- candid: assign gamma=0.5 ambiguity=20 support=0.02..20.0 transposed=10.0 observ able=10.0 structure=0.75 smooth=0.5 volume=0.001 rsupport=0.75 tsupport=1.0 0 quality=0.2 violation=1.5 Peak 2 (9.32, 0.59, 22.44 ppm): 2 chemical-shift based assignments, quality = 0.0799, support = 4.78, residual support = 62.4: HN ILE 29 - QD1 LEU 23 4.02 +/- 0.95 41.445% * 70.9374% (0.11 4.23 21.63) = 63.338% kept HN LEU 23 - QD1 LEU 23 3.31 +/- 0.78 58.555% * 29.0626% (0.03 5.74 132.91) = 36.662% kept Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 3 (9.05, 1.10, 22.32 ppm): 4 chemical-shift based assignments, quality = 0.315, support = 4.53, residual support = 21.5: HN THR 79 - QG2 THR 79 2.83 +/- 0.57 81.457% * 95.0231% (0.32 4.56 21.62) = 99.497% kept HN GLY 30 - QG2 THR 79 13.22 +/- 4.81 8.253% * 4.4170% (0.27 0.25 0.02) = 0.469% kept HN LYS+ 66 - QG2 THR 79 11.89 +/- 3.92 7.695% * 0.2383% (0.18 0.02 0.02) = 0.024% HN GLU- 54 - QG2 THR 79 16.57 +/- 6.56 2.596% * 0.3217% (0.24 0.02 0.02) = 0.011% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 4 (8.81, -0.03, 22.36 ppm): 4 chemical-shift based assignments, quality = 0.209, support = 4.31, residual support = 49.0: HN SER 69 - QD1 LEU 74 2.95 +/- 0.90 88.337% * 35.9832% (0.15 4.61 52.80) = 92.712% kept HN ASN 57 - QD1 LEU 74 14.96 +/- 5.41 4.049% * 31.7355% (0.99 0.63 0.02) = 3.748% kept HN LYS+ 60 - QD1 LEU 74 13.38 +/- 4.58 4.794% * 15.3683% (0.76 0.40 0.02) = 2.149% kept HN LYS+ 32 - QD1 LEU 74 13.52 +/- 3.62 2.820% * 16.9130% (0.94 0.35 0.02) = 1.391% kept Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 5 (8.60, 1.38, 22.40 ppm): 4 chemical-shift based assignments, quality = 0.597, support = 3.5, residual support = 8.74: HN THR 39 - QG2 THR 39 2.82 +/- 0.64 61.337% * 49.9341% (0.56 4.02 11.06) = 77.192% kept HN VAL 80 - QG2 THR 39 9.75 +/- 6.33 22.505% * 24.0655% (0.52 2.09 0.35) = 13.650% kept HN LYS+ 20 - QG2 THR 39 9.04 +/- 3.20 14.051% * 25.8358% (0.99 1.18 1.68) = 9.149% kept HN VAL 73 - QG2 THR 39 13.15 +/- 4.34 2.108% * 0.1646% (0.37 0.02 0.02) = 0.009% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 6 (8.47, -0.03, 22.34 ppm): 6 chemical-shift based assignments, quality = 0.53, support = 5.64, residual support = 123.2: HN LEU 74 - QD1 LEU 74 2.46 +/- 0.98 82.744% * 84.6476% (0.53 5.75 125.80) = 97.917% kept HN LYS+ 113 - QD1 LEU 74 9.64 +/- 3.44 10.701% * 13.6848% (0.73 0.67 0.02) = 2.047% kept HN GLY 92 - QD1 LEU 74 13.96 +/- 4.68 1.805% * 0.5489% (0.98 0.02 0.02) = 0.014% HN GLU- 18 - QD1 LEU 74 12.73 +/- 4.13 1.724% * 0.3396% (0.61 0.02 0.02) = 0.008% HN GLU- 107 - QD1 LEU 74 14.83 +/- 4.61 0.997% * 0.5489% (0.98 0.02 0.02) = 0.008% HN GLU- 10 - QD1 LEU 74 16.69 +/- 4.81 2.028% * 0.2302% (0.41 0.02 0.02) = 0.007% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 7 (7.34, 4.28, 63.84 ppm): 7 chemical-shift based assignments, quality = 0.194, support = 0.665, residual support = 0.435: QE PHE 34 - HA VAL 122 14.86 +/- 4.02 13.320% * 45.9484% (0.26 0.79 0.22) = 41.253% kept HN ARG+ 84 - HA VAL 122 11.70 +/- 4.74 27.100% * 17.7850% (0.10 0.75 0.90) = 32.487% kept HZ PHE 34 - HA VAL 122 16.73 +/- 4.55 9.516% * 21.3050% (0.26 0.37 0.22) = 13.665% kept QD PHE 34 - HA VAL 122 15.43 +/- 3.73 12.439% * 12.9943% (0.14 0.42 0.22) = 10.895% kept HZ2 TRP 51 - HA VAL 122 19.35 +/- 5.83 13.014% * 1.1665% (0.26 0.02 0.02) = 1.023% kept HN VAL 47 - HA VAL 122 16.92 +/- 4.00 13.067% * 0.5195% (0.11 0.02 0.02) = 0.458% kept HE22 GLN 102 - HA VAL 122 18.60 +/- 5.13 11.545% * 0.2813% (0.06 0.02 0.02) = 0.219% kept Distance limit 4.73 A violated in 14 structures by 4.27 A, kept. Not enough quality. Peak unassigned. Peak 8 (7.33, 0.11, 22.44 ppm): 6 chemical-shift based assignments, quality = 0.714, support = 5.15, residual support = 91.4: HN VAL 47 - QG2 VAL 47 2.23 +/- 0.56 66.872% * 50.3129% (0.67 5.75 106.92) = 85.443% kept HZ PHE 34 - QG2 VAL 47 6.86 +/- 2.26 14.261% * 23.3327% (0.97 1.84 0.43) = 8.450% kept QE PHE 34 - QG2 VAL 47 6.01 +/- 1.63 12.027% * 17.6354% (0.97 1.39 0.43) = 5.386% kept QD PHE 34 - QG2 VAL 47 6.80 +/- 1.34 3.967% * 5.8292% (0.75 0.60 0.43) = 0.587% kept HZ2 TRP 51 - QG2 VAL 47 8.94 +/- 1.93 1.868% * 2.7249% (0.97 0.21 5.01) = 0.129% kept HN ARG+ 84 - QG2 VAL 47 12.48 +/- 3.04 1.005% * 0.1648% (0.63 0.02 0.02) = 0.004% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 9 (7.21, 0.58, 22.44 ppm): 2 chemical-shift based assignments, quality = 0.212, support = 4.88, residual support = 48.2: HH2 TRP 51 - QD1 LEU 23 2.49 +/- 0.73 73.076% * 58.0005% (0.21 5.26 48.18) = 78.939% kept HN TRP 51 - QD1 LEU 23 5.30 +/- 1.37 26.924% * 41.9995% (0.23 3.43 48.18) = 21.061% kept Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 10 (7.07, -0.03, 22.30 ppm): 2 chemical-shift based assignments, quality = 0.781, support = 2.84, residual support = 19.1: T QD TYR 83 - QD1 LEU 74 4.47 +/- 1.40 80.885% * 99.9689% (0.78 10.00 2.84 19.08) = 99.993% kept QE PHE 21 - QD1 LEU 74 10.11 +/- 2.37 19.115% * 0.0311% (0.24 1.00 0.02 0.02) = 0.007% Distance limit 4.74 A violated in 2 structures by 0.45 A, kept. Peak 11 (7.02, 0.11, 22.43 ppm): 1 chemical-shift based assignment, quality = 0.515, support = 4.36, residual support = 21.8: T QE PHE 21 - QG2 VAL 47 2.75 +/- 0.95 100.000% *100.0000% (0.52 10.00 4.36 21.82) = 100.000% kept Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 12 (6.90, 0.11, 22.43 ppm): 3 chemical-shift based assignments, quality = 0.59, support = 3.27, residual support = 21.3: QD PHE 21 - QG2 VAL 47 3.64 +/- 1.10 77.604% * 90.3973% (0.59 3.34 21.82) = 97.750% kept HD21 ASN 119 - QG2 VAL 47 14.83 +/- 5.21 18.048% * 8.7411% (0.40 0.48 0.02) = 2.198% kept HD22 ASN 15 - QG2 VAL 47 14.50 +/- 2.82 4.349% * 0.8616% (0.95 0.02 0.02) = 0.052% Distance limit 4.60 A violated in 0 structures by 0.09 A, kept. Peak 13 (6.73, 0.58, 22.44 ppm): 2 chemical-shift based assignments, quality = 0.161, support = 4.2, residual support = 48.2: HZ3 TRP 51 - QD1 LEU 23 3.02 +/- 0.54 90.929% * 99.3252% (0.16 4.20 48.18) = 99.932% kept QE TYR 83 - QD1 LEU 23 11.01 +/- 4.07 9.071% * 0.6748% (0.23 0.02 0.02) = 0.068% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 14 (4.84, 4.05, 63.83 ppm): 6 chemical-shift based assignments, quality = 0.382, support = 1.71, residual support = 6.47: HB THR 39 - HB3 SER 85 8.16 +/- 7.19 42.154% * 63.1078% (0.33 2.01 8.07) = 79.982% kept HA THR 96 - HB3 SER 85 14.43 +/- 4.53 18.781% * 33.9489% (0.62 0.57 0.12) = 19.169% kept HA ASP- 115 - HB3 SER 85 16.87 +/- 6.78 22.240% * 0.6920% (0.36 0.02 0.02) = 0.463% kept HA THR 96 - HA VAL 125 24.78 +/- 4.84 5.721% * 1.0683% (0.55 0.02 0.02) = 0.184% kept HA ASP- 115 - HA VAL 125 15.25 +/- 4.46 8.493% * 0.6198% (0.32 0.02 0.02) = 0.158% kept HB THR 39 - HA VAL 125 22.69 +/- 4.27 2.611% * 0.5633% (0.29 0.02 0.02) = 0.044% Distance limit 4.11 A violated in 4 structures by 1.39 A, kept. Peak 15 (4.83, 3.86, 63.83 ppm): 16 chemical-shift based assignments, quality = 0.544, support = 2.38, residual support = 7.39: HB THR 39 - HB2 SER 85 8.69 +/- 7.63 28.349% * 79.2031% (0.56 2.55 8.07) = 91.448% kept HA THR 96 - HB2 SER 85 14.86 +/- 4.76 11.057% * 14.2154% (0.41 0.63 0.12) = 6.402% kept HA LEU 23 - HB3 SER 27 8.05 +/- 0.98 10.424% * 4.3110% (0.17 0.46 0.14) = 1.830% kept HA ASP- 115 - HB2 SER 85 17.64 +/- 6.70 11.315% * 0.2171% (0.20 0.02 0.02) = 0.100% kept HA THR 96 - HB3 SER 27 12.67 +/- 2.23 2.996% * 0.4402% (0.40 0.02 0.02) = 0.054% HB THR 39 - HB3 SER 27 18.28 +/- 3.62 1.825% * 0.6063% (0.55 0.02 0.02) = 0.045% HA THR 96 - HB3 SER 77 17.06 +/- 4.16 7.968% * 0.0922% (0.08 0.02 0.02) = 0.030% HB THR 39 - HB3 SER 77 14.00 +/- 5.21 5.037% * 0.1270% (0.11 0.02 0.02) = 0.026% HB THR 39 - HB3 SER 88 13.44 +/- 5.81 2.994% * 0.1258% (0.11 0.02 0.02) = 0.015% HA ASP- 115 - HB3 SER 27 21.29 +/- 5.58 1.670% * 0.2119% (0.19 0.02 0.02) = 0.014% HA ASP- 115 - HB3 SER 88 20.49 +/- 7.37 6.028% * 0.0440% (0.04 0.02 0.02) = 0.011% HA ASP- 115 - HB3 SER 77 15.00 +/- 4.47 5.669% * 0.0444% (0.04 0.02 0.02) = 0.010% HA THR 96 - HB3 SER 88 16.52 +/- 2.37 1.545% * 0.0913% (0.08 0.02 0.02) = 0.006% HA LEU 23 - HB2 SER 85 19.41 +/- 4.16 0.594% * 0.1921% (0.17 0.02 0.02) = 0.005% HA LEU 23 - HB3 SER 77 19.11 +/- 6.64 1.954% * 0.0393% (0.04 0.02 0.02) = 0.003% HA LEU 23 - HB3 SER 88 23.06 +/- 3.52 0.577% * 0.0389% (0.04 0.02 0.02) = 0.001% Distance limit 4.21 A violated in 3 structures by 0.78 A, kept. Peak 16 (4.79, 1.38, 22.41 ppm): 3 chemical-shift based assignments, quality = 0.152, support = 1.41, residual support = 11.1: O HB THR 39 - QG2 THR 39 2.16 +/- 0.01 94.645% * 98.6881% (0.15 10.0 1.41 11.06) = 99.954% kept HA ASN 15 - QG2 THR 39 12.21 +/- 3.27 4.851% * 0.8356% (0.91 1.0 0.02 0.02) = 0.043% HA LEU 23 - QG2 THR 39 13.94 +/- 2.81 0.504% * 0.4763% (0.52 1.0 0.02 0.02) = 0.003% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 17 (4.80, 0.58, 22.43 ppm): 3 chemical-shift based assignments, quality = 0.185, support = 5.56, residual support = 132.9: HA LEU 23 - QD1 LEU 23 2.83 +/- 0.83 96.479% * 99.5797% (0.19 5.56 132.91) = 99.993% kept HB THR 39 - QD1 LEU 23 12.12 +/- 2.51 2.579% * 0.1698% (0.09 0.02 0.02) = 0.005% HA ASN 15 - QD1 LEU 23 15.64 +/- 1.54 0.942% * 0.2505% (0.13 0.02 0.02) = 0.002% Distance limit 3.94 A violated in 0 structures by 0.01 A, kept. Peak 19 (4.52, 1.38, 22.37 ppm): 12 chemical-shift based assignments, quality = 0.246, support = 2.24, residual support = 18.6: HB THR 79 - QG2 THR 39 11.13 +/- 6.56 12.752% * 71.8513% (0.37 1.81 10.22) = 55.224% kept HB THR 79 - HG2 LYS+ 78 4.45 +/- 1.18 33.351% * 19.8117% (0.06 3.01 31.66) = 39.823% kept HA SER 77 - HG2 LYS+ 78 6.28 +/- 1.09 16.464% * 2.9594% (0.02 1.25 12.13) = 2.937% kept HB THR 46 - QG2 THR 39 7.96 +/- 2.01 11.802% * 1.9549% (0.92 0.02 0.02) = 1.391% kept HA LEU 17 - QG2 THR 39 9.49 +/- 3.57 9.558% * 0.5888% (0.28 0.02 0.02) = 0.339% kept HA SER 77 - QG2 THR 39 11.94 +/- 5.04 8.569% * 0.2866% (0.13 0.02 0.02) = 0.148% kept HA ALA 103 - QG2 THR 39 18.99 +/- 3.00 0.520% * 1.5378% (0.72 0.02 0.02) = 0.048% HB THR 46 - HG2 LYS+ 78 17.62 +/- 5.43 2.005% * 0.3235% (0.15 0.02 0.02) = 0.039% HA ALA 103 - HG2 LYS+ 78 21.89 +/- 8.00 1.524% * 0.2545% (0.12 0.02 0.02) = 0.023% HA CYS 123 - QG2 THR 39 15.94 +/- 4.25 0.899% * 0.2866% (0.13 0.02 0.02) = 0.016% HA LEU 17 - HG2 LYS+ 78 15.68 +/- 4.93 1.656% * 0.0974% (0.05 0.02 0.02) = 0.010% HA CYS 123 - HG2 LYS+ 78 15.22 +/- 2.95 0.900% * 0.0474% (0.02 0.02 0.02) = 0.003% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 20 (4.44, 1.54, 22.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 21 (4.38, 3.90, 63.86 ppm): 60 chemical-shift based assignments, quality = 0.358, support = 2.05, residual support = 7.0: O T HA SER 27 - HB3 SER 27 2.83 +/- 0.29 25.804% * 72.3469% (0.40 10.0 10.00 2.00 6.04) = 87.060% kept O T HA SER 88 - HB3 SER 88 2.82 +/- 0.20 25.835% * 8.0641% (0.04 10.0 10.00 2.73 16.98) = 9.715% kept T HA SER 88 - HB2 SER 85 7.25 +/- 1.84 3.399% * 11.4651% (0.19 1.0 10.00 0.67 0.02) = 1.817% kept HA2 GLY 26 - HB3 SER 27 5.29 +/- 0.79 5.182% * 5.6383% (0.27 1.0 1.00 2.26 6.72) = 1.362% kept HA LYS+ 60 - HB3 SER 27 17.01 +/- 4.29 2.411% * 0.0711% (0.39 1.0 1.00 0.02 0.02) = 0.008% HA ALA 91 - HB2 SER 85 11.54 +/- 3.03 2.247% * 0.0383% (0.21 1.0 1.00 0.02 0.02) = 0.004% HA THR 95 - HB2 SER 85 14.04 +/- 4.13 4.046% * 0.0160% (0.09 1.0 1.00 0.02 0.02) = 0.003% HA ALA 91 - HB3 SER 77 16.54 +/- 7.05 5.387% * 0.0107% (0.06 1.0 1.00 0.02 0.02) = 0.003% HA TRP 51 - HB2 SER 77 19.10 +/- 7.04 1.530% * 0.0364% (0.20 1.0 1.00 0.02 0.02) = 0.003% HA ALA 91 - HB2 SER 77 17.22 +/- 7.13 1.544% * 0.0338% (0.19 1.0 1.00 0.02 0.02) = 0.002% HA TRP 51 - HB3 SER 27 12.08 +/- 3.09 0.668% * 0.0700% (0.39 1.0 1.00 0.02 0.02) = 0.002% HA ALA 37 - HB2 SER 85 12.71 +/- 6.02 1.056% * 0.0427% (0.24 1.0 1.00 0.02 0.02) = 0.002% T HA SER 27 - HB2 SER 85 20.81 +/- 4.36 0.097% * 0.4263% (0.23 1.0 10.00 0.02 0.02) = 0.002% T HA SER 88 - HB3 SER 27 23.03 +/- 4.09 0.068% * 0.5806% (0.32 1.0 10.00 0.02 0.02) = 0.002% HA TRP 51 - HB3 SER 77 18.63 +/- 7.19 2.072% * 0.0115% (0.06 1.0 1.00 0.02 0.02) = 0.001% T HA SER 88 - HB3 SER 77 16.71 +/- 3.69 0.236% * 0.0956% (0.05 1.0 10.00 0.02 0.02) = 0.001% T HA SER 27 - HB3 SER 77 20.65 +/- 6.89 0.178% * 0.1191% (0.07 1.0 10.00 0.02 0.02) = 0.001% HA ASN 57 - HB3 SER 27 14.63 +/- 4.71 0.657% * 0.0298% (0.16 1.0 1.00 0.02 0.02) = 0.001% HA THR 95 - HB2 SER 77 18.15 +/- 4.34 1.185% * 0.0141% (0.08 1.0 1.00 0.02 0.02) = 0.001% HA THR 95 - HB3 SER 77 17.39 +/- 4.43 3.176% * 0.0045% (0.02 1.0 1.00 0.02 0.02) = 0.001% HB THR 61 - HB3 SER 27 16.65 +/- 3.56 0.242% * 0.0581% (0.32 1.0 1.00 0.02 0.02) = 0.001% HA ALA 91 - HB3 SER 88 8.99 +/- 1.73 1.411% * 0.0090% (0.05 1.0 1.00 0.02 0.02) = 0.001% HA PRO 112 - HB3 SER 27 18.91 +/- 6.69 1.133% * 0.0112% (0.06 1.0 1.00 0.02 0.02) = 0.001% HA ALA 37 - HB3 SER 88 14.65 +/- 6.34 1.093% * 0.0101% (0.06 1.0 1.00 0.02 0.02) = 0.001% HA TRP 51 - HB2 SER 85 19.82 +/- 5.38 0.262% * 0.0412% (0.23 1.0 1.00 0.02 0.02) = 0.001% HA2 GLY 26 - HB2 SER 77 20.54 +/- 7.90 0.306% * 0.0259% (0.14 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 60 - HB2 SER 77 18.60 +/- 5.70 0.212% * 0.0370% (0.20 1.0 1.00 0.02 0.02) = 0.000% HA ALA 37 - HB2 SER 77 18.56 +/- 5.39 0.202% * 0.0377% (0.21 1.0 1.00 0.02 0.02) = 0.000% HA PRO 104 - HB3 SER 27 17.31 +/- 6.28 0.366% * 0.0202% (0.11 1.0 1.00 0.02 0.02) = 0.000% HA SER 88 - HB2 SER 77 17.32 +/- 3.80 0.208% * 0.0302% (0.17 1.0 1.00 0.02 0.02) = 0.000% HA ALA 91 - HB3 SER 27 22.40 +/- 4.05 0.096% * 0.0650% (0.36 1.0 1.00 0.02 0.02) = 0.000% HA THR 95 - HB3 SER 27 15.30 +/- 2.45 0.229% * 0.0272% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA SER 27 - HB2 SER 77 21.19 +/- 6.84 0.160% * 0.0376% (0.21 1.0 1.00 0.02 0.02) = 0.000% T HA SER 27 - HB3 SER 88 23.88 +/- 4.15 0.058% * 0.1005% (0.06 1.0 10.00 0.02 0.02) = 0.000% HB THR 61 - HB2 SER 77 17.12 +/- 4.44 0.194% * 0.0302% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB THR 61 - HB2 SER 85 18.44 +/- 4.21 0.147% * 0.0342% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA ALA 37 - HB3 SER 27 21.91 +/- 2.30 0.067% * 0.0725% (0.40 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 60 - HB2 SER 85 20.00 +/- 4.68 0.108% * 0.0419% (0.23 1.0 1.00 0.02 0.02) = 0.000% HA PRO 112 - HB2 SER 77 14.99 +/- 5.42 0.779% * 0.0058% (0.03 1.0 1.00 0.02 0.77) = 0.000% HA ASN 57 - HB2 SER 77 19.26 +/- 7.58 0.288% * 0.0155% (0.09 1.0 1.00 0.02 0.02) = 0.000% HA PRO 104 - HB2 SER 77 20.46 +/- 8.26 0.417% * 0.0105% (0.06 1.0 1.00 0.02 0.02) = 0.000% HA ASN 57 - HB2 SER 85 19.78 +/- 5.08 0.216% * 0.0176% (0.10 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 26 - HB2 SER 85 20.59 +/- 4.61 0.105% * 0.0293% (0.16 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 26 - HB3 SER 77 20.02 +/- 7.79 0.371% * 0.0082% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 60 - HB3 SER 77 18.16 +/- 5.64 0.249% * 0.0117% (0.06 1.0 1.00 0.02 0.02) = 0.000% HA ALA 37 - HB3 SER 77 17.85 +/- 5.12 0.231% * 0.0119% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA PRO 112 - HB2 SER 85 18.32 +/- 4.93 0.376% * 0.0066% (0.04 1.0 1.00 0.02 0.02) = 0.000% HA PRO 112 - HB3 SER 88 20.96 +/- 7.27 1.455% * 0.0016% (0.01 1.0 1.00 0.02 0.02) = 0.000% HB THR 61 - HB3 SER 77 16.74 +/- 4.36 0.210% * 0.0096% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA ASN 57 - HB3 SER 77 18.94 +/- 7.36 0.331% * 0.0049% (0.03 1.0 1.00 0.02 0.02) = 0.000% HA PRO 112 - HB3 SER 77 14.96 +/- 5.29 0.653% * 0.0018% (0.01 1.0 1.00 0.02 0.77) = 0.000% HA PRO 104 - HB3 SER 77 20.33 +/- 7.92 0.345% * 0.0033% (0.02 1.0 1.00 0.02 0.02) = 0.000% HA THR 95 - HB3 SER 88 14.59 +/- 2.48 0.230% * 0.0038% (0.02 1.0 1.00 0.02 0.02) = 0.000% HA TRP 51 - HB3 SER 88 23.94 +/- 5.11 0.086% * 0.0097% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA PRO 104 - HB2 SER 85 24.20 +/- 4.26 0.061% * 0.0119% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB THR 61 - HB3 SER 88 22.83 +/- 5.03 0.090% * 0.0081% (0.04 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 60 - HB3 SER 88 24.13 +/- 5.44 0.070% * 0.0099% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 26 - HB3 SER 88 24.05 +/- 3.91 0.057% * 0.0069% (0.04 1.0 1.00 0.02 0.02) = 0.000% HA ASN 57 - HB3 SER 88 24.31 +/- 4.81 0.058% * 0.0041% (0.02 1.0 1.00 0.02 0.02) = 0.000% HA PRO 104 - HB3 SER 88 27.31 +/- 4.99 0.050% * 0.0028% (0.02 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 27 (4.10, 1.54, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 28 (4.05, 4.06, 63.78 ppm): 4 diagonal assignments: HA VAL 125 - HA VAL 125 (0.86) kept HB3 SER 85 - HB3 SER 85 (0.64) kept HB2 SER 49 - HB2 SER 49 (0.11) kept HB3 SER 49 - HB3 SER 49 (0.02) kept Peak 29 (4.02, 1.38, 22.37 ppm): 10 chemical-shift based assignments, quality = 0.725, support = 2.04, residual support = 24.5: HA THR 38 - QG2 THR 39 3.91 +/- 0.70 44.511% * 89.7569% (0.76 2.14 25.68) = 93.282% kept HB3 SER 85 - QG2 THR 39 7.47 +/- 5.68 35.761% * 7.8572% (0.22 0.64 8.07) = 6.561% kept HB THR 95 - QG2 THR 39 10.16 +/- 2.91 6.416% * 0.6213% (0.56 0.02 0.02) = 0.093% HA VAL 13 - QG2 THR 39 14.50 +/- 3.27 1.273% * 1.0949% (0.99 0.02 0.02) = 0.033% HB THR 95 - HG2 LYS+ 78 17.49 +/- 4.16 4.245% * 0.1041% (0.09 0.02 0.02) = 0.010% HA VAL 13 - HG2 LYS+ 78 19.43 +/- 6.92 1.983% * 0.1835% (0.17 0.02 0.02) = 0.008% HB3 SER 49 - QG2 THR 39 13.21 +/- 1.47 1.409% * 0.1718% (0.16 0.02 0.02) = 0.006% HA THR 38 - HG2 LYS+ 78 16.43 +/- 6.21 1.545% * 0.1405% (0.13 0.02 0.02) = 0.005% HB3 SER 85 - HG2 LYS+ 78 11.95 +/- 2.19 1.895% * 0.0409% (0.04 0.02 0.02) = 0.002% HB3 SER 49 - HG2 LYS+ 78 20.53 +/- 5.24 0.963% * 0.0288% (0.03 0.02 0.02) = 0.001% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 30 (3.95, -0.03, 22.35 ppm): 3 chemical-shift based assignments, quality = 0.99, support = 4.97, residual support = 125.8: HA LEU 74 - QD1 LEU 74 2.74 +/- 0.69 91.042% * 99.4460% (0.99 4.97 125.80) = 99.973% kept HA1 GLY 114 - QD1 LEU 74 11.28 +/- 3.63 4.291% * 0.4025% (1.00 0.02 0.02) = 0.019% HB THR 96 - QD1 LEU 74 14.48 +/- 4.49 4.667% * 0.1514% (0.37 0.02 0.02) = 0.008% Distance limit 3.93 A violated in 0 structures by 0.01 A, kept. Peak 33 (3.88, 4.05, 63.82 ppm): 20 chemical-shift based assignments, quality = 0.327, support = 1.18, residual support = 7.0: O HB2 SER 85 - HB3 SER 85 1.75 +/- 0.00 79.258% * 67.6881% (0.31 10.0 1.00 1.17 7.24) = 96.382% kept HD2 PRO 86 - HB3 SER 85 4.16 +/- 0.51 7.309% * 26.6542% (0.90 1.0 1.00 1.57 0.58) = 3.500% kept T HB3 SER 77 - HB3 SER 85 12.85 +/- 2.95 2.662% * 1.2718% (0.34 1.0 10.00 0.02 0.02) = 0.061% T HB3 SER 88 - HB3 SER 85 8.14 +/- 1.76 1.392% * 1.0459% (0.28 1.0 10.00 0.02 0.02) = 0.026% HD2 PRO 116 - HB3 SER 85 17.35 +/- 6.11 1.189% * 0.3359% (0.89 1.0 1.00 0.02 0.02) = 0.007% HD3 PRO 35 - HB3 SER 85 12.83 +/- 4.48 0.843% * 0.3270% (0.87 1.0 1.00 0.02 0.02) = 0.005% HB3 SER 77 - HA VAL 125 15.37 +/- 4.32 1.474% * 0.1307% (0.35 1.0 1.00 0.02 0.02) = 0.003% HA2 GLY 114 - HB3 SER 85 18.30 +/- 6.46 1.415% * 0.1272% (0.34 1.0 1.00 0.02 0.02) = 0.003% HB2 SER 77 - HA VAL 125 14.96 +/- 4.17 1.517% * 0.0868% (0.23 1.0 1.00 0.02 0.02) = 0.002% HD2 PRO 86 - HA VAL 125 21.27 +/- 6.20 0.364% * 0.3483% (0.92 1.0 1.00 0.02 0.02) = 0.002% HA2 GLY 114 - HA VAL 125 15.95 +/- 5.77 0.675% * 0.1307% (0.35 1.0 1.00 0.02 0.02) = 0.002% HD2 PRO 116 - HA VAL 125 15.70 +/- 4.78 0.246% * 0.3452% (0.91 1.0 1.00 0.02 0.02) = 0.002% HB2 SER 77 - HB3 SER 85 13.49 +/- 2.78 0.872% * 0.0845% (0.22 1.0 1.00 0.02 0.02) = 0.001% HA GLU- 45 - HB3 SER 85 15.02 +/- 4.31 0.271% * 0.2192% (0.58 1.0 1.00 0.02 0.02) = 0.001% HD3 PRO 35 - HA VAL 125 25.04 +/- 4.86 0.066% * 0.3361% (0.89 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 85 - HA VAL 125 21.51 +/- 5.08 0.181% * 0.1188% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 27 - HB3 SER 85 20.01 +/- 4.25 0.084% * 0.2055% (0.54 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 45 - HA VAL 125 23.19 +/- 5.24 0.064% * 0.2253% (0.60 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 27 - HA VAL 125 26.19 +/- 6.92 0.050% * 0.2112% (0.56 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 88 - HA VAL 125 24.31 +/- 6.67 0.068% * 0.1075% (0.28 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 34 (3.86, 3.85, 63.84 ppm): 4 diagonal assignments: HB2 SER 85 - HB2 SER 85 (0.94) kept HB3 SER 27 - HB3 SER 27 (0.72) kept HB3 SER 88 - HB3 SER 88 (0.21) kept HB3 SER 77 - HB3 SER 77 (0.20) kept Peak 35 (3.87, 3.49, 63.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 36 (3.75, 3.72, 63.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 37 (3.59, 3.87, 63.87 ppm): 15 chemical-shift based assignments, quality = 0.441, support = 0.02, residual support = 0.0365: HD2 PRO 31 - HB3 SER 27 9.49 +/- 2.12 16.391% * 15.1707% (0.51 0.02 0.02) = 35.934% kept HD2 PRO 104 - HB3 SER 27 16.57 +/- 5.05 6.087% * 20.9385% (0.70 0.02 0.02) = 18.419% kept HD2 PRO 31 - HB2 SER 85 16.14 +/- 4.38 8.098% * 13.3982% (0.45 0.02 0.02) = 15.679% kept HD2 PRO 112 - HB3 SER 27 17.83 +/- 6.81 11.782% * 5.0499% (0.17 0.02 0.02) = 8.598% kept HD2 PRO 104 - HB3 SER 77 20.12 +/- 7.22 5.376% * 5.2708% (0.18 0.02 0.02) = 4.095% kept HD2 PRO 31 - HB3 SER 77 17.48 +/- 6.16 6.848% * 3.8189% (0.13 0.02 0.02) = 3.779% kept HD2 PRO 104 - HB2 SER 85 23.63 +/- 3.62 1.375% * 18.4920% (0.62 0.02 0.02) = 3.674% kept HD2 PRO 31 - HB3 SER 88 18.88 +/- 4.93 5.440% * 3.6145% (0.12 0.02 0.02) = 2.842% kept HD2 PRO 112 - HB2 SER 85 17.97 +/- 3.83 2.854% * 4.4599% (0.15 0.02 0.02) = 1.840% kept HD2 PRO 112 - HB3 SER 77 14.34 +/- 5.82 9.787% * 1.2712% (0.04 0.02 0.77) = 1.798% kept HD2 PRO 104 - HB2 SER 77 20.34 +/- 7.42 5.268% * 1.1820% (0.04 0.02 0.02) = 0.900% kept HD2 PRO 112 - HB3 SER 88 20.95 +/- 6.04 4.559% * 1.2032% (0.04 0.02 0.02) = 0.793% kept HD2 PRO 31 - HB2 SER 77 18.04 +/- 5.73 5.630% * 0.8564% (0.03 0.02 0.02) = 0.697% kept HD2 PRO 104 - HB3 SER 88 27.04 +/- 4.02 0.765% * 4.9888% (0.17 0.02 0.02) = 0.551% kept HD2 PRO 112 - HB2 SER 77 14.40 +/- 5.78 9.740% * 0.2851% (0.01 0.02 0.77) = 0.401% kept Distance limit 4.07 A violated in 17 structures by 2.96 A, eliminated. Peak unassigned. Peak 39 (3.52, 0.11, 22.43 ppm): 3 chemical-shift based assignments, quality = 0.905, support = 2.8, residual support = 8.45: HA LYS+ 44 - QG2 VAL 47 2.84 +/- 1.06 91.939% * 99.2823% (0.90 2.81 8.45) = 99.975% kept HA1 GLY 26 - QG2 VAL 47 12.08 +/- 2.05 2.833% * 0.6139% (0.78 0.02 0.02) = 0.019% HB2 SER 69 - QG2 VAL 47 14.38 +/- 3.37 5.229% * 0.1038% (0.13 0.02 0.02) = 0.006% Distance limit 4.73 A violated in 0 structures by 0.01 A, kept. Peak 40 (3.53, -0.03, 22.30 ppm): 3 chemical-shift based assignments, quality = 0.405, support = 4.04, residual support = 52.8: T HB2 SER 69 - QD1 LEU 74 2.75 +/- 0.76 95.892% * 99.5243% (0.40 10.00 4.04 52.80) = 99.990% kept HA LYS+ 44 - QD1 LEU 74 12.82 +/- 2.88 2.340% * 0.2336% (0.95 1.00 0.02 0.02) = 0.006% HA1 GLY 26 - QD1 LEU 74 16.10 +/- 6.23 1.768% * 0.2421% (0.98 1.00 0.02 0.02) = 0.004% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 41 (3.08, 0.11, 22.44 ppm): 4 chemical-shift based assignments, quality = 0.847, support = 4.5, residual support = 106.8: O T HA VAL 47 - QG2 VAL 47 2.83 +/- 0.40 77.851% * 98.3144% (0.85 10.0 10.00 4.50 106.92) = 99.854% kept HB3 TRP 51 - QG2 VAL 47 7.43 +/- 1.60 6.575% * 1.6166% (0.15 1.0 1.00 1.85 5.01) = 0.139% kept HA1 GLY 58 - QG2 VAL 47 7.78 +/- 1.96 14.098% * 0.0375% (0.32 1.0 1.00 0.02 0.02) = 0.007% HB3 ASP- 25 - QG2 VAL 47 12.16 +/- 2.07 1.476% * 0.0315% (0.27 1.0 1.00 0.02 0.02) = 0.001% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 43 (2.26, 0.95, 22.31 ppm): 32 chemical-shift based assignments, quality = 0.738, support = 1.55, residual support = 1.3: T HG2 PRO 112 - QG2 VAL 62 10.14 +/- 5.14 6.692% * 35.1897% (0.82 10.00 1.89 1.78) = 35.193% kept T HG2 PRO 112 - QG2 VAL 73 9.22 +/- 5.00 6.550% * 31.9416% (0.85 10.00 1.66 0.63) = 31.265% kept T HB3 PRO 112 - QG2 VAL 62 10.66 +/- 5.77 7.283% * 16.6231% (0.56 10.00 1.32 1.78) = 18.091% kept T HB3 PRO 112 - QG2 VAL 73 9.95 +/- 4.93 6.303% * 11.0125% (0.58 10.00 0.84 0.63) = 10.372% kept HG3 GLU- 75 - QG2 VAL 73 6.32 +/- 2.02 8.435% * 0.9911% (0.70 1.00 0.63 0.02) = 1.249% kept HG2 GLU- 64 - QG2 VAL 62 5.59 +/- 1.77 8.942% * 0.8618% (0.46 1.00 0.83 4.10) = 1.152% kept HB2 LYS+ 44 - QG2 VAL 62 6.28 +/- 3.74 11.443% * 0.6329% (0.21 1.00 1.34 0.02) = 1.082% kept HG3 GLU- 64 - QG2 VAL 62 4.99 +/- 1.61 9.451% * 0.6838% (0.22 1.00 1.36 4.10) = 0.966% kept HA1 GLY 58 - QG2 VAL 62 8.28 +/- 2.07 5.863% * 0.2126% (0.38 1.00 0.25 0.02) = 0.186% kept T HB VAL 80 - QG2 VAL 73 10.86 +/- 2.50 3.470% * 0.3409% (0.75 10.00 0.02 0.02) = 0.177% kept T HB VAL 80 - QG2 VAL 62 13.05 +/- 4.69 2.139% * 0.3296% (0.73 10.00 0.02 0.02) = 0.105% kept T HB3 PRO 35 - QG2 VAL 62 15.39 +/- 3.76 1.148% * 0.3576% (0.79 10.00 0.02 0.02) = 0.061% T HB3 PRO 35 - QG2 VAL 73 16.54 +/- 4.71 0.422% * 0.3699% (0.82 10.00 0.02 0.02) = 0.023% HG3 GLU- 54 - QG2 VAL 62 13.84 +/- 3.89 3.280% * 0.0379% (0.84 1.00 0.02 0.02) = 0.019% HG2 GLU- 64 - QG2 VAL 73 12.81 +/- 3.96 4.062% * 0.0214% (0.47 1.00 0.02 0.02) = 0.013% HB3 LYS+ 117 - QG2 VAL 62 14.82 +/- 5.60 1.751% * 0.0304% (0.67 1.00 0.02 0.02) = 0.008% HG2 GLU- 56 - QG2 VAL 62 11.69 +/- 3.82 2.443% * 0.0185% (0.41 1.00 0.02 0.02) = 0.007% HG3 GLU- 56 - QG2 VAL 62 11.83 +/- 3.92 1.675% * 0.0143% (0.32 1.00 0.02 0.02) = 0.004% HG3 GLU- 75 - QG2 VAL 62 12.80 +/- 3.13 0.699% * 0.0304% (0.67 1.00 0.02 0.02) = 0.003% HB3 ASN 15 - QG2 VAL 73 16.25 +/- 5.88 0.829% * 0.0238% (0.53 1.00 0.02 0.02) = 0.003% HB3 LYS+ 117 - QG2 VAL 73 12.11 +/- 2.72 0.620% * 0.0315% (0.70 1.00 0.02 0.02) = 0.003% HG3 GLU- 107 - QG2 VAL 73 16.34 +/- 5.27 0.459% * 0.0385% (0.85 1.00 0.02 0.02) = 0.003% HG3 GLU- 107 - QG2 VAL 62 15.45 +/- 4.73 0.472% * 0.0372% (0.82 1.00 0.02 0.02) = 0.003% HG3 GLU- 64 - QG2 VAL 73 13.00 +/- 3.82 1.570% * 0.0104% (0.23 1.00 0.02 0.02) = 0.002% HG3 GLU- 10 - QG2 VAL 73 17.60 +/- 6.90 0.805% * 0.0176% (0.39 1.00 0.02 0.02) = 0.002% HB3 ASN 15 - QG2 VAL 62 16.63 +/- 4.29 0.578% * 0.0230% (0.51 1.00 0.02 0.02) = 0.002% HG3 GLU- 10 - QG2 VAL 62 19.60 +/- 5.25 0.688% * 0.0170% (0.38 1.00 0.02 0.02) = 0.002% HA1 GLY 58 - QG2 VAL 73 14.70 +/- 4.11 0.463% * 0.0178% (0.39 1.00 0.02 0.02) = 0.001% HB2 LYS+ 44 - QG2 VAL 73 13.65 +/- 4.23 0.652% * 0.0098% (0.22 1.00 0.02 0.02) = 0.001% HG3 GLU- 56 - QG2 VAL 73 17.59 +/- 6.02 0.406% * 0.0147% (0.33 1.00 0.02 0.02) = 0.001% HG2 GLU- 56 - QG2 VAL 73 17.79 +/- 5.84 0.277% * 0.0191% (0.42 1.00 0.02 0.02) = 0.001% HG3 GLU- 54 - QG2 VAL 73 19.31 +/- 4.77 0.131% * 0.0392% (0.87 1.00 0.02 0.02) = 0.001% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 44 (2.19, 0.58, 22.45 ppm): 16 chemical-shift based assignments, quality = 0.244, support = 4.16, residual support = 23.6: T HB VAL 99 - QD1 LEU 23 5.96 +/- 3.05 30.401% * 89.9091% (0.25 10.00 4.25 24.16) = 97.258% kept HA1 GLY 58 - QD1 LEU 23 5.79 +/- 2.64 28.344% * 1.8426% (0.08 1.00 1.25 3.24) = 1.858% kept T HG2 GLN 102 - QD1 LEU 23 9.66 +/- 2.48 3.348% * 3.3762% (0.20 10.00 0.09 0.02) = 0.402% kept T HG3 MET 97 - QD1 LEU 23 9.32 +/- 2.23 4.298% * 1.2129% (0.03 10.00 0.20 0.02) = 0.186% kept HB3 GLU- 75 - QD1 LEU 23 11.79 +/- 3.85 6.398% * 0.7440% (0.07 1.00 0.57 0.18) = 0.169% kept T HG2 GLN 16 - QD1 LEU 23 15.47 +/- 2.51 0.821% * 0.8677% (0.24 10.00 0.02 0.02) = 0.025% HG3 GLU- 64 - QD1 LEU 23 10.91 +/- 2.60 7.724% * 0.0791% (0.22 1.00 0.02 0.02) = 0.022% HB2 ASP- 82 - QD1 LEU 23 14.67 +/- 4.78 1.695% * 0.3122% (0.21 1.00 0.08 0.02) = 0.019% HG2 GLU- 64 - QD1 LEU 23 11.30 +/- 2.88 4.604% * 0.0916% (0.25 1.00 0.02 0.02) = 0.015% HB3 PRO 104 - QD1 LEU 23 12.60 +/- 4.07 4.151% * 0.0885% (0.24 1.00 0.02 0.02) = 0.013% T HG3 GLN 16 - QD1 LEU 23 15.22 +/- 2.31 0.769% * 0.3771% (0.10 10.00 0.02 0.02) = 0.010% HG2 PRO 112 - QD1 LEU 23 12.61 +/- 3.40 2.622% * 0.0903% (0.25 1.00 0.02 0.02) = 0.008% T HG2 MET 126 - QD1 LEU 23 22.92 +/- 4.20 0.240% * 0.7345% (0.20 10.00 0.02 0.02) = 0.006% HG2 PRO 104 - QD1 LEU 23 11.92 +/- 3.62 3.705% * 0.0313% (0.09 1.00 0.02 0.02) = 0.004% T HG3 MET 126 - QD1 LEU 23 22.60 +/- 4.00 0.238% * 0.1815% (0.05 10.00 0.02 0.02) = 0.002% HB3 PRO 35 - QD1 LEU 23 16.01 +/- 1.86 0.641% * 0.0614% (0.17 1.00 0.02 0.02) = 0.001% Distance limit 3.96 A violated in 0 structures by 0.06 A, kept. Peak 45 (2.15, 0.11, 22.44 ppm): 14 chemical-shift based assignments, quality = 0.982, support = 4.76, residual support = 106.7: O T HB VAL 47 - QG2 VAL 47 2.12 +/- 0.02 78.248% * 95.5117% (0.98 10.0 10.00 4.77 106.92) = 99.758% kept HG2 GLU- 45 - QG2 VAL 47 6.15 +/- 1.04 5.085% * 3.2720% (0.30 1.0 1.00 2.21 0.02) = 0.222% kept T HB3 GLU- 75 - QG2 VAL 47 11.41 +/- 2.36 1.098% * 0.5957% (0.61 1.0 10.00 0.02 0.02) = 0.009% HG3 GLU- 64 - QG2 VAL 47 9.17 +/- 2.36 1.710% * 0.0957% (0.99 1.0 1.00 0.02 0.02) = 0.002% HG2 GLU- 64 - QG2 VAL 47 9.56 +/- 2.61 1.736% * 0.0805% (0.83 1.0 1.00 0.02 0.02) = 0.002% HG2 PRO 112 - QG2 VAL 47 11.68 +/- 3.89 1.411% * 0.0900% (0.93 1.0 1.00 0.02 0.02) = 0.002% HA1 GLY 58 - QG2 VAL 47 7.78 +/- 1.96 4.923% * 0.0257% (0.27 1.0 1.00 0.02 0.02) = 0.002% HG2 PRO 104 - QG2 VAL 47 13.77 +/- 3.31 1.147% * 0.0658% (0.68 1.0 1.00 0.02 0.02) = 0.001% HB2 ASP- 28 - QG2 VAL 47 9.48 +/- 1.69 1.188% * 0.0581% (0.60 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 78 - QG2 VAL 47 14.26 +/- 3.35 0.553% * 0.0938% (0.97 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 35 - QG2 VAL 47 11.85 +/- 2.23 0.825% * 0.0491% (0.51 1.0 1.00 0.02 0.02) = 0.001% HG2 GLN 102 - QG2 VAL 47 11.42 +/- 2.29 1.149% * 0.0239% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 82 - QG2 VAL 47 13.68 +/- 3.38 0.619% * 0.0213% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB VAL 105 - QG2 VAL 47 15.87 +/- 3.00 0.308% * 0.0168% (0.17 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 46 (1.92, 0.58, 22.44 ppm): 14 chemical-shift based assignments, quality = 0.241, support = 4.56, residual support = 91.8: O T HB2 LEU 23 - QD1 LEU 23 2.62 +/- 0.38 51.671% * 49.0063% (0.24 10.0 10.00 5.24 132.91) = 63.073% kept T HB ILE 29 - QD1 LEU 23 3.81 +/- 1.21 29.250% * 50.6674% (0.25 1.0 10.00 3.40 21.63) = 36.915% kept HB3 GLU- 56 - QD1 LEU 23 9.66 +/- 2.17 1.955% * 0.0480% (0.23 1.0 1.00 0.02 0.02) = 0.002% HB3 LYS+ 55 - QD1 LEU 23 7.90 +/- 2.86 4.654% * 0.0157% (0.08 1.0 1.00 0.02 0.02) = 0.002% HB3 GLN 102 - QD1 LEU 23 9.71 +/- 2.02 2.036% * 0.0287% (0.14 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 75 - QD1 LEU 23 11.86 +/- 4.27 2.205% * 0.0247% (0.12 1.0 1.00 0.02 0.18) = 0.001% HB2 PRO 112 - QD1 LEU 23 13.29 +/- 3.67 1.232% * 0.0324% (0.16 1.0 1.00 0.02 0.02) = 0.001% HB3 ARG+ 53 - QD1 LEU 23 8.71 +/- 2.39 2.341% * 0.0157% (0.08 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 63 - QD1 LEU 23 12.48 +/- 1.62 0.783% * 0.0388% (0.19 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 31 - QD1 LEU 23 8.62 +/- 1.65 2.095% * 0.0141% (0.07 1.0 1.00 0.02 0.02) = 0.001% HB2 PRO 116 - QD1 LEU 23 16.27 +/- 4.87 0.465% * 0.0407% (0.20 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - QD1 LEU 23 12.61 +/- 3.40 0.860% * 0.0167% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 10 - QD1 LEU 23 18.82 +/- 2.98 0.193% * 0.0407% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB3 CYS 123 - QD1 LEU 23 17.61 +/- 3.58 0.260% * 0.0100% (0.05 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 47 (1.86, -0.03, 22.32 ppm): 8 chemical-shift based assignments, quality = 0.681, support = 0.917, residual support = 1.31: HB3 LYS+ 72 - QD1 LEU 74 4.30 +/- 1.41 32.137% * 33.4169% (0.92 0.66 1.22) = 55.619% kept HB2 LYS+ 66 - QD1 LEU 74 7.53 +/- 1.91 11.105% * 35.5240% (0.56 1.15 1.14) = 20.432% kept HG2 PRO 112 - QD1 LEU 74 7.71 +/- 4.09 18.518% * 17.6459% (0.19 1.72 2.34) = 16.923% kept HB2 PRO 59 - QD1 LEU 74 13.31 +/- 5.70 10.060% * 7.0266% (0.25 0.51 0.02) = 3.661% kept HG3 LYS+ 120 - QD1 LEU 74 7.04 +/- 1.99 15.812% * 3.2775% (0.34 0.18 0.02) = 2.684% kept HB VAL 94 - QD1 LEU 74 13.43 +/- 5.33 8.270% * 1.0921% (0.99 0.02 0.02) = 0.468% kept HB3 LYS+ 60 - QD1 LEU 74 13.68 +/- 4.06 2.183% * 0.9816% (0.89 0.02 0.02) = 0.111% kept HB2 PRO 104 - QD1 LEU 74 15.83 +/- 4.61 1.915% * 1.0354% (0.94 0.02 0.02) = 0.103% kept Distance limit 4.72 A violated in 0 structures by 0.02 A, kept. Peak 50 (1.74, 0.95, 22.34 ppm): 10 chemical-shift based assignments, quality = 0.803, support = 0.949, residual support = 10.7: HB ILE 48 - QG2 VAL 62 4.61 +/- 2.92 45.128% * 32.9840% (0.87 1.00 1.49 19.59) = 54.122% kept T HB2 LEU 17 - QG2 VAL 73 13.10 +/- 7.04 20.224% * 59.6668% (0.73 10.00 0.32 0.17) = 43.876% kept T HB2 LEU 17 - QG2 VAL 62 14.16 +/- 3.94 11.086% * 3.5730% (0.70 10.00 0.02 0.02) = 1.440% kept HB2 GLN 16 - QG2 VAL 73 14.99 +/- 6.83 5.626% * 1.4196% (0.20 1.00 0.27 0.02) = 0.290% kept HB2 LYS+ 117 - QG2 VAL 62 14.44 +/- 5.34 5.608% * 0.4374% (0.86 1.00 0.02 0.02) = 0.089% HB ILE 48 - QG2 VAL 73 14.47 +/- 3.08 3.809% * 0.4609% (0.91 1.00 0.02 0.02) = 0.064% HB2 LYS+ 117 - QG2 VAL 73 11.94 +/- 2.61 3.180% * 0.4558% (0.90 1.00 0.02 0.02) = 0.053% HB3 LEU 23 - QG2 VAL 62 11.79 +/- 1.50 2.257% * 0.4423% (0.87 1.00 0.02 0.02) = 0.036% HB3 LEU 23 - QG2 VAL 73 15.61 +/- 3.35 1.380% * 0.4609% (0.91 1.00 0.02 0.02) = 0.023% HB2 GLN 16 - QG2 VAL 62 16.07 +/- 4.18 1.703% * 0.0993% (0.20 1.00 0.02 0.02) = 0.006% Distance limit 4.60 A violated in 0 structures by 0.04 A, kept. Peak 51 (1.68, -0.03, 22.32 ppm): 8 chemical-shift based assignments, quality = 0.69, support = 1.51, residual support = 0.875: HB3 LYS+ 66 - QD1 LEU 74 6.63 +/- 1.60 30.590% * 48.8072% (0.56 1.80 1.14) = 61.348% kept HG3 ARG+ 84 - QD1 LEU 74 8.96 +/- 1.89 19.406% * 46.4943% (0.89 1.09 0.46) = 37.074% kept HB3 LYS+ 81 - QD1 LEU 74 10.85 +/- 2.27 12.075% * 0.8818% (0.92 0.02 0.02) = 0.438% kept HB3 MET 97 - QD1 LEU 74 12.80 +/- 3.97 9.713% * 0.6937% (0.72 0.02 0.02) = 0.277% kept HB3 MET 126 - QD1 LEU 74 12.52 +/- 2.98 8.129% * 0.7649% (0.80 0.02 0.02) = 0.255% kept HG13 ILE 19 - QD1 LEU 74 13.55 +/- 2.97 6.630% * 0.8567% (0.89 0.02 0.02) = 0.233% kept HB ILE 100 - QD1 LEU 74 14.56 +/- 4.28 9.551% * 0.5794% (0.60 0.02 0.02) = 0.227% kept HD3 LYS+ 55 - QD1 LEU 74 17.00 +/- 4.37 3.906% * 0.9219% (0.96 0.02 0.02) = 0.148% kept Distance limit 4.24 A violated in 10 structures by 1.53 A, kept. Peak 52 (1.63, 0.58, 22.44 ppm): 9 chemical-shift based assignments, quality = 0.244, support = 3.64, residual support = 122.2: O HG LEU 23 - QD1 LEU 23 2.11 +/- 0.02 76.337% * 64.3678% (0.24 10.0 1.00 3.87 132.91) = 91.886% kept T HG12 ILE 101 - QD1 LEU 23 6.48 +/- 2.84 12.760% * 32.6460% (0.25 1.0 10.00 1.01 0.61) = 7.790% kept HB3 ARG+ 22 - QD1 LEU 23 5.38 +/- 1.01 6.369% * 2.6850% (0.08 1.0 1.00 2.68 6.52) = 0.320% kept HG LEU 43 - QD1 LEU 23 8.84 +/- 2.00 1.616% * 0.0648% (0.25 1.0 1.00 0.02 0.02) = 0.002% HB ILE 68 - QD1 LEU 23 14.17 +/- 4.32 0.619% * 0.0648% (0.25 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 78 - QD1 LEU 23 15.00 +/- 4.53 0.652% * 0.0563% (0.21 1.0 1.00 0.02 0.02) = 0.001% HB VAL 122 - QD1 LEU 23 14.40 +/- 3.40 0.536% * 0.0648% (0.25 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 110 - QD1 LEU 23 15.95 +/- 4.01 0.359% * 0.0342% (0.13 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 32 - QD1 LEU 23 10.63 +/- 1.51 0.751% * 0.0162% (0.06 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 53 (1.59, 1.02, 22.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 55 (1.55, 1.54, 22.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 57 (1.48, -0.03, 22.35 ppm): 9 chemical-shift based assignments, quality = 0.663, support = 2.67, residual support = 19.7: HB3 LEU 67 - QD1 LEU 74 4.92 +/- 0.99 23.144% * 48.2526% (0.60 3.62 34.82) = 55.735% kept QB ALA 70 - QD1 LEU 74 5.43 +/- 0.70 16.012% * 35.5545% (1.00 1.62 0.43) = 28.413% kept HB2 LYS+ 72 - QD1 LEU 74 4.89 +/- 1.07 23.202% * 7.7459% (0.31 1.14 1.22) = 8.970% kept HG3 LYS+ 72 - QD1 LEU 74 5.66 +/- 1.62 18.723% * 7.0612% (0.22 1.44 1.22) = 6.598% kept HG2 PRO 59 - QD1 LEU 74 13.15 +/- 6.01 8.344% * 0.3337% (0.17 0.09 0.02) = 0.139% kept HG3 LYS+ 60 - QD1 LEU 74 13.32 +/- 4.78 4.175% * 0.2961% (0.17 0.08 0.02) = 0.062% HB3 LYS+ 44 - QD1 LEU 74 12.68 +/- 3.13 2.293% * 0.4391% (1.00 0.02 0.02) = 0.050% HD3 LYS+ 108 - QD1 LEU 74 14.51 +/- 3.99 2.646% * 0.1809% (0.41 0.02 0.02) = 0.024% HG13 ILE 48 - QD1 LEU 74 13.09 +/- 2.13 1.461% * 0.1358% (0.31 0.02 0.02) = 0.010% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 59 (1.38, 1.38, 22.39 ppm): 2 diagonal assignments: QG2 THR 39 - QG2 THR 39 (0.99) kept HG2 LYS+ 78 - HG2 LYS+ 78 (0.14) kept Peak 60 (1.39, 1.10, 22.36 ppm): 10 chemical-shift based assignments, quality = 0.326, support = 2.59, residual support = 20.4: QG2 THR 39 - QG2 THR 79 8.74 +/- 5.58 25.350% * 57.7874% (0.38 2.90 10.22) = 50.960% kept HG2 LYS+ 78 - QG2 THR 79 3.68 +/- 1.55 41.302% * 33.4567% (0.27 2.32 31.66) = 48.070% kept HB3 LYS+ 20 - QG2 THR 79 13.22 +/- 4.05 3.891% * 2.8556% (0.12 0.47 0.27) = 0.387% kept HD3 LYS+ 20 - QG2 THR 79 13.87 +/- 4.25 2.020% * 3.9143% (0.50 0.15 0.27) = 0.275% kept QB ALA 93 - QG2 THR 79 10.76 +/- 4.53 9.819% * 0.3774% (0.36 0.02 0.02) = 0.129% kept QB ALA 37 - QG2 THR 79 11.84 +/- 5.05 10.370% * 0.2463% (0.23 0.02 0.02) = 0.089% HG LEU 67 - QG2 THR 79 10.42 +/- 2.60 4.748% * 0.3554% (0.34 0.02 0.02) = 0.059% HG13 ILE 68 - QG2 THR 79 12.62 +/- 2.60 1.288% * 0.4927% (0.47 0.02 0.02) = 0.022% HG13 ILE 100 - QG2 THR 79 17.09 +/- 3.95 0.554% * 0.3774% (0.36 0.02 0.02) = 0.007% QB ALA 11 - QG2 THR 79 15.03 +/- 4.00 0.659% * 0.1370% (0.13 0.02 0.02) = 0.003% Distance limit 3.66 A violated in 0 structures by 0.01 A, kept. Peak 61 (1.38, 1.01, 22.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 64 (1.10, 1.38, 22.37 ppm): 6 chemical-shift based assignments, quality = 0.815, support = 2.78, residual support = 14.7: T QG2 THR 79 - QG2 THR 39 8.74 +/- 5.58 31.277% * 85.8404% (0.99 10.00 2.90 10.22) = 79.090% kept T QG2 THR 79 - HG2 LYS+ 78 3.68 +/- 1.55 50.413% * 14.0692% (0.16 10.00 2.32 31.66) = 20.894% kept QG2 THR 95 - QG2 THR 39 8.73 +/- 2.39 8.921% * 0.0388% (0.45 1.00 0.02 0.02) = 0.010% QG2 THR 61 - QG2 THR 39 11.33 +/- 2.25 3.615% * 0.0388% (0.45 1.00 0.02 0.02) = 0.004% QG2 THR 61 - HG2 LYS+ 78 16.28 +/- 4.54 3.139% * 0.0064% (0.07 1.00 0.02 0.02) = 0.001% QG2 THR 95 - HG2 LYS+ 78 14.77 +/- 3.23 2.636% * 0.0064% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.04 A, kept. Peak 66 (0.95, 0.59, 22.39 ppm): 11 chemical-shift based assignments, quality = 0.14, support = 2.99, residual support = 22.7: QG2 ILE 29 - QD1 LEU 23 3.37 +/- 1.71 41.078% * 48.9874% (0.15 2.75 21.63) = 55.289% kept QG2 VAL 99 - QD1 LEU 23 4.76 +/- 2.37 32.961% * 49.2205% (0.13 3.30 24.16) = 44.576% kept QD1 LEU 17 - QD1 LEU 23 10.02 +/- 2.92 7.981% * 0.2167% (0.09 0.02 0.02) = 0.048% QG2 VAL 62 - QD1 LEU 23 8.43 +/- 1.16 3.129% * 0.3380% (0.14 0.02 0.02) = 0.029% QG2 VAL 105 - QD1 LEU 23 11.86 +/- 2.99 2.651% * 0.2023% (0.09 0.02 0.02) = 0.015% QG1 VAL 105 - QD1 LEU 23 12.40 +/- 2.88 2.060% * 0.2311% (0.10 0.02 0.02) = 0.013% QG2 VAL 80 - QD1 LEU 23 11.01 +/- 3.80 6.623% * 0.0626% (0.03 0.02 0.02) = 0.011% QG2 VAL 73 - QD1 LEU 23 12.40 +/- 2.56 1.166% * 0.3541% (0.15 0.02 0.02) = 0.011% HB2 ARG+ 84 - QD1 LEU 23 14.28 +/- 2.90 0.746% * 0.1880% (0.08 0.02 0.02) = 0.004% HG3 LYS+ 110 - QD1 LEU 23 15.99 +/- 3.72 0.893% * 0.0891% (0.04 0.02 0.02) = 0.002% HG12 ILE 68 - QD1 LEU 23 13.91 +/- 3.66 0.713% * 0.1103% (0.05 0.02 0.02) = 0.002% Distance limit 3.43 A violated in 0 structures by 0.10 A, kept. Peak 67 (0.92, 3.87, 63.78 ppm): 28 chemical-shift based assignments, quality = 0.462, support = 0.93, residual support = 1.49: QG2 VAL 87 - HB2 SER 85 4.55 +/- 1.95 22.730% * 24.6231% (0.45 0.91 0.83) = 48.812% kept HB2 ARG+ 84 - HB2 SER 85 6.21 +/- 0.96 8.848% * 36.8665% (0.49 1.26 3.75) = 28.449% kept QG2 VAL 40 - HB2 SER 85 9.64 +/- 4.90 10.504% * 19.0364% (0.45 0.70 0.02) = 17.439% kept QD1 LEU 17 - HB2 SER 85 10.37 +/- 4.15 7.412% * 3.8734% (0.42 0.15 0.69) = 2.504% kept QG2 VAL 80 - HB2 SER 85 7.94 +/- 3.17 10.306% * 0.9740% (0.81 0.02 0.02) = 0.875% kept QG2 VAL 105 - HB3 SER 27 15.44 +/- 6.24 8.515% * 0.6054% (0.50 0.02 0.02) = 0.450% kept HG3 LYS+ 110 - HB3 SER 27 20.48 +/- 7.45 2.423% * 0.9982% (0.83 0.02 0.02) = 0.211% kept QG1 VAL 80 - HB2 SER 85 8.48 +/- 3.38 10.192% * 0.2292% (0.19 0.02 0.02) = 0.204% kept QG1 VAL 105 - HB3 SER 27 15.99 +/- 6.13 3.215% * 0.5159% (0.43 0.02 0.02) = 0.145% kept QD1 LEU 67 - HB3 SER 27 14.86 +/- 5.06 2.019% * 0.7905% (0.66 0.02 0.02) = 0.139% kept QG2 VAL 80 - HB3 SER 27 15.64 +/- 5.14 1.419% * 1.0886% (0.91 0.02 0.02) = 0.135% kept QG1 VAL 47 - HB3 SER 27 10.77 +/- 2.41 1.477% * 0.6980% (0.58 0.02 0.02) = 0.090% HG12 ILE 68 - HB2 SER 85 15.12 +/- 3.60 0.927% * 0.8244% (0.69 0.02 0.02) = 0.067% QG1 VAL 47 - HB2 SER 85 13.22 +/- 3.55 1.220% * 0.6245% (0.52 0.02 0.02) = 0.066% QD1 LEU 67 - HB2 SER 85 11.14 +/- 1.85 0.983% * 0.7072% (0.59 0.02 0.02) = 0.061% HG3 LYS+ 117 - HB2 SER 85 18.14 +/- 6.35 0.835% * 0.7868% (0.66 0.02 0.02) = 0.057% QD1 LEU 17 - HB3 SER 27 12.94 +/- 3.53 1.099% * 0.5601% (0.47 0.02 0.02) = 0.054% HG3 LYS+ 117 - HB3 SER 27 22.39 +/- 6.39 0.549% * 0.8794% (0.73 0.02 0.02) = 0.042% HG12 ILE 68 - HB3 SER 27 19.90 +/- 5.62 0.515% * 0.9215% (0.77 0.02 0.02) = 0.041% HG3 LYS+ 110 - HB2 SER 85 21.56 +/- 5.35 0.468% * 0.8931% (0.74 0.02 0.02) = 0.036% QG2 VAL 62 - HB3 SER 27 14.44 +/- 2.89 1.233% * 0.2015% (0.17 0.02 0.02) = 0.022% QG2 VAL 40 - HB3 SER 27 15.67 +/- 2.12 0.382% * 0.6054% (0.50 0.02 0.02) = 0.020% QG1 VAL 80 - HB3 SER 27 15.34 +/- 4.62 0.850% * 0.2562% (0.21 0.02 0.02) = 0.019% HB2 ARG+ 84 - HB3 SER 27 19.49 +/- 4.44 0.294% * 0.6515% (0.54 0.02 0.02) = 0.017% QG2 VAL 62 - HB2 SER 85 14.68 +/- 3.76 0.915% * 0.1803% (0.15 0.02 0.02) = 0.014% QG2 VAL 87 - HB3 SER 27 19.42 +/- 3.33 0.247% * 0.6054% (0.50 0.02 0.02) = 0.013% QG2 VAL 105 - HB2 SER 85 20.42 +/- 4.21 0.237% * 0.5417% (0.45 0.02 0.02) = 0.011% QG1 VAL 105 - HB2 SER 85 21.37 +/- 3.93 0.185% * 0.4616% (0.38 0.02 0.02) = 0.007% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 69 (0.91, 0.11, 22.43 ppm): 14 chemical-shift based assignments, quality = 0.878, support = 4.87, residual support = 106.9: O QG1 VAL 47 - QG2 VAL 47 2.05 +/- 0.06 61.784% * 99.2289% (0.88 10.0 4.87 106.92) = 99.959% kept QG1 VAL 80 - QG2 VAL 47 9.93 +/- 3.96 14.107% * 0.0539% (0.48 1.0 0.02 0.02) = 0.012% QG2 VAL 80 - QG2 VAL 47 9.67 +/- 4.06 9.479% * 0.0760% (0.67 1.0 0.02 0.02) = 0.012% QD1 LEU 67 - QG2 VAL 47 9.55 +/- 2.69 3.961% * 0.1047% (0.93 1.0 0.02 0.02) = 0.007% QG2 VAL 40 - QG2 VAL 47 6.80 +/- 1.53 3.160% * 0.0924% (0.82 1.0 0.02 0.02) = 0.005% QD1 LEU 17 - QG2 VAL 47 8.42 +/- 2.29 3.497% * 0.0246% (0.22 1.0 0.02 0.02) = 0.001% HG12 ILE 68 - QG2 VAL 47 12.80 +/- 3.47 1.184% * 0.0539% (0.48 1.0 0.02 0.02) = 0.001% HG3 LYS+ 117 - QG2 VAL 47 14.97 +/- 4.75 0.586% * 0.1085% (0.96 1.0 0.02 0.02) = 0.001% QG2 VAL 87 - QG2 VAL 47 12.80 +/- 2.68 0.397% * 0.0924% (0.82 1.0 0.02 0.02) = 0.001% QG2 VAL 105 - QG2 VAL 47 12.90 +/- 2.69 0.568% * 0.0276% (0.24 1.0 0.02 0.02) = 0.000% HB2 ARG+ 84 - QG2 VAL 47 12.75 +/- 3.30 0.479% * 0.0308% (0.27 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - QG2 VAL 47 15.68 +/- 3.52 0.232% * 0.0626% (0.55 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - QG2 VAL 47 13.63 +/- 2.69 0.367% * 0.0219% (0.19 1.0 0.02 0.02) = 0.000% QG2 VAL 125 - QG2 VAL 47 16.14 +/- 3.21 0.198% * 0.0219% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 74 (0.75, 0.11, 22.44 ppm): 5 chemical-shift based assignments, quality = 0.587, support = 4.06, residual support = 23.2: QG2 ILE 48 - QG2 VAL 47 4.24 +/- 1.43 36.543% * 64.4128% (0.39 5.63 31.47) = 64.035% kept HG3 LYS+ 44 - QG2 VAL 47 4.43 +/- 0.96 37.682% * 34.9283% (0.94 1.27 8.45) = 35.806% kept HG3 LYS+ 66 - QG2 VAL 47 9.82 +/- 3.17 9.531% * 0.3524% (0.60 0.02 0.02) = 0.091% QG1 VAL 40 - QG2 VAL 47 6.61 +/- 1.41 9.842% * 0.1449% (0.25 0.02 0.02) = 0.039% QD1 ILE 68 - QG2 VAL 47 10.33 +/- 2.71 6.402% * 0.1616% (0.28 0.02 0.02) = 0.028% Distance limit 4.01 A violated in 0 structures by 0.03 A, kept. Peak 75 (0.73, -0.03, 22.35 ppm): 7 chemical-shift based assignments, quality = 0.807, support = 5.24, residual support = 115.5: O HG LEU 74 - QD1 LEU 74 2.11 +/- 0.02 63.340% * 71.8917% (0.80 10.0 5.37 125.80) = 91.484% kept QD1 ILE 68 - QD1 LEU 74 4.56 +/- 1.32 15.780% * 19.8915% (0.98 1.0 4.47 6.32) = 6.306% kept HG3 LYS+ 66 - QD1 LEU 74 7.62 +/- 2.11 13.715% * 7.9866% (0.76 1.0 2.33 1.14) = 2.201% kept QG1 VAL 40 - QD1 LEU 74 10.98 +/- 3.17 2.802% * 0.0896% (0.99 1.0 0.02 0.02) = 0.005% QG2 ILE 101 - QD1 LEU 74 10.88 +/- 3.88 2.938% * 0.0513% (0.57 1.0 0.02 0.02) = 0.003% QG2 ILE 48 - QD1 LEU 74 11.21 +/- 2.09 0.603% * 0.0617% (0.68 1.0 0.02 0.02) = 0.001% QG2 THR 96 - QD1 LEU 74 11.79 +/- 3.58 0.822% * 0.0277% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 77 (0.59, 0.58, 22.43 ppm): 1 diagonal assignment: QD1 LEU 23 - QD1 LEU 23 (0.23) kept Peak 78 (0.58, 0.99, 22.41 ppm): 4 chemical-shift based assignments, quality = 0.0475, support = 3.27, residual support = 23.8: T QD1 LEU 23 - QG2 VAL 99 4.76 +/- 2.37 39.739% * 97.4534% (0.05 10.00 3.30 24.16) = 97.907% kept QD1 ILE 101 - QG2 VAL 99 4.32 +/- 0.98 38.881% * 1.8235% (0.01 1.00 1.85 5.04) = 1.792% kept QG2 ILE 48 - QG2 VAL 99 7.03 +/- 2.28 18.652% * 0.6239% (0.01 1.00 0.80 0.46) = 0.294% kept QG2 VAL 122 - QG2 VAL 99 11.91 +/- 2.47 2.727% * 0.0992% (0.05 1.00 0.02 0.02) = 0.007% Distance limit 3.85 A violated in 0 structures by 0.05 A, kept. Peak 79 (0.46, -0.03, 22.34 ppm): 2 chemical-shift based assignments, quality = 0.975, support = 5.48, residual support = 125.8: O QD2 LEU 74 - QD1 LEU 74 2.06 +/- 0.05 98.587% * 99.9382% (0.98 10.0 5.48 125.80) = 99.999% kept QD2 LEU 43 - QD1 LEU 74 10.06 +/- 2.23 1.413% * 0.0618% (0.60 1.0 0.02 0.02) = 0.001% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 80 (0.43, 0.59, 22.44 ppm): 2 chemical-shift based assignments, quality = 0.0326, support = 0.02, residual support = 0.02: QD1 ILE 48 - QD1 LEU 23 6.84 +/- 1.20 59.002% * 50.0000% (0.03 0.02 0.02) = 59.002% kept HG12 ILE 48 - QD1 LEU 23 7.86 +/- 1.18 40.998% * 50.0000% (0.03 0.02 0.02) = 40.998% kept Distance limit 3.46 A violated in 18 structures by 2.90 A, eliminated. Peak unassigned. Peak 82 (0.29, 0.59, 22.44 ppm): 2 chemical-shift based assignments, quality = 0.24, support = 4.9, residual support = 132.9: O T QD2 LEU 23 - QD1 LEU 23 2.04 +/- 0.07 99.091% * 99.0011% (0.24 10.0 10.00 4.90 132.91) = 99.991% kept T QG1 VAL 122 - QD1 LEU 23 12.01 +/- 3.14 0.909% * 0.9989% (0.24 1.0 10.00 0.02 0.02) = 0.009% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 86 (0.12, 0.99, 22.38 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 87 (0.11, 0.11, 22.44 ppm): 1 diagonal assignment: QG2 VAL 47 - QG2 VAL 47 (0.92) kept Peak 88 (-0.03, -0.03, 22.35 ppm): 1 diagonal assignment: QD1 LEU 74 - QD1 LEU 74 (1.00) kept Peak 90 (-0.30, -0.02, 22.27 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 91 (-0.43, -0.02, 22.23 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 92 (8.77, 0.96, 22.09 ppm): 8 chemical-shift based assignments, quality = 0.157, support = 4.79, residual support = 39.7: HN VAL 62 - QG2 VAL 62 2.10 +/- 0.47 78.813% * 87.5646% (0.16 4.84 40.31) = 98.553% kept HN SER 69 - QG2 VAL 73 5.63 +/- 1.20 9.495% * 10.2008% (0.11 0.80 1.37) = 1.383% kept HN THR 95 - QG2 VAL 73 14.25 +/- 6.51 7.089% * 0.3596% (0.16 0.02 0.02) = 0.036% HN PHE 34 - QG2 VAL 73 15.15 +/- 4.69 2.480% * 0.4832% (0.21 0.02 0.02) = 0.017% HN VAL 62 - QG2 VAL 73 14.45 +/- 3.50 0.574% * 0.4000% (0.17 0.02 0.02) = 0.003% HN PHE 34 - QG2 VAL 62 13.87 +/- 2.32 0.500% * 0.4367% (0.19 0.02 0.02) = 0.003% HN THR 95 - QG2 VAL 62 14.68 +/- 2.83 0.553% * 0.3249% (0.14 0.02 0.02) = 0.003% HN SER 69 - QG2 VAL 62 13.65 +/- 1.79 0.497% * 0.2302% (0.10 0.02 0.02) = 0.002% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 93 (8.60, 1.10, 22.30 ppm): 5 chemical-shift based assignments, quality = 0.312, support = 4.36, residual support = 18.2: HN VAL 80 - QG2 THR 79 2.86 +/- 0.73 70.072% * 64.9775% (0.30 4.65 19.26) = 92.221% kept HN THR 39 - QG2 THR 79 11.47 +/- 6.16 10.143% * 19.1613% (0.32 1.26 10.22) = 3.936% kept HN LYS+ 20 - QG2 THR 79 12.86 +/- 4.04 12.130% * 15.5532% (0.71 0.47 0.27) = 3.821% kept HN SER 85 - QG2 THR 79 7.98 +/- 1.78 5.808% * 0.1190% (0.13 0.02 0.02) = 0.014% HN VAL 73 - QG2 THR 79 12.16 +/- 2.15 1.847% * 0.1890% (0.20 0.02 0.02) = 0.007% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 94 (8.59, 0.95, 22.22 ppm): 8 chemical-shift based assignments, quality = 0.437, support = 4.21, residual support = 29.6: HN VAL 73 - QG2 VAL 73 2.36 +/- 0.52 87.755% * 96.1494% (0.44 4.21 29.65) = 99.920% kept HN VAL 80 - QG2 VAL 62 13.03 +/- 4.46 4.358% * 0.5492% (0.53 0.02 0.02) = 0.028% HN VAL 80 - QG2 VAL 73 10.57 +/- 2.32 2.203% * 0.5554% (0.53 0.02 0.02) = 0.014% HN THR 39 - QG2 VAL 62 11.28 +/- 2.89 1.694% * 0.5703% (0.55 0.02 0.02) = 0.011% HN LYS+ 20 - QG2 VAL 62 12.21 +/- 1.86 1.013% * 0.5703% (0.55 0.02 0.02) = 0.007% HN LYS+ 20 - QG2 VAL 73 14.04 +/- 3.86 1.001% * 0.5768% (0.55 0.02 0.02) = 0.007% HN THR 39 - QG2 VAL 73 13.53 +/- 3.65 0.940% * 0.5768% (0.55 0.02 0.02) = 0.006% HN VAL 73 - QG2 VAL 62 14.20 +/- 2.88 1.036% * 0.4517% (0.43 0.02 0.02) = 0.006% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 95 (8.45, 4.27, 63.48 ppm): 18 chemical-shift based assignments, quality = 0.353, support = 1.0, residual support = 1.37: O HN CYS 123 - HA VAL 122 2.36 +/- 0.16 70.565% * 90.4778% (0.35 10.0 1.00 1.38) = 99.114% kept HN LYS+ 113 - HA VAL 122 8.71 +/- 5.07 6.811% * 6.9818% (0.19 1.0 1.46 0.42) = 0.738% kept HN GLU- 75 - HA VAL 122 6.88 +/- 1.63 6.841% * 0.9469% (0.35 1.0 0.10 2.08) = 0.101% kept HN LEU 74 - HA VAL 122 7.17 +/- 1.69 4.969% * 0.4779% (0.94 1.0 0.02 13.32) = 0.037% HN GLU- 107 - HA VAL 122 17.11 +/- 4.84 0.569% * 0.3501% (0.69 1.0 0.02 0.02) = 0.003% HN ARG+ 53 - HA VAL 122 20.39 +/- 6.55 0.618% * 0.1982% (0.39 1.0 0.02 0.02) = 0.002% HN GLY 92 - HA VAL 122 17.93 +/- 6.24 0.486% * 0.2347% (0.46 1.0 0.02 0.02) = 0.002% HN GLU- 18 - HA VAL 122 17.03 +/- 5.97 1.298% * 0.0653% (0.13 1.0 0.02 0.02) = 0.001% HN HIS+ 14 - HA VAL 122 20.71 +/- 7.15 0.469% * 0.0954% (0.19 1.0 0.02 0.02) = 0.001% HN LYS+ 113 - HB3 SER 49 16.03 +/- 5.79 3.527% * 0.0087% (0.02 1.0 0.02 0.02) = 0.000% HN ARG+ 53 - HB3 SER 49 10.26 +/- 1.65 1.116% * 0.0181% (0.04 1.0 0.02 0.02) = 0.000% HN LEU 74 - HB3 SER 49 17.20 +/- 3.49 0.346% * 0.0437% (0.09 1.0 0.02 0.02) = 0.000% HN GLU- 107 - HB3 SER 49 16.73 +/- 6.16 0.447% * 0.0320% (0.06 1.0 0.02 0.02) = 0.000% HN GLU- 75 - HB3 SER 49 16.23 +/- 3.45 0.807% * 0.0166% (0.03 1.0 0.02 0.02) = 0.000% HN CYS 123 - HB3 SER 49 19.58 +/- 4.82 0.508% * 0.0166% (0.03 1.0 0.02 0.02) = 0.000% HN GLY 92 - HB3 SER 49 21.59 +/- 3.92 0.146% * 0.0215% (0.04 1.0 0.02 0.02) = 0.000% HN GLU- 18 - HB3 SER 49 17.21 +/- 3.22 0.345% * 0.0060% (0.01 1.0 0.02 0.02) = 0.000% HN HIS+ 14 - HB3 SER 49 23.42 +/- 4.60 0.134% * 0.0087% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 96 (8.48, 0.93, 22.17 ppm): 18 chemical-shift based assignments, quality = 0.229, support = 2.15, residual support = 3.95: HN LYS+ 113 - QG2 VAL 62 10.60 +/- 6.44 18.357% * 36.6486% (0.30 1.76 0.89) = 51.228% kept HN LEU 74 - QG2 VAL 73 4.00 +/- 0.33 30.414% * 11.2518% (0.04 4.08 13.27) = 26.059% kept HN LYS+ 113 - QG2 VAL 73 10.86 +/- 4.66 9.122% * 17.1253% (0.26 0.96 0.28) = 11.895% kept HN GLU- 18 - QG2 VAL 73 13.83 +/- 5.81 5.328% * 15.6561% (0.25 0.89 0.02) = 6.352% kept HN GLU- 18 - QG1 VAL 47 10.87 +/- 2.59 3.219% * 14.8079% (0.46 0.47 0.02) = 3.629% kept HN LYS+ 113 - QG1 VAL 47 12.77 +/- 4.60 3.690% * 0.6486% (0.47 0.02 0.02) = 0.182% kept HN GLY 92 - QG2 VAL 73 14.19 +/- 7.09 7.891% * 0.2989% (0.22 0.02 0.02) = 0.180% kept HN GLY 92 - QG2 VAL 62 16.68 +/- 4.55 3.331% * 0.3486% (0.25 0.02 0.02) = 0.088% HN GLU- 18 - QG2 VAL 62 13.49 +/- 3.31 2.595% * 0.4091% (0.29 0.02 0.02) = 0.081% HN GLU- 107 - QG1 VAL 47 15.50 +/- 4.44 2.179% * 0.3934% (0.28 0.02 0.02) = 0.065% HN GLU- 10 - QG2 VAL 73 17.37 +/- 6.42 2.001% * 0.3104% (0.22 0.02 0.02) = 0.047% HN GLY 92 - QG1 VAL 47 14.71 +/- 3.13 0.965% * 0.5418% (0.39 0.02 0.02) = 0.040% HN LEU 74 - QG1 VAL 47 13.18 +/- 2.91 4.970% * 0.1001% (0.07 0.02 0.02) = 0.038% HN GLU- 10 - QG1 VAL 47 16.78 +/- 4.89 0.856% * 0.5627% (0.41 0.02 0.02) = 0.037% HN GLU- 107 - QG2 VAL 73 15.64 +/- 5.00 1.772% * 0.2171% (0.16 0.02 0.02) = 0.029% HN GLU- 107 - QG2 VAL 62 14.16 +/- 4.82 1.365% * 0.2531% (0.18 0.02 0.02) = 0.026% HN GLU- 10 - QG2 VAL 62 19.68 +/- 5.40 0.603% * 0.3620% (0.26 0.02 0.02) = 0.017% HN LEU 74 - QG2 VAL 62 12.80 +/- 2.26 1.342% * 0.0644% (0.05 0.02 0.02) = 0.007% Distance limit 4.09 A violated in 0 structures by 0.02 A, kept. Peak 97 (8.26, 4.06, 63.54 ppm): 36 chemical-shift based assignments, quality = 0.0967, support = 4.88, residual support = 21.1: O HN SER 49 - HB2 SER 49 3.23 +/- 0.57 28.014% * 64.9318% (0.11 10.0 4.91 21.32) = 74.921% kept O HN SER 49 - HB3 SER 49 3.59 +/- 0.43 20.715% * 28.4378% (0.05 10.0 4.93 21.32) = 24.263% kept HN GLY 58 - HB2 SER 49 9.22 +/- 2.73 6.860% * 1.7624% (0.17 1.0 0.37 0.02) = 0.498% kept HN GLY 58 - HB3 SER 49 9.58 +/- 2.56 2.701% * 0.9296% (0.07 1.0 0.44 0.02) = 0.103% kept HN ASP- 115 - HB3 SER 85 17.13 +/- 6.41 7.817% * 0.1263% (0.22 1.0 0.02 0.02) = 0.041% HN LEU 67 - HB2 SER 49 13.67 +/- 4.64 7.857% * 0.1229% (0.21 1.0 0.02 0.02) = 0.040% HN LEU 67 - HB3 SER 49 13.82 +/- 4.59 2.275% * 0.3682% (0.09 1.0 0.14 0.02) = 0.035% HN GLN 16 - HB3 SER 85 14.75 +/- 5.22 3.449% * 0.1095% (0.19 1.0 0.02 0.96) = 0.016% HN THR 106 - HA VAL 125 21.27 +/- 7.25 1.353% * 0.2217% (0.38 1.0 0.02 0.02) = 0.012% HN ASN 89 - HB3 SER 85 8.02 +/- 2.12 5.780% * 0.0474% (0.08 1.0 0.02 0.02) = 0.011% HN ASP- 115 - HB2 SER 49 18.77 +/- 6.70 1.170% * 0.2335% (0.40 1.0 0.02 0.02) = 0.011% HN LYS+ 81 - HB3 SER 85 9.56 +/- 2.36 3.603% * 0.0664% (0.11 1.0 0.02 0.02) = 0.010% HN THR 106 - HB2 SER 49 16.57 +/- 5.81 0.579% * 0.2315% (0.40 1.0 0.02 0.02) = 0.006% HN LEU 67 - HA VAL 125 15.33 +/- 3.78 1.037% * 0.1177% (0.20 1.0 0.02 0.02) = 0.005% HN ASP- 115 - HA VAL 125 15.31 +/- 5.14 0.513% * 0.2237% (0.39 1.0 0.02 0.02) = 0.005% HN ASP- 115 - HB3 SER 49 18.62 +/- 6.49 0.725% * 0.1023% (0.18 1.0 0.02 0.02) = 0.003% HN GLN 16 - HB2 SER 49 20.38 +/- 4.47 0.311% * 0.2026% (0.35 1.0 0.02 0.02) = 0.003% HN LEU 67 - HB3 SER 85 12.42 +/- 2.54 0.879% * 0.0664% (0.11 1.0 0.02 0.02) = 0.002% HN THR 106 - HB3 SER 49 15.99 +/- 6.05 0.555% * 0.1014% (0.17 1.0 0.02 0.02) = 0.002% HN GLN 16 - HA VAL 125 24.72 +/- 8.04 0.247% * 0.1940% (0.33 1.0 0.02 0.02) = 0.002% HN GLU- 12 - HB3 SER 85 18.13 +/- 6.14 0.574% * 0.0817% (0.14 1.0 0.02 0.02) = 0.002% HN LYS+ 81 - HB2 SER 49 18.83 +/- 5.20 0.277% * 0.1229% (0.21 1.0 0.02 0.02) = 0.001% HN LYS+ 81 - HA VAL 125 19.07 +/- 4.04 0.247% * 0.1177% (0.20 1.0 0.02 0.02) = 0.001% HN GLU- 12 - HA VAL 125 27.52 +/- 8.46 0.164% * 0.1447% (0.25 1.0 0.02 0.02) = 0.001% HN GLY 58 - HB3 SER 85 18.37 +/- 4.66 0.388% * 0.0519% (0.09 1.0 0.02 0.02) = 0.001% HN GLY 58 - HA VAL 125 24.79 +/- 5.67 0.218% * 0.0920% (0.16 1.0 0.02 0.02) = 0.001% HN SER 49 - HB3 SER 85 16.44 +/- 4.03 0.505% * 0.0351% (0.06 1.0 0.02 0.02) = 0.001% HN GLN 16 - HB3 SER 49 20.76 +/- 4.30 0.187% * 0.0887% (0.15 1.0 0.02 0.02) = 0.001% HN THR 106 - HB3 SER 85 23.92 +/- 5.00 0.119% * 0.1251% (0.22 1.0 0.02 0.02) = 0.001% HN GLU- 12 - HB2 SER 49 24.06 +/- 5.01 0.098% * 0.1511% (0.26 1.0 0.02 0.02) = 0.001% HN LYS+ 81 - HB3 SER 49 19.14 +/- 5.02 0.228% * 0.0538% (0.09 1.0 0.02 0.02) = 0.001% HN ASN 89 - HA VAL 125 23.78 +/- 6.51 0.138% * 0.0839% (0.14 1.0 0.02 0.02) = 0.000% HN ASN 89 - HB2 SER 49 22.33 +/- 4.39 0.109% * 0.0876% (0.15 1.0 0.02 0.02) = 0.000% HN SER 49 - HA VAL 125 23.44 +/- 4.43 0.117% * 0.0622% (0.11 1.0 0.02 0.02) = 0.000% HN GLU- 12 - HB3 SER 49 24.41 +/- 4.73 0.083% * 0.0662% (0.11 1.0 0.02 0.02) = 0.000% HN ASN 89 - HB3 SER 49 22.69 +/- 4.08 0.107% * 0.0384% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 98 (8.25, 3.99, 63.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 99 (8.23, 0.95, 22.08 ppm): 24 chemical-shift based assignments, quality = 0.182, support = 1.64, residual support = 4.05: HN SER 49 - QG2 VAL 62 6.05 +/- 2.56 12.865% * 38.8267% (0.25 1.60 0.81) = 45.397% kept HN GLU- 45 - QG2 VAL 62 5.84 +/- 3.42 17.969% * 23.4295% (0.11 2.14 9.59) = 38.263% kept HN GLY 58 - QG2 VAL 62 8.86 +/- 2.32 4.240% * 16.8670% (0.23 0.75 0.02) = 6.500% kept HN GLU- 45 - QG2 VAL 73 13.65 +/- 3.54 5.459% * 9.2652% (0.11 0.84 0.11) = 4.596% kept HN LEU 67 - QG2 VAL 73 7.51 +/- 1.82 8.611% * 4.5843% (0.21 0.22 0.02) = 3.588% kept HN LYS+ 117 - QG2 VAL 62 13.68 +/- 5.50 3.022% * 1.6752% (0.03 0.51 0.02) = 0.460% kept HN VAL 94 - QG2 VAL 73 14.37 +/- 7.20 10.346% * 0.3587% (0.18 0.02 0.68) = 0.337% kept HN LEU 67 - QG2 VAL 62 9.65 +/- 1.91 3.180% * 0.4080% (0.21 0.02 0.02) = 0.118% kept HN GLY 58 - QG2 VAL 73 15.11 +/- 4.97 2.538% * 0.4561% (0.23 0.02 0.02) = 0.105% kept HN LYS+ 81 - QG2 VAL 73 11.22 +/- 2.15 2.313% * 0.4127% (0.21 0.02 0.02) = 0.087% HN LYS+ 81 - QG2 VAL 62 14.40 +/- 4.19 2.003% * 0.4080% (0.21 0.02 0.02) = 0.074% HN ASP- 115 - QG2 VAL 62 12.66 +/- 6.18 6.879% * 0.1088% (0.06 0.02 0.02) = 0.068% HN GLU- 12 - QG2 VAL 73 17.92 +/- 6.53 1.619% * 0.3587% (0.18 0.02 0.02) = 0.053% HN VAL 105 - QG2 VAL 62 13.75 +/- 3.60 1.717% * 0.3356% (0.17 0.02 0.02) = 0.052% HN ASP- 115 - QG2 VAL 73 11.51 +/- 4.12 5.000% * 0.1100% (0.06 0.02 0.02) = 0.050% HN SER 49 - QG2 VAL 73 14.63 +/- 2.70 0.887% * 0.4897% (0.25 0.02 0.02) = 0.039% HN GLU- 12 - QG2 VAL 62 19.89 +/- 4.82 1.187% * 0.3547% (0.18 0.02 0.02) = 0.038% HN ALA 11 - QG2 VAL 73 17.92 +/- 6.33 1.503% * 0.2599% (0.13 0.02 0.02) = 0.036% HN VAL 105 - QG2 VAL 73 16.17 +/- 4.94 0.982% * 0.3394% (0.17 0.02 0.02) = 0.030% HN VAL 94 - QG2 VAL 62 15.83 +/- 2.86 0.901% * 0.3547% (0.18 0.02 0.02) = 0.029% HN ALA 11 - QG2 VAL 62 19.92 +/- 5.04 0.988% * 0.2570% (0.13 0.02 0.02) = 0.023% HN THR 106 - QG2 VAL 73 16.10 +/- 5.81 1.659% * 0.1374% (0.07 0.02 0.02) = 0.021% HN THR 106 - QG2 VAL 62 14.40 +/- 4.68 1.493% * 0.1358% (0.07 0.02 0.02) = 0.018% HN LYS+ 117 - QG2 VAL 73 11.57 +/- 2.87 2.641% * 0.0669% (0.03 0.02 0.02) = 0.016% Distance limit 4.66 A violated in 0 structures by 0.12 A, kept. Peak 100 (7.85, 0.96, 22.06 ppm): 6 chemical-shift based assignments, quality = 0.0575, support = 4.58, residual support = 27.1: HN LYS+ 63 - QG2 VAL 62 2.92 +/- 0.84 67.536% * 96.7231% (0.06 4.60 27.19) = 99.681% kept HD22 ASN 89 - QG2 VAL 73 14.80 +/- 6.64 9.874% * 0.6544% (0.09 0.02 0.02) = 0.099% HD22 ASN 89 - QG2 VAL 62 18.70 +/- 5.23 10.471% * 0.6003% (0.08 0.02 0.02) = 0.096% HN THR 38 - QG2 VAL 62 13.19 +/- 3.31 4.587% * 0.7481% (0.10 0.02 0.02) = 0.052% HN THR 38 - QG2 VAL 73 15.06 +/- 4.59 3.648% * 0.8155% (0.11 0.02 0.02) = 0.045% HN LYS+ 63 - QG2 VAL 73 13.72 +/- 3.71 3.884% * 0.4586% (0.06 0.02 0.02) = 0.027% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 101 (7.51, 0.89, 22.14 ppm): 2 chemical-shift based assignments, quality = 0.639, support = 1.9, residual support = 4.75: HE3 TRP 51 - QG1 VAL 47 6.75 +/- 2.73 77.073% * 84.5161% (0.65 1.97 5.01) = 94.832% kept HN ASP- 82 - QG1 VAL 47 13.89 +/- 4.82 22.927% * 15.4839% (0.42 0.55 0.02) = 5.168% kept Distance limit 4.05 A violated in 12 structures by 2.66 A, kept. Peak 102 (7.33, 0.90, 22.16 ppm): 6 chemical-shift based assignments, quality = 0.719, support = 4.57, residual support = 90.8: HN VAL 47 - QG1 VAL 47 3.43 +/- 0.49 53.915% * 53.4332% (0.68 5.21 106.92) = 84.678% kept QE PHE 34 - QG1 VAL 47 6.80 +/- 1.66 11.162% * 17.8024% (0.93 1.27 0.43) = 5.841% kept HZ PHE 34 - QG1 VAL 47 7.63 +/- 2.41 15.919% * 11.0927% (0.93 0.79 0.43) = 5.191% kept HZ2 TRP 51 - QG1 VAL 47 8.68 +/- 3.01 8.751% * 14.7514% (0.93 1.05 5.01) = 3.794% kept QD PHE 34 - QG1 VAL 47 7.61 +/- 1.42 5.873% * 2.7264% (0.75 0.24 0.43) = 0.471% kept HN ARG+ 84 - QG1 VAL 47 13.15 +/- 4.00 4.380% * 0.1939% (0.65 0.02 0.02) = 0.025% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 103 (6.74, 0.89, 22.15 ppm): 2 chemical-shift based assignments, quality = 0.85, support = 0.739, residual support = 4.93: HZ3 TRP 51 - QG1 VAL 47 7.03 +/- 3.22 64.698% * 97.2878% (0.85 0.75 5.01) = 98.502% kept QE TYR 83 - QG1 VAL 47 10.55 +/- 3.75 35.302% * 2.7122% (0.89 0.02 0.02) = 1.498% kept Distance limit 4.42 A violated in 10 structures by 2.25 A, kept. Peak 104 (5.37, 1.10, 22.26 ppm): 1 chemical-shift based assignment, quality = 0.806, support = 3.19, residual support = 21.6: O T HA THR 79 - QG2 THR 79 2.99 +/- 0.38 100.000% *100.0000% (0.81 10.0 10.00 3.19 21.62) = 100.000% kept Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 106 (4.58, 0.95, 22.15 ppm): 8 chemical-shift based assignments, quality = 0.428, support = 2.69, residual support = 21.4: HA LYS+ 72 - QG2 VAL 73 3.88 +/- 0.49 67.979% * 95.0160% (0.43 2.71 21.50) = 99.310% kept HA LYS+ 78 - QG2 VAL 73 9.62 +/- 2.79 14.659% * 2.6795% (0.31 0.10 0.02) = 0.604% kept HA LYS+ 78 - QG2 VAL 62 14.33 +/- 3.72 3.110% * 0.5055% (0.31 0.02 0.02) = 0.024% HA LYS+ 72 - QG2 VAL 62 15.32 +/- 2.74 2.117% * 0.6946% (0.42 0.02 0.02) = 0.023% HA LYS+ 55 - QG2 VAL 62 11.94 +/- 3.35 7.950% * 0.1550% (0.09 0.02 0.02) = 0.019% HA ASP- 25 - QG2 VAL 73 18.14 +/- 4.74 1.477% * 0.3986% (0.24 0.02 0.02) = 0.009% HA ASP- 25 - QG2 VAL 62 15.68 +/- 1.85 1.259% * 0.3941% (0.24 0.02 0.02) = 0.008% HA LYS+ 55 - QG2 VAL 73 18.05 +/- 4.50 1.450% * 0.1567% (0.10 0.02 0.02) = 0.003% Distance limit 4.65 A violated in 0 structures by 0.02 A, kept. Peak 107 (4.51, 4.09, 63.63 ppm): 18 chemical-shift based assignments, quality = 0.126, support = 0.33, residual support = 0.368: HB THR 46 - HB2 SER 49 8.11 +/- 1.46 14.384% * 34.2523% (0.11 0.52 0.64) = 38.031% kept HA CYS 123 - HA VAL 125 6.64 +/- 0.22 21.568% * 20.9152% (0.14 0.24 0.02) = 34.821% kept HB THR 46 - HB3 SER 49 8.56 +/- 1.45 12.367% * 18.8250% (0.17 0.18 0.64) = 17.972% kept HA ALA 103 - HB3 SER 49 12.53 +/- 6.21 8.135% * 8.6209% (0.04 0.32 0.02) = 5.414% kept HA SER 77 - HA VAL 125 15.21 +/- 3.70 6.363% * 1.7637% (0.14 0.02 0.02) = 0.866% kept HA SER 77 - HB3 SER 49 18.23 +/- 4.44 4.715% * 1.3707% (0.11 0.02 0.02) = 0.499% kept HB THR 79 - HB2 SER 49 18.88 +/- 5.26 4.096% * 1.3666% (0.11 0.02 0.02) = 0.432% kept HB THR 79 - HB3 SER 49 19.17 +/- 5.10 2.495% * 2.1712% (0.17 0.02 0.02) = 0.418% kept HA CYS 123 - HB3 SER 49 20.57 +/- 5.31 2.851% * 1.3707% (0.11 0.02 0.02) = 0.302% kept HB THR 79 - HA VAL 125 18.85 +/- 3.91 1.380% * 2.7939% (0.22 0.02 0.02) = 0.298% kept HA ALA 103 - HB2 SER 49 13.16 +/- 6.06 9.563% * 0.3392% (0.03 0.02 0.02) = 0.250% kept HA SER 77 - HB2 SER 49 18.09 +/- 4.24 3.597% * 0.8627% (0.07 0.02 0.02) = 0.240% kept HB THR 46 - HA VAL 125 23.76 +/- 5.07 0.721% * 2.7023% (0.22 0.02 0.02) = 0.150% kept HA CYS 123 - HB2 SER 49 20.55 +/- 5.27 1.947% * 0.8627% (0.07 0.02 0.02) = 0.130% kept HA ALA 103 - HA VAL 125 23.65 +/- 6.14 0.946% * 0.6936% (0.06 0.02 0.02) = 0.051% HA LYS+ 32 - HB3 SER 49 16.54 +/- 2.51 1.667% * 0.3736% (0.03 0.02 0.02) = 0.048% HA LYS+ 32 - HA VAL 125 24.49 +/- 6.49 1.156% * 0.4807% (0.04 0.02 0.02) = 0.043% HA LYS+ 32 - HB2 SER 49 16.11 +/- 2.89 2.049% * 0.2351% (0.02 0.02 0.02) = 0.037% Distance limit 4.25 A violated in 10 structures by 1.40 A, kept. Not enough quality. Peak unassigned. Peak 108 (4.51, 1.10, 22.26 ppm): 6 chemical-shift based assignments, quality = 0.708, support = 3.74, residual support = 21.6: O HB THR 79 - QG2 THR 79 2.16 +/- 0.01 77.622% * 99.7317% (0.71 10.0 3.74 21.62) = 99.976% kept HB THR 46 - QG2 THR 79 13.44 +/- 5.50 16.156% * 0.1031% (0.73 1.0 0.02 0.02) = 0.022% HA SER 77 - QG2 THR 79 7.35 +/- 0.46 2.021% * 0.0605% (0.43 1.0 0.02 0.02) = 0.002% HA LYS+ 32 - QG2 THR 79 13.69 +/- 4.77 3.000% * 0.0156% (0.11 1.0 0.02 0.02) = 0.001% HA CYS 123 - QG2 THR 79 13.61 +/- 2.71 0.436% * 0.0605% (0.43 1.0 0.02 0.02) = 0.000% HA ALA 103 - QG2 THR 79 18.54 +/- 5.66 0.765% * 0.0287% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 109 (4.28, 4.28, 63.45 ppm): 1 diagonal assignment: HA VAL 122 - HA VAL 122 (0.88) kept Peak 110 (4.26, 0.73, 22.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 112 (4.18, 0.93, 22.12 ppm): 18 chemical-shift based assignments, quality = 0.27, support = 3.29, residual support = 26.9: O T HA VAL 73 - QG2 VAL 73 2.79 +/- 0.48 63.351% * 49.4590% (0.27 10.0 10.00 3.52 29.65) = 90.741% kept T HB3 SER 49 - QG2 VAL 62 7.52 +/- 2.20 6.402% * 25.8021% (0.27 1.0 10.00 1.07 0.81) = 4.784% kept T HB3 SER 49 - QG1 VAL 47 6.54 +/- 0.89 6.829% * 22.0927% (0.23 1.0 10.00 1.06 0.02) = 4.369% kept T HA VAL 73 - QG1 VAL 47 13.85 +/- 3.03 3.109% * 0.4645% (0.26 1.0 10.00 0.02 0.02) = 0.042% T HA VAL 73 - QG2 VAL 62 13.55 +/- 2.48 0.859% * 0.5391% (0.30 1.0 10.00 0.02 0.02) = 0.013% T HA VAL 105 - QG2 VAL 73 16.28 +/- 5.61 1.236% * 0.2608% (0.14 1.0 10.00 0.02 0.02) = 0.009% T HB3 SER 49 - QG2 VAL 73 15.78 +/- 3.29 0.685% * 0.4430% (0.24 1.0 10.00 0.02 0.02) = 0.009% T HA VAL 105 - QG1 VAL 47 15.31 +/- 3.37 1.200% * 0.2449% (0.13 1.0 10.00 0.02 0.02) = 0.009% T HA VAL 105 - QG2 VAL 62 14.38 +/- 4.19 0.905% * 0.2843% (0.16 1.0 10.00 0.02 0.02) = 0.007% T HA VAL 87 - QG2 VAL 73 15.06 +/- 4.26 2.022% * 0.0981% (0.05 1.0 10.00 0.02 0.02) = 0.006% T HA VAL 87 - QG2 VAL 62 17.79 +/- 4.12 1.045% * 0.1069% (0.06 1.0 10.00 0.02 0.02) = 0.003% HB THR 106 - QG2 VAL 73 16.11 +/- 6.03 2.478% * 0.0261% (0.14 1.0 1.00 0.02 0.02) = 0.002% HB THR 106 - QG1 VAL 47 15.66 +/- 4.49 2.484% * 0.0245% (0.13 1.0 1.00 0.02 0.02) = 0.002% T HA VAL 87 - QG1 VAL 47 16.36 +/- 3.36 0.586% * 0.0921% (0.05 1.0 10.00 0.02 0.02) = 0.002% HB THR 106 - QG2 VAL 62 14.25 +/- 5.69 1.779% * 0.0284% (0.16 1.0 1.00 0.02 0.02) = 0.001% HA ASP- 82 - QG1 VAL 47 14.58 +/- 4.63 2.229% * 0.0104% (0.06 1.0 1.00 0.02 0.02) = 0.001% HA ASP- 82 - QG2 VAL 73 10.69 +/- 1.89 2.030% * 0.0110% (0.06 1.0 1.00 0.02 0.02) = 0.001% HA ASP- 82 - QG2 VAL 62 15.76 +/- 3.36 0.771% * 0.0120% (0.07 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 116 (3.84, 0.95, 22.05 ppm): 20 chemical-shift based assignments, quality = 0.0401, support = 1.8, residual support = 7.17: HA GLU- 45 - QG2 VAL 62 4.65 +/- 3.77 26.404% * 37.0204% (0.03 1.00 2.28 9.59) = 74.599% kept HA GLU- 45 - QG2 VAL 73 14.30 +/- 3.50 6.008% * 15.8006% (0.03 1.00 0.97 0.11) = 7.245% kept HA2 GLY 114 - QG2 VAL 62 12.95 +/- 6.44 8.470% * 10.8701% (0.07 1.00 0.31 0.02) = 7.027% kept HB3 SER 77 - QG2 VAL 73 7.99 +/- 2.59 10.592% * 5.6443% (0.07 1.00 0.16 0.02) = 4.563% kept HA2 GLY 114 - QG2 VAL 73 12.49 +/- 4.17 4.233% * 7.0766% (0.07 1.00 0.20 0.02) = 2.286% kept T HB2 SER 85 - QG2 VAL 62 14.68 +/- 3.76 1.609% * 7.6348% (0.08 10.00 0.02 0.02) = 0.938% kept T HB3 SER 27 - QG2 VAL 62 14.44 +/- 2.89 1.630% * 3.6752% (0.04 10.00 0.02 0.02) = 0.457% kept HA LYS+ 117 - QG2 VAL 73 11.82 +/- 3.08 2.764% * 1.8641% (0.19 1.00 0.02 0.02) = 0.393% kept HA2 GLY 92 - QG2 VAL 73 14.96 +/- 7.24 4.376% * 1.1306% (0.11 1.00 0.02 0.02) = 0.378% kept HB2 SER 85 - QG2 VAL 73 11.93 +/- 3.71 6.430% * 0.7663% (0.08 1.00 0.02 0.02) = 0.376% kept HA LYS+ 117 - QG2 VAL 62 14.53 +/- 5.21 2.394% * 1.8571% (0.18 1.00 0.02 0.02) = 0.339% kept HD3 PRO 86 - QG2 VAL 62 15.53 +/- 4.64 5.514% * 0.6335% (0.06 1.00 0.02 0.02) = 0.267% kept HD3 PRO 116 - QG2 VAL 62 13.20 +/- 5.61 4.567% * 0.7635% (0.08 1.00 0.02 0.02) = 0.266% kept HD3 PRO 86 - QG2 VAL 73 12.87 +/- 3.78 4.230% * 0.6359% (0.06 1.00 0.02 0.02) = 0.205% kept HD3 PRO 116 - QG2 VAL 73 11.44 +/- 3.51 3.268% * 0.7663% (0.08 1.00 0.02 0.02) = 0.191% kept HA2 GLY 92 - QG2 VAL 62 17.02 +/- 4.77 1.785% * 1.1264% (0.11 1.00 0.02 0.02) = 0.153% kept HB3 SER 88 - QG2 VAL 73 14.70 +/- 5.14 1.771% * 0.8357% (0.08 1.00 0.02 0.02) = 0.113% kept HB3 SER 88 - QG2 VAL 62 18.02 +/- 4.69 1.698% * 0.8326% (0.08 1.00 0.02 0.02) = 0.108% kept HB3 SER 77 - QG2 VAL 62 13.87 +/- 2.73 1.283% * 0.6970% (0.07 1.00 0.02 0.02) = 0.068% HB3 SER 27 - QG2 VAL 73 16.80 +/- 4.41 0.974% * 0.3689% (0.04 1.00 0.02 0.02) = 0.027% Distance limit 3.97 A violated in 2 structures by 0.38 A, kept. Peak 119 (3.72, -0.04, 22.26 ppm): 5 chemical-shift based assignments, quality = 0.7, support = 4.07, residual support = 52.8: T HB3 SER 69 - QD1 LEU 74 2.58 +/- 0.82 89.371% * 99.7984% (0.70 10.00 4.07 52.80) = 99.994% kept HA LYS+ 81 - QD1 LEU 74 10.81 +/- 2.01 3.006% * 0.0636% (0.45 1.00 0.02 0.02) = 0.002% HA LEU 43 - QD1 LEU 74 12.37 +/- 2.52 2.873% * 0.0585% (0.41 1.00 0.02 0.02) = 0.002% HB2 TRP 51 - QD1 LEU 74 14.38 +/- 4.17 2.051% * 0.0537% (0.38 1.00 0.02 0.02) = 0.001% HD3 PRO 104 - QD1 LEU 74 15.59 +/- 4.42 2.698% * 0.0258% (0.18 1.00 0.02 0.02) = 0.001% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 126 (3.59, 3.58, 63.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 132 (3.45, 0.95, 22.08 ppm): 12 chemical-shift based assignments, quality = 0.211, support = 3.4, residual support = 39.9: O T HA VAL 62 - QG2 VAL 62 2.81 +/- 0.34 58.953% * 89.7570% (0.21 10.0 10.00 3.43 40.31) = 98.086% kept HA ILE 48 - QG2 VAL 62 5.86 +/- 3.04 15.763% * 5.6197% (0.15 1.0 1.00 1.83 19.59) = 1.642% kept HA1 GLY 71 - QG2 VAL 73 6.86 +/- 0.76 5.290% * 1.5542% (0.10 1.0 1.00 0.76 0.02) = 0.152% kept T HA VAL 40 - QG2 VAL 62 9.27 +/- 3.44 4.000% * 0.8510% (0.20 1.0 10.00 0.02 0.02) = 0.063% T HA VAL 40 - QG2 VAL 73 13.21 +/- 3.76 1.289% * 0.8935% (0.21 1.0 10.00 0.02 0.02) = 0.021% T HA VAL 62 - QG2 VAL 73 14.61 +/- 4.20 1.027% * 0.9424% (0.22 1.0 10.00 0.02 0.02) = 0.018% HA VAL 80 - QG2 VAL 73 9.61 +/- 2.34 4.277% * 0.0864% (0.21 1.0 1.00 0.02 0.02) = 0.007% HD3 PRO 31 - QG2 VAL 62 12.37 +/- 3.40 5.229% * 0.0537% (0.13 1.0 1.00 0.02 0.02) = 0.005% HA VAL 80 - QG2 VAL 62 12.92 +/- 3.88 1.596% * 0.0823% (0.20 1.0 1.00 0.02 0.02) = 0.002% HD3 PRO 31 - QG2 VAL 73 14.55 +/- 4.71 1.514% * 0.0564% (0.13 1.0 1.00 0.02 0.02) = 0.002% HA ILE 48 - QG2 VAL 73 15.05 +/- 2.91 0.705% * 0.0644% (0.15 1.0 1.00 0.02 0.02) = 0.001% HA1 GLY 71 - QG2 VAL 62 16.62 +/- 2.49 0.355% * 0.0390% (0.09 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 133 (3.45, 0.73, 22.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 138 (3.08, 0.89, 22.12 ppm): 4 chemical-shift based assignments, quality = 0.769, support = 4.24, residual support = 106.7: O T HA VAL 47 - QG1 VAL 47 2.45 +/- 0.34 79.963% * 97.9010% (0.77 10.0 10.00 4.25 106.92) = 99.783% kept HB3 TRP 51 - QG1 VAL 47 7.48 +/- 2.21 8.143% * 2.0308% (0.16 1.0 1.00 1.98 5.01) = 0.211% kept HA1 GLY 58 - QG1 VAL 47 7.73 +/- 2.67 10.482% * 0.0390% (0.31 1.0 1.00 0.02 0.02) = 0.005% HB3 ASP- 25 - QG1 VAL 47 11.79 +/- 3.06 1.412% * 0.0292% (0.23 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 139 (2.84, 0.93, 22.15 ppm): 12 chemical-shift based assignments, quality = 0.256, support = 0.171, residual support = 0.02: HA1 GLY 58 - QG2 VAL 62 8.28 +/- 2.07 13.932% * 48.2305% (0.25 0.25 0.02) = 56.395% kept HB3 ASN 76 - QG2 VAL 73 7.44 +/- 2.22 13.991% * 22.7815% (0.28 0.10 0.02) = 26.751% kept HA1 GLY 58 - QG1 VAL 47 7.73 +/- 2.67 15.940% * 4.5935% (0.29 0.02 0.02) = 6.145% kept HB3 ASN 119 - QG2 VAL 73 9.55 +/- 2.85 12.035% * 2.2868% (0.15 0.02 0.02) = 2.310% kept HB3 ASN 76 - QG1 VAL 47 13.57 +/- 3.37 4.433% * 5.7838% (0.37 0.02 0.02) = 2.152% kept HB3 ASN 76 - QG2 VAL 62 13.37 +/- 3.27 3.363% * 4.9190% (0.31 0.02 0.02) = 1.388% kept HB3 ASN 119 - QG1 VAL 47 14.60 +/- 4.44 4.900% * 3.0430% (0.19 0.02 0.02) = 1.252% kept HA1 GLY 58 - QG2 VAL 73 14.70 +/- 4.11 4.153% * 3.4519% (0.22 0.02 0.02) = 1.203% kept HB3 ASN 119 - QG2 VAL 62 13.55 +/- 4.87 4.773% * 2.5880% (0.17 0.02 0.02) = 1.037% kept HB3 ASN 89 - QG2 VAL 73 13.89 +/- 6.30 12.467% * 0.6706% (0.04 0.02 0.02) = 0.702% kept HB3 ASN 89 - QG2 VAL 62 17.60 +/- 5.16 7.481% * 0.7590% (0.05 0.02 0.02) = 0.477% kept HB3 ASN 89 - QG1 VAL 47 16.34 +/- 4.26 2.533% * 0.8924% (0.06 0.02 0.02) = 0.190% kept Distance limit 4.52 A violated in 4 structures by 0.62 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. Peak 140 (2.48, 0.73, 22.13 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 142 (2.46, 0.96, 22.04 ppm): 14 chemical-shift based assignments, quality = 0.104, support = 2.02, residual support = 6.05: HG3 GLU- 45 - QG2 VAL 62 5.83 +/- 3.60 24.177% * 42.6654% (0.12 2.36 9.59) = 59.060% kept HG2 PRO 112 - QG2 VAL 62 10.14 +/- 5.14 17.050% * 16.4775% (0.06 1.89 1.78) = 16.085% kept HG2 PRO 112 - QG2 VAL 73 9.22 +/- 5.00 14.590% * 16.3652% (0.07 1.66 0.63) = 13.670% kept HG3 GLU- 45 - QG2 VAL 73 14.59 +/- 3.99 8.153% * 19.5888% (0.14 0.96 0.11) = 9.144% kept HA1 GLY 58 - QG2 VAL 62 8.28 +/- 2.07 8.781% * 3.7488% (0.10 0.25 0.02) = 1.885% kept HB VAL 40 - QG2 VAL 62 10.11 +/- 4.08 10.367% * 0.0804% (0.03 0.02 0.02) = 0.048% HA1 GLY 58 - QG2 VAL 73 14.70 +/- 4.11 1.137% * 0.3437% (0.11 0.02 0.02) = 0.022% HB3 PRO 35 - QG2 VAL 62 15.39 +/- 3.76 1.786% * 0.1884% (0.06 0.02 0.02) = 0.019% HG3 MET 118 - QG2 VAL 73 11.36 +/- 2.77 5.231% * 0.0631% (0.02 0.02 0.02) = 0.019% HB3 PRO 35 - QG2 VAL 73 16.54 +/- 4.71 1.417% * 0.2132% (0.07 0.02 0.02) = 0.017% HB VAL 40 - QG2 VAL 73 13.57 +/- 4.40 3.180% * 0.0910% (0.03 0.02 0.02) = 0.017% HG3 PRO 35 - QG2 VAL 62 15.01 +/- 3.37 1.496% * 0.0557% (0.02 0.02 0.02) = 0.005% HG3 PRO 35 - QG2 VAL 73 16.07 +/- 4.81 1.275% * 0.0631% (0.02 0.02 0.02) = 0.005% HG3 MET 118 - QG2 VAL 62 15.77 +/- 5.14 1.360% * 0.0557% (0.02 0.02 0.02) = 0.004% Distance limit 4.05 A violated in 2 structures by 0.33 A, kept. Peak 143 (2.23, 4.28, 63.44 ppm): 36 chemical-shift based assignments, quality = 0.875, support = 3.48, residual support = 19.9: HG2 PRO 112 - HA VAL 122 7.03 +/- 5.37 19.870% * 81.6468% (0.92 3.59 20.73) = 94.517% kept HB2 GLU- 50 - HB3 SER 49 5.87 +/- 1.10 12.483% * 3.7846% (0.07 2.27 10.58) = 2.752% kept HG3 GLN 102 - HB3 SER 49 10.03 +/- 5.93 9.170% * 2.6093% (0.08 1.35 1.69) = 1.394% kept HG2 GLU- 64 - HB3 SER 49 10.89 +/- 4.00 8.238% * 0.8592% (0.07 0.52 0.93) = 0.412% kept HB3 PRO 35 - HA VAL 122 20.92 +/- 4.26 0.544% * 4.7723% (0.78 0.25 0.02) = 0.151% kept HA1 GLY 58 - HB3 SER 49 8.36 +/- 2.38 9.043% * 0.2592% (0.03 0.33 0.02) = 0.137% kept HG3 GLU- 64 - HB3 SER 49 10.45 +/- 3.33 3.910% * 0.5860% (0.04 0.58 0.93) = 0.133% kept HG2 PRO 112 - HB3 SER 49 14.62 +/- 5.80 7.047% * 0.2070% (0.08 0.10 0.02) = 0.085% HG3 GLU- 56 - HA VAL 122 21.52 +/- 7.30 2.525% * 0.3475% (0.70 0.02 0.02) = 0.051% HG2 GLU- 64 - HA VAL 122 14.74 +/- 5.17 2.205% * 0.3787% (0.77 0.02 0.02) = 0.049% HG2 GLU- 56 - HA VAL 122 21.68 +/- 7.20 2.384% * 0.2941% (0.60 0.02 0.02) = 0.041% HG3 GLN 102 - HA VAL 122 19.10 +/- 5.82 1.564% * 0.4388% (0.89 0.02 0.02) = 0.040% HG3 GLU- 109 - HA VAL 122 14.67 +/- 5.67 1.293% * 0.4537% (0.92 0.02 0.02) = 0.034% HB2 GLU- 50 - HA VAL 122 17.88 +/- 4.49 1.361% * 0.3798% (0.77 0.02 0.02) = 0.030% HG3 MET 126 - HA VAL 122 12.43 +/- 1.90 1.589% * 0.2758% (0.56 0.02 0.02) = 0.026% HG3 GLU- 64 - HA VAL 122 14.94 +/- 4.94 1.663% * 0.2315% (0.47 0.02 0.02) = 0.022% HG3 GLU- 10 - HA VAL 122 22.18 +/- 7.23 1.229% * 0.3123% (0.63 0.02 0.02) = 0.022% HA1 GLY 58 - HA VAL 122 17.54 +/- 5.31 2.100% * 0.1793% (0.36 0.02 0.02) = 0.022% HB3 PRO 52 - HA VAL 122 21.63 +/- 6.71 0.772% * 0.4547% (0.92 0.02 0.02) = 0.020% HG3 GLU- 18 - HA VAL 122 18.16 +/- 5.53 0.621% * 0.4078% (0.83 0.02 0.02) = 0.015% HG3 GLN 16 - HA VAL 122 17.80 +/- 7.18 1.280% * 0.1551% (0.31 0.02 0.02) = 0.012% HB3 ASN 15 - HA VAL 122 19.30 +/- 6.97 0.698% * 0.2392% (0.49 0.02 0.02) = 0.010% HG3 MET 97 - HA VAL 122 19.01 +/- 3.79 0.452% * 0.3302% (0.67 0.02 0.02) = 0.009% HB3 PRO 52 - HB3 SER 49 11.01 +/- 1.23 1.412% * 0.0399% (0.08 0.02 0.02) = 0.003% HG3 GLU- 107 - HA VAL 122 17.57 +/- 4.79 0.720% * 0.0702% (0.14 0.02 0.02) = 0.003% HG3 GLU- 109 - HB3 SER 49 17.64 +/- 5.74 0.873% * 0.0399% (0.08 0.02 0.02) = 0.002% HG3 GLU- 56 - HB3 SER 49 13.58 +/- 2.52 0.895% * 0.0305% (0.06 0.02 0.02) = 0.002% HG2 GLU- 56 - HB3 SER 49 13.11 +/- 2.49 1.003% * 0.0258% (0.05 0.02 0.02) = 0.002% HG3 MET 97 - HB3 SER 49 15.04 +/- 3.33 0.796% * 0.0290% (0.06 0.02 0.02) = 0.001% HG3 GLU- 18 - HB3 SER 49 17.53 +/- 2.80 0.356% * 0.0358% (0.07 0.02 0.02) = 0.001% HB3 PRO 35 - HB3 SER 49 19.90 +/- 3.46 0.269% * 0.0337% (0.07 0.02 0.02) = 0.001% HG3 MET 126 - HB3 SER 49 26.57 +/- 6.12 0.235% * 0.0242% (0.05 0.02 0.02) = 0.000% HG3 GLU- 10 - HB3 SER 49 23.96 +/- 5.40 0.187% * 0.0274% (0.06 0.02 0.02) = 0.000% HB3 ASN 15 - HB3 SER 49 21.35 +/- 4.04 0.228% * 0.0210% (0.04 0.02 0.02) = 0.000% HG3 GLU- 107 - HB3 SER 49 18.43 +/- 6.40 0.707% * 0.0062% (0.01 0.02 0.02) = 0.000% HG3 GLN 16 - HB3 SER 49 20.27 +/- 4.20 0.278% * 0.0136% (0.03 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.11 A, kept. Peak 144 (2.04, 0.95, 22.08 ppm): 30 chemical-shift based assignments, quality = 0.12, support = 2.29, residual support = 15.3: O T HB VAL 62 - QG2 VAL 62 2.12 +/- 0.02 30.947% * 8.6189% (0.04 10.0 10.00 2.85 40.31) = 32.117% kept T HG2 PRO 112 - QG2 VAL 62 10.14 +/- 5.14 6.083% * 30.7235% (0.15 1.0 10.00 1.89 1.78) = 22.503% kept T HG2 PRO 112 - QG2 VAL 73 9.22 +/- 5.00 3.981% * 28.5223% (0.16 1.0 10.00 1.66 0.63) = 13.671% kept T HB3 GLU- 75 - QG2 VAL 73 6.24 +/- 1.89 8.951% * 10.7117% (0.15 1.0 10.00 0.65 0.02) = 11.544% kept HB2 GLU- 45 - QG2 VAL 62 5.63 +/- 3.85 10.492% * 8.3668% (0.19 1.0 1.00 4.07 9.59) = 10.570% kept HB3 GLU- 45 - QG2 VAL 62 5.52 +/- 3.94 14.354% * 4.6457% (0.16 1.0 1.00 2.60 9.59) = 8.030% kept HG3 GLU- 64 - QG2 VAL 62 4.99 +/- 1.61 7.699% * 0.9288% (0.06 1.0 1.00 1.36 4.10) = 0.861% kept HB3 GLU- 45 - QG2 VAL 73 14.28 +/- 3.84 0.721% * 2.1077% (0.17 1.0 1.00 1.12 0.11) = 0.183% kept T HG2 PRO 116 - QG2 VAL 62 13.26 +/- 5.76 1.540% * 0.7373% (0.06 1.0 10.00 0.11 0.02) = 0.137% kept HB2 GLU- 45 - QG2 VAL 73 14.51 +/- 3.65 0.531% * 2.1047% (0.20 1.0 1.00 0.97 0.11) = 0.135% kept T HB3 LYS+ 110 - QG2 VAL 62 13.40 +/- 5.49 1.289% * 0.4749% (0.22 1.0 10.00 0.02 0.02) = 0.074% HA1 GLY 58 - QG2 VAL 62 8.28 +/- 2.07 4.835% * 0.0839% (0.03 1.0 1.00 0.25 0.02) = 0.049% T HG3 PRO 86 - QG2 VAL 62 16.73 +/- 5.23 0.824% * 0.4878% (0.22 1.0 10.00 0.02 0.02) = 0.048% T HG3 PRO 86 - QG2 VAL 73 14.01 +/- 3.88 0.548% * 0.5160% (0.24 1.0 10.00 0.02 0.02) = 0.034% HB3 LYS+ 110 - QG2 VAL 73 13.03 +/- 6.14 1.827% * 0.0502% (0.23 1.0 1.00 0.02 0.02) = 0.011% T HB3 GLU- 75 - QG2 VAL 62 12.13 +/- 2.76 0.286% * 0.3115% (0.14 1.0 10.00 0.02 0.02) = 0.011% T HG2 PRO 116 - QG2 VAL 73 11.96 +/- 3.32 0.401% * 0.1448% (0.07 1.0 10.00 0.02 0.02) = 0.007% HB3 PRO 31 - QG2 VAL 73 15.43 +/- 5.28 1.156% * 0.0253% (0.12 1.0 1.00 0.02 0.02) = 0.004% T HB3 PRO 35 - QG2 VAL 62 15.39 +/- 3.76 0.279% * 0.0696% (0.03 1.0 10.00 0.02 0.02) = 0.002% T HB VAL 62 - QG2 VAL 73 14.69 +/- 3.95 0.213% * 0.0912% (0.04 1.0 10.00 0.02 0.02) = 0.002% HG3 GLU- 64 - QG2 VAL 73 13.00 +/- 3.82 1.157% * 0.0144% (0.07 1.0 1.00 0.02 0.02) = 0.002% T HB3 PRO 35 - QG2 VAL 73 16.54 +/- 4.71 0.171% * 0.0736% (0.03 1.0 10.00 0.02 0.02) = 0.002% HB3 GLU- 10 - QG2 VAL 73 17.18 +/- 6.72 0.281% * 0.0295% (0.14 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 31 - QG2 VAL 62 13.80 +/- 2.90 0.343% * 0.0240% (0.11 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 54 - QG2 VAL 62 13.48 +/- 3.30 0.242% * 0.0338% (0.16 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 10 - QG2 VAL 62 19.48 +/- 4.93 0.163% * 0.0279% (0.13 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 107 - QG2 VAL 62 14.87 +/- 4.64 0.181% * 0.0152% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 54 - QG2 VAL 73 18.64 +/- 4.45 0.073% * 0.0358% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 107 - QG2 VAL 73 16.12 +/- 5.10 0.145% * 0.0161% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - QG2 VAL 73 14.70 +/- 4.11 0.284% * 0.0072% (0.03 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 145 (1.66, 4.28, 63.54 ppm): 18 chemical-shift based assignments, quality = 0.769, support = 0.654, residual support = 0.917: T HG3 ARG+ 84 - HA VAL 122 12.31 +/- 4.82 11.755% * 92.4736% (0.79 10.00 0.64 0.90) = 94.740% kept HB ILE 100 - HB3 SER 49 9.88 +/- 5.29 16.132% * 1.7779% (0.06 1.00 1.73 2.57) = 2.500% kept T HB3 MET 126 - HA VAL 122 12.31 +/- 1.42 5.444% * 3.2242% (0.88 10.00 0.02 0.02) = 1.530% kept HB3 LYS+ 66 - HA VAL 122 10.25 +/- 3.32 15.044% * 0.3587% (0.98 1.00 0.02 0.02) = 0.470% kept HB3 LYS+ 66 - HB3 SER 49 12.77 +/- 4.55 9.058% * 0.4471% (0.06 1.00 0.43 0.02) = 0.353% kept HB ILE 100 - HA VAL 122 18.97 +/- 5.15 3.358% * 0.3563% (0.98 1.00 0.02 0.02) = 0.104% kept HB3 LYS+ 81 - HA VAL 122 13.90 +/- 3.43 3.954% * 0.2747% (0.75 1.00 0.02 0.02) = 0.095% HB3 MET 97 - HA VAL 122 17.78 +/- 3.67 2.303% * 0.3401% (0.93 1.00 0.02 0.02) = 0.068% HD3 LYS+ 55 - HA VAL 122 21.59 +/- 6.30 4.375% * 0.1349% (0.37 1.00 0.02 0.02) = 0.051% HB3 ARG+ 22 - HA VAL 122 19.63 +/- 3.56 1.601% * 0.2469% (0.68 1.00 0.02 0.02) = 0.034% HG13 ILE 19 - HA VAL 122 18.26 +/- 3.90 1.949% * 0.1000% (0.27 1.00 0.02 0.02) = 0.017% T HB3 MET 126 - HB3 SER 49 26.44 +/- 6.00 0.603% * 0.1857% (0.05 10.00 0.02 0.02) = 0.010% HB3 ARG+ 22 - HB3 SER 49 12.29 +/- 3.82 7.859% * 0.0142% (0.04 1.00 0.02 0.02) = 0.010% HB3 MET 97 - HB3 SER 49 14.55 +/- 2.91 3.150% * 0.0196% (0.05 1.00 0.02 0.02) = 0.005% HB3 LYS+ 81 - HB3 SER 49 20.60 +/- 5.46 3.855% * 0.0158% (0.04 1.00 0.02 0.02) = 0.005% HD3 LYS+ 55 - HB3 SER 49 12.65 +/- 2.21 5.532% * 0.0078% (0.02 1.00 0.02 0.02) = 0.004% HG3 ARG+ 84 - HB3 SER 49 19.27 +/- 3.76 1.596% * 0.0166% (0.05 1.00 0.02 0.02) = 0.002% HG13 ILE 19 - HB3 SER 49 15.36 +/- 2.03 2.431% * 0.0058% (0.02 1.00 0.02 0.02) = 0.001% Distance limit 4.39 A violated in 8 structures by 1.82 A, kept. Peak 147 (1.19, -0.03, 22.24 ppm): 5 chemical-shift based assignments, quality = 0.742, support = 5.12, residual support = 124.7: O HB2 LEU 74 - QD1 LEU 74 2.84 +/- 0.38 71.721% * 93.9703% (0.75 10.0 5.13 125.80) = 98.826% kept HB2 LEU 67 - QD1 LEU 74 5.38 +/- 0.69 13.451% * 5.8992% (0.22 1.0 4.21 34.82) = 1.164% kept QG2 THR 106 - QD1 LEU 74 13.33 +/- 4.83 8.521% * 0.0592% (0.47 1.0 0.02 0.02) = 0.007% HG3 PRO 59 - QD1 LEU 74 13.06 +/- 5.53 4.743% * 0.0250% (0.20 1.0 0.02 0.02) = 0.002% HB2 LEU 43 - QD1 LEU 74 11.88 +/- 2.14 1.564% * 0.0463% (0.37 1.0 0.02 0.02) = 0.001% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 150 (0.90, -0.03, 22.25 ppm): 10 chemical-shift based assignments, quality = 0.823, support = 5.4, residual support = 31.6: QD1 LEU 67 - QD1 LEU 74 3.13 +/- 1.03 38.917% * 79.7441% (0.89 5.55 34.82) = 89.101% kept HG12 ILE 68 - QD1 LEU 74 5.22 +/- 1.56 21.540% * 15.4149% (0.20 4.72 6.32) = 9.533% kept QG1 VAL 80 - QD1 LEU 74 7.83 +/- 2.70 12.610% * 3.3621% (0.73 0.29 0.02) = 1.217% kept QG2 VAL 40 - QD1 LEU 74 10.79 +/- 3.12 5.580% * 0.2927% (0.91 0.02 0.02) = 0.047% QG2 VAL 125 - QD1 LEU 74 8.27 +/- 2.80 11.877% * 0.1315% (0.41 0.02 0.02) = 0.045% HG3 LYS+ 117 - QD1 LEU 74 11.41 +/- 3.21 3.048% * 0.2775% (0.86 0.02 0.02) = 0.024% QG1 VAL 47 - QD1 LEU 74 11.19 +/- 2.52 1.411% * 0.2927% (0.91 0.02 0.02) = 0.012% QG2 VAL 80 - QD1 LEU 74 8.19 +/- 1.96 3.245% * 0.1101% (0.34 0.02 0.02) = 0.010% QG2 VAL 87 - QD1 LEU 74 12.32 +/- 2.23 1.059% * 0.2927% (0.91 0.02 0.02) = 0.009% HG3 LYS+ 110 - QD1 LEU 74 13.00 +/- 4.45 0.713% * 0.0816% (0.25 0.02 0.02) = 0.002% Distance limit 3.93 A violated in 0 structures by 0.01 A, kept. Peak 154 (0.12, 0.90, 22.11 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 4.87, residual support = 106.9: O T QG2 VAL 47 - QG1 VAL 47 2.05 +/- 0.06 100.000% *100.0000% (0.98 10.0 10.00 4.87 106.92) = 100.000% kept Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 155 (-0.03, 0.72, 22.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 157 (8.96, 0.70, 21.70 ppm): 12 chemical-shift based assignments, quality = 0.503, support = 2.66, residual support = 12.3: HN MET 97 - QG2 THR 96 3.46 +/- 0.54 22.346% * 16.6794% (0.55 2.43 6.68) = 28.400% kept HN THR 96 - QG2 THR 96 3.31 +/- 0.47 23.660% * 14.0053% (0.31 3.57 27.80) = 25.249% kept HN LEU 17 - QG2 VAL 94 6.02 +/- 2.28 10.988% * 21.0224% (0.73 2.32 18.67) = 17.601% kept HN ILE 19 - QG2 VAL 94 5.35 +/- 1.86 12.155% * 18.9984% (0.54 2.83 0.64) = 17.597% kept HN THR 96 - QG2 VAL 94 5.79 +/- 1.22 8.145% * 9.5309% (0.42 1.82 0.31) = 5.915% kept HN PHE 21 - QG2 THR 96 6.62 +/- 1.95 7.492% * 4.0345% (0.25 1.30 0.02) = 2.303% kept HN ILE 19 - QG2 THR 96 7.23 +/- 1.80 3.675% * 4.7044% (0.40 0.94 0.51) = 1.318% kept HN MET 97 - QG2 VAL 94 6.79 +/- 1.46 3.602% * 2.2890% (0.74 0.25 0.02) = 0.628% kept HN PHE 21 - QG2 VAL 94 8.76 +/- 1.85 1.843% * 3.5847% (0.33 0.86 0.02) = 0.504% kept HN ARG+ 22 - QG2 VAL 94 10.66 +/- 1.89 0.764% * 4.2144% (0.48 0.70 0.02) = 0.245% kept HN ARG+ 22 - QG2 THR 96 7.19 +/- 2.43 3.654% * 0.8008% (0.36 0.18 0.11) = 0.223% kept HN LEU 17 - QG2 THR 96 9.60 +/- 1.48 1.675% * 0.1357% (0.54 0.02 0.02) = 0.017% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 158 (8.78, 1.11, 21.74 ppm): 12 chemical-shift based assignments, quality = 0.161, support = 4.97, residual support = 31.6: HN THR 95 - QG2 THR 95 3.52 +/- 0.27 32.375% * 52.7836% (0.18 4.91 32.53) = 52.808% kept HN VAL 62 - QG2 THR 61 3.44 +/- 0.52 34.126% * 44.5214% (0.14 5.06 30.70) = 46.951% kept HN VAL 62 - QG2 THR 79 15.03 +/- 4.72 4.441% * 0.7575% (0.05 0.24 0.02) = 0.104% kept HN PHE 34 - QG2 THR 95 6.88 +/- 2.27 11.684% * 0.1242% (0.10 0.02 0.02) = 0.045% HN SER 69 - QG2 THR 79 11.63 +/- 2.81 8.169% * 0.1470% (0.12 0.02 0.02) = 0.037% HN THR 95 - QG2 THR 79 13.06 +/- 4.16 4.331% * 0.1661% (0.14 0.02 0.02) = 0.022% HN SER 69 - QG2 THR 61 14.22 +/- 3.15 0.744% * 0.4067% (0.33 0.02 0.02) = 0.009% HN THR 95 - QG2 THR 61 16.20 +/- 2.92 0.515% * 0.4596% (0.38 0.02 0.02) = 0.007% HN SER 69 - QG2 THR 95 15.28 +/- 4.66 1.025% * 0.1902% (0.16 0.02 0.02) = 0.006% HN PHE 34 - QG2 THR 79 13.36 +/- 4.08 1.451% * 0.0959% (0.08 0.02 0.02) = 0.004% HN PHE 34 - QG2 THR 61 15.44 +/- 2.19 0.498% * 0.2655% (0.22 0.02 0.02) = 0.004% HN VAL 62 - QG2 THR 95 15.40 +/- 2.88 0.641% * 0.0823% (0.07 0.02 0.02) = 0.002% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 159 (8.79, 0.69, 21.70 ppm): 8 chemical-shift based assignments, quality = 0.782, support = 4.75, residual support = 25.6: HN THR 95 - QG2 VAL 94 3.31 +/- 0.87 51.355% * 79.6396% (0.82 4.87 25.95) = 91.997% kept HN THR 95 - QG2 THR 96 5.87 +/- 0.96 17.958% * 19.6503% (0.29 3.38 21.67) = 7.938% kept HN SER 69 - QG2 VAL 94 14.63 +/- 6.14 3.415% * 0.3777% (0.95 0.02 0.02) = 0.029% HN PHE 34 - QG2 VAL 94 6.47 +/- 1.99 17.746% * 0.0685% (0.17 0.02 0.02) = 0.027% HN PHE 34 - QG2 THR 96 8.55 +/- 1.99 7.058% * 0.0244% (0.06 0.02 0.02) = 0.004% HN SER 69 - QG2 THR 96 15.45 +/- 4.77 1.269% * 0.1345% (0.34 0.02 0.02) = 0.004% HN ASN 57 - QG2 VAL 94 17.64 +/- 3.03 0.484% * 0.0774% (0.20 0.02 0.02) = 0.001% HN ASN 57 - QG2 THR 96 15.64 +/- 2.81 0.715% * 0.0276% (0.07 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.01 A, kept. Peak 160 (8.61, 0.68, 21.70 ppm): 8 chemical-shift based assignments, quality = 0.444, support = 2.06, residual support = 2.65: HN LYS+ 20 - QG2 THR 96 5.04 +/- 2.06 33.472% * 46.5631% (0.24 2.84 3.46) = 59.929% kept HN LYS+ 20 - QG2 VAL 94 6.41 +/- 1.90 20.317% * 49.1039% (0.78 0.93 1.48) = 38.362% kept HN SER 85 - QG2 THR 96 13.20 +/- 4.47 14.076% * 2.2518% (0.11 0.29 0.12) = 1.219% kept HN THR 39 - QG2 THR 96 12.27 +/- 3.51 6.173% * 0.9496% (0.07 0.21 0.02) = 0.225% kept HN SER 85 - QG2 VAL 94 11.23 +/- 4.02 7.988% * 0.4955% (0.36 0.02 0.02) = 0.152% kept HN THR 39 - QG2 VAL 94 10.18 +/- 3.03 4.362% * 0.2939% (0.22 0.02 0.02) = 0.049% HN VAL 80 - QG2 THR 96 13.61 +/- 4.21 10.502% * 0.0810% (0.06 0.02 0.02) = 0.033% HN VAL 80 - QG2 VAL 94 12.81 +/- 4.57 3.109% * 0.2613% (0.19 0.02 0.02) = 0.031% Distance limit 4.55 A violated in 1 structures by 0.22 A, kept. Peak 161 (8.27, 1.17, 21.82 ppm): 6 chemical-shift based assignments, quality = 0.479, support = 3.07, residual support = 21.6: HN THR 106 - QG2 THR 106 3.14 +/- 0.74 93.738% * 95.9149% (0.48 3.07 21.56) = 99.946% kept HN ASP- 28 - QG2 THR 106 16.03 +/- 5.29 2.017% * 0.7782% (0.60 0.02 0.02) = 0.017% HN ASP- 115 - QG2 THR 106 15.03 +/- 3.70 1.915% * 0.7264% (0.56 0.02 0.02) = 0.015% HN ASN 89 - QG2 THR 106 22.61 +/- 5.91 0.797% * 1.2137% (0.93 0.02 0.02) = 0.011% HN GLN 16 - QG2 THR 106 22.68 +/- 5.82 0.636% * 1.1129% (0.85 0.02 0.02) = 0.008% HN ALA 91 - QG2 THR 106 21.96 +/- 5.98 0.897% * 0.2539% (0.19 0.02 0.02) = 0.003% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 162 (7.99, -0.11, 21.90 ppm): 4 chemical-shift based assignments, quality = 0.948, support = 7.21, residual support = 166.8: HN LEU 43 - QD1 LEU 43 3.10 +/- 0.99 93.880% * 99.6918% (0.95 7.21 166.82) = 99.995% kept HN SER 27 - QD1 LEU 43 12.17 +/- 1.71 3.530% * 0.0628% (0.22 0.02 0.02) = 0.002% HN MET 126 - QD1 LEU 43 20.52 +/- 3.34 0.675% * 0.1825% (0.63 0.02 0.02) = 0.001% HN LYS+ 111 - QD1 LEU 43 15.09 +/- 2.46 1.914% * 0.0628% (0.22 0.02 0.02) = 0.001% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 163 (7.80, 1.32, 21.76 ppm): 5 chemical-shift based assignments, quality = 0.645, support = 5.18, residual support = 28.4: HN THR 46 - QG2 THR 46 2.65 +/- 0.59 87.354% * 98.4386% (0.65 5.19 28.39) = 99.953% kept HN LYS+ 55 - QG2 THR 46 10.57 +/- 3.40 3.657% * 0.4699% (0.80 0.02 0.02) = 0.020% HN ALA 93 - QG2 THR 46 13.23 +/- 2.95 1.675% * 0.5856% (1.00 0.02 0.02) = 0.011% HN VAL 87 - QG2 THR 46 14.17 +/- 4.81 1.998% * 0.4031% (0.69 0.02 0.02) = 0.009% HN LYS+ 63 - QG2 THR 46 9.37 +/- 2.01 5.316% * 0.1028% (0.17 0.02 0.02) = 0.006% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 164 (7.44, 1.12, 21.77 ppm): 3 chemical-shift based assignments, quality = 0.32, support = 4.16, residual support = 26.8: HN THR 61 - QG2 THR 61 2.93 +/- 0.65 92.481% * 97.9335% (0.32 4.16 26.85) = 99.874% kept HN THR 61 - QG2 THR 79 15.30 +/- 5.07 5.697% * 1.9729% (0.11 0.24 0.02) = 0.124% kept HN THR 61 - QG2 THR 95 15.92 +/- 2.87 1.822% * 0.0936% (0.06 0.02 0.02) = 0.002% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 165 (7.34, 1.32, 21.79 ppm): 7 chemical-shift based assignments, quality = 0.512, support = 4.19, residual support = 19.0: HN VAL 47 - QG2 THR 46 2.37 +/- 0.61 57.692% * 34.3901% (0.37 5.31 25.55) = 70.526% kept QE PHE 34 - QG2 THR 46 5.60 +/- 2.07 18.759% * 22.4964% (0.89 1.45 3.50) = 15.001% kept HZ PHE 34 - QG2 THR 46 6.56 +/- 2.49 12.646% * 24.9912% (0.89 1.61 3.50) = 11.234% kept QD PHE 34 - QG2 THR 46 6.34 +/- 1.75 6.252% * 12.3216% (0.44 1.59 3.50) = 2.738% kept HZ2 TRP 51 - QG2 THR 46 9.61 +/- 2.28 2.478% * 5.5966% (0.89 0.36 0.21) = 0.493% kept HN ARG+ 84 - QG2 THR 46 12.16 +/- 3.90 1.157% * 0.1178% (0.34 0.02 0.02) = 0.005% HE22 GLN 102 - QG2 THR 46 11.66 +/- 2.91 1.017% * 0.0861% (0.25 0.02 0.02) = 0.003% Distance limit 3.47 A violated in 0 structures by 0.01 A, kept. Peak 166 (7.34, -0.11, 21.86 ppm): 7 chemical-shift based assignments, quality = 0.796, support = 2.63, residual support = 8.98: QE PHE 34 - QD1 LEU 43 3.59 +/- 1.28 27.960% * 41.0367% (0.96 2.89 9.70) = 47.259% kept QD PHE 34 - QD1 LEU 43 3.56 +/- 1.58 33.171% * 25.4319% (0.59 2.89 9.70) = 34.746% kept HZ PHE 34 - QD1 LEU 43 4.92 +/- 1.20 9.700% * 24.4770% (0.96 1.72 9.70) = 9.779% kept HN VAL 47 - QD1 LEU 43 5.14 +/- 1.46 23.120% * 8.5843% (0.52 1.13 0.88) = 8.174% kept HZ2 TRP 51 - QD1 LEU 43 11.12 +/- 1.82 1.785% * 0.2843% (0.96 0.02 0.02) = 0.021% HN ARG+ 84 - QD1 LEU 43 10.65 +/- 2.98 3.040% * 0.1412% (0.48 0.02 0.02) = 0.018% HE22 GLN 102 - QD1 LEU 43 13.10 +/- 2.35 1.223% * 0.0447% (0.15 0.02 0.02) = 0.002% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 167 (7.05, 1.32, 21.79 ppm): 2 chemical-shift based assignments, quality = 0.859, support = 3.59, residual support = 9.43: T QE PHE 21 - QG2 THR 46 3.43 +/- 1.51 86.400% * 99.8967% (0.86 10.00 3.59 9.43) = 99.984% kept QD TYR 83 - QG2 THR 46 10.21 +/- 3.21 13.600% * 0.1033% (0.89 1.00 0.02 0.02) = 0.016% Distance limit 4.45 A violated in 1 structures by 0.29 A, kept. Peak 168 (7.04, -0.10, 21.91 ppm): 2 chemical-shift based assignments, quality = 0.97, support = 4.76, residual support = 24.8: QE PHE 21 - QD1 LEU 43 2.78 +/- 0.72 85.301% * 99.7459% (0.97 4.76 24.77) = 99.956% kept QD TYR 83 - QD1 LEU 43 8.96 +/- 2.61 14.699% * 0.2541% (0.59 0.02 0.02) = 0.044% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 169 (6.87, -0.11, 21.86 ppm): 4 chemical-shift based assignments, quality = 0.616, support = 3.17, residual support = 24.8: HZ PHE 21 - QD1 LEU 43 3.06 +/- 1.02 59.513% * 45.6110% (0.67 2.68 24.77) = 57.543% kept QD PHE 21 - QD1 LEU 43 4.12 +/- 1.01 37.136% * 53.9120% (0.55 3.84 24.77) = 42.441% kept HD21 ASN 119 - QD1 LEU 43 14.31 +/- 3.87 1.497% * 0.3789% (0.74 0.02 0.02) = 0.012% HD22 ASN 15 - QD1 LEU 43 12.49 +/- 2.26 1.853% * 0.0981% (0.19 0.02 0.02) = 0.004% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 170 (4.84, 0.70, 21.72 ppm): 6 chemical-shift based assignments, quality = 0.405, support = 3.33, residual support = 27.2: O HA THR 96 - QG2 THR 96 2.50 +/- 0.41 71.785% * 87.2193% (0.40 10.0 3.36 27.80) = 97.963% kept HA THR 96 - QG2 VAL 94 6.05 +/- 1.29 10.291% * 12.5715% (0.65 1.0 1.78 0.31) = 2.024% kept HA ASP- 115 - QG2 VAL 94 15.10 +/- 5.69 3.751% * 0.0959% (0.44 1.0 0.02 0.02) = 0.006% HB THR 39 - QG2 VAL 94 10.19 +/- 4.24 5.691% * 0.0335% (0.15 1.0 0.02 0.02) = 0.003% HB THR 39 - QG2 THR 96 12.55 +/- 3.95 6.752% * 0.0207% (0.09 1.0 0.02 0.02) = 0.002% HA ASP- 115 - QG2 THR 96 16.74 +/- 4.06 1.730% * 0.0591% (0.27 1.0 0.02 0.02) = 0.002% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 171 (4.79, 1.17, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.714, support = 0.02, residual support = 0.02: HA LEU 23 - QG2 THR 106 14.97 +/- 4.29 52.329% * 44.9678% (0.82 0.02 0.02) = 65.161% kept HA ASN 15 - QG2 THR 106 22.81 +/- 5.55 20.171% * 34.8269% (0.63 0.02 0.02) = 19.453% kept HB THR 39 - QG2 THR 106 20.49 +/- 5.03 27.499% * 20.2053% (0.37 0.02 0.02) = 15.386% kept Distance limit 4.39 A violated in 20 structures by 9.28 A, eliminated. Peak unassigned. Peak 172 (4.72, 1.11, 21.83 ppm): 18 chemical-shift based assignments, quality = 0.149, support = 3.19, residual support = 25.8: O HA THR 61 - QG2 THR 61 2.34 +/- 0.30 43.551% * 78.9488% (0.14 10.0 3.29 26.85) = 94.155% kept HA THR 39 - QG2 THR 79 10.52 +/- 6.25 13.043% * 13.0934% (0.24 1.0 2.00 10.22) = 4.677% kept HA2 GLY 30 - QG2 THR 79 12.91 +/- 4.79 9.559% * 2.9169% (0.26 1.0 0.41 0.02) = 0.764% kept HA LYS+ 20 - QG2 THR 95 6.35 +/- 1.75 11.143% * 0.9350% (0.07 1.0 0.46 0.02) = 0.285% kept HA LYS+ 20 - QG2 THR 79 12.61 +/- 4.05 0.980% * 3.3054% (0.29 1.0 0.42 0.27) = 0.089% HA VAL 99 - QG2 THR 61 10.77 +/- 3.87 5.289% * 0.0605% (0.11 1.0 0.02 0.02) = 0.009% HA THR 61 - QG2 THR 79 15.44 +/- 4.86 2.958% * 0.1077% (0.20 1.0 0.02 0.02) = 0.009% HA2 GLY 30 - QG2 THR 61 11.67 +/- 3.31 1.162% * 0.1031% (0.19 1.0 0.02 0.02) = 0.003% HA GLN 16 - QG2 THR 95 9.71 +/- 3.32 7.038% * 0.0152% (0.03 1.0 0.02 0.15) = 0.003% HA LYS+ 20 - QG2 THR 61 12.19 +/- 2.57 0.541% * 0.1147% (0.21 1.0 0.02 0.02) = 0.002% HA2 GLY 30 - QG2 THR 95 9.24 +/- 1.73 1.000% * 0.0363% (0.07 1.0 0.02 0.02) = 0.001% HA THR 39 - QG2 THR 61 12.79 +/- 2.21 0.352% * 0.0960% (0.18 1.0 0.02 0.02) = 0.001% HA GLN 16 - QG2 THR 79 13.93 +/- 5.04 0.513% * 0.0588% (0.11 1.0 0.02 0.02) = 0.001% HA THR 39 - QG2 THR 95 10.55 +/- 1.94 0.832% * 0.0338% (0.06 1.0 0.02 0.02) = 0.001% HA VAL 99 - QG2 THR 79 14.86 +/- 3.50 0.332% * 0.0825% (0.15 1.0 0.02 0.02) = 0.001% HA GLN 16 - QG2 THR 61 17.45 +/- 5.13 0.539% * 0.0431% (0.08 1.0 0.02 0.02) = 0.001% HA VAL 99 - QG2 THR 95 9.34 +/- 0.68 0.863% * 0.0213% (0.04 1.0 0.02 0.02) = 0.001% HA THR 61 - QG2 THR 95 15.44 +/- 3.10 0.304% * 0.0278% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 173 (4.52, 1.32, 21.79 ppm): 6 chemical-shift based assignments, quality = 0.989, support = 3.45, residual support = 28.4: O HB THR 46 - QG2 THR 46 2.16 +/- 0.01 81.584% * 99.8254% (0.99 10.0 3.45 28.39) = 99.995% kept HA LEU 17 - QG2 THR 46 10.26 +/- 3.32 13.425% * 0.0154% (0.15 1.0 0.02 0.02) = 0.003% HB THR 79 - QG2 THR 46 13.12 +/- 5.04 3.119% * 0.0566% (0.56 1.0 0.02 0.02) = 0.002% HA ALA 103 - QG2 THR 46 15.08 +/- 3.13 0.404% * 0.0526% (0.52 1.0 0.02 0.02) = 0.000% HA CYS 123 - QG2 THR 46 16.48 +/- 4.38 0.740% * 0.0249% (0.25 1.0 0.02 0.02) = 0.000% HA SER 77 - QG2 THR 46 13.33 +/- 3.47 0.728% * 0.0249% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 182 (4.37, 1.11, 21.80 ppm): 27 chemical-shift based assignments, quality = 0.295, support = 3.86, residual support = 26.5: O T HB THR 61 - QG2 THR 61 2.16 +/- 0.01 56.015% * 78.4078% (0.30 10.0 10.00 3.87 26.85) = 97.155% kept HA LYS+ 60 - QG2 THR 61 4.35 +/- 0.63 8.600% * 13.2793% (0.27 1.0 1.00 3.66 18.52) = 2.526% kept T HB THR 61 - QG2 THR 79 14.95 +/- 4.53 1.312% * 6.3276% (0.20 1.0 10.00 0.24 0.02) = 0.184% kept T HA ALA 37 - QG2 THR 79 13.85 +/- 6.20 11.318% * 0.4447% (0.17 1.0 10.00 0.02 0.02) = 0.111% kept HA TRP 51 - QG2 THR 61 8.14 +/- 2.83 4.426% * 0.0743% (0.28 1.0 1.00 0.02 0.02) = 0.007% T HA ALA 37 - QG2 THR 95 10.73 +/- 1.83 0.954% * 0.1909% (0.07 1.0 10.00 0.02 0.02) = 0.004% T HA ALA 37 - QG2 THR 61 16.33 +/- 2.67 0.188% * 0.6564% (0.25 1.0 10.00 0.02 0.02) = 0.003% HA SER 88 - QG2 THR 79 12.25 +/- 3.88 3.480% * 0.0239% (0.09 1.0 1.00 0.02 0.02) = 0.002% HA SER 27 - QG2 THR 79 16.93 +/- 5.37 1.267% * 0.0426% (0.16 1.0 1.00 0.02 0.02) = 0.001% HA2 GLY 26 - QG2 THR 61 12.77 +/- 3.42 0.616% * 0.0758% (0.29 1.0 1.00 0.02 0.02) = 0.001% HA SER 27 - QG2 THR 61 13.73 +/- 3.58 0.704% * 0.0629% (0.24 1.0 1.00 0.02 0.02) = 0.001% HA ASN 57 - QG2 THR 61 8.02 +/- 1.96 3.609% * 0.0121% (0.05 1.0 1.00 0.02 0.02) = 0.001% HA ALA 91 - QG2 THR 79 13.27 +/- 5.33 1.267% * 0.0301% (0.11 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 60 - QG2 THR 79 16.50 +/- 5.43 0.738% * 0.0491% (0.19 1.0 1.00 0.02 0.02) = 0.001% HA TRP 51 - QG2 THR 79 15.72 +/- 5.20 0.382% * 0.0504% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 26 - QG2 THR 79 16.81 +/- 5.17 0.333% * 0.0514% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA ASN 57 - QG2 THR 79 15.56 +/- 6.53 1.391% * 0.0082% (0.03 1.0 1.00 0.02 0.02) = 0.000% HA ALA 91 - QG2 THR 95 9.90 +/- 1.83 0.825% * 0.0129% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 26 - QG2 THR 95 13.15 +/- 2.93 0.469% * 0.0221% (0.08 1.0 1.00 0.02 0.02) = 0.000% HA SER 27 - QG2 THR 95 12.21 +/- 2.33 0.490% * 0.0183% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB THR 61 - QG2 THR 95 15.61 +/- 2.89 0.270% * 0.0228% (0.09 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 60 - QG2 THR 95 16.57 +/- 3.47 0.261% * 0.0211% (0.08 1.0 1.00 0.02 0.02) = 0.000% HA ALA 91 - QG2 THR 61 19.69 +/- 3.67 0.123% * 0.0445% (0.17 1.0 1.00 0.02 0.02) = 0.000% HA SER 88 - QG2 THR 61 19.51 +/- 4.04 0.153% * 0.0352% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA SER 88 - QG2 THR 95 12.34 +/- 2.49 0.493% * 0.0102% (0.04 1.0 1.00 0.02 0.02) = 0.000% HA TRP 51 - QG2 THR 95 15.49 +/- 1.63 0.174% * 0.0216% (0.08 1.0 1.00 0.02 0.02) = 0.000% HA ASN 57 - QG2 THR 95 16.83 +/- 1.93 0.141% * 0.0035% (0.01 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 184 (4.31, 1.17, 21.82 ppm): 6 chemical-shift based assignments, quality = 0.305, support = 2.43, residual support = 21.6: O T HA THR 106 - QG2 THR 106 2.51 +/- 0.29 90.076% * 96.2807% (0.30 10.0 10.00 2.43 21.56) = 99.967% kept T HA ILE 29 - QG2 THR 106 15.96 +/- 4.45 0.663% * 3.0577% (0.97 1.0 10.00 0.02 0.02) = 0.023% HB3 CYS 121 - QG2 THR 106 16.31 +/- 5.39 6.474% * 0.0694% (0.22 1.0 1.00 0.02 0.02) = 0.005% HA CYS 121 - QG2 THR 106 15.70 +/- 4.98 2.162% * 0.1064% (0.34 1.0 1.00 0.02 0.02) = 0.003% HA ALA 93 - QG2 THR 106 21.75 +/- 5.12 0.306% * 0.3092% (0.98 1.0 1.00 0.02 0.02) = 0.001% HA ASP- 36 - QG2 THR 106 23.22 +/- 4.77 0.319% * 0.1766% (0.56 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 186 (4.17, 1.17, 21.83 ppm): 6 chemical-shift based assignments, quality = 0.898, support = 1.95, residual support = 21.2: O T HB THR 106 - QG2 THR 106 2.16 +/- 0.01 83.967% * 87.3549% (0.90 10.0 10.00 1.93 21.56) = 97.779% kept HA VAL 105 - QG2 THR 106 4.65 +/- 0.91 13.414% * 12.4045% (0.90 1.0 1.00 2.84 4.57) = 2.218% kept HB3 SER 49 - QG2 THR 106 14.01 +/- 5.71 1.102% * 0.0902% (0.93 1.0 1.00 0.02 0.02) = 0.001% HA VAL 73 - QG2 THR 106 16.45 +/- 5.88 1.280% * 0.0758% (0.78 1.0 1.00 0.02 0.02) = 0.001% HA VAL 87 - QG2 THR 106 23.57 +/- 5.29 0.123% * 0.0536% (0.55 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 88 - QG2 THR 106 23.32 +/- 5.47 0.114% * 0.0211% (0.22 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 187 (4.11, 1.32, 21.78 ppm): 9 chemical-shift based assignments, quality = 0.99, support = 3.26, residual support = 28.1: O T HA THR 46 - QG2 THR 46 3.01 +/- 0.25 65.969% * 89.7297% (0.99 10.0 10.00 3.27 28.39) = 99.043% kept HB3 SER 49 - QG2 THR 46 7.28 +/- 0.82 5.622% * 9.9587% (0.85 1.0 1.00 2.60 0.64) = 0.937% kept HA ARG+ 53 - QG2 THR 46 10.23 +/- 3.60 11.303% * 0.0438% (0.48 1.0 1.00 0.02 0.02) = 0.008% HA LYS+ 63 - QG2 THR 46 10.58 +/- 2.25 3.693% * 0.0751% (0.83 1.0 1.00 0.02 0.02) = 0.005% HD2 PRO 59 - QG2 THR 46 9.63 +/- 3.09 8.217% * 0.0307% (0.34 1.0 1.00 0.02 0.02) = 0.004% HA ALA 70 - QG2 THR 46 17.14 +/- 4.46 1.351% * 0.0780% (0.86 1.0 1.00 0.02 0.02) = 0.002% HA THR 24 - QG2 THR 46 13.29 +/- 2.22 1.087% * 0.0438% (0.48 1.0 1.00 0.02 0.02) = 0.001% HA2 GLY 71 - QG2 THR 46 17.35 +/- 4.44 1.793% * 0.0178% (0.20 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 110 - QG2 THR 46 15.26 +/- 4.02 0.965% * 0.0224% (0.25 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 189 (3.95, 3.94, 63.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 190 (3.93, 0.70, 21.72 ppm): 8 chemical-shift based assignments, quality = 0.527, support = 2.15, residual support = 25.5: O T HB THR 96 - QG2 THR 96 2.16 +/- 0.02 75.709% * 65.1525% (0.52 10.0 10.00 2.27 27.80) = 91.589% kept T HB THR 96 - QG2 VAL 94 7.16 +/- 1.67 13.178% * 34.3267% (0.64 1.0 10.00 0.85 0.31) = 8.399% kept HA LEU 74 - QG2 VAL 94 12.75 +/- 5.86 5.515% * 0.0429% (0.34 1.0 1.00 0.02 0.02) = 0.004% T HA LEU 74 - QG2 THR 96 14.09 +/- 3.87 0.629% * 0.3458% (0.27 1.0 10.00 0.02 0.02) = 0.004% HB2 SER 77 - QG2 THR 96 15.60 +/- 3.67 2.075% * 0.0320% (0.25 1.0 1.00 0.02 0.02) = 0.001% HA1 GLY 114 - QG2 VAL 94 15.83 +/- 5.78 1.230% * 0.0335% (0.27 1.0 1.00 0.02 0.02) = 0.001% HB2 SER 77 - QG2 VAL 94 14.40 +/- 4.31 0.855% * 0.0397% (0.31 1.0 1.00 0.02 0.02) = 0.001% HA1 GLY 114 - QG2 THR 96 17.02 +/- 4.42 0.809% * 0.0270% (0.21 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 196 (3.73, -0.11, 21.88 ppm): 3 chemical-shift based assignments, quality = 0.939, support = 4.55, residual support = 166.8: T HA LEU 43 - QD1 LEU 43 3.04 +/- 0.71 94.293% * 99.9018% (0.94 10.00 4.55 166.82) = 99.998% kept HD3 PRO 104 - QD1 LEU 43 16.31 +/- 2.78 1.623% * 0.0752% (0.71 1.00 0.02 0.02) = 0.001% HB3 SER 69 - QD1 LEU 43 13.41 +/- 3.15 4.084% * 0.0230% (0.22 1.00 0.02 0.02) = 0.001% Distance limit 3.80 A violated in 0 structures by 0.03 A, kept. Peak 204 (2.11, -0.11, 21.86 ppm): 16 chemical-shift based assignments, quality = 0.983, support = 5.66, residual support = 165.9: O T HB3 LEU 43 - QD1 LEU 43 2.71 +/- 0.42 63.326% * 95.4536% (0.99 10.0 10.00 5.68 166.82) = 99.467% kept HB3 PRO 35 - QD1 LEU 43 8.38 +/- 2.23 8.634% * 1.8753% (0.34 1.0 1.00 1.12 0.02) = 0.266% kept HG2 GLU- 45 - QD1 LEU 43 7.22 +/- 1.52 7.902% * 1.8892% (0.52 1.0 1.00 0.75 0.02) = 0.246% kept HB VAL 65 - QD1 LEU 43 11.55 +/- 2.93 3.000% * 0.0695% (0.72 1.0 1.00 0.02 0.02) = 0.003% HB VAL 87 - QD1 LEU 43 13.15 +/- 4.02 2.190% * 0.0905% (0.94 1.0 1.00 0.02 0.02) = 0.003% HB3 GLU- 75 - QD1 LEU 43 10.74 +/- 1.89 1.694% * 0.0920% (0.95 1.0 1.00 0.02 0.02) = 0.003% HA1 GLY 58 - QD1 LEU 43 10.46 +/- 1.84 1.784% * 0.0870% (0.21 1.0 1.00 0.08 0.02) = 0.003% HB2 MET 118 - QD1 LEU 43 14.55 +/- 4.36 3.062% * 0.0503% (0.52 1.0 1.00 0.02 0.02) = 0.003% HG3 GLU- 64 - QD1 LEU 43 11.39 +/- 2.22 1.760% * 0.0818% (0.85 1.0 1.00 0.02 0.02) = 0.002% HG2 PRO 112 - QD1 LEU 43 12.15 +/- 2.56 1.018% * 0.0821% (0.85 1.0 1.00 0.02 0.02) = 0.001% HG2 GLU- 64 - QD1 LEU 43 11.68 +/- 2.42 1.590% * 0.0460% (0.48 1.0 1.00 0.02 0.02) = 0.001% HB2 ASP- 28 - QD1 LEU 43 9.73 +/- 1.77 2.650% * 0.0239% (0.25 1.0 1.00 0.02 0.02) = 0.001% HB VAL 105 - QD1 LEU 43 18.00 +/- 3.04 0.373% * 0.0695% (0.72 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 110 - QD1 LEU 43 15.88 +/- 2.79 0.409% * 0.0295% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB VAL 125 - QD1 LEU 43 19.61 +/- 3.08 0.254% * 0.0359% (0.37 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 110 - QD1 LEU 43 16.82 +/- 3.32 0.355% * 0.0239% (0.25 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 214 (1.62, -0.11, 21.89 ppm): 9 chemical-shift based assignments, quality = 0.809, support = 5.33, residual support = 166.6: O T HG LEU 43 - QD1 LEU 43 2.10 +/- 0.02 82.488% * 97.2471% (0.81 10.0 10.00 5.34 166.82) = 99.874% kept HB ILE 68 - QD1 LEU 43 12.88 +/- 4.02 4.271% * 2.1670% (0.81 1.0 1.00 0.45 0.02) = 0.115% kept HD3 LYS+ 32 - QD1 LEU 43 6.84 +/- 1.97 5.252% * 0.0706% (0.59 1.0 1.00 0.02 0.02) = 0.005% HB VAL 122 - QD1 LEU 43 13.24 +/- 2.99 1.067% * 0.0972% (0.81 1.0 1.00 0.02 0.02) = 0.001% HG12 ILE 101 - QD1 LEU 43 11.29 +/- 2.04 1.028% * 0.0932% (0.78 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 78 - QD1 LEU 43 12.85 +/- 3.68 0.824% * 0.1154% (0.96 1.0 1.00 0.02 0.02) = 0.001% HG LEU 23 - QD1 LEU 43 9.84 +/- 1.57 1.028% * 0.0845% (0.70 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 32 - QD1 LEU 43 6.88 +/- 1.64 3.795% * 0.0204% (0.17 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 110 - QD1 LEU 43 16.33 +/- 2.92 0.248% * 0.1044% (0.87 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 224 (1.42, -0.11, 21.88 ppm): 12 chemical-shift based assignments, quality = 0.958, support = 2.62, residual support = 15.0: HD3 LYS+ 44 - QD1 LEU 43 5.28 +/- 1.99 29.962% * 70.9211% (0.98 3.30 20.44) = 71.331% kept QG2 THR 38 - QD1 LEU 43 3.81 +/- 2.18 42.336% * 19.1852% (0.93 0.94 1.65) = 27.265% kept HD3 LYS+ 20 - QD1 LEU 43 8.05 +/- 1.49 5.399% * 4.6600% (0.22 0.97 0.02) = 0.845% kept QB ALA 37 - QD1 LEU 43 6.93 +/- 1.27 3.975% * 2.8321% (0.75 0.17 0.02) = 0.378% kept QB ALA 91 - QD1 LEU 43 9.67 +/- 2.21 3.983% * 0.4210% (0.96 0.02 0.02) = 0.056% QB ALA 93 - QD1 LEU 43 8.85 +/- 1.70 4.048% * 0.2260% (0.52 0.02 0.02) = 0.031% HG LEU 90 - QD1 LEU 43 11.09 +/- 3.30 3.785% * 0.2260% (0.52 0.02 0.02) = 0.029% HG3 LYS+ 55 - QD1 LEU 43 12.72 +/- 2.57 1.519% * 0.3588% (0.82 0.02 0.02) = 0.018% HG3 LYS+ 113 - QD1 LEU 43 14.97 +/- 3.02 1.295% * 0.3282% (0.75 0.02 0.02) = 0.014% HD3 LYS+ 113 - QD1 LEU 43 15.22 +/- 3.11 0.932% * 0.3726% (0.85 0.02 0.02) = 0.012% HG LEU 67 - QD1 LEU 43 11.41 +/- 2.29 1.393% * 0.2432% (0.56 0.02 0.02) = 0.011% HG13 ILE 100 - QD1 LEU 43 12.61 +/- 2.48 1.373% * 0.2260% (0.52 0.02 0.02) = 0.010% Distance limit 4.04 A violated in 0 structures by 0.02 A, kept. Peak 227 (1.32, 1.32, 21.79 ppm): 1 diagonal assignment: QG2 THR 46 - QG2 THR 46 (0.97) kept Peak 245 (1.17, 1.17, 21.82 ppm): 1 diagonal assignment: QG2 THR 106 - QG2 THR 106 (0.97) kept Peak 256 (1.16, -0.11, 21.88 ppm): 6 chemical-shift based assignments, quality = 0.906, support = 5.91, residual support = 166.5: O T HB2 LEU 43 - QD1 LEU 43 2.63 +/- 0.46 77.137% * 96.4995% (0.91 10.0 10.00 5.93 166.82) = 99.799% kept QB ALA 33 - QD1 LEU 43 7.40 +/- 1.02 4.676% * 2.7426% (0.60 1.0 1.00 0.87 0.02) = 0.172% kept T HB2 LEU 74 - QD1 LEU 43 11.13 +/- 2.12 2.760% * 0.5500% (0.52 1.0 10.00 0.02 0.02) = 0.020% HG3 PRO 59 - QD1 LEU 43 11.47 +/- 2.84 4.056% * 0.1045% (0.98 1.0 1.00 0.02 0.02) = 0.006% HG3 LYS+ 32 - QD1 LEU 43 6.67 +/- 1.89 10.535% * 0.0161% (0.15 1.0 1.00 0.02 0.02) = 0.002% QG2 THR 106 - QD1 LEU 43 15.05 +/- 3.52 0.836% * 0.0873% (0.82 1.0 1.00 0.02 0.02) = 0.001% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 258 (1.01, 1.17, 21.82 ppm): 2 chemical-shift based assignments, quality = 0.902, support = 0.02, residual support = 0.02: QG1 VAL 99 - QG2 THR 106 10.56 +/- 2.95 72.321% * 81.6578% (0.96 0.02 0.02) = 92.084% kept HG3 LYS+ 20 - QG2 THR 106 17.07 +/- 4.66 27.679% * 18.3422% (0.22 0.02 0.02) = 7.916% kept Distance limit 2.54 A violated in 19 structures by 7.67 A, eliminated. Peak unassigned. Peak 260 (0.92, -0.11, 21.79 ppm): 14 chemical-shift based assignments, quality = 0.487, support = 3.24, residual support = 19.7: QG2 VAL 40 - QD1 LEU 43 4.43 +/- 1.15 23.690% * 56.8004% (0.46 4.21 26.88) = 72.452% kept QG1 VAL 47 - QD1 LEU 43 4.94 +/- 1.49 19.602% * 11.6502% (0.53 0.76 0.88) = 12.296% kept QG2 VAL 80 - QD1 LEU 43 8.85 +/- 3.92 10.264% * 14.8888% (0.75 0.68 0.76) = 8.229% kept QG1 VAL 80 - QD1 LEU 43 9.12 +/- 3.62 11.486% * 5.9367% (0.20 1.00 0.76) = 3.672% kept HG12 ILE 68 - QD1 LEU 43 12.82 +/- 3.89 7.679% * 6.6957% (0.62 0.37 0.02) = 2.768% kept QD1 LEU 67 - QD1 LEU 43 9.48 +/- 2.02 2.733% * 2.0119% (0.59 0.12 0.02) = 0.296% kept QD1 LEU 17 - QD1 LEU 43 6.35 +/- 1.60 10.450% * 0.2138% (0.36 0.02 0.02) = 0.120% kept HG3 LYS+ 117 - QD1 LEU 43 14.41 +/- 5.16 2.594% * 0.3818% (0.65 0.02 0.02) = 0.053% QG2 VAL 87 - QD1 LEU 43 10.63 +/- 3.06 2.830% * 0.2699% (0.46 0.02 0.02) = 0.041% HB2 ARG+ 84 - QD1 LEU 43 10.65 +/- 3.25 2.166% * 0.2508% (0.43 0.02 0.02) = 0.029% QG2 VAL 62 - QD1 LEU 43 7.94 +/- 1.92 4.806% * 0.0736% (0.13 0.02 0.02) = 0.019% HG3 LYS+ 110 - QD1 LEU 43 16.32 +/- 2.91 0.463% * 0.3982% (0.68 0.02 0.02) = 0.010% QG2 VAL 105 - QD1 LEU 43 14.82 +/- 2.85 0.723% * 0.2321% (0.40 0.02 0.02) = 0.009% QG1 VAL 105 - QD1 LEU 43 15.48 +/- 2.64 0.514% * 0.1960% (0.33 0.02 0.02) = 0.005% Distance limit 3.66 A violated in 0 structures by 0.01 A, kept. Peak 266 (0.70, -0.10, 21.87 ppm): 9 chemical-shift based assignments, quality = 0.864, support = 0.701, residual support = 0.02: QD1 ILE 19 - QD1 LEU 43 3.62 +/- 1.51 32.513% * 72.3350% (0.86 0.77 0.02) = 89.780% kept QG2 ILE 48 - QD1 LEU 43 7.22 +/- 1.71 9.590% * 12.3554% (0.97 0.12 0.02) = 4.523% kept HG12 ILE 19 - QD1 LEU 43 5.36 +/- 1.68 11.066% * 6.5908% (0.76 0.08 0.02) = 2.784% kept QG2 ILE 68 - QD1 LEU 43 11.45 +/- 3.57 11.571% * 1.7294% (0.80 0.02 0.02) = 0.764% kept QG2 VAL 94 - QD1 LEU 43 7.47 +/- 2.32 11.211% * 1.7294% (0.80 0.02 0.02) = 0.740% kept QG2 ILE 101 - QD1 LEU 43 9.74 +/- 1.92 8.119% * 2.1187% (0.98 0.02 0.02) = 0.657% kept QG2 THR 96 - QD1 LEU 43 8.04 +/- 2.10 8.101% * 1.8040% (0.83 0.02 0.02) = 0.558% kept QG1 VAL 62 - QD1 LEU 43 8.80 +/- 1.90 5.039% * 0.6005% (0.28 0.02 0.02) = 0.116% kept HG LEU 74 - QD1 LEU 43 11.34 +/- 2.44 2.790% * 0.7367% (0.34 0.02 0.02) = 0.078% Distance limit 4.04 A violated in 0 structures by 0.08 A, kept. Peak 272 (0.48, -0.11, 21.89 ppm): 2 chemical-shift based assignments, quality = 0.952, support = 5.0, residual support = 166.8: O QD2 LEU 43 - QD1 LEU 43 2.03 +/- 0.07 95.428% * 99.9647% (0.95 10.0 5.01 166.82) = 99.998% kept QD2 LEU 74 - QD1 LEU 43 9.79 +/- 2.20 4.572% * 0.0353% (0.34 1.0 0.02 0.02) = 0.002% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 280 (-0.10, -0.11, 21.88 ppm): 1 diagonal assignment: QD1 LEU 43 - QD1 LEU 43 (0.98) kept Peak 283 (8.95, 1.09, 21.50 ppm): 12 chemical-shift based assignments, quality = 0.877, support = 4.73, residual support = 19.0: HN THR 96 - QG2 THR 95 2.72 +/- 0.56 45.916% * 57.7755% (0.93 5.19 21.67) = 84.193% kept HN MET 97 - QG2 THR 95 4.01 +/- 0.57 18.485% * 18.1904% (0.63 2.44 2.79) = 10.672% kept HN ILE 19 - QG2 THR 95 5.58 +/- 1.46 12.265% * 8.8769% (0.27 2.77 14.07) = 3.456% kept HN LEU 17 - QG2 THR 95 8.00 +/- 2.66 6.532% * 4.5236% (0.81 0.47 1.51) = 0.938% kept HN ARG+ 22 - QG2 THR 95 8.15 +/- 1.59 2.129% * 10.1449% (0.96 0.89 0.11) = 0.685% kept HN PHE 21 - QG2 THR 95 7.35 +/- 1.77 6.602% * 0.2070% (0.87 0.02 0.02) = 0.043% HN ARG+ 22 - QG2 THR 61 11.26 +/- 2.92 2.155% * 0.0605% (0.25 0.02 0.02) = 0.004% HN LEU 17 - QG2 THR 61 16.42 +/- 4.33 2.024% * 0.0510% (0.21 0.02 0.02) = 0.003% HN PHE 21 - QG2 THR 61 11.28 +/- 2.62 1.678% * 0.0548% (0.23 0.02 0.02) = 0.003% HN MET 97 - QG2 THR 61 13.98 +/- 2.96 0.960% * 0.0395% (0.17 0.02 0.02) = 0.001% HN THR 96 - QG2 THR 61 16.39 +/- 3.04 0.472% * 0.0589% (0.25 0.02 0.02) = 0.001% HN ILE 19 - QG2 THR 61 14.13 +/- 2.77 0.783% * 0.0170% (0.07 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 284 (8.80, 0.82, 21.52 ppm): 5 chemical-shift based assignments, quality = 0.279, support = 5.14, residual support = 25.9: HN THR 95 - QG1 VAL 94 2.81 +/- 0.80 71.879% * 97.0798% (0.28 5.16 25.95) = 99.687% kept HN LYS+ 32 - QG1 VAL 94 6.93 +/- 2.66 22.183% * 0.8214% (0.61 0.02 0.02) = 0.260% kept HN SER 69 - QG1 VAL 94 14.82 +/- 5.73 4.497% * 0.6072% (0.45 0.02 0.02) = 0.039% HN ASN 57 - QG1 VAL 94 17.61 +/- 3.06 0.522% * 0.9834% (0.73 0.02 0.02) = 0.007% HN LYS+ 60 - QG1 VAL 94 16.96 +/- 3.98 0.919% * 0.5083% (0.38 0.02 0.02) = 0.007% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 285 (8.60, 1.42, 21.47 ppm): 8 chemical-shift based assignments, quality = 0.606, support = 3.91, residual support = 25.2: HN THR 39 - QG2 THR 38 3.00 +/- 0.64 66.310% * 82.8367% (0.60 3.98 25.68) = 98.271% kept HN LYS+ 20 - QG2 THR 38 7.66 +/- 2.54 6.050% * 11.0679% (0.86 0.37 0.02) = 1.198% kept HN VAL 80 - QG2 THR 38 11.77 +/- 5.58 6.182% * 1.9116% (0.57 0.10 0.02) = 0.211% kept HN THR 39 - HD3 LYS+ 44 8.75 +/- 1.47 4.321% * 2.4762% (0.66 0.11 0.02) = 0.191% kept HN LYS+ 20 - HD3 LYS+ 44 11.70 +/- 3.20 4.504% * 0.6550% (0.95 0.02 0.02) = 0.053% HN VAL 73 - QG2 THR 38 14.97 +/- 4.22 8.162% * 0.2951% (0.43 0.02 0.02) = 0.043% HN VAL 80 - HD3 LYS+ 44 14.82 +/- 5.79 3.225% * 0.4323% (0.63 0.02 0.13) = 0.025% HN VAL 73 - HD3 LYS+ 44 16.96 +/- 4.90 1.247% * 0.3252% (0.47 0.02 0.02) = 0.007% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 286 (8.47, 4.18, 62.80 ppm): 24 chemical-shift based assignments, quality = 0.517, support = 4.03, residual support = 13.2: O HN LEU 74 - HA VAL 73 2.23 +/- 0.03 80.745% * 95.4076% (0.52 10.0 4.04 13.27) = 99.826% kept HN GLU- 107 - HA VAL 105 6.06 +/- 0.38 4.232% * 2.8536% (0.41 1.0 0.76 0.02) = 0.156% kept HN LYS+ 113 - HB3 SER 49 16.03 +/- 5.79 2.728% * 0.0968% (0.53 1.0 0.02 0.02) = 0.003% HN LYS+ 113 - HA VAL 73 12.77 +/- 4.43 2.040% * 0.1158% (0.63 1.0 0.02 0.28) = 0.003% HN GLY 92 - HA VAL 73 17.19 +/- 7.10 1.386% * 0.1626% (0.88 1.0 0.02 0.02) = 0.003% HN GLY 92 - HA VAL 87 11.39 +/- 2.45 1.332% * 0.0720% (0.39 1.0 0.02 0.02) = 0.001% HN GLU- 107 - HA VAL 73 18.46 +/- 5.58 0.439% * 0.1670% (0.91 1.0 0.02 0.02) = 0.001% HN GLU- 18 - HA VAL 73 16.21 +/- 6.00 0.674% * 0.0954% (0.52 1.0 0.02 0.02) = 0.001% HN LYS+ 113 - HA VAL 105 15.65 +/- 4.35 1.147% * 0.0522% (0.28 1.0 0.02 0.02) = 0.001% HN GLU- 107 - HB3 SER 49 16.73 +/- 6.16 0.416% * 0.1397% (0.76 1.0 0.02 0.02) = 0.001% HN GLU- 10 - HA VAL 87 18.50 +/- 8.04 1.601% * 0.0280% (0.15 1.0 0.02 0.02) = 0.001% HN LEU 74 - HB3 SER 49 17.20 +/- 3.49 0.417% * 0.0798% (0.43 1.0 0.02 0.02) = 0.000% HN GLU- 18 - HB3 SER 49 17.21 +/- 3.22 0.312% * 0.0798% (0.43 1.0 0.02 0.02) = 0.000% HN GLU- 10 - HA VAL 73 20.74 +/- 6.54 0.383% * 0.0632% (0.34 1.0 0.02 0.02) = 0.000% HN GLU- 18 - HA VAL 87 14.98 +/- 4.56 0.552% * 0.0423% (0.23 1.0 0.02 0.02) = 0.000% HN LEU 74 - HA VAL 105 18.62 +/- 6.00 0.487% * 0.0430% (0.23 1.0 0.02 0.02) = 0.000% HN GLY 92 - HB3 SER 49 21.59 +/- 3.92 0.132% * 0.1360% (0.74 1.0 0.02 0.02) = 0.000% HN LYS+ 113 - HA VAL 87 21.30 +/- 5.08 0.273% * 0.0513% (0.28 1.0 0.02 0.02) = 0.000% HN GLU- 10 - HB3 SER 49 24.00 +/- 5.94 0.196% * 0.0529% (0.29 1.0 0.02 0.02) = 0.000% HN LEU 74 - HA VAL 87 17.54 +/- 3.00 0.232% * 0.0423% (0.23 1.0 0.02 0.02) = 0.000% HN GLU- 107 - HA VAL 87 27.12 +/- 5.36 0.070% * 0.0740% (0.40 1.0 0.02 0.02) = 0.000% HN GLY 92 - HA VAL 105 26.97 +/- 5.20 0.068% * 0.0733% (0.40 1.0 0.02 0.02) = 0.000% HN GLU- 18 - HA VAL 105 23.91 +/- 3.99 0.087% * 0.0430% (0.23 1.0 0.02 0.02) = 0.000% HN GLU- 10 - HA VAL 105 30.54 +/- 6.38 0.050% * 0.0285% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 287 (8.23, 4.38, 63.07 ppm): 36 chemical-shift based assignments, quality = 0.195, support = 2.69, residual support = 12.4: O HN VAL 105 - HA PRO 104 2.63 +/- 0.37 54.372% * 76.4606% (0.19 10.0 2.71 12.26) = 96.715% kept HN VAL 94 - HA THR 95 5.37 +/- 0.28 7.278% * 12.6313% (0.26 1.0 2.47 25.95) = 2.139% kept HN THR 106 - HA PRO 104 6.02 +/- 0.43 5.794% * 6.5827% (0.21 1.0 1.59 0.02) = 0.887% kept HN ASP- 115 - HA PRO 112 6.55 +/- 2.08 10.388% * 0.8430% (0.14 1.0 0.31 0.02) = 0.204% kept HN GLU- 12 - HA PRO 112 22.99 +/- 8.50 3.495% * 0.1218% (0.31 1.0 0.02 0.02) = 0.010% HN GLY 58 - HA PRO 112 18.19 +/- 5.54 2.030% * 0.1319% (0.33 1.0 0.02 0.02) = 0.006% HN LEU 67 - HA THR 95 16.49 +/- 5.01 0.886% * 0.2057% (0.52 1.0 0.02 0.02) = 0.004% HN LEU 67 - HA PRO 104 17.18 +/- 5.54 0.862% * 0.1672% (0.42 1.0 0.02 0.02) = 0.003% HN GLU- 12 - HA THR 95 14.50 +/- 4.00 0.731% * 0.1937% (0.49 1.0 0.02 0.02) = 0.003% HN LEU 67 - HA PRO 112 11.85 +/- 2.96 1.058% * 0.1293% (0.33 1.0 0.02 0.02) = 0.003% HN SER 49 - HA PRO 112 15.93 +/- 5.42 1.054% * 0.1273% (0.32 1.0 0.02 0.02) = 0.003% HN LYS+ 81 - HA THR 95 16.11 +/- 4.96 0.644% * 0.2057% (0.52 1.0 0.02 0.02) = 0.003% HN SER 49 - HA PRO 104 15.30 +/- 5.40 0.571% * 0.1646% (0.42 1.0 0.02 0.02) = 0.002% HN ALA 11 - HA THR 95 14.68 +/- 4.58 1.078% * 0.0648% (0.16 1.0 0.02 0.02) = 0.002% HN GLY 58 - HA PRO 104 17.24 +/- 4.06 0.392% * 0.1705% (0.43 1.0 0.02 0.02) = 0.002% HN LYS+ 81 - HA PRO 112 17.84 +/- 4.15 0.455% * 0.1293% (0.33 1.0 0.02 0.02) = 0.001% HN VAL 105 - HA PRO 112 15.43 +/- 4.47 0.971% * 0.0591% (0.15 1.0 0.02 0.02) = 0.001% HN THR 106 - HA PRO 112 14.59 +/- 3.87 0.818% * 0.0642% (0.16 1.0 0.02 0.02) = 0.001% HN GLN 16 - HA THR 95 10.85 +/- 2.22 1.358% * 0.0367% (0.09 1.0 0.02 0.15) = 0.001% HN SER 49 - HA THR 95 17.08 +/- 1.94 0.238% * 0.2025% (0.51 1.0 0.02 0.02) = 0.001% HN VAL 94 - HA PRO 112 19.07 +/- 6.22 0.674% * 0.0642% (0.16 1.0 0.02 0.02) = 0.001% HN GLU- 45 - HA PRO 112 15.83 +/- 6.03 1.277% * 0.0329% (0.08 1.0 0.02 2.57) = 0.001% HN ALA 11 - HA PRO 112 23.50 +/- 8.22 0.832% * 0.0407% (0.10 1.0 0.02 0.02) = 0.001% HN GLY 58 - HA THR 95 20.02 +/- 1.88 0.154% * 0.2098% (0.53 1.0 0.02 0.02) = 0.001% HN LYS+ 81 - HA PRO 104 22.80 +/- 6.06 0.166% * 0.1672% (0.42 1.0 0.02 0.02) = 0.001% HN ASP- 115 - HA THR 95 19.66 +/- 5.24 0.265% * 0.0863% (0.22 1.0 0.02 0.02) = 0.001% HN ASP- 115 - HA PRO 104 19.51 +/- 4.90 0.306% * 0.0701% (0.18 1.0 0.02 0.02) = 0.000% HN GLN 16 - HA PRO 112 19.87 +/- 7.16 0.793% * 0.0231% (0.06 1.0 0.02 0.02) = 0.000% HN GLU- 45 - HA THR 95 15.73 +/- 2.17 0.340% * 0.0523% (0.13 1.0 0.02 0.02) = 0.000% HN THR 106 - HA THR 95 23.54 +/- 4.18 0.142% * 0.1021% (0.26 1.0 0.02 0.02) = 0.000% HN VAL 105 - HA THR 95 23.00 +/- 3.95 0.128% * 0.0941% (0.24 1.0 0.02 0.02) = 0.000% HN GLU- 45 - HA PRO 104 18.83 +/- 4.38 0.228% * 0.0425% (0.11 1.0 0.02 0.02) = 0.000% HN VAL 94 - HA PRO 104 24.81 +/- 3.69 0.081% * 0.0830% (0.21 1.0 0.02 0.02) = 0.000% HN GLU- 12 - HA PRO 104 30.97 +/- 4.59 0.039% * 0.1574% (0.40 1.0 0.02 0.02) = 0.000% HN ALA 11 - HA PRO 104 31.18 +/- 4.94 0.041% * 0.0526% (0.13 1.0 0.02 0.02) = 0.000% HN GLN 16 - HA PRO 104 27.08 +/- 4.39 0.060% * 0.0299% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 288 (8.18, 3.81, 62.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 289 (8.22, 0.82, 21.52 ppm): 12 chemical-shift based assignments, quality = 0.99, support = 4.33, residual support = 65.9: HN VAL 94 - QG1 VAL 94 3.20 +/- 0.54 51.964% * 95.8647% (0.99 4.35 66.32) = 99.417% kept HN ALA 33 - QG1 VAL 94 7.23 +/- 2.15 13.476% * 1.6382% (0.28 0.27 0.02) = 0.441% kept HN ALA 11 - QG1 VAL 94 10.95 +/- 3.67 4.982% * 0.4170% (0.94 0.02 0.02) = 0.041% HN LYS+ 117 - QG1 VAL 94 15.63 +/- 6.29 6.819% * 0.2146% (0.48 0.02 0.02) = 0.029% HN GLU- 45 - QG1 VAL 94 12.63 +/- 2.64 1.833% * 0.3953% (0.89 0.02 0.02) = 0.014% HN ASN 119 - QG1 VAL 94 14.34 +/- 6.52 8.537% * 0.0772% (0.17 0.02 0.02) = 0.013% HN LEU 67 - QG1 VAL 94 13.39 +/- 4.63 3.357% * 0.1654% (0.37 0.02 0.02) = 0.011% HN GLU- 12 - QG1 VAL 94 10.77 +/- 3.67 3.850% * 0.1226% (0.28 0.02 0.02) = 0.009% HN LYS+ 81 - QG1 VAL 94 12.76 +/- 4.66 2.769% * 0.1654% (0.37 0.02 0.02) = 0.009% HN SER 49 - QG1 VAL 94 14.12 +/- 2.43 1.360% * 0.2852% (0.64 0.02 0.02) = 0.008% HN VAL 105 - QG1 VAL 94 19.48 +/- 3.78 0.506% * 0.4398% (0.99 0.02 0.02) = 0.004% HN GLY 58 - QG1 VAL 94 16.86 +/- 3.04 0.546% * 0.2146% (0.48 0.02 0.02) = 0.002% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 290 (8.08, 0.81, 21.29 ppm): 10 chemical-shift based assignments, quality = 0.0756, support = 1.28, residual support = 3.14: HN ASN 15 - QG2 VAL 13 3.21 +/- 1.09 49.344% * 12.2056% (0.02 1.70 4.43) = 44.518% kept HN CYS 121 - QG2 VAL 13 15.23 +/- 6.66 11.292% * 40.5813% (0.09 1.16 2.32) = 33.872% kept HN ASN 15 - QG1 VAL 94 8.71 +/- 2.09 6.498% * 30.6839% (0.09 0.87 2.57) = 14.738% kept HN CYS 121 - QG1 VAL 94 13.60 +/- 6.06 9.470% * 3.4380% (0.44 0.02 0.02) = 2.407% kept HN LYS+ 110 - QG1 VAL 94 16.75 +/- 5.57 8.349% * 3.4380% (0.44 0.02 0.02) = 2.122% kept HN VAL 122 - QG2 VAL 13 16.18 +/- 6.37 3.370% * 4.9047% (0.07 0.19 0.02) = 1.222% kept HN VAL 122 - QG1 VAL 94 14.04 +/- 5.23 3.275% * 2.5869% (0.33 0.02 0.02) = 0.626% kept HN MET 118 - QG1 VAL 94 15.25 +/- 6.58 3.868% * 1.2152% (0.16 0.02 0.02) = 0.347% kept HN LYS+ 110 - QG2 VAL 13 20.56 +/- 5.92 1.950% * 0.6992% (0.09 0.02 0.02) = 0.101% kept HN MET 118 - QG2 VAL 13 15.57 +/- 8.21 2.584% * 0.2471% (0.03 0.02 0.02) = 0.047% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 291 (7.74, 3.81, 62.82 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 292 (7.33, 1.42, 21.50 ppm): 12 chemical-shift based assignments, quality = 0.803, support = 1.73, residual support = 2.68: QD PHE 34 - QG2 THR 38 3.59 +/- 2.21 38.145% * 8.0278% (0.64 1.12 2.35) = 25.344% kept QD PHE 34 - HD3 LYS+ 44 8.70 +/- 2.83 13.705% * 18.6277% (0.70 2.38 2.93) = 21.129% kept QE PHE 34 - HD3 LYS+ 44 8.67 +/- 2.76 10.325% * 24.5798% (0.96 2.28 2.93) = 21.005% kept QE PHE 34 - QG2 THR 38 4.75 +/- 2.16 14.698% * 12.4592% (0.88 1.27 2.35) = 15.156% kept HZ PHE 34 - QG2 THR 38 6.27 +/- 2.34 8.039% * 13.0749% (0.88 1.33 2.35) = 8.699% kept HZ PHE 34 - HD3 LYS+ 44 10.24 +/- 3.16 4.625% * 20.7955% (0.96 1.93 2.93) = 7.960% kept HN VAL 47 - HD3 LYS+ 44 6.86 +/- 1.11 4.682% * 1.6455% (0.62 0.24 8.45) = 0.638% kept HN VAL 47 - QG2 THR 38 8.28 +/- 1.42 2.081% * 0.1273% (0.57 0.02 0.02) = 0.022% HN ARG+ 84 - QG2 THR 38 11.36 +/- 3.93 1.832% * 0.1194% (0.53 0.02 0.02) = 0.018% HZ2 TRP 51 - HD3 LYS+ 44 14.66 +/- 3.43 0.980% * 0.2154% (0.96 0.02 0.02) = 0.017% HZ2 TRP 51 - QG2 THR 38 14.32 +/- 2.56 0.427% * 0.1969% (0.88 0.02 0.02) = 0.007% HN ARG+ 84 - HD3 LYS+ 44 14.98 +/- 4.22 0.462% * 0.1307% (0.58 0.02 0.02) = 0.005% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 293 (4.99, 4.18, 62.74 ppm): 20 chemical-shift based assignments, quality = 0.651, support = 3.66, residual support = 9.01: HA ILE 68 - HA VAL 73 3.70 +/- 1.97 42.722% * 40.1882% (0.59 3.77 14.22) = 59.633% kept HA SER 69 - HA VAL 73 5.49 +/- 1.06 21.750% * 50.6308% (0.76 3.67 1.37) = 38.248% kept HA ILE 68 - HA VAL 105 17.91 +/- 7.34 11.299% * 3.1097% (0.37 0.47 0.02) = 1.220% kept HA MET 97 - HA VAL 73 16.96 +/- 5.88 7.357% * 2.8979% (0.44 0.37 0.02) = 0.740% kept HA SER 69 - HA VAL 105 19.60 +/- 7.24 1.786% * 1.4327% (0.48 0.17 0.02) = 0.089% HA PRO 31 - HA VAL 73 17.37 +/- 5.36 3.831% * 0.2327% (0.64 0.02 0.02) = 0.031% HA ILE 68 - HB3 SER 49 16.81 +/- 4.45 1.213% * 0.1870% (0.52 0.02 0.02) = 0.008% HA PRO 31 - HB3 SER 49 14.43 +/- 2.53 0.939% * 0.2044% (0.57 0.02 0.02) = 0.007% HA SER 69 - HB3 SER 49 19.27 +/- 4.33 0.547% * 0.2425% (0.67 0.02 0.02) = 0.005% HA MET 97 - HB3 SER 49 14.85 +/- 3.17 0.912% * 0.1385% (0.38 0.02 0.02) = 0.004% HA PRO 31 - HA VAL 87 17.67 +/- 4.83 0.961% * 0.0830% (0.23 0.02 0.02) = 0.003% HA ALA 33 - HA VAL 87 15.71 +/- 5.77 3.191% * 0.0221% (0.06 0.02 0.02) = 0.002% HA MET 97 - HA VAL 105 19.66 +/- 3.15 0.504% * 0.0988% (0.27 0.02 0.02) = 0.002% HA PRO 31 - HA VAL 105 21.43 +/- 3.73 0.322% * 0.1457% (0.40 0.02 0.02) = 0.002% HA ALA 33 - HA VAL 73 18.27 +/- 5.14 0.712% * 0.0620% (0.17 0.02 0.02) = 0.002% HA ILE 68 - HA VAL 87 18.71 +/- 3.23 0.563% * 0.0759% (0.21 0.02 0.02) = 0.001% HA SER 69 - HA VAL 87 19.48 +/- 3.55 0.318% * 0.0985% (0.27 0.02 0.02) = 0.001% HA MET 97 - HA VAL 87 18.24 +/- 3.81 0.469% * 0.0562% (0.16 0.02 0.02) = 0.001% HA ALA 33 - HB3 SER 49 17.57 +/- 2.48 0.426% * 0.0545% (0.15 0.02 0.02) = 0.001% HA ALA 33 - HA VAL 105 25.29 +/- 3.49 0.178% * 0.0388% (0.11 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 294 (4.79, 0.83, 21.45 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 1.81, residual support = 2.44: HA ASN 15 - QG1 VAL 94 7.60 +/- 2.23 49.990% * 93.2884% (0.84 1.87 2.57) = 94.773% kept HB THR 39 - QG1 VAL 94 10.45 +/- 4.44 41.393% * 6.0833% (0.16 0.63 0.02) = 5.117% kept HA LEU 23 - QG1 VAL 94 13.92 +/- 2.05 8.616% * 0.6283% (0.53 0.02 0.02) = 0.110% kept Distance limit 4.52 A violated in 11 structures by 1.58 A, kept. Peak 295 (4.28, 0.82, 21.51 ppm): 21 chemical-shift based assignments, quality = 0.918, support = 4.31, residual support = 66.3: O HA VAL 94 - QG1 VAL 94 2.63 +/- 0.36 51.174% * 98.7267% (0.92 10.0 4.31 66.32) = 99.940% kept HA CYS 121 - QG1 VAL 94 13.32 +/- 5.55 4.754% * 0.0856% (0.80 1.0 0.02 0.02) = 0.008% HA GLU- 75 - QG1 VAL 94 11.86 +/- 5.41 7.614% * 0.0521% (0.48 1.0 0.02 1.50) = 0.008% HA ARG+ 84 - QG1 VAL 94 11.09 +/- 4.60 4.125% * 0.0959% (0.89 1.0 0.02 0.02) = 0.008% HA ASP- 36 - QG1 VAL 94 9.37 +/- 2.57 5.731% * 0.0605% (0.56 1.0 0.02 0.02) = 0.007% HA SER 85 - QG1 VAL 94 10.94 +/- 4.10 3.587% * 0.0959% (0.89 1.0 0.02 0.02) = 0.007% HA LEU 90 - QG1 VAL 94 8.44 +/- 2.25 2.762% * 0.1067% (0.99 1.0 0.02 0.02) = 0.006% HB3 CYS 121 - QG1 VAL 94 13.75 +/- 5.66 2.666% * 0.0987% (0.92 1.0 0.02 0.02) = 0.005% HA VAL 122 - QG1 VAL 94 14.90 +/- 5.06 1.019% * 0.1067% (0.99 1.0 0.02 0.02) = 0.002% HA ASN 119 - QG1 VAL 94 14.21 +/- 6.56 3.718% * 0.0238% (0.22 1.0 0.02 0.02) = 0.002% HA ALA 11 - QG1 VAL 94 10.87 +/- 4.00 4.909% * 0.0165% (0.15 1.0 0.02 0.02) = 0.002% HA VAL 65 - QG1 VAL 94 15.75 +/- 3.97 0.851% * 0.0893% (0.83 1.0 0.02 0.02) = 0.002% HA GLU- 64 - QG1 VAL 94 16.48 +/- 3.64 0.941% * 0.0563% (0.52 1.0 0.02 0.02) = 0.001% HA THR 106 - QG1 VAL 94 19.41 +/- 4.73 0.481% * 0.0893% (0.83 1.0 0.02 0.02) = 0.001% HD3 PRO 59 - QG1 VAL 94 16.52 +/- 3.53 0.413% * 0.0959% (0.89 1.0 0.02 0.02) = 0.001% HA ILE 29 - QG1 VAL 94 10.78 +/- 2.60 2.109% * 0.0165% (0.15 1.0 0.02 0.02) = 0.001% HA ASN 76 - QG1 VAL 94 12.89 +/- 4.52 1.564% * 0.0212% (0.20 1.0 0.02 0.02) = 0.001% HA PRO 52 - QG1 VAL 94 17.95 +/- 3.62 0.232% * 0.0959% (0.89 1.0 0.02 0.02) = 0.000% HA GLU- 107 - QG1 VAL 94 19.31 +/- 5.56 0.828% * 0.0238% (0.22 1.0 0.02 0.02) = 0.000% HA GLU- 56 - QG1 VAL 94 18.48 +/- 3.75 0.212% * 0.0267% (0.25 1.0 0.02 0.02) = 0.000% HB3 SER 49 - QG1 VAL 94 15.55 +/- 2.42 0.309% * 0.0158% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 297 (4.03, 1.42, 21.49 ppm): 12 chemical-shift based assignments, quality = 0.261, support = 3.41, residual support = 25.6: O T HA THR 38 - QG2 THR 38 2.63 +/- 0.42 33.697% * 68.9657% (0.34 10.0 10.00 3.67 25.66) = 60.562% kept O T HB THR 38 - QG2 THR 38 2.16 +/- 0.01 53.128% * 28.3527% (0.14 10.0 10.00 3.02 25.66) = 39.254% kept HB3 SER 85 - QG2 THR 38 9.43 +/- 4.57 4.614% * 1.0580% (0.51 1.0 1.00 0.20 0.02) = 0.127% kept T HB THR 38 - HD3 LYS+ 44 10.00 +/- 2.71 3.460% * 0.3071% (0.15 1.0 10.00 0.02 0.02) = 0.028% T HA THR 38 - HD3 LYS+ 44 9.69 +/- 1.90 1.124% * 0.7471% (0.37 1.0 10.00 0.02 0.02) = 0.022% HA VAL 13 - QG2 THR 38 13.11 +/- 3.15 0.647% * 0.1404% (0.69 1.0 1.00 0.02 0.02) = 0.002% HB3 SER 85 - HD3 LYS+ 44 13.38 +/- 4.45 0.487% * 0.1127% (0.55 1.0 1.00 0.02 0.02) = 0.001% HB THR 95 - QG2 THR 38 9.19 +/- 2.35 1.243% * 0.0409% (0.20 1.0 1.00 0.02 0.02) = 0.001% HB3 SER 49 - HD3 LYS+ 44 11.90 +/- 2.61 0.947% * 0.0410% (0.20 1.0 1.00 0.02 0.02) = 0.001% HA VAL 13 - HD3 LYS+ 44 20.02 +/- 3.54 0.088% * 0.1521% (0.75 1.0 1.00 0.02 0.02) = 0.000% HB THR 95 - HD3 LYS+ 44 14.91 +/- 3.18 0.272% * 0.0443% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 49 - QG2 THR 38 13.10 +/- 1.86 0.293% * 0.0378% (0.19 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 298 (4.00, 1.08, 21.52 ppm): 8 chemical-shift based assignments, quality = 0.964, support = 3.11, residual support = 32.5: O T HB THR 95 - QG2 THR 95 2.16 +/- 0.01 92.520% * 99.5535% (0.96 10.0 10.00 3.11 32.53) = 99.994% kept HA1 GLY 92 - QG2 THR 95 8.79 +/- 1.80 3.987% * 0.0698% (0.68 1.0 1.00 0.02 0.02) = 0.003% HA THR 38 - QG2 THR 95 10.29 +/- 1.94 1.603% * 0.0881% (0.85 1.0 1.00 0.02 0.02) = 0.002% T HB THR 95 - QG2 THR 61 16.39 +/- 2.84 0.329% * 0.1980% (0.19 1.0 10.00 0.02 0.02) = 0.001% HA VAL 13 - QG2 THR 95 12.66 +/- 2.53 0.658% * 0.0494% (0.48 1.0 1.00 0.02 0.02) = 0.000% HA THR 38 - QG2 THR 61 14.44 +/- 2.34 0.407% * 0.0175% (0.17 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 92 - QG2 THR 61 18.65 +/- 3.75 0.267% * 0.0139% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA VAL 13 - QG2 THR 61 21.06 +/- 4.40 0.229% * 0.0098% (0.10 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 299 (3.83, 3.82, 62.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 300 (2.25, 1.08, 21.47 ppm): 38 chemical-shift based assignments, quality = 0.141, support = 1.46, residual support = 1.76: HG3 GLU- 64 - QG2 THR 61 5.80 +/- 1.94 12.068% * 15.9713% (0.06 2.42 2.51) = 30.250% kept HG2 GLU- 64 - QG2 THR 61 6.46 +/- 2.14 9.019% * 17.0326% (0.12 1.33 2.51) = 24.110% kept HA1 GLY 58 - QG2 THR 61 6.30 +/- 1.69 10.717% * 11.1255% (0.09 1.25 0.87) = 18.712% kept HG3 GLU- 18 - QG2 THR 95 7.07 +/- 1.57 7.249% * 6.4130% (0.13 0.46 1.88) = 7.296% kept HG2 PRO 112 - QG2 THR 61 11.71 +/- 4.98 2.261% * 17.0776% (0.20 0.85 0.25) = 6.059% kept HG3 GLN 102 - QG2 THR 61 10.52 +/- 3.86 5.959% * 6.0337% (0.04 1.50 1.29) = 5.643% kept HB3 ASN 15 - QG2 THR 95 10.15 +/- 3.03 4.738% * 1.8868% (0.92 0.02 0.02) = 1.403% kept HG3 GLU- 10 - QG2 THR 95 13.78 +/- 4.98 4.698% * 1.6366% (0.79 0.02 0.02) = 1.207% kept HB3 PRO 35 - QG2 THR 95 10.73 +/- 2.52 2.648% * 1.8754% (0.91 0.02 0.02) = 0.779% kept HG2 PRO 112 - QG2 THR 95 14.53 +/- 3.57 1.760% * 2.0208% (0.98 0.02 0.02) = 0.558% kept HG3 GLU- 75 - QG2 THR 95 12.39 +/- 3.77 3.708% * 0.9164% (0.44 0.02 1.12) = 0.533% kept HG3 GLU- 107 - QG2 THR 95 19.42 +/- 5.20 1.706% * 1.8868% (0.92 0.02 0.02) = 0.505% kept HG2 GLU- 64 - QG2 THR 95 16.10 +/- 4.26 2.206% * 1.2877% (0.63 0.02 0.02) = 0.446% kept HB VAL 80 - QG2 THR 95 13.30 +/- 3.96 2.278% * 1.0754% (0.52 0.02 0.02) = 0.384% kept HG3 GLU- 109 - QG2 THR 95 17.71 +/- 5.90 3.006% * 0.5683% (0.28 0.02 0.02) = 0.268% kept HB3 LYS+ 117 - QG2 THR 95 17.04 +/- 6.01 1.486% * 0.9164% (0.44 0.02 0.02) = 0.214% kept HB3 PRO 112 - QG2 THR 61 12.26 +/- 5.40 1.824% * 0.7325% (0.07 0.11 0.25) = 0.210% kept HG3 GLU- 64 - QG2 THR 95 16.02 +/- 3.88 1.716% * 0.6636% (0.32 0.02 0.02) = 0.179% kept HB3 PRO 112 - QG2 THR 95 15.18 +/- 3.54 1.205% * 0.6797% (0.33 0.02 0.02) = 0.129% kept HG2 GLU- 56 - QG2 THR 61 10.67 +/- 1.67 2.159% * 0.3396% (0.16 0.02 0.02) = 0.115% kept HG2 GLU- 56 - QG2 THR 95 18.23 +/- 2.96 0.421% * 1.7072% (0.83 0.02 0.02) = 0.113% kept HG3 GLU- 54 - QG2 THR 95 18.83 +/- 2.84 0.386% * 1.7730% (0.86 0.02 0.02) = 0.107% kept HG3 GLU- 56 - QG2 THR 95 18.28 +/- 2.82 0.415% * 1.4842% (0.72 0.02 0.02) = 0.097% HA1 GLY 58 - QG2 THR 95 14.98 +/- 1.94 0.656% * 0.8919% (0.43 0.02 0.02) = 0.092% HG3 GLU- 56 - QG2 THR 61 10.91 +/- 1.45 1.836% * 0.2952% (0.14 0.02 0.02) = 0.085% HB VAL 80 - QG2 THR 61 14.17 +/- 4.90 2.398% * 0.2139% (0.10 0.02 0.02) = 0.080% HG3 GLU- 54 - QG2 THR 61 12.64 +/- 2.67 1.290% * 0.3526% (0.17 0.02 0.02) = 0.071% HB3 PRO 52 - QG2 THR 61 10.36 +/- 2.48 2.684% * 0.1255% (0.06 0.02 0.02) = 0.053% HG3 GLU- 107 - QG2 THR 61 16.05 +/- 4.25 0.820% * 0.3753% (0.18 0.02 0.02) = 0.048% HB3 PRO 35 - QG2 THR 61 17.44 +/- 2.90 0.798% * 0.3730% (0.18 0.02 0.02) = 0.047% HB3 LYS+ 117 - QG2 THR 61 16.44 +/- 5.91 1.382% * 0.1823% (0.09 0.02 0.02) = 0.040% HB3 PRO 52 - QG2 THR 95 18.40 +/- 2.48 0.339% * 0.6309% (0.31 0.02 0.02) = 0.034% HG3 GLU- 75 - QG2 THR 61 13.36 +/- 3.79 1.010% * 0.1823% (0.09 0.02 0.02) = 0.029% HB3 ASN 15 - QG2 THR 61 18.35 +/- 4.36 0.488% * 0.3753% (0.18 0.02 0.02) = 0.029% HG3 GLN 102 - QG2 THR 95 16.93 +/- 1.25 0.453% * 0.4045% (0.20 0.02 0.02) = 0.029% HG3 GLU- 109 - QG2 THR 61 14.99 +/- 4.98 1.284% * 0.1130% (0.05 0.02 0.02) = 0.023% HG3 GLU- 10 - QG2 THR 61 21.11 +/- 4.88 0.397% * 0.3255% (0.16 0.02 0.02) = 0.020% HG3 GLU- 18 - QG2 THR 61 15.51 +/- 3.18 0.533% * 0.0550% (0.03 0.02 0.02) = 0.005% Distance limit 4.30 A violated in 0 structures by 0.21 A, kept. Not enough quality. Peak unassigned. Peak 301 (2.19, 4.38, 63.05 ppm): 51 chemical-shift based assignments, quality = 0.377, support = 5.37, residual support = 51.2: O T HB3 PRO 104 - HA PRO 104 2.39 +/- 0.17 48.369% * 40.3871% (0.40 10.0 10.00 5.41 52.46) = 78.027% kept O HG2 PRO 112 - HA PRO 112 3.92 +/- 0.04 11.246% * 37.1272% (0.37 10.0 1.00 5.80 46.62) = 16.677% kept O HG2 PRO 104 - HA PRO 104 3.89 +/- 0.03 11.486% * 10.3658% (0.10 10.0 1.00 3.77 52.46) = 4.756% kept T HB3 GLU- 75 - HA PRO 112 11.49 +/- 5.27 1.947% * 3.2847% (0.09 1.0 10.00 0.68 4.95) = 0.255% kept T HB3 GLU- 75 - HA THR 95 14.30 +/- 5.09 0.939% * 6.6395% (0.14 1.0 10.00 0.92 1.12) = 0.249% kept T HB3 PRO 104 - HA PRO 112 16.74 +/- 4.07 0.296% * 0.3260% (0.32 1.0 10.00 0.02 0.02) = 0.004% HG3 GLN 16 - HA THR 95 11.18 +/- 2.93 2.716% * 0.0320% (0.32 1.0 1.00 0.02 0.15) = 0.003% HG2 GLN 102 - HA PRO 104 7.05 +/- 1.12 2.793% * 0.0301% (0.30 1.0 1.00 0.02 0.02) = 0.003% HG2 GLU- 64 - HA PRO 112 13.21 +/- 5.94 2.141% * 0.0376% (0.37 1.0 1.00 0.02 0.28) = 0.003% HG2 GLN 16 - HA THR 95 11.50 +/- 2.69 1.139% * 0.0472% (0.47 1.0 1.00 0.02 0.15) = 0.002% T HB3 GLU- 75 - HA PRO 104 18.04 +/- 5.16 0.415% * 0.1189% (0.12 1.0 10.00 0.02 0.02) = 0.002% HG3 GLU- 64 - HA PRO 112 13.27 +/- 5.77 1.477% * 0.0313% (0.31 1.0 1.00 0.02 0.28) = 0.002% T HB3 PRO 104 - HA THR 95 23.01 +/- 4.07 0.088% * 0.4902% (0.48 1.0 10.00 0.02 0.02) = 0.002% HG3 MET 97 - HA THR 95 7.06 +/- 1.17 2.971% * 0.0126% (0.12 1.0 1.00 0.02 2.79) = 0.001% HG2 GLN 102 - HA PRO 112 16.44 +/- 6.12 1.056% * 0.0243% (0.24 1.0 1.00 0.02 0.02) = 0.001% HG2 GLU- 64 - HA PRO 104 16.16 +/- 6.18 0.524% * 0.0466% (0.46 1.0 1.00 0.02 0.02) = 0.001% HB2 ASP- 82 - HA THR 95 15.92 +/- 4.42 0.587% * 0.0388% (0.38 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 112 - HA THR 95 17.72 +/- 4.98 0.394% * 0.0558% (0.55 1.0 1.00 0.02 0.02) = 0.001% HB VAL 99 - HA THR 95 12.35 +/- 1.04 0.410% * 0.0507% (0.50 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 35 - HA THR 95 12.91 +/- 2.54 0.494% * 0.0388% (0.38 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 64 - HA PRO 104 15.82 +/- 5.81 0.461% * 0.0388% (0.38 1.0 1.00 0.02 0.02) = 0.001% HB VAL 99 - HA PRO 104 13.50 +/- 2.48 0.422% * 0.0418% (0.41 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 112 - HA PRO 104 15.43 +/- 3.71 0.361% * 0.0460% (0.45 1.0 1.00 0.02 0.02) = 0.001% HG2 GLN 16 - HA PRO 112 19.72 +/- 7.07 0.524% * 0.0314% (0.31 1.0 1.00 0.02 0.02) = 0.001% HG2 GLU- 64 - HA THR 95 20.23 +/- 5.00 0.204% * 0.0565% (0.56 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 16 - HA PRO 112 19.29 +/- 6.91 0.531% * 0.0213% (0.21 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HA PRO 112 17.17 +/- 5.18 0.783% * 0.0124% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 82 - HA PRO 112 16.75 +/- 5.21 0.371% * 0.0258% (0.25 1.0 1.00 0.02 0.02) = 0.000% HG2 MET 126 - HA PRO 112 17.09 +/- 5.27 0.275% * 0.0347% (0.34 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HA PRO 104 16.12 +/- 4.45 0.598% * 0.0153% (0.15 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 64 - HA THR 95 20.17 +/- 4.60 0.180% * 0.0471% (0.46 1.0 1.00 0.02 0.02) = 0.000% HB VAL 99 - HA PRO 112 16.31 +/- 3.70 0.243% * 0.0337% (0.33 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 50 - HA PRO 112 15.68 +/- 6.22 0.952% * 0.0058% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 82 - HA PRO 104 22.42 +/- 6.94 0.146% * 0.0320% (0.32 1.0 1.00 0.02 0.02) = 0.000% HG3 MET 126 - HA PRO 112 16.54 +/- 5.52 0.365% * 0.0116% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG2 MET 126 - HA THR 95 28.09 +/- 6.08 0.073% * 0.0522% (0.51 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 50 - HA PRO 104 15.32 +/- 4.83 0.494% * 0.0072% (0.07 1.0 1.00 0.02 0.02) = 0.000% HG2 MET 126 - HA PRO 104 25.89 +/- 6.91 0.080% * 0.0430% (0.42 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 35 - HA PRO 112 22.05 +/- 4.65 0.124% * 0.0258% (0.25 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 104 - HA PRO 112 16.71 +/- 4.53 0.378% * 0.0084% (0.08 1.0 1.00 0.02 0.02) = 0.000% HG2 GLN 102 - HA THR 95 21.06 +/- 1.89 0.081% * 0.0366% (0.36 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HA THR 95 18.98 +/- 2.06 0.114% * 0.0186% (0.18 1.0 1.00 0.02 0.02) = 0.000% HG2 GLN 16 - HA PRO 104 26.77 +/- 4.05 0.049% * 0.0389% (0.38 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 16 - HA PRO 104 26.35 +/- 4.13 0.054% * 0.0264% (0.26 1.0 1.00 0.02 0.02) = 0.000% HG3 MET 126 - HA PRO 104 25.67 +/- 6.63 0.091% * 0.0144% (0.14 1.0 1.00 0.02 0.02) = 0.000% HG3 MET 126 - HA THR 95 27.76 +/- 6.23 0.074% * 0.0174% (0.17 1.0 1.00 0.02 0.02) = 0.000% HG3 MET 97 - HA PRO 104 19.69 +/- 3.14 0.123% * 0.0104% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 35 - HA PRO 104 27.99 +/- 3.23 0.036% * 0.0320% (0.32 1.0 1.00 0.02 0.02) = 0.000% HG3 MET 97 - HA PRO 112 18.73 +/- 3.13 0.132% * 0.0084% (0.08 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 104 - HA THR 95 22.50 +/- 3.44 0.080% * 0.0126% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 50 - HA THR 95 19.30 +/- 2.62 0.113% * 0.0087% (0.09 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 311 (1.42, 1.42, 21.48 ppm): 2 diagonal assignments: HD3 LYS+ 44 - HD3 LYS+ 44 (0.93) kept QG2 THR 38 - QG2 THR 38 (0.74) kept Peak 328 (0.92, 4.38, 62.87 ppm): 48 chemical-shift based assignments, quality = 0.0837, support = 1.98, residual support = 10.6: QG2 VAL 105 - HA PRO 104 4.09 +/- 0.66 15.787% * 34.7690% (0.09 2.39 12.26) = 50.391% kept QG1 VAL 105 - HA PRO 104 4.30 +/- 0.91 16.197% * 23.0606% (0.08 1.81 12.26) = 34.290% kept QD1 LEU 17 - HA THR 95 6.65 +/- 1.73 5.074% * 12.1556% (0.11 0.68 1.51) = 5.662% kept QG2 VAL 62 - HA PRO 112 11.52 +/- 5.66 7.067% * 7.9657% (0.03 1.66 1.78) = 5.168% kept QG2 VAL 73 - HA PRO 112 10.82 +/- 5.40 7.827% * 3.7888% (0.02 1.12 0.63) = 2.723% kept QG2 VAL 40 - HA THR 95 11.69 +/- 3.34 1.087% * 4.1211% (0.08 0.34 0.02) = 0.411% kept QG1 VAL 47 - HA THR 95 12.30 +/- 3.16 0.854% * 3.5092% (0.09 0.25 0.02) = 0.275% kept HG3 LYS+ 117 - HA THR 95 19.84 +/- 9.02 3.566% * 0.3793% (0.12 0.02 0.02) = 0.124% kept HG12 ILE 68 - HA PRO 104 18.04 +/- 7.14 2.829% * 0.4038% (0.13 0.02 0.02) = 0.105% kept HG3 LYS+ 110 - HA PRO 112 7.86 +/- 1.37 2.725% * 0.3644% (0.12 0.02 0.02) = 0.091% QG2 VAL 80 - HA THR 95 13.28 +/- 4.43 1.433% * 0.5811% (0.18 0.02 0.02) = 0.076% QG1 VAL 105 - HA PRO 112 13.41 +/- 4.38 3.504% * 0.2181% (0.07 0.02 0.02) = 0.070% QD1 LEU 67 - HA PRO 112 9.65 +/- 3.27 3.053% * 0.2181% (0.07 0.02 0.02) = 0.061% QG2 VAL 105 - HA PRO 112 12.51 +/- 4.22 2.574% * 0.2492% (0.08 0.02 0.02) = 0.059% HB2 ARG+ 84 - HA THR 95 14.27 +/- 5.01 1.262% * 0.4027% (0.13 0.02 0.02) = 0.047% HG3 LYS+ 117 - HA PRO 112 13.06 +/- 2.89 1.902% * 0.2492% (0.08 0.02 0.02) = 0.044% QG2 VAL 73 - HA THR 95 15.05 +/- 6.41 3.183% * 0.1027% (0.03 0.02 0.02) = 0.030% QD1 LEU 67 - HA PRO 104 14.74 +/- 4.84 1.278% * 0.2549% (0.08 0.02 0.02) = 0.030% HG12 ILE 68 - HA THR 95 19.15 +/- 6.84 0.609% * 0.5258% (0.17 0.02 0.02) = 0.029% QG1 VAL 47 - HA PRO 112 13.44 +/- 4.47 1.538% * 0.1875% (0.06 0.02 0.02) = 0.026% QG2 VAL 87 - HA THR 95 12.91 +/- 3.04 1.176% * 0.2410% (0.08 0.02 0.02) = 0.026% QD1 LEU 17 - HA PRO 112 15.00 +/- 5.25 1.066% * 0.2337% (0.07 0.02 0.02) = 0.023% HG12 ILE 68 - HA PRO 112 13.89 +/- 4.75 0.711% * 0.3455% (0.11 0.02 0.02) = 0.023% QG1 VAL 47 - HA PRO 104 14.17 +/- 3.95 1.044% * 0.2192% (0.07 0.02 0.02) = 0.021% QD1 LEU 67 - HA THR 95 14.07 +/- 3.85 0.623% * 0.3319% (0.11 0.02 0.02) = 0.019% HG3 LYS+ 110 - HA PRO 104 15.05 +/- 3.36 0.461% * 0.4260% (0.14 0.02 0.02) = 0.018% QG2 VAL 80 - HA PRO 112 14.86 +/- 2.95 0.479% * 0.3819% (0.12 0.02 0.02) = 0.017% HB2 ARG+ 84 - HA PRO 112 17.30 +/- 4.89 0.546% * 0.2646% (0.08 0.02 0.02) = 0.013% HG3 LYS+ 110 - HA THR 95 21.47 +/- 5.09 0.216% * 0.5546% (0.18 0.02 0.02) = 0.011% QG2 ILE 29 - HA PRO 112 13.38 +/- 3.82 1.999% * 0.0594% (0.02 0.02 0.02) = 0.011% QG2 VAL 80 - HA PRO 104 18.43 +/- 4.53 0.259% * 0.4463% (0.14 0.02 0.02) = 0.011% QG2 VAL 87 - HA PRO 112 18.03 +/- 5.07 0.698% * 0.1584% (0.05 0.02 0.02) = 0.010% QG2 ILE 29 - HA THR 95 10.47 +/- 1.53 1.191% * 0.0905% (0.03 0.02 0.02) = 0.010% QG2 VAL 73 - HA PRO 104 16.55 +/- 5.12 1.218% * 0.0789% (0.03 0.02 0.02) = 0.009% QG2 VAL 105 - HA THR 95 19.75 +/- 3.97 0.235% * 0.3793% (0.12 0.02 0.02) = 0.008% QG1 VAL 80 - HA THR 95 13.31 +/- 4.02 0.873% * 0.0905% (0.03 0.02 0.02) = 0.007% QG2 VAL 62 - HA PRO 104 13.71 +/- 4.09 0.674% * 0.1123% (0.04 0.02 0.02) = 0.007% QG2 VAL 40 - HA PRO 104 18.76 +/- 4.12 0.386% * 0.1851% (0.06 0.02 0.02) = 0.007% HG3 LYS+ 117 - HA PRO 104 22.84 +/- 5.75 0.212% * 0.2913% (0.09 0.02 0.02) = 0.006% QG2 VAL 40 - HA PRO 112 15.80 +/- 3.71 0.372% * 0.1584% (0.05 0.02 0.02) = 0.005% QG2 VAL 62 - HA THR 95 15.59 +/- 2.92 0.343% * 0.1462% (0.05 0.02 0.02) = 0.005% QD1 LEU 17 - HA PRO 104 19.18 +/- 3.86 0.183% * 0.2731% (0.09 0.02 0.02) = 0.005% QG1 VAL 105 - HA THR 95 20.43 +/- 3.32 0.147% * 0.3319% (0.11 0.02 0.02) = 0.004% HB2 ARG+ 84 - HA PRO 104 23.20 +/- 5.69 0.126% * 0.3093% (0.10 0.02 0.02) = 0.004% QG1 VAL 80 - HA PRO 112 14.66 +/- 3.67 0.591% * 0.0594% (0.02 0.02 0.02) = 0.003% QG2 ILE 29 - HA PRO 104 14.40 +/- 2.98 0.444% * 0.0695% (0.02 0.02 0.02) = 0.003% QG1 VAL 80 - HA PRO 104 18.45 +/- 5.00 0.277% * 0.0695% (0.02 0.02 0.02) = 0.002% QG2 VAL 87 - HA PRO 104 22.69 +/- 3.98 0.099% * 0.1851% (0.06 0.02 0.02) = 0.002% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 342 (0.82, 0.82, 21.38 ppm): 1 diagonal assignment: QG1 VAL 94 - QG1 VAL 94 (0.75) kept Peak 345 (0.70, 0.69, 21.63 ppm): 2 diagonal assignments: QG2 VAL 94 - QG2 VAL 94 (0.69) kept QG2 THR 96 - QG2 THR 96 (0.58) kept Peak 362 (9.09, 4.19, 62.54 ppm): 8 chemical-shift based assignments, quality = 0.318, support = 0.0575, residual support = 0.02: HN LYS+ 66 - HA VAL 105 16.53 +/- 6.30 11.620% * 58.8405% (0.39 0.09 0.02) = 53.790% kept HN LYS+ 66 - HB3 SER 49 12.39 +/- 4.55 21.062% * 9.5942% (0.28 0.02 0.02) = 15.897% kept HN LYS+ 66 - HA VAL 73 9.26 +/- 2.59 29.091% * 5.4642% (0.16 0.02 0.02) = 12.505% kept HN GLU- 54 - HB3 SER 49 12.04 +/- 1.80 15.844% * 8.0138% (0.24 0.02 0.02) = 9.988% kept HN GLU- 54 - HA VAL 105 20.86 +/- 5.96 5.801% * 10.9640% (0.33 0.02 0.02) = 5.004% kept HN GLU- 54 - HA VAL 73 20.40 +/- 5.25 4.515% * 4.5641% (0.14 0.02 0.02) = 1.621% kept HN GLU- 54 - HA VAL 87 23.92 +/- 7.10 7.132% * 1.1648% (0.03 0.02 0.02) = 0.653% kept HN LYS+ 66 - HA VAL 87 19.01 +/- 4.46 4.935% * 1.3945% (0.04 0.02 0.02) = 0.541% kept Distance limit 3.97 A violated in 14 structures by 3.15 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. Peak 363 (8.44, 4.01, 62.59 ppm): 7 chemical-shift based assignments, quality = 0.371, support = 2.13, residual support = 2.13: O HN HIS+ 14 - HA VAL 13 2.87 +/- 0.47 89.760% * 99.1909% (0.37 10.0 2.13 2.13) = 99.989% kept HN GLY 92 - HA VAL 13 11.90 +/- 5.57 6.487% * 0.0493% (0.18 1.0 0.02 0.02) = 0.004% HN LEU 74 - HA VAL 13 20.03 +/- 6.58 1.516% * 0.2042% (0.76 1.0 0.02 0.02) = 0.003% HN GLU- 75 - HA VAL 13 18.66 +/- 5.92 1.091% * 0.1520% (0.57 1.0 0.02 0.02) = 0.002% HN CYS 123 - HA VAL 13 22.59 +/- 7.86 0.709% * 0.1520% (0.57 1.0 0.02 0.02) = 0.001% HN ARG+ 53 - HA VAL 13 25.32 +/- 5.84 0.225% * 0.1607% (0.60 1.0 0.02 0.02) = 0.000% HN GLU- 107 - HA VAL 13 28.89 +/- 6.52 0.212% * 0.0910% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 364 (8.34, 4.06, 62.55 ppm): 14 chemical-shift based assignments, quality = 0.324, support = 3.78, residual support = 10.4: HN GLU- 50 - HB2 SER 49 3.89 +/- 0.44 37.818% * 60.6192% (0.40 3.65 10.58) = 65.248% kept HN GLU- 50 - HB3 SER 49 3.88 +/- 0.73 38.399% * 30.2825% (0.18 4.16 10.58) = 33.095% kept HN ALA 103 - HB3 SER 49 11.76 +/- 6.06 7.425% * 7.3576% (0.18 1.01 0.02) = 1.555% kept HN ALA 103 - HB2 SER 49 12.44 +/- 5.79 6.327% * 0.3322% (0.40 0.02 0.02) = 0.060% HN GLU- 109 - HB2 SER 49 17.52 +/- 5.64 1.187% * 0.3535% (0.43 0.02 0.02) = 0.012% HN LYS+ 108 - HB2 SER 49 17.60 +/- 5.88 0.993% * 0.2323% (0.28 0.02 0.02) = 0.007% HN GLY 114 - HB2 SER 49 18.65 +/- 5.97 1.203% * 0.1574% (0.19 0.02 0.02) = 0.005% HN GLU- 109 - HB3 SER 49 17.21 +/- 5.54 1.154% * 0.1548% (0.19 0.02 0.02) = 0.005% HN ASN 76 - HB2 SER 49 16.91 +/- 3.72 1.260% * 0.1182% (0.14 0.02 0.02) = 0.004% HN LYS+ 108 - HB3 SER 49 17.20 +/- 6.03 1.058% * 0.1017% (0.12 0.02 0.02) = 0.003% HN GLY 114 - HB3 SER 49 18.50 +/- 5.74 1.027% * 0.0689% (0.08 0.02 0.02) = 0.002% HN GLY 71 - HB2 SER 49 20.60 +/- 4.57 0.535% * 0.1182% (0.14 0.02 0.02) = 0.002% HN ASN 76 - HB3 SER 49 17.04 +/- 3.71 1.174% * 0.0518% (0.06 0.02 0.02) = 0.002% HN GLY 71 - HB3 SER 49 20.61 +/- 4.51 0.440% * 0.0518% (0.06 0.02 0.02) = 0.001% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 365 (8.27, 4.13, 62.46 ppm): 18 chemical-shift based assignments, quality = 0.0737, support = 2.6, residual support = 4.55: O HN THR 106 - HA VAL 105 2.31 +/- 0.09 75.187% * 81.7152% (0.07 10.0 2.61 4.57) = 99.640% kept HN THR 106 - HA LYS+ 110 11.71 +/- 2.21 1.008% * 13.3082% (0.43 1.0 0.56 0.02) = 0.218% kept HN ASP- 28 - HA LYS+ 110 18.80 +/- 6.94 4.757% * 0.5961% (0.53 1.0 0.02 0.02) = 0.046% HN ASP- 115 - HA LYS+ 110 10.76 +/- 3.20 4.379% * 0.5565% (0.50 1.0 0.02 0.02) = 0.040% HN ASP- 28 - HB3 SER 49 12.48 +/- 4.10 10.734% * 0.2169% (0.19 1.0 0.02 0.02) = 0.038% HN GLN 16 - HA LYS+ 110 22.16 +/- 6.89 0.434% * 0.8526% (0.76 1.0 0.02 0.02) = 0.006% HN ASN 89 - HA LYS+ 110 22.40 +/- 7.16 0.313% * 0.9298% (0.83 1.0 0.02 0.02) = 0.005% HN ASP- 115 - HB3 SER 49 18.62 +/- 6.49 0.703% * 0.2024% (0.18 1.0 0.02 0.02) = 0.002% HN GLN 16 - HB3 SER 49 20.76 +/- 4.30 0.344% * 0.3102% (0.28 1.0 0.02 0.02) = 0.002% HN THR 106 - HB3 SER 49 15.99 +/- 6.05 0.527% * 0.1740% (0.16 1.0 0.02 0.02) = 0.001% HN ALA 91 - HA LYS+ 110 21.71 +/- 6.86 0.272% * 0.1945% (0.17 1.0 0.02 0.02) = 0.001% HN ASP- 115 - HA VAL 105 18.68 +/- 5.09 0.443% * 0.0950% (0.08 1.0 0.02 0.02) = 0.001% HN ASP- 28 - HA VAL 105 18.39 +/- 5.37 0.389% * 0.1018% (0.09 1.0 0.02 0.02) = 0.001% HN ASN 89 - HB3 SER 49 22.69 +/- 4.08 0.105% * 0.3382% (0.30 1.0 0.02 0.02) = 0.001% HN ASN 89 - HA VAL 105 27.03 +/- 6.27 0.100% * 0.1588% (0.14 1.0 0.02 0.02) = 0.000% HN ALA 91 - HB3 SER 49 21.41 +/- 4.36 0.142% * 0.0708% (0.06 1.0 0.02 0.02) = 0.000% HN GLN 16 - HA VAL 105 27.41 +/- 5.18 0.067% * 0.1456% (0.13 1.0 0.02 0.02) = 0.000% HN ALA 91 - HA VAL 105 26.47 +/- 6.13 0.096% * 0.0332% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 366 (8.07, 4.01, 62.55 ppm): 5 chemical-shift based assignments, quality = 0.634, support = 1.9, residual support = 4.12: HN ASN 15 - HA VAL 13 4.04 +/- 0.49 66.264% * 54.2448% (0.64 1.97 4.43) = 86.027% kept HN CYS 121 - HA VAL 13 19.08 +/- 8.04 12.876% * 41.9204% (0.61 1.60 2.32) = 12.919% kept HN MET 118 - HA VAL 13 18.89 +/-10.69 14.689% * 2.7775% (0.77 0.08 0.02) = 0.976% kept HN VAL 122 - HA VAL 13 20.23 +/- 7.39 3.805% * 0.5338% (0.15 0.08 0.02) = 0.049% HN LYS+ 110 - HA VAL 13 25.26 +/- 7.36 2.366% * 0.5234% (0.61 0.02 0.02) = 0.030% Distance limit 4.37 A violated in 0 structures by 0.02 A, kept. Peak 367 (7.80, 4.16, 62.61 ppm): 20 chemical-shift based assignments, quality = 0.291, support = 3.95, residual support = 25.7: O HN VAL 87 - HA VAL 87 2.72 +/- 0.26 81.502% * 87.1040% (0.29 10.0 3.97 25.89) = 99.082% kept HN THR 46 - HB3 SER 49 7.99 +/- 1.58 6.046% * 10.6768% (0.46 1.0 1.55 0.64) = 0.901% kept HN LYS+ 55 - HB3 SER 49 11.98 +/- 1.83 1.542% * 0.1003% (0.33 1.0 0.02 0.02) = 0.002% HN ALA 93 - HA VAL 87 12.16 +/- 2.82 1.667% * 0.0927% (0.31 1.0 0.02 0.02) = 0.002% HN ALA 93 - HA VAL 73 17.26 +/- 7.03 2.205% * 0.0654% (0.22 1.0 0.02 0.02) = 0.002% HN THR 46 - HA VAL 105 19.84 +/- 4.93 0.404% * 0.2435% (0.81 1.0 0.02 0.02) = 0.001% HN LYS+ 55 - HA VAL 105 20.96 +/- 5.41 0.551% * 0.1768% (0.59 1.0 0.02 0.02) = 0.001% HN ALA 93 - HA LYS+ 110 21.83 +/- 6.20 0.727% * 0.1183% (0.39 1.0 0.02 0.02) = 0.001% HN THR 46 - HA LYS+ 110 18.03 +/- 5.04 0.730% * 0.1070% (0.36 1.0 0.02 0.02) = 0.001% HN THR 46 - HA VAL 87 18.24 +/- 5.85 0.727% * 0.0839% (0.28 1.0 0.02 0.02) = 0.001% HN VAL 87 - HA LYS+ 110 22.60 +/- 5.73 0.447% * 0.1111% (0.37 1.0 0.02 0.02) = 0.001% HN VAL 87 - HA VAL 73 16.61 +/- 4.18 0.761% * 0.0614% (0.20 1.0 0.02 0.02) = 0.001% HN VAL 87 - HA VAL 105 26.89 +/- 5.68 0.170% * 0.2529% (0.84 1.0 0.02 0.02) = 0.001% HN THR 46 - HA VAL 73 16.20 +/- 3.45 0.657% * 0.0592% (0.20 1.0 0.02 0.02) = 0.001% HN ALA 93 - HB3 SER 49 21.24 +/- 3.30 0.254% * 0.1526% (0.51 1.0 0.02 0.02) = 0.001% HN VAL 87 - HB3 SER 49 22.41 +/- 3.82 0.253% * 0.1434% (0.48 1.0 0.02 0.02) = 0.001% HN ALA 93 - HA VAL 105 26.58 +/- 4.69 0.134% * 0.2691% (0.90 1.0 0.02 0.02) = 0.001% HN LYS+ 55 - HA LYS+ 110 21.97 +/- 4.95 0.439% * 0.0777% (0.26 1.0 0.02 0.02) = 0.000% HN LYS+ 55 - HA VAL 87 23.70 +/- 6.28 0.403% * 0.0609% (0.20 1.0 0.02 0.02) = 0.000% HN LYS+ 55 - HA VAL 73 19.95 +/- 5.07 0.380% * 0.0430% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 368 (7.58, 0.70, 21.22 ppm): 5 chemical-shift based assignments, quality = 0.311, support = 0.02, residual support = 0.02: HD21 ASN 15 - QG2 THR 96 12.28 +/- 2.94 24.028% * 24.1806% (0.32 0.02 0.02) = 30.651% kept HN LYS+ 78 - QG2 THR 96 14.26 +/- 3.26 18.427% * 27.8762% (0.37 0.02 0.02) = 27.100% kept HN VAL 65 - QG2 THR 96 14.72 +/- 4.43 18.373% * 21.9282% (0.29 0.02 0.02) = 21.255% kept HD22 ASN 119 - QG2 THR 96 16.13 +/- 4.26 13.332% * 21.9282% (0.29 0.02 0.02) = 15.423% kept HN ASP- 25 - QG2 THR 96 12.23 +/- 2.34 25.840% * 4.0868% (0.05 0.02 0.02) = 5.571% kept Distance limit 4.22 A violated in 17 structures by 4.64 A, eliminated. Peak unassigned. Peak 372 (4.33, 0.92, 21.14 ppm): 6 chemical-shift based assignments, quality = 0.273, support = 0.02, residual support = 0.02: T HA ILE 29 - HG3 LYS+ 110 18.84 +/- 5.19 14.093% * 65.2513% (0.29 10.00 0.02 0.02) = 58.690% kept HA ALA 93 - QG2 VAL 87 11.21 +/- 2.48 36.548% * 7.2490% (0.32 1.00 0.02 0.02) = 16.909% kept T HA ILE 29 - QG2 VAL 105 15.47 +/- 3.81 17.454% * 10.8945% (0.05 10.00 0.02 0.02) = 12.136% kept HA ALA 93 - HG3 LYS+ 110 22.33 +/- 6.11 10.913% * 10.2905% (0.46 1.00 0.02 0.02) = 7.167% kept HA ILE 29 - QG2 VAL 87 16.23 +/- 3.07 15.222% * 4.5966% (0.20 1.00 0.02 0.02) = 4.466% kept HA ALA 93 - QG2 VAL 105 21.80 +/- 3.89 5.770% * 1.7181% (0.08 1.00 0.02 0.02) = 0.633% kept Distance limit 4.24 A violated in 20 structures by 5.35 A, eliminated. Peak unassigned. Peak 374 (4.17, 4.16, 62.60 ppm): 4 diagonal assignments: HA VAL 105 - HA VAL 105 (0.92) kept HB3 SER 49 - HB3 SER 49 (0.50) kept HA VAL 73 - HA VAL 73 (0.20) kept HA VAL 87 - HA VAL 87 (0.16) kept Peak 377 (4.01, 4.00, 62.58 ppm): 1 diagonal assignment: HA VAL 13 - HA VAL 13 (0.74) kept Peak 379 (4.01, 0.82, 21.27 ppm): 8 chemical-shift based assignments, quality = 0.19, support = 2.34, residual support = 13.8: O T HA VAL 13 - QG2 VAL 13 2.89 +/- 0.41 50.606% * 69.9702% (0.17 10.0 10.00 2.21 12.37) = 88.779% kept HB THR 95 - QG1 VAL 94 4.43 +/- 0.49 16.155% * 27.1125% (0.38 1.0 1.00 3.45 25.95) = 10.982% kept HA1 GLY 92 - QG1 VAL 94 7.14 +/- 0.99 5.396% * 0.7317% (0.10 1.0 1.00 0.34 0.02) = 0.099% T HA VAL 13 - QG1 VAL 94 10.31 +/- 2.37 2.112% * 1.8544% (0.44 1.0 10.00 0.02 0.02) = 0.098% HA THR 38 - QG1 VAL 94 10.27 +/- 3.17 6.361% * 0.1854% (0.44 1.0 1.00 0.02 0.02) = 0.030% HA1 GLY 92 - QG2 VAL 13 9.40 +/- 4.81 15.481% * 0.0165% (0.04 1.0 1.00 0.02 0.02) = 0.006% HB THR 95 - QG2 VAL 13 10.77 +/- 3.35 2.762% * 0.0592% (0.14 1.0 1.00 0.02 0.02) = 0.004% HA THR 38 - QG2 VAL 13 12.36 +/- 2.58 1.126% * 0.0700% (0.17 1.0 1.00 0.02 0.02) = 0.002% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 386 (3.45, 0.70, 21.19 ppm): 6 chemical-shift based assignments, quality = 0.175, support = 0.394, residual support = 0.02: T HA ILE 48 - QG2 THR 96 12.93 +/- 3.18 12.693% * 81.0863% (0.15 10.00 0.49 0.02) = 79.273% kept T HA VAL 40 - QG2 THR 96 11.32 +/- 4.33 22.773% * 7.2862% (0.32 10.00 0.02 0.02) = 12.780% kept T HA1 GLY 71 - QG2 THR 96 18.55 +/- 6.10 9.177% * 4.4588% (0.20 10.00 0.02 0.02) = 3.152% kept T HA VAL 62 - QG2 THR 96 15.67 +/- 3.53 5.399% * 5.8864% (0.26 10.00 0.02 0.02) = 2.448% kept HD3 PRO 31 - QG2 THR 96 8.01 +/- 2.37 34.687% * 0.5618% (0.25 1.00 0.02 0.02) = 1.501% kept HA VAL 80 - QG2 THR 96 13.28 +/- 4.12 15.271% * 0.7206% (0.32 1.00 0.02 0.02) = 0.847% kept Distance limit 4.35 A violated in 14 structures by 2.27 A, kept. Not enough quality. Peak unassigned. Peak 389 (2.13, 4.15, 62.59 ppm): 65 chemical-shift based assignments, quality = 0.645, support = 1.88, residual support = 7.83: O HB VAL 105 - HA VAL 105 2.60 +/- 0.29 24.758% * 37.0476% (0.81 10.0 1.00 1.74 2.74) = 68.201% kept O T HB VAL 87 - HA VAL 87 2.57 +/- 0.21 25.714% * 10.6554% (0.20 10.0 10.00 2.31 25.89) = 20.373% kept T HG2 GLU- 45 - HB3 SER 49 8.79 +/- 2.92 3.852% * 27.8136% (0.53 1.0 10.00 2.59 8.37) = 7.966% kept T HG2 GLU- 64 - HB3 SER 49 10.89 +/- 4.00 4.543% * 4.7691% (0.35 1.0 10.00 0.52 0.93) = 1.611% kept T HG3 GLU- 64 - HB3 SER 49 10.45 +/- 3.33 1.365% * 7.7749% (0.51 1.0 10.00 0.58 0.93) = 0.789% kept T HB3 GLU- 75 - HA VAL 73 7.00 +/- 1.07 1.925% * 3.4220% (0.13 1.0 10.00 0.98 0.02) = 0.490% kept T HB VAL 47 - HB3 SER 49 8.07 +/- 0.57 0.864% * 4.8063% (0.18 1.0 10.00 1.00 0.02) = 0.309% kept HG2 PRO 112 - HA VAL 73 10.36 +/- 5.15 2.653% * 0.4277% (0.14 1.0 1.00 1.12 0.63) = 0.084% HG2 PRO 112 - HB3 SER 49 14.62 +/- 5.80 6.468% * 0.1311% (0.48 1.0 1.00 0.10 0.02) = 0.063% HA1 GLY 58 - HB3 SER 49 8.36 +/- 2.38 2.607% * 0.1106% (0.13 1.0 1.00 0.33 0.02) = 0.021% T HB3 GLU- 75 - HB3 SER 49 16.10 +/- 3.38 1.089% * 0.2332% (0.44 1.0 10.00 0.02 0.02) = 0.019% T HB3 GLU- 75 - HA LYS+ 110 14.10 +/- 5.43 0.848% * 0.2534% (0.48 1.0 10.00 0.02 0.02) = 0.016% HG3 GLU- 64 - HA LYS+ 110 15.30 +/- 5.88 6.888% * 0.0293% (0.56 1.0 1.00 0.02 0.02) = 0.015% T HB3 PRO 35 - HA VAL 87 15.28 +/- 6.50 1.658% * 0.0697% (0.13 1.0 10.00 0.02 0.02) = 0.009% T HB3 GLU- 75 - HA VAL 105 18.09 +/- 5.47 0.203% * 0.3952% (0.75 1.0 10.00 0.02 0.02) = 0.006% HG2 PRO 112 - HA LYS+ 110 7.28 +/- 1.62 2.107% * 0.0275% (0.52 1.0 1.00 0.02 0.02) = 0.004% HB2 ASP- 28 - HB3 SER 49 13.04 +/- 3.80 1.344% * 0.0259% (0.49 1.0 1.00 0.02 0.02) = 0.003% HB2 ASP- 28 - HA LYS+ 110 18.68 +/- 6.42 1.018% * 0.0282% (0.53 1.0 1.00 0.02 0.02) = 0.002% HG2 GLU- 64 - HA LYS+ 110 15.45 +/- 5.94 1.338% * 0.0201% (0.38 1.0 1.00 0.02 0.02) = 0.002% T HB3 GLU- 75 - HA VAL 87 16.12 +/- 3.26 0.163% * 0.1369% (0.26 1.0 10.00 0.02 0.02) = 0.002% T HB3 PRO 35 - HB3 SER 49 19.90 +/- 3.46 0.185% * 0.1188% (0.23 1.0 10.00 0.02 0.02) = 0.002% HB VAL 105 - HA LYS+ 110 12.31 +/- 2.80 0.760% * 0.0274% (0.52 1.0 1.00 0.02 0.02) = 0.002% T HB VAL 87 - HA LYS+ 110 24.47 +/- 6.06 0.073% * 0.1973% (0.37 1.0 10.00 0.02 0.02) = 0.001% HG2 GLU- 45 - HA LYS+ 110 18.12 +/- 5.97 0.477% * 0.0302% (0.57 1.0 1.00 0.02 0.02) = 0.001% HB VAL 105 - HB3 SER 49 15.90 +/- 5.85 0.514% * 0.0252% (0.48 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 64 - HA VAL 105 16.53 +/- 5.59 0.201% * 0.0457% (0.87 1.0 1.00 0.02 0.02) = 0.001% T HB VAL 87 - HA VAL 105 28.65 +/- 5.50 0.030% * 0.3077% (0.58 1.0 10.00 0.02 0.02) = 0.001% HG2 PRO 112 - HA VAL 105 14.82 +/- 3.86 0.210% * 0.0428% (0.81 1.0 1.00 0.02 0.02) = 0.001% T HB3 PRO 35 - HA LYS+ 110 23.97 +/- 4.76 0.065% * 0.1291% (0.24 1.0 10.00 0.02 0.02) = 0.001% T HB VAL 87 - HB3 SER 49 23.66 +/- 4.02 0.046% * 0.1815% (0.34 1.0 10.00 0.02 0.02) = 0.001% HB2 ASP- 28 - HA VAL 105 18.91 +/- 5.27 0.186% * 0.0439% (0.83 1.0 1.00 0.02 0.02) = 0.001% T HB VAL 87 - HA VAL 73 18.54 +/- 4.16 0.123% * 0.0546% (0.10 1.0 10.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HA VAL 105 16.82 +/- 5.88 0.177% * 0.0313% (0.59 1.0 1.00 0.02 0.02) = 0.000% T HB3 PRO 35 - HA VAL 73 19.24 +/- 4.90 0.148% * 0.0357% (0.07 1.0 10.00 0.02 0.02) = 0.000% HB3 LEU 43 - HB3 SER 49 11.02 +/- 1.25 0.397% * 0.0115% (0.22 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 45 - HA VAL 105 20.24 +/- 5.10 0.091% * 0.0471% (0.89 1.0 1.00 0.02 0.02) = 0.000% T HB3 PRO 35 - HA VAL 105 28.84 +/- 3.29 0.020% * 0.2014% (0.38 1.0 10.00 0.02 0.02) = 0.000% HG2 GLU- 45 - HA VAL 87 19.13 +/- 5.90 0.181% * 0.0163% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 78 - HA VAL 105 22.39 +/- 7.51 0.111% * 0.0231% (0.44 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 78 - HB3 SER 49 20.01 +/- 5.40 0.176% * 0.0137% (0.26 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 78 - HA LYS+ 110 19.23 +/- 5.93 0.150% * 0.0148% (0.28 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 78 - HA VAL 73 11.65 +/- 2.29 0.541% * 0.0041% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 43 - HA VAL 87 15.50 +/- 4.74 0.328% * 0.0068% (0.13 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 64 - HA VAL 87 21.32 +/- 6.04 0.139% * 0.0158% (0.30 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 78 - HA VAL 87 15.92 +/- 3.34 0.241% * 0.0080% (0.15 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HA VAL 73 14.41 +/- 3.58 0.346% * 0.0056% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 64 - HA VAL 73 14.72 +/- 3.32 0.234% * 0.0081% (0.15 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HA VAL 87 21.37 +/- 6.19 0.169% * 0.0108% (0.21 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HA VAL 105 17.73 +/- 3.87 0.148% * 0.0114% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB VAL 47 - HA VAL 105 18.74 +/- 4.09 0.096% * 0.0162% (0.31 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 45 - HA VAL 73 16.59 +/- 3.77 0.184% * 0.0084% (0.16 1.0 1.00 0.02 0.11) = 0.000% HB VAL 105 - HA VAL 73 18.96 +/- 6.35 0.184% * 0.0076% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB VAL 47 - HA LYS+ 110 17.71 +/- 4.09 0.120% * 0.0104% (0.20 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HA VAL 87 20.45 +/- 3.88 0.081% * 0.0148% (0.28 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 43 - HA VAL 105 20.39 +/- 3.17 0.062% * 0.0196% (0.37 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 28 - HA VAL 87 20.76 +/- 4.40 0.076% * 0.0152% (0.29 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 43 - HA VAL 73 14.55 +/- 3.38 0.332% * 0.0035% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HA LYS+ 110 18.66 +/- 4.28 0.147% * 0.0073% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 43 - HA LYS+ 110 18.05 +/- 2.44 0.082% * 0.0125% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 28 - HA VAL 73 18.67 +/- 4.48 0.118% * 0.0078% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB VAL 47 - HA VAL 87 18.95 +/- 4.70 0.110% * 0.0056% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB VAL 105 - HA VAL 87 28.12 +/- 5.70 0.039% * 0.0148% (0.28 1.0 1.00 0.02 0.02) = 0.000% HB VAL 47 - HA VAL 73 16.37 +/- 3.48 0.202% * 0.0029% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HA VAL 73 16.73 +/- 5.00 0.229% * 0.0020% (0.04 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HA VAL 87 22.30 +/- 4.30 0.066% * 0.0039% (0.07 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 390 (2.04, 4.13, 62.49 ppm): 48 chemical-shift based assignments, quality = 0.765, support = 1.96, residual support = 26.1: O T HB3 LYS+ 110 - HA LYS+ 110 2.76 +/- 0.30 30.500% * 62.0232% (0.82 10.0 10.00 2.00 28.20) = 89.753% kept T HB2 GLU- 45 - HB3 SER 49 8.43 +/- 2.74 5.542% * 19.8748% (0.35 1.0 10.00 1.50 8.37) = 5.226% kept T HB3 GLU- 45 - HB3 SER 49 8.49 +/- 2.89 7.330% * 12.5378% (0.19 1.0 10.00 1.73 8.37) = 4.360% kept T HG3 GLU- 64 - HB3 SER 49 10.45 +/- 3.33 2.790% * 2.4642% (0.11 1.0 10.00 0.58 0.93) = 0.326% kept HB ILE 101 - HB3 SER 49 9.10 +/- 5.89 5.451% * 0.8018% (0.08 1.0 1.00 2.61 7.11) = 0.207% kept HG2 PRO 112 - HB3 SER 49 14.62 +/- 5.80 7.396% * 0.0966% (0.25 1.0 1.00 0.10 0.02) = 0.034% T HB3 GLU- 75 - HA LYS+ 110 14.10 +/- 5.43 0.842% * 0.5088% (0.67 1.0 10.00 0.02 0.02) = 0.020% T HB3 GLU- 75 - HB3 SER 49 16.10 +/- 3.38 1.960% * 0.1887% (0.25 1.0 10.00 0.02 0.02) = 0.018% HA1 GLY 58 - HB3 SER 49 8.36 +/- 2.38 3.170% * 0.0647% (0.05 1.0 1.00 0.33 0.02) = 0.010% HB VAL 62 - HA LYS+ 110 16.11 +/- 6.72 7.700% * 0.0229% (0.30 1.0 1.00 0.02 0.02) = 0.008% HG3 GLU- 64 - HA LYS+ 110 15.30 +/- 5.88 7.645% * 0.0231% (0.31 1.0 1.00 0.02 0.02) = 0.008% HG2 PRO 112 - HA LYS+ 110 7.28 +/- 1.62 2.381% * 0.0502% (0.67 1.0 1.00 0.02 0.02) = 0.006% T HB3 GLU- 75 - HA VAL 105 18.09 +/- 5.47 0.495% * 0.1395% (0.18 1.0 10.00 0.02 0.02) = 0.003% HB3 GLU- 10 - HA LYS+ 110 25.29 +/- 8.46 2.320% * 0.0279% (0.37 1.0 1.00 0.02 0.02) = 0.003% T HB3 LYS+ 110 - HB3 SER 49 17.97 +/- 5.26 0.272% * 0.2301% (0.31 1.0 10.00 0.02 0.02) = 0.003% HB2 GLU- 45 - HA LYS+ 110 18.22 +/- 6.08 0.544% * 0.0717% (0.95 1.0 1.00 0.02 0.02) = 0.002% T HB3 GLU- 54 - HB3 SER 49 13.85 +/- 1.93 0.262% * 0.1341% (0.18 1.0 10.00 0.02 0.02) = 0.002% HB3 PRO 31 - HA LYS+ 110 19.22 +/- 5.14 1.315% * 0.0229% (0.30 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 45 - HA LYS+ 110 17.96 +/- 6.28 0.627% * 0.0391% (0.52 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 116 - HA LYS+ 110 13.36 +/- 3.87 1.775% * 0.0115% (0.15 1.0 1.00 0.02 0.02) = 0.001% T HB3 GLU- 10 - HB3 SER 49 23.84 +/- 5.07 0.135% * 0.1034% (0.14 1.0 10.00 0.02 0.02) = 0.001% HG3 PRO 86 - HA LYS+ 110 22.66 +/- 4.73 0.165% * 0.0728% (0.96 1.0 1.00 0.02 0.02) = 0.001% T HB3 GLU- 107 - HB3 SER 49 17.48 +/- 6.58 0.242% * 0.0482% (0.06 1.0 10.00 0.02 0.02) = 0.001% T HB3 PRO 35 - HB3 SER 49 19.90 +/- 3.46 0.276% * 0.0419% (0.06 1.0 10.00 0.02 0.02) = 0.001% HB3 GLU- 107 - HA LYS+ 110 10.16 +/- 1.22 0.757% * 0.0130% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB ILE 101 - HA LYS+ 110 15.17 +/- 3.59 0.554% * 0.0165% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 110 - HA VAL 105 13.15 +/- 2.73 0.520% * 0.0170% (0.23 1.0 1.00 0.02 0.02) = 0.000% T HB3 PRO 35 - HA LYS+ 110 23.97 +/- 4.76 0.074% * 0.1129% (0.15 1.0 10.00 0.02 0.02) = 0.000% HB3 GLU- 107 - HA VAL 105 6.73 +/- 1.03 2.295% * 0.0036% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB VAL 62 - HB3 SER 49 10.16 +/- 2.26 0.739% * 0.0085% (0.11 1.0 1.00 0.02 0.81) = 0.000% HG2 PRO 112 - HA VAL 105 14.82 +/- 3.86 0.391% * 0.0138% (0.18 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 86 - HB3 SER 49 22.27 +/- 5.28 0.156% * 0.0270% (0.36 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 54 - HA LYS+ 110 23.33 +/- 5.87 0.111% * 0.0361% (0.48 1.0 1.00 0.02 0.02) = 0.000% HB ILE 101 - HA VAL 105 10.58 +/- 1.39 0.643% * 0.0045% (0.06 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 64 - HA VAL 105 16.53 +/- 5.59 0.457% * 0.0063% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 45 - HA VAL 105 20.00 +/- 5.56 0.133% * 0.0197% (0.26 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HA LYS+ 110 18.66 +/- 4.28 0.217% * 0.0106% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB VAL 62 - HA VAL 105 17.55 +/- 5.19 0.350% * 0.0063% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HB3 SER 49 15.18 +/- 2.63 0.248% * 0.0085% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 45 - HA VAL 105 19.83 +/- 5.41 0.153% * 0.0107% (0.14 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 86 - HA VAL 105 26.42 +/- 5.77 0.074% * 0.0200% (0.26 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - HB3 SER 49 19.43 +/- 6.23 0.307% * 0.0043% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 54 - HA VAL 105 22.21 +/- 6.06 0.112% * 0.0099% (0.13 1.0 1.00 0.02 0.02) = 0.000% T HB3 PRO 35 - HA VAL 105 28.84 +/- 3.29 0.029% * 0.0310% (0.04 1.0 10.00 0.02 0.02) = 0.000% HB3 PRO 31 - HA VAL 105 21.26 +/- 4.37 0.129% * 0.0063% (0.08 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HA VAL 105 17.73 +/- 3.87 0.225% * 0.0029% (0.04 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - HA VAL 105 20.60 +/- 4.54 0.154% * 0.0031% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 10 - HA VAL 105 30.73 +/- 6.24 0.036% * 0.0076% (0.10 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 391 (2.05, 0.91, 21.27 ppm): 64 chemical-shift based assignments, quality = 0.558, support = 2.0, residual support = 22.9: O T HB3 LYS+ 110 - HG3 LYS+ 110 2.55 +/- 0.20 29.389% * 40.8127% (0.52 10.0 10.00 1.93 28.20) = 76.853% kept T HG3 PRO 86 - QG2 VAL 87 5.33 +/- 1.22 6.583% * 54.2721% (0.69 1.0 10.00 2.23 5.43) = 22.891% kept T HG3 PRO 86 - QG2 VAL 80 9.00 +/- 3.23 6.572% * 0.2038% (0.26 1.0 10.00 0.02 0.02) = 0.086% T HG2 PRO 112 - HG3 LYS+ 110 8.63 +/- 1.88 1.362% * 0.3462% (0.44 1.0 10.00 0.02 0.02) = 0.030% T HB3 PRO 35 - QG2 VAL 87 12.31 +/- 5.32 2.292% * 0.0868% (0.11 1.0 10.00 0.02 0.02) = 0.013% T HB3 LYS+ 110 - QG2 VAL 87 20.01 +/- 5.30 0.410% * 0.4503% (0.57 1.0 10.00 0.02 0.02) = 0.012% T HB3 GLU- 75 - QG2 VAL 80 8.97 +/- 2.07 1.213% * 0.1469% (0.19 1.0 10.00 0.02 0.02) = 0.011% T HB3 LYS+ 110 - QG2 VAL 105 10.67 +/- 2.73 0.929% * 0.1917% (0.24 1.0 10.00 0.02 0.02) = 0.011% T HB3 GLU- 75 - QG2 VAL 87 13.20 +/- 3.37 0.312% * 0.3911% (0.50 1.0 10.00 0.02 0.02) = 0.008% T HG2 PRO 112 - QG2 VAL 105 12.18 +/- 3.50 0.731% * 0.1626% (0.21 1.0 10.00 0.02 0.02) = 0.008% HB VAL 62 - HG3 LYS+ 110 17.23 +/- 7.34 6.344% * 0.0174% (0.22 1.0 1.00 0.02 0.02) = 0.007% T HB3 GLU- 75 - QG2 VAL 105 15.13 +/- 4.80 0.633% * 0.1665% (0.21 1.0 10.00 0.02 0.02) = 0.007% T HB3 GLU- 75 - HG3 LYS+ 110 15.36 +/- 4.98 0.288% * 0.3545% (0.45 1.0 10.00 0.02 0.02) = 0.007% T HG2 PRO 112 - QG2 VAL 87 16.89 +/- 3.98 0.228% * 0.3820% (0.49 1.0 10.00 0.02 0.02) = 0.006% T HG2 PRO 116 - HG3 LYS+ 110 14.21 +/- 4.67 1.222% * 0.0690% (0.09 1.0 10.00 0.02 0.02) = 0.005% T HG3 PRO 86 - HG3 LYS+ 110 23.43 +/- 4.88 0.144% * 0.4919% (0.63 1.0 10.00 0.02 0.02) = 0.005% T HG2 PRO 116 - QG2 VAL 80 14.99 +/- 4.56 1.865% * 0.0286% (0.04 1.0 10.00 0.02 0.02) = 0.003% T HG2 PRO 112 - QG2 VAL 80 12.94 +/- 2.59 0.344% * 0.1435% (0.18 1.0 10.00 0.02 0.02) = 0.003% HG3 GLU- 64 - HG3 LYS+ 110 16.67 +/- 6.37 2.486% * 0.0162% (0.21 1.0 1.00 0.02 0.02) = 0.003% T HG2 PRO 116 - QG2 VAL 87 17.62 +/- 5.55 0.458% * 0.0761% (0.10 1.0 10.00 0.02 0.02) = 0.002% HB3 GLU- 107 - QG2 VAL 105 5.39 +/- 1.80 8.368% * 0.0037% (0.05 1.0 1.00 0.02 0.02) = 0.002% HB2 GLU- 45 - HG3 LYS+ 110 19.31 +/- 6.88 0.599% * 0.0500% (0.64 1.0 1.00 0.02 0.02) = 0.002% T HB VAL 62 - QG2 VAL 105 14.56 +/- 3.32 0.330% * 0.0816% (0.10 1.0 10.00 0.02 0.02) = 0.002% HB3 GLU- 10 - QG2 VAL 87 15.05 +/- 6.25 1.310% * 0.0192% (0.24 1.0 1.00 0.02 0.02) = 0.002% HB2 GLU- 45 - QG2 VAL 80 12.02 +/- 4.91 1.197% * 0.0207% (0.26 1.0 1.00 0.02 0.35) = 0.002% HB3 GLU- 10 - HG3 LYS+ 110 25.75 +/- 8.89 1.362% * 0.0174% (0.22 1.0 1.00 0.02 0.02) = 0.002% T HB3 LYS+ 110 - QG2 VAL 80 17.05 +/- 3.10 0.135% * 0.1691% (0.22 1.0 10.00 0.02 0.02) = 0.001% HB3 GLU- 45 - QG2 VAL 80 12.00 +/- 5.33 2.141% * 0.0103% (0.13 1.0 1.00 0.02 0.35) = 0.001% HB2 GLU- 45 - QG2 VAL 105 16.44 +/- 4.32 0.913% * 0.0235% (0.30 1.0 1.00 0.02 0.02) = 0.001% T HG3 PRO 86 - QG2 VAL 105 21.65 +/- 5.25 0.092% * 0.2310% (0.29 1.0 10.00 0.02 0.02) = 0.001% T HB3 PRO 35 - QG2 VAL 80 14.08 +/- 4.87 0.571% * 0.0326% (0.04 1.0 10.00 0.02 0.02) = 0.001% HB3 PRO 31 - QG2 VAL 80 13.59 +/- 4.26 3.030% * 0.0059% (0.07 1.0 1.00 0.02 0.02) = 0.001% HB ILE 101 - QG2 VAL 80 14.14 +/- 4.45 2.784% * 0.0053% (0.07 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 64 - QG2 VAL 80 12.88 +/- 5.53 2.143% * 0.0067% (0.09 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 45 - HG3 LYS+ 110 19.12 +/- 6.93 0.542% * 0.0248% (0.32 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 45 - QG2 VAL 87 15.96 +/- 4.33 0.243% * 0.0551% (0.70 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 31 - HG3 LYS+ 110 20.02 +/- 5.19 0.874% * 0.0142% (0.18 1.0 1.00 0.02 0.02) = 0.001% HB VAL 62 - QG2 VAL 87 18.53 +/- 4.34 0.567% * 0.0192% (0.24 1.0 1.00 0.02 0.02) = 0.001% HB VAL 62 - QG2 VAL 80 13.42 +/- 5.57 1.181% * 0.0072% (0.09 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 107 - HG3 LYS+ 110 10.36 +/- 2.40 0.990% * 0.0079% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 45 - QG2 VAL 105 16.25 +/- 4.21 0.659% * 0.0117% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 54 - QG2 VAL 80 15.34 +/- 6.61 0.735% * 0.0095% (0.12 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 64 - QG2 VAL 87 17.83 +/- 5.03 0.337% * 0.0179% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB ILE 101 - QG2 VAL 105 9.14 +/- 1.96 0.997% * 0.0060% (0.08 1.0 1.00 0.02 0.02) = 0.000% T HG2 PRO 116 - QG2 VAL 105 17.20 +/- 4.16 0.171% * 0.0324% (0.04 1.0 10.00 0.02 0.02) = 0.000% HB3 GLU- 45 - QG2 VAL 87 16.06 +/- 4.10 0.196% * 0.0274% (0.35 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 54 - QG2 VAL 87 19.92 +/- 6.16 0.185% * 0.0252% (0.32 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - QG2 VAL 87 15.37 +/- 4.04 0.293% * 0.0156% (0.20 1.0 1.00 0.02 0.02) = 0.000% T HB3 PRO 35 - HG3 LYS+ 110 24.72 +/- 4.62 0.054% * 0.0786% (0.10 1.0 10.00 0.02 0.02) = 0.000% HG3 GLU- 64 - QG2 VAL 105 13.50 +/- 4.26 0.527% * 0.0076% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 54 - QG2 VAL 105 18.47 +/- 5.30 0.310% * 0.0107% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB ILE 101 - HG3 LYS+ 110 16.25 +/- 3.82 0.222% * 0.0127% (0.16 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - QG2 VAL 80 13.23 +/- 5.71 0.633% * 0.0030% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - QG2 VAL 105 17.77 +/- 4.17 0.261% * 0.0067% (0.08 1.0 1.00 0.02 0.02) = 0.000% T HB3 PRO 35 - QG2 VAL 105 23.82 +/- 3.41 0.043% * 0.0369% (0.05 1.0 10.00 0.02 0.02) = 0.000% HB3 GLU- 10 - QG2 VAL 80 17.16 +/- 4.61 0.212% * 0.0072% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 54 - HG3 LYS+ 110 24.46 +/- 5.97 0.064% * 0.0229% (0.29 1.0 1.00 0.02 0.02) = 0.000% HB ILE 101 - QG2 VAL 87 18.56 +/- 3.39 0.101% * 0.0140% (0.18 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - QG2 VAL 105 14.74 +/- 3.83 0.351% * 0.0034% (0.04 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - QG2 VAL 87 18.57 +/- 2.93 0.110% * 0.0081% (0.10 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HG3 LYS+ 110 19.68 +/- 4.71 0.107% * 0.0073% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 107 - QG2 VAL 87 22.74 +/- 4.79 0.066% * 0.0087% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 107 - QG2 VAL 80 19.05 +/- 4.29 0.149% * 0.0033% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 10 - QG2 VAL 105 25.51 +/- 5.10 0.041% * 0.0082% (0.10 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 392 (2.02, 0.70, 21.32 ppm): 32 chemical-shift based assignments, quality = 0.311, support = 2.49, residual support = 10.6: HB2 GLU- 18 - QG2 VAL 94 4.38 +/- 2.35 22.030% * 17.6415% (0.17 1.00 5.78 29.50) = 34.887% kept T HB3 PRO 31 - QG2 THR 96 6.79 +/- 2.93 10.345% * 37.0817% (0.63 10.00 0.33 0.02) = 34.436% kept T HB3 GLU- 75 - QG2 VAL 94 11.33 +/- 5.68 12.888% * 19.2726% (0.07 10.00 1.50 1.50) = 22.297% kept T HB3 PRO 31 - QG2 VAL 94 8.48 +/- 3.41 5.614% * 10.7873% (0.17 10.00 0.35 0.02) = 5.436% kept HB2 GLU- 18 - QG2 THR 96 7.87 +/- 2.46 7.300% * 1.8783% (0.63 1.00 0.17 0.02) = 1.231% kept T HB3 GLU- 75 - QG2 THR 96 12.25 +/- 3.42 0.811% * 9.1303% (0.26 10.00 0.19 0.02) = 0.664% kept HB3 MET 118 - QG2 VAL 94 15.05 +/- 6.99 5.219% * 1.2922% (0.15 1.00 0.47 0.02) = 0.605% kept HB3 GLU- 10 - QG2 VAL 94 10.42 +/- 4.39 8.677% * 0.2299% (0.16 1.00 0.08 0.02) = 0.179% kept HG2 PRO 116 - QG2 THR 96 16.44 +/- 5.71 3.745% * 0.2429% (0.68 1.00 0.02 0.02) = 0.082% HG2 PRO 116 - QG2 VAL 94 14.65 +/- 6.90 4.981% * 0.0661% (0.18 1.00 0.02 0.02) = 0.030% HG2 PRO 86 - QG2 THR 96 15.09 +/- 4.01 1.118% * 0.1856% (0.52 1.00 0.02 0.02) = 0.019% HB3 GLU- 10 - QG2 THR 96 14.19 +/- 4.19 0.964% * 0.2107% (0.59 1.00 0.02 0.02) = 0.018% HB3 GLU- 45 - QG2 THR 96 13.95 +/- 2.93 0.774% * 0.1764% (0.49 1.00 0.02 0.02) = 0.012% HB2 HIS+ 14 - QG2 THR 96 13.47 +/- 2.64 0.662% * 0.2029% (0.57 1.00 0.02 0.02) = 0.012% HB2 HIS+ 14 - QG2 VAL 94 9.83 +/- 2.46 2.317% * 0.0552% (0.15 1.00 0.02 0.02) = 0.011% HB3 GLU- 107 - QG2 THR 96 17.66 +/- 5.62 0.427% * 0.2424% (0.68 1.00 0.02 0.02) = 0.009% HG3 PRO 112 - QG2 VAL 94 13.77 +/- 5.47 1.605% * 0.0593% (0.17 1.00 0.02 0.02) = 0.009% HG3 PRO 112 - QG2 THR 96 14.36 +/- 4.04 0.427% * 0.2178% (0.61 1.00 0.02 0.02) = 0.008% HB3 MET 118 - QG2 THR 96 16.99 +/- 5.45 0.385% * 0.2029% (0.57 1.00 0.02 0.02) = 0.007% HB3 GLU- 54 - QG2 THR 96 17.00 +/- 3.25 0.390% * 0.1856% (0.52 1.00 0.02 0.02) = 0.007% HB3 LYS+ 110 - QG2 THR 96 16.65 +/- 5.25 0.648% * 0.0999% (0.28 1.00 0.02 0.02) = 0.006% HG2 PRO 112 - QG2 VAL 94 13.74 +/- 5.48 1.597% * 0.0389% (0.11 1.00 0.02 0.02) = 0.006% HG3 PRO 86 - QG2 THR 96 15.08 +/- 4.10 1.129% * 0.0541% (0.15 1.00 0.02 0.02) = 0.005% HG2 PRO 86 - QG2 VAL 94 12.83 +/- 3.42 1.103% * 0.0505% (0.14 1.00 0.02 0.02) = 0.005% HB3 GLU- 45 - QG2 VAL 94 13.87 +/- 2.84 1.131% * 0.0480% (0.13 1.00 0.02 0.02) = 0.005% HG2 PRO 112 - QG2 THR 96 14.44 +/- 3.72 0.372% * 0.1429% (0.40 1.00 0.02 0.02) = 0.005% HB3 LYS+ 110 - QG2 VAL 94 16.80 +/- 5.39 1.139% * 0.0272% (0.08 1.00 0.02 0.02) = 0.003% HB3 GLU- 54 - QG2 VAL 94 18.75 +/- 3.76 0.420% * 0.0505% (0.14 1.00 0.02 0.02) = 0.002% HG3 PRO 86 - QG2 VAL 94 12.93 +/- 3.44 0.959% * 0.0147% (0.04 1.00 0.02 0.02) = 0.001% HB3 GLU- 107 - QG2 VAL 94 19.73 +/- 5.04 0.211% * 0.0660% (0.18 1.00 0.02 0.02) = 0.001% HG3 GLU- 64 - QG2 THR 96 15.81 +/- 4.32 0.381% * 0.0359% (0.10 1.00 0.02 0.02) = 0.001% HG3 GLU- 64 - QG2 VAL 94 16.36 +/- 3.16 0.231% * 0.0098% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.02 A, kept. Peak 393 (1.98, 4.18, 62.64 ppm): 52 chemical-shift based assignments, quality = 0.333, support = 2.79, residual support = 28.9: O HB VAL 73 - HA VAL 73 2.64 +/- 0.27 41.570% * 71.7501% (0.33 10.0 1.00 2.84 29.65) = 96.713% kept HG3 PRO 104 - HA VAL 105 5.67 +/- 0.43 4.485% * 12.8443% (0.62 1.0 1.00 1.90 12.26) = 1.868% kept T HB3 GLU- 75 - HA VAL 73 7.00 +/- 1.07 2.901% * 7.2318% (0.07 1.0 10.00 0.98 0.02) = 0.680% kept HG2 PRO 112 - HA VAL 73 10.36 +/- 5.15 4.772% * 2.7182% (0.22 1.0 1.00 1.12 0.63) = 0.421% kept HG2 PRO 86 - HA VAL 87 5.59 +/- 0.76 5.308% * 1.0881% (0.07 1.0 1.00 1.36 5.43) = 0.187% kept HG2 PRO 112 - HB3 SER 49 14.62 +/- 5.80 5.921% * 0.3022% (0.27 1.0 1.00 0.10 0.02) = 0.058% HB2 LYS+ 108 - HA VAL 105 9.20 +/- 1.83 1.649% * 0.1657% (0.76 1.0 1.00 0.02 0.02) = 0.009% T HB3 MET 118 - HA VAL 87 20.55 +/- 7.39 1.845% * 0.1303% (0.06 1.0 10.00 0.02 0.02) = 0.008% T HB3 GLU- 75 - HB3 SER 49 16.10 +/- 3.38 1.202% * 0.1787% (0.08 1.0 10.00 0.02 0.02) = 0.007% HG3 PRO 112 - HB3 SER 49 14.71 +/- 5.87 7.851% * 0.0265% (0.12 1.0 1.00 0.02 0.02) = 0.007% T HB VAL 73 - HB3 SER 49 17.72 +/- 4.23 0.221% * 0.8651% (0.40 1.0 10.00 0.02 0.02) = 0.006% T HB3 MET 118 - HB3 SER 49 20.92 +/- 6.20 0.468% * 0.3312% (0.15 1.0 10.00 0.02 0.02) = 0.005% T HB3 GLU- 75 - HA VAL 105 18.09 +/- 5.47 0.533% * 0.2537% (0.12 1.0 10.00 0.02 0.02) = 0.004% HB3 GLU- 109 - HA VAL 105 11.27 +/- 2.80 2.277% * 0.0522% (0.24 1.0 1.00 0.02 0.02) = 0.004% HG3 PRO 104 - HB3 SER 49 13.39 +/- 6.38 1.168% * 0.0954% (0.44 1.0 1.00 0.02 0.02) = 0.004% HG3 PRO 112 - HA VAL 73 11.17 +/- 5.09 2.763% * 0.0220% (0.10 1.0 1.00 0.02 0.63) = 0.002% HB2 LYS+ 108 - HA VAL 73 17.15 +/- 5.87 0.583% * 0.0969% (0.45 1.0 1.00 0.02 0.02) = 0.002% HB3 GLU- 109 - HA VAL 73 16.52 +/- 6.58 1.460% * 0.0305% (0.14 1.0 1.00 0.02 0.02) = 0.001% T HB2 GLU- 18 - HB3 SER 49 17.22 +/- 2.69 0.177% * 0.2358% (0.11 1.0 10.00 0.02 0.02) = 0.001% HB VAL 13 - HA VAL 87 17.06 +/- 7.56 3.941% * 0.0104% (0.05 1.0 1.00 0.02 0.02) = 0.001% HB VAL 73 - HA VAL 105 19.35 +/- 6.39 0.316% * 0.1228% (0.57 1.0 1.00 0.02 0.02) = 0.001% T HB2 HIS+ 14 - HB3 SER 49 23.35 +/- 4.74 0.103% * 0.3312% (0.15 1.0 10.00 0.02 0.02) = 0.001% HG2 PRO 112 - HA VAL 105 14.82 +/- 3.86 0.413% * 0.0827% (0.38 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 108 - HB3 SER 49 17.53 +/- 5.03 0.277% * 0.1168% (0.54 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 86 - HA VAL 73 16.69 +/- 3.73 0.712% * 0.0337% (0.16 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 112 - HA VAL 105 14.95 +/- 3.70 0.558% * 0.0376% (0.17 1.0 1.00 0.02 0.02) = 0.001% T HB3 GLU- 75 - HA VAL 87 16.12 +/- 3.26 0.256% * 0.0703% (0.03 1.0 10.00 0.02 0.02) = 0.001% HG3 PRO 104 - HA VAL 73 19.32 +/- 4.71 0.205% * 0.0791% (0.36 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 109 - HB3 SER 49 17.31 +/- 5.31 0.387% * 0.0368% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HA VAL 87 18.12 +/- 4.90 0.418% * 0.0340% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 118 - HA VAL 73 13.02 +/- 2.00 0.505% * 0.0275% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB VAL 13 - HA VAL 73 20.62 +/- 7.33 0.462% * 0.0220% (0.10 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 116 - HA VAL 73 14.40 +/- 3.23 0.494% * 0.0196% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 18 - HA VAL 73 17.19 +/- 5.23 0.407% * 0.0196% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB2 HIS+ 14 - HA VAL 73 20.25 +/- 6.37 0.255% * 0.0275% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB2 HIS+ 14 - HA VAL 87 17.73 +/- 6.06 0.515% * 0.0130% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 118 - HA VAL 105 23.07 +/- 5.59 0.142% * 0.0470% (0.22 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 86 - HB3 SER 49 22.16 +/- 5.49 0.161% * 0.0406% (0.19 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 116 - HA VAL 105 20.16 +/- 4.27 0.171% * 0.0335% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 18 - HA VAL 87 15.21 +/- 4.92 0.580% * 0.0093% (0.04 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 116 - HB3 SER 49 19.41 +/- 6.04 0.217% * 0.0236% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 86 - HA VAL 105 26.43 +/- 5.59 0.084% * 0.0577% (0.27 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 116 - HA VAL 87 21.80 +/- 5.87 0.430% * 0.0093% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA VAL 87 25.51 +/- 5.65 0.085% * 0.0459% (0.21 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HA VAL 87 20.45 +/- 3.88 0.156% * 0.0229% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 18 - HA VAL 105 23.93 +/- 3.77 0.084% * 0.0335% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB VAL 13 - HB3 SER 49 24.23 +/- 4.66 0.085% * 0.0265% (0.12 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA VAL 87 27.56 +/- 4.10 0.053% * 0.0375% (0.17 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 112 - HA VAL 87 20.66 +/- 4.05 0.183% * 0.0104% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB2 HIS+ 14 - HA VAL 105 29.62 +/- 5.24 0.039% * 0.0470% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 109 - HA VAL 87 24.71 +/- 5.90 0.115% * 0.0145% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB VAL 13 - HA VAL 105 30.39 +/- 5.00 0.036% * 0.0376% (0.17 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 394 (1.97, 4.00, 62.56 ppm): 9 chemical-shift based assignments, quality = 0.491, support = 2.31, residual support = 12.4: O T HB VAL 13 - HA VAL 13 2.49 +/- 0.20 94.623% * 97.9039% (0.49 10.0 10.00 2.31 12.37) = 99.993% kept T HB2 LYS+ 108 - HA VAL 13 27.08 +/- 6.62 0.194% * 1.0442% (0.52 1.0 10.00 0.02 0.02) = 0.002% HG3 PRO 31 - HA VAL 13 16.20 +/- 4.07 2.078% * 0.0449% (0.23 1.0 1.00 0.02 0.02) = 0.001% T HB3 LYS+ 55 - HA VAL 13 25.87 +/- 4.77 0.221% * 0.4025% (0.20 1.0 10.00 0.02 0.02) = 0.001% HB VAL 73 - HA VAL 13 20.70 +/- 7.54 0.541% * 0.1611% (0.81 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 116 - HA VAL 13 21.55 +/- 9.47 0.939% * 0.0914% (0.46 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 112 - HA VAL 13 21.58 +/- 7.04 0.980% * 0.0738% (0.37 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 109 - HA VAL 13 25.90 +/- 7.75 0.354% * 0.1172% (0.59 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA VAL 13 30.08 +/- 3.71 0.069% * 0.1611% (0.81 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 396 (1.64, 4.15, 62.61 ppm): 50 chemical-shift based assignments, quality = 0.15, support = 3.54, residual support = 23.6: O HG2 LYS+ 110 - HA LYS+ 110 2.88 +/- 0.55 30.536% * 47.8156% (0.10 10.0 3.97 28.20) = 77.416% kept HG12 ILE 101 - HB3 SER 49 8.47 +/- 5.94 13.408% * 20.4058% (0.43 1.0 1.91 7.11) = 14.507% kept HB ILE 68 - HA VAL 73 5.08 +/- 1.09 7.869% * 10.8387% (0.13 1.0 3.27 14.22) = 4.522% kept HB ILE 100 - HB3 SER 49 9.88 +/- 5.29 9.315% * 4.7885% (0.11 1.0 1.73 2.57) = 2.365% kept HB ILE 68 - HA VAL 105 18.47 +/- 8.10 1.511% * 7.7957% (0.65 1.0 0.49 0.02) = 0.625% kept HB3 LYS+ 66 - HA VAL 73 7.70 +/- 2.53 4.992% * 0.7780% (0.04 1.0 0.77 0.02) = 0.206% kept HG LEU 23 - HB3 SER 49 8.79 +/- 3.23 8.651% * 0.2333% (0.47 1.0 0.02 0.02) = 0.107% kept HB3 LYS+ 66 - HB3 SER 49 12.77 +/- 4.55 1.064% * 1.3456% (0.13 1.0 0.43 0.02) = 0.076% HB VAL 122 - HA LYS+ 110 11.60 +/- 6.21 4.723% * 0.1983% (0.40 1.0 0.02 0.02) = 0.050% HG12 ILE 101 - HA VAL 105 11.32 +/- 1.62 0.642% * 0.3377% (0.68 1.0 0.02 0.02) = 0.011% HB3 ARG+ 22 - HB3 SER 49 12.29 +/- 3.82 0.938% * 0.2029% (0.41 1.0 0.02 0.02) = 0.010% HB3 ARG+ 22 - HA VAL 105 18.14 +/- 5.40 0.533% * 0.3208% (0.65 1.0 0.02 0.02) = 0.009% HB VAL 122 - HB3 SER 49 17.56 +/- 4.65 0.781% * 0.2029% (0.41 1.0 0.02 0.02) = 0.008% HB VAL 122 - HA VAL 73 8.11 +/- 2.27 2.370% * 0.0663% (0.13 1.0 0.02 0.51) = 0.008% HB3 ARG+ 22 - HA LYS+ 110 18.83 +/- 5.76 0.560% * 0.1983% (0.40 1.0 0.02 0.02) = 0.006% HB ILE 68 - HA LYS+ 110 16.14 +/- 6.29 0.552% * 0.1983% (0.40 1.0 0.02 0.02) = 0.006% HG12 ILE 101 - HA LYS+ 110 15.51 +/- 3.50 0.517% * 0.2087% (0.42 1.0 0.02 0.02) = 0.006% HG LEU 43 - HB3 SER 49 11.89 +/- 1.32 0.487% * 0.2029% (0.41 1.0 0.02 0.02) = 0.005% HB VAL 122 - HA VAL 105 17.98 +/- 5.57 0.303% * 0.3208% (0.65 1.0 0.02 0.02) = 0.005% HG LEU 23 - HA VAL 105 16.88 +/- 4.05 0.244% * 0.3690% (0.74 1.0 0.02 0.02) = 0.005% HG LEU 43 - HA VAL 87 15.35 +/- 4.75 0.671% * 0.1303% (0.26 1.0 0.02 0.02) = 0.005% HB ILE 68 - HB3 SER 49 17.27 +/- 4.99 0.311% * 0.2029% (0.41 1.0 0.02 0.02) = 0.003% HG2 LYS+ 110 - HA VAL 105 13.38 +/- 3.04 0.810% * 0.0774% (0.16 1.0 0.02 0.02) = 0.003% HG LEU 23 - HA LYS+ 110 18.67 +/- 4.54 0.215% * 0.2281% (0.46 1.0 0.02 0.02) = 0.003% HG12 ILE 101 - HA VAL 73 16.38 +/- 5.50 0.595% * 0.0698% (0.14 1.0 0.02 0.02) = 0.002% HB ILE 100 - HA LYS+ 110 17.12 +/- 5.39 0.744% * 0.0540% (0.11 1.0 0.02 0.02) = 0.002% HB3 LYS+ 66 - HA VAL 105 17.11 +/- 5.54 0.408% * 0.0984% (0.20 1.0 0.02 0.02) = 0.002% HB3 LYS+ 66 - HA LYS+ 110 14.60 +/- 4.39 0.647% * 0.0608% (0.12 1.0 0.02 0.02) = 0.002% HG3 LYS+ 78 - HA LYS+ 110 19.51 +/- 5.73 0.301% * 0.1224% (0.25 1.0 0.02 0.02) = 0.002% HB ILE 100 - HA VAL 105 13.37 +/- 2.26 0.403% * 0.0874% (0.18 1.0 0.02 0.02) = 0.002% HG3 LYS+ 78 - HA VAL 73 11.80 +/- 1.90 0.836% * 0.0409% (0.08 1.0 0.02 0.02) = 0.002% HG LEU 43 - HA VAL 73 15.13 +/- 3.11 0.497% * 0.0663% (0.13 1.0 0.02 0.02) = 0.002% HG3 LYS+ 78 - HA VAL 105 22.87 +/- 6.66 0.160% * 0.1981% (0.40 1.0 0.02 0.02) = 0.002% HB VAL 122 - HA VAL 87 18.81 +/- 4.63 0.225% * 0.1303% (0.26 1.0 0.02 0.02) = 0.002% HG LEU 43 - HA VAL 105 21.30 +/- 3.21 0.089% * 0.3208% (0.65 1.0 0.02 0.02) = 0.002% HG LEU 43 - HA LYS+ 110 18.66 +/- 2.82 0.143% * 0.1983% (0.40 1.0 0.02 0.02) = 0.002% HG3 LYS+ 78 - HB3 SER 49 20.10 +/- 4.83 0.223% * 0.1252% (0.25 1.0 0.02 0.02) = 0.001% HB ILE 68 - HA VAL 87 19.35 +/- 4.21 0.159% * 0.1303% (0.26 1.0 0.02 0.02) = 0.001% HG3 LYS+ 78 - HA VAL 87 15.21 +/- 2.44 0.252% * 0.0805% (0.16 1.0 0.02 0.02) = 0.001% HG12 ILE 101 - HA VAL 87 22.18 +/- 4.17 0.126% * 0.1372% (0.28 1.0 0.02 0.02) = 0.001% HG LEU 23 - HA VAL 73 17.55 +/- 4.21 0.215% * 0.0763% (0.15 1.0 0.02 0.02) = 0.001% HG LEU 23 - HA VAL 87 21.85 +/- 3.94 0.104% * 0.1499% (0.30 1.0 0.02 0.02) = 0.001% HB3 ARG+ 22 - HA VAL 87 21.10 +/- 3.71 0.116% * 0.1303% (0.26 1.0 0.02 0.02) = 0.001% HB3 ARG+ 22 - HA VAL 73 18.33 +/- 3.93 0.225% * 0.0663% (0.13 1.0 0.02 0.02) = 0.001% HG2 LYS+ 110 - HB3 SER 49 18.22 +/- 5.42 0.291% * 0.0489% (0.10 1.0 0.02 0.02) = 0.001% HG2 LYS+ 110 - HA VAL 73 16.22 +/- 6.08 0.536% * 0.0160% (0.03 1.0 0.02 0.02) = 0.000% HB3 LYS+ 66 - HA VAL 87 18.08 +/- 3.37 0.170% * 0.0400% (0.08 1.0 0.02 0.02) = 0.000% HG2 LYS+ 110 - HA VAL 87 24.61 +/- 6.09 0.192% * 0.0314% (0.06 1.0 0.02 0.02) = 0.000% HB ILE 100 - HA VAL 73 17.90 +/- 4.77 0.274% * 0.0181% (0.04 1.0 0.02 0.02) = 0.000% HB ILE 100 - HA VAL 87 23.27 +/- 3.83 0.068% * 0.0355% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 409 (0.92, 4.16, 62.64 ppm): 75 chemical-shift based assignments, quality = 0.593, support = 2.36, residual support = 9.21: O QG1 VAL 105 - HA VAL 105 2.43 +/- 0.27 15.319% * 29.7100% (0.68 10.0 1.83 2.74) = 39.873% kept O QG2 VAL 105 - HA VAL 105 2.91 +/- 0.37 10.039% * 35.7758% (0.75 10.0 2.62 2.74) = 31.466% kept O HG3 LYS+ 110 - HA LYS+ 110 2.84 +/- 0.43 10.771% * 16.5801% (0.36 10.0 1.93 28.20) = 15.646% kept O QG2 VAL 73 - HA VAL 73 2.79 +/- 0.48 12.889% * 4.0678% (0.09 10.0 3.52 29.65) = 4.593% kept O QG2 VAL 87 - HA VAL 87 3.02 +/- 0.30 8.135% * 5.4734% (0.12 10.0 3.86 25.89) = 3.901% kept HG12 ILE 68 - HA VAL 73 3.91 +/- 2.20 10.750% * 3.4761% (0.30 1.0 4.85 14.22) = 3.274% kept HG12 ILE 68 - HA VAL 105 17.73 +/- 7.88 3.442% * 2.7792% (0.92 1.0 1.27 0.02) = 0.838% kept QD1 LEU 67 - HA VAL 73 5.22 +/- 1.52 3.672% * 1.1995% (0.13 1.0 3.99 0.02) = 0.386% kept QG2 VAL 62 - HA LYS+ 110 12.87 +/- 5.46 4.893% * 0.0065% (0.14 1.0 0.02 0.02) = 0.003% QG2 VAL 62 - HB3 SER 49 7.52 +/- 2.20 1.729% * 0.0107% (0.23 1.0 0.02 0.81) = 0.002% QG2 VAL 105 - HB3 SER 49 12.74 +/- 4.87 0.680% * 0.0229% (0.48 1.0 0.02 0.02) = 0.001% QG2 ILE 29 - HB3 SER 49 7.62 +/- 2.34 2.012% * 0.0071% (0.15 1.0 0.02 0.02) = 0.001% QD1 LEU 67 - HA LYS+ 110 11.62 +/- 4.71 1.905% * 0.0071% (0.15 1.0 0.02 0.02) = 0.001% HG3 LYS+ 117 - HB3 SER 49 20.32 +/- 7.01 0.714% * 0.0139% (0.29 1.0 0.02 0.02) = 0.001% QG2 VAL 80 - HA VAL 73 10.62 +/- 2.45 0.671% * 0.0145% (0.31 1.0 0.02 0.02) = 0.001% QG1 VAL 47 - HB3 SER 49 6.54 +/- 0.89 0.958% * 0.0097% (0.21 1.0 0.02 0.02) = 0.001% HG3 LYS+ 110 - HA VAL 105 13.22 +/- 3.13 0.192% * 0.0446% (0.94 1.0 0.02 0.02) = 0.001% QG2 VAL 80 - HA VAL 87 11.57 +/- 3.24 0.439% * 0.0195% (0.41 1.0 0.02 0.02) = 0.001% QG2 VAL 105 - HA LYS+ 110 10.25 +/- 2.59 0.600% * 0.0138% (0.29 1.0 0.02 0.02) = 0.001% QD1 LEU 67 - HB3 SER 49 12.78 +/- 3.74 0.703% * 0.0117% (0.25 1.0 0.02 0.02) = 0.001% QG1 VAL 105 - HB3 SER 49 13.44 +/- 5.12 0.352% * 0.0207% (0.44 1.0 0.02 0.02) = 0.001% QD1 LEU 67 - HA VAL 105 14.52 +/- 5.28 0.346% * 0.0184% (0.39 1.0 0.02 0.02) = 0.001% HB2 ARG+ 84 - HA VAL 73 12.35 +/- 3.04 0.442% * 0.0122% (0.26 1.0 0.02 0.02) = 0.000% QD1 LEU 17 - HA VAL 87 12.20 +/- 4.05 0.343% * 0.0150% (0.32 1.0 0.02 0.02) = 0.000% QG2 VAL 73 - HA LYS+ 110 12.65 +/- 6.08 1.050% * 0.0048% (0.10 1.0 0.02 0.02) = 0.000% QG2 VAL 80 - HB3 SER 49 14.56 +/- 4.17 0.171% * 0.0283% (0.60 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - HA LYS+ 110 11.24 +/- 2.84 0.371% * 0.0125% (0.26 1.0 0.02 0.02) = 0.000% QD1 LEU 17 - HA VAL 73 13.14 +/- 5.41 0.410% * 0.0112% (0.24 1.0 0.02 0.17) = 0.000% HB2 ARG+ 84 - HA VAL 87 9.76 +/- 1.01 0.251% * 0.0164% (0.35 1.0 0.02 0.02) = 0.000% HG12 ILE 68 - HB3 SER 49 16.85 +/- 4.54 0.133% * 0.0280% (0.59 1.0 0.02 0.02) = 0.000% QG2 VAL 40 - HA VAL 87 12.91 +/- 4.62 0.645% * 0.0055% (0.12 1.0 0.02 0.02) = 0.000% QD1 LEU 17 - HB3 SER 49 14.36 +/- 3.34 0.159% * 0.0218% (0.46 1.0 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA VAL 87 21.03 +/- 7.05 0.304% * 0.0096% (0.20 1.0 0.02 0.02) = 0.000% QG2 VAL 80 - HA VAL 105 18.99 +/- 4.56 0.063% * 0.0443% (0.93 1.0 0.02 0.02) = 0.000% HG12 ILE 68 - HA LYS+ 110 15.63 +/- 6.08 0.160% * 0.0169% (0.35 1.0 0.02 0.02) = 0.000% QG1 VAL 47 - HA VAL 105 15.31 +/- 3.37 0.168% * 0.0152% (0.32 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB3 SER 49 18.40 +/- 5.45 0.081% * 0.0285% (0.60 1.0 0.02 0.02) = 0.000% QG2 VAL 73 - HA VAL 105 16.28 +/- 5.61 0.181% * 0.0124% (0.26 1.0 0.02 0.02) = 0.000% QG2 VAL 62 - HA VAL 105 14.38 +/- 4.19 0.134% * 0.0168% (0.35 1.0 0.02 0.02) = 0.000% QD1 LEU 17 - HA LYS+ 110 16.68 +/- 5.08 0.145% * 0.0131% (0.28 1.0 0.02 0.02) = 0.000% QG2 VAL 105 - HA VAL 73 15.90 +/- 5.24 0.160% * 0.0117% (0.25 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA VAL 73 16.40 +/- 6.00 0.119% * 0.0146% (0.31 1.0 0.02 0.02) = 0.000% QG1 VAL 47 - HA VAL 73 13.85 +/- 3.03 0.303% * 0.0050% (0.11 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - HA VAL 73 16.56 +/- 5.34 0.136% * 0.0106% (0.22 1.0 0.02 0.02) = 0.000% QD1 LEU 17 - HA VAL 105 19.73 +/- 4.35 0.042% * 0.0341% (0.72 1.0 0.02 0.02) = 0.000% QG2 VAL 40 - HB3 SER 49 12.69 +/- 2.02 0.162% * 0.0079% (0.17 1.0 0.02 0.02) = 0.000% HB2 ARG+ 84 - HA VAL 105 23.74 +/- 6.20 0.032% * 0.0373% (0.79 1.0 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA VAL 105 22.71 +/- 5.72 0.055% * 0.0217% (0.46 1.0 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA LYS+ 110 16.75 +/- 4.08 0.136% * 0.0084% (0.18 1.0 0.02 0.02) = 0.000% QG2 VAL 40 - HA VAL 73 12.99 +/- 4.11 0.280% * 0.0041% (0.09 1.0 0.02 0.02) = 0.000% HB2 ARG+ 84 - HB3 SER 49 19.37 +/- 3.80 0.046% * 0.0239% (0.50 1.0 0.02 0.02) = 0.000% QG2 VAL 73 - HA VAL 87 15.06 +/- 4.26 0.191% * 0.0055% (0.12 1.0 0.02 0.02) = 0.000% QG2 VAL 80 - HA LYS+ 110 16.73 +/- 3.05 0.057% * 0.0170% (0.36 1.0 0.02 0.02) = 0.000% HB2 ARG+ 84 - HA LYS+ 110 19.75 +/- 5.23 0.063% * 0.0144% (0.30 1.0 0.02 0.02) = 0.000% QG2 VAL 40 - HA VAL 105 19.74 +/- 3.84 0.071% * 0.0124% (0.26 1.0 0.02 0.02) = 0.000% HG12 ILE 68 - HA VAL 87 19.22 +/- 3.96 0.045% * 0.0193% (0.41 1.0 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA VAL 73 14.59 +/- 3.01 0.117% * 0.0071% (0.15 1.0 0.02 0.02) = 0.000% QG2 ILE 29 - HA VAL 105 15.33 +/- 2.56 0.074% * 0.0111% (0.23 1.0 0.02 0.02) = 0.000% QG2 ILE 29 - HA VAL 73 13.04 +/- 3.35 0.227% * 0.0036% (0.08 1.0 0.02 0.02) = 0.000% QG2 VAL 62 - HA VAL 87 17.79 +/- 4.12 0.107% * 0.0074% (0.16 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA VAL 87 24.56 +/- 6.15 0.039% * 0.0196% (0.41 1.0 0.02 0.02) = 0.000% QD1 LEU 67 - HA VAL 87 14.58 +/- 2.59 0.094% * 0.0081% (0.17 1.0 0.02 0.02) = 0.000% QG1 VAL 47 - HA LYS+ 110 14.66 +/- 3.57 0.120% * 0.0059% (0.12 1.0 0.02 0.02) = 0.000% QG2 VAL 105 - HA VAL 87 23.14 +/- 5.00 0.044% * 0.0158% (0.33 1.0 0.02 0.02) = 0.000% QG2 VAL 73 - HB3 SER 49 15.78 +/- 3.29 0.082% * 0.0079% (0.17 1.0 0.02 0.02) = 0.000% QG2 VAL 62 - HA VAL 73 13.55 +/- 2.48 0.114% * 0.0055% (0.12 1.0 0.02 0.02) = 0.000% QG2 ILE 29 - HA LYS+ 110 14.64 +/- 3.50 0.129% * 0.0043% (0.09 1.0 0.02 0.02) = 0.000% QG2 ILE 29 - HA VAL 87 15.83 +/- 3.51 0.105% * 0.0049% (0.10 1.0 0.02 0.02) = 0.000% QG2 VAL 87 - HA VAL 73 14.95 +/- 3.81 0.122% * 0.0041% (0.09 1.0 0.02 0.02) = 0.000% QG1 VAL 47 - HA VAL 87 16.36 +/- 3.36 0.070% * 0.0067% (0.14 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - HA VAL 87 24.10 +/- 4.80 0.033% * 0.0143% (0.30 1.0 0.02 0.02) = 0.000% QG2 VAL 87 - HA LYS+ 110 19.84 +/- 5.21 0.079% * 0.0048% (0.10 1.0 0.02 0.02) = 0.000% QG2 VAL 87 - HA VAL 105 23.32 +/- 4.55 0.027% * 0.0124% (0.26 1.0 0.02 0.02) = 0.000% QG2 VAL 87 - HB3 SER 49 19.38 +/- 3.06 0.039% * 0.0079% (0.17 1.0 0.02 0.02) = 0.000% QG2 VAL 40 - HA LYS+ 110 17.40 +/- 3.32 0.059% * 0.0048% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 412 (0.92, 3.26, 62.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 413 (0.92, 3.19, 62.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 419 (0.92, 0.92, 21.24 ppm): 4 diagonal assignments: HG3 LYS+ 110 - HG3 LYS+ 110 (0.87) kept QG2 VAL 105 - QG2 VAL 105 (0.35) kept QG2 VAL 80 - QG2 VAL 80 (0.24) kept QG2 VAL 87 - QG2 VAL 87 (0.11) kept Peak 424 (0.85, 4.01, 62.59 ppm): 7 chemical-shift based assignments, quality = 0.627, support = 2.21, residual support = 12.3: O T QG2 VAL 13 - HA VAL 13 2.89 +/- 0.41 39.148% * 63.8797% (0.78 10.0 10.00 2.21 12.37) = 59.568% kept O QG1 VAL 13 - HA VAL 13 2.56 +/- 0.42 51.268% * 32.8699% (0.40 10.0 1.00 2.21 12.37) = 40.141% kept T QD1 LEU 90 - HA VAL 13 12.07 +/- 5.30 3.973% * 2.9618% (0.50 1.0 10.00 0.14 0.02) = 0.280% kept T QG1 VAL 94 - HA VAL 13 10.31 +/- 2.37 1.347% * 0.1684% (0.21 1.0 10.00 0.02 0.02) = 0.005% HG2 LYS+ 117 - HA VAL 13 20.15 +/-10.84 4.000% * 0.0490% (0.60 1.0 1.00 0.02 0.02) = 0.005% QD1 ILE 29 - HA VAL 13 17.27 +/- 3.12 0.178% * 0.0329% (0.40 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 100 - HA VAL 13 22.04 +/- 2.86 0.086% * 0.0382% (0.47 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 425 (0.73, 4.19, 62.61 ppm): 28 chemical-shift based assignments, quality = 0.352, support = 3.59, residual support = 21.6: QD1 ILE 68 - HA VAL 73 3.31 +/- 1.65 33.308% * 24.0139% (0.38 3.45 14.22) = 53.702% kept QG2 ILE 48 - HB3 SER 49 4.86 +/- 1.22 12.076% * 26.2723% (0.33 4.28 54.49) = 21.302% kept HG LEU 74 - HA VAL 73 5.31 +/- 0.80 8.576% * 22.4956% (0.31 4.00 13.27) = 12.953% kept QG2 ILE 101 - HB3 SER 49 7.67 +/- 4.62 7.303% * 17.3138% (0.28 3.40 7.11) = 8.490% kept QD1 ILE 68 - HA VAL 105 15.00 +/- 6.32 10.223% * 2.4122% (0.53 0.25 0.02) = 1.656% kept HG3 LYS+ 66 - HA VAL 73 8.93 +/- 2.67 5.179% * 3.0397% (0.29 0.57 0.02) = 1.057% kept HG3 LYS+ 66 - HB3 SER 49 12.69 +/- 5.23 4.197% * 2.5334% (0.37 0.37 0.02) = 0.714% kept QG1 VAL 40 - HB3 SER 49 12.08 +/- 2.75 1.711% * 0.1780% (0.48 0.02 0.02) = 0.020% HG LEU 74 - HA VAL 105 18.48 +/- 5.68 1.807% * 0.1586% (0.43 0.02 0.02) = 0.019% QG2 ILE 101 - HA VAL 105 8.37 +/- 1.50 2.445% * 0.1131% (0.31 0.02 0.02) = 0.019% QD1 ILE 68 - HB3 SER 49 13.85 +/- 3.64 1.086% * 0.1768% (0.48 0.02 0.02) = 0.013% QG1 VAL 40 - HA VAL 73 13.11 +/- 4.34 1.105% * 0.1400% (0.38 0.02 0.02) = 0.010% HG LEU 74 - HB3 SER 49 16.62 +/- 4.09 0.632% * 0.1428% (0.39 0.02 0.02) = 0.006% QG2 ILE 101 - HA VAL 73 13.61 +/- 4.59 1.033% * 0.0801% (0.22 0.02 0.02) = 0.006% QG2 ILE 48 - HA VAL 105 14.14 +/- 2.95 0.545% * 0.1362% (0.37 0.02 0.02) = 0.005% HG3 LYS+ 66 - HA VAL 105 17.02 +/- 5.79 0.465% * 0.1514% (0.41 0.02 0.02) = 0.005% QG2 ILE 48 - HA VAL 73 13.67 +/- 2.66 0.721% * 0.0965% (0.26 0.02 0.02) = 0.005% QG1 VAL 40 - HA VAL 105 19.32 +/- 3.92 0.271% * 0.1976% (0.54 0.02 0.02) = 0.004% QG1 VAL 40 - HA VAL 87 13.69 +/- 4.88 1.093% * 0.0367% (0.10 0.02 0.02) = 0.003% QG2 THR 96 - HA VAL 73 15.03 +/- 5.01 0.868% * 0.0433% (0.12 0.02 0.02) = 0.003% QG2 THR 96 - HB3 SER 49 13.74 +/- 2.74 0.580% * 0.0551% (0.15 0.02 0.02) = 0.002% QD1 ILE 68 - HA VAL 87 15.51 +/- 3.61 0.846% * 0.0364% (0.10 0.02 0.02) = 0.002% QG2 THR 96 - HA VAL 87 15.68 +/- 4.01 2.346% * 0.0113% (0.03 0.02 0.02) = 0.002% QG2 THR 96 - HA VAL 105 17.47 +/- 3.05 0.353% * 0.0611% (0.17 0.02 0.02) = 0.001% HG3 LYS+ 66 - HA VAL 87 18.24 +/- 4.03 0.513% * 0.0281% (0.08 0.02 0.02) = 0.001% QG2 ILE 48 - HA VAL 87 17.98 +/- 3.02 0.277% * 0.0253% (0.07 0.02 0.02) = 0.000% HG LEU 74 - HA VAL 87 17.62 +/- 2.36 0.234% * 0.0294% (0.08 0.02 0.02) = 0.000% QG2 ILE 101 - HA VAL 87 18.88 +/- 3.28 0.206% * 0.0210% (0.06 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.01 A, kept. Peak 427 (0.55, 4.19, 62.60 ppm): 4 chemical-shift based assignments, quality = 0.346, support = 3.0, residual support = 7.1: T QD1 ILE 101 - HB3 SER 49 6.81 +/- 4.50 49.899% * 99.8127% (0.35 10.00 3.01 7.11) = 99.925% kept QD1 ILE 101 - HA VAL 105 10.07 +/- 1.41 18.960% * 0.1004% (0.35 1.00 0.02 0.02) = 0.038% QD1 ILE 101 - HA VAL 73 13.05 +/- 4.46 24.355% * 0.0716% (0.25 1.00 0.02 0.02) = 0.035% QD1 ILE 101 - HA VAL 87 17.64 +/- 2.96 6.786% * 0.0153% (0.05 1.00 0.02 0.02) = 0.002% Distance limit 4.72 A violated in 6 structures by 2.64 A, kept. Peak 439 (8.23, 0.92, 20.86 ppm): 22 chemical-shift based assignments, quality = 0.204, support = 0.38, residual support = 0.02: HN THR 106 - HG3 LYS+ 110 12.04 +/- 2.93 8.995% * 24.5506% (0.13 0.53 0.02) = 51.556% kept HN SER 49 - HG3 LYS+ 110 18.40 +/- 4.94 2.218% * 50.8924% (0.37 0.38 0.02) = 26.352% kept HN GLU- 12 - HG3 LYS+ 110 25.46 +/- 9.22 5.033% * 2.1565% (0.29 0.02 0.02) = 2.534% kept HN VAL 105 - HG3 LYS+ 110 13.71 +/- 3.26 5.869% * 1.6334% (0.22 0.02 0.02) = 2.238% kept HN ASP- 115 - HG3 LYS+ 110 11.34 +/- 4.19 11.446% * 0.7488% (0.10 0.02 0.02) = 2.001% kept HN LYS+ 81 - QG2 VAL 87 11.41 +/- 2.45 7.146% * 1.0665% (0.15 0.02 0.02) = 1.779% kept HN LEU 67 - HG3 LYS+ 110 15.85 +/- 4.61 2.982% * 2.4152% (0.33 0.02 0.02) = 1.681% kept HN VAL 94 - QG2 VAL 87 11.66 +/- 2.61 8.002% * 0.7693% (0.11 0.02 0.02) = 1.437% kept HN VAL 94 - HG3 LYS+ 110 21.58 +/- 5.84 3.326% * 1.7422% (0.24 0.02 0.02) = 1.353% kept HN LEU 67 - QG2 VAL 87 14.62 +/- 3.14 4.625% * 1.0665% (0.15 0.02 0.02) = 1.151% kept HN GLU- 12 - QG2 VAL 87 15.27 +/- 5.97 4.781% * 0.9522% (0.13 0.02 0.02) = 1.063% kept HN GLY 58 - HG3 LYS+ 110 20.91 +/- 4.83 1.635% * 2.5990% (0.36 0.02 0.02) = 0.992% kept HN ALA 11 - QG2 VAL 87 15.12 +/- 5.96 7.860% * 0.5332% (0.07 0.02 0.02) = 0.978% kept HN ALA 11 - HG3 LYS+ 110 25.83 +/- 9.03 3.241% * 1.2074% (0.17 0.02 0.02) = 0.914% kept HN GLU- 45 - HG3 LYS+ 110 18.85 +/- 5.60 3.623% * 1.0107% (0.14 0.02 0.02) = 0.855% kept HN SER 49 - QG2 VAL 87 17.51 +/- 3.40 2.996% * 1.1892% (0.16 0.02 0.02) = 0.832% kept HN ASP- 115 - QG2 VAL 87 17.64 +/- 5.66 7.995% * 0.3306% (0.05 0.02 0.02) = 0.617% kept HN LYS+ 81 - HG3 LYS+ 110 21.29 +/- 4.53 0.950% * 2.4152% (0.33 0.02 0.02) = 0.536% kept HN GLY 58 - QG2 VAL 87 19.05 +/- 3.29 1.950% * 1.1477% (0.16 0.02 0.02) = 0.523% kept HN GLU- 45 - QG2 VAL 87 14.85 +/- 3.98 3.539% * 0.4463% (0.06 0.02 0.02) = 0.369% kept HN VAL 105 - QG2 VAL 87 22.66 +/- 4.25 0.938% * 0.7213% (0.10 0.02 0.02) = 0.158% kept HN THR 106 - QG2 VAL 87 23.24 +/- 4.77 0.848% * 0.4056% (0.06 0.02 0.02) = 0.080% Distance limit 3.83 A violated in 14 structures by 2.26 A, kept. Not enough total support, support cutoff is 0.48 Peak unassigned. Peak 440 (4.80, 0.91, 20.89 ppm): 6 chemical-shift based assignments, quality = 0.209, support = 0.02, residual support = 0.02: HB THR 39 - QG2 VAL 87 10.81 +/- 5.44 39.534% * 10.3433% (0.14 0.02 0.02) = 29.172% kept HA ASN 15 - QG2 VAL 87 13.74 +/- 4.12 26.105% * 13.0615% (0.18 0.02 0.02) = 24.326% kept HA LEU 23 - HG3 LYS+ 110 20.02 +/- 5.09 7.272% * 26.2317% (0.35 0.02 0.02) = 13.608% kept HA ASN 15 - HG3 LYS+ 110 23.03 +/- 6.99 11.259% * 16.5597% (0.22 0.02 0.02) = 13.301% kept HA LEU 23 - QG2 VAL 87 18.96 +/- 2.59 8.849% * 20.6904% (0.28 0.02 0.02) = 13.062% kept HB THR 39 - HG3 LYS+ 110 21.71 +/- 3.51 6.981% * 13.1134% (0.18 0.02 0.02) = 6.531% kept Distance limit 4.14 A violated in 16 structures by 4.46 A, eliminated. Peak unassigned. Peak 442 (4.13, 0.92, 21.03 ppm): 20 chemical-shift based assignments, quality = 0.714, support = 2.28, residual support = 27.5: O T HA LYS+ 110 - HG3 LYS+ 110 2.84 +/- 0.43 36.968% * 73.8922% (0.83 10.0 10.00 1.93 28.20) = 80.801% kept O T HA VAL 87 - QG2 VAL 87 3.02 +/- 0.30 29.983% * 18.2116% (0.20 10.0 10.00 3.86 25.89) = 16.151% kept HB2 SER 88 - QG2 VAL 87 4.39 +/- 1.08 18.898% * 5.4127% (0.38 1.0 1.00 3.19 18.14) = 3.026% kept T HB3 SER 49 - HG3 LYS+ 110 18.40 +/- 5.45 0.250% * 0.7248% (0.81 1.0 10.00 0.02 0.02) = 0.005% T HA LYS+ 110 - QG2 VAL 87 19.84 +/- 5.21 0.336% * 0.4053% (0.45 1.0 10.00 0.02 0.02) = 0.004% HB THR 106 - HG3 LYS+ 110 11.62 +/- 3.20 9.767% * 0.0114% (0.13 1.0 1.00 0.02 0.02) = 0.003% T HA VAL 105 - HG3 LYS+ 110 13.22 +/- 3.13 0.604% * 0.1143% (0.13 1.0 10.00 0.02 0.02) = 0.002% T HB3 SER 49 - QG2 VAL 87 19.38 +/- 3.06 0.141% * 0.3976% (0.45 1.0 10.00 0.02 0.02) = 0.002% T HA VAL 87 - HG3 LYS+ 110 24.56 +/- 6.15 0.167% * 0.3320% (0.37 1.0 10.00 0.02 0.02) = 0.002% HA2 GLY 71 - HG3 LYS+ 110 19.87 +/- 6.86 0.343% * 0.0726% (0.81 1.0 1.00 0.02 0.02) = 0.001% HA ARG+ 53 - HG3 LYS+ 110 22.59 +/- 6.91 0.351% * 0.0684% (0.77 1.0 1.00 0.02 0.02) = 0.001% HB2 SER 88 - HG3 LYS+ 110 23.91 +/- 7.25 0.265% * 0.0619% (0.69 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 53 - QG2 VAL 87 19.74 +/- 6.16 0.304% * 0.0375% (0.42 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 71 - QG2 VAL 87 18.20 +/- 4.46 0.276% * 0.0398% (0.45 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 59 - HG3 LYS+ 110 20.17 +/- 4.77 0.143% * 0.0734% (0.82 1.0 1.00 0.02 0.02) = 0.000% HA THR 46 - HG3 LYS+ 110 19.05 +/- 6.49 0.424% * 0.0229% (0.26 1.0 1.00 0.02 0.02) = 0.000% T HA VAL 105 - QG2 VAL 87 23.32 +/- 4.55 0.114% * 0.0627% (0.07 1.0 10.00 0.02 0.02) = 0.000% HD2 PRO 59 - QG2 VAL 87 18.75 +/- 3.27 0.149% * 0.0403% (0.45 1.0 1.00 0.02 0.02) = 0.000% HA THR 46 - QG2 VAL 87 16.38 +/- 4.79 0.397% * 0.0125% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB THR 106 - QG2 VAL 87 23.16 +/- 5.34 0.121% * 0.0063% (0.07 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 445 (4.02, 0.83, 20.87 ppm): 5 chemical-shift based assignments, quality = 0.732, support = 2.21, residual support = 12.4: O T HA VAL 13 - QG2 VAL 13 2.89 +/- 0.41 88.288% * 99.8371% (0.73 10.0 10.00 2.21 12.37) = 99.994% kept HB THR 95 - QG2 VAL 13 10.77 +/- 3.35 5.076% * 0.0464% (0.34 1.0 1.00 0.02 0.02) = 0.003% HB3 SER 85 - QG2 VAL 13 13.47 +/- 4.80 4.180% * 0.0319% (0.23 1.0 1.00 0.02 0.02) = 0.002% HA THR 38 - QG2 VAL 13 12.36 +/- 2.58 1.943% * 0.0669% (0.49 1.0 1.00 0.02 0.02) = 0.001% HB3 SER 49 - QG2 VAL 13 19.56 +/- 3.78 0.513% * 0.0176% (0.13 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 518 (8.47, 4.31, 61.93 ppm): 18 chemical-shift based assignments, quality = 0.472, support = 1.34, residual support = 4.95: O HN GLU- 107 - HA THR 106 2.27 +/- 0.08 69.093% * 96.5976% (0.47 10.0 1.33 4.78) = 99.320% kept HN GLU- 18 - HA VAL 94 5.26 +/- 2.34 19.712% * 2.2899% (0.05 1.0 3.21 29.50) = 0.672% kept HN LEU 74 - HA ILE 29 15.31 +/- 4.73 1.443% * 0.0761% (0.25 1.0 0.02 0.02) = 0.002% HN LYS+ 113 - HA ILE 29 15.63 +/- 4.96 0.876% * 0.0923% (0.30 1.0 0.02 0.02) = 0.001% HN GLY 92 - HA VAL 94 6.67 +/- 0.63 3.009% * 0.0243% (0.08 1.0 0.02 0.02) = 0.001% HN LYS+ 113 - HA THR 106 14.47 +/- 3.28 0.618% * 0.1010% (0.33 1.0 0.02 0.02) = 0.001% HN GLU- 18 - HA ILE 29 11.78 +/- 1.86 0.656% * 0.0761% (0.25 1.0 0.02 0.02) = 0.001% HN GLY 92 - HA ILE 29 16.58 +/- 3.50 0.331% * 0.1297% (0.42 1.0 0.02 0.02) = 0.001% HN LEU 74 - HA THR 106 18.34 +/- 5.32 0.371% * 0.0832% (0.27 1.0 0.02 0.02) = 0.000% HN GLU- 107 - HA ILE 29 18.71 +/- 5.17 0.230% * 0.1332% (0.43 1.0 0.02 0.02) = 0.000% HN LEU 74 - HA VAL 94 15.93 +/- 6.53 1.402% * 0.0143% (0.05 1.0 0.02 0.02) = 0.000% HN GLU- 18 - HA THR 106 23.24 +/- 5.01 0.137% * 0.0832% (0.27 1.0 0.02 0.02) = 0.000% HN LYS+ 113 - HA VAL 94 17.94 +/- 5.78 0.606% * 0.0173% (0.06 1.0 0.02 0.02) = 0.000% HN GLY 92 - HA THR 106 26.22 +/- 5.78 0.073% * 0.1419% (0.46 1.0 0.02 0.02) = 0.000% HN GLU- 10 - HA ILE 29 18.56 +/- 4.85 0.191% * 0.0504% (0.16 1.0 0.02 0.02) = 0.000% HN GLU- 10 - HA VAL 94 12.80 +/- 4.57 0.946% * 0.0095% (0.03 1.0 0.02 0.02) = 0.000% HN GLU- 107 - HA VAL 94 23.25 +/- 5.83 0.251% * 0.0250% (0.08 1.0 0.02 0.02) = 0.000% HN GLU- 10 - HA THR 106 29.77 +/- 6.93 0.055% * 0.0552% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 519 (8.25, 4.31, 61.89 ppm): 18 chemical-shift based assignments, quality = 0.419, support = 3.46, residual support = 21.6: O HN THR 106 - HA THR 106 2.91 +/- 0.06 65.953% * 98.6924% (0.42 10.0 3.46 21.56) = 99.964% kept HN SER 49 - HA ILE 29 9.04 +/- 2.55 13.666% * 0.0541% (0.23 1.0 0.02 0.02) = 0.011% HN GLY 58 - HA ILE 29 11.37 +/- 3.47 6.260% * 0.0745% (0.32 1.0 0.02 0.02) = 0.007% HN LEU 67 - HA THR 106 16.65 +/- 6.36 5.441% * 0.0684% (0.29 1.0 0.02 0.02) = 0.006% HN LEU 67 - HA ILE 29 13.89 +/- 4.30 1.876% * 0.0904% (0.38 1.0 0.02 0.02) = 0.003% HN LYS+ 81 - HA ILE 29 15.78 +/- 5.43 1.494% * 0.0904% (0.38 1.0 0.02 0.02) = 0.002% HN ASP- 115 - HA ILE 29 17.65 +/- 5.51 0.744% * 0.1270% (0.54 1.0 0.02 0.02) = 0.001% HN GLN 16 - HA ILE 29 15.23 +/- 2.79 0.786% * 0.0955% (0.41 1.0 0.02 0.02) = 0.001% HN ASP- 115 - HA THR 106 17.40 +/- 4.27 0.592% * 0.0961% (0.41 1.0 0.02 0.02) = 0.001% HN THR 106 - HA ILE 29 18.75 +/- 4.31 0.384% * 0.1304% (0.55 1.0 0.02 0.02) = 0.001% HN GLU- 12 - HA ILE 29 18.81 +/- 3.25 0.346% * 0.1054% (0.45 1.0 0.02 0.02) = 0.001% HN SER 49 - HA THR 106 17.06 +/- 5.44 0.820% * 0.0409% (0.17 1.0 0.02 0.02) = 0.001% HN GLY 58 - HA THR 106 19.35 +/- 3.97 0.408% * 0.0564% (0.24 1.0 0.02 0.02) = 0.000% HN LYS+ 81 - HA THR 106 22.78 +/- 5.85 0.327% * 0.0684% (0.29 1.0 0.02 0.02) = 0.000% HN ASN 89 - HA ILE 29 18.61 +/- 4.25 0.478% * 0.0328% (0.14 1.0 0.02 0.02) = 0.000% HN GLN 16 - HA THR 106 26.56 +/- 5.98 0.156% * 0.0723% (0.31 1.0 0.02 0.02) = 0.000% HN GLU- 12 - HA THR 106 30.20 +/- 6.86 0.105% * 0.0797% (0.34 1.0 0.02 0.02) = 0.000% HN ASN 89 - HA THR 106 26.41 +/- 6.31 0.165% * 0.0248% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 520 (8.07, 0.84, 20.68 ppm): 5 chemical-shift based assignments, quality = 0.221, support = 1.6, residual support = 4.04: HN ASN 15 - QG2 VAL 13 3.21 +/- 1.09 72.428% * 48.6009% (0.21 1.70 4.43) = 81.907% kept HN CYS 121 - QG2 VAL 13 15.23 +/- 6.66 16.052% * 47.3890% (0.29 1.16 2.32) = 17.700% kept HN VAL 122 - QG2 VAL 13 16.18 +/- 6.37 4.781% * 2.4399% (0.09 0.19 0.02) = 0.271% kept HN MET 118 - QG2 VAL 13 15.57 +/- 8.21 3.971% * 0.7537% (0.27 0.02 0.02) = 0.070% HN LYS+ 110 - QG2 VAL 13 20.56 +/- 5.92 2.767% * 0.8165% (0.29 0.02 0.02) = 0.053% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 521 (7.81, 0.91, 20.50 ppm): 5 chemical-shift based assignments, quality = 0.115, support = 0.02, residual support = 0.02: HN ALA 93 - QG2 VAL 125 20.27 +/- 4.93 19.275% * 30.6866% (0.15 0.02 0.02) = 30.570% kept HN LYS+ 55 - QG2 VAL 125 21.79 +/- 6.18 17.490% * 28.8995% (0.14 0.02 0.02) = 26.123% kept HN VAL 87 - QG2 VAL 125 19.13 +/- 4.74 21.511% * 16.4710% (0.08 0.02 0.02) = 18.312% kept HN THR 46 - QG2 VAL 125 19.03 +/- 4.16 18.435% * 15.2385% (0.08 0.02 0.02) = 14.519% kept HN LYS+ 63 - QG2 VAL 125 17.40 +/- 4.14 23.288% * 8.7044% (0.04 0.02 0.02) = 10.476% kept Distance limit 4.01 A violated in 20 structures by 8.71 A, eliminated. Peak unassigned. Peak 525 (4.32, 4.31, 61.98 ppm): 2 diagonal assignments: HA ILE 29 - HA ILE 29 (0.29) kept HA THR 106 - HA THR 106 (0.10) kept Peak 526 (4.20, 4.31, 61.92 ppm): 15 chemical-shift based assignments, quality = 0.356, support = 0.02, residual support = 0.0228: T HB3 SER 49 - HA ILE 29 10.48 +/- 3.28 13.509% * 29.4600% (0.38 10.00 0.02 0.02) = 55.993% kept T HB3 SER 49 - HA THR 106 16.02 +/- 6.39 5.831% * 31.2739% (0.40 10.00 0.02 0.02) = 25.658% kept T HA GLU- 12 - HA VAL 94 12.86 +/- 3.85 8.212% * 3.1628% (0.04 10.00 0.02 0.02) = 3.654% kept HA ASP- 82 - HA ILE 29 16.65 +/- 5.78 7.867% * 3.2025% (0.41 1.00 0.02 0.02) = 3.545% kept HA ASP- 82 - HA THR 106 22.55 +/- 7.49 4.210% * 3.3997% (0.44 1.00 0.02 0.02) = 2.014% kept HA VAL 73 - HA ILE 29 16.32 +/- 4.71 6.637% * 1.8663% (0.24 1.00 0.02 0.02) = 1.743% kept HA GLU- 109 - HA THR 106 8.72 +/- 1.38 16.779% * 0.6280% (0.08 1.00 0.02 0.02) = 1.483% kept HA VAL 73 - HA THR 106 18.84 +/- 5.76 4.919% * 1.9812% (0.26 1.00 0.02 0.02) = 1.371% kept T HB3 SER 49 - HA VAL 94 18.94 +/- 2.61 1.451% * 6.4752% (0.08 10.00 0.02 0.02) = 1.322% kept T HA GLU- 12 - HA THR 106 30.23 +/- 6.46 0.463% * 15.2758% (0.20 10.00 0.02 0.02) = 0.995% kept HA ASP- 82 - HA VAL 94 15.48 +/- 5.09 7.776% * 0.7039% (0.09 1.00 0.02 0.02) = 0.770% kept HA GLU- 109 - HA ILE 29 18.12 +/- 5.99 6.646% * 0.5916% (0.08 1.00 0.02 0.02) = 0.553% kept HA VAL 73 - HA VAL 94 16.90 +/- 7.25 7.413% * 0.4102% (0.05 1.00 0.02 0.68) = 0.428% kept HA GLU- 12 - HA ILE 29 18.76 +/- 3.19 1.741% * 1.4390% (0.19 1.00 0.02 0.02) = 0.353% kept HA GLU- 109 - HA VAL 94 21.06 +/- 6.19 6.547% * 0.1300% (0.02 1.00 0.02 0.02) = 0.120% kept Distance limit 3.39 A violated in 17 structures by 2.81 A, eliminated. Peak unassigned. Peak 527 (3.86, 0.91, 20.58 ppm): 10 chemical-shift based assignments, quality = 0.0476, support = 0.02, residual support = 0.02: HB3 SER 77 - QG2 VAL 125 12.09 +/- 3.81 19.108% * 13.0580% (0.06 0.02 0.02) = 25.028% kept HA2 GLY 114 - QG2 VAL 125 13.25 +/- 4.49 16.167% * 13.0580% (0.06 0.02 0.02) = 21.176% kept HA GLU- 45 - QG2 VAL 125 18.85 +/- 4.66 8.947% * 12.0809% (0.05 0.02 0.02) = 10.843% kept HD2 PRO 116 - QG2 VAL 125 13.00 +/- 4.07 15.164% * 6.3702% (0.03 0.02 0.02) = 9.690% kept HB2 SER 85 - QG2 VAL 125 17.74 +/- 3.43 6.046% * 12.9713% (0.05 0.02 0.02) = 7.867% kept HB3 SER 27 - QG2 VAL 125 21.35 +/- 5.86 5.512% * 12.3799% (0.05 0.02 0.02) = 6.845% kept HB3 SER 88 - QG2 VAL 125 20.19 +/- 4.84 4.442% * 12.8280% (0.05 0.02 0.02) = 5.716% kept HA LYS+ 117 - QG2 VAL 125 14.34 +/- 3.39 11.860% * 4.4641% (0.02 0.02 0.02) = 5.311% kept HD2 PRO 86 - QG2 VAL 125 17.50 +/- 4.27 9.606% * 5.3803% (0.02 0.02 0.02) = 5.184% kept HD3 PRO 35 - QG2 VAL 125 20.59 +/- 3.77 3.148% * 7.4093% (0.03 0.02 0.02) = 2.340% kept Distance limit 4.75 A violated in 16 structures by 3.33 A, eliminated. Peak unassigned. Peak 528 (2.11, 0.91, 20.59 ppm): 16 chemical-shift based assignments, quality = 0.0203, support = 0.999, residual support = 0.996: O HB VAL 125 - QG2 VAL 125 2.12 +/- 0.02 87.366% * 89.7912% (0.02 10.0 1.00 1.00 1.00) = 99.907% kept T HB3 GLU- 75 - QG2 VAL 125 11.75 +/- 2.23 0.766% * 5.5401% (0.06 1.0 10.00 0.02 0.02) = 0.054% HG2 PRO 112 - QG2 VAL 125 11.15 +/- 4.39 1.478% * 0.5022% (0.06 1.0 1.00 0.02 0.02) = 0.009% HB2 LYS+ 110 - QG2 VAL 125 13.58 +/- 5.54 2.656% * 0.1451% (0.02 1.0 1.00 0.02 0.02) = 0.005% HD3 LYS+ 110 - QG2 VAL 125 14.31 +/- 5.77 3.169% * 0.1151% (0.01 1.0 1.00 0.02 0.02) = 0.005% HB2 MET 118 - QG2 VAL 125 13.18 +/- 4.03 1.221% * 0.2609% (0.03 1.0 1.00 0.02 0.02) = 0.004% HB VAL 65 - QG2 VAL 125 14.66 +/- 4.11 0.650% * 0.3764% (0.04 1.0 1.00 0.02 0.02) = 0.003% HB VAL 105 - QG2 VAL 125 17.66 +/- 6.14 0.467% * 0.4659% (0.05 1.0 1.00 0.02 0.02) = 0.003% HB VAL 87 - QG2 VAL 125 20.69 +/- 5.05 0.337% * 0.5703% (0.06 1.0 1.00 0.02 0.02) = 0.002% HG2 GLU- 45 - QG2 VAL 125 18.77 +/- 4.86 0.536% * 0.3529% (0.04 1.0 1.00 0.02 0.02) = 0.002% HG3 GLU- 64 - QG2 VAL 125 17.05 +/- 4.23 0.290% * 0.5058% (0.06 1.0 1.00 0.02 0.02) = 0.002% HB3 LEU 43 - QG2 VAL 125 18.52 +/- 3.17 0.191% * 0.5703% (0.06 1.0 1.00 0.02 0.02) = 0.001% HG2 GLU- 64 - QG2 VAL 125 16.79 +/- 4.48 0.343% * 0.2906% (0.03 1.0 1.00 0.02 0.02) = 0.001% HA1 GLY 58 - QG2 VAL 125 19.42 +/- 4.53 0.242% * 0.1265% (0.01 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 28 - QG2 VAL 125 20.79 +/- 4.41 0.163% * 0.1796% (0.02 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 35 - QG2 VAL 125 22.19 +/- 3.86 0.127% * 0.2072% (0.02 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 529 (1.87, 4.27, 61.86 ppm): 27 chemical-shift based assignments, quality = 0.598, support = 4.0, residual support = 65.9: O HB VAL 94 - HA VAL 94 2.75 +/- 0.29 53.763% * 93.9122% (0.60 10.0 4.00 66.32) = 98.881% kept HG2 GLU- 18 - HA VAL 94 6.42 +/- 2.57 10.577% * 5.3123% (0.17 1.0 3.94 29.50) = 1.100% kept HB2 PRO 104 - HA THR 106 6.38 +/- 0.73 5.137% * 0.0422% (0.27 1.0 0.02 0.02) = 0.004% HB3 GLN 16 - HA VAL 94 8.72 +/- 2.78 5.982% * 0.0270% (0.17 1.0 0.02 0.14) = 0.003% HG3 LYS+ 120 - HA VAL 94 17.71 +/- 7.93 1.611% * 0.0744% (0.48 1.0 0.02 0.02) = 0.002% HB3 LYS+ 60 - HA SER 49 9.81 +/- 2.35 4.229% * 0.0191% (0.12 1.0 0.02 0.02) = 0.002% HB3 LYS+ 72 - HA VAL 94 19.37 +/- 7.31 0.901% * 0.0657% (0.42 1.0 0.02 0.02) = 0.001% HB3 LYS+ 72 - HA THR 106 19.29 +/- 6.34 1.439% * 0.0395% (0.25 1.0 0.02 0.02) = 0.001% HB2 LYS+ 66 - HA SER 49 12.15 +/- 4.44 3.498% * 0.0084% (0.05 1.0 0.02 0.02) = 0.001% HB2 PRO 104 - HA SER 49 15.16 +/- 6.31 1.286% * 0.0218% (0.14 1.0 0.02 0.02) = 0.001% HG2 PRO 112 - HA VAL 94 16.97 +/- 5.70 1.209% * 0.0221% (0.14 1.0 0.02 0.02) = 0.001% HB2 LYS+ 66 - HA VAL 94 17.13 +/- 5.54 0.979% * 0.0270% (0.17 1.0 0.02 0.02) = 0.001% HG2 PRO 112 - HA SER 49 14.65 +/- 5.62 3.538% * 0.0069% (0.04 1.0 0.02 0.02) = 0.000% HB2 LYS+ 66 - HA THR 106 16.25 +/- 5.90 1.331% * 0.0163% (0.10 1.0 0.02 0.02) = 0.000% HG3 LYS+ 120 - HA THR 106 20.63 +/- 4.66 0.406% * 0.0448% (0.29 1.0 0.02 0.02) = 0.000% HB3 LYS+ 60 - HA THR 106 18.36 +/- 4.63 0.388% * 0.0369% (0.24 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - HA THR 106 13.79 +/- 3.25 0.969% * 0.0133% (0.09 1.0 0.02 0.02) = 0.000% HB3 LYS+ 60 - HA VAL 94 20.79 +/- 3.75 0.191% * 0.0613% (0.39 1.0 0.02 0.02) = 0.000% HB VAL 94 - HA THR 106 23.79 +/- 5.27 0.175% * 0.0566% (0.36 1.0 0.02 0.02) = 0.000% HB2 PRO 104 - HA VAL 94 23.88 +/- 3.82 0.119% * 0.0700% (0.45 1.0 0.02 0.02) = 0.000% HB VAL 94 - HA SER 49 18.52 +/- 2.65 0.279% * 0.0293% (0.19 1.0 0.02 0.02) = 0.000% HB3 GLN 16 - HA SER 49 18.93 +/- 4.31 0.898% * 0.0084% (0.05 1.0 0.02 0.02) = 0.000% HG3 LYS+ 120 - HA SER 49 19.51 +/- 4.91 0.276% * 0.0232% (0.15 1.0 0.02 0.02) = 0.000% HB3 LYS+ 72 - HA SER 49 19.40 +/- 3.97 0.220% * 0.0205% (0.13 1.0 0.02 0.02) = 0.000% HG2 GLU- 18 - HA THR 106 23.98 +/- 5.17 0.179% * 0.0163% (0.10 1.0 0.02 0.02) = 0.000% HG2 GLU- 18 - HA SER 49 16.86 +/- 2.34 0.305% * 0.0084% (0.05 1.0 0.02 0.02) = 0.000% HB3 GLN 16 - HA THR 106 25.23 +/- 6.22 0.117% * 0.0163% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 531 (1.18, 4.31, 62.00 ppm): 10 chemical-shift based assignments, quality = 0.429, support = 2.43, residual support = 21.6: O T QG2 THR 106 - HA THR 106 2.51 +/- 0.29 81.311% * 98.9524% (0.43 10.0 10.00 2.43 21.56) = 99.983% kept HB2 LEU 74 - HA ILE 29 14.32 +/- 5.24 9.858% * 0.0624% (0.27 1.0 1.00 0.02 0.02) = 0.008% T QG2 THR 106 - HA ILE 29 15.96 +/- 4.45 0.600% * 0.6020% (0.26 1.0 10.00 0.02 0.02) = 0.004% HB2 LEU 43 - HA ILE 29 9.20 +/- 2.16 4.490% * 0.0552% (0.24 1.0 1.00 0.02 0.02) = 0.003% HB2 LEU 74 - HA THR 106 17.91 +/- 4.52 0.492% * 0.1025% (0.44 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 59 - HA ILE 29 13.36 +/- 3.22 0.964% * 0.0412% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 43 - HA THR 106 20.56 +/- 4.61 0.287% * 0.0907% (0.39 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 59 - HA THR 106 19.18 +/- 4.15 0.360% * 0.0677% (0.29 1.0 1.00 0.02 0.02) = 0.000% QB ALA 33 - HA ILE 29 10.93 +/- 0.84 1.174% * 0.0098% (0.04 1.0 1.00 0.02 0.02) = 0.000% QB ALA 33 - HA THR 106 21.62 +/- 4.60 0.465% * 0.0161% (0.07 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 533 (0.94, 4.31, 61.90 ppm): 33 chemical-shift based assignments, quality = 0.462, support = 5.04, residual support = 67.3: O QG2 ILE 29 - HA ILE 29 2.73 +/- 0.37 32.444% * 81.7242% (0.47 10.0 5.22 70.25) = 95.452% kept QG2 VAL 105 - HA THR 106 4.56 +/- 0.76 8.842% * 5.5482% (0.40 1.0 1.58 4.57) = 1.766% kept QG1 VAL 105 - HA THR 106 5.02 +/- 0.72 6.747% * 6.3165% (0.43 1.0 1.69 4.57) = 1.534% kept QD1 LEU 17 - HA VAL 94 5.40 +/- 2.05 15.430% * 1.0091% (0.09 1.0 1.35 18.67) = 0.561% kept QD1 LEU 17 - HA ILE 29 9.64 +/- 3.55 4.039% * 2.3799% (0.47 1.0 0.58 2.90) = 0.346% kept HG12 ILE 68 - HA THR 106 17.61 +/- 7.40 3.187% * 1.0062% (0.28 1.0 0.41 0.02) = 0.115% kept QG2 VAL 99 - HA ILE 29 7.04 +/- 2.41 9.932% * 0.2922% (0.27 1.0 0.12 0.02) = 0.104% kept QG2 VAL 73 - HA VAL 94 14.25 +/- 7.00 4.810% * 0.5765% (0.09 1.0 0.75 0.68) = 0.100% QG2 VAL 62 - HA ILE 29 11.22 +/- 2.60 0.709% * 0.0893% (0.51 1.0 0.02 0.02) = 0.002% QG2 VAL 62 - HA THR 106 14.06 +/- 4.85 0.684% * 0.0792% (0.45 1.0 0.02 0.02) = 0.002% QG2 VAL 99 - HA THR 106 12.83 +/- 2.86 1.189% * 0.0425% (0.24 1.0 0.02 0.02) = 0.002% HG3 LYS+ 110 - HA THR 106 11.37 +/- 2.70 1.029% * 0.0425% (0.24 1.0 0.02 0.02) = 0.002% QG2 VAL 73 - HA THR 106 15.99 +/- 5.07 0.561% * 0.0746% (0.43 1.0 0.02 0.02) = 0.002% QG2 VAL 73 - HA ILE 29 14.17 +/- 3.80 0.455% * 0.0841% (0.48 1.0 0.02 0.02) = 0.001% HB2 ARG+ 84 - HA ILE 29 15.67 +/- 3.83 0.499% * 0.0761% (0.43 1.0 0.02 0.02) = 0.001% QG2 VAL 80 - HA ILE 29 12.49 +/- 4.28 0.973% * 0.0375% (0.21 1.0 0.02 0.02) = 0.001% QG2 VAL 105 - HA ILE 29 15.47 +/- 3.81 0.414% * 0.0790% (0.45 1.0 0.02 0.02) = 0.001% HG12 ILE 68 - HA ILE 29 16.83 +/- 5.09 0.521% * 0.0553% (0.32 1.0 0.02 0.02) = 0.001% QG1 VAL 105 - HA ILE 29 16.18 +/- 3.81 0.297% * 0.0841% (0.48 1.0 0.02 0.02) = 0.001% QG2 ILE 29 - HA THR 106 15.27 +/- 3.66 0.311% * 0.0725% (0.41 1.0 0.02 0.02) = 0.001% QG2 ILE 29 - HA VAL 94 10.80 +/- 2.35 1.356% * 0.0149% (0.09 1.0 0.02 0.02) = 0.001% HB2 ARG+ 84 - HA VAL 94 13.52 +/- 4.93 0.931% * 0.0139% (0.08 1.0 0.02 0.02) = 0.000% QD1 LEU 17 - HA THR 106 19.25 +/- 4.93 0.171% * 0.0725% (0.41 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA ILE 29 18.84 +/- 5.19 0.242% * 0.0479% (0.27 1.0 0.02 0.02) = 0.000% QG2 VAL 80 - HA VAL 94 12.82 +/- 4.42 1.639% * 0.0068% (0.04 1.0 0.02 0.02) = 0.000% HB2 ARG+ 84 - HA THR 106 23.02 +/- 6.52 0.140% * 0.0675% (0.39 1.0 0.02 0.02) = 0.000% QG2 VAL 80 - HA THR 106 18.63 +/- 4.50 0.244% * 0.0332% (0.19 1.0 0.02 0.02) = 0.000% HG12 ILE 68 - HA VAL 94 18.55 +/- 7.28 0.601% * 0.0101% (0.06 1.0 0.02 0.02) = 0.000% QG2 VAL 99 - HA VAL 94 11.09 +/- 1.90 0.631% * 0.0088% (0.05 1.0 0.02 0.02) = 0.000% QG2 VAL 62 - HA VAL 94 15.31 +/- 3.11 0.265% * 0.0163% (0.09 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA VAL 94 21.01 +/- 5.76 0.468% * 0.0088% (0.05 1.0 0.02 0.02) = 0.000% QG2 VAL 105 - HA VAL 94 20.24 +/- 3.86 0.138% * 0.0144% (0.08 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - HA VAL 94 21.02 +/- 3.54 0.102% * 0.0154% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 538 (0.85, 0.84, 20.67 ppm): 1 diagonal assignment: QG2 VAL 13 - QG2 VAL 13 (0.32) kept Peak 539 (0.71, 0.80, 61.61 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 545 (9.04, 4.31, 61.64 ppm): 9 chemical-shift based assignments, quality = 0.663, support = 2.16, residual support = 13.8: O HN GLY 30 - HA ILE 29 2.33 +/- 0.15 92.554% * 99.7584% (0.66 10.0 2.16 13.85) = 99.996% kept HN THR 79 - HA ILE 29 15.72 +/- 5.13 1.867% * 0.1110% (0.74 1.0 0.02 0.02) = 0.002% HN GLY 30 - HA VAL 94 12.33 +/- 2.68 1.693% * 0.0266% (0.18 1.0 0.02 0.02) = 0.000% HN THR 79 - HA VAL 94 15.48 +/- 4.65 1.139% * 0.0296% (0.20 1.0 0.02 0.02) = 0.000% HN GLU- 54 - HA ILE 29 12.74 +/- 2.59 1.019% * 0.0254% (0.17 1.0 0.02 0.02) = 0.000% HN THR 79 - HA THR 106 21.37 +/- 5.94 0.311% * 0.0199% (0.13 1.0 0.02 0.02) = 0.000% HN GLY 30 - HA THR 106 19.18 +/- 4.62 0.289% * 0.0179% (0.12 1.0 0.02 0.02) = 0.000% HN GLU- 54 - HA THR 106 21.21 +/- 6.48 0.934% * 0.0046% (0.03 1.0 0.02 0.02) = 0.000% HN GLU- 54 - HA VAL 94 21.95 +/- 3.24 0.194% * 0.0068% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 546 (8.81, 4.26, 61.69 ppm): 16 chemical-shift based assignments, quality = 0.213, support = 2.57, residual support = 17.2: O HN LYS+ 60 - HA PRO 59 3.23 +/- 0.35 55.492% * 91.5566% (0.21 10.0 2.59 17.34) = 98.962% kept HN ASN 57 - HA PRO 59 6.98 +/- 0.96 6.950% * 6.9596% (0.30 1.0 1.08 0.02) = 0.942% kept HN LYS+ 32 - HA VAL 94 8.34 +/- 2.99 10.757% * 0.3289% (0.76 1.0 0.02 0.02) = 0.069% HN ASN 57 - HA SER 49 9.58 +/- 2.27 9.847% * 0.0510% (0.12 1.0 0.02 0.02) = 0.010% HN LYS+ 60 - HA SER 49 9.41 +/- 2.24 7.325% * 0.0363% (0.08 1.0 0.02 0.02) = 0.005% HN LYS+ 32 - HA PRO 59 17.09 +/- 3.55 1.142% * 0.1195% (0.28 1.0 0.02 0.02) = 0.003% HN LYS+ 60 - HA VAL 94 20.53 +/- 4.02 0.356% * 0.2519% (0.58 1.0 0.02 0.02) = 0.002% HN ASN 57 - HA VAL 94 21.29 +/- 2.53 0.243% * 0.3539% (0.82 1.0 0.02 0.02) = 0.002% HN SER 69 - HA VAL 94 17.92 +/- 6.20 1.127% * 0.0726% (0.17 1.0 0.02 0.02) = 0.002% HN ASN 57 - HA THR 106 20.41 +/- 4.79 0.643% * 0.0652% (0.15 1.0 0.02 0.02) = 0.001% HN LYS+ 32 - HA SER 49 14.17 +/- 1.87 0.817% * 0.0474% (0.11 1.0 0.02 0.02) = 0.001% HN SER 69 - HA PRO 59 17.12 +/- 6.32 1.440% * 0.0264% (0.06 1.0 0.02 0.02) = 0.001% HN LYS+ 60 - HA THR 106 18.47 +/- 3.80 0.614% * 0.0464% (0.11 1.0 0.02 0.02) = 0.001% HN SER 69 - HA THR 106 18.59 +/- 6.54 2.028% * 0.0134% (0.03 1.0 0.02 0.02) = 0.001% HN LYS+ 32 - HA THR 106 21.93 +/- 4.92 0.323% * 0.0606% (0.14 1.0 0.02 0.02) = 0.000% HN SER 69 - HA SER 49 17.82 +/- 4.17 0.896% * 0.0105% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 547 (8.23, 4.22, 61.70 ppm): 24 chemical-shift based assignments, quality = 0.436, support = 4.29, residual support = 21.1: O HN SER 49 - HA SER 49 2.46 +/- 0.23 59.793% * 89.4821% (0.44 10.0 4.32 21.32) = 98.764% kept HN GLY 58 - HA PRO 59 5.15 +/- 0.50 7.160% * 4.2464% (0.23 1.0 1.81 3.26) = 0.561% kept HN GLY 58 - HA SER 49 8.54 +/- 2.46 9.809% * 2.4762% (0.45 1.0 0.54 0.02) = 0.448% kept HN GLU- 45 - HA SER 49 8.15 +/- 2.18 3.791% * 2.8809% (0.12 1.0 2.27 8.37) = 0.202% kept HN LEU 67 - HA PRO 59 13.29 +/- 5.29 3.256% * 0.1871% (0.22 1.0 0.08 0.02) = 0.011% HN LEU 67 - HA SER 49 13.57 +/- 4.48 4.177% * 0.0881% (0.43 1.0 0.02 0.02) = 0.007% HN SER 49 - HA PRO 59 8.88 +/- 1.65 1.892% * 0.0461% (0.23 1.0 0.02 0.02) = 0.002% HN VAL 105 - HA SER 49 15.27 +/- 6.10 1.550% * 0.0444% (0.22 1.0 0.02 0.02) = 0.001% HN GLU- 45 - HA PRO 59 11.57 +/- 3.45 3.548% * 0.0131% (0.06 1.0 0.02 0.02) = 0.001% HN LYS+ 81 - HA PRO 59 18.46 +/- 7.34 0.740% * 0.0454% (0.22 1.0 0.02 0.02) = 0.001% HN LYS+ 81 - HA SER 49 18.46 +/- 5.23 0.334% * 0.0881% (0.43 1.0 0.02 0.02) = 0.001% HN THR 106 - HA SER 49 16.96 +/- 5.86 0.474% * 0.0409% (0.20 1.0 0.02 0.02) = 0.000% HN ASP- 115 - HA SER 49 18.55 +/- 6.40 0.522% * 0.0343% (0.17 1.0 0.02 0.02) = 0.000% HN ASP- 115 - HA PRO 59 18.59 +/- 7.61 0.786% * 0.0176% (0.09 1.0 0.02 0.02) = 0.000% HN GLU- 12 - HA SER 49 23.65 +/- 4.39 0.118% * 0.0819% (0.40 1.0 0.02 0.02) = 0.000% HN VAL 105 - HA PRO 59 17.46 +/- 3.91 0.371% * 0.0229% (0.11 1.0 0.02 0.02) = 0.000% HN VAL 94 - HA SER 49 19.08 +/- 2.07 0.155% * 0.0480% (0.23 1.0 0.02 0.02) = 0.000% HN GLN 16 - HA SER 49 20.09 +/- 3.79 0.401% * 0.0141% (0.07 1.0 0.02 0.02) = 0.000% HN VAL 94 - HA PRO 59 21.08 +/- 4.07 0.169% * 0.0247% (0.12 1.0 0.02 0.02) = 0.000% HN THR 106 - HA PRO 59 18.92 +/- 3.69 0.192% * 0.0211% (0.10 1.0 0.02 0.02) = 0.000% HN ALA 11 - HA SER 49 23.58 +/- 4.50 0.118% * 0.0311% (0.15 1.0 0.02 0.02) = 0.000% HN GLU- 12 - HA PRO 59 25.54 +/- 5.04 0.086% * 0.0422% (0.21 1.0 0.02 0.02) = 0.000% HN GLN 16 - HA PRO 59 21.77 +/- 5.84 0.472% * 0.0073% (0.04 1.0 0.02 0.02) = 0.000% HN ALA 11 - HA PRO 59 25.50 +/- 5.08 0.087% * 0.0160% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 548 (7.83, 1.39, 20.05 ppm): 6 chemical-shift based assignments, quality = 0.141, support = 2.51, residual support = 10.8: O HN ALA 93 - QB ALA 93 2.24 +/- 0.20 96.184% * 98.9426% (0.14 10.0 2.51 10.77) = 99.994% kept HN ALA 93 - QB ALA 37 10.99 +/- 3.10 2.352% * 0.0869% (0.12 1.0 0.02 0.02) = 0.002% HN LYS+ 63 - QB ALA 37 16.20 +/- 3.31 0.726% * 0.2717% (0.39 1.0 0.02 0.02) = 0.002% HN LYS+ 63 - QB ALA 93 17.87 +/- 3.46 0.279% * 0.3094% (0.44 1.0 0.02 0.02) = 0.001% HN LYS+ 55 - QB ALA 93 20.04 +/- 3.51 0.215% * 0.2074% (0.30 1.0 0.02 0.02) = 0.000% HN LYS+ 55 - QB ALA 37 19.16 +/- 3.32 0.244% * 0.1821% (0.26 1.0 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 549 (4.24, 4.23, 61.64 ppm): 2 diagonal assignments: HA PRO 59 - HA PRO 59 (0.50) kept HA SER 49 - HA SER 49 (0.25) kept Peak 550 (4.04, 4.23, 61.72 ppm): 12 chemical-shift based assignments, quality = 0.186, support = 2.89, residual support = 21.3: O HB2 SER 49 - HA SER 49 2.78 +/- 0.20 45.802% * 55.9827% (0.21 10.0 2.45 21.32) = 55.072% kept O HB3 SER 49 - HA SER 49 2.73 +/- 0.31 48.119% * 43.4674% (0.16 10.0 3.42 21.32) = 44.923% kept HB2 SER 49 - HA PRO 59 9.78 +/- 2.25 2.778% * 0.0263% (0.10 1.0 0.02 0.02) = 0.002% HB3 SER 85 - HA SER 49 17.81 +/- 4.26 0.336% * 0.1478% (0.55 1.0 0.02 0.02) = 0.001% HB3 SER 49 - HA PRO 59 10.19 +/- 2.05 1.529% * 0.0204% (0.08 1.0 0.02 0.02) = 0.001% HB THR 38 - HA SER 49 16.14 +/- 2.18 0.294% * 0.0905% (0.34 1.0 0.02 0.02) = 0.001% HB3 SER 85 - HA PRO 59 18.51 +/- 5.25 0.302% * 0.0694% (0.26 1.0 0.02 0.02) = 0.000% HB THR 38 - HA PRO 59 18.48 +/- 4.46 0.285% * 0.0425% (0.16 1.0 0.02 0.02) = 0.000% HA VAL 125 - HA SER 49 23.96 +/- 5.13 0.124% * 0.0669% (0.25 1.0 0.02 0.02) = 0.000% HA VAL 125 - HA PRO 59 23.72 +/- 5.88 0.153% * 0.0314% (0.12 1.0 0.02 0.02) = 0.000% HA VAL 13 - HA SER 49 23.45 +/- 4.36 0.113% * 0.0372% (0.14 1.0 0.02 0.02) = 0.000% HA VAL 13 - HA PRO 59 25.22 +/- 5.28 0.165% * 0.0175% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 551 (3.79, 3.78, 61.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 552 (3.34, 4.29, 61.48 ppm): 2 chemical-shift based assignments, quality = 0.23, support = 0.02, residual support = 0.02: HB3 TYR 83 - HA ILE 29 14.99 +/- 4.23 47.292% * 53.6358% (0.25 0.02 0.02) = 50.932% kept HB3 TYR 83 - HA VAL 94 14.13 +/- 4.99 52.708% * 46.3642% (0.21 0.02 0.02) = 49.068% kept Distance limit 4.60 A violated in 18 structures by 6.85 A, eliminated. Peak unassigned. Peak 553 (2.03, 4.27, 61.68 ppm): 68 chemical-shift based assignments, quality = 0.37, support = 3.06, residual support = 13.6: T HB3 GLU- 75 - HA VAL 94 13.62 +/- 6.28 7.722% * 49.3595% (0.55 10.00 1.99 1.50) = 44.916% kept T HB2 GLU- 18 - HA VAL 94 5.07 +/- 2.50 14.528% * 24.1863% (0.27 10.00 4.49 29.50) = 41.407% kept T HB3 GLU- 45 - HA SER 49 7.95 +/- 2.86 6.761% * 5.9675% (0.07 10.00 2.40 8.37) = 4.754% kept T HB3 GLU- 75 - HA PRO 59 15.81 +/- 5.93 3.100% * 8.2412% (0.13 10.00 1.38 0.23) = 3.010% kept HB3 GLU- 107 - HA THR 106 4.32 +/- 0.49 13.176% * 1.5945% (0.11 1.00 3.08 4.78) = 2.476% kept T HB2 GLU- 45 - HA SER 49 7.74 +/- 2.61 5.134% * 3.9209% (0.04 10.00 2.79 8.37) = 2.372% kept HB3 PRO 31 - HA VAL 94 10.13 +/- 3.80 2.494% * 2.0905% (0.69 1.00 0.66 0.02) = 0.614% kept T HG3 GLU- 64 - HA PRO 59 9.79 +/- 3.09 5.341% * 0.3107% (0.06 10.00 0.12 0.02) = 0.196% kept T HB3 GLU- 45 - HA PRO 59 11.58 +/- 3.10 2.496% * 0.1929% (0.21 10.00 0.02 0.02) = 0.057% T HB2 GLU- 45 - HA PRO 59 11.47 +/- 2.99 2.389% * 0.1267% (0.14 10.00 0.02 0.02) = 0.036% T HB3 GLU- 45 - HA VAL 94 16.78 +/- 3.47 0.257% * 0.8030% (0.88 10.00 0.02 0.02) = 0.024% T HB3 GLU- 54 - HA PRO 59 12.81 +/- 3.44 0.822% * 0.1874% (0.21 10.00 0.02 0.02) = 0.018% T HB2 GLU- 45 - HA VAL 94 16.73 +/- 3.25 0.238% * 0.5276% (0.58 10.00 0.02 0.02) = 0.015% HB3 LYS+ 110 - HA VAL 94 20.60 +/- 5.97 1.125% * 0.0862% (0.95 1.00 0.02 0.02) = 0.011% T HB3 GLU- 54 - HA VAL 94 22.42 +/- 4.02 0.107% * 0.7801% (0.86 10.00 0.02 0.02) = 0.010% HG2 PRO 112 - HA VAL 94 16.97 +/- 5.70 1.386% * 0.0559% (0.62 1.00 0.02 0.02) = 0.009% HB3 GLU- 10 - HA VAL 94 12.65 +/- 4.87 0.928% * 0.0697% (0.77 1.00 0.02 0.02) = 0.008% HG3 PRO 86 - HA VAL 94 14.81 +/- 3.77 0.565% * 0.0755% (0.83 1.00 0.02 0.02) = 0.005% T HB3 GLU- 54 - HA SER 49 12.69 +/- 2.08 0.654% * 0.0580% (0.06 10.00 0.02 0.02) = 0.004% HG2 PRO 116 - HA VAL 94 18.01 +/- 7.99 0.835% * 0.0423% (0.47 1.00 0.02 0.02) = 0.004% T HB3 GLU- 75 - HA THR 106 17.64 +/- 4.23 0.292% * 0.1122% (0.12 10.00 0.02 0.02) = 0.004% T HG3 GLU- 64 - HA VAL 94 19.94 +/- 4.10 0.148% * 0.2082% (0.23 10.00 0.02 0.02) = 0.004% T HB3 GLU- 10 - HA PRO 59 24.99 +/- 5.71 0.182% * 0.1673% (0.18 10.00 0.02 0.02) = 0.004% T HG3 GLU- 64 - HA THR 106 16.27 +/- 5.93 0.539% * 0.0471% (0.05 10.00 0.02 0.02) = 0.003% HG3 PRO 112 - HA VAL 94 17.03 +/- 5.68 1.147% * 0.0217% (0.24 1.00 0.02 0.02) = 0.003% T HB2 GLU- 18 - HA PRO 59 18.78 +/- 3.83 0.406% * 0.0581% (0.06 10.00 0.02 0.02) = 0.003% T HB3 GLU- 107 - HA PRO 59 20.22 +/- 4.06 0.214% * 0.1099% (0.12 10.00 0.02 0.02) = 0.003% HG2 PRO 112 - HA PRO 59 15.18 +/- 5.97 1.529% * 0.0134% (0.15 1.00 0.02 0.02) = 0.002% HB3 LYS+ 110 - HA THR 106 11.34 +/- 1.84 1.051% * 0.0195% (0.21 1.00 0.02 0.02) = 0.002% T HB2 GLU- 18 - HA THR 106 23.24 +/- 5.23 0.288% * 0.0548% (0.06 10.00 0.02 0.02) = 0.002% HB2 HIS+ 14 - HA VAL 94 11.80 +/- 2.63 0.900% * 0.0172% (0.19 1.00 0.02 0.02) = 0.002% HB3 GLU- 107 - HA VAL 94 23.81 +/- 6.22 0.294% * 0.0458% (0.50 1.00 0.02 0.02) = 0.002% HG2 PRO 112 - HA SER 49 14.65 +/- 5.62 2.917% * 0.0042% (0.05 1.00 0.02 0.02) = 0.001% T HB3 GLU- 107 - HA SER 49 18.28 +/- 6.40 0.346% * 0.0340% (0.04 10.00 0.02 0.02) = 0.001% HG2 PRO 86 - HA VAL 94 14.65 +/- 3.73 0.870% * 0.0134% (0.15 1.00 0.02 0.02) = 0.001% T HB3 GLU- 75 - HA SER 49 15.86 +/- 3.50 0.301% * 0.0368% (0.04 10.00 0.02 0.02) = 0.001% HB3 MET 118 - HA VAL 94 18.33 +/- 8.11 0.620% * 0.0172% (0.19 1.00 0.02 0.02) = 0.001% HG2 PRO 112 - HA THR 106 13.79 +/- 3.25 0.821% * 0.0127% (0.14 1.00 0.02 0.02) = 0.001% HG2 PRO 116 - HA PRO 59 18.98 +/- 7.25 0.797% * 0.0102% (0.11 1.00 0.02 0.02) = 0.001% HG3 PRO 112 - HA PRO 59 15.37 +/- 6.00 1.533% * 0.0052% (0.06 1.00 0.02 0.02) = 0.001% HB3 GLU- 54 - HA THR 106 22.61 +/- 6.73 0.423% * 0.0177% (0.19 1.00 0.02 0.02) = 0.001% HB3 PRO 31 - HA PRO 59 17.36 +/- 4.01 0.482% * 0.0152% (0.17 1.00 0.02 0.02) = 0.001% HG3 GLU- 64 - HA SER 49 10.28 +/- 3.49 4.638% * 0.0015% (0.02 1.00 0.02 0.93) = 0.001% T HB2 HIS+ 14 - HA PRO 59 23.84 +/- 5.58 0.161% * 0.0414% (0.05 10.00 0.02 0.02) = 0.001% HB3 LYS+ 110 - HA PRO 59 19.18 +/- 5.07 0.306% * 0.0207% (0.23 1.00 0.02 0.02) = 0.001% HB3 GLU- 45 - HA THR 106 19.56 +/- 6.33 0.347% * 0.0182% (0.20 1.00 0.02 0.02) = 0.001% T HB3 GLU- 10 - HA SER 49 23.12 +/- 4.64 0.105% * 0.0518% (0.06 10.00 0.02 0.02) = 0.001% HG3 PRO 112 - HA SER 49 14.81 +/- 5.66 3.140% * 0.0016% (0.02 1.00 0.02 0.02) = 0.001% HB3 PRO 31 - HA THR 106 20.93 +/- 5.44 0.285% * 0.0143% (0.16 1.00 0.02 0.02) = 0.000% HG3 PRO 86 - HA PRO 59 21.52 +/- 6.75 0.218% * 0.0181% (0.20 1.00 0.02 0.02) = 0.000% HB2 GLU- 45 - HA THR 106 19.71 +/- 6.44 0.292% * 0.0119% (0.13 1.00 0.02 0.02) = 0.000% HG3 PRO 112 - HA THR 106 13.88 +/- 2.88 0.658% * 0.0049% (0.05 1.00 0.02 0.02) = 0.000% HB3 LYS+ 110 - HA SER 49 18.35 +/- 5.14 0.493% * 0.0064% (0.07 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - HA THR 106 19.54 +/- 4.11 0.246% * 0.0096% (0.11 1.00 0.02 0.02) = 0.000% HG3 PRO 86 - HA THR 106 25.69 +/- 5.81 0.125% * 0.0171% (0.19 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HA SER 49 14.60 +/- 1.95 0.366% * 0.0047% (0.05 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - HA SER 49 19.27 +/- 6.11 0.514% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% T HB2 HIS+ 14 - HA SER 49 22.53 +/- 4.52 0.123% * 0.0128% (0.01 10.00 0.02 0.02) = 0.000% HG3 PRO 86 - HA SER 49 21.28 +/- 5.89 0.245% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% HB3 GLU- 10 - HA THR 106 29.93 +/- 7.03 0.077% * 0.0158% (0.17 1.00 0.02 0.02) = 0.000% HB3 MET 118 - HA PRO 59 20.35 +/- 6.77 0.285% * 0.0041% (0.05 1.00 0.02 0.02) = 0.000% HG2 PRO 86 - HA PRO 59 21.49 +/- 6.59 0.198% * 0.0032% (0.04 1.00 0.02 0.02) = 0.000% HB3 MET 118 - HA THR 106 22.28 +/- 4.93 0.134% * 0.0039% (0.04 1.00 0.02 0.02) = 0.000% HB2 GLU- 18 - HA SER 49 16.55 +/- 2.00 0.256% * 0.0018% (0.02 1.00 0.02 0.02) = 0.000% HG2 PRO 86 - HA THR 106 25.70 +/- 5.66 0.151% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% HB2 HIS+ 14 - HA THR 106 28.78 +/- 6.12 0.077% * 0.0039% (0.04 1.00 0.02 0.02) = 0.000% HG2 PRO 86 - HA SER 49 21.13 +/- 6.15 0.246% * 0.0010% (0.01 1.00 0.02 0.02) = 0.000% HB3 MET 118 - HA SER 49 20.78 +/- 5.70 0.155% * 0.0013% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 554 (1.96, 4.30, 61.72 ppm): 36 chemical-shift based assignments, quality = 0.396, support = 0.642, residual support = 0.564: T HB VAL 73 - HA VAL 94 16.65 +/- 8.34 7.201% * 69.6445% (0.37 10.00 0.58 0.68) = 66.532% kept HG3 PRO 31 - HA ILE 29 5.84 +/- 1.58 13.583% * 13.2844% (0.54 1.00 0.76 0.11) = 23.939% kept HB2 GLU- 75 - HA VAL 94 13.69 +/- 5.90 6.295% * 6.7199% (0.16 1.00 1.28 1.50) = 5.612% kept HB2 LYS+ 108 - HA THR 106 6.49 +/- 1.06 8.409% * 1.3071% (0.12 1.00 0.33 0.02) = 1.458% kept T HB VAL 73 - HA THR 106 19.00 +/- 5.72 1.616% * 2.2038% (0.34 10.00 0.02 0.02) = 0.472% kept HB3 GLU- 109 - HA ILE 29 18.01 +/- 6.46 4.294% * 0.5646% (0.87 1.00 0.02 0.02) = 0.322% kept HB3 GLU- 109 - HA THR 106 9.10 +/- 2.18 6.307% * 0.2490% (0.38 1.00 0.02 0.02) = 0.208% kept HB3 LYS+ 55 - HA ILE 29 12.59 +/- 3.69 4.240% * 0.3261% (0.50 1.00 0.02 0.02) = 0.183% kept HG3 PRO 104 - HA THR 106 7.11 +/- 1.24 6.404% * 0.2034% (0.31 1.00 0.02 0.02) = 0.173% kept HG2 PRO 112 - HA ILE 29 14.59 +/- 4.97 4.877% * 0.2485% (0.38 1.00 0.02 0.02) = 0.161% kept HB2 GLU- 75 - HA ILE 29 13.33 +/- 5.08 5.574% * 0.2162% (0.33 1.00 0.02 0.02) = 0.160% kept HB3 GLU- 109 - HA VAL 94 20.89 +/- 6.84 4.149% * 0.2735% (0.42 1.00 0.02 0.02) = 0.151% kept HB VAL 13 - HA VAL 94 11.88 +/- 3.47 2.506% * 0.2575% (0.40 1.00 0.02 0.02) = 0.086% HG3 PRO 116 - HA ILE 29 18.20 +/- 5.87 1.204% * 0.5166% (0.80 1.00 0.02 0.02) = 0.082% HG3 PRO 31 - HA VAL 94 11.63 +/- 3.36 2.728% * 0.1692% (0.26 1.00 0.02 0.02) = 0.061% HB VAL 73 - HA ILE 29 16.13 +/- 4.59 0.917% * 0.4996% (0.77 1.00 0.02 0.02) = 0.061% HG3 PRO 116 - HA VAL 94 18.49 +/- 7.71 1.665% * 0.2502% (0.39 1.00 0.02 0.02) = 0.055% HB VAL 13 - HA ILE 29 17.98 +/- 3.81 0.594% * 0.5317% (0.82 1.00 0.02 0.02) = 0.042% HB2 LYS+ 108 - HA VAL 94 22.08 +/- 6.34 3.090% * 0.0861% (0.13 1.00 0.02 0.02) = 0.035% HG3 PRO 104 - HA ILE 29 17.11 +/- 3.55 0.505% * 0.4612% (0.71 1.00 0.02 0.02) = 0.031% HG2 PRO 112 - HA VAL 94 16.97 +/- 5.70 1.670% * 0.1204% (0.19 1.00 0.02 0.02) = 0.027% HG2 PRO 112 - HA THR 106 13.79 +/- 3.25 1.515% * 0.1096% (0.17 1.00 0.02 0.02) = 0.022% HB2 PRO 116 - HA ILE 29 18.31 +/- 6.26 1.753% * 0.0889% (0.14 1.00 0.02 0.02) = 0.021% HB2 GLU- 10 - HA VAL 94 12.89 +/- 4.85 2.878% * 0.0430% (0.07 1.00 0.02 0.02) = 0.016% HG3 PRO 31 - HA THR 106 20.23 +/- 5.94 0.659% * 0.1541% (0.24 1.00 0.02 0.02) = 0.013% HB2 LYS+ 108 - HA ILE 29 18.57 +/- 5.13 0.566% * 0.1778% (0.27 1.00 0.02 0.02) = 0.013% HB3 LYS+ 55 - HA THR 106 20.91 +/- 5.59 0.655% * 0.1438% (0.22 1.00 0.02 0.02) = 0.013% HG3 PRO 116 - HA THR 106 19.09 +/- 3.84 0.369% * 0.2278% (0.35 1.00 0.02 0.02) = 0.011% HB2 PRO 116 - HA VAL 94 18.32 +/- 7.80 1.872% * 0.0430% (0.07 1.00 0.02 0.02) = 0.011% HB2 GLU- 75 - HA THR 106 17.81 +/- 4.00 0.494% * 0.0954% (0.15 1.00 0.02 0.02) = 0.006% HB3 LYS+ 55 - HA VAL 94 21.58 +/- 3.19 0.256% * 0.1579% (0.24 1.00 0.02 0.02) = 0.005% HG3 PRO 104 - HA VAL 94 23.76 +/- 3.31 0.181% * 0.2234% (0.34 1.00 0.02 0.02) = 0.005% HB2 GLU- 10 - HA ILE 29 18.91 +/- 3.82 0.431% * 0.0889% (0.14 1.00 0.02 0.02) = 0.005% HB VAL 13 - HA THR 106 29.48 +/- 6.05 0.144% * 0.2345% (0.36 1.00 0.02 0.02) = 0.004% HB2 PRO 116 - HA THR 106 20.24 +/- 4.12 0.280% * 0.0392% (0.06 1.00 0.02 0.02) = 0.001% HB2 GLU- 10 - HA THR 106 30.04 +/- 7.23 0.125% * 0.0392% (0.06 1.00 0.02 0.02) = 0.001% Distance limit 4.68 A violated in 0 structures by 0.03 A, kept. Peak 555 (1.04, 0.89, 20.35 ppm): 1 chemical-shift based assignment, quality = 0.539, support = 0.02, residual support = 0.02: HG3 LYS+ 20 - QG2 VAL 125 20.26 +/- 4.00 100.000% *100.0000% (0.54 0.02 0.02) = 100.000% kept Distance limit 4.22 A violated in 20 structures by 16.04 A, eliminated. Peak unassigned. Peak 556 (0.87, 2.09, 20.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 557 (0.84, 4.27, 61.72 ppm): 32 chemical-shift based assignments, quality = 0.313, support = 3.98, residual support = 58.6: O T QG1 VAL 94 - HA VAL 94 2.63 +/- 0.36 38.456% * 63.8959% (0.34 10.0 10.00 4.31 66.32) = 83.836% kept T QD2 LEU 17 - HA VAL 94 5.49 +/- 1.99 13.887% * 33.6918% (0.18 1.0 10.00 2.26 18.67) = 15.963% kept QD1 ILE 29 - HA PRO 59 8.44 +/- 2.84 3.588% * 1.0477% (0.15 1.0 1.00 0.75 0.02) = 0.128% kept QD1 LEU 90 - HA VAL 94 8.53 +/- 2.96 9.646% * 0.0763% (0.41 1.0 1.00 0.02 0.02) = 0.025% QG2 VAL 13 - HA VAL 94 9.16 +/- 3.03 3.288% * 0.1699% (0.90 1.0 1.00 0.02 0.02) = 0.019% QG1 VAL 13 - HA VAL 94 10.30 +/- 2.79 1.870% * 0.1101% (0.58 1.0 1.00 0.02 0.02) = 0.007% QD1 ILE 29 - HA SER 49 5.69 +/- 1.50 10.940% * 0.0153% (0.08 1.0 1.00 0.02 0.02) = 0.006% HG2 LYS+ 117 - HA VAL 94 18.82 +/- 8.77 0.482% * 0.1477% (0.78 1.0 1.00 0.02 0.02) = 0.002% QG2 ILE 100 - HA PRO 59 11.27 +/- 3.31 3.444% * 0.0178% (0.09 1.0 1.00 0.02 0.02) = 0.002% QG2 ILE 100 - HA SER 49 9.29 +/- 3.76 6.084% * 0.0097% (0.05 1.0 1.00 0.02 2.57) = 0.002% QD1 ILE 29 - HA VAL 94 12.70 +/- 2.14 0.518% * 0.1101% (0.58 1.0 1.00 0.02 0.02) = 0.002% T QG1 VAL 94 - HA THR 106 19.41 +/- 4.73 0.366% * 0.1546% (0.08 1.0 10.00 0.02 0.02) = 0.002% QG2 ILE 100 - HA THR 106 11.34 +/- 3.03 1.608% * 0.0169% (0.09 1.0 1.00 0.02 0.02) = 0.001% QD1 ILE 29 - HA THR 106 14.38 +/- 3.45 0.642% * 0.0267% (0.14 1.0 1.00 0.02 0.02) = 0.001% T QD2 LEU 17 - HA THR 106 19.64 +/- 4.79 0.179% * 0.0815% (0.04 1.0 10.00 0.02 0.02) = 0.000% QG2 ILE 100 - HA VAL 94 16.27 +/- 1.79 0.202% * 0.0700% (0.37 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 117 - HA THR 106 21.70 +/- 5.28 0.371% * 0.0357% (0.19 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 117 - HA PRO 59 20.00 +/- 7.06 0.320% * 0.0375% (0.20 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 117 - HA SER 49 20.13 +/- 6.40 0.584% * 0.0205% (0.11 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 13 - HA PRO 59 20.49 +/- 4.53 0.184% * 0.0431% (0.23 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 17 - HA PRO 59 15.89 +/- 4.09 0.850% * 0.0085% (0.05 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 13 - HA PRO 59 20.92 +/- 5.06 0.238% * 0.0279% (0.15 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 94 - HA PRO 59 16.80 +/- 4.26 0.345% * 0.0162% (0.09 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 90 - HA THR 106 21.10 +/- 6.33 0.229% * 0.0185% (0.10 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 13 - HA THR 106 24.07 +/- 4.92 0.093% * 0.0411% (0.22 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 13 - HA SER 49 18.86 +/- 3.60 0.157% * 0.0235% (0.12 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 90 - HA SER 49 17.26 +/- 4.76 0.302% * 0.0106% (0.06 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 90 - HA PRO 59 18.98 +/- 4.01 0.158% * 0.0194% (0.10 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 94 - HA SER 49 15.04 +/- 2.48 0.277% * 0.0089% (0.05 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 13 - HA SER 49 19.37 +/- 4.05 0.158% * 0.0153% (0.08 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 13 - HA THR 106 24.36 +/- 5.20 0.081% * 0.0267% (0.14 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 17 - HA SER 49 14.16 +/- 2.93 0.454% * 0.0047% (0.02 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 558 (0.70, 4.26, 61.76 ppm): 44 chemical-shift based assignments, quality = 0.503, support = 3.98, residual support = 63.9: O QG2 VAL 94 - HA VAL 94 2.52 +/- 0.39 32.790% * 77.2654% (0.51 10.0 4.06 66.32) = 95.193% kept QD1 ILE 19 - HA VAL 94 6.49 +/- 2.29 8.954% * 5.2626% (0.58 1.0 1.20 0.64) = 1.770% kept QG2 ILE 48 - HA SER 49 4.95 +/- 0.75 6.008% * 6.2530% (0.17 1.0 4.78 54.49) = 1.412% kept HG12 ILE 19 - HA VAL 94 7.26 +/- 2.50 3.490% * 4.7398% (0.48 1.0 1.31 0.64) = 0.622% kept QG2 ILE 101 - HA SER 49 8.20 +/- 4.29 5.158% * 2.2207% (0.18 1.0 1.60 7.11) = 0.430% kept QG2 ILE 48 - HA PRO 59 6.72 +/- 1.84 6.035% * 1.5825% (0.17 1.0 1.20 0.02) = 0.359% kept QG2 THR 96 - HA VAL 94 7.36 +/- 0.93 2.937% * 1.4579% (0.81 1.0 0.24 0.31) = 0.161% kept QG2 ILE 68 - HA PRO 59 14.46 +/- 5.55 3.355% * 0.2678% (0.11 1.0 0.32 0.02) = 0.034% QG2 ILE 101 - HA THR 106 9.07 +/- 2.29 2.029% * 0.0374% (0.25 1.0 0.02 0.02) = 0.003% QG2 ILE 68 - HA THR 106 15.56 +/- 6.29 2.702% * 0.0227% (0.15 1.0 0.02 0.02) = 0.002% QD1 ILE 68 - HA VAL 94 14.80 +/- 5.92 1.852% * 0.0197% (0.13 1.0 0.02 0.02) = 0.001% QG2 ILE 68 - HA VAL 94 16.46 +/- 5.72 0.409% * 0.0773% (0.51 1.0 0.02 0.02) = 0.001% HG LEU 74 - HA VAL 94 15.30 +/- 5.44 0.417% * 0.0670% (0.44 1.0 0.02 0.02) = 0.001% QG2 ILE 48 - HA VAL 94 14.75 +/- 3.13 0.225% * 0.1200% (0.79 1.0 0.02 0.02) = 0.001% QG2 ILE 101 - HA VAL 94 14.61 +/- 2.06 0.210% * 0.1274% (0.84 1.0 0.02 0.02) = 0.001% QG2 THR 96 - HA THR 106 17.12 +/- 4.06 0.681% * 0.0361% (0.24 1.0 0.02 0.02) = 0.001% QG2 ILE 101 - HA PRO 59 10.87 +/- 3.06 0.843% * 0.0279% (0.18 1.0 0.02 0.02) = 0.001% QG1 VAL 40 - HA PRO 59 12.87 +/- 4.36 4.763% * 0.0049% (0.03 1.0 0.02 0.02) = 0.001% QD1 ILE 68 - HA THR 106 14.88 +/- 5.98 3.762% * 0.0058% (0.04 1.0 0.02 0.02) = 0.001% HG LEU 74 - HA PRO 59 15.77 +/- 6.17 1.328% * 0.0147% (0.10 1.0 0.02 0.02) = 0.001% QG1 VAL 40 - HA VAL 94 12.49 +/- 3.04 0.617% * 0.0223% (0.15 1.0 0.02 0.02) = 0.001% QG2 ILE 48 - HA THR 106 14.20 +/- 3.94 0.345% * 0.0352% (0.23 1.0 0.02 0.02) = 0.000% QD1 ILE 19 - HA SER 49 11.87 +/- 1.97 0.511% * 0.0191% (0.13 1.0 0.02 0.02) = 0.000% QD1 ILE 68 - HA PRO 59 13.02 +/- 5.04 2.165% * 0.0043% (0.03 1.0 0.02 0.02) = 0.000% QG2 THR 96 - HA SER 49 13.42 +/- 2.59 0.317% * 0.0268% (0.18 1.0 0.02 0.02) = 0.000% QG2 THR 96 - HA PRO 59 15.38 +/- 3.24 0.261% * 0.0270% (0.18 1.0 0.02 0.02) = 0.000% QG1 VAL 62 - HA SER 49 8.62 +/- 2.00 1.511% * 0.0043% (0.03 1.0 0.02 0.81) = 0.000% HG LEU 74 - HA THR 106 18.15 +/- 5.09 0.312% * 0.0197% (0.13 1.0 0.02 0.02) = 0.000% QD1 ILE 19 - HA PRO 59 13.85 +/- 2.36 0.318% * 0.0192% (0.13 1.0 0.02 0.02) = 0.000% QD1 ILE 19 - HA THR 106 18.74 +/- 3.55 0.237% * 0.0257% (0.17 1.0 0.02 0.02) = 0.000% QG1 VAL 62 - HA THR 106 14.51 +/- 5.37 1.035% * 0.0058% (0.04 1.0 0.02 0.02) = 0.000% QG2 ILE 68 - HA SER 49 15.19 +/- 3.74 0.321% * 0.0168% (0.11 1.0 0.02 0.02) = 0.000% QG2 VAL 94 - HA THR 106 19.62 +/- 4.41 0.208% * 0.0227% (0.15 1.0 0.02 0.02) = 0.000% QG2 VAL 94 - HA PRO 59 16.70 +/- 4.02 0.252% * 0.0169% (0.11 1.0 0.02 0.02) = 0.000% QG1 VAL 62 - HA PRO 59 8.92 +/- 1.43 0.966% * 0.0043% (0.03 1.0 0.02 0.02) = 0.000% QG1 VAL 40 - HA SER 49 11.50 +/- 2.48 0.824% * 0.0049% (0.03 1.0 0.02 0.02) = 0.000% HG LEU 74 - HA SER 49 16.37 +/- 3.91 0.260% * 0.0146% (0.10 1.0 0.02 0.02) = 0.000% QG2 VAL 94 - HA SER 49 15.06 +/- 2.09 0.215% * 0.0168% (0.11 1.0 0.02 0.02) = 0.000% HG12 ILE 19 - HA SER 49 15.00 +/- 2.06 0.218% * 0.0157% (0.10 1.0 0.02 0.02) = 0.000% QG1 VAL 62 - HA VAL 94 16.28 +/- 3.29 0.153% * 0.0197% (0.13 1.0 0.02 0.02) = 0.000% HG12 ILE 19 - HA THR 106 22.77 +/- 4.20 0.140% * 0.0212% (0.14 1.0 0.02 0.02) = 0.000% HG12 ILE 19 - HA PRO 59 17.25 +/- 2.69 0.149% * 0.0158% (0.10 1.0 0.02 0.02) = 0.000% QD1 ILE 68 - HA SER 49 13.74 +/- 3.58 0.547% * 0.0043% (0.03 1.0 0.02 0.02) = 0.000% QG1 VAL 40 - HA THR 106 19.03 +/- 4.61 0.170% * 0.0065% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 559 (0.60, 0.86, 20.27 ppm): 3 chemical-shift based assignments, quality = 0.221, support = 0.455, residual support = 0.829: QG2 VAL 122 - QG2 VAL 125 5.53 +/- 1.87 81.446% * 91.6179% (0.22 0.46 0.84) = 99.077% kept QG2 ILE 48 - QG2 VAL 125 15.69 +/- 3.64 12.449% * 2.8857% (0.16 0.02 0.02) = 0.477% kept QD1 LEU 23 - QG2 VAL 125 16.73 +/- 3.11 6.105% * 5.4964% (0.30 0.02 0.02) = 0.446% kept Distance limit 3.94 A violated in 11 structures by 1.81 A, kept. Peak 560 (0.24, 0.88, 20.23 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 561 (8.96, 1.14, 19.88 ppm): 6 chemical-shift based assignments, quality = 0.246, support = 2.99, residual support = 2.25: HN LEU 17 - QB ALA 33 4.38 +/- 2.84 41.119% * 49.6045% (0.24 3.16 2.65) = 62.109% kept HN ILE 19 - QB ALA 33 5.00 +/- 1.60 25.084% * 48.2034% (0.26 2.78 1.64) = 36.819% kept HN THR 96 - QB ALA 33 7.91 +/- 2.53 20.090% * 1.5811% (0.10 0.25 0.02) = 0.967% kept HN MET 97 - QB ALA 33 8.94 +/- 2.13 7.411% * 0.3628% (0.28 0.02 0.02) = 0.082% HN ARG+ 22 - QB ALA 33 11.69 +/- 1.55 2.468% * 0.1545% (0.12 0.02 0.02) = 0.012% HN PHE 21 - QB ALA 33 9.36 +/- 0.83 3.828% * 0.0937% (0.07 0.02 0.02) = 0.011% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 562 (8.78, 1.15, 19.89 ppm): 4 chemical-shift based assignments, quality = 0.209, support = 3.39, residual support = 7.92: HN PHE 34 - QB ALA 33 3.44 +/- 0.18 74.921% * 85.7384% (0.21 3.54 8.29) = 95.533% kept HN THR 95 - QB ALA 33 6.94 +/- 2.24 22.440% * 13.3253% (0.30 0.38 0.02) = 4.447% kept HN SER 69 - QB ALA 33 16.52 +/- 4.45 1.616% * 0.6003% (0.25 0.02 0.02) = 0.014% HN VAL 62 - QB ALA 33 16.60 +/- 2.42 1.024% * 0.3361% (0.14 0.02 0.02) = 0.005% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 563 (8.20, 1.14, 19.89 ppm): 8 chemical-shift based assignments, quality = 0.251, support = 3.84, residual support = 9.92: O HN ALA 33 - QB ALA 33 2.19 +/- 0.17 74.214% * 99.1418% (0.25 10.0 3.85 9.92) = 99.927% kept HN VAL 94 - QB ALA 33 6.65 +/- 2.26 11.914% * 0.3374% (0.20 1.0 0.08 0.02) = 0.055% HN ALA 11 - QB ALA 33 8.42 +/- 4.74 11.240% * 0.1034% (0.26 1.0 0.02 0.02) = 0.016% HN LYS+ 117 - QB ALA 33 15.82 +/- 5.54 0.602% * 0.1195% (0.30 1.0 0.02 0.02) = 0.001% HN ASN 119 - QB ALA 33 14.79 +/- 5.47 0.819% * 0.0801% (0.20 1.0 0.02 0.02) = 0.001% HN GLU- 45 - QB ALA 33 12.24 +/- 1.93 0.577% * 0.1110% (0.28 1.0 0.02 0.02) = 0.001% HN SER 49 - QB ALA 33 14.34 +/- 1.91 0.513% * 0.0217% (0.05 1.0 0.02 0.02) = 0.000% HN VAL 105 - QB ALA 33 21.62 +/- 3.42 0.121% * 0.0850% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 564 (4.95, 1.14, 19.89 ppm): 4 chemical-shift based assignments, quality = 0.26, support = 2.38, residual support = 9.92: O HA ALA 33 - QB ALA 33 2.13 +/- 0.01 96.754% * 99.7235% (0.26 10.0 2.38 9.92) = 99.998% kept HA MET 97 - QB ALA 33 9.91 +/- 2.39 2.194% * 0.0535% (0.14 1.0 0.02 0.02) = 0.001% HA HIS+ 98 - QB ALA 33 11.85 +/- 2.14 0.805% * 0.1194% (0.31 1.0 0.02 0.02) = 0.001% HA ILE 101 - QB ALA 33 16.61 +/- 2.09 0.248% * 0.1036% (0.27 1.0 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 565 (4.49, 1.15, 19.90 ppm): 7 chemical-shift based assignments, quality = 0.301, support = 2.65, residual support = 20.2: HA LYS+ 32 - QB ALA 33 3.94 +/- 0.13 83.894% * 96.5643% (0.30 2.65 20.26) = 99.875% kept HA SER 77 - QB ALA 33 15.36 +/- 3.76 5.213% * 0.7496% (0.31 0.02 0.02) = 0.048% HA CYS 123 - QB ALA 33 18.33 +/- 4.85 3.695% * 0.7496% (0.31 0.02 0.02) = 0.034% HB THR 79 - QB ALA 33 14.93 +/- 4.39 4.300% * 0.4925% (0.20 0.02 0.02) = 0.026% HA ILE 100 - QB ALA 33 16.24 +/- 1.86 1.380% * 0.4272% (0.18 0.02 0.02) = 0.007% HA MET 126 - QB ALA 33 23.78 +/- 5.28 0.745% * 0.5896% (0.24 0.02 0.02) = 0.005% HA GLN 102 - QB ALA 33 19.70 +/- 2.12 0.771% * 0.4272% (0.18 0.02 0.02) = 0.004% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 566 (4.32, 1.38, 19.93 ppm): 18 chemical-shift based assignments, quality = 0.57, support = 1.41, residual support = 10.5: O T HA ALA 93 - QB ALA 93 2.13 +/- 0.02 60.526% * 85.9058% (0.58 10.0 10.00 1.43 10.77) = 96.878% kept T HA ALA 93 - QB ALA 11 10.00 +/- 4.69 13.694% * 11.5197% (0.22 1.0 10.00 0.72 0.02) = 2.939% kept HA ASP- 36 - QB ALA 37 4.50 +/- 0.44 6.974% * 1.1108% (0.08 1.0 1.00 1.92 22.19) = 0.144% kept T HA ALA 93 - QB ALA 37 11.14 +/- 3.59 5.015% * 0.2578% (0.17 1.0 10.00 0.02 0.02) = 0.024% T HA ILE 29 - QB ALA 93 13.11 +/- 2.48 0.431% * 0.7948% (0.54 1.0 10.00 0.02 0.02) = 0.006% HA ASP- 36 - QB ALA 93 9.46 +/- 2.97 8.051% * 0.0386% (0.26 1.0 1.00 0.02 0.02) = 0.006% T HA ILE 29 - QB ALA 37 15.22 +/- 1.72 0.211% * 0.2385% (0.16 1.0 10.00 0.02 0.02) = 0.001% HA CYS 121 - QB ALA 93 13.87 +/- 5.85 1.089% * 0.0215% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB3 CYS 121 - QB ALA 93 14.09 +/- 6.00 1.024% * 0.0133% (0.09 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 36 - QB ALA 11 12.12 +/- 4.06 0.932% * 0.0143% (0.10 1.0 1.00 0.02 0.02) = 0.000% HA ILE 29 - QB ALA 11 15.90 +/- 3.93 0.358% * 0.0295% (0.20 1.0 1.00 0.02 0.02) = 0.000% HA CYS 121 - QB ALA 37 15.75 +/- 4.12 0.434% * 0.0064% (0.04 1.0 1.00 0.02 0.02) = 0.000% HA CYS 121 - QB ALA 11 17.18 +/- 5.27 0.296% * 0.0080% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA THR 106 - QB ALA 93 21.59 +/- 4.24 0.101% * 0.0192% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB3 CYS 121 - QB ALA 37 15.47 +/- 4.34 0.431% * 0.0040% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB3 CYS 121 - QB ALA 11 17.22 +/- 5.44 0.304% * 0.0049% (0.03 1.0 1.00 0.02 0.02) = 0.000% HA THR 106 - QB ALA 11 25.43 +/- 5.75 0.062% * 0.0071% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA THR 106 - QB ALA 37 23.43 +/- 3.85 0.068% * 0.0058% (0.04 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 567 (3.86, 3.85, 61.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 568 (3.53, 3.52, 61.26 ppm): 1 diagonal assignment: HA LYS+ 44 - HA LYS+ 44 (0.95) kept Peak 569 (2.14, 3.52, 61.29 ppm): 13 chemical-shift based assignments, quality = 0.701, support = 1.71, residual support = 11.8: HB VAL 47 - HA LYS+ 44 4.27 +/- 1.20 41.909% * 31.5054% (0.78 1.50 8.45) = 57.673% kept HG2 GLU- 45 - HA LYS+ 44 5.73 +/- 1.01 24.184% * 34.1278% (0.57 2.24 19.24) = 36.051% kept HG2 PRO 112 - HA LYS+ 44 14.01 +/- 4.94 4.327% * 20.5827% (0.86 0.88 0.02) = 3.890% kept HG2 GLU- 64 - HA LYS+ 44 11.16 +/- 3.64 5.485% * 4.7064% (0.72 0.24 0.02) = 1.128% kept HB3 PRO 35 - HA LYS+ 44 13.49 +/- 3.25 3.367% * 6.6705% (0.45 0.55 0.02) = 0.981% kept HG3 GLU- 64 - HA LYS+ 44 10.64 +/- 3.39 5.649% * 0.5010% (0.93 0.02 0.02) = 0.124% kept HA1 GLY 58 - HA LYS+ 44 10.38 +/- 2.75 7.247% * 0.1295% (0.24 0.02 0.02) = 0.041% HB3 GLU- 75 - HA LYS+ 44 13.79 +/- 3.49 2.616% * 0.3550% (0.66 0.02 0.02) = 0.041% HB2 ASP- 28 - HA LYS+ 44 13.34 +/- 2.01 1.731% * 0.4510% (0.84 0.02 0.02) = 0.034% HB3 LYS+ 78 - HA LYS+ 44 17.20 +/- 4.37 0.987% * 0.4757% (0.88 0.02 0.02) = 0.021% HG2 PRO 104 - HA LYS+ 44 17.64 +/- 4.34 0.863% * 0.1888% (0.35 0.02 0.02) = 0.007% HB VAL 105 - HA LYS+ 44 19.88 +/- 4.00 0.637% * 0.2068% (0.38 0.02 0.02) = 0.006% HB VAL 87 - HA LYS+ 44 18.55 +/- 4.83 0.997% * 0.0995% (0.18 0.02 0.02) = 0.004% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 570 (1.89, 1.15, 19.91 ppm): 11 chemical-shift based assignments, quality = 0.359, support = 2.15, residual support = 6.56: HB3 GLN 16 - QB ALA 33 5.31 +/- 3.06 36.001% * 53.8055% (0.36 2.36 10.38) = 53.729% kept HG2 GLU- 18 - QB ALA 33 5.08 +/- 2.63 37.945% * 43.8055% (0.36 1.92 2.14) = 46.105% kept HB2 PRO 112 - QB ALA 33 15.95 +/- 4.15 3.687% * 0.3815% (0.30 0.02 0.02) = 0.039% HG2 PRO 112 - QB ALA 33 15.61 +/- 4.33 9.512% * 0.1207% (0.10 0.02 0.02) = 0.032% HB3 CYS 123 - QB ALA 33 18.36 +/- 5.14 2.290% * 0.4565% (0.36 0.02 0.02) = 0.029% HG3 LYS+ 120 - QB ALA 33 15.78 +/- 4.94 3.001% * 0.2825% (0.22 0.02 0.02) = 0.024% HB3 ARG+ 53 - QB ALA 33 18.28 +/- 3.23 1.094% * 0.4177% (0.33 0.02 0.02) = 0.013% HB3 GLN 102 - QB ALA 33 19.81 +/- 2.10 1.225% * 0.3013% (0.24 0.02 0.02) = 0.010% HD3 LYS+ 63 - QB ALA 33 18.98 +/- 3.33 1.413% * 0.2088% (0.16 0.02 0.02) = 0.008% HB2 LEU 23 - QB ALA 33 15.64 +/- 1.17 2.787% * 0.1037% (0.08 0.02 0.02) = 0.008% HB3 GLU- 56 - QB ALA 33 19.64 +/- 3.89 1.046% * 0.1161% (0.09 0.02 0.02) = 0.003% Distance limit 4.11 A violated in 3 structures by 0.58 A, kept. Peak 571 (1.68, 1.41, 19.78 ppm): 8 chemical-shift based assignments, quality = 0.775, support = 0.0637, residual support = 0.02: HG13 ILE 19 - QB ALA 93 7.91 +/- 1.83 28.674% * 32.4182% (0.86 1.00 0.08 0.02) = 67.391% kept HG3 ARG+ 84 - QB ALA 93 10.92 +/- 5.58 25.617% * 5.9554% (0.67 1.00 0.02 0.02) = 11.060% kept HB3 LYS+ 81 - QB ALA 93 13.00 +/- 5.82 13.177% * 6.2399% (0.70 1.00 0.02 0.02) = 5.961% kept HB3 MET 97 - QB ALA 93 8.79 +/- 1.49 18.204% * 4.4119% (0.50 1.00 0.02 0.02) = 5.823% kept T HB ILE 100 - QB ALA 93 17.51 +/- 2.39 2.219% * 34.9371% (0.39 10.00 0.02 0.02) = 5.620% kept HD3 LYS+ 55 - QB ALA 93 20.27 +/- 4.20 3.125% * 7.7927% (0.88 1.00 0.02 0.02) = 1.765% kept HB3 LYS+ 66 - QB ALA 93 15.02 +/- 4.33 6.785% * 3.2037% (0.36 1.00 0.02 0.02) = 1.576% kept HB3 MET 126 - QB ALA 93 22.71 +/- 6.24 2.200% * 5.0411% (0.57 1.00 0.02 0.02) = 0.804% kept Distance limit 4.11 A violated in 14 structures by 2.05 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. Peak 572 (1.71, 1.15, 20.01 ppm): 3 chemical-shift based assignments, quality = 0.625, support = 3.75, residual support = 10.3: T HB2 GLN 16 - QB ALA 33 5.50 +/- 2.93 56.518% * 99.4087% (0.63 10.00 3.76 10.38) = 99.583% kept HG13 ILE 19 - QB ALA 33 6.03 +/- 2.06 41.290% * 0.5689% (0.10 1.00 0.74 1.64) = 0.416% kept HB ILE 48 - QB ALA 33 14.91 +/- 2.18 2.193% * 0.0223% (0.14 1.00 0.02 0.02) = 0.001% Distance limit 4.55 A violated in 0 structures by 0.16 A, kept. Peak 573 (1.62, 4.25, 61.41 ppm): 18 chemical-shift based assignments, quality = 0.769, support = 0.0758, residual support = 0.02: HG LEU 23 - HA PRO 59 10.68 +/- 3.02 9.468% * 39.7457% (0.86 0.12 0.02) = 54.019% kept HB VAL 122 - HA PRO 59 16.88 +/- 6.23 6.787% * 7.0619% (0.89 0.02 0.02) = 6.880% kept HB ILE 68 - HA PRO 59 16.21 +/- 6.12 6.612% * 7.0619% (0.89 0.02 0.02) = 6.702% kept HG12 ILE 101 - HA PRO 59 12.44 +/- 3.73 6.586% * 7.0150% (0.89 0.02 0.02) = 6.632% kept HG LEU 43 - HA PRO 59 13.46 +/- 3.92 5.556% * 7.0619% (0.89 0.02 0.02) = 5.632% kept HB3 ARG+ 22 - HA PRO 59 14.35 +/- 3.23 3.940% * 8.5631% (0.22 0.10 0.02) = 4.842% kept HG3 LYS+ 78 - HA PRO 59 19.06 +/- 7.09 4.704% * 6.5335% (0.83 0.02 0.02) = 4.411% kept HD3 LYS+ 32 - HA PRO 59 17.16 +/- 4.77 6.152% * 2.1845% (0.28 0.02 0.02) = 1.929% kept HG LEU 43 - HA VAL 94 11.56 +/- 2.63 8.536% * 1.4859% (0.19 0.02 0.02) = 1.821% kept HG2 LYS+ 110 - HA PRO 59 19.23 +/- 5.91 2.334% * 4.2928% (0.54 0.02 0.02) = 1.438% kept HG3 LYS+ 78 - HA VAL 94 16.20 +/- 5.11 6.526% * 1.3747% (0.17 0.02 0.02) = 1.288% kept HB ILE 68 - HA VAL 94 18.75 +/- 6.79 5.259% * 1.4859% (0.19 0.02 0.02) = 1.122% kept HB VAL 122 - HA VAL 94 17.67 +/- 5.75 4.040% * 1.4859% (0.19 0.02 0.02) = 0.862% kept HD3 LYS+ 32 - HA VAL 94 10.45 +/- 2.11 10.483% * 0.4596% (0.06 0.02 0.02) = 0.692% kept HG2 LYS+ 110 - HA VAL 94 21.17 +/- 5.96 5.023% * 0.9033% (0.11 0.02 0.02) = 0.651% kept HG12 ILE 101 - HA VAL 94 17.26 +/- 2.73 2.352% * 1.4760% (0.19 0.02 0.02) = 0.498% kept HG LEU 23 - HA VAL 94 16.45 +/- 1.47 1.824% * 1.4372% (0.18 0.02 0.02) = 0.376% kept HB3 ARG+ 22 - HA VAL 94 13.41 +/- 1.24 3.818% * 0.3713% (0.05 0.02 0.02) = 0.204% kept Distance limit 4.54 A violated in 13 structures by 1.73 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. Peak 574 (1.41, 4.32, 61.41 ppm): 13 chemical-shift based assignments, quality = 0.224, support = 0.355, residual support = 2.31: HD3 LYS+ 20 - HA ILE 29 5.75 +/- 1.59 33.005% * 40.7639% (0.20 0.42 3.01) = 76.374% kept HG13 ILE 100 - HA ILE 29 13.29 +/- 3.63 7.981% * 34.1894% (0.33 0.21 0.02) = 15.490% kept HG LEU 67 - HA ILE 29 14.43 +/- 5.53 13.287% * 3.3104% (0.34 0.02 0.02) = 2.497% kept QG2 THR 38 - HA ILE 29 10.93 +/- 2.35 9.316% * 2.3879% (0.24 0.02 0.02) = 1.263% kept HD3 LYS+ 44 - HA ILE 29 12.48 +/- 2.83 5.783% * 3.0832% (0.31 0.02 0.02) = 1.012% kept HG3 LYS+ 55 - HA ILE 29 12.67 +/- 3.81 8.291% * 1.7967% (0.18 0.02 0.02) = 0.846% kept QB ALA 93 - HA ILE 29 13.11 +/- 2.48 4.105% * 3.2019% (0.33 0.02 0.02) = 0.746% kept QB ALA 37 - HA ILE 29 15.22 +/- 1.72 2.220% * 3.6585% (0.37 0.02 0.02) = 0.461% kept QB ALA 91 - HA ILE 29 15.33 +/- 2.93 2.935% * 2.6804% (0.27 0.02 0.02) = 0.447% kept HD3 LYS+ 113 - HA ILE 29 18.01 +/- 5.10 2.761% * 1.9420% (0.20 0.02 0.02) = 0.304% kept HG3 LYS+ 113 - HA ILE 29 17.47 +/- 5.33 2.962% * 1.5175% (0.15 0.02 0.02) = 0.255% kept HG LEU 90 - HA ILE 29 17.48 +/- 4.79 3.602% * 0.8218% (0.08 0.02 0.02) = 0.168% kept HG13 ILE 68 - HA ILE 29 16.76 +/- 5.63 3.750% * 0.6464% (0.07 0.02 0.02) = 0.138% kept Distance limit 4.30 A violated in 7 structures by 1.02 A, kept. Peak 575 (1.32, 1.16, 19.85 ppm): 3 chemical-shift based assignments, quality = 0.175, support = 0.02, residual support = 0.02: QG2 THR 46 - QB ALA 33 9.30 +/- 1.82 71.854% * 55.3726% (0.19 0.02 0.02) = 85.828% kept QB ALA 103 - QB ALA 33 17.99 +/- 2.37 16.175% * 29.1975% (0.10 0.02 0.02) = 10.187% kept HB2 LYS+ 55 - QB ALA 33 18.95 +/- 2.95 11.971% * 15.4299% (0.05 0.02 0.02) = 3.985% kept Distance limit 3.74 A violated in 19 structures by 5.42 A, eliminated. Peak unassigned. Peak 576 (1.23, 1.23, 19.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 577 (1.15, 1.14, 19.89 ppm): 1 diagonal assignment: QB ALA 33 - QB ALA 33 (0.31) kept Peak 578 (1.03, 1.02, 20.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 579 (0.86, 1.15, 19.88 ppm): 6 chemical-shift based assignments, quality = 0.201, support = 0.02, residual support = 0.02: QD1 LEU 90 - QB ALA 33 9.21 +/- 3.66 24.480% * 29.8014% (0.28 0.02 0.02) = 44.797% kept QG2 VAL 13 - QB ALA 33 5.93 +/- 3.44 44.916% * 12.2517% (0.11 0.02 0.02) = 33.790% kept QG2 ILE 100 - QB ALA 33 14.82 +/- 1.69 5.560% * 29.7352% (0.28 0.02 0.02) = 10.152% kept HG2 LYS+ 117 - QB ALA 33 15.60 +/- 6.52 13.973% * 5.8977% (0.06 0.02 0.02) = 5.060% kept QG1 VAL 80 - QB ALA 33 11.83 +/- 3.02 8.026% * 6.6348% (0.06 0.02 0.02) = 3.270% kept QG2 VAL 125 - QB ALA 33 17.77 +/- 4.20 3.045% * 15.6792% (0.15 0.02 0.02) = 2.931% kept Distance limit 4.12 A violated in 5 structures by 1.08 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. Peak 581 (0.75, 3.52, 61.28 ppm): 5 chemical-shift based assignments, quality = 0.829, support = 1.43, residual support = 20.8: O HG3 LYS+ 44 - HA LYS+ 44 2.69 +/- 0.69 57.637% * 92.9828% (0.84 10.0 1.41 21.40) = 97.435% kept QG2 ILE 48 - HA LYS+ 44 5.79 +/- 1.46 20.528% * 6.8207% (0.39 1.0 2.24 0.02) = 2.546% kept QG1 VAL 40 - HA LYS+ 44 6.17 +/- 1.90 17.204% * 0.0454% (0.29 1.0 0.02 7.04) = 0.014% QD1 ILE 68 - HA LYS+ 44 12.35 +/- 3.08 3.553% * 0.0502% (0.32 1.0 0.02 0.02) = 0.003% HG3 LYS+ 66 - HA LYS+ 44 11.81 +/- 3.03 1.076% * 0.1010% (0.64 1.0 0.02 0.02) = 0.002% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 582 (0.74, 1.15, 20.06 ppm): 7 chemical-shift based assignments, quality = 0.485, support = 0.02, residual support = 0.02: QG1 VAL 40 - QB ALA 33 10.65 +/- 1.60 22.444% * 17.1841% (0.51 0.02 0.02) = 26.549% kept QD1 ILE 68 - QB ALA 33 13.66 +/- 4.42 15.816% * 18.1658% (0.54 0.02 0.02) = 19.777% kept HG3 LYS+ 66 - QB ALA 33 15.52 +/- 4.34 9.099% * 24.5213% (0.73 0.02 0.02) = 15.359% kept HG3 LYS+ 44 - QB ALA 33 11.96 +/- 2.28 15.914% * 13.1618% (0.39 0.02 0.02) = 14.419% kept QG2 ILE 48 - QB ALA 33 12.42 +/- 2.13 14.965% * 13.1427% (0.39 0.02 0.02) = 13.538% kept HG LEU 74 - QB ALA 33 14.41 +/- 3.80 11.496% * 6.9556% (0.21 0.02 0.02) = 5.504% kept QG2 ILE 101 - QB ALA 33 13.53 +/- 2.35 10.267% * 6.8686% (0.20 0.02 0.02) = 4.854% kept Distance limit 4.52 A violated in 19 structures by 3.63 A, eliminated. Peak unassigned. Peak 584 (0.70, 0.70, 19.86 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 585 (8.34, 4.13, 61.06 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 586 (8.24, 1.35, 19.51 ppm): 11 chemical-shift based assignments, quality = 0.257, support = 1.94, residual support = 6.14: O HN ALA 11 - QB ALA 11 2.63 +/- 0.38 42.371% * 61.7466% (0.10 10.0 2.03 7.32) = 71.408% kept HN GLU- 12 - QB ALA 11 3.07 +/- 0.59 29.666% * 34.6052% (0.66 1.0 1.73 3.24) = 28.020% kept HN VAL 94 - QB ALA 11 10.20 +/- 4.72 13.386% * 1.3880% (0.18 1.0 0.25 0.02) = 0.507% kept HN GLN 16 - QB ALA 11 7.12 +/- 2.23 12.117% * 0.1365% (0.22 1.0 0.02 0.02) = 0.045% HN ASP- 115 - QB ALA 11 18.10 +/- 7.32 1.471% * 0.2589% (0.42 1.0 0.02 0.02) = 0.010% HN LEU 67 - QB ALA 11 18.30 +/- 3.73 0.287% * 0.3923% (0.64 1.0 0.02 0.02) = 0.003% HN LYS+ 81 - QB ALA 11 17.71 +/- 4.80 0.249% * 0.3923% (0.64 1.0 0.02 0.02) = 0.003% HN SER 49 - QB ALA 11 19.20 +/- 4.05 0.185% * 0.3204% (0.53 1.0 0.02 0.02) = 0.002% HN GLY 58 - QB ALA 11 21.28 +/- 4.54 0.124% * 0.3694% (0.61 1.0 0.02 0.02) = 0.001% HN THR 106 - QB ALA 11 25.85 +/- 5.48 0.081% * 0.2906% (0.48 1.0 0.02 0.02) = 0.001% HN VAL 105 - QB ALA 11 25.89 +/- 4.18 0.062% * 0.0998% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 587 (4.26, 1.35, 19.48 ppm): 24 chemical-shift based assignments, quality = 0.541, support = 1.94, residual support = 7.31: O HA ALA 11 - QB ALA 11 2.13 +/- 0.01 72.652% * 90.4666% (0.54 10.0 1.93 7.32) = 98.878% kept HA GLU- 10 - QB ALA 11 4.00 +/- 0.09 11.054% * 5.8808% (0.25 1.0 2.74 6.79) = 0.978% kept HA VAL 94 - QB ALA 11 10.75 +/- 4.48 3.801% * 2.3860% (0.34 1.0 0.81 0.02) = 0.136% kept HA GLU- 18 - QB ALA 11 9.72 +/- 3.68 5.373% * 0.0183% (0.11 1.0 0.02 0.02) = 0.001% HA ASN 119 - QB ALA 11 16.13 +/- 7.78 0.756% * 0.1007% (0.59 1.0 0.02 0.02) = 0.001% HA ASN 76 - QB ALA 11 17.53 +/- 4.78 0.515% * 0.0987% (0.57 1.0 0.02 0.02) = 0.001% HA LEU 90 - QB ALA 11 12.34 +/- 5.04 1.390% * 0.0322% (0.19 1.0 0.02 0.02) = 0.001% HA VAL 122 - QB ALA 11 18.65 +/- 5.66 1.094% * 0.0392% (0.23 1.0 0.02 0.02) = 0.001% HA SER 85 - QB ALA 11 15.70 +/- 5.48 0.503% * 0.0633% (0.37 1.0 0.02 0.02) = 0.000% HA GLU- 75 - QB ALA 11 17.10 +/- 4.45 0.277% * 0.1007% (0.59 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - QB ALA 11 15.99 +/- 4.44 0.418% * 0.0633% (0.37 1.0 0.02 0.02) = 0.000% HA GLU- 107 - QB ALA 11 24.81 +/- 6.58 0.108% * 0.1007% (0.59 1.0 0.02 0.02) = 0.000% HA GLU- 56 - QB ALA 11 22.64 +/- 5.01 0.097% * 0.1023% (0.59 1.0 0.02 0.02) = 0.000% HA GLU- 54 - QB ALA 11 22.64 +/- 6.20 0.228% * 0.0429% (0.25 1.0 0.02 0.02) = 0.000% HA GLU- 64 - QB ALA 11 21.73 +/- 4.14 0.098% * 0.0987% (0.57 1.0 0.02 0.02) = 0.000% HA VAL 65 - QB ALA 11 20.65 +/- 4.05 0.120% * 0.0717% (0.42 1.0 0.02 0.02) = 0.000% HA ALA 42 - QB ALA 11 16.16 +/- 4.26 0.329% * 0.0260% (0.15 1.0 0.02 0.02) = 0.000% HA PRO 59 - QB ALA 11 21.57 +/- 4.34 0.115% * 0.0717% (0.42 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - QB ALA 11 20.98 +/- 4.72 0.122% * 0.0633% (0.37 1.0 0.02 0.02) = 0.000% HB3 CYS 121 - QB ALA 11 17.22 +/- 5.44 0.392% * 0.0183% (0.11 1.0 0.02 0.02) = 0.000% HA PRO 52 - QB ALA 11 21.85 +/- 5.32 0.111% * 0.0633% (0.37 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - QB ALA 11 23.36 +/- 5.97 0.158% * 0.0429% (0.25 1.0 0.02 0.02) = 0.000% HB3 SER 49 - QB ALA 11 20.66 +/- 4.29 0.136% * 0.0277% (0.16 1.0 0.02 0.02) = 0.000% HA SER 49 - QB ALA 11 20.05 +/- 4.11 0.151% * 0.0207% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 588 (4.13, 4.13, 60.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 608 (1.38, 4.28, 61.15 ppm): 12 chemical-shift based assignments, quality = 0.0585, support = 0.02, residual support = 0.02: HG13 ILE 68 - HA PRO 59 15.65 +/- 5.92 10.187% * 13.2577% (0.07 0.02 0.02) = 16.839% kept HG2 LYS+ 78 - HA PRO 59 19.53 +/- 7.21 8.637% * 14.4902% (0.08 0.02 0.02) = 15.604% kept QG2 THR 39 - HA PRO 59 14.22 +/- 3.64 8.345% * 14.6521% (0.08 0.02 0.02) = 15.246% kept HB3 LYS+ 20 - HA PRO 59 15.55 +/- 3.39 6.865% * 10.7346% (0.06 0.02 0.02) = 9.189% kept HB3 LEU 17 - HA PRO 59 19.29 +/- 5.93 9.056% * 7.7776% (0.04 0.02 0.02) = 8.782% kept HD3 LYS+ 20 - HA PRO 59 15.21 +/- 3.09 7.198% * 7.1956% (0.04 0.02 0.02) = 6.458% kept HG3 ARG+ 22 - HA PRO 59 14.50 +/- 3.05 8.478% * 6.0774% (0.03 0.02 0.02) = 6.425% kept HG3 LYS+ 81 - HA PRO 59 20.27 +/- 8.03 7.680% * 6.0774% (0.03 0.02 0.02) = 5.820% kept HG13 ILE 100 - HA PRO 59 13.79 +/- 4.46 14.907% * 2.9255% (0.02 0.02 0.02) = 5.437% kept QB ALA 11 - HA PRO 59 21.57 +/- 4.34 3.706% * 11.2975% (0.06 0.02 0.02) = 5.221% kept HG LEU 67 - HA PRO 59 14.53 +/- 5.52 11.195% * 2.5889% (0.01 0.02 0.02) = 3.614% kept QB ALA 93 - HA PRO 59 18.71 +/- 3.26 3.746% * 2.9255% (0.02 0.02 0.02) = 1.366% kept Distance limit 3.89 A violated in 17 structures by 4.00 A, eliminated. Peak unassigned. Peak 610 (1.40, 4.20, 61.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 614 (1.36, 1.36, 19.50 ppm): 1 diagonal assignment: QB ALA 11 - QB ALA 11 (0.63) kept Peak 637 (0.96, 0.96, 19.53 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 641 (0.83, 4.13, 61.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 652 (0.55, 0.94, 61.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 660 (9.67, 4.27, 60.54 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 673 (8.47, 1.37, 18.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 674 (8.29, 1.37, 18.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 675 (7.77, 1.43, 18.94 ppm): 5 chemical-shift based assignments, quality = 0.663, support = 0.02, residual support = 0.02: HN ALA 37 - QB ALA 91 10.33 +/- 3.31 32.738% * 25.6922% (0.79 0.02 0.02) = 44.697% kept HN VAL 87 - QB ALA 91 8.69 +/- 2.89 37.221% * 10.9447% (0.33 0.02 0.02) = 21.648% kept HN SER 124 - QB ALA 91 18.31 +/- 6.24 13.169% * 26.8002% (0.82 0.02 0.02) = 18.754% kept HN VAL 125 - QB ALA 91 20.09 +/- 5.60 6.188% * 24.5208% (0.75 0.02 0.02) = 8.063% kept HN THR 46 - QB ALA 91 15.04 +/- 3.46 10.685% * 12.0421% (0.37 0.02 0.02) = 6.837% kept Distance limit 3.50 A violated in 16 structures by 3.54 A, eliminated. Peak unassigned. Peak 676 (4.42, 4.26, 60.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 677 (4.39, 1.43, 18.95 ppm): 15 chemical-shift based assignments, quality = 0.929, support = 0.998, residual support = 0.993: O HA ALA 91 - QB ALA 91 2.13 +/- 0.02 72.648% * 91.4352% (0.93 10.0 1.00 1.00 1.00) = 99.739% kept T HA ALA 37 - QB ALA 91 10.87 +/- 3.64 2.095% * 7.1060% (0.71 1.0 10.00 0.10 0.02) = 0.224% kept HA SER 88 - QB ALA 91 7.06 +/- 1.84 5.141% * 0.1916% (0.97 1.0 1.00 0.02 0.02) = 0.015% HA PRO 86 - QB ALA 91 9.87 +/- 3.34 7.898% * 0.0726% (0.37 1.0 1.00 0.02 0.02) = 0.009% HA HIS+ 14 - QB ALA 91 10.66 +/- 4.66 7.798% * 0.0482% (0.25 1.0 1.00 0.02 0.02) = 0.006% HA THR 95 - QB ALA 91 8.57 +/- 1.53 1.730% * 0.1615% (0.82 1.0 1.00 0.02 0.02) = 0.004% HA PRO 112 - QB ALA 91 17.10 +/- 5.92 0.790% * 0.1017% (0.52 1.0 1.00 0.02 0.02) = 0.001% HA PRO 116 - QB ALA 91 15.93 +/- 6.47 0.860% * 0.0867% (0.44 1.0 1.00 0.02 0.02) = 0.001% HA SER 27 - QB ALA 91 18.68 +/- 3.11 0.158% * 0.1477% (0.75 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 60 - QB ALA 91 19.82 +/- 3.75 0.182% * 0.1173% (0.60 1.0 1.00 0.02 0.02) = 0.000% HA TRP 51 - QB ALA 91 19.67 +/- 4.24 0.158% * 0.1094% (0.56 1.0 1.00 0.02 0.02) = 0.000% HA ASN 57 - QB ALA 91 20.50 +/- 3.05 0.102% * 0.1677% (0.85 1.0 1.00 0.02 0.02) = 0.000% HB THR 61 - QB ALA 91 18.64 +/- 3.48 0.216% * 0.0659% (0.34 1.0 1.00 0.02 0.02) = 0.000% HA PRO 104 - QB ALA 91 22.66 +/- 4.30 0.098% * 0.1404% (0.71 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 26 - QB ALA 91 19.17 +/- 3.09 0.127% * 0.0482% (0.25 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 678 (4.26, 4.25, 60.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 679 (4.24, 1.37, 18.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 680 (4.08, 4.26, 60.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 689 (1.46, 4.38, 60.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 690 (1.37, 4.34, 60.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 691 (1.42, 1.42, 19.01 ppm): 1 diagonal assignment: QB ALA 91 - QB ALA 91 (0.98) kept Peak 698 (8.60, 1.56, 18.49 ppm): 4 chemical-shift based assignments, quality = 0.643, support = 2.64, residual support = 12.7: HN THR 39 - QB ALA 42 3.40 +/- 1.02 65.489% * 93.3725% (0.64 2.69 12.96) = 98.070% kept HN VAL 80 - QB ALA 42 10.72 +/- 5.65 21.516% * 5.0805% (0.60 0.16 0.02) = 1.753% kept HN LYS+ 20 - QB ALA 42 9.21 +/- 2.13 8.150% * 1.0652% (0.99 0.02 0.02) = 0.139% kept HN VAL 73 - QB ALA 42 13.72 +/- 3.94 4.845% * 0.4818% (0.45 0.02 0.02) = 0.037% Distance limit 4.49 A violated in 0 structures by 0.02 A, kept. Peak 699 (8.00, 1.56, 18.43 ppm): 4 chemical-shift based assignments, quality = 0.71, support = 4.64, residual support = 21.8: HN LEU 43 - QB ALA 42 2.58 +/- 0.39 97.727% * 98.8283% (0.71 4.64 21.84) = 99.992% kept HN SER 27 - QB ALA 42 14.65 +/- 2.50 1.046% * 0.3085% (0.51 0.02 0.02) = 0.003% HN LYS+ 111 - QB ALA 42 15.97 +/- 3.72 0.926% * 0.3085% (0.51 0.02 0.02) = 0.003% HN MET 126 - QB ALA 42 20.37 +/- 4.36 0.301% * 0.5547% (0.92 0.02 0.02) = 0.002% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 700 (7.74, 1.56, 18.48 ppm): 4 chemical-shift based assignments, quality = 0.643, support = 3.6, residual support = 16.8: O HN ALA 42 - QB ALA 42 2.18 +/- 0.10 81.121% * 95.7628% (0.64 10.0 3.63 16.96) = 99.067% kept HN ALA 37 - QB ALA 42 7.42 +/- 2.47 18.167% * 4.0224% (0.72 1.0 0.75 0.02) = 0.932% kept HN SER 124 - QB ALA 42 17.12 +/- 4.26 0.438% * 0.1017% (0.68 1.0 0.02 0.02) = 0.001% HN VAL 125 - QB ALA 42 18.50 +/- 4.10 0.274% * 0.1131% (0.76 1.0 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 701 (4.23, 1.56, 18.49 ppm): 18 chemical-shift based assignments, quality = 0.989, support = 3.23, residual support = 17.0: O HA ALA 42 - QB ALA 42 2.13 +/- 0.01 63.337% * 98.9921% (0.99 10.0 3.23 16.96) = 99.972% kept HA ASN 119 - QB ALA 42 13.22 +/- 6.12 16.400% * 0.0408% (0.41 1.0 0.02 0.02) = 0.011% HA GLU- 56 - QB ALA 42 13.13 +/- 5.03 8.335% * 0.0372% (0.37 1.0 0.02 0.02) = 0.005% HA GLU- 18 - QB ALA 42 9.33 +/- 2.71 2.067% * 0.0957% (0.96 1.0 0.02 0.02) = 0.003% HA GLU- 54 - QB ALA 42 13.85 +/- 5.01 1.182% * 0.0957% (0.96 1.0 0.02 0.02) = 0.002% HA SER 49 - QB ALA 42 10.01 +/- 1.74 0.866% * 0.0972% (0.97 1.0 0.02 0.02) = 0.001% HA LYS+ 108 - QB ALA 42 17.41 +/- 5.09 0.760% * 0.0957% (0.96 1.0 0.02 0.02) = 0.001% HA PRO 59 - QB ALA 42 12.75 +/- 3.03 0.803% * 0.0758% (0.76 1.0 0.02 0.02) = 0.001% HA GLU- 10 - QB ALA 42 14.21 +/- 4.54 0.611% * 0.0957% (0.96 1.0 0.02 0.02) = 0.001% HA GLU- 109 - QB ALA 42 16.97 +/- 4.92 0.552% * 0.0861% (0.86 1.0 0.02 0.02) = 0.001% HB3 SER 49 - QB ALA 42 10.73 +/- 1.82 0.659% * 0.0441% (0.44 1.0 0.02 0.02) = 0.000% HA ASN 76 - QB ALA 42 12.42 +/- 3.30 0.616% * 0.0445% (0.44 1.0 0.02 0.02) = 0.000% HA GLU- 75 - QB ALA 42 11.80 +/- 2.87 1.243% * 0.0174% (0.17 1.0 0.02 0.02) = 0.000% HA ALA 11 - QB ALA 42 14.69 +/- 3.99 0.408% * 0.0522% (0.52 1.0 0.02 0.02) = 0.000% HA ASP- 82 - QB ALA 42 12.79 +/- 4.45 1.005% * 0.0174% (0.17 1.0 0.02 0.02) = 0.000% HA GLU- 12 - QB ALA 42 15.03 +/- 3.41 0.307% * 0.0562% (0.56 1.0 0.02 0.02) = 0.000% HA GLU- 64 - QB ALA 42 11.80 +/- 2.84 0.647% * 0.0153% (0.15 1.0 0.02 0.02) = 0.000% HA GLU- 107 - QB ALA 42 19.21 +/- 4.88 0.202% * 0.0408% (0.41 1.0 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 702 (4.03, 1.56, 18.52 ppm): 6 chemical-shift based assignments, quality = 0.266, support = 0.963, residual support = 2.53: HA THR 38 - QB ALA 42 4.43 +/- 1.82 37.278% * 43.0247% (0.30 0.75 2.61) = 59.131% kept HB THR 38 - QB ALA 42 5.66 +/- 1.82 20.243% * 50.5596% (0.19 1.37 2.61) = 37.733% kept HB3 SER 85 - QB ALA 42 8.84 +/- 5.86 28.097% * 2.4047% (0.62 0.02 0.02) = 2.491% kept HA VAL 13 - QB ALA 42 14.56 +/- 3.87 3.859% * 2.5534% (0.66 0.02 0.02) = 0.363% kept HB3 SER 49 - QB ALA 42 10.73 +/- 1.82 5.260% * 0.8065% (0.21 0.02 0.02) = 0.156% kept HB THR 95 - QB ALA 42 11.45 +/- 1.25 5.263% * 0.6510% (0.17 0.02 0.02) = 0.126% kept Distance limit 4.78 A violated in 0 structures by 0.13 A, kept. Peak 705 (1.56, 1.56, 18.48 ppm): 1 diagonal assignment: QB ALA 42 - QB ALA 42 (0.99) kept Peak 707 (1.37, 4.22, 18.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 708 (1.16, 1.56, 18.54 ppm): 7 chemical-shift based assignments, quality = 0.726, support = 3.68, residual support = 21.8: HB2 LEU 43 - QB ALA 42 4.30 +/- 0.57 58.421% * 97.8666% (0.73 3.68 21.84) = 99.764% kept QB ALA 33 - QB ALA 42 9.01 +/- 1.92 10.716% * 0.5070% (0.69 0.02 0.02) = 0.095% HG3 PRO 59 - QB ALA 42 12.99 +/- 2.63 4.022% * 0.6402% (0.88 0.02 0.02) = 0.045% HG3 LYS+ 32 - QB ALA 42 8.88 +/- 2.74 14.653% * 0.1654% (0.23 0.02 0.02) = 0.042% HB2 LEU 74 - QB ALA 42 11.52 +/- 3.22 6.406% * 0.2490% (0.34 0.02 0.02) = 0.028% QG2 THR 106 - QB ALA 42 16.20 +/- 4.60 2.459% * 0.4557% (0.62 0.02 0.02) = 0.020% HD3 LYS+ 111 - QB ALA 42 15.68 +/- 4.06 3.323% * 0.1162% (0.16 0.02 0.02) = 0.007% Distance limit 4.41 A violated in 0 structures by 0.19 A, kept. Peak 710 (1.07, 1.56, 18.56 ppm): 1 chemical-shift based assignment, quality = 0.596, support = 0.02, residual support = 0.02: QG2 THR 95 - QB ALA 42 9.76 +/- 1.11 100.000% *100.0000% (0.60 0.02 0.02) = 100.000% kept Distance limit 4.63 A violated in 20 structures by 5.12 A, eliminated. Peak unassigned. Peak 712 (0.93, 1.56, 18.58 ppm): 15 chemical-shift based assignments, quality = 0.327, support = 1.92, residual support = 1.04: QG2 VAL 40 - QB ALA 42 5.47 +/- 0.73 15.210% * 58.3071% (0.17 2.73 1.51) = 68.513% kept QG2 VAL 80 - QB ALA 42 8.70 +/- 4.70 14.450% * 19.2318% (0.80 0.19 0.02) = 21.469% kept QG1 VAL 47 - QB ALA 42 6.99 +/- 1.25 9.837% * 6.0737% (0.21 0.23 0.02) = 4.616% kept QD1 LEU 17 - QB ALA 42 7.65 +/- 2.13 8.488% * 1.8707% (0.73 0.02 0.02) = 1.227% kept HB2 ARG+ 84 - QB ALA 42 10.93 +/- 4.75 5.074% * 1.9908% (0.78 0.02 0.02) = 0.780% kept HG12 ILE 68 - QB ALA 42 13.04 +/- 3.98 4.429% * 2.1566% (0.85 0.02 0.02) = 0.738% kept QG2 VAL 62 - QB ALA 42 7.96 +/- 2.41 7.022% * 1.0497% (0.41 0.02 0.02) = 0.569% kept QG2 ILE 29 - QB ALA 42 7.45 +/- 1.62 8.451% * 0.7356% (0.29 0.02 0.02) = 0.480% kept HG3 LYS+ 117 - QB ALA 42 14.65 +/- 6.24 5.550% * 0.8094% (0.32 0.02 0.02) = 0.347% kept QD1 LEU 67 - QB ALA 42 9.66 +/- 2.80 5.817% * 0.6656% (0.26 0.02 0.02) = 0.299% kept QG2 VAL 87 - QB ALA 42 10.44 +/- 4.72 8.587% * 0.4268% (0.17 0.02 0.02) = 0.283% kept QG2 VAL 73 - QB ALA 42 11.41 +/- 3.24 4.479% * 0.8094% (0.32 0.02 0.02) = 0.280% kept HG3 LYS+ 110 - QB ALA 42 17.17 +/- 4.39 1.033% * 2.1375% (0.84 0.02 0.02) = 0.171% kept QG2 VAL 105 - QB ALA 42 15.91 +/- 3.22 0.858% * 1.9341% (0.76 0.02 0.02) = 0.128% kept QG1 VAL 105 - QB ALA 42 16.67 +/- 3.12 0.714% * 1.8013% (0.71 0.02 0.02) = 0.099% Distance limit 4.65 A violated in 0 structures by 0.03 A, kept. Peak 715 (0.39, 3.87, 59.82 ppm): 2 chemical-shift based assignments, quality = 0.861, support = 5.25, residual support = 24.6: T QD1 ILE 48 - HA GLU- 45 3.16 +/- 0.87 59.942% * 83.4469% (0.86 10.00 5.42 24.57) = 88.295% kept HG12 ILE 48 - HA GLU- 45 4.36 +/- 1.65 40.058% * 16.5531% (0.86 1.00 3.97 24.57) = 11.705% kept Distance limit 4.35 A violated in 0 structures by 0.04 A, kept. Peak 716 (8.37, 1.31, 18.21 ppm): 4 chemical-shift based assignments, quality = 0.579, support = 3.12, residual support = 9.04: O HN ALA 103 - QB ALA 103 2.59 +/- 0.36 93.680% * 99.6069% (0.58 10.0 3.12 9.04) = 99.992% kept HN GLU- 109 - QB ALA 103 12.29 +/- 2.42 3.528% * 0.0864% (0.50 1.0 0.02 0.02) = 0.003% HN LYS+ 108 - QB ALA 103 11.03 +/- 1.60 2.097% * 0.1425% (0.83 1.0 0.02 0.02) = 0.003% HN GLY 71 - QB ALA 103 17.86 +/- 5.72 0.696% * 0.1642% (0.95 1.0 0.02 0.02) = 0.001% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 717 (8.23, 3.87, 59.76 ppm): 11 chemical-shift based assignments, quality = 0.557, support = 6.02, residual support = 55.3: O HN GLU- 45 - HA GLU- 45 2.80 +/- 0.12 56.353% * 55.8068% (0.37 10.0 6.10 74.77) = 70.637% kept HN SER 49 - HA GLU- 45 4.81 +/- 1.87 30.145% * 43.3188% (1.00 1.0 5.83 8.37) = 29.330% kept HN GLY 58 - HA GLU- 45 10.09 +/- 2.89 5.593% * 0.1435% (0.96 1.0 0.02 0.02) = 0.018% HN LEU 67 - HA GLU- 45 12.14 +/- 2.66 1.660% * 0.1334% (0.89 1.0 0.02 0.02) = 0.005% HN ASP- 115 - HA GLU- 45 17.15 +/- 7.42 3.257% * 0.0413% (0.28 1.0 0.02 0.02) = 0.003% HN LYS+ 81 - HA GLU- 45 16.59 +/- 5.11 0.917% * 0.1334% (0.89 1.0 0.02 0.02) = 0.003% HN VAL 94 - HA GLU- 45 17.45 +/- 3.01 0.530% * 0.0962% (0.64 1.0 0.02 0.02) = 0.001% HN GLU- 12 - HA GLU- 45 21.94 +/- 4.90 0.334% * 0.1191% (0.80 1.0 0.02 0.02) = 0.001% HN VAL 105 - HA GLU- 45 17.86 +/- 4.50 0.433% * 0.0902% (0.60 1.0 0.02 0.02) = 0.001% HN THR 106 - HA GLU- 45 19.07 +/- 5.56 0.504% * 0.0507% (0.34 1.0 0.02 0.02) = 0.001% HN ALA 11 - HA GLU- 45 21.86 +/- 5.49 0.276% * 0.0667% (0.45 1.0 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 718 (8.26, 3.69, 59.69 ppm): 10 chemical-shift based assignments, quality = 0.392, support = 5.62, residual support = 66.8: O HN LYS+ 81 - HA LYS+ 81 2.81 +/- 0.07 87.796% * 98.8839% (0.39 10.0 5.62 66.79) = 99.984% kept HN ASP- 115 - HA LYS+ 81 18.87 +/- 5.56 1.721% * 0.2186% (0.87 1.0 0.02 0.02) = 0.004% HN ASN 89 - HA LYS+ 81 14.08 +/- 4.09 3.772% * 0.0989% (0.39 1.0 0.02 0.02) = 0.004% HN GLN 16 - HA LYS+ 81 17.24 +/- 6.78 1.271% * 0.2036% (0.81 1.0 0.02 0.02) = 0.003% HN LEU 67 - HA LYS+ 81 13.84 +/- 2.49 1.060% * 0.0989% (0.39 1.0 0.02 0.02) = 0.001% HN GLY 58 - HA LYS+ 81 18.49 +/- 7.07 1.061% * 0.0752% (0.30 1.0 0.02 0.02) = 0.001% HN ASP- 28 - HA LYS+ 81 18.94 +/- 6.81 1.769% * 0.0340% (0.13 1.0 0.02 0.02) = 0.001% HN GLU- 12 - HA LYS+ 81 20.56 +/- 6.40 0.481% * 0.1249% (0.49 1.0 0.02 0.02) = 0.001% HN THR 106 - HA LYS+ 81 24.40 +/- 6.39 0.261% * 0.2129% (0.84 1.0 0.02 0.02) = 0.001% HN SER 49 - HA LYS+ 81 18.31 +/- 5.18 0.808% * 0.0491% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 719 (4.53, 1.30, 18.21 ppm): 5 chemical-shift based assignments, quality = 0.934, support = 2.81, residual support = 9.04: O HA ALA 103 - QB ALA 103 2.12 +/- 0.02 96.408% * 99.8328% (0.93 10.0 2.81 9.04) = 99.999% kept HB THR 79 - QB ALA 103 17.84 +/- 6.04 2.413% * 0.0160% (0.15 1.0 0.02 0.02) = 0.000% HB THR 46 - QB ALA 103 15.52 +/- 3.54 0.451% * 0.0669% (0.63 1.0 0.02 0.02) = 0.000% HA LYS+ 55 - QB ALA 103 15.69 +/- 3.72 0.521% * 0.0258% (0.24 1.0 0.02 0.02) = 0.000% HA LEU 17 - QB ALA 103 19.81 +/- 3.71 0.208% * 0.0586% (0.55 1.0 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 720 (4.50, 4.38, 18.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 721 (4.25, 4.36, 18.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 722 (3.87, 3.87, 59.81 ppm): 1 diagonal assignment: HA GLU- 45 - HA GLU- 45 (0.95) kept Peak 723 (3.76, 1.30, 18.20 ppm): 2 chemical-shift based assignments, quality = 0.752, support = 3.39, residual support = 14.7: T HD3 PRO 104 - QB ALA 103 3.36 +/- 0.97 98.096% * 99.9414% (0.75 10.00 3.39 14.69) = 99.999% kept HA LEU 43 - QB ALA 103 15.90 +/- 2.46 1.904% * 0.0586% (0.44 1.00 0.02 0.02) = 0.001% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 724 (3.70, 3.69, 59.64 ppm): 1 diagonal assignment: HA LYS+ 81 - HA LYS+ 81 (0.94) kept Peak 725 (3.61, 1.31, 18.21 ppm): 2 chemical-shift based assignments, quality = 0.24, support = 2.93, residual support = 14.7: T HD2 PRO 104 - QB ALA 103 3.42 +/- 0.48 91.898% * 97.6253% (0.24 10.00 2.93 14.69) = 99.786% kept T HD2 PRO 112 - QB ALA 103 12.90 +/- 4.47 8.102% * 2.3747% (0.58 10.00 0.02 0.02) = 0.214% kept Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 726 (2.05, 3.87, 59.76 ppm): 16 chemical-shift based assignments, quality = 0.803, support = 4.77, residual support = 74.3: O HB2 GLU- 45 - HA GLU- 45 2.70 +/- 0.28 33.457% * 66.1258% (0.99 10.0 4.90 74.77) = 65.666% kept O HB3 GLU- 45 - HA GLU- 45 2.56 +/- 0.28 37.899% * 29.9110% (0.45 10.0 4.60 74.77) = 33.647% kept HG2 PRO 112 - HA GLU- 45 13.62 +/- 6.48 6.764% * 2.7836% (0.68 1.0 1.22 2.57) = 0.559% kept HB VAL 62 - HA GLU- 45 7.18 +/- 4.31 4.591% * 0.8741% (0.37 1.0 0.70 9.59) = 0.119% kept HA1 GLY 58 - HA GLU- 45 9.33 +/- 2.65 9.596% * 0.0096% (0.14 1.0 0.02 0.02) = 0.003% HG3 GLU- 64 - HA GLU- 45 9.05 +/- 3.40 2.044% * 0.0217% (0.32 1.0 0.02 0.02) = 0.001% HB3 GLU- 54 - HA GLU- 45 14.30 +/- 3.37 1.530% * 0.0274% (0.41 1.0 0.02 0.02) = 0.001% HB3 LYS+ 110 - HA GLU- 45 18.07 +/- 6.14 0.762% * 0.0510% (0.76 1.0 0.02 0.02) = 0.001% HG3 PRO 86 - HA GLU- 45 18.88 +/- 5.84 0.388% * 0.0631% (0.94 1.0 0.02 0.02) = 0.001% HB3 GLU- 75 - HA GLU- 45 14.53 +/- 2.85 0.299% * 0.0471% (0.70 1.0 0.02 0.02) = 0.000% HB ILE 101 - HA GLU- 45 12.75 +/- 3.80 0.651% * 0.0185% (0.28 1.0 0.02 0.02) = 0.000% HB3 PRO 35 - HA GLU- 45 15.37 +/- 4.19 1.052% * 0.0104% (0.16 1.0 0.02 0.15) = 0.000% HB3 PRO 31 - HA GLU- 45 14.82 +/- 2.75 0.276% * 0.0166% (0.25 1.0 0.02 0.02) = 0.000% HB3 GLU- 10 - HA GLU- 45 21.49 +/- 5.78 0.165% * 0.0206% (0.31 1.0 0.02 0.02) = 0.000% HB3 GLU- 107 - HA GLU- 45 19.53 +/- 5.81 0.298% * 0.0090% (0.13 1.0 0.02 0.02) = 0.000% HB3 LYS+ 120 - HA GLU- 45 17.57 +/- 3.85 0.227% * 0.0103% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 727 (1.78, 1.29, 59.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 728 (1.67, 3.69, 59.64 ppm): 9 chemical-shift based assignments, quality = 0.938, support = 4.2, residual support = 65.5: O T HB3 LYS+ 81 - HA LYS+ 81 2.94 +/- 0.18 65.533% * 93.5251% (0.94 10.0 10.00 4.26 66.79) = 98.035% kept HG3 ARG+ 84 - HA LYS+ 81 6.49 +/- 2.07 20.374% * 5.9858% (0.93 1.0 1.00 1.29 0.27) = 1.951% kept HG13 ILE 19 - HA LYS+ 81 15.72 +/- 5.48 3.997% * 0.0681% (0.68 1.0 1.00 0.02 0.02) = 0.004% HB3 MET 97 - HA LYS+ 81 16.19 +/- 5.63 2.636% * 0.0841% (0.84 1.0 1.00 0.02 0.02) = 0.004% HB3 LYS+ 66 - HA LYS+ 81 14.29 +/- 3.97 1.689% * 0.0716% (0.72 1.0 1.00 0.02 0.02) = 0.002% HD3 LYS+ 55 - HA LYS+ 81 20.66 +/- 6.79 1.508% * 0.0783% (0.79 1.0 1.00 0.02 0.02) = 0.002% HB3 ARG+ 22 - HA LYS+ 81 19.00 +/- 6.18 3.545% * 0.0234% (0.23 1.0 1.00 0.02 0.02) = 0.001% HB ILE 100 - HA LYS+ 81 20.19 +/- 5.27 0.425% * 0.0751% (0.75 1.0 1.00 0.02 0.02) = 0.001% HB3 MET 126 - HA LYS+ 81 22.55 +/- 5.17 0.292% * 0.0887% (0.89 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 731 (1.60, 1.33, 59.94 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 733 (1.32, 3.69, 59.61 ppm): 3 chemical-shift based assignments, quality = 0.79, support = 0.02, residual support = 0.02: QG2 THR 46 - HA LYS+ 81 13.39 +/- 4.91 51.226% * 53.3390% (0.93 0.02 0.02) = 70.970% kept QB ALA 103 - HA LYS+ 81 19.54 +/- 5.50 22.912% * 30.1981% (0.53 0.02 0.02) = 17.971% kept HB2 LYS+ 55 - HA LYS+ 81 19.94 +/- 6.91 25.862% * 16.4629% (0.29 0.02 0.02) = 11.059% kept Distance limit 4.31 A violated in 19 structures by 7.08 A, eliminated. Peak unassigned. Peak 734 (1.31, 1.31, 18.21 ppm): 1 diagonal assignment: QB ALA 103 - QB ALA 103 (0.72) kept Peak 746 (8.91, 0.71, 17.81 ppm): 6 chemical-shift based assignments, quality = 0.822, support = 4.48, residual support = 34.6: HN GLN 102 - QG2 ILE 101 3.18 +/- 0.68 79.711% * 99.5958% (0.82 4.48 34.62) = 99.976% kept HN PHE 21 - QG2 ILE 101 8.82 +/- 2.62 13.252% * 0.0823% (0.15 0.02 0.02) = 0.014% HN GLN 102 - QG2 ILE 68 14.28 +/- 5.15 3.351% * 0.1944% (0.36 0.02 0.02) = 0.008% HN PHE 21 - QG2 ILE 68 14.56 +/- 4.10 2.049% * 0.0360% (0.07 0.02 0.10) = 0.001% HN ASP- 36 - QG2 ILE 101 18.14 +/- 2.67 0.823% * 0.0636% (0.12 0.02 0.02) = 0.001% HN ASP- 36 - QG2 ILE 68 17.76 +/- 4.83 0.814% * 0.0278% (0.05 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 747 (8.83, 0.68, 17.95 ppm): 6 chemical-shift based assignments, quality = 0.674, support = 0.02, residual support = 0.02: HN LYS+ 60 - QG2 ILE 68 13.77 +/- 5.14 17.548% * 22.3060% (0.88 0.02 0.02) = 23.952% kept HN LYS+ 60 - QG2 ILE 101 10.74 +/- 3.55 23.322% * 14.7126% (0.58 0.02 0.02) = 20.997% kept HN ASN 57 - QG2 ILE 68 15.39 +/- 5.68 14.802% * 17.9010% (0.70 0.02 0.02) = 16.214% kept HN LYS+ 32 - QG2 ILE 101 12.36 +/- 2.78 18.380% * 13.2241% (0.52 0.02 0.02) = 14.873% kept HN LYS+ 32 - QG2 ILE 68 16.14 +/- 4.72 10.342% * 20.0492% (0.79 0.02 0.02) = 12.688% kept HN ASN 57 - QG2 ILE 101 11.66 +/- 2.94 15.605% * 11.8072% (0.46 0.02 0.02) = 11.275% kept Distance limit 3.92 A violated in 15 structures by 3.73 A, eliminated. Peak unassigned. Peak 748 (8.75, 0.86, 17.86 ppm): 4 chemical-shift based assignments, quality = 0.339, support = 4.63, residual support = 22.2: HN ILE 101 - QG2 ILE 100 3.70 +/- 0.33 79.865% * 98.7675% (0.34 4.63 22.19) = 99.889% kept HN VAL 62 - QG2 ILE 100 10.30 +/- 3.77 10.989% * 0.4662% (0.37 0.02 0.02) = 0.065% HN GLU- 56 - QG2 ILE 100 12.94 +/- 3.57 7.832% * 0.4053% (0.32 0.02 0.02) = 0.040% HN PHE 34 - QG2 ILE 100 16.00 +/- 1.75 1.314% * 0.3610% (0.29 0.02 0.02) = 0.006% Distance limit 4.18 A violated in 0 structures by 0.01 A, kept. Peak 749 (8.39, 0.68, 17.95 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 1.95, residual support = 8.97: HN GLY 71 - QG2 ILE 68 2.96 +/- 0.79 80.479% * 88.2382% (0.42 1.98 9.12) = 98.374% kept HN LYS+ 108 - QG2 ILE 101 10.88 +/- 3.08 11.537% * 8.7293% (0.12 0.66 0.02) = 1.395% kept HN LYS+ 108 - QG2 ILE 68 14.80 +/- 5.72 6.445% * 2.4527% (0.19 0.12 0.02) = 0.219% kept HN GLY 71 - QG2 ILE 101 15.98 +/- 4.99 1.538% * 0.5798% (0.27 0.02 0.02) = 0.012% Distance limit 4.08 A violated in 0 structures by 0.01 A, kept. Peak 750 (8.09, 4.37, 59.12 ppm): 10 chemical-shift based assignments, quality = 0.255, support = 4.01, residual support = 16.7: O HN SER 88 - HA SER 88 2.74 +/- 0.21 64.719% * 89.2571% (0.26 10.0 4.03 16.98) = 97.299% kept HN GLY 26 - HA SER 27 4.51 +/- 0.57 17.202% * 8.5468% (0.15 1.0 3.27 6.72) = 2.476% kept HN LYS+ 110 - HA SER 27 19.14 +/- 8.27 14.834% * 0.8493% (0.62 1.0 0.08 0.02) = 0.212% kept HN CYS 121 - HA SER 27 20.16 +/- 5.65 0.893% * 0.2168% (0.62 1.0 0.02 0.02) = 0.003% HN VAL 122 - HA SER 88 17.87 +/- 5.65 0.662% * 0.2791% (0.80 1.0 0.02 0.02) = 0.003% HN CYS 121 - HA SER 88 17.95 +/- 5.23 0.594% * 0.2100% (0.60 1.0 0.02 0.02) = 0.002% HN VAL 122 - HA SER 27 19.75 +/- 5.63 0.429% * 0.2881% (0.83 1.0 0.02 0.02) = 0.002% HN LYS+ 110 - HA SER 88 23.36 +/- 6.94 0.401% * 0.2100% (0.60 1.0 0.02 0.02) = 0.001% HN SER 88 - HA SER 27 23.16 +/- 4.07 0.155% * 0.0922% (0.27 1.0 0.02 0.02) = 0.000% HN GLY 26 - HA SER 88 24.60 +/- 3.43 0.111% * 0.0506% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 751 (7.97, 0.67, 17.97 ppm): 4 chemical-shift based assignments, quality = 0.497, support = 4.0, residual support = 7.95: HN LYS+ 72 - QG2 ILE 68 3.10 +/- 0.63 90.266% * 87.4096% (0.50 4.03 8.02) = 99.149% kept HN LEU 43 - QG2 ILE 68 13.38 +/- 3.65 5.535% * 12.0259% (0.53 0.52 0.02) = 0.836% kept HN LEU 43 - QG2 ILE 101 12.45 +/- 1.89 2.615% * 0.2913% (0.33 0.02 0.02) = 0.010% HN LYS+ 72 - QG2 ILE 101 15.54 +/- 4.63 1.585% * 0.2731% (0.31 0.02 0.02) = 0.005% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 752 (6.96, 4.28, 59.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 753 (4.98, 0.68, 17.96 ppm): 10 chemical-shift based assignments, quality = 0.561, support = 5.1, residual support = 105.7: O HA ILE 68 - QG2 ILE 68 2.64 +/- 0.31 64.273% * 77.9630% (0.53 10.0 5.27 115.00) = 91.068% kept HA SER 69 - QG2 ILE 68 4.06 +/- 0.57 22.787% * 21.5284% (0.87 1.0 3.38 10.99) = 8.915% kept HA MET 97 - QG2 ILE 68 15.51 +/- 5.63 3.006% * 0.0933% (0.64 1.0 0.02 0.02) = 0.005% HA ILE 68 - QG2 ILE 101 12.90 +/- 4.84 2.458% * 0.0512% (0.35 1.0 0.02 0.02) = 0.002% HA PRO 31 - QG2 ILE 101 11.48 +/- 3.04 2.120% * 0.0580% (0.40 1.0 0.02 0.50) = 0.002% HA SER 69 - QG2 ILE 101 14.54 +/- 4.74 1.425% * 0.0837% (0.57 1.0 0.02 0.02) = 0.002% HA PRO 31 - QG2 ILE 68 16.26 +/- 5.03 1.223% * 0.0883% (0.60 1.0 0.02 0.02) = 0.002% HA MET 97 - QG2 ILE 101 9.70 +/- 1.12 1.588% * 0.0613% (0.42 1.0 0.02 0.02) = 0.002% HA ALA 33 - QG2 ILE 68 17.06 +/- 4.79 0.597% * 0.0438% (0.30 1.0 0.02 0.02) = 0.000% HA ALA 33 - QG2 ILE 101 14.91 +/- 2.54 0.522% * 0.0288% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 754 (4.95, 0.71, 17.82 ppm): 8 chemical-shift based assignments, quality = 0.878, support = 6.34, residual support = 147.5: O HA ILE 101 - QG2 ILE 101 2.60 +/- 0.45 75.362% * 93.6613% (0.88 10.0 6.38 148.65) = 99.208% kept HA HIS+ 98 - QG2 ILE 101 6.44 +/- 1.36 9.139% * 6.1041% (0.88 1.0 1.30 1.17) = 0.784% kept HA HIS+ 98 - QG2 ILE 68 14.55 +/- 5.76 7.459% * 0.0455% (0.43 1.0 0.02 1.30) = 0.005% HA ILE 101 - QG2 ILE 68 13.92 +/- 4.87 1.964% * 0.0455% (0.43 1.0 0.02 0.02) = 0.001% HA MET 97 - QG2 ILE 101 9.70 +/- 1.12 1.951% * 0.0300% (0.28 1.0 0.02 0.02) = 0.001% HA MET 97 - QG2 ILE 68 15.51 +/- 5.63 3.012% * 0.0146% (0.14 1.0 0.02 0.02) = 0.001% HA ALA 33 - QG2 ILE 101 14.91 +/- 2.54 0.584% * 0.0667% (0.63 1.0 0.02 0.02) = 0.001% HA ALA 33 - QG2 ILE 68 17.06 +/- 4.79 0.529% * 0.0324% (0.30 1.0 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 756 (4.54, 4.39, 59.28 ppm): 10 chemical-shift based assignments, quality = 0.415, support = 0.02, residual support = 0.02: HA LEU 17 - HA SER 88 13.78 +/- 3.74 14.725% * 22.0939% (0.65 0.02 0.02) = 35.474% kept HA LYS+ 55 - HA SER 27 15.07 +/- 4.17 15.893% * 8.1467% (0.24 0.02 0.02) = 14.117% kept HA ALA 103 - HA SER 27 16.41 +/- 5.09 12.331% * 9.3709% (0.28 0.02 0.02) = 12.600% kept HA ALA 103 - HA SER 88 26.87 +/- 5.86 4.082% * 18.8272% (0.56 0.02 0.02) = 8.380% kept HA LEU 17 - HA SER 27 17.02 +/- 2.30 6.278% * 10.9969% (0.33 0.02 0.02) = 7.528% kept HA LYS+ 78 - HA SER 88 16.62 +/- 4.39 13.333% * 5.0182% (0.15 0.02 0.02) = 7.295% kept HA LYS+ 55 - HA SER 88 24.88 +/- 5.17 2.565% * 16.3675% (0.48 0.02 0.02) = 4.578% kept HB THR 46 - HA SER 88 17.94 +/- 5.96 9.125% * 4.4607% (0.13 0.02 0.02) = 4.438% kept HA LYS+ 78 - HA SER 27 20.30 +/- 6.90 11.379% * 2.4978% (0.07 0.02 0.02) = 3.099% kept HB THR 46 - HA SER 27 15.50 +/- 3.04 10.288% * 2.2202% (0.07 0.02 0.02) = 2.491% kept Distance limit 4.32 A violated in 18 structures by 4.52 A, eliminated. Peak unassigned. Peak 757 (4.47, 0.86, 17.88 ppm): 9 chemical-shift based assignments, quality = 0.379, support = 5.78, residual support = 87.5: O HA ILE 100 - QG2 ILE 100 2.54 +/- 0.39 67.876% * 96.7696% (0.38 10.0 5.81 88.06) = 99.391% kept HA GLN 102 - QG2 ILE 100 5.04 +/- 1.03 13.771% * 2.8620% (0.38 1.0 0.59 0.02) = 0.596% kept HA GLU- 50 - QG2 ILE 100 9.72 +/- 2.87 7.075% * 0.0519% (0.20 1.0 0.02 0.02) = 0.006% HA SER 77 - QG2 ILE 100 15.70 +/- 5.07 8.419% * 0.0406% (0.16 1.0 0.02 0.02) = 0.005% HA MET 126 - QG2 ILE 100 22.84 +/- 5.65 0.493% * 0.0979% (0.38 1.0 0.02 0.02) = 0.001% HA LYS+ 32 - QG2 ILE 100 15.83 +/- 2.59 0.434% * 0.0885% (0.35 1.0 0.02 0.02) = 0.001% HA CYS 123 - QG2 ILE 100 18.19 +/- 5.01 0.883% * 0.0406% (0.16 1.0 0.02 0.02) = 0.001% HA MET 118 - QG2 ILE 100 18.68 +/- 4.25 0.347% * 0.0337% (0.13 1.0 0.02 0.02) = 0.000% HB THR 79 - QG2 ILE 100 16.49 +/- 4.53 0.702% * 0.0152% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 758 (4.38, 4.37, 59.27 ppm): 2 diagonal assignments: HA SER 88 - HA SER 88 (0.52) kept HA SER 27 - HA SER 27 (0.42) kept Peak 759 (4.24, 0.71, 17.84 ppm): 34 chemical-shift based assignments, quality = 0.553, support = 1.89, residual support = 5.27: T HA SER 49 - QG2 ILE 101 8.20 +/- 4.29 10.525% * 31.5572% (0.68 10.00 1.60 7.11) = 43.121% kept T HB3 SER 49 - QG2 ILE 101 7.67 +/- 4.62 11.935% * 19.0784% (0.33 10.00 3.40 7.11) = 29.562% kept T HA ASN 76 - QG2 ILE 101 12.58 +/- 5.92 7.781% * 14.2451% (0.61 10.00 0.80 0.55) = 14.390% kept T HA PRO 59 - QG2 ILE 101 10.87 +/- 3.06 1.442% * 22.7777% (0.82 10.00 0.96 0.02) = 4.265% kept T HA PRO 59 - QG2 ILE 68 14.46 +/- 5.55 7.277% * 2.8219% (0.31 10.00 0.32 0.02) = 2.666% kept T HA LYS+ 108 - QG2 ILE 101 11.15 +/- 3.30 5.558% * 2.8160% (0.83 10.00 0.12 0.02) = 2.032% kept HA GLU- 64 - QG2 ILE 101 10.59 +/- 5.60 9.135% * 1.0177% (0.29 1.00 1.21 0.02) = 1.207% kept T HA GLU- 107 - QG2 ILE 101 11.07 +/- 2.61 5.699% * 1.5542% (0.58 10.00 0.09 0.02) = 1.150% kept HA GLU- 75 - QG2 ILE 101 11.86 +/- 5.00 7.330% * 0.8763% (0.32 1.00 0.95 2.89) = 0.834% kept T HA GLU- 109 - QG2 ILE 101 11.79 +/- 3.42 2.977% * 1.3723% (0.51 10.00 0.09 0.02) = 0.530% kept HA LYS+ 108 - QG2 ILE 68 14.37 +/- 5.63 4.721% * 0.1897% (0.31 1.00 0.21 0.02) = 0.116% kept T HA ASN 119 - QG2 ILE 101 15.88 +/- 4.48 0.634% * 0.3386% (0.58 10.00 0.02 0.02) = 0.028% T HA GLU- 18 - QG2 ILE 101 14.38 +/- 2.13 0.497% * 0.3767% (0.65 10.00 0.02 0.02) = 0.024% T HA SER 49 - QG2 ILE 68 15.19 +/- 3.74 0.961% * 0.1481% (0.25 10.00 0.02 0.02) = 0.018% HA GLU- 54 - QG2 ILE 101 13.76 +/- 4.20 1.500% * 0.0483% (0.83 1.00 0.02 0.02) = 0.009% T HA GLU- 10 - QG2 ILE 101 20.89 +/- 4.26 0.149% * 0.4831% (0.83 10.00 0.02 0.02) = 0.009% HA GLU- 107 - QG2 ILE 68 15.36 +/- 6.15 4.501% * 0.0127% (0.22 1.00 0.02 0.02) = 0.007% HA ASN 119 - QG2 ILE 68 11.46 +/- 2.73 2.521% * 0.0127% (0.22 1.00 0.02 0.02) = 0.004% HA ALA 42 - QG2 ILE 68 13.95 +/- 3.81 1.800% * 0.0160% (0.28 1.00 0.02 0.02) = 0.004% HA ALA 42 - QG2 ILE 101 13.66 +/- 2.28 0.601% * 0.0428% (0.73 1.00 0.02 0.02) = 0.003% HA GLU- 56 - QG2 ILE 101 12.91 +/- 2.80 0.779% * 0.0319% (0.55 1.00 0.02 0.02) = 0.003% HA ASN 76 - QG2 ILE 68 9.94 +/- 1.48 1.664% * 0.0134% (0.23 1.00 0.02 0.02) = 0.003% HA GLU- 56 - QG2 ILE 68 16.36 +/- 6.16 1.726% * 0.0120% (0.21 1.00 0.02 0.02) = 0.003% HA GLU- 109 - QG2 ILE 68 14.43 +/- 5.76 1.514% * 0.0112% (0.19 1.00 0.02 0.02) = 0.002% HA GLU- 75 - QG2 ILE 68 8.58 +/- 0.94 2.023% * 0.0069% (0.12 1.00 0.02 0.65) = 0.002% HA GLU- 18 - QG2 ILE 68 16.10 +/- 4.66 0.667% * 0.0141% (0.24 1.00 0.02 0.02) = 0.001% HA GLU- 54 - QG2 ILE 68 18.05 +/- 5.47 0.500% * 0.0181% (0.31 1.00 0.02 0.02) = 0.001% HA GLU- 64 - QG2 ILE 68 11.73 +/- 1.58 1.216% * 0.0063% (0.11 1.00 0.02 0.02) = 0.001% HA GLU- 10 - QG2 ILE 68 19.56 +/- 5.51 0.394% * 0.0181% (0.31 1.00 0.02 0.02) = 0.001% HB3 SER 49 - QG2 ILE 68 15.25 +/- 3.88 0.894% * 0.0072% (0.12 1.00 0.02 0.02) = 0.001% HA ALA 11 - QG2 ILE 101 21.10 +/- 3.96 0.158% * 0.0395% (0.68 1.00 0.02 0.02) = 0.001% HA ALA 11 - QG2 ILE 68 19.94 +/- 5.74 0.353% * 0.0148% (0.25 1.00 0.02 0.02) = 0.001% HA GLU- 12 - QG2 ILE 68 19.99 +/- 5.77 0.422% * 0.0057% (0.10 1.00 0.02 0.02) = 0.000% HA GLU- 12 - QG2 ILE 101 21.07 +/- 3.34 0.145% * 0.0152% (0.26 1.00 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 760 (4.15, 0.67, 17.97 ppm): 20 chemical-shift based assignments, quality = 0.484, support = 3.12, residual support = 7.79: T HB3 SER 49 - QG2 ILE 101 7.67 +/- 4.62 10.085% * 80.7699% (0.51 10.00 3.40 7.11) = 73.312% kept HA2 GLY 71 - QG2 ILE 68 4.27 +/- 1.07 20.451% * 8.7813% (0.50 1.00 2.25 9.12) = 16.164% kept HA VAL 73 - QG2 ILE 68 4.28 +/- 1.07 20.604% * 4.1666% (0.16 1.00 3.27 14.22) = 7.727% kept HB THR 106 - QG2 ILE 68 15.74 +/- 7.03 8.684% * 1.5068% (0.63 1.00 0.31 0.02) = 1.178% kept HA VAL 105 - QG2 ILE 68 15.48 +/- 6.78 6.818% * 1.5820% (0.63 1.00 0.32 0.02) = 0.971% kept HD2 PRO 59 - QG2 ILE 101 10.40 +/- 3.70 3.472% * 0.8432% (0.21 1.00 0.51 0.02) = 0.263% kept T HA VAL 105 - QG2 ILE 101 8.37 +/- 1.50 4.029% * 0.6184% (0.39 10.00 0.02 0.02) = 0.224% kept HD2 PRO 59 - QG2 ILE 68 14.00 +/- 5.77 7.999% * 0.0529% (0.34 1.00 0.02 0.02) = 0.038% T HA VAL 87 - QG2 ILE 101 18.88 +/- 3.28 0.282% * 0.8073% (0.51 10.00 0.02 0.02) = 0.021% HA VAL 87 - QG2 ILE 68 16.63 +/- 3.58 1.469% * 0.1284% (0.82 1.00 0.02 0.02) = 0.017% HB THR 106 - QG2 ILE 101 9.52 +/- 2.17 3.001% * 0.0618% (0.39 1.00 0.02 0.02) = 0.017% HB2 SER 88 - QG2 ILE 68 16.85 +/- 4.28 1.506% * 0.1075% (0.68 1.00 0.02 0.02) = 0.015% T HA VAL 73 - QG2 ILE 101 13.61 +/- 4.59 0.997% * 0.1601% (0.10 10.00 0.02 0.02) = 0.014% HA ARG+ 53 - QG2 ILE 101 12.35 +/- 4.23 5.200% * 0.0225% (0.14 1.00 0.02 0.02) = 0.011% HB3 SER 49 - QG2 ILE 68 15.25 +/- 3.88 0.640% * 0.1285% (0.82 1.00 0.02 0.02) = 0.007% HA LYS+ 110 - QG2 ILE 68 13.63 +/- 5.19 1.181% * 0.0677% (0.43 1.00 0.02 0.02) = 0.007% HA LYS+ 110 - QG2 ILE 101 12.31 +/- 3.06 1.859% * 0.0426% (0.27 1.00 0.02 0.02) = 0.007% HA ARG+ 53 - QG2 ILE 68 17.16 +/- 5.59 1.040% * 0.0358% (0.23 1.00 0.02 0.02) = 0.003% HB2 SER 88 - QG2 ILE 101 18.80 +/- 3.04 0.302% * 0.0676% (0.43 1.00 0.02 0.02) = 0.002% HA2 GLY 71 - QG2 ILE 101 17.26 +/- 4.96 0.381% * 0.0491% (0.31 1.00 0.02 0.02) = 0.002% Distance limit 4.28 A violated in 0 structures by 0.04 A, kept. Peak 761 (4.13, 4.34, 17.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 762 (4.05, 3.84, 17.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 763 (3.99, 3.81, 59.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 764 (3.94, 3.79, 59.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 765 (3.82, 3.82, 59.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 766 (3.71, 3.82, 59.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 767 (3.59, 3.81, 59.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 768 (3.53, 1.68, 17.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 769 (3.46, 0.67, 17.98 ppm): 12 chemical-shift based assignments, quality = 0.763, support = 2.16, residual support = 9.07: T HA1 GLY 71 - QG2 ILE 68 3.36 +/- 0.89 51.925% * 95.7865% (0.77 10.00 2.17 9.12) = 99.364% kept T HA ILE 48 - QG2 ILE 101 8.71 +/- 3.28 14.570% * 1.1751% (0.08 10.00 0.24 0.10) = 0.342% kept HD3 PRO 31 - QG2 ILE 101 10.37 +/- 3.56 8.411% * 1.2449% (0.50 1.00 0.40 0.50) = 0.209% kept T HA VAL 62 - QG2 ILE 101 11.03 +/- 3.71 4.307% * 0.2587% (0.21 10.00 0.02 0.02) = 0.022% T HA VAL 40 - QG2 ILE 101 12.48 +/- 2.52 1.767% * 0.5459% (0.44 10.00 0.02 0.02) = 0.019% T HA1 GLY 71 - QG2 ILE 101 16.75 +/- 4.97 1.319% * 0.5954% (0.48 10.00 0.02 0.02) = 0.016% HD3 PRO 31 - QG2 ILE 68 15.88 +/- 5.25 4.507% * 0.1010% (0.81 1.00 0.02 0.02) = 0.009% HA VAL 80 - QG2 ILE 68 10.74 +/- 2.62 4.450% * 0.0908% (0.73 1.00 0.02 0.02) = 0.008% HA VAL 80 - QG2 ILE 101 13.53 +/- 4.90 4.105% * 0.0564% (0.45 1.00 0.02 0.02) = 0.005% HA VAL 40 - QG2 ILE 68 13.37 +/- 4.06 2.196% * 0.0878% (0.70 1.00 0.02 0.02) = 0.004% HA VAL 62 - QG2 ILE 68 14.18 +/- 2.53 1.448% * 0.0416% (0.33 1.00 0.02 0.02) = 0.001% HA ILE 48 - QG2 ILE 68 14.79 +/- 2.91 0.995% * 0.0156% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 770 (2.71, 4.29, 17.98 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 772 (2.24, 1.68, 17.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 780 (1.68, 1.68, 17.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 781 (1.66, 0.86, 17.87 ppm): 9 chemical-shift based assignments, quality = 0.391, support = 4.86, residual support = 88.1: O T HB ILE 100 - QG2 ILE 100 2.10 +/- 0.02 90.981% * 99.4487% (0.39 10.0 10.00 4.86 88.06) = 99.993% kept HB3 ARG+ 22 - QG2 ILE 100 9.41 +/- 3.36 2.560% * 0.0842% (0.33 1.0 1.00 0.02 0.02) = 0.002% HB3 LYS+ 66 - QG2 ILE 100 12.04 +/- 4.12 1.908% * 0.1015% (0.40 1.0 1.00 0.02 0.02) = 0.002% HD3 LYS+ 55 - QG2 ILE 100 13.45 +/- 3.62 2.415% * 0.0292% (0.11 1.0 1.00 0.02 0.02) = 0.001% HB3 MET 97 - QG2 ILE 100 10.93 +/- 0.79 0.688% * 0.0912% (0.36 1.0 1.00 0.02 0.02) = 0.001% HG3 ARG+ 84 - QG2 ILE 100 16.38 +/- 4.48 0.478% * 0.0722% (0.28 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 81 - QG2 ILE 100 17.78 +/- 4.77 0.412% * 0.0680% (0.27 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 126 - QG2 ILE 100 22.68 +/- 5.25 0.161% * 0.0842% (0.33 1.0 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QG2 ILE 100 13.85 +/- 1.88 0.398% * 0.0208% (0.08 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 782 (1.63, 0.71, 17.86 ppm): 18 chemical-shift based assignments, quality = 0.664, support = 4.83, residual support = 132.7: O HG12 ILE 101 - QG2 ILE 101 2.72 +/- 0.38 28.133% * 66.9747% (0.88 10.0 1.00 5.58 148.65) = 52.652% kept O T HB ILE 68 - QG2 ILE 68 2.11 +/- 0.02 53.106% * 31.8676% (0.42 10.0 10.00 4.00 115.00) = 47.292% kept T HB ILE 68 - QG2 ILE 101 13.47 +/- 5.52 2.046% * 0.6536% (0.86 1.0 10.00 0.02 0.02) = 0.037% HG LEU 23 - QG2 ILE 101 7.58 +/- 3.04 3.783% * 0.0694% (0.92 1.0 1.00 0.02 0.61) = 0.007% HB3 ARG+ 22 - QG2 ILE 101 8.19 +/- 3.99 4.459% * 0.0345% (0.45 1.0 1.00 0.02 0.02) = 0.004% HG LEU 43 - QG2 ILE 68 13.53 +/- 3.87 1.966% * 0.0319% (0.42 1.0 1.00 0.02 0.02) = 0.002% HG LEU 43 - QG2 ILE 101 11.70 +/- 1.97 0.653% * 0.0654% (0.86 1.0 1.00 0.02 0.02) = 0.001% HB VAL 122 - QG2 ILE 101 13.72 +/- 3.76 0.530% * 0.0654% (0.86 1.0 1.00 0.02 0.02) = 0.001% HB VAL 122 - QG2 ILE 68 8.97 +/- 1.81 1.030% * 0.0319% (0.42 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 78 - QG2 ILE 101 15.13 +/- 5.08 0.637% * 0.0486% (0.64 1.0 1.00 0.02 0.02) = 0.001% HG12 ILE 101 - QG2 ILE 68 14.28 +/- 5.06 0.481% * 0.0327% (0.43 1.0 1.00 0.02 0.02) = 0.000% HG LEU 23 - QG2 ILE 68 15.39 +/- 4.47 0.370% * 0.0338% (0.45 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 110 - QG2 ILE 101 13.23 +/- 3.31 0.457% * 0.0242% (0.32 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 78 - QG2 ILE 68 12.31 +/- 1.69 0.338% * 0.0237% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB3 ARG+ 22 - QG2 ILE 68 16.29 +/- 4.74 0.440% * 0.0168% (0.22 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 110 - QG2 ILE 68 14.48 +/- 5.20 0.591% * 0.0118% (0.16 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 32 - QG2 ILE 101 13.46 +/- 3.36 0.475% * 0.0096% (0.13 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 32 - QG2 ILE 68 15.80 +/- 4.68 0.504% * 0.0047% (0.06 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 786 (1.40, 0.86, 17.83 ppm): 14 chemical-shift based assignments, quality = 0.548, support = 4.56, residual support = 87.7: O HG13 ILE 100 - QG2 ILE 100 2.27 +/- 0.19 73.812% * 97.7549% (0.55 10.0 4.58 88.06) = 99.623% kept HG LEU 67 - QG2 ILE 100 13.23 +/- 5.54 15.724% * 1.7094% (0.55 1.0 0.35 0.27) = 0.371% kept HD3 LYS+ 20 - QG2 ILE 100 11.79 +/- 2.78 1.330% * 0.0817% (0.46 1.0 0.02 0.02) = 0.001% HD3 LYS+ 44 - QG2 ILE 100 13.15 +/- 4.01 1.048% * 0.0514% (0.29 1.0 0.02 0.02) = 0.001% HG3 LYS+ 55 - QG2 ILE 100 13.00 +/- 4.06 2.201% * 0.0218% (0.12 1.0 0.02 0.02) = 0.001% HG13 ILE 68 - QG2 ILE 100 14.21 +/- 4.99 1.027% * 0.0402% (0.23 1.0 0.02 0.02) = 0.001% QB ALA 37 - QG2 ILE 100 15.47 +/- 2.89 0.418% * 0.0902% (0.51 1.0 0.02 0.02) = 0.001% QB ALA 93 - QG2 ILE 100 15.25 +/- 2.06 0.287% * 0.0978% (0.55 1.0 0.02 0.02) = 0.000% HD3 LYS+ 113 - QG2 ILE 100 16.17 +/- 6.06 0.969% * 0.0244% (0.14 1.0 0.02 0.02) = 0.000% QG2 THR 38 - QG2 ILE 100 12.97 +/- 2.13 0.688% * 0.0333% (0.19 1.0 0.02 0.02) = 0.000% HG3 LYS+ 113 - QG2 ILE 100 15.39 +/- 5.76 1.077% * 0.0171% (0.10 1.0 0.02 0.02) = 0.000% QG2 THR 39 - QG2 ILE 100 13.13 +/- 2.42 0.544% * 0.0244% (0.14 1.0 0.02 0.02) = 0.000% QB ALA 91 - QG2 ILE 100 16.26 +/- 2.45 0.254% * 0.0402% (0.23 1.0 0.02 0.02) = 0.000% HG2 LYS+ 78 - QG2 ILE 100 17.59 +/- 4.79 0.623% * 0.0132% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 789 (1.29, 0.72, 17.82 ppm): 14 chemical-shift based assignments, quality = 0.54, support = 5.54, residual support = 147.4: O T HG13 ILE 101 - QG2 ILE 101 2.67 +/- 0.38 58.882% * 92.6103% (0.54 10.0 10.00 5.58 148.65) = 99.136% kept QB ALA 103 - QG2 ILE 101 4.94 +/- 1.13 15.997% * 2.0702% (0.72 1.0 1.00 0.33 0.02) = 0.602% kept T HB3 LEU 74 - QG2 ILE 101 12.56 +/- 4.25 2.800% * 4.8368% (0.32 1.0 10.00 0.17 0.02) = 0.246% kept HB2 LYS+ 55 - QG2 ILE 101 12.86 +/- 3.97 1.817% * 0.1345% (0.78 1.0 1.00 0.02 0.02) = 0.004% QG2 THR 46 - QG2 ILE 101 9.15 +/- 2.28 3.172% * 0.0460% (0.27 1.0 1.00 0.02 0.02) = 0.003% HB3 LEU 74 - QG2 ILE 68 6.29 +/- 1.14 6.083% * 0.0182% (0.11 1.0 1.00 0.02 6.32) = 0.002% HG2 LYS+ 81 - QG2 ILE 101 16.79 +/- 4.88 0.942% * 0.0818% (0.48 1.0 1.00 0.02 0.02) = 0.001% QB ALA 103 - QG2 ILE 68 13.60 +/- 4.59 1.727% * 0.0409% (0.24 1.0 1.00 0.02 0.02) = 0.001% HG13 ILE 101 - QG2 ILE 68 14.27 +/- 4.95 1.716% * 0.0304% (0.18 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 32 - QG2 ILE 101 12.75 +/- 3.32 1.458% * 0.0336% (0.20 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 46 - QG2 ILE 68 11.96 +/- 3.78 2.965% * 0.0151% (0.09 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 55 - QG2 ILE 68 16.36 +/- 4.91 0.735% * 0.0442% (0.26 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 81 - QG2 ILE 68 14.07 +/- 3.05 0.727% * 0.0269% (0.16 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 32 - QG2 ILE 68 15.93 +/- 4.84 0.980% * 0.0110% (0.06 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 792 (1.09, 1.68, 17.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 795 (0.69, 1.68, 17.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 796 (0.69, 0.68, 17.94 ppm): 2 diagonal assignments: QG2 ILE 68 - QG2 ILE 68 (0.92) kept QG2 ILE 101 - QG2 ILE 101 (0.55) kept Peak 799 (0.47, 1.68, 17.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 804 (0.00, 1.68, 17.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 806 (8.30, 4.37, 58.96 ppm): 12 chemical-shift based assignments, quality = 0.551, support = 2.37, residual support = 6.02: O HN ASP- 28 - HA SER 27 3.26 +/- 0.43 39.350% * 75.9275% (0.69 10.0 2.48 6.68) = 71.467% kept O HN ASN 89 - HA SER 88 2.92 +/- 0.48 50.509% * 23.6080% (0.21 10.0 2.07 4.36) = 28.522% kept HN ALA 91 - HA SER 88 8.04 +/- 0.89 2.847% * 0.0692% (0.62 1.0 0.02 0.02) = 0.005% HN VAL 99 - HA SER 27 10.47 +/- 3.25 1.771% * 0.0676% (0.61 1.0 0.02 0.02) = 0.003% HN GLY 114 - HA SER 88 21.63 +/- 7.85 3.216% * 0.0154% (0.14 1.0 0.02 0.02) = 0.001% HN ALA 91 - HA SER 27 21.06 +/- 3.69 0.278% * 0.1046% (0.94 1.0 0.02 0.02) = 0.001% HN ASN 76 - HA SER 27 18.40 +/- 6.28 0.594% * 0.0323% (0.29 1.0 0.02 0.02) = 0.000% HN ASP- 28 - HA SER 88 21.58 +/- 4.05 0.246% * 0.0503% (0.45 1.0 0.02 0.02) = 0.000% HN ASN 76 - HA SER 88 15.53 +/- 4.17 0.561% * 0.0214% (0.19 1.0 0.02 0.02) = 0.000% HN VAL 99 - HA SER 88 20.03 +/- 2.94 0.170% * 0.0448% (0.40 1.0 0.02 0.02) = 0.000% HN GLY 114 - HA SER 27 20.96 +/- 5.43 0.290% * 0.0233% (0.21 1.0 0.02 0.02) = 0.000% HN ASN 89 - HA SER 27 22.78 +/- 4.07 0.168% * 0.0357% (0.32 1.0 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 809 (4.09, 3.98, 58.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 812 (3.88, 4.38, 59.10 ppm): 18 chemical-shift based assignments, quality = 0.658, support = 2.25, residual support = 10.1: O T HB3 SER 27 - HA SER 27 2.83 +/- 0.29 39.071% * 52.5395% (0.77 10.0 10.00 2.00 6.04) = 60.317% kept O T HB3 SER 88 - HA SER 88 2.82 +/- 0.20 38.962% * 33.0280% (0.49 10.0 10.00 2.73 16.98) = 37.812% kept T HB2 SER 85 - HA SER 88 7.25 +/- 1.84 5.249% * 11.9118% (0.52 1.0 10.00 0.67 0.02) = 1.837% kept HA2 GLY 114 - HA SER 88 21.75 +/- 8.51 8.803% * 0.0381% (0.56 1.0 1.00 0.02 0.02) = 0.010% T HB3 SER 77 - HA SER 88 16.71 +/- 3.69 0.399% * 0.3808% (0.56 1.0 10.00 0.02 0.02) = 0.004% HD2 PRO 86 - HA SER 88 7.51 +/- 1.18 2.552% * 0.0579% (0.85 1.0 1.00 0.02 0.02) = 0.004% HD2 PRO 116 - HA SER 88 20.82 +/- 7.75 1.887% * 0.0606% (0.89 1.0 1.00 0.02 0.02) = 0.003% T HB3 SER 77 - HA SER 27 20.65 +/- 6.89 0.267% * 0.3815% (0.56 1.0 10.00 0.02 0.02) = 0.003% HD3 PRO 35 - HA SER 88 14.59 +/- 4.94 1.401% * 0.0622% (0.91 1.0 1.00 0.02 0.02) = 0.003% T HB3 SER 27 - HA SER 88 23.03 +/- 4.09 0.104% * 0.5244% (0.77 1.0 10.00 0.02 0.02) = 0.002% T HB2 SER 85 - HA SER 27 20.81 +/- 4.36 0.148% * 0.3561% (0.52 1.0 10.00 0.02 0.02) = 0.002% T HB3 SER 88 - HA SER 27 23.88 +/- 4.15 0.089% * 0.3309% (0.49 1.0 10.00 0.02 0.02) = 0.001% HA GLU- 45 - HA SER 27 16.24 +/- 2.65 0.291% * 0.0546% (0.80 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 116 - HA SER 27 21.60 +/- 5.69 0.165% * 0.0607% (0.89 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 45 - HA SER 88 19.85 +/- 4.08 0.158% * 0.0545% (0.80 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 86 - HA SER 27 21.37 +/- 4.95 0.148% * 0.0581% (0.85 1.0 1.00 0.02 0.02) = 0.000% HD3 PRO 35 - HA SER 27 19.23 +/- 2.03 0.132% * 0.0623% (0.92 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 114 - HA SER 27 21.56 +/- 5.42 0.174% * 0.0382% (0.56 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 818 (1.37, 4.38, 59.17 ppm): 18 chemical-shift based assignments, quality = 0.648, support = 0.722, residual support = 0.334: HB3 LYS+ 20 - HA SER 27 9.72 +/- 1.56 9.082% * 50.3878% (0.71 0.92 0.45) = 61.921% kept HB3 LEU 17 - HA SER 88 14.05 +/- 3.89 4.410% * 30.3571% (0.70 0.57 0.02) = 18.115% kept HD3 LYS+ 20 - HA SER 27 7.93 +/- 1.52 14.762% * 5.2796% (0.16 0.42 0.45) = 10.545% kept QB ALA 11 - HA SER 88 14.40 +/- 6.62 10.822% * 1.2512% (0.82 0.02 0.02) = 1.832% kept HG3 ARG+ 22 - HA SER 27 7.65 +/- 1.53 16.291% * 0.8204% (0.54 0.02 0.02) = 1.808% kept QG2 THR 39 - HA SER 88 11.16 +/- 4.73 11.692% * 1.0221% (0.67 0.02 0.02) = 1.617% kept HG2 LYS+ 78 - HA SER 27 21.14 +/- 7.14 5.542% * 1.0687% (0.70 0.02 0.02) = 0.801% kept HG3 LYS+ 81 - HA SER 88 15.30 +/- 4.83 6.023% * 0.9269% (0.61 0.02 0.02) = 0.755% kept HG2 LYS+ 78 - HA SER 88 15.86 +/- 3.64 3.262% * 1.2075% (0.79 0.02 0.02) = 0.533% kept HG3 LYS+ 81 - HA SER 27 21.58 +/- 7.32 4.347% * 0.8204% (0.54 0.02 0.02) = 0.483% kept QB ALA 11 - HA SER 27 19.33 +/- 4.00 1.967% * 1.1074% (0.73 0.02 0.02) = 0.295% kept HB3 LEU 17 - HA SER 27 16.63 +/- 2.89 2.160% * 0.9437% (0.62 0.02 0.02) = 0.276% kept HB3 LYS+ 20 - HA SER 88 17.22 +/- 2.55 1.474% * 1.2319% (0.81 0.02 0.02) = 0.246% kept HG13 ILE 68 - HA SER 88 19.21 +/- 5.23 2.283% * 0.7742% (0.51 0.02 0.02) = 0.239% kept QG2 THR 39 - HA SER 27 15.86 +/- 3.27 1.889% * 0.9046% (0.59 0.02 0.02) = 0.231% kept HG13 ILE 68 - HA SER 27 20.15 +/- 6.38 1.442% * 0.6852% (0.45 0.02 0.02) = 0.134% kept HG3 ARG+ 22 - HA SER 88 21.93 +/- 3.23 0.818% * 0.9269% (0.61 0.02 0.02) = 0.103% kept HD3 LYS+ 20 - HA SER 88 17.87 +/- 3.41 1.733% * 0.2842% (0.19 0.02 0.02) = 0.067% Distance limit 4.75 A violated in 4 structures by 0.96 A, kept. Peak 824 (0.89, 4.38, 59.13 ppm): 18 chemical-shift based assignments, quality = 0.769, support = 2.49, residual support = 17.8: QG2 VAL 87 - HA SER 88 3.94 +/- 0.52 40.604% * 88.4706% (0.78 2.54 18.14) = 98.111% kept QD1 LEU 90 - HA SER 88 6.89 +/- 2.00 16.763% * 2.8939% (0.24 0.27 0.02) = 1.325% kept HG3 LYS+ 117 - HA SER 88 20.29 +/- 8.41 10.331% * 0.4934% (0.55 0.02 0.02) = 0.139% kept QG1 VAL 80 - HA SER 88 12.45 +/- 3.68 4.216% * 0.8695% (0.97 0.02 0.02) = 0.100% kept QG2 VAL 40 - HA SER 88 13.06 +/- 3.96 3.201% * 0.6978% (0.78 0.02 0.02) = 0.061% QG2 ILE 100 - HA SER 27 11.52 +/- 3.98 10.176% * 0.2053% (0.23 0.02 0.02) = 0.057% QG1 VAL 47 - HA SER 27 11.12 +/- 2.62 2.988% * 0.5361% (0.60 0.02 0.02) = 0.044% QD1 LEU 67 - HA SER 88 14.40 +/- 3.58 2.572% * 0.5637% (0.63 0.02 0.02) = 0.040% QG1 VAL 80 - HA SER 27 15.75 +/- 4.53 1.348% * 0.7366% (0.82 0.02 0.02) = 0.027% QD1 LEU 67 - HA SER 27 15.09 +/- 5.18 1.880% * 0.4776% (0.53 0.02 0.02) = 0.025% QG1 VAL 47 - HA SER 88 16.44 +/- 3.23 0.778% * 0.6328% (0.71 0.02 0.02) = 0.013% QG2 VAL 125 - HA SER 88 20.25 +/- 4.91 0.617% * 0.7559% (0.84 0.02 0.02) = 0.013% QG2 VAL 40 - HA SER 27 15.65 +/- 2.48 0.782% * 0.5911% (0.66 0.02 0.02) = 0.013% QD1 LEU 90 - HA SER 27 17.75 +/- 4.51 1.806% * 0.1841% (0.21 0.02 0.02) = 0.009% HG3 LYS+ 117 - HA SER 27 23.05 +/- 6.60 0.626% * 0.4180% (0.47 0.02 0.02) = 0.007% QG2 VAL 125 - HA SER 27 21.77 +/- 5.58 0.398% * 0.6404% (0.71 0.02 0.02) = 0.007% QG2 VAL 87 - HA SER 27 19.70 +/- 3.16 0.401% * 0.5911% (0.66 0.02 0.02) = 0.006% QG2 ILE 100 - HA SER 88 20.02 +/- 3.83 0.512% * 0.2423% (0.27 0.02 0.02) = 0.003% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 827 (9.04, 0.95, 17.31 ppm): 2 chemical-shift based assignments, quality = 0.829, support = 3.71, residual support = 13.8: HN GLY 30 - QG2 ILE 29 3.25 +/- 0.95 89.837% * 99.4256% (0.83 3.72 13.85) = 99.935% kept HN THR 79 - QG2 ILE 29 12.50 +/- 3.94 10.163% * 0.5744% (0.89 0.02 0.02) = 0.065% Distance limit 4.08 A violated in 0 structures by 0.06 A, kept. Peak 828 (7.85, 4.09, 58.60 ppm): 3 chemical-shift based assignments, quality = 0.388, support = 3.88, residual support = 20.2: O HN LYS+ 63 - HA LYS+ 63 2.63 +/- 0.27 96.619% * 99.8381% (0.39 10.0 3.88 20.25) = 99.997% kept HD22 ASN 89 - HA LYS+ 63 23.12 +/- 7.04 2.239% * 0.0700% (0.27 1.0 0.02 0.02) = 0.002% HN THR 38 - HA LYS+ 63 18.54 +/- 4.15 1.142% * 0.0920% (0.36 1.0 0.02 0.02) = 0.001% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 829 (6.89, 0.94, 17.30 ppm): 3 chemical-shift based assignments, quality = 0.82, support = 5.1, residual support = 48.7: QD PHE 21 - QG2 ILE 29 2.45 +/- 0.87 95.367% * 99.2362% (0.82 5.10 48.72) = 99.981% kept HD22 ASN 15 - QG2 ILE 29 14.03 +/- 2.55 2.338% * 0.4621% (0.97 0.02 0.02) = 0.011% HD21 ASN 119 - QG2 ILE 29 15.21 +/- 4.09 2.295% * 0.3016% (0.64 0.02 0.02) = 0.007% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 849 (4.31, 0.94, 17.30 ppm): 6 chemical-shift based assignments, quality = 0.958, support = 5.22, residual support = 70.2: O T HA ILE 29 - QG2 ILE 29 2.73 +/- 0.37 84.207% * 98.9598% (0.96 10.0 10.00 5.22 70.25) = 99.984% kept T HA ASP- 36 - QG2 ILE 29 12.76 +/- 1.92 1.015% * 0.5716% (0.55 1.0 10.00 0.02 0.02) = 0.007% T HA THR 106 - QG2 ILE 29 15.27 +/- 3.66 0.825% * 0.3116% (0.30 1.0 10.00 0.02 0.02) = 0.003% HB3 CYS 121 - QG2 ILE 29 13.25 +/- 3.88 8.665% * 0.0225% (0.22 1.0 1.00 0.02 0.02) = 0.002% HA ALA 93 - QG2 ILE 29 12.63 +/- 2.52 1.721% * 0.1001% (0.97 1.0 1.00 0.02 0.02) = 0.002% HA CYS 121 - QG2 ILE 29 12.72 +/- 3.32 3.567% * 0.0344% (0.33 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 851 (4.10, 1.48, 17.39 ppm): 7 chemical-shift based assignments, quality = 0.977, support = 2.31, residual support = 14.5: O T HA ALA 70 - QB ALA 70 2.12 +/- 0.02 96.715% * 98.7396% (0.98 10.0 10.00 2.31 14.51) = 99.996% kept T HA LYS+ 63 - QB ALA 70 16.94 +/- 2.49 0.276% * 0.9852% (0.97 1.0 10.00 0.02 0.02) = 0.003% HA THR 24 - QB ALA 70 20.55 +/- 6.80 0.525% * 0.0791% (0.78 1.0 1.00 0.02 0.02) = 0.000% HA THR 46 - QB ALA 70 18.11 +/- 3.66 0.246% * 0.0825% (0.82 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 49 - QB ALA 70 18.74 +/- 3.87 0.238% * 0.0783% (0.77 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 59 - QB ALA 70 17.54 +/- 6.16 1.320% * 0.0134% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 53 - QB ALA 70 20.06 +/- 6.76 0.680% * 0.0220% (0.22 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 865 (2.39, 0.94, 17.31 ppm): 7 chemical-shift based assignments, quality = 0.915, support = 3.46, residual support = 23.7: HB3 ASP- 28 - QG2 ILE 29 5.30 +/- 0.81 27.245% * 74.1307% (0.96 1.00 4.09 28.14) = 83.921% kept T HB3 GLU- 50 - QG2 ILE 29 7.51 +/- 2.49 17.242% * 15.1470% (0.70 10.00 0.11 0.98) = 10.851% kept HA1 GLY 58 - QG2 ILE 29 7.23 +/- 2.85 19.588% * 3.2439% (0.69 1.00 0.25 0.02) = 2.640% kept T HG2 PRO 112 - QG2 ILE 29 11.63 +/- 3.97 14.269% * 2.5697% (0.68 10.00 0.02 0.02) = 1.524% kept HG3 GLU- 50 - QG2 ILE 29 8.15 +/- 2.24 11.483% * 1.5037% (0.17 1.00 0.47 0.98) = 0.717% kept T HB3 PRO 35 - QG2 ILE 29 13.42 +/- 2.11 1.755% * 3.0523% (0.81 10.00 0.02 0.02) = 0.223% kept HB2 LYS+ 78 - QG2 ILE 29 13.06 +/- 4.17 8.418% * 0.3527% (0.93 1.00 0.02 0.02) = 0.123% kept Distance limit 4.38 A violated in 0 structures by 0.16 A, kept. Peak 885 (2.10, 2.14, 16.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 886 (2.09, 2.09, 17.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 898 (1.92, 0.95, 17.32 ppm): 14 chemical-shift based assignments, quality = 0.962, support = 4.66, residual support = 66.3: O T HB ILE 29 - QG2 ILE 29 2.11 +/- 0.01 65.214% * 52.9466% (0.96 10.0 10.00 4.93 70.25) = 91.879% kept T HB2 LEU 23 - QG2 ILE 29 5.76 +/- 1.88 6.507% * 46.3553% (0.99 1.0 10.00 1.69 21.63) = 8.026% kept T HG2 PRO 112 - QG2 ILE 29 11.63 +/- 3.97 12.330% * 0.1761% (0.32 1.0 10.00 0.02 0.02) = 0.058% T HB2 GLU- 75 - QG2 ILE 29 10.53 +/- 4.03 5.284% * 0.2059% (0.37 1.0 10.00 0.02 0.02) = 0.029% HB2 PRO 112 - QG2 ILE 29 12.31 +/- 3.91 1.840% * 0.0402% (0.73 1.0 1.00 0.02 0.02) = 0.002% HB3 GLU- 56 - QG2 ILE 29 11.04 +/- 2.80 0.870% * 0.0544% (0.99 1.0 1.00 0.02 0.02) = 0.001% HB2 PRO 116 - QG2 ILE 29 15.13 +/- 5.16 0.813% * 0.0377% (0.68 1.0 1.00 0.02 0.02) = 0.001% HB3 ARG+ 53 - QG2 ILE 29 9.82 +/- 2.00 1.303% * 0.0226% (0.41 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 31 - QG2 ILE 29 6.61 +/- 0.82 2.419% * 0.0109% (0.20 1.0 1.00 0.02 0.11) = 0.001% HD3 LYS+ 63 - QG2 ILE 29 12.98 +/- 1.93 0.517% * 0.0476% (0.86 1.0 1.00 0.02 0.02) = 0.001% HB3 GLN 102 - QG2 ILE 29 11.94 +/- 2.24 0.623% * 0.0377% (0.68 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 55 - QG2 ILE 29 9.51 +/- 2.94 1.787% * 0.0122% (0.22 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 10 - QG2 ILE 29 15.81 +/- 3.76 0.226% * 0.0377% (0.68 1.0 1.00 0.02 0.02) = 0.000% HB3 CYS 123 - QG2 ILE 29 16.38 +/- 3.82 0.266% * 0.0153% (0.28 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 901 (1.79, 4.09, 58.63 ppm): 11 chemical-shift based assignments, quality = 0.682, support = 2.46, residual support = 20.2: O T HB3 LYS+ 63 - HA LYS+ 63 2.87 +/- 0.24 40.902% * 52.9101% (0.72 10.0 10.00 2.10 20.25) = 50.977% kept O HG3 LYS+ 63 - HA LYS+ 63 2.84 +/- 0.51 44.440% * 46.8228% (0.64 10.0 1.00 2.84 20.25) = 49.015% kept HB2 GLU- 109 - HA LYS+ 63 16.82 +/- 6.30 10.112% * 0.0242% (0.33 1.0 1.00 0.02 0.02) = 0.006% HB3 ARG+ 84 - HA LYS+ 63 18.09 +/- 5.71 0.717% * 0.0371% (0.51 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 108 - HA LYS+ 63 17.04 +/- 5.89 0.496% * 0.0529% (0.72 1.0 1.00 0.02 0.02) = 0.001% HG3 ARG+ 53 - HA LYS+ 63 14.47 +/- 3.32 0.569% * 0.0392% (0.54 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 31 - HA LYS+ 63 18.87 +/- 4.74 0.289% * 0.0484% (0.66 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 72 - HA LYS+ 63 17.53 +/- 4.41 0.663% * 0.0184% (0.25 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 117 - HA LYS+ 63 18.35 +/- 6.77 1.061% * 0.0107% (0.15 1.0 1.00 0.02 3.15) = 0.000% HG3 LYS+ 108 - HA LYS+ 63 16.89 +/- 6.00 0.564% * 0.0120% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 18 - HA LYS+ 63 19.11 +/- 3.74 0.185% * 0.0242% (0.33 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 905 (1.74, 0.95, 17.40 ppm): 5 chemical-shift based assignments, quality = 0.659, support = 1.27, residual support = 9.04: T HB2 LEU 17 - QG2 ILE 29 10.14 +/- 3.99 24.242% * 54.7073% (0.49 10.00 0.73 2.90) = 47.016% kept HB3 LEU 23 - QG2 ILE 29 5.27 +/- 1.74 41.703% * 23.2871% (0.78 1.00 1.95 21.63) = 34.428% kept HB ILE 48 - QG2 ILE 29 7.18 +/- 2.58 26.453% * 19.2719% (0.88 1.00 1.42 1.27) = 18.073% kept HB2 GLN 16 - QG2 ILE 29 12.53 +/- 3.80 5.222% * 2.5045% (0.42 1.00 0.39 0.02) = 0.464% kept HB2 LYS+ 117 - QG2 ILE 29 15.84 +/- 4.71 2.380% * 0.2292% (0.74 1.00 0.02 0.02) = 0.019% Distance limit 4.36 A violated in 0 structures by 0.09 A, kept. Peak 910 (1.58, 0.95, 17.36 ppm): 11 chemical-shift based assignments, quality = 0.445, support = 3.4, residual support = 47.3: O HG12 ILE 29 - QG2 ILE 29 2.63 +/- 0.37 39.289% * 28.6615% (0.33 10.0 1.00 4.03 70.25) = 45.693% kept T HG LEU 17 - QG2 ILE 29 9.69 +/- 4.12 15.619% * 53.5873% (0.75 1.0 10.00 1.67 2.90) = 33.962% kept O HG13 ILE 29 - QG2 ILE 29 2.92 +/- 0.36 30.032% * 16.6284% (0.19 10.0 1.00 4.90 70.25) = 20.263% kept T QB ALA 42 - QG2 ILE 29 7.45 +/- 1.62 2.832% * 0.2866% (0.33 1.0 10.00 0.02 0.02) = 0.033% T HD3 LYS+ 60 - QG2 ILE 29 10.92 +/- 3.03 1.159% * 0.5772% (0.67 1.0 10.00 0.02 0.02) = 0.027% HB ILE 19 - QG2 ILE 29 7.85 +/- 1.56 2.392% * 0.0673% (0.78 1.0 1.00 0.02 0.02) = 0.007% HB3 LYS+ 32 - QG2 ILE 29 7.79 +/- 1.48 1.760% * 0.0729% (0.85 1.0 1.00 0.02 0.02) = 0.005% HD3 LYS+ 32 - QG2 ILE 29 7.10 +/- 1.95 3.773% * 0.0315% (0.37 1.0 1.00 0.02 0.02) = 0.005% HD3 LYS+ 81 - QG2 ILE 29 14.84 +/- 5.30 2.037% * 0.0510% (0.59 1.0 1.00 0.02 0.02) = 0.004% HB3 LEU 90 - QG2 ILE 29 13.88 +/- 4.04 0.807% * 0.0234% (0.27 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 110 - QG2 ILE 29 15.46 +/- 3.84 0.301% * 0.0130% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 911 (1.50, 4.07, 58.65 ppm): 5 chemical-shift based assignments, quality = 0.123, support = 0.02, residual support = 0.02: T QB ALA 70 - HA LYS+ 63 16.94 +/- 2.49 13.521% * 57.8186% (0.09 10.00 0.02 0.02) = 50.082% kept HD3 LYS+ 108 - HA LYS+ 63 17.88 +/- 5.88 17.130% * 12.8678% (0.20 1.00 0.02 0.02) = 14.120% kept HB3 LYS+ 44 - HA LYS+ 63 10.76 +/- 3.47 41.129% * 5.3019% (0.08 1.00 0.02 0.02) = 13.969% kept HB2 LYS+ 72 - HA LYS+ 63 17.21 +/- 4.29 16.313% * 12.4459% (0.19 1.00 0.02 0.02) = 13.007% kept HG3 LYS+ 72 - HA LYS+ 63 17.77 +/- 4.26 11.906% * 11.5659% (0.18 1.00 0.02 0.02) = 8.822% kept Distance limit 4.67 A violated in 18 structures by 4.70 A, eliminated. Peak unassigned. Peak 913 (1.48, 1.48, 17.38 ppm): 1 diagonal assignment: QB ALA 70 - QB ALA 70 (0.98) kept Peak 920 (1.15, 1.15, 17.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 923 (0.95, 0.94, 17.31 ppm): 1 diagonal assignment: QG2 ILE 29 - QG2 ILE 29 (0.99) kept Peak 926 (9.08, 4.13, 58.46 ppm): 4 chemical-shift based assignments, quality = 0.512, support = 4.42, residual support = 40.9: O HN GLU- 54 - HA ARG+ 53 3.57 +/- 0.14 75.508% * 99.7710% (0.51 10.0 4.42 40.93) = 99.976% kept HN LYS+ 66 - HA LYS+ 63 7.85 +/- 1.56 16.621% * 0.0611% (0.31 1.0 0.02 0.02) = 0.013% HN LYS+ 66 - HA ARG+ 53 16.36 +/- 5.29 5.919% * 0.1148% (0.59 1.0 0.02 0.02) = 0.009% HN GLU- 54 - HA LYS+ 63 15.24 +/- 3.65 1.951% * 0.0531% (0.27 1.0 0.02 0.02) = 0.001% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 927 (8.97, 0.02, 16.80 ppm): 6 chemical-shift based assignments, quality = 0.894, support = 5.57, residual support = 82.7: HN ILE 19 - QG2 ILE 19 3.02 +/- 0.73 42.091% * 56.9342% (0.96 6.17 108.96) = 75.120% kept HN MET 97 - QG2 ILE 19 5.02 +/- 1.69 21.368% * 30.5408% (0.80 3.96 3.85) = 20.456% kept HN THR 96 - QG2 ILE 19 5.84 +/- 1.72 14.209% * 4.9918% (0.19 2.73 0.51) = 2.223% kept HN PHE 21 - QG2 ILE 19 5.19 +/- 0.77 12.884% * 4.0469% (0.13 3.24 5.66) = 1.634% kept HN ARG+ 22 - QG2 ILE 19 6.83 +/- 1.12 5.881% * 2.4223% (0.24 1.05 0.19) = 0.447% kept HN LEU 17 - QG2 ILE 19 7.09 +/- 1.15 3.567% * 1.0642% (0.62 0.18 1.94) = 0.119% kept Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 928 (8.61, 0.02, 16.86 ppm): 4 chemical-shift based assignments, quality = 0.722, support = 5.96, residual support = 33.4: HN LYS+ 20 - QG2 ILE 19 2.87 +/- 0.94 70.611% * 94.4711% (0.73 6.00 33.60) = 99.283% kept HN THR 39 - QG2 ILE 19 6.71 +/- 2.50 19.778% * 1.5000% (0.17 0.39 3.66) = 0.442% kept HN SER 85 - QG2 ILE 19 10.09 +/- 2.98 4.117% * 2.6411% (0.45 0.27 0.02) = 0.162% kept HN VAL 80 - QG2 ILE 19 11.50 +/- 3.98 5.494% * 1.3877% (0.15 0.41 0.02) = 0.113% kept Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 929 (8.44, 4.13, 58.51 ppm): 14 chemical-shift based assignments, quality = 0.657, support = 4.29, residual support = 38.7: O HN ARG+ 53 - HA ARG+ 53 2.79 +/- 0.08 82.479% * 99.3103% (0.66 10.0 4.29 38.75) = 99.988% kept HN GLU- 107 - HA ARG+ 53 21.37 +/- 6.39 5.404% * 0.0488% (0.32 1.0 0.02 0.02) = 0.003% HN GLU- 75 - HA ARG+ 53 18.60 +/- 6.76 1.750% * 0.0944% (0.62 1.0 0.02 0.02) = 0.002% HN LEU 74 - HA ARG+ 53 19.63 +/- 5.80 0.825% * 0.1165% (0.77 1.0 0.02 0.02) = 0.001% HN CYS 123 - HA ARG+ 53 22.29 +/- 7.42 0.948% * 0.0944% (0.62 1.0 0.02 0.02) = 0.001% HN LEU 74 - HA LYS+ 63 14.69 +/- 3.44 1.568% * 0.0530% (0.35 1.0 0.02 0.02) = 0.001% HN ARG+ 53 - HA LYS+ 63 14.19 +/- 3.43 1.726% * 0.0452% (0.30 1.0 0.02 0.02) = 0.001% HN GLU- 75 - HA LYS+ 63 14.34 +/- 3.44 1.078% * 0.0429% (0.28 1.0 0.02 0.02) = 0.001% HN CYS 123 - HA LYS+ 63 16.67 +/- 4.81 1.038% * 0.0429% (0.28 1.0 0.02 0.02) = 0.001% HN GLU- 107 - HA LYS+ 63 17.16 +/- 6.37 1.754% * 0.0222% (0.15 1.0 0.02 0.02) = 0.000% HN HIS+ 14 - HA ARG+ 53 24.91 +/- 6.27 0.249% * 0.0633% (0.42 1.0 0.02 0.02) = 0.000% HN HIS+ 14 - HA LYS+ 63 24.34 +/- 6.13 0.410% * 0.0288% (0.19 1.0 0.02 0.02) = 0.000% HN GLY 92 - HA ARG+ 53 23.44 +/- 6.03 0.407% * 0.0257% (0.17 1.0 0.02 0.02) = 0.000% HN GLY 92 - HA LYS+ 63 21.70 +/- 5.48 0.365% * 0.0117% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 930 (7.34, 0.02, 16.81 ppm): 7 chemical-shift based assignments, quality = 0.791, support = 4.63, residual support = 54.6: QE PHE 34 - QG2 ILE 19 3.25 +/- 0.81 31.982% * 41.2442% (0.93 4.59 54.64) = 44.872% kept QD PHE 34 - QG2 ILE 19 3.05 +/- 0.93 37.568% * 28.1484% (0.55 5.34 54.64) = 35.973% kept HZ PHE 34 - QG2 ILE 19 4.36 +/- 1.26 18.596% * 30.2211% (0.93 3.37 54.64) = 19.117% kept HN VAL 47 - QG2 ILE 19 8.03 +/- 1.60 6.028% * 0.0906% (0.47 0.02 0.02) = 0.019% HN ARG+ 84 - QG2 ILE 19 10.79 +/- 3.12 3.958% * 0.0834% (0.43 0.02 0.02) = 0.011% HZ2 TRP 51 - QG2 ILE 19 11.73 +/- 1.38 1.257% * 0.1796% (0.93 0.02 0.02) = 0.008% HE22 GLN 102 - QG2 ILE 19 14.08 +/- 1.71 0.610% * 0.0326% (0.17 0.02 0.02) = 0.001% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 931 (4.87, 0.02, 16.86 ppm): 3 chemical-shift based assignments, quality = 0.643, support = 4.88, residual support = 103.5: O HA ILE 19 - QG2 ILE 19 2.71 +/- 0.41 71.855% * 87.7131% (0.65 10.0 4.97 108.96) = 94.984% kept HA THR 96 - QG2 ILE 19 5.56 +/- 1.99 27.333% * 12.1736% (0.57 1.0 3.17 0.51) = 5.015% kept HA ASP- 115 - QG2 ILE 19 14.86 +/- 2.94 0.813% * 0.1133% (0.84 1.0 0.02 0.02) = 0.001% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 932 (4.29, 4.13, 58.46 ppm): 32 chemical-shift based assignments, quality = 0.434, support = 2.34, residual support = 11.8: HA PRO 52 - HA ARG+ 53 4.34 +/- 0.18 23.416% * 68.6713% (0.52 2.26 9.77) = 79.880% kept HA GLU- 64 - HA LYS+ 63 4.60 +/- 0.33 20.453% * 18.6405% (0.11 2.82 21.34) = 18.939% kept HA ARG+ 84 - HA ARG+ 53 19.22 +/- 6.49 6.337% * 0.6079% (0.52 0.02 0.02) = 0.191% kept HD3 PRO 59 - HA ARG+ 53 10.94 +/- 2.85 3.193% * 0.6079% (0.52 0.02 0.02) = 0.096% HA THR 106 - HA ARG+ 53 20.92 +/- 6.43 2.319% * 0.8079% (0.69 0.02 0.02) = 0.093% HA GLU- 64 - HA ARG+ 53 15.66 +/- 5.06 6.184% * 0.2856% (0.24 0.02 0.02) = 0.088% HD3 PRO 59 - HA LYS+ 63 9.80 +/- 2.49 6.094% * 0.2819% (0.24 0.02 0.02) = 0.085% HA VAL 65 - HA LYS+ 63 6.79 +/- 0.63 6.483% * 0.2511% (0.21 0.02 0.02) = 0.081% HA CYS 121 - HA ARG+ 53 20.25 +/- 6.84 1.631% * 0.7919% (0.67 0.02 0.02) = 0.064% HA VAL 65 - HA ARG+ 53 16.40 +/- 5.31 1.767% * 0.5415% (0.46 0.02 0.02) = 0.048% HA LEU 90 - HA ARG+ 53 22.71 +/- 7.22 1.181% * 0.8079% (0.69 0.02 0.02) = 0.047% HB3 CYS 121 - HA ARG+ 53 21.21 +/- 7.07 1.135% * 0.8353% (0.71 0.02 0.02) = 0.047% HA VAL 122 - HA ARG+ 53 20.89 +/- 7.21 1.052% * 0.7728% (0.66 0.02 0.02) = 0.040% HA SER 85 - HA ARG+ 53 20.55 +/- 6.98 1.306% * 0.6079% (0.52 0.02 0.02) = 0.039% HB3 CYS 121 - HA LYS+ 63 15.37 +/- 4.35 1.537% * 0.3873% (0.33 0.02 0.02) = 0.030% HA CYS 121 - HA LYS+ 63 14.79 +/- 4.14 1.595% * 0.3672% (0.31 0.02 0.02) = 0.029% HA VAL 122 - HA LYS+ 63 15.30 +/- 4.79 1.610% * 0.3583% (0.30 0.02 0.02) = 0.029% HA PRO 52 - HA LYS+ 63 13.20 +/- 3.34 1.857% * 0.2819% (0.24 0.02 0.02) = 0.026% HA THR 106 - HA LYS+ 63 16.89 +/- 6.70 1.334% * 0.3746% (0.32 0.02 0.02) = 0.025% HA ILE 29 - HA ARG+ 53 12.13 +/- 2.11 1.762% * 0.2328% (0.20 0.02 0.02) = 0.020% HA LEU 90 - HA LYS+ 63 20.45 +/- 6.68 1.054% * 0.3746% (0.32 0.02 0.02) = 0.020% HA ARG+ 84 - HA LYS+ 63 16.86 +/- 4.96 1.086% * 0.2819% (0.24 0.02 0.02) = 0.015% HA SER 85 - HA LYS+ 63 17.76 +/- 5.23 1.003% * 0.2819% (0.24 0.02 0.02) = 0.014% HA GLU- 75 - HA ARG+ 53 18.98 +/- 6.39 0.742% * 0.2584% (0.22 0.02 0.02) = 0.010% HA VAL 94 - HA ARG+ 53 21.52 +/- 3.79 0.277% * 0.6398% (0.54 0.02 0.02) = 0.009% HA ASP- 36 - HA LYS+ 63 20.67 +/- 4.60 0.574% * 0.2967% (0.25 0.02 0.02) = 0.008% HA ASP- 36 - HA ARG+ 53 22.57 +/- 4.50 0.236% * 0.6398% (0.54 0.02 0.02) = 0.007% HA GLU- 75 - HA LYS+ 63 15.01 +/- 4.15 1.233% * 0.1198% (0.10 0.02 0.02) = 0.007% HA VAL 94 - HA LYS+ 63 20.65 +/- 4.44 0.364% * 0.2967% (0.25 0.02 0.02) = 0.005% HA ILE 29 - HA LYS+ 63 15.70 +/- 2.62 0.662% * 0.1079% (0.09 0.02 0.02) = 0.004% HA ALA 93 - HA ARG+ 53 23.46 +/- 4.47 0.226% * 0.1292% (0.11 0.02 0.02) = 0.001% HA ALA 93 - HA LYS+ 63 21.61 +/- 4.59 0.299% * 0.0599% (0.05 0.02 0.02) = 0.001% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 933 (4.12, 4.12, 58.42 ppm): 2 diagonal assignments: HA ARG+ 53 - HA ARG+ 53 (0.47) kept HA LYS+ 63 - HA LYS+ 63 (0.24) kept Peak 934 (3.74, 3.73, 58.36 ppm): 1 diagonal assignment: HA LEU 43 - HA LEU 43 (0.93) kept Peak 935 (2.25, 0.02, 16.85 ppm): 18 chemical-shift based assignments, quality = 0.91, support = 1.82, residual support = 3.32: HB3 PRO 35 - QG2 ILE 19 8.10 +/- 1.45 15.130% * 89.7290% (0.92 1.89 3.44) = 96.315% kept HB3 ASN 15 - QG2 ILE 19 9.63 +/- 1.58 9.229% * 0.9245% (0.90 0.02 0.10) = 0.605% kept HB VAL 80 - QG2 ILE 19 11.46 +/- 4.33 11.487% * 0.5836% (0.57 0.02 0.02) = 0.476% kept HG2 PRO 112 - QG2 ILE 19 12.82 +/- 2.10 4.356% * 1.0185% (0.99 0.02 0.02) = 0.315% kept HG3 GLU- 10 - QG2 ILE 19 12.74 +/- 3.71 5.563% * 0.7878% (0.76 0.02 0.02) = 0.311% kept HG3 GLU- 75 - QG2 ILE 19 11.14 +/- 2.44 7.379% * 0.5018% (0.49 0.02 0.02) = 0.263% kept HG2 GLU- 56 - QG2 ILE 19 15.78 +/- 3.76 3.843% * 0.8255% (0.80 0.02 0.02) = 0.225% kept HG3 GLU- 54 - QG2 ILE 19 16.25 +/- 3.32 3.397% * 0.9245% (0.90 0.02 0.02) = 0.223% kept HB3 LYS+ 117 - QG2 ILE 19 15.06 +/- 5.01 5.926% * 0.5018% (0.49 0.02 0.02) = 0.211% kept HG3 GLU- 56 - QG2 ILE 19 15.81 +/- 3.81 3.943% * 0.7081% (0.69 0.02 0.02) = 0.198% kept HA1 GLY 58 - QG2 ILE 19 12.25 +/- 1.89 5.596% * 0.4518% (0.44 0.02 0.02) = 0.179% kept HG2 GLU- 64 - QG2 ILE 19 13.69 +/- 2.90 3.915% * 0.6398% (0.62 0.02 0.02) = 0.178% kept HB3 PRO 52 - QG2 ILE 19 15.33 +/- 3.31 5.643% * 0.2866% (0.28 0.02 0.02) = 0.115% kept HG3 GLU- 107 - QG2 ILE 19 18.66 +/- 4.06 1.651% * 0.9752% (0.94 0.02 0.02) = 0.114% kept HB3 PRO 112 - QG2 ILE 19 13.44 +/- 2.38 3.968% * 0.3765% (0.36 0.02 0.02) = 0.106% kept HG3 GLU- 64 - QG2 ILE 19 13.55 +/- 2.54 3.420% * 0.3273% (0.32 0.02 0.02) = 0.079% HG3 GLU- 109 - QG2 ILE 19 16.44 +/- 4.41 3.046% * 0.2571% (0.25 0.02 0.02) = 0.056% HG3 GLN 102 - QG2 ILE 19 15.35 +/- 1.82 2.507% * 0.1805% (0.17 0.02 0.02) = 0.032% Distance limit 4.64 A violated in 8 structures by 1.48 A, kept. Peak 938 (1.90, 4.13, 58.43 ppm): 24 chemical-shift based assignments, quality = 0.599, support = 3.19, residual support = 38.5: O HB3 ARG+ 53 - HA ARG+ 53 2.71 +/- 0.28 42.637% * 95.8738% (0.61 10.0 3.21 38.75) = 98.513% kept HD3 LYS+ 63 - HA LYS+ 63 3.98 +/- 0.95 19.746% * 3.0475% (0.20 1.0 1.94 20.25) = 1.450% kept HB3 GLN 102 - HA LYS+ 63 13.53 +/- 5.90 11.484% * 0.0433% (0.27 1.0 0.02 0.02) = 0.012% HB2 PRO 112 - HA LYS+ 63 12.94 +/- 6.02 5.393% * 0.0520% (0.33 1.0 0.02 0.47) = 0.007% HB3 GLN 102 - HA ARG+ 53 15.63 +/- 5.09 1.869% * 0.0736% (0.46 1.0 0.02 0.02) = 0.003% HB3 GLU- 56 - HA ARG+ 53 8.40 +/- 1.78 3.930% * 0.0313% (0.20 1.0 0.02 0.02) = 0.003% HB2 LEU 23 - HA ARG+ 53 9.99 +/- 3.20 4.288% * 0.0282% (0.18 1.0 0.02 0.02) = 0.003% HG2 PRO 112 - HA LYS+ 63 12.59 +/- 5.54 3.744% * 0.0157% (0.10 1.0 0.02 0.47) = 0.001% HB2 PRO 112 - HA ARG+ 53 18.99 +/- 6.95 0.544% * 0.0882% (0.56 1.0 0.02 0.02) = 0.001% HB3 CYS 123 - HA LYS+ 63 17.89 +/- 4.86 0.568% * 0.0595% (0.38 1.0 0.02 0.02) = 0.001% HB3 CYS 123 - HA ARG+ 53 23.67 +/- 7.58 0.330% * 0.1011% (0.64 1.0 0.02 0.02) = 0.001% HG3 LYS+ 120 - HA LYS+ 63 16.55 +/- 5.34 0.784% * 0.0314% (0.20 1.0 0.02 0.02) = 0.001% HB3 ARG+ 53 - HA LYS+ 63 16.32 +/- 3.27 0.393% * 0.0564% (0.36 1.0 0.02 0.02) = 0.001% HD3 LYS+ 63 - HA ARG+ 53 16.20 +/- 3.43 0.333% * 0.0533% (0.34 1.0 0.02 0.02) = 0.000% HG2 GLU- 18 - HA ARG+ 53 20.54 +/- 3.76 0.164% * 0.0959% (0.61 1.0 0.02 0.02) = 0.000% HB3 GLN 16 - HA ARG+ 53 21.84 +/- 5.74 0.164% * 0.0959% (0.61 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - HA ARG+ 53 18.21 +/- 6.78 0.570% * 0.0267% (0.17 1.0 0.02 0.02) = 0.000% HB3 GLU- 56 - HA LYS+ 63 14.16 +/- 4.16 0.826% * 0.0184% (0.12 1.0 0.02 0.02) = 0.000% HB3 GLN 16 - HA LYS+ 63 20.50 +/- 5.52 0.247% * 0.0564% (0.36 1.0 0.02 0.02) = 0.000% HG2 GLU- 18 - HA LYS+ 63 18.87 +/- 4.08 0.239% * 0.0564% (0.36 1.0 0.02 0.02) = 0.000% HB ILE 29 - HA ARG+ 53 11.48 +/- 1.79 0.768% * 0.0156% (0.10 1.0 0.02 0.02) = 0.000% HG3 LYS+ 120 - HA ARG+ 53 22.40 +/- 6.66 0.176% * 0.0533% (0.34 1.0 0.02 0.02) = 0.000% HB2 LEU 23 - HA LYS+ 63 15.46 +/- 2.28 0.369% * 0.0166% (0.10 1.0 0.02 0.02) = 0.000% HB ILE 29 - HA LYS+ 63 14.56 +/- 2.27 0.435% * 0.0092% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 940 (1.65, 0.02, 16.87 ppm): 13 chemical-shift based assignments, quality = 0.552, support = 1.21, residual support = 2.8: HB3 MET 97 - QG2 ILE 19 4.23 +/- 1.09 32.144% * 32.6585% (0.41 1.34 3.85) = 71.417% kept HB3 ARG+ 22 - QG2 ILE 19 8.03 +/- 1.23 6.431% * 57.9910% (0.99 0.98 0.19) = 25.372% kept HG3 ARG+ 84 - QG2 ILE 19 10.74 +/- 3.75 8.451% * 1.8126% (0.25 0.12 0.02) = 1.042% kept HG LEU 43 - QG2 ILE 19 5.14 +/- 1.47 22.072% * 0.4056% (0.34 0.02 0.02) = 0.609% kept HB3 LYS+ 81 - QG2 ILE 19 12.78 +/- 4.88 6.381% * 1.2285% (0.22 0.09 0.02) = 0.533% kept HG LEU 23 - QG2 ILE 19 10.21 +/- 1.20 2.304% * 2.7588% (0.45 0.10 0.02) = 0.432% kept HB ILE 68 - QG2 ILE 19 13.57 +/- 4.11 6.582% * 0.4056% (0.34 0.02 0.02) = 0.182% kept HB3 LYS+ 66 - QG2 ILE 19 11.31 +/- 3.36 3.142% * 0.6731% (0.56 0.02 0.02) = 0.144% kept HG3 LYS+ 78 - QG2 ILE 19 13.06 +/- 3.35 6.979% * 0.1834% (0.15 0.02 0.02) = 0.087% HB ILE 100 - QG2 ILE 19 12.06 +/- 1.51 1.540% * 0.6255% (0.52 0.02 0.02) = 0.066% HG12 ILE 101 - QG2 ILE 19 11.45 +/- 1.63 2.017% * 0.4462% (0.37 0.02 0.02) = 0.061% HB VAL 122 - QG2 ILE 19 13.76 +/- 2.84 1.643% * 0.4056% (0.34 0.02 0.02) = 0.045% HB3 MET 126 - QG2 ILE 19 21.81 +/- 3.65 0.313% * 0.4056% (0.34 0.02 0.02) = 0.009% Distance limit 3.78 A violated in 0 structures by 0.25 A, kept. Peak 941 (1.16, 3.74, 58.38 ppm): 5 chemical-shift based assignments, quality = 0.951, support = 4.7, residual support = 166.8: O T HB2 LEU 43 - HA LEU 43 2.60 +/- 0.29 94.330% * 99.1290% (0.95 10.0 10.00 4.70 166.82) = 99.989% kept T HB2 LEU 74 - HA LEU 43 13.36 +/- 2.44 1.034% * 0.6230% (0.60 1.0 10.00 0.02 0.02) = 0.007% HG3 PRO 59 - HA LEU 43 13.03 +/- 2.93 1.941% * 0.1018% (0.98 1.0 1.00 0.02 0.02) = 0.002% QB ALA 33 - HA LEU 43 10.17 +/- 1.25 1.996% * 0.0540% (0.52 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 106 - HA LEU 43 17.57 +/- 4.78 0.699% * 0.0921% (0.88 1.0 1.00 0.02 0.02) = 0.001% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 942 (1.09, 0.02, 16.90 ppm): 3 chemical-shift based assignments, quality = 0.803, support = 2.39, residual support = 13.6: QG2 THR 95 - QG2 ILE 19 4.14 +/- 1.54 70.988% * 89.7498% (0.81 2.46 14.07) = 96.984% kept QG2 THR 79 - QG2 ILE 19 10.28 +/- 3.73 19.461% * 10.1153% (0.70 0.32 0.02) = 2.997% kept QG2 THR 61 - QG2 ILE 19 11.06 +/- 2.01 9.551% * 0.1350% (0.15 0.02 0.02) = 0.020% Distance limit 4.70 A violated in 1 structures by 0.20 A, kept. Peak 945 (0.69, 0.02, 16.84 ppm): 9 chemical-shift based assignments, quality = 0.974, support = 6.38, residual support = 104.4: T QD1 ILE 19 - QG2 ILE 19 2.29 +/- 0.57 41.563% * 45.2186% (1.00 1.0 10.00 6.84 108.96) = 58.231% kept O T HG12 ILE 19 - QG2 ILE 19 2.75 +/- 0.38 27.720% * 43.7362% (0.96 10.0 10.00 6.03 108.96) = 37.563% kept QG2 THR 96 - QG2 ILE 19 5.62 +/- 1.84 16.321% * 4.2396% (0.57 1.0 1.00 3.30 0.51) = 2.144% kept QG2 VAL 94 - QG2 ILE 19 5.54 +/- 1.63 9.992% * 6.6448% (0.98 1.0 1.00 2.99 0.64) = 2.057% kept QG2 ILE 68 - QG2 ILE 19 12.05 +/- 3.40 1.866% * 0.0444% (0.98 1.0 1.00 0.02 0.02) = 0.003% QG2 ILE 48 - QG2 ILE 19 9.02 +/- 1.83 0.891% * 0.0450% (0.99 1.0 1.00 0.02 0.02) = 0.001% QG2 ILE 101 - QG2 ILE 19 9.83 +/- 1.52 0.686% * 0.0406% (0.89 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 62 - QG2 ILE 19 10.85 +/- 1.71 0.490% * 0.0238% (0.53 1.0 1.00 0.02 0.02) = 0.000% HG LEU 74 - QG2 ILE 19 11.49 +/- 2.78 0.470% * 0.0070% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 946 (0.18, 0.03, 16.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 947 (0.02, 0.02, 16.85 ppm): 1 diagonal assignment: QG2 ILE 19 - QG2 ILE 19 (1.00) kept Peak 948 (-0.11, 3.73, 58.40 ppm): 1 chemical-shift based assignment, quality = 0.947, support = 4.55, residual support = 166.8: T QD1 LEU 43 - HA LEU 43 3.04 +/- 0.71 100.000% *100.0000% (0.95 10.00 4.55 166.82) = 100.000% kept Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 949 (-0.25, 0.03, 16.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 950 (8.25, 0.72, 16.73 ppm): 10 chemical-shift based assignments, quality = 0.473, support = 6.88, residual support = 51.3: HN SER 49 - QG2 ILE 48 3.51 +/- 0.70 54.918% * 80.3937% (0.46 7.28 54.49) = 94.088% kept HN GLY 58 - QG2 ILE 48 6.98 +/- 2.11 15.458% * 10.6249% (0.59 0.75 0.02) = 3.500% kept HN ASP- 115 - QG2 ILE 48 14.13 +/- 6.43 15.021% * 7.2753% (0.71 0.43 0.02) = 2.329% kept HN LEU 67 - QG2 ILE 48 10.09 +/- 2.63 5.151% * 0.3259% (0.68 0.02 0.02) = 0.036% HN THR 106 - QG2 ILE 48 14.43 +/- 3.39 1.619% * 0.3602% (0.75 0.02 0.02) = 0.012% HN GLN 16 - QG2 ILE 48 16.06 +/- 3.77 2.570% * 0.2209% (0.46 0.02 0.02) = 0.012% HN LYS+ 81 - QG2 ILE 48 14.85 +/- 3.97 1.703% * 0.3259% (0.68 0.02 0.02) = 0.012% HN GLU- 12 - QG2 ILE 48 19.49 +/- 4.19 0.986% * 0.3602% (0.75 0.02 0.02) = 0.008% HN VAL 94 - QG2 ILE 48 15.37 +/- 2.90 1.569% * 0.0528% (0.11 0.02 0.02) = 0.002% HN ASN 89 - QG2 ILE 48 17.59 +/- 3.41 1.005% * 0.0602% (0.13 0.02 0.02) = 0.001% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 951 (7.31, 0.71, 16.70 ppm): 7 chemical-shift based assignments, quality = 0.575, support = 7.7, residual support = 157.7: HN ILE 48 - QG2 ILE 48 3.07 +/- 0.66 61.536% * 54.2976% (0.56 8.08 179.57) = 85.297% kept HN VAL 47 - QG2 ILE 48 5.18 +/- 0.74 12.925% * 43.8114% (0.66 5.60 31.47) = 14.456% kept HZ PHE 34 - QG2 ILE 48 10.31 +/- 3.25 5.293% * 0.9015% (0.23 0.33 0.02) = 0.122% kept QE PHE 34 - QG2 ILE 48 9.25 +/- 2.52 5.916% * 0.6297% (0.23 0.23 0.02) = 0.095% HZ2 TRP 51 - QG2 ILE 48 8.51 +/- 2.13 10.340% * 0.0544% (0.23 0.02 0.02) = 0.014% QD PHE 34 - QG2 ILE 48 10.14 +/- 2.06 2.994% * 0.1420% (0.60 0.02 0.02) = 0.011% HN ARG+ 84 - QG2 ILE 48 14.51 +/- 2.67 0.996% * 0.1633% (0.68 0.02 0.02) = 0.004% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 952 (4.37, 0.72, 16.75 ppm): 9 chemical-shift based assignments, quality = 0.776, support = 1.2, residual support = 7.87: HB THR 61 - QG2 ILE 48 4.52 +/- 2.35 37.271% * 38.0219% (0.80 0.95 11.04) = 56.595% kept HA LYS+ 60 - QG2 ILE 48 6.09 +/- 2.57 18.267% * 58.1829% (0.74 1.57 3.82) = 42.446% kept HA TRP 51 - QG2 ILE 48 7.33 +/- 1.22 12.249% * 0.7613% (0.76 0.02 0.02) = 0.372% kept HA2 GLY 26 - QG2 ILE 48 11.23 +/- 2.81 9.955% * 0.7767% (0.78 0.02 0.02) = 0.309% kept HA SER 27 - QG2 ILE 48 12.16 +/- 3.05 5.115% * 0.6444% (0.64 0.02 0.02) = 0.132% kept HA ASN 57 - QG2 ILE 48 8.27 +/- 2.40 12.984% * 0.1242% (0.12 0.02 0.02) = 0.064% HA ALA 37 - QG2 ILE 48 14.38 +/- 2.13 1.248% * 0.6722% (0.67 0.02 0.02) = 0.033% HA ALA 91 - QG2 ILE 48 17.95 +/- 3.98 1.618% * 0.4556% (0.46 0.02 0.02) = 0.029% HA SER 88 - QG2 ILE 48 18.06 +/- 3.36 1.293% * 0.3608% (0.36 0.02 0.02) = 0.019% Distance limit 4.12 A violated in 1 structures by 0.21 A, kept. Peak 953 (3.44, 0.72, 16.73 ppm): 5 chemical-shift based assignments, quality = 0.79, support = 6.27, residual support = 141.8: O T HA ILE 48 - QG2 ILE 48 2.38 +/- 0.34 69.519% * 51.3508% (0.80 10.0 10.00 7.39 179.57) = 76.419% kept T HA VAL 62 - QG2 ILE 48 5.38 +/- 2.96 22.764% * 48.3604% (0.75 1.0 10.00 2.64 19.59) = 23.566% kept T HA VAL 40 - QG2 ILE 48 9.24 +/- 2.12 2.416% * 0.2550% (0.40 1.0 10.00 0.02 0.02) = 0.013% HA VAL 80 - QG2 ILE 48 13.19 +/- 3.57 1.656% * 0.0235% (0.37 1.0 1.00 0.02 0.02) = 0.001% HD3 PRO 31 - QG2 ILE 48 10.56 +/- 3.62 3.645% * 0.0104% (0.16 1.0 1.00 0.02 0.02) = 0.001% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 954 (1.74, 0.72, 16.71 ppm): 5 chemical-shift based assignments, quality = 0.797, support = 7.01, residual support = 179.5: O T HB ILE 48 - QG2 ILE 48 2.11 +/- 0.02 87.617% * 98.8909% (0.80 10.0 10.00 7.02 179.57) = 99.972% kept T HB3 LEU 23 - QG2 ILE 48 9.13 +/- 1.96 1.957% * 0.9210% (0.74 1.0 10.00 0.02 0.02) = 0.021% HB2 LEU 17 - QG2 ILE 48 13.84 +/- 4.15 8.335% * 0.0645% (0.52 1.0 1.00 0.02 0.02) = 0.006% HB2 LYS+ 117 - QG2 ILE 48 15.62 +/- 5.35 0.878% * 0.0895% (0.72 1.0 1.00 0.02 0.02) = 0.001% HB2 GLN 16 - QG2 ILE 48 15.82 +/- 4.06 1.212% * 0.0340% (0.27 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 955 (1.47, 0.72, 16.70 ppm): 6 chemical-shift based assignments, quality = 0.523, support = 6.38, residual support = 176.4: O HG13 ILE 48 - QG2 ILE 48 2.71 +/- 0.42 65.828% * 89.4302% (0.52 10.0 6.48 179.57) = 98.182% kept HG3 LYS+ 60 - QG2 ILE 48 6.53 +/- 2.25 10.327% * 6.4651% (0.37 1.0 2.04 3.82) = 1.113% kept HG2 PRO 59 - QG2 ILE 48 7.45 +/- 1.96 13.770% * 2.0796% (0.37 1.0 0.66 0.02) = 0.478% kept HB3 LYS+ 44 - QG2 ILE 48 6.56 +/- 1.48 7.409% * 1.7976% (0.64 1.0 0.33 0.02) = 0.222% kept HB3 LEU 67 - QG2 ILE 48 11.38 +/- 2.78 2.102% * 0.1232% (0.72 1.0 0.02 0.02) = 0.004% QB ALA 70 - QG2 ILE 48 14.78 +/- 2.53 0.565% * 0.1043% (0.61 1.0 0.02 0.02) = 0.001% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 960 (0.72, 0.72, 16.73 ppm): 1 diagonal assignment: QG2 ILE 48 - QG2 ILE 48 (0.63) kept Peak 963 (0.40, 0.72, 16.73 ppm): 2 chemical-shift based assignments, quality = 0.706, support = 7.02, residual support = 179.6: T QD1 ILE 48 - QG2 ILE 48 2.28 +/- 0.50 59.475% * 50.0000% (0.71 1.0 10.00 7.06 179.57) = 59.475% kept O T HG12 ILE 48 - QG2 ILE 48 2.71 +/- 0.45 40.525% * 50.0000% (0.71 10.0 10.00 6.98 179.57) = 40.525% kept Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 966 (9.09, 4.24, 57.49 ppm): 4 chemical-shift based assignments, quality = 0.308, support = 4.68, residual support = 26.1: O HN GLU- 54 - HA GLU- 54 2.85 +/- 0.13 84.907% * 99.8445% (0.31 10.0 4.68 26.09) = 99.994% kept HN LYS+ 66 - HA GLU- 54 17.38 +/- 5.55 2.388% * 0.1195% (0.37 1.0 0.02 0.02) = 0.003% HN LYS+ 66 - HA ASP- 82 14.47 +/- 4.93 10.646% * 0.0196% (0.06 1.0 0.02 0.02) = 0.002% HN GLU- 54 - HA ASP- 82 20.43 +/- 7.05 2.060% * 0.0164% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 967 (7.82, 4.24, 57.54 ppm): 6 chemical-shift based assignments, quality = 0.473, support = 2.77, residual support = 12.6: O HN LYS+ 55 - HA GLU- 54 3.41 +/- 0.22 77.730% * 99.8047% (0.47 10.0 2.77 12.61) = 99.996% kept HN LYS+ 63 - HA GLU- 54 15.52 +/- 3.18 1.410% * 0.1269% (0.60 1.0 0.02 0.02) = 0.002% HN ALA 93 - HA ASP- 82 14.99 +/- 5.66 16.883% * 0.0031% (0.01 1.0 0.02 0.02) = 0.001% HN ALA 93 - HA GLU- 54 24.47 +/- 5.60 0.770% * 0.0516% (0.24 1.0 0.02 0.02) = 0.001% HN LYS+ 55 - HA ASP- 82 20.21 +/- 6.65 2.008% * 0.0061% (0.03 1.0 0.02 0.02) = 0.000% HN LYS+ 63 - HA ASP- 82 18.56 +/- 4.47 1.199% * 0.0077% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 972 (2.51, 4.29, 57.24 ppm): 45 chemical-shift based assignments, quality = 0.552, support = 1.94, residual support = 16.9: O HB2 ASP- 36 - HA ASP- 36 2.74 +/- 0.23 32.863% * 88.6723% (0.56 10.0 1.93 17.13) = 98.207% kept HB3 PRO 35 - HA ASP- 36 4.96 +/- 0.38 5.741% * 4.5807% (0.21 1.0 2.62 3.03) = 0.886% kept HG2 PRO 112 - HA GLU- 75 8.81 +/- 5.35 9.981% * 0.9750% (0.06 1.0 2.09 4.95) = 0.328% kept HA1 GLY 58 - HA GLU- 56 6.54 +/- 0.77 3.009% * 2.2947% (0.13 1.0 2.12 1.15) = 0.233% kept HA1 GLY 58 - HA GLU- 75 15.31 +/- 5.71 3.379% * 1.4243% (0.16 1.0 1.12 0.96) = 0.162% kept HG2 PRO 112 - HA GLU- 64 11.49 +/- 5.54 4.518% * 1.0316% (0.05 1.0 2.53 0.28) = 0.157% kept HB VAL 40 - HA ASP- 36 9.56 +/- 3.23 6.647% * 0.0201% (0.12 1.0 0.02 0.02) = 0.004% HA1 GLY 58 - HA GLU- 64 10.88 +/- 3.51 3.408% * 0.0223% (0.14 1.0 0.02 0.02) = 0.003% HB2 ASP- 115 - HA SER 85 17.42 +/- 6.76 4.485% * 0.0151% (0.09 1.0 0.02 0.02) = 0.002% HG2 PRO 112 - HA GLU- 56 18.72 +/- 5.63 0.302% * 0.2009% (0.05 1.0 0.51 0.02) = 0.002% HB3 PRO 59 - HA GLU- 75 15.96 +/- 7.01 2.208% * 0.0256% (0.16 1.0 0.02 0.23) = 0.002% HG3 PRO 35 - HA ASP- 36 7.08 +/- 0.28 1.936% * 0.0286% (0.17 1.0 0.02 3.03) = 0.002% HB3 PRO 59 - HA GLU- 64 10.65 +/- 3.00 2.224% * 0.0224% (0.14 1.0 0.02 0.02) = 0.002% HB3 PRO 59 - HA GLU- 56 9.63 +/- 2.14 1.915% * 0.0217% (0.13 1.0 0.02 0.02) = 0.001% HG3 PRO 35 - HA SER 85 14.72 +/- 5.08 2.358% * 0.0122% (0.07 1.0 0.02 0.02) = 0.001% HB2 ASP- 36 - HA SER 85 14.80 +/- 5.06 0.733% * 0.0391% (0.24 1.0 0.02 0.02) = 0.001% HB3 PRO 59 - HA SER 85 19.24 +/- 6.17 0.434% * 0.0451% (0.27 1.0 0.02 0.02) = 0.001% HG3 MET 118 - HA ASP- 36 20.73 +/- 6.61 0.474% * 0.0286% (0.17 1.0 0.02 0.02) = 0.000% HG3 MET 118 - HA SER 85 17.29 +/- 6.92 1.034% * 0.0122% (0.07 1.0 0.02 0.02) = 0.000% HB3 PRO 59 - HA ASP- 36 21.28 +/- 4.07 0.111% * 0.1058% (0.64 1.0 0.02 0.02) = 0.000% HB VAL 40 - HA SER 85 12.85 +/- 5.15 1.354% * 0.0086% (0.05 1.0 0.02 0.02) = 0.000% HB VAL 40 - HA GLU- 64 14.48 +/- 4.50 2.681% * 0.0042% (0.03 1.0 0.02 0.02) = 0.000% HB2 ASP- 36 - HA GLU- 64 21.09 +/- 5.33 0.534% * 0.0194% (0.12 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HA ASP- 36 20.15 +/- 2.81 0.097% * 0.1054% (0.64 1.0 0.02 0.02) = 0.000% HB2 ASP- 115 - HA GLU- 64 15.66 +/- 7.36 1.309% * 0.0075% (0.05 1.0 0.02 0.02) = 0.000% HB3 PRO 35 - HA SER 85 14.79 +/- 4.76 0.644% * 0.0149% (0.09 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HA SER 85 18.36 +/- 4.79 0.199% * 0.0449% (0.27 1.0 0.02 0.02) = 0.000% HB2 ASP- 115 - HA GLU- 75 12.55 +/- 4.47 0.749% * 0.0086% (0.05 1.0 0.02 0.02) = 0.000% HB2 ASP- 115 - HA ASP- 36 21.51 +/- 4.55 0.171% * 0.0354% (0.22 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - HA ASP- 36 20.00 +/- 3.79 0.147% * 0.0385% (0.23 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - HA SER 85 16.22 +/- 3.49 0.300% * 0.0164% (0.10 1.0 0.02 0.02) = 0.000% HB2 ASP- 36 - HA GLU- 75 18.71 +/- 3.57 0.198% * 0.0222% (0.14 1.0 0.02 0.02) = 0.000% HG3 MET 118 - HA GLU- 75 13.19 +/- 2.99 0.579% * 0.0069% (0.04 1.0 0.02 0.02) = 0.000% HG3 PRO 35 - HA GLU- 75 17.08 +/- 3.95 0.566% * 0.0069% (0.04 1.0 0.02 0.02) = 0.000% HG3 MET 118 - HA GLU- 64 18.25 +/- 5.87 0.519% * 0.0060% (0.04 1.0 0.02 0.02) = 0.000% HB3 PRO 35 - HA GLU- 75 17.83 +/- 3.43 0.278% * 0.0085% (0.05 1.0 0.02 0.02) = 0.000% HB VAL 40 - HA GLU- 75 14.46 +/- 4.17 0.483% * 0.0049% (0.03 1.0 0.02 0.02) = 0.000% HB2 ASP- 36 - HA GLU- 56 23.92 +/- 5.11 0.087% * 0.0188% (0.11 1.0 0.02 0.02) = 0.000% HB2 ASP- 115 - HA GLU- 56 22.81 +/- 7.68 0.205% * 0.0072% (0.04 1.0 0.02 0.02) = 0.000% HG3 MET 118 - HA GLU- 56 23.69 +/- 7.91 0.244% * 0.0059% (0.04 1.0 0.02 0.02) = 0.000% HB VAL 40 - HA GLU- 56 17.02 +/- 4.35 0.337% * 0.0041% (0.03 1.0 0.02 0.02) = 0.000% HB3 PRO 35 - HA GLU- 64 21.13 +/- 4.46 0.140% * 0.0074% (0.05 1.0 0.02 0.02) = 0.000% HG3 PRO 35 - HA GLU- 56 22.44 +/- 5.89 0.163% * 0.0059% (0.04 1.0 0.02 0.02) = 0.000% HG3 PRO 35 - HA GLU- 64 20.78 +/- 4.34 0.145% * 0.0060% (0.04 1.0 0.02 0.02) = 0.000% HB3 PRO 35 - HA GLU- 56 23.18 +/- 5.43 0.112% * 0.0072% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 975 (8.82, 4.27, 57.06 ppm): 27 chemical-shift based assignments, quality = 0.746, support = 1.64, residual support = 3.22: O HN ASN 57 - HA GLU- 56 2.77 +/- 0.41 56.768% * 92.9220% (0.75 10.0 1.65 3.24) = 99.517% kept HN ASN 57 - HA GLU- 75 17.19 +/- 6.40 3.698% * 4.6080% (0.82 1.0 0.74 0.32) = 0.322% kept HN LYS+ 60 - HA GLU- 75 15.38 +/- 6.13 5.880% * 0.8637% (0.91 1.0 0.13 0.02) = 0.096% HN LYS+ 60 - HA GLU- 64 9.01 +/- 2.45 8.063% * 0.1303% (0.86 1.0 0.02 0.11) = 0.020% HN ASN 57 - HA GLU- 64 12.16 +/- 4.27 6.795% * 0.1179% (0.78 1.0 0.02 0.02) = 0.015% HN LYS+ 32 - HA SER 85 14.31 +/- 4.52 5.726% * 0.1290% (0.86 1.0 0.02 0.02) = 0.014% HN LYS+ 60 - HA GLU- 56 9.99 +/- 1.80 1.913% * 0.1245% (0.83 1.0 0.02 0.02) = 0.004% HN LYS+ 32 - HA GLU- 75 14.63 +/- 4.31 1.207% * 0.1338% (0.89 1.0 0.02 0.02) = 0.003% HN LYS+ 32 - HA GLU- 64 17.83 +/- 3.96 0.703% * 0.1268% (0.84 1.0 0.02 0.02) = 0.002% HN LYS+ 32 - HA ARG+ 84 14.16 +/- 3.90 1.363% * 0.0445% (0.30 1.0 0.02 0.02) = 0.001% HN LYS+ 32 - HA GLU- 56 18.31 +/- 3.61 0.426% * 0.1212% (0.80 1.0 0.02 0.02) = 0.001% HN LYS+ 60 - HA SER 85 19.04 +/- 4.97 0.373% * 0.1324% (0.88 1.0 0.02 0.02) = 0.001% HN LYS+ 32 - HA GLU- 10 14.01 +/- 4.80 1.946% * 0.0251% (0.17 1.0 0.02 0.02) = 0.001% HN ASN 57 - HA SER 85 19.44 +/- 5.40 0.344% * 0.1198% (0.79 1.0 0.02 0.02) = 0.001% HN LYS+ 60 - HA ARG+ 84 18.04 +/- 4.82 0.525% * 0.0457% (0.30 1.0 0.02 0.02) = 0.000% HN LYS+ 32 - HA ASP- 36 11.55 +/- 1.00 1.411% * 0.0122% (0.08 1.0 0.02 0.02) = 0.000% HN LYS+ 60 - HA GLU- 107 19.75 +/- 3.74 0.318% * 0.0530% (0.35 1.0 0.02 0.02) = 0.000% HN ASN 57 - HA ARG+ 84 18.11 +/- 5.05 0.393% * 0.0414% (0.27 1.0 0.02 0.02) = 0.000% HN LYS+ 32 - HA LYS+ 108 20.51 +/- 5.71 0.462% * 0.0258% (0.17 1.0 0.02 0.02) = 0.000% HN LYS+ 32 - HA GLU- 107 22.35 +/- 5.17 0.218% * 0.0516% (0.34 1.0 0.02 0.02) = 0.000% HN ASN 57 - HA GLU- 107 22.11 +/- 4.80 0.199% * 0.0480% (0.32 1.0 0.02 0.02) = 0.000% HN LYS+ 60 - HA LYS+ 108 18.75 +/- 3.73 0.268% * 0.0265% (0.18 1.0 0.02 0.02) = 0.000% HN LYS+ 60 - HA GLU- 10 25.23 +/- 6.06 0.241% * 0.0257% (0.17 1.0 0.02 0.02) = 0.000% HN ASN 57 - HA LYS+ 108 21.22 +/- 4.31 0.176% * 0.0240% (0.16 1.0 0.02 0.02) = 0.000% HN ASN 57 - HA GLU- 10 25.57 +/- 5.71 0.165% * 0.0233% (0.15 1.0 0.02 0.02) = 0.000% HN LYS+ 60 - HA ASP- 36 20.65 +/- 3.34 0.210% * 0.0125% (0.08 1.0 0.02 0.02) = 0.000% HN ASN 57 - HA ASP- 36 21.67 +/- 3.50 0.209% * 0.0113% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 977 (7.51, 0.83, 15.64 ppm): 4 chemical-shift based assignments, quality = 0.628, support = 3.57, residual support = 12.6: HE3 TRP 51 - QD1 ILE 29 3.02 +/- 1.07 93.285% * 98.6773% (0.63 3.57 12.59) = 99.969% kept HN ASP- 82 - QD1 ILE 29 13.66 +/- 4.62 2.830% * 0.4160% (0.47 0.02 0.02) = 0.013% HN ASP- 82 - QG1 VAL 13 15.25 +/- 4.71 2.726% * 0.3893% (0.44 0.02 0.02) = 0.012% HE3 TRP 51 - QG1 VAL 13 18.34 +/- 4.16 1.159% * 0.5174% (0.59 0.02 0.02) = 0.007% Distance limit 4.61 A violated in 0 structures by 0.01 A, kept. Peak 980 (4.35, 0.83, 15.60 ppm): 12 chemical-shift based assignments, quality = 0.271, support = 2.43, residual support = 11.7: HA TRP 51 - QD1 ILE 29 5.05 +/- 1.55 29.033% * 81.0105% (0.27 2.59 12.59) = 92.395% kept HA SER 27 - QD1 ILE 29 7.08 +/- 1.23 11.688% * 11.2443% (0.15 0.65 0.36) = 5.163% kept HA2 GLY 26 - QD1 ILE 29 6.14 +/- 2.13 24.446% * 1.3623% (0.59 0.02 0.02) = 1.308% kept HB THR 61 - QD1 ILE 29 8.79 +/- 2.77 16.132% * 1.0932% (0.48 0.02 0.02) = 0.693% kept HA LYS+ 60 - QD1 ILE 29 9.72 +/- 2.39 6.063% * 0.5600% (0.24 0.02 0.02) = 0.133% kept HB THR 61 - QG1 VAL 13 20.46 +/- 4.98 2.413% * 1.0824% (0.47 0.02 0.02) = 0.103% kept HA LYS+ 60 - QG1 VAL 13 20.91 +/- 5.79 3.104% * 0.5545% (0.24 0.02 0.02) = 0.068% HA ALA 37 - QG1 VAL 13 13.71 +/- 3.58 3.844% * 0.3894% (0.17 0.02 0.02) = 0.059% HA2 GLY 26 - QG1 VAL 13 19.35 +/- 3.23 0.596% * 1.3487% (0.59 0.02 0.02) = 0.032% HA TRP 51 - QG1 VAL 13 19.72 +/- 4.76 0.851% * 0.6183% (0.27 0.02 0.02) = 0.021% HA ALA 37 - QD1 ILE 29 14.96 +/- 1.42 1.192% * 0.3933% (0.17 0.02 0.02) = 0.018% HA SER 27 - QG1 VAL 13 18.66 +/- 2.60 0.638% * 0.3431% (0.15 0.02 0.02) = 0.009% Distance limit 4.08 A violated in 0 structures by 0.23 A, kept. Peak 984 (3.84, 3.84, 56.96 ppm): 1 diagonal assignment: HA LYS+ 117 - HA LYS+ 117 (0.93) kept Peak 988 (3.28, 0.83, 15.62 ppm): 4 chemical-shift based assignments, quality = 0.967, support = 0.02, residual support = 0.02: HD3 ARG+ 53 - QD1 ILE 29 8.63 +/- 2.55 48.837% * 25.4752% (0.98 0.02 0.02) = 49.388% kept HE3 LYS+ 63 - QD1 ILE 29 12.75 +/- 2.09 23.419% * 25.3060% (0.97 0.02 0.02) = 23.525% kept HE3 LYS+ 63 - QG1 VAL 13 22.02 +/- 6.37 16.308% * 24.5274% (0.94 0.02 0.02) = 15.878% kept HD3 ARG+ 53 - QG1 VAL 13 20.73 +/- 4.70 11.436% * 24.6914% (0.95 0.02 0.02) = 11.209% kept Distance limit 4.49 A violated in 15 structures by 3.39 A, eliminated. Peak unassigned. Peak 989 (3.08, 0.83, 15.62 ppm): 6 chemical-shift based assignments, quality = 0.402, support = 2.55, residual support = 12.1: HB3 TRP 51 - QD1 ILE 29 4.11 +/- 1.26 40.042% * 93.1845% (0.40 2.64 12.59) = 96.291% kept HA VAL 47 - QD1 ILE 29 5.14 +/- 2.10 30.742% * 4.0924% (0.51 0.09 0.02) = 3.247% kept HA1 GLY 58 - QD1 ILE 29 5.85 +/- 2.56 25.781% * 0.5929% (0.34 0.02 0.02) = 0.394% kept HA VAL 47 - QG1 VAL 13 16.84 +/- 4.05 1.886% * 0.8736% (0.49 0.02 0.02) = 0.043% HB3 TRP 51 - QG1 VAL 13 19.08 +/- 4.66 0.918% * 0.6826% (0.39 0.02 0.02) = 0.016% HA1 GLY 58 - QG1 VAL 13 19.96 +/- 4.30 0.630% * 0.5740% (0.32 0.02 0.02) = 0.009% Distance limit 4.25 A violated in 0 structures by 0.01 A, kept. Peak 990 (2.64, 4.21, 57.06 ppm): 24 chemical-shift based assignments, quality = 0.844, support = 3.58, residual support = 39.8: O HB3 ASP- 82 - HA ASP- 82 2.81 +/- 0.15 78.528% * 99.3253% (0.84 10.0 3.58 39.78) = 99.994% kept HB3 ASP- 36 - HA GLU- 12 15.71 +/- 3.71 1.001% * 0.0685% (0.58 1.0 0.02 0.02) = 0.001% HA1 GLY 58 - HA ASP- 82 18.27 +/- 5.91 0.600% * 0.1029% (0.87 1.0 0.02 0.02) = 0.001% HB3 ASP- 36 - HA ASP- 82 18.56 +/- 4.65 0.627% * 0.0923% (0.78 1.0 0.02 0.02) = 0.001% HB3 ASP- 36 - HA GLU- 10 14.71 +/- 5.41 4.006% * 0.0136% (0.12 1.0 0.02 0.02) = 0.001% HE2 LYS+ 20 - HA ASP- 82 16.46 +/- 5.93 2.894% * 0.0180% (0.15 1.0 0.02 0.02) = 0.001% HE2 LYS+ 120 - HA ASP- 82 14.95 +/- 4.06 1.085% * 0.0351% (0.30 1.0 0.02 0.02) = 0.000% HB3 ASP- 82 - HA GLU- 12 20.14 +/- 5.40 0.349% * 0.0737% (0.63 1.0 0.02 0.02) = 0.000% HB2 ASP- 25 - HA ASP- 82 21.73 +/- 7.06 0.513% * 0.0318% (0.27 1.0 0.02 0.02) = 0.000% HE2 LYS+ 120 - HA GLU- 12 21.64 +/- 8.69 0.618% * 0.0260% (0.22 1.0 0.02 0.02) = 0.000% HB3 ASP- 82 - HA LYS+ 108 20.54 +/- 6.04 0.975% * 0.0150% (0.13 1.0 0.02 0.02) = 0.000% HB2 ASP- 25 - HA LYS+ 108 19.54 +/- 8.21 2.651% * 0.0048% (0.04 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HA GLU- 12 24.53 +/- 3.98 0.162% * 0.0763% (0.65 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HA LYS+ 108 18.88 +/- 3.96 0.415% * 0.0156% (0.13 1.0 0.02 0.02) = 0.000% HE2 LYS+ 20 - HA GLU- 12 17.10 +/- 3.12 0.474% * 0.0134% (0.11 1.0 0.02 0.02) = 0.000% HB3 ASP- 82 - HA GLU- 10 19.99 +/- 5.45 0.418% * 0.0146% (0.12 1.0 0.02 0.02) = 0.000% HE2 LYS+ 120 - HA LYS+ 108 19.02 +/- 4.46 1.102% * 0.0053% (0.05 1.0 0.02 0.02) = 0.000% HE2 LYS+ 20 - HA LYS+ 108 19.46 +/- 6.44 1.786% * 0.0027% (0.02 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HA GLU- 10 24.11 +/- 4.92 0.182% * 0.0151% (0.13 1.0 0.02 0.02) = 0.000% HE2 LYS+ 120 - HA GLU- 10 22.19 +/- 8.53 0.526% * 0.0052% (0.04 1.0 0.02 0.02) = 0.000% HB2 ASP- 25 - HA GLU- 12 26.70 +/- 3.95 0.115% * 0.0236% (0.20 1.0 0.02 0.02) = 0.000% HB3 ASP- 36 - HA LYS+ 108 26.67 +/- 4.82 0.151% * 0.0140% (0.12 1.0 0.02 0.02) = 0.000% HE2 LYS+ 20 - HA GLU- 10 17.22 +/- 3.67 0.660% * 0.0026% (0.02 1.0 0.02 0.02) = 0.000% HB2 ASP- 25 - HA GLU- 10 26.41 +/- 4.91 0.161% * 0.0047% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 991 (2.29, 4.27, 56.99 ppm): 96 chemical-shift based assignments, quality = 0.389, support = 2.25, residual support = 16.0: O T HG3 GLU- 75 - HA GLU- 75 3.05 +/- 0.69 16.974% * 30.4331% (0.35 10.0 10.00 1.95 15.64) = 53.851% kept O T HG2 GLU- 64 - HA GLU- 64 3.38 +/- 0.63 12.756% * 23.3962% (0.27 10.0 10.00 2.78 23.41) = 31.113% kept HG2 PRO 112 - HA GLU- 75 8.81 +/- 5.35 6.374% * 7.9758% (0.88 1.0 1.00 2.09 4.95) = 5.300% kept HG2 PRO 112 - HA GLU- 64 11.49 +/- 5.54 3.451% * 9.7248% (0.89 1.0 1.00 2.53 0.28) = 3.499% kept HB2 PRO 86 - HA SER 85 5.51 +/- 0.14 2.796% * 9.2313% (0.93 1.0 1.00 2.31 0.58) = 2.690% kept HB3 PRO 86 - HA SER 85 5.06 +/- 0.11 3.403% * 4.2993% (0.30 1.0 1.00 3.30 0.58) = 1.525% kept HA1 GLY 58 - HA GLU- 56 6.54 +/- 0.77 1.758% * 3.3633% (0.37 1.0 1.00 2.12 1.15) = 0.617% kept HA1 GLY 58 - HA GLU- 75 15.31 +/- 5.71 2.236% * 2.3233% (0.48 1.0 1.00 1.12 0.96) = 0.541% kept HB3 PRO 112 - HA GLU- 64 12.03 +/- 6.16 1.638% * 1.4141% (0.52 1.0 1.00 0.63 0.28) = 0.241% kept T HB VAL 80 - HA SER 85 8.75 +/- 3.47 4.121% * 0.2607% (0.30 1.0 10.00 0.02 0.02) = 0.112% kept T HG3 GLU- 75 - HA GLU- 64 13.62 +/- 4.83 3.400% * 0.3066% (0.36 1.0 10.00 0.02 0.02) = 0.109% kept HG2 PRO 112 - HA GLU- 56 18.72 +/- 5.63 0.348% * 1.4768% (0.67 1.0 1.00 0.51 0.02) = 0.054% HG2 PRO 112 - HA ARG+ 84 14.41 +/- 3.61 0.328% * 1.1980% (0.47 1.0 1.00 0.59 0.02) = 0.041% T HG3 GLU- 75 - HA GLU- 56 18.75 +/- 6.37 1.689% * 0.2315% (0.27 1.0 10.00 0.02 0.02) = 0.041% T HG2 GLU- 64 - HA GLU- 75 14.13 +/- 4.46 1.592% * 0.2322% (0.27 1.0 10.00 0.02 0.02) = 0.039% T HB VAL 80 - HA ARG+ 84 7.46 +/- 2.01 2.343% * 0.1331% (0.15 1.0 10.00 0.02 0.02) = 0.033% T HB3 PRO 112 - HA SER 85 16.75 +/- 3.99 0.435% * 0.4629% (0.54 1.0 10.00 0.02 0.02) = 0.021% T HG2 GLU- 64 - HA GLU- 56 13.90 +/- 4.14 1.139% * 0.1766% (0.20 1.0 10.00 0.02 0.02) = 0.021% HB3 PRO 112 - HA GLU- 75 9.77 +/- 5.01 3.828% * 0.0444% (0.52 1.0 1.00 0.02 4.95) = 0.018% T HG2 GLU- 64 - HA SER 85 17.45 +/- 5.71 0.622% * 0.2419% (0.28 1.0 10.00 0.02 0.02) = 0.016% HB3 PRO 116 - HA GLU- 56 22.43 +/- 8.16 2.682% * 0.0494% (0.57 1.0 1.00 0.02 0.02) = 0.014% T HB3 PRO 112 - HA ARG+ 84 15.06 +/- 3.91 0.469% * 0.2364% (0.27 1.0 10.00 0.02 0.02) = 0.012% HA1 GLY 58 - HA GLU- 64 10.88 +/- 3.51 1.262% * 0.0419% (0.49 1.0 1.00 0.02 0.02) = 0.006% T HG2 GLU- 64 - HA ARG+ 84 16.59 +/- 5.19 0.427% * 0.1235% (0.14 1.0 10.00 0.02 0.02) = 0.005% HB3 PRO 35 - HA GLU- 10 12.89 +/- 5.34 2.721% * 0.0181% (0.21 1.0 1.00 0.02 0.02) = 0.005% HG3 GLU- 75 - HA ARG+ 84 9.54 +/- 4.01 2.652% * 0.0162% (0.19 1.0 1.00 0.02 0.02) = 0.004% HB3 PRO 35 - HA SER 85 14.79 +/- 4.76 0.458% * 0.0839% (0.97 1.0 1.00 0.02 0.02) = 0.004% HB3 PRO 116 - HA GLU- 64 15.38 +/- 5.97 0.575% * 0.0654% (0.76 1.0 1.00 0.02 0.02) = 0.004% HB2 LYS+ 44 - HA GLU- 64 11.45 +/- 3.68 0.468% * 0.0754% (0.87 1.0 1.00 0.02 0.02) = 0.004% HB2 PRO 86 - HA GLU- 64 20.56 +/- 6.96 0.389% * 0.0773% (0.90 1.0 1.00 0.02 0.24) = 0.003% HB2 PRO 86 - HA ARG+ 84 8.71 +/- 0.38 0.734% * 0.0408% (0.47 1.0 1.00 0.02 0.02) = 0.003% HB2 LYS+ 44 - HA GLU- 75 14.34 +/- 3.90 0.372% * 0.0749% (0.87 1.0 1.00 0.02 0.02) = 0.003% HB3 PRO 116 - HA GLU- 75 13.36 +/- 3.72 0.426% * 0.0649% (0.75 1.0 1.00 0.02 0.02) = 0.003% HB2 PRO 86 - HA GLU- 56 23.46 +/- 6.99 0.411% * 0.0583% (0.68 1.0 1.00 0.02 0.02) = 0.003% HB3 LYS+ 117 - HA GLU- 64 17.33 +/- 5.52 0.751% * 0.0307% (0.36 1.0 1.00 0.02 0.02) = 0.002% HB2 LYS+ 44 - HA SER 85 14.39 +/- 4.42 0.280% * 0.0780% (0.90 1.0 1.00 0.02 0.02) = 0.002% T HG3 GLU- 75 - HA GLU- 107 17.85 +/- 4.51 0.135% * 0.1578% (0.18 1.0 10.00 0.02 0.02) = 0.002% HG2 PRO 112 - HA SER 85 16.22 +/- 3.49 0.253% * 0.0794% (0.92 1.0 1.00 0.02 0.02) = 0.002% HG3 GLU- 75 - HA SER 85 11.43 +/- 3.77 0.630% * 0.0317% (0.37 1.0 1.00 0.02 0.02) = 0.002% HB2 LYS+ 44 - HA GLU- 56 14.15 +/- 3.92 0.340% * 0.0569% (0.66 1.0 1.00 0.02 0.02) = 0.002% T HG2 GLU- 64 - HA GLU- 107 17.57 +/- 5.35 0.156% * 0.1204% (0.14 1.0 10.00 0.02 0.02) = 0.002% HB3 PRO 116 - HA SER 85 18.19 +/- 5.31 0.271% * 0.0676% (0.78 1.0 1.00 0.02 0.02) = 0.002% HB VAL 80 - HA GLU- 64 15.24 +/- 5.38 0.682% * 0.0252% (0.29 1.0 1.00 0.02 0.02) = 0.002% HB VAL 80 - HA GLU- 56 17.03 +/- 7.62 0.812% * 0.0190% (0.22 1.0 1.00 0.02 0.02) = 0.002% HB VAL 80 - HA GLU- 75 10.70 +/- 1.83 0.563% * 0.0250% (0.29 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 86 - HA ARG+ 84 7.80 +/- 0.54 1.032% * 0.0133% (0.15 1.0 1.00 0.02 0.02) = 0.001% HB2 PRO 86 - HA GLU- 75 15.22 +/- 3.39 0.177% * 0.0767% (0.89 1.0 1.00 0.02 0.02) = 0.001% T HG3 GLU- 75 - HA LYS+ 108 16.28 +/- 4.28 0.176% * 0.0698% (0.08 1.0 10.00 0.02 0.02) = 0.001% HB3 PRO 112 - HA GLU- 56 19.60 +/- 5.97 0.361% * 0.0338% (0.39 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 117 - HA GLU- 56 23.39 +/- 8.06 0.509% * 0.0231% (0.27 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 86 - HA GLU- 64 20.07 +/- 7.01 0.458% * 0.0252% (0.29 1.0 1.00 0.02 0.24) = 0.001% HG2 PRO 112 - HA LYS+ 108 10.64 +/- 2.42 0.650% * 0.0175% (0.20 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 112 - HA GLU- 107 13.33 +/- 2.47 0.248% * 0.0395% (0.46 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 44 - HA ARG+ 84 13.89 +/- 3.63 0.226% * 0.0398% (0.46 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 35 - HA ARG+ 84 15.56 +/- 4.07 0.205% * 0.0428% (0.50 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 35 - HA GLU- 75 17.83 +/- 3.43 0.107% * 0.0805% (0.93 1.0 1.00 0.02 0.02) = 0.001% T HG3 GLU- 75 - HA GLU- 10 20.26 +/- 5.50 0.120% * 0.0684% (0.08 1.0 10.00 0.02 0.02) = 0.001% HB3 PRO 35 - HA GLU- 64 21.13 +/- 4.46 0.087% * 0.0811% (0.94 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 117 - HA SER 85 18.03 +/- 6.02 0.222% * 0.0317% (0.37 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 116 - HA ARG+ 84 17.22 +/- 4.46 0.203% * 0.0345% (0.40 1.0 1.00 0.02 0.02) = 0.001% HA1 GLY 58 - HA SER 85 18.36 +/- 4.79 0.146% * 0.0434% (0.50 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 44 - HA GLU- 107 21.07 +/- 5.12 0.157% * 0.0388% (0.45 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 117 - HA GLU- 75 14.09 +/- 2.34 0.199% * 0.0304% (0.35 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 86 - HA GLU- 56 22.80 +/- 6.76 0.314% * 0.0190% (0.22 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 86 - HA GLU- 75 14.45 +/- 3.31 0.212% * 0.0250% (0.29 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 112 - HA GLU- 107 14.21 +/- 2.24 0.192% * 0.0230% (0.27 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 35 - HA GLU- 56 23.18 +/- 5.43 0.071% * 0.0612% (0.71 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 86 - HA GLU- 10 19.18 +/- 7.32 0.253% * 0.0172% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 112 - HA LYS+ 108 11.52 +/- 2.20 0.406% * 0.0102% (0.12 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HA ARG+ 84 17.20 +/- 4.42 0.186% * 0.0221% (0.26 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 116 - HA GLU- 10 22.03 +/- 9.00 0.250% * 0.0146% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 117 - HA ARG+ 84 16.96 +/- 4.84 0.207% * 0.0162% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HA LYS+ 108 19.28 +/- 5.00 0.154% * 0.0172% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 116 - HA GLU- 107 19.24 +/- 4.04 0.078% * 0.0337% (0.39 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 10 22.60 +/- 6.85 0.143% * 0.0171% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HA GLU- 10 20.04 +/- 6.24 0.134% * 0.0168% (0.20 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HA GLU- 107 19.84 +/- 4.17 0.096% * 0.0216% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 86 - HA GLU- 107 26.71 +/- 5.78 0.052% * 0.0398% (0.46 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 112 - HA GLU- 10 22.54 +/- 7.45 0.186% * 0.0100% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 116 - HA LYS+ 108 16.92 +/- 3.83 0.121% * 0.0149% (0.17 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HA LYS+ 108 16.13 +/- 5.50 0.293% * 0.0053% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB VAL 80 - HA GLU- 107 22.13 +/- 6.05 0.111% * 0.0130% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 86 - HA GLU- 10 19.31 +/- 6.87 0.203% * 0.0056% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 35 - HA GLU- 107 28.11 +/- 4.69 0.026% * 0.0418% (0.48 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 117 - HA GLU- 107 21.68 +/- 5.14 0.065% * 0.0158% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 86 - HA LYS+ 108 24.87 +/- 5.02 0.056% * 0.0176% (0.20 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HA LYS+ 108 18.88 +/- 3.96 0.096% * 0.0096% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 117 - HA GLU- 10 21.27 +/- 9.69 0.129% * 0.0068% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB VAL 80 - HA GLU- 10 20.63 +/- 5.26 0.125% * 0.0056% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 86 - HA GLU- 107 26.15 +/- 5.69 0.051% * 0.0130% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB VAL 80 - HA LYS+ 108 20.62 +/- 4.60 0.101% * 0.0057% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 117 - HA LYS+ 108 19.57 +/- 4.68 0.083% * 0.0070% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 35 - HA LYS+ 108 26.17 +/- 4.99 0.030% * 0.0185% (0.21 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HA GLU- 10 24.11 +/- 4.92 0.049% * 0.0094% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 86 - HA LYS+ 108 24.39 +/- 4.85 0.053% * 0.0057% (0.07 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HA GLU- 10 25.48 +/- 5.62 0.045% * 0.0052% (0.06 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 992 (2.21, 4.22, 56.98 ppm): 114 chemical-shift based assignments, quality = 0.239, support = 2.09, residual support = 3.76: HG3 GLU- 109 - HA LYS+ 108 5.15 +/- 1.11 8.092% * 30.2216% (0.20 1.0 3.41 6.46) = 48.993% kept O HG3 GLU- 56 - HA GLU- 56 3.40 +/- 0.64 16.890% * 8.0256% (0.02 10.0 1.00 2.07) = 27.154% kept HG3 GLN 16 - HA GLU- 12 7.60 +/- 2.04 3.013% * 21.5155% (0.94 1.0 0.51 0.02) = 12.987% kept HG2 GLN 16 - HA GLU- 12 7.49 +/- 2.26 5.305% * 3.6520% (0.17 1.0 0.49 0.02) = 3.881% kept HA1 GLY 58 - HA GLU- 56 6.54 +/- 0.77 2.485% * 4.5476% (0.05 1.0 2.12 1.15) = 2.264% kept HG3 GLU- 109 - HA GLU- 107 6.94 +/- 1.98 3.711% * 1.4279% (0.05 1.0 0.59 0.02) = 1.061% kept HG3 GLU- 64 - HA GLU- 56 13.31 +/- 3.90 1.300% * 1.8211% (0.09 1.0 0.45 0.02) = 0.474% kept HB3 GLU- 75 - HA GLU- 56 17.99 +/- 6.87 4.535% * 0.4720% (0.02 1.0 0.57 0.02) = 0.429% kept HB3 PRO 35 - HA GLU- 12 13.69 +/- 4.73 2.081% * 0.6559% (0.74 1.0 0.02 0.02) = 0.273% kept HG3 GLU- 18 - HA GLU- 10 11.99 +/- 4.76 5.218% * 0.2596% (0.29 1.0 0.02 0.02) = 0.271% kept HG2 PRO 112 - HA GLU- 56 18.72 +/- 5.63 0.419% * 3.0159% (0.13 1.0 0.51 0.02) = 0.253% kept HB3 PRO 35 - HA GLU- 10 12.89 +/- 5.34 4.277% * 0.2747% (0.31 1.0 0.02 0.02) = 0.235% kept HB3 GLU- 75 - HA ASP- 82 10.07 +/- 2.91 1.115% * 0.8629% (0.08 1.0 0.24 0.02) = 0.193% kept HG3 GLN 16 - HA GLU- 10 8.99 +/- 3.04 2.233% * 0.3504% (0.39 1.0 0.02 0.25) = 0.157% kept HG3 GLU- 18 - HA GLU- 12 11.42 +/- 3.48 1.126% * 0.6198% (0.70 1.0 0.02 0.02) = 0.140% kept HG3 GLN 16 - HA ASP- 82 16.70 +/- 5.67 0.949% * 0.5117% (0.57 1.0 0.02 0.02) = 0.097% HB3 PRO 52 - HA GLU- 56 6.74 +/- 2.45 7.539% * 0.0532% (0.06 1.0 0.02 0.02) = 0.080% HG2 PRO 112 - HA LYS+ 108 10.64 +/- 2.42 1.051% * 0.3638% (0.41 1.0 0.02 0.02) = 0.077% HG3 MET 97 - HA ASP- 82 16.96 +/- 5.24 0.811% * 0.4682% (0.53 1.0 0.02 0.02) = 0.076% HG2 PRO 112 - HA GLU- 12 21.94 +/- 7.46 0.355% * 0.8520% (0.96 1.0 0.02 0.02) = 0.061% HG2 GLN 16 - HA GLU- 10 8.66 +/- 3.50 4.592% * 0.0626% (0.07 1.0 0.02 0.25) = 0.058% HG2 GLU- 64 - HA ASP- 82 18.27 +/- 5.96 0.449% * 0.4975% (0.56 1.0 0.02 0.02) = 0.045% HB2 GLU- 50 - HA GLU- 56 9.32 +/- 3.40 1.847% * 0.0950% (0.11 1.0 0.02 0.02) = 0.035% HG3 GLU- 18 - HA ASP- 82 16.06 +/- 4.99 0.457% * 0.3791% (0.43 1.0 0.02 0.02) = 0.035% HG2 PRO 112 - HA ASP- 82 15.85 +/- 4.62 0.326% * 0.5211% (0.58 1.0 0.02 0.02) = 0.034% HG3 GLU- 64 - HA ASP- 82 18.12 +/- 5.84 0.383% * 0.3537% (0.40 1.0 0.02 0.02) = 0.027% HG3 GLU- 64 - HA LYS+ 108 15.93 +/- 5.31 0.511% * 0.2469% (0.28 1.0 0.02 0.02) = 0.025% HG2 GLU- 64 - HA LYS+ 108 16.13 +/- 5.50 0.362% * 0.3474% (0.39 1.0 0.02 0.02) = 0.025% HG3 MET 126 - HA ASP- 82 21.47 +/- 6.17 0.241% * 0.5038% (0.57 1.0 0.02 0.02) = 0.024% HG3 MET 126 - HA LYS+ 108 20.84 +/- 6.17 0.336% * 0.3517% (0.39 1.0 0.02 0.02) = 0.024% HB2 GLU- 50 - HA LYS+ 108 17.17 +/- 5.63 0.386% * 0.2918% (0.33 1.0 0.02 0.02) = 0.023% HG3 MET 97 - HA GLU- 12 18.18 +/- 4.14 0.146% * 0.7655% (0.86 1.0 0.02 0.02) = 0.022% HG2 GLU- 64 - HA GLU- 56 13.90 +/- 4.14 0.790% * 0.1130% (0.13 1.0 0.02 0.02) = 0.018% HG2 MET 126 - HA LYS+ 108 21.28 +/- 6.25 0.348% * 0.2504% (0.28 1.0 0.02 0.02) = 0.017% HG3 GLU- 18 - HA LYS+ 108 21.98 +/- 5.50 0.322% * 0.2647% (0.30 1.0 0.02 0.02) = 0.017% HB3 PRO 35 - HA ASP- 82 18.31 +/- 4.56 0.201% * 0.4011% (0.45 1.0 0.02 0.02) = 0.016% HG3 MET 97 - HA GLU- 10 17.99 +/- 5.09 0.244% * 0.3206% (0.36 1.0 0.02 0.02) = 0.016% HG3 GLN 102 - HA LYS+ 108 14.28 +/- 3.47 0.349% * 0.2211% (0.25 1.0 0.02 0.02) = 0.015% HG2 MET 126 - HA ASP- 82 21.99 +/- 5.73 0.201% * 0.3586% (0.40 1.0 0.02 0.02) = 0.014% HG3 GLN 102 - HA ASP- 82 21.79 +/- 6.69 0.228% * 0.3166% (0.36 1.0 0.02 0.02) = 0.014% HG2 GLN 16 - HA ASP- 82 16.71 +/- 5.45 0.751% * 0.0914% (0.10 1.0 0.02 0.02) = 0.014% HG3 GLU- 109 - HA ASP- 82 20.76 +/- 7.69 0.269% * 0.2541% (0.29 1.0 0.02 0.02) = 0.014% HG3 MET 97 - HA LYS+ 108 20.10 +/- 5.67 0.207% * 0.3269% (0.37 1.0 0.02 0.02) = 0.014% HG2 PRO 112 - HA GLU- 10 22.60 +/- 6.85 0.171% * 0.3568% (0.40 1.0 0.02 0.02) = 0.012% HG3 MET 126 - HA GLU- 12 29.09 +/- 9.55 0.074% * 0.8237% (0.92 1.0 0.02 0.02) = 0.012% HB VAL 99 - HA ASP- 82 17.40 +/- 5.43 0.504% * 0.1162% (0.13 1.0 0.02 0.02) = 0.012% HB2 GLU- 50 - HA ASP- 82 19.52 +/- 5.16 0.136% * 0.4180% (0.47 1.0 0.02 0.02) = 0.011% HG2 GLU- 64 - HA GLU- 12 25.38 +/- 4.84 0.064% * 0.8135% (0.91 1.0 0.02 0.02) = 0.010% HB2 GLU- 50 - HA GLU- 12 24.39 +/- 4.93 0.075% * 0.6835% (0.77 1.0 0.02 0.02) = 0.010% HG3 GLN 102 - HA GLU- 107 13.88 +/- 3.17 0.845% * 0.0603% (0.07 1.0 0.02 0.02) = 0.010% HB3 PRO 52 - HA ASP- 82 21.57 +/- 6.83 0.210% * 0.2340% (0.26 1.0 0.02 0.02) = 0.010% HB3 PRO 104 - HA LYS+ 108 11.76 +/- 2.66 0.635% * 0.0721% (0.08 1.0 0.02 0.02) = 0.009% HG2 MET 126 - HA GLU- 12 29.53 +/- 9.35 0.072% * 0.5863% (0.66 1.0 0.02 0.02) = 0.008% HB3 PRO 52 - HA GLU- 12 26.95 +/- 7.14 0.104% * 0.3827% (0.43 1.0 0.02 0.02) = 0.008% HB VAL 99 - HA LYS+ 108 15.86 +/- 4.96 0.485% * 0.0811% (0.09 1.0 0.02 0.02) = 0.008% HG2 PRO 112 - HA GLU- 107 13.33 +/- 2.47 0.389% * 0.0993% (0.11 1.0 0.02 0.02) = 0.008% HG3 MET 126 - HA GLU- 10 29.13 +/- 9.77 0.102% * 0.3450% (0.39 1.0 0.02 0.02) = 0.007% HG3 GLU- 64 - HA GLU- 12 25.41 +/- 4.65 0.060% * 0.5783% (0.65 1.0 0.02 0.02) = 0.007% HA1 GLY 58 - HA ASP- 82 18.27 +/- 5.91 0.181% * 0.1884% (0.21 1.0 0.02 0.02) = 0.007% HG3 GLU- 109 - HA GLU- 12 26.53 +/- 8.57 0.081% * 0.4155% (0.47 1.0 0.02 0.02) = 0.007% HB VAL 99 - HA GLU- 107 16.57 +/- 4.69 1.460% * 0.0221% (0.02 1.0 0.02 0.02) = 0.006% HB VAL 99 - HA GLU- 56 15.04 +/- 3.97 1.180% * 0.0264% (0.03 1.0 0.02 0.02) = 0.006% HG3 GLN 16 - HA LYS+ 108 23.51 +/- 6.06 0.084% * 0.3572% (0.40 1.0 0.02 0.02) = 0.006% HG3 GLN 102 - HA GLU- 56 15.58 +/- 4.15 0.367% * 0.0719% (0.08 1.0 0.02 0.02) = 0.005% HG2 GLU- 64 - HA GLU- 10 25.48 +/- 5.62 0.075% * 0.3407% (0.38 1.0 0.02 0.02) = 0.005% HB2 GLU- 50 - HA GLU- 10 24.21 +/- 6.04 0.089% * 0.2863% (0.32 1.0 0.02 0.02) = 0.005% HG2 MET 126 - HA GLU- 10 29.59 +/- 9.55 0.098% * 0.2456% (0.28 1.0 0.02 0.02) = 0.005% HB2 GLU- 50 - HA GLU- 107 18.30 +/- 5.66 0.292% * 0.0797% (0.09 1.0 0.02 0.02) = 0.005% HB3 PRO 35 - HA LYS+ 108 26.17 +/- 4.99 0.076% * 0.2800% (0.31 1.0 0.02 0.02) = 0.004% HG3 MET 97 - HA GLU- 107 21.28 +/- 5.49 0.232% * 0.0892% (0.10 1.0 0.02 0.02) = 0.004% HB3 GLU- 75 - HA GLU- 12 19.28 +/- 5.40 0.171% * 0.1196% (0.13 1.0 0.02 0.02) = 0.004% HB3 PRO 52 - HA LYS+ 108 21.69 +/- 6.20 0.119% * 0.1634% (0.18 1.0 0.02 0.02) = 0.004% HG2 GLU- 64 - HA GLU- 107 17.57 +/- 5.35 0.203% * 0.0948% (0.11 1.0 0.02 0.02) = 0.004% HA1 GLY 58 - HA GLU- 12 24.53 +/- 3.98 0.061% * 0.3081% (0.35 1.0 0.02 0.02) = 0.004% HG3 GLU- 109 - HA GLU- 10 26.80 +/- 8.29 0.107% * 0.1740% (0.20 1.0 0.02 0.02) = 0.004% HG3 MET 126 - HA GLU- 107 22.16 +/- 6.59 0.175% * 0.0960% (0.11 1.0 0.02 0.02) = 0.003% HG3 GLU- 64 - HA GLU- 107 17.44 +/- 5.10 0.246% * 0.0674% (0.08 1.0 0.02 0.02) = 0.003% HG3 GLU- 64 - HA GLU- 10 25.46 +/- 5.42 0.067% * 0.2422% (0.27 1.0 0.02 0.02) = 0.003% HA1 GLY 58 - HA LYS+ 108 18.88 +/- 3.96 0.120% * 0.1315% (0.15 1.0 0.02 0.02) = 0.003% HG3 GLN 102 - HA GLU- 12 29.81 +/- 3.11 0.029% * 0.5177% (0.58 1.0 0.02 0.02) = 0.003% HG3 MET 97 - HA GLU- 56 18.72 +/- 3.53 0.140% * 0.1064% (0.12 1.0 0.02 0.02) = 0.003% HG2 MET 126 - HA GLU- 107 22.46 +/- 6.78 0.209% * 0.0683% (0.08 1.0 0.02 0.02) = 0.003% HB3 PRO 52 - HA GLU- 10 26.72 +/- 7.49 0.082% * 0.1603% (0.18 1.0 0.02 0.02) = 0.003% HB VAL 99 - HA GLU- 12 21.95 +/- 3.03 0.068% * 0.1900% (0.21 1.0 0.02 0.02) = 0.003% HG3 GLN 16 - HA GLU- 56 23.16 +/- 5.49 0.107% * 0.1163% (0.13 1.0 0.02 0.02) = 0.002% HB3 PRO 104 - HA GLU- 107 10.51 +/- 1.30 0.629% * 0.0197% (0.02 1.0 0.02 0.02) = 0.002% HG3 MET 126 - HA GLU- 56 29.09 +/- 7.37 0.108% * 0.1145% (0.13 1.0 0.02 0.02) = 0.002% HB3 GLU- 75 - HA LYS+ 108 15.94 +/- 3.98 0.220% * 0.0511% (0.06 1.0 0.02 0.02) = 0.002% HB3 PRO 35 - HA GLU- 56 23.18 +/- 5.43 0.119% * 0.0911% (0.10 1.0 0.02 0.02) = 0.002% HG3 GLU- 18 - HA GLU- 107 23.65 +/- 5.46 0.149% * 0.0722% (0.08 1.0 0.02 0.02) = 0.002% HG3 GLU- 56 - HA ASP- 82 21.12 +/- 7.01 0.147% * 0.0706% (0.08 1.0 0.02 0.02) = 0.002% HA1 GLY 58 - HA GLU- 10 24.11 +/- 4.92 0.080% * 0.1290% (0.14 1.0 0.02 0.02) = 0.002% HB3 PRO 104 - HA ASP- 82 23.23 +/- 6.36 0.088% * 0.1033% (0.12 1.0 0.02 0.02) = 0.002% HG2 MET 126 - HA GLU- 56 29.49 +/- 7.55 0.100% * 0.0815% (0.09 1.0 0.02 0.02) = 0.002% HB3 PRO 52 - HA GLU- 107 22.60 +/- 6.69 0.173% * 0.0446% (0.05 1.0 0.02 0.02) = 0.002% HG3 GLU- 18 - HA GLU- 56 21.01 +/- 3.56 0.089% * 0.0861% (0.10 1.0 0.02 0.02) = 0.002% HG3 GLN 102 - HA GLU- 10 29.36 +/- 3.93 0.035% * 0.2168% (0.24 1.0 0.02 0.02) = 0.002% HG3 GLU- 56 - HA GLU- 12 27.81 +/- 5.85 0.060% * 0.1155% (0.13 1.0 0.02 0.02) = 0.001% HB VAL 99 - HA GLU- 10 21.69 +/- 3.94 0.085% * 0.0796% (0.09 1.0 0.02 0.02) = 0.001% HG3 GLN 16 - HA GLU- 107 25.39 +/- 6.48 0.068% * 0.0975% (0.11 1.0 0.02 0.02) = 0.001% HB3 GLU- 75 - HA GLU- 10 19.70 +/- 4.57 0.121% * 0.0501% (0.06 1.0 0.02 0.02) = 0.001% HG2 GLN 16 - HA LYS+ 108 23.99 +/- 6.24 0.093% * 0.0638% (0.07 1.0 0.02 0.02) = 0.001% HG3 GLU- 56 - HA GLU- 10 27.03 +/- 7.18 0.108% * 0.0484% (0.05 1.0 0.02 0.02) = 0.001% HB3 PRO 104 - HA GLU- 56 19.49 +/- 4.96 0.203% * 0.0235% (0.03 1.0 0.02 0.02) = 0.001% HG3 GLU- 109 - HA GLU- 56 23.28 +/- 5.21 0.078% * 0.0577% (0.06 1.0 0.02 0.02) = 0.001% HB3 PRO 104 - HA GLU- 12 31.06 +/- 4.37 0.024% * 0.1689% (0.19 1.0 0.02 0.02) = 0.001% HB3 PRO 35 - HA GLU- 107 28.11 +/- 4.69 0.052% * 0.0764% (0.09 1.0 0.02 0.02) = 0.001% HA1 GLY 58 - HA GLU- 107 19.84 +/- 4.17 0.109% * 0.0359% (0.04 1.0 0.02 0.02) = 0.001% HG3 GLU- 56 - HA LYS+ 108 23.58 +/- 4.64 0.076% * 0.0493% (0.06 1.0 0.02 0.02) = 0.001% HG2 GLN 16 - HA GLU- 56 23.22 +/- 5.96 0.137% * 0.0208% (0.02 1.0 0.02 0.02) = 0.001% HB3 GLU- 75 - HA GLU- 107 17.53 +/- 4.56 0.173% * 0.0139% (0.02 1.0 0.02 0.02) = 0.000% HB3 PRO 104 - HA GLU- 10 31.06 +/- 4.63 0.026% * 0.0707% (0.08 1.0 0.02 0.02) = 0.000% HG2 GLN 16 - HA GLU- 107 25.88 +/- 6.67 0.073% * 0.0174% (0.02 1.0 0.02 0.02) = 0.000% HG3 GLU- 56 - HA GLU- 107 24.41 +/- 5.30 0.076% * 0.0135% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.03 A, kept. Peak 994 (1.91, 0.83, 15.60 ppm): 28 chemical-shift based assignments, quality = 0.788, support = 3.5, residual support = 68.7: O HB ILE 29 - QD1 ILE 29 2.55 +/- 0.40 44.540% * 84.4706% (0.79 10.0 1.00 3.56 70.25) = 97.236% kept HB2 LEU 23 - QD1 ILE 29 4.73 +/- 0.62 10.372% * 7.4843% (0.93 1.0 1.00 1.50 21.63) = 2.006% kept T HG2 GLU- 18 - QG1 VAL 13 9.07 +/- 2.89 4.461% * 4.1625% (0.27 1.0 10.00 0.29 0.02) = 0.480% kept HB3 GLN 16 - QG1 VAL 13 6.84 +/- 1.52 4.338% * 1.6850% (0.27 1.0 1.00 1.16 0.49) = 0.189% kept HB2 PRO 112 - QG1 VAL 13 17.71 +/- 6.69 9.117% * 0.0934% (0.87 1.0 1.00 0.02 0.02) = 0.022% T HB2 GLU- 75 - QD1 ILE 29 11.11 +/- 4.37 3.491% * 0.2088% (0.19 1.0 10.00 0.02 0.02) = 0.019% T HB2 GLU- 75 - QG1 VAL 13 14.86 +/- 5.07 1.649% * 0.2067% (0.19 1.0 10.00 0.02 0.02) = 0.009% HB3 GLU- 56 - QD1 ILE 29 9.80 +/- 2.43 2.893% * 0.1018% (0.95 1.0 1.00 0.02 0.02) = 0.008% HB2 GLU- 10 - QG1 VAL 13 7.87 +/- 2.38 4.782% * 0.0468% (0.44 1.0 1.00 0.02 0.02) = 0.006% HB3 ARG+ 53 - QD1 ILE 29 8.56 +/- 1.98 3.121% * 0.0682% (0.64 1.0 1.00 0.02 0.02) = 0.006% T HG2 GLU- 18 - QD1 ILE 29 12.16 +/- 1.45 0.468% * 0.2933% (0.27 1.0 10.00 0.02 0.02) = 0.004% HB3 GLN 102 - QD1 ILE 29 10.48 +/- 2.14 1.401% * 0.0946% (0.88 1.0 1.00 0.02 0.02) = 0.003% HB2 PRO 112 - QD1 ILE 29 12.21 +/- 4.06 0.922% * 0.0943% (0.88 1.0 1.00 0.02 0.02) = 0.002% HD3 LYS+ 63 - QD1 ILE 29 12.00 +/- 1.52 0.700% * 0.1046% (0.98 1.0 1.00 0.02 0.02) = 0.002% HG2 PRO 112 - QG1 VAL 13 17.64 +/- 6.29 2.067% * 0.0320% (0.30 1.0 1.00 0.02 0.02) = 0.002% HG2 PRO 112 - QD1 ILE 29 11.59 +/- 3.90 1.494% * 0.0323% (0.30 1.0 1.00 0.02 0.02) = 0.001% HB2 PRO 116 - QG1 VAL 13 17.55 +/- 7.83 0.689% * 0.0468% (0.44 1.0 1.00 0.02 0.02) = 0.001% HB2 PRO 116 - QD1 ILE 29 15.23 +/- 5.10 0.642% * 0.0473% (0.44 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 63 - QG1 VAL 13 21.85 +/- 5.95 0.291% * 0.1035% (0.97 1.0 1.00 0.02 0.02) = 0.001% HB3 ARG+ 53 - QG1 VAL 13 21.09 +/- 5.23 0.440% * 0.0676% (0.63 1.0 1.00 0.02 0.02) = 0.001% HB ILE 29 - QG1 VAL 13 15.61 +/- 3.23 0.323% * 0.0836% (0.78 1.0 1.00 0.02 0.02) = 0.001% HB3 GLN 16 - QD1 ILE 29 13.65 +/- 3.48 0.663% * 0.0293% (0.27 1.0 1.00 0.02 0.02) = 0.001% HB3 CYS 123 - QG1 VAL 13 19.14 +/- 7.12 0.338% * 0.0508% (0.47 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 56 - QG1 VAL 13 22.72 +/- 5.48 0.169% * 0.1008% (0.94 1.0 1.00 0.02 0.02) = 0.000% HB3 CYS 123 - QD1 ILE 29 16.63 +/- 3.83 0.250% * 0.0513% (0.48 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 23 - QG1 VAL 13 19.71 +/- 2.85 0.121% * 0.0988% (0.92 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 10 - QD1 ILE 29 17.64 +/- 3.57 0.190% * 0.0473% (0.44 1.0 1.00 0.02 0.02) = 0.000% HB3 GLN 102 - QG1 VAL 13 23.89 +/- 3.45 0.070% * 0.0937% (0.87 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 995 (1.72, 0.83, 15.58 ppm): 8 chemical-shift based assignments, quality = 0.68, support = 1.04, residual support = 7.9: HB2 GLN 16 - QG1 VAL 13 6.50 +/- 1.68 20.122% * 72.0654% (0.99 0.83 0.49) = 61.883% kept HB3 LEU 23 - QD1 ILE 29 4.42 +/- 0.62 36.929% * 22.2017% (0.17 1.48 21.63) = 34.989% kept HB ILE 48 - QD1 ILE 29 6.37 +/- 1.98 22.973% * 2.7069% (0.27 0.11 1.27) = 2.654% kept HB2 GLN 16 - QD1 ILE 29 14.27 +/- 3.60 3.829% * 1.7087% (0.97 0.02 0.02) = 0.279% kept HB2 LYS+ 117 - QG1 VAL 13 16.69 +/- 8.81 11.464% * 0.2676% (0.15 0.02 0.02) = 0.131% kept HB2 LYS+ 117 - QD1 ILE 29 15.88 +/- 4.80 2.950% * 0.2636% (0.15 0.02 0.02) = 0.033% HB ILE 48 - QG1 VAL 13 18.94 +/- 4.36 1.136% * 0.4822% (0.27 0.02 0.02) = 0.023% HB3 LEU 23 - QG1 VAL 13 19.22 +/- 2.76 0.596% * 0.3038% (0.17 0.02 0.02) = 0.008% Distance limit 4.43 A violated in 0 structures by 0.02 A, kept. Peak 996 (1.56, 0.83, 15.61 ppm): 20 chemical-shift based assignments, quality = 0.886, support = 2.88, residual support = 69.6: O HG12 ILE 29 - QD1 ILE 29 2.14 +/- 0.02 39.079% * 45.1628% (0.95 10.0 1.00 2.49 70.25) = 53.092% kept O HG13 ILE 29 - QD1 ILE 29 2.14 +/- 0.02 39.083% * 39.0886% (0.82 10.0 1.00 3.39 70.25) = 45.956% kept T HG LEU 17 - QD1 ILE 29 11.56 +/- 3.92 2.373% * 8.6853% (0.88 1.0 10.00 0.41 2.90) = 0.620% kept T HG LEU 17 - QG1 VAL 13 9.54 +/- 2.30 1.610% * 6.4593% (0.86 1.0 10.00 0.31 0.02) = 0.313% kept HD3 LYS+ 81 - QG1 VAL 13 16.54 +/- 6.42 5.606% * 0.0449% (0.94 1.0 1.00 0.02 0.02) = 0.008% HB3 LEU 90 - QG1 VAL 13 11.85 +/- 5.73 1.798% * 0.0423% (0.89 1.0 1.00 0.02 0.02) = 0.002% HD3 LYS+ 81 - QD1 ILE 29 15.87 +/- 5.38 1.446% * 0.0459% (0.96 1.0 1.00 0.02 0.02) = 0.002% QG2 THR 24 - QD1 ILE 29 6.83 +/- 0.91 1.496% * 0.0340% (0.71 1.0 1.00 0.02 0.02) = 0.002% QB ALA 42 - QD1 ILE 29 8.36 +/- 1.68 1.089% * 0.0452% (0.95 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 60 - QD1 ILE 29 10.24 +/- 2.60 0.684% * 0.0443% (0.93 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 32 - QG1 VAL 13 10.47 +/- 3.58 2.604% * 0.0102% (0.21 1.0 1.00 0.02 0.02) = 0.001% HB ILE 19 - QG1 VAL 13 11.37 +/- 3.00 0.648% * 0.0397% (0.83 1.0 1.00 0.02 0.02) = 0.001% HB ILE 19 - QD1 ILE 29 9.55 +/- 1.48 0.578% * 0.0406% (0.85 1.0 1.00 0.02 0.02) = 0.001% QB ALA 42 - QG1 VAL 13 12.11 +/- 2.83 0.417% * 0.0442% (0.93 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 60 - QG1 VAL 13 21.08 +/- 5.65 0.296% * 0.0433% (0.91 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 90 - QD1 ILE 29 15.42 +/- 4.13 0.239% * 0.0432% (0.90 1.0 1.00 0.02 0.02) = 0.000% HG12 ILE 29 - QG1 VAL 13 15.82 +/- 3.72 0.184% * 0.0442% (0.93 1.0 1.00 0.02 0.02) = 0.000% HG13 ILE 29 - QG1 VAL 13 16.09 +/- 3.71 0.176% * 0.0383% (0.80 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 32 - QD1 ILE 29 9.59 +/- 1.14 0.521% * 0.0104% (0.22 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 24 - QG1 VAL 13 18.85 +/- 2.58 0.071% * 0.0333% (0.70 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 997 (0.92, 4.29, 57.07 ppm): 105 chemical-shift based assignments, quality = 0.193, support = 3.32, residual support = 19.0: O HB2 ARG+ 84 - HA ARG+ 84 2.80 +/- 0.24 13.509% * 60.8941% (0.18 10.0 3.55 20.69) = 90.570% kept HB2 ARG+ 84 - HA SER 85 5.02 +/- 0.42 2.615% * 12.9866% (0.53 1.0 1.43 3.75) = 3.739% kept QG2 VAL 87 - HA SER 85 5.46 +/- 1.07 2.672% * 5.6398% (0.18 1.0 1.87 0.83) = 1.659% kept QD1 LEU 17 - HA ASP- 36 7.99 +/- 2.83 3.627% * 2.5355% (0.18 1.0 0.82 0.83) = 1.012% kept QD1 LEU 67 - HA GLU- 75 5.47 +/- 1.39 3.085% * 2.1829% (0.15 1.0 0.89 5.61) = 0.742% kept QG2 VAL 62 - HA GLU- 64 5.62 +/- 1.38 4.060% * 1.2720% (0.13 1.0 0.57 4.10) = 0.569% kept QG2 VAL 40 - HA SER 85 10.57 +/- 4.40 0.978% * 4.3382% (0.18 1.0 1.44 0.02) = 0.467% kept QG2 VAL 73 - HA GLU- 75 5.83 +/- 1.63 4.763% * 0.4872% (0.10 1.0 0.29 0.02) = 0.255% kept QD1 LEU 17 - HA ARG+ 84 10.26 +/- 4.87 2.595% * 0.8576% (0.16 1.0 0.31 2.69) = 0.245% kept HG12 ILE 68 - HA GLU- 75 8.74 +/- 2.01 0.870% * 2.1043% (0.35 1.0 0.36 0.65) = 0.202% kept QD1 LEU 17 - HA SER 85 10.45 +/- 4.28 1.126% * 1.2833% (0.49 1.0 0.15 0.69) = 0.159% kept QG2 VAL 80 - HA SER 85 7.16 +/- 2.79 4.594% * 0.2153% (0.63 1.0 0.02 0.02) = 0.109% kept QG2 VAL 80 - HA ARG+ 84 6.25 +/- 1.80 2.591% * 0.0723% (0.21 1.0 0.02 0.02) = 0.021% QD1 LEU 17 - HA GLU- 75 10.92 +/- 5.28 2.024% * 0.0917% (0.27 1.0 0.02 0.02) = 0.020% HB2 ARG+ 84 - HA GLU- 75 10.26 +/- 3.27 1.545% * 0.1002% (0.29 1.0 0.02 0.02) = 0.017% QG2 VAL 40 - HA GLU- 64 12.41 +/- 4.34 4.401% * 0.0334% (0.10 1.0 0.02 0.02) = 0.016% QG2 VAL 40 - HA ASP- 36 7.01 +/- 2.82 5.913% * 0.0226% (0.07 1.0 0.02 0.02) = 0.015% QG2 VAL 80 - HA GLU- 56 14.21 +/- 7.05 1.214% * 0.0728% (0.21 1.0 0.02 0.02) = 0.010% QG2 VAL 73 - HA ARG+ 84 9.80 +/- 2.82 3.780% * 0.0203% (0.06 1.0 0.02 0.02) = 0.008% QG2 VAL 80 - HA GLU- 64 12.75 +/- 4.82 0.624% * 0.1189% (0.35 1.0 0.02 0.02) = 0.008% QG2 VAL 80 - HA GLU- 75 9.34 +/- 1.40 0.532% * 0.1189% (0.35 1.0 0.02 0.02) = 0.007% QG2 VAL 73 - HA SER 85 11.53 +/- 3.48 1.015% * 0.0604% (0.18 1.0 0.02 0.02) = 0.007% QG2 VAL 80 - HA ASP- 36 13.74 +/- 4.64 0.747% * 0.0805% (0.24 1.0 0.02 0.02) = 0.007% QG2 VAL 105 - HA GLU- 107 6.13 +/- 1.17 2.160% * 0.0228% (0.07 1.0 0.02 0.02) = 0.005% QG2 VAL 87 - HA ASP- 36 11.85 +/- 4.92 1.928% * 0.0226% (0.07 1.0 0.02 0.02) = 0.005% QG1 VAL 47 - HA SER 85 13.36 +/- 4.04 0.546% * 0.0741% (0.22 1.0 0.02 0.02) = 0.004% QG2 ILE 29 - HA GLU- 75 11.13 +/- 3.82 1.314% * 0.0299% (0.09 1.0 0.02 0.02) = 0.004% QG2 VAL 62 - HA SER 85 14.63 +/- 4.07 0.479% * 0.0815% (0.24 1.0 0.02 0.02) = 0.004% HG12 ILE 68 - HA SER 85 14.64 +/- 3.47 0.177% * 0.2130% (0.63 1.0 0.02 0.02) = 0.004% QG2 VAL 73 - HA GLU- 64 12.29 +/- 3.94 1.050% * 0.0334% (0.10 1.0 0.02 0.02) = 0.004% QG2 VAL 105 - HA GLU- 64 13.69 +/- 4.50 0.341% * 0.0961% (0.28 1.0 0.02 0.02) = 0.004% HG12 ILE 68 - HA ARG+ 84 12.55 +/- 3.57 0.448% * 0.0715% (0.21 1.0 0.02 0.02) = 0.004% HG12 ILE 68 - HA GLU- 107 17.69 +/- 7.11 1.139% * 0.0280% (0.08 1.0 0.02 0.02) = 0.004% QD1 LEU 67 - HA ARG+ 84 8.89 +/- 2.22 1.046% * 0.0300% (0.09 1.0 0.02 0.02) = 0.003% QG1 VAL 105 - HA GLU- 107 6.66 +/- 1.04 1.472% * 0.0207% (0.06 1.0 0.02 0.02) = 0.003% QD1 LEU 67 - HA GLU- 107 14.11 +/- 5.15 0.595% * 0.0507% (0.03 1.0 0.09 0.02) = 0.003% HG3 LYS+ 110 - HA GLU- 64 16.72 +/- 6.58 0.244% * 0.1197% (0.35 1.0 0.02 0.02) = 0.003% HB2 ARG+ 84 - HA GLU- 64 17.03 +/- 5.52 0.290% * 0.1002% (0.29 1.0 0.02 0.02) = 0.003% QD1 LEU 67 - HA SER 85 10.52 +/- 2.03 0.320% * 0.0893% (0.26 1.0 0.02 0.02) = 0.003% HG12 ILE 68 - HA GLU- 64 12.66 +/- 1.85 0.229% * 0.1176% (0.35 1.0 0.02 0.02) = 0.003% QG2 VAL 62 - HA ASP- 36 14.88 +/- 4.37 0.860% * 0.0305% (0.09 1.0 0.02 0.02) = 0.003% HG3 LYS+ 110 - HA GLU- 75 15.46 +/- 5.19 0.211% * 0.1197% (0.35 1.0 0.02 0.02) = 0.003% QD1 LEU 67 - HA GLU- 64 9.49 +/- 1.51 0.473% * 0.0493% (0.15 1.0 0.02 0.02) = 0.003% QG2 VAL 40 - HA GLU- 75 12.31 +/- 3.49 0.700% * 0.0334% (0.10 1.0 0.02 0.02) = 0.003% HG3 LYS+ 117 - HA GLU- 56 22.76 +/- 8.03 0.638% * 0.0357% (0.11 1.0 0.02 0.02) = 0.003% HG3 LYS+ 110 - HA GLU- 107 9.39 +/- 2.39 0.750% * 0.0285% (0.08 1.0 0.02 0.02) = 0.002% QG2 VAL 40 - HA ARG+ 84 10.20 +/- 4.11 1.027% * 0.0203% (0.06 1.0 0.02 0.02) = 0.002% HG3 LYS+ 117 - HA SER 85 18.03 +/- 6.35 0.194% * 0.1058% (0.31 1.0 0.02 0.02) = 0.002% QD1 LEU 67 - HA GLU- 56 14.44 +/- 5.72 0.679% * 0.0302% (0.09 1.0 0.02 0.02) = 0.002% QG1 VAL 47 - HA ARG+ 84 12.70 +/- 3.62 0.808% * 0.0249% (0.07 1.0 0.02 0.02) = 0.002% QG2 VAL 62 - HA GLU- 56 10.95 +/- 3.22 0.704% * 0.0275% (0.08 1.0 0.02 0.02) = 0.002% QG2 VAL 105 - HA GLU- 75 15.40 +/- 4.95 0.201% * 0.0961% (0.28 1.0 0.02 0.02) = 0.002% QG1 VAL 105 - HA GLU- 64 14.47 +/- 4.45 0.212% * 0.0871% (0.26 1.0 0.02 0.02) = 0.002% QG1 VAL 47 - HA GLU- 64 10.58 +/- 2.96 0.430% * 0.0409% (0.12 1.0 0.02 0.02) = 0.002% QD1 LEU 17 - HA GLU- 64 14.97 +/- 3.23 0.186% * 0.0917% (0.27 1.0 0.02 0.02) = 0.002% HG3 LYS+ 117 - HA GLU- 64 17.23 +/- 5.31 0.281% * 0.0584% (0.17 1.0 0.02 0.02) = 0.002% HB2 ARG+ 84 - HA ASP- 36 14.99 +/- 4.67 0.239% * 0.0679% (0.20 1.0 0.02 0.02) = 0.002% QG1 VAL 105 - HA GLU- 75 16.07 +/- 4.94 0.186% * 0.0871% (0.26 1.0 0.02 0.02) = 0.002% QG2 VAL 87 - HA ARG+ 84 7.82 +/- 1.19 0.784% * 0.0203% (0.06 1.0 0.02 0.02) = 0.002% QG1 VAL 47 - HA GLU- 56 11.17 +/- 2.87 0.631% * 0.0250% (0.07 1.0 0.02 0.02) = 0.002% QG2 ILE 29 - HA SER 85 12.84 +/- 3.16 0.266% * 0.0542% (0.16 1.0 0.02 0.02) = 0.002% QG1 VAL 47 - HA GLU- 75 12.51 +/- 2.88 0.344% * 0.0409% (0.12 1.0 0.02 0.02) = 0.002% QD1 LEU 67 - HA ASP- 36 15.18 +/- 3.21 0.409% * 0.0334% (0.10 1.0 0.02 0.02) = 0.002% HG3 LYS+ 110 - HA SER 85 21.11 +/- 4.95 0.053% * 0.2168% (0.64 1.0 0.02 0.02) = 0.001% QG2 VAL 105 - HA SER 85 19.96 +/- 4.55 0.063% * 0.1740% (0.51 1.0 0.02 0.02) = 0.001% QG2 ILE 29 - HA GLU- 64 11.58 +/- 2.99 0.344% * 0.0299% (0.09 1.0 0.02 0.02) = 0.001% HG3 LYS+ 117 - HA GLU- 75 13.81 +/- 2.52 0.175% * 0.0584% (0.17 1.0 0.02 0.02) = 0.001% QG2 VAL 87 - HA GLU- 64 17.50 +/- 4.92 0.305% * 0.0334% (0.10 1.0 0.02 0.02) = 0.001% QG2 VAL 62 - HA GLU- 75 12.62 +/- 2.49 0.222% * 0.0450% (0.13 1.0 0.02 0.02) = 0.001% QG1 VAL 47 - HA ASP- 36 12.33 +/- 2.40 0.340% * 0.0277% (0.08 1.0 0.02 0.02) = 0.001% HG12 ILE 68 - HA ASP- 36 19.96 +/- 5.64 0.112% * 0.0796% (0.23 1.0 0.02 0.02) = 0.001% QG2 VAL 87 - HA GLU- 75 13.01 +/- 3.59 0.262% * 0.0334% (0.10 1.0 0.02 0.02) = 0.001% HG12 ILE 68 - HA GLU- 56 18.53 +/- 6.53 0.120% * 0.0720% (0.21 1.0 0.02 0.02) = 0.001% QG2 ILE 29 - HA GLU- 56 9.98 +/- 2.55 0.463% * 0.0183% (0.05 1.0 0.02 0.02) = 0.001% QG1 VAL 105 - HA SER 85 20.92 +/- 4.24 0.047% * 0.1578% (0.46 1.0 0.02 0.02) = 0.001% QG2 VAL 73 - HA ASP- 36 16.28 +/- 4.63 0.300% * 0.0226% (0.07 1.0 0.02 0.02) = 0.001% QD1 LEU 17 - HA GLU- 56 16.93 +/- 4.26 0.113% * 0.0561% (0.17 1.0 0.02 0.02) = 0.001% QG2 VAL 105 - HA ARG+ 84 18.88 +/- 5.08 0.103% * 0.0584% (0.17 1.0 0.02 0.02) = 0.001% HG3 LYS+ 110 - HA ARG+ 84 19.84 +/- 4.89 0.080% * 0.0727% (0.21 1.0 0.02 0.02) = 0.001% QG2 VAL 105 - HA GLU- 56 17.80 +/- 4.12 0.098% * 0.0588% (0.17 1.0 0.02 0.02) = 0.001% QG2 VAL 40 - HA GLU- 56 14.65 +/- 3.52 0.283% * 0.0204% (0.06 1.0 0.02 0.02) = 0.001% HB2 ARG+ 84 - HA GLU- 56 19.54 +/- 5.42 0.091% * 0.0613% (0.18 1.0 0.02 0.02) = 0.001% QG2 VAL 62 - HA ARG+ 84 13.97 +/- 3.30 0.197% * 0.0274% (0.08 1.0 0.02 0.02) = 0.001% QG2 ILE 29 - HA ARG+ 84 11.97 +/- 2.75 0.296% * 0.0182% (0.05 1.0 0.02 0.02) = 0.001% HG3 LYS+ 117 - HA ARG+ 84 16.98 +/- 5.34 0.122% * 0.0355% (0.10 1.0 0.02 0.02) = 0.000% QG2 ILE 29 - HA ASP- 36 12.76 +/- 1.92 0.201% * 0.0203% (0.06 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - HA GLU- 56 18.39 +/- 4.12 0.075% * 0.0533% (0.16 1.0 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA ASP- 36 20.31 +/- 7.10 0.091% * 0.0395% (0.12 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - HA ARG+ 84 19.80 +/- 4.86 0.067% * 0.0529% (0.16 1.0 0.02 0.02) = 0.000% QG2 VAL 73 - HA GLU- 56 16.85 +/- 5.48 0.157% * 0.0204% (0.06 1.0 0.02 0.02) = 0.000% QG2 VAL 105 - HA ASP- 36 23.07 +/- 3.90 0.044% * 0.0651% (0.19 1.0 0.02 0.02) = 0.000% QG2 VAL 80 - HA GLU- 107 18.86 +/- 4.60 0.093% * 0.0283% (0.08 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA ASP- 36 24.48 +/- 4.30 0.032% * 0.0811% (0.24 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA GLU- 56 23.48 +/- 5.05 0.034% * 0.0732% (0.22 1.0 0.02 0.02) = 0.000% QD1 LEU 17 - HA GLU- 107 19.33 +/- 5.52 0.105% * 0.0218% (0.06 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - HA ASP- 36 23.82 +/- 3.52 0.034% * 0.0590% (0.17 1.0 0.02 0.02) = 0.000% HB2 ARG+ 84 - HA GLU- 107 22.99 +/- 6.46 0.084% * 0.0238% (0.07 1.0 0.02 0.02) = 0.000% QG2 VAL 87 - HA GLU- 56 20.10 +/- 4.91 0.084% * 0.0204% (0.06 1.0 0.02 0.02) = 0.000% QG2 VAL 62 - HA GLU- 107 14.92 +/- 4.62 0.146% * 0.0107% (0.03 1.0 0.02 0.02) = 0.000% QG2 VAL 73 - HA GLU- 107 15.59 +/- 5.37 0.191% * 0.0079% (0.02 1.0 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA GLU- 107 21.31 +/- 5.07 0.096% * 0.0139% (0.04 1.0 0.02 0.02) = 0.000% QG1 VAL 47 - HA GLU- 107 16.47 +/- 4.20 0.131% * 0.0097% (0.03 1.0 0.02 0.02) = 0.000% QG2 ILE 29 - HA GLU- 107 16.15 +/- 4.11 0.148% * 0.0071% (0.02 1.0 0.02 0.02) = 0.000% QG2 VAL 40 - HA GLU- 107 20.10 +/- 4.26 0.088% * 0.0079% (0.02 1.0 0.02 0.02) = 0.000% QG2 VAL 87 - HA GLU- 107 22.72 +/- 4.88 0.041% * 0.0079% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 999 (0.83, 0.83, 15.61 ppm): 2 diagonal assignments: QD1 ILE 29 - QD1 ILE 29 (0.97) kept QG1 VAL 13 - QG1 VAL 13 (0.94) kept Peak 1002 (0.29, 0.83, 15.60 ppm): 4 chemical-shift based assignments, quality = 0.974, support = 2.67, residual support = 21.6: QD2 LEU 23 - QD1 ILE 29 2.63 +/- 0.72 90.224% * 97.7905% (0.98 2.67 21.63) = 99.918% kept QG1 VAL 122 - QG1 VAL 13 14.43 +/- 5.64 4.470% * 0.7387% (0.98 0.02 0.02) = 0.037% QG1 VAL 122 - QD1 ILE 29 11.23 +/- 3.35 4.300% * 0.7452% (0.99 0.02 0.02) = 0.036% QD2 LEU 23 - QG1 VAL 13 14.82 +/- 2.35 1.007% * 0.7257% (0.97 0.02 0.02) = 0.008% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 1004 (8.65, 4.28, 56.71 ppm): 10 chemical-shift based assignments, quality = 0.312, support = 2.37, residual support = 4.42: O HN SER 85 - HA ARG+ 84 2.38 +/- 0.17 58.277% * 71.2613% (0.35 10.0 2.34 3.75) = 80.801% kept O HN SER 85 - HA SER 85 2.85 +/- 0.05 34.492% * 28.6042% (0.14 10.0 2.46 7.24) = 19.196% kept HN SER 85 - HA ASN 119 14.61 +/- 5.44 2.793% * 0.0191% (0.09 1.0 0.02 0.02) = 0.001% HN SER 85 - HA GLU- 75 10.36 +/- 2.99 1.636% * 0.0196% (0.10 1.0 0.02 0.02) = 0.001% HN SER 85 - HA GLU- 64 16.36 +/- 4.64 0.627% * 0.0253% (0.12 1.0 0.02 0.02) = 0.000% HN SER 85 - HA ASN 76 10.97 +/- 2.44 1.195% * 0.0131% (0.06 1.0 0.02 0.02) = 0.000% HN SER 85 - HA GLU- 107 23.13 +/- 5.47 0.126% * 0.0329% (0.16 1.0 0.02 0.02) = 0.000% HN SER 85 - HA GLU- 56 19.69 +/- 5.97 0.417% * 0.0072% (0.04 1.0 0.02 0.02) = 0.000% HN SER 85 - HA GLU- 10 18.36 +/- 5.01 0.273% * 0.0087% (0.04 1.0 0.02 0.02) = 0.000% HN SER 85 - HA LYS+ 108 21.08 +/- 4.58 0.164% * 0.0086% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 1005 (8.34, 4.26, 56.70 ppm): 84 chemical-shift based assignments, quality = 0.372, support = 2.84, residual support = 8.2: O HN GLU- 109 - HA LYS+ 108 2.68 +/- 0.41 16.666% * 33.0297% (0.45 10.0 3.20 6.46) = 37.902% kept O HN LYS+ 108 - HA LYS+ 108 2.44 +/- 0.27 20.040% * 20.0335% (0.27 10.0 3.38 15.74) = 27.643% kept O HN LYS+ 108 - HA GLU- 107 3.15 +/- 0.50 10.959% * 33.4084% (0.45 10.0 2.39 5.37) = 25.209% kept O HN ASN 76 - HA ASN 76 2.80 +/- 0.08 12.678% * 5.5536% (0.15 10.0 1.00 0.98) = 4.848% kept O HN ASN 76 - HA GLU- 75 2.92 +/- 0.44 13.141% * 4.4083% (0.12 10.0 1.00 0.02) = 3.989% kept HN GLU- 109 - HA GLU- 107 5.78 +/- 1.03 2.567% * 2.1726% (0.74 1.0 0.79 0.02) = 0.384% kept HN GLU- 50 - HA GLU- 64 10.19 +/- 3.95 1.611% * 0.0268% (0.36 1.0 0.02 0.02) = 0.003% HN ASN 76 - HA GLU- 64 13.94 +/- 4.17 3.272% * 0.0109% (0.15 1.0 0.02 0.02) = 0.002% HN ASN 76 - HA ARG+ 84 9.03 +/- 2.58 1.493% * 0.0192% (0.26 1.0 0.02 0.02) = 0.002% HN GLY 114 - HA GLU- 64 13.94 +/- 7.44 1.596% * 0.0141% (0.19 1.0 0.02 0.29) = 0.002% HN ASN 76 - HA ASN 119 10.75 +/- 3.48 1.160% * 0.0151% (0.20 1.0 0.02 0.02) = 0.001% HN GLY 114 - HA GLU- 10 23.07 +/- 9.02 0.894% * 0.0188% (0.25 1.0 0.02 0.02) = 0.001% HN ALA 103 - HA ASN 76 18.73 +/- 7.77 0.704% * 0.0237% (0.32 1.0 0.02 0.02) = 0.001% HN ALA 103 - HA GLU- 64 14.80 +/- 6.52 0.587% * 0.0233% (0.31 1.0 0.02 0.26) = 0.001% HN GLY 114 - HA ARG+ 84 17.08 +/- 4.92 0.335% * 0.0250% (0.34 1.0 0.02 0.02) = 0.001% HN ASN 76 - HA GLU- 56 18.38 +/- 7.62 1.819% * 0.0046% (0.06 1.0 0.02 0.02) = 0.001% HN GLU- 50 - HA GLU- 56 10.03 +/- 2.67 0.718% * 0.0113% (0.15 1.0 0.02 0.02) = 0.001% HN ALA 103 - HA GLU- 107 12.82 +/- 1.50 0.155% * 0.0508% (0.69 1.0 0.02 0.02) = 0.001% HN GLY 114 - HA SER 85 18.41 +/- 5.58 0.776% * 0.0094% (0.13 1.0 0.02 0.02) = 0.001% HN GLY 114 - HA ASN 119 10.46 +/- 2.10 0.357% * 0.0196% (0.26 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HA GLU- 107 18.38 +/- 5.02 0.114% * 0.0586% (0.79 1.0 0.02 0.02) = 0.000% HN GLY 114 - HA LYS+ 108 12.83 +/- 3.01 0.317% * 0.0185% (0.25 1.0 0.02 0.02) = 0.000% HN GLY 114 - HA GLU- 107 15.18 +/- 3.85 0.186% * 0.0309% (0.42 1.0 0.02 0.02) = 0.000% HN GLU- 109 - HA GLU- 64 15.98 +/- 5.64 0.205% * 0.0252% (0.34 1.0 0.02 0.02) = 0.000% HN ALA 103 - HA LYS+ 108 13.88 +/- 2.86 0.165% * 0.0305% (0.41 1.0 0.02 0.02) = 0.000% HN GLU- 109 - HA ARG+ 84 19.99 +/- 5.29 0.107% * 0.0445% (0.60 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HA LYS+ 108 17.30 +/- 4.85 0.133% * 0.0352% (0.47 1.0 0.02 0.02) = 0.000% HN GLY 71 - HA LYS+ 108 19.06 +/- 6.48 0.490% * 0.0095% (0.13 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HA ASN 76 16.87 +/- 4.23 0.167% * 0.0273% (0.37 1.0 0.02 0.02) = 0.000% HN GLU- 109 - HA ASN 76 16.93 +/- 6.37 0.172% * 0.0257% (0.35 1.0 0.02 0.02) = 0.000% HN ALA 103 - HA ASN 119 22.04 +/- 6.13 0.129% * 0.0322% (0.43 1.0 0.02 0.02) = 0.000% HN GLY 114 - HA GLU- 75 12.74 +/- 4.70 0.351% * 0.0114% (0.15 1.0 0.02 0.02) = 0.000% HN GLY 114 - HA ASN 76 14.09 +/- 5.16 0.278% * 0.0144% (0.19 1.0 0.02 0.02) = 0.000% HN ALA 103 - HA GLU- 75 18.17 +/- 6.15 0.199% * 0.0188% (0.25 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HA ARG+ 84 17.40 +/- 3.24 0.078% * 0.0473% (0.64 1.0 0.02 0.02) = 0.000% HN GLY 71 - HA GLU- 107 20.16 +/- 7.05 0.222% * 0.0158% (0.21 1.0 0.02 0.02) = 0.000% HN ASN 76 - HA SER 85 11.04 +/- 2.67 0.446% * 0.0073% (0.10 1.0 0.02 0.02) = 0.000% HN GLU- 109 - HA GLU- 18 21.56 +/- 5.60 0.210% * 0.0143% (0.19 1.0 0.02 0.02) = 0.000% HN LYS+ 108 - HA ARG+ 84 21.00 +/- 5.24 0.111% * 0.0270% (0.36 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HA ASN 119 18.69 +/- 4.66 0.081% * 0.0371% (0.50 1.0 0.02 0.02) = 0.000% HN GLY 71 - HA ARG+ 84 14.59 +/- 3.65 0.228% * 0.0128% (0.17 1.0 0.02 0.02) = 0.000% HN LYS+ 108 - HA GLU- 64 16.61 +/- 5.64 0.178% * 0.0153% (0.21 1.0 0.02 0.02) = 0.000% HN ALA 103 - HA ARG+ 84 21.85 +/- 5.24 0.060% * 0.0411% (0.55 1.0 0.02 0.02) = 0.000% HN GLU- 109 - HA GLU- 75 15.88 +/- 4.65 0.121% * 0.0204% (0.27 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HA GLU- 75 15.98 +/- 2.97 0.097% * 0.0217% (0.29 1.0 0.02 0.02) = 0.000% HN GLU- 109 - HA ASN 119 18.04 +/- 2.94 0.059% * 0.0349% (0.47 1.0 0.02 0.02) = 0.000% HN ASN 76 - HA GLU- 107 18.23 +/- 5.44 0.083% * 0.0238% (0.32 1.0 0.02 0.02) = 0.000% HN GLY 114 - HA GLU- 56 21.92 +/- 7.25 0.321% * 0.0060% (0.08 1.0 0.02 0.02) = 0.000% HN GLY 71 - HA ASN 119 14.43 +/- 3.16 0.176% * 0.0100% (0.14 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HA SER 85 18.37 +/- 4.34 0.090% * 0.0179% (0.24 1.0 0.02 0.02) = 0.000% HN GLU- 109 - HA GLU- 10 27.29 +/- 7.70 0.047% * 0.0336% (0.45 1.0 0.02 0.02) = 0.000% HN ASN 76 - HA LYS+ 108 16.65 +/- 4.43 0.102% * 0.0143% (0.19 1.0 0.02 0.02) = 0.000% HN ALA 103 - HA GLU- 56 17.46 +/- 3.93 0.147% * 0.0098% (0.13 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HA GLU- 10 23.41 +/- 5.56 0.039% * 0.0357% (0.48 1.0 0.02 0.02) = 0.000% HN LYS+ 108 - HA ASN 76 18.12 +/- 5.60 0.088% * 0.0156% (0.21 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HA GLU- 18 16.54 +/- 2.49 0.084% * 0.0153% (0.21 1.0 0.02 0.02) = 0.000% HN GLY 114 - HA GLU- 12 22.30 +/- 9.63 0.436% * 0.0028% (0.04 1.0 0.02 0.02) = 0.000% HN ASN 76 - HA GLU- 10 20.59 +/- 5.12 0.081% * 0.0145% (0.20 1.0 0.02 0.02) = 0.000% HN GLY 71 - HA GLU- 75 11.66 +/- 1.14 0.187% * 0.0059% (0.08 1.0 0.02 0.02) = 0.000% HN GLY 71 - HA ASN 76 13.19 +/- 1.70 0.146% * 0.0074% (0.10 1.0 0.02 0.02) = 0.000% HN LYS+ 108 - HA ASN 119 19.87 +/- 3.36 0.046% * 0.0212% (0.29 1.0 0.02 0.02) = 0.000% HN LYS+ 108 - HA GLU- 75 17.01 +/- 3.80 0.077% * 0.0124% (0.17 1.0 0.02 0.02) = 0.000% HN ASN 76 - HA GLU- 18 15.11 +/- 3.79 0.141% * 0.0062% (0.08 1.0 0.02 0.02) = 0.000% HN GLY 71 - HA GLU- 10 23.49 +/- 7.09 0.085% * 0.0096% (0.13 1.0 0.02 0.02) = 0.000% HN GLU- 109 - HA SER 85 21.30 +/- 4.84 0.047% * 0.0168% (0.23 1.0 0.02 0.02) = 0.000% HN LYS+ 108 - HA GLU- 10 28.62 +/- 7.75 0.038% * 0.0204% (0.27 1.0 0.02 0.02) = 0.000% HN GLY 71 - HA GLU- 56 21.45 +/- 8.14 0.255% * 0.0031% (0.04 1.0 0.02 0.02) = 0.000% HN LYS+ 108 - HA GLU- 18 22.68 +/- 5.39 0.077% * 0.0087% (0.12 1.0 0.02 0.02) = 0.000% HN GLY 71 - HA GLU- 64 16.80 +/- 2.35 0.081% * 0.0072% (0.10 1.0 0.02 0.02) = 0.000% HN GLY 114 - HA GLU- 18 19.27 +/- 4.57 0.070% * 0.0080% (0.11 1.0 0.02 0.02) = 0.000% HN GLY 71 - HA SER 85 16.78 +/- 3.62 0.115% * 0.0048% (0.07 1.0 0.02 0.02) = 0.000% HN ALA 103 - HA SER 85 23.41 +/- 4.48 0.033% * 0.0155% (0.21 1.0 0.02 0.02) = 0.000% HN LYS+ 108 - HA SER 85 22.28 +/- 4.57 0.043% * 0.0102% (0.14 1.0 0.02 0.02) = 0.000% HN ALA 103 - HA GLU- 10 30.41 +/- 4.64 0.013% * 0.0310% (0.42 1.0 0.02 0.02) = 0.000% HN ALA 103 - HA GLU- 18 22.97 +/- 2.15 0.025% * 0.0132% (0.18 1.0 0.02 0.02) = 0.000% HN GLU- 109 - HA GLU- 56 22.74 +/- 4.60 0.030% * 0.0106% (0.14 1.0 0.02 0.02) = 0.000% HN GLY 71 - HA GLU- 18 20.56 +/- 5.52 0.060% * 0.0041% (0.06 1.0 0.02 0.02) = 0.000% HN LYS+ 108 - HA GLU- 56 22.98 +/- 4.78 0.031% * 0.0064% (0.09 1.0 0.02 0.02) = 0.000% HN ASN 76 - HA GLU- 12 20.23 +/- 5.76 0.081% * 0.0022% (0.03 1.0 0.02 0.02) = 0.000% HN GLU- 109 - HA GLU- 12 27.01 +/- 7.76 0.034% * 0.0050% (0.07 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HA GLU- 12 23.62 +/- 4.47 0.030% * 0.0053% (0.07 1.0 0.02 0.02) = 0.000% HN GLY 71 - HA GLU- 12 24.17 +/- 7.21 0.092% * 0.0014% (0.02 1.0 0.02 0.02) = 0.000% HN LYS+ 108 - HA GLU- 12 28.47 +/- 7.18 0.022% * 0.0030% (0.04 1.0 0.02 0.02) = 0.000% HN ALA 103 - HA GLU- 12 30.70 +/- 3.47 0.011% * 0.0046% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 1006 (8.36, 4.21, 56.81 ppm): 25 chemical-shift based assignments, quality = 0.435, support = 3.3, residual support = 11.7: O HN LYS+ 108 - HA LYS+ 108 2.44 +/- 0.27 51.257% * 51.0481% (0.45 10.0 3.38 15.74) = 56.154% kept O HN GLU- 109 - HA LYS+ 108 2.68 +/- 0.41 42.493% * 48.0753% (0.42 10.0 3.20 6.46) = 43.842% kept HN GLY 71 - HA LYS+ 108 19.06 +/- 6.48 1.285% * 0.0398% (0.35 1.0 0.02 0.02) = 0.001% HN GLY 71 - HA GLU- 12 24.17 +/- 7.21 0.319% * 0.0715% (0.63 1.0 0.02 0.02) = 0.000% HN ALA 103 - HA LYS+ 108 13.88 +/- 2.86 0.413% * 0.0503% (0.44 1.0 0.02 0.02) = 0.000% HN GLU- 109 - HA GLU- 18 21.56 +/- 5.60 0.748% * 0.0190% (0.17 1.0 0.02 0.02) = 0.000% HN LYS+ 108 - HA ASP- 82 21.34 +/- 7.19 0.518% * 0.0224% (0.20 1.0 0.02 0.02) = 0.000% HN GLY 71 - HA GLU- 10 23.49 +/- 7.09 0.241% * 0.0399% (0.35 1.0 0.02 0.02) = 0.000% HN GLU- 109 - HA GLU- 12 27.01 +/- 7.76 0.093% * 0.0864% (0.76 1.0 0.02 0.02) = 0.000% HN GLU- 109 - HA ASP- 82 20.44 +/- 6.90 0.366% * 0.0211% (0.18 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HA LYS+ 108 17.30 +/- 4.85 0.344% * 0.0214% (0.19 1.0 0.02 0.02) = 0.000% HN GLU- 109 - HA GLU- 10 27.29 +/- 7.70 0.130% * 0.0482% (0.42 1.0 0.02 0.02) = 0.000% HN LYS+ 108 - HA GLU- 12 28.47 +/- 7.18 0.059% * 0.0918% (0.80 1.0 0.02 0.02) = 0.000% HN LYS+ 108 - HA GLU- 18 22.68 +/- 5.39 0.263% * 0.0202% (0.18 1.0 0.02 0.02) = 0.000% HN LYS+ 108 - HA GLU- 10 28.62 +/- 7.75 0.101% * 0.0512% (0.45 1.0 0.02 0.02) = 0.000% HN GLY 71 - HA ASP- 82 15.73 +/- 3.25 0.277% * 0.0175% (0.15 1.0 0.02 0.02) = 0.000% HN ALA 103 - HA ASP- 82 22.74 +/- 6.80 0.171% * 0.0220% (0.19 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HA GLU- 12 23.62 +/- 4.47 0.076% * 0.0385% (0.34 1.0 0.02 0.02) = 0.000% HN ALA 103 - HA GLU- 12 30.70 +/- 3.47 0.029% * 0.0903% (0.79 1.0 0.02 0.02) = 0.000% HN GLY 71 - HA GLU- 18 20.56 +/- 5.52 0.160% * 0.0157% (0.14 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HA GLU- 10 23.41 +/- 5.56 0.100% * 0.0215% (0.19 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HA ASP- 82 19.14 +/- 4.65 0.219% * 0.0094% (0.08 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HA GLU- 18 16.54 +/- 2.49 0.229% * 0.0085% (0.07 1.0 0.02 0.02) = 0.000% HN ALA 103 - HA GLU- 10 30.41 +/- 4.64 0.036% * 0.0504% (0.44 1.0 0.02 0.02) = 0.000% HN ALA 103 - HA GLU- 18 22.97 +/- 2.15 0.072% * 0.0199% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 1007 (8.07, 4.22, 56.74 ppm): 40 chemical-shift based assignments, quality = 0.428, support = 1.51, residual support = 1.24: HN LYS+ 110 - HA LYS+ 108 4.53 +/- 1.55 19.308% * 41.3721% (0.42 1.77 0.84) = 56.603% kept HN ASN 15 - HA GLU- 12 5.15 +/- 1.86 17.434% * 31.9156% (0.46 1.26 1.94) = 39.426% kept HN MET 118 - HA ASN 119 5.18 +/- 0.59 7.377% * 2.8065% (0.06 0.79 0.49) = 1.467% kept HN CYS 121 - HA GLU- 12 19.63 +/- 7.81 0.762% * 13.9447% (0.53 0.47 0.02) = 0.753% kept HN CYS 121 - HA ASN 76 8.06 +/- 2.98 8.028% * 0.7882% (0.05 0.31 0.02) = 0.448% kept HN MET 118 - HA GLU- 12 18.76 +/-11.36 8.143% * 0.6396% (0.58 0.02 0.02) = 0.369% kept HN CYS 121 - HA ASN 119 6.10 +/- 0.84 5.144% * 0.7789% (0.06 0.24 0.02) = 0.284% kept HN LYS+ 110 - HA GLU- 107 7.56 +/- 1.22 2.881% * 1.2832% (0.14 0.17 0.02) = 0.262% kept HN ASN 15 - HA GLU- 10 7.83 +/- 1.87 3.471% * 0.4061% (0.37 0.02 0.02) = 0.100% HN ASN 15 - HA GLU- 18 7.77 +/- 1.64 3.022% * 0.2559% (0.23 0.02 2.22) = 0.055% HN MET 118 - HA GLU- 18 17.41 +/- 7.07 2.351% * 0.3231% (0.29 0.02 0.02) = 0.054% HN LYS+ 110 - HA GLU- 18 20.45 +/- 5.28 1.031% * 0.2983% (0.27 0.02 0.02) = 0.022% HN MET 118 - HA GLU- 10 20.26 +/- 9.67 0.574% * 0.5128% (0.46 0.02 0.02) = 0.021% HN CYS 121 - HA GLU- 10 20.01 +/- 7.19 0.498% * 0.4734% (0.43 0.02 0.02) = 0.017% HN ASN 15 - HA ASN 119 16.60 +/- 9.41 4.128% * 0.0563% (0.05 0.02 0.31) = 0.016% HN CYS 121 - HA GLU- 18 16.29 +/- 5.27 0.540% * 0.2983% (0.27 0.02 0.02) = 0.011% HN LYS+ 110 - HA GLU- 12 25.62 +/- 8.03 0.254% * 0.5905% (0.53 0.02 0.02) = 0.011% HN LYS+ 110 - HA GLU- 10 26.06 +/- 7.87 0.311% * 0.4734% (0.43 0.02 0.02) = 0.010% HN CYS 121 - HA LYS+ 108 16.32 +/- 3.63 0.313% * 0.4686% (0.42 0.02 0.02) = 0.010% HN LYS+ 110 - HA ASN 76 15.70 +/- 6.69 2.389% * 0.0503% (0.05 0.02 0.02) = 0.009% HN MET 118 - HA LYS+ 108 19.15 +/- 3.98 0.202% * 0.5076% (0.46 0.02 0.02) = 0.007% HN CYS 121 - HA GLU- 107 18.13 +/- 4.80 0.497% * 0.1533% (0.14 0.02 0.02) = 0.005% HN VAL 122 - HA GLU- 12 20.92 +/- 7.08 0.444% * 0.1642% (0.15 0.02 0.02) = 0.005% HN MET 118 - HA ASN 76 13.68 +/- 3.52 1.242% * 0.0545% (0.05 0.02 0.02) = 0.005% HN VAL 122 - HA LYS+ 108 14.89 +/- 4.22 0.476% * 0.1303% (0.12 0.02 0.02) = 0.004% HN ASN 15 - HA LYS+ 108 25.45 +/- 6.52 0.130% * 0.4020% (0.36 0.02 0.02) = 0.004% HN VAL 122 - HA GLU- 18 16.80 +/- 4.78 0.526% * 0.0829% (0.07 0.02 0.02) = 0.003% HN VAL 122 - HA ASN 76 8.05 +/- 2.51 2.981% * 0.0140% (0.01 0.02 0.02) = 0.003% HN ASN 15 - HA ASN 76 17.71 +/- 6.42 0.837% * 0.0432% (0.04 0.02 0.02) = 0.003% HN VAL 122 - HA GLU- 10 21.29 +/- 6.29 0.250% * 0.1316% (0.12 0.02 0.02) = 0.002% HN VAL 122 - HA ASN 119 8.71 +/- 1.05 1.563% * 0.0183% (0.02 0.02 0.02) = 0.002% HN MET 118 - HA GLU- 107 21.19 +/- 4.29 0.156% * 0.1661% (0.15 0.02 0.02) = 0.002% HN LYS+ 110 - HA ASN 119 16.43 +/- 2.90 0.316% * 0.0657% (0.06 0.02 0.02) = 0.001% HN MET 118 - HA GLU- 56 22.64 +/- 7.42 0.503% * 0.0402% (0.04 0.02 0.02) = 0.001% HN VAL 122 - HA GLU- 107 16.92 +/- 4.88 0.468% * 0.0426% (0.04 0.02 0.02) = 0.001% HN CYS 121 - HA GLU- 56 20.38 +/- 6.69 0.487% * 0.0371% (0.03 0.02 0.02) = 0.001% HN ASN 15 - HA GLU- 107 27.38 +/- 6.77 0.089% * 0.1315% (0.12 0.02 0.02) = 0.001% HN VAL 122 - HA GLU- 56 20.07 +/- 6.52 0.669% * 0.0103% (0.01 0.02 0.02) = 0.000% HN LYS+ 110 - HA GLU- 56 22.35 +/- 4.82 0.115% * 0.0371% (0.03 0.02 0.02) = 0.000% HN ASN 15 - HA GLU- 56 24.87 +/- 4.85 0.091% * 0.0318% (0.03 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 1009 (7.35, 4.28, 56.67 ppm): 28 chemical-shift based assignments, quality = 0.256, support = 0.319, residual support = 0.158: QE PHE 34 - HA ARG+ 84 11.39 +/- 2.93 6.189% * 19.9041% (0.38 0.26 0.02) = 23.389% kept HZ PHE 34 - HA ARG+ 84 13.20 +/- 3.43 4.131% * 28.2941% (0.38 0.37 0.02) = 22.189% kept HE22 GLN 102 - HA GLU- 64 12.54 +/- 5.64 10.335% * 10.0641% (0.16 0.31 0.43) = 19.747% kept HE22 GLN 102 - HA ASN 76 17.31 +/- 6.92 6.535% * 12.3574% (0.13 0.47 0.14) = 15.332% kept HE22 GLN 102 - HA GLU- 75 16.78 +/- 5.64 3.468% * 11.1530% (0.12 0.46 0.55) = 7.343% kept QE PHE 34 - HA SER 85 11.48 +/- 3.79 7.641% * 2.9031% (0.12 0.12 0.02) = 4.212% kept HZ PHE 34 - HA SER 85 13.53 +/- 4.21 4.191% * 2.0422% (0.12 0.08 0.02) = 1.625% kept HE22 GLN 102 - HA GLU- 107 14.14 +/- 3.16 5.135% * 0.9357% (0.24 0.02 0.02) = 0.912% kept HE22 GLN 102 - HA ARG+ 84 19.56 +/- 4.64 1.652% * 2.3228% (0.59 0.02 0.02) = 0.728% kept HE22 GLN 102 - HA ASN 119 20.56 +/- 5.68 3.822% * 0.7388% (0.19 0.02 0.02) = 0.536% kept HZ2 TRP 51 - HA ARG+ 84 18.44 +/- 4.13 1.624% * 1.5160% (0.38 0.02 0.02) = 0.467% kept HZ2 TRP 51 - HA ASN 76 17.75 +/- 6.57 5.381% * 0.3461% (0.09 0.02 0.02) = 0.354% kept QE PHE 34 - HA ASN 119 14.11 +/- 4.03 3.537% * 0.4822% (0.12 0.02 0.02) = 0.324% kept QE PHE 34 - HA GLU- 75 12.29 +/- 3.02 4.966% * 0.3144% (0.08 0.02 0.02) = 0.296% kept QE PHE 34 - HA GLU- 64 14.64 +/- 3.40 3.286% * 0.4209% (0.11 0.02 0.02) = 0.263% kept HZ PHE 34 - HA ASN 119 15.91 +/- 4.30 2.584% * 0.4822% (0.12 0.02 0.02) = 0.237% kept HZ PHE 34 - HA GLU- 64 16.37 +/- 4.00 2.957% * 0.4209% (0.11 0.02 0.02) = 0.236% kept HZ2 TRP 51 - HA GLU- 75 16.66 +/- 5.89 3.766% * 0.3144% (0.08 0.02 0.02) = 0.225% kept HZ2 TRP 51 - HA GLU- 64 14.50 +/- 3.76 2.776% * 0.4209% (0.11 0.02 0.02) = 0.222% kept HZ PHE 34 - HA GLU- 75 13.80 +/- 3.64 3.695% * 0.3144% (0.08 0.02 0.02) = 0.221% kept HZ2 TRP 51 - HA GLU- 107 19.65 +/- 5.02 1.785% * 0.6107% (0.15 0.02 0.02) = 0.207% kept QE PHE 34 - HA ASN 76 13.42 +/- 2.73 2.858% * 0.3461% (0.09 0.02 0.02) = 0.188% kept HE22 GLN 102 - HA SER 85 20.83 +/- 4.43 1.088% * 0.7536% (0.19 0.02 0.02) = 0.156% kept HZ PHE 34 - HA ASN 76 15.08 +/- 3.46 2.291% * 0.3461% (0.09 0.02 0.02) = 0.151% kept HZ2 TRP 51 - HA SER 85 19.63 +/- 4.59 1.381% * 0.4919% (0.12 0.02 0.02) = 0.129% kept QE PHE 34 - HA GLU- 107 20.20 +/- 4.11 1.064% * 0.6107% (0.15 0.02 0.02) = 0.123% kept HZ2 TRP 51 - HA ASN 119 20.58 +/- 4.80 1.041% * 0.4822% (0.12 0.02 0.02) = 0.095% HZ PHE 34 - HA GLU- 107 22.46 +/- 4.78 0.819% * 0.6107% (0.15 0.02 0.02) = 0.095% Distance limit 4.49 A violated in 11 structures by 1.58 A, kept. Not enough total support, support cutoff is 0.48 Peak unassigned. Peak 1012 (4.80, 4.28, 56.88 ppm): 24 chemical-shift based assignments, quality = 0.44, support = 1.87, residual support = 5.08: HB THR 39 - HA SER 85 9.62 +/- 7.13 17.183% * 47.6300% (0.45 2.34 8.07) = 61.701% kept HB THR 39 - HA ARG+ 84 9.45 +/- 6.23 12.868% * 26.0188% (0.43 1.34 0.35) = 25.241% kept HA LEU 23 - HA GLU- 75 16.40 +/- 5.71 6.666% * 18.4165% (0.58 0.70 0.18) = 9.256% kept HA ASN 15 - HA GLU- 10 8.15 +/- 2.90 16.956% * 2.1718% (0.06 0.75 0.02) = 2.776% kept HA ASN 15 - HA ARG+ 84 15.58 +/- 5.47 6.274% * 0.3603% (0.39 0.02 0.02) = 0.170% kept HA LEU 23 - HA GLU- 56 11.74 +/- 2.81 6.560% * 0.2749% (0.30 0.02 0.02) = 0.136% kept HA ASN 15 - HA SER 85 15.40 +/- 5.42 4.586% * 0.3768% (0.41 0.02 0.02) = 0.130% kept HA LEU 23 - HA GLU- 64 15.61 +/- 2.97 2.348% * 0.5965% (0.65 0.02 0.02) = 0.106% kept HB THR 39 - HA GLU- 75 13.12 +/- 3.51 3.405% * 0.2944% (0.32 0.02 0.02) = 0.076% HA ASN 15 - HA GLU- 75 16.35 +/- 5.41 3.550% * 0.2723% (0.30 0.02 0.02) = 0.073% HB THR 39 - HA GLU- 56 17.37 +/- 5.30 5.401% * 0.1529% (0.17 0.02 0.02) = 0.062% HB THR 39 - HA GLU- 64 15.53 +/- 3.74 2.306% * 0.3317% (0.36 0.02 0.02) = 0.058% HA LEU 23 - HA ARG+ 84 18.19 +/- 4.10 1.066% * 0.7002% (0.77 0.02 0.02) = 0.056% HA LEU 23 - HA SER 85 19.28 +/- 4.34 0.852% * 0.7323% (0.80 0.02 0.02) = 0.047% HA LEU 23 - HA GLU- 107 19.11 +/- 6.24 1.149% * 0.3924% (0.43 0.02 0.02) = 0.034% HA ASN 15 - HA GLU- 64 21.54 +/- 4.59 0.691% * 0.3069% (0.34 0.02 0.02) = 0.016% HA LEU 23 - HA LYS+ 108 18.47 +/- 6.57 1.478% * 0.1133% (0.12 0.02 0.02) = 0.013% HB THR 39 - HA GLU- 107 24.35 +/- 5.02 0.749% * 0.2182% (0.24 0.02 0.02) = 0.012% HB THR 39 - HA GLU- 10 17.22 +/- 4.15 2.067% * 0.0626% (0.07 0.02 0.02) = 0.010% HB THR 39 - HA LYS+ 108 22.19 +/- 4.91 1.923% * 0.0630% (0.07 0.02 0.02) = 0.009% HA ASN 15 - HA GLU- 56 23.92 +/- 4.51 0.619% * 0.1414% (0.15 0.02 0.02) = 0.007% HA ASN 15 - HA GLU- 107 26.32 +/- 6.42 0.378% * 0.2019% (0.22 0.02 0.02) = 0.006% HA LEU 23 - HA GLU- 10 24.06 +/- 3.35 0.407% * 0.1126% (0.12 0.02 0.02) = 0.003% HA ASN 15 - HA LYS+ 108 24.45 +/- 6.16 0.519% * 0.0583% (0.06 0.02 0.02) = 0.002% Distance limit 4.16 A violated in 3 structures by 0.70 A, kept. Peak 1014 (4.44, 4.25, 56.86 ppm): 96 chemical-shift based assignments, quality = 0.194, support = 0.853, residual support = 0.47: O HA PRO 86 - HA SER 85 4.38 +/- 0.03 7.572% * 33.3083% (0.06 10.0 1.00 0.58) = 62.217% kept HA HIS+ 14 - HA GLU- 12 5.95 +/- 1.22 4.597% * 9.4865% (0.12 1.0 1.50 0.81) = 10.759% kept HA LYS+ 111 - HA LYS+ 108 7.93 +/- 1.99 4.055% * 8.0038% (0.89 1.0 0.17 0.02) = 8.007% kept HB THR 24 - HA GLU- 75 19.63 +/- 7.27 2.424% * 12.9164% (0.55 1.0 0.44 0.10) = 7.724% kept HA MET 118 - HA ASN 119 4.53 +/- 0.23 7.151% * 1.0806% (0.09 1.0 0.24 0.49) = 1.906% kept HA LYS+ 66 - HA GLU- 64 7.05 +/- 0.45 1.947% * 3.9316% (0.31 1.0 0.24 0.02) = 1.888% kept HA PRO 86 - HA ARG+ 84 6.66 +/- 0.27 2.183% * 2.4055% (0.06 1.0 0.69 0.02) = 1.296% kept HA LYS+ 66 - HA LYS+ 108 15.26 +/- 5.04 0.912% * 5.4554% (0.49 1.0 0.21 0.02) = 1.228% kept HA MET 118 - HA GLU- 18 17.59 +/- 7.03 3.209% * 0.9285% (0.07 1.0 0.24 0.02) = 0.735% kept HA LYS+ 111 - HA GLU- 107 10.78 +/- 2.34 2.699% * 0.8926% (0.83 1.0 0.02 0.02) = 0.594% kept HA LYS+ 111 - HA GLU- 75 12.63 +/- 5.74 3.061% * 0.5790% (0.54 1.0 0.02 0.02) = 0.437% kept HA LYS+ 66 - HA GLU- 75 8.35 +/- 3.19 4.605% * 0.3157% (0.29 1.0 0.02 0.23) = 0.359% kept HA MET 118 - HA GLU- 12 18.51 +/-11.09 5.585% * 0.2492% (0.23 1.0 0.02 0.02) = 0.343% kept HA LYS+ 111 - HA GLU- 64 13.91 +/- 5.81 2.061% * 0.6081% (0.57 1.0 0.02 0.02) = 0.309% kept HB THR 24 - HA GLU- 56 13.13 +/- 4.61 1.843% * 0.5280% (0.49 1.0 0.02 0.02) = 0.240% kept HA HIS+ 14 - HA GLU- 10 8.87 +/- 2.02 2.484% * 0.3043% (0.28 1.0 0.02 0.02) = 0.186% kept HA LYS+ 66 - HA ARG+ 84 11.72 +/- 3.64 3.600% * 0.1842% (0.17 1.0 0.02 0.02) = 0.164% kept HA MET 118 - HA SER 85 16.88 +/- 6.22 2.729% * 0.2042% (0.19 1.0 0.02 0.02) = 0.137% kept HA LYS+ 66 - HA GLU- 107 16.79 +/- 5.60 0.933% * 0.4866% (0.45 1.0 0.02 0.02) = 0.112% kept HA HIS+ 14 - HA ARG+ 84 17.43 +/- 5.98 3.790% * 0.1081% (0.10 1.0 0.02 0.02) = 0.101% kept HA GLU- 50 - HA GLU- 64 11.25 +/- 3.90 1.475% * 0.2591% (0.24 1.0 0.02 0.02) = 0.094% HA GLU- 50 - HA GLU- 56 9.45 +/- 2.91 1.371% * 0.2215% (0.21 1.0 0.02 0.02) = 0.075% HA MET 118 - HA GLU- 10 19.82 +/- 9.67 0.379% * 0.5981% (0.56 1.0 0.02 0.02) = 0.056% HB THR 24 - HA LYS+ 108 20.59 +/- 7.62 0.225% * 0.9712% (0.91 1.0 0.02 0.02) = 0.054% HA LYS+ 111 - HA GLU- 10 25.24 +/- 7.70 0.226% * 0.9516% (0.89 1.0 0.02 0.02) = 0.053% HA LYS+ 66 - HA SER 85 13.26 +/- 3.75 1.058% * 0.1771% (0.17 1.0 0.02 0.02) = 0.046% HA MET 118 - HA GLU- 75 12.51 +/- 2.33 0.471% * 0.3639% (0.34 1.0 0.02 0.02) = 0.042% HA LYS+ 66 - HA GLU- 56 14.98 +/- 5.48 0.602% * 0.2834% (0.26 1.0 0.02 0.02) = 0.042% HA MET 118 - HA GLU- 64 17.05 +/- 5.74 0.446% * 0.3822% (0.36 1.0 0.02 0.02) = 0.042% HB THR 24 - HA GLU- 107 20.46 +/- 7.43 0.183% * 0.9066% (0.85 1.0 0.02 0.02) = 0.041% HA MET 118 - HA GLU- 56 22.68 +/- 7.80 0.444% * 0.3267% (0.31 1.0 0.02 0.02) = 0.036% HA GLU- 50 - HA GLU- 107 18.52 +/- 5.49 0.296% * 0.3802% (0.36 1.0 0.02 0.02) = 0.028% HA GLU- 50 - HA LYS+ 108 17.57 +/- 5.26 0.276% * 0.4073% (0.38 1.0 0.02 0.02) = 0.028% HA PRO 116 - HA GLU- 75 12.79 +/- 3.87 1.194% * 0.0926% (0.09 1.0 0.02 0.02) = 0.027% HA HIS+ 14 - HA SER 85 17.04 +/- 5.93 1.028% * 0.1039% (0.10 1.0 0.02 0.02) = 0.026% HA LYS+ 111 - HA GLU- 12 24.67 +/- 7.72 0.264% * 0.3965% (0.37 1.0 0.02 0.02) = 0.026% HB THR 24 - HA GLU- 64 18.84 +/- 3.12 0.158% * 0.6177% (0.58 1.0 0.02 0.02) = 0.024% HA MET 118 - HA ARG+ 84 15.59 +/- 4.71 0.450% * 0.2123% (0.20 1.0 0.02 0.02) = 0.024% HB THR 24 - HA ARG+ 84 21.65 +/- 4.87 0.272% * 0.3431% (0.32 1.0 0.02 0.02) = 0.023% HA LYS+ 66 - HA ASN 119 12.37 +/- 4.05 1.116% * 0.0790% (0.07 1.0 0.02 0.02) = 0.022% HA PRO 116 - HA GLU- 56 22.45 +/- 7.90 1.002% * 0.0831% (0.08 1.0 0.02 0.02) = 0.021% HA MET 118 - HA LYS+ 108 19.59 +/- 4.02 0.139% * 0.6010% (0.56 1.0 0.02 0.02) = 0.021% HA LYS+ 111 - HA ARG+ 84 17.74 +/- 4.26 0.245% * 0.3378% (0.32 1.0 0.02 0.02) = 0.020% HA PRO 116 - HA GLU- 64 15.24 +/- 6.25 0.826% * 0.0972% (0.09 1.0 0.02 0.02) = 0.020% HA LYS+ 111 - HA GLU- 56 21.27 +/- 5.50 0.146% * 0.5199% (0.49 1.0 0.02 0.02) = 0.019% HA PRO 86 - HA GLU- 64 19.56 +/- 6.37 0.572% * 0.1247% (0.12 1.0 0.02 0.24) = 0.018% HA MET 118 - HA ASP- 82 16.32 +/- 5.10 1.942% * 0.0322% (0.03 1.0 0.02 0.02) = 0.015% HA LYS+ 66 - HA GLU- 10 21.95 +/- 4.70 0.117% * 0.5188% (0.48 1.0 0.02 0.02) = 0.015% HA PRO 116 - HA GLU- 10 21.52 +/- 8.38 0.366% * 0.1521% (0.14 1.0 0.02 0.02) = 0.014% HA MET 118 - HA GLU- 107 21.52 +/- 4.60 0.098% * 0.5610% (0.52 1.0 0.02 0.02) = 0.014% HA PRO 86 - HA GLU- 10 18.75 +/- 6.32 0.269% * 0.1951% (0.18 1.0 0.02 0.02) = 0.013% HA LYS+ 111 - HA SER 85 19.23 +/- 4.20 0.158% * 0.3249% (0.30 1.0 0.02 0.02) = 0.013% HA GLU- 50 - HA GLU- 75 17.14 +/- 3.69 0.204% * 0.2467% (0.23 1.0 0.02 0.02) = 0.012% HA HIS+ 14 - HA GLU- 18 9.72 +/- 1.90 1.269% * 0.0395% (0.04 1.0 0.02 0.02) = 0.012% HA LYS+ 66 - HA ASP- 82 13.55 +/- 3.91 1.776% * 0.0279% (0.03 1.0 0.02 0.02) = 0.012% HA HIS+ 14 - HA GLU- 75 18.62 +/- 5.91 0.261% * 0.1852% (0.17 1.0 0.02 0.02) = 0.012% HB THR 24 - HA SER 85 22.76 +/- 4.77 0.143% * 0.3300% (0.31 1.0 0.02 0.02) = 0.012% HA LYS+ 111 - HA ASN 119 14.34 +/- 3.01 0.320% * 0.1450% (0.14 1.0 0.02 0.02) = 0.011% HA PRO 116 - HA ASN 119 7.91 +/- 1.53 1.938% * 0.0232% (0.02 1.0 0.02 0.02) = 0.011% HA GLU- 50 - HA GLU- 10 24.49 +/- 6.05 0.108% * 0.4054% (0.38 1.0 0.02 0.02) = 0.011% HA PRO 86 - HA GLU- 75 13.88 +/- 3.16 0.341% * 0.1187% (0.11 1.0 0.02 0.02) = 0.010% HA PRO 116 - HA LYS+ 108 16.69 +/- 3.97 0.236% * 0.1529% (0.14 1.0 0.02 0.02) = 0.009% HB THR 24 - HA ASP- 82 22.83 +/- 7.44 0.687% * 0.0520% (0.05 1.0 0.02 0.02) = 0.009% HB THR 24 - HA GLU- 10 27.64 +/- 3.41 0.037% * 0.9665% (0.90 1.0 0.02 0.02) = 0.009% HA HIS+ 14 - HA ASN 119 17.52 +/- 9.37 0.678% * 0.0464% (0.04 1.0 0.02 0.02) = 0.008% HA LYS+ 111 - HA GLU- 18 19.89 +/- 3.99 0.227% * 0.1235% (0.12 1.0 0.02 0.02) = 0.007% HA GLU- 50 - HA SER 85 19.69 +/- 4.50 0.169% * 0.1384% (0.13 1.0 0.02 0.02) = 0.006% HA GLU- 50 - HA ARG+ 84 18.60 +/- 3.53 0.162% * 0.1439% (0.13 1.0 0.02 0.02) = 0.006% HA PRO 116 - HA SER 85 17.74 +/- 5.34 0.422% * 0.0519% (0.05 1.0 0.02 0.02) = 0.005% HA LYS+ 66 - HA GLU- 18 15.30 +/- 4.10 0.306% * 0.0673% (0.06 1.0 0.02 0.02) = 0.005% HA PRO 86 - HA GLU- 56 22.32 +/- 6.19 0.191% * 0.1066% (0.10 1.0 0.02 0.02) = 0.005% HA GLU- 50 - HA GLU- 12 24.70 +/- 5.24 0.115% * 0.1689% (0.16 1.0 0.02 0.02) = 0.005% HA PRO 116 - HA GLU- 107 18.99 +/- 4.24 0.132% * 0.1427% (0.13 1.0 0.02 0.02) = 0.005% HA PRO 116 - HA GLU- 12 20.49 +/- 9.43 0.294% * 0.0634% (0.06 1.0 0.02 0.02) = 0.005% HA LYS+ 66 - HA GLU- 12 21.87 +/- 4.98 0.085% * 0.2162% (0.20 1.0 0.02 0.02) = 0.005% HA HIS+ 14 - HA LYS+ 108 26.60 +/- 6.56 0.058% * 0.3058% (0.29 1.0 0.02 0.02) = 0.004% HA PRO 116 - HA ARG+ 84 16.71 +/- 4.25 0.302% * 0.0540% (0.05 1.0 0.02 0.02) = 0.004% HA PRO 86 - HA GLU- 12 19.10 +/- 6.46 0.197% * 0.0813% (0.08 1.0 0.02 0.02) = 0.004% HA PRO 86 - HA GLU- 18 14.50 +/- 5.29 0.607% * 0.0253% (0.02 1.0 0.02 0.02) = 0.004% HA PRO 86 - HA LYS+ 108 24.05 +/- 5.03 0.075% * 0.1961% (0.18 1.0 0.02 0.02) = 0.004% HA HIS+ 14 - HA GLU- 64 23.90 +/- 5.13 0.075% * 0.1945% (0.18 1.0 0.02 0.02) = 0.004% HB THR 24 - HA GLU- 12 27.75 +/- 2.99 0.036% * 0.4027% (0.38 1.0 0.02 0.02) = 0.004% HA GLU- 50 - HA GLU- 18 17.96 +/- 3.12 0.267% * 0.0526% (0.05 1.0 0.02 0.02) = 0.003% HA PRO 86 - HA ASP- 82 9.84 +/- 1.73 1.231% * 0.0105% (0.01 1.0 0.02 0.02) = 0.003% HA HIS+ 14 - HA GLU- 107 28.55 +/- 6.92 0.045% * 0.2855% (0.27 1.0 0.02 0.02) = 0.003% HA PRO 86 - HA GLU- 107 25.95 +/- 5.74 0.059% * 0.1830% (0.17 1.0 0.02 0.02) = 0.003% HB THR 24 - HA GLU- 18 20.31 +/- 1.29 0.084% * 0.1254% (0.12 1.0 0.02 0.02) = 0.003% HA PRO 86 - HA ASN 119 17.94 +/- 5.76 0.348% * 0.0297% (0.03 1.0 0.02 0.02) = 0.003% HB THR 24 - HA ASN 119 24.19 +/- 4.80 0.068% * 0.1473% (0.14 1.0 0.02 0.02) = 0.002% HA LYS+ 111 - HA ASP- 82 18.70 +/- 5.60 0.190% * 0.0512% (0.05 1.0 0.02 0.02) = 0.002% HA GLU- 50 - HA ASN 119 19.70 +/- 4.73 0.138% * 0.0618% (0.06 1.0 0.02 0.02) = 0.002% HA HIS+ 14 - HA GLU- 56 26.21 +/- 5.41 0.051% * 0.1663% (0.16 1.0 0.02 0.02) = 0.002% HA HIS+ 14 - HA ASP- 82 18.55 +/- 6.23 0.266% * 0.0164% (0.02 1.0 0.02 0.02) = 0.001% HA GLU- 50 - HA ASP- 82 20.18 +/- 5.04 0.162% * 0.0218% (0.02 1.0 0.02 0.02) = 0.001% HA PRO 116 - HA GLU- 18 18.28 +/- 5.43 0.164% * 0.0197% (0.02 1.0 0.02 0.02) = 0.001% HA PRO 116 - HA ASP- 82 18.09 +/- 5.15 0.222% * 0.0082% (0.01 1.0 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.14 A, kept. Not enough quality. Peak unassigned. Peak 1021 (4.26, 4.26, 56.70 ppm): 10 diagonal assignments: HA GLU- 107 - HA GLU- 107 (0.73) kept HA ARG+ 84 - HA ARG+ 84 (0.56) kept HA ASN 119 - HA ASN 119 (0.44) kept HA GLU- 64 - HA GLU- 64 (0.41) kept HA GLU- 75 - HA GLU- 75 (0.33) kept HA ASN 76 - HA ASN 76 (0.31) kept HA SER 85 - HA SER 85 (0.22) kept HA GLU- 56 - HA GLU- 56 (0.15) kept HA GLU- 10 - HA GLU- 10 (0.13) kept HA LYS+ 108 - HA LYS+ 108 (0.13) kept Peak 1032 (4.22, 4.21, 56.84 ppm): 5 diagonal assignments: HA GLU- 12 - HA GLU- 12 (0.89) kept HA LYS+ 108 - HA LYS+ 108 (0.24) kept HA GLU- 10 - HA GLU- 10 (0.24) kept HA ASP- 82 - HA ASP- 82 (0.16) kept HA GLU- 18 - HA GLU- 18 (0.12) kept Peak 1051 (1.99, 4.25, 56.88 ppm): 117 chemical-shift based assignments, quality = 0.49, support = 2.65, residual support = 12.6: O HB2 LYS+ 108 - HA LYS+ 108 2.70 +/- 0.25 14.739% * 36.2000% (0.65 10.0 1.00 2.42 15.74) = 59.651% kept O T HB3 GLU- 107 - HA GLU- 107 2.83 +/- 0.12 11.996% * 14.2727% (0.26 10.0 10.00 3.23 4.77) = 19.143% kept O T HB3 GLU- 75 - HA GLU- 75 2.73 +/- 0.24 13.123% * 8.8336% (0.16 10.0 10.00 3.26 15.64) = 12.961% kept T HB3 GLU- 107 - HA LYS+ 108 5.19 +/- 0.49 2.150% * 11.2228% (0.20 1.0 10.00 2.58 5.37) = 2.698% kept HG2 PRO 112 - HA GLU- 75 8.81 +/- 5.35 5.282% * 2.3126% (0.40 1.0 1.00 2.09 4.95) = 1.366% kept HB2 LYS+ 108 - HA GLU- 107 4.98 +/- 0.64 2.660% * 4.4725% (0.83 1.0 1.00 1.94 5.37) = 1.330% kept HG2 PRO 86 - HA SER 85 4.44 +/- 0.16 3.049% * 2.4843% (0.39 1.0 1.00 2.31 0.58) = 0.847% kept HG2 PRO 112 - HA GLU- 64 11.49 +/- 5.54 1.405% * 2.9559% (0.42 1.0 1.00 2.53 0.28) = 0.464% kept T HB2 HIS+ 14 - HA GLU- 12 6.71 +/- 0.79 1.028% * 3.8968% (0.14 1.0 10.00 1.03 0.81) = 0.448% kept T HB3 GLU- 75 - HA GLU- 56 17.99 +/- 6.87 1.231% * 2.0305% (0.13 1.0 10.00 0.57 0.02) = 0.279% kept HG3 PRO 112 - HA GLU- 64 11.56 +/- 6.19 2.072% * 1.0480% (0.46 1.0 1.00 0.82 0.28) = 0.243% kept T HB2 GLU- 18 - HA ARG+ 84 13.46 +/- 5.51 0.643% * 1.8391% (0.26 1.0 10.00 0.25 1.49) = 0.132% kept HG2 PRO 86 - HA GLU- 64 19.33 +/- 7.02 0.968% * 1.1749% (0.59 1.0 1.00 0.72 0.24) = 0.127% kept T HB3 GLU- 75 - HA ARG+ 84 9.32 +/- 3.20 1.311% * 0.6811% (0.10 1.0 10.00 0.24 0.02) = 0.100% T HB3 GLU- 75 - HA GLU- 64 13.07 +/- 4.46 5.113% * 0.0933% (0.17 1.0 10.00 0.02 0.02) = 0.053% T HB VAL 73 - HA GLU- 75 7.00 +/- 1.23 1.080% * 0.1453% (0.26 1.0 10.00 0.02 0.02) = 0.018% T HB2 HIS+ 14 - HA GLU- 10 9.20 +/- 2.21 0.556% * 0.2593% (0.47 1.0 10.00 0.02 0.02) = 0.016% HB2 HIS+ 14 - HA SER 85 16.36 +/- 6.18 4.481% * 0.0192% (0.35 1.0 1.00 0.02 0.02) = 0.010% T HB VAL 73 - HA GLU- 64 13.62 +/- 4.39 0.554% * 0.1535% (0.28 1.0 10.00 0.02 0.02) = 0.010% HG3 PRO 112 - HA GLU- 75 9.36 +/- 5.17 3.251% * 0.0241% (0.43 1.0 1.00 0.02 4.95) = 0.009% HG2 PRO 112 - HA ARG+ 84 14.41 +/- 3.61 0.176% * 0.4267% (0.26 1.0 1.00 0.59 0.02) = 0.008% HG2 PRO 112 - HA GLU- 56 18.72 +/- 5.63 0.140% * 0.4556% (0.32 1.0 1.00 0.51 0.02) = 0.007% T HB VAL 73 - HA ARG+ 84 11.72 +/- 3.17 0.666% * 0.0950% (0.17 1.0 10.00 0.02 0.02) = 0.007% T HB2 GLU- 18 - HA SER 85 13.25 +/- 5.15 0.332% * 0.1558% (0.28 1.0 10.00 0.02 0.86) = 0.006% T HB2 GLU- 18 - HA GLU- 75 14.60 +/- 4.52 0.216% * 0.2241% (0.40 1.0 10.00 0.02 0.02) = 0.005% T HB2 HIS+ 14 - HA GLU- 75 17.94 +/- 5.98 0.170% * 0.2756% (0.50 1.0 10.00 0.02 0.02) = 0.005% T HB VAL 73 - HA SER 85 13.85 +/- 3.89 0.444% * 0.1010% (0.18 1.0 10.00 0.02 0.02) = 0.005% HG2 PRO 116 - HA GLU- 56 22.37 +/- 7.88 2.441% * 0.0106% (0.19 1.0 1.00 0.02 0.02) = 0.003% T HB3 GLU- 75 - HA SER 85 11.33 +/- 2.99 0.373% * 0.0614% (0.11 1.0 10.00 0.02 0.02) = 0.003% T HB2 GLU- 18 - HA GLU- 107 23.26 +/- 5.74 0.082% * 0.2701% (0.49 1.0 10.00 0.02 0.02) = 0.002% T HB VAL 73 - HA GLU- 56 19.37 +/- 6.69 0.167% * 0.1176% (0.21 1.0 10.00 0.02 0.02) = 0.002% T HB VAL 73 - HA GLU- 107 18.62 +/- 5.97 0.110% * 0.1751% (0.32 1.0 10.00 0.02 0.02) = 0.002% HG3 PRO 112 - HA LYS+ 108 10.67 +/- 2.14 0.743% * 0.0229% (0.41 1.0 1.00 0.02 0.02) = 0.002% HG2 PRO 112 - HA LYS+ 108 10.64 +/- 2.42 0.710% * 0.0209% (0.38 1.0 1.00 0.02 0.02) = 0.002% T HB2 GLU- 18 - HA GLU- 64 18.20 +/- 3.50 0.058% * 0.2367% (0.43 1.0 10.00 0.02 0.02) = 0.002% T HB3 GLU- 107 - HA GLU- 64 17.43 +/- 5.70 0.108% * 0.1251% (0.23 1.0 10.00 0.02 0.02) = 0.002% HB2 HIS+ 14 - HA ARG+ 84 16.79 +/- 5.97 0.709% * 0.0180% (0.32 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 18 - HA GLU- 10 12.20 +/- 4.07 0.564% * 0.0211% (0.38 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 86 - HA GLU- 56 22.62 +/- 7.44 0.453% * 0.0250% (0.45 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 116 - HA GLU- 10 21.82 +/- 9.65 0.848% * 0.0124% (0.22 1.0 1.00 0.02 0.02) = 0.001% T HB2 HIS+ 14 - HA GLU- 64 23.28 +/- 5.30 0.034% * 0.2911% (0.52 1.0 10.00 0.02 0.02) = 0.001% HG2 PRO 86 - HA ARG+ 84 8.21 +/- 0.46 0.489% * 0.0202% (0.36 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 104 - HA LYS+ 108 11.74 +/- 2.98 0.579% * 0.0166% (0.30 1.0 1.00 0.02 0.02) = 0.001% HB3 MET 118 - HA GLU- 12 19.07 +/-11.12 1.219% * 0.0076% (0.14 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 31 - HA ARG+ 84 15.42 +/- 5.09 2.104% * 0.0043% (0.08 1.0 1.00 0.02 0.02) = 0.001% T HB3 GLU- 75 - HA LYS+ 108 15.94 +/- 3.98 0.105% * 0.0837% (0.15 1.0 10.00 0.02 0.02) = 0.001% T HB2 HIS+ 14 - HA LYS+ 108 26.36 +/- 6.72 0.032% * 0.2611% (0.47 1.0 10.00 0.02 0.02) = 0.001% T HB2 HIS+ 14 - HA GLU- 107 28.17 +/- 7.15 0.024% * 0.3321% (0.60 1.0 10.00 0.02 0.02) = 0.001% T HB3 GLU- 75 - HA GLU- 107 17.53 +/- 4.56 0.072% * 0.1064% (0.19 1.0 10.00 0.02 0.02) = 0.001% T HB2 GLU- 18 - HA GLU- 56 20.65 +/- 3.84 0.041% * 0.1814% (0.33 1.0 10.00 0.02 0.02) = 0.001% HB3 MET 118 - HA SER 85 16.97 +/- 6.67 0.382% * 0.0192% (0.35 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 86 - HA GLU- 10 18.95 +/- 7.57 0.245% * 0.0291% (0.52 1.0 1.00 0.02 0.02) = 0.001% T HB3 GLU- 107 - HA GLU- 75 18.40 +/- 3.92 0.057% * 0.1185% (0.21 1.0 10.00 0.02 0.02) = 0.001% HG2 PRO 86 - HA GLU- 75 14.16 +/- 3.36 0.207% * 0.0309% (0.56 1.0 1.00 0.02 0.02) = 0.001% HB3 MET 118 - HA GLU- 75 12.74 +/- 2.79 0.233% * 0.0276% (0.50 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 104 - HA GLU- 107 10.52 +/- 1.61 0.299% * 0.0211% (0.38 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 108 - HA GLU- 64 16.27 +/- 5.93 0.144% * 0.0404% (0.73 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 18 - HA LYS+ 108 21.52 +/- 5.81 0.257% * 0.0212% (0.38 1.0 1.00 0.02 0.02) = 0.001% T HB2 HIS+ 14 - HA GLU- 56 25.67 +/- 5.46 0.023% * 0.2230% (0.40 1.0 10.00 0.02 0.02) = 0.001% HB3 MET 118 - HA GLU- 10 20.40 +/- 9.64 0.185% * 0.0259% (0.47 1.0 1.00 0.02 0.02) = 0.001% T HB3 GLU- 75 - HA GLU- 10 19.70 +/- 4.57 0.057% * 0.0831% (0.15 1.0 10.00 0.02 0.02) = 0.001% HG2 PRO 112 - HA GLU- 107 13.33 +/- 2.47 0.172% * 0.0266% (0.48 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 112 - HA GLU- 107 13.37 +/- 2.22 0.157% * 0.0291% (0.52 1.0 1.00 0.02 0.02) = 0.001% HB3 MET 118 - HA GLU- 64 17.43 +/- 5.48 0.157% * 0.0291% (0.52 1.0 1.00 0.02 0.02) = 0.001% T HB3 GLU- 107 - HA GLU- 10 30.05 +/- 7.50 0.037% * 0.1114% (0.20 1.0 10.00 0.02 0.02) = 0.000% HB3 MET 118 - HA ARG+ 84 15.73 +/- 5.15 0.228% * 0.0180% (0.32 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - HA GLU- 64 15.52 +/- 5.84 0.289% * 0.0139% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA GLU- 75 16.35 +/- 4.04 0.095% * 0.0382% (0.69 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 112 - HA ARG+ 84 14.89 +/- 3.63 0.216% * 0.0158% (0.28 1.0 1.00 0.02 0.02) = 0.000% T HB3 GLU- 107 - HA GLU- 56 23.42 +/- 5.07 0.034% * 0.0958% (0.17 1.0 10.00 0.02 0.02) = 0.000% HB3 MET 118 - HA LYS+ 108 19.72 +/- 4.36 0.116% * 0.0261% (0.47 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA GLU- 64 15.74 +/- 5.61 0.163% * 0.0185% (0.33 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HA SER 85 16.14 +/- 4.82 0.658% * 0.0046% (0.08 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - HA GLU- 75 13.18 +/- 3.38 0.223% * 0.0131% (0.24 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 112 - HA SER 85 16.56 +/- 3.57 0.155% * 0.0168% (0.30 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 112 - HA GLU- 10 22.63 +/- 7.00 0.107% * 0.0227% (0.41 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA ARG+ 84 20.35 +/- 5.39 0.095% * 0.0250% (0.45 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 112 - HA GLU- 56 19.08 +/- 5.69 0.114% * 0.0195% (0.35 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HA LYS+ 108 16.99 +/- 5.57 0.161% * 0.0138% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 118 - HA GLU- 56 23.16 +/- 7.53 0.097% * 0.0223% (0.40 1.0 1.00 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA GLU- 12 19.28 +/- 5.40 0.085% * 0.0243% (0.04 1.0 10.00 0.02 0.02) = 0.000% HG2 PRO 116 - HA SER 85 18.11 +/- 5.37 0.214% * 0.0091% (0.16 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 10 22.60 +/- 6.85 0.093% * 0.0208% (0.37 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 118 - HA GLU- 107 21.59 +/- 4.70 0.055% * 0.0332% (0.60 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HA SER 85 16.22 +/- 3.49 0.115% * 0.0154% (0.28 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 112 - HA GLU- 12 21.96 +/- 7.67 0.230% * 0.0066% (0.12 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA GLU- 75 18.17 +/- 4.47 0.082% * 0.0175% (0.32 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HA GLU- 10 16.69 +/- 4.65 0.230% * 0.0062% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HA GLU- 75 15.47 +/- 5.30 0.216% * 0.0066% (0.12 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - HA LYS+ 108 16.56 +/- 3.80 0.113% * 0.0125% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA GLU- 10 27.97 +/- 7.24 0.039% * 0.0359% (0.65 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - HA ARG+ 84 17.01 +/- 4.55 0.160% * 0.0086% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 18 - HA GLU- 12 11.97 +/- 2.51 0.223% * 0.0062% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA SER 85 21.71 +/- 5.03 0.051% * 0.0266% (0.48 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA GLU- 56 19.13 +/- 4.17 0.089% * 0.0142% (0.26 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HA GLU- 10 21.00 +/- 6.88 0.087% * 0.0137% (0.25 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 12 21.94 +/- 7.46 0.194% * 0.0061% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA GLU- 56 22.83 +/- 4.52 0.036% * 0.0309% (0.56 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - HA GLU- 107 18.89 +/- 4.16 0.070% * 0.0158% (0.29 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - HA GLU- 12 20.49 +/-10.62 0.301% * 0.0036% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HA LYS+ 108 19.91 +/- 6.27 0.169% * 0.0062% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 86 - HA GLU- 107 25.51 +/- 5.47 0.028% * 0.0373% (0.67 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 86 - HA LYS+ 108 23.70 +/- 4.63 0.032% * 0.0293% (0.53 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 86 - HA GLU- 12 19.08 +/- 7.08 0.104% * 0.0085% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HA GLU- 64 18.35 +/- 5.12 0.095% * 0.0069% (0.13 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA ARG+ 84 22.06 +/- 4.66 0.057% * 0.0114% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 107 - HA ARG+ 84 22.43 +/- 5.61 0.080% * 0.0077% (0.14 1.0 1.00 0.02 0.02) = 0.000% T HB3 GLU- 107 - HA GLU- 12 30.01 +/- 6.87 0.017% * 0.0326% (0.06 1.0 10.00 0.02 0.02) = 0.000% HB3 PRO 31 - HA GLU- 107 21.51 +/- 5.82 0.069% * 0.0079% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HA GLU- 56 18.08 +/- 4.10 0.087% * 0.0053% (0.10 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA SER 85 23.71 +/- 4.12 0.036% * 0.0122% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HA GLU- 12 21.30 +/- 6.97 0.079% * 0.0040% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA GLU- 12 27.70 +/- 6.99 0.029% * 0.0105% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 107 - HA SER 85 23.66 +/- 4.94 0.036% * 0.0082% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HA GLU- 12 15.99 +/- 3.74 0.115% * 0.0018% (0.03 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA GLU- 10 30.62 +/- 4.40 0.012% * 0.0165% (0.30 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA GLU- 12 30.78 +/- 4.20 0.011% * 0.0048% (0.09 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 1052 (1.96, 4.22, 56.81 ppm): 108 chemical-shift based assignments, quality = 0.183, support = 2.8, residual support = 15.0: O T HB2 GLU- 10 - HA GLU- 10 2.70 +/- 0.20 17.278% * 30.0161% (0.15 10.0 10.00 3.19 16.68) = 49.104% kept O HB2 LYS+ 108 - HA LYS+ 108 2.70 +/- 0.25 18.022% * 23.7732% (0.12 10.0 1.00 2.42 15.74) = 40.566% kept HB3 GLU- 109 - HA LYS+ 108 5.02 +/- 0.45 2.912% * 19.7923% (0.60 1.0 1.00 3.30 6.46) = 5.457% kept HB VAL 13 - HA GLU- 12 5.48 +/- 0.56 2.432% * 14.1290% (0.84 1.0 1.00 1.70 0.75) = 3.254% kept T HB2 GLU- 75 - HA ASN 76 5.01 +/- 0.63 3.316% * 1.4978% (0.02 1.0 10.00 0.80 0.02) = 0.470% kept HB3 LYS+ 55 - HA GLU- 56 5.05 +/- 0.60 3.046% * 1.5900% (0.05 1.0 1.00 2.97 9.56) = 0.458% kept HB2 LYS+ 108 - HA GLU- 107 4.98 +/- 0.64 3.333% * 0.7567% (0.04 1.0 1.00 1.94 5.37) = 0.239% kept HG3 PRO 116 - HA GLU- 56 22.38 +/- 7.95 4.405% * 0.2863% (0.07 1.0 1.00 0.40 0.02) = 0.119% kept HG2 PRO 112 - HA ASN 76 10.67 +/- 5.81 5.225% * 0.1579% (0.01 1.0 1.00 1.06 0.40) = 0.078% T HB2 GLU- 75 - HA GLU- 56 18.28 +/- 6.94 5.085% * 0.0776% (0.04 1.0 10.00 0.02 0.02) = 0.037% T HB2 GLU- 10 - HA GLU- 12 7.99 +/- 0.88 0.787% * 0.4193% (0.21 1.0 10.00 0.02 0.02) = 0.031% T HB2 GLU- 75 - HA ASP- 82 10.04 +/- 3.10 1.134% * 0.1858% (0.09 1.0 10.00 0.02 0.02) = 0.020% HG3 PRO 116 - HA GLU- 10 22.36 +/- 9.44 1.425% * 0.1180% (0.59 1.0 1.00 0.02 0.02) = 0.016% HB VAL 13 - HA GLU- 10 8.30 +/- 1.84 1.285% * 0.1193% (0.60 1.0 1.00 0.02 0.02) = 0.015% T HB2 GLU- 75 - HA GLU- 12 19.15 +/- 5.56 0.133% * 0.8847% (0.44 1.0 10.00 0.02 0.02) = 0.011% T HB2 GLU- 75 - HA LYS+ 108 16.06 +/- 3.75 0.137% * 0.6320% (0.32 1.0 10.00 0.02 0.02) = 0.008% T HB2 GLU- 75 - HA GLU- 18 13.82 +/- 4.22 0.369% * 0.2260% (0.11 1.0 10.00 0.02 0.02) = 0.008% T HB2 GLU- 75 - HA ASN 119 10.59 +/- 3.36 1.502% * 0.0527% (0.03 1.0 10.00 0.02 0.02) = 0.007% HG3 PRO 31 - HA ASP- 82 17.29 +/- 6.20 2.838% * 0.0270% (0.14 1.0 1.00 0.02 0.02) = 0.007% T HB2 GLU- 10 - HA GLU- 18 11.86 +/- 4.10 0.651% * 0.1071% (0.05 1.0 10.00 0.02 0.02) = 0.007% HB3 GLU- 109 - HA GLU- 107 7.13 +/- 1.45 1.674% * 0.0393% (0.20 1.0 1.00 0.02 0.02) = 0.006% HG3 PRO 104 - HA LYS+ 108 11.74 +/- 2.98 0.742% * 0.0777% (0.39 1.0 1.00 0.02 0.02) = 0.005% T HB2 GLU- 75 - HA GLU- 10 19.67 +/- 4.86 0.081% * 0.6333% (0.32 1.0 10.00 0.02 0.02) = 0.005% T HB VAL 73 - HA ASN 119 10.77 +/- 2.95 0.656% * 0.0727% (0.04 1.0 10.00 0.02 0.02) = 0.005% HG2 PRO 112 - HA LYS+ 108 10.64 +/- 2.42 0.803% * 0.0505% (0.25 1.0 1.00 0.02 0.02) = 0.004% HG3 PRO 116 - HA GLU- 12 21.27 +/-10.17 0.241% * 0.1648% (0.83 1.0 1.00 0.02 0.02) = 0.004% T HB VAL 73 - HA ASN 76 8.77 +/- 1.51 0.771% * 0.0514% (0.03 1.0 10.00 0.02 0.02) = 0.004% HB VAL 13 - HA GLU- 18 9.84 +/- 2.70 0.874% * 0.0426% (0.21 1.0 1.00 0.02 0.02) = 0.004% T HB VAL 73 - HA GLU- 107 18.62 +/- 5.97 0.125% * 0.2858% (0.14 1.0 10.00 0.02 0.02) = 0.003% HG3 PRO 116 - HA LYS+ 108 16.06 +/- 3.67 0.252% * 0.1177% (0.59 1.0 1.00 0.02 0.02) = 0.003% HG2 PRO 112 - HA GLU- 56 18.72 +/- 5.63 0.137% * 0.1579% (0.03 1.0 1.00 0.51 0.02) = 0.002% T HB2 GLU- 75 - HA GLU- 107 17.70 +/- 4.42 0.102% * 0.2071% (0.10 1.0 10.00 0.02 0.02) = 0.002% T HB VAL 73 - HA GLU- 56 19.37 +/- 6.69 0.195% * 0.1070% (0.05 1.0 10.00 0.02 0.02) = 0.002% HG3 PRO 31 - HA GLU- 18 10.33 +/- 2.10 0.545% * 0.0328% (0.16 1.0 1.00 0.02 0.02) = 0.002% HG3 PRO 31 - HA LYS+ 108 19.28 +/- 6.83 0.194% * 0.0918% (0.46 1.0 1.00 0.02 0.02) = 0.002% T HB2 GLU- 10 - HA LYS+ 108 27.67 +/- 7.55 0.058% * 0.2995% (0.15 1.0 10.00 0.02 0.02) = 0.002% HG3 PRO 31 - HA GLU- 10 17.51 +/- 4.30 0.180% * 0.0920% (0.46 1.0 1.00 0.02 0.02) = 0.002% HB VAL 73 - HA LYS+ 108 16.99 +/- 5.57 0.187% * 0.0872% (0.44 1.0 1.00 0.02 0.02) = 0.002% HG3 PRO 31 - HA GLU- 12 16.71 +/- 3.76 0.112% * 0.1285% (0.65 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 112 - HA GLU- 12 21.94 +/- 7.46 0.199% * 0.0707% (0.36 1.0 1.00 0.02 0.02) = 0.001% HB VAL 73 - HA GLU- 12 21.30 +/- 6.97 0.107% * 0.1221% (0.61 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 109 - HA GLU- 12 26.28 +/- 8.60 0.073% * 0.1678% (0.84 1.0 1.00 0.02 0.02) = 0.001% HB VAL 13 - HA ASN 119 18.25 +/- 9.91 1.180% * 0.0099% (0.05 1.0 1.00 0.02 0.02) = 0.001% HB2 PRO 116 - HA GLU- 10 21.96 +/- 8.95 0.384% * 0.0300% (0.15 1.0 1.00 0.02 0.02) = 0.001% HB2 PRO 116 - HA GLU- 12 20.67 +/-10.06 0.247% * 0.0419% (0.21 1.0 1.00 0.02 0.02) = 0.001% HB VAL 73 - HA GLU- 18 16.81 +/- 6.16 0.323% * 0.0312% (0.16 1.0 1.00 0.02 0.02) = 0.001% HB VAL 73 - HA GLU- 10 21.00 +/- 6.88 0.111% * 0.0874% (0.44 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 104 - HA GLU- 107 10.52 +/- 1.61 0.378% * 0.0255% (0.13 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 109 - HA GLU- 10 26.62 +/- 8.40 0.077% * 0.1201% (0.60 1.0 1.00 0.02 0.02) = 0.001% T HB2 GLU- 10 - HA ASN 119 19.47 +/- 8.84 0.360% * 0.0250% (0.01 1.0 10.00 0.02 0.02) = 0.001% HB2 LYS+ 108 - HA ASP- 82 20.78 +/- 7.03 1.256% * 0.0070% (0.04 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 109 - HA ASP- 82 20.42 +/- 7.62 0.245% * 0.0352% (0.18 1.0 1.00 0.02 0.02) = 0.001% T HB2 GLU- 10 - HA ASP- 82 19.60 +/- 5.57 0.092% * 0.0881% (0.04 1.0 10.00 0.02 0.02) = 0.001% HG3 PRO 116 - HA GLU- 107 18.36 +/- 4.04 0.210% * 0.0386% (0.19 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 112 - HA GLU- 18 16.88 +/- 4.67 0.440% * 0.0181% (0.09 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 116 - HA ASN 119 8.97 +/- 1.31 0.717% * 0.0098% (0.05 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 116 - HA GLU- 18 18.40 +/- 6.22 0.152% * 0.0421% (0.21 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 116 - HA ASP- 82 18.63 +/- 5.26 0.184% * 0.0346% (0.17 1.0 1.00 0.02 0.02) = 0.001% HB VAL 73 - HA ASP- 82 13.04 +/- 2.36 0.247% * 0.0256% (0.13 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 109 - HA GLU- 18 21.01 +/- 5.86 0.143% * 0.0429% (0.22 1.0 1.00 0.02 0.02) = 0.001% HB2 PRO 116 - HA GLU- 56 22.50 +/- 8.04 1.607% * 0.0037% (0.02 1.0 1.00 0.02 0.02) = 0.001% HB VAL 13 - HA LYS+ 108 26.93 +/- 7.03 0.048% * 0.1191% (0.60 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 112 - HA GLU- 10 22.60 +/- 6.85 0.111% * 0.0506% (0.25 1.0 1.00 0.02 0.02) = 0.001% HB2 PRO 116 - HA LYS+ 108 17.14 +/- 4.11 0.180% * 0.0300% (0.15 1.0 1.00 0.02 0.02) = 0.001% HB VAL 13 - HA ASN 76 19.11 +/- 6.83 0.735% * 0.0070% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 55 - HA GLU- 12 26.25 +/- 5.31 0.040% * 0.1221% (0.61 1.0 1.00 0.02 0.02) = 0.000% HB VAL 13 - HA ASP- 82 18.27 +/- 5.57 0.125% * 0.0350% (0.18 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HA ASP- 82 15.85 +/- 4.62 0.292% * 0.0148% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 55 - HA LYS+ 108 21.73 +/- 4.23 0.047% * 0.0872% (0.44 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 109 - HA ASN 76 16.63 +/- 7.33 0.564% * 0.0071% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 55 - HA GLU- 10 25.71 +/- 5.86 0.045% * 0.0874% (0.44 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 107 13.33 +/- 2.47 0.231% * 0.0165% (0.08 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 31 - HA GLU- 56 17.45 +/- 4.60 0.325% * 0.0113% (0.06 1.0 1.00 0.02 0.02) = 0.000% T HB2 GLU- 10 - HA GLU- 107 29.35 +/- 8.26 0.036% * 0.0981% (0.05 1.0 10.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA GLU- 18 22.15 +/- 5.49 0.318% * 0.0085% (0.04 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HA ASN 119 10.63 +/- 2.49 0.604% * 0.0042% (0.02 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 55 - HA ASP- 82 20.14 +/- 5.87 0.098% * 0.0256% (0.13 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 31 - HA GLU- 107 20.87 +/- 6.26 0.078% * 0.0301% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 55 - HA GLU- 18 20.12 +/- 2.92 0.074% * 0.0312% (0.16 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 31 - HA ASN 119 17.89 +/- 5.81 0.301% * 0.0076% (0.04 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 116 - HA ASN 76 14.38 +/- 4.13 0.325% * 0.0069% (0.03 1.0 1.00 0.02 0.02) = 0.000% T HB2 GLU- 10 - HA ASN 76 20.42 +/- 5.84 0.119% * 0.0176% (0.01 1.0 10.00 0.02 0.02) = 0.000% HG3 PRO 31 - HA ASN 76 16.51 +/- 6.08 0.368% * 0.0054% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 116 - HA GLU- 18 18.16 +/- 6.33 0.185% * 0.0107% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 116 - HA ASP- 82 18.53 +/- 5.08 0.224% * 0.0088% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 116 - HA ASN 119 8.53 +/- 1.12 0.686% * 0.0025% (0.01 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA GLU- 12 30.78 +/- 4.20 0.015% * 0.1088% (0.55 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 55 - HA GLU- 107 22.64 +/- 4.92 0.050% * 0.0286% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA GLU- 12 27.70 +/- 6.99 0.037% * 0.0333% (0.17 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA GLU- 10 30.62 +/- 4.40 0.016% * 0.0779% (0.39 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 109 - HA ASN 119 17.31 +/- 3.39 0.120% * 0.0100% (0.05 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA ASP- 82 22.84 +/- 5.81 0.051% * 0.0228% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB VAL 13 - HA GLU- 107 28.86 +/- 7.06 0.030% * 0.0390% (0.20 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA GLU- 56 19.13 +/- 4.17 0.122% * 0.0095% (0.05 1.0 1.00 0.02 0.02) = 0.000% T HB2 GLU- 10 - HA GLU- 56 26.36 +/- 6.11 0.031% * 0.0368% (0.02 1.0 10.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA ASN 76 18.82 +/- 6.32 0.236% * 0.0046% (0.02 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 116 - HA GLU- 107 19.53 +/- 4.27 0.108% * 0.0098% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA GLU- 10 27.97 +/- 7.24 0.043% * 0.0238% (0.12 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA GLU- 18 23.44 +/- 3.00 0.032% * 0.0278% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 55 - HA ASN 76 19.45 +/- 5.81 0.135% * 0.0051% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 55 - HA ASN 119 20.99 +/- 6.12 0.095% * 0.0073% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 109 - HA GLU- 56 23.12 +/- 4.96 0.041% * 0.0147% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 116 - HA ASN 76 14.38 +/- 4.16 0.334% * 0.0018% (0.01 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA ASN 119 21.95 +/- 4.77 0.080% * 0.0065% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB VAL 13 - HA GLU- 56 26.46 +/- 5.68 0.026% * 0.0146% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA ASN 76 17.66 +/- 5.74 0.142% * 0.0014% (0.01 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA ASN 119 19.28 +/- 3.48 0.074% * 0.0020% (0.01 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA GLU- 56 22.83 +/- 4.52 0.045% * 0.0029% (0.01 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 1053 (1.40, 4.21, 56.79 ppm): 96 chemical-shift based assignments, quality = 0.398, support = 0.857, residual support = 0.38: HG LEU 67 - HA LYS+ 108 15.78 +/- 6.11 3.712% * 33.2369% (0.45 1.31 0.50) = 41.240% kept HG13 ILE 100 - HA LYS+ 108 16.50 +/- 5.86 3.567% * 21.3692% (0.46 0.83 0.38) = 25.481% kept QB ALA 93 - HA GLU- 18 6.14 +/- 2.34 6.651% * 4.3479% (0.20 0.38 0.14) = 9.666% kept QB ALA 91 - HA GLU- 12 11.21 +/- 5.27 3.990% * 4.7477% (0.22 0.39 0.02) = 6.332% kept QB ALA 93 - HA GLU- 12 10.26 +/- 4.19 2.546% * 6.1879% (0.77 0.15 0.02) = 5.265% kept HG13 ILE 100 - HA GLU- 107 16.75 +/- 5.16 2.471% * 4.3270% (0.13 0.60 0.02) = 3.574% kept QB ALA 93 - HA ASP- 82 12.63 +/- 5.32 3.661% * 2.0125% (0.17 0.22 0.02) = 2.463% kept HG13 ILE 68 - HA LYS+ 108 16.59 +/- 6.87 1.187% * 3.1706% (0.27 0.21 0.02) = 1.258% kept HG LEU 67 - HA GLU- 107 17.49 +/- 6.31 0.614% * 3.5828% (0.13 0.50 0.02) = 0.736% kept QB ALA 91 - HA GLU- 18 8.51 +/- 2.85 3.813% * 0.4982% (0.06 0.15 0.02) = 0.635% kept QG2 THR 39 - HA GLU- 18 8.75 +/- 4.12 4.544% * 0.3839% (0.08 0.09 10.43) = 0.583% kept QB ALA 37 - HA GLU- 10 13.19 +/- 4.61 1.745% * 0.4301% (0.39 0.02 0.02) = 0.251% kept HG LEU 67 - HA GLU- 10 21.01 +/- 5.19 1.340% * 0.5081% (0.46 0.02 0.02) = 0.228% kept HG13 ILE 68 - HA ASN 76 10.66 +/- 2.42 2.638% * 0.2003% (0.02 0.23 0.02) = 0.177% kept HD3 LYS+ 20 - HA GLU- 18 9.40 +/- 1.58 2.187% * 0.2215% (0.20 0.02 0.02) = 0.162% kept QB ALA 93 - HA GLU- 10 10.73 +/- 3.23 0.811% * 0.5184% (0.47 0.02 0.02) = 0.140% kept HD3 LYS+ 20 - HA LYS+ 108 19.19 +/- 6.87 0.666% * 0.5062% (0.45 0.02 0.02) = 0.113% kept HG LEU 67 - HA GLU- 12 20.85 +/- 5.96 0.389% * 0.8366% (0.75 0.02 0.02) = 0.109% kept HG LEU 67 - HA ASN 76 8.87 +/- 2.42 1.038% * 0.2877% (0.03 0.19 0.02) = 0.100% HG13 ILE 68 - HA GLU- 107 17.81 +/- 7.47 0.680% * 0.4133% (0.08 0.10 0.02) = 0.094% QB ALA 37 - HA GLU- 12 14.08 +/- 3.78 0.391% * 0.7081% (0.64 0.02 0.02) = 0.093% QB ALA 37 - HA ASP- 82 14.92 +/- 4.56 1.574% * 0.1544% (0.14 0.02 0.02) = 0.081% QB ALA 91 - HA GLU- 10 11.46 +/- 4.38 1.581% * 0.1494% (0.13 0.02 0.02) = 0.079% QG2 THR 38 - HA GLU- 18 7.16 +/- 3.17 4.040% * 0.0521% (0.05 0.02 0.02) = 0.070% HG2 LYS+ 78 - HA ASP- 82 6.14 +/- 1.64 4.446% * 0.0429% (0.04 0.02 8.29) = 0.064% HG13 ILE 100 - HA ASP- 82 21.00 +/- 5.50 0.247% * 0.7273% (0.17 0.08 0.02) = 0.060% HD3 LYS+ 20 - HA ASP- 82 16.69 +/- 6.01 0.903% * 0.1824% (0.16 0.02 0.02) = 0.055% HD3 LYS+ 44 - HA GLU- 18 13.06 +/- 3.06 0.374% * 0.4093% (0.08 0.09 0.02) = 0.051% QB ALA 93 - HA ASN 119 14.61 +/- 7.60 3.617% * 0.0414% (0.04 0.02 0.02) = 0.050% QB ALA 93 - HA LYS+ 108 19.96 +/- 4.62 0.256% * 0.5164% (0.46 0.02 0.02) = 0.044% QB ALA 37 - HA GLU- 18 9.68 +/- 2.36 0.683% * 0.1875% (0.17 0.02 0.02) = 0.043% HD3 LYS+ 20 - HA GLU- 12 17.55 +/- 2.77 0.139% * 0.8366% (0.75 0.02 0.02) = 0.039% HG LEU 67 - HA GLU- 18 15.62 +/- 4.07 0.522% * 0.2215% (0.20 0.02 0.02) = 0.039% HG LEU 67 - HA ASP- 82 12.20 +/- 2.68 0.573% * 0.1824% (0.16 0.02 0.02) = 0.035% QG2 THR 38 - HA GLU- 10 13.02 +/- 3.98 0.846% * 0.1196% (0.11 0.02 0.02) = 0.034% HG LEU 67 - HA ASN 119 11.34 +/- 3.98 2.348% * 0.0406% (0.04 0.02 0.02) = 0.032% HD3 LYS+ 20 - HA GLU- 10 17.73 +/- 3.31 0.178% * 0.5081% (0.46 0.02 0.02) = 0.030% HD3 LYS+ 113 - HA LYS+ 108 12.40 +/- 3.92 1.000% * 0.0826% (0.07 0.02 0.02) = 0.028% QG2 THR 39 - HA ASP- 82 11.33 +/- 4.87 1.115% * 0.0724% (0.06 0.02 0.02) = 0.027% HD3 LYS+ 20 - HA GLU- 107 20.43 +/- 6.91 0.542% * 0.1425% (0.13 0.02 0.02) = 0.026% QG2 THR 38 - HA GLU- 12 13.67 +/- 2.99 0.383% * 0.1969% (0.18 0.02 0.02) = 0.025% HG13 ILE 68 - HA GLU- 10 23.32 +/- 6.61 0.231% * 0.3041% (0.27 0.02 0.02) = 0.024% QG2 THR 39 - HA GLU- 10 14.27 +/- 3.43 0.347% * 0.2016% (0.18 0.02 0.02) = 0.023% HD3 LYS+ 113 - HA GLU- 12 23.79 +/- 9.23 0.452% * 0.1365% (0.12 0.02 0.02) = 0.021% QG2 THR 39 - HA GLU- 12 15.18 +/- 2.58 0.166% * 0.3319% (0.30 0.02 0.02) = 0.018% QG2 THR 39 - HA ASN 119 13.31 +/- 5.86 3.097% * 0.0161% (0.01 0.02 0.72) = 0.017% HD3 LYS+ 44 - HA ASN 76 15.52 +/- 5.55 4.244% * 0.0117% (0.01 0.02 0.02) = 0.017% HG13 ILE 68 - HA GLU- 12 23.63 +/- 6.93 0.094% * 0.5007% (0.45 0.02 0.02) = 0.016% HD3 LYS+ 44 - HA GLU- 10 20.02 +/- 6.38 0.223% * 0.2016% (0.18 0.02 0.02) = 0.015% HD3 LYS+ 113 - HA GLU- 10 24.53 +/- 8.48 0.514% * 0.0829% (0.07 0.02 0.02) = 0.014% HG13 ILE 68 - HA GLU- 18 18.33 +/- 6.28 0.296% * 0.1325% (0.12 0.02 0.02) = 0.013% HG13 ILE 68 - HA ASP- 82 14.36 +/- 3.33 0.337% * 0.1092% (0.10 0.02 0.02) = 0.012% HG13 ILE 100 - HA GLU- 12 26.98 +/- 3.62 0.042% * 0.8535% (0.77 0.02 0.02) = 0.012% HG13 ILE 68 - HA ASN 119 13.24 +/- 3.58 1.351% * 0.0243% (0.02 0.02 0.02) = 0.011% QB ALA 37 - HA ASN 119 15.72 +/- 6.11 0.942% * 0.0344% (0.03 0.02 0.02) = 0.011% HD3 LYS+ 44 - HA GLU- 12 20.60 +/- 3.78 0.097% * 0.3319% (0.30 0.02 0.02) = 0.011% QB ALA 37 - HA LYS+ 108 21.78 +/- 4.12 0.073% * 0.4285% (0.38 0.02 0.02) = 0.010% QB ALA 91 - HA ASP- 82 12.83 +/- 4.25 0.550% * 0.0536% (0.05 0.02 0.02) = 0.010% HG13 ILE 100 - HA GLU- 18 18.58 +/- 1.89 0.118% * 0.2259% (0.20 0.02 0.02) = 0.009% QG2 THR 39 - HA LYS+ 108 18.60 +/- 4.50 0.127% * 0.2008% (0.18 0.02 0.02) = 0.009% QB ALA 91 - HA LYS+ 108 20.48 +/- 4.99 0.143% * 0.1488% (0.13 0.02 0.02) = 0.007% HD3 LYS+ 44 - HA LYS+ 108 20.03 +/- 5.33 0.099% * 0.2008% (0.18 0.02 0.02) = 0.007% HG13 ILE 100 - HA GLU- 10 26.91 +/- 4.14 0.038% * 0.5184% (0.47 0.02 0.02) = 0.007% HG2 LYS+ 78 - HA GLU- 12 20.84 +/- 6.29 0.083% * 0.1969% (0.18 0.02 0.02) = 0.005% QB ALA 93 - HA ASN 76 13.11 +/- 4.48 0.543% * 0.0301% (0.03 0.02 0.02) = 0.005% HD3 LYS+ 113 - HA GLU- 107 14.80 +/- 4.07 0.655% * 0.0232% (0.02 0.02 0.02) = 0.005% HG2 LYS+ 78 - HA ASN 76 8.13 +/- 1.44 2.186% * 0.0069% (0.01 0.02 0.02) = 0.005% QG2 THR 38 - HA LYS+ 108 18.96 +/- 4.66 0.127% * 0.1191% (0.11 0.02 0.02) = 0.005% QB ALA 93 - HA GLU- 107 21.42 +/- 4.79 0.103% * 0.1454% (0.13 0.02 0.02) = 0.005% QG2 THR 38 - HA ASP- 82 13.41 +/- 4.22 0.341% * 0.0429% (0.04 0.02 0.02) = 0.005% HD3 LYS+ 44 - HA ASP- 82 17.52 +/- 4.06 0.188% * 0.0724% (0.06 0.02 0.02) = 0.005% HG2 LYS+ 78 - HA LYS+ 108 20.97 +/- 5.61 0.103% * 0.1191% (0.11 0.02 0.02) = 0.004% HG13 ILE 100 - HA ASN 76 18.29 +/- 6.14 0.378% * 0.0301% (0.03 0.02 0.02) = 0.004% HG2 LYS+ 78 - HA GLU- 10 20.82 +/- 5.89 0.091% * 0.1196% (0.11 0.02 0.02) = 0.004% HG2 LYS+ 78 - HA GLU- 18 16.69 +/- 4.57 0.192% * 0.0521% (0.05 0.02 0.02) = 0.003% HD3 LYS+ 113 - HA ASP- 82 20.49 +/- 5.04 0.309% * 0.0297% (0.03 0.02 0.02) = 0.003% QB ALA 91 - HA ASN 76 13.15 +/- 5.09 1.060% * 0.0087% (0.01 0.02 0.02) = 0.003% HD3 LYS+ 44 - HA ASN 119 16.96 +/- 6.38 0.545% * 0.0161% (0.01 0.02 0.02) = 0.003% QG2 THR 39 - HA ASN 76 11.44 +/- 3.76 0.749% * 0.0117% (0.01 0.02 0.02) = 0.003% HD3 LYS+ 20 - HA ASN 76 15.91 +/- 4.58 0.291% * 0.0295% (0.03 0.02 0.02) = 0.003% HG13 ILE 100 - HA ASN 119 21.36 +/- 5.47 0.202% * 0.0414% (0.04 0.02 0.02) = 0.003% QB ALA 37 - HA ASN 76 15.02 +/- 3.97 0.319% * 0.0250% (0.02 0.02 0.02) = 0.003% HD3 LYS+ 20 - HA ASN 119 18.17 +/- 4.31 0.193% * 0.0406% (0.04 0.02 0.02) = 0.003% QG2 THR 38 - HA ASN 119 14.27 +/- 5.39 0.743% * 0.0096% (0.01 0.02 0.02) = 0.002% QB ALA 91 - HA ASN 119 14.94 +/- 6.92 0.585% * 0.0119% (0.01 0.02 0.02) = 0.002% QB ALA 37 - HA GLU- 107 23.51 +/- 3.69 0.051% * 0.1206% (0.11 0.02 0.02) = 0.002% HD3 LYS+ 113 - HA GLU- 18 20.27 +/- 4.65 0.171% * 0.0361% (0.03 0.02 0.02) = 0.002% HD3 LYS+ 44 - HA GLU- 107 21.76 +/- 5.69 0.099% * 0.0565% (0.05 0.02 0.02) = 0.002% HG2 LYS+ 78 - HA ASN 119 14.09 +/- 4.52 0.520% * 0.0096% (0.01 0.02 0.02) = 0.002% QG2 THR 39 - HA GLU- 107 20.48 +/- 4.48 0.073% * 0.0565% (0.05 0.02 0.02) = 0.001% HG2 LYS+ 78 - HA GLU- 107 22.45 +/- 6.56 0.103% * 0.0335% (0.03 0.02 0.02) = 0.001% QB ALA 91 - HA GLU- 107 22.20 +/- 5.10 0.078% * 0.0419% (0.04 0.02 0.02) = 0.001% QG2 THR 38 - HA GLU- 107 20.70 +/- 4.50 0.090% * 0.0335% (0.03 0.02 0.02) = 0.001% HD3 LYS+ 113 - HA ASN 76 15.77 +/- 4.79 0.561% * 0.0048% (0.00 0.02 0.02) = 0.001% HD3 LYS+ 113 - HA ASN 119 13.55 +/- 2.15 0.357% * 0.0066% (0.01 0.02 0.02) = 0.001% QG2 THR 38 - HA ASN 76 13.50 +/- 2.95 0.319% * 0.0069% (0.01 0.02 0.02) = 0.001% Distance limit 3.99 A violated in 0 structures by 0.21 A, kept. Peak 1054 (0.89, 4.23, 56.68 ppm): 81 chemical-shift based assignments, quality = 0.331, support = 0.42, residual support = 0.713: QD1 LEU 67 - HA LYS+ 108 12.79 +/- 4.84 3.941% * 13.4298% (0.44 0.39 0.50) = 29.166% kept QG2 ILE 100 - HA LYS+ 108 13.20 +/- 4.57 3.900% * 7.6769% (0.16 0.61 0.38) = 16.500% kept QG2 VAL 40 - HA GLU- 18 9.98 +/- 2.80 1.575% * 17.9073% (0.51 0.45 0.02) = 15.541% kept QD1 LEU 67 - HA GLU- 75 5.47 +/- 1.39 5.630% * 2.8562% (0.04 0.89 5.61) = 8.861% kept QG1 VAL 47 - HA GLU- 18 10.79 +/- 2.29 0.633% * 18.5281% (0.47 0.51 0.02) = 6.462% kept QG2 VAL 40 - HA ASN 76 12.79 +/- 3.85 2.378% * 4.0627% (0.17 0.31 0.02) = 5.325% kept HG3 LYS+ 117 - HA GLU- 12 19.79 +/-11.48 3.018% * 1.6469% (0.25 0.08 0.02) = 2.739% kept QD1 LEU 67 - HA GLU- 18 13.26 +/- 3.38 0.528% * 5.0649% (0.42 0.15 0.02) = 1.473% kept QD1 LEU 67 - HA GLU- 107 14.11 +/- 5.15 1.624% * 1.5190% (0.23 0.09 0.02) = 1.359% kept QG2 VAL 125 - HA LYS+ 108 15.26 +/- 5.27 1.860% * 0.8404% (0.54 0.02 0.02) = 0.861% kept QD1 LEU 67 - HA GLU- 10 17.62 +/- 4.34 2.167% * 0.7042% (0.45 0.02 0.02) = 0.841% kept QG1 VAL 80 - HA GLU- 18 12.36 +/- 4.15 1.465% * 0.9558% (0.61 0.02 0.02) = 0.772% kept HG3 LYS+ 117 - HA GLU- 18 17.85 +/- 7.97 2.152% * 0.5797% (0.37 0.02 0.02) = 0.688% kept QD1 LEU 67 - HA ASN 119 9.23 +/- 2.93 4.153% * 0.2643% (0.17 0.02 0.02) = 0.605% kept QG2 VAL 87 - HA GLU- 18 12.04 +/- 3.90 1.299% * 0.7983% (0.51 0.02 0.02) = 0.572% kept QG2 VAL 87 - HA GLU- 10 15.10 +/- 6.08 1.030% * 0.8563% (0.55 0.02 0.02) = 0.486% kept QG1 VAL 80 - HA ASN 76 9.31 +/- 2.48 2.677% * 0.3131% (0.20 0.02 0.02) = 0.462% kept QD1 LEU 90 - HA GLU- 10 13.02 +/- 4.59 3.630% * 0.2282% (0.15 0.02 0.02) = 0.457% kept QD1 LEU 90 - HA GLU- 18 9.76 +/- 3.19 3.458% * 0.2128% (0.14 0.02 0.02) = 0.405% kept QD1 LEU 67 - HA ASN 76 7.03 +/- 1.38 3.051% * 0.2150% (0.14 0.02 0.02) = 0.362% kept QG2 VAL 87 - HA GLU- 12 15.35 +/- 5.89 1.041% * 0.5433% (0.35 0.02 0.02) = 0.312% kept QG2 ILE 100 - HA ASN 76 15.01 +/- 5.42 0.707% * 0.7703% (0.05 0.20 0.02) = 0.300% kept HG3 LYS+ 117 - HA ASN 119 7.75 +/- 1.21 2.227% * 0.2334% (0.15 0.02 0.02) = 0.286% kept QG1 VAL 80 - HA ASN 119 12.07 +/- 4.12 1.314% * 0.3848% (0.25 0.02 0.02) = 0.279% kept QG1 VAL 80 - HA GLU- 12 17.23 +/- 4.45 0.755% * 0.6505% (0.42 0.02 0.02) = 0.271% kept QG1 VAL 80 - HA GLU- 75 9.25 +/- 1.94 1.058% * 0.4252% (0.06 0.09 0.02) = 0.248% kept QG2 VAL 125 - HA ASN 76 11.40 +/- 2.88 1.603% * 0.2615% (0.17 0.02 0.02) = 0.231% kept QG2 VAL 125 - HA GLU- 107 16.21 +/- 5.86 0.878% * 0.4275% (0.27 0.02 0.02) = 0.207% kept QG2 VAL 40 - HA GLU- 64 12.41 +/- 4.34 3.986% * 0.0916% (0.06 0.02 0.02) = 0.201% kept QG1 VAL 47 - HA LYS+ 108 15.17 +/- 3.96 0.429% * 0.7690% (0.49 0.02 0.02) = 0.182% kept HG3 LYS+ 117 - HA GLU- 10 21.20 +/-10.08 0.494% * 0.6218% (0.40 0.02 0.02) = 0.169% kept QG2 VAL 125 - HA ASN 119 12.10 +/- 3.49 0.946% * 0.3214% (0.21 0.02 0.02) = 0.167% kept QD1 LEU 90 - HA ASN 76 11.60 +/- 5.39 4.303% * 0.0697% (0.04 0.02 0.02) = 0.165% kept QG1 VAL 80 - HA GLU- 10 17.29 +/- 4.15 0.282% * 1.0252% (0.66 0.02 0.02) = 0.159% kept QG2 VAL 87 - HA ASN 119 16.05 +/- 5.34 0.874% * 0.3214% (0.21 0.02 0.02) = 0.155% kept QG2 ILE 100 - HA GLU- 107 13.24 +/- 3.94 2.021% * 0.1276% (0.08 0.02 0.02) = 0.142% kept QG1 VAL 47 - HA ASN 76 13.33 +/- 3.72 1.072% * 0.2392% (0.15 0.02 0.02) = 0.141% kept QG1 VAL 80 - HA LYS+ 108 17.51 +/- 4.17 0.254% * 1.0062% (0.64 0.02 0.02) = 0.141% kept QG2 VAL 40 - HA GLU- 10 16.18 +/- 3.99 0.296% * 0.8563% (0.55 0.02 0.02) = 0.140% kept QG2 VAL 125 - HA GLU- 10 22.50 +/- 6.89 0.283% * 0.8563% (0.55 0.02 0.02) = 0.133% kept QD1 LEU 67 - HA GLU- 12 17.63 +/- 4.83 0.519% * 0.4468% (0.29 0.02 0.02) = 0.128% kept QG1 VAL 80 - HA GLU- 107 18.76 +/- 5.24 0.449% * 0.5118% (0.33 0.02 0.02) = 0.127% kept QG1 VAL 47 - HA ASN 119 14.92 +/- 3.99 0.676% * 0.2941% (0.19 0.02 0.02) = 0.110% kept HG3 LYS+ 117 - HA LYS+ 108 19.30 +/- 4.70 0.299% * 0.6103% (0.39 0.02 0.02) = 0.100% kept QG1 VAL 80 - HA GLU- 64 12.89 +/- 4.77 1.601% * 0.1096% (0.07 0.02 0.02) = 0.097% QG1 VAL 47 - HA GLU- 10 16.98 +/- 4.61 0.223% * 0.7835% (0.50 0.02 0.02) = 0.096% QG2 VAL 40 - HA ASN 119 14.35 +/- 5.30 0.499% * 0.3214% (0.21 0.02 0.02) = 0.088% QD1 LEU 90 - HA GLU- 12 13.44 +/- 4.69 1.069% * 0.1448% (0.09 0.02 0.02) = 0.085% QD1 LEU 90 - HA LYS+ 108 19.29 +/- 6.75 0.643% * 0.2240% (0.14 0.02 0.02) = 0.079% QG2 VAL 40 - HA LYS+ 108 18.55 +/- 4.19 0.171% * 0.8404% (0.54 0.02 0.02) = 0.079% QG1 VAL 47 - HA GLU- 107 16.47 +/- 4.20 0.342% * 0.3911% (0.25 0.02 0.02) = 0.074% QG2 VAL 125 - HA GLU- 12 22.47 +/- 6.97 0.215% * 0.5433% (0.35 0.02 0.02) = 0.065% QG2 VAL 125 - HA GLU- 18 20.34 +/- 4.26 0.139% * 0.7983% (0.51 0.02 0.02) = 0.061% QD1 LEU 90 - HA GLU- 75 11.26 +/- 6.49 5.277% * 0.0209% (0.01 0.02 8.33) = 0.061% QG2 VAL 40 - HA GLU- 12 16.94 +/- 2.70 0.191% * 0.5433% (0.35 0.02 0.02) = 0.057% QG1 VAL 47 - HA GLU- 64 10.58 +/- 2.96 1.154% * 0.0838% (0.05 0.02 0.02) = 0.053% QG2 VAL 125 - HA GLU- 75 11.31 +/- 2.61 1.212% * 0.0785% (0.05 0.02 0.02) = 0.052% QD1 LEU 67 - HA GLU- 64 9.49 +/- 1.51 1.191% * 0.0753% (0.05 0.02 0.02) = 0.049% QD1 LEU 90 - HA ASN 119 14.63 +/- 6.03 1.005% * 0.0857% (0.05 0.02 0.02) = 0.047% QG2 VAL 87 - HA LYS+ 108 20.95 +/- 4.58 0.101% * 0.8404% (0.54 0.02 0.02) = 0.047% QG2 VAL 87 - HA ASN 76 13.39 +/- 2.65 0.316% * 0.2615% (0.17 0.02 0.02) = 0.046% HG3 LYS+ 117 - HA ASN 76 14.84 +/- 3.76 0.432% * 0.1899% (0.12 0.02 0.02) = 0.045% QG1 VAL 47 - HA GLU- 12 17.15 +/- 3.26 0.163% * 0.4971% (0.32 0.02 0.02) = 0.045% QG2 VAL 40 - HA GLU- 107 20.10 +/- 4.26 0.145% * 0.4275% (0.27 0.02 0.02) = 0.034% QG2 VAL 40 - HA GLU- 75 12.31 +/- 3.49 0.718% * 0.0785% (0.05 0.02 0.02) = 0.031% QG1 VAL 47 - HA GLU- 75 12.51 +/- 2.88 0.763% * 0.0718% (0.05 0.02 0.02) = 0.030% HG3 LYS+ 117 - HA GLU- 107 21.31 +/- 5.07 0.171% * 0.3104% (0.20 0.02 0.02) = 0.029% QG2 ILE 100 - HA GLU- 18 15.71 +/- 1.87 0.217% * 0.2383% (0.15 0.02 0.02) = 0.029% QG2 VAL 87 - HA GLU- 64 17.50 +/- 4.92 0.471% * 0.0916% (0.06 0.02 0.02) = 0.024% HG3 LYS+ 117 - HA GLU- 64 17.23 +/- 5.31 0.642% * 0.0665% (0.04 0.02 0.02) = 0.024% QG2 VAL 87 - HA GLU- 107 22.72 +/- 4.88 0.086% * 0.4275% (0.27 0.02 0.02) = 0.020% QG2 VAL 87 - HA GLU- 75 13.01 +/- 3.59 0.445% * 0.0785% (0.05 0.02 0.02) = 0.019% HG3 LYS+ 117 - HA GLU- 75 13.81 +/- 2.52 0.517% * 0.0570% (0.04 0.02 0.02) = 0.016% QD1 LEU 90 - HA GLU- 107 20.99 +/- 6.71 0.218% * 0.1139% (0.07 0.02 0.02) = 0.014% QG2 ILE 100 - HA ASN 119 17.63 +/- 4.49 0.249% * 0.0959% (0.06 0.02 0.02) = 0.013% QG2 ILE 100 - HA GLU- 64 11.21 +/- 4.08 0.842% * 0.0273% (0.02 0.02 0.02) = 0.013% QG2 VAL 125 - HA GLU- 64 16.39 +/- 4.16 0.241% * 0.0916% (0.06 0.02 0.02) = 0.012% QG2 ILE 100 - HA GLU- 75 14.29 +/- 4.46 0.893% * 0.0234% (0.01 0.02 0.02) = 0.012% QG2 ILE 100 - HA GLU- 10 22.62 +/- 3.55 0.074% * 0.2556% (0.16 0.02 0.02) = 0.010% QG2 ILE 100 - HA GLU- 12 22.75 +/- 3.06 0.078% * 0.1622% (0.10 0.02 0.02) = 0.007% QD1 LEU 90 - HA GLU- 64 16.91 +/- 5.61 0.353% * 0.0244% (0.02 0.02 0.02) = 0.005% Distance limit 4.25 A violated in 0 structures by 0.03 A, kept. Too many assignments. Peak unassigned. Peak 1056 (8.09, 3.94, 56.35 ppm): 6 chemical-shift based assignments, quality = 0.825, support = 2.63, residual support = 13.0: HN VAL 122 - HA LEU 74 4.32 +/- 1.94 49.663% * 51.7077% (0.88 2.56 13.32) = 55.797% kept HN CYS 121 - HA LEU 74 4.89 +/- 1.84 42.621% * 47.6967% (0.76 2.72 12.53) = 44.170% kept HN LYS+ 110 - HA LEU 74 14.05 +/- 4.91 3.373% * 0.3506% (0.76 0.02 0.02) = 0.026% HN MET 118 - HA LEU 74 11.65 +/- 1.53 1.735% * 0.0767% (0.17 0.02 0.02) = 0.003% HN SER 88 - HA LEU 74 16.05 +/- 3.74 1.004% * 0.1092% (0.24 0.02 0.02) = 0.002% HN GLY 26 - HA LEU 74 18.90 +/- 5.91 1.605% * 0.0593% (0.13 0.02 0.02) = 0.002% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 1087 (3.94, 3.94, 56.31 ppm): 1 diagonal assignment: HA LEU 74 - HA LEU 74 (0.95) kept Peak 1088 (3.71, 4.36, 56.50 ppm): 8 chemical-shift based assignments, quality = 0.533, support = 3.16, residual support = 59.8: O HB2 TRP 51 - HA TRP 51 2.61 +/- 0.26 38.098% * 75.6128% (0.65 10.0 3.99 88.34) = 67.369% kept O HD2 PRO 52 - HA TRP 51 2.24 +/- 0.30 58.200% * 23.9711% (0.28 10.0 1.47 0.86) = 32.627% kept HB2 TRP 51 - HA LYS+ 60 11.36 +/- 2.34 0.985% * 0.0682% (0.59 1.0 0.02 0.02) = 0.002% HD2 PRO 52 - HA LYS+ 60 11.72 +/- 2.61 1.604% * 0.0295% (0.26 1.0 0.02 0.02) = 0.001% HB3 SER 69 - HA TRP 51 19.31 +/- 5.21 0.306% * 0.0870% (0.75 1.0 0.02 0.02) = 0.001% HA LYS+ 81 - HA LYS+ 60 20.21 +/- 6.77 0.314% * 0.0726% (0.63 1.0 0.02 0.02) = 0.001% HB3 SER 69 - HA LYS+ 60 18.24 +/- 5.62 0.290% * 0.0784% (0.68 1.0 0.02 0.02) = 0.001% HA LYS+ 81 - HA TRP 51 19.41 +/- 5.68 0.203% * 0.0805% (0.70 1.0 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 1090 (3.28, 4.35, 56.42 ppm): 4 chemical-shift based assignments, quality = 0.499, support = 0.214, residual support = 2.35: HD3 ARG+ 53 - HA TRP 51 7.75 +/- 2.07 41.930% * 79.5199% (0.50 0.24 2.61) = 89.335% kept HE3 LYS+ 63 - HA LYS+ 60 10.00 +/- 2.69 27.020% * 6.8864% (0.51 0.02 0.25) = 4.985% kept HD3 ARG+ 53 - HA LYS+ 60 13.82 +/- 3.86 18.952% * 6.9325% (0.51 0.02 0.02) = 3.520% kept HE3 LYS+ 63 - HA TRP 51 14.16 +/- 3.03 12.098% * 6.6612% (0.49 0.02 0.02) = 2.159% kept Distance limit 4.28 A violated in 14 structures by 2.37 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. Peak 1091 (2.88, 4.24, 56.44 ppm): 24 chemical-shift based assignments, quality = 0.521, support = 0.215, residual support = 0.0207: HA1 GLY 58 - HA ASN 76 16.26 +/- 6.45 9.265% * 67.5470% (0.56 0.25 0.02) = 83.926% kept HA1 GLY 58 - HA ASN 119 18.81 +/- 5.35 3.721% * 5.0817% (0.54 0.02 0.02) = 2.536% kept HA1 GLY 58 - HA GLU- 18 17.82 +/- 2.60 3.038% * 6.0726% (0.64 0.02 0.02) = 2.474% kept HE3 LYS+ 81 - HA ASN 76 13.73 +/- 2.35 7.684% * 1.6455% (0.17 0.02 0.02) = 1.696% kept HE3 LYS+ 81 - HA GLU- 18 18.05 +/- 6.33 5.341% * 1.8698% (0.20 0.02 0.02) = 1.339% kept HE3 LYS+ 81 - HA ASN 119 17.50 +/- 4.94 6.015% * 1.5647% (0.17 0.02 0.02) = 1.262% kept HB3 ASN 57 - HA ASN 119 20.13 +/- 6.75 4.254% * 1.9541% (0.21 0.02 0.02) = 1.115% kept HA1 GLY 58 - HA GLU- 109 19.04 +/- 4.54 3.314% * 2.1969% (0.23 0.02 0.02) = 0.976% kept HB3 ASN 57 - HA ASN 76 18.47 +/- 6.39 3.325% * 2.0550% (0.22 0.02 0.02) = 0.916% kept HB3 ASN 57 - HA GLU- 18 20.11 +/- 2.86 2.160% * 2.3351% (0.25 0.02 0.02) = 0.676% kept HA1 GLY 58 - HA LYS+ 108 18.88 +/- 3.96 3.038% * 1.0612% (0.11 0.02 0.02) = 0.432% kept HE3 LYS+ 81 - HA GLU- 109 23.76 +/- 7.70 4.663% * 0.6764% (0.07 0.02 0.02) = 0.423% kept HA1 GLY 58 - HA GLU- 107 19.84 +/- 4.17 2.849% * 1.0038% (0.11 0.02 0.02) = 0.384% kept HB3 ASN 57 - HA GLU- 109 21.75 +/- 5.41 2.752% * 0.8448% (0.09 0.02 0.02) = 0.312% kept HE3 LYS+ 81 - HA ARG+ 84 10.65 +/- 1.95 14.514% * 0.1414% (0.01 0.02 0.27) = 0.275% kept HA1 GLY 58 - HA ARG+ 84 17.20 +/- 4.42 4.350% * 0.4593% (0.05 0.02 0.02) = 0.268% kept HA1 GLY 58 - HA GLU- 10 24.11 +/- 4.92 1.331% * 1.1133% (0.12 0.02 0.02) = 0.199% kept HE3 LYS+ 81 - HA GLU- 10 22.39 +/- 7.04 3.376% * 0.3428% (0.04 0.02 0.02) = 0.155% kept HB3 ASN 57 - HA GLU- 107 22.63 +/- 5.73 2.485% * 0.3860% (0.04 0.02 0.02) = 0.129% kept HE3 LYS+ 81 - HA LYS+ 108 24.21 +/- 6.76 2.783% * 0.3268% (0.03 0.02 0.02) = 0.122% kept HB3 ASN 57 - HA LYS+ 108 21.69 +/- 4.89 2.171% * 0.4081% (0.04 0.02 0.02) = 0.119% kept HE3 LYS+ 81 - HA GLU- 107 25.66 +/- 7.62 2.731% * 0.3091% (0.03 0.02 0.02) = 0.113% kept HB3 ASN 57 - HA ARG+ 84 18.28 +/- 4.90 3.688% * 0.1766% (0.02 0.02 0.02) = 0.087% HB3 ASN 57 - HA GLU- 10 25.64 +/- 5.67 1.154% * 0.4281% (0.05 0.02 0.02) = 0.066% Distance limit 4.55 A violated in 18 structures by 3.57 A, eliminated. Peak unassigned. Peak 1092 (2.48, 4.25, 56.44 ppm): 56 chemical-shift based assignments, quality = 0.557, support = 0.716, residual support = 0.2: HG2 PRO 112 - HA ASN 76 10.67 +/- 5.81 7.720% * 24.0811% (0.42 1.06 0.40) = 44.291% kept HB VAL 40 - HA ASN 76 14.98 +/- 4.79 3.448% * 28.8423% (0.76 0.69 0.02) = 23.691% kept HA1 GLY 58 - HA ASN 76 16.26 +/- 6.45 5.387% * 11.3665% (0.83 0.25 0.02) = 14.587% kept HB3 PRO 35 - HA GLU- 18 9.38 +/- 2.22 3.324% * 7.1609% (0.31 0.43 0.02) = 5.671% kept HB VAL 40 - HA GLU- 18 12.23 +/- 3.41 1.313% * 11.5747% (0.55 0.39 0.02) = 3.620% kept HG3 MET 118 - HA ASN 119 5.32 +/- 0.96 12.725% * 0.6875% (0.63 0.02 0.49) = 2.084% kept HG3 PRO 35 - HA GLU- 18 9.04 +/- 2.43 5.881% * 0.5083% (0.47 0.02 0.02) = 0.712% kept HB VAL 40 - HA ARG+ 84 12.34 +/- 4.60 1.902% * 1.3824% (0.09 0.27 0.02) = 0.627% kept HG3 GLU- 45 - HA GLU- 18 14.45 +/- 3.90 5.393% * 0.4189% (0.39 0.02 0.02) = 0.538% kept HB VAL 40 - HA ASN 119 16.89 +/- 6.21 2.802% * 0.8015% (0.74 0.02 0.02) = 0.535% kept HG3 MET 118 - HA ASN 76 14.18 +/- 4.03 2.899% * 0.7131% (0.66 0.02 0.02) = 0.492% kept HG2 PRO 112 - HA ARG+ 84 14.41 +/- 3.61 1.228% * 1.6497% (0.05 0.59 0.02) = 0.483% kept HG3 PRO 35 - HA ARG+ 84 15.25 +/- 4.46 1.831% * 0.8820% (0.08 0.20 0.02) = 0.385% kept HG2 PRO 112 - HA ASN 119 10.63 +/- 2.49 3.109% * 0.4376% (0.40 0.02 0.02) = 0.324% kept HG2 PRO 112 - HA GLU- 18 16.88 +/- 4.67 3.568% * 0.3235% (0.30 0.02 0.02) = 0.275% kept HG3 GLU- 45 - HA ASN 119 17.58 +/- 5.84 1.375% * 0.5667% (0.52 0.02 0.02) = 0.186% kept HG3 GLU- 45 - HA GLU- 109 18.70 +/- 6.67 5.189% * 0.1454% (0.13 0.02 0.02) = 0.180% kept HG3 PRO 35 - HA ASN 119 17.69 +/- 6.81 0.995% * 0.6875% (0.63 0.02 0.02) = 0.163% kept HG3 PRO 35 - HA ASN 76 17.98 +/- 3.78 0.646% * 0.7131% (0.66 0.02 0.02) = 0.110% kept HG3 MET 118 - HA GLU- 18 18.32 +/- 6.84 0.840% * 0.5083% (0.47 0.02 0.02) = 0.102% kept HG2 PRO 112 - HA GLU- 109 9.58 +/- 1.85 3.786% * 0.1123% (0.10 0.02 0.02) = 0.101% kept HB3 PRO 35 - HA ASN 119 18.55 +/- 6.83 0.833% * 0.4529% (0.42 0.02 0.02) = 0.090% HG3 GLU- 45 - HA ASN 76 16.46 +/- 3.41 0.634% * 0.5877% (0.54 0.02 0.02) = 0.089% HA1 GLY 58 - HA ASN 119 18.81 +/- 5.35 0.409% * 0.8671% (0.80 0.02 0.02) = 0.085% HG3 PRO 35 - HA GLU- 10 12.34 +/- 5.33 2.840% * 0.1048% (0.10 0.02 0.02) = 0.071% HB3 PRO 35 - HA GLU- 10 12.89 +/- 5.34 3.968% * 0.0690% (0.06 0.02 0.02) = 0.065% HB3 PRO 35 - HA ASN 76 18.64 +/- 3.35 0.431% * 0.4698% (0.43 0.02 0.02) = 0.048% HA1 GLY 58 - HA GLU- 18 17.82 +/- 2.60 0.305% * 0.6410% (0.59 0.02 0.02) = 0.047% HG2 PRO 112 - HA LYS+ 108 10.64 +/- 2.42 2.943% * 0.0635% (0.06 0.02 0.02) = 0.045% HG3 MET 118 - HA ARG+ 84 16.10 +/- 5.26 1.826% * 0.0877% (0.08 0.02 0.02) = 0.038% HG3 MET 118 - HA GLU- 10 20.04 +/- 9.64 1.213% * 0.1048% (0.10 0.02 0.02) = 0.030% HG2 PRO 112 - HA GLU- 107 13.33 +/- 2.47 0.994% * 0.0830% (0.08 0.02 0.02) = 0.020% HG3 MET 118 - HA GLU- 109 19.09 +/- 3.86 0.444% * 0.1764% (0.16 0.02 0.02) = 0.019% HG3 GLU- 45 - HA LYS+ 108 19.12 +/- 6.51 0.796% * 0.0822% (0.08 0.02 0.02) = 0.016% HB VAL 40 - HA GLU- 109 20.80 +/- 4.74 0.302% * 0.2057% (0.19 0.02 0.02) = 0.015% HA1 GLY 58 - HA GLU- 109 19.04 +/- 4.54 0.276% * 0.2225% (0.20 0.02 0.02) = 0.015% HB3 PRO 35 - HA ARG+ 84 15.56 +/- 4.07 0.962% * 0.0578% (0.05 0.02 0.02) = 0.013% HG3 GLU- 45 - HA GLU- 107 20.97 +/- 6.16 0.448% * 0.1075% (0.10 0.02 0.02) = 0.011% HA1 GLY 58 - HA ARG+ 84 17.20 +/- 4.42 0.431% * 0.1106% (0.10 0.02 0.02) = 0.011% HG3 GLU- 45 - HA GLU- 10 21.09 +/- 6.37 0.499% * 0.0863% (0.08 0.02 0.02) = 0.010% HB VAL 40 - HA GLU- 10 20.05 +/- 4.69 0.343% * 0.1221% (0.11 0.02 0.02) = 0.010% HA1 GLY 58 - HA GLU- 107 19.84 +/- 4.17 0.252% * 0.1644% (0.15 0.02 0.02) = 0.010% HG3 GLU- 45 - HA ARG+ 84 15.51 +/- 4.01 0.510% * 0.0723% (0.07 0.02 0.02) = 0.009% HA1 GLY 58 - HA LYS+ 108 18.88 +/- 3.96 0.274% * 0.1259% (0.12 0.02 0.02) = 0.008% HB VAL 40 - HA GLU- 107 23.39 +/- 4.71 0.223% * 0.1520% (0.14 0.02 0.02) = 0.008% HG3 MET 118 - HA LYS+ 108 20.33 +/- 4.26 0.337% * 0.0998% (0.09 0.02 0.02) = 0.008% HB VAL 40 - HA LYS+ 108 21.46 +/- 4.59 0.276% * 0.1163% (0.11 0.02 0.02) = 0.008% HG2 PRO 112 - HA GLU- 10 22.60 +/- 6.85 0.478% * 0.0667% (0.06 0.02 0.02) = 0.008% HG3 MET 118 - HA GLU- 107 22.19 +/- 4.64 0.222% * 0.1304% (0.12 0.02 0.02) = 0.007% HG3 PRO 35 - HA GLU- 109 24.37 +/- 5.09 0.160% * 0.1764% (0.16 0.02 0.02) = 0.007% HA1 GLY 58 - HA GLU- 10 24.11 +/- 4.92 0.182% * 0.1321% (0.12 0.02 0.02) = 0.006% HB3 PRO 35 - HA GLU- 109 25.03 +/- 4.77 0.172% * 0.1162% (0.11 0.02 0.02) = 0.005% HG3 PRO 35 - HA LYS+ 108 25.56 +/- 5.28 0.189% * 0.0998% (0.09 0.02 0.02) = 0.004% HG3 PRO 35 - HA GLU- 107 27.50 +/- 4.87 0.124% * 0.1304% (0.12 0.02 0.02) = 0.004% HB3 PRO 35 - HA LYS+ 108 26.17 +/- 4.99 0.206% * 0.0657% (0.06 0.02 0.02) = 0.003% HB3 PRO 35 - HA GLU- 107 28.11 +/- 4.69 0.139% * 0.0859% (0.08 0.02 0.02) = 0.003% Distance limit 4.05 A violated in 0 structures by 0.27 A, kept. Too many assignments. Peak unassigned. Peak 1093 (1.79, 4.29, 56.51 ppm): 44 chemical-shift based assignments, quality = 0.267, support = 2.4, residual support = 18.8: O HB3 ARG+ 84 - HA ARG+ 84 2.64 +/- 0.26 39.603% * 51.6548% (0.28 10.0 1.00 2.53 20.69) = 89.372% kept T HB3 GLU- 18 - HA ARG+ 84 13.27 +/- 5.82 5.601% * 17.6067% (0.16 1.0 10.00 1.20 1.49) = 4.309% kept T HB3 LYS+ 108 - HA GLU- 107 5.50 +/- 0.62 4.881% * 17.4235% (0.10 1.0 10.00 1.94 5.37) = 3.715% kept T HG3 ARG+ 53 - HA ARG+ 84 18.03 +/- 5.69 5.402% * 10.7394% (0.26 1.0 10.00 0.44 0.02) = 2.535% kept HG2 PRO 31 - HA ARG+ 84 15.78 +/- 5.56 9.365% * 0.0617% (0.33 1.0 1.00 0.02 0.02) = 0.025% T HB3 LYS+ 108 - HA ARG+ 84 20.20 +/- 5.39 0.223% * 0.7051% (0.38 1.0 10.00 0.02 0.02) = 0.007% T HB3 LYS+ 108 - HA ASN 76 17.60 +/- 5.94 0.349% * 0.4284% (0.23 1.0 10.00 0.02 0.02) = 0.007% HD3 LYS+ 72 - HA ASN 119 12.54 +/- 4.02 5.202% * 0.0190% (0.10 1.0 1.00 0.02 0.02) = 0.004% T HB3 LYS+ 108 - HA ASN 119 19.02 +/- 3.18 0.164% * 0.5010% (0.27 1.0 10.00 0.02 0.02) = 0.004% HD3 LYS+ 72 - HA ARG+ 84 13.72 +/- 4.35 1.658% * 0.0267% (0.14 1.0 1.00 0.02 0.02) = 0.002% HG2 PRO 31 - HA ASN 76 16.69 +/- 6.41 0.944% * 0.0375% (0.20 1.0 1.00 0.02 0.02) = 0.002% HD3 LYS+ 72 - HA ASN 76 11.70 +/- 2.54 1.923% * 0.0162% (0.09 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 109 - HA ARG+ 84 20.37 +/- 6.28 0.885% * 0.0346% (0.19 1.0 1.00 0.02 0.02) = 0.001% HB3 ARG+ 84 - HA ASN 119 14.85 +/- 5.05 0.823% * 0.0367% (0.20 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 63 - HA ARG+ 84 16.99 +/- 4.90 0.388% * 0.0705% (0.38 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 108 - HA GLU- 107 5.74 +/- 0.98 5.970% * 0.0045% (0.02 1.0 1.00 0.02 5.37) = 0.001% HB3 LYS+ 63 - HA ASN 119 16.65 +/- 6.21 0.532% * 0.0501% (0.27 1.0 1.00 0.02 0.02) = 0.001% HB3 ARG+ 84 - HA ASN 76 11.06 +/- 2.55 0.794% * 0.0314% (0.17 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 63 - HA ASN 119 16.88 +/- 6.68 0.549% * 0.0422% (0.23 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 117 - HA ASN 119 8.25 +/- 1.57 2.037% * 0.0113% (0.06 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 109 - HA GLU- 107 7.21 +/- 1.07 2.558% * 0.0088% (0.05 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 18 - HA ASN 119 16.52 +/- 7.80 0.933% * 0.0208% (0.11 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 31 - HA ASN 119 17.92 +/- 6.09 0.389% * 0.0438% (0.24 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 63 - HA ARG+ 84 17.29 +/- 4.50 0.281% * 0.0594% (0.32 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 72 - HA GLU- 107 19.26 +/- 6.45 2.390% * 0.0068% (0.04 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 109 - HA ASN 76 17.21 +/- 7.41 0.766% * 0.0210% (0.11 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 63 - HA ASN 76 16.14 +/- 3.91 0.361% * 0.0428% (0.23 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 63 - HA ASN 76 16.53 +/- 4.16 0.336% * 0.0361% (0.20 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 63 - HA GLU- 107 18.63 +/- 6.15 0.699% * 0.0151% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 63 - HA GLU- 107 18.23 +/- 6.28 0.450% * 0.0179% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 18 - HA ASN 76 15.59 +/- 4.36 0.431% * 0.0178% (0.10 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 53 - HA ASN 76 18.72 +/- 5.73 0.242% * 0.0297% (0.16 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 53 - HA ASN 119 21.08 +/- 5.83 0.186% * 0.0347% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 109 - HA ASN 119 17.76 +/- 3.26 0.227% * 0.0246% (0.13 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 108 - HA ARG+ 84 20.56 +/- 5.00 0.235% * 0.0177% (0.10 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 117 - HA ARG+ 84 17.82 +/- 4.98 0.257% * 0.0158% (0.09 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 108 - HA ASN 76 17.73 +/- 5.42 0.298% * 0.0108% (0.06 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 117 - HA ASN 76 15.65 +/- 3.63 0.331% * 0.0096% (0.05 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 53 - HA GLU- 107 21.95 +/- 5.71 0.256% * 0.0124% (0.07 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 31 - HA GLU- 107 21.45 +/- 6.30 0.178% * 0.0157% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB3 ARG+ 84 - HA GLU- 107 23.10 +/- 6.44 0.145% * 0.0131% (0.07 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 108 - HA ASN 119 19.09 +/- 3.29 0.150% * 0.0126% (0.07 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 117 - HA GLU- 107 21.93 +/- 5.47 0.457% * 0.0040% (0.02 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 18 - HA GLU- 107 23.59 +/- 5.43 0.152% * 0.0074% (0.04 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 1094 (1.18, 3.94, 56.30 ppm): 4 chemical-shift based assignments, quality = 0.941, support = 5.15, residual support = 125.8: O HB2 LEU 74 - HA LEU 74 2.58 +/- 0.22 92.184% * 99.7847% (0.94 10.0 5.15 125.80) = 99.994% kept HG3 PRO 59 - HA LEU 74 14.75 +/- 6.51 4.667% * 0.0525% (0.50 1.0 0.02 0.02) = 0.003% QG2 THR 106 - HA LEU 74 15.58 +/- 5.12 2.317% * 0.0866% (0.82 1.0 0.02 0.02) = 0.002% HB2 LEU 43 - HA LEU 74 13.47 +/- 1.97 0.833% * 0.0763% (0.72 1.0 0.02 0.02) = 0.001% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 1095 (0.87, 4.34, 56.53 ppm): 14 chemical-shift based assignments, quality = 0.228, support = 0.02, residual support = 0.02: QG2 ILE 100 - HA TRP 51 10.59 +/- 2.92 17.923% * 13.9859% (0.30 0.02 0.02) = 30.854% kept QG2 ILE 100 - HA LYS+ 60 11.54 +/- 3.28 14.641% * 11.5344% (0.25 0.02 0.02) = 20.786% kept QG1 VAL 80 - HA TRP 51 14.04 +/- 4.60 10.014% * 6.7926% (0.14 0.02 0.02) = 8.372% kept QG1 VAL 80 - HA LYS+ 60 15.02 +/- 5.94 11.714% * 5.6020% (0.12 0.02 0.02) = 8.077% kept QD1 LEU 90 - HA TRP 51 18.59 +/- 5.26 4.791% * 13.5877% (0.29 0.02 0.02) = 8.012% kept QG2 VAL 125 - HA LYS+ 60 19.09 +/- 5.13 4.590% * 10.0053% (0.21 0.02 0.02) = 5.652% kept QG2 VAL 125 - HA TRP 51 20.31 +/- 4.82 3.473% * 12.1318% (0.26 0.02 0.02) = 5.185% kept QD1 LEU 90 - HA LYS+ 60 19.22 +/- 4.86 2.849% * 11.2060% (0.24 0.02 0.02) = 3.930% kept QG2 VAL 40 - HA LYS+ 60 13.33 +/- 3.92 10.905% * 2.1883% (0.05 0.02 0.02) = 2.937% kept QG2 VAL 40 - HA TRP 51 13.53 +/- 2.28 7.326% * 2.6534% (0.06 0.02 0.02) = 2.393% kept QG2 VAL 13 - HA TRP 51 19.40 +/- 4.20 3.442% * 2.9983% (0.06 0.02 0.02) = 1.270% kept QG2 VAL 13 - HA LYS+ 60 20.50 +/- 5.06 3.359% * 2.4728% (0.05 0.02 0.02) = 1.022% kept QG2 VAL 87 - HA TRP 51 19.39 +/- 4.38 2.951% * 2.6534% (0.06 0.02 0.02) = 0.964% kept QG2 VAL 87 - HA LYS+ 60 19.87 +/- 3.86 2.021% * 2.1883% (0.05 0.02 0.02) = 0.544% kept Distance limit 4.53 A violated in 14 structures by 2.70 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. Peak 1096 (0.73, 4.25, 56.49 ppm): 64 chemical-shift based assignments, quality = 0.564, support = 0.437, residual support = 0.243: QG2 ILE 101 - HA ASN 76 12.58 +/- 5.92 5.460% * 22.4995% (0.43 0.80 0.55) = 41.947% kept HG LEU 74 - HA ASN 76 7.57 +/- 1.56 4.321% * 7.5740% (0.58 0.20 0.02) = 11.175% kept QG1 VAL 40 - HA ASN 76 12.94 +/- 4.06 1.917% * 15.7243% (0.88 0.27 0.02) = 10.293% kept QG1 VAL 40 - HA GLU- 18 10.94 +/- 2.69 2.002% * 12.9163% (0.71 0.28 0.02) = 8.832% kept QD1 ILE 68 - HA ASN 76 8.41 +/- 1.46 2.521% * 8.2708% (0.89 0.14 0.02) = 7.121% kept HG3 LYS+ 66 - HA ASN 76 10.62 +/- 3.75 2.596% * 6.4578% (0.81 0.12 0.02) = 5.725% kept QD1 ILE 68 - HA LYS+ 108 13.86 +/- 5.35 2.532% * 2.9668% (0.22 0.21 0.02) = 2.566% kept HG3 LYS+ 66 - HA ASN 119 12.87 +/- 4.95 3.370% * 1.0867% (0.83 0.02 0.02) = 1.250% kept QG2 ILE 101 - HA GLU- 107 11.07 +/- 2.61 3.585% * 0.7635% (0.13 0.09 0.02) = 0.935% kept QG1 VAL 40 - HA ARG+ 84 10.77 +/- 4.10 2.058% * 1.2496% (0.16 0.12 0.02) = 0.878% kept QD1 ILE 68 - HA ASN 119 10.81 +/- 2.70 2.099% * 1.2010% (0.91 0.02 0.02) = 0.861% kept HG LEU 74 - HA ASN 119 9.84 +/- 2.41 2.957% * 0.7839% (0.60 0.02 0.02) = 0.791% kept QD1 ILE 68 - HA GLU- 18 14.56 +/- 4.90 2.345% * 0.9452% (0.72 0.02 0.02) = 0.757% kept QG2 ILE 101 - HA LYS+ 108 11.15 +/- 3.30 2.727% * 0.7963% (0.10 0.12 0.02) = 0.741% kept HG3 LYS+ 66 - HA LYS+ 108 15.53 +/- 5.08 0.712% * 2.6845% (0.20 0.21 0.02) = 0.652% kept QG1 VAL 40 - HA ASN 119 14.55 +/- 5.29 1.582% * 1.1878% (0.90 0.02 0.02) = 0.642% kept QG2 ILE 101 - HA GLU- 109 11.79 +/- 3.42 3.145% * 0.4938% (0.08 0.09 0.02) = 0.530% kept QD1 ILE 68 - HA ARG+ 84 10.05 +/- 3.27 4.843% * 0.2091% (0.16 0.02 0.02) = 0.346% kept QG2 THR 96 - HA GLU- 18 7.86 +/- 2.21 4.466% * 0.1887% (0.14 0.02 0.02) = 0.288% kept QG2 ILE 48 - HA GLU- 18 13.24 +/- 3.02 1.373% * 0.6117% (0.47 0.02 0.02) = 0.287% kept HG3 LYS+ 44 - HA GLU- 18 12.66 +/- 2.66 0.925% * 0.8791% (0.14 0.09 0.02) = 0.278% kept HG3 LYS+ 44 - HA ASN 119 16.63 +/- 6.24 2.967% * 0.2398% (0.18 0.02 0.02) = 0.243% kept HG3 LYS+ 66 - HA GLU- 18 16.05 +/- 5.07 0.832% * 0.8552% (0.65 0.02 0.02) = 0.243% kept HG3 LYS+ 66 - HA ARG+ 84 12.06 +/- 3.83 3.501% * 0.1892% (0.14 0.02 0.02) = 0.226% kept QD1 ILE 68 - HA GLU- 107 14.97 +/- 5.72 1.798% * 0.3452% (0.26 0.02 0.02) = 0.212% kept QG2 ILE 48 - HA ASN 119 14.91 +/- 4.63 0.776% * 0.7773% (0.59 0.02 0.02) = 0.206% kept QG2 ILE 48 - HA ASN 76 13.62 +/- 2.87 0.645% * 0.7593% (0.58 0.02 0.02) = 0.167% kept QG2 THR 96 - HA ASN 76 13.87 +/- 3.70 1.842% * 0.2342% (0.18 0.02 0.02) = 0.147% kept HG LEU 74 - HA GLU- 18 15.17 +/- 4.07 0.686% * 0.6169% (0.47 0.02 0.02) = 0.145% kept HG3 LYS+ 44 - HA ASN 76 15.29 +/- 4.65 1.714% * 0.2342% (0.18 0.02 0.02) = 0.137% kept HG3 LYS+ 66 - HA GLU- 109 15.31 +/- 5.69 1.623% * 0.2020% (0.15 0.02 0.02) = 0.112% kept QD1 ILE 68 - HA GLU- 109 13.93 +/- 5.48 1.399% * 0.2232% (0.17 0.02 0.02) = 0.107% kept QG2 ILE 101 - HA ASN 119 15.88 +/- 4.48 0.514% * 0.5788% (0.44 0.02 0.02) = 0.102% kept HG LEU 74 - HA ARG+ 84 10.52 +/- 1.89 2.109% * 0.1365% (0.10 0.02 0.46) = 0.098% HG3 LYS+ 66 - HA GLU- 107 16.89 +/- 5.65 0.806% * 0.3123% (0.24 0.02 0.02) = 0.086% HG LEU 74 - HA LYS+ 108 16.02 +/- 4.52 1.049% * 0.1850% (0.14 0.02 0.02) = 0.066% QG2 ILE 101 - HA GLU- 18 14.38 +/- 2.13 0.419% * 0.4555% (0.35 0.02 0.02) = 0.065% QG2 ILE 48 - HA GLU- 109 14.38 +/- 4.12 1.266% * 0.1445% (0.11 0.02 0.02) = 0.062% QG2 ILE 48 - HA LYS+ 108 14.52 +/- 3.76 0.916% * 0.1835% (0.14 0.02 0.02) = 0.057% QG2 THR 96 - HA LYS+ 108 16.72 +/- 6.02 2.824% * 0.0566% (0.04 0.02 0.02) = 0.055% QG1 VAL 40 - HA GLU- 10 17.17 +/- 4.15 0.513% * 0.2924% (0.22 0.02 0.02) = 0.051% QG2 THR 96 - HA ARG+ 84 13.09 +/- 4.49 3.078% * 0.0418% (0.03 0.02 0.02) = 0.044% QG2 ILE 48 - HA GLU- 107 15.55 +/- 3.46 0.542% * 0.2234% (0.17 0.02 0.02) = 0.041% QG2 THR 96 - HA ASN 119 15.96 +/- 4.82 0.501% * 0.2398% (0.18 0.02 0.02) = 0.041% QD1 ILE 68 - HA GLU- 10 18.77 +/- 5.21 0.402% * 0.2957% (0.22 0.02 0.02) = 0.041% HG LEU 74 - HA GLU- 107 17.73 +/- 5.03 0.439% * 0.2253% (0.17 0.02 0.02) = 0.034% HG LEU 74 - HA GLU- 109 15.52 +/- 5.46 0.669% * 0.1457% (0.11 0.02 0.02) = 0.033% QG2 THR 96 - HA GLU- 109 16.60 +/- 5.61 2.138% * 0.0446% (0.03 0.02 0.02) = 0.033% QG1 VAL 40 - HA LYS+ 108 18.27 +/- 4.37 0.285% * 0.2804% (0.21 0.02 0.02) = 0.027% QG2 THR 96 - HA GLU- 10 14.44 +/- 4.07 1.347% * 0.0590% (0.04 0.02 0.02) = 0.027% QG1 VAL 40 - HA GLU- 107 19.79 +/- 4.40 0.214% * 0.3413% (0.26 0.02 0.02) = 0.025% QG1 VAL 40 - HA GLU- 109 17.80 +/- 4.34 0.318% * 0.2207% (0.17 0.02 0.02) = 0.024% HG LEU 74 - HA GLU- 10 20.19 +/- 5.20 0.313% * 0.1930% (0.15 0.02 0.02) = 0.021% QG2 ILE 48 - HA ARG+ 84 14.22 +/- 2.62 0.433% * 0.1353% (0.10 0.02 0.02) = 0.020% QG2 ILE 101 - HA ARG+ 84 14.62 +/- 3.95 0.530% * 0.1008% (0.08 0.02 0.02) = 0.018% QG2 THR 96 - HA GLU- 107 17.49 +/- 5.35 0.752% * 0.0689% (0.05 0.02 0.02) = 0.018% QG2 ILE 48 - HA GLU- 10 19.53 +/- 4.67 0.254% * 0.1914% (0.15 0.02 0.02) = 0.017% HG3 LYS+ 66 - HA GLU- 10 22.79 +/- 5.52 0.176% * 0.2676% (0.20 0.02 0.02) = 0.016% HG3 LYS+ 44 - HA GLU- 10 20.00 +/- 6.58 0.477% * 0.0590% (0.04 0.02 0.02) = 0.010% QG2 ILE 101 - HA GLU- 10 20.89 +/- 4.26 0.162% * 0.1425% (0.11 0.02 0.02) = 0.008% HG3 LYS+ 44 - HA ARG+ 84 13.97 +/- 3.67 0.472% * 0.0418% (0.03 0.02 0.02) = 0.007% HG3 LYS+ 44 - HA GLU- 109 18.46 +/- 5.12 0.329% * 0.0446% (0.03 0.02 0.02) = 0.005% HG3 LYS+ 44 - HA LYS+ 108 19.12 +/- 4.91 0.254% * 0.0566% (0.04 0.02 0.02) = 0.005% HG3 LYS+ 44 - HA GLU- 107 20.92 +/- 4.98 0.180% * 0.0689% (0.05 0.02 0.02) = 0.004% Distance limit 4.09 A violated in 0 structures by 0.28 A, kept. Not enough total support, support cutoff is 0.48 Peak unassigned. Peak 1097 (0.73, 3.93, 56.31 ppm): 8 chemical-shift based assignments, quality = 0.645, support = 5.05, residual support = 113.3: O HG LEU 74 - HA LEU 74 3.64 +/- 0.45 45.274% * 81.0482% (0.62 10.0 5.37 125.80) = 89.637% kept QD1 ILE 68 - HA LEU 74 5.32 +/- 1.60 24.181% * 14.7469% (0.90 1.0 2.51 6.32) = 8.711% kept HG3 LYS+ 66 - HA LEU 74 8.36 +/- 2.78 17.077% * 3.9049% (0.78 1.0 0.76 1.14) = 1.629% kept QG1 VAL 40 - HA LEU 74 12.60 +/- 3.72 4.195% * 0.1169% (0.89 1.0 0.02 0.02) = 0.012% QG2 ILE 101 - HA LEU 74 12.58 +/- 4.21 4.995% * 0.0591% (0.45 1.0 0.02 0.02) = 0.007% QG2 ILE 48 - HA LEU 74 12.65 +/- 2.49 1.378% * 0.0771% (0.59 1.0 0.02 0.02) = 0.003% QG2 THR 96 - HA LEU 74 14.09 +/- 3.87 1.654% * 0.0263% (0.20 1.0 0.02 0.02) = 0.001% HG3 LYS+ 44 - HA LEU 74 14.67 +/- 3.89 1.247% * 0.0207% (0.16 1.0 0.02 0.02) = 0.001% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 1101 (1.85, 4.36, 56.28 ppm): 18 chemical-shift based assignments, quality = 0.567, support = 3.8, residual support = 37.1: O T HB3 LYS+ 60 - HA LYS+ 60 2.84 +/- 0.17 47.117% * 57.2235% (0.60 10.0 10.00 4.02 41.67) = 82.024% kept T HB2 PRO 59 - HA LYS+ 60 4.55 +/- 0.69 14.636% * 38.3581% (0.40 1.0 10.00 2.92 17.34) = 17.080% kept T HB2 LYS+ 66 - HA LYS+ 60 12.03 +/- 4.31 10.910% * 2.1722% (0.59 1.0 10.00 0.08 0.02) = 0.721% kept T HB2 LYS+ 66 - HA TRP 51 13.03 +/- 5.35 10.155% * 0.3993% (0.42 1.0 10.00 0.02 0.02) = 0.123% kept T HB3 LYS+ 60 - HA TRP 51 11.48 +/- 2.68 1.697% * 0.4073% (0.43 1.0 10.00 0.02 0.02) = 0.021% T HB2 PRO 104 - HA TRP 51 16.26 +/- 4.88 0.852% * 0.3896% (0.41 1.0 10.00 0.02 0.02) = 0.010% T HB2 PRO 59 - HA TRP 51 11.39 +/- 2.15 1.201% * 0.2731% (0.29 1.0 10.00 0.02 0.15) = 0.010% T HB2 PRO 104 - HA LYS+ 60 17.68 +/- 4.39 0.301% * 0.5474% (0.58 1.0 10.00 0.02 0.02) = 0.005% HD3 LYS+ 117 - HA LYS+ 60 20.21 +/- 8.30 7.559% * 0.0132% (0.14 1.0 1.00 0.02 0.02) = 0.003% HB3 LYS+ 72 - HA LYS+ 60 18.46 +/- 5.97 0.528% * 0.0561% (0.59 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 112 - HA LYS+ 60 15.07 +/- 5.90 1.610% * 0.0100% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 72 - HA TRP 51 19.92 +/- 5.07 0.292% * 0.0399% (0.42 1.0 1.00 0.02 0.02) = 0.000% HB VAL 94 - HA LYS+ 60 21.33 +/- 4.79 0.215% * 0.0431% (0.45 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 108 - HA TRP 51 18.61 +/- 6.24 1.063% * 0.0084% (0.09 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HA TRP 51 15.51 +/- 5.93 1.032% * 0.0071% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB VAL 94 - HA TRP 51 19.95 +/- 3.92 0.216% * 0.0307% (0.32 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 108 - HA LYS+ 60 18.75 +/- 4.14 0.286% * 0.0117% (0.12 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 117 - HA TRP 51 21.93 +/- 7.12 0.330% * 0.0094% (0.10 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 1106 (8.97, 0.69, 14.34 ppm): 6 chemical-shift based assignments, quality = 0.951, support = 6.11, residual support = 98.0: HN ILE 19 - QD1 ILE 19 3.44 +/- 0.84 40.142% * 72.8833% (0.99 6.63 108.96) = 89.607% kept HN MET 97 - QD1 ILE 19 6.13 +/- 1.50 12.858% * 16.3174% (0.83 1.77 3.85) = 6.426% kept HN THR 96 - QD1 ILE 19 6.50 +/- 1.84 13.322% * 3.5575% (0.20 1.63 0.51) = 1.452% kept HN PHE 21 - QD1 ILE 19 5.91 +/- 1.59 17.385% * 2.4922% (0.13 1.67 5.66) = 1.327% kept HN LEU 17 - QD1 ILE 19 7.31 +/- 1.62 8.170% * 4.6946% (0.64 0.66 1.94) = 1.175% kept HN ARG+ 22 - QD1 ILE 19 7.49 +/- 1.70 8.122% * 0.0550% (0.25 0.02 0.19) = 0.014% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 1107 (8.86, 0.73, 14.31 ppm): 2 chemical-shift based assignments, quality = 0.415, support = 6.18, residual support = 115.0: HN ILE 68 - QD1 ILE 68 3.31 +/- 1.02 95.158% * 99.8538% (0.41 6.18 115.00) = 99.993% kept HN ASP- 36 - QD1 ILE 68 16.36 +/- 4.90 4.842% * 0.1462% (0.19 0.02 0.02) = 0.007% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 1108 (7.34, 0.69, 14.34 ppm): 7 chemical-shift based assignments, quality = 0.773, support = 6.38, residual support = 54.6: QD PHE 34 - QD1 ILE 19 2.66 +/- 0.85 52.564% * 26.0846% (0.56 6.63 54.64) = 45.918% kept QE PHE 34 - QD1 ILE 19 3.47 +/- 0.72 24.590% * 47.1739% (0.95 7.04 54.64) = 38.848% kept HZ PHE 34 - QD1 ILE 19 4.86 +/- 1.14 17.180% * 26.4533% (0.95 3.95 54.64) = 15.220% kept HN VAL 47 - QD1 ILE 19 8.28 +/- 1.90 2.535% * 0.0676% (0.48 0.02 0.02) = 0.006% HN ARG+ 84 - QD1 ILE 19 11.12 +/- 3.02 1.939% * 0.0623% (0.44 0.02 0.02) = 0.004% HZ2 TRP 51 - QD1 ILE 19 12.26 +/- 1.84 0.821% * 0.1340% (0.95 0.02 0.02) = 0.004% HE22 GLN 102 - QD1 ILE 19 14.90 +/- 1.98 0.369% * 0.0243% (0.17 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 1110 (4.99, 0.73, 14.26 ppm): 5 chemical-shift based assignments, quality = 0.459, support = 4.24, residual support = 97.8: HA ILE 68 - QD1 ILE 68 2.71 +/- 0.72 68.644% * 49.5987% (0.44 4.48 115.00) = 83.539% kept HA SER 69 - QD1 ILE 68 5.44 +/- 0.68 13.347% * 46.8273% (0.57 3.26 10.99) = 15.336% kept HA MET 97 - QD1 ILE 68 13.81 +/- 5.27 13.808% * 3.2674% (0.33 0.40 0.02) = 1.107% kept HA PRO 31 - QD1 ILE 68 14.60 +/- 5.11 2.619% * 0.2421% (0.48 0.02 0.02) = 0.016% HA ALA 33 - QD1 ILE 68 15.47 +/- 5.05 1.582% * 0.0645% (0.13 0.02 0.02) = 0.003% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 1111 (4.88, 0.69, 14.32 ppm): 6 chemical-shift based assignments, quality = 0.975, support = 6.47, residual support = 108.2: HA ILE 19 - QD1 ILE 19 2.87 +/- 0.70 65.323% * 95.8787% (0.98 6.50 108.96) = 99.345% kept HA THR 96 - QD1 ILE 19 6.50 +/- 1.64 10.281% * 3.9830% (0.17 1.53 0.51) = 0.650% kept HA ILE 19 - QD1 ILE 68 13.61 +/- 4.51 12.918% * 0.0171% (0.06 0.02 0.02) = 0.004% HA ASP- 115 - QD1 ILE 19 15.86 +/- 3.05 0.645% * 0.1117% (0.37 0.02 0.02) = 0.001% HA ASP- 115 - QD1 ILE 68 12.68 +/- 3.39 3.623% * 0.0065% (0.02 0.02 0.02) = 0.000% HA THR 96 - QD1 ILE 68 14.16 +/- 5.54 7.210% * 0.0030% (0.01 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 1112 (4.18, 0.73, 14.30 ppm): 6 chemical-shift based assignments, quality = 0.434, support = 3.39, residual support = 13.9: T HA VAL 73 - QD1 ILE 68 3.31 +/- 1.65 62.742% * 90.2398% (0.44 10.00 3.45 14.22) = 97.964% kept T HA VAL 105 - QD1 ILE 68 15.00 +/- 6.32 12.403% * 7.2372% (0.29 10.00 0.25 0.02) = 1.553% kept HB THR 106 - QD1 ILE 68 15.03 +/- 6.94 18.342% * 1.4256% (0.29 1.00 0.48 0.02) = 0.452% kept T HB3 SER 49 - QD1 ILE 68 13.85 +/- 3.64 1.561% * 0.8302% (0.40 10.00 0.02 0.02) = 0.022% T HA VAL 87 - QD1 ILE 68 15.51 +/- 3.61 1.606% * 0.2531% (0.12 10.00 0.02 0.02) = 0.007% HA ASP- 82 - QD1 ILE 68 11.50 +/- 2.41 3.346% * 0.0140% (0.07 1.00 0.02 0.02) = 0.001% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 1113 (2.88, 0.73, 14.31 ppm): 3 chemical-shift based assignments, quality = 0.239, support = 0.02, residual support = 0.02: HA1 GLY 58 - QD1 ILE 68 13.07 +/- 4.32 36.418% * 67.4210% (0.31 0.02 0.02) = 70.590% kept HB3 ASN 57 - QD1 ILE 68 14.37 +/- 4.92 28.624% * 18.3062% (0.08 0.02 0.02) = 15.065% kept HE3 LYS+ 81 - QD1 ILE 68 14.60 +/- 3.00 34.959% * 14.2727% (0.07 0.02 0.02) = 14.345% kept Distance limit 4.65 A violated in 19 structures by 5.83 A, eliminated. Peak unassigned. Peak 1114 (1.67, 0.69, 14.35 ppm): 9 chemical-shift based assignments, quality = 0.649, support = 5.71, residual support = 106.5: O T HG13 ILE 19 - QD1 ILE 19 2.14 +/- 0.02 73.062% * 88.3992% (0.64 10.0 10.00 5.81 108.96) = 97.622% kept HB3 MET 97 - QD1 ILE 19 5.29 +/- 1.44 15.749% * 9.8747% (0.94 1.0 1.00 1.53 3.85) = 2.351% kept HB3 LYS+ 81 - QD1 ILE 19 13.02 +/- 5.05 6.280% * 0.1363% (0.99 1.0 1.00 0.02 0.02) = 0.013% T HD3 LYS+ 55 - QD1 ILE 19 15.24 +/- 3.62 0.496% * 1.0443% (0.76 1.0 10.00 0.02 0.02) = 0.008% HG3 ARG+ 84 - QD1 ILE 19 11.20 +/- 3.40 1.544% * 0.1366% (0.99 1.0 1.00 0.02 0.02) = 0.003% HB3 ARG+ 22 - QD1 ILE 19 8.65 +/- 1.84 1.696% * 0.0422% (0.31 1.0 1.00 0.02 0.19) = 0.001% HB3 LYS+ 66 - QD1 ILE 19 12.31 +/- 3.05 0.626% * 0.1141% (0.83 1.0 1.00 0.02 0.02) = 0.001% HB ILE 100 - QD1 ILE 19 12.84 +/- 1.97 0.463% * 0.1185% (0.86 1.0 1.00 0.02 0.02) = 0.001% HB3 MET 126 - QD1 ILE 19 22.85 +/- 3.77 0.084% * 0.1339% (0.97 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 1118 (0.91, 0.73, 14.31 ppm): 14 chemical-shift based assignments, quality = 0.314, support = 4.61, residual support = 111.4: O HG12 ILE 68 - QD1 ILE 68 2.14 +/- 0.01 57.573% * 79.2247% (0.31 10.0 4.60 115.00) = 95.461% kept QD1 LEU 67 - QD1 ILE 68 4.42 +/- 1.25 10.726% * 20.0587% (0.33 1.0 4.81 36.82) = 4.503% kept QD1 LEU 17 - QD1 ILE 68 11.20 +/- 4.70 10.484% * 0.0449% (0.18 1.0 0.02 0.02) = 0.010% QG1 VAL 47 - QD1 ILE 68 10.94 +/- 3.03 4.125% * 0.0749% (0.30 1.0 0.02 0.02) = 0.006% HB2 ARG+ 84 - QD1 ILE 68 11.15 +/- 3.64 4.442% * 0.0531% (0.21 1.0 0.02 0.02) = 0.005% QG2 VAL 80 - QD1 ILE 68 9.31 +/- 2.17 1.815% * 0.0978% (0.39 1.0 0.02 0.02) = 0.004% QG2 VAL 105 - QD1 ILE 68 12.57 +/- 4.78 3.418% * 0.0489% (0.19 1.0 0.02 0.02) = 0.003% QG2 VAL 40 - QD1 ILE 68 10.33 +/- 3.36 1.338% * 0.0662% (0.26 1.0 0.02 0.02) = 0.002% QG1 VAL 105 - QD1 ILE 68 13.08 +/- 4.96 2.085% * 0.0409% (0.16 1.0 0.02 0.02) = 0.002% QG2 VAL 87 - QD1 ILE 68 12.89 +/- 3.52 0.806% * 0.0662% (0.26 1.0 0.02 0.02) = 0.001% QG1 VAL 80 - QD1 ILE 68 9.26 +/- 2.44 1.621% * 0.0303% (0.12 1.0 0.02 0.02) = 0.001% HG3 LYS+ 117 - QD1 ILE 68 13.59 +/- 2.98 0.509% * 0.0911% (0.36 1.0 0.02 0.02) = 0.001% HG3 LYS+ 110 - QD1 ILE 68 14.26 +/- 4.91 0.482% * 0.0874% (0.35 1.0 0.02 0.02) = 0.001% QG2 VAL 62 - QD1 ILE 68 10.48 +/- 1.58 0.577% * 0.0148% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 1121 (0.73, 0.73, 14.30 ppm): 1 diagonal assignment: QD1 ILE 68 - QD1 ILE 68 (0.44) kept Peak 1125 (0.02, 0.69, 14.33 ppm): 1 chemical-shift based assignment, quality = 0.964, support = 6.84, residual support = 109.0: T QG2 ILE 19 - QD1 ILE 19 2.29 +/- 0.57 100.000% *100.0000% (0.96 10.00 6.84 108.96) = 100.000% kept Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 1126 (8.78, 0.39, 14.01 ppm): 4 chemical-shift based assignments, quality = 0.241, support = 4.13, residual support = 19.5: HN VAL 62 - QD1 ILE 48 3.18 +/- 3.21 76.220% * 95.6104% (0.24 4.15 19.59) = 99.651% kept HN PHE 34 - QD1 ILE 48 12.48 +/- 2.12 16.778% * 0.7602% (0.40 0.02 0.02) = 0.174% kept HN THR 95 - QD1 ILE 48 13.69 +/- 2.34 3.913% * 1.8450% (0.96 0.02 0.02) = 0.099% HN SER 69 - QD1 ILE 48 13.49 +/- 2.02 3.090% * 1.7845% (0.93 0.02 0.02) = 0.075% Distance limit 4.56 A violated in 1 structures by 0.16 A, kept. Peak 1127 (8.44, 4.27, 55.48 ppm): 7 chemical-shift based assignments, quality = 0.552, support = 2.07, residual support = 6.05: HN GLU- 75 - HA LEU 90 13.04 +/- 6.98 24.827% * 70.4912% (0.62 2.54 8.33) = 71.652% kept HN GLY 92 - HA LEU 90 4.11 +/- 0.98 56.461% * 8.9881% (0.20 1.00 0.40) = 20.777% kept HN LEU 74 - HA LEU 90 15.02 +/- 7.06 9.687% * 18.6858% (0.84 0.50 0.02) = 7.411% kept HN HIS+ 14 - HA LEU 90 13.22 +/- 5.67 5.323% * 0.3620% (0.41 0.02 0.02) = 0.079% HN CYS 123 - HA LEU 90 18.06 +/- 6.71 1.899% * 0.5546% (0.62 0.02 0.02) = 0.043% HN ARG+ 53 - HA LEU 90 22.56 +/- 6.75 1.248% * 0.5863% (0.66 0.02 0.02) = 0.030% HN GLU- 107 - HA LEU 90 24.62 +/- 6.89 0.554% * 0.3319% (0.37 0.02 0.02) = 0.008% Distance limit 3.99 A violated in 0 structures by 0.03 A, kept. Peak 1128 (8.29, 4.29, 55.60 ppm): 5 chemical-shift based assignments, quality = 0.596, support = 3.15, residual support = 13.6: O HN ALA 91 - HA LEU 90 2.22 +/- 0.06 88.122% * 92.4224% (0.60 10.0 3.15 13.68) = 99.096% kept HN ASN 89 - HA LEU 90 4.75 +/- 0.47 10.005% * 7.4174% (0.45 1.0 2.15 7.38) = 0.903% kept HN ASP- 28 - HA LEU 90 19.06 +/- 4.46 0.419% * 0.1028% (0.66 1.0 0.02 0.02) = 0.001% HN GLN 16 - HA LEU 90 11.94 +/- 3.95 1.205% * 0.0211% (0.14 1.0 0.02 0.02) = 0.000% HN VAL 99 - HA LEU 90 17.12 +/- 2.90 0.249% * 0.0363% (0.23 1.0 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 1129 (7.41, 0.40, 14.05 ppm): 2 chemical-shift based assignments, quality = 0.553, support = 2.53, residual support = 7.69: HN THR 61 - QD1 ILE 48 4.76 +/- 2.50 57.848% * 47.1320% (0.31 3.46 11.04) = 55.025% kept HN GLU- 64 - QD1 ILE 48 5.47 +/- 2.83 42.152% * 52.8680% (0.86 1.38 3.59) = 44.975% kept Distance limit 4.50 A violated in 1 structures by 0.47 A, kept. Peak 1130 (7.31, 0.39, 14.04 ppm): 7 chemical-shift based assignments, quality = 0.68, support = 6.13, residual support = 155.3: HN ILE 48 - QD1 ILE 48 3.16 +/- 0.58 62.018% * 57.8954% (0.66 6.56 179.57) = 83.618% kept HN VAL 47 - QD1 ILE 48 4.88 +/- 0.68 17.133% * 40.6830% (0.77 3.95 31.47) = 16.233% kept HZ PHE 34 - QD1 ILE 48 10.15 +/- 2.80 4.547% * 0.6272% (0.27 0.18 0.02) = 0.066% QE PHE 34 - QD1 ILE 48 8.96 +/- 2.21 6.792% * 0.3218% (0.27 0.09 0.02) = 0.051% QD PHE 34 - QD1 ILE 48 9.64 +/- 1.89 4.357% * 0.1866% (0.70 0.02 0.02) = 0.019% HN ARG+ 84 - QD1 ILE 48 13.78 +/- 3.06 1.325% * 0.2146% (0.81 0.02 0.02) = 0.007% HZ2 TRP 51 - QD1 ILE 48 9.35 +/- 1.90 3.828% * 0.0714% (0.27 0.02 0.02) = 0.006% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 1131 (6.37, 4.29, 14.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1132 (4.71, 0.39, 14.05 ppm): 6 chemical-shift based assignments, quality = 0.929, support = 2.79, residual support = 10.8: HA THR 61 - QD1 ILE 48 3.51 +/- 3.08 64.036% * 91.3067% (0.93 2.85 11.04) = 97.575% kept HA2 GLY 30 - QD1 ILE 48 8.92 +/- 3.40 21.153% * 6.4797% (0.88 0.21 0.02) = 2.287% kept HA VAL 99 - QD1 ILE 48 9.49 +/- 3.02 7.087% * 0.6072% (0.88 0.02 0.46) = 0.072% HA LYS+ 20 - QD1 ILE 48 9.73 +/- 2.02 3.997% * 0.4409% (0.64 0.02 0.02) = 0.029% HA THR 39 - QD1 ILE 48 10.08 +/- 1.87 2.200% * 0.6292% (0.92 0.02 0.02) = 0.023% HA GLN 16 - QD1 ILE 48 15.05 +/- 4.10 1.527% * 0.5362% (0.78 0.02 0.02) = 0.014% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 1145 (3.87, 0.39, 14.06 ppm): 10 chemical-shift based assignments, quality = 0.939, support = 5.42, residual support = 24.6: T HA GLU- 45 - QD1 ILE 48 3.16 +/- 0.87 62.101% * 99.3203% (0.94 10.00 5.42 24.57) = 99.949% kept HB3 SER 27 - QD1 ILE 48 12.58 +/- 3.42 14.507% * 0.0991% (0.94 1.00 0.02 0.02) = 0.023% HA2 GLY 114 - QD1 ILE 48 14.50 +/- 5.74 5.889% * 0.0891% (0.84 1.00 0.02 0.02) = 0.008% HD2 PRO 116 - QD1 ILE 48 14.29 +/- 5.25 6.394% * 0.0721% (0.68 1.00 0.02 0.02) = 0.007% HD3 PRO 35 - QD1 ILE 48 12.45 +/- 2.73 3.031% * 0.0795% (0.75 1.00 0.02 0.02) = 0.004% HD2 PRO 86 - QD1 ILE 48 15.03 +/- 4.30 2.847% * 0.0643% (0.61 1.00 0.02 0.02) = 0.003% HB2 SER 85 - QD1 ILE 48 14.04 +/- 3.18 1.324% * 0.0862% (0.82 1.00 0.02 0.02) = 0.002% HB3 SER 77 - QD1 ILE 48 13.89 +/- 3.43 1.146% * 0.0891% (0.84 1.00 0.02 0.02) = 0.002% HB3 SER 88 - QD1 ILE 48 17.62 +/- 3.89 0.855% * 0.0830% (0.78 1.00 0.02 0.02) = 0.001% HA LYS+ 117 - QD1 ILE 48 15.59 +/- 4.57 1.906% * 0.0174% (0.16 1.00 0.02 0.02) = 0.001% Distance limit 3.85 A violated in 0 structures by 0.10 A, kept. Peak 1146 (3.44, 0.39, 14.04 ppm): 6 chemical-shift based assignments, quality = 0.899, support = 5.59, residual support = 97.6: T HA VAL 62 - QD1 ILE 48 4.35 +/- 3.44 39.094% * 52.2879% (0.94 10.00 4.76 19.59) = 51.125% kept T HA ILE 48 - QD1 ILE 48 3.58 +/- 0.61 41.212% * 47.3121% (0.85 10.00 6.47 179.57) = 48.767% kept T HA VAL 40 - QD1 ILE 48 8.15 +/- 2.45 12.222% * 0.3413% (0.62 10.00 0.02 0.02) = 0.104% kept HD3 PRO 31 - QD1 ILE 48 10.66 +/- 3.39 5.116% * 0.0163% (0.29 1.00 0.02 0.02) = 0.002% HA VAL 80 - QD1 ILE 48 12.57 +/- 4.04 1.589% * 0.0320% (0.58 1.00 0.02 0.02) = 0.001% HA1 GLY 71 - QD1 ILE 48 16.30 +/- 2.84 0.768% * 0.0104% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 1147 (2.45, 4.23, 55.31 ppm): 4 chemical-shift based assignments, quality = 0.658, support = 1.76, residual support = 4.46: T HG3 GLU- 45 - HA ALA 42 4.42 +/- 0.85 62.400% * 99.7532% (0.66 10.00 1.76 4.46) = 99.954% kept HB3 PRO 35 - HA ALA 42 11.36 +/- 4.01 19.600% * 0.0727% (0.42 1.00 0.02 0.02) = 0.023% HG2 PRO 112 - HA ALA 42 15.24 +/- 5.20 11.706% * 0.0661% (0.38 1.00 0.02 0.02) = 0.012% HA1 GLY 58 - HA ALA 42 13.16 +/- 3.34 6.294% * 0.1080% (0.63 1.00 0.02 0.02) = 0.011% Distance limit 4.72 A violated in 0 structures by 0.18 A, kept. Peak 1148 (2.22, 4.23, 55.31 ppm): 18 chemical-shift based assignments, quality = 0.617, support = 0.02, residual support = 0.02: HB3 PRO 35 - HA ALA 42 11.36 +/- 4.01 11.999% * 6.5050% (0.63 0.02 0.02) = 13.363% kept HB2 GLU- 50 - HA ALA 42 10.82 +/- 2.99 9.673% * 7.2214% (0.70 0.02 0.02) = 11.958% kept HG2 PRO 112 - HA ALA 42 15.24 +/- 5.20 7.483% * 7.8212% (0.76 0.02 0.02) = 10.020% kept HG3 GLU- 109 - HA ALA 42 20.26 +/- 6.63 5.943% * 7.7536% (0.76 0.02 0.02) = 7.889% kept HB3 PRO 52 - HA ALA 42 14.85 +/- 4.86 5.382% * 7.6679% (0.75 0.02 0.02) = 7.065% kept HG2 GLU- 64 - HA ALA 42 13.04 +/- 3.47 6.148% * 6.6945% (0.65 0.02 0.02) = 7.046% kept HG3 GLU- 18 - HA ALA 42 12.80 +/- 3.39 4.924% * 7.5495% (0.74 0.02 0.02) = 6.364% kept HG3 GLU- 56 - HA ALA 42 16.07 +/- 6.87 7.258% * 5.0606% (0.49 0.02 0.02) = 6.288% kept HG2 GLU- 56 - HA ALA 42 16.13 +/- 6.82 7.329% * 4.1157% (0.40 0.02 0.02) = 5.164% kept HG3 MET 97 - HA ALA 42 14.05 +/- 2.53 4.392% * 6.5342% (0.64 0.02 0.02) = 4.913% kept HG3 GLU- 64 - HA ALA 42 12.64 +/- 3.36 6.638% * 4.1891% (0.41 0.02 0.02) = 4.760% kept HG3 GLU- 10 - HA ALA 42 18.24 +/- 6.33 4.512% * 4.4289% (0.43 0.02 0.02) = 3.421% kept HG3 GLN 16 - HA ALA 42 15.37 +/- 4.19 5.057% * 3.5072% (0.34 0.02 0.02) = 3.036% kept HB3 ASN 15 - HA ALA 42 16.40 +/- 3.83 5.174% * 3.2160% (0.31 0.02 0.02) = 2.849% kept HA1 GLY 58 - HA ALA 42 13.16 +/- 3.34 4.931% * 3.0422% (0.30 0.02 0.02) = 2.568% kept HG3 GLN 102 - HA ALA 42 18.31 +/- 3.84 1.886% * 7.8054% (0.76 0.02 0.02) = 2.521% kept HG3 MET 126 - HA ALA 42 25.66 +/- 5.37 0.670% * 5.6805% (0.55 0.02 0.02) = 0.652% kept HG2 MET 126 - HA ALA 42 26.18 +/- 5.31 0.599% * 1.2070% (0.12 0.02 0.02) = 0.124% kept Distance limit 4.61 A violated in 6 structures by 1.31 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. Peak 1149 (2.05, 0.39, 14.06 ppm): 16 chemical-shift based assignments, quality = 0.532, support = 3.03, residual support = 21.3: HB VAL 62 - QD1 ILE 48 4.53 +/- 3.42 22.829% * 31.0548% (0.33 4.37 19.59) = 47.680% kept HB2 GLU- 45 - QD1 ILE 48 4.84 +/- 1.01 11.703% * 36.2074% (0.94 1.77 24.57) = 28.498% kept HB3 GLU- 45 - QD1 ILE 48 4.75 +/- 1.10 13.463% * 21.7695% (0.47 2.15 24.57) = 19.711% kept HG3 GLU- 64 - QD1 ILE 48 6.09 +/- 2.67 10.980% * 3.6862% (0.30 0.56 3.59) = 2.722% kept HB3 LYS+ 110 - QD1 ILE 48 14.54 +/- 4.79 2.717% * 5.5150% (0.77 0.33 0.02) = 1.008% kept HG2 PRO 112 - QD1 ILE 48 10.99 +/- 4.83 10.291% * 0.2828% (0.65 0.02 0.02) = 0.196% kept HA1 GLY 58 - QD1 ILE 48 6.59 +/- 1.80 12.299% * 0.0598% (0.14 0.02 0.02) = 0.049% HB ILE 101 - QD1 ILE 48 9.35 +/- 3.39 5.737% * 0.1038% (0.24 0.02 0.10) = 0.040% HG3 PRO 86 - QD1 ILE 48 16.36 +/- 4.79 0.896% * 0.4018% (0.92 0.02 0.02) = 0.024% HB3 GLU- 75 - QD1 ILE 48 11.62 +/- 2.67 1.167% * 0.2896% (0.67 0.02 0.02) = 0.023% HB3 GLU- 54 - QD1 ILE 48 12.28 +/- 2.05 1.194% * 0.1867% (0.43 0.02 0.02) = 0.015% HB3 PRO 31 - QD1 ILE 48 12.31 +/- 2.83 1.532% * 0.1158% (0.27 0.02 0.02) = 0.012% HG2 PRO 116 - QD1 ILE 48 14.54 +/- 4.97 3.073% * 0.0563% (0.13 0.02 0.02) = 0.012% HB3 GLU- 107 - QD1 ILE 48 15.56 +/- 4.36 0.919% * 0.0642% (0.15 0.02 0.02) = 0.004% HB3 PRO 35 - QD1 ILE 48 14.25 +/- 3.28 0.878% * 0.0642% (0.15 0.02 0.02) = 0.004% HB3 GLU- 10 - QD1 ILE 48 18.69 +/- 4.66 0.323% * 0.1420% (0.33 0.02 0.02) = 0.003% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 1150 (1.96, 4.28, 55.61 ppm): 12 chemical-shift based assignments, quality = 0.391, support = 2.07, residual support = 6.82: HB2 GLU- 75 - HA LEU 90 12.75 +/- 7.47 20.832% * 72.8078% (0.37 1.00 2.49 8.33) = 81.763% kept HB VAL 13 - HA LEU 90 12.65 +/- 7.46 20.830% * 7.6661% (0.65 1.00 0.15 0.02) = 8.608% kept HB2 GLU- 10 - HA LEU 90 14.43 +/- 5.69 10.932% * 7.2325% (0.18 1.00 0.50 0.02) = 4.262% kept T HB VAL 73 - HA LEU 90 15.78 +/- 8.56 10.165% * 7.1001% (0.45 10.00 0.02 0.02) = 3.891% kept HG3 PRO 31 - HA LEU 90 15.92 +/- 5.77 12.948% * 0.8277% (0.52 1.00 0.02 0.02) = 0.578% kept HG3 PRO 116 - HA LEU 90 18.84 +/- 7.84 8.625% * 1.0245% (0.65 1.00 0.02 0.02) = 0.476% kept HB3 GLU- 109 - HA LEU 90 21.93 +/- 7.85 2.327% * 1.0245% (0.65 1.00 0.02 0.02) = 0.129% kept HG2 PRO 112 - HA LEU 90 17.49 +/- 6.94 5.096% * 0.4316% (0.27 1.00 0.02 0.02) = 0.119% kept HB2 PRO 116 - HA LEU 90 18.58 +/- 7.22 4.440% * 0.2874% (0.18 1.00 0.02 0.02) = 0.069% HB3 LYS+ 55 - HA LEU 90 22.90 +/- 5.53 1.140% * 0.7899% (0.50 1.00 0.02 0.02) = 0.049% HG3 PRO 104 - HA LEU 90 25.32 +/- 5.23 1.271% * 0.6269% (0.40 1.00 0.02 0.02) = 0.043% HB2 LYS+ 108 - HA LEU 90 23.15 +/- 7.00 1.392% * 0.1810% (0.11 1.00 0.02 0.02) = 0.014% Distance limit 4.75 A violated in 2 structures by 0.79 A, kept. Peak 1151 (1.74, 0.39, 14.04 ppm): 5 chemical-shift based assignments, quality = 0.969, support = 6.12, residual support = 179.5: O T HB ILE 48 - QD1 ILE 48 2.41 +/- 0.36 79.217% * 99.7175% (0.97 10.0 10.00 6.12 179.57) = 99.982% kept HB2 LEU 17 - QD1 ILE 48 13.14 +/- 3.86 15.750% * 0.0651% (0.63 1.0 1.00 0.02 0.02) = 0.013% HB3 LEU 23 - QD1 ILE 48 10.02 +/- 1.47 2.886% * 0.0929% (0.90 1.0 1.00 0.02 0.02) = 0.003% HB2 LYS+ 117 - QD1 ILE 48 15.44 +/- 4.54 0.919% * 0.0902% (0.88 1.0 1.00 0.02 0.02) = 0.001% HB2 GLN 16 - QD1 ILE 48 15.10 +/- 3.96 1.227% * 0.0343% (0.33 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 1152 (1.59, 4.29, 55.42 ppm): 9 chemical-shift based assignments, quality = 0.541, support = 0.652, residual support = 0.649: T HB ILE 19 - HA LEU 90 10.83 +/- 2.91 15.643% * 75.3041% (0.52 10.00 0.62 0.63) = 77.487% kept HG LEU 17 - HA LEU 90 9.92 +/- 4.36 22.349% * 10.0834% (0.48 1.00 0.89 1.06) = 14.823% kept HB3 LYS+ 32 - HA LEU 90 13.12 +/- 4.78 7.864% * 13.6617% (0.98 1.00 0.59 0.02) = 7.067% kept HD3 LYS+ 32 - HA LEU 90 13.11 +/- 5.71 14.969% * 0.3002% (0.63 1.00 0.02 0.02) = 0.296% kept HD3 LYS+ 81 - HA LEU 90 15.98 +/- 6.56 12.978% * 0.1583% (0.33 1.00 0.02 0.02) = 0.135% kept HD3 LYS+ 60 - HA LEU 90 22.10 +/- 5.35 4.758% * 0.1908% (0.40 1.00 0.02 0.02) = 0.060% HG2 LYS+ 110 - HA LEU 90 22.25 +/- 7.15 5.600% * 0.1583% (0.33 1.00 0.02 0.02) = 0.058% QB ALA 42 - HA LEU 90 11.47 +/- 4.06 12.114% * 0.0716% (0.15 1.00 0.02 0.02) = 0.057% HG12 ILE 29 - HA LEU 90 17.29 +/- 4.46 3.726% * 0.0716% (0.15 1.00 0.02 0.02) = 0.018% Distance limit 3.48 A violated in 11 structures by 3.57 A, kept. Peak 1153 (1.47, 0.39, 14.05 ppm): 7 chemical-shift based assignments, quality = 0.87, support = 5.35, residual support = 178.1: O T HG13 ILE 48 - QD1 ILE 48 2.14 +/- 0.01 74.312% * 92.8255% (0.87 10.0 10.00 5.39 179.57) = 99.182% kept HB3 LYS+ 44 - QD1 ILE 48 5.23 +/- 1.68 15.909% * 2.3951% (0.59 1.0 1.00 0.76 0.02) = 0.548% kept HG3 LYS+ 60 - QD1 ILE 48 6.76 +/- 2.06 4.075% * 4.5242% (0.71 1.0 1.00 1.20 3.82) = 0.265% kept HG2 PRO 59 - QD1 ILE 48 7.88 +/- 1.68 2.478% * 0.0752% (0.71 1.0 1.00 0.02 0.02) = 0.003% HB3 LEU 67 - QD1 ILE 48 11.11 +/- 2.46 1.344% * 0.1033% (0.97 1.0 1.00 0.02 0.02) = 0.002% HG LEU 90 - QD1 ILE 48 15.98 +/- 4.89 1.592% * 0.0181% (0.17 1.0 1.00 0.02 0.02) = 0.000% QB ALA 70 - QD1 ILE 48 14.56 +/- 1.90 0.291% * 0.0586% (0.55 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 1154 (1.14, 0.40, 14.02 ppm): 7 chemical-shift based assignments, quality = 0.362, support = 2.52, residual support = 9.31: QG2 THR 61 - QD1 ILE 48 3.71 +/- 2.18 44.301% * 60.8044% (0.29 2.89 11.04) = 84.316% kept HG3 LYS+ 32 - QD1 ILE 48 10.86 +/- 3.25 13.841% * 32.7067% (0.79 0.58 0.02) = 14.169% kept HB2 LEU 43 - QD1 ILE 48 7.58 +/- 1.29 7.207% * 3.4423% (0.21 0.23 0.02) = 0.776% kept HD3 LYS+ 111 - QD1 ILE 48 13.34 +/- 5.41 12.254% * 0.9887% (0.68 0.02 0.02) = 0.379% kept HG3 PRO 59 - QD1 ILE 48 7.21 +/- 2.08 11.302% * 0.5598% (0.39 0.02 0.02) = 0.198% kept QB ALA 33 - QD1 ILE 48 11.95 +/- 2.02 2.600% * 1.2880% (0.89 0.02 0.02) = 0.105% kept QG2 THR 106 - QD1 ILE 48 12.71 +/- 4.45 8.495% * 0.2101% (0.15 0.02 0.02) = 0.056% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 1155 (0.95, 0.40, 14.04 ppm): 10 chemical-shift based assignments, quality = 0.869, support = 5.19, residual support = 18.3: QG2 VAL 62 - QD1 ILE 48 2.90 +/- 2.84 57.530% * 78.3485% (0.86 5.48 19.59) = 93.141% kept QG2 ILE 29 - QD1 ILE 48 6.46 +/- 2.20 16.118% * 20.2879% (0.96 1.28 1.27) = 6.757% kept QG2 VAL 99 - QD1 ILE 48 7.26 +/- 2.36 6.010% * 0.3041% (0.92 0.02 0.46) = 0.038% QG2 VAL 73 - QD1 ILE 48 11.60 +/- 2.69 4.056% * 0.3116% (0.94 0.02 0.02) = 0.026% QD1 LEU 17 - QD1 ILE 48 10.37 +/- 2.91 5.143% * 0.1604% (0.48 0.02 0.02) = 0.017% HG3 LYS+ 110 - QD1 ILE 48 14.94 +/- 4.95 6.099% * 0.0577% (0.17 0.02 0.02) = 0.007% QG2 VAL 105 - QD1 ILE 48 11.99 +/- 2.72 1.560% * 0.1477% (0.45 0.02 0.02) = 0.005% QG1 VAL 105 - QD1 ILE 48 12.65 +/- 2.97 1.181% * 0.1733% (0.52 0.02 0.02) = 0.004% HB2 ARG+ 84 - QD1 ILE 48 14.23 +/- 3.47 0.942% * 0.1354% (0.41 0.02 0.02) = 0.003% HG12 ILE 68 - QD1 ILE 48 12.58 +/- 2.16 1.361% * 0.0733% (0.22 0.02 0.02) = 0.002% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 1157 (0.84, 4.28, 55.45 ppm): 10 chemical-shift based assignments, quality = 0.411, support = 2.38, residual support = 9.05: T QD2 LEU 90 - HA LEU 90 2.75 +/- 0.53 35.727% * 42.9536% (0.37 10.00 2.67 13.87) = 59.684% kept T QD2 LEU 17 - HA LEU 90 7.86 +/- 3.81 18.642% * 51.2689% (0.48 10.00 1.84 1.06) = 37.172% kept QD1 LEU 90 - HA LEU 90 3.62 +/- 0.53 18.394% * 3.7905% (0.17 1.00 3.78 13.87) = 2.712% kept QG2 VAL 13 - HA LEU 90 10.50 +/- 5.63 11.743% * 0.4127% (0.86 1.00 0.08 0.02) = 0.188% kept QG1 VAL 13 - HA LEU 90 11.01 +/- 6.02 8.392% * 0.4831% (0.94 1.00 0.09 0.02) = 0.158% kept T QG1 VAL 94 - HA LEU 90 8.44 +/- 2.25 2.457% * 0.8311% (0.72 10.00 0.02 0.02) = 0.079% QD2 LEU 67 - HA LEU 90 12.40 +/- 4.84 3.399% * 0.0200% (0.17 1.00 0.02 0.02) = 0.003% HG2 LYS+ 117 - HA LEU 90 19.09 +/- 8.22 0.535% * 0.1142% (0.99 1.00 0.02 0.02) = 0.002% QD1 ILE 29 - HA LEU 90 15.05 +/- 3.91 0.388% * 0.1083% (0.94 1.00 0.02 0.02) = 0.002% QG2 ILE 100 - HA LEU 90 18.15 +/- 3.74 0.323% * 0.0177% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 1158 (0.71, 0.39, 14.05 ppm): 11 chemical-shift based assignments, quality = 0.805, support = 7.03, residual support = 178.8: QG2 ILE 48 - QD1 ILE 48 2.28 +/- 0.50 57.570% * 95.3104% (0.81 7.06 179.57) = 99.570% kept QG2 ILE 101 - QD1 ILE 48 7.91 +/- 2.69 5.092% * 3.3984% (0.84 0.24 0.10) = 0.314% kept QG1 VAL 40 - QD1 ILE 48 7.41 +/- 3.01 22.272% * 0.2112% (0.63 0.02 0.02) = 0.085% HG3 LYS+ 66 - QD1 ILE 48 8.86 +/- 2.13 7.984% * 0.0908% (0.27 0.02 0.02) = 0.013% QG2 THR 96 - QD1 ILE 48 11.09 +/- 2.51 1.069% * 0.2615% (0.78 0.02 0.02) = 0.005% QD1 ILE 68 - QD1 ILE 48 10.18 +/- 1.63 1.345% * 0.1980% (0.59 0.02 0.02) = 0.005% HG LEU 74 - QD1 ILE 48 12.27 +/- 2.13 0.646% * 0.3201% (0.95 0.02 0.02) = 0.004% QD1 ILE 19 - QD1 ILE 48 9.01 +/- 2.03 1.501% * 0.0646% (0.19 0.02 0.02) = 0.002% QG2 VAL 94 - QD1 ILE 48 11.82 +/- 1.81 0.968% * 0.0504% (0.15 0.02 0.02) = 0.001% QG2 ILE 68 - QD1 ILE 48 11.51 +/- 1.90 0.881% * 0.0504% (0.15 0.02 0.02) = 0.001% HG12 ILE 19 - QD1 ILE 48 11.40 +/- 2.37 0.671% * 0.0442% (0.13 0.02 0.02) = 0.001% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 1160 (0.39, 0.39, 14.04 ppm): 1 diagonal assignment: QD1 ILE 48 - QD1 ILE 48 (0.95) kept Peak 1163 (7.74, 4.23, 55.11 ppm): 5 chemical-shift based assignments, quality = 0.206, support = 3.25, residual support = 17.0: O HN ALA 42 - HA ALA 42 2.88 +/- 0.07 84.850% * 99.8575% (0.21 10.0 3.25 16.96) = 99.993% kept HN ALA 37 - HA ALA 42 10.43 +/- 3.14 13.561% * 0.0396% (0.08 1.0 0.02 0.02) = 0.006% HN SER 124 - HA ALA 42 20.56 +/- 5.23 0.642% * 0.0360% (0.07 1.0 0.02 0.02) = 0.000% HN VAL 125 - HA ALA 42 22.22 +/- 5.33 0.462% * 0.0434% (0.09 1.0 0.02 0.02) = 0.000% HN VAL 13 - HA ALA 42 19.09 +/- 3.99 0.485% * 0.0235% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 1164 (6.79, 4.29, 55.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1174 (6.12, 4.39, 54.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1180 (4.47, 0.80, 12.73 ppm): 9 chemical-shift based assignments, quality = 0.973, support = 5.29, residual support = 86.5: HA ILE 100 - QD1 ILE 100 2.61 +/- 0.75 69.130% * 84.0982% (0.98 5.38 88.06) = 98.226% kept HA GLN 102 - QD1 ILE 100 6.48 +/- 1.48 7.518% * 10.3130% (0.98 0.66 0.02) = 1.310% kept HA GLU- 50 - QD1 ILE 100 9.54 +/- 2.64 5.477% * 4.6080% (0.56 0.52 0.02) = 0.426% kept HA SER 77 - QD1 ILE 100 14.55 +/- 4.97 14.808% * 0.1184% (0.37 0.02 0.02) = 0.030% HA LYS+ 32 - QD1 ILE 100 14.21 +/- 2.79 0.861% * 0.2736% (0.85 0.02 0.02) = 0.004% HA CYS 123 - QD1 ILE 100 17.57 +/- 4.70 0.626% * 0.1184% (0.37 0.02 0.02) = 0.001% HA MET 126 - QD1 ILE 100 22.51 +/- 5.35 0.233% * 0.3092% (0.96 0.02 0.02) = 0.001% HA MET 118 - QD1 ILE 100 17.90 +/- 4.00 0.405% * 0.1184% (0.37 0.02 0.02) = 0.001% HB THR 79 - QD1 ILE 100 15.34 +/- 3.79 0.942% * 0.0427% (0.13 0.02 0.02) = 0.001% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 1196 (0.81, 0.80, 12.76 ppm): 1 diagonal assignment: QD1 ILE 100 - QD1 ILE 100 (0.67) kept Peak 1199 (0.65, 0.81, 12.77 ppm): 3 chemical-shift based assignments, quality = 0.406, support = 2.25, residual support = 11.9: QG2 ILE 101 - QD1 ILE 100 5.11 +/- 1.13 42.118% * 47.0642% (0.14 3.56 22.19) = 52.624% kept QG2 ILE 48 - QD1 ILE 100 7.32 +/- 3.51 33.841% * 52.2386% (0.70 0.79 0.42) = 46.931% kept QG1 VAL 62 - QD1 ILE 100 8.87 +/- 4.13 24.041% * 0.6972% (0.37 0.02 0.02) = 0.445% kept Distance limit 2.96 A violated in 1 structures by 0.77 A, kept. Peak 1230 (9.51, 4.09, 53.22 ppm): 2 chemical-shift based assignments, quality = 0.495, support = 2.0, residual support = 14.5: O HN ALA 70 - HA ALA 70 2.39 +/- 0.18 99.705% * 99.8372% (0.49 10.0 2.00 14.51) = 100.000% kept HE1 TRP 51 - HA ALA 70 22.47 +/- 6.25 0.295% * 0.1628% (0.81 1.0 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 1231 (8.49, 4.22, 53.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1232 (8.38, 4.09, 53.26 ppm): 3 chemical-shift based assignments, quality = 0.584, support = 2.74, residual support = 15.7: O HN GLY 71 - HA ALA 70 3.03 +/- 0.57 97.701% * 99.9235% (0.58 10.0 2.74 15.70) = 99.999% kept HN LYS+ 108 - HA ALA 70 20.74 +/- 6.41 1.265% * 0.0527% (0.31 1.0 0.02 0.02) = 0.001% HN ALA 103 - HA ALA 70 22.68 +/- 6.93 1.034% * 0.0238% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 1233 (6.07, 4.37, 53.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1235 (4.10, 4.09, 53.29 ppm): 1 diagonal assignment: HA ALA 70 - HA ALA 70 (0.91) kept Peak 1237 (1.49, 4.09, 53.26 ppm): 7 chemical-shift based assignments, quality = 0.89, support = 2.31, residual support = 14.5: O T QB ALA 70 - HA ALA 70 2.12 +/- 0.02 92.194% * 99.6955% (0.89 10.0 10.00 2.31 14.51) = 99.996% kept HB2 LYS+ 72 - HA ALA 70 7.16 +/- 1.07 3.088% * 0.0463% (0.41 1.0 1.00 0.02 2.41) = 0.002% HG3 LYS+ 72 - HA ALA 70 7.32 +/- 0.96 2.831% * 0.0352% (0.31 1.0 1.00 0.02 2.41) = 0.001% HB3 LEU 67 - HA ALA 70 9.85 +/- 0.81 0.989% * 0.0463% (0.41 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 44 - HA ALA 70 19.79 +/- 4.62 0.390% * 0.0977% (0.87 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 108 - HA ALA 70 21.07 +/- 6.09 0.360% * 0.0585% (0.52 1.0 1.00 0.02 0.02) = 0.000% HG13 ILE 48 - HA ALA 70 20.48 +/- 3.20 0.148% * 0.0204% (0.18 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 1238 (1.37, 4.23, 53.10 ppm): 9 chemical-shift based assignments, quality = 0.381, support = 1.93, residual support = 7.32: O QB ALA 11 - HA ALA 11 2.13 +/- 0.01 97.058% * 99.4048% (0.38 10.0 1.93 7.32) = 99.998% kept HB3 LEU 17 - HA ALA 11 11.60 +/- 2.17 1.032% * 0.0949% (0.35 1.0 0.02 0.02) = 0.001% HB3 LYS+ 20 - HA ALA 11 16.19 +/- 3.02 0.330% * 0.1026% (0.38 1.0 0.02 0.02) = 0.000% QG2 THR 39 - HA ALA 11 14.75 +/- 3.23 0.475% * 0.0706% (0.26 1.0 0.02 0.02) = 0.000% HG3 LYS+ 81 - HA ALA 11 21.93 +/- 7.08 0.321% * 0.0859% (0.32 1.0 0.02 0.02) = 0.000% HG2 LYS+ 78 - HA ALA 11 21.36 +/- 5.86 0.213% * 0.0892% (0.33 1.0 0.02 0.02) = 0.000% HG3 ARG+ 22 - HA ALA 11 22.35 +/- 3.57 0.112% * 0.0859% (0.32 1.0 0.02 0.02) = 0.000% HG13 ILE 68 - HA ALA 11 23.71 +/- 6.80 0.137% * 0.0501% (0.19 1.0 0.02 0.02) = 0.000% HD3 LYS+ 20 - HA ALA 11 17.56 +/- 3.19 0.321% * 0.0159% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 1239 (8.25, 4.24, 52.81 ppm): 9 chemical-shift based assignments, quality = 0.59, support = 1.31, residual support = 3.24: O HN GLU- 12 - HA ALA 11 2.54 +/- 0.32 88.343% * 98.9278% (0.59 10.0 1.31 3.24) = 99.979% kept HN GLN 16 - HA ALA 11 8.22 +/- 1.91 7.890% * 0.1670% (0.65 1.0 0.02 0.02) = 0.015% HN ASP- 115 - HA ALA 11 21.88 +/- 9.13 1.794% * 0.2067% (0.81 1.0 0.02 0.02) = 0.004% HN ASN 89 - HA ALA 11 16.40 +/- 6.76 0.832% * 0.0644% (0.25 1.0 0.02 0.02) = 0.001% HN LEU 67 - HA ALA 11 21.76 +/- 4.89 0.358% * 0.1265% (0.49 1.0 0.02 0.02) = 0.001% HN LYS+ 81 - HA ALA 11 20.88 +/- 5.55 0.332% * 0.1265% (0.49 1.0 0.02 0.02) = 0.000% HN THR 106 - HA ALA 11 30.99 +/- 6.82 0.087% * 0.2085% (0.81 1.0 0.02 0.02) = 0.000% HN GLY 58 - HA ALA 11 25.30 +/- 4.90 0.153% * 0.1015% (0.40 1.0 0.02 0.02) = 0.000% HN SER 49 - HA ALA 11 22.69 +/- 4.54 0.211% * 0.0711% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 1240 (4.32, 4.31, 52.81 ppm): 1 diagonal assignment: HA ALA 93 - HA ALA 93 (0.88) kept Peak 1241 (4.25, 4.24, 52.85 ppm): 1 diagonal assignment: HA ALA 11 - HA ALA 11 (0.86) kept Peak 1245 (4.08, 4.25, 53.15 ppm): 7 chemical-shift based assignments, quality = 0.273, support = 0.02, residual support = 0.02: T HA THR 24 - HA ALA 11 26.37 +/- 3.57 7.795% * 70.7172% (0.31 10.00 0.02 0.02) = 56.317% kept HB THR 38 - HA ALA 11 15.95 +/- 3.81 31.556% * 4.1028% (0.18 1.00 0.02 0.02) = 13.227% kept HA VAL 125 - HA ALA 11 27.83 +/- 8.60 13.771% * 5.7514% (0.25 1.00 0.02 0.02) = 8.092% kept HB2 SER 49 - HA ALA 11 24.11 +/- 5.10 11.198% * 6.6304% (0.29 1.00 0.02 0.02) = 7.585% kept HB3 SER 49 - HA ALA 11 24.47 +/- 4.86 9.942% * 6.3849% (0.28 1.00 0.02 0.02) = 6.485% kept HA ALA 70 - HA ALA 11 23.86 +/- 7.49 16.908% * 3.0394% (0.13 1.00 0.02 0.02) = 5.250% kept HA LYS+ 63 - HA ALA 11 26.42 +/- 5.61 8.830% * 3.3740% (0.15 1.00 0.02 0.02) = 3.044% kept Distance limit 4.36 A violated in 20 structures by 9.09 A, eliminated. Peak unassigned. Peak 1246 (3.95, 4.26, 53.19 ppm): 3 chemical-shift based assignments, quality = 0.273, support = 0.02, residual support = 0.02: HA1 GLY 114 - HA ALA 11 23.01 +/-10.30 29.119% * 45.5341% (0.32 0.02 0.02) = 44.897% kept HA LEU 74 - HA ALA 11 20.94 +/- 5.82 25.760% * 42.8824% (0.30 0.02 0.02) = 37.405% kept HB THR 96 - HA ALA 11 17.24 +/- 4.20 45.121% * 11.5834% (0.08 0.02 0.02) = 17.698% kept Distance limit 4.97 A violated in 18 structures by 8.81 A, eliminated. Peak unassigned. Peak 1247 (1.39, 4.32, 52.77 ppm): 13 chemical-shift based assignments, quality = 0.39, support = 1.43, residual support = 10.5: O QB ALA 93 - HA ALA 93 2.13 +/- 0.02 60.353% * 88.3878% (0.39 10.0 1.43 10.77) = 97.623% kept HB3 LEU 17 - HA ALA 93 6.74 +/- 3.31 11.701% * 6.4813% (0.18 1.0 2.29 0.50) = 1.388% kept QB ALA 11 - HA ALA 93 10.00 +/- 4.69 13.793% * 3.7725% (0.33 1.0 0.72 0.02) = 0.952% kept QG2 THR 39 - HA ALA 93 10.63 +/- 3.99 4.062% * 0.2279% (0.73 1.0 0.02 0.02) = 0.017% HG2 LYS+ 78 - HA ALA 93 16.65 +/- 5.96 2.062% * 0.1845% (0.59 1.0 0.02 0.02) = 0.007% QB ALA 37 - HA ALA 93 11.14 +/- 3.59 5.066% * 0.0706% (0.22 1.0 0.02 0.02) = 0.007% HD3 LYS+ 20 - HA ALA 93 12.48 +/- 2.42 0.617% * 0.2122% (0.68 1.0 0.02 0.02) = 0.002% HB3 LYS+ 20 - HA ALA 93 11.15 +/- 2.54 0.937% * 0.0954% (0.30 1.0 0.02 0.02) = 0.002% HG13 ILE 68 - HA ALA 93 19.66 +/- 6.83 0.241% * 0.2518% (0.80 1.0 0.02 0.02) = 0.001% HG3 LYS+ 81 - HA ALA 93 16.80 +/- 7.13 0.745% * 0.0392% (0.12 1.0 0.02 0.02) = 0.001% HG LEU 67 - HA ALA 93 16.96 +/- 4.80 0.213% * 0.1139% (0.36 1.0 0.02 0.02) = 0.000% HG13 ILE 100 - HA ALA 93 21.80 +/- 2.46 0.068% * 0.1237% (0.39 1.0 0.02 0.02) = 0.000% HG3 ARG+ 22 - HA ALA 93 17.38 +/- 2.29 0.142% * 0.0392% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 1251 (9.57, 4.37, 52.77 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1253 (8.22, 4.31, 52.69 ppm): 11 chemical-shift based assignments, quality = 0.543, support = 2.91, residual support = 8.63: O HN VAL 94 - HA ALA 93 2.41 +/- 0.19 83.842% * 99.3484% (0.54 10.0 2.91 8.63) = 99.989% kept HN GLU- 12 - HA ALA 93 11.57 +/- 4.72 8.293% * 0.0524% (0.29 1.0 0.02 0.02) = 0.005% HN ALA 11 - HA ALA 93 11.86 +/- 4.24 3.360% * 0.0822% (0.45 1.0 0.02 0.02) = 0.003% HN LYS+ 81 - HA ALA 93 15.62 +/- 6.22 1.276% * 0.0653% (0.36 1.0 0.02 0.02) = 0.001% HN LYS+ 117 - HA ALA 93 18.39 +/- 8.94 1.727% * 0.0299% (0.16 1.0 0.02 0.02) = 0.001% HN GLU- 45 - HA ALA 93 16.41 +/- 3.12 0.524% * 0.0739% (0.40 1.0 0.02 0.02) = 0.000% HN LEU 67 - HA ALA 93 17.02 +/- 4.89 0.444% * 0.0653% (0.36 1.0 0.02 0.02) = 0.000% HN SER 49 - HA ALA 93 18.92 +/- 2.65 0.210% * 0.0934% (0.51 1.0 0.02 0.02) = 0.000% HN GLY 58 - HA ALA 93 22.30 +/- 2.78 0.126% * 0.0782% (0.43 1.0 0.02 0.02) = 0.000% HN VAL 105 - HA ALA 93 25.81 +/- 3.79 0.094% * 0.0965% (0.53 1.0 0.02 0.02) = 0.000% HN THR 106 - HA ALA 93 26.08 +/- 4.73 0.104% * 0.0146% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 1258 (1.43, 4.38, 52.52 ppm): 13 chemical-shift based assignments, quality = 0.123, support = 1.73, residual support = 7.44: O QB ALA 37 - HA ALA 37 2.13 +/- 0.02 78.373% * 78.9745% (0.12 10.0 1.72 7.49) = 97.829% kept QG2 THR 38 - HA ALA 37 5.18 +/- 0.63 6.833% * 19.8987% (0.21 1.0 2.45 5.26) = 2.149% kept QB ALA 93 - HA ALA 37 10.87 +/- 3.41 7.139% * 0.0554% (0.07 1.0 0.02 0.02) = 0.006% QB ALA 91 - HA ALA 37 10.87 +/- 3.64 2.175% * 0.1609% (0.21 1.0 0.02 0.02) = 0.006% HG LEU 90 - HA ALA 37 13.08 +/- 4.96 2.441% * 0.1179% (0.16 1.0 0.02 0.02) = 0.005% HD3 LYS+ 44 - HA ALA 37 11.38 +/- 3.04 1.501% * 0.1536% (0.20 1.0 0.02 0.02) = 0.004% HG LEU 67 - HA ALA 37 17.54 +/- 3.86 0.756% * 0.0609% (0.08 1.0 0.02 0.02) = 0.001% HD3 LYS+ 113 - HA ALA 37 22.68 +/- 5.26 0.119% * 0.1592% (0.21 1.0 0.02 0.02) = 0.000% HG3 LYS+ 113 - HA ALA 37 22.47 +/- 4.96 0.121% * 0.1499% (0.20 1.0 0.02 0.02) = 0.000% HG3 LYS+ 55 - HA ALA 37 21.74 +/- 3.31 0.097% * 0.1567% (0.21 1.0 0.02 0.02) = 0.000% HG13 ILE 100 - HA ALA 37 20.79 +/- 4.52 0.196% * 0.0554% (0.07 1.0 0.02 0.02) = 0.000% HG3 LYS+ 60 - HA ALA 37 20.31 +/- 3.48 0.126% * 0.0284% (0.04 1.0 0.02 0.02) = 0.000% HG2 PRO 59 - HA ALA 37 20.58 +/- 3.48 0.124% * 0.0284% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 1259 (1.11, 4.38, 52.53 ppm): 5 chemical-shift based assignments, quality = 0.167, support = 0.02, residual support = 0.02: QG2 THR 79 - HA ALA 37 13.85 +/- 6.20 29.203% * 37.2870% (0.22 0.02 0.02) = 54.047% kept QG2 THR 61 - HA ALA 37 16.33 +/- 2.67 12.980% * 30.8691% (0.18 0.02 0.02) = 19.888% kept QG2 THR 95 - HA ALA 37 10.73 +/- 1.83 34.453% * 7.9936% (0.05 0.02 0.02) = 13.670% kept HG3 LYS+ 32 - HA ALA 37 14.12 +/- 2.31 19.480% * 10.0720% (0.06 0.02 0.02) = 9.739% kept HD3 LYS+ 111 - HA ALA 37 22.86 +/- 3.70 3.884% * 13.7782% (0.08 0.02 0.02) = 2.656% kept Distance limit 4.48 A violated in 17 structures by 4.15 A, eliminated. Peak unassigned. Peak 1261 (6.74, 0.55, 10.88 ppm): 2 chemical-shift based assignments, quality = 0.812, support = 0.702, residual support = 1.08: HZ3 TRP 51 - QD1 ILE 101 7.01 +/- 2.17 60.220% * 79.1776% (0.80 0.79 1.27) = 85.199% kept QE TYR 83 - QD1 ILE 101 10.47 +/- 4.10 39.780% * 20.8224% (0.91 0.18 0.02) = 14.801% kept Distance limit 4.77 A violated in 6 structures by 1.17 A, kept. Peak 1262 (4.94, 0.55, 10.95 ppm): 3 chemical-shift based assignments, quality = 0.888, support = 6.12, residual support = 146.4: HA ILE 101 - QD1 ILE 101 2.77 +/- 0.46 82.897% * 92.4785% (0.89 6.20 148.65) = 98.476% kept HA HIS+ 98 - QD1 ILE 101 5.78 +/- 1.25 15.972% * 7.4218% (0.63 0.71 1.17) = 1.523% kept HA ALA 33 - QD1 ILE 101 13.77 +/- 2.09 1.131% * 0.0997% (0.30 0.02 0.02) = 0.001% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 1268 (4.21, 0.55, 10.94 ppm): 10 chemical-shift based assignments, quality = 0.62, support = 2.91, residual support = 6.99: T HB3 SER 49 - QD1 ILE 101 6.81 +/- 4.50 27.081% * 90.7344% (0.63 10.00 3.01 7.11) = 93.869% kept HA SER 49 - QD1 ILE 101 7.21 +/- 4.18 20.707% * 5.5528% (0.40 1.00 1.93 7.11) = 4.392% kept HA ASP- 82 - QD1 ILE 101 14.51 +/- 5.68 14.640% * 2.7919% (0.92 1.00 0.42 0.02) = 1.561% kept HA LYS+ 108 - QD1 ILE 101 12.21 +/- 2.99 4.841% * 0.5439% (0.19 1.00 0.39 0.02) = 0.101% kept HA GLU- 109 - QD1 ILE 101 12.70 +/- 2.97 9.709% * 0.0851% (0.59 1.00 0.02 0.02) = 0.032% HA GLU- 18 - QD1 ILE 101 13.05 +/- 2.06 7.743% * 0.0629% (0.43 1.00 0.02 0.02) = 0.019% HA ALA 42 - QD1 ILE 101 12.41 +/- 2.35 6.329% * 0.0478% (0.33 1.00 0.02 0.02) = 0.012% HA GLU- 12 - QD1 ILE 101 19.92 +/- 3.03 1.605% * 0.1258% (0.87 1.00 0.02 0.02) = 0.008% HA GLU- 54 - QD1 ILE 101 13.26 +/- 3.14 5.118% * 0.0278% (0.19 1.00 0.02 0.02) = 0.005% HA GLU- 10 - QD1 ILE 101 19.75 +/- 4.21 2.227% * 0.0278% (0.19 1.00 0.02 0.02) = 0.002% Distance limit 4.39 A violated in 4 structures by 1.11 A, kept. Peak 1271 (2.07, 0.55, 10.97 ppm): 15 chemical-shift based assignments, quality = 0.958, support = 6.26, residual support = 141.8: O HB ILE 101 - QD1 ILE 101 2.67 +/- 0.50 48.328% * 85.4582% (0.97 10.0 6.45 148.65) = 95.350% kept HB3 GLU- 75 - QD1 ILE 101 10.72 +/- 4.32 15.254% * 10.7050% (0.88 1.0 2.74 2.89) = 3.770% kept HG3 GLU- 64 - QD1 ILE 101 9.89 +/- 5.02 11.877% * 2.1496% (0.49 1.0 1.00 0.02) = 0.589% kept HG2 GLU- 64 - QD1 ILE 101 10.11 +/- 5.53 11.929% * 0.9266% (0.17 1.0 1.23 0.02) = 0.255% kept HB VAL 62 - QD1 ILE 101 10.16 +/- 3.42 2.918% * 0.4016% (0.99 1.0 0.09 0.02) = 0.027% HG2 PRO 112 - QD1 ILE 101 11.23 +/- 3.54 2.049% * 0.0649% (0.73 1.0 0.02 0.02) = 0.003% HB3 LYS+ 120 - QD1 ILE 101 14.47 +/- 4.83 0.882% * 0.0756% (0.86 1.0 0.02 0.02) = 0.002% HB2 GLU- 45 - QD1 ILE 101 10.77 +/- 2.80 1.297% * 0.0391% (0.44 1.0 0.02 0.02) = 0.001% HA1 GLY 58 - QD1 ILE 101 8.56 +/- 2.61 2.737% * 0.0144% (0.16 1.0 0.02 0.02) = 0.001% HB2 LYS+ 110 - QD1 ILE 101 13.70 +/- 2.32 0.568% * 0.0358% (0.41 1.0 0.02 0.02) = 0.000% HD3 LYS+ 110 - QD1 ILE 101 14.66 +/- 2.54 0.451% * 0.0424% (0.48 1.0 0.02 0.02) = 0.000% HG3 PRO 86 - QD1 ILE 101 16.55 +/- 4.36 0.790% * 0.0194% (0.22 1.0 0.02 0.02) = 0.000% HB2 MET 118 - QD1 ILE 101 16.16 +/- 4.91 0.463% * 0.0194% (0.22 1.0 0.02 0.02) = 0.000% HB VAL 125 - QD1 ILE 101 19.31 +/- 3.49 0.193% * 0.0297% (0.34 1.0 0.02 0.02) = 0.000% HB3 PRO 35 - QD1 ILE 101 16.95 +/- 2.18 0.265% * 0.0182% (0.21 1.0 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 1272 (1.63, 0.55, 10.95 ppm): 9 chemical-shift based assignments, quality = 0.925, support = 5.34, residual support = 148.6: O T HG12 ILE 101 - QD1 ILE 101 2.14 +/- 0.02 68.968% * 99.4324% (0.93 10.0 10.00 5.34 148.65) = 99.961% kept HG LEU 23 - QD1 ILE 101 6.30 +/- 2.91 17.909% * 0.1030% (0.96 1.0 1.00 0.02 0.61) = 0.027% HB3 ARG+ 22 - QD1 ILE 101 7.31 +/- 3.31 7.475% * 0.0512% (0.48 1.0 1.00 0.02 0.02) = 0.006% HB ILE 68 - QD1 ILE 101 12.98 +/- 5.27 1.500% * 0.0970% (0.90 1.0 1.00 0.02 0.02) = 0.002% HG3 LYS+ 78 - QD1 ILE 101 14.22 +/- 4.88 1.448% * 0.0722% (0.67 1.0 1.00 0.02 0.02) = 0.002% HG LEU 43 - QD1 ILE 101 10.40 +/- 2.20 0.988% * 0.0970% (0.90 1.0 1.00 0.02 0.02) = 0.001% HB VAL 122 - QD1 ILE 101 13.57 +/- 3.16 0.536% * 0.0970% (0.90 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 110 - QD1 ILE 101 14.02 +/- 2.76 0.378% * 0.0359% (0.33 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 32 - QD1 ILE 101 12.43 +/- 2.58 0.799% * 0.0142% (0.13 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 1273 (1.27, 0.55, 10.96 ppm): 5 chemical-shift based assignments, quality = 0.75, support = 5.39, residual support = 148.6: O T HG13 ILE 101 - QD1 ILE 101 2.14 +/- 0.02 94.221% * 99.5951% (0.75 10.0 10.00 5.39 148.65) = 99.994% kept HB3 LEU 74 - QD1 ILE 101 11.93 +/- 3.99 1.837% * 0.1258% (0.95 1.0 1.00 0.02 0.02) = 0.002% HG2 LYS+ 32 - QD1 ILE 101 11.70 +/- 2.66 1.569% * 0.1300% (0.98 1.0 1.00 0.02 0.02) = 0.002% HG2 LYS+ 81 - QD1 ILE 101 15.75 +/- 5.23 1.058% * 0.1089% (0.82 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 55 - QD1 ILE 101 12.22 +/- 3.26 1.316% * 0.0402% (0.30 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 1274 (1.00, 0.55, 10.95 ppm): 1 chemical-shift based assignment, quality = 0.975, support = 1.2, residual support = 5.04: T QG1 VAL 99 - QD1 ILE 101 3.19 +/- 0.70 100.000% *100.0000% (0.97 10.00 1.20 5.04) = 100.000% kept Distance limit 3.73 A violated in 0 structures by 0.07 A, kept. Peak 1275 (0.72, 0.55, 10.95 ppm): 7 chemical-shift based assignments, quality = 0.744, support = 5.78, residual support = 136.2: QG2 ILE 101 - QD1 ILE 101 2.39 +/- 0.68 50.668% * 76.6388% (0.75 6.20 148.65) = 91.611% kept QG2 ILE 48 - QD1 ILE 101 6.57 +/- 2.64 17.970% * 15.2719% (0.77 1.21 0.10) = 6.474% kept HG3 LYS+ 66 - QD1 ILE 101 9.82 +/- 5.01 10.827% * 7.0345% (0.44 0.96 1.53) = 1.797% kept QD1 ILE 68 - QD1 ILE 101 10.38 +/- 3.62 8.372% * 0.2612% (0.79 0.02 0.02) = 0.052% QG2 THR 96 - QD1 ILE 101 8.62 +/- 1.86 7.215% * 0.1978% (0.60 0.02 0.02) = 0.034% QG1 VAL 40 - QD1 ILE 101 10.34 +/- 3.52 3.926% * 0.2725% (0.83 0.02 0.02) = 0.025% HG LEU 74 - QD1 ILE 101 12.04 +/- 4.13 1.022% * 0.3233% (0.98 0.02 0.02) = 0.008% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 1276 (0.55, 0.55, 10.95 ppm): 1 diagonal assignment: QD1 ILE 101 - QD1 ILE 101 (0.96) kept Peak 1278 (6.27, 4.28, 10.95 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1280 (0.93, 0.92, 10.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1281 (5.06, 3.93, 51.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1282 (5.04, 3.84, 51.32 ppm): 2 chemical-shift based assignments, quality = 0.357, support = 0.02, residual support = 0.02: HA PHE 34 - HD3 PRO 86 14.35 +/- 5.00 58.808% * 68.3907% (0.41 0.02 0.02) = 75.544% kept HA PHE 34 - HD3 PRO 116 18.58 +/- 4.72 41.192% * 31.6093% (0.19 0.02 0.02) = 24.456% kept Distance limit 4.56 A violated in 19 structures by 8.00 A, eliminated. Peak unassigned. Peak 1283 (4.85, 3.88, 51.10 ppm): 9 chemical-shift based assignments, quality = 0.899, support = 4.94, residual support = 14.8: O HA ASP- 115 - HD2 PRO 116 2.90 +/- 0.27 75.309% * 99.5341% (0.90 10.0 4.94 14.85) = 99.980% kept HA ASP- 115 - HD2 PRO 86 18.41 +/- 6.30 13.332% * 0.0753% (0.68 1.0 0.02 0.02) = 0.013% HA THR 96 - HD3 PRO 35 12.26 +/- 2.07 1.373% * 0.0821% (0.74 1.0 0.02 0.02) = 0.002% HA THR 96 - HD2 PRO 116 19.23 +/- 5.22 1.058% * 0.1043% (0.94 1.0 0.02 0.02) = 0.001% HA THR 96 - HD2 PRO 86 15.57 +/- 4.10 1.364% * 0.0789% (0.71 1.0 0.02 0.02) = 0.001% HA ILE 19 - HD3 PRO 35 7.90 +/- 1.25 5.046% * 0.0145% (0.13 1.0 0.02 3.44) = 0.001% HA ASP- 115 - HD3 PRO 35 19.01 +/- 4.64 0.528% * 0.0784% (0.71 1.0 0.02 0.02) = 0.001% HA ILE 19 - HD2 PRO 86 13.85 +/- 3.92 1.525% * 0.0139% (0.13 1.0 0.02 0.02) = 0.000% HA ILE 19 - HD2 PRO 116 18.19 +/- 3.98 0.464% * 0.0184% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 1285 (3.86, 3.88, 51.10 ppm): 3 diagonal assignments: HD2 PRO 116 - HD2 PRO 116 (0.36) kept HD3 PRO 35 - HD3 PRO 35 (0.34) kept HD2 PRO 86 - HD2 PRO 86 (0.23) kept Peak 1286 (2.04, 3.88, 51.12 ppm): 48 chemical-shift based assignments, quality = 0.62, support = 3.68, residual support = 12.3: O HG3 PRO 86 - HD2 PRO 86 2.65 +/- 0.29 25.998% * 58.3115% (0.75 10.0 1.00 3.36 7.39) = 69.597% kept O HG2 PRO 116 - HD2 PRO 116 2.82 +/- 0.22 21.375% * 27.3747% (0.35 10.0 1.00 4.86 26.38) = 26.863% kept O T HB3 PRO 35 - HD3 PRO 35 3.89 +/- 0.17 8.186% * 8.5110% (0.11 10.0 10.00 1.00 1.24) = 3.199% kept T HB2 GLU- 45 - HD3 PRO 35 12.86 +/- 4.15 7.949% * 0.4567% (0.59 1.0 10.00 0.02 0.15) = 0.167% kept T HB3 GLU- 45 - HD3 PRO 35 12.86 +/- 4.10 1.307% * 0.5253% (0.67 1.0 10.00 0.02 0.15) = 0.032% HB3 LYS+ 110 - HD2 PRO 116 11.91 +/- 3.87 7.711% * 0.0728% (0.93 1.0 1.00 0.02 0.02) = 0.026% T HG2 PRO 112 - HD2 PRO 116 8.30 +/- 1.57 1.171% * 0.4757% (0.61 1.0 10.00 0.02 0.02) = 0.026% HG3 PRO 86 - HD3 PRO 35 15.63 +/- 5.76 7.739% * 0.0595% (0.76 1.0 1.00 0.02 0.02) = 0.021% T HB2 GLU- 45 - HD2 PRO 116 18.11 +/- 6.88 0.702% * 0.5296% (0.68 1.0 10.00 0.02 0.02) = 0.017% T HB3 GLU- 45 - HD2 PRO 116 17.95 +/- 6.77 0.515% * 0.6092% (0.78 1.0 10.00 0.02 0.02) = 0.014% T HG2 PRO 112 - HD3 PRO 35 17.93 +/- 3.79 0.285% * 0.4101% (0.53 1.0 10.00 0.02 0.02) = 0.005% T HB3 GLU- 54 - HD3 PRO 35 21.02 +/- 5.18 0.209% * 0.5036% (0.65 1.0 10.00 0.02 0.02) = 0.005% T HB3 GLU- 54 - HD2 PRO 116 24.02 +/- 7.31 0.126% * 0.5840% (0.75 1.0 10.00 0.02 0.02) = 0.003% HB3 GLU- 10 - HD3 PRO 35 12.34 +/- 4.92 1.563% * 0.0432% (0.55 1.0 1.00 0.02 0.02) = 0.003% T HG2 PRO 112 - HD2 PRO 86 17.39 +/- 3.47 0.159% * 0.4020% (0.52 1.0 10.00 0.02 0.02) = 0.003% HB3 GLU- 75 - HD2 PRO 116 12.80 +/- 4.14 1.045% * 0.0439% (0.56 1.0 1.00 0.02 0.02) = 0.002% HB2 GLU- 18 - HD3 PRO 35 8.07 +/- 2.22 2.426% * 0.0124% (0.16 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 112 - HD2 PRO 116 8.14 +/- 1.93 2.356% * 0.0128% (0.16 1.0 1.00 0.02 0.02) = 0.001% T HB3 PRO 35 - HD2 PRO 86 15.49 +/- 5.22 0.327% * 0.0834% (0.11 1.0 10.00 0.02 0.02) = 0.001% HB2 GLU- 45 - HD2 PRO 86 16.86 +/- 6.10 0.598% * 0.0448% (0.57 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 75 - HD3 PRO 35 15.27 +/- 3.71 0.679% * 0.0378% (0.49 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 45 - HD2 PRO 86 17.00 +/- 5.96 0.445% * 0.0515% (0.66 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 10 - HD2 PRO 86 18.19 +/- 6.99 0.493% * 0.0423% (0.54 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 10 - HD2 PRO 116 21.87 +/- 8.65 0.398% * 0.0501% (0.64 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 64 - HD2 PRO 116 15.44 +/- 6.01 0.898% * 0.0188% (0.24 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 75 - HD2 PRO 86 12.43 +/- 3.30 0.446% * 0.0371% (0.48 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 86 - HD2 PRO 116 20.70 +/- 5.67 0.218% * 0.0690% (0.89 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 31 - HD2 PRO 86 16.93 +/- 4.84 0.375% * 0.0374% (0.48 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 64 - HD2 PRO 86 18.36 +/- 6.52 0.765% * 0.0159% (0.20 1.0 1.00 0.02 0.24) = 0.001% HB3 GLU- 54 - HD2 PRO 86 22.05 +/- 7.26 0.243% * 0.0494% (0.63 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 110 - HD2 PRO 86 21.39 +/- 4.81 0.177% * 0.0615% (0.79 1.0 1.00 0.02 0.02) = 0.001% T HB3 PRO 35 - HD2 PRO 116 20.88 +/- 5.39 0.091% * 0.0987% (0.13 1.0 10.00 0.02 0.02) = 0.000% HB3 PRO 31 - HD2 PRO 116 18.57 +/- 5.14 0.194% * 0.0442% (0.57 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HD3 PRO 35 12.96 +/- 0.97 0.223% * 0.0381% (0.49 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - HD3 PRO 35 18.48 +/- 6.11 0.277% * 0.0236% (0.30 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 18 - HD2 PRO 86 13.98 +/- 5.20 0.427% * 0.0122% (0.16 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - HD2 PRO 86 19.06 +/- 5.37 0.225% * 0.0231% (0.30 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 110 - HD3 PRO 35 22.01 +/- 4.09 0.067% * 0.0627% (0.81 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HD2 PRO 116 19.10 +/- 6.04 0.350% * 0.0099% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 107 - HD2 PRO 116 18.28 +/- 3.71 0.113% * 0.0300% (0.38 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 112 - HD3 PRO 35 18.07 +/- 4.06 0.278% * 0.0110% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 18 - HD2 PRO 116 18.29 +/- 5.58 0.197% * 0.0144% (0.19 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 112 - HD2 PRO 86 17.65 +/- 3.56 0.208% * 0.0108% (0.14 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 64 - HD3 PRO 35 19.00 +/- 3.47 0.104% * 0.0162% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 107 - HD2 PRO 86 24.34 +/- 5.08 0.057% * 0.0253% (0.33 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HD2 PRO 86 19.32 +/- 5.38 0.156% * 0.0083% (0.11 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HD3 PRO 35 18.21 +/- 3.46 0.115% * 0.0085% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 107 - HD3 PRO 35 25.85 +/- 4.93 0.036% * 0.0259% (0.33 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 1287 (4.85, 3.83, 51.08 ppm): 9 chemical-shift based assignments, quality = 0.893, support = 2.87, residual support = 14.8: O HA ASP- 115 - HD3 PRO 116 2.62 +/- 0.16 82.985% * 99.6558% (0.89 10.0 2.87 14.85) = 99.989% kept HA ASP- 115 - HD3 PRO 86 18.85 +/- 6.57 8.208% * 0.0682% (0.61 1.0 0.02 0.02) = 0.007% HA ASP- 115 - HD3 PRO 112 9.38 +/- 1.88 3.605% * 0.0309% (0.28 1.0 0.02 0.02) = 0.001% HA THR 96 - HD3 PRO 116 19.18 +/- 5.61 0.966% * 0.1044% (0.94 1.0 0.02 0.02) = 0.001% HA THR 96 - HD3 PRO 86 15.84 +/- 3.99 1.113% * 0.0715% (0.64 1.0 0.02 0.02) = 0.001% HA THR 96 - HD3 PRO 112 17.31 +/- 3.96 0.759% * 0.0324% (0.29 1.0 0.02 0.02) = 0.000% HA ILE 19 - HD3 PRO 86 14.04 +/- 3.72 1.369% * 0.0126% (0.11 1.0 0.02 0.02) = 0.000% HA ILE 19 - HD3 PRO 116 18.05 +/- 4.47 0.411% * 0.0184% (0.17 1.0 0.02 0.02) = 0.000% HA ILE 19 - HD3 PRO 112 16.94 +/- 2.95 0.584% * 0.0057% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 1288 (4.60, 3.80, 50.88 ppm): 9 chemical-shift based assignments, quality = 0.613, support = 0.02, residual support = 0.02: HA ASP- 25 - HD3 PRO 112 19.80 +/- 6.92 11.922% * 39.3602% (0.97 0.02 0.02) = 38.879% kept HA LYS+ 72 - HD3 PRO 112 13.67 +/- 6.11 20.852% * 20.8932% (0.52 0.02 0.02) = 36.096% kept HA LYS+ 72 - HD3 PRO 116 15.27 +/- 3.88 12.202% * 8.5327% (0.21 0.02 0.02) = 8.627% kept HA ASP- 25 - HD3 PRO 116 23.90 +/- 6.53 3.915% * 16.0746% (0.40 0.02 0.02) = 5.214% kept HA LYS+ 78 - HD3 PRO 112 15.88 +/- 5.27 11.600% * 5.3744% (0.13 0.02 0.02) = 5.165% kept HA LYS+ 72 - HD3 PRO 86 17.16 +/- 4.46 12.819% * 2.4100% (0.06 0.02 0.02) = 2.560% kept HA LYS+ 78 - HD3 PRO 116 16.56 +/- 4.41 8.915% * 2.1949% (0.05 0.02 0.02) = 1.621% kept HA ASP- 25 - HD3 PRO 86 24.62 +/- 4.43 2.849% * 4.5401% (0.11 0.02 0.02) = 1.072% kept HA LYS+ 78 - HD3 PRO 86 13.09 +/- 2.40 14.925% * 0.6199% (0.02 0.02 0.02) = 0.767% kept Distance limit 3.72 A violated in 20 structures by 4.98 A, eliminated. Peak unassigned. Peak 1296 (3.82, 3.81, 50.96 ppm): 3 diagonal assignments: HD3 PRO 116 - HD3 PRO 116 (0.79) kept HD3 PRO 112 - HD3 PRO 112 (0.45) kept HD3 PRO 86 - HD3 PRO 86 (0.31) kept Peak 1297 (3.80, 3.62, 50.82 ppm): 5 chemical-shift based assignments, quality = 0.935, support = 3.87, residual support = 46.6: O HD3 PRO 112 - HD2 PRO 112 1.75 +/- 0.00 98.341% * 99.8054% (0.94 10.0 3.87 46.62) = 99.999% kept HD3 PRO 116 - HD2 PRO 112 9.98 +/- 2.17 1.078% * 0.0388% (0.36 1.0 0.02 0.02) = 0.000% HB3 SER 41 - HD2 PRO 112 18.01 +/- 5.01 0.251% * 0.0864% (0.81 1.0 0.02 0.02) = 0.000% HD3 PRO 86 - HD2 PRO 112 19.08 +/- 3.56 0.121% * 0.0464% (0.43 1.0 0.02 0.02) = 0.000% HA2 GLY 92 - HD2 PRO 112 20.03 +/- 6.26 0.208% * 0.0230% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 2.54 A violated in 0 structures by 0.00 A, kept. Peak 1300 (3.63, 3.80, 50.86 ppm): 3 chemical-shift based assignments, quality = 0.843, support = 3.87, residual support = 46.6: O T HD2 PRO 112 - HD3 PRO 112 1.75 +/- 0.00 98.795% * 99.5859% (0.84 10.0 10.00 3.87 46.62) = 99.996% kept T HD2 PRO 112 - HD3 PRO 116 9.98 +/- 2.17 1.083% * 0.3285% (0.28 1.0 10.00 0.02 0.02) = 0.004% T HD2 PRO 112 - HD3 PRO 86 19.08 +/- 3.56 0.122% * 0.0856% (0.07 1.0 10.00 0.02 0.02) = 0.000% Distance limit 2.61 A violated in 0 structures by 0.00 A, kept. Peak 1301 (3.63, 3.62, 50.84 ppm): 1 diagonal assignment: HD2 PRO 112 - HD2 PRO 112 (0.96) kept Peak 1306 (3.47, 3.46, 50.89 ppm): 1 diagonal assignment: HD3 PRO 31 - HD3 PRO 31 (0.92) kept Peak 1310 (2.31, 3.88, 51.09 ppm): 27 chemical-shift based assignments, quality = 0.686, support = 3.05, residual support = 12.0: O T HB3 PRO 116 - HD2 PRO 116 3.74 +/- 0.28 18.679% * 29.0423% (0.78 10.0 10.00 4.57 26.38) = 32.390% kept O T HB3 PRO 86 - HD2 PRO 86 3.79 +/- 0.26 17.858% * 25.9686% (0.70 10.0 10.00 3.53 7.39) = 27.689% kept O T HB3 PRO 35 - HD3 PRO 35 3.89 +/- 0.17 16.140% * 25.9572% (0.70 10.0 10.00 1.00 1.24) = 25.014% kept O T HB2 PRO 86 - HD2 PRO 86 3.97 +/- 0.17 15.341% * 16.0689% (0.43 10.0 10.00 2.34 7.39) = 14.718% kept T HG2 PRO 112 - HD2 PRO 116 8.30 +/- 1.57 2.870% * 0.3274% (0.88 1.0 10.00 0.02 0.02) = 0.056% T HB3 PRO 86 - HD3 PRO 35 16.06 +/- 5.73 2.816% * 0.2545% (0.69 1.0 10.00 0.02 0.02) = 0.043% T HB2 PRO 86 - HD3 PRO 35 16.16 +/- 5.93 2.514% * 0.1575% (0.42 1.0 10.00 0.02 0.02) = 0.024% T HB3 PRO 35 - HD2 PRO 86 15.49 +/- 5.22 0.960% * 0.2648% (0.71 1.0 10.00 0.02 0.02) = 0.015% T HG2 PRO 112 - HD3 PRO 35 17.93 +/- 3.79 0.620% * 0.2344% (0.63 1.0 10.00 0.02 0.02) = 0.009% T HB3 PRO 116 - HD3 PRO 35 18.85 +/- 5.86 0.536% * 0.2079% (0.56 1.0 10.00 0.02 0.02) = 0.007% HB2 TYR 83 - HD2 PRO 116 15.73 +/- 4.76 6.282% * 0.0177% (0.48 1.0 1.00 0.02 0.02) = 0.007% T HB3 PRO 86 - HD2 PRO 116 21.37 +/- 5.30 0.262% * 0.3555% (0.96 1.0 10.00 0.02 0.02) = 0.006% T HB3 PRO 116 - HD2 PRO 86 19.06 +/- 5.42 0.383% * 0.2121% (0.57 1.0 10.00 0.02 0.02) = 0.005% T HB3 PRO 35 - HD2 PRO 116 20.88 +/- 5.39 0.219% * 0.3625% (0.98 1.0 10.00 0.02 0.02) = 0.005% T HG2 PRO 112 - HD2 PRO 86 17.39 +/- 3.47 0.281% * 0.2392% (0.65 1.0 10.00 0.02 0.02) = 0.004% T HB2 PRO 86 - HD2 PRO 116 21.79 +/- 5.50 0.252% * 0.2200% (0.59 1.0 10.00 0.02 0.02) = 0.003% HB2 LYS+ 44 - HD3 PRO 35 11.23 +/- 3.06 3.660% * 0.0058% (0.16 1.0 1.00 0.02 0.02) = 0.001% HB2 TYR 83 - HD2 PRO 86 8.63 +/- 1.02 1.602% * 0.0129% (0.35 1.0 1.00 0.02 0.02) = 0.001% HA1 GLY 58 - HD2 PRO 116 19.10 +/- 6.04 0.976% * 0.0201% (0.54 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 44 - HD2 PRO 116 17.18 +/- 6.53 2.080% * 0.0081% (0.22 1.0 1.00 0.02 0.02) = 0.001% HG2 GLU- 64 - HD2 PRO 116 15.30 +/- 6.20 2.056% * 0.0061% (0.16 1.0 1.00 0.02 0.02) = 0.001% HB2 TYR 83 - HD3 PRO 35 14.97 +/- 3.57 0.622% * 0.0126% (0.34 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HD2 PRO 86 18.45 +/- 6.46 1.635% * 0.0044% (0.12 1.0 1.00 0.02 0.24) = 0.000% HA1 GLY 58 - HD3 PRO 35 18.21 +/- 3.46 0.278% * 0.0144% (0.39 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HD2 PRO 86 19.32 +/- 5.38 0.266% * 0.0147% (0.40 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HD2 PRO 86 15.64 +/- 5.03 0.624% * 0.0059% (0.16 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HD3 PRO 35 19.17 +/- 3.40 0.186% * 0.0043% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 1311 (2.30, 3.82, 51.00 ppm): 30 chemical-shift based assignments, quality = 0.616, support = 4.7, residual support = 34.1: O HG2 PRO 112 - HD3 PRO 112 2.53 +/- 0.29 34.938% * 24.9937% (0.60 10.0 1.00 5.28 46.62) = 54.622% kept O HB3 PRO 116 - HD3 PRO 116 3.97 +/- 0.09 9.335% * 38.6905% (0.93 10.0 1.00 4.08 26.38) = 22.593% kept O HB3 PRO 86 - HD3 PRO 86 3.80 +/- 0.25 11.397% * 14.9855% (0.36 10.0 1.00 3.46 7.39) = 10.683% kept O HB2 PRO 86 - HD3 PRO 86 3.98 +/- 0.13 9.301% * 16.2336% (0.39 10.0 1.00 4.38 7.39) = 9.445% kept O HB3 PRO 112 - HD3 PRO 112 3.96 +/- 0.18 9.929% * 4.1894% (0.10 10.0 1.00 4.00 46.62) = 2.602% kept T HG2 PRO 112 - HD3 PRO 116 8.87 +/- 1.62 1.619% * 0.3618% (0.87 1.0 10.00 0.02 0.02) = 0.037% HB2 TYR 83 - HD3 PRO 116 15.34 +/- 4.74 5.624% * 0.0098% (0.24 1.0 1.00 0.02 0.02) = 0.003% HB3 PRO 116 - HD3 PRO 112 11.15 +/- 2.85 1.735% * 0.0267% (0.64 1.0 1.00 0.02 0.02) = 0.003% HB2 LYS+ 44 - HD3 PRO 116 17.19 +/- 6.40 2.084% * 0.0177% (0.43 1.0 1.00 0.02 0.02) = 0.002% HB3 PRO 35 - HD3 PRO 86 15.38 +/- 5.45 1.663% * 0.0187% (0.45 1.0 1.00 0.02 0.02) = 0.002% T HG2 PRO 112 - HD3 PRO 86 17.83 +/- 3.42 0.170% * 0.1716% (0.41 1.0 10.00 0.02 0.02) = 0.002% HG2 GLU- 64 - HD3 PRO 112 12.63 +/- 5.72 3.399% * 0.0056% (0.13 1.0 1.00 0.02 0.28) = 0.001% HB3 PRO 112 - HD3 PRO 116 7.67 +/- 1.68 2.516% * 0.0061% (0.15 1.0 1.00 0.02 0.02) = 0.001% HG2 GLU- 64 - HD3 PRO 116 15.74 +/- 5.83 0.862% * 0.0081% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HD3 PRO 116 19.31 +/- 5.78 0.298% * 0.0213% (0.51 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HD3 PRO 112 15.37 +/- 5.39 0.495% * 0.0122% (0.29 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HD3 PRO 112 16.14 +/- 4.61 0.369% * 0.0147% (0.35 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 86 - HD3 PRO 116 21.56 +/- 5.61 0.155% * 0.0342% (0.82 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 86 - HD3 PRO 116 21.14 +/- 5.38 0.163% * 0.0316% (0.76 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 35 - HD3 PRO 116 20.49 +/- 5.65 0.129% * 0.0395% (0.95 1.0 1.00 0.02 0.02) = 0.000% HB2 TYR 83 - HD3 PRO 86 8.98 +/- 1.16 1.081% * 0.0047% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 116 - HD3 PRO 86 19.49 +/- 5.68 0.231% * 0.0183% (0.44 1.0 1.00 0.02 0.02) = 0.000% HB2 TYR 83 - HD3 PRO 112 14.25 +/- 4.64 0.604% * 0.0068% (0.16 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HD3 PRO 86 18.53 +/- 6.40 0.882% * 0.0038% (0.09 1.0 1.00 0.02 0.24) = 0.000% HB3 PRO 35 - HD3 PRO 112 21.47 +/- 3.92 0.119% * 0.0273% (0.66 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HD3 PRO 86 15.57 +/- 4.90 0.348% * 0.0084% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 86 - HD3 PRO 112 21.20 +/- 4.06 0.090% * 0.0237% (0.57 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 86 - HD3 PRO 112 20.65 +/- 4.00 0.096% * 0.0218% (0.52 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HD3 PRO 86 19.52 +/- 5.11 0.131% * 0.0101% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 112 - HD3 PRO 86 18.31 +/- 4.01 0.240% * 0.0029% (0.07 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 1312 (2.02, 3.81, 50.97 ppm): 48 chemical-shift based assignments, quality = 0.642, support = 3.52, residual support = 33.3: O T HG2 PRO 116 - HD3 PRO 116 2.38 +/- 0.20 18.436% * 34.6993% (0.84 10.0 10.00 3.46 26.38) = 39.523% kept O HG3 PRO 112 - HD3 PRO 112 2.66 +/- 0.29 14.651% * 29.1195% (0.70 10.0 1.00 3.00 46.62) = 26.357% kept O HG2 PRO 112 - HD3 PRO 112 2.53 +/- 0.29 16.665% * 19.8497% (0.48 10.0 1.00 5.28 46.62) = 20.436% kept O T HG2 PRO 86 - HD3 PRO 86 2.66 +/- 0.29 14.950% * 10.7186% (0.26 10.0 10.00 1.62 7.39) = 9.900% kept O T HG3 PRO 86 - HD3 PRO 86 2.53 +/- 0.28 16.418% * 3.6807% (0.09 10.0 10.00 3.29 7.39) = 3.733% kept T HG3 PRO 112 - HD3 PRO 116 8.82 +/- 2.07 1.105% * 0.3017% (0.73 1.0 10.00 0.02 0.02) = 0.021% T HG2 PRO 112 - HD3 PRO 116 8.87 +/- 1.62 0.584% * 0.2056% (0.50 1.0 10.00 0.02 0.02) = 0.007% HB3 LYS+ 110 - HD3 PRO 112 6.01 +/- 1.57 2.867% * 0.0151% (0.36 1.0 1.00 0.02 0.02) = 0.003% HB3 GLU- 45 - HD3 PRO 112 15.06 +/- 6.82 1.459% * 0.0257% (0.62 1.0 1.00 0.02 2.57) = 0.002% HB3 MET 118 - HD3 PRO 116 6.61 +/- 1.26 1.154% * 0.0278% (0.67 1.0 1.00 0.02 0.02) = 0.002% T HG2 PRO 86 - HD3 PRO 116 20.52 +/- 5.74 0.115% * 0.2525% (0.61 1.0 10.00 0.02 0.02) = 0.002% HB3 LYS+ 110 - HD3 PRO 116 12.82 +/- 3.85 1.358% * 0.0156% (0.38 1.0 1.00 0.02 0.02) = 0.001% HB2 HIS+ 14 - HD3 PRO 86 16.95 +/- 6.46 1.682% * 0.0118% (0.28 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 75 - HD3 PRO 112 10.39 +/- 5.50 1.479% * 0.0134% (0.32 1.0 1.00 0.02 4.95) = 0.001% T HG2 PRO 116 - HD3 PRO 86 19.49 +/- 5.69 0.120% * 0.1473% (0.35 1.0 10.00 0.02 0.02) = 0.001% HB3 GLU- 10 - HD3 PRO 116 21.44 +/- 8.93 0.448% * 0.0312% (0.75 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 116 - HD3 PRO 112 10.73 +/- 2.65 0.409% * 0.0335% (0.81 1.0 1.00 0.02 0.02) = 0.001% T HG3 PRO 112 - HD3 PRO 86 18.11 +/- 3.57 0.085% * 0.1280% (0.31 1.0 10.00 0.02 0.02) = 0.001% T HG3 PRO 86 - HD3 PRO 116 20.48 +/- 5.79 0.122% * 0.0867% (0.21 1.0 10.00 0.02 0.02) = 0.001% HB2 GLU- 18 - HD3 PRO 112 17.70 +/- 4.54 0.289% * 0.0301% (0.73 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 107 - HD3 PRO 112 12.46 +/- 2.44 0.237% * 0.0336% (0.81 1.0 1.00 0.02 0.02) = 0.000% HB2 HIS+ 14 - HD3 PRO 116 19.67 +/- 9.26 0.280% * 0.0278% (0.67 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 64 - HD3 PRO 112 12.56 +/- 5.49 1.255% * 0.0051% (0.12 1.0 1.00 0.02 0.28) = 0.000% HB3 GLU- 75 - HD3 PRO 116 12.71 +/- 3.83 0.435% * 0.0139% (0.33 1.0 1.00 0.02 0.02) = 0.000% T HG2 PRO 112 - HD3 PRO 86 17.83 +/- 3.42 0.068% * 0.0873% (0.21 1.0 10.00 0.02 0.02) = 0.000% HB3 GLU- 45 - HD3 PRO 116 18.07 +/- 6.42 0.197% * 0.0266% (0.64 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 118 - HD3 PRO 86 18.25 +/- 7.40 0.390% * 0.0118% (0.28 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 10 - HD3 PRO 112 23.40 +/- 7.12 0.149% * 0.0301% (0.73 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HD3 PRO 112 17.20 +/- 4.32 0.122% * 0.0318% (0.76 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 18 - HD3 PRO 116 18.11 +/- 5.99 0.113% * 0.0312% (0.75 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 118 - HD3 PRO 112 13.90 +/- 2.38 0.119% * 0.0269% (0.65 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HD3 PRO 116 18.57 +/- 5.28 0.095% * 0.0329% (0.79 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HD3 PRO 86 17.19 +/- 4.78 0.219% * 0.0140% (0.34 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 18 - HD3 PRO 86 14.17 +/- 5.16 0.230% * 0.0132% (0.32 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 45 - HD3 PRO 86 16.91 +/- 5.83 0.248% * 0.0113% (0.27 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 54 - HD3 PRO 112 20.79 +/- 6.27 0.099% * 0.0269% (0.65 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 54 - HD3 PRO 116 24.04 +/- 7.29 0.089% * 0.0278% (0.67 1.0 1.00 0.02 0.02) = 0.000% HB2 HIS+ 14 - HD3 PRO 112 21.98 +/- 6.67 0.089% * 0.0269% (0.65 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 107 - HD3 PRO 116 18.99 +/- 3.81 0.067% * 0.0348% (0.84 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 10 - HD3 PRO 86 18.65 +/- 6.91 0.127% * 0.0132% (0.32 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HD3 PRO 86 12.92 +/- 3.18 0.221% * 0.0059% (0.14 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 86 - HD3 PRO 112 20.15 +/- 4.02 0.048% * 0.0244% (0.59 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 64 - HD3 PRO 116 15.87 +/- 5.61 0.208% * 0.0053% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 54 - HD3 PRO 86 22.17 +/- 7.10 0.077% * 0.0118% (0.28 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 64 - HD3 PRO 86 18.45 +/- 6.38 0.291% * 0.0022% (0.05 1.0 1.00 0.02 0.24) = 0.000% HG3 PRO 86 - HD3 PRO 112 20.05 +/- 3.88 0.049% * 0.0084% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 107 - HD3 PRO 86 24.71 +/- 4.99 0.026% * 0.0148% (0.36 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 110 - HD3 PRO 86 21.81 +/- 4.68 0.058% * 0.0066% (0.16 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 1313 (1.99, 3.62, 50.80 ppm): 39 chemical-shift based assignments, quality = 0.486, support = 5.0, residual support = 46.4: O T HG3 PRO 112 - HD2 PRO 112 2.54 +/- 0.29 26.127% * 46.1859% (0.54 10.0 10.00 4.90 46.62) = 53.362% kept O T HG2 PRO 112 - HD2 PRO 112 2.65 +/- 0.29 23.378% * 39.7287% (0.47 10.0 10.00 5.42 46.62) = 41.071% kept O HG3 PRO 104 - HD2 PRO 104 2.69 +/- 0.29 21.095% * 4.4011% (0.05 10.0 1.00 3.43 52.46) = 4.106% kept T HB3 GLU- 75 - HD2 PRO 112 10.39 +/- 5.61 3.184% * 6.1053% (0.19 1.0 10.00 0.75 4.95) = 0.860% kept O HB3 PRO 31 - HD2 PRO 31 3.89 +/- 0.23 6.765% * 1.8900% (0.02 10.0 1.00 2.74 37.90) = 0.565% kept T HG2 PRO 116 - HD2 PRO 112 10.75 +/- 2.88 0.828% * 0.2597% (0.31 1.0 10.00 0.02 0.02) = 0.010% T HG3 PRO 104 - HD2 PRO 112 14.39 +/- 3.79 0.734% * 0.2858% (0.34 1.0 10.00 0.02 0.02) = 0.009% T HB3 GLU- 75 - HD2 PRO 31 13.77 +/- 5.20 5.671% * 0.0231% (0.03 1.0 10.00 0.02 0.02) = 0.006% HB2 LYS+ 108 - HD2 PRO 112 9.59 +/- 2.17 0.761% * 0.0661% (0.78 1.0 1.00 0.02 0.02) = 0.002% HB VAL 73 - HD2 PRO 112 11.97 +/- 5.72 1.942% * 0.0235% (0.28 1.0 1.00 0.02 0.63) = 0.002% T HG2 PRO 86 - HD2 PRO 112 20.46 +/- 3.65 0.065% * 0.5819% (0.68 1.0 10.00 0.02 0.02) = 0.002% HB2 GLU- 18 - HD2 PRO 112 17.84 +/- 4.60 0.791% * 0.0431% (0.51 1.0 1.00 0.02 0.02) = 0.002% T HG2 PRO 112 - HD2 PRO 31 15.25 +/- 5.25 0.360% * 0.0563% (0.07 1.0 10.00 0.02 0.02) = 0.001% T HG2 PRO 112 - HD2 PRO 104 15.37 +/- 4.23 0.292% * 0.0612% (0.07 1.0 10.00 0.02 0.02) = 0.001% HB3 MET 118 - HD2 PRO 112 14.01 +/- 2.61 0.201% * 0.0523% (0.62 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - HD2 PRO 31 17.57 +/- 6.87 2.447% * 0.0037% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 107 - HD2 PRO 112 12.25 +/- 2.40 0.342% * 0.0235% (0.28 1.0 1.00 0.02 0.02) = 0.000% HB2 HIS+ 14 - HD2 PRO 112 22.00 +/- 6.80 0.152% * 0.0523% (0.62 1.0 1.00 0.02 0.02) = 0.000% T HB3 GLU- 75 - HD2 PRO 104 17.53 +/- 5.13 0.209% * 0.0251% (0.03 1.0 10.00 0.02 0.02) = 0.000% HB2 GLU- 18 - HD2 PRO 31 10.49 +/- 2.46 0.655% * 0.0061% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB2 HIS+ 14 - HD2 PRO 31 15.55 +/- 4.23 0.498% * 0.0074% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 118 - HD2 PRO 104 22.83 +/- 6.02 0.456% * 0.0081% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HD2 PRO 112 17.17 +/- 4.56 0.206% * 0.0133% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HD2 PRO 104 12.66 +/- 2.32 0.259% * 0.0102% (0.12 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 112 - HD2 PRO 31 15.30 +/- 5.43 0.352% * 0.0065% (0.08 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 86 - HD2 PRO 31 18.13 +/- 4.97 0.241% * 0.0082% (0.10 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 112 - HD2 PRO 104 15.44 +/- 4.33 0.242% * 0.0071% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HD2 PRO 31 16.79 +/- 5.95 0.494% * 0.0033% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 118 - HD2 PRO 31 18.63 +/- 6.19 0.181% * 0.0074% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 107 - HD2 PRO 104 11.18 +/- 1.44 0.329% * 0.0036% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HD2 PRO 31 19.43 +/- 5.81 0.126% * 0.0094% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - HD2 PRO 104 20.78 +/- 5.35 0.144% * 0.0040% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HD2 PRO 104 19.34 +/- 5.34 0.113% * 0.0036% (0.04 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HD2 PRO 31 19.27 +/- 4.25 0.092% * 0.0041% (0.05 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 86 - HD2 PRO 104 25.66 +/- 4.89 0.034% * 0.0090% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 107 - HD2 PRO 31 20.68 +/- 5.97 0.092% * 0.0033% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 18 - HD2 PRO 104 22.60 +/- 2.50 0.038% * 0.0066% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HD2 PRO 104 19.63 +/- 3.99 0.081% * 0.0021% (0.02 1.0 1.00 0.02 0.02) = 0.000% HB2 HIS+ 14 - HD2 PRO 104 28.97 +/- 3.61 0.019% * 0.0081% (0.09 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 1314 (2.01, 2.01, 9.51 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1315 (1.96, 3.46, 50.97 ppm): 12 chemical-shift based assignments, quality = 0.797, support = 3.3, residual support = 37.9: O HG3 PRO 31 - HD3 PRO 31 2.42 +/- 0.24 69.543% * 99.1943% (0.80 10.0 3.30 37.90) = 99.968% kept HB3 LYS+ 55 - HD3 PRO 31 15.61 +/- 4.78 10.679% * 0.0951% (0.76 1.0 0.02 0.02) = 0.015% HB2 GLU- 75 - HD3 PRO 31 13.68 +/- 4.90 5.748% * 0.0720% (0.58 1.0 0.02 0.02) = 0.006% HB2 PRO 116 - HD3 PRO 31 17.97 +/- 6.97 8.116% * 0.0367% (0.29 1.0 0.02 0.02) = 0.004% HG3 PRO 116 - HD3 PRO 31 17.96 +/- 6.57 1.463% * 0.1185% (0.95 1.0 0.02 0.02) = 0.003% HB VAL 13 - HD3 PRO 31 16.14 +/- 3.87 0.905% * 0.1188% (0.95 1.0 0.02 0.02) = 0.002% HB VAL 73 - HD3 PRO 31 16.66 +/- 5.68 1.050% * 0.0768% (0.62 1.0 0.02 0.02) = 0.001% HG2 PRO 112 - HD3 PRO 31 15.12 +/- 5.04 1.102% * 0.0493% (0.40 1.0 0.02 0.02) = 0.001% HB3 GLU- 109 - HD3 PRO 31 18.46 +/- 6.33 0.464% * 0.1164% (0.94 1.0 0.02 0.02) = 0.001% HG3 PRO 104 - HD3 PRO 31 18.78 +/- 4.25 0.250% * 0.0672% (0.54 1.0 0.02 0.02) = 0.000% HB2 GLU- 10 - HD3 PRO 31 17.63 +/- 4.15 0.359% * 0.0367% (0.29 1.0 0.02 0.02) = 0.000% HB2 LYS+ 108 - HD3 PRO 31 19.13 +/- 5.85 0.321% * 0.0183% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 1316 (1.78, 3.58, 50.95 ppm): 16 chemical-shift based assignments, quality = 0.965, support = 3.75, residual support = 37.9: O HG2 PRO 31 - HD2 PRO 31 2.42 +/- 0.24 82.016% * 99.4037% (0.97 10.0 3.75 37.90) = 99.989% kept HB3 LYS+ 63 - HD2 PRO 31 17.06 +/- 4.92 3.851% * 0.0761% (0.74 1.0 0.02 0.02) = 0.004% HG3 ARG+ 53 - HD2 PRO 31 14.93 +/- 3.90 2.100% * 0.0961% (0.93 1.0 0.02 0.02) = 0.002% HG3 LYS+ 63 - HD2 PRO 31 17.48 +/- 4.44 1.355% * 0.0996% (0.97 1.0 0.02 0.02) = 0.002% HB3 GLU- 18 - HD2 PRO 31 10.85 +/- 2.21 1.541% * 0.0761% (0.74 1.0 0.02 0.02) = 0.001% HG3 LYS+ 63 - HD2 PRO 104 15.41 +/- 6.00 1.981% * 0.0197% (0.19 1.0 0.02 0.02) = 0.000% HB3 LYS+ 108 - HD2 PRO 31 19.21 +/- 6.16 0.488% * 0.0761% (0.74 1.0 0.02 0.02) = 0.000% HB3 ARG+ 84 - HD2 PRO 31 16.06 +/- 4.60 0.888% * 0.0374% (0.36 1.0 0.02 0.02) = 0.000% HB3 LYS+ 63 - HD2 PRO 104 15.07 +/- 6.25 1.534% * 0.0151% (0.15 1.0 0.02 0.02) = 0.000% HG3 ARG+ 53 - HD2 PRO 104 17.15 +/- 4.81 0.715% * 0.0190% (0.18 1.0 0.02 0.02) = 0.000% HB3 LYS+ 108 - HD2 PRO 104 13.10 +/- 2.13 0.768% * 0.0151% (0.15 1.0 0.02 0.02) = 0.000% HB2 GLU- 109 - HD2 PRO 31 19.07 +/- 6.14 0.417% * 0.0197% (0.19 1.0 0.02 0.02) = 0.000% HB2 GLU- 109 - HD2 PRO 104 14.02 +/- 3.87 1.673% * 0.0039% (0.04 1.0 0.02 0.02) = 0.000% HG2 PRO 31 - HD2 PRO 104 19.65 +/- 4.61 0.295% * 0.0197% (0.19 1.0 0.02 0.02) = 0.000% HB3 ARG+ 84 - HD2 PRO 104 22.72 +/- 5.17 0.270% * 0.0074% (0.07 1.0 0.02 0.02) = 0.000% HB3 GLU- 18 - HD2 PRO 104 22.99 +/- 2.37 0.108% * 0.0151% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 1317 (1.78, 3.46, 50.99 ppm): 8 chemical-shift based assignments, quality = 0.796, support = 5.05, residual support = 37.9: O HG2 PRO 31 - HD3 PRO 31 2.78 +/- 0.24 89.274% * 99.5136% (0.80 10.0 5.05 37.90) = 99.992% kept HG3 ARG+ 53 - HD3 PRO 31 14.74 +/- 3.44 1.925% * 0.1125% (0.90 1.0 0.02 0.02) = 0.002% HB3 GLU- 18 - HD3 PRO 31 10.90 +/- 1.93 1.926% * 0.1107% (0.89 1.0 0.02 0.02) = 0.002% HG3 LYS+ 63 - HD3 PRO 31 17.46 +/- 4.00 0.691% * 0.1029% (0.82 1.0 0.02 0.02) = 0.001% HB3 LYS+ 63 - HD3 PRO 31 17.02 +/- 4.55 1.264% * 0.0558% (0.45 1.0 0.02 0.02) = 0.001% HB2 LEU 17 - HD3 PRO 31 11.56 +/- 2.76 2.307% * 0.0286% (0.23 1.0 0.02 0.02) = 0.001% HB3 LYS+ 108 - HD3 PRO 31 18.96 +/- 6.15 1.094% * 0.0558% (0.45 1.0 0.02 0.02) = 0.001% HB3 ARG+ 84 - HD3 PRO 31 15.87 +/- 4.46 1.518% * 0.0201% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 1320 (4.55, 3.75, 50.58 ppm): 5 chemical-shift based assignments, quality = 0.785, support = 1.89, residual support = 14.7: O HA ALA 103 - HD3 PRO 104 2.91 +/- 0.63 94.972% * 99.7123% (0.78 10.0 1.89 14.69) = 99.997% kept HA LYS+ 78 - HD3 PRO 104 20.71 +/- 7.00 3.430% * 0.0329% (0.24 1.0 0.02 0.02) = 0.001% HA LYS+ 55 - HD3 PRO 104 19.25 +/- 4.60 0.684% * 0.1009% (0.75 1.0 0.02 0.02) = 0.001% HA LEU 17 - HD3 PRO 104 23.27 +/- 3.66 0.365% * 0.1308% (0.97 1.0 0.02 0.02) = 0.001% HB THR 46 - HD3 PRO 104 18.51 +/- 4.43 0.550% * 0.0231% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.02 A, kept. Peak 1321 (4.57, 3.61, 50.61 ppm): 12 chemical-shift based assignments, quality = 0.246, support = 0.02, residual support = 0.0264: HA LYS+ 78 - HD2 PRO 112 16.06 +/- 5.22 8.928% * 16.3779% (0.36 0.02 0.02) = 20.030% kept HA LYS+ 72 - HD2 PRO 112 13.87 +/- 5.88 14.576% * 10.0224% (0.22 0.02 0.02) = 20.012% kept HA LYS+ 78 - HD2 PRO 104 20.88 +/- 6.80 6.191% * 16.5853% (0.37 0.02 0.02) = 14.066% kept HA LEU 17 - HD2 PRO 112 17.45 +/- 5.85 10.451% * 6.2017% (0.14 0.02 0.02) = 8.879% kept HA LYS+ 72 - HD2 PRO 104 20.63 +/- 5.71 5.486% * 10.1493% (0.23 0.02 0.02) = 7.627% kept HA LYS+ 55 - HD2 PRO 104 19.20 +/- 4.53 3.971% * 12.1509% (0.27 0.02 0.02) = 6.609% kept HA LYS+ 55 - HD2 PRO 112 20.70 +/- 5.28 3.991% * 11.9989% (0.27 0.02 0.12) = 6.560% kept HA LYS+ 78 - HD2 PRO 31 17.25 +/- 5.66 11.896% * 3.7578% (0.08 0.02 0.02) = 6.123% kept HA LEU 17 - HD2 PRO 31 11.36 +/- 2.69 17.581% * 1.4229% (0.03 0.02 0.02) = 3.427% kept HA LYS+ 55 - HD2 PRO 31 17.28 +/- 4.71 8.149% * 2.7531% (0.06 0.02 0.02) = 3.073% kept HA LYS+ 72 - HD2 PRO 31 19.62 +/- 5.64 7.262% * 2.2996% (0.05 0.02 0.02) = 2.288% kept HA LEU 17 - HD2 PRO 104 23.14 +/- 3.24 1.519% * 6.2802% (0.14 0.02 0.02) = 1.307% kept Distance limit 3.51 A violated in 18 structures by 4.20 A, eliminated. Peak unassigned. Peak 1325 (3.62, 3.75, 50.58 ppm): 1 chemical-shift based assignment, quality = 0.89, support = 0.02, residual support = 0.02: HD2 PRO 112 - HD3 PRO 104 14.58 +/- 4.27 100.000% *100.0000% (0.89 0.02 0.02) = 100.000% kept Distance limit 3.03 A violated in 20 structures by 11.55 A, eliminated. Peak unassigned. Peak 1326 (1.96, 3.75, 50.63 ppm): 12 chemical-shift based assignments, quality = 0.553, support = 4.75, residual support = 52.5: O HG3 PRO 104 - HD3 PRO 104 2.51 +/- 0.29 91.611% * 98.7694% (0.55 10.0 4.75 52.46) = 99.989% kept HB3 GLU- 109 - HD3 PRO 104 13.96 +/- 3.83 2.118% * 0.1710% (0.96 1.0 0.02 0.02) = 0.004% HB3 LYS+ 55 - HD3 PRO 104 17.83 +/- 4.79 0.950% * 0.1397% (0.78 1.0 0.02 0.02) = 0.001% HG3 PRO 116 - HD3 PRO 104 20.46 +/- 5.05 0.577% * 0.1741% (0.97 1.0 0.02 0.02) = 0.001% HG2 PRO 112 - HD3 PRO 104 15.32 +/- 4.34 1.233% * 0.0724% (0.41 1.0 0.02 0.02) = 0.001% HB2 GLU- 75 - HD3 PRO 104 17.65 +/- 4.85 0.692% * 0.1058% (0.59 1.0 0.02 0.02) = 0.001% HB VAL 73 - HD3 PRO 104 19.23 +/- 5.31 0.605% * 0.1129% (0.63 1.0 0.02 0.02) = 0.001% HG3 PRO 31 - HD3 PRO 104 19.09 +/- 4.65 0.415% * 0.1457% (0.82 1.0 0.02 0.02) = 0.001% HB2 LYS+ 108 - HD3 PRO 104 12.39 +/- 2.27 1.115% * 0.0269% (0.15 1.0 0.02 0.02) = 0.000% HB2 PRO 116 - HD3 PRO 104 21.30 +/- 5.41 0.544% * 0.0538% (0.30 1.0 0.02 0.02) = 0.000% HB VAL 13 - HD3 PRO 104 29.73 +/- 3.98 0.066% * 0.1745% (0.98 1.0 0.02 0.02) = 0.000% HB2 GLU- 10 - HD3 PRO 104 30.03 +/- 4.96 0.074% * 0.0538% (0.30 1.0 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 1327 (1.31, 3.75, 50.60 ppm): 3 chemical-shift based assignments, quality = 0.627, support = 3.39, residual support = 14.7: T QB ALA 103 - HD3 PRO 104 3.36 +/- 0.97 94.439% * 99.7892% (0.63 10.00 3.39 14.69) = 99.993% kept QG2 THR 46 - HD3 PRO 104 15.10 +/- 3.44 3.393% * 0.1529% (0.96 1.00 0.02 0.02) = 0.006% HB2 LYS+ 55 - HD3 PRO 104 18.28 +/- 4.73 2.168% * 0.0579% (0.36 1.00 0.02 0.02) = 0.001% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 1328 (1.32, 3.60, 50.59 ppm): 9 chemical-shift based assignments, quality = 0.368, support = 2.93, residual support = 14.7: T QB ALA 103 - HD2 PRO 104 3.42 +/- 0.48 65.336% * 97.9686% (0.37 10.00 2.93 14.69) = 99.821% kept QG2 THR 46 - HD2 PRO 112 13.24 +/- 4.18 6.244% * 1.3520% (0.23 1.00 0.44 0.57) = 0.132% kept T QB ALA 103 - HD2 PRO 112 12.90 +/- 4.47 5.852% * 0.3755% (0.14 10.00 0.02 0.02) = 0.034% QG2 THR 46 - HD2 PRO 31 8.63 +/- 2.06 9.249% * 0.0341% (0.13 1.00 0.02 0.02) = 0.005% QG2 THR 46 - HD2 PRO 104 14.83 +/- 3.47 1.724% * 0.1612% (0.61 1.00 0.02 0.02) = 0.004% HB2 LYS+ 55 - HD2 PRO 31 16.67 +/- 4.64 8.162% * 0.0117% (0.04 1.00 0.02 0.02) = 0.001% HB2 LYS+ 55 - HD2 PRO 104 18.20 +/- 4.72 1.562% * 0.0551% (0.21 1.00 0.02 0.02) = 0.001% QB ALA 103 - HD2 PRO 31 15.82 +/- 3.86 1.320% * 0.0207% (0.08 1.00 0.02 0.02) = 0.000% HB2 LYS+ 55 - HD2 PRO 112 19.61 +/- 4.69 0.552% * 0.0211% (0.08 1.00 0.02 0.12) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 1329 (4.36, 3.28, 50.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1330 (4.36, 1.87, 50.27 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1332 (3.28, 3.27, 50.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1333 (3.29, 1.87, 50.27 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1334 (1.88, 3.28, 50.27 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1335 (1.87, 1.87, 50.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1336 (1.69, 3.29, 50.26 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1337 (1.69, 1.88, 50.27 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1338 (1.47, 3.28, 50.26 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1339 (1.46, 1.88, 50.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1340 (4.10, 3.59, 50.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1342 (9.40, 4.37, 50.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1343 (6.89, 4.28, 49.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1346 (7.51, 4.28, 49.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1351 (2.80, 1.75, 47.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1352 (1.85, 1.86, 47.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1353 (1.84, 1.75, 47.61 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1354 (1.77, 1.75, 47.59 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1355 (1.50, 1.86, 47.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1356 (1.51, 1.75, 47.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1357 (1.19, 1.86, 47.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1358 (1.19, 1.74, 47.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1359 (3.82, 4.30, 47.62 ppm): 6 chemical-shift based assignments, quality = 0.327, support = 0.02, residual support = 0.02: HB3 SER 41 - HD3 PRO 59 15.63 +/- 3.02 20.981% * 20.2332% (0.35 0.02 0.02) = 24.704% kept HD3 PRO 112 - HD3 PRO 59 16.03 +/- 5.15 21.285% * 16.7506% (0.29 0.02 0.02) = 20.749% kept HD3 PRO 86 - HD3 PRO 59 19.45 +/- 4.84 16.556% * 21.1527% (0.37 0.02 0.02) = 20.381% kept HD3 PRO 116 - HD3 PRO 59 18.74 +/- 6.58 16.726% * 20.2332% (0.35 0.02 0.02) = 19.694% kept HA2 GLY 92 - HD3 PRO 59 22.71 +/- 4.52 10.896% * 16.7506% (0.29 0.02 0.02) = 10.621% kept HA LYS+ 117 - HD3 PRO 59 19.89 +/- 6.83 13.556% * 4.8798% (0.09 0.02 0.02) = 3.850% kept Distance limit 4.74 A violated in 19 structures by 6.76 A, eliminated. Peak unassigned. Peak 1360 (2.99, 2.99, 5.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1361 (4.99, 4.29, 5.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1363 (1.46, 1.47, 46.81 ppm): 1 diagonal assignment: HB3 LEU 67 - HB3 LEU 67 (0.84) kept Peak 1364 (1.46, 1.21, 46.81 ppm): 9 chemical-shift based assignments, quality = 0.742, support = 4.35, residual support = 87.8: O T HB3 LEU 67 - HB2 LEU 67 1.75 +/- 0.00 85.780% * 98.7237% (0.74 10.0 10.00 4.35 87.85) = 99.927% kept HG LEU 90 - HB2 LEU 67 15.60 +/- 6.94 6.626% * 0.8332% (0.32 1.0 1.00 0.39 0.02) = 0.065% HG2 PRO 59 - HB2 LEU 67 13.53 +/- 6.22 3.624% * 0.1077% (0.81 1.0 1.00 0.02 0.02) = 0.005% HG3 LYS+ 60 - HB2 LEU 67 13.57 +/- 5.31 0.973% * 0.1077% (0.81 1.0 1.00 0.02 0.02) = 0.001% HG13 ILE 48 - HB2 LEU 67 12.88 +/- 3.72 0.780% * 0.1138% (0.86 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 44 - HB2 LEU 67 12.98 +/- 3.31 0.877% * 0.0388% (0.29 1.0 1.00 0.02 0.02) = 0.000% QB ALA 70 - HB2 LEU 67 9.20 +/- 0.71 0.636% * 0.0351% (0.26 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 113 - HB2 LEU 67 14.21 +/- 3.65 0.349% * 0.0225% (0.17 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 55 - HB2 LEU 67 16.44 +/- 5.54 0.355% * 0.0176% (0.13 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 1365 (1.21, 1.47, 46.80 ppm): 2 chemical-shift based assignments, quality = 0.891, support = 4.35, residual support = 87.9: O T HB2 LEU 67 - HB3 LEU 67 1.75 +/- 0.00 99.195% * 99.9312% (0.89 10.0 10.00 4.35 87.85) = 99.999% kept HG12 ILE 100 - HB3 LEU 67 16.01 +/- 5.66 0.805% * 0.0688% (0.61 1.0 1.00 0.02 0.27) = 0.001% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 1366 (1.21, 1.21, 46.81 ppm): 1 diagonal assignment: HB2 LEU 67 - HB2 LEU 67 (0.89) kept Peak 1367 (0.85, 1.21, 46.82 ppm): 8 chemical-shift based assignments, quality = 0.533, support = 0.319, residual support = 0.121: QG1 VAL 13 - HB2 LEU 67 16.52 +/- 5.87 10.029% * 77.0616% (0.53 0.43 0.14) = 72.879% kept QD1 ILE 29 - HB2 LEU 67 11.12 +/- 4.75 17.920% * 3.5818% (0.53 0.02 0.02) = 6.052% kept HG2 LYS+ 117 - HB2 LEU 67 15.51 +/- 5.40 12.927% * 4.9326% (0.73 0.02 0.02) = 6.012% kept QD1 LEU 90 - HB2 LEU 67 13.14 +/- 6.04 16.693% * 2.8745% (0.42 0.02 0.02) = 4.525% kept QG2 ILE 100 - HB2 LEU 67 12.72 +/- 5.24 16.634% * 2.6476% (0.39 0.02 0.27) = 4.153% kept QG2 VAL 13 - HB2 LEU 67 16.19 +/- 5.31 6.698% * 5.8532% (0.86 0.02 0.14) = 3.697% kept QG1 VAL 94 - HB2 LEU 67 13.44 +/- 4.18 8.864% * 2.0144% (0.30 0.02 0.02) = 1.684% kept QD2 LEU 17 - HB2 LEU 67 11.95 +/- 3.59 10.236% * 1.0342% (0.15 0.02 0.22) = 0.998% kept Distance limit 4.68 A violated in 8 structures by 1.51 A, kept. Not enough total support, support cutoff is 0.48 Peak unassigned. Peak 1368 (0.80, 1.47, 46.84 ppm): 5 chemical-shift based assignments, quality = 0.723, support = 3.39, residual support = 87.8: O QD2 LEU 67 - HB3 LEU 67 2.70 +/- 0.42 79.266% * 99.7362% (0.72 10.0 3.39 87.85) = 99.981% kept QD2 LEU 90 - HB3 LEU 67 13.53 +/- 5.90 9.367% * 0.0697% (0.51 1.0 0.02 0.02) = 0.008% QD1 ILE 100 - HB3 LEU 67 12.61 +/- 4.67 5.359% * 0.1061% (0.77 1.0 0.02 0.27) = 0.007% QD2 LEU 17 - HB3 LEU 67 12.19 +/- 3.42 3.044% * 0.0560% (0.41 1.0 0.02 0.22) = 0.002% QG1 VAL 94 - HB3 LEU 67 13.61 +/- 4.11 2.964% * 0.0320% (0.23 1.0 0.02 0.02) = 0.001% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 1369 (-0.36, 4.33, 46.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1371 (4.14, 3.46, 45.62 ppm): 10 chemical-shift based assignments, quality = 0.765, support = 2.0, residual support = 13.5: O T HA2 GLY 71 - HA1 GLY 71 1.75 +/- 0.00 96.963% * 99.4080% (0.76 10.0 10.00 2.00 13.45) = 99.998% kept HD2 PRO 59 - HA1 GLY 71 19.72 +/- 7.25 0.453% * 0.0920% (0.71 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 53 - HA1 GLY 71 23.07 +/- 7.37 0.453% * 0.0798% (0.61 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 110 - HA1 GLY 71 18.52 +/- 6.83 0.338% * 0.0977% (0.75 1.0 1.00 0.02 0.02) = 0.000% HA VAL 105 - HA1 GLY 71 21.10 +/- 8.20 0.708% * 0.0248% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB THR 106 - HA1 GLY 71 21.51 +/- 8.09 0.566% * 0.0248% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 88 - HA1 GLY 71 21.77 +/- 5.77 0.103% * 0.0942% (0.72 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 49 - HA1 GLY 71 21.31 +/- 4.82 0.095% * 0.0985% (0.76 1.0 1.00 0.02 0.02) = 0.000% HA VAL 87 - HA1 GLY 71 21.57 +/- 5.00 0.135% * 0.0604% (0.46 1.0 1.00 0.02 0.02) = 0.000% HA THR 46 - HA1 GLY 71 20.53 +/- 5.29 0.186% * 0.0197% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 1372 (3.46, 4.14, 45.61 ppm): 6 chemical-shift based assignments, quality = 0.772, support = 2.0, residual support = 13.5: O T HA1 GLY 71 - HA2 GLY 71 1.75 +/- 0.00 97.789% * 99.6942% (0.77 10.0 10.00 2.00 13.45) = 99.998% kept HA VAL 40 - HA2 GLY 71 19.16 +/- 6.28 1.560% * 0.0769% (0.60 1.0 1.00 0.02 0.02) = 0.001% HA VAL 80 - HA2 GLY 71 15.28 +/- 3.61 0.341% * 0.0805% (0.62 1.0 1.00 0.02 0.02) = 0.000% HD3 PRO 31 - HA2 GLY 71 22.12 +/- 5.78 0.109% * 0.0997% (0.77 1.0 1.00 0.02 0.02) = 0.000% HA VAL 62 - HA2 GLY 71 21.01 +/- 3.60 0.076% * 0.0310% (0.24 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 30 - HA2 GLY 71 21.39 +/- 5.48 0.125% * 0.0176% (0.14 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 1374 (8.98, 1.74, 45.39 ppm): 3 chemical-shift based assignments, quality = 0.215, support = 6.36, residual support = 112.9: O HN LEU 17 - HB2 LEU 17 2.75 +/- 0.27 80.235% * 68.9535% (0.18 10.0 6.70 122.45) = 92.064% kept HN ILE 19 - HB2 LEU 17 6.29 +/- 1.10 15.547% * 30.5404% (0.65 1.0 2.41 1.94) = 7.901% kept HN MET 97 - HB2 LEU 17 9.68 +/- 2.19 4.219% * 0.5061% (0.31 1.0 0.09 0.02) = 0.036% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 1375 (8.98, 1.35, 45.37 ppm): 3 chemical-shift based assignments, quality = 0.237, support = 6.09, residual support = 111.0: O HN LEU 17 - HB3 LEU 17 3.34 +/- 0.31 75.009% * 70.9225% (0.19 10.0 6.50 122.45) = 90.460% kept HN ILE 19 - HB3 LEU 17 5.94 +/- 1.08 19.546% * 28.5569% (0.69 1.0 2.19 1.94) = 9.491% kept HN MET 97 - HB3 LEU 17 9.17 +/- 1.79 5.444% * 0.5206% (0.33 1.0 0.09 0.02) = 0.048% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 1376 (8.46, 3.98, 45.56 ppm): 14 chemical-shift based assignments, quality = 0.482, support = 2.21, residual support = 8.85: O HN GLY 92 - HA1 GLY 92 2.45 +/- 0.25 76.649% * 99.5845% (0.48 10.0 2.21 8.85) = 99.993% kept HN GLU- 18 - HA1 GLY 92 8.63 +/- 2.96 3.303% * 0.0472% (0.23 1.0 0.02 0.15) = 0.002% HN LEU 74 - HA1 GLY 92 16.78 +/- 6.43 1.003% * 0.0834% (0.40 1.0 0.02 0.02) = 0.001% HN LYS+ 113 - HA1 GLY 114 5.22 +/- 0.60 9.208% * 0.0090% (0.04 1.0 0.02 0.82) = 0.001% HN LYS+ 113 - HA1 GLY 92 18.88 +/- 6.90 1.289% * 0.0604% (0.29 1.0 0.02 0.02) = 0.001% HN GLU- 10 - HA1 GLY 92 12.51 +/- 4.93 1.964% * 0.0286% (0.14 1.0 0.02 0.02) = 0.001% HN GLY 92 - HA1 GLY 114 20.22 +/- 8.09 1.617% * 0.0148% (0.07 1.0 0.02 0.02) = 0.000% HN GLU- 107 - HA1 GLY 92 25.71 +/- 6.30 0.124% * 0.1138% (0.55 1.0 0.02 0.02) = 0.000% HN LEU 74 - HA1 GLY 114 13.82 +/- 4.16 1.010% * 0.0124% (0.06 1.0 0.02 0.02) = 0.000% HN GLU- 107 - HA1 GLY 114 16.15 +/- 3.80 0.561% * 0.0169% (0.08 1.0 0.02 0.02) = 0.000% HN GLU- 10 - HA1 GLY 114 22.99 +/- 9.28 2.190% * 0.0042% (0.02 1.0 0.02 0.02) = 0.000% HN ARG+ 53 - HA1 GLY 92 23.35 +/- 5.38 0.245% * 0.0155% (0.08 1.0 0.02 0.02) = 0.000% HN GLU- 18 - HA1 GLY 114 18.91 +/- 5.54 0.356% * 0.0070% (0.03 1.0 0.02 0.02) = 0.000% HN ARG+ 53 - HA1 GLY 114 22.05 +/- 7.00 0.480% * 0.0023% (0.01 1.0 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 1377 (8.39, 4.13, 45.59 ppm): 2 chemical-shift based assignments, quality = 0.341, support = 3.15, residual support = 13.5: O HN GLY 71 - HA2 GLY 71 2.79 +/- 0.15 98.667% * 99.9543% (0.34 10.0 3.15 13.45) = 99.999% kept HN LYS+ 108 - HA2 GLY 71 20.42 +/- 7.30 1.333% * 0.0457% (0.16 1.0 0.02 0.02) = 0.001% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 1378 (8.38, 3.46, 45.56 ppm): 3 chemical-shift based assignments, quality = 0.352, support = 3.15, residual support = 13.5: O HN GLY 71 - HA1 GLY 71 2.47 +/- 0.27 98.279% * 99.9269% (0.35 10.0 3.15 13.45) = 99.999% kept HN LYS+ 108 - HA1 GLY 71 20.06 +/- 7.19 1.275% * 0.0509% (0.18 1.0 0.02 0.02) = 0.001% HN ALA 103 - HA1 GLY 71 22.10 +/- 6.80 0.446% * 0.0223% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 1379 (8.30, 2.39, 45.43 ppm): 6 chemical-shift based assignments, quality = 0.711, support = 3.55, residual support = 36.5: O HN ASP- 28 - HB3 ASP- 28 3.52 +/- 0.22 80.225% * 99.3743% (0.71 10.0 3.55 36.53) = 99.933% kept HN VAL 99 - HB3 ASP- 28 8.64 +/- 3.00 12.947% * 0.3694% (0.63 1.0 0.08 0.10) = 0.060% HN ALA 91 - HB3 ASP- 28 16.76 +/- 4.01 3.061% * 0.1369% (0.98 1.0 0.02 0.02) = 0.005% HN ASN 76 - HB3 ASP- 28 15.97 +/- 4.65 1.851% * 0.0422% (0.30 1.0 0.02 0.02) = 0.001% HN ASN 89 - HB3 ASP- 28 18.66 +/- 4.43 1.125% * 0.0467% (0.33 1.0 0.02 0.02) = 0.001% HN GLY 114 - HB3 ASP- 28 19.13 +/- 4.08 0.791% * 0.0305% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 1380 (8.14, 4.36, 45.48 ppm): 4 chemical-shift based assignments, quality = 0.152, support = 2.74, residual support = 14.9: O HN GLY 26 - HA2 GLY 26 2.59 +/- 0.24 96.640% * 99.6868% (0.15 10.0 2.74 14.90) = 99.994% kept HN SER 77 - HA2 GLY 26 18.36 +/- 7.57 2.697% * 0.1853% (0.28 1.0 0.02 0.02) = 0.005% HN SER 41 - HA2 GLY 26 18.42 +/- 3.49 0.461% * 0.0674% (0.10 1.0 0.02 0.02) = 0.000% HN SER 88 - HA2 GLY 26 23.24 +/- 4.01 0.203% * 0.0605% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 1381 (8.13, 3.53, 45.30 ppm): 3 chemical-shift based assignments, quality = 0.599, support = 2.74, residual support = 14.9: O HN GLY 26 - HA1 GLY 26 2.83 +/- 0.12 97.635% * 99.8585% (0.60 10.0 2.74 14.90) = 99.998% kept HN SER 77 - HA1 GLY 26 19.34 +/- 7.80 2.149% * 0.0708% (0.42 1.0 0.02 0.02) = 0.002% HN SER 88 - HA1 GLY 26 24.29 +/- 4.15 0.215% * 0.0708% (0.42 1.0 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 1382 (5.98, 2.38, 45.39 ppm): 1 chemical-shift based assignment, quality = 0.817, support = 3.5, residual support = 36.5: O T HA ASP- 28 - HB3 ASP- 28 2.70 +/- 0.22 100.000% *100.0000% (0.82 10.0 10.00 3.50 36.53) = 100.000% kept Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 1383 (5.98, 2.13, 45.42 ppm): 1 chemical-shift based assignment, quality = 0.889, support = 3.0, residual support = 36.5: O T HA ASP- 28 - HB2 ASP- 28 2.50 +/- 0.30 100.000% *100.0000% (0.89 10.0 10.00 3.00 36.53) = 100.000% kept Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 1384 (4.55, 1.75, 45.36 ppm): 5 chemical-shift based assignments, quality = 0.993, support = 6.2, residual support = 122.4: O HA LEU 17 - HB2 LEU 17 2.81 +/- 0.20 91.004% * 99.8002% (0.99 10.0 6.20 122.45) = 99.998% kept HB THR 46 - HB2 LEU 17 13.48 +/- 4.83 5.792% * 0.0154% (0.15 1.0 0.02 0.02) = 0.001% HA LYS+ 78 - HB2 LEU 17 15.10 +/- 5.32 2.439% * 0.0278% (0.28 1.0 0.02 0.02) = 0.001% HA LYS+ 55 - HB2 LEU 17 21.36 +/- 5.55 0.397% * 0.0801% (0.80 1.0 0.02 0.02) = 0.000% HA ALA 103 - HB2 LEU 17 23.37 +/- 4.65 0.367% * 0.0764% (0.76 1.0 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 1385 (4.55, 1.35, 45.38 ppm): 5 chemical-shift based assignments, quality = 0.841, support = 6.12, residual support = 122.4: O HA LEU 17 - HB3 LEU 17 2.62 +/- 0.31 94.783% * 99.7597% (0.84 10.0 6.12 122.45) = 99.997% kept HA LYS+ 78 - HB3 LEU 17 15.07 +/- 5.06 2.667% * 0.0630% (0.53 1.0 0.02 0.02) = 0.002% HA LYS+ 55 - HB3 LEU 17 21.41 +/- 5.34 0.401% * 0.1103% (0.93 1.0 0.02 0.02) = 0.000% HA LYS+ 72 - HB3 LEU 17 18.04 +/- 7.80 1.912% * 0.0172% (0.14 1.0 0.02 0.02) = 0.000% HA ALA 103 - HB3 LEU 17 23.17 +/- 4.37 0.237% * 0.0499% (0.42 1.0 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 1386 (4.36, 4.36, 45.30 ppm): 1 diagonal assignment: HA2 GLY 26 - HA2 GLY 26 (0.82) kept Peak 1387 (4.13, 4.13, 45.48 ppm): 1 diagonal assignment: HA2 GLY 71 - HA2 GLY 71 (0.38) kept Peak 1388 (3.84, 3.83, 45.44 ppm): 2 diagonal assignments: HA2 GLY 92 - HA2 GLY 92 (0.18) kept HA2 GLY 114 - HA2 GLY 114 (0.06) kept Peak 1389 (3.54, 4.36, 45.29 ppm): 3 chemical-shift based assignments, quality = 0.888, support = 2.0, residual support = 14.9: O T HA1 GLY 26 - HA2 GLY 26 1.75 +/- 0.00 98.502% * 99.8580% (0.89 10.0 10.00 2.00 14.90) = 99.999% kept HB2 SER 69 - HA2 GLY 26 19.88 +/- 7.67 1.258% * 0.0490% (0.44 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 44 - HA2 GLY 26 15.24 +/- 2.77 0.240% * 0.0930% (0.83 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 1390 (3.47, 3.46, 45.57 ppm): 1 diagonal assignment: HA1 GLY 71 - HA1 GLY 71 (0.62) kept Peak 1391 (2.38, 2.38, 45.42 ppm): 1 diagonal assignment: HB3 ASP- 28 - HB3 ASP- 28 (0.83) kept Peak 1392 (2.38, 2.13, 45.42 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 3.5, residual support = 36.5: O T HB3 ASP- 28 - HB2 ASP- 28 1.75 +/- 0.00 96.592% * 98.5681% (0.87 10.0 10.00 3.50 36.53) = 99.995% kept T HB2 LYS+ 78 - HB2 ASP- 28 18.60 +/- 5.12 0.273% * 1.0678% (0.94 1.0 10.00 0.02 0.02) = 0.003% HB3 GLU- 50 - HB2 ASP- 28 13.92 +/- 3.40 1.302% * 0.0926% (0.81 1.0 1.00 0.02 0.02) = 0.001% HA1 GLY 58 - HB2 ASP- 28 12.76 +/- 3.22 0.556% * 0.0747% (0.66 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 50 - HB2 ASP- 28 14.59 +/- 3.35 0.921% * 0.0297% (0.26 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HB2 ASP- 28 16.43 +/- 4.25 0.267% * 0.0763% (0.67 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 35 - HB2 ASP- 28 18.46 +/- 1.57 0.089% * 0.0907% (0.80 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 1393 (2.13, 2.38, 45.41 ppm): 14 chemical-shift based assignments, quality = 0.929, support = 3.5, residual support = 36.5: O T HB2 ASP- 28 - HB3 ASP- 28 1.75 +/- 0.00 95.586% * 99.2211% (0.93 10.0 10.00 3.50 36.53) = 99.997% kept HB3 GLU- 75 - HB3 ASP- 28 14.83 +/- 4.16 0.621% * 0.0795% (0.74 1.0 1.00 0.02 0.02) = 0.001% HB VAL 47 - HB3 ASP- 28 11.15 +/- 2.04 0.607% * 0.0487% (0.46 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 45 - HB3 ASP- 28 14.83 +/- 3.25 0.313% * 0.0924% (0.87 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 ASP- 28 16.09 +/- 4.00 0.275% * 0.0910% (0.85 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 64 - HB3 ASP- 28 16.70 +/- 4.07 0.254% * 0.0977% (0.92 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 78 - HB3 ASP- 28 18.47 +/- 5.55 0.360% * 0.0648% (0.61 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HB3 ASP- 28 16.99 +/- 4.46 0.323% * 0.0696% (0.65 1.0 1.00 0.02 0.02) = 0.000% HB VAL 105 - HB3 ASP- 28 19.21 +/- 5.72 0.230% * 0.0765% (0.72 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 43 - HB3 ASP- 28 11.09 +/- 2.10 0.522% * 0.0278% (0.26 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HB3 ASP- 28 12.58 +/- 3.15 0.516% * 0.0245% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB VAL 87 - HB3 ASP- 28 20.25 +/- 4.71 0.105% * 0.0487% (0.46 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 35 - HB3 ASP- 28 18.02 +/- 1.58 0.095% * 0.0440% (0.41 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 104 - HB3 ASP- 28 17.30 +/- 4.48 0.193% * 0.0135% (0.13 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 1394 (2.13, 2.13, 45.41 ppm): 1 diagonal assignment: HB2 ASP- 28 - HB2 ASP- 28 (0.91) kept Peak 1395 (1.75, 1.75, 45.38 ppm): 1 diagonal assignment: HB2 LEU 17 - HB2 LEU 17 (0.99) kept Peak 1396 (1.75, 1.36, 45.38 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 6.43, residual support = 122.3: O T HB2 LEU 17 - HB3 LEU 17 1.75 +/- 0.00 95.918% * 94.0644% (0.95 10.0 10.00 6.44 122.45) = 99.843% kept HB3 GLU- 18 - HB3 LEU 17 6.23 +/- 0.65 2.483% * 5.6721% (0.27 1.0 1.00 4.25 48.32) = 0.156% kept HB ILE 48 - HB3 LEU 17 16.50 +/- 4.42 1.121% * 0.0802% (0.81 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 117 - HB3 LEU 17 17.60 +/- 7.92 0.303% * 0.0926% (0.93 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 23 - HB3 LEU 17 16.70 +/- 3.26 0.175% * 0.0908% (0.91 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 1397 (1.59, 1.75, 45.36 ppm): 9 chemical-shift based assignments, quality = 0.49, support = 6.02, residual support = 120.5: O HG LEU 17 - HB2 LEU 17 2.56 +/- 0.29 58.643% * 90.8559% (0.49 10.0 6.12 122.45) = 98.367% kept HD3 LYS+ 32 - HB2 LEU 17 8.88 +/- 3.26 16.388% * 3.1862% (0.65 1.0 0.53 0.11) = 0.964% kept HB3 LYS+ 32 - HB2 LEU 17 8.66 +/- 2.84 7.409% * 3.5440% (1.00 1.0 0.38 0.11) = 0.485% kept HB ILE 19 - HB2 LEU 17 7.58 +/- 1.50 4.378% * 2.1522% (0.53 1.0 0.44 1.94) = 0.174% kept HD3 LYS+ 81 - HB2 LEU 17 16.53 +/- 7.38 3.143% * 0.0637% (0.34 1.0 0.02 0.02) = 0.004% QB ALA 42 - HB2 LEU 17 9.97 +/- 3.44 5.284% * 0.0288% (0.15 1.0 0.02 0.02) = 0.003% HD3 LYS+ 60 - HB2 LEU 17 19.67 +/- 6.18 1.549% * 0.0767% (0.41 1.0 0.02 0.02) = 0.002% HG12 ILE 29 - HB2 LEU 17 13.15 +/- 4.16 2.923% * 0.0288% (0.15 1.0 0.02 2.90) = 0.002% HG2 LYS+ 110 - HB2 LEU 17 21.17 +/- 6.71 0.282% * 0.0637% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 1398 (1.58, 1.36, 45.39 ppm): 11 chemical-shift based assignments, quality = 0.748, support = 6.01, residual support = 120.5: O HG LEU 17 - HB3 LEU 17 2.60 +/- 0.27 52.278% * 88.8488% (0.75 10.0 6.10 122.45) = 98.370% kept HB ILE 19 - HB3 LEU 17 7.29 +/- 1.67 5.143% * 5.3613% (0.79 1.0 1.15 1.94) = 0.584% kept HD3 LYS+ 32 - HB3 LEU 17 8.89 +/- 3.20 16.794% * 1.1513% (0.37 1.0 0.53 0.11) = 0.410% kept HB3 LYS+ 32 - HB3 LEU 17 8.72 +/- 2.70 4.844% * 3.1842% (0.85 1.0 0.63 0.11) = 0.327% kept HB3 LEU 90 - HB3 LEU 17 11.07 +/- 4.48 12.007% * 1.1838% (0.27 1.0 0.73 1.06) = 0.301% kept QB ALA 42 - HB3 LEU 17 9.98 +/- 3.28 3.630% * 0.0397% (0.34 1.0 0.02 0.02) = 0.003% HD3 LYS+ 81 - HB3 LEU 17 16.44 +/- 6.99 1.667% * 0.0705% (0.60 1.0 0.02 0.02) = 0.002% HD3 LYS+ 60 - HB3 LEU 17 19.81 +/- 6.01 0.869% * 0.0799% (0.67 1.0 0.02 0.02) = 0.001% HG12 ILE 29 - HB3 LEU 17 13.08 +/- 3.94 1.012% * 0.0397% (0.34 1.0 0.02 2.90) = 0.001% HG13 ILE 29 - HB3 LEU 17 13.45 +/- 4.16 1.312% * 0.0230% (0.19 1.0 0.02 2.90) = 0.001% HG2 LYS+ 110 - HB3 LEU 17 20.81 +/- 6.47 0.444% * 0.0179% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 1399 (1.36, 1.75, 45.38 ppm): 8 chemical-shift based assignments, quality = 0.982, support = 6.44, residual support = 122.4: O HB3 LEU 17 - HB2 LEU 17 1.75 +/- 0.00 93.700% * 99.4693% (0.98 10.0 6.44 122.45) = 99.995% kept QB ALA 11 - HB2 LEU 17 9.64 +/- 2.03 1.649% * 0.0943% (0.93 1.0 0.02 0.02) = 0.002% HB3 LYS+ 20 - HB2 LEU 17 9.45 +/- 2.22 1.267% * 0.0962% (0.95 1.0 0.02 0.10) = 0.001% QG2 THR 39 - HB2 LEU 17 9.82 +/- 3.55 1.692% * 0.0485% (0.48 1.0 0.02 0.02) = 0.001% HG3 LYS+ 81 - HB2 LEU 17 16.00 +/- 6.84 0.457% * 0.0962% (0.95 1.0 0.02 0.02) = 0.000% HG3 ARG+ 22 - HB2 LEU 17 15.71 +/- 2.71 0.249% * 0.0962% (0.95 1.0 0.02 0.02) = 0.000% HG13 ILE 68 - HB2 LEU 17 17.27 +/- 7.49 0.692% * 0.0308% (0.30 1.0 0.02 0.02) = 0.000% HG2 LYS+ 78 - HB2 LEU 17 15.38 +/- 5.11 0.295% * 0.0685% (0.68 1.0 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 1400 (1.36, 1.36, 45.38 ppm): 1 diagonal assignment: HB3 LEU 17 - HB3 LEU 17 (0.96) kept Peak 1401 (0.93, 1.75, 45.38 ppm): 16 chemical-shift based assignments, quality = 0.914, support = 5.72, residual support = 121.0: O QD1 LEU 17 - HB2 LEU 17 2.77 +/- 0.38 45.732% * 93.9006% (0.92 10.0 5.78 122.45) = 98.807% kept HB2 ARG+ 84 - HB2 LEU 17 12.70 +/- 6.31 7.941% * 3.1924% (0.96 1.0 0.65 2.69) = 0.583% kept QG2 ILE 29 - HB2 LEU 17 10.14 +/- 3.99 11.565% * 1.5189% (0.41 1.0 0.73 2.90) = 0.404% kept QG2 VAL 73 - HB2 LEU 17 13.10 +/- 7.04 10.384% * 0.7308% (0.45 1.0 0.32 0.17) = 0.175% kept QG2 VAL 80 - HB2 LEU 17 11.92 +/- 5.14 6.000% * 0.0912% (0.89 1.0 0.02 0.02) = 0.013% QG2 VAL 62 - HB2 LEU 17 14.16 +/- 3.94 5.764% * 0.0576% (0.56 1.0 0.02 0.02) = 0.008% HG12 ILE 68 - HB2 LEU 17 17.16 +/- 7.17 1.760% * 0.1008% (0.98 1.0 0.02 0.02) = 0.004% HG3 LYS+ 110 - HB2 LEU 17 20.99 +/- 6.73 0.533% * 0.0982% (0.96 1.0 0.02 0.02) = 0.001% QD1 LEU 67 - HB2 LEU 17 12.47 +/- 4.48 1.770% * 0.0254% (0.25 1.0 0.02 0.22) = 0.001% QG1 VAL 47 - HB2 LEU 17 11.80 +/- 3.47 2.105% * 0.0201% (0.20 1.0 0.02 0.02) = 0.001% QG2 VAL 99 - HB2 LEU 17 11.19 +/- 2.97 2.703% * 0.0138% (0.13 1.0 0.02 0.11) = 0.001% HG3 LYS+ 117 - HB2 LEU 17 17.15 +/- 8.97 0.932% * 0.0314% (0.31 1.0 0.02 0.02) = 0.001% QG2 VAL 40 - HB2 LEU 17 11.45 +/- 2.28 1.276% * 0.0157% (0.15 1.0 0.02 0.02) = 0.000% QG2 VAL 105 - HB2 LEU 17 20.06 +/- 4.40 0.198% * 0.0962% (0.94 1.0 0.02 0.02) = 0.000% QG2 VAL 87 - HB2 LEU 17 12.29 +/- 3.87 1.158% * 0.0157% (0.15 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - HB2 LEU 17 20.83 +/- 4.47 0.179% * 0.0912% (0.89 1.0 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 1402 (0.93, 1.36, 45.37 ppm): 14 chemical-shift based assignments, quality = 0.908, support = 5.95, residual support = 120.6: O QD1 LEU 17 - HB3 LEU 17 2.71 +/- 0.43 51.281% * 93.5222% (0.92 10.0 6.02 122.45) = 98.505% kept QG2 ILE 29 - HB3 LEU 17 10.00 +/- 3.82 12.533% * 3.2002% (0.43 1.0 1.44 2.90) = 0.824% kept QG2 VAL 73 - HB3 LEU 17 13.11 +/- 6.93 12.056% * 2.5757% (0.47 1.0 1.07 0.17) = 0.638% kept HB2 ARG+ 84 - HB3 LEU 17 12.78 +/- 6.01 5.163% * 0.0969% (0.95 1.0 0.02 2.69) = 0.010% QG2 VAL 80 - HB3 LEU 17 11.92 +/- 4.90 5.667% * 0.0858% (0.84 1.0 0.02 0.02) = 0.010% QG2 VAL 62 - HB3 LEU 17 14.15 +/- 3.98 4.476% * 0.0600% (0.59 1.0 0.02 0.02) = 0.006% HG12 ILE 68 - HB3 LEU 17 17.20 +/- 7.08 1.541% * 0.0969% (0.95 1.0 0.02 0.02) = 0.003% HG3 LYS+ 110 - HB3 LEU 17 20.62 +/- 6.41 0.497% * 0.0935% (0.92 1.0 0.02 0.02) = 0.001% QD1 LEU 67 - HB3 LEU 17 12.53 +/- 4.35 1.562% * 0.0220% (0.22 1.0 0.02 0.22) = 0.001% QG2 VAL 99 - HB3 LEU 17 10.88 +/- 2.95 2.128% * 0.0153% (0.15 1.0 0.02 0.11) = 0.001% QG1 VAL 47 - HB3 LEU 17 11.73 +/- 3.58 1.832% * 0.0173% (0.17 1.0 0.02 0.02) = 0.001% HG3 LYS+ 117 - HB3 LEU 17 17.47 +/- 8.71 0.902% * 0.0275% (0.27 1.0 0.02 0.02) = 0.001% QG2 VAL 105 - HB3 LEU 17 19.87 +/- 4.13 0.190% * 0.0954% (0.93 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - HB3 LEU 17 20.61 +/- 4.22 0.172% * 0.0913% (0.89 1.0 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 1403 (0.84, 1.75, 45.37 ppm): 9 chemical-shift based assignments, quality = 0.386, support = 5.23, residual support = 117.4: O QD2 LEU 17 - HB2 LEU 17 2.65 +/- 0.37 59.234% * 83.7374% (0.37 10.0 5.41 122.45) = 95.155% kept QG1 VAL 94 - HB2 LEU 17 6.23 +/- 2.23 20.294% * 11.6813% (0.61 1.0 1.73 18.67) = 4.548% kept QG1 VAL 13 - HB2 LEU 17 8.36 +/- 1.90 3.283% * 3.0426% (0.87 1.0 0.31 0.02) = 0.192% kept QG2 VAL 13 - HB2 LEU 17 7.69 +/- 1.99 4.486% * 0.9567% (0.94 1.0 0.09 0.02) = 0.082% QD1 ILE 29 - HB2 LEU 17 11.99 +/- 3.71 2.632% * 0.1935% (0.87 1.0 0.02 2.90) = 0.010% QD1 LEU 90 - HB2 LEU 17 9.83 +/- 3.61 4.672% * 0.0556% (0.25 1.0 0.02 1.06) = 0.005% QD2 LEU 90 - HB2 LEU 17 10.14 +/- 3.47 4.061% * 0.0620% (0.28 1.0 0.02 1.06) = 0.005% HG2 LYS+ 117 - HB2 LEU 17 17.36 +/- 8.68 0.818% * 0.2211% (0.99 1.0 0.02 0.02) = 0.003% QG2 ILE 100 - HB2 LEU 17 16.06 +/- 3.30 0.520% * 0.0497% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 1404 (4.36, 3.53, 45.27 ppm): 8 chemical-shift based assignments, quality = 0.905, support = 2.0, residual support = 14.9: O T HA2 GLY 26 - HA1 GLY 26 1.75 +/- 0.00 92.514% * 92.8687% (0.91 10.0 10.00 2.00 14.90) = 99.592% kept HA SER 27 - HA1 GLY 26 4.66 +/- 0.32 5.162% * 6.7909% (0.52 1.0 1.00 2.56 6.72) = 0.406% kept HA LYS+ 60 - HA1 GLY 26 16.79 +/- 3.95 1.298% * 0.0680% (0.66 1.0 1.00 0.02 0.02) = 0.001% HA TRP 51 - HA1 GLY 26 11.67 +/- 2.77 0.696% * 0.0716% (0.70 1.0 1.00 0.02 0.02) = 0.001% HB THR 61 - HA1 GLY 26 16.78 +/- 3.61 0.189% * 0.0886% (0.87 1.0 1.00 0.02 0.02) = 0.000% HA ALA 37 - HA1 GLY 26 23.39 +/- 2.92 0.048% * 0.0568% (0.55 1.0 1.00 0.02 0.02) = 0.000% HA ALA 91 - HA1 GLY 26 24.23 +/- 3.82 0.046% * 0.0320% (0.31 1.0 1.00 0.02 0.02) = 0.000% HA SER 88 - HA1 GLY 26 24.56 +/- 3.93 0.048% * 0.0234% (0.23 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 1405 (3.91, 3.93, 45.15 ppm): 5 chemical-shift based assignments, quality = 0.249, support = 1.6, residual support = 2.24: HD2 PRO 116 - HA1 GLY 114 3.12 +/- 0.84 78.921% * 41.8048% (0.15 1.00 1.89 2.73) = 79.354% kept HB2 SER 77 - HA1 GLY 114 16.41 +/- 5.41 18.091% * 46.8603% (0.65 1.00 0.47 0.34) = 20.390% kept T HB THR 96 - HA1 GLY 114 20.87 +/- 5.77 0.933% * 10.4360% (0.34 10.00 0.02 0.02) = 0.234% kept HD2 PRO 86 - HA1 GLY 114 19.92 +/- 6.03 1.067% * 0.5515% (0.18 1.00 0.02 0.02) = 0.014% HD3 PRO 35 - HA1 GLY 114 20.11 +/- 5.03 0.988% * 0.3474% (0.11 1.00 0.02 0.02) = 0.008% Distance limit 2.40 A violated in 0 structures by 0.55 A, kept. Peak 1406 (3.91, 3.88, 45.18 ppm): 4 chemical-shift based assignments, quality = 0.102, support = 1.87, residual support = 2.65: T HD2 PRO 116 - HA2 GLY 114 3.00 +/- 0.77 77.543% * 85.8595% (0.09 10.00 1.92 2.73) = 96.756% kept HB2 SER 77 - HA2 GLY 114 16.76 +/- 4.84 17.309% * 12.6198% (0.56 1.00 0.44 0.34) = 3.174% kept T HD2 PRO 86 - HA2 GLY 114 19.83 +/- 6.16 3.717% * 1.1461% (0.11 10.00 0.02 0.02) = 0.062% HB THR 96 - HA2 GLY 114 20.90 +/- 5.16 1.431% * 0.3746% (0.37 1.00 0.02 0.02) = 0.008% Distance limit 2.40 A violated in 0 structures by 0.56 A, kept. Not enough quality. Peak unassigned. Peak 1407 (2.95, 4.29, 45.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1408 (-0.01, 4.29, 45.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1409 (4.06, 4.02, 44.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1410 (4.05, 4.10, 44.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1412 (0.52, 4.30, 44.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1418 (1.76, 3.16, 43.82 ppm): 16 chemical-shift based assignments, quality = 0.257, support = 1.68, residual support = 24.6: O T HG3 ARG+ 53 - HD2 ARG+ 53 2.59 +/- 0.28 67.688% * 16.7838% (0.08 10.0 10.00 1.88 38.75) = 61.679% kept T HB3 GLU- 18 - HD3 ARG+ 84 13.38 +/- 7.14 8.166% * 66.4307% (0.51 1.0 10.00 1.18 1.49) = 29.451% kept HB2 LEU 17 - HD3 ARG+ 84 12.44 +/- 7.18 10.419% * 15.5270% (0.70 1.0 1.00 1.99 2.69) = 8.783% kept HG3 ARG+ 53 - HD3 ARG+ 84 18.60 +/- 5.03 2.507% * 0.4537% (0.29 1.0 1.00 0.14 0.02) = 0.062% HG2 PRO 31 - HD3 ARG+ 84 15.80 +/- 6.12 2.358% * 0.0387% (0.17 1.0 1.00 0.02 0.02) = 0.005% HB3 LEU 23 - HD2 ARG+ 53 10.88 +/- 4.02 3.168% * 0.0271% (0.12 1.0 1.00 0.02 0.02) = 0.005% T HB3 GLU- 18 - HD2 ARG+ 53 20.34 +/- 3.20 0.231% * 0.2893% (0.13 1.0 10.00 0.02 0.02) = 0.004% HB2 LYS+ 117 - HD3 ARG+ 84 18.51 +/- 5.12 0.355% * 0.1125% (0.51 1.0 1.00 0.02 0.02) = 0.002% HB3 LEU 23 - HD3 ARG+ 84 17.93 +/- 4.33 0.362% * 0.1055% (0.47 1.0 1.00 0.02 0.02) = 0.002% HB ILE 48 - HD3 ARG+ 84 17.94 +/- 4.33 0.471% * 0.0780% (0.35 1.0 1.00 0.02 0.02) = 0.002% HG3 LYS+ 63 - HD3 ARG+ 84 18.78 +/- 5.58 0.603% * 0.0434% (0.19 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 117 - HD2 ARG+ 53 23.24 +/- 7.18 0.691% * 0.0289% (0.13 1.0 1.00 0.02 0.02) = 0.001% HB ILE 48 - HD2 ARG+ 53 11.59 +/- 2.39 0.985% * 0.0200% (0.09 1.0 1.00 0.02 0.02) = 0.001% HB2 LEU 17 - HD2 ARG+ 53 19.91 +/- 4.12 0.279% * 0.0401% (0.18 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 31 - HD2 ARG+ 53 17.11 +/- 4.11 0.962% * 0.0100% (0.04 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 63 - HD2 ARG+ 53 15.47 +/- 3.89 0.756% * 0.0112% (0.05 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 1419 (0.93, 3.17, 43.84 ppm): 30 chemical-shift based assignments, quality = 0.797, support = 1.44, residual support = 20.1: O HB2 ARG+ 84 - HD3 ARG+ 84 3.16 +/- 0.66 26.200% * 90.9646% (0.80 10.0 1.47 20.69) = 96.797% kept QD1 LEU 17 - HD3 ARG+ 84 10.06 +/- 6.03 12.217% * 4.3972% (0.76 1.0 0.75 2.69) = 2.182% kept QG2 VAL 80 - HD3 ARG+ 84 6.91 +/- 2.50 12.208% * 1.0297% (0.78 1.0 0.17 0.02) = 0.511% kept QG2 VAL 73 - HD3 ARG+ 84 10.56 +/- 3.23 7.686% * 0.6349% (0.35 1.0 0.24 0.02) = 0.198% kept QG2 VAL 40 - HD3 ARG+ 84 10.75 +/- 4.49 8.120% * 0.5450% (0.15 1.0 0.48 0.02) = 0.180% kept QD1 LEU 67 - HD3 ARG+ 84 10.29 +/- 2.54 2.482% * 0.7096% (0.24 1.0 0.39 0.02) = 0.072% HG12 ILE 68 - HD3 ARG+ 84 13.96 +/- 3.89 1.004% * 0.9293% (0.85 1.0 0.14 0.02) = 0.038% QG2 ILE 29 - HD3 ARG+ 84 12.07 +/- 3.73 2.841% * 0.0492% (0.32 1.0 0.02 0.02) = 0.006% QG2 VAL 87 - HD3 ARG+ 84 8.95 +/- 1.75 2.928% * 0.0229% (0.15 1.0 0.02 0.02) = 0.003% QG1 VAL 47 - HD3 ARG+ 84 13.32 +/- 4.67 1.819% * 0.0292% (0.19 1.0 0.02 0.02) = 0.002% QG1 VAL 47 - HD2 ARG+ 53 10.68 +/- 3.82 7.713% * 0.0052% (0.03 1.0 0.02 0.02) = 0.002% QG2 VAL 62 - HD3 ARG+ 84 15.02 +/- 4.20 0.560% * 0.0689% (0.45 1.0 0.02 0.02) = 0.002% HG3 LYS+ 110 - HD3 ARG+ 84 20.66 +/- 5.42 0.271% * 0.1284% (0.83 1.0 0.02 0.02) = 0.001% QD1 LEU 67 - HD2 ARG+ 53 14.39 +/- 4.90 3.515% * 0.0065% (0.04 1.0 0.02 0.02) = 0.001% QG2 VAL 105 - HD3 ARG+ 84 19.68 +/- 5.75 0.185% * 0.1209% (0.78 1.0 0.02 0.02) = 0.001% QG1 VAL 105 - HD3 ARG+ 84 20.58 +/- 5.46 0.157% * 0.1136% (0.73 1.0 0.02 0.02) = 0.001% QG2 VAL 80 - HD2 ARG+ 53 14.71 +/- 5.61 0.772% * 0.0216% (0.14 1.0 0.02 0.02) = 0.001% HG3 LYS+ 117 - HD2 ARG+ 53 22.81 +/- 7.60 2.019% * 0.0080% (0.05 1.0 0.02 0.02) = 0.001% QG2 VAL 62 - HD2 ARG+ 53 12.04 +/- 3.29 1.081% * 0.0123% (0.08 1.0 0.02 0.02) = 0.001% QG2 VAL 105 - HD2 ARG+ 53 16.43 +/- 5.26 0.600% * 0.0216% (0.14 1.0 0.02 0.02) = 0.001% HB2 ARG+ 84 - HD2 ARG+ 53 18.68 +/- 5.75 0.585% * 0.0222% (0.14 1.0 0.02 0.02) = 0.001% QG2 ILE 29 - HD2 ARG+ 53 9.62 +/- 2.55 1.391% * 0.0088% (0.06 1.0 0.02 0.02) = 0.000% HG3 LYS+ 117 - HD3 ARG+ 84 18.59 +/- 5.65 0.257% * 0.0447% (0.29 1.0 0.02 0.02) = 0.000% HG12 ILE 68 - HD2 ARG+ 53 18.55 +/- 5.36 0.475% * 0.0234% (0.15 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - HD2 ARG+ 53 17.29 +/- 5.62 0.361% * 0.0203% (0.13 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - HD2 ARG+ 53 21.97 +/- 6.07 0.272% * 0.0230% (0.15 1.0 0.02 0.02) = 0.000% QG2 VAL 73 - HD2 ARG+ 53 16.72 +/- 4.39 0.606% * 0.0096% (0.06 1.0 0.02 0.02) = 0.000% QG2 VAL 40 - HD2 ARG+ 53 14.86 +/- 4.33 1.177% * 0.0041% (0.03 1.0 0.02 0.02) = 0.000% QD1 LEU 17 - HD2 ARG+ 53 16.15 +/- 3.01 0.228% * 0.0210% (0.14 1.0 0.02 0.02) = 0.000% QG2 VAL 87 - HD2 ARG+ 53 18.82 +/- 5.65 0.271% * 0.0041% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 1423 (3.77, 3.77, 43.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1432 (3.28, 3.28, 43.41 ppm): 2 diagonal assignments: HE3 LYS+ 63 - HE3 LYS+ 63 (0.99) kept HD3 ARG+ 53 - HD3 ARG+ 53 (0.90) kept Peak 1438 (3.14, 3.14, 43.59 ppm): 1 diagonal assignment: HD2 ARG+ 53 - HD2 ARG+ 53 (0.78) kept Peak 1442 (1.78, 3.28, 43.42 ppm): 16 chemical-shift based assignments, quality = 0.926, support = 1.69, residual support = 34.3: O T HG3 ARG+ 53 - HD3 ARG+ 53 2.51 +/- 0.20 49.228% * 60.6903% (0.91 10.0 10.00 1.88 38.75) = 75.790% kept O HG3 LYS+ 63 - HE3 LYS+ 63 3.30 +/- 0.51 26.623% * 32.8837% (0.99 10.0 1.00 1.00 20.25) = 22.208% kept HB3 LYS+ 63 - HE3 LYS+ 63 4.17 +/- 0.69 14.821% * 5.2853% (0.72 1.0 1.00 2.21 20.25) = 1.987% kept T HG3 ARG+ 53 - HE3 LYS+ 63 16.07 +/- 3.88 0.431% * 0.6461% (0.97 1.0 10.00 0.02 0.02) = 0.007% HB3 ARG+ 84 - HD3 ARG+ 53 19.25 +/- 5.70 2.229% * 0.0211% (0.32 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 31 - HE3 LYS+ 63 20.49 +/- 5.48 0.620% * 0.0653% (0.98 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 31 - HD3 ARG+ 53 17.32 +/- 4.37 0.630% * 0.0614% (0.92 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 108 - HE3 LYS+ 63 19.36 +/- 6.74 0.785% * 0.0479% (0.72 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 63 - HD3 ARG+ 53 15.50 +/- 3.91 0.515% * 0.0618% (0.93 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 109 - HE3 LYS+ 63 19.17 +/- 6.84 2.124% * 0.0115% (0.17 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 63 - HD3 ARG+ 53 15.40 +/- 3.96 0.482% * 0.0450% (0.68 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 18 - HE3 LYS+ 63 20.92 +/- 4.44 0.357% * 0.0528% (0.79 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 108 - HD3 ARG+ 53 21.22 +/- 5.28 0.339% * 0.0450% (0.68 1.0 1.00 0.02 0.02) = 0.000% HB3 ARG+ 84 - HE3 LYS+ 63 19.52 +/- 6.29 0.454% * 0.0225% (0.34 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 18 - HD3 ARG+ 53 20.37 +/- 3.54 0.139% * 0.0496% (0.75 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 109 - HD3 ARG+ 53 22.02 +/- 5.61 0.223% * 0.0108% (0.16 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 1443 (0.75, 2.64, 43.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1444 (0.74, 2.46, 43.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1450 (9.04, 3.48, 42.73 ppm): 2 chemical-shift based assignments, quality = 0.715, support = 3.39, residual support = 12.0: O HN GLY 30 - HA1 GLY 30 2.53 +/- 0.26 92.895% * 99.8927% (0.72 10.0 3.39 11.97) = 99.992% kept HN THR 79 - HA1 GLY 30 15.38 +/- 5.12 7.105% * 0.1073% (0.77 1.0 0.02 0.02) = 0.008% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 1451 (8.25, 2.79, 42.86 ppm): 18 chemical-shift based assignments, quality = 0.404, support = 2.42, residual support = 13.6: O HN GLY 58 - HA1 GLY 58 2.53 +/- 0.22 41.416% * 56.9124% (0.41 10.0 2.99 13.64) = 61.334% kept O HN GLY 58 - HA2 GLY 58 2.66 +/- 0.26 36.114% * 40.9899% (0.39 10.0 1.51 13.64) = 38.520% kept HN SER 49 - HA1 GLY 58 7.05 +/- 1.64 4.845% * 0.9102% (0.29 1.0 0.46 0.02) = 0.115% kept HN LEU 67 - HA2 GLY 58 13.05 +/- 5.19 7.966% * 0.0674% (0.49 1.0 0.02 0.02) = 0.014% HN LEU 67 - HA1 GLY 58 13.07 +/- 5.15 3.492% * 0.0709% (0.51 1.0 0.02 0.02) = 0.006% HN SER 49 - HA2 GLY 58 7.46 +/- 1.87 2.934% * 0.0379% (0.27 1.0 0.02 0.02) = 0.003% HN ASP- 115 - HA2 GLY 58 18.70 +/- 6.71 0.873% * 0.1102% (0.80 1.0 0.02 0.02) = 0.003% HN ASP- 115 - HA1 GLY 58 18.83 +/- 6.50 0.555% * 0.1159% (0.84 1.0 0.02 0.02) = 0.002% HN LYS+ 81 - HA2 GLY 58 17.16 +/- 6.52 0.424% * 0.0674% (0.49 1.0 0.02 0.02) = 0.001% HN THR 106 - HA1 GLY 58 18.32 +/- 4.00 0.216% * 0.1169% (0.85 1.0 0.02 0.02) = 0.001% HN LYS+ 81 - HA1 GLY 58 17.19 +/- 6.43 0.330% * 0.0709% (0.51 1.0 0.02 0.02) = 0.001% HN THR 106 - HA2 GLY 58 18.59 +/- 4.12 0.194% * 0.1112% (0.80 1.0 0.02 0.02) = 0.001% HN GLN 16 - HA2 GLY 58 21.00 +/- 5.07 0.205% * 0.0890% (0.64 1.0 0.02 0.02) = 0.000% HN GLN 16 - HA1 GLY 58 20.90 +/- 4.50 0.159% * 0.0936% (0.68 1.0 0.02 0.02) = 0.000% HN GLU- 12 - HA2 GLY 58 24.51 +/- 4.81 0.064% * 0.0807% (0.58 1.0 0.02 0.02) = 0.000% HN GLU- 12 - HA1 GLY 58 24.42 +/- 4.16 0.058% * 0.0849% (0.61 1.0 0.02 0.02) = 0.000% HN ASN 89 - HA2 GLY 58 22.11 +/- 3.82 0.082% * 0.0343% (0.25 1.0 0.02 0.02) = 0.000% HN ASN 89 - HA1 GLY 58 22.14 +/- 3.66 0.074% * 0.0361% (0.26 1.0 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 1452 (8.25, 2.22, 42.86 ppm): 9 chemical-shift based assignments, quality = 0.206, support = 2.98, residual support = 13.6: O HN GLY 58 - HA1 GLY 58 2.53 +/- 0.22 78.774% * 97.5047% (0.21 10.0 2.99 13.64) = 99.798% kept HN SER 49 - HA1 GLY 58 7.05 +/- 1.64 8.641% * 1.6159% (0.15 1.0 0.46 0.02) = 0.181% kept HN LEU 67 - HA1 GLY 58 13.07 +/- 5.15 9.080% * 0.1183% (0.25 1.0 0.02 0.02) = 0.014% HN ASP- 115 - HA1 GLY 58 18.83 +/- 6.50 1.568% * 0.1662% (0.35 1.0 0.02 0.02) = 0.003% HN LYS+ 81 - HA1 GLY 58 17.19 +/- 6.43 0.846% * 0.1183% (0.25 1.0 0.02 0.02) = 0.001% HN THR 106 - HA1 GLY 58 18.32 +/- 4.00 0.435% * 0.1707% (0.36 1.0 0.02 0.02) = 0.001% HN GLN 16 - HA1 GLY 58 20.90 +/- 4.50 0.377% * 0.1251% (0.26 1.0 0.02 0.02) = 0.001% HN GLU- 12 - HA1 GLY 58 24.42 +/- 4.16 0.121% * 0.1379% (0.29 1.0 0.02 0.02) = 0.000% HN ASN 89 - HA1 GLY 58 22.14 +/- 3.66 0.159% * 0.0429% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 1454 (7.33, 2.60, 42.79 ppm): 12 chemical-shift based assignments, quality = 0.604, support = 3.37, residual support = 45.3: O QD PHE 34 - HB2 PHE 34 2.56 +/- 0.15 57.281% * 68.5142% (0.58 10.0 3.47 46.42) = 92.770% kept QE PHE 34 - HB2 PHE 34 4.50 +/- 0.04 10.767% * 13.2416% (0.80 1.0 2.81 46.42) = 3.370% kept HZ2 TRP 51 - HA1 GLY 58 6.87 +/- 3.34 14.052% * 8.2768% (0.99 1.0 1.42 7.00) = 2.749% kept HZ PHE 34 - HB2 PHE 34 5.84 +/- 0.00 4.949% * 9.2913% (0.80 1.0 1.97 46.42) = 1.087% kept HN VAL 47 - HA1 GLY 58 9.13 +/- 2.46 8.171% * 0.0753% (0.64 1.0 0.02 0.02) = 0.015% QE PHE 34 - HA1 GLY 58 12.71 +/- 2.73 0.733% * 0.1164% (0.99 1.0 0.02 0.02) = 0.002% HZ PHE 34 - HA1 GLY 58 13.95 +/- 3.37 0.660% * 0.1164% (0.99 1.0 0.02 0.02) = 0.002% HN ARG+ 84 - HB2 PHE 34 13.82 +/- 3.67 1.338% * 0.0572% (0.49 1.0 0.02 0.02) = 0.002% HN VAL 47 - HB2 PHE 34 10.74 +/- 2.02 1.077% * 0.0610% (0.52 1.0 0.02 0.43) = 0.002% QD PHE 34 - HA1 GLY 58 13.98 +/- 2.48 0.461% * 0.0845% (0.72 1.0 0.02 0.02) = 0.001% HN ARG+ 84 - HA1 GLY 58 17.24 +/- 4.64 0.322% * 0.0706% (0.60 1.0 0.02 0.02) = 0.001% HZ2 TRP 51 - HB2 PHE 34 17.57 +/- 1.21 0.190% * 0.0944% (0.80 1.0 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 1455 (4.98, 3.48, 42.75 ppm): 6 chemical-shift based assignments, quality = 0.499, support = 4.9, residual support = 17.9: O HA PRO 31 - HA1 GLY 30 4.50 +/- 0.10 58.868% * 95.8340% (0.50 10.0 4.92 17.97) = 99.508% kept HA ALA 33 - HA1 GLY 30 9.54 +/- 0.58 6.533% * 3.7524% (0.40 1.0 0.99 0.02) = 0.432% kept HA SER 69 - HA1 GLY 30 17.61 +/- 5.77 10.230% * 0.1601% (0.83 1.0 0.02 0.02) = 0.029% HA MET 97 - HA1 GLY 30 10.63 +/- 2.05 7.380% * 0.1414% (0.74 1.0 0.02 0.02) = 0.018% HA HIS+ 98 - HA1 GLY 30 9.85 +/- 2.40 12.854% * 0.0296% (0.15 1.0 0.02 0.02) = 0.007% HA ILE 68 - HA1 GLY 30 16.31 +/- 5.57 4.136% * 0.0824% (0.43 1.0 0.02 0.02) = 0.006% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 1456 (4.73, 3.48, 42.75 ppm): 5 chemical-shift based assignments, quality = 0.375, support = 3.07, residual support = 11.9: O HA2 GLY 30 - HA1 GLY 30 1.75 +/- 0.00 84.431% * 97.5280% (0.37 10.0 3.08 11.97) = 99.645% kept HA LYS+ 20 - HA1 GLY 30 5.28 +/- 1.53 12.698% * 2.3025% (0.64 1.0 0.28 0.17) = 0.354% kept HA VAL 99 - HA1 GLY 30 11.20 +/- 2.98 1.947% * 0.0336% (0.13 1.0 0.02 0.02) = 0.001% HA THR 39 - HA1 GLY 30 12.54 +/- 3.13 0.476% * 0.0816% (0.31 1.0 0.02 0.02) = 0.000% HA THR 61 - HA1 GLY 30 14.03 +/- 4.21 0.449% * 0.0542% (0.21 1.0 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 1458 (3.17, 2.60, 42.85 ppm): 1 diagonal assignment: HA1 GLY 58 - HA1 GLY 58 (0.20) kept Peak 1459 (2.80, 2.22, 42.87 ppm): 1 diagonal assignment: HA1 GLY 58 - HA1 GLY 58 (0.32) kept Peak 1461 (2.60, 2.43, 42.85 ppm): 1 diagonal assignment: HA1 GLY 58 - HA1 GLY 58 (0.76) kept Peak 1464 (2.44, 2.59, 42.78 ppm): 1 diagonal assignment: HA1 GLY 58 - HA1 GLY 58 (0.79) kept Peak 1466 (2.22, 2.79, 42.91 ppm): 1 diagonal assignment: HA1 GLY 58 - HA1 GLY 58 (0.30) kept Peak 1467 (2.23, 2.22, 42.86 ppm): 1 diagonal assignment: HA1 GLY 58 - HA1 GLY 58 (0.14) kept Peak 1469 (1.85, 2.23, 42.87 ppm): 8 chemical-shift based assignments, quality = 0.261, support = 1.7, residual support = 1.9: HB3 LYS+ 60 - HA1 GLY 58 7.52 +/- 1.12 24.820% * 63.1610% (0.36 1.46 0.78) = 53.936% kept HB2 PRO 59 - HA1 GLY 58 6.09 +/- 0.39 39.631% * 33.2598% (0.14 2.01 3.26) = 45.352% kept HB2 LYS+ 66 - HA1 GLY 58 11.98 +/- 4.61 16.169% * 0.6394% (0.27 0.02 0.02) = 0.356% kept HB2 PRO 104 - HA1 GLY 58 16.67 +/- 4.09 5.624% * 0.8786% (0.37 0.02 0.02) = 0.170% kept HB3 LYS+ 72 - HA1 GLY 58 18.44 +/- 5.48 2.792% * 0.8728% (0.37 0.02 0.02) = 0.084% HB VAL 94 - HA1 GLY 58 19.68 +/- 3.34 1.677% * 0.8330% (0.35 0.02 0.02) = 0.048% HG2 PRO 112 - HA1 GLY 58 15.25 +/- 4.78 6.680% * 0.1593% (0.07 0.02 0.02) = 0.037% HG3 LYS+ 120 - HA1 GLY 58 18.92 +/- 5.38 2.607% * 0.1961% (0.08 0.02 0.02) = 0.018% Distance limit 4.50 A violated in 4 structures by 1.10 A, kept. Peak 1470 (1.80, 2.79, 42.90 ppm): 22 chemical-shift based assignments, quality = 0.473, support = 0.305, residual support = 0.02: HG3 ARG+ 53 - HA2 GLY 58 8.41 +/- 2.98 12.018% * 26.2281% (0.39 1.00 0.65 0.02) = 43.014% kept T HG3 ARG+ 53 - HA1 GLY 58 7.57 +/- 2.99 18.012% * 9.8355% (0.48 10.00 0.02 0.02) = 24.175% kept HB3 LYS+ 63 - HA1 GLY 58 10.53 +/- 2.81 6.538% * 9.2953% (0.78 1.00 0.11 0.02) = 8.294% kept HG3 LYS+ 63 - HA1 GLY 58 10.63 +/- 2.32 6.769% * 7.1037% (0.60 1.00 0.11 0.02) = 6.562% kept T HB3 ARG+ 84 - HA1 GLY 58 18.21 +/- 4.24 2.792% * 12.9847% (0.63 10.00 0.02 0.02) = 4.948% kept T HD3 LYS+ 72 - HA1 GLY 58 19.20 +/- 5.77 2.916% * 7.2701% (0.35 10.00 0.02 0.02) = 2.893% kept HB3 LYS+ 63 - HA2 GLY 58 10.17 +/- 3.21 9.925% * 1.3315% (0.64 1.00 0.02 0.02) = 1.803% kept T HD3 LYS+ 117 - HA1 GLY 58 21.05 +/- 6.30 2.213% * 4.5086% (0.22 10.00 0.02 0.02) = 1.361% kept T HG3 LYS+ 108 - HA1 GLY 58 19.01 +/- 3.86 1.722% * 5.0050% (0.24 10.00 0.02 0.02) = 1.176% kept T HB3 GLU- 18 - HA1 GLY 58 18.06 +/- 2.63 1.502% * 5.5314% (0.27 10.00 0.02 0.02) = 1.134% kept HG3 LYS+ 63 - HA2 GLY 58 10.24 +/- 2.63 6.728% * 1.0176% (0.49 1.00 0.02 0.02) = 0.934% kept HG2 PRO 31 - HA2 GLY 58 15.56 +/- 4.10 6.119% * 1.0662% (0.52 1.00 0.02 0.02) = 0.890% kept HG2 PRO 31 - HA1 GLY 58 15.15 +/- 3.65 4.192% * 1.2985% (0.63 1.00 0.02 0.02) = 0.743% kept HB3 ARG+ 84 - HA2 GLY 58 18.13 +/- 4.49 3.315% * 1.0662% (0.52 1.00 0.02 0.02) = 0.482% kept HB3 LYS+ 108 - HA1 GLY 58 19.06 +/- 3.40 1.571% * 1.6216% (0.78 1.00 0.02 0.02) = 0.348% kept HB3 LYS+ 108 - HA2 GLY 58 19.28 +/- 3.41 1.600% * 1.3315% (0.64 1.00 0.02 0.02) = 0.291% kept HD3 LYS+ 72 - HA2 GLY 58 19.23 +/- 5.96 3.167% * 0.5970% (0.29 1.00 0.02 0.02) = 0.258% kept HB2 GLU- 109 - HA1 GLY 58 19.56 +/- 4.67 1.704% * 0.9181% (0.44 1.00 0.02 0.02) = 0.213% kept HB2 GLU- 109 - HA2 GLY 58 19.79 +/- 4.66 1.730% * 0.7539% (0.36 1.00 0.02 0.02) = 0.178% kept HD3 LYS+ 117 - HA2 GLY 58 20.92 +/- 6.35 2.409% * 0.3702% (0.18 1.00 0.02 0.02) = 0.122% kept HG3 LYS+ 108 - HA2 GLY 58 19.20 +/- 3.81 1.610% * 0.4110% (0.20 1.00 0.02 0.02) = 0.090% HB3 GLU- 18 - HA2 GLY 58 18.24 +/- 3.04 1.449% * 0.4542% (0.22 1.00 0.02 0.02) = 0.090% Distance limit 4.50 A violated in 9 structures by 1.26 A, kept. Not enough total support, support cutoff is 0.48 Peak unassigned. Peak 1472 (8.30, 1.56, 42.51 ppm): 12 chemical-shift based assignments, quality = 0.865, support = 2.46, residual support = 12.7: HN ALA 91 - HB3 LEU 90 3.68 +/- 0.40 45.388% * 71.5523% (0.93 2.60 13.68) = 89.057% kept HN ASN 89 - HB3 LEU 90 6.03 +/- 1.04 17.124% * 15.3999% (0.32 1.64 7.38) = 7.232% kept HN ASN 76 - HB3 LEU 90 13.27 +/- 7.77 20.078% * 4.3761% (0.29 0.52 0.02) = 2.409% kept HN ALA 91 - HB ILE 19 10.40 +/- 2.74 6.156% * 7.4658% (0.25 1.02 0.02) = 1.260% kept HN ASP- 28 - HB3 LEU 90 19.45 +/- 5.01 1.361% * 0.3993% (0.68 0.02 0.02) = 0.015% HN GLY 114 - HB3 LEU 90 19.72 +/- 7.95 2.279% * 0.1224% (0.21 0.02 0.02) = 0.008% HN VAL 99 - HB3 LEU 90 17.60 +/- 3.07 0.581% * 0.3557% (0.60 0.02 0.02) = 0.006% HN VAL 99 - HB ILE 19 10.87 +/- 1.38 1.864% * 0.0946% (0.16 0.02 0.02) = 0.005% HN ASN 89 - HB ILE 19 12.98 +/- 3.20 2.691% * 0.0499% (0.08 0.02 0.02) = 0.004% HN ASP- 28 - HB ILE 19 12.68 +/- 1.31 1.169% * 0.1062% (0.18 0.02 0.02) = 0.003% HN ASN 76 - HB ILE 19 14.50 +/- 2.22 0.924% * 0.0452% (0.08 0.02 0.02) = 0.001% HN GLY 114 - HB ILE 19 19.00 +/- 2.58 0.386% * 0.0326% (0.06 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 1473 (4.30, 1.62, 42.50 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1474 (4.29, 1.56, 42.49 ppm): 32 chemical-shift based assignments, quality = 0.746, support = 2.8, residual support = 13.8: O HA LEU 90 - HB3 LEU 90 2.56 +/- 0.22 41.565% * 96.8890% (0.75 10.0 2.81 13.87) = 99.164% kept HA GLU- 75 - HB3 LEU 90 12.83 +/- 8.60 18.659% * 1.7050% (0.14 1.0 1.83 8.33) = 0.783% kept HA ASP- 36 - HB3 LEU 90 12.53 +/- 4.63 5.630% * 0.1145% (0.89 1.0 0.02 0.02) = 0.016% HA CYS 121 - HB3 LEU 90 15.19 +/- 7.89 2.427% * 0.1207% (0.94 1.0 0.02 0.02) = 0.007% HA VAL 94 - HB3 LEU 90 9.38 +/- 2.91 3.138% * 0.0637% (0.49 1.0 0.02 0.02) = 0.005% HB3 CYS 121 - HB3 LEU 90 15.46 +/- 8.27 1.375% * 0.1145% (0.89 1.0 0.02 0.02) = 0.004% HA LEU 90 - HB ILE 19 10.83 +/- 2.91 4.027% * 0.0325% (0.25 1.0 0.02 0.63) = 0.003% HA VAL 94 - HB ILE 19 6.97 +/- 2.17 5.535% * 0.0214% (0.17 1.0 0.02 0.64) = 0.003% HA ALA 93 - HB3 LEU 90 8.26 +/- 1.67 2.480% * 0.0373% (0.29 1.0 0.02 0.02) = 0.002% HA ASP- 36 - HB ILE 19 8.20 +/- 1.73 2.403% * 0.0384% (0.30 1.0 0.02 0.02) = 0.002% HA SER 85 - HB3 LEU 90 10.75 +/- 2.65 0.980% * 0.0589% (0.46 1.0 0.02 0.02) = 0.001% HA SER 85 - HB ILE 19 12.44 +/- 4.17 2.671% * 0.0198% (0.15 1.0 0.02 0.02) = 0.001% HA ARG+ 84 - HB3 LEU 90 11.49 +/- 4.06 0.841% * 0.0589% (0.46 1.0 0.02 0.02) = 0.001% HA VAL 122 - HB3 LEU 90 16.52 +/- 7.33 0.521% * 0.0879% (0.68 1.0 0.02 0.02) = 0.001% HA ILE 29 - HB3 LEU 90 17.28 +/- 4.76 0.387% * 0.0589% (0.46 1.0 0.02 0.02) = 0.001% HA ARG+ 84 - HB ILE 19 12.72 +/- 3.90 1.055% * 0.0198% (0.15 1.0 0.02 0.02) = 0.001% HA ALA 93 - HB ILE 19 8.92 +/- 2.17 1.593% * 0.0125% (0.10 1.0 0.02 0.02) = 0.000% HA ILE 29 - HB ILE 19 9.97 +/- 1.48 0.961% * 0.0198% (0.15 1.0 0.02 0.02) = 0.000% HA VAL 65 - HB3 LEU 90 18.80 +/- 7.52 0.332% * 0.0497% (0.39 1.0 0.02 0.02) = 0.000% HA CYS 121 - HB ILE 19 15.84 +/- 3.46 0.337% * 0.0405% (0.31 1.0 0.02 0.02) = 0.000% HA VAL 122 - HB ILE 19 17.66 +/- 3.98 0.457% * 0.0295% (0.23 1.0 0.02 0.02) = 0.000% HB3 CYS 121 - HB ILE 19 16.19 +/- 3.52 0.313% * 0.0384% (0.30 1.0 0.02 0.02) = 0.000% HA THR 106 - HB3 LEU 90 25.27 +/- 7.18 0.096% * 0.1199% (0.93 1.0 0.02 0.02) = 0.000% HA PRO 52 - HB3 LEU 90 23.46 +/- 6.76 0.120% * 0.0589% (0.46 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HB3 LEU 90 21.85 +/- 4.43 0.118% * 0.0589% (0.46 1.0 0.02 0.02) = 0.000% HA THR 106 - HB ILE 19 22.17 +/- 4.17 0.160% * 0.0402% (0.31 1.0 0.02 0.02) = 0.000% HA PRO 52 - HB ILE 19 17.61 +/- 3.39 0.320% * 0.0198% (0.15 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HB ILE 19 15.87 +/- 2.73 0.279% * 0.0198% (0.15 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HB3 LEU 90 19.90 +/- 6.90 0.250% * 0.0212% (0.16 1.0 0.02 0.02) = 0.000% HA VAL 65 - HB ILE 19 16.14 +/- 3.36 0.313% * 0.0167% (0.13 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HB ILE 19 13.99 +/- 2.78 0.420% * 0.0063% (0.05 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HB ILE 19 16.77 +/- 2.61 0.235% * 0.0071% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 1480 (3.13, 3.12, 42.46 ppm): 4 diagonal assignments: HE3 LYS+ 108 - HE3 LYS+ 108 (0.93) kept HE3 LYS+ 72 - HE3 LYS+ 72 (0.85) kept HE3 LYS+ 117 - HE3 LYS+ 117 (0.83) kept HA1 GLY 58 - HA1 GLY 58 (0.02) kept Peak 1486 (2.99, 2.98, 42.50 ppm): 4 diagonal assignments: HE2 LYS+ 117 - HE2 LYS+ 117 (0.58) kept HE3 LYS+ 113 - HE3 LYS+ 113 (0.36) kept HE3 LYS+ 55 - HE3 LYS+ 55 (0.23) kept HA1 GLY 58 - HA1 GLY 58 (0.08) kept Peak 1488 (2.90, 1.57, 42.39 ppm): 12 chemical-shift based assignments, quality = 0.376, support = 0.02, residual support = 0.02: T HE3 LYS+ 60 - HB ILE 19 17.81 +/- 3.62 7.367% * 16.3943% (0.12 10.00 0.02 0.02) = 18.127% kept HE3 LYS+ 81 - HB3 LEU 90 17.21 +/- 6.23 11.294% * 8.8838% (0.66 1.00 0.02 0.02) = 15.060% kept HB2 HIS+ 98 - HB ILE 19 11.36 +/- 1.29 17.251% * 5.0246% (0.37 1.00 0.02 0.02) = 13.010% kept T HE3 LYS+ 60 - HB3 LEU 90 22.82 +/- 5.66 2.889% * 21.0483% (0.16 10.00 0.02 0.02) = 9.127% kept HB2 CYS 121 - HB3 LEU 90 15.56 +/- 8.34 19.972% * 2.9572% (0.22 1.00 0.02 0.02) = 8.865% kept HA1 GLY 58 - HB ILE 19 15.24 +/- 2.07 9.287% * 5.7140% (0.42 1.00 0.02 0.02) = 7.965% kept HE3 LYS+ 81 - HB ILE 19 17.56 +/- 6.31 7.571% * 6.9195% (0.51 1.00 0.02 0.02) = 7.863% kept HB3 ASN 57 - HB ILE 19 17.61 +/- 2.32 5.676% * 7.4295% (0.55 1.00 0.02 0.02) = 6.330% kept HB2 HIS+ 98 - HB3 LEU 90 18.41 +/- 2.13 4.008% * 6.4510% (0.48 1.00 0.02 0.02) = 3.881% kept HB3 ASN 57 - HB3 LEU 90 23.25 +/- 4.40 2.447% * 9.5386% (0.70 1.00 0.02 0.02) = 3.503% kept HB2 CYS 121 - HB ILE 19 16.44 +/- 3.33 9.538% * 2.3033% (0.17 1.00 0.02 0.02) = 3.297% kept HA1 GLY 58 - HB3 LEU 90 21.55 +/- 4.03 2.699% * 7.3360% (0.54 1.00 0.02 0.02) = 2.972% kept Distance limit 3.31 A violated in 19 structures by 4.70 A, eliminated. Peak unassigned. Peak 1496 (2.44, 2.43, 42.69 ppm): 1 diagonal assignment: HA1 GLY 58 - HA1 GLY 58 (0.54) kept Peak 1499 (1.82, 3.12, 42.45 ppm): 40 chemical-shift based assignments, quality = 0.872, support = 1.19, residual support = 23.0: O T HD3 LYS+ 117 - HE3 LYS+ 117 2.78 +/- 0.23 23.229% * 31.3124% (0.87 10.0 10.00 1.00 12.36) = 33.694% kept O T HG3 LYS+ 108 - HE3 LYS+ 108 3.02 +/- 0.63 21.104% * 34.2654% (0.95 10.0 10.00 1.00 15.74) = 33.499% kept O T HD3 LYS+ 72 - HE3 LYS+ 72 2.77 +/- 0.26 23.545% * 29.4347% (0.81 10.0 10.00 1.56 42.05) = 32.104% kept HB3 LYS+ 108 - HE3 LYS+ 108 4.31 +/- 0.71 9.234% * 1.1685% (0.24 1.0 1.00 2.71 15.74) = 0.500% kept T HB2 PRO 59 - HA1 GLY 58 6.09 +/- 0.39 2.332% * 1.5111% (0.04 1.0 10.00 2.01 3.26) = 0.163% kept T HG3 LYS+ 108 - HE3 LYS+ 72 18.73 +/- 6.55 0.618% * 0.3160% (0.87 1.0 10.00 0.02 0.02) = 0.009% T HD3 LYS+ 72 - HE3 LYS+ 108 19.00 +/- 6.32 0.522% * 0.3191% (0.88 1.0 10.00 0.02 0.02) = 0.008% T HD3 LYS+ 72 - HE3 LYS+ 117 16.47 +/- 4.00 0.249% * 0.2897% (0.80 1.0 10.00 0.02 0.02) = 0.003% T HD3 LYS+ 117 - HE3 LYS+ 72 17.01 +/- 4.76 0.216% * 0.3182% (0.88 1.0 10.00 0.02 0.02) = 0.003% HB3 ARG+ 84 - HE3 LYS+ 72 15.86 +/- 5.67 2.654% * 0.0193% (0.53 1.0 1.00 0.02 0.02) = 0.002% T HD3 LYS+ 117 - HE3 LYS+ 108 21.22 +/- 5.64 0.135% * 0.3449% (0.95 1.0 10.00 0.02 0.02) = 0.002% HB2 GLU- 109 - HE3 LYS+ 108 8.07 +/- 1.79 1.531% * 0.0289% (0.80 1.0 1.00 0.02 6.46) = 0.002% HB2 GLU- 109 - HE3 LYS+ 72 18.92 +/- 7.42 1.587% * 0.0266% (0.74 1.0 1.00 0.02 0.02) = 0.002% HB3 LYS+ 60 - HA1 GLY 58 7.52 +/- 1.12 1.816% * 0.0223% (0.01 1.0 1.00 1.46 0.78) = 0.002% T HG3 LYS+ 108 - HE3 LYS+ 117 21.25 +/- 5.11 0.110% * 0.3110% (0.86 1.0 10.00 0.02 0.02) = 0.002% HB2 PRO 59 - HE3 LYS+ 117 20.70 +/- 7.97 0.628% * 0.0240% (0.66 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 63 - HE3 LYS+ 117 18.96 +/- 7.39 1.383% * 0.0078% (0.22 1.0 1.00 0.02 3.15) = 0.001% HB2 LYS+ 66 - HE3 LYS+ 108 17.08 +/- 5.59 0.670% * 0.0142% (0.39 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 108 - HE3 LYS+ 72 18.53 +/- 6.92 0.806% * 0.0080% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 63 - HA1 GLY 58 10.53 +/- 2.81 2.171% * 0.0028% (0.01 1.0 1.00 0.11 0.02) = 0.000% HB2 PRO 59 - HE3 LYS+ 72 19.80 +/- 7.46 0.242% * 0.0244% (0.67 1.0 1.00 0.02 0.02) = 0.000% HB3 ARG+ 84 - HE3 LYS+ 117 19.27 +/- 6.14 0.298% * 0.0190% (0.53 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 60 - HE3 LYS+ 117 20.47 +/- 7.92 1.106% * 0.0048% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 66 - HE3 LYS+ 72 13.23 +/- 3.01 0.380% * 0.0131% (0.36 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 109 - HE3 LYS+ 117 19.57 +/- 4.91 0.175% * 0.0262% (0.72 1.0 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 72 - HA1 GLY 58 19.20 +/- 5.77 0.163% * 0.0183% (0.05 1.0 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 117 - HA1 GLY 58 21.05 +/- 6.30 0.117% * 0.0197% (0.05 1.0 10.00 0.02 0.02) = 0.000% HB3 LYS+ 63 - HE3 LYS+ 108 18.67 +/- 6.72 0.259% * 0.0086% (0.24 1.0 1.00 0.02 0.02) = 0.000% T HB3 ARG+ 84 - HA1 GLY 58 18.21 +/- 4.24 0.173% * 0.0120% (0.03 1.0 10.00 0.02 0.02) = 0.000% HB2 LYS+ 66 - HE3 LYS+ 117 16.84 +/- 3.59 0.160% * 0.0129% (0.36 1.0 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 108 - HA1 GLY 58 19.01 +/- 3.86 0.098% * 0.0196% (0.05 1.0 10.00 0.02 0.02) = 0.000% HB2 PRO 59 - HE3 LYS+ 108 20.76 +/- 3.35 0.072% * 0.0264% (0.73 1.0 1.00 0.02 0.02) = 0.000% HB3 ARG+ 84 - HE3 LYS+ 108 23.13 +/- 5.73 0.078% * 0.0210% (0.58 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 63 - HE3 LYS+ 72 18.73 +/- 4.16 0.182% * 0.0080% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 60 - HE3 LYS+ 72 19.43 +/- 6.41 0.263% * 0.0049% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 66 - HA1 GLY 58 11.98 +/- 4.61 1.238% * 0.0008% (0.02 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 108 - HE3 LYS+ 117 21.01 +/- 5.24 0.114% * 0.0078% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 60 - HE3 LYS+ 108 19.87 +/- 4.34 0.107% * 0.0053% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 109 - HA1 GLY 58 19.56 +/- 4.67 0.140% * 0.0017% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 108 - HA1 GLY 58 19.06 +/- 3.40 0.095% * 0.0005% (0.01 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 1500 (1.80, 2.92, 42.39 ppm): 11 chemical-shift based assignments, quality = 0.769, support = 0.701, residual support = 0.24: HB3 LYS+ 63 - HE3 LYS+ 60 10.07 +/- 3.05 17.906% * 85.7760% (0.79 0.75 0.25) = 93.218% kept HG3 LYS+ 63 - HE3 LYS+ 60 10.19 +/- 2.61 16.341% * 1.4368% (0.50 0.02 0.25) = 1.425% kept HD3 LYS+ 72 - HE3 LYS+ 60 18.16 +/- 7.66 10.737% * 1.4368% (0.50 0.02 0.02) = 0.936% kept HG3 ARG+ 53 - HE3 LYS+ 60 14.06 +/- 3.83 11.967% * 1.0620% (0.37 0.02 0.02) = 0.771% kept HG2 PRO 31 - HE3 LYS+ 60 18.93 +/- 4.96 8.221% * 1.5324% (0.53 0.02 0.02) = 0.765% kept HB2 GLU- 109 - HE3 LYS+ 60 20.10 +/- 5.97 7.151% * 1.7201% (0.59 0.02 0.02) = 0.747% kept HD3 LYS+ 117 - HE3 LYS+ 60 20.68 +/- 7.78 10.631% * 0.9738% (0.34 0.02 0.02) = 0.628% kept HB3 ARG+ 84 - HE3 LYS+ 60 19.73 +/- 5.57 4.663% * 2.1867% (0.75 0.02 0.02) = 0.619% kept HB3 LYS+ 108 - HE3 LYS+ 60 19.71 +/- 4.32 3.567% * 2.2861% (0.79 0.02 0.02) = 0.495% kept HG3 LYS+ 108 - HE3 LYS+ 60 19.79 +/- 4.20 3.513% * 1.0620% (0.37 0.02 0.02) = 0.226% kept HB3 GLU- 18 - HE3 LYS+ 60 20.16 +/- 4.02 5.302% * 0.5274% (0.18 0.02 0.02) = 0.170% kept Distance limit 4.55 A violated in 14 structures by 2.64 A, kept. Peak 1503 (1.58, 2.90, 42.39 ppm): 11 chemical-shift based assignments, quality = 0.298, support = 1.03, residual support = 41.7: O T HD3 LYS+ 60 - HE3 LYS+ 60 2.44 +/- 0.16 94.181% * 96.5381% (0.30 10.0 10.00 1.03 41.67) = 99.985% kept T HB ILE 19 - HE3 LYS+ 60 17.81 +/- 3.62 0.411% * 1.1558% (0.36 1.0 10.00 0.02 0.02) = 0.005% T HD3 LYS+ 32 - HE3 LYS+ 60 18.89 +/- 4.32 0.460% * 0.7136% (0.22 1.0 10.00 0.02 0.02) = 0.004% T HD3 LYS+ 81 - HE3 LYS+ 60 22.47 +/- 6.68 0.333% * 0.8374% (0.26 1.0 10.00 0.02 0.02) = 0.003% T HB3 LEU 90 - HE3 LYS+ 60 22.82 +/- 5.66 0.232% * 0.3544% (0.11 1.0 10.00 0.02 0.02) = 0.001% HB3 LYS+ 32 - HE3 LYS+ 60 18.95 +/- 4.02 0.390% * 0.1469% (0.45 1.0 1.00 0.02 0.02) = 0.001% HG LEU 17 - HE3 LYS+ 60 19.87 +/- 5.13 0.496% * 0.1093% (0.34 1.0 1.00 0.02 0.02) = 0.001% HG12 ILE 29 - HE3 LYS+ 60 14.00 +/- 3.30 1.000% * 0.0443% (0.14 1.0 1.00 0.02 0.02) = 0.000% QB ALA 42 - HE3 LYS+ 60 14.14 +/- 2.17 0.658% * 0.0443% (0.14 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 110 - HE3 LYS+ 60 19.45 +/- 6.69 0.915% * 0.0315% (0.10 1.0 1.00 0.02 0.02) = 0.000% HG13 ILE 29 - HE3 LYS+ 60 14.07 +/- 3.36 0.924% * 0.0246% (0.08 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 1506 (1.56, 1.55, 42.48 ppm): 2 diagonal assignments: HB3 LEU 90 - HB3 LEU 90 (0.98) kept HB ILE 19 - HB ILE 19 (0.18) kept Peak 1508 (1.49, 3.13, 42.43 ppm): 28 chemical-shift based assignments, quality = 0.458, support = 1.64, residual support = 30.2: O T HG3 LYS+ 72 - HE3 LYS+ 72 2.99 +/- 0.61 30.707% * 46.5750% (0.35 10.0 10.00 2.11 42.05) = 51.517% kept O HD3 LYS+ 108 - HE3 LYS+ 108 2.89 +/- 0.15 31.268% * 39.3528% (0.59 10.0 1.00 1.00 15.74) = 44.325% kept HB2 LYS+ 72 - HE3 LYS+ 72 4.25 +/- 0.64 12.105% * 8.5905% (0.45 1.0 1.00 2.84 42.05) = 3.746% kept QB ALA 70 - HE3 LYS+ 72 7.06 +/- 1.41 2.988% * 3.4106% (0.87 1.0 1.00 0.58 2.41) = 0.367% kept T HG3 LYS+ 72 - HE3 LYS+ 108 19.38 +/- 6.50 0.836% * 0.4870% (0.36 1.0 10.00 0.02 0.02) = 0.015% QB ALA 70 - HE3 LYS+ 117 16.31 +/- 3.91 2.314% * 0.1159% (0.86 1.0 1.00 0.02 0.02) = 0.010% T HG3 LYS+ 72 - HE3 LYS+ 117 17.55 +/- 4.20 0.368% * 0.4597% (0.34 1.0 10.00 0.02 0.02) = 0.006% HD3 LYS+ 108 - HE3 LYS+ 72 19.20 +/- 6.62 0.740% * 0.0753% (0.56 1.0 1.00 0.02 0.02) = 0.002% HB3 LYS+ 44 - HE3 LYS+ 117 19.02 +/- 5.85 0.456% * 0.1131% (0.84 1.0 1.00 0.02 0.02) = 0.002% HB2 LYS+ 72 - HE3 LYS+ 108 18.79 +/- 6.00 0.606% * 0.0632% (0.47 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 67 - HE3 LYS+ 72 11.97 +/- 2.16 0.709% * 0.0510% (0.38 1.0 1.00 0.02 0.33) = 0.001% HB3 LEU 67 - HE3 LYS+ 117 16.88 +/- 4.73 0.690% * 0.0504% (0.37 1.0 1.00 0.02 0.02) = 0.001% QB ALA 70 - HE3 LYS+ 108 17.94 +/- 4.85 0.234% * 0.1228% (0.91 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 44 - HE3 LYS+ 72 19.18 +/- 4.66 0.197% * 0.1146% (0.85 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 44 - HE3 LYS+ 108 20.37 +/- 6.10 0.185% * 0.1198% (0.89 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 108 - HE3 LYS+ 117 21.39 +/- 6.14 0.298% * 0.0743% (0.55 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 67 - HE3 LYS+ 108 17.41 +/- 5.78 0.400% * 0.0533% (0.40 1.0 1.00 0.02 0.50) = 0.001% HB2 LYS+ 72 - HE3 LYS+ 117 16.72 +/- 3.39 0.311% * 0.0596% (0.44 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 44 - HA1 GLY 58 11.39 +/- 3.43 2.686% * 0.0057% (0.04 1.0 1.00 0.02 0.02) = 0.001% HG13 ILE 48 - HA1 GLY 58 7.96 +/- 2.04 7.430% * 0.0011% (0.01 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HA1 GLY 58 14.39 +/- 5.41 2.690% * 0.0025% (0.02 1.0 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 72 - HA1 GLY 58 19.51 +/- 5.67 0.226% * 0.0233% (0.02 1.0 10.00 0.02 0.02) = 0.000% HG13 ILE 48 - HE3 LYS+ 117 19.71 +/- 5.56 0.244% * 0.0215% (0.16 1.0 1.00 0.02 0.02) = 0.000% HG13 ILE 48 - HE3 LYS+ 108 19.48 +/- 5.02 0.196% * 0.0227% (0.17 1.0 1.00 0.02 0.02) = 0.000% QB ALA 70 - HA1 GLY 58 17.86 +/- 5.36 0.495% * 0.0059% (0.04 1.0 1.00 0.02 0.02) = 0.000% HG13 ILE 48 - HE3 LYS+ 72 19.68 +/- 2.86 0.130% * 0.0217% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 72 - HA1 GLY 58 18.80 +/- 5.58 0.357% * 0.0030% (0.02 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 108 - HA1 GLY 58 19.94 +/- 3.83 0.134% * 0.0038% (0.03 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 1510 (1.36, 2.90, 42.39 ppm): 8 chemical-shift based assignments, quality = 0.391, support = 0.02, residual support = 0.02: HG3 ARG+ 22 - HE3 LYS+ 60 16.19 +/- 4.46 15.522% * 15.2671% (0.45 0.02 0.02) = 20.544% kept HG3 LYS+ 81 - HE3 LYS+ 60 21.05 +/- 6.93 11.246% * 15.2671% (0.45 0.02 0.02) = 14.884% kept HB3 LYS+ 20 - HE3 LYS+ 60 17.16 +/- 3.34 10.197% * 15.2671% (0.45 0.02 0.02) = 13.496% kept HB3 LEU 17 - HE3 LYS+ 60 20.29 +/- 5.48 9.721% * 15.7845% (0.47 0.02 0.02) = 13.303% kept QG2 THR 39 - HE3 LYS+ 60 15.11 +/- 3.00 15.098% * 7.7002% (0.23 0.02 0.02) = 10.079% kept QB ALA 11 - HE3 LYS+ 60 22.11 +/- 4.76 7.253% * 14.9647% (0.44 0.02 0.02) = 9.410% kept HG2 LYS+ 78 - HE3 LYS+ 60 19.77 +/- 6.60 9.984% * 10.8666% (0.32 0.02 0.02) = 9.406% kept HG13 ILE 68 - HE3 LYS+ 60 15.17 +/- 5.96 20.978% * 4.8827% (0.14 0.02 0.02) = 8.880% kept Distance limit 3.52 A violated in 20 structures by 6.37 A, eliminated. Peak unassigned. Peak 1513 (8.97, 1.57, 42.16 ppm): 12 chemical-shift based assignments, quality = 0.92, support = 5.74, residual support = 105.5: O HN ILE 19 - HB ILE 19 2.82 +/- 0.50 54.915% * 86.9419% (0.92 10.0 5.86 108.96) = 96.757% kept HN MET 97 - HB ILE 19 6.54 +/- 2.07 14.440% * 9.5406% (0.92 1.0 2.19 3.85) = 2.792% kept HN PHE 21 - HB ILE 19 6.94 +/- 0.78 6.268% * 1.3131% (0.22 1.0 1.28 5.66) = 0.167% kept HN THR 96 - HB ILE 19 6.99 +/- 2.27 10.295% * 0.7315% (0.30 1.0 0.52 0.51) = 0.153% kept HN LEU 17 - HB ILE 19 7.66 +/- 1.36 4.655% * 1.3535% (0.78 1.0 0.37 1.94) = 0.128% kept HN ARG+ 22 - HB ILE 19 9.09 +/- 0.80 2.071% * 0.0345% (0.37 1.0 0.02 0.19) = 0.001% HN LEU 17 - HB3 LEU 90 11.59 +/- 3.89 2.657% * 0.0189% (0.20 1.0 0.02 1.06) = 0.001% HN ILE 19 - HB3 LEU 90 11.41 +/- 3.25 1.682% * 0.0223% (0.24 1.0 0.02 0.63) = 0.001% HN MET 97 - HB3 LEU 90 13.66 +/- 1.76 0.649% * 0.0223% (0.24 1.0 0.02 0.02) = 0.000% HN THR 96 - HB3 LEU 90 12.70 +/- 2.32 1.226% * 0.0073% (0.08 1.0 0.02 0.02) = 0.000% HN PHE 21 - HB3 LEU 90 15.23 +/- 3.82 0.761% * 0.0053% (0.06 1.0 0.02 0.02) = 0.000% HN ARG+ 22 - HB3 LEU 90 17.11 +/- 3.27 0.380% * 0.0089% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 1514 (7.34, 1.57, 42.17 ppm): 14 chemical-shift based assignments, quality = 0.618, support = 4.17, residual support = 54.6: QE PHE 34 - HB ILE 19 4.15 +/- 1.32 23.978% * 45.5339% (0.78 4.10 54.64) = 47.839% kept QD PHE 34 - HB ILE 19 3.45 +/- 0.95 36.185% * 22.9428% (0.33 4.85 54.64) = 36.375% kept HZ PHE 34 - HB ILE 19 5.66 +/- 1.80 11.666% * 30.7670% (0.78 2.77 54.64) = 15.727% kept QE PHE 34 - HB3 LEU 90 11.80 +/- 3.87 4.122% * 0.0651% (0.23 0.02 0.02) = 0.012% QD PHE 34 - HB3 LEU 90 11.09 +/- 3.38 9.459% * 0.0278% (0.10 0.02 0.02) = 0.012% HN VAL 47 - HB ILE 19 10.06 +/- 1.96 2.221% * 0.0770% (0.27 0.02 0.02) = 0.007% HZ2 TRP 51 - HB ILE 19 14.75 +/- 1.56 0.720% * 0.2219% (0.78 0.02 0.02) = 0.007% HN ARG+ 84 - HB ILE 19 13.32 +/- 3.91 2.137% * 0.0691% (0.24 0.02 0.02) = 0.006% HZ PHE 34 - HB3 LEU 90 13.90 +/- 4.52 2.231% * 0.0651% (0.23 0.02 0.02) = 0.006% HN ARG+ 84 - HB3 LEU 90 12.16 +/- 4.71 3.788% * 0.0203% (0.07 0.02 0.02) = 0.003% HN VAL 47 - HB3 LEU 90 16.95 +/- 5.03 2.374% * 0.0226% (0.08 0.02 0.02) = 0.002% HE22 GLN 102 - HB ILE 19 17.75 +/- 1.84 0.396% * 0.0945% (0.33 0.02 0.02) = 0.002% HZ2 TRP 51 - HB3 LEU 90 21.20 +/- 4.67 0.364% * 0.0651% (0.23 0.02 0.02) = 0.001% HE22 GLN 102 - HB3 LEU 90 22.58 +/- 5.74 0.360% * 0.0278% (0.10 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.01 A, kept. Peak 1522 (4.81, 1.56, 42.22 ppm): 4 chemical-shift based assignments, quality = 0.928, support = 2.31, residual support = 3.65: HB THR 39 - HB ILE 19 8.79 +/- 4.32 46.504% * 98.6789% (0.93 2.32 3.66) = 99.479% kept HB THR 39 - HB3 LEU 90 12.45 +/- 4.32 31.405% * 0.3798% (0.42 0.02 0.02) = 0.259% kept HA LEU 23 - HB ILE 19 13.56 +/- 0.97 15.811% * 0.6503% (0.71 0.02 0.02) = 0.223% kept HA LEU 23 - HB3 LEU 90 20.57 +/- 3.88 6.279% * 0.2909% (0.32 0.02 0.02) = 0.040% Distance limit 4.82 A violated in 14 structures by 2.85 A, kept. Peak 1658 (1.68, 3.06, 42.20 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1659 (1.68, 2.97, 42.26 ppm): 27 chemical-shift based assignments, quality = 0.591, support = 0.996, residual support = 10.8: O HD3 LYS+ 55 - HE3 LYS+ 55 2.38 +/- 0.09 76.638% * 89.5080% (0.59 10.0 1.00 1.00 10.87) = 99.619% kept T HB3 MET 126 - HE3 LYS+ 113 18.14 +/- 8.50 9.409% * 2.4546% (0.81 1.0 10.00 0.02 0.02) = 0.335% kept T HB3 MET 126 - HE2 LYS+ 117 20.52 +/- 4.65 0.284% * 2.1110% (0.70 1.0 10.00 0.02 0.02) = 0.009% HB3 MET 97 - HE2 LYS+ 117 20.64 +/- 7.47 1.712% * 0.1966% (0.65 1.0 1.00 0.02 0.02) = 0.005% HD3 LYS+ 55 - HE2 LYS+ 117 24.15 +/- 8.38 1.394% * 0.2111% (0.70 1.0 1.00 0.02 0.02) = 0.004% HB ILE 100 - HE3 LYS+ 55 16.42 +/- 5.45 1.951% * 0.1449% (0.48 1.0 1.00 0.02 0.02) = 0.004% HB3 LYS+ 81 - HE2 LYS+ 117 19.25 +/- 5.76 0.890% * 0.2307% (0.76 1.0 1.00 0.02 0.02) = 0.003% HB ILE 100 - HE3 LYS+ 113 19.73 +/- 7.20 0.865% * 0.1987% (0.66 1.0 1.00 0.02 0.02) = 0.002% HG3 ARG+ 84 - HE3 LYS+ 113 19.71 +/- 5.70 0.624% * 0.2641% (0.87 1.0 1.00 0.02 0.02) = 0.002% HB3 LYS+ 81 - HE3 LYS+ 55 21.99 +/- 6.73 0.758% * 0.1957% (0.65 1.0 1.00 0.02 0.02) = 0.002% T HB3 MET 126 - HE3 LYS+ 55 30.82 +/- 6.90 0.066% * 1.7902% (0.59 1.0 10.00 0.02 0.02) = 0.002% HG3 ARG+ 84 - HE2 LYS+ 117 18.58 +/- 5.91 0.395% * 0.2272% (0.75 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 66 - HE3 LYS+ 113 15.74 +/- 4.03 0.473% * 0.1880% (0.62 1.0 1.00 0.02 0.02) = 0.001% HG3 ARG+ 84 - HE3 LYS+ 55 20.90 +/- 4.98 0.393% * 0.1926% (0.64 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 66 - HE2 LYS+ 117 16.27 +/- 3.92 0.418% * 0.1617% (0.53 1.0 1.00 0.02 0.02) = 0.001% HG13 ILE 19 - HE2 LYS+ 117 19.95 +/- 7.68 0.354% * 0.1885% (0.62 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 66 - HE3 LYS+ 55 17.03 +/- 4.79 0.459% * 0.1371% (0.45 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 55 - HE3 LYS+ 113 22.58 +/- 7.36 0.224% * 0.2455% (0.81 1.0 1.00 0.02 0.02) = 0.001% HB3 MET 97 - HE3 LYS+ 55 19.67 +/- 4.55 0.270% * 0.1667% (0.55 1.0 1.00 0.02 0.02) = 0.001% HG13 ILE 19 - HE3 LYS+ 55 19.64 +/- 4.49 0.274% * 0.1598% (0.53 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 81 - HE3 LYS+ 113 22.54 +/- 5.37 0.163% * 0.2683% (0.89 1.0 1.00 0.02 0.02) = 0.001% HB3 MET 97 - HE3 LYS+ 113 20.42 +/- 3.02 0.185% * 0.2286% (0.75 1.0 1.00 0.02 0.02) = 0.001% HG13 ILE 19 - HE3 LYS+ 113 21.73 +/- 3.60 0.179% * 0.2192% (0.72 1.0 1.00 0.02 0.02) = 0.001% HB3 ARG+ 22 - HE3 LYS+ 55 16.23 +/- 4.68 0.810% * 0.0395% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB ILE 100 - HE2 LYS+ 117 23.47 +/- 6.15 0.138% * 0.1709% (0.56 1.0 1.00 0.02 0.02) = 0.000% HB3 ARG+ 22 - HE2 LYS+ 117 22.70 +/- 7.07 0.381% * 0.0466% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB3 ARG+ 22 - HE3 LYS+ 113 20.38 +/- 4.66 0.292% * 0.0542% (0.18 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 1660 (1.40, 3.29, 42.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1661 (1.41, 3.06, 42.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1665 (1.04, 2.61, 42.08 ppm): 1 chemical-shift based assignment, quality = 0.716, support = 2.45, residual support = 47.7: O HG3 LYS+ 20 - HE2 LYS+ 20 3.10 +/- 0.52 100.000% *100.0000% (0.72 10.0 2.45 47.68) = 100.000% kept Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 1666 (0.94, 2.97, 42.26 ppm): 33 chemical-shift based assignments, quality = 0.525, support = 0.429, residual support = 0.573: QG2 VAL 62 - HE3 LYS+ 113 13.26 +/- 7.71 10.062% * 32.7374% (0.56 0.47 0.89) = 55.214% kept QG2 VAL 73 - HE3 LYS+ 113 13.55 +/- 5.08 5.120% * 34.0849% (0.48 0.56 0.28) = 29.255% kept HG3 LYS+ 110 - HE3 LYS+ 113 9.43 +/- 2.84 8.388% * 1.2706% (0.51 0.02 0.02) = 1.786% kept QG2 VAL 105 - HE3 LYS+ 113 13.69 +/- 4.97 5.597% * 1.6479% (0.66 0.02 0.02) = 1.546% kept QG1 VAL 105 - HE3 LYS+ 113 14.43 +/- 5.20 5.265% * 1.6626% (0.67 0.02 0.02) = 1.467% kept QG2 VAL 80 - HE2 LYS+ 117 15.66 +/- 5.59 7.028% * 0.9109% (0.37 0.02 0.02) = 1.073% kept QD1 LEU 17 - HE2 LYS+ 117 15.60 +/- 7.26 3.327% * 1.4049% (0.56 0.02 0.02) = 0.783% kept QG2 VAL 62 - HE2 LYS+ 117 15.62 +/- 5.27 3.889% * 1.1761% (0.47 0.02 0.02) = 0.767% kept QG2 VAL 62 - HE3 LYS+ 55 12.20 +/- 3.20 5.049% * 0.8413% (0.34 0.02 0.02) = 0.712% kept QG2 ILE 29 - HE2 LYS+ 117 16.93 +/- 5.69 3.746% * 0.9672% (0.39 0.02 0.02) = 0.607% kept QG2 ILE 29 - HE3 LYS+ 55 11.55 +/- 3.20 4.965% * 0.6919% (0.28 0.02 0.02) = 0.576% kept QG2 VAL 105 - HE3 LYS+ 55 18.49 +/- 5.50 3.326% * 0.9984% (0.40 0.02 0.02) = 0.557% kept QG1 VAL 105 - HE2 LYS+ 117 20.69 +/- 6.11 2.347% * 1.4080% (0.56 0.02 0.02) = 0.554% kept QG2 VAL 105 - HE2 LYS+ 117 20.16 +/- 5.71 2.205% * 1.3956% (0.56 0.02 0.02) = 0.516% kept QD1 LEU 17 - HE3 LYS+ 113 17.68 +/- 4.37 1.417% * 1.6589% (0.67 0.02 0.02) = 0.394% kept QG2 VAL 73 - HE2 LYS+ 117 13.19 +/- 2.78 2.166% * 1.0225% (0.41 0.02 0.02) = 0.371% kept QG2 VAL 80 - HE3 LYS+ 55 15.95 +/- 5.41 3.339% * 0.6516% (0.26 0.02 0.02) = 0.365% kept HB2 ARG+ 84 - HE3 LYS+ 113 20.59 +/- 5.50 1.312% * 1.6297% (0.65 0.02 0.02) = 0.358% kept HG12 ILE 68 - HE3 LYS+ 113 17.35 +/- 4.75 1.494% * 1.3887% (0.56 0.02 0.02) = 0.348% kept QG1 VAL 105 - HE3 LYS+ 55 19.22 +/- 5.61 1.816% * 1.0073% (0.40 0.02 0.02) = 0.307% kept QG2 VAL 80 - HE3 LYS+ 113 17.63 +/- 4.20 1.689% * 1.0756% (0.43 0.02 0.02) = 0.305% kept HB2 ARG+ 84 - HE3 LYS+ 55 20.77 +/- 5.26 1.829% * 0.9873% (0.40 0.02 0.02) = 0.303% kept QG2 ILE 29 - HE3 LYS+ 113 15.52 +/- 4.07 1.504% * 1.1421% (0.46 0.02 0.02) = 0.288% kept HB2 ARG+ 84 - HE2 LYS+ 117 19.08 +/- 6.13 1.113% * 1.3802% (0.55 0.02 0.02) = 0.257% kept HG3 LYS+ 110 - HE2 LYS+ 117 19.40 +/- 4.82 1.186% * 1.0761% (0.43 0.02 0.02) = 0.214% kept HG12 ILE 68 - HE2 LYS+ 117 17.78 +/- 3.98 0.879% * 1.1761% (0.47 0.02 0.02) = 0.173% kept QG2 VAL 99 - HE3 LYS+ 113 15.38 +/- 3.25 1.977% * 0.5132% (0.21 0.02 0.02) = 0.170% kept QG2 VAL 73 - HE3 LYS+ 55 18.52 +/- 4.32 1.302% * 0.7314% (0.29 0.02 0.02) = 0.160% kept QG2 VAL 99 - HE3 LYS+ 55 13.46 +/- 4.18 2.793% * 0.3109% (0.12 0.02 0.02) = 0.146% kept QG2 VAL 99 - HE2 LYS+ 117 17.50 +/- 4.99 1.971% * 0.4346% (0.17 0.02 0.02) = 0.144% kept QD1 LEU 17 - HE3 LYS+ 55 17.62 +/- 4.10 0.789% * 1.0050% (0.40 0.02 0.02) = 0.133% kept HG12 ILE 68 - HE3 LYS+ 55 20.19 +/- 5.42 0.742% * 0.8413% (0.34 0.02 0.02) = 0.105% kept HG3 LYS+ 110 - HE3 LYS+ 55 24.65 +/- 5.13 0.368% * 0.7698% (0.31 0.02 0.02) = 0.047% Distance limit 4.29 A violated in 7 structures by 1.02 A, kept. Too many assignments. Peak unassigned. Peak 1667 (0.93, 2.87, 42.07 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1668 (0.93, 2.77, 42.02 ppm): 36 chemical-shift based assignments, quality = 0.119, support = 1.96, residual support = 2.06: QG2 ILE 29 - HE3 LYS+ 20 4.47 +/- 1.29 16.024% * 39.5183% (0.12 2.39 3.01) = 64.865% kept QG2 VAL 99 - HE3 LYS+ 20 6.52 +/- 2.55 9.518% * 15.1581% (0.05 2.23 0.65) = 14.778% kept HG3 LYS+ 110 - HE3 LYS+ 111 7.83 +/- 2.05 6.410% * 11.8456% (0.14 0.65 0.02) = 7.777% kept QD1 LEU 17 - HE3 LYS+ 20 8.27 +/- 3.00 6.372% * 9.8596% (0.20 0.36 0.10) = 6.435% kept QG2 VAL 62 - HE3 LYS+ 111 12.76 +/- 5.39 3.235% * 5.4902% (0.13 0.33 0.02) = 1.819% kept QG2 VAL 73 - HE3 LYS+ 111 12.70 +/- 5.96 5.548% * 3.1676% (0.11 0.22 0.02) = 1.800% kept QD1 LEU 17 - HE3 LYS+ 32 7.96 +/- 2.10 5.399% * 0.7459% (0.28 0.02 0.11) = 0.413% kept QG2 ILE 29 - HE3 LYS+ 32 7.50 +/- 2.06 7.716% * 0.4534% (0.17 0.02 0.02) = 0.358% kept QG2 VAL 105 - HE3 LYS+ 111 10.40 +/- 4.30 5.675% * 0.4394% (0.16 0.02 0.02) = 0.255% kept QG2 VAL 80 - HE3 LYS+ 32 12.46 +/- 4.55 3.495% * 0.5429% (0.20 0.02 0.02) = 0.194% kept HB2 ARG+ 84 - HE3 LYS+ 32 14.82 +/- 4.17 1.663% * 0.7459% (0.28 0.02 0.02) = 0.127% kept QG1 VAL 105 - HE3 LYS+ 111 11.32 +/- 4.11 2.806% * 0.4355% (0.16 0.02 0.02) = 0.125% kept QG2 VAL 105 - HE3 LYS+ 20 16.31 +/- 4.44 1.948% * 0.5456% (0.20 0.02 0.02) = 0.109% kept QG2 VAL 73 - HE3 LYS+ 32 14.68 +/- 4.28 2.072% * 0.4836% (0.18 0.02 0.02) = 0.103% kept HG12 ILE 68 - HE3 LYS+ 20 17.60 +/- 4.43 0.475% * 2.0510% (0.18 0.08 0.02) = 0.100% QG2 VAL 62 - HE3 LYS+ 32 12.76 +/- 3.58 1.394% * 0.5713% (0.21 0.02 0.02) = 0.082% HG12 ILE 68 - HE3 LYS+ 111 15.47 +/- 5.81 1.920% * 0.3940% (0.15 0.02 0.02) = 0.078% HB2 ARG+ 84 - HE3 LYS+ 20 15.20 +/- 4.20 1.217% * 0.5444% (0.20 0.02 0.02) = 0.068% HG12 ILE 68 - HE3 LYS+ 32 18.28 +/- 5.77 0.789% * 0.6705% (0.25 0.02 0.02) = 0.054% QG2 ILE 29 - HE3 LYS+ 111 14.07 +/- 4.65 1.892% * 0.2665% (0.10 0.02 0.02) = 0.052% QG2 VAL 80 - HE3 LYS+ 20 12.68 +/- 4.22 1.195% * 0.3962% (0.15 0.02 0.02) = 0.049% QG2 VAL 62 - HE3 LYS+ 20 12.12 +/- 2.18 1.102% * 0.4170% (0.16 0.02 0.02) = 0.047% QG1 VAL 105 - HE3 LYS+ 20 17.08 +/- 4.07 0.766% * 0.5408% (0.20 0.02 0.02) = 0.042% QG2 VAL 99 - HE3 LYS+ 32 10.95 +/- 2.35 2.222% * 0.1864% (0.07 0.02 0.02) = 0.042% QD1 LEU 17 - HE3 LYS+ 111 16.57 +/- 4.25 0.773% * 0.4384% (0.16 0.02 0.02) = 0.035% HG3 LYS+ 110 - HE3 LYS+ 20 19.76 +/- 4.78 0.574% * 0.4557% (0.17 0.02 0.02) = 0.027% QG2 VAL 105 - HE3 LYS+ 32 19.67 +/- 4.09 0.296% * 0.7476% (0.28 0.02 0.02) = 0.023% HG3 LYS+ 110 - HE3 LYS+ 32 20.95 +/- 5.94 0.341% * 0.6244% (0.23 0.02 0.02) = 0.022% HG3 LYS+ 117 - HE3 LYS+ 111 17.48 +/- 4.80 2.683% * 0.0769% (0.03 0.02 0.02) = 0.021% QG2 VAL 73 - HE3 LYS+ 20 14.81 +/- 2.90 0.568% * 0.3530% (0.13 0.02 0.02) = 0.021% QG1 VAL 105 - HE3 LYS+ 32 20.53 +/- 4.24 0.266% * 0.7410% (0.28 0.02 0.02) = 0.020% HG3 LYS+ 117 - HE3 LYS+ 32 17.15 +/- 6.87 1.358% * 0.1309% (0.05 0.02 0.02) = 0.018% QG2 VAL 80 - HE3 LYS+ 111 16.21 +/- 3.30 0.463% * 0.3190% (0.12 0.02 0.02) = 0.015% HB2 ARG+ 84 - HE3 LYS+ 111 19.35 +/- 4.55 0.241% * 0.4384% (0.16 0.02 0.02) = 0.011% HG3 LYS+ 117 - HE3 LYS+ 20 19.67 +/- 6.38 0.871% * 0.0956% (0.04 0.02 0.02) = 0.009% QG2 VAL 99 - HE3 LYS+ 111 13.42 +/- 2.86 0.713% * 0.1096% (0.04 0.02 0.02) = 0.008% Distance limit 4.08 A violated in 0 structures by 0.03 A, kept. Not enough quality. Peak unassigned. Peak 1669 (0.73, 3.00, 42.26 ppm): 24 chemical-shift based assignments, quality = 0.574, support = 0.0449, residual support = 0.02: HG LEU 74 - HE3 LYS+ 113 15.07 +/- 4.38 6.930% * 19.6600% (0.55 0.10 0.02) = 30.143% kept QG1 VAL 40 - HE2 LYS+ 117 16.69 +/- 5.84 6.928% * 4.7930% (0.68 0.02 0.02) = 7.347% kept QG2 ILE 48 - HE3 LYS+ 55 10.96 +/- 2.82 6.627% * 4.1556% (0.59 0.02 0.02) = 6.093% kept HG LEU 74 - HE2 LYS+ 117 14.72 +/- 4.15 7.729% * 3.4882% (0.50 0.02 0.02) = 5.965% kept QG2 ILE 48 - HE3 LYS+ 113 14.81 +/- 6.53 7.135% * 3.5130% (0.50 0.02 0.02) = 5.546% kept QD1 ILE 68 - HE3 LYS+ 113 14.60 +/- 3.87 4.453% * 5.2853% (0.75 0.02 0.02) = 5.208% kept QG1 VAL 40 - HE3 LYS+ 55 15.34 +/- 3.75 3.512% * 6.2383% (0.89 0.02 0.02) = 4.847% kept QG2 ILE 101 - HE3 LYS+ 55 14.18 +/- 4.48 6.007% * 3.2748% (0.47 0.02 0.02) = 4.352% kept QG2 ILE 101 - HE3 LYS+ 113 14.53 +/- 4.36 7.088% * 2.7684% (0.40 0.02 0.02) = 4.342% kept QD1 ILE 68 - HE2 LYS+ 117 14.77 +/- 3.48 3.329% * 4.8036% (0.69 0.02 0.02) = 3.538% kept QD1 ILE 68 - HE3 LYS+ 55 16.69 +/- 4.26 2.246% * 6.2521% (0.89 0.02 0.02) = 3.107% kept HG3 LYS+ 66 - HE3 LYS+ 113 15.99 +/- 4.54 2.613% * 4.4147% (0.63 0.02 0.02) = 2.552% kept HG3 LYS+ 66 - HE3 LYS+ 55 17.16 +/- 4.79 1.939% * 5.2222% (0.75 0.02 0.02) = 2.241% kept QG2 ILE 48 - HE2 LYS+ 117 16.84 +/- 5.38 3.001% * 3.1928% (0.46 0.02 0.02) = 2.120% kept HG3 LYS+ 66 - HE2 LYS+ 117 16.66 +/- 4.39 2.383% * 4.0123% (0.57 0.02 0.02) = 2.116% kept QG1 VAL 40 - HE3 LYS+ 113 17.59 +/- 4.54 1.764% * 5.2736% (0.75 0.02 0.02) = 2.058% kept QG2 THR 96 - HE3 LYS+ 55 17.39 +/- 3.99 4.854% * 1.5590% (0.22 0.02 0.02) = 1.674% kept QG2 THR 96 - HE2 LYS+ 117 18.21 +/- 6.66 5.591% * 1.1978% (0.17 0.02 0.02) = 1.482% kept QG2 ILE 101 - HE2 LYS+ 117 18.13 +/- 5.07 2.372% * 2.5161% (0.36 0.02 0.02) = 1.320% kept HG LEU 74 - HE3 LYS+ 55 20.50 +/- 4.94 1.292% * 4.5400% (0.65 0.02 0.02) = 1.297% kept QG2 THR 96 - HE3 LYS+ 113 18.09 +/- 3.92 3.769% * 1.3179% (0.19 0.02 0.02) = 1.099% kept HG3 LYS+ 44 - HE3 LYS+ 113 18.45 +/- 6.69 4.542% * 0.8155% (0.12 0.02 0.02) = 0.819% kept HG3 LYS+ 44 - HE3 LYS+ 55 16.44 +/- 3.28 1.909% * 0.9647% (0.14 0.02 0.02) = 0.407% kept HG3 LYS+ 44 - HE2 LYS+ 117 18.74 +/- 5.75 1.990% * 0.7412% (0.11 0.02 0.02) = 0.326% kept Distance limit 4.66 A violated in 8 structures by 1.71 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. Peak 1670 (0.69, 2.61, 42.15 ppm): 9 chemical-shift based assignments, quality = 0.855, support = 2.55, residual support = 31.9: T QD1 ILE 19 - HE2 LYS+ 20 5.98 +/- 1.83 23.809% * 81.8192% (0.87 10.00 2.60 33.60) = 88.755% kept HG12 ILE 19 - HE2 LYS+ 20 7.30 +/- 1.61 9.974% * 12.5649% (0.77 1.00 3.44 33.60) = 5.710% kept QG2 THR 96 - HE2 LYS+ 20 5.76 +/- 2.54 26.951% * 3.4256% (0.77 1.00 0.94 3.46) = 4.206% kept QG2 VAL 94 - HE2 LYS+ 20 8.25 +/- 2.20 14.578% * 1.8802% (0.81 1.00 0.49 1.48) = 1.249% kept QG2 ILE 48 - HE2 LYS+ 20 10.42 +/- 3.36 10.679% * 0.0888% (0.94 1.00 0.02 0.02) = 0.043% QG2 ILE 101 - HE2 LYS+ 20 10.00 +/- 2.89 5.578% * 0.0887% (0.94 1.00 0.02 0.02) = 0.023% QG2 ILE 68 - HE2 LYS+ 20 16.02 +/- 3.94 1.546% * 0.0762% (0.81 1.00 0.02 0.02) = 0.005% HG LEU 74 - HE2 LYS+ 20 15.31 +/- 4.41 3.718% * 0.0282% (0.30 1.00 0.02 0.02) = 0.005% QG1 VAL 62 - HE2 LYS+ 20 13.70 +/- 2.57 3.167% * 0.0282% (0.30 1.00 0.02 0.02) = 0.004% Distance limit 4.62 A violated in 1 structures by 0.14 A, kept. Peak 1671 (0.69, 1.57, 42.22 ppm): 18 chemical-shift based assignments, quality = 0.868, support = 5.63, residual support = 107.9: O HG12 ILE 19 - HB ILE 19 2.59 +/- 0.26 39.023% * 44.4651% (0.83 10.0 4.78 108.96) = 50.861% kept O QD1 ILE 19 - HB ILE 19 2.78 +/- 0.45 33.442% * 49.1416% (0.91 10.0 6.61 108.96) = 48.170% kept QG2 VAL 94 - HB ILE 19 6.27 +/- 1.74 5.391% * 4.3611% (0.86 1.0 1.89 0.64) = 0.689% kept QG2 THR 96 - HB ILE 19 6.92 +/- 2.06 5.373% * 1.7163% (0.76 1.0 0.84 0.51) = 0.270% kept QG2 VAL 94 - HB3 LEU 90 9.05 +/- 2.89 4.080% * 0.0170% (0.32 1.0 0.02 0.02) = 0.002% QD1 ILE 19 - HB3 LEU 90 10.01 +/- 2.56 3.815% * 0.0181% (0.34 1.0 0.02 0.63) = 0.002% QG2 ILE 48 - HB ILE 19 11.20 +/- 2.33 0.781% * 0.0521% (0.97 1.0 0.02 0.02) = 0.001% QG2 ILE 68 - HB ILE 19 15.27 +/- 4.00 0.675% * 0.0462% (0.86 1.0 0.02 0.02) = 0.001% QG2 ILE 101 - HB ILE 19 12.51 +/- 1.77 0.440% * 0.0513% (0.95 1.0 0.02 0.02) = 0.001% QG2 ILE 68 - HB3 LEU 90 15.48 +/- 6.43 0.996% * 0.0170% (0.32 1.0 0.02 0.02) = 0.000% HG12 ILE 19 - HB3 LEU 90 11.99 +/- 2.52 0.751% * 0.0164% (0.30 1.0 0.02 0.63) = 0.000% QG1 VAL 62 - HB3 LEU 90 16.94 +/- 5.92 1.576% * 0.0067% (0.12 1.0 0.02 0.02) = 0.000% QG1 VAL 62 - HB ILE 19 13.23 +/- 2.51 0.524% * 0.0182% (0.34 1.0 0.02 0.02) = 0.000% HG LEU 74 - HB3 LEU 90 14.68 +/- 6.70 1.589% * 0.0054% (0.10 1.0 0.02 0.02) = 0.000% QG2 ILE 101 - HB3 LEU 90 16.71 +/- 4.31 0.454% * 0.0189% (0.35 1.0 0.02 0.02) = 0.000% QG2 ILE 48 - HB3 LEU 90 16.70 +/- 4.20 0.343% * 0.0191% (0.36 1.0 0.02 0.02) = 0.000% QG2 THR 96 - HB3 LEU 90 12.42 +/- 1.91 0.416% * 0.0150% (0.28 1.0 0.02 0.02) = 0.000% HG LEU 74 - HB ILE 19 14.64 +/- 3.43 0.331% * 0.0148% (0.27 1.0 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 1672 (0.02, 1.57, 42.22 ppm): 2 chemical-shift based assignments, quality = 0.961, support = 5.14, residual support = 109.0: O QG2 ILE 19 - HB ILE 19 2.11 +/- 0.02 96.552% * 99.9586% (0.96 10.0 5.14 108.96) = 99.999% kept QG2 ILE 19 - HB3 LEU 90 9.91 +/- 2.60 3.448% * 0.0414% (0.40 1.0 0.02 0.63) = 0.001% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 1674 (8.88, 1.62, 41.82 ppm): 3 chemical-shift based assignments, quality = 0.638, support = 7.4, residual support = 115.0: O HN ILE 68 - HB ILE 68 2.67 +/- 0.45 96.472% * 99.8373% (0.64 10.0 7.40 115.00) = 99.999% kept HN GLN 102 - HB ILE 68 16.33 +/- 6.70 3.042% * 0.0224% (0.14 1.0 0.02 0.02) = 0.001% HN ASP- 36 - HB ILE 68 20.38 +/- 5.55 0.486% * 0.1403% (0.90 1.0 0.02 0.02) = 0.001% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 1675 (7.35, 2.80, 41.80 ppm): 14 chemical-shift based assignments, quality = 0.575, support = 3.7, residual support = 36.5: QE PHE 34 - HE3 LYS+ 32 3.72 +/- 0.82 33.081% * 42.9020% (0.63 3.94 36.83) = 54.259% kept HZ PHE 34 - HE3 LYS+ 32 4.87 +/- 1.22 22.054% * 38.5005% (0.63 3.53 36.83) = 32.461% kept QD PHE 34 - HE3 LYS+ 32 4.63 +/- 1.28 23.257% * 13.9402% (0.24 3.34 36.83) = 12.395% kept HE22 GLN 102 - HE3 LYS+ 111 15.12 +/- 6.41 6.530% * 3.2651% (0.38 0.49 0.38) = 0.815% kept HZ2 TRP 51 - HE3 LYS+ 111 18.82 +/- 6.29 2.437% * 0.2334% (0.67 0.02 0.02) = 0.022% HN VAL 47 - HE3 LYS+ 32 10.09 +/- 3.35 6.290% * 0.0668% (0.19 0.02 0.02) = 0.016% QE PHE 34 - HE3 LYS+ 111 16.92 +/- 4.22 0.914% * 0.2334% (0.67 0.02 0.02) = 0.008% HZ2 TRP 51 - HE3 LYS+ 32 15.56 +/- 2.31 0.933% * 0.2179% (0.63 0.02 0.02) = 0.008% HZ PHE 34 - HE3 LYS+ 111 18.96 +/- 4.88 0.533% * 0.2334% (0.67 0.02 0.02) = 0.005% HN ARG+ 84 - HE3 LYS+ 32 14.81 +/- 4.03 1.310% * 0.0594% (0.17 0.02 0.02) = 0.003% HN VAL 47 - HE3 LYS+ 111 17.38 +/- 5.57 1.065% * 0.0716% (0.21 0.02 0.02) = 0.003% QD PHE 34 - HE3 LYS+ 111 17.73 +/- 3.79 0.686% * 0.0894% (0.26 0.02 0.02) = 0.002% HE22 GLN 102 - HE3 LYS+ 32 18.92 +/- 3.55 0.458% * 0.1234% (0.35 0.02 0.02) = 0.002% HN ARG+ 84 - HE3 LYS+ 111 18.41 +/- 4.48 0.452% * 0.0636% (0.18 0.02 0.02) = 0.001% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 1676 (4.98, 1.63, 41.87 ppm): 5 chemical-shift based assignments, quality = 0.654, support = 5.27, residual support = 110.8: O HA ILE 68 - HB ILE 68 2.88 +/- 0.14 81.048% * 79.5405% (0.64 10.0 5.35 115.00) = 95.962% kept HA SER 69 - HB ILE 68 5.34 +/- 0.42 13.489% * 20.0164% (0.94 1.0 3.46 10.99) = 4.019% kept HA MET 97 - HB ILE 68 17.51 +/- 6.78 3.545% * 0.3224% (0.61 1.0 0.09 0.02) = 0.017% HA PRO 31 - HB ILE 68 18.51 +/- 6.17 1.168% * 0.0885% (0.71 1.0 0.02 0.02) = 0.002% HA ALA 33 - HB ILE 68 19.52 +/- 5.75 0.750% * 0.0322% (0.26 1.0 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 1679 (3.74, 1.16, 41.79 ppm): 4 chemical-shift based assignments, quality = 0.874, support = 4.7, residual support = 166.8: O T HA LEU 43 - HB2 LEU 43 2.60 +/- 0.29 97.988% * 99.1428% (0.87 10.0 10.00 4.70 166.82) = 99.992% kept T HA LEU 43 - HB2 LEU 74 13.36 +/- 2.44 1.074% * 0.6891% (0.61 1.0 10.00 0.02 0.02) = 0.008% HD3 PRO 104 - HB2 LEU 74 18.11 +/- 4.19 0.630% * 0.0689% (0.61 1.0 1.00 0.02 0.02) = 0.000% HD3 PRO 104 - HB2 LEU 43 19.15 +/- 2.64 0.308% * 0.0991% (0.87 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 1682 (2.81, 2.80, 41.87 ppm): 2 diagonal assignments: HE3 LYS+ 111 - HE3 LYS+ 111 (0.97) kept HE3 LYS+ 32 - HE3 LYS+ 32 (0.93) kept Peak 1683 (2.73, 2.73, 41.82 ppm): 2 diagonal assignments: HB3 ASP- 115 - HB3 ASP- 115 (0.93) kept HE3 LYS+ 20 - HE3 LYS+ 20 (0.15) kept Peak 1684 (2.72, 2.54, 41.72 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 2.0, residual support = 19.0: O HB3 ASP- 115 - HB2 ASP- 115 1.75 +/- 0.00 96.040% * 99.6880% (0.84 10.0 2.00 19.00) = 99.998% kept HE3 LYS+ 120 - HB2 ASP- 115 10.25 +/- 3.48 3.522% * 0.0355% (0.30 1.0 0.02 0.02) = 0.001% HA1 GLY 58 - HB2 ASP- 115 19.74 +/- 6.56 0.220% * 0.1103% (0.92 1.0 0.02 0.02) = 0.000% HB3 PHE 21 - HB2 ASP- 115 18.85 +/- 3.63 0.121% * 0.1147% (0.96 1.0 0.02 0.02) = 0.000% HE3 LYS+ 20 - HB2 ASP- 115 19.54 +/- 3.44 0.097% * 0.0515% (0.43 1.0 0.02 0.02) = 0.000% Distance limit 2.59 A violated in 0 structures by 0.00 A, kept. Peak 1687 (2.63, 2.62, 41.91 ppm): 1 diagonal assignment: HE2 LYS+ 20 - HE2 LYS+ 20 (0.18) kept Peak 1688 (2.55, 2.73, 41.78 ppm): 5 chemical-shift based assignments, quality = 0.54, support = 2.0, residual support = 19.0: O T HB2 ASP- 115 - HB3 ASP- 115 1.75 +/- 0.00 96.667% * 99.7270% (0.54 10.0 10.00 2.00 19.00) = 99.998% kept HG2 PRO 112 - HB3 ASP- 115 7.58 +/- 2.30 2.677% * 0.0434% (0.24 1.0 1.00 0.02 0.02) = 0.001% HA1 GLY 58 - HB3 ASP- 115 18.84 +/- 6.73 0.279% * 0.1694% (0.92 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 36 - HB3 ASP- 115 22.27 +/- 5.00 0.257% * 0.0272% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 35 - HB3 ASP- 115 20.97 +/- 4.76 0.120% * 0.0330% (0.18 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.60 A violated in 0 structures by 0.00 A, kept. Peak 1694 (2.11, 1.16, 41.76 ppm): 32 chemical-shift based assignments, quality = 0.867, support = 5.8, residual support = 164.3: O T HB3 LEU 43 - HB2 LEU 43 1.75 +/- 0.00 74.729% * 82.4602% (0.87 10.0 10.00 5.84 166.82) = 98.484% kept HB3 GLU- 75 - HB2 LEU 74 5.14 +/- 1.17 4.491% * 10.6052% (0.61 1.0 1.00 3.67 3.93) = 0.761% kept HG2 PRO 112 - HB2 LEU 74 8.18 +/- 4.30 8.878% * 5.2527% (0.54 1.0 1.00 2.05 2.34) = 0.745% kept T HB3 LEU 43 - HB2 LEU 74 12.85 +/- 2.25 0.328% * 0.5983% (0.63 1.0 10.00 0.02 0.02) = 0.003% HG2 GLU- 45 - HB2 LEU 43 7.78 +/- 1.33 1.334% * 0.0401% (0.42 1.0 1.00 0.02 0.02) = 0.001% HB VAL 87 - HB2 LEU 43 15.66 +/- 5.45 0.545% * 0.0761% (0.80 1.0 1.00 0.02 0.02) = 0.001% HB VAL 65 - HB2 LEU 43 13.11 +/- 3.83 0.563% * 0.0630% (0.67 1.0 1.00 0.02 0.02) = 0.001% HB VAL 65 - HB2 LEU 74 10.24 +/- 2.18 0.757% * 0.0457% (0.48 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 35 - HB2 LEU 74 17.83 +/- 3.85 1.316% * 0.0206% (0.22 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HB2 LEU 43 14.25 +/- 3.26 0.343% * 0.0706% (0.75 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HB2 LEU 43 12.54 +/- 2.10 0.287% * 0.0797% (0.84 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 35 - HB2 LEU 43 10.88 +/- 2.15 0.665% * 0.0284% (0.30 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 64 - HB2 LEU 43 12.99 +/- 2.45 0.260% * 0.0700% (0.74 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 64 - HB2 LEU 74 12.96 +/- 2.65 0.344% * 0.0508% (0.54 1.0 1.00 0.02 0.02) = 0.000% HB2 MET 118 - HB2 LEU 74 11.07 +/- 2.58 0.487% * 0.0339% (0.36 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HB2 LEU 74 12.77 +/- 2.75 0.569% * 0.0283% (0.30 1.0 1.00 0.02 0.02) = 0.000% HB2 MET 118 - HB2 LEU 43 16.97 +/- 5.23 0.290% * 0.0467% (0.49 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HB2 LEU 43 13.33 +/- 2.87 0.338% * 0.0389% (0.41 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HB2 LEU 74 14.89 +/- 5.55 0.831% * 0.0128% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB VAL 125 - HB2 LEU 74 13.23 +/- 2.85 0.416% * 0.0246% (0.26 1.0 1.00 0.02 0.02) = 0.000% HB VAL 105 - HB2 LEU 74 18.16 +/- 5.34 0.198% * 0.0411% (0.43 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 28 - HB2 LEU 43 12.04 +/- 2.30 0.400% * 0.0184% (0.19 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 45 - HB2 LEU 74 14.44 +/- 2.92 0.220% * 0.0291% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 110 - HB2 LEU 74 14.38 +/- 4.67 0.303% * 0.0204% (0.22 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HB2 LEU 43 12.18 +/- 2.23 0.303% * 0.0176% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB VAL 87 - HB2 LEU 74 17.49 +/- 2.72 0.091% * 0.0552% (0.58 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 110 - HB2 LEU 74 15.90 +/- 4.67 0.234% * 0.0166% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB VAL 105 - HB2 LEU 43 21.18 +/- 3.32 0.057% * 0.0566% (0.60 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 28 - HB2 LEU 74 16.65 +/- 4.44 0.235% * 0.0133% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 110 - HB2 LEU 43 18.84 +/- 2.76 0.075% * 0.0281% (0.30 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 110 - HB2 LEU 43 19.99 +/- 3.54 0.068% * 0.0229% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB VAL 125 - HB2 LEU 43 23.20 +/- 3.67 0.044% * 0.0339% (0.36 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 1696 (1.59, 2.80, 41.88 ppm): 14 chemical-shift based assignments, quality = 0.904, support = 2.37, residual support = 44.9: O HD3 LYS+ 32 - HE3 LYS+ 32 2.66 +/- 0.25 41.549% * 80.5977% (0.91 10.0 2.11 45.22) = 85.891% kept HB3 LYS+ 32 - HE3 LYS+ 32 3.24 +/- 0.91 32.011% * 16.2146% (0.88 1.0 4.14 45.22) = 13.313% kept HG2 LYS+ 110 - HE3 LYS+ 111 7.87 +/- 2.12 10.892% * 2.8168% (0.61 1.0 1.05 0.02) = 0.787% kept HB ILE 19 - HE3 LYS+ 32 8.09 +/- 2.10 6.584% * 0.0218% (0.25 1.0 0.02 3.09) = 0.004% HG LEU 17 - HE3 LYS+ 32 10.22 +/- 2.83 4.251% * 0.0194% (0.22 1.0 0.02 0.11) = 0.002% HG3 LYS+ 78 - HE3 LYS+ 32 16.73 +/- 5.07 1.754% * 0.0269% (0.30 1.0 0.02 0.02) = 0.001% HB3 LYS+ 32 - HE3 LYS+ 111 19.85 +/- 5.79 0.386% * 0.0746% (0.84 1.0 0.02 0.02) = 0.001% HD3 LYS+ 32 - HE3 LYS+ 111 19.68 +/- 6.05 0.278% * 0.0768% (0.87 1.0 0.02 0.02) = 0.001% HG3 LYS+ 78 - HE3 LYS+ 111 18.80 +/- 6.09 0.568% * 0.0257% (0.29 1.0 0.02 0.02) = 0.000% HD3 LYS+ 60 - HE3 LYS+ 111 18.89 +/- 6.73 0.813% * 0.0146% (0.16 1.0 0.02 0.02) = 0.000% HG2 LYS+ 110 - HE3 LYS+ 32 21.00 +/- 5.88 0.149% * 0.0565% (0.64 1.0 0.02 0.02) = 0.000% HD3 LYS+ 60 - HE3 LYS+ 32 18.11 +/- 4.43 0.363% * 0.0153% (0.17 1.0 0.02 0.02) = 0.000% HG LEU 17 - HE3 LYS+ 111 19.92 +/- 5.01 0.248% * 0.0185% (0.21 1.0 0.02 0.02) = 0.000% HB ILE 19 - HE3 LYS+ 111 19.88 +/- 3.09 0.154% * 0.0208% (0.23 1.0 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 1697 (1.63, 2.10, 41.79 ppm): 8 chemical-shift based assignments, quality = 0.782, support = 5.26, residual support = 166.8: O T HG LEU 43 - HB3 LEU 43 2.64 +/- 0.30 77.543% * 99.4237% (0.78 10.0 10.00 5.26 166.82) = 99.972% kept HB ILE 68 - HB3 LEU 43 14.69 +/- 4.80 16.515% * 0.0994% (0.78 1.0 1.00 0.02 0.02) = 0.021% HG LEU 23 - HB3 LEU 43 11.07 +/- 2.41 1.519% * 0.1084% (0.85 1.0 1.00 0.02 0.02) = 0.002% HG12 ILE 101 - HB3 LEU 43 12.72 +/- 2.28 1.110% * 0.1028% (0.81 1.0 1.00 0.02 0.02) = 0.001% HB3 ARG+ 22 - HB3 LEU 43 11.29 +/- 2.06 1.469% * 0.0649% (0.51 1.0 1.00 0.02 0.02) = 0.001% HB VAL 122 - HB3 LEU 43 15.47 +/- 3.13 0.696% * 0.0994% (0.78 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 78 - HB3 LEU 43 14.93 +/- 4.24 0.875% * 0.0695% (0.55 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 110 - HB3 LEU 43 19.02 +/- 2.67 0.273% * 0.0319% (0.25 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 1698 (1.44, 2.75, 41.95 ppm): 24 chemical-shift based assignments, quality = 0.31, support = 0.614, residual support = 0.165: T HD3 LYS+ 113 - HB3 ASP- 115 8.00 +/- 1.39 9.774% * 87.4465% (0.31 10.00 0.65 0.17) = 92.869% kept HG3 LYS+ 113 - HB3 ASP- 115 7.65 +/- 1.28 12.122% * 3.3922% (0.35 1.00 0.23 0.17) = 4.468% kept HG13 ILE 48 - HB3 ASP- 115 17.08 +/- 6.80 3.654% * 1.8445% (0.14 1.00 0.30 0.02) = 0.732% kept T HD3 LYS+ 113 - HE3 LYS+ 20 19.29 +/- 3.57 0.974% * 3.1584% (0.37 10.00 0.02 0.02) = 0.334% kept QG2 THR 38 - HE3 LYS+ 20 9.93 +/- 2.38 7.068% * 0.2746% (0.32 1.00 0.02 0.02) = 0.211% kept HG LEU 90 - HE3 LYS+ 20 15.49 +/- 4.45 3.747% * 0.3781% (0.44 1.00 0.02 0.02) = 0.154% kept QB ALA 91 - HB3 ASP- 115 16.36 +/- 5.95 5.569% * 0.2092% (0.24 1.00 0.02 0.02) = 0.127% kept HG3 LYS+ 55 - HE3 LYS+ 20 14.58 +/- 3.01 3.382% * 0.3280% (0.38 1.00 0.02 0.02) = 0.121% kept HG13 ILE 48 - HE3 LYS+ 20 11.29 +/- 2.60 6.832% * 0.1419% (0.16 1.00 0.02 0.02) = 0.105% kept HG LEU 90 - HB3 ASP- 115 18.90 +/- 7.27 2.851% * 0.3233% (0.37 1.00 0.02 0.02) = 0.100% kept HD3 LYS+ 44 - HB3 ASP- 115 17.16 +/- 7.22 5.288% * 0.1701% (0.20 1.00 0.02 0.02) = 0.098% HG2 PRO 59 - HB3 ASP- 115 18.66 +/- 8.02 4.832% * 0.1830% (0.21 1.00 0.02 0.02) = 0.096% QB ALA 91 - HE3 LYS+ 20 13.37 +/- 2.81 3.525% * 0.2446% (0.28 1.00 0.02 0.02) = 0.094% HD3 LYS+ 44 - HE3 LYS+ 20 12.87 +/- 2.88 3.760% * 0.1989% (0.23 1.00 0.02 0.02) = 0.081% HG2 PRO 59 - HE3 LYS+ 20 14.46 +/- 3.20 3.008% * 0.2141% (0.25 1.00 0.02 0.02) = 0.070% HG3 LYS+ 60 - HB3 ASP- 115 18.22 +/- 7.82 3.500% * 0.1830% (0.21 1.00 0.02 0.02) = 0.070% QG2 THR 38 - HB3 ASP- 115 15.64 +/- 4.33 2.390% * 0.2348% (0.27 1.00 0.02 0.02) = 0.061% HG3 LYS+ 60 - HE3 LYS+ 20 15.20 +/- 3.06 2.532% * 0.2141% (0.25 1.00 0.02 0.02) = 0.059% HG3 LYS+ 113 - HE3 LYS+ 20 18.83 +/- 3.59 1.019% * 0.3491% (0.40 1.00 0.02 0.02) = 0.039% HG3 LYS+ 55 - HB3 ASP- 115 21.45 +/- 7.01 1.018% * 0.2805% (0.32 1.00 0.02 0.02) = 0.031% HB3 LEU 67 - HE3 LYS+ 20 15.22 +/- 4.31 3.888% * 0.0583% (0.07 1.00 0.02 0.02) = 0.025% HB3 LEU 67 - HB3 ASP- 115 13.12 +/- 4.53 4.128% * 0.0499% (0.06 1.00 0.02 0.02) = 0.022% QB ALA 37 - HB3 ASP- 115 17.45 +/- 4.82 2.872% * 0.0566% (0.07 1.00 0.02 0.02) = 0.018% QB ALA 37 - HE3 LYS+ 20 13.80 +/- 1.72 2.264% * 0.0662% (0.08 1.00 0.02 0.02) = 0.016% Distance limit 3.80 A violated in 15 structures by 2.32 A, eliminated. Peak unassigned. Peak 1699 (1.39, 2.62, 42.03 ppm): 11 chemical-shift based assignments, quality = 0.674, support = 2.43, residual support = 47.7: O HD3 LYS+ 20 - HE2 LYS+ 20 2.83 +/- 0.24 50.455% * 95.0914% (0.69 10.0 2.35 47.68) = 96.505% kept HB3 LYS+ 20 - HE2 LYS+ 20 3.35 +/- 1.06 39.199% * 4.4193% (0.14 1.0 4.60 47.68) = 3.484% kept QG2 THR 39 - HE2 LYS+ 20 10.79 +/- 2.81 2.511% * 0.0666% (0.49 1.0 0.02 1.68) = 0.003% QB ALA 93 - HE2 LYS+ 20 10.20 +/- 1.99 1.401% * 0.0704% (0.51 1.0 0.02 0.02) = 0.002% HG13 ILE 68 - HE2 LYS+ 20 17.80 +/- 5.25 0.708% * 0.0842% (0.61 1.0 0.02 0.02) = 0.001% HG2 LYS+ 78 - HE2 LYS+ 20 17.37 +/- 5.05 1.061% * 0.0472% (0.34 1.0 0.02 0.02) = 0.001% HG LEU 67 - HE2 LYS+ 20 15.33 +/- 4.40 0.734% * 0.0666% (0.49 1.0 0.02 0.02) = 0.001% HG13 ILE 100 - HE2 LYS+ 20 14.16 +/- 2.75 0.601% * 0.0704% (0.51 1.0 0.02 0.02) = 0.001% QB ALA 37 - HE2 LYS+ 20 13.50 +/- 1.80 0.660% * 0.0472% (0.34 1.0 0.02 0.02) = 0.001% QB ALA 11 - HE2 LYS+ 20 14.32 +/- 3.97 1.311% * 0.0216% (0.16 1.0 0.02 0.02) = 0.001% HD3 LYS+ 44 - HE2 LYS+ 20 13.09 +/- 2.94 1.359% * 0.0150% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 1701 (1.20, 1.28, 41.97 ppm): 5 chemical-shift based assignments, quality = 0.421, support = 5.14, residual support = 125.6: O HB2 LEU 74 - HB3 LEU 74 1.75 +/- 0.00 94.575% * 95.7166% (0.42 10.0 5.15 125.80) = 99.804% kept HB2 LEU 67 - HB3 LEU 74 5.68 +/- 1.20 4.237% * 4.1749% (0.49 1.0 0.75 34.82) = 0.195% kept QG2 THR 106 - HB3 LEU 74 15.93 +/- 5.06 0.522% * 0.0438% (0.19 1.0 0.02 0.02) = 0.000% HB2 LEU 43 - HB3 LEU 74 13.25 +/- 2.39 0.401% * 0.0303% (0.13 1.0 0.02 0.02) = 0.000% HG12 ILE 100 - HB3 LEU 74 17.48 +/- 4.53 0.265% * 0.0344% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 1703 (1.18, 1.17, 41.87 ppm): 2 diagonal assignments: HB2 LEU 74 - HB2 LEU 74 (0.95) kept HB2 LEU 43 - HB2 LEU 43 (0.66) kept Peak 1705 (1.17, 2.10, 41.75 ppm): 5 chemical-shift based assignments, quality = 0.843, support = 5.84, residual support = 166.8: O T HB2 LEU 43 - HB3 LEU 43 1.75 +/- 0.00 98.144% * 99.0775% (0.84 10.0 10.00 5.84 166.82) = 99.996% kept T HB2 LEU 74 - HB3 LEU 43 12.85 +/- 2.25 0.429% * 0.6866% (0.58 1.0 10.00 0.02 0.02) = 0.003% HG3 PRO 59 - HB3 LEU 43 13.10 +/- 3.30 0.539% * 0.0965% (0.82 1.0 1.00 0.02 0.02) = 0.001% QB ALA 33 - HB3 LEU 43 9.77 +/- 1.19 0.671% * 0.0448% (0.38 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 106 - HB3 LEU 43 17.34 +/- 4.26 0.217% * 0.0946% (0.81 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 1706 (0.87, 1.17, 41.85 ppm): 14 chemical-shift based assignments, quality = 0.203, support = 2.1, residual support = 24.3: QG2 VAL 40 - HB2 LEU 43 5.61 +/- 0.84 20.891% * 72.6501% (0.15 2.33 26.88) = 90.199% kept QD1 LEU 90 - HB2 LEU 74 12.29 +/- 5.62 8.620% * 3.4855% (0.85 0.02 0.02) = 1.785% kept QG2 VAL 125 - HB2 LEU 74 10.28 +/- 2.52 9.496% * 2.8856% (0.70 0.02 0.02) = 1.628% kept QG1 VAL 80 - HB2 LEU 43 10.37 +/- 4.30 13.297% * 1.6641% (0.41 0.02 0.76) = 1.315% kept QG2 ILE 100 - HB2 LEU 74 14.12 +/- 4.52 5.623% * 3.5718% (0.87 0.02 0.02) = 1.194% kept QD1 LEU 90 - HB2 LEU 43 11.63 +/- 3.98 5.080% * 3.7366% (0.91 0.02 0.02) = 1.128% kept QG1 VAL 80 - HB2 LEU 74 9.36 +/- 2.50 10.662% * 1.5523% (0.38 0.02 0.02) = 0.984% kept QG2 ILE 100 - HB2 LEU 43 12.66 +/- 2.00 2.669% * 3.8291% (0.94 0.02 0.02) = 0.607% kept QG2 VAL 40 - HB2 LEU 74 12.03 +/- 3.36 7.917% * 0.5826% (0.14 0.02 0.02) = 0.274% kept QG2 VAL 125 - HB2 LEU 43 18.63 +/- 3.10 1.409% * 3.0935% (0.76 0.02 0.02) = 0.259% kept QG2 VAL 13 - HB2 LEU 74 15.56 +/- 5.03 4.465% * 0.8406% (0.21 0.02 0.02) = 0.223% kept QG2 VAL 87 - HB2 LEU 43 12.69 +/- 3.94 5.697% * 0.6246% (0.15 0.02 0.02) = 0.211% kept QG2 VAL 13 - HB2 LEU 43 13.34 +/- 2.68 2.464% * 0.9012% (0.22 0.02 0.02) = 0.132% kept QG2 VAL 87 - HB2 LEU 74 14.12 +/- 2.29 1.709% * 0.5826% (0.14 0.02 0.02) = 0.059% Distance limit 4.44 A violated in 2 structures by 0.50 A, kept. Peak 1707 (0.75, 2.86, 42.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1708 (0.73, 2.76, 42.04 ppm): 14 chemical-shift based assignments, quality = 0.197, support = 0.514, residual support = 2.84: QG2 THR 96 - HE3 LYS+ 20 6.35 +/- 2.49 21.069% * 57.6744% (0.16 0.62 3.46) = 81.930% kept QG1 VAL 40 - HE3 LYS+ 20 11.11 +/- 3.37 9.509% * 6.6601% (0.56 0.02 0.02) = 4.270% kept QG2 ILE 48 - HE3 LYS+ 20 9.76 +/- 3.09 10.102% * 4.5035% (0.38 0.02 0.02) = 3.068% kept QG2 ILE 101 - HE3 LYS+ 20 9.36 +/- 2.94 8.290% * 3.6447% (0.31 0.02 0.02) = 2.037% kept HG LEU 74 - HE3 LYS+ 20 15.17 +/- 4.27 5.079% * 5.0898% (0.43 0.02 0.02) = 1.743% kept HG3 LYS+ 66 - HE3 LYS+ 20 14.76 +/- 5.02 3.922% * 5.3330% (0.45 0.02 0.02) = 1.410% kept QD1 ILE 68 - HE3 LYS+ 20 14.12 +/- 3.52 3.002% * 6.6453% (0.56 0.02 0.02) = 1.345% kept HG3 LYS+ 66 - HB3 ASP- 115 13.14 +/- 5.78 8.169% * 1.6522% (0.14 0.02 0.02) = 0.910% kept HG LEU 74 - HB3 ASP- 115 11.30 +/- 4.06 8.524% * 1.5768% (0.13 0.02 0.02) = 0.906% kept QG1 VAL 40 - HB3 ASP- 115 15.61 +/- 5.66 6.266% * 2.0633% (0.17 0.02 0.02) = 0.872% kept QG2 ILE 48 - HB3 ASP- 115 14.41 +/- 6.38 6.731% * 1.3952% (0.12 0.02 0.02) = 0.633% kept QD1 ILE 68 - HB3 ASP- 115 12.30 +/- 3.76 4.166% * 2.0587% (0.17 0.02 0.02) = 0.578% kept QG2 ILE 101 - HB3 ASP- 115 14.72 +/- 4.53 2.612% * 1.1292% (0.10 0.02 0.02) = 0.199% kept QG2 THR 96 - HB3 ASP- 115 16.50 +/- 3.52 2.559% * 0.5737% (0.05 0.02 0.02) = 0.099% Distance limit 4.51 A violated in 2 structures by 0.58 A, kept. Not enough quality. Peak unassigned. Peak 1709 (0.73, 1.29, 41.94 ppm): 8 chemical-shift based assignments, quality = 0.435, support = 5.19, residual support = 120.8: O HG LEU 74 - HB3 LEU 74 2.65 +/- 0.29 56.975% * 88.9461% (0.42 10.0 5.37 125.80) = 95.865% kept QD1 ILE 68 - HB3 LEU 74 5.40 +/- 1.73 22.934% * 8.0971% (0.69 1.0 1.13 6.32) = 3.513% kept HG3 LYS+ 66 - HB3 LEU 74 7.71 +/- 2.45 12.404% * 2.5978% (0.65 1.0 0.38 1.14) = 0.610% kept QG1 VAL 40 - HB3 LEU 74 12.37 +/- 3.54 2.894% * 0.1415% (0.68 1.0 0.02 0.02) = 0.008% QG2 ILE 101 - HB3 LEU 74 12.56 +/- 4.25 2.283% * 0.0667% (0.32 1.0 0.02 0.02) = 0.003% QG2 ILE 48 - HB3 LEU 74 12.33 +/- 2.77 0.913% * 0.0924% (0.44 1.0 0.02 0.02) = 0.002% QG2 THR 96 - HB3 LEU 74 13.89 +/- 3.95 0.946% * 0.0257% (0.12 1.0 0.02 0.02) = 0.000% HG3 LYS+ 44 - HB3 LEU 74 14.34 +/- 3.62 0.652% * 0.0326% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 1710 (0.75, 1.17, 41.89 ppm): 12 chemical-shift based assignments, quality = 0.62, support = 2.16, residual support = 12.7: HG3 LYS+ 44 - HB2 LEU 43 5.86 +/- 1.21 15.447% * 44.2881% (0.74 2.79 20.44) = 46.719% kept QD1 ILE 68 - HB2 LEU 74 5.57 +/- 1.52 21.085% * 19.9889% (0.43 2.13 6.32) = 28.782% kept HG3 LYS+ 66 - HB2 LEU 74 7.52 +/- 2.21 12.987% * 16.1583% (0.78 0.97 1.14) = 14.331% kept QG2 ILE 48 - HB2 LEU 43 8.26 +/- 1.39 5.853% * 13.0040% (0.41 1.47 0.02) = 5.198% kept QG1 VAL 40 - HB2 LEU 43 5.88 +/- 1.02 13.746% * 4.6844% (0.38 0.57 26.88) = 4.397% kept QG2 ILE 101 - HB2 LEU 74 12.31 +/- 4.27 4.468% * 0.6204% (0.16 0.17 0.02) = 0.189% kept HG3 LYS+ 66 - HB2 LEU 43 11.95 +/- 2.99 7.507% * 0.3174% (0.74 0.02 0.02) = 0.163% kept QD1 ILE 68 - HB2 LEU 43 11.60 +/- 3.44 6.966% * 0.1777% (0.41 0.02 0.02) = 0.085% QG1 VAL 40 - HB2 LEU 74 12.09 +/- 3.53 5.154% * 0.1719% (0.40 0.02 0.02) = 0.060% HG3 LYS+ 44 - HB2 LEU 74 13.94 +/- 3.61 1.541% * 0.3347% (0.78 0.02 0.02) = 0.035% QG2 ILE 48 - HB2 LEU 74 12.06 +/- 2.52 2.016% * 0.1868% (0.43 0.02 0.02) = 0.026% QG2 ILE 101 - HB2 LEU 43 11.54 +/- 2.06 3.232% * 0.0674% (0.16 0.02 0.02) = 0.015% Distance limit 4.28 A violated in 0 structures by 0.07 A, kept. Peak 1711 (0.70, 1.62, 41.87 ppm): 9 chemical-shift based assignments, quality = 0.681, support = 4.0, residual support = 114.9: O T QG2 ILE 68 - HB ILE 68 2.11 +/- 0.02 86.736% * 97.9201% (0.68 10.0 10.00 4.00 115.00) = 99.936% kept T QG2 ILE 101 - HB ILE 68 13.47 +/- 5.52 3.201% * 1.4211% (0.99 1.0 10.00 0.02 0.02) = 0.054% HG LEU 74 - HB ILE 68 6.93 +/- 1.30 4.152% * 0.0639% (0.44 1.0 1.00 0.02 6.32) = 0.003% QG2 VAL 94 - HB ILE 68 15.27 +/- 6.41 2.491% * 0.0979% (0.68 1.0 1.00 0.02 0.02) = 0.003% QD1 ILE 19 - HB ILE 68 14.58 +/- 3.87 1.154% * 0.1089% (0.76 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 96 - HB ILE 68 15.88 +/- 5.43 0.744% * 0.1316% (0.92 1.0 1.00 0.02 0.02) = 0.001% QG2 ILE 48 - HB ILE 68 13.10 +/- 2.89 0.607% * 0.1360% (0.95 1.0 1.00 0.02 0.02) = 0.001% HG12 ILE 19 - HB ILE 68 17.72 +/- 4.55 0.443% * 0.0922% (0.64 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 62 - HB ILE 68 13.28 +/- 2.15 0.472% * 0.0282% (0.20 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 1712 (0.49, 2.10, 41.75 ppm): 2 chemical-shift based assignments, quality = 0.721, support = 4.79, residual support = 166.8: O T QD2 LEU 43 - HB3 LEU 43 2.57 +/- 0.39 96.299% * 99.7636% (0.72 10.0 10.00 4.79 166.82) = 99.991% kept T QD2 LEU 74 - HB3 LEU 43 11.41 +/- 2.47 3.701% * 0.2364% (0.17 1.0 10.00 0.02 0.02) = 0.009% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 1713 (0.47, 1.17, 41.84 ppm): 4 chemical-shift based assignments, quality = 0.819, support = 5.32, residual support = 151.9: O T QD2 LEU 43 - HB2 LEU 43 2.63 +/- 0.41 48.622% * 63.5013% (0.97 10.0 10.00 5.17 166.82) = 63.714% kept O T QD2 LEU 74 - HB2 LEU 74 2.59 +/- 0.39 49.462% * 35.5316% (0.55 10.0 10.00 5.59 125.80) = 36.267% kept T QD2 LEU 43 - HB2 LEU 74 11.03 +/- 2.25 0.960% * 0.5742% (0.88 1.0 10.00 0.02 0.02) = 0.011% T QD2 LEU 74 - HB2 LEU 43 11.49 +/- 2.30 0.957% * 0.3929% (0.60 1.0 10.00 0.02 0.02) = 0.008% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 1714 (-0.08, 1.17, 41.84 ppm): 2 chemical-shift based assignments, quality = 0.34, support = 5.92, residual support = 166.8: O T QD1 LEU 43 - HB2 LEU 43 2.63 +/- 0.46 96.543% * 99.1530% (0.34 10.0 10.00 5.93 166.82) = 99.969% kept T QD1 LEU 43 - HB2 LEU 74 11.13 +/- 2.12 3.457% * 0.8470% (0.29 1.0 10.00 0.02 0.02) = 0.031% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 1715 (9.32, 1.92, 41.46 ppm): 2 chemical-shift based assignments, quality = 0.256, support = 5.16, residual support = 68.7: O HN ILE 29 - HB ILE 29 2.89 +/- 0.58 81.549% * 86.9458% (0.25 10.0 5.26 70.25) = 96.715% kept HN ILE 29 - HB2 LEU 23 6.37 +/- 1.23 18.451% * 13.0542% (0.33 1.0 2.28 21.63) = 3.285% kept Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 1717 (2.54, 2.54, 41.71 ppm): 1 diagonal assignment: HB2 ASP- 115 - HB2 ASP- 115 (0.95) kept Peak 1722 (1.92, 1.73, 41.57 ppm): 14 chemical-shift based assignments, quality = 0.856, support = 4.88, residual support = 125.1: O T HB2 LEU 23 - HB3 LEU 23 1.75 +/- 0.00 81.383% * 49.5604% (0.86 10.0 10.00 4.97 132.91) = 92.976% kept T HB ILE 29 - HB3 LEU 23 5.92 +/- 1.53 6.075% * 50.1142% (0.86 1.0 10.00 3.57 21.63) = 7.018% kept HB2 GLU- 75 - HB3 LEU 23 15.42 +/- 6.00 6.368% * 0.0227% (0.39 1.0 1.00 0.02 0.18) = 0.003% HB3 ARG+ 53 - HB3 LEU 23 10.52 +/- 3.50 2.316% * 0.0172% (0.30 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 56 - HB3 LEU 23 11.81 +/- 2.89 0.526% * 0.0488% (0.84 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 55 - HB3 LEU 23 9.93 +/- 3.79 1.507% * 0.0141% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB3 GLN 102 - HB3 LEU 23 12.05 +/- 3.04 0.434% * 0.0307% (0.53 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 112 - HB3 LEU 23 17.01 +/- 4.73 0.325% * 0.0339% (0.58 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 LEU 23 16.16 +/- 4.65 0.332% * 0.0165% (0.28 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 31 - HB3 LEU 23 11.35 +/- 1.93 0.403% * 0.0126% (0.22 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 63 - HB3 LEU 23 16.81 +/- 2.27 0.119% * 0.0405% (0.70 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 116 - HB3 LEU 23 20.98 +/- 6.08 0.098% * 0.0386% (0.67 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 10 - HB3 LEU 23 23.58 +/- 3.63 0.042% * 0.0386% (0.67 1.0 1.00 0.02 0.02) = 0.000% HB3 CYS 123 - HB3 LEU 23 22.20 +/- 4.98 0.072% * 0.0113% (0.19 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 1723 (1.73, 1.93, 41.56 ppm): 10 chemical-shift based assignments, quality = 0.492, support = 4.94, residual support = 129.8: O T HB3 LEU 23 - HB2 LEU 23 1.75 +/- 0.00 88.824% * 71.8793% (0.50 10.0 10.00 4.97 132.91) = 97.204% kept T HB3 LEU 23 - HB ILE 29 5.92 +/- 1.53 6.621% * 27.7067% (0.19 1.0 10.00 3.57 21.63) = 2.793% kept HB ILE 48 - HB ILE 29 9.30 +/- 2.71 1.623% * 0.0362% (0.25 1.0 1.00 0.02 1.27) = 0.001% HB ILE 48 - HB2 LEU 23 10.67 +/- 1.70 0.511% * 0.0938% (0.65 1.0 1.00 0.02 0.02) = 0.001% HB2 LEU 17 - HB ILE 29 12.64 +/- 4.34 1.405% * 0.0131% (0.09 1.0 1.00 0.02 2.90) = 0.000% HB2 GLN 16 - HB ILE 29 15.52 +/- 4.11 0.423% * 0.0402% (0.28 1.0 1.00 0.02 0.02) = 0.000% HB2 GLN 16 - HB2 LEU 23 20.25 +/- 3.92 0.097% * 0.1044% (0.73 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 117 - HB2 LEU 23 21.88 +/- 5.99 0.096% * 0.0665% (0.46 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 117 - HB ILE 29 19.15 +/- 5.75 0.250% * 0.0256% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 17 - HB2 LEU 23 17.36 +/- 3.62 0.150% * 0.0341% (0.24 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 1724 (1.71, 1.73, 41.57 ppm): 3 chemical-shift based assignments, quality = 0.445, support = 0.02, residual support = 0.02: HB2 GLN 16 - HB3 LEU 23 19.84 +/- 3.75 18.250% * 62.0163% (0.74 0.02 0.02) = 43.192% kept HD3 LYS+ 55 - HB3 LEU 23 11.16 +/- 3.68 51.292% * 15.9171% (0.19 0.02 0.02) = 31.157% kept HG13 ILE 19 - HB3 LEU 23 14.06 +/- 1.68 30.459% * 22.0666% (0.26 0.02 0.02) = 25.650% kept Distance limit 4.33 A violated in 18 structures by 5.66 A, eliminated. Peak unassigned. Peak 1725 (7.54, 2.64, 41.23 ppm): 6 chemical-shift based assignments, quality = 0.532, support = 5.0, residual support = 39.8: O HN ASP- 82 - HB3 ASP- 82 2.45 +/- 0.35 94.571% * 99.8421% (0.53 10.0 5.00 39.78) = 99.998% kept HN VAL 65 - HB3 ASP- 82 15.80 +/- 4.95 1.126% * 0.0544% (0.29 1.0 0.02 0.02) = 0.001% HD22 ASN 119 - HB3 ASP- 82 14.85 +/- 3.87 0.869% * 0.0544% (0.29 1.0 0.02 0.02) = 0.001% HN ASP- 82 - HB3 ASP- 36 18.04 +/- 4.76 1.248% * 0.0234% (0.12 1.0 0.02 0.02) = 0.000% HD22 ASN 119 - HB3 ASP- 36 19.98 +/- 6.56 1.554% * 0.0128% (0.07 1.0 0.02 0.02) = 0.000% HN VAL 65 - HB3 ASP- 36 19.65 +/- 5.00 0.632% * 0.0128% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 1726 (7.55, 2.17, 41.26 ppm): 3 chemical-shift based assignments, quality = 0.248, support = 4.06, residual support = 39.8: O HN ASP- 82 - HB2 ASP- 82 3.15 +/- 0.34 93.391% * 99.5656% (0.25 10.0 4.06 39.78) = 99.985% kept HN VAL 65 - HB2 ASP- 82 15.25 +/- 5.03 4.822% * 0.2172% (0.54 1.0 0.02 0.02) = 0.011% HD22 ASN 119 - HB2 ASP- 82 14.19 +/- 3.91 1.788% * 0.2172% (0.54 1.0 0.02 0.02) = 0.004% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 1727 (4.22, 2.65, 41.19 ppm): 30 chemical-shift based assignments, quality = 0.477, support = 3.58, residual support = 39.7: O T HA ASP- 82 - HB3 ASP- 82 2.81 +/- 0.15 65.428% * 92.5075% (0.48 10.0 10.00 3.58 39.78) = 99.901% kept T HA GLU- 10 - HB3 ASP- 36 14.71 +/- 5.41 3.346% * 0.4278% (0.22 1.0 10.00 0.02 0.02) = 0.024% T HA LYS+ 108 - HB3 ASP- 82 20.54 +/- 6.04 0.819% * 1.2294% (0.63 1.0 10.00 0.02 0.02) = 0.017% T HA GLU- 12 - HB3 ASP- 82 20.14 +/- 5.40 0.292% * 1.7544% (0.91 1.0 10.00 0.02 0.02) = 0.008% T HA GLU- 12 - HB3 ASP- 36 15.71 +/- 3.71 0.832% * 0.6104% (0.32 1.0 10.00 0.02 0.02) = 0.008% HA ALA 42 - HB3 ASP- 36 12.51 +/- 3.89 8.582% * 0.0552% (0.29 1.0 1.00 0.02 0.02) = 0.008% T HA GLU- 10 - HB3 ASP- 82 19.99 +/- 5.45 0.351% * 1.2294% (0.63 1.0 10.00 0.02 0.02) = 0.007% HA GLU- 109 - HB3 ASP- 82 20.00 +/- 7.50 1.270% * 0.1884% (0.97 1.0 1.00 0.02 0.02) = 0.004% HA SER 49 - HB3 ASP- 82 19.49 +/- 5.72 1.043% * 0.1704% (0.88 1.0 1.00 0.02 0.02) = 0.003% T HA ASP- 82 - HB3 ASP- 36 18.56 +/- 4.65 0.524% * 0.3219% (0.17 1.0 10.00 0.02 0.02) = 0.003% HA ASN 76 - HB3 ASP- 82 8.83 +/- 2.46 5.709% * 0.0293% (0.15 1.0 1.00 0.02 0.02) = 0.003% HA GLU- 18 - HB3 ASP- 82 15.57 +/- 4.65 0.845% * 0.1754% (0.91 1.0 1.00 0.02 0.02) = 0.002% HA ALA 42 - HB3 ASP- 82 16.41 +/- 4.75 0.906% * 0.1587% (0.82 1.0 1.00 0.02 0.02) = 0.002% HA GLU- 18 - HB3 ASP- 36 10.40 +/- 2.00 2.234% * 0.0610% (0.32 1.0 1.00 0.02 0.02) = 0.002% HA GLU- 54 - HB3 ASP- 82 21.10 +/- 8.45 1.077% * 0.1229% (0.63 1.0 1.00 0.02 0.02) = 0.002% HA PRO 59 - HB3 ASP- 82 19.21 +/- 6.90 1.059% * 0.0713% (0.37 1.0 1.00 0.02 0.02) = 0.001% HB3 SER 49 - HB3 ASP- 82 20.24 +/- 5.19 0.554% * 0.1008% (0.52 1.0 1.00 0.02 0.02) = 0.001% T HA LYS+ 108 - HB3 ASP- 36 26.67 +/- 4.82 0.127% * 0.4278% (0.22 1.0 10.00 0.02 0.02) = 0.001% HA ASN 119 - HB3 ASP- 82 14.52 +/- 4.32 1.092% * 0.0257% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA SER 49 - HB3 ASP- 36 20.14 +/- 3.11 0.268% * 0.0593% (0.31 1.0 1.00 0.02 0.02) = 0.000% HA ALA 11 - HB3 ASP- 36 15.02 +/- 4.62 1.187% * 0.0131% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 107 - HB3 ASP- 82 22.07 +/- 7.27 0.474% * 0.0257% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA ALA 11 - HB3 ASP- 82 20.49 +/- 5.40 0.308% * 0.0376% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 49 - HB3 ASP- 36 20.71 +/- 3.28 0.286% * 0.0351% (0.18 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 109 - HB3 ASP- 36 25.63 +/- 4.78 0.134% * 0.0655% (0.34 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 54 - HB3 ASP- 36 24.51 +/- 4.54 0.144% * 0.0428% (0.22 1.0 1.00 0.02 0.02) = 0.000% HA ASN 119 - HB3 ASP- 36 19.82 +/- 6.78 0.522% * 0.0089% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA PRO 59 - HB3 ASP- 36 22.30 +/- 4.02 0.175% * 0.0248% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA ASN 76 - HB3 ASP- 36 19.12 +/- 3.56 0.312% * 0.0102% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 107 - HB3 ASP- 36 28.62 +/- 5.00 0.100% * 0.0089% (0.05 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 1728 (4.21, 2.17, 41.22 ppm): 11 chemical-shift based assignments, quality = 0.865, support = 3.23, residual support = 39.8: O HA ASP- 82 - HB2 ASP- 82 2.88 +/- 0.19 84.202% * 99.6322% (0.86 10.0 3.23 39.78) = 99.993% kept HA GLU- 109 - HB2 ASP- 82 19.41 +/- 7.48 3.263% * 0.0535% (0.46 1.0 0.02 0.02) = 0.002% HA SER 49 - HB2 ASP- 82 19.08 +/- 5.68 3.365% * 0.0347% (0.30 1.0 0.02 0.02) = 0.001% HB3 SER 49 - HB2 ASP- 82 19.84 +/- 5.19 1.117% * 0.0676% (0.59 1.0 0.02 0.02) = 0.001% HA GLU- 12 - HB2 ASP- 82 19.60 +/- 5.08 0.485% * 0.0849% (0.74 1.0 0.02 0.02) = 0.000% HA GLU- 18 - HB2 ASP- 82 15.22 +/- 4.00 0.934% * 0.0381% (0.33 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HB2 ASP- 82 21.00 +/- 8.22 1.999% * 0.0157% (0.14 1.0 0.02 0.02) = 0.000% HA VAL 73 - HB2 ASP- 82 11.25 +/- 2.05 1.869% * 0.0138% (0.12 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HB2 ASP- 82 19.98 +/- 5.98 1.533% * 0.0157% (0.14 1.0 0.02 0.02) = 0.000% HA ALA 42 - HB2 ASP- 82 16.11 +/- 4.01 0.719% * 0.0283% (0.25 1.0 0.02 0.02) = 0.000% HA GLU- 10 - HB2 ASP- 82 19.46 +/- 5.04 0.513% * 0.0157% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 1730 (2.97, 1.92, 41.19 ppm): 10 chemical-shift based assignments, quality = 0.867, support = 4.78, residual support = 46.5: HB2 PHE 21 - HB ILE 29 3.32 +/- 1.16 41.425% * 83.7121% (0.90 4.95 48.72) = 95.289% kept HB2 PHE 21 - HB2 LEU 23 6.44 +/- 1.17 13.107% * 5.4213% (0.21 1.36 1.04) = 1.952% kept HA1 GLY 58 - HB2 LEU 23 7.88 +/- 3.43 15.606% * 3.1855% (0.11 1.50 3.24) = 1.366% kept HA1 GLY 58 - HB ILE 29 9.16 +/- 3.09 7.031% * 6.7762% (0.48 0.75 0.02) = 1.309% kept HE2 LYS+ 117 - HB ILE 29 20.45 +/- 6.90 7.683% * 0.2714% (0.72 0.02 0.02) = 0.057% HE3 LYS+ 55 - HB2 LEU 23 11.63 +/- 4.55 10.819% * 0.0419% (0.11 0.02 0.02) = 0.012% HE3 LYS+ 55 - HB ILE 29 14.02 +/- 3.78 0.996% * 0.1783% (0.47 0.02 0.02) = 0.005% HE3 LYS+ 113 - HB2 LEU 23 20.16 +/- 5.90 2.216% * 0.0665% (0.18 0.02 0.02) = 0.004% HE3 LYS+ 113 - HB ILE 29 18.78 +/- 5.08 0.468% * 0.2831% (0.75 0.02 0.02) = 0.004% HE2 LYS+ 117 - HB2 LEU 23 23.26 +/- 7.09 0.649% * 0.0638% (0.17 0.02 0.02) = 0.001% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 1732 (2.65, 2.17, 41.24 ppm): 5 chemical-shift based assignments, quality = 0.899, support = 3.82, residual support = 39.8: O HB3 ASP- 82 - HB2 ASP- 82 1.75 +/- 0.00 98.769% * 99.7366% (0.90 10.0 3.82 39.78) = 99.999% kept HE2 LYS+ 120 - HB2 ASP- 82 13.92 +/- 4.66 0.663% * 0.0448% (0.40 1.0 0.02 0.02) = 0.000% HB3 ASP- 36 - HB2 ASP- 82 18.24 +/- 4.32 0.212% * 0.0965% (0.87 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HB2 ASP- 82 17.93 +/- 6.14 0.204% * 0.0999% (0.90 1.0 0.02 0.02) = 0.000% HB2 ASP- 25 - HB2 ASP- 82 21.20 +/- 7.08 0.152% * 0.0223% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 1733 (2.17, 2.65, 41.23 ppm): 30 chemical-shift based assignments, quality = 0.939, support = 3.82, residual support = 39.7: O T HB2 ASP- 82 - HB3 ASP- 82 1.75 +/- 0.00 83.515% * 95.0752% (0.94 10.0 10.00 3.82 39.78) = 99.698% kept HB3 LYS+ 78 - HB3 ASP- 82 5.28 +/- 1.82 6.686% * 3.5390% (0.28 1.0 1.00 2.53 8.29) = 0.297% kept HB3 PRO 35 - HB3 ASP- 36 5.19 +/- 0.74 4.021% * 0.0151% (0.15 1.0 1.00 0.02 3.03) = 0.001% HG2 GLU- 64 - HB3 ASP- 82 17.94 +/- 6.04 0.541% * 0.0971% (0.96 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 64 - HB3 ASP- 82 17.83 +/- 6.01 0.552% * 0.0949% (0.94 1.0 1.00 0.02 0.02) = 0.001% T HB2 ASP- 82 - HB3 ASP- 36 18.24 +/- 4.32 0.179% * 0.2355% (0.23 1.0 10.00 0.02 0.02) = 0.001% HG2 PRO 112 - HB3 ASP- 82 15.69 +/- 4.78 0.346% * 0.0975% (0.96 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HB3 ASP- 82 9.69 +/- 2.07 0.750% * 0.0410% (0.41 1.0 1.00 0.02 0.02) = 0.000% HG2 GLN 16 - HB3 ASP- 82 16.73 +/- 5.35 0.256% * 0.0840% (0.83 1.0 1.00 0.02 0.02) = 0.000% HB VAL 99 - HB3 ASP- 82 17.37 +/- 5.14 0.252% * 0.0768% (0.76 1.0 1.00 0.02 0.02) = 0.000% HG2 GLN 102 - HB3 ASP- 82 21.62 +/- 6.86 0.140% * 0.0970% (0.96 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 35 - HB3 ASP- 82 18.42 +/- 4.78 0.138% * 0.0610% (0.60 1.0 1.00 0.02 0.02) = 0.000% HB VAL 47 - HB3 ASP- 82 17.21 +/- 5.04 0.204% * 0.0413% (0.41 1.0 1.00 0.02 0.02) = 0.000% HG2 GLN 16 - HB3 ASP- 36 12.75 +/- 3.05 0.386% * 0.0208% (0.21 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 64 - HB3 ASP- 36 20.96 +/- 5.28 0.297% * 0.0235% (0.23 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HB3 ASP- 36 20.98 +/- 5.36 0.287% * 0.0240% (0.24 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 104 - HB3 ASP- 82 22.75 +/- 5.79 0.069% * 0.0872% (0.86 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 104 - HB3 ASP- 82 23.11 +/- 6.21 0.068% * 0.0805% (0.80 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HB3 ASP- 82 18.21 +/- 6.29 0.175% * 0.0302% (0.30 1.0 1.00 0.02 0.02) = 0.000% HB VAL 99 - HB3 ASP- 36 17.32 +/- 4.12 0.227% * 0.0190% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB VAL 47 - HB3 ASP- 36 15.61 +/- 3.21 0.284% * 0.0102% (0.10 1.0 1.00 0.02 0.02) = 0.000% HG2 MET 126 - HB3 ASP- 82 22.17 +/- 5.26 0.097% * 0.0279% (0.28 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 ASP- 36 21.00 +/- 4.12 0.081% * 0.0242% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HB3 ASP- 36 17.96 +/- 4.20 0.155% * 0.0102% (0.10 1.0 1.00 0.02 0.02) = 0.000% HG2 GLN 102 - HB3 ASP- 36 24.99 +/- 3.86 0.037% * 0.0240% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 78 - HB3 ASP- 36 19.50 +/- 4.82 0.116% * 0.0069% (0.07 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 104 - HB3 ASP- 36 27.45 +/- 4.65 0.034% * 0.0216% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 104 - HB3 ASP- 36 28.13 +/- 4.77 0.032% * 0.0199% (0.20 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HB3 ASP- 36 21.60 +/- 3.11 0.055% * 0.0075% (0.07 1.0 1.00 0.02 0.02) = 0.000% HG2 MET 126 - HB3 ASP- 36 30.56 +/- 4.55 0.020% * 0.0069% (0.07 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 1734 (2.17, 2.17, 41.26 ppm): 1 diagonal assignment: HB2 ASP- 82 - HB2 ASP- 82 (0.74) kept Peak 1735 (1.92, 1.92, 41.31 ppm): 2 diagonal assignments: HB ILE 29 - HB ILE 29 (0.98) kept HB2 LEU 23 - HB2 LEU 23 (0.47) kept Peak 1736 (0.95, 1.92, 41.22 ppm): 22 chemical-shift based assignments, quality = 0.931, support = 4.9, residual support = 69.8: O QG2 ILE 29 - HB ILE 29 2.11 +/- 0.01 61.860% * 93.0695% (0.93 10.0 4.93 70.25) = 99.231% kept QG2 VAL 99 - HB ILE 29 6.10 +/- 2.28 7.187% * 2.8754% (0.85 1.0 0.68 0.02) = 0.356% kept QG2 ILE 29 - HB2 LEU 23 5.76 +/- 1.88 6.086% * 2.2024% (0.26 1.0 1.69 21.63) = 0.231% kept QG2 VAL 99 - HB2 LEU 23 7.23 +/- 2.64 7.502% * 1.3095% (0.24 1.0 1.10 24.16) = 0.169% kept QD1 LEU 17 - HB ILE 29 9.57 +/- 4.15 10.419% * 0.0500% (0.50 1.0 0.02 2.90) = 0.009% QG2 VAL 62 - HB ILE 29 10.29 +/- 2.18 0.888% * 0.0852% (0.85 1.0 0.02 0.02) = 0.001% QG2 VAL 73 - HB ILE 29 13.80 +/- 3.24 0.354% * 0.0916% (0.92 1.0 0.02 0.02) = 0.001% QG2 VAL 105 - HB ILE 29 15.01 +/- 3.44 0.396% * 0.0462% (0.46 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - HB ILE 29 15.74 +/- 3.23 0.252% * 0.0538% (0.54 1.0 0.02 0.02) = 0.000% HB2 ARG+ 84 - HB ILE 29 15.24 +/- 3.50 0.307% * 0.0426% (0.43 1.0 0.02 0.02) = 0.000% QG2 VAL 62 - HB2 LEU 23 11.61 +/- 1.50 0.428% * 0.0238% (0.24 1.0 0.02 0.02) = 0.000% QG2 VAL 80 - HB ILE 29 12.05 +/- 4.11 0.750% * 0.0129% (0.13 1.0 0.02 0.02) = 0.000% HG12 ILE 68 - HB ILE 29 16.02 +/- 4.62 0.374% * 0.0237% (0.24 1.0 0.02 0.02) = 0.000% QG2 VAL 105 - HB2 LEU 23 14.10 +/- 4.59 0.623% * 0.0129% (0.13 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - HB2 LEU 23 14.64 +/- 4.49 0.534% * 0.0150% (0.15 1.0 0.02 0.02) = 0.000% QD1 LEU 17 - HB2 LEU 23 13.59 +/- 3.54 0.466% * 0.0140% (0.14 1.0 0.02 0.02) = 0.000% QG2 VAL 73 - HB2 LEU 23 15.85 +/- 3.57 0.236% * 0.0256% (0.26 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB ILE 29 18.64 +/- 4.37 0.163% * 0.0188% (0.19 1.0 0.02 0.02) = 0.000% HG12 ILE 68 - HB2 LEU 23 17.72 +/- 5.08 0.407% * 0.0066% (0.07 1.0 0.02 0.02) = 0.000% QG2 VAL 80 - HB2 LEU 23 14.62 +/- 4.73 0.498% * 0.0036% (0.04 1.0 0.02 0.02) = 0.000% HB2 ARG+ 84 - HB2 LEU 23 18.78 +/- 3.70 0.131% * 0.0119% (0.12 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB2 LEU 23 20.02 +/- 5.32 0.139% * 0.0053% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 1738 (2.97, 2.66, 40.91 ppm): 10 chemical-shift based assignments, quality = 0.558, support = 0.02, residual support = 0.02: HB2 PHE 21 - HB3 ASP- 36 16.32 +/- 1.93 13.298% * 23.5914% (0.88 0.02 0.02) = 31.457% kept HE2 LYS+ 117 - HB3 ASP- 36 21.83 +/- 8.33 11.353% * 15.5007% (0.58 0.02 0.02) = 17.646% kept HB2 PHE 21 - HB3 ASP- 82 15.87 +/- 5.49 18.022% * 6.5675% (0.25 0.02 0.02) = 11.868% kept HE3 LYS+ 113 - HB3 ASP- 36 25.05 +/- 5.26 7.058% * 16.5325% (0.62 0.02 0.02) = 11.700% kept HA1 GLY 58 - HB3 ASP- 36 21.60 +/- 3.11 5.555% * 13.8816% (0.52 0.02 0.02) = 7.732% kept HE2 LYS+ 117 - HB3 ASP- 82 18.82 +/- 5.33 12.413% * 4.3152% (0.16 0.02 0.02) = 5.371% kept HA1 GLY 58 - HB3 ASP- 82 18.21 +/- 6.29 13.147% * 3.8644% (0.14 0.02 0.02) = 5.094% kept HE3 LYS+ 55 - HB3 ASP- 36 24.44 +/- 4.93 5.315% * 8.7175% (0.33 0.02 0.02) = 4.646% kept HE3 LYS+ 113 - HB3 ASP- 82 21.34 +/- 5.13 5.123% * 4.6024% (0.17 0.02 0.02) = 2.364% kept HE3 LYS+ 55 - HB3 ASP- 82 22.00 +/- 6.06 8.717% * 2.4268% (0.09 0.02 0.02) = 2.121% kept Distance limit 4.90 A violated in 19 structures by 5.66 A, eliminated. Peak unassigned. Peak 1739 (1.85, 1.67, 40.74 ppm): 9 chemical-shift based assignments, quality = 0.751, support = 0.02, residual support = 0.0217: T HB2 LYS+ 66 - HB ILE 100 13.72 +/- 4.50 16.434% * 28.4565% (0.72 10.00 0.02 0.02) = 38.989% kept T HB3 LYS+ 60 - HB ILE 100 13.36 +/- 4.53 14.130% * 31.4493% (0.80 10.00 0.02 0.02) = 37.051% kept T HB3 LYS+ 72 - HB ILE 100 19.67 +/- 4.90 5.863% * 31.1018% (0.79 10.00 0.02 0.02) = 15.204% kept HB2 PRO 104 - HB ILE 100 11.27 +/- 2.15 18.231% * 3.0622% (0.78 1.00 0.02 0.02) = 4.655% kept HB2 PRO 59 - HB ILE 100 13.63 +/- 4.72 14.417% * 1.7964% (0.46 1.00 0.02 0.02) = 2.159% kept HB VAL 94 - HB ILE 100 19.04 +/- 2.28 3.513% * 2.5407% (0.65 1.00 0.02 0.02) = 0.744% kept HG2 PRO 112 - HB ILE 100 15.48 +/- 5.04 13.088% * 0.5477% (0.14 1.00 0.02 0.02) = 0.598% kept HG3 LYS+ 108 - HB ILE 100 16.15 +/- 4.77 11.577% * 0.4896% (0.12 1.00 0.02 0.38) = 0.473% kept HD3 LYS+ 117 - HB ILE 100 22.83 +/- 6.03 2.746% * 0.5557% (0.14 1.00 0.02 0.02) = 0.127% kept Distance limit 4.50 A violated in 17 structures by 3.29 A, eliminated. Peak unassigned. Peak 1740 (1.66, 2.65, 41.00 ppm): 18 chemical-shift based assignments, quality = 0.341, support = 3.18, residual support = 18.6: HB3 LYS+ 81 - HB3 ASP- 82 4.32 +/- 0.62 33.957% * 63.4139% (0.33 3.57 21.39) = 87.121% kept HG3 ARG+ 84 - HB3 ASP- 82 6.83 +/- 1.61 13.429% * 10.9818% (0.35 0.58 0.02) = 5.967% kept HB3 ARG+ 22 - HB3 ASP- 82 18.54 +/- 6.40 8.122% * 15.8325% (0.41 0.72 0.02) = 5.203% kept HB3 LYS+ 66 - HB3 ASP- 82 12.96 +/- 4.97 11.491% * 2.2269% (0.50 0.08 0.02) = 1.035% kept HB3 MET 97 - HB3 ASP- 36 12.91 +/- 3.77 9.293% * 0.8192% (0.77 0.02 0.02) = 0.308% kept HB3 LYS+ 81 - HB3 ASP- 36 18.53 +/- 6.01 3.533% * 0.6110% (0.57 0.02 0.02) = 0.087% HB3 MET 97 - HB3 ASP- 82 16.04 +/- 4.89 4.162% * 0.4769% (0.45 0.02 0.02) = 0.080% HG3 ARG+ 84 - HB3 ASP- 36 16.13 +/- 5.01 1.370% * 0.6487% (0.61 0.02 0.02) = 0.036% HG13 ILE 19 - HB3 ASP- 36 9.90 +/- 2.24 4.151% * 0.1869% (0.18 0.02 0.02) = 0.031% HB3 LYS+ 66 - HB3 ASP- 36 18.69 +/- 4.26 0.670% * 0.9115% (0.86 0.02 0.02) = 0.025% HG13 ILE 19 - HB3 ASP- 82 15.97 +/- 4.48 5.264% * 0.1088% (0.10 0.02 0.02) = 0.023% HB3 ARG+ 22 - HB3 ASP- 36 17.83 +/- 3.18 0.741% * 0.7563% (0.71 0.02 0.02) = 0.023% HB ILE 100 - HB3 ASP- 82 19.91 +/- 5.37 0.845% * 0.5201% (0.49 0.02 0.02) = 0.018% HB3 MET 126 - HB3 ASP- 82 21.32 +/- 5.67 0.837% * 0.4403% (0.41 0.02 0.02) = 0.015% HB ILE 100 - HB3 ASP- 36 21.38 +/- 4.20 0.342% * 0.8934% (0.84 0.02 0.02) = 0.012% HD3 LYS+ 55 - HB3 ASP- 82 21.23 +/- 6.57 1.355% * 0.1529% (0.14 0.02 0.02) = 0.008% HB3 MET 126 - HB3 ASP- 36 30.08 +/- 4.91 0.124% * 0.7563% (0.71 0.02 0.02) = 0.004% HD3 LYS+ 55 - HB3 ASP- 36 23.74 +/- 4.64 0.314% * 0.2626% (0.25 0.02 0.02) = 0.003% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 1742 (9.26, 1.67, 40.65 ppm): 1 chemical-shift based assignment, quality = 0.764, support = 5.36, residual support = 88.1: O HN ILE 100 - HB ILE 100 2.59 +/- 0.45 100.000% *100.0000% (0.76 10.0 5.36 88.06) = 100.000% kept Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 1746 (1.67, 1.67, 40.70 ppm): 1 diagonal assignment: HB ILE 100 - HB ILE 100 (0.89) kept Peak 1747 (1.40, 1.67, 40.67 ppm): 14 chemical-shift based assignments, quality = 0.944, support = 4.49, residual support = 88.0: O HG13 ILE 100 - HB ILE 100 2.64 +/- 0.21 80.384% * 99.3564% (0.94 10.0 4.49 88.06) = 99.983% kept HG LEU 67 - HB ILE 100 15.40 +/- 6.06 8.343% * 0.0991% (0.94 1.0 0.02 0.27) = 0.010% HD3 LYS+ 20 - HB ILE 100 13.22 +/- 2.64 1.367% * 0.0830% (0.79 1.0 0.02 0.02) = 0.001% HD3 LYS+ 44 - HB ILE 100 15.16 +/- 4.78 1.747% * 0.0523% (0.50 1.0 0.02 0.02) = 0.001% QB ALA 37 - HB ILE 100 17.89 +/- 3.49 0.547% * 0.0917% (0.87 1.0 0.02 0.02) = 0.001% QB ALA 93 - HB ILE 100 17.51 +/- 2.39 0.477% * 0.0994% (0.94 1.0 0.02 0.02) = 0.001% HG13 ILE 68 - HB ILE 100 16.74 +/- 5.49 1.134% * 0.0408% (0.39 1.0 0.02 0.02) = 0.001% HG3 LYS+ 55 - HB ILE 100 14.97 +/- 5.19 1.624% * 0.0221% (0.21 1.0 0.02 0.02) = 0.000% QG2 THR 39 - HB ILE 100 15.10 +/- 3.30 1.121% * 0.0248% (0.24 1.0 0.02 0.02) = 0.000% QG2 THR 38 - HB ILE 100 14.87 +/- 2.84 0.717% * 0.0339% (0.32 1.0 0.02 0.02) = 0.000% HD3 LYS+ 113 - HB ILE 100 19.37 +/- 7.03 0.914% * 0.0248% (0.24 1.0 0.02 0.02) = 0.000% QB ALA 91 - HB ILE 100 18.75 +/- 2.78 0.381% * 0.0408% (0.39 1.0 0.02 0.02) = 0.000% HG3 LYS+ 113 - HB ILE 100 18.49 +/- 6.62 0.834% * 0.0174% (0.17 1.0 0.02 0.02) = 0.000% HG2 LYS+ 78 - HB ILE 100 20.33 +/- 5.16 0.409% * 0.0134% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 1748 (1.22, 1.66, 40.74 ppm): 2 chemical-shift based assignments, quality = 0.833, support = 4.23, residual support = 87.8: O HG12 ILE 100 - HB ILE 100 2.56 +/- 0.30 87.861% * 98.1373% (0.83 10.0 4.24 88.06) = 99.738% kept HB2 LEU 67 - HB ILE 100 14.84 +/- 5.81 12.139% * 1.8627% (0.64 1.0 0.50 0.27) = 0.262% kept Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 1749 (0.86, 1.67, 40.67 ppm): 7 chemical-shift based assignments, quality = 0.822, support = 4.86, residual support = 88.1: O T QG2 ILE 100 - HB ILE 100 2.10 +/- 0.02 95.444% * 99.6876% (0.82 10.0 10.00 4.86 88.06) = 99.998% kept QD1 ILE 29 - HB ILE 100 9.28 +/- 2.28 3.434% * 0.0256% (0.21 1.0 1.00 0.02 0.02) = 0.001% QD1 LEU 90 - HB ILE 100 17.97 +/- 3.60 0.260% * 0.1031% (0.85 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 125 - HB ILE 100 20.25 +/- 5.00 0.434% * 0.0320% (0.26 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 13 - HB ILE 100 20.39 +/- 3.22 0.143% * 0.0789% (0.65 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 117 - HB ILE 100 21.85 +/- 5.53 0.149% * 0.0472% (0.39 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 13 - HB ILE 100 20.95 +/- 3.60 0.137% * 0.0256% (0.21 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 1750 (4.60, 3.10, 40.11 ppm): 3 chemical-shift based assignments, quality = 0.752, support = 2.31, residual support = 23.3: O HA ASP- 25 - HB3 ASP- 25 2.79 +/- 0.22 98.660% * 99.9154% (0.75 10.0 2.31 23.33) = 99.999% kept HA LYS+ 72 - HB3 ASP- 25 21.95 +/- 6.04 0.513% * 0.0648% (0.49 1.0 0.02 0.02) = 0.000% HA LYS+ 78 - HB3 ASP- 25 21.09 +/- 7.51 0.827% * 0.0198% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 1751 (4.60, 2.62, 40.12 ppm): 3 chemical-shift based assignments, quality = 0.802, support = 2.31, residual support = 23.3: O HA ASP- 25 - HB2 ASP- 25 2.85 +/- 0.19 98.442% * 99.9278% (0.80 10.0 2.31 23.33) = 99.999% kept HA LYS+ 72 - HB2 ASP- 25 21.84 +/- 6.04 0.614% * 0.0567% (0.46 1.0 0.02 0.02) = 0.000% HA LYS+ 78 - HB2 ASP- 25 20.88 +/- 7.51 0.944% * 0.0155% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 1753 (2.63, 3.10, 40.14 ppm): 7 chemical-shift based assignments, quality = 0.762, support = 2.0, residual support = 23.3: O T HB2 ASP- 25 - HB3 ASP- 25 1.75 +/- 0.00 98.375% * 98.6762% (0.76 10.0 10.00 2.00 23.33) = 99.989% kept T HA1 GLY 58 - HB3 ASP- 25 10.86 +/- 3.35 0.914% * 1.0998% (0.85 1.0 10.00 0.02 0.02) = 0.010% HE2 LYS+ 20 - HB3 ASP- 25 12.68 +/- 1.98 0.399% * 0.0799% (0.62 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 82 - HB3 ASP- 25 21.65 +/- 7.20 0.121% * 0.0452% (0.35 1.0 1.00 0.02 0.02) = 0.000% HB2 PHE 34 - HB3 ASP- 25 20.51 +/- 2.33 0.076% * 0.0375% (0.29 1.0 1.00 0.02 0.02) = 0.000% HG2 MET 118 - HB3 ASP- 25 24.31 +/- 6.57 0.078% * 0.0274% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 36 - HB3 ASP- 25 25.38 +/- 2.53 0.037% * 0.0340% (0.26 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 1754 (3.11, 3.11, 39.97 ppm): 1 diagonal assignment: HB3 ASP- 25 - HB3 ASP- 25 (0.33) kept Peak 1755 (3.11, 2.62, 40.08 ppm): 6 chemical-shift based assignments, quality = 0.687, support = 2.0, residual support = 23.3: O T HB3 ASP- 25 - HB2 ASP- 25 1.75 +/- 0.00 97.059% * 99.5326% (0.69 10.0 10.00 2.00 23.33) = 99.996% kept T HA1 GLY 58 - HB2 ASP- 25 10.61 +/- 3.49 1.072% * 0.2910% (0.20 1.0 10.00 0.02 0.02) = 0.003% HE3 LYS+ 108 - HB2 ASP- 25 20.97 +/- 8.50 1.234% * 0.0413% (0.28 1.0 1.00 0.02 0.02) = 0.001% HA VAL 47 - HB2 ASP- 25 13.51 +/- 3.63 0.384% * 0.0489% (0.34 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 72 - HB2 ASP- 25 23.45 +/- 6.40 0.177% * 0.0450% (0.31 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 117 - HB2 ASP- 25 25.20 +/- 6.95 0.073% * 0.0413% (0.28 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 1756 (2.99, 2.98, 39.88 ppm): 1 diagonal assignment: HB2 PHE 21 - HB2 PHE 21 (0.29) kept Peak 1757 (2.76, 2.98, 39.80 ppm): 3 chemical-shift based assignments, quality = 0.468, support = 1.6, residual support = 6.24: T HA1 GLY 58 - HB2 PHE 21 9.07 +/- 2.36 24.259% * 85.6369% (0.57 10.00 0.84 0.56) = 66.970% kept HE3 LYS+ 20 - HB2 PHE 21 4.28 +/- 0.94 71.769% * 14.2719% (0.26 1.00 3.13 17.77) = 33.018% kept HB2 ASN 119 - HB2 PHE 21 16.82 +/- 4.26 3.972% * 0.0912% (0.26 1.00 0.02 0.02) = 0.012% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 1758 (0.95, 2.97, 39.90 ppm): 11 chemical-shift based assignments, quality = 0.317, support = 5.09, residual support = 41.0: QG2 ILE 29 - HB2 PHE 21 2.75 +/- 1.20 48.232% * 66.3076% (0.33 5.71 48.72) = 77.974% kept QG2 VAL 99 - HB2 PHE 21 5.01 +/- 2.58 29.129% * 29.3024% (0.28 3.02 14.61) = 20.811% kept QD1 LEU 17 - HB2 PHE 21 9.03 +/- 3.31 14.544% * 3.3641% (0.20 0.48 0.02) = 1.193% kept QG2 VAL 62 - HB2 PHE 21 10.01 +/- 1.57 1.215% * 0.2201% (0.31 0.02 0.02) = 0.007% QG2 VAL 105 - HB2 PHE 21 14.80 +/- 3.71 1.248% * 0.1317% (0.19 0.02 0.02) = 0.004% QG2 VAL 80 - HB2 PHE 21 11.81 +/- 4.06 2.806% * 0.0407% (0.06 0.02 0.02) = 0.003% QG2 VAL 73 - HB2 PHE 21 13.67 +/- 2.30 0.486% * 0.2306% (0.33 0.02 0.02) = 0.003% QG1 VAL 105 - HB2 PHE 21 15.53 +/- 3.52 0.709% * 0.1505% (0.21 0.02 0.02) = 0.003% HB2 ARG+ 84 - HB2 PHE 21 14.88 +/- 3.34 0.602% * 0.1224% (0.17 0.02 0.02) = 0.002% HG12 ILE 68 - HB2 PHE 21 15.62 +/- 4.09 0.739% * 0.0718% (0.10 0.02 0.10) = 0.001% HG3 LYS+ 110 - HB2 PHE 21 18.56 +/- 3.86 0.290% * 0.0580% (0.08 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 1759 (0.95, 2.74, 39.91 ppm): 10 chemical-shift based assignments, quality = 0.237, support = 3.81, residual support = 34.0: QG2 ILE 29 - HB3 PHE 21 3.54 +/- 1.25 40.135% * 55.4444% (0.24 4.29 48.72) = 57.055% kept QG2 VAL 99 - HB3 PHE 21 4.69 +/- 3.17 39.544% * 41.7266% (0.24 3.23 14.61) = 42.306% kept QD1 LEU 17 - HB3 PHE 21 9.15 +/- 3.18 12.504% * 1.9037% (0.11 0.31 0.02) = 0.610% kept QG2 VAL 62 - HB3 PHE 21 10.18 +/- 1.58 1.569% * 0.2284% (0.21 0.02 0.02) = 0.009% QG2 VAL 105 - HB3 PHE 21 14.97 +/- 4.08 2.412% * 0.1124% (0.10 0.02 0.02) = 0.007% QG2 VAL 73 - HB3 PHE 21 13.93 +/- 2.15 0.732% * 0.2524% (0.23 0.02 0.02) = 0.005% QG1 VAL 105 - HB3 PHE 21 15.69 +/- 3.78 1.125% * 0.1331% (0.12 0.02 0.02) = 0.004% HB2 ARG+ 84 - HB3 PHE 21 15.25 +/- 3.62 0.638% * 0.1026% (0.09 0.02 0.02) = 0.002% HG12 ILE 68 - HB3 PHE 21 15.86 +/- 3.99 1.084% * 0.0541% (0.05 0.02 0.10) = 0.002% HG3 LYS+ 110 - HB3 PHE 21 18.73 +/- 3.79 0.258% * 0.0422% (0.04 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 1760 (2.99, 2.76, 39.84 ppm): 5 chemical-shift based assignments, quality = 0.0399, support = 3.54, residual support = 47.3: O HB2 PHE 21 - HB3 PHE 21 1.75 +/- 0.00 94.952% * 95.1227% (0.04 10.0 3.54 47.39) = 99.796% kept HA1 GLY 58 - HB3 PHE 21 9.27 +/- 2.51 4.131% * 4.4354% (0.03 1.0 1.13 0.56) = 0.202% kept HE3 LYS+ 55 - HB3 PHE 21 14.21 +/- 3.68 0.629% * 0.1565% (0.07 1.0 0.02 0.02) = 0.001% HE2 LYS+ 117 - HB3 PHE 21 20.20 +/- 6.53 0.178% * 0.1448% (0.06 1.0 0.02 0.02) = 0.000% HE3 LYS+ 113 - HB3 PHE 21 19.22 +/- 3.91 0.110% * 0.1407% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 1762 (3.15, 3.15, 39.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1763 (3.15, 2.89, 39.20 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1764 (2.91, 3.15, 39.27 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1765 (8.23, 4.37, 39.27 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1766 (8.24, 1.74, 38.80 ppm): 10 chemical-shift based assignments, quality = 0.676, support = 6.42, residual support = 54.4: HN SER 49 - HB ILE 48 3.13 +/- 0.58 68.610% * 97.3208% (0.68 6.43 54.49) = 99.837% kept HN GLY 58 - HB ILE 48 8.12 +/- 2.23 16.884% * 0.3679% (0.82 0.02 0.02) = 0.093% HN ASP- 115 - HB ILE 48 17.12 +/- 6.90 6.774% * 0.3366% (0.75 0.02 0.02) = 0.034% HN LEU 67 - HB ILE 48 12.19 +/- 2.74 2.547% * 0.4066% (0.91 0.02 0.02) = 0.015% HN THR 106 - HB ILE 48 17.30 +/- 4.63 1.837% * 0.3679% (0.82 0.02 0.02) = 0.010% HN LYS+ 81 - HB ILE 48 17.61 +/- 4.92 0.801% * 0.4066% (0.91 0.02 0.02) = 0.005% HN GLN 16 - HB ILE 48 19.29 +/- 4.03 0.605% * 0.1975% (0.44 0.02 0.02) = 0.002% HN GLU- 12 - HB ILE 48 23.37 +/- 4.55 0.259% * 0.4318% (0.97 0.02 0.02) = 0.002% HN VAL 105 - HB ILE 48 15.95 +/- 4.02 1.251% * 0.0771% (0.17 0.02 0.02) = 0.001% HN VAL 94 - HB ILE 48 18.60 +/- 2.91 0.431% * 0.0872% (0.20 0.02 0.02) = 0.001% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 1767 (8.20, 2.80, 38.93 ppm): 21 chemical-shift based assignments, quality = 0.488, support = 1.88, residual support = 8.99: O HN ASN 119 - HB2 ASN 119 3.35 +/- 0.40 32.819% * 52.8636% (0.55 10.0 1.66 8.99) = 56.080% kept O HN ASN 119 - HB3 ASN 119 3.53 +/- 0.56 29.242% * 46.4097% (0.40 10.0 2.17 8.99) = 43.868% kept HN LYS+ 117 - HB2 ASN 119 7.49 +/- 1.63 5.493% * 0.0760% (0.66 1.0 0.02 0.02) = 0.013% HN LYS+ 117 - HB3 ASN 119 7.51 +/- 1.54 5.442% * 0.0554% (0.48 1.0 0.02 0.02) = 0.010% HN VAL 94 - HB3 ASN 119 16.65 +/- 8.16 7.841% * 0.0249% (0.22 1.0 0.02 0.02) = 0.006% HN VAL 94 - HB2 ASN 119 16.41 +/- 8.09 3.958% * 0.0341% (0.30 1.0 0.02 0.02) = 0.004% HN GLU- 45 - HB2 ASN 119 16.51 +/- 5.75 1.446% * 0.0553% (0.48 1.0 0.02 0.02) = 0.003% HN ALA 11 - HB2 ASN 119 18.75 +/- 9.22 1.493% * 0.0493% (0.43 1.0 0.02 0.02) = 0.002% HN GLU- 45 - HB3 ASN 119 16.45 +/- 5.85 1.817% * 0.0403% (0.35 1.0 0.02 0.02) = 0.002% HN ALA 33 - HB2 ASN 119 16.45 +/- 6.32 0.990% * 0.0720% (0.63 1.0 0.02 0.02) = 0.002% HN ALA 33 - HB3 ASN 119 16.71 +/- 6.25 0.945% * 0.0526% (0.46 1.0 0.02 0.02) = 0.002% HN ALA 33 - HB3 ASN 89 14.90 +/- 5.66 1.392% * 0.0310% (0.27 1.0 0.02 0.02) = 0.001% HN ALA 11 - HB3 ASN 119 19.21 +/- 8.78 1.005% * 0.0359% (0.31 1.0 0.02 0.02) = 0.001% HN ASN 119 - HB3 ASN 89 18.41 +/- 6.12 1.113% * 0.0274% (0.24 1.0 0.02 0.02) = 0.001% HN VAL 94 - HB3 ASN 89 11.44 +/- 2.42 2.068% * 0.0147% (0.13 1.0 0.02 0.02) = 0.001% HN LYS+ 117 - HB3 ASN 89 20.06 +/- 6.95 0.710% * 0.0327% (0.28 1.0 0.02 0.02) = 0.001% HN ALA 11 - HB3 ASN 89 16.18 +/- 6.44 1.040% * 0.0212% (0.18 1.0 0.02 0.02) = 0.001% HN VAL 105 - HB2 ASN 119 21.75 +/- 4.76 0.324% * 0.0371% (0.32 1.0 0.02 0.02) = 0.000% HN GLU- 45 - HB3 ASN 89 18.10 +/- 4.90 0.459% * 0.0238% (0.21 1.0 0.02 0.02) = 0.000% HN VAL 105 - HB3 ASN 119 21.70 +/- 4.74 0.254% * 0.0270% (0.24 1.0 0.02 0.02) = 0.000% HN VAL 105 - HB3 ASN 89 26.43 +/- 6.28 0.150% * 0.0159% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 1768 (7.64, 2.80, 38.93 ppm): 12 chemical-shift based assignments, quality = 0.292, support = 1.0, residual support = 5.28: O HD21 ASN 89 - HB3 ASN 89 2.57 +/- 0.41 78.938% * 98.4137% (0.29 10.0 1.00 5.28) = 99.966% kept HD21 ASN 57 - HB3 ASN 119 20.40 +/- 7.86 4.338% * 0.1784% (0.26 1.0 0.02 0.02) = 0.010% HD21 ASN 57 - HB2 ASN 119 20.49 +/- 8.09 3.657% * 0.1981% (0.29 1.0 0.02 0.02) = 0.009% HN TYR 83 - HB3 ASN 89 13.15 +/- 3.82 8.229% * 0.0390% (0.06 1.0 0.02 0.02) = 0.004% HD21 ASN 89 - HB3 ASN 119 19.31 +/- 5.81 0.795% * 0.3657% (0.54 1.0 0.02 0.02) = 0.004% HD21 ASN 89 - HB2 ASN 119 19.18 +/- 5.84 0.672% * 0.4062% (0.60 1.0 0.02 0.02) = 0.004% HN TYR 83 - HB2 ASN 119 13.01 +/- 3.76 1.191% * 0.0806% (0.12 1.0 0.02 0.02) = 0.001% HN TYR 83 - HB3 ASN 119 13.14 +/- 3.54 1.188% * 0.0725% (0.11 1.0 0.02 0.02) = 0.001% HD21 ASN 57 - HB3 ASN 89 24.91 +/- 5.36 0.259% * 0.0960% (0.14 1.0 0.02 0.02) = 0.000% HN ASP- 25 - HB2 ASN 119 21.54 +/- 5.76 0.288% * 0.0628% (0.09 1.0 0.02 0.02) = 0.000% HN ASP- 25 - HB3 ASN 119 21.80 +/- 5.53 0.298% * 0.0565% (0.08 1.0 0.02 0.02) = 0.000% HN ASP- 25 - HB3 ASN 89 24.52 +/- 4.39 0.146% * 0.0304% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 1769 (7.07, 2.33, 39.09 ppm): 2 chemical-shift based assignments, quality = 0.304, support = 3.69, residual support = 70.3: O T QD TYR 83 - HB2 TYR 83 2.60 +/- 0.18 97.687% * 99.9745% (0.30 10.0 10.00 3.69 70.31) = 99.999% kept QE PHE 21 - HB2 TYR 83 11.29 +/- 2.74 2.313% * 0.0255% (0.08 1.0 1.00 0.02 0.02) = 0.001% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 1770 (6.89, 2.79, 38.95 ppm): 9 chemical-shift based assignments, quality = 0.577, support = 1.59, residual support = 8.97: O HD21 ASN 119 - HB2 ASN 119 3.40 +/- 0.57 40.234% * 63.4224% (0.70 10.0 1.38 8.99) = 71.607% kept O HD21 ASN 119 - HB3 ASN 119 3.81 +/- 0.33 28.064% * 35.7459% (0.27 10.0 2.13 8.99) = 28.151% kept HD22 ASN 15 - HB2 ASN 119 16.76 +/- 9.59 13.349% * 0.5803% (0.75 1.0 0.12 0.31) = 0.217% kept QD PHE 21 - HB2 ASN 119 14.18 +/- 3.78 3.640% * 0.1063% (0.81 1.0 0.02 0.02) = 0.011% HD22 ASN 15 - HB3 ASN 119 16.86 +/- 9.57 6.077% * 0.0384% (0.29 1.0 0.02 0.31) = 0.007% QD PHE 21 - HB3 ASN 119 14.32 +/- 3.66 2.292% * 0.0413% (0.31 1.0 0.02 0.02) = 0.003% QD PHE 21 - HB3 ASN 89 14.74 +/- 4.19 3.463% * 0.0234% (0.18 1.0 0.02 0.02) = 0.002% HD21 ASN 119 - HB3 ASN 89 18.73 +/- 6.01 1.707% * 0.0203% (0.15 1.0 0.02 0.02) = 0.001% HD22 ASN 15 - HB3 ASN 89 15.96 +/- 5.87 1.173% * 0.0218% (0.16 1.0 0.02 0.02) = 0.001% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 1771 (4.72, 2.80, 38.92 ppm): 18 chemical-shift based assignments, quality = 0.375, support = 0.999, residual support = 1.89: HA THR 39 - HB2 ASN 119 15.63 +/- 6.83 8.696% * 42.8986% (0.59 0.95 0.72) = 40.129% kept HA GLN 16 - HB2 ASN 119 14.66 +/- 9.39 13.523% * 19.5084% (0.24 1.06 3.53) = 28.378% kept HA THR 39 - HB3 ASN 119 15.57 +/- 7.09 7.409% * 19.4953% (0.29 0.90 0.72) = 15.537% kept HA GLN 16 - HB3 ASN 119 14.88 +/- 9.28 10.998% * 11.5122% (0.12 1.31 3.53) = 13.620% kept HA2 GLY 30 - HB2 ASN 119 16.08 +/- 5.76 3.380% * 0.9919% (0.65 0.02 0.02) = 0.361% kept HA THR 39 - HB3 ASN 89 14.20 +/- 5.25 9.268% * 0.2916% (0.19 0.02 0.02) = 0.291% kept HA LYS+ 20 - HB3 ASN 89 15.59 +/- 4.20 6.987% * 0.3807% (0.25 0.02 0.02) = 0.286% kept HA LYS+ 20 - HB2 ASN 119 16.16 +/- 4.30 1.859% * 1.1849% (0.78 0.02 0.02) = 0.237% kept HA2 GLY 30 - HB3 ASN 89 16.85 +/- 5.37 6.685% * 0.3187% (0.21 0.02 0.02) = 0.229% kept HA THR 61 - HB2 ASN 119 17.46 +/- 6.38 2.347% * 0.7203% (0.47 0.02 0.02) = 0.182% kept HA THR 61 - HB3 ASN 89 22.59 +/- 5.82 5.999% * 0.2315% (0.15 0.02 0.02) = 0.149% kept HA GLN 16 - HB3 ASN 89 13.86 +/- 5.51 11.671% * 0.1178% (0.08 0.02 0.02) = 0.148% kept HA2 GLY 30 - HB3 ASN 119 16.24 +/- 5.64 2.643% * 0.4756% (0.31 0.02 0.02) = 0.135% kept HA LYS+ 20 - HB3 ASN 119 16.37 +/- 4.28 1.649% * 0.5682% (0.37 0.02 0.02) = 0.101% kept HA THR 61 - HB3 ASN 119 17.36 +/- 6.27 2.043% * 0.3454% (0.23 0.02 0.02) = 0.076% HA VAL 99 - HB2 ASN 119 18.85 +/- 3.80 1.086% * 0.5324% (0.35 0.02 0.02) = 0.062% HA VAL 99 - HB3 ASN 89 19.61 +/- 4.27 2.677% * 0.1711% (0.11 0.02 0.02) = 0.049% HA VAL 99 - HB3 ASN 119 18.86 +/- 3.92 1.080% * 0.2553% (0.17 0.02 0.02) = 0.030% Distance limit 3.60 A violated in 9 structures by 1.68 A, kept. Peak 1772 (3.35, 3.35, 39.08 ppm): 1 diagonal assignment: HB3 TYR 83 - HB3 TYR 83 (0.40) kept Peak 1773 (3.35, 2.33, 39.07 ppm): 1 chemical-shift based assignment, quality = 0.396, support = 3.0, residual support = 70.3: O T HB3 TYR 83 - HB2 TYR 83 1.75 +/- 0.00 100.000% *100.0000% (0.40 10.0 10.00 3.00 70.31) = 100.000% kept Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 1779 (2.81, 2.75, 39.03 ppm): 1 diagonal assignment: HB2 ASN 119 - HB2 ASN 119 (0.08) kept Peak 1781 (2.79, 2.82, 39.01 ppm): 2 diagonal assignments: HB2 ASN 119 - HB2 ASN 119 (0.21) kept HB3 ASN 89 - HB3 ASN 89 (0.06) kept Peak 1786 (2.33, 3.35, 39.10 ppm): 6 chemical-shift based assignments, quality = 0.455, support = 3.0, residual support = 70.3: O T HB2 TYR 83 - HB3 TYR 83 1.75 +/- 0.00 97.925% * 99.6851% (0.45 10.0 10.00 3.00 70.31) = 99.999% kept HG2 PRO 112 - HB3 TYR 83 13.01 +/- 4.13 0.711% * 0.0870% (0.40 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 35 - HB3 TYR 83 16.69 +/- 4.30 0.376% * 0.1000% (0.46 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 86 - HB3 TYR 83 10.58 +/- 1.06 0.491% * 0.0495% (0.23 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HB3 TYR 83 16.38 +/- 5.41 0.317% * 0.0606% (0.28 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 50 - HB3 TYR 83 18.00 +/- 4.35 0.181% * 0.0178% (0.08 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 1787 (2.33, 2.33, 39.10 ppm): 1 diagonal assignment: HB2 TYR 83 - HB2 TYR 83 (0.47) kept Peak 1788 (1.91, 1.90, 38.95 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1790 (0.39, 1.74, 38.81 ppm): 2 chemical-shift based assignments, quality = 0.969, support = 6.07, residual support = 179.6: O T QD1 ILE 48 - HB ILE 48 2.41 +/- 0.36 56.631% * 50.0000% (0.97 10.0 10.00 6.12 179.57) = 56.631% kept O HG12 ILE 48 - HB ILE 48 2.64 +/- 0.25 43.369% * 50.0000% (0.97 10.0 1.00 5.99 179.57) = 43.369% kept Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 1791 (7.31, 1.74, 38.80 ppm): 7 chemical-shift based assignments, quality = 0.669, support = 6.46, residual support = 173.6: O HN ILE 48 - HB ILE 48 2.92 +/- 0.59 75.584% * 77.9836% (0.66 10.0 6.54 179.57) = 95.950% kept HN VAL 47 - HB ILE 48 5.50 +/- 0.69 11.625% * 21.0709% (0.77 1.0 4.64 31.47) = 3.987% kept HZ2 TRP 51 - HB ILE 48 10.03 +/- 2.02 4.927% * 0.7051% (0.27 1.0 0.45 0.02) = 0.057% QD PHE 34 - HB ILE 48 12.11 +/- 2.28 1.657% * 0.0824% (0.70 1.0 0.02 0.02) = 0.002% QE PHE 34 - HB ILE 48 11.05 +/- 2.71 2.969% * 0.0316% (0.27 1.0 0.02 0.02) = 0.002% HZ PHE 34 - HB ILE 48 12.29 +/- 3.55 2.584% * 0.0316% (0.27 1.0 0.02 0.02) = 0.001% HN ARG+ 84 - HB ILE 48 17.28 +/- 3.33 0.654% * 0.0948% (0.81 1.0 0.02 0.02) = 0.001% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 1792 (2.99, 2.98, 38.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1795 (1.80, 1.80, 38.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1798 (1.47, 1.80, 38.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1799 (0.82, 1.80, 38.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1800 (0.73, 1.74, 38.76 ppm): 7 chemical-shift based assignments, quality = 0.697, support = 7.01, residual support = 179.3: O QG2 ILE 48 - HB ILE 48 2.11 +/- 0.02 83.339% * 98.4131% (0.70 10.0 7.02 179.57) = 99.868% kept QG2 ILE 101 - HB ILE 48 9.11 +/- 3.17 9.474% * 1.0597% (0.62 1.0 0.24 0.10) = 0.122% kept QG1 VAL 40 - HB ILE 48 9.94 +/- 2.85 3.571% * 0.1316% (0.93 1.0 0.02 0.02) = 0.006% HG3 LYS+ 66 - HB ILE 48 11.10 +/- 3.18 2.027% * 0.0882% (0.62 1.0 0.02 0.02) = 0.002% QD1 ILE 68 - HB ILE 48 12.66 +/- 2.24 0.576% * 0.1290% (0.91 1.0 0.02 0.02) = 0.001% QG2 THR 96 - HB ILE 48 13.49 +/- 3.10 0.701% * 0.0561% (0.40 1.0 0.02 0.02) = 0.000% HG LEU 74 - HB ILE 48 15.22 +/- 2.48 0.312% * 0.1223% (0.87 1.0 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 1801 (7.42, 2.06, 37.59 ppm): 4 chemical-shift based assignments, quality = 0.117, support = 3.52, residual support = 19.4: HN GLU- 64 - HG3 GLU- 64 2.96 +/- 0.67 44.414% * 43.1562% (0.12 3.98 23.41) = 66.560% kept HN THR 61 - HG3 GLU- 64 6.59 +/- 2.61 12.911% * 32.4914% (0.22 1.61 2.51) = 14.567% kept HN GLU- 64 - HG2 GLU- 64 3.54 +/- 0.79 30.910% * 13.4226% (0.04 3.89 23.41) = 14.407% kept HN THR 61 - HG2 GLU- 64 7.32 +/- 2.63 11.766% * 10.9297% (0.07 1.70 2.51) = 4.466% kept Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 1802 (4.27, 2.28, 37.56 ppm): 42 chemical-shift based assignments, quality = 0.149, support = 2.72, residual support = 23.1: O HA GLU- 64 - HG2 GLU- 64 3.38 +/- 0.63 20.368% * 64.3693% (0.18 10.0 2.78 23.41) = 66.854% kept O HA GLU- 64 - HG3 GLU- 64 3.19 +/- 0.45 22.335% * 27.4047% (0.08 10.0 2.68 23.41) = 31.211% kept HA VAL 65 - HG2 GLU- 64 5.71 +/- 0.97 5.662% * 4.6572% (0.22 1.0 1.21 8.35) = 1.344% kept HA VAL 65 - HG3 GLU- 64 5.94 +/- 0.84 4.291% * 1.3000% (0.09 1.0 0.79 8.35) = 0.284% kept HD3 PRO 59 - HG2 GLU- 64 10.29 +/- 4.01 6.402% * 0.3163% (0.22 1.0 0.08 0.02) = 0.103% kept HB3 SER 49 - HG2 GLU- 64 10.89 +/- 4.00 5.298% * 0.3682% (0.04 1.0 0.52 0.93) = 0.099% HD3 PRO 59 - HG3 GLU- 64 9.81 +/- 3.63 4.413% * 0.2034% (0.09 1.0 0.12 0.02) = 0.046% HB3 SER 49 - HG3 GLU- 64 10.45 +/- 3.33 1.912% * 0.1749% (0.02 1.0 0.58 0.93) = 0.017% HA GLU- 75 - HG2 GLU- 64 14.13 +/- 4.46 1.197% * 0.0617% (0.17 1.0 0.02 0.02) = 0.004% HA PRO 52 - HG2 GLU- 64 13.49 +/- 3.85 0.938% * 0.0769% (0.22 1.0 0.02 0.02) = 0.004% HA PRO 59 - HG2 GLU- 64 10.33 +/- 3.34 4.709% * 0.0153% (0.04 1.0 0.02 0.02) = 0.004% HA ASN 76 - HG2 GLU- 64 15.20 +/- 4.78 1.537% * 0.0346% (0.10 1.0 0.02 0.02) = 0.003% HA VAL 122 - HG2 GLU- 64 14.74 +/- 5.17 0.671% * 0.0691% (0.20 1.0 0.02 0.02) = 0.002% HA SER 85 - HG2 GLU- 64 17.45 +/- 5.71 0.547% * 0.0769% (0.22 1.0 0.02 0.02) = 0.002% HA PRO 59 - HG3 GLU- 64 9.79 +/- 3.09 6.473% * 0.0065% (0.02 1.0 0.02 0.02) = 0.002% HA ARG+ 84 - HG2 GLU- 64 16.59 +/- 5.19 0.523% * 0.0769% (0.22 1.0 0.02 0.02) = 0.002% HA GLU- 56 - HG2 GLU- 64 13.90 +/- 4.14 0.982% * 0.0405% (0.11 1.0 0.02 0.02) = 0.002% HA ARG+ 84 - HG3 GLU- 64 16.39 +/- 5.15 0.927% * 0.0327% (0.09 1.0 0.02 0.02) = 0.002% HA GLU- 56 - HG3 GLU- 64 13.31 +/- 3.90 1.695% * 0.0173% (0.05 1.0 0.02 0.02) = 0.001% HB3 CYS 121 - HG2 GLU- 64 14.66 +/- 4.21 0.513% * 0.0499% (0.14 1.0 0.02 0.02) = 0.001% HA PRO 52 - HG3 GLU- 64 12.86 +/- 3.59 0.741% * 0.0327% (0.09 1.0 0.02 0.02) = 0.001% HA GLU- 75 - HG3 GLU- 64 14.22 +/- 4.27 0.874% * 0.0263% (0.07 1.0 0.02 0.02) = 0.001% HA CYS 121 - HG2 GLU- 64 13.97 +/- 4.16 0.572% * 0.0375% (0.11 1.0 0.02 0.02) = 0.001% HA LEU 90 - HG2 GLU- 64 20.15 +/- 6.50 0.277% * 0.0644% (0.18 1.0 0.02 0.02) = 0.001% HA THR 106 - HG2 GLU- 64 16.49 +/- 6.26 0.436% * 0.0405% (0.11 1.0 0.02 0.02) = 0.001% HA VAL 122 - HG3 GLU- 64 14.94 +/- 4.94 0.543% * 0.0294% (0.08 1.0 0.02 0.02) = 0.001% HA SER 85 - HG3 GLU- 64 17.33 +/- 5.73 0.448% * 0.0327% (0.09 1.0 0.02 0.02) = 0.001% HA ASN 76 - HG3 GLU- 64 15.27 +/- 4.70 0.954% * 0.0147% (0.04 1.0 0.02 0.02) = 0.001% HA VAL 94 - HG2 GLU- 64 19.98 +/- 4.55 0.149% * 0.0764% (0.22 1.0 0.02 0.02) = 0.001% HA ASN 119 - HG2 GLU- 64 16.40 +/- 4.78 0.267% * 0.0375% (0.11 1.0 0.02 0.02) = 0.001% HB3 CYS 121 - HG3 GLU- 64 14.99 +/- 3.97 0.439% * 0.0212% (0.06 1.0 0.02 0.02) = 0.000% HA GLU- 107 - HG2 GLU- 64 17.57 +/- 5.35 0.239% * 0.0375% (0.11 1.0 0.02 0.02) = 0.000% HA CYS 121 - HG3 GLU- 64 14.24 +/- 3.93 0.497% * 0.0160% (0.05 1.0 0.02 0.02) = 0.000% HA ASP- 36 - HG2 GLU- 64 20.10 +/- 4.85 0.352% * 0.0214% (0.06 1.0 0.02 0.02) = 0.000% HA THR 106 - HG3 GLU- 64 16.27 +/- 5.93 0.375% * 0.0173% (0.05 1.0 0.02 0.02) = 0.000% HA LEU 90 - HG3 GLU- 64 20.14 +/- 6.34 0.219% * 0.0274% (0.08 1.0 0.02 0.02) = 0.000% HA VAL 94 - HG3 GLU- 64 19.94 +/- 4.10 0.135% * 0.0325% (0.09 1.0 0.02 0.02) = 0.000% HA ASN 119 - HG3 GLU- 64 16.54 +/- 4.90 0.268% * 0.0160% (0.05 1.0 0.02 0.02) = 0.000% HA ASP- 36 - HG3 GLU- 64 20.03 +/- 4.79 0.463% * 0.0091% (0.03 1.0 0.02 0.02) = 0.000% HA GLU- 107 - HG3 GLU- 64 17.44 +/- 5.10 0.258% * 0.0160% (0.05 1.0 0.02 0.02) = 0.000% HA ALA 11 - HG2 GLU- 64 25.87 +/- 5.15 0.051% * 0.0289% (0.08 1.0 0.02 0.02) = 0.000% HA ALA 11 - HG3 GLU- 64 25.90 +/- 4.90 0.049% * 0.0123% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 1803 (4.27, 2.06, 37.52 ppm): 24 chemical-shift based assignments, quality = 0.182, support = 2.66, residual support = 23.2: O HA GLU- 64 - HG3 GLU- 64 3.19 +/- 0.45 43.229% * 94.0087% (0.18 10.0 2.68 23.41) = 98.902% kept HA VAL 65 - HG3 GLU- 64 5.94 +/- 0.84 9.288% * 3.7332% (0.18 1.0 0.79 8.35) = 0.844% kept HD3 PRO 59 - HG3 GLU- 64 9.81 +/- 3.63 9.387% * 0.5588% (0.17 1.0 0.12 0.02) = 0.128% kept HB3 SER 49 - HG3 GLU- 64 10.45 +/- 3.33 5.986% * 0.5932% (0.04 1.0 0.58 0.93) = 0.086% HA PRO 59 - HG3 GLU- 64 9.79 +/- 3.09 11.663% * 0.0332% (0.06 1.0 0.02 0.02) = 0.009% HA PRO 52 - HG3 GLU- 64 12.86 +/- 3.59 2.127% * 0.0899% (0.17 1.0 0.02 0.02) = 0.005% HA GLU- 56 - HG3 GLU- 64 13.31 +/- 3.90 2.678% * 0.0707% (0.14 1.0 0.02 0.02) = 0.005% HA GLU- 75 - HG3 GLU- 64 14.22 +/- 4.27 1.834% * 0.0921% (0.18 1.0 0.02 0.02) = 0.004% HA ARG+ 84 - HG3 GLU- 64 16.39 +/- 5.15 1.517% * 0.0899% (0.17 1.0 0.02 0.02) = 0.003% HA ASN 76 - HG3 GLU- 64 15.27 +/- 4.70 1.862% * 0.0630% (0.12 1.0 0.02 0.02) = 0.003% HA SER 85 - HG3 GLU- 64 17.33 +/- 5.73 1.047% * 0.0899% (0.17 1.0 0.02 0.02) = 0.002% HA VAL 122 - HG3 GLU- 64 14.94 +/- 4.94 1.217% * 0.0707% (0.14 1.0 0.02 0.02) = 0.002% HB3 CYS 121 - HG3 GLU- 64 14.99 +/- 3.97 1.047% * 0.0437% (0.08 1.0 0.02 0.02) = 0.001% HA GLU- 107 - HG3 GLU- 64 17.44 +/- 5.10 0.578% * 0.0669% (0.13 1.0 0.02 0.02) = 0.001% HA ASN 119 - HG3 GLU- 64 16.54 +/- 4.90 0.490% * 0.0669% (0.13 1.0 0.02 0.02) = 0.001% HA CYS 121 - HG3 GLU- 64 14.24 +/- 3.93 1.074% * 0.0301% (0.06 1.0 0.02 0.02) = 0.001% HA LEU 90 - HG3 GLU- 64 20.14 +/- 6.34 0.448% * 0.0630% (0.12 1.0 0.02 0.02) = 0.001% HA THR 106 - HG3 GLU- 64 16.27 +/- 5.93 0.819% * 0.0332% (0.06 1.0 0.02 0.02) = 0.001% HA VAL 94 - HG3 GLU- 64 19.94 +/- 4.10 0.281% * 0.0874% (0.17 1.0 0.02 0.02) = 0.001% HA ASP- 36 - HG3 GLU- 64 20.03 +/- 4.79 1.352% * 0.0150% (0.03 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HG3 GLU- 64 15.93 +/- 5.31 1.124% * 0.0150% (0.03 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HG3 GLU- 64 15.82 +/- 4.08 0.707% * 0.0150% (0.03 1.0 0.02 0.02) = 0.000% HA ALA 11 - HG3 GLU- 64 25.90 +/- 4.90 0.114% * 0.0551% (0.11 1.0 0.02 0.02) = 0.000% HA GLU- 10 - HG3 GLU- 64 25.46 +/- 5.42 0.129% * 0.0150% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 1804 (2.29, 2.05, 37.57 ppm): 12 chemical-shift based assignments, quality = 0.0663, support = 2.42, residual support = 23.3: O T HG2 GLU- 64 - HG3 GLU- 64 1.75 +/- 0.00 90.316% * 81.9128% (0.07 10.0 10.00 2.43 23.41) = 99.755% kept HG2 PRO 112 - HG3 GLU- 64 11.85 +/- 5.10 1.214% * 11.5565% (0.21 1.0 1.00 0.88 0.28) = 0.189% kept T HA1 GLY 58 - HG3 GLU- 64 10.32 +/- 3.28 1.301% * 1.4275% (0.12 1.0 10.00 0.02 0.02) = 0.025% T HG3 GLU- 75 - HG3 GLU- 64 14.39 +/- 4.91 0.802% * 1.1475% (0.09 1.0 10.00 0.02 0.02) = 0.012% HB3 PRO 112 - HG3 GLU- 64 12.47 +/- 5.75 2.124% * 0.1638% (0.13 1.0 1.00 0.02 0.28) = 0.005% T HB3 PRO 35 - HG3 GLU- 64 21.01 +/- 4.14 0.112% * 2.7692% (0.22 1.0 10.00 0.02 0.02) = 0.004% HB2 LYS+ 44 - HG3 GLU- 64 10.68 +/- 3.83 0.929% * 0.2640% (0.21 1.0 1.00 0.02 0.02) = 0.003% HB2 PRO 86 - HG3 GLU- 64 21.11 +/- 7.25 0.486% * 0.2577% (0.21 1.0 1.00 0.02 0.24) = 0.002% HB3 PRO 116 - HG3 GLU- 64 15.90 +/- 5.65 0.451% * 0.2133% (0.17 1.0 1.00 0.02 0.02) = 0.001% HB VAL 80 - HG3 GLU- 64 15.45 +/- 6.25 0.927% * 0.0952% (0.08 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 86 - HG3 GLU- 64 20.56 +/- 7.38 0.898% * 0.0776% (0.06 1.0 1.00 0.02 0.24) = 0.001% HB3 LYS+ 117 - HG3 GLU- 64 17.85 +/- 5.22 0.441% * 0.1148% (0.09 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 1805 (2.05, 2.28, 37.45 ppm): 1 diagonal assignment: HG3 GLU- 64 - HG3 GLU- 64 (0.02) kept Peak 1806 (2.05, 2.06, 37.58 ppm): 1 diagonal assignment: HG3 GLU- 64 - HG3 GLU- 64 (0.10) kept Peak 1807 (0.36, 4.33, 37.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1808 (7.64, 2.89, 37.38 ppm): 3 chemical-shift based assignments, quality = 0.261, support = 1.6, residual support = 17.3: O HD21 ASN 57 - HB3 ASN 57 2.51 +/- 0.34 99.007% * 99.5792% (0.26 10.0 1.60 17.28) = 99.998% kept HD21 ASN 89 - HB3 ASN 57 24.37 +/- 5.32 0.322% * 0.3286% (0.69 1.0 0.02 0.02) = 0.001% HN TYR 83 - HB3 ASN 57 18.28 +/- 6.10 0.671% * 0.0922% (0.19 1.0 0.02 0.02) = 0.001% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 1809 (4.40, 2.90, 37.38 ppm): 14 chemical-shift based assignments, quality = 0.985, support = 2.2, residual support = 17.3: O HA ASN 57 - HB3 ASN 57 2.81 +/- 0.25 76.858% * 99.2046% (0.99 10.0 2.20 17.28) = 99.985% kept HA PRO 112 - HB3 ASN 57 19.48 +/- 5.87 5.164% * 0.0829% (0.82 1.0 0.02 0.02) = 0.006% HA TRP 51 - HB3 ASN 57 8.76 +/- 2.32 5.495% * 0.0276% (0.27 1.0 0.02 0.02) = 0.002% HA LYS+ 60 - HB3 ASN 57 9.30 +/- 2.09 4.622% * 0.0306% (0.30 1.0 0.02 0.02) = 0.002% HA SER 27 - HB3 ASN 57 14.81 +/- 4.98 2.237% * 0.0445% (0.44 1.0 0.02 0.02) = 0.001% HA PRO 104 - HB3 ASN 57 19.05 +/- 4.57 1.005% * 0.0957% (0.95 1.0 0.02 0.02) = 0.001% HA LYS+ 66 - HB3 ASN 57 13.80 +/- 4.98 2.479% * 0.0306% (0.30 1.0 0.02 0.02) = 0.001% HA PRO 116 - HB3 ASN 57 21.28 +/- 7.30 0.802% * 0.0758% (0.75 1.0 0.02 0.02) = 0.001% HA PRO 86 - HB3 ASN 57 21.54 +/- 5.37 0.399% * 0.0681% (0.68 1.0 0.02 0.02) = 0.000% HA THR 95 - HB3 ASN 57 21.30 +/- 2.38 0.185% * 0.0990% (0.98 1.0 0.02 0.02) = 0.000% HA SER 88 - HB3 ASN 57 23.69 +/- 4.27 0.213% * 0.0794% (0.79 1.0 0.02 0.02) = 0.000% HA ALA 91 - HB3 ASN 57 24.76 +/- 3.60 0.144% * 0.0681% (0.68 1.0 0.02 0.02) = 0.000% HA ALA 37 - HB3 ASN 57 21.58 +/- 2.97 0.231% * 0.0408% (0.41 1.0 0.02 0.02) = 0.000% HA HIS+ 14 - HB3 ASN 57 25.23 +/- 4.65 0.166% * 0.0522% (0.52 1.0 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 1810 (2.90, 2.90, 37.37 ppm): 1 diagonal assignment: HB3 ASN 57 - HB3 ASN 57 (0.94) kept Peak 1812 (8.50, 2.22, 37.05 ppm): 24 chemical-shift based assignments, quality = 0.483, support = 5.87, residual support = 44.4: HN GLU- 18 - HG3 GLU- 18 3.68 +/- 0.71 53.004% * 86.8437% (0.48 6.02 45.64) = 97.309% kept HN GLU- 10 - HG3 GLU- 18 12.01 +/- 5.14 12.140% * 5.6070% (0.68 0.28 0.02) = 1.439% kept HN GLY 92 - HG3 GLU- 18 9.49 +/- 3.33 12.026% * 2.6700% (0.13 0.67 0.15) = 0.679% kept HN LYS+ 113 - HG3 GLU- 18 18.14 +/- 5.32 6.216% * 4.2733% (0.37 0.38 0.02) = 0.562% kept HN LYS+ 113 - HG3 GLU- 109 10.93 +/- 2.12 3.953% * 0.0443% (0.07 0.02 0.02) = 0.004% HN GLU- 10 - HG3 GLU- 109 26.45 +/- 8.18 1.312% * 0.0810% (0.14 0.02 0.02) = 0.002% HN GLU- 18 - HG3 GLU- 109 21.00 +/- 5.86 0.630% * 0.0574% (0.10 0.02 0.02) = 0.001% HN LYS+ 113 - HG2 GLU- 56 21.19 +/- 6.43 0.973% * 0.0328% (0.05 0.02 0.02) = 0.001% HN LYS+ 113 - HG3 GLU- 56 21.09 +/- 6.22 0.851% * 0.0374% (0.06 0.02 0.02) = 0.001% HN GLU- 18 - HG3 GLU- 56 21.53 +/- 4.97 0.496% * 0.0485% (0.08 0.02 0.02) = 0.001% HN GLU- 18 - HG2 GLU- 56 21.58 +/- 5.00 0.534% * 0.0425% (0.07 0.02 0.02) = 0.000% HN GLU- 10 - HG3 GLU- 56 26.82 +/- 7.96 0.263% * 0.0684% (0.11 0.02 0.02) = 0.000% HN LYS+ 113 - HG3 GLU- 107 14.93 +/- 2.87 1.616% * 0.0106% (0.02 0.02 0.02) = 0.000% HN GLY 92 - HG3 GLU- 109 23.23 +/- 7.22 1.042% * 0.0160% (0.03 0.02 0.02) = 0.000% HN GLU- 10 - HG2 GLU- 56 27.11 +/- 7.86 0.268% * 0.0600% (0.10 0.02 0.02) = 0.000% HN LYS+ 113 - HG3 GLU- 54 22.04 +/- 6.49 0.968% * 0.0099% (0.02 0.02 0.02) = 0.000% HN GLU- 18 - HG3 GLU- 54 22.10 +/- 4.89 0.556% * 0.0129% (0.02 0.02 0.02) = 0.000% HN GLU- 10 - HG3 GLU- 107 29.70 +/- 7.63 0.283% * 0.0195% (0.03 0.02 0.02) = 0.000% HN GLU- 18 - HG3 GLU- 107 23.85 +/- 5.39 0.354% * 0.0138% (0.02 0.02 0.02) = 0.000% HN GLU- 10 - HG3 GLU- 54 27.06 +/- 7.98 0.261% * 0.0182% (0.03 0.02 0.02) = 0.000% HN GLY 92 - HG3 GLU- 54 25.46 +/- 6.32 1.203% * 0.0036% (0.01 0.02 0.02) = 0.000% HN GLY 92 - HG3 GLU- 56 25.28 +/- 5.09 0.309% * 0.0135% (0.02 0.02 0.02) = 0.000% HN GLY 92 - HG2 GLU- 56 25.46 +/- 5.05 0.315% * 0.0118% (0.02 0.02 0.02) = 0.000% HN GLY 92 - HG3 GLU- 107 26.48 +/- 6.59 0.425% * 0.0038% (0.01 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 1814 (8.22, 2.46, 36.88 ppm): 11 chemical-shift based assignments, quality = 0.715, support = 5.21, residual support = 60.9: HN GLU- 45 - HG3 GLU- 45 3.16 +/- 0.87 61.421% * 56.8485% (0.68 5.71 74.77) = 79.192% kept HN SER 49 - HG3 GLU- 45 7.14 +/- 2.04 21.992% * 41.5804% (0.86 3.31 8.37) = 20.740% kept HN GLY 58 - HG3 GLU- 45 11.93 +/- 3.37 7.546% * 0.2104% (0.72 0.02 0.02) = 0.036% HN LEU 67 - HG3 GLU- 45 12.78 +/- 2.80 2.447% * 0.1757% (0.60 0.02 0.02) = 0.010% HN LYS+ 81 - HG3 GLU- 45 16.71 +/- 5.32 1.579% * 0.1757% (0.60 0.02 0.02) = 0.006% HN VAL 94 - HG3 GLU- 45 17.36 +/- 3.56 1.010% * 0.2674% (0.91 0.02 0.02) = 0.006% HN LYS+ 117 - HG3 GLU- 45 18.00 +/- 6.85 2.403% * 0.0805% (0.27 0.02 0.02) = 0.004% HN VAL 105 - HG3 GLU- 45 19.54 +/- 4.67 0.391% * 0.2598% (0.89 0.02 0.02) = 0.002% HN ALA 11 - HG3 GLU- 45 21.20 +/- 5.83 0.409% * 0.2214% (0.75 0.02 0.02) = 0.002% HN GLU- 12 - HG3 GLU- 45 21.39 +/- 5.36 0.395% * 0.1410% (0.48 0.02 0.02) = 0.001% HN THR 106 - HG3 GLU- 45 20.66 +/- 5.73 0.408% * 0.0392% (0.13 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 1815 (8.23, 2.13, 36.88 ppm): 12 chemical-shift based assignments, quality = 0.658, support = 5.61, residual support = 51.0: HN GLU- 45 - HG2 GLU- 45 3.01 +/- 0.99 52.956% * 39.1036% (0.48 6.16 74.77) = 64.193% kept HN SER 49 - HG2 GLU- 45 6.71 +/- 1.78 19.390% * 59.3712% (0.97 4.64 8.37) = 35.687% kept HN GLY 58 - HG2 GLU- 45 11.61 +/- 3.07 6.905% * 0.2341% (0.89 0.02 0.02) = 0.050% HN LYS+ 81 - HG2 GLU- 45 16.57 +/- 5.53 3.286% * 0.2090% (0.80 0.02 0.02) = 0.021% HN ASP- 115 - HG2 GLU- 45 17.14 +/- 7.30 11.226% * 0.0517% (0.20 0.02 0.02) = 0.018% HN LEU 67 - HG2 GLU- 45 12.58 +/- 2.57 2.478% * 0.2090% (0.80 0.02 0.02) = 0.016% HN VAL 94 - HG2 GLU- 45 17.20 +/- 3.46 0.580% * 0.1995% (0.76 0.02 0.02) = 0.004% HN GLU- 12 - HG2 GLU- 45 21.53 +/- 5.34 0.576% * 0.1793% (0.68 0.02 0.02) = 0.003% HN ALA 11 - HG2 GLU- 45 21.40 +/- 5.77 0.528% * 0.1478% (0.56 0.02 0.02) = 0.002% HN VAL 105 - HG2 GLU- 45 19.28 +/- 4.69 0.411% * 0.1895% (0.72 0.02 0.02) = 0.002% HN LYS+ 117 - HG2 GLU- 45 17.84 +/- 6.27 1.137% * 0.0403% (0.15 0.02 0.02) = 0.001% HN THR 106 - HG2 GLU- 45 20.41 +/- 5.59 0.527% * 0.0651% (0.25 0.02 0.02) = 0.001% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 1816 (5.43, 4.31, 36.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1817 (4.80, 2.21, 36.97 ppm): 12 chemical-shift based assignments, quality = 0.476, support = 2.56, residual support = 8.0: HB THR 39 - HG3 GLU- 18 10.92 +/- 6.12 35.752% * 73.2016% (0.54 2.92 10.43) = 70.361% kept HA ASN 15 - HG3 GLU- 18 6.41 +/- 3.54 44.297% * 24.8064% (0.32 1.71 2.22) = 29.542% kept HA LEU 23 - HG3 GLU- 56 12.99 +/- 3.16 4.343% * 0.1763% (0.19 0.02 0.02) = 0.021% HA LEU 23 - HG3 GLU- 18 17.03 +/- 1.34 0.945% * 0.7681% (0.83 0.02 0.02) = 0.020% HA LEU 23 - HG3 GLU- 109 19.37 +/- 6.51 2.195% * 0.2817% (0.31 0.02 0.02) = 0.017% HA LEU 23 - HG2 GLU- 56 12.85 +/- 2.80 3.145% * 0.1445% (0.16 0.02 0.02) = 0.012% HB THR 39 - HG2 GLU- 56 18.65 +/- 6.14 4.575% * 0.0943% (0.10 0.02 0.02) = 0.012% HB THR 39 - HG3 GLU- 56 18.47 +/- 5.98 2.189% * 0.1151% (0.12 0.02 0.02) = 0.007% HB THR 39 - HG3 GLU- 109 22.09 +/- 5.42 1.295% * 0.1838% (0.20 0.02 0.02) = 0.006% HA ASN 15 - HG3 GLU- 109 23.65 +/- 6.99 0.544% * 0.1067% (0.12 0.02 0.02) = 0.002% HA ASN 15 - HG3 GLU- 56 24.71 +/- 4.98 0.363% * 0.0668% (0.07 0.02 0.02) = 0.001% HA ASN 15 - HG2 GLU- 56 24.84 +/- 5.18 0.357% * 0.0547% (0.06 0.02 0.02) = 0.001% Distance limit 4.69 A violated in 0 structures by 0.03 A, kept. Peak 1818 (4.81, 1.89, 37.06 ppm): 3 chemical-shift based assignments, quality = 0.715, support = 2.68, residual support = 9.02: HB THR 39 - HG2 GLU- 18 10.70 +/- 6.30 44.257% * 85.0342% (0.82 2.86 10.43) = 82.766% kept HA ASN 15 - HG2 GLU- 18 6.07 +/- 3.66 54.875% * 14.2689% (0.22 1.80 2.22) = 17.220% kept HA LEU 23 - HG2 GLU- 18 17.22 +/- 1.35 0.868% * 0.6969% (0.96 0.02 0.02) = 0.013% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 1819 (3.87, 2.13, 36.90 ppm): 10 chemical-shift based assignments, quality = 0.987, support = 4.16, residual support = 74.7: O HA GLU- 45 - HG2 GLU- 45 3.20 +/- 0.52 63.782% * 99.3115% (0.99 10.0 4.16 74.77) = 99.959% kept HD3 PRO 35 - HG2 GLU- 45 12.87 +/- 3.75 14.318% * 0.0728% (0.72 1.0 0.02 0.15) = 0.016% HA2 GLY 114 - HG2 GLU- 45 17.96 +/- 7.20 4.086% * 0.0948% (0.94 1.0 0.02 0.02) = 0.006% HD2 PRO 86 - HG2 GLU- 45 16.96 +/- 6.39 5.282% * 0.0567% (0.56 1.0 0.02 0.02) = 0.005% HB3 SER 27 - HG2 GLU- 45 16.76 +/- 4.10 2.732% * 0.1000% (0.99 1.0 0.02 0.02) = 0.004% HB2 SER 85 - HG2 GLU- 45 15.56 +/- 5.51 2.600% * 0.0925% (0.92 1.0 0.02 0.02) = 0.004% HD2 PRO 116 - HG2 GLU- 45 17.48 +/- 6.71 2.443% * 0.0648% (0.64 1.0 0.02 0.02) = 0.002% HB3 SER 88 - HG2 GLU- 45 19.66 +/- 5.06 0.833% * 0.0899% (0.89 1.0 0.02 0.02) = 0.001% HB3 SER 77 - HG2 GLU- 45 17.00 +/- 3.48 0.762% * 0.0948% (0.94 1.0 0.02 0.02) = 0.001% HA LYS+ 117 - HG2 GLU- 45 18.43 +/- 6.16 3.163% * 0.0223% (0.22 1.0 0.02 0.02) = 0.001% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 1820 (2.46, 2.13, 36.97 ppm): 4 chemical-shift based assignments, quality = 0.877, support = 4.08, residual support = 74.8: O T HG3 GLU- 45 - HG2 GLU- 45 1.75 +/- 0.00 92.443% * 99.8023% (0.88 10.0 10.00 4.08 74.77) = 99.994% kept HA1 GLY 58 - HG2 GLU- 45 11.01 +/- 2.72 3.971% * 0.0878% (0.77 1.0 1.00 0.02 0.02) = 0.004% HG2 PRO 112 - HG2 GLU- 45 14.26 +/- 6.03 2.687% * 0.0525% (0.46 1.0 1.00 0.02 2.57) = 0.002% HB3 PRO 35 - HG2 GLU- 45 14.70 +/- 4.43 0.899% * 0.0574% (0.50 1.0 1.00 0.02 0.15) = 0.001% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 1821 (2.22, 1.89, 37.10 ppm): 18 chemical-shift based assignments, quality = 0.924, support = 2.75, residual support = 45.6: O HG3 GLU- 18 - HG2 GLU- 18 1.75 +/- 0.00 85.608% * 98.8334% (0.92 10.0 2.75 45.64) = 99.991% kept HG3 MET 97 - HG2 GLU- 18 9.88 +/- 2.71 1.975% * 0.1045% (0.98 1.0 0.02 0.02) = 0.002% HG3 GLN 16 - HG2 GLU- 18 8.02 +/- 2.16 1.963% * 0.0837% (0.78 1.0 0.02 1.72) = 0.002% HB3 ASN 15 - HG2 GLU- 18 6.79 +/- 3.04 5.741% * 0.0161% (0.15 1.0 0.02 2.22) = 0.001% HB3 PRO 35 - HG2 GLU- 18 9.96 +/- 2.65 1.095% * 0.0832% (0.78 1.0 0.02 0.02) = 0.001% HG3 GLU- 10 - HG2 GLU- 18 12.32 +/- 4.58 2.191% * 0.0261% (0.24 1.0 0.02 0.02) = 0.001% HG2 PRO 112 - HG2 GLU- 18 17.30 +/- 5.11 0.508% * 0.1044% (0.98 1.0 0.02 0.02) = 0.001% HB2 GLU- 50 - HG2 GLU- 18 17.98 +/- 2.94 0.119% * 0.1024% (0.96 1.0 0.02 0.02) = 0.000% HG2 GLU- 64 - HG2 GLU- 18 18.19 +/- 3.90 0.115% * 0.0957% (0.90 1.0 0.02 0.02) = 0.000% HG3 GLU- 109 - HG2 GLU- 18 21.82 +/- 5.80 0.116% * 0.0798% (0.75 1.0 0.02 0.02) = 0.000% HB3 PRO 52 - HG2 GLU- 18 21.67 +/- 4.42 0.102% * 0.0759% (0.71 1.0 0.02 0.02) = 0.000% HG3 GLU- 64 - HG2 GLU- 18 18.15 +/- 3.63 0.109% * 0.0643% (0.60 1.0 0.02 0.02) = 0.000% HG3 GLN 102 - HG2 GLU- 18 21.92 +/- 2.52 0.050% * 0.0906% (0.85 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HG2 GLU- 18 18.12 +/- 2.53 0.100% * 0.0390% (0.36 1.0 0.02 0.02) = 0.000% HG3 MET 126 - HG2 GLU- 18 27.59 +/- 6.33 0.035% * 0.1024% (0.96 1.0 0.02 0.02) = 0.000% HG3 GLU- 56 - HG2 GLU- 18 21.90 +/- 4.59 0.073% * 0.0322% (0.30 1.0 0.02 0.02) = 0.000% HG2 GLU- 56 - HG2 GLU- 18 21.95 +/- 4.52 0.069% * 0.0233% (0.22 1.0 0.02 0.02) = 0.000% HG2 MET 126 - HG2 GLU- 18 27.98 +/- 6.28 0.033% * 0.0430% (0.40 1.0 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 1823 (1.89, 1.89, 37.09 ppm): 1 diagonal assignment: HG2 GLU- 18 - HG2 GLU- 18 (0.94) kept Peak 1824 (0.96, 2.13, 36.88 ppm): 8 chemical-shift based assignments, quality = 0.766, support = 1.75, residual support = 5.83: QG2 VAL 62 - HG2 GLU- 45 5.21 +/- 3.66 36.962% * 37.2446% (0.68 2.30 9.59) = 56.936% kept QG2 ILE 29 - HG2 GLU- 45 8.51 +/- 2.88 22.770% * 21.9913% (0.83 1.12 1.37) = 20.710% kept QG2 VAL 99 - HG2 GLU- 45 10.08 +/- 3.65 15.544% * 22.3086% (0.99 0.95 0.54) = 14.341% kept QG2 VAL 73 - HG2 GLU- 45 14.54 +/- 3.89 10.712% * 17.9006% (0.80 0.95 0.11) = 7.930% kept QD1 LEU 17 - HG2 GLU- 45 11.80 +/- 3.39 10.765% * 0.1455% (0.31 0.02 0.02) = 0.065% HB2 ARG+ 84 - HG2 GLU- 45 16.47 +/- 4.26 1.810% * 0.1175% (0.25 0.02 0.02) = 0.009% QG2 VAL 105 - HG2 GLU- 45 16.60 +/- 4.03 0.806% * 0.1311% (0.28 0.02 0.02) = 0.004% QG1 VAL 105 - HG2 GLU- 45 17.48 +/- 4.06 0.632% * 0.1608% (0.34 0.02 0.02) = 0.004% Distance limit 4.30 A violated in 1 structures by 0.17 A, kept. Peak 1825 (9.09, 2.27, 36.54 ppm): 12 chemical-shift based assignments, quality = 0.193, support = 4.17, residual support = 25.6: HN GLU- 54 - HG3 GLU- 54 3.36 +/- 0.95 47.138% * 91.4927% (0.20 4.25 26.09) = 97.999% kept HN GLU- 54 - HG2 GLU- 56 6.86 +/- 1.96 16.483% * 2.5180% (0.07 0.34 0.02) = 0.943% kept HN GLU- 54 - HG3 GLU- 56 6.91 +/- 2.07 17.101% * 1.9440% (0.05 0.34 0.02) = 0.755% kept HN LYS+ 66 - HG3 GLU- 75 10.33 +/- 3.25 7.375% * 1.0195% (0.46 0.02 0.23) = 0.171% kept HN GLU- 54 - HG3 GLU- 75 19.41 +/- 5.81 3.324% * 0.7861% (0.36 0.02 0.02) = 0.059% HN LYS+ 66 - HG3 GLU- 107 17.34 +/- 6.37 1.962% * 0.5377% (0.24 0.02 0.02) = 0.024% HN GLU- 54 - HG3 GLU- 107 23.45 +/- 6.76 1.881% * 0.4146% (0.19 0.02 0.02) = 0.018% HN LYS+ 66 - HG3 GLU- 54 18.24 +/- 5.64 1.394% * 0.5585% (0.25 0.02 0.02) = 0.018% HN LYS+ 66 - HG2 GLU- 56 16.31 +/- 4.83 1.300% * 0.1947% (0.09 0.02 0.02) = 0.006% HN LYS+ 66 - HG3 GLU- 56 16.26 +/- 4.88 1.590% * 0.1503% (0.07 0.02 0.02) = 0.005% HN LYS+ 66 - HG3 GLU- 10 23.22 +/- 5.03 0.258% * 0.2167% (0.10 0.02 0.02) = 0.001% HN GLU- 54 - HG3 GLU- 10 25.64 +/- 6.61 0.194% * 0.1671% (0.08 0.02 0.02) = 0.001% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 1826 (8.96, 1.37, 36.77 ppm): 6 chemical-shift based assignments, quality = 0.77, support = 4.34, residual support = 14.8: HN MET 97 - HB3 LYS+ 20 5.09 +/- 2.27 26.762% * 44.1663% (0.98 4.93 10.53) = 54.016% kept HN PHE 21 - HB3 LYS+ 20 3.48 +/- 0.68 40.330% * 15.9314% (0.44 3.93 17.77) = 29.362% kept HN ILE 19 - HB3 LYS+ 20 6.21 +/- 0.71 9.154% * 26.7821% (0.72 4.08 33.60) = 11.204% kept HN THR 96 - HB3 LYS+ 20 6.77 +/- 2.21 10.808% * 6.4938% (0.56 1.27 3.46) = 3.207% kept HN ARG+ 22 - HB3 LYS+ 20 6.32 +/- 0.58 7.345% * 6.4491% (0.64 1.10 0.02) = 2.165% kept HN LEU 17 - HB3 LYS+ 20 9.85 +/- 1.86 5.602% * 0.1773% (0.97 0.02 0.10) = 0.045% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 1827 (8.36, 2.23, 36.64 ppm): 30 chemical-shift based assignments, quality = 0.816, support = 3.73, residual support = 13.0: HN GLU- 109 - HG3 GLU- 109 3.43 +/- 0.91 36.016% * 49.4442% (0.91 4.17 16.34) = 68.215% kept HN LYS+ 108 - HG3 GLU- 107 3.88 +/- 1.04 29.878% * 14.2498% (0.35 3.12 5.37) = 16.309% kept HN LYS+ 108 - HG3 GLU- 109 5.61 +/- 1.39 12.830% * 30.4011% (0.93 2.51 6.46) = 14.941% kept HN GLU- 109 - HG3 GLU- 107 6.76 +/- 1.23 4.526% * 2.6209% (0.34 0.59 0.02) = 0.454% kept HN GLY 71 - HG2 GLU- 56 22.40 +/- 8.64 2.759% * 0.1449% (0.55 0.02 0.02) = 0.015% HN GLY 71 - HG3 GLU- 56 22.11 +/- 8.72 1.711% * 0.1579% (0.60 0.02 0.02) = 0.010% HN ALA 103 - HG3 GLU- 109 15.04 +/- 3.41 0.949% * 0.2460% (0.94 0.02 0.02) = 0.009% HN GLU- 50 - HG2 GLU- 56 11.28 +/- 2.62 1.519% * 0.0894% (0.34 0.02 0.02) = 0.005% HN GLU- 50 - HG3 GLU- 56 11.65 +/- 2.62 1.336% * 0.0975% (0.37 0.02 0.02) = 0.005% HN GLY 71 - HG3 GLU- 109 19.74 +/- 6.71 0.693% * 0.1822% (0.70 0.02 0.02) = 0.005% HN ALA 103 - HG3 GLU- 56 18.44 +/- 4.23 0.488% * 0.2132% (0.82 0.02 0.02) = 0.004% HN GLU- 50 - HG3 GLU- 109 17.74 +/- 5.31 0.858% * 0.1125% (0.43 0.02 0.02) = 0.004% HN GLU- 109 - HG3 GLU- 10 27.48 +/- 8.44 0.791% * 0.1203% (0.46 0.02 0.02) = 0.004% HN ALA 103 - HG2 GLU- 56 18.13 +/- 3.92 0.432% * 0.1956% (0.75 0.02 0.02) = 0.003% HN ALA 103 - HG3 GLU- 107 13.60 +/- 1.33 0.562% * 0.0928% (0.35 0.02 0.02) = 0.002% HN ALA 103 - HG3 GLU- 54 19.37 +/- 5.41 0.587% * 0.0788% (0.30 0.02 0.02) = 0.002% HN LYS+ 108 - HG3 GLU- 10 28.83 +/- 8.51 0.317% * 0.1228% (0.47 0.02 0.02) = 0.001% HN GLY 71 - HG3 GLU- 10 23.20 +/- 7.98 0.382% * 0.0924% (0.35 0.02 0.02) = 0.001% HN GLY 71 - HG3 GLU- 107 20.81 +/- 6.71 0.508% * 0.0687% (0.26 0.02 0.02) = 0.001% HN LYS+ 108 - HG3 GLU- 56 23.90 +/- 5.01 0.137% * 0.2099% (0.80 0.02 0.02) = 0.001% HN GLU- 109 - HG3 GLU- 56 23.69 +/- 4.59 0.135% * 0.2057% (0.79 0.02 0.02) = 0.001% HN GLU- 50 - HG3 GLU- 54 12.78 +/- 1.25 0.750% * 0.0361% (0.14 0.02 0.02) = 0.001% HN GLU- 50 - HG3 GLU- 107 18.93 +/- 5.52 0.585% * 0.0424% (0.16 0.02 0.02) = 0.001% HN LYS+ 108 - HG2 GLU- 56 23.82 +/- 4.61 0.126% * 0.1925% (0.74 0.02 0.02) = 0.001% HN GLU- 109 - HG2 GLU- 56 23.63 +/- 4.31 0.127% * 0.1887% (0.72 0.02 0.02) = 0.001% HN LYS+ 108 - HG3 GLU- 54 24.40 +/- 6.15 0.274% * 0.0776% (0.30 0.02 0.02) = 0.001% HN GLU- 109 - HG3 GLU- 54 24.20 +/- 6.07 0.223% * 0.0761% (0.29 0.02 0.02) = 0.001% HN GLY 71 - HG3 GLU- 54 23.99 +/- 7.35 0.251% * 0.0584% (0.22 0.02 0.02) = 0.001% HN GLU- 50 - HG3 GLU- 10 23.31 +/- 5.49 0.178% * 0.0570% (0.22 0.02 0.02) = 0.000% HN ALA 103 - HG3 GLU- 10 30.32 +/- 4.89 0.072% * 0.1247% (0.48 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 1828 (8.34, 2.34, 36.71 ppm): 8 chemical-shift based assignments, quality = 0.143, support = 4.41, residual support = 26.1: HN GLU- 50 - HG3 GLU- 50 4.02 +/- 0.51 67.899% * 98.3992% (0.14 4.42 26.12) = 99.878% kept HN ALA 103 - HG3 GLU- 50 13.57 +/- 4.34 8.529% * 0.3598% (0.12 0.02 0.02) = 0.046% HN LYS+ 108 - HG3 GLU- 50 17.74 +/- 6.42 12.837% * 0.2291% (0.07 0.02 0.02) = 0.044% HN GLU- 109 - HG3 GLU- 50 17.74 +/- 5.88 2.346% * 0.3932% (0.13 0.02 0.02) = 0.014% HN GLY 114 - HG3 GLU- 50 18.50 +/- 6.65 2.294% * 0.2477% (0.08 0.02 0.02) = 0.008% HN ASN 76 - HG3 GLU- 50 17.52 +/- 4.37 1.561% * 0.1935% (0.06 0.02 0.02) = 0.005% HN VAL 99 - HG3 GLU- 50 12.98 +/- 2.23 2.705% * 0.0726% (0.02 0.02 0.02) = 0.003% HN GLY 71 - HG3 GLU- 50 20.69 +/- 4.88 1.829% * 0.1048% (0.03 0.02 0.02) = 0.003% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 1829 (4.74, 1.37, 36.77 ppm): 4 chemical-shift based assignments, quality = 0.662, support = 3.36, residual support = 47.0: O HA LYS+ 20 - HB3 LYS+ 20 2.56 +/- 0.27 79.656% * 94.0915% (0.67 10.0 3.37 47.68) = 98.607% kept HA2 GLY 30 - HB3 LYS+ 20 5.45 +/- 2.17 18.115% * 5.8392% (0.36 1.0 2.27 0.17) = 1.392% kept HA THR 39 - HB3 LYS+ 20 12.34 +/- 3.02 1.722% * 0.0423% (0.30 1.0 0.02 1.68) = 0.001% HA THR 61 - HB3 LYS+ 20 15.28 +/- 2.81 0.508% * 0.0271% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 1830 (4.53, 4.30, 36.77 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1832 (4.46, 2.33, 36.73 ppm): 8 chemical-shift based assignments, quality = 0.117, support = 2.89, residual support = 26.1: O HA GLU- 50 - HG3 GLU- 50 2.80 +/- 0.52 90.265% * 99.6293% (0.12 10.0 2.89 26.12) = 99.994% kept HA GLN 102 - HG3 GLU- 50 12.30 +/- 3.93 2.891% * 0.0730% (0.09 1.0 0.02 0.02) = 0.002% HA ILE 100 - HG3 GLU- 50 12.19 +/- 2.31 2.659% * 0.0730% (0.09 1.0 0.02 0.02) = 0.002% HA MET 118 - HG3 GLU- 50 21.13 +/- 5.99 0.467% * 0.0901% (0.11 1.0 0.02 0.02) = 0.000% HB THR 24 - HG3 GLU- 50 14.08 +/- 2.77 1.363% * 0.0251% (0.03 1.0 0.02 0.02) = 0.000% HA LYS+ 111 - HG3 GLU- 50 16.99 +/- 6.12 1.355% * 0.0224% (0.03 1.0 0.02 0.02) = 0.000% HA LYS+ 32 - HG3 GLU- 50 17.83 +/- 3.21 0.799% * 0.0343% (0.04 1.0 0.02 0.02) = 0.000% HA MET 126 - HG3 GLU- 50 26.98 +/- 5.97 0.201% * 0.0529% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 1833 (4.27, 2.34, 36.56 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1835 (2.45, 2.46, 36.81 ppm): 1 diagonal assignment: HG3 GLU- 45 - HG3 GLU- 45 (0.83) kept Peak 1836 (2.34, 2.33, 36.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1838 (2.13, 2.46, 36.81 ppm): 13 chemical-shift based assignments, quality = 0.91, support = 4.07, residual support = 74.6: O T HG2 GLU- 45 - HG3 GLU- 45 1.75 +/- 0.00 85.523% * 93.3657% (0.91 10.0 10.00 4.08 74.77) = 99.709% kept HG2 PRO 112 - HG3 GLU- 45 14.53 +/- 6.18 3.866% * 5.7959% (0.82 1.0 1.00 1.38 2.57) = 0.280% kept T HA1 GLY 58 - HG3 GLU- 45 11.39 +/- 2.98 1.593% * 0.2229% (0.22 1.0 10.00 0.02 0.02) = 0.004% HG3 GLU- 64 - HG3 GLU- 45 10.32 +/- 3.73 2.318% * 0.0896% (0.87 1.0 1.00 0.02 0.02) = 0.003% HG2 GLU- 64 - HG3 GLU- 45 10.90 +/- 3.76 2.289% * 0.0607% (0.59 1.0 1.00 0.02 0.02) = 0.002% HB3 PRO 35 - HG3 GLU- 45 14.47 +/- 4.62 1.268% * 0.0392% (0.38 1.0 1.00 0.02 0.15) = 0.001% HB3 LEU 43 - HG3 GLU- 45 8.05 +/- 0.85 0.994% * 0.0420% (0.41 1.0 1.00 0.02 0.02) = 0.001% HB VAL 47 - HG3 GLU- 45 8.01 +/- 1.24 1.138% * 0.0289% (0.28 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 28 - HG3 GLU- 45 15.71 +/- 3.28 0.257% * 0.0839% (0.82 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HG3 GLU- 45 15.25 +/- 2.68 0.216% * 0.0786% (0.77 1.0 1.00 0.02 0.02) = 0.000% HB VAL 105 - HG3 GLU- 45 20.65 +/- 4.97 0.160% * 0.0864% (0.84 1.0 1.00 0.02 0.02) = 0.000% HB VAL 87 - HG3 GLU- 45 19.52 +/- 6.11 0.191% * 0.0643% (0.63 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 78 - HG3 GLU- 45 18.10 +/- 4.51 0.187% * 0.0420% (0.41 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 1843 (1.37, 1.37, 36.76 ppm): 1 diagonal assignment: HB3 LYS+ 20 - HB3 LYS+ 20 (0.94) kept Peak 1846 (1.05, 1.37, 36.76 ppm): 1 chemical-shift based assignment, quality = 0.746, support = 5.26, residual support = 47.7: O HG3 LYS+ 20 - HB3 LYS+ 20 2.65 +/- 0.25 100.000% *100.0000% (0.75 10.0 5.26 47.68) = 100.000% kept Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 1847 (0.96, 2.46, 36.82 ppm): 7 chemical-shift based assignments, quality = 0.542, support = 1.76, residual support = 5.21: QG2 VAL 62 - HG3 GLU- 45 5.83 +/- 3.60 36.899% * 31.5401% (0.42 2.36 9.59) = 49.730% kept QG2 ILE 29 - HG3 GLU- 45 8.79 +/- 2.94 23.106% * 25.0637% (0.56 1.39 1.37) = 24.746% kept QG2 VAL 99 - HG3 GLU- 45 10.54 +/- 3.58 15.505% * 26.6254% (0.88 0.95 0.54) = 17.641% kept QG2 VAL 73 - HG3 GLU- 45 14.59 +/- 3.99 11.121% * 16.1580% (0.53 0.96 0.11) = 7.678% kept QD1 LEU 17 - HG3 GLU- 45 11.91 +/- 3.16 10.692% * 0.4280% (0.14 0.09 0.02) = 0.196% kept QG2 VAL 105 - HG3 GLU- 45 16.78 +/- 4.08 1.535% * 0.0806% (0.13 0.02 0.02) = 0.005% QG1 VAL 105 - HG3 GLU- 45 17.69 +/- 4.11 1.142% * 0.1043% (0.16 0.02 0.02) = 0.005% Distance limit 4.17 A violated in 1 structures by 0.23 A, kept. Peak 1849 (0.69, 1.37, 36.75 ppm): 8 chemical-shift based assignments, quality = 0.76, support = 2.32, residual support = 7.5: T QG2 THR 96 - HB3 LYS+ 20 5.12 +/- 2.34 32.621% * 29.5203% (0.48 10.00 2.44 3.46) = 43.347% kept T QG2 VAL 94 - HB3 LYS+ 20 7.18 +/- 2.57 19.377% * 46.4870% (0.98 10.00 1.54 1.48) = 40.547% kept QD1 ILE 19 - HB3 LYS+ 20 5.76 +/- 1.26 21.995% * 12.3496% (0.98 1.00 4.08 33.60) = 12.227% kept HG12 ILE 19 - HB3 LYS+ 20 7.07 +/- 0.83 7.450% * 11.4332% (0.97 1.00 3.80 33.60) = 3.834% kept QG2 ILE 101 - HB3 LYS+ 20 10.21 +/- 2.67 6.581% * 0.0522% (0.84 1.00 0.02 0.02) = 0.015% QG2 ILE 48 - HB3 LYS+ 20 10.78 +/- 2.74 5.571% * 0.0605% (0.98 1.00 0.02 0.02) = 0.015% QG2 ILE 68 - HB3 LYS+ 20 15.33 +/- 4.80 3.838% * 0.0605% (0.98 1.00 0.02 0.02) = 0.010% QG1 VAL 62 - HB3 LYS+ 20 13.49 +/- 2.62 2.569% * 0.0368% (0.59 1.00 0.02 0.02) = 0.004% Distance limit 4.20 A violated in 0 structures by 0.08 A, kept. Peak 1850 (8.83, 1.59, 36.42 ppm): 3 chemical-shift based assignments, quality = 0.693, support = 2.77, residual support = 45.2: O HN LYS+ 32 - HB3 LYS+ 32 3.60 +/- 0.40 96.493% * 99.7898% (0.69 10.0 2.77 45.22) = 99.996% kept HN LYS+ 60 - HB3 LYS+ 32 17.51 +/- 3.53 2.198% * 0.1269% (0.88 1.0 0.02 0.02) = 0.003% HN ASN 57 - HB3 LYS+ 32 17.88 +/- 3.68 1.308% * 0.0834% (0.58 1.0 0.02 0.02) = 0.001% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 1851 (8.76, 2.33, 36.49 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1852 (8.75, 2.06, 36.20 ppm): 5 chemical-shift based assignments, quality = 0.61, support = 7.21, residual support = 148.6: O HN ILE 101 - HB ILE 101 2.76 +/- 0.46 94.693% * 99.6259% (0.61 10.0 7.21 148.65) = 99.994% kept HN VAL 62 - HB ILE 101 12.01 +/- 4.14 2.985% * 0.1422% (0.87 1.0 0.02 0.02) = 0.004% HN GLU- 56 - HB ILE 101 15.08 +/- 3.65 1.070% * 0.0934% (0.57 1.0 0.02 0.02) = 0.001% HN PHE 34 - HB ILE 101 17.70 +/- 2.31 0.637% * 0.1177% (0.72 1.0 0.02 0.02) = 0.001% HN THR 95 - HB ILE 101 16.03 +/- 2.24 0.615% * 0.0208% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 1853 (8.44, 2.26, 36.43 ppm): 49 chemical-shift based assignments, quality = 0.435, support = 2.54, residual support = 15.5: HN GLU- 75 - HG3 GLU- 75 4.04 +/- 0.90 17.437% * 23.9687% (0.50 2.13 15.64) = 43.574% kept HN LEU 74 - HG3 GLU- 75 6.28 +/- 1.07 4.879% * 42.2582% (0.62 3.04 3.93) = 21.494% kept HN GLU- 107 - HG3 GLU- 107 4.06 +/- 0.66 17.325% * 9.5763% (0.16 2.67 4.77) = 17.297% kept HN ARG+ 53 - HG3 GLU- 54 5.83 +/- 1.01 8.269% * 19.8786% (0.31 2.90 40.93) = 17.138% kept HN CYS 123 - HG3 GLU- 75 9.38 +/- 2.78 6.260% * 0.2247% (0.50 0.02 0.02) = 0.147% kept HN ARG+ 53 - HG2 GLU- 56 7.39 +/- 2.14 5.474% * 0.0860% (0.19 0.02 0.02) = 0.049% HN ARG+ 53 - HG3 GLU- 56 7.75 +/- 2.28 5.655% * 0.0737% (0.17 0.02 0.02) = 0.043% HN HIS+ 14 - HG3 GLU- 10 9.05 +/- 2.05 2.300% * 0.1315% (0.30 0.02 0.02) = 0.032% HN CYS 123 - HG2 GLU- 56 23.03 +/- 7.78 2.637% * 0.0817% (0.18 0.02 0.02) = 0.022% HN CYS 123 - HG3 GLU- 56 22.86 +/- 7.92 3.072% * 0.0701% (0.16 0.02 0.02) = 0.022% HN GLY 92 - HG3 GLU- 10 13.75 +/- 5.63 2.917% * 0.0534% (0.12 0.02 0.02) = 0.016% HN GLU- 107 - HG3 GLU- 109 7.33 +/- 2.15 8.225% * 0.0173% (0.04 0.02 0.02) = 0.015% HN GLY 92 - HG3 GLU- 75 14.44 +/- 7.13 2.291% * 0.0612% (0.14 0.02 0.02) = 0.015% HN ARG+ 53 - HG3 GLU- 75 18.82 +/- 5.32 0.544% * 0.2365% (0.53 0.02 0.02) = 0.013% HN ARG+ 53 - HG3 GLU- 107 22.07 +/- 6.80 0.690% * 0.1461% (0.33 0.02 0.02) = 0.011% HN LEU 74 - HG3 GLU- 107 18.80 +/- 5.26 0.504% * 0.1715% (0.39 0.02 0.02) = 0.009% HN CYS 123 - HG3 GLU- 10 23.42 +/- 7.77 0.396% * 0.1961% (0.44 0.02 0.02) = 0.008% HN LEU 74 - HG3 GLU- 10 20.54 +/- 6.30 0.301% * 0.2422% (0.54 0.02 0.02) = 0.008% HN CYS 123 - HG3 GLU- 54 24.46 +/- 7.91 0.540% * 0.1303% (0.29 0.02 0.02) = 0.007% HN CYS 123 - HG3 GLU- 107 18.08 +/- 5.44 0.463% * 0.1389% (0.31 0.02 0.02) = 0.007% HN GLU- 75 - HG3 GLU- 10 19.92 +/- 5.45 0.303% * 0.1961% (0.44 0.02 0.02) = 0.006% HN GLU- 75 - HG3 GLU- 54 20.80 +/- 6.92 0.382% * 0.1303% (0.29 0.02 0.02) = 0.005% HN LEU 74 - HG3 GLU- 56 19.80 +/- 6.70 0.548% * 0.0865% (0.19 0.02 0.02) = 0.005% HN LEU 74 - HG2 GLU- 56 19.98 +/- 6.69 0.452% * 0.1009% (0.23 0.02 0.02) = 0.005% HN HIS+ 14 - HG3 GLU- 75 18.57 +/- 5.88 0.299% * 0.1506% (0.34 0.02 0.02) = 0.005% HN LEU 74 - HG3 GLU- 109 16.48 +/- 6.34 1.005% * 0.0412% (0.09 0.02 0.02) = 0.004% HN GLU- 75 - HG2 GLU- 56 19.50 +/- 6.87 0.497% * 0.0817% (0.18 0.02 0.02) = 0.004% HN LEU 74 - HG3 GLU- 54 21.61 +/- 6.03 0.244% * 0.1609% (0.36 0.02 0.02) = 0.004% HN GLU- 75 - HG3 GLU- 107 18.57 +/- 4.13 0.283% * 0.1389% (0.31 0.02 0.02) = 0.004% HN GLU- 75 - HG3 GLU- 56 19.39 +/- 6.81 0.515% * 0.0701% (0.16 0.02 0.02) = 0.004% HN GLU- 107 - HG3 GLU- 75 17.58 +/- 4.24 0.303% * 0.1162% (0.26 0.02 0.02) = 0.004% HN GLU- 107 - HG3 GLU- 54 23.80 +/- 6.58 0.470% * 0.0673% (0.15 0.02 0.02) = 0.003% HN GLU- 75 - HG3 GLU- 109 15.86 +/- 6.00 0.943% * 0.0334% (0.07 0.02 0.02) = 0.003% HN ARG+ 53 - HG3 GLU- 10 25.23 +/- 6.45 0.147% * 0.2064% (0.46 0.02 0.02) = 0.003% HN CYS 123 - HG3 GLU- 109 15.35 +/- 6.10 0.678% * 0.0334% (0.07 0.02 0.02) = 0.002% HN HIS+ 14 - HG3 GLU- 54 26.64 +/- 6.58 0.215% * 0.0873% (0.20 0.02 0.02) = 0.002% HN GLY 92 - HG3 GLU- 54 25.46 +/- 6.32 0.424% * 0.0355% (0.08 0.02 0.02) = 0.002% HN ARG+ 53 - HG3 GLU- 109 21.29 +/- 6.15 0.379% * 0.0351% (0.08 0.02 0.02) = 0.001% HN GLU- 107 - HG3 GLU- 10 29.75 +/- 8.21 0.096% * 0.1014% (0.23 0.02 0.02) = 0.001% HN GLY 92 - HG3 GLU- 107 26.48 +/- 6.59 0.212% * 0.0378% (0.08 0.02 0.02) = 0.001% HN HIS+ 14 - HG3 GLU- 107 29.20 +/- 6.66 0.064% * 0.0931% (0.21 0.02 0.02) = 0.001% HN HIS+ 14 - HG2 GLU- 56 26.82 +/- 5.84 0.099% * 0.0548% (0.12 0.02 0.02) = 0.001% HN GLU- 107 - HG3 GLU- 56 23.27 +/- 5.20 0.147% * 0.0362% (0.08 0.02 0.02) = 0.001% HN GLU- 107 - HG2 GLU- 56 23.15 +/- 4.74 0.124% * 0.0422% (0.09 0.02 0.02) = 0.001% HN HIS+ 14 - HG3 GLU- 56 26.61 +/- 5.78 0.110% * 0.0470% (0.11 0.02 0.02) = 0.001% HN GLY 92 - HG3 GLU- 109 23.23 +/- 7.22 0.515% * 0.0091% (0.02 0.02 0.02) = 0.000% HN GLY 92 - HG2 GLU- 56 25.46 +/- 5.05 0.127% * 0.0223% (0.05 0.02 0.02) = 0.000% HN HIS+ 14 - HG3 GLU- 109 25.75 +/- 7.74 0.113% * 0.0224% (0.05 0.02 0.02) = 0.000% HN GLY 92 - HG3 GLU- 56 25.28 +/- 5.09 0.125% * 0.0191% (0.04 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 1854 (8.20, 1.59, 36.43 ppm): 8 chemical-shift based assignments, quality = 0.826, support = 4.46, residual support = 20.2: HN ALA 33 - HB3 LYS+ 32 3.09 +/- 0.67 78.225% * 95.2937% (0.83 4.47 20.26) = 99.857% kept HN LYS+ 117 - HB3 LYS+ 32 17.50 +/- 6.19 1.510% * 2.9201% (0.95 0.12 0.02) = 0.059% HN VAL 94 - HB3 LYS+ 32 10.03 +/- 2.43 9.033% * 0.2783% (0.54 0.02 0.02) = 0.034% HN ALA 11 - HB3 LYS+ 32 12.94 +/- 4.58 4.430% * 0.3757% (0.73 0.02 0.02) = 0.022% HN GLU- 45 - HB3 LYS+ 32 11.58 +/- 2.56 2.678% * 0.4106% (0.80 0.02 0.02) = 0.015% HN ASN 119 - HB3 LYS+ 32 16.58 +/- 5.78 2.101% * 0.3570% (0.69 0.02 0.02) = 0.010% HN SER 49 - HB3 LYS+ 32 13.43 +/- 2.32 1.667% * 0.0665% (0.13 0.02 0.02) = 0.001% HN VAL 105 - HB3 LYS+ 32 22.90 +/- 4.18 0.357% * 0.2982% (0.58 0.02 0.02) = 0.001% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 1855 (7.35, 1.59, 36.42 ppm): 5 chemical-shift based assignments, quality = 0.51, support = 5.27, residual support = 36.8: QE PHE 34 - HB3 LYS+ 32 3.48 +/- 1.37 46.724% * 44.9082% (0.55 5.42 36.83) = 63.710% kept HZ PHE 34 - HB3 LYS+ 32 4.95 +/- 1.56 18.815% * 43.3354% (0.55 5.23 36.83) = 24.757% kept QD PHE 34 - HB3 LYS+ 32 3.96 +/- 0.80 33.227% * 11.4253% (0.17 4.46 36.83) = 11.527% kept HZ2 TRP 51 - HB3 LYS+ 32 15.86 +/- 1.88 0.767% * 0.1656% (0.55 0.02 0.02) = 0.004% HE22 GLN 102 - HB3 LYS+ 32 19.23 +/- 2.63 0.467% * 0.1656% (0.55 0.02 0.02) = 0.002% Distance limit 4.33 A violated in 0 structures by 0.02 A, kept. Peak 1856 (4.49, 1.59, 36.43 ppm): 8 chemical-shift based assignments, quality = 0.919, support = 4.64, residual support = 45.2: O HA LYS+ 32 - HB3 LYS+ 32 2.71 +/- 0.21 83.135% * 99.5265% (0.92 10.0 4.64 45.22) = 99.988% kept HB THR 79 - HB3 LYS+ 32 16.23 +/- 5.72 10.517% * 0.0610% (0.56 1.0 0.02 0.02) = 0.008% HA CYS 123 - HB3 LYS+ 32 19.70 +/- 5.91 2.171% * 0.0967% (0.89 1.0 0.02 0.02) = 0.003% HA SER 77 - HB3 LYS+ 32 16.67 +/- 4.08 0.726% * 0.0967% (0.89 1.0 0.02 0.02) = 0.001% HA GLU- 50 - HB3 LYS+ 32 15.96 +/- 3.37 2.580% * 0.0146% (0.13 1.0 0.02 0.02) = 0.000% HA ILE 100 - HB3 LYS+ 32 16.99 +/- 2.58 0.461% * 0.0610% (0.56 1.0 0.02 0.02) = 0.000% HA GLN 102 - HB3 LYS+ 32 20.51 +/- 2.92 0.238% * 0.0610% (0.56 1.0 0.02 0.02) = 0.000% HA MET 126 - HB3 LYS+ 32 26.44 +/- 6.33 0.172% * 0.0824% (0.76 1.0 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 1857 (4.24, 2.24, 36.46 ppm): 126 chemical-shift based assignments, quality = 0.521, support = 2.52, residual support = 14.7: O HA GLU- 10 - HG3 GLU- 10 3.23 +/- 0.57 7.511% * 35.1456% (0.96 10.0 1.00 2.82 16.68) = 36.720% kept O HA GLU- 54 - HG3 GLU- 54 3.04 +/- 0.67 9.814% * 13.2103% (0.36 10.0 1.00 2.57 26.09) = 18.033% kept O HA GLU- 109 - HG3 GLU- 109 2.91 +/- 0.61 9.581% * 9.7763% (0.27 10.0 1.00 3.27 16.34) = 13.028% kept O HA GLU- 107 - HG3 GLU- 107 2.86 +/- 0.69 11.517% * 7.2708% (0.20 10.0 1.00 1.95 4.77) = 11.648% kept O T HA GLU- 56 - HG3 GLU- 56 3.40 +/- 0.64 6.058% * 7.1637% (0.20 10.0 10.00 1.00 2.07) = 6.036% kept O HA GLU- 56 - HG2 GLU- 56 3.12 +/- 0.54 7.247% * 4.8884% (0.20 10.0 1.00 1.32 2.07) = 4.928% kept O T HA GLU- 75 - HG3 GLU- 75 3.05 +/- 0.69 9.775% * 3.0800% (0.08 10.0 10.00 1.95 15.64) = 4.188% kept T HA LYS+ 108 - HG3 GLU- 109 5.15 +/- 1.11 2.470% * 12.1011% (0.33 1.0 10.00 3.41 6.46) = 4.158% kept HA LYS+ 108 - HG3 GLU- 107 5.52 +/- 1.22 2.795% * 1.4530% (0.42 1.0 1.00 1.92 5.37) = 0.565% kept HA ALA 11 - HG3 GLU- 10 6.03 +/- 0.96 1.161% * 1.6445% (0.59 1.0 1.00 1.53 6.79) = 0.266% kept HA GLU- 54 - HG2 GLU- 56 6.34 +/- 2.06 3.529% * 0.2737% (0.45 1.0 1.00 0.33 0.02) = 0.134% kept HA ASN 76 - HG3 GLU- 75 5.06 +/- 0.95 2.296% * 0.3043% (0.20 1.0 1.00 0.84 0.02) = 0.097% HA GLU- 54 - HG3 GLU- 56 6.28 +/- 2.09 2.499% * 0.2646% (0.43 1.0 1.00 0.33 0.02) = 0.092% T HA ALA 42 - HG2 GLU- 56 16.13 +/- 6.82 1.057% * 0.1620% (0.44 1.0 10.00 0.02 0.02) = 0.024% T HA ALA 42 - HG3 GLU- 56 16.07 +/- 6.87 0.926% * 0.1566% (0.43 1.0 10.00 0.02 0.02) = 0.020% T HA GLU- 107 - HG3 GLU- 109 6.94 +/- 1.98 1.267% * 0.0594% (0.16 1.0 10.00 0.02 0.02) = 0.010% T HA ALA 42 - HG3 GLU- 10 18.24 +/- 6.33 0.194% * 0.3476% (0.95 1.0 10.00 0.02 0.02) = 0.009% T HA GLU- 56 - HG3 GLU- 75 18.75 +/- 6.37 0.763% * 0.0620% (0.17 1.0 10.00 0.02 0.02) = 0.007% T HA GLU- 64 - HG3 GLU- 75 13.62 +/- 4.83 1.401% * 0.0274% (0.07 1.0 10.00 0.02 0.02) = 0.005% T HA ALA 42 - HG3 GLU- 109 20.26 +/- 6.63 0.211% * 0.1197% (0.33 1.0 10.00 0.02 0.02) = 0.004% HA GLU- 18 - HG3 GLU- 10 12.27 +/- 3.53 0.407% * 0.0327% (0.90 1.0 1.00 0.02 0.02) = 0.002% HA GLU- 64 - HG2 GLU- 56 14.75 +/- 4.96 4.052% * 0.0033% (0.09 1.0 1.00 0.02 0.02) = 0.002% T HA LYS+ 108 - HG3 GLU- 75 16.28 +/- 4.28 0.084% * 0.1371% (0.38 1.0 10.00 0.02 0.02) = 0.002% T HB3 SER 49 - HG2 GLU- 56 13.11 +/- 2.49 0.131% * 0.0707% (0.19 1.0 10.00 0.02 0.02) = 0.001% HA GLU- 12 - HG3 GLU- 10 8.34 +/- 1.19 0.509% * 0.0173% (0.47 1.0 1.00 0.02 0.02) = 0.001% T HB3 SER 49 - HG3 GLU- 56 13.58 +/- 2.52 0.122% * 0.0683% (0.19 1.0 10.00 0.02 0.02) = 0.001% HA GLU- 109 - HG3 GLU- 107 7.78 +/- 1.07 0.660% * 0.0122% (0.34 1.0 1.00 0.02 0.02) = 0.001% HA GLU- 64 - HG3 GLU- 56 14.76 +/- 4.92 2.298% * 0.0032% (0.09 1.0 1.00 0.02 0.02) = 0.001% T HB3 SER 49 - HG3 GLU- 10 23.96 +/- 5.40 0.040% * 0.1516% (0.42 1.0 10.00 0.02 0.02) = 0.001% T HA GLU- 10 - HG3 GLU- 75 20.26 +/- 5.50 0.041% * 0.1371% (0.38 1.0 10.00 0.02 0.02) = 0.001% T HB3 SER 49 - HG3 GLU- 109 17.64 +/- 5.74 0.095% * 0.0522% (0.14 1.0 10.00 0.02 0.02) = 0.001% T HA GLU- 10 - HG3 GLU- 109 26.80 +/- 8.29 0.040% * 0.1210% (0.33 1.0 10.00 0.02 0.02) = 0.001% T HB3 SER 49 - HG3 GLU- 107 18.43 +/- 6.40 0.071% * 0.0654% (0.18 1.0 10.00 0.02 0.02) = 0.001% HA ASN 119 - HG3 GLU- 56 22.23 +/- 7.41 0.574% * 0.0078% (0.21 1.0 1.00 0.02 0.02) = 0.001% HA PRO 59 - HG2 GLU- 56 10.01 +/- 1.79 0.282% * 0.0138% (0.38 1.0 1.00 0.02 0.02) = 0.001% T HA GLU- 107 - HG3 GLU- 75 17.85 +/- 4.51 0.055% * 0.0673% (0.18 1.0 10.00 0.02 0.02) = 0.001% T HA GLU- 10 - HG3 GLU- 56 27.03 +/- 7.18 0.023% * 0.1584% (0.43 1.0 10.00 0.02 0.02) = 0.001% T HA LYS+ 108 - HG3 GLU- 56 23.58 +/- 4.64 0.022% * 0.1584% (0.43 1.0 10.00 0.02 0.02) = 0.000% T HA ASP- 82 - HG3 GLU- 109 20.76 +/- 7.69 0.195% * 0.0165% (0.05 1.0 10.00 0.02 0.02) = 0.000% HA PRO 59 - HG3 GLU- 56 10.32 +/- 1.60 0.236% * 0.0133% (0.37 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 56 - HG3 GLU- 54 7.40 +/- 0.70 0.518% * 0.0060% (0.16 1.0 1.00 0.02 0.02) = 0.000% HA SER 49 - HG2 GLU- 56 12.12 +/- 2.22 0.187% * 0.0156% (0.43 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 54 - HG3 GLU- 75 20.36 +/- 6.69 0.207% * 0.0137% (0.38 1.0 1.00 0.02 0.02) = 0.000% HA SER 49 - HG3 GLU- 56 12.52 +/- 2.27 0.177% * 0.0151% (0.41 1.0 1.00 0.02 0.02) = 0.000% HA ASN 119 - HG3 GLU- 75 11.01 +/- 3.43 0.351% * 0.0067% (0.18 1.0 1.00 0.02 0.02) = 0.000% HA ALA 42 - HG3 GLU- 54 17.00 +/- 5.83 0.179% * 0.0131% (0.36 1.0 1.00 0.02 0.02) = 0.000% T HA GLU- 107 - HG3 GLU- 56 24.41 +/- 5.30 0.028% * 0.0778% (0.21 1.0 10.00 0.02 0.02) = 0.000% HA PRO 59 - HG3 GLU- 75 16.57 +/- 5.54 0.160% * 0.0116% (0.32 1.0 1.00 0.02 0.23) = 0.000% HA ASN 119 - HG2 GLU- 56 22.51 +/- 7.36 0.229% * 0.0080% (0.22 1.0 1.00 0.02 0.02) = 0.000% HA PRO 59 - HG3 GLU- 54 13.19 +/- 2.66 0.160% * 0.0111% (0.30 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 109 - HG3 GLU- 10 26.99 +/- 8.40 0.062% * 0.0284% (0.78 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 82 - HG3 GLU- 75 9.96 +/- 3.67 0.942% * 0.0019% (0.05 1.0 1.00 0.02 0.02) = 0.000% T HA GLU- 12 - HG3 GLU- 109 26.53 +/- 8.57 0.030% * 0.0594% (0.16 1.0 10.00 0.02 0.02) = 0.000% HA ASN 119 - HG3 GLU- 10 20.00 +/- 8.56 0.100% * 0.0173% (0.47 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 18 - HG3 GLU- 75 14.43 +/- 4.75 0.134% * 0.0128% (0.35 1.0 1.00 0.02 0.02) = 0.000% HA ALA 42 - HG3 GLU- 75 15.24 +/- 3.61 0.123% * 0.0136% (0.37 1.0 1.00 0.02 0.02) = 0.000% HA ASN 76 - HG3 GLU- 109 17.11 +/- 7.54 0.241% * 0.0064% (0.18 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 109 - HG3 GLU- 75 15.75 +/- 6.12 0.131% * 0.0111% (0.30 1.0 1.00 0.02 0.02) = 0.000% HA ASN 76 - HG3 GLU- 10 20.97 +/- 6.16 0.076% * 0.0187% (0.51 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 108 - HG3 GLU- 10 28.04 +/- 8.27 0.039% * 0.0351% (0.96 1.0 1.00 0.02 0.02) = 0.000% T HA GLU- 56 - HG3 GLU- 109 23.28 +/- 5.21 0.024% * 0.0547% (0.15 1.0 10.00 0.02 0.02) = 0.000% HA SER 49 - HG3 GLU- 54 13.42 +/- 2.10 0.102% * 0.0126% (0.35 1.0 1.00 0.02 0.02) = 0.000% T HA GLU- 12 - HG3 GLU- 56 27.81 +/- 5.85 0.015% * 0.0778% (0.21 1.0 10.00 0.02 0.02) = 0.000% HA GLU- 54 - HG3 GLU- 10 26.45 +/- 7.52 0.032% * 0.0351% (0.96 1.0 1.00 0.02 0.02) = 0.000% T HA ASP- 82 - HG3 GLU- 56 21.12 +/- 7.01 0.048% * 0.0216% (0.06 1.0 10.00 0.02 0.02) = 0.000% HA SER 49 - HG3 GLU- 10 23.26 +/- 4.74 0.030% * 0.0335% (0.92 1.0 1.00 0.02 0.02) = 0.000% HA PRO 59 - HG3 GLU- 10 25.21 +/- 5.92 0.032% * 0.0296% (0.81 1.0 1.00 0.02 0.02) = 0.000% HA SER 49 - HG3 GLU- 109 18.14 +/- 5.81 0.082% * 0.0115% (0.32 1.0 1.00 0.02 0.02) = 0.000% HA SER 49 - HG3 GLU- 75 16.71 +/- 3.09 0.068% * 0.0131% (0.36 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 18 - HG3 GLU- 54 22.11 +/- 4.54 0.065% * 0.0123% (0.34 1.0 1.00 0.02 0.02) = 0.000% HA SER 49 - HG3 GLU- 107 19.22 +/- 6.25 0.054% * 0.0145% (0.40 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 54 - HG3 GLU- 107 25.04 +/- 6.64 0.048% * 0.0152% (0.42 1.0 1.00 0.02 0.02) = 0.000% HA ALA 11 - HG3 GLU- 54 27.45 +/- 7.31 0.088% * 0.0081% (0.22 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 75 - HG2 GLU- 56 20.01 +/- 6.57 0.187% * 0.0037% (0.10 1.0 1.00 0.02 0.02) = 0.000% HA ASN 76 - HG2 GLU- 56 20.76 +/- 6.78 0.079% * 0.0087% (0.24 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 10 - HG3 GLU- 54 27.11 +/- 7.28 0.052% * 0.0132% (0.36 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 49 - HG3 GLU- 75 16.93 +/- 2.87 0.110% * 0.0059% (0.16 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 75 - HG3 GLU- 56 19.94 +/- 6.51 0.177% * 0.0036% (0.10 1.0 1.00 0.02 0.02) = 0.000% HA ASN 76 - HG3 GLU- 56 20.75 +/- 6.65 0.074% * 0.0084% (0.23 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 18 - HG3 GLU- 109 21.32 +/- 6.10 0.055% * 0.0113% (0.31 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 82 - HG3 GLU- 107 22.90 +/- 7.90 0.279% * 0.0021% (0.06 1.0 1.00 0.02 0.02) = 0.000% HA ALA 11 - HG3 GLU- 75 20.48 +/- 6.13 0.067% * 0.0084% (0.23 1.0 1.00 0.02 0.02) = 0.000% HA ALA 42 - HG3 GLU- 107 22.87 +/- 6.26 0.037% * 0.0150% (0.41 1.0 1.00 0.02 0.02) = 0.000% HA ASN 76 - HG3 GLU- 54 21.88 +/- 7.25 0.071% * 0.0070% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA PRO 59 - HG3 GLU- 109 19.91 +/- 4.60 0.047% * 0.0102% (0.28 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 75 - HG3 GLU- 109 16.17 +/- 5.93 0.176% * 0.0027% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA ASN 119 - HG3 GLU- 54 23.42 +/- 7.31 0.073% * 0.0065% (0.18 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 12 - HG3 GLU- 75 19.92 +/- 6.09 0.070% * 0.0067% (0.18 1.0 1.00 0.02 0.02) = 0.000% HA PRO 59 - HG3 GLU- 107 21.00 +/- 3.89 0.036% * 0.0128% (0.35 1.0 1.00 0.02 0.02) = 0.000% HA ASN 76 - HG3 GLU- 107 19.83 +/- 5.88 0.055% * 0.0080% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 49 - HG3 GLU- 54 14.59 +/- 1.80 0.077% * 0.0057% (0.16 1.0 1.00 0.02 0.02) = 0.000% HA ALA 11 - HG3 GLU- 109 27.01 +/- 8.74 0.058% * 0.0074% (0.20 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 18 - HG3 GLU- 107 24.31 +/- 5.24 0.029% * 0.0141% (0.39 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 64 - HG3 GLU- 109 16.56 +/- 6.05 0.168% * 0.0024% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 18 - HG3 GLU- 56 21.64 +/- 4.24 0.027% * 0.0148% (0.40 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 18 - HG2 GLU- 56 21.70 +/- 4.21 0.026% * 0.0153% (0.42 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 75 - HG3 GLU- 10 20.29 +/- 5.76 0.049% * 0.0079% (0.22 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 12 - HG3 GLU- 54 27.69 +/- 7.02 0.057% * 0.0065% (0.18 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 82 - HG3 GLU- 10 20.06 +/- 6.16 0.075% * 0.0048% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 108 - HG3 GLU- 54 24.09 +/- 6.01 0.027% * 0.0132% (0.36 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 107 - HG3 GLU- 10 29.74 +/- 8.76 0.020% * 0.0173% (0.47 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 54 - HG3 GLU- 109 24.09 +/- 6.03 0.029% * 0.0121% (0.33 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 108 - HG2 GLU- 56 23.53 +/- 4.34 0.021% * 0.0164% (0.45 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 64 - HG3 GLU- 54 17.19 +/- 5.31 0.122% * 0.0026% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 10 - HG2 GLU- 56 27.30 +/- 7.07 0.019% * 0.0164% (0.45 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 82 - HG3 GLU- 54 22.01 +/- 7.85 0.168% * 0.0018% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 109 - HG3 GLU- 56 23.77 +/- 4.94 0.023% * 0.0128% (0.35 1.0 1.00 0.02 0.02) = 0.000% HA ASN 119 - HG3 GLU- 109 18.04 +/- 3.67 0.049% * 0.0059% (0.16 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 56 - HG3 GLU- 10 26.33 +/- 6.41 0.018% * 0.0159% (0.44 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 10 - HG3 GLU- 107 30.17 +/- 7.72 0.019% * 0.0152% (0.42 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 109 - HG2 GLU- 56 23.71 +/- 4.59 0.021% * 0.0132% (0.36 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 64 - HG3 GLU- 107 18.19 +/- 5.80 0.092% * 0.0030% (0.08 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 109 - HG3 GLU- 54 24.37 +/- 6.24 0.026% * 0.0107% (0.29 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 75 - HG3 GLU- 54 21.12 +/- 6.70 0.074% * 0.0030% (0.08 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 107 - HG2 GLU- 56 24.30 +/- 4.88 0.026% * 0.0080% (0.22 1.0 1.00 0.02 0.02) = 0.000% HA ASN 119 - HG3 GLU- 107 21.96 +/- 3.95 0.025% * 0.0074% (0.20 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 107 - HG3 GLU- 54 25.08 +/- 6.38 0.029% * 0.0065% (0.18 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 75 - HG3 GLU- 107 18.72 +/- 4.08 0.052% * 0.0034% (0.09 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 56 - HG3 GLU- 107 24.19 +/- 5.17 0.026% * 0.0069% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA ALA 11 - HG3 GLU- 56 27.58 +/- 6.26 0.017% * 0.0097% (0.27 1.0 1.00 0.02 0.02) = 0.000% HA ALA 11 - HG2 GLU- 56 27.77 +/- 6.17 0.015% * 0.0100% (0.27 1.0 1.00 0.02 0.02) = 0.000% HA ALA 11 - HG3 GLU- 107 30.50 +/- 7.73 0.015% * 0.0093% (0.25 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 64 - HG3 GLU- 10 25.12 +/- 5.46 0.019% * 0.0070% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 12 - HG2 GLU- 56 27.99 +/- 5.92 0.014% * 0.0080% (0.22 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 82 - HG2 GLU- 56 21.39 +/- 6.89 0.044% * 0.0022% (0.06 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 12 - HG3 GLU- 107 30.19 +/- 7.04 0.012% * 0.0074% (0.20 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 1874 (2.24, 2.24, 36.44 ppm): 7 diagonal assignments: HG3 GLU- 10 - HG3 GLU- 10 (0.99) kept HG2 GLU- 56 - HG2 GLU- 56 (0.41) kept HG3 GLU- 56 - HG3 GLU- 56 (0.39) kept HG3 GLU- 107 - HG3 GLU- 107 (0.21) kept HG3 GLU- 109 - HG3 GLU- 109 (0.20) kept HG3 GLU- 54 - HG3 GLU- 54 (0.15) kept HG3 GLU- 75 - HG3 GLU- 75 (0.05) kept Peak 1879 (2.01, 2.25, 36.44 ppm): 105 chemical-shift based assignments, quality = 0.469, support = 2.52, residual support = 14.4: O T HB3 GLU- 10 - HG3 GLU- 10 2.60 +/- 0.30 15.989% * 41.9748% (0.66 10.0 10.00 2.68 16.68) = 50.200% kept O T HB3 GLU- 107 - HG3 GLU- 107 2.63 +/- 0.23 15.308% * 23.5724% (0.37 10.0 10.00 2.24 4.77) = 26.991% kept O HB3 GLU- 54 - HG3 GLU- 54 2.70 +/- 0.21 13.587% * 12.6643% (0.20 10.0 1.00 2.12 26.09) = 12.871% kept O HB3 GLU- 75 - HG3 GLU- 75 2.74 +/- 0.19 13.115% * 8.8956% (0.14 10.0 1.00 3.21 15.64) = 8.726% kept HG2 PRO 112 - HG3 GLU- 75 9.52 +/- 5.75 6.291% * 1.4446% (0.23 1.0 1.00 1.95 4.95) = 0.680% kept T HB3 GLU- 107 - HG3 GLU- 109 7.63 +/- 1.48 0.866% * 5.0464% (0.25 1.0 10.00 0.62 0.02) = 0.327% kept HB2 LYS+ 108 - HG3 GLU- 107 5.70 +/- 1.39 3.610% * 0.4755% (0.10 1.0 1.00 1.49 5.37) = 0.128% kept T HB2 HIS+ 14 - HG3 GLU- 10 10.20 +/- 2.82 0.513% * 0.5897% (0.92 1.0 10.00 0.02 0.02) = 0.023% HG3 PRO 112 - HG3 GLU- 75 9.87 +/- 5.69 3.551% * 0.0256% (0.40 1.0 1.00 0.02 4.95) = 0.007% HB3 GLU- 45 - HG2 GLU- 56 13.89 +/- 5.59 4.108% * 0.0134% (0.21 1.0 1.00 0.02 0.02) = 0.004% T HB3 GLU- 75 - HG3 GLU- 56 19.30 +/- 6.65 0.563% * 0.0834% (0.13 1.0 10.00 0.02 0.02) = 0.004% HB3 GLU- 54 - HG2 GLU- 56 7.87 +/- 2.09 3.131% * 0.0144% (0.23 1.0 1.00 0.02 0.02) = 0.003% T HB3 GLU- 75 - HG2 GLU- 56 19.41 +/- 6.69 0.464% * 0.0875% (0.14 1.0 10.00 0.02 0.02) = 0.003% HB3 GLU- 54 - HG3 GLU- 56 7.66 +/- 2.13 1.635% * 0.0137% (0.21 1.0 1.00 0.02 0.02) = 0.002% HB2 GLU- 18 - HG3 GLU- 10 12.61 +/- 3.82 0.367% * 0.0610% (0.95 1.0 1.00 0.02 0.02) = 0.002% HG3 PRO 112 - HG3 GLU- 109 10.29 +/- 2.15 0.945% * 0.0174% (0.27 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 86 - HG3 GLU- 10 19.33 +/- 7.92 0.277% * 0.0564% (0.88 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 116 - HG3 GLU- 10 22.33 +/- 9.00 0.266% * 0.0578% (0.90 1.0 1.00 0.02 0.02) = 0.001% T HB3 GLU- 107 - HG3 GLU- 10 30.22 +/- 8.14 0.027% * 0.5641% (0.88 1.0 10.00 0.02 0.02) = 0.001% T HB3 GLU- 75 - HG3 GLU- 10 19.90 +/- 5.21 0.071% * 0.2102% (0.33 1.0 10.00 0.02 0.02) = 0.001% HB3 GLU- 45 - HG3 GLU- 56 14.14 +/- 5.44 1.145% * 0.0128% (0.20 1.0 1.00 0.02 0.02) = 0.001% T HB3 GLU- 107 - HG3 GLU- 54 24.82 +/- 6.69 0.061% * 0.2065% (0.32 1.0 10.00 0.02 0.02) = 0.001% HB3 GLU- 45 - HG3 GLU- 54 15.25 +/- 4.61 1.016% * 0.0118% (0.18 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 45 - HG3 GLU- 109 18.75 +/- 7.27 1.248% * 0.0092% (0.14 1.0 1.00 0.02 0.02) = 0.001% T HB2 HIS+ 14 - HG3 GLU- 54 26.53 +/- 6.97 0.048% * 0.2159% (0.34 1.0 10.00 0.02 0.02) = 0.001% T HB3 GLU- 10 - HG3 GLU- 109 26.55 +/- 8.35 0.086% * 0.1206% (0.19 1.0 10.00 0.02 0.02) = 0.001% T HB3 GLU- 75 - HG3 GLU- 109 15.89 +/- 6.15 0.170% * 0.0604% (0.09 1.0 10.00 0.02 0.02) = 0.001% HG2 PRO 86 - HG3 GLU- 56 23.37 +/- 7.48 0.442% * 0.0224% (0.35 1.0 1.00 0.02 0.02) = 0.001% T HB3 GLU- 75 - HG3 GLU- 54 20.68 +/- 6.71 0.119% * 0.0770% (0.12 1.0 10.00 0.02 0.02) = 0.001% T HB3 GLU- 10 - HG3 GLU- 54 26.90 +/- 7.11 0.048% * 0.1537% (0.24 1.0 10.00 0.02 0.02) = 0.001% T HB2 HIS+ 14 - HG3 GLU- 109 25.66 +/- 7.80 0.041% * 0.1694% (0.26 1.0 10.00 0.02 0.02) = 0.001% HB2 LYS+ 108 - HG3 GLU- 109 6.34 +/- 1.33 1.575% * 0.0044% (0.07 1.0 1.00 0.02 6.46) = 0.001% HB3 MET 118 - HG3 GLU- 10 20.95 +/- 8.75 0.114% * 0.0590% (0.92 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 31 - HG3 GLU- 54 19.51 +/- 4.84 0.391% * 0.0171% (0.27 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 86 - HG3 GLU- 75 14.25 +/- 4.10 0.267% * 0.0239% (0.37 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 18 - HG3 GLU- 75 14.50 +/- 4.69 0.240% * 0.0258% (0.40 1.0 1.00 0.02 0.02) = 0.000% T HB3 GLU- 75 - HG3 GLU- 107 18.37 +/- 4.09 0.067% * 0.0878% (0.14 1.0 10.00 0.02 0.02) = 0.000% T HB3 GLU- 107 - HG3 GLU- 56 24.37 +/- 5.40 0.026% * 0.2237% (0.35 1.0 10.00 0.02 0.02) = 0.000% T HB3 GLU- 107 - HG2 GLU- 56 24.21 +/- 5.01 0.025% * 0.2349% (0.37 1.0 10.00 0.02 0.02) = 0.000% HB3 LYS+ 110 - HG3 GLU- 109 6.59 +/- 0.99 1.311% * 0.0044% (0.07 1.0 1.00 0.02 11.81) = 0.000% HG2 PRO 116 - HG3 GLU- 75 13.75 +/- 4.00 0.233% * 0.0245% (0.38 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - HG2 GLU- 56 23.76 +/- 7.75 0.214% * 0.0241% (0.38 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HG3 GLU- 10 17.24 +/- 4.03 0.109% * 0.0467% (0.73 1.0 1.00 0.02 0.02) = 0.000% T HB2 HIS+ 14 - HG2 GLU- 56 26.62 +/- 5.83 0.021% * 0.2456% (0.38 1.0 10.00 0.02 0.02) = 0.000% T HB2 HIS+ 14 - HG3 GLU- 56 26.41 +/- 5.83 0.022% * 0.2339% (0.37 1.0 10.00 0.02 0.02) = 0.000% T HB3 GLU- 10 - HG2 GLU- 56 26.89 +/- 7.03 0.029% * 0.1748% (0.27 1.0 10.00 0.02 0.02) = 0.000% T HB3 GLU- 10 - HG3 GLU- 56 26.66 +/- 7.05 0.030% * 0.1665% (0.26 1.0 10.00 0.02 0.02) = 0.000% HG3 PRO 112 - HG3 GLU- 10 23.03 +/- 7.27 0.078% * 0.0606% (0.95 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 118 - HG3 GLU- 75 13.48 +/- 3.06 0.183% * 0.0250% (0.39 1.0 1.00 0.02 0.02) = 0.000% T HB2 HIS+ 14 - HG3 GLU- 107 28.80 +/- 6.85 0.018% * 0.2464% (0.39 1.0 10.00 0.02 0.02) = 0.000% HB3 PRO 31 - HG3 GLU- 75 14.98 +/- 5.09 0.215% * 0.0198% (0.31 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - HG3 GLU- 109 15.56 +/- 3.84 0.256% * 0.0166% (0.26 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HG3 GLU- 109 10.45 +/- 2.00 0.411% * 0.0101% (0.16 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 86 - HG2 GLU- 56 23.66 +/- 7.44 0.167% * 0.0235% (0.37 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 112 - HG2 GLU- 56 20.25 +/- 5.95 0.154% * 0.0252% (0.39 1.0 1.00 0.02 0.02) = 0.000% T HB3 GLU- 10 - HG3 GLU- 107 29.89 +/- 7.70 0.021% * 0.1754% (0.27 1.0 10.00 0.02 0.02) = 0.000% HB3 LYS+ 110 - HG3 GLU- 10 25.94 +/- 9.19 0.232% * 0.0152% (0.24 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - HG3 GLU- 56 23.59 +/- 7.46 0.152% * 0.0229% (0.36 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 54 - HG3 GLU- 75 20.40 +/- 6.31 0.233% * 0.0146% (0.23 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 112 - HG3 GLU- 107 14.32 +/- 2.39 0.120% * 0.0253% (0.40 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 45 - HG3 GLU- 10 21.14 +/- 6.37 0.093% * 0.0321% (0.50 1.0 1.00 0.02 0.02) = 0.000% HB2 HIS+ 14 - HG3 GLU- 75 17.90 +/- 5.94 0.119% * 0.0250% (0.39 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 112 - HG3 GLU- 56 20.21 +/- 5.78 0.123% * 0.0240% (0.38 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HG2 GLU- 56 19.92 +/- 5.90 0.182% * 0.0146% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 54 - HG3 GLU- 10 26.06 +/- 7.26 0.071% * 0.0346% (0.54 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 110 - HG3 GLU- 107 10.06 +/- 1.91 0.380% * 0.0064% (0.10 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 112 - HG3 GLU- 54 20.99 +/- 6.56 0.105% * 0.0222% (0.35 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 118 - HG3 GLU- 109 18.83 +/- 4.56 0.132% * 0.0169% (0.26 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HG3 GLU- 10 22.96 +/- 7.11 0.063% * 0.0350% (0.55 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 45 - HG3 GLU- 75 15.59 +/- 3.36 0.162% * 0.0136% (0.21 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HG3 GLU- 56 19.85 +/- 5.78 0.159% * 0.0139% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 18 - HG3 GLU- 54 22.18 +/- 4.73 0.096% * 0.0223% (0.35 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 86 - HG3 GLU- 54 24.11 +/- 8.39 0.103% * 0.0206% (0.32 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 118 - HG3 GLU- 56 24.12 +/- 7.67 0.086% * 0.0234% (0.37 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - HG3 GLU- 54 24.80 +/- 8.16 0.095% * 0.0212% (0.33 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HG3 GLU- 107 14.26 +/- 2.75 0.135% * 0.0146% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 18 - HG3 GLU- 109 21.06 +/- 6.11 0.098% * 0.0175% (0.27 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 107 - HG3 GLU- 75 18.36 +/- 4.20 0.068% * 0.0239% (0.37 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 118 - HG2 GLU- 56 24.36 +/- 7.72 0.064% * 0.0246% (0.38 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HG3 GLU- 109 19.71 +/- 6.72 0.116% * 0.0134% (0.21 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - HG3 GLU- 107 20.22 +/- 4.16 0.062% * 0.0242% (0.38 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HG3 GLU- 56 19.26 +/- 4.55 0.079% * 0.0185% (0.29 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HG2 GLU- 56 19.17 +/- 4.43 0.075% * 0.0194% (0.30 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 45 - HG3 GLU- 107 20.89 +/- 6.69 0.104% * 0.0134% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 118 - HG3 GLU- 54 25.39 +/- 7.85 0.063% * 0.0216% (0.34 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 110 - HG3 GLU- 75 15.26 +/- 5.57 0.204% * 0.0064% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 10 - HG3 GLU- 75 19.74 +/- 5.92 0.072% * 0.0178% (0.28 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 118 - HG3 GLU- 107 22.85 +/- 5.02 0.051% * 0.0246% (0.39 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HG3 GLU- 107 22.24 +/- 5.94 0.060% * 0.0195% (0.30 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HG3 GLU- 54 20.59 +/- 6.55 0.090% * 0.0128% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 18 - HG3 GLU- 107 23.88 +/- 5.54 0.044% * 0.0255% (0.40 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 18 - HG2 GLU- 56 21.63 +/- 4.55 0.043% * 0.0254% (0.40 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 18 - HG3 GLU- 56 21.59 +/- 4.58 0.040% * 0.0242% (0.38 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 54 - HG3 GLU- 107 24.92 +/- 6.94 0.060% * 0.0145% (0.23 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 86 - HG3 GLU- 109 23.43 +/- 5.77 0.045% * 0.0162% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HG3 GLU- 75 16.47 +/- 4.57 0.108% * 0.0064% (0.10 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 86 - HG3 GLU- 107 25.88 +/- 5.72 0.025% * 0.0236% (0.37 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HG3 GLU- 10 28.23 +/- 8.03 0.038% * 0.0152% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 54 - HG3 GLU- 109 24.14 +/- 6.19 0.046% * 0.0099% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HG3 GLU- 54 24.17 +/- 6.23 0.076% * 0.0056% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HG3 GLU- 56 23.73 +/- 5.04 0.032% * 0.0060% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HG2 GLU- 56 23.71 +/- 4.65 0.028% * 0.0063% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 110 - HG2 GLU- 56 23.86 +/- 5.02 0.027% * 0.0063% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 110 - HG3 GLU- 56 23.84 +/- 5.02 0.028% * 0.0060% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 110 - HG3 GLU- 54 24.73 +/- 5.78 0.027% * 0.0056% (0.09 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.46 A violated in 0 structures by 0.00 A, kept. Peak 1882 (1.59, 1.59, 36.44 ppm): 1 diagonal assignment: HB3 LYS+ 32 - HB3 LYS+ 32 (0.97) kept Peak 1891 (0.56, 2.08, 36.16 ppm): 3 chemical-shift based assignments, quality = 0.86, support = 6.44, residual support = 148.5: O T QD1 ILE 101 - HB ILE 101 2.67 +/- 0.50 79.215% * 99.5323% (0.86 10.0 10.00 6.45 148.65) = 99.893% kept QD1 LEU 23 - HB ILE 101 6.79 +/- 3.17 19.473% * 0.4325% (0.20 1.0 1.00 0.38 0.61) = 0.107% kept QG2 VAL 122 - HB ILE 101 14.16 +/- 3.92 1.312% * 0.0352% (0.30 1.0 1.00 0.02 0.02) = 0.001% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 1893 (4.97, 2.05, 35.94 ppm): 14 chemical-shift based assignments, quality = 0.0828, support = 3.86, residual support = 59.2: O HA PRO 31 - HB3 PRO 31 2.30 +/- 0.00 48.426% * 63.7517% (0.09 10.0 3.23 37.90) = 80.277% kept O HA ILE 101 - HB ILE 101 2.74 +/- 0.26 30.494% * 24.3906% (0.04 10.0 6.54 148.65) = 19.340% kept HA ALA 33 - HB3 PRO 31 8.21 +/- 0.50 1.128% * 10.8089% (0.30 1.0 1.06 0.02) = 0.317% kept HA HIS+ 98 - HB3 PRO 31 9.18 +/- 3.65 11.310% * 0.1146% (0.17 1.0 0.02 0.02) = 0.034% HA MET 97 - HB3 PRO 31 9.04 +/- 2.70 3.520% * 0.2557% (0.37 1.0 0.02 0.02) = 0.023% HA HIS+ 98 - HB ILE 101 7.58 +/- 1.19 1.860% * 0.0553% (0.08 1.0 0.02 1.17) = 0.003% HA MET 97 - HB ILE 101 11.47 +/- 1.13 0.440% * 0.1232% (0.18 1.0 0.02 0.02) = 0.001% HA SER 69 - HB3 PRO 31 19.37 +/- 6.19 0.269% * 0.1654% (0.24 1.0 0.02 0.02) = 0.001% HA ILE 68 - HB3 PRO 31 18.39 +/- 6.41 0.658% * 0.0506% (0.07 1.0 0.02 0.02) = 0.001% HA ILE 101 - HB3 PRO 31 14.39 +/- 3.76 0.580% * 0.0506% (0.07 1.0 0.02 0.50) = 0.001% HA SER 69 - HB ILE 101 17.47 +/- 5.27 0.285% * 0.0797% (0.12 1.0 0.02 0.02) = 0.001% HA ILE 68 - HB ILE 101 15.43 +/- 5.39 0.532% * 0.0244% (0.04 1.0 0.02 0.02) = 0.000% HA ALA 33 - HB ILE 101 17.89 +/- 2.71 0.124% * 0.0987% (0.14 1.0 0.02 0.02) = 0.000% HA PRO 31 - HB ILE 101 13.81 +/- 3.13 0.373% * 0.0307% (0.04 1.0 0.02 0.50) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 1894 (2.07, 2.06, 36.16 ppm): 1 diagonal assignment: HB ILE 101 - HB ILE 101 (0.71) kept Peak 1895 (1.63, 2.06, 36.09 ppm): 9 chemical-shift based assignments, quality = 0.757, support = 5.93, residual support = 148.6: O HG12 ILE 101 - HB ILE 101 2.62 +/- 0.27 66.818% * 99.4164% (0.76 10.0 5.93 148.65) = 99.962% kept HG LEU 23 - HB ILE 101 8.85 +/- 3.75 17.020% * 0.0994% (0.76 1.0 0.02 0.61) = 0.025% HB3 ARG+ 22 - HB ILE 101 9.71 +/- 4.38 10.825% * 0.0340% (0.26 1.0 0.02 0.02) = 0.006% HB ILE 68 - HB ILE 101 16.11 +/- 6.24 2.136% * 0.0988% (0.75 1.0 0.02 0.02) = 0.003% HG LEU 43 - HB ILE 101 13.91 +/- 2.84 0.831% * 0.0988% (0.75 1.0 0.02 0.02) = 0.001% HB VAL 122 - HB ILE 101 16.46 +/- 4.13 0.600% * 0.0988% (0.75 1.0 0.02 0.02) = 0.001% HG3 LYS+ 78 - HB ILE 101 17.95 +/- 5.49 0.614% * 0.0832% (0.63 1.0 0.02 0.02) = 0.001% HG2 LYS+ 110 - HB ILE 101 16.42 +/- 3.94 0.665% * 0.0485% (0.37 1.0 0.02 0.02) = 0.000% HD3 LYS+ 32 - HB ILE 101 16.27 +/- 3.55 0.490% * 0.0222% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 1896 (1.28, 2.07, 36.14 ppm): 6 chemical-shift based assignments, quality = 0.892, support = 5.92, residual support = 148.4: O HG13 ILE 101 - HB ILE 101 2.63 +/- 0.25 85.789% * 98.0889% (0.89 10.0 5.93 148.65) = 99.819% kept QB ALA 103 - HB ILE 101 6.33 +/- 0.99 9.382% * 1.5897% (0.47 1.0 0.61 0.02) = 0.177% kept HB3 LEU 74 - HB ILE 101 15.00 +/- 4.63 1.974% * 0.0827% (0.75 1.0 0.02 0.02) = 0.002% HB2 LYS+ 55 - HB ILE 101 15.18 +/- 4.60 1.318% * 0.0792% (0.72 1.0 0.02 0.02) = 0.001% HG2 LYS+ 81 - HB ILE 101 19.92 +/- 5.55 0.675% * 0.0955% (0.87 1.0 0.02 0.02) = 0.001% HG2 LYS+ 32 - HB ILE 101 15.36 +/- 3.64 0.862% * 0.0640% (0.58 1.0 0.02 0.02) = 0.001% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 1897 (0.72, 2.07, 36.17 ppm): 8 chemical-shift based assignments, quality = 0.774, support = 6.66, residual support = 148.4: O QG2 ILE 101 - HB ILE 101 2.11 +/- 0.02 70.710% * 98.7284% (0.77 10.0 6.67 148.65) = 99.807% kept QG2 ILE 48 - HB ILE 101 8.74 +/- 3.41 15.320% * 0.8350% (0.76 1.0 0.17 0.10) = 0.183% kept HG3 LYS+ 66 - HB ILE 101 12.43 +/- 5.94 10.412% * 0.0410% (0.32 1.0 0.02 1.53) = 0.006% QD1 ILE 68 - HB ILE 101 12.97 +/- 4.14 0.951% * 0.0826% (0.65 1.0 0.02 0.02) = 0.001% QG2 THR 96 - HB ILE 101 11.14 +/- 1.78 0.795% * 0.0873% (0.68 1.0 0.02 0.02) = 0.001% QG1 VAL 40 - HB ILE 101 13.40 +/- 4.09 0.781% * 0.0873% (0.68 1.0 0.02 0.02) = 0.001% HG LEU 74 - HB ILE 101 15.12 +/- 4.47 0.453% * 0.1199% (0.94 1.0 0.02 0.02) = 0.001% QD1 ILE 19 - HB ILE 101 12.65 +/- 2.36 0.578% * 0.0185% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 1898 (4.98, 1.96, 35.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1899 (1.99, 1.96, 35.77 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1909 (2.23, 2.25, 35.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1911 (8.83, 1.85, 34.49 ppm): 9 chemical-shift based assignments, quality = 0.754, support = 5.08, residual support = 41.5: O HN LYS+ 60 - HB3 LYS+ 60 3.59 +/- 0.36 68.896% * 96.9348% (0.75 10.0 5.10 41.67) = 99.601% kept HN LYS+ 60 - HB2 LYS+ 66 11.35 +/- 4.00 14.406% * 1.2900% (0.86 1.0 0.23 0.02) = 0.277% kept HN ASN 57 - HB3 LYS+ 60 9.83 +/- 2.00 5.045% * 1.5043% (0.48 1.0 0.49 0.02) = 0.113% kept HN ASN 57 - HB2 LYS+ 66 13.46 +/- 4.98 3.753% * 0.0695% (0.54 1.0 0.02 0.02) = 0.004% HN LYS+ 32 - HB2 LYS+ 66 15.74 +/- 4.45 2.228% * 0.0843% (0.66 1.0 0.02 0.02) = 0.003% HN LYS+ 32 - HB3 LYS+ 60 17.76 +/- 3.58 1.100% * 0.0742% (0.58 1.0 0.02 0.02) = 0.001% HN LYS+ 60 - HB3 LYS+ 72 17.77 +/- 6.15 1.773% * 0.0179% (0.14 1.0 0.02 0.02) = 0.000% HN ASN 57 - HB3 LYS+ 72 19.72 +/- 6.62 1.895% * 0.0113% (0.09 1.0 0.02 0.02) = 0.000% HN LYS+ 32 - HB3 LYS+ 72 19.32 +/- 4.70 0.903% * 0.0137% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 1912 (4.43, 1.66, 34.55 ppm): 18 chemical-shift based assignments, quality = 0.616, support = 2.82, residual support = 19.2: O HA LYS+ 66 - HB3 LYS+ 66 2.69 +/- 0.21 73.806% * 98.8044% (0.62 10.0 2.82 19.21) = 99.972% kept HA LYS+ 111 - HB3 LYS+ 66 13.00 +/- 4.25 5.891% * 0.1438% (0.90 1.0 0.02 0.02) = 0.012% HB THR 24 - HB3 LYS+ 66 18.58 +/- 5.42 1.712% * 0.1435% (0.89 1.0 0.02 0.02) = 0.003% HA LYS+ 66 - HB3 MET 97 13.85 +/- 4.44 2.111% * 0.0938% (0.58 1.0 0.02 0.02) = 0.003% HA GLU- 50 - HB3 LYS+ 66 12.91 +/- 4.20 4.297% * 0.0400% (0.25 1.0 0.02 0.02) = 0.002% HA MET 118 - HB3 LYS+ 66 13.66 +/- 4.35 1.960% * 0.0645% (0.40 1.0 0.02 0.02) = 0.002% HB THR 24 - HB3 MET 97 15.17 +/- 2.97 0.625% * 0.1363% (0.85 1.0 0.02 0.02) = 0.001% HA PRO 112 - HB3 LYS+ 66 11.95 +/- 3.52 2.944% * 0.0285% (0.18 1.0 0.02 0.02) = 0.001% HA PRO 116 - HB3 LYS+ 66 13.50 +/- 4.30 1.705% * 0.0359% (0.22 1.0 0.02 0.02) = 0.001% HA PRO 86 - HB3 LYS+ 66 16.37 +/- 3.97 1.154% * 0.0444% (0.28 1.0 0.02 0.02) = 0.001% HA LYS+ 111 - HB3 MET 97 18.22 +/- 3.05 0.317% * 0.1366% (0.85 1.0 0.02 0.02) = 0.001% HA PRO 86 - HB3 MET 97 15.87 +/- 4.00 0.739% * 0.0422% (0.26 1.0 0.02 0.02) = 0.000% HA HIS+ 14 - HB3 MET 97 16.23 +/- 2.35 0.498% * 0.0613% (0.38 1.0 0.02 0.02) = 0.000% HA GLU- 50 - HB3 MET 97 15.42 +/- 2.63 0.738% * 0.0380% (0.24 1.0 0.02 0.02) = 0.000% HA MET 118 - HB3 MET 97 19.15 +/- 5.27 0.398% * 0.0613% (0.38 1.0 0.02 0.02) = 0.000% HA HIS+ 14 - HB3 LYS+ 66 21.11 +/- 5.42 0.348% * 0.0645% (0.40 1.0 0.02 0.02) = 0.000% HA PRO 116 - HB3 MET 97 19.11 +/- 4.34 0.384% * 0.0341% (0.21 1.0 0.02 0.02) = 0.000% HA PRO 112 - HB3 MET 97 17.76 +/- 3.05 0.371% * 0.0270% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 1913 (4.37, 1.85, 34.50 ppm): 18 chemical-shift based assignments, quality = 0.805, support = 3.96, residual support = 40.6: O T HA LYS+ 60 - HB3 LYS+ 60 2.84 +/- 0.17 48.691% * 78.2413% (0.80 10.0 10.00 4.02 41.67) = 96.275% kept HB THR 61 - HB3 LYS+ 60 5.75 +/- 0.81 7.184% * 14.3666% (0.87 1.0 1.00 3.40 18.52) = 2.608% kept T HA LYS+ 60 - HB2 LYS+ 66 12.03 +/- 4.31 5.830% * 3.3476% (0.89 1.0 10.00 0.08 0.02) = 0.493% kept HB THR 61 - HB2 LYS+ 66 9.81 +/- 2.63 8.260% * 1.6844% (0.96 1.0 1.00 0.36 0.02) = 0.352% kept T HA TRP 51 - HB2 LYS+ 66 13.03 +/- 5.35 10.215% * 0.8858% (0.91 1.0 10.00 0.02 0.02) = 0.229% kept T HA TRP 51 - HB3 LYS+ 60 11.48 +/- 2.68 1.409% * 0.8018% (0.82 1.0 10.00 0.02 0.02) = 0.029% HA ASN 57 - HB3 LYS+ 60 9.28 +/- 2.44 10.860% * 0.0131% (0.13 1.0 1.00 0.02 0.02) = 0.004% HA ALA 37 - HB2 LYS+ 66 17.43 +/- 3.97 1.075% * 0.0782% (0.80 1.0 1.00 0.02 0.02) = 0.002% HA SER 27 - HB3 LYS+ 60 17.05 +/- 4.63 1.209% * 0.0679% (0.70 1.0 1.00 0.02 0.02) = 0.002% HA2 GLY 26 - HB2 LYS+ 66 16.64 +/- 5.60 0.894% * 0.0904% (0.93 1.0 1.00 0.02 0.02) = 0.002% HA2 GLY 26 - HB3 LYS+ 60 15.75 +/- 4.26 0.931% * 0.0818% (0.84 1.0 1.00 0.02 0.02) = 0.002% HA SER 27 - HB2 LYS+ 66 17.69 +/- 4.95 0.482% * 0.0750% (0.77 1.0 1.00 0.02 0.02) = 0.001% HA ALA 91 - HB2 LYS+ 66 18.78 +/- 5.88 0.562% * 0.0530% (0.54 1.0 1.00 0.02 0.02) = 0.001% HA ASN 57 - HB2 LYS+ 66 13.30 +/- 4.98 1.462% * 0.0144% (0.15 1.0 1.00 0.02 0.02) = 0.001% HA ALA 37 - HB3 LYS+ 60 20.22 +/- 3.74 0.246% * 0.0708% (0.73 1.0 1.00 0.02 0.02) = 0.000% HA SER 88 - HB2 LYS+ 66 18.23 +/- 4.58 0.367% * 0.0420% (0.43 1.0 1.00 0.02 0.02) = 0.000% HA ALA 91 - HB3 LYS+ 60 23.95 +/- 4.61 0.163% * 0.0480% (0.49 1.0 1.00 0.02 0.02) = 0.000% HA SER 88 - HB3 LYS+ 60 23.57 +/- 4.55 0.158% * 0.0380% (0.39 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 1914 (2.24, 1.67, 34.43 ppm): 38 chemical-shift based assignments, quality = 0.328, support = 1.81, residual support = 5.81: O HG3 MET 97 - HB3 MET 97 2.51 +/- 0.23 54.228% * 89.3547% (0.32 10.0 1.82 5.86) = 99.221% kept HG2 PRO 112 - HB3 LYS+ 66 9.45 +/- 3.90 9.583% * 2.7714% (0.92 1.0 0.20 0.02) = 0.544% kept HG3 GLU- 18 - HB3 MET 97 8.73 +/- 2.25 4.279% * 1.5777% (0.50 1.0 0.21 0.02) = 0.138% kept HA1 GLY 58 - HB3 LYS+ 66 12.29 +/- 4.89 4.135% * 0.1153% (0.38 1.0 0.02 0.02) = 0.010% HG2 GLU- 64 - HB3 LYS+ 66 8.50 +/- 1.66 2.265% * 0.2096% (0.70 1.0 0.02 0.02) = 0.010% HG3 MET 97 - HB3 LYS+ 66 14.99 +/- 5.16 4.252% * 0.0954% (0.32 1.0 0.02 0.02) = 0.008% HB3 PRO 52 - HB3 LYS+ 66 16.35 +/- 5.65 1.406% * 0.2240% (0.74 1.0 0.02 0.02) = 0.006% HB2 GLU- 50 - HB3 LYS+ 66 12.14 +/- 3.62 2.458% * 0.1254% (0.42 1.0 0.02 0.02) = 0.006% HG3 GLU- 109 - HB3 MET 97 19.08 +/- 5.91 0.962% * 0.2195% (0.73 1.0 0.02 0.02) = 0.004% HG3 GLU- 109 - HB3 LYS+ 66 15.73 +/- 5.59 0.985% * 0.2138% (0.71 1.0 0.02 0.02) = 0.004% HB3 ASN 15 - HB3 MET 97 13.30 +/- 2.98 0.797% * 0.2576% (0.85 1.0 0.02 0.02) = 0.004% HG3 GLU- 64 - HB3 LYS+ 66 8.76 +/- 1.18 1.716% * 0.1188% (0.39 1.0 0.02 0.02) = 0.004% HB3 PRO 35 - HB3 MET 97 13.23 +/- 2.49 0.609% * 0.2521% (0.84 1.0 0.02 0.02) = 0.003% HG3 GLU- 107 - HB3 LYS+ 66 17.61 +/- 5.63 1.067% * 0.1254% (0.42 1.0 0.02 0.02) = 0.003% HG3 GLU- 56 - HB3 LYS+ 66 16.49 +/- 5.41 0.456% * 0.2791% (0.93 1.0 0.02 0.02) = 0.003% HG2 GLU- 56 - HB3 LYS+ 66 16.59 +/- 5.42 0.443% * 0.2700% (0.90 1.0 0.02 0.02) = 0.002% HG3 GLN 102 - HB3 LYS+ 66 15.06 +/- 5.09 0.652% * 0.1810% (0.60 1.0 0.02 0.02) = 0.002% HG3 GLU- 107 - HB3 MET 97 20.97 +/- 5.23 0.868% * 0.1288% (0.43 1.0 0.02 0.02) = 0.002% HG3 GLU- 10 - HB3 MET 97 17.39 +/- 4.81 0.372% * 0.2816% (0.93 1.0 0.02 0.02) = 0.002% HG2 PRO 112 - HB3 MET 97 15.81 +/- 2.91 0.312% * 0.2862% (0.95 1.0 0.02 0.02) = 0.002% HB3 ASN 15 - HB3 LYS+ 66 18.92 +/- 5.25 0.355% * 0.2509% (0.83 1.0 0.02 0.02) = 0.002% HG2 GLU- 64 - HB3 MET 97 16.85 +/- 4.47 0.381% * 0.2152% (0.71 1.0 0.02 0.02) = 0.002% HG3 GLU- 18 - HB3 LYS+ 66 15.73 +/- 4.93 0.555% * 0.1472% (0.49 1.0 0.02 0.02) = 0.002% HB3 PRO 35 - HB3 LYS+ 66 18.46 +/- 3.79 0.332% * 0.2455% (0.81 1.0 0.02 0.02) = 0.002% HB2 GLU- 50 - HB3 MET 97 15.30 +/- 2.79 0.568% * 0.1288% (0.43 1.0 0.02 0.02) = 0.001% HG2 GLU- 56 - HB3 MET 97 19.54 +/- 3.95 0.258% * 0.2772% (0.92 1.0 0.02 0.02) = 0.001% HB VAL 80 - HB3 LYS+ 66 11.82 +/- 3.48 1.862% * 0.0379% (0.13 1.0 0.02 0.02) = 0.001% HB3 PRO 52 - HB3 MET 97 19.54 +/- 3.26 0.285% * 0.2300% (0.76 1.0 0.02 0.02) = 0.001% HG3 GLU- 56 - HB3 MET 97 19.66 +/- 3.92 0.223% * 0.2866% (0.95 1.0 0.02 0.02) = 0.001% HA1 GLY 58 - HB3 MET 97 15.23 +/- 2.76 0.512% * 0.1184% (0.39 1.0 0.02 0.02) = 0.001% HG3 GLU- 64 - HB3 MET 97 16.73 +/- 4.10 0.418% * 0.1220% (0.40 1.0 0.02 0.02) = 0.001% HB VAL 80 - HB3 MET 97 15.10 +/- 4.66 1.269% * 0.0389% (0.13 1.0 0.02 0.02) = 0.001% HG3 GLU- 10 - HB3 LYS+ 66 22.13 +/- 5.10 0.144% * 0.2742% (0.91 1.0 0.02 0.02) = 0.001% HG3 GLN 102 - HB3 MET 97 16.73 +/- 1.55 0.209% * 0.1858% (0.62 1.0 0.02 0.02) = 0.001% HG3 GLU- 54 - HB3 LYS+ 66 18.42 +/- 5.64 0.333% * 0.1050% (0.35 1.0 0.02 0.02) = 0.001% HG3 MET 126 - HB3 LYS+ 66 19.04 +/- 4.66 0.253% * 0.0698% (0.23 1.0 0.02 0.02) = 0.000% HG3 GLU- 54 - HB3 MET 97 20.55 +/- 3.57 0.135% * 0.1078% (0.36 1.0 0.02 0.02) = 0.000% HG3 MET 126 - HB3 MET 97 27.04 +/- 4.41 0.064% * 0.0716% (0.24 1.0 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 1915 (2.14, 2.36, 34.32 ppm): 14 chemical-shift based assignments, quality = 0.26, support = 3.8, residual support = 30.3: O HB3 LYS+ 78 - HB2 LYS+ 78 1.75 +/- 0.00 93.832% * 97.8331% (0.26 10.0 1.00 3.80 30.34) = 99.991% kept T HB2 ASP- 28 - HB2 LYS+ 78 18.60 +/- 5.12 0.265% * 1.2773% (0.34 1.0 10.00 0.02 0.02) = 0.004% HB3 GLU- 75 - HB2 LYS+ 78 8.13 +/- 1.72 2.381% * 0.0980% (0.26 1.0 1.00 0.02 0.02) = 0.003% HG3 GLU- 64 - HB2 LYS+ 78 16.44 +/- 5.97 0.673% * 0.1260% (0.33 1.0 1.00 0.02 0.02) = 0.001% HG2 GLU- 64 - HB2 LYS+ 78 16.56 +/- 5.79 0.589% * 0.0925% (0.25 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 112 - HB2 LYS+ 78 14.47 +/- 4.90 0.419% * 0.1171% (0.31 1.0 1.00 0.02 0.02) = 0.001% HG2 GLU- 45 - HB2 LYS+ 78 17.32 +/- 4.34 0.246% * 0.1069% (0.28 1.0 1.00 0.02 0.02) = 0.000% HB VAL 105 - HB2 LYS+ 78 21.85 +/- 7.34 0.239% * 0.0828% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB VAL 47 - HB2 LYS+ 78 16.85 +/- 4.20 0.202% * 0.0776% (0.21 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HB2 LYS+ 78 17.50 +/- 6.27 0.324% * 0.0319% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 43 - HB2 LYS+ 78 14.57 +/- 3.91 0.391% * 0.0253% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB VAL 87 - HB2 LYS+ 78 15.53 +/- 2.79 0.185% * 0.0480% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 35 - HB2 LYS+ 78 18.55 +/- 4.32 0.136% * 0.0579% (0.15 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 104 - HB2 LYS+ 78 21.17 +/- 6.01 0.118% * 0.0253% (0.07 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 1916 (1.68, 1.85, 34.48 ppm): 24 chemical-shift based assignments, quality = 0.301, support = 2.44, residual support = 19.2: O HB3 LYS+ 66 - HB2 LYS+ 66 1.75 +/- 0.00 78.769% * 95.0224% (0.30 10.0 1.00 2.44 19.21) = 99.917% kept HD3 LYS+ 55 - HB3 LYS+ 60 11.96 +/- 4.40 9.962% * 0.2570% (0.81 1.0 1.00 0.02 0.02) = 0.034% T HB ILE 100 - HB3 LYS+ 60 13.36 +/- 4.53 2.337% * 0.9733% (0.31 1.0 10.00 0.02 0.02) = 0.030% T HB ILE 100 - HB2 LYS+ 66 13.72 +/- 4.50 0.428% * 1.0455% (0.33 1.0 10.00 0.02 0.02) = 0.006% HB3 LYS+ 66 - HB3 LYS+ 60 12.39 +/- 4.18 2.163% * 0.0885% (0.28 1.0 1.00 0.02 0.02) = 0.003% HG3 ARG+ 84 - HB2 LYS+ 66 12.73 +/- 3.99 0.653% * 0.1914% (0.61 1.0 1.00 0.02 0.02) = 0.002% HB3 LYS+ 81 - HB2 LYS+ 66 14.92 +/- 4.61 0.503% * 0.2023% (0.64 1.0 1.00 0.02 0.02) = 0.001% HB3 MET 97 - HB2 LYS+ 66 14.50 +/- 4.80 0.705% * 0.1356% (0.43 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 55 - HB2 LYS+ 66 15.58 +/- 4.92 0.300% * 0.2761% (0.87 1.0 1.00 0.02 0.02) = 0.001% HG13 ILE 19 - HB2 LYS+ 66 15.45 +/- 3.74 0.262% * 0.2780% (0.88 1.0 1.00 0.02 0.02) = 0.001% HG13 ILE 19 - HB3 LYS+ 60 17.57 +/- 3.08 0.125% * 0.2588% (0.82 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 84 - HB3 LYS+ 60 19.39 +/- 4.31 0.162% * 0.1781% (0.56 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 97 - HB3 LYS+ 60 17.08 +/- 3.80 0.219% * 0.1262% (0.40 1.0 1.00 0.02 0.02) = 0.000% T HB ILE 100 - HB3 LYS+ 72 19.67 +/- 4.90 0.122% * 0.2081% (0.07 1.0 10.00 0.02 0.02) = 0.000% HG3 ARG+ 84 - HB3 LYS+ 72 12.65 +/- 3.41 0.665% * 0.0381% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 126 - HB2 LYS+ 66 19.40 +/- 4.79 0.148% * 0.1577% (0.50 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 81 - HB3 LYS+ 60 20.56 +/- 5.58 0.122% * 0.1883% (0.60 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 66 - HB3 LYS+ 72 9.67 +/- 2.54 0.944% * 0.0189% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 97 - HB3 LYS+ 72 18.46 +/- 5.60 0.518% * 0.0270% (0.09 1.0 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HB3 LYS+ 72 19.07 +/- 4.48 0.181% * 0.0553% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 126 - HB3 LYS+ 72 14.99 +/- 4.78 0.319% * 0.0314% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 81 - HB3 LYS+ 72 15.43 +/- 3.57 0.248% * 0.0403% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 126 - HB3 LYS+ 60 25.87 +/- 6.80 0.058% * 0.1468% (0.47 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 55 - HB3 LYS+ 72 21.79 +/- 5.83 0.088% * 0.0550% (0.17 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 1917 (1.67, 1.66, 34.47 ppm): 2 diagonal assignments: HB3 MET 97 - HB3 MET 97 (0.81) kept HB3 LYS+ 66 - HB3 LYS+ 66 (0.79) kept Peak 1918 (1.51, 1.86, 34.37 ppm): 20 chemical-shift based assignments, quality = 0.382, support = 4.07, residual support = 42.0: O HB2 LYS+ 72 - HB3 LYS+ 72 1.75 +/- 0.00 70.253% * 49.1901% (0.38 10.0 3.73 42.05) = 77.089% kept O HG3 LYS+ 72 - HB3 LYS+ 72 2.71 +/- 0.24 20.460% * 50.1838% (0.39 10.0 5.19 42.05) = 22.904% kept HB2 LYS+ 72 - HB2 LYS+ 66 11.30 +/- 2.78 0.538% * 0.0765% (0.59 1.0 0.02 0.02) = 0.001% HD3 LYS+ 108 - HB2 LYS+ 66 16.53 +/- 5.03 0.471% * 0.0720% (0.56 1.0 0.02 0.02) = 0.001% HG3 LYS+ 72 - HB3 LYS+ 60 18.73 +/- 6.19 0.542% * 0.0609% (0.47 1.0 0.02 0.02) = 0.001% QB ALA 70 - HB3 LYS+ 72 5.57 +/- 0.81 2.709% * 0.0112% (0.09 1.0 0.02 2.41) = 0.001% HG3 LYS+ 72 - HB2 LYS+ 66 12.02 +/- 2.67 0.379% * 0.0780% (0.60 1.0 0.02 0.02) = 0.001% HD3 LYS+ 108 - HB VAL 94 23.18 +/- 6.78 1.012% * 0.0269% (0.21 1.0 0.02 0.02) = 0.001% HD3 LYS+ 108 - HB3 LYS+ 72 18.35 +/- 5.81 0.377% * 0.0463% (0.36 1.0 0.02 0.02) = 0.000% HB2 LYS+ 72 - HB3 LYS+ 60 18.12 +/- 6.16 0.227% * 0.0597% (0.46 1.0 0.02 0.02) = 0.000% HB2 LYS+ 72 - HB VAL 94 19.58 +/- 7.83 0.441% * 0.0286% (0.22 1.0 0.02 0.02) = 0.000% HB3 LYS+ 44 - HB3 LYS+ 60 11.95 +/- 3.29 0.649% * 0.0120% (0.09 1.0 0.02 0.02) = 0.000% HG3 LYS+ 72 - HB VAL 94 20.65 +/- 8.21 0.229% * 0.0292% (0.23 1.0 0.02 0.02) = 0.000% HB3 LYS+ 44 - HB2 LYS+ 66 11.27 +/- 3.02 0.424% * 0.0154% (0.12 1.0 0.02 0.02) = 0.000% HD3 LYS+ 108 - HB3 LYS+ 60 19.46 +/- 4.52 0.102% * 0.0562% (0.43 1.0 0.02 0.02) = 0.000% QB ALA 70 - HB3 LYS+ 60 17.39 +/- 5.05 0.337% * 0.0135% (0.10 1.0 0.02 0.02) = 0.000% QB ALA 70 - HB2 LYS+ 66 11.90 +/- 1.22 0.253% * 0.0174% (0.13 1.0 0.02 0.02) = 0.000% HB3 LYS+ 44 - HB VAL 94 15.76 +/- 3.70 0.307% * 0.0058% (0.04 1.0 0.02 0.02) = 0.000% HB3 LYS+ 44 - HB3 LYS+ 72 17.28 +/- 4.33 0.142% * 0.0099% (0.08 1.0 0.02 0.02) = 0.000% QB ALA 70 - HB VAL 94 18.04 +/- 5.64 0.147% * 0.0065% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 1919 (1.11, 1.85, 34.53 ppm): 10 chemical-shift based assignments, quality = 0.779, support = 2.84, residual support = 18.3: QG2 THR 61 - HB3 LYS+ 60 4.06 +/- 0.67 41.081% * 93.6381% (0.78 2.87 18.52) = 98.913% kept QG2 THR 95 - HB2 LYS+ 66 13.79 +/- 4.87 10.977% * 1.3701% (0.13 0.24 0.02) = 0.387% kept QG2 THR 61 - HB2 LYS+ 66 9.12 +/- 3.01 15.216% * 0.6068% (0.73 0.02 0.02) = 0.237% kept QG2 THR 79 - HB2 LYS+ 66 11.46 +/- 4.14 12.501% * 0.6302% (0.76 0.02 0.02) = 0.203% kept QG2 THR 79 - HB3 LYS+ 60 16.38 +/- 4.62 1.938% * 2.5498% (0.81 0.08 0.02) = 0.127% kept HD3 LYS+ 111 - HB3 LYS+ 60 17.94 +/- 6.94 10.279% * 0.3208% (0.39 0.02 0.02) = 0.085% HD3 LYS+ 111 - HB2 LYS+ 66 13.36 +/- 4.80 3.344% * 0.2987% (0.36 0.02 0.02) = 0.026% HG3 LYS+ 32 - HB2 LYS+ 66 15.46 +/- 4.33 1.696% * 0.2242% (0.27 0.02 0.02) = 0.010% HG3 LYS+ 32 - HB3 LYS+ 60 17.37 +/- 4.34 1.076% * 0.2409% (0.29 0.02 0.02) = 0.007% QG2 THR 95 - HB3 LYS+ 60 16.34 +/- 3.31 1.891% * 0.1204% (0.14 0.02 0.02) = 0.006% Distance limit 4.21 A violated in 0 structures by 0.04 A, kept. Peak 1920 (1.10, 1.67, 34.54 ppm): 8 chemical-shift based assignments, quality = 0.398, support = 1.49, residual support = 2.65: QG2 THR 95 - HB3 MET 97 3.47 +/- 0.95 56.126% * 78.3315% (0.39 1.56 2.79) = 94.727% kept QG2 THR 61 - HB3 LYS+ 66 9.58 +/- 2.85 14.855% * 14.0052% (0.45 0.24 0.02) = 4.483% kept QG2 THR 79 - HB3 LYS+ 66 11.27 +/- 3.60 5.625% * 2.3443% (0.92 0.02 0.02) = 0.284% kept QG2 THR 95 - HB3 LYS+ 66 13.60 +/- 4.83 13.595% * 0.9659% (0.38 0.02 0.02) = 0.283% kept QG2 THR 79 - HB3 MET 97 13.45 +/- 3.38 2.279% * 2.4296% (0.96 0.02 0.02) = 0.119% kept QG2 THR 61 - HB3 MET 97 13.72 +/- 3.19 2.550% * 1.1853% (0.47 0.02 0.02) = 0.065% HD3 LYS+ 111 - HB3 LYS+ 66 13.35 +/- 4.77 4.287% * 0.3625% (0.14 0.02 0.02) = 0.033% HD3 LYS+ 111 - HB3 MET 97 17.92 +/- 2.74 0.683% * 0.3757% (0.15 0.02 0.02) = 0.006% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 1921 (0.90, 1.66, 34.53 ppm): 20 chemical-shift based assignments, quality = 0.918, support = 2.91, residual support = 9.09: QD1 LEU 67 - HB3 LYS+ 66 4.79 +/- 0.90 20.615% * 76.5211% (0.94 3.19 10.07) = 90.211% kept QG2 VAL 40 - HB3 MET 97 9.64 +/- 2.96 8.865% * 8.0707% (0.96 0.33 0.02) = 4.091% kept QG1 VAL 47 - HB3 MET 97 9.17 +/- 3.04 7.940% * 5.7530% (0.95 0.24 0.02) = 2.612% kept HG12 ILE 68 - HB3 LYS+ 66 6.91 +/- 1.26 7.959% * 4.2938% (0.19 0.87 0.02) = 1.954% kept QG2 VAL 40 - HB3 LYS+ 66 11.14 +/- 3.57 8.414% * 0.4973% (0.97 0.02 0.02) = 0.239% kept QG1 VAL 47 - HB3 LYS+ 66 10.52 +/- 2.99 7.524% * 0.4929% (0.96 0.02 0.02) = 0.212% kept QG1 VAL 80 - HB3 LYS+ 66 10.07 +/- 3.23 8.793% * 0.4154% (0.81 0.02 0.02) = 0.209% kept QD1 LEU 67 - HB3 MET 97 12.38 +/- 3.59 2.803% * 0.4757% (0.93 0.02 0.02) = 0.076% QG2 VAL 87 - HB3 MET 97 13.57 +/- 3.10 2.161% * 0.4929% (0.96 0.02 0.02) = 0.061% QG1 VAL 80 - HB3 MET 97 12.72 +/- 3.61 2.455% * 0.4117% (0.80 0.02 0.02) = 0.058% QG2 VAL 80 - HB3 MET 97 12.59 +/- 4.10 5.990% * 0.1681% (0.33 0.02 0.02) = 0.058% QG2 VAL 80 - HB3 LYS+ 66 10.15 +/- 3.11 4.519% * 0.1696% (0.33 0.02 0.02) = 0.044% HG3 LYS+ 117 - HB3 LYS+ 66 14.82 +/- 3.75 1.482% * 0.4590% (0.89 0.02 0.02) = 0.039% HG3 LYS+ 117 - HB3 MET 97 19.24 +/- 6.91 1.443% * 0.4550% (0.89 0.02 0.02) = 0.038% QG2 VAL 125 - HB3 LYS+ 66 13.03 +/- 3.25 2.571% * 0.2420% (0.47 0.02 0.02) = 0.036% QG2 VAL 87 - HB3 LYS+ 66 15.09 +/- 3.25 0.933% * 0.4973% (0.97 0.02 0.02) = 0.027% HG12 ILE 68 - HB3 MET 97 16.63 +/- 6.14 3.712% * 0.0976% (0.19 0.02 0.02) = 0.021% HG3 LYS+ 110 - HB3 LYS+ 66 16.02 +/- 4.78 1.071% * 0.1240% (0.24 0.02 0.02) = 0.008% QG2 VAL 125 - HB3 MET 97 20.13 +/- 2.85 0.364% * 0.2399% (0.47 0.02 0.02) = 0.005% HG3 LYS+ 110 - HB3 MET 97 19.60 +/- 3.54 0.385% * 0.1229% (0.24 0.02 0.02) = 0.003% Distance limit 4.67 A violated in 0 structures by 0.04 A, kept. Peak 1922 (8.59, 1.88, 34.05 ppm): 8 chemical-shift based assignments, quality = 0.258, support = 4.96, residual support = 20.2: HN VAL 73 - HB3 LYS+ 72 3.52 +/- 0.50 59.982% * 77.1416% (0.25 5.27 21.50) = 93.314% kept HN LYS+ 20 - HB VAL 94 7.95 +/- 2.20 15.841% * 20.2031% (0.45 0.75 1.48) = 6.454% kept HN VAL 73 - HB VAL 94 18.13 +/- 8.38 8.136% * 0.4684% (0.39 0.02 0.68) = 0.077% HN VAL 80 - HB VAL 94 15.29 +/- 5.66 5.657% * 0.5595% (0.47 0.02 0.02) = 0.064% HN THR 39 - HB VAL 94 12.70 +/- 3.87 3.786% * 0.5785% (0.48 0.02 0.02) = 0.044% HN VAL 80 - HB3 LYS+ 72 13.21 +/- 3.52 4.513% * 0.3500% (0.29 0.02 0.02) = 0.032% HN THR 39 - HB3 LYS+ 72 17.50 +/- 4.45 1.389% * 0.3619% (0.30 0.02 0.02) = 0.010% HN LYS+ 20 - HB3 LYS+ 72 18.44 +/- 4.42 0.697% * 0.3371% (0.28 0.02 0.02) = 0.005% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 1923 (8.32, 2.18, 33.96 ppm): 48 chemical-shift based assignments, quality = 0.607, support = 4.44, residual support = 38.4: O HN VAL 99 - HB VAL 99 3.32 +/- 0.46 36.645% * 93.2092% (0.61 10.0 4.46 38.57) = 99.517% kept HN VAL 99 - HG3 MET 97 7.51 +/- 1.11 6.813% * 1.0572% (0.11 1.0 1.23 1.10) = 0.210% kept HN VAL 99 - HG2 GLN 102 10.27 +/- 1.47 1.812% * 3.6917% (0.75 1.0 0.64 0.11) = 0.195% kept HN ASN 76 - HG2 GLN 102 17.56 +/- 7.05 3.929% * 0.1437% (0.94 1.0 0.02 0.14) = 0.016% HN GLU- 50 - HG2 GLN 102 10.97 +/- 3.99 4.781% * 0.0932% (0.61 1.0 0.02 0.02) = 0.013% HN GLU- 50 - HB VAL 99 10.21 +/- 3.70 4.763% * 0.0753% (0.49 1.0 0.02 0.02) = 0.010% HN ASN 76 - HG2 GLN 16 16.02 +/- 5.96 1.264% * 0.0979% (0.64 1.0 0.02 0.02) = 0.004% HN ASN 76 - HB3 LYS+ 78 7.22 +/- 1.07 5.439% * 0.0215% (0.14 1.0 0.02 0.02) = 0.003% HN GLY 114 - HG2 GLN 16 19.38 +/- 7.70 1.148% * 0.0972% (0.63 1.0 0.02 0.02) = 0.003% HN ASN 76 - HB VAL 99 14.81 +/- 3.51 0.832% * 0.1161% (0.76 1.0 0.02 0.02) = 0.003% HN GLY 114 - HG2 GLN 102 18.57 +/- 5.90 0.562% * 0.1428% (0.93 1.0 0.02 0.02) = 0.002% HN ALA 91 - HG2 GLN 16 11.52 +/- 4.31 2.900% * 0.0273% (0.18 1.0 0.02 0.02) = 0.002% HN ASN 76 - HG3 GLN 16 15.81 +/- 6.08 1.954% * 0.0395% (0.26 1.0 0.02 0.02) = 0.002% HN GLY 114 - HG3 GLN 16 18.95 +/- 7.71 1.859% * 0.0393% (0.26 1.0 0.02 0.02) = 0.002% HN GLY 114 - HG2 MET 126 17.84 +/- 5.73 0.681% * 0.1050% (0.68 1.0 0.02 0.02) = 0.002% HN ASN 76 - HG2 MET 126 18.45 +/- 3.05 0.384% * 0.1057% (0.69 1.0 0.02 0.02) = 0.001% HN GLU- 50 - HG2 GLN 16 19.44 +/- 4.68 0.629% * 0.0635% (0.41 1.0 0.02 0.02) = 0.001% HN ALA 91 - HB3 LYS+ 78 15.63 +/- 6.51 6.635% * 0.0060% (0.04 1.0 0.02 0.02) = 0.001% HN ALA 91 - HG3 GLN 16 11.54 +/- 4.54 3.549% * 0.0110% (0.07 1.0 0.02 0.02) = 0.001% HN GLY 114 - HB VAL 99 18.14 +/- 3.04 0.331% * 0.1154% (0.75 1.0 0.02 0.02) = 0.001% HN GLY 114 - HG3 MET 126 17.23 +/- 5.81 0.994% * 0.0355% (0.23 1.0 0.02 0.02) = 0.001% HN VAL 99 - HG2 GLN 16 17.47 +/- 2.33 0.321% * 0.0785% (0.51 1.0 0.02 0.02) = 0.001% HN GLY 114 - HB3 LYS+ 78 17.81 +/- 5.06 1.141% * 0.0213% (0.14 1.0 0.02 0.02) = 0.001% HN GLU- 109 - HB VAL 99 16.00 +/- 4.51 1.069% * 0.0204% (0.13 1.0 0.02 0.02) = 0.001% HN ASN 76 - HG3 MET 126 17.89 +/- 3.48 0.543% * 0.0358% (0.23 1.0 0.02 0.02) = 0.001% HN ALA 91 - HB VAL 99 16.89 +/- 3.45 0.576% * 0.0324% (0.21 1.0 0.02 0.02) = 0.001% HN GLU- 109 - HG2 GLN 102 14.60 +/- 3.28 0.640% * 0.0252% (0.16 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HG3 GLN 16 19.19 +/- 4.16 0.504% * 0.0256% (0.17 1.0 0.02 0.02) = 0.000% HN GLU- 109 - HG2 MET 126 20.90 +/- 6.23 0.610% * 0.0186% (0.12 1.0 0.02 0.02) = 0.000% HN ASN 76 - HG3 MET 97 15.58 +/- 2.38 0.520% * 0.0214% (0.14 1.0 0.02 0.02) = 0.000% HN VAL 99 - HG3 GLN 16 17.03 +/- 2.39 0.344% * 0.0317% (0.21 1.0 0.02 0.02) = 0.000% HN VAL 99 - HB3 LYS+ 78 17.75 +/- 4.48 0.587% * 0.0172% (0.11 1.0 0.02 0.02) = 0.000% HN ALA 91 - HG2 GLN 102 23.96 +/- 4.60 0.246% * 0.0401% (0.26 1.0 0.02 0.02) = 0.000% HN VAL 99 - HG2 MET 126 26.73 +/- 4.96 0.116% * 0.0848% (0.55 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HB3 LYS+ 78 18.78 +/- 5.01 0.695% * 0.0139% (0.09 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HG2 MET 126 26.75 +/- 5.44 0.136% * 0.0685% (0.45 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HG3 MET 97 14.74 +/- 2.78 0.659% * 0.0139% (0.09 1.0 0.02 0.02) = 0.000% HN GLY 114 - HG3 MET 97 20.08 +/- 2.61 0.267% * 0.0213% (0.14 1.0 0.02 0.02) = 0.000% HN ALA 91 - HG3 MET 97 13.17 +/- 1.94 0.746% * 0.0060% (0.04 1.0 0.02 0.02) = 0.000% HN GLU- 109 - HG3 MET 126 20.44 +/- 6.28 0.688% * 0.0063% (0.04 1.0 0.02 0.02) = 0.000% HN ALA 91 - HG2 MET 126 26.60 +/- 6.48 0.133% * 0.0295% (0.19 1.0 0.02 0.02) = 0.000% HN GLU- 109 - HG2 GLN 16 23.58 +/- 6.37 0.195% * 0.0172% (0.11 1.0 0.02 0.02) = 0.000% HN VAL 99 - HG3 MET 126 26.40 +/- 4.65 0.117% * 0.0287% (0.19 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HG3 MET 126 26.33 +/- 5.10 0.137% * 0.0232% (0.15 1.0 0.02 0.02) = 0.000% HN GLU- 109 - HG3 MET 97 20.06 +/- 5.24 0.394% * 0.0038% (0.02 1.0 0.02 0.02) = 0.000% HN ALA 91 - HG3 MET 126 26.24 +/- 6.83 0.148% * 0.0100% (0.06 1.0 0.02 0.02) = 0.000% HN GLU- 109 - HB3 LYS+ 78 20.11 +/- 5.98 0.381% * 0.0038% (0.02 1.0 0.02 0.02) = 0.000% HN GLU- 109 - HG3 GLN 16 23.13 +/- 6.19 0.188% * 0.0069% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 1924 (8.22, 1.85, 33.99 ppm): 22 chemical-shift based assignments, quality = 0.93, support = 4.07, residual support = 66.3: O HN VAL 94 - HB VAL 94 2.58 +/- 0.54 69.920% * 98.7728% (0.93 10.0 4.07 66.32) = 99.977% kept HN ALA 11 - HB VAL 94 12.75 +/- 4.20 4.668% * 0.0855% (0.80 1.0 0.02 0.02) = 0.006% HN LEU 67 - HB3 LYS+ 72 8.72 +/- 1.86 4.173% * 0.0467% (0.44 1.0 0.02 0.33) = 0.003% HN GLU- 12 - HB VAL 94 12.65 +/- 4.35 3.746% * 0.0421% (0.40 1.0 0.02 0.02) = 0.002% HN VAL 105 - HB3 LYS+ 72 19.50 +/- 6.21 1.560% * 0.0840% (0.79 1.0 0.02 0.02) = 0.002% HN GLU- 45 - HB VAL 94 15.52 +/- 3.30 1.245% * 0.0782% (0.74 1.0 0.02 0.02) = 0.001% HN LYS+ 117 - HB VAL 94 18.47 +/- 8.07 2.445% * 0.0349% (0.33 1.0 0.02 0.02) = 0.001% HN ALA 33 - HB VAL 94 8.68 +/- 2.23 3.750% * 0.0179% (0.17 1.0 0.02 0.02) = 0.001% HN LYS+ 81 - HB VAL 94 15.45 +/- 5.72 1.175% * 0.0538% (0.51 1.0 0.02 0.02) = 0.001% HN LEU 67 - HB VAL 94 16.44 +/- 5.44 0.836% * 0.0538% (0.51 1.0 0.02 0.02) = 0.001% HN LYS+ 81 - HB3 LYS+ 72 14.07 +/- 3.53 0.925% * 0.0467% (0.44 1.0 0.02 0.02) = 0.001% HN VAL 94 - HB3 LYS+ 72 19.55 +/- 7.39 0.494% * 0.0857% (0.81 1.0 0.02 0.02) = 0.001% HN GLU- 45 - HB3 LYS+ 72 17.25 +/- 3.51 0.623% * 0.0678% (0.64 1.0 0.02 0.02) = 0.001% HN SER 49 - HB3 LYS+ 72 18.36 +/- 3.29 0.534% * 0.0711% (0.67 1.0 0.02 0.02) = 0.001% HN GLY 58 - HB3 LYS+ 72 18.85 +/- 6.35 0.644% * 0.0574% (0.54 1.0 0.02 0.02) = 0.001% HN SER 49 - HB VAL 94 17.42 +/- 2.66 0.368% * 0.0820% (0.77 1.0 0.02 0.02) = 0.000% HN ALA 11 - HB3 LYS+ 72 23.02 +/- 6.86 0.384% * 0.0741% (0.70 1.0 0.02 0.02) = 0.000% HN GLU- 12 - HB3 LYS+ 72 23.06 +/- 7.17 0.760% * 0.0365% (0.34 1.0 0.02 0.02) = 0.000% HN LYS+ 117 - HB3 LYS+ 72 14.80 +/- 3.04 0.828% * 0.0303% (0.29 1.0 0.02 0.02) = 0.000% HN GLY 58 - HB VAL 94 20.81 +/- 3.45 0.252% * 0.0662% (0.62 1.0 0.02 0.02) = 0.000% HN VAL 105 - HB VAL 94 23.94 +/- 4.06 0.159% * 0.0968% (0.91 1.0 0.02 0.02) = 0.000% HN ALA 33 - HB3 LYS+ 72 20.17 +/- 5.23 0.514% * 0.0155% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 1925 (7.97, 1.87, 34.08 ppm): 6 chemical-shift based assignments, quality = 0.448, support = 4.41, residual support = 42.0: O HN LYS+ 72 - HB3 LYS+ 72 2.92 +/- 0.37 90.723% * 99.6550% (0.45 10.0 4.41 42.05) = 99.994% kept HN LEU 43 - HB VAL 94 13.14 +/- 3.11 2.677% * 0.1139% (0.51 1.0 0.02 0.02) = 0.003% HN LYS+ 72 - HB VAL 94 20.01 +/- 7.61 1.230% * 0.1214% (0.55 1.0 0.02 0.02) = 0.002% HN LEU 43 - HB3 LYS+ 72 16.88 +/- 3.60 1.013% * 0.0934% (0.42 1.0 0.02 0.02) = 0.001% HN LYS+ 72 - HB2 LYS+ 66 11.43 +/- 1.97 2.549% * 0.0084% (0.04 1.0 0.02 0.02) = 0.000% HN LEU 43 - HB2 LYS+ 66 12.05 +/- 1.95 1.808% * 0.0079% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 1926 (4.96, 2.20, 34.06 ppm): 40 chemical-shift based assignments, quality = 0.544, support = 1.5, residual support = 8.41: O HA MET 97 - HG3 MET 97 3.49 +/- 0.44 21.362% * 62.6486% (0.57 10.0 1.28 5.86) = 81.866% kept HA HIS+ 98 - HB VAL 99 4.82 +/- 0.55 10.130% * 13.2056% (0.57 1.0 2.71 19.58) = 8.183% kept HA HIS+ 98 - HG3 MET 97 6.24 +/- 0.91 6.087% * 9.1423% (0.54 1.0 1.95 5.65) = 3.404% kept HA ILE 101 - HG3 GLN 102 5.40 +/- 0.95 9.127% * 5.3729% (0.16 1.0 3.89 34.62) = 3.000% kept HA ILE 101 - HG2 GLN 102 4.91 +/- 1.11 10.791% * 2.9982% (0.18 1.0 1.93 34.62) = 1.979% kept HA ALA 33 - HG3 GLN 16 7.32 +/- 3.51 8.276% * 1.2855% (0.34 1.0 0.44 10.38) = 0.651% kept HA ILE 101 - HB VAL 99 6.14 +/- 0.59 4.284% * 2.2223% (0.34 1.0 0.75 5.04) = 0.582% kept HA MET 97 - HB VAL 99 7.11 +/- 0.78 3.302% * 1.2562% (0.59 1.0 0.25 1.10) = 0.254% kept HA ALA 33 - HG3 MET 97 9.52 +/- 3.00 3.521% * 0.1166% (0.68 1.0 0.02 0.02) = 0.025% HA SER 69 - HB VAL 99 16.77 +/- 5.55 5.931% * 0.0376% (0.22 1.0 0.02 0.02) = 0.014% HA ALA 33 - HG2 GLN 16 7.71 +/- 3.17 5.335% * 0.0412% (0.24 1.0 0.02 10.38) = 0.013% HA ALA 33 - HB VAL 99 13.87 +/- 1.94 0.448% * 0.1215% (0.71 1.0 0.02 0.02) = 0.003% HA SER 69 - HG3 GLN 16 18.31 +/- 6.55 2.411% * 0.0180% (0.10 1.0 0.02 0.02) = 0.003% HA ILE 101 - HG3 MET 97 12.68 +/- 1.30 0.553% * 0.0569% (0.33 1.0 0.02 0.02) = 0.002% HA SER 69 - HG2 MET 126 16.10 +/- 4.96 0.725% * 0.0433% (0.25 1.0 0.02 0.02) = 0.002% HA MET 97 - HG3 GLN 16 13.92 +/- 3.02 0.608% * 0.0486% (0.28 1.0 0.02 0.02) = 0.002% HA HIS+ 98 - HG2 GLN 102 12.45 +/- 1.47 0.522% * 0.0512% (0.30 1.0 0.02 0.02) = 0.002% HA HIS+ 98 - HG3 GLN 102 12.90 +/- 1.34 0.495% * 0.0454% (0.26 1.0 0.02 0.02) = 0.001% HA SER 69 - HG3 MET 126 15.57 +/- 4.76 0.644% * 0.0343% (0.20 1.0 0.02 0.02) = 0.001% HA SER 69 - HG3 MET 97 18.14 +/- 5.65 0.508% * 0.0361% (0.21 1.0 0.02 0.02) = 0.001% HA MET 97 - HG2 GLN 16 14.34 +/- 2.82 0.485% * 0.0345% (0.20 1.0 0.02 0.02) = 0.001% HA HIS+ 98 - HG3 GLN 16 15.78 +/- 2.47 0.343% * 0.0466% (0.27 1.0 0.02 0.02) = 0.001% HA SER 69 - HG2 GLN 16 18.48 +/- 6.50 1.224% * 0.0127% (0.07 1.0 0.02 0.02) = 0.001% HA MET 97 - HG2 GLN 102 16.01 +/- 1.54 0.234% * 0.0534% (0.31 1.0 0.02 0.02) = 0.001% HA HIS+ 98 - HG2 MET 126 26.89 +/- 5.34 0.106% * 0.1123% (0.65 1.0 0.02 0.02) = 0.001% HA MET 97 - HG3 GLN 102 16.45 +/- 1.49 0.226% * 0.0474% (0.28 1.0 0.02 0.02) = 0.001% HA ALA 33 - HG2 MET 126 28.23 +/- 5.62 0.072% * 0.1400% (0.81 1.0 0.02 0.02) = 0.001% HA HIS+ 98 - HG2 GLN 16 16.26 +/- 2.30 0.298% * 0.0330% (0.19 1.0 0.02 0.02) = 0.001% HA MET 97 - HG2 MET 126 27.87 +/- 5.26 0.083% * 0.1172% (0.68 1.0 0.02 0.02) = 0.001% HA SER 69 - HG2 GLN 102 19.65 +/- 6.01 0.471% * 0.0197% (0.11 1.0 0.02 0.02) = 0.001% HA ALA 33 - HG3 MET 126 27.83 +/- 5.74 0.077% * 0.1108% (0.64 1.0 0.02 0.02) = 0.001% HA HIS+ 98 - HG3 MET 126 26.55 +/- 5.08 0.093% * 0.0889% (0.52 1.0 0.02 0.02) = 0.001% HA SER 69 - HG3 GLN 102 19.82 +/- 6.07 0.466% * 0.0175% (0.10 1.0 0.02 0.02) = 0.000% HA MET 97 - HG3 MET 126 27.53 +/- 5.22 0.082% * 0.0928% (0.54 1.0 0.02 0.02) = 0.000% HA ALA 33 - HG2 GLN 102 22.00 +/- 2.05 0.098% * 0.0638% (0.37 1.0 0.02 0.02) = 0.000% HA ALA 33 - HG3 GLN 102 22.44 +/- 2.24 0.100% * 0.0566% (0.33 1.0 0.02 0.02) = 0.000% HA ILE 101 - HG2 MET 126 26.31 +/- 5.27 0.079% * 0.0683% (0.40 1.0 0.02 0.02) = 0.000% HA ILE 101 - HG3 GLN 16 20.95 +/- 2.91 0.175% * 0.0283% (0.16 1.0 0.02 0.02) = 0.000% HA ILE 101 - HG3 MET 126 26.00 +/- 4.92 0.075% * 0.0541% (0.31 1.0 0.02 0.02) = 0.000% HA ILE 101 - HG2 GLN 16 21.30 +/- 2.95 0.151% * 0.0201% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 1927 (4.79, 2.18, 34.01 ppm): 24 chemical-shift based assignments, quality = 0.369, support = 2.4, residual support = 10.8: HA ASN 15 - HG3 GLN 16 4.95 +/- 1.00 24.789% * 28.9048% (0.17 3.95 7.12) = 39.472% kept HA ASN 15 - HG2 GLN 16 4.97 +/- 0.96 24.115% * 25.5118% (0.36 1.70 7.12) = 33.891% kept HA LEU 23 - HB VAL 99 8.19 +/- 3.25 13.377% * 31.3322% (0.69 1.09 24.16) = 23.088% kept HA LEU 23 - HG2 GLN 102 11.85 +/- 4.38 6.059% * 10.0414% (0.62 0.38 0.02) = 3.352% kept HB THR 39 - HB VAL 99 14.05 +/- 3.56 2.316% * 0.2325% (0.28 0.02 0.02) = 0.030% HB THR 39 - HG3 MET 97 12.25 +/- 3.66 6.162% * 0.0549% (0.07 0.02 0.02) = 0.019% HB THR 39 - HG2 GLN 16 14.35 +/- 3.99 2.645% * 0.1276% (0.15 0.02 0.02) = 0.019% HA LEU 23 - HG3 MET 97 11.83 +/- 2.59 2.386% * 0.1359% (0.16 0.02 0.02) = 0.018% HA ASN 15 - HG3 MET 97 13.57 +/- 3.44 2.466% * 0.1291% (0.15 0.02 0.02) = 0.018% HA ASN 15 - HB VAL 99 17.62 +/- 2.39 0.571% * 0.5471% (0.65 0.02 0.02) = 0.017% HB THR 39 - HG3 GLN 16 14.35 +/- 4.19 4.021% * 0.0622% (0.07 0.02 0.02) = 0.014% HB THR 39 - HB3 LYS+ 78 13.94 +/- 6.47 5.735% * 0.0376% (0.04 0.02 0.02) = 0.012% HA LEU 23 - HB3 LYS+ 78 19.72 +/- 6.79 1.620% * 0.0932% (0.11 0.02 0.02) = 0.008% HA LEU 23 - HG2 GLN 16 20.24 +/- 2.82 0.437% * 0.3160% (0.38 0.02 0.02) = 0.008% HA ASN 15 - HG2 MET 126 27.66 +/- 7.89 0.270% * 0.4444% (0.53 0.02 0.02) = 0.007% HA ASN 15 - HG2 GLN 102 25.37 +/- 2.81 0.191% * 0.4960% (0.59 0.02 0.02) = 0.005% HA ASN 15 - HB3 LYS+ 78 17.98 +/- 5.41 1.016% * 0.0886% (0.11 0.02 0.02) = 0.005% HB THR 39 - HG2 GLN 102 20.09 +/- 2.56 0.357% * 0.2108% (0.25 0.02 0.02) = 0.004% HA LEU 23 - HG3 GLN 16 19.93 +/- 2.81 0.440% * 0.1540% (0.18 0.02 0.02) = 0.004% HA LEU 23 - HG2 MET 126 28.82 +/- 5.30 0.139% * 0.4677% (0.56 0.02 0.02) = 0.004% HA ASN 15 - HG3 MET 126 27.21 +/- 7.99 0.286% * 0.1708% (0.20 0.02 0.02) = 0.003% HB THR 39 - HG2 MET 126 25.78 +/- 3.75 0.213% * 0.1889% (0.22 0.02 0.02) = 0.002% HA LEU 23 - HG3 MET 126 28.44 +/- 5.15 0.142% * 0.1798% (0.21 0.02 0.02) = 0.001% HB THR 39 - HG3 MET 126 25.23 +/- 4.16 0.247% * 0.0726% (0.09 0.02 0.02) = 0.001% Distance limit 4.66 A violated in 0 structures by 0.01 A, kept. Peak 1928 (4.58, 1.87, 34.09 ppm): 12 chemical-shift based assignments, quality = 0.671, support = 4.3, residual support = 42.0: O HA LYS+ 72 - HB3 LYS+ 72 2.89 +/- 0.19 78.075% * 99.4961% (0.67 10.0 4.30 42.05) = 99.986% kept HA LYS+ 78 - HB VAL 94 16.73 +/- 5.39 5.535% * 0.1031% (0.70 1.0 0.02 0.02) = 0.007% HA LYS+ 72 - HB VAL 94 19.68 +/- 8.29 1.889% * 0.1191% (0.80 1.0 0.02 0.02) = 0.003% HA LYS+ 78 - HB3 LYS+ 72 12.86 +/- 2.30 1.353% * 0.0861% (0.58 1.0 0.02 0.02) = 0.002% HA LYS+ 78 - HB2 LYS+ 66 12.39 +/- 4.57 7.651% * 0.0079% (0.05 1.0 0.02 0.02) = 0.001% HA LYS+ 72 - HB2 LYS+ 66 11.43 +/- 2.27 2.400% * 0.0091% (0.06 1.0 0.02 0.02) = 0.000% HA ASP- 25 - HB3 LYS+ 72 22.87 +/- 6.11 0.359% * 0.0462% (0.31 1.0 0.02 0.02) = 0.000% HA LYS+ 55 - HB3 LYS+ 72 22.03 +/- 6.46 0.495% * 0.0318% (0.21 1.0 0.02 0.02) = 0.000% HA ASP- 25 - HB VAL 94 20.95 +/- 2.76 0.276% * 0.0553% (0.37 1.0 0.02 0.02) = 0.000% HA LYS+ 55 - HB VAL 94 23.26 +/- 3.89 0.207% * 0.0381% (0.26 1.0 0.02 0.02) = 0.000% HA ASP- 25 - HB2 LYS+ 66 18.89 +/- 5.01 0.796% * 0.0042% (0.03 1.0 0.02 0.02) = 0.000% HA LYS+ 55 - HB2 LYS+ 66 16.28 +/- 4.93 0.961% * 0.0029% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 1929 (1.86, 1.85, 33.93 ppm): 2 diagonal assignments: HB VAL 94 - HB VAL 94 (0.86) kept HB3 LYS+ 72 - HB3 LYS+ 72 (0.64) kept Peak 1931 (1.69, 2.28, 34.08 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1932 (1.68, 2.22, 34.06 ppm): 56 chemical-shift based assignments, quality = 0.584, support = 1.51, residual support = 3.89: O T HB3 MET 97 - HG3 MET 97 2.51 +/- 0.23 27.103% * 51.6382% (0.63 10.0 10.00 1.82 5.86) = 62.338% kept O HB3 MET 126 - HG3 MET 126 2.71 +/- 0.27 22.590% * 23.4690% (0.58 10.0 1.00 1.00 0.41) = 23.615% kept O HB3 MET 126 - HG2 MET 126 2.80 +/- 0.26 20.500% * 13.7967% (0.34 10.0 1.00 1.00 0.41) = 12.598% kept HG13 ILE 19 - HG3 MET 97 6.93 +/- 2.16 8.016% * 2.8098% (0.93 1.0 1.00 0.74 3.85) = 1.003% kept T HG3 ARG+ 84 - HG3 GLN 16 15.21 +/- 6.38 2.178% * 1.9556% (0.25 1.0 10.00 0.19 0.37) = 0.190% kept HB ILE 100 - HB VAL 99 5.90 +/- 0.63 2.289% * 1.7969% (0.12 1.0 1.00 3.63 28.84) = 0.183% kept T HB3 LYS+ 66 - HG3 MET 97 14.99 +/- 5.16 1.522% * 0.3885% (0.48 1.0 10.00 0.02 0.02) = 0.026% T HG3 ARG+ 84 - HG3 MET 97 14.94 +/- 4.84 0.712% * 0.6667% (0.82 1.0 10.00 0.02 0.02) = 0.021% HB ILE 100 - HG3 GLN 102 7.30 +/- 2.14 3.278% * 0.0283% (0.35 1.0 1.00 0.02 0.02) = 0.004% T HB3 LYS+ 66 - HG3 GLN 102 15.06 +/- 5.09 0.323% * 0.2621% (0.32 1.0 10.00 0.02 0.02) = 0.004% T HG3 ARG+ 84 - HG3 MET 126 21.79 +/- 5.78 0.117% * 0.5399% (0.66 1.0 10.00 0.02 0.02) = 0.003% T HG3 ARG+ 84 - HG3 GLN 102 21.04 +/- 5.82 0.114% * 0.4497% (0.55 1.0 10.00 0.02 0.02) = 0.002% HD3 LYS+ 55 - HG3 GLN 102 16.12 +/- 4.81 0.736% * 0.0534% (0.66 1.0 1.00 0.02 0.02) = 0.002% T HB3 LYS+ 66 - HG3 MET 126 19.04 +/- 4.66 0.124% * 0.3146% (0.39 1.0 10.00 0.02 0.02) = 0.002% T HB3 MET 97 - HG3 GLN 102 16.73 +/- 1.55 0.096% * 0.3483% (0.43 1.0 10.00 0.02 0.02) = 0.001% HB3 LYS+ 81 - HG3 MET 97 17.45 +/- 5.33 0.336% * 0.0692% (0.85 1.0 1.00 0.02 0.02) = 0.001% HG13 ILE 19 - HG3 GLN 16 10.88 +/- 2.80 0.988% * 0.0228% (0.28 1.0 1.00 0.02 0.02) = 0.001% HB3 MET 97 - HB VAL 99 7.21 +/- 0.85 1.271% * 0.0122% (0.15 1.0 1.00 0.02 1.10) = 0.001% HG13 ILE 19 - HB VAL 99 10.76 +/- 2.40 0.739% * 0.0178% (0.22 1.0 1.00 0.02 0.02) = 0.001% T HB3 MET 97 - HG3 MET 126 27.04 +/- 4.41 0.030% * 0.4182% (0.51 1.0 10.00 0.02 0.02) = 0.001% HB ILE 100 - HG3 MET 97 12.12 +/- 1.26 0.278% * 0.0420% (0.52 1.0 1.00 0.02 0.02) = 0.001% HG3 ARG+ 84 - HB VAL 99 15.82 +/- 4.85 0.541% * 0.0157% (0.19 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 55 - HG3 MET 97 19.15 +/- 4.43 0.106% * 0.0791% (0.97 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 97 - HG3 GLN 16 12.69 +/- 2.65 0.391% * 0.0156% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 66 - HB VAL 99 12.66 +/- 4.44 0.626% * 0.0092% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 84 - HG2 GLN 16 15.18 +/- 6.24 0.950% * 0.0046% (0.06 1.0 1.00 0.02 0.37) = 0.000% HG13 ILE 19 - HG2 GLN 16 11.09 +/- 2.59 0.831% * 0.0053% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 81 - HG3 GLN 16 17.21 +/- 6.27 0.202% * 0.0209% (0.26 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 66 - HG3 GLN 16 17.43 +/- 5.37 0.347% * 0.0117% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 81 - HB VAL 99 17.97 +/- 5.24 0.231% * 0.0163% (0.20 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 55 - HB VAL 99 15.49 +/- 4.26 0.202% * 0.0187% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 81 - HG3 MET 126 22.75 +/- 5.24 0.062% * 0.0561% (0.69 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 81 - HG3 GLN 102 22.56 +/- 5.95 0.072% * 0.0467% (0.57 1.0 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HG3 GLN 102 19.63 +/- 2.25 0.061% * 0.0509% (0.63 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 84 - HG2 MET 126 22.30 +/- 5.22 0.083% * 0.0317% (0.39 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 55 - HG3 GLN 16 22.75 +/- 5.85 0.100% * 0.0239% (0.29 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 66 - HG2 MET 126 19.56 +/- 4.75 0.120% * 0.0185% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 126 - HG3 GLN 102 26.44 +/- 6.58 0.053% * 0.0391% (0.48 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 55 - HG3 MET 126 30.09 +/- 7.26 0.032% * 0.0641% (0.79 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 81 - HG2 MET 126 23.32 +/- 4.81 0.053% * 0.0330% (0.40 1.0 1.00 0.02 0.02) = 0.000% HB ILE 100 - HG3 MET 126 27.66 +/- 6.08 0.049% * 0.0340% (0.42 1.0 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HG3 MET 126 27.66 +/- 4.54 0.026% * 0.0611% (0.75 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 126 - HG3 MET 97 27.96 +/- 4.68 0.026% * 0.0580% (0.71 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 55 - HG2 MET 126 30.56 +/- 7.50 0.034% * 0.0377% (0.46 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 126 - HG3 GLN 16 26.29 +/- 8.79 0.067% * 0.0175% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB ILE 100 - HG2 MET 126 27.97 +/- 6.53 0.058% * 0.0200% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 97 - HG2 GLN 16 13.07 +/- 2.40 0.312% * 0.0036% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 66 - HG2 GLN 16 17.69 +/- 5.60 0.414% * 0.0027% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 81 - HG2 GLN 16 17.21 +/- 6.14 0.214% * 0.0048% (0.06 1.0 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HG2 MET 126 28.06 +/- 4.45 0.025% * 0.0359% (0.44 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 55 - HG2 GLN 16 22.79 +/- 6.20 0.144% * 0.0055% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 97 - HG2 MET 126 27.41 +/- 4.35 0.030% * 0.0246% (0.30 1.0 1.00 0.02 0.02) = 0.000% HB ILE 100 - HG3 GLN 16 21.29 +/- 2.91 0.053% * 0.0127% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 126 - HB VAL 99 26.27 +/- 4.24 0.032% * 0.0137% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 126 - HG2 GLN 16 26.67 +/- 8.66 0.060% * 0.0040% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB ILE 100 - HG2 GLN 16 21.66 +/- 3.04 0.053% * 0.0029% (0.04 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 1933 (0.97, 2.18, 33.97 ppm): 32 chemical-shift based assignments, quality = 0.487, support = 3.2, residual support = 38.3: O T QG2 VAL 99 - HB VAL 99 2.12 +/- 0.02 61.523% * 91.3168% (0.49 10.0 10.00 3.22 38.57) = 99.235% kept T QG2 VAL 99 - HG3 MET 97 5.94 +/- 1.58 8.036% * 4.9916% (0.12 1.0 10.00 0.46 1.10) = 0.709% kept T QG2 VAL 99 - HG2 GLN 102 8.53 +/- 1.68 2.214% * 1.0026% (0.54 1.0 10.00 0.02 0.11) = 0.039% T QG2 VAL 99 - HG2 GLN 16 14.16 +/- 2.35 0.352% * 0.6807% (0.37 1.0 10.00 0.02 0.02) = 0.004% QG2 ILE 29 - HB VAL 99 7.15 +/- 2.21 4.940% * 0.0375% (0.20 1.0 1.00 0.02 0.02) = 0.003% QG2 VAL 62 - HG2 GLN 102 10.95 +/- 3.33 4.417% * 0.0255% (0.14 1.0 1.00 0.02 0.02) = 0.002% T QG2 VAL 99 - HG3 GLN 16 13.86 +/- 2.04 0.327% * 0.3318% (0.18 1.0 10.00 0.02 0.02) = 0.002% T QG2 VAL 99 - HG2 MET 126 22.20 +/- 3.15 0.077% * 0.8673% (0.47 1.0 10.00 0.02 0.02) = 0.001% QG2 VAL 62 - HB VAL 99 10.07 +/- 3.36 1.672% * 0.0232% (0.12 1.0 1.00 0.02 0.02) = 0.001% T QG2 VAL 99 - HG3 MET 126 21.93 +/- 2.90 0.073% * 0.3333% (0.18 1.0 10.00 0.02 0.02) = 0.000% QG2 ILE 29 - HG2 GLN 16 12.68 +/- 3.36 0.843% * 0.0280% (0.15 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 29 - HG2 GLN 102 11.81 +/- 2.10 0.559% * 0.0412% (0.22 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 73 - HG2 GLN 16 14.99 +/- 6.62 0.912% * 0.0250% (0.13 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 73 - HG3 GLN 16 14.83 +/- 6.76 1.425% * 0.0122% (0.07 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 29 - HB3 LYS+ 78 13.68 +/- 4.39 2.922% * 0.0055% (0.03 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 73 - HG2 GLN 102 16.12 +/- 5.31 0.423% * 0.0368% (0.20 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 29 - HG3 MET 97 8.85 +/- 1.88 1.583% * 0.0089% (0.05 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 73 - HG2 MET 126 14.24 +/- 2.95 0.393% * 0.0318% (0.17 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 73 - HB VAL 99 14.16 +/- 3.60 0.373% * 0.0335% (0.18 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 29 - HG3 GLN 16 12.41 +/- 3.19 0.778% * 0.0136% (0.07 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 73 - HB3 LYS+ 78 9.84 +/- 2.55 1.659% * 0.0049% (0.03 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 99 - HB3 LYS+ 78 14.51 +/- 3.94 0.584% * 0.0134% (0.07 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 62 - HG2 GLN 16 16.16 +/- 3.92 0.398% * 0.0173% (0.09 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 73 - HG3 MET 126 13.82 +/- 3.23 0.555% * 0.0122% (0.07 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 73 - HG3 MET 97 14.95 +/- 4.54 0.584% * 0.0079% (0.04 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 62 - HG3 MET 97 12.85 +/- 3.38 0.792% * 0.0055% (0.03 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 62 - HG3 GLN 16 15.92 +/- 3.63 0.358% * 0.0084% (0.05 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 29 - HG2 MET 126 21.89 +/- 4.04 0.081% * 0.0357% (0.19 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 62 - HB3 LYS+ 78 14.77 +/- 3.74 0.816% * 0.0034% (0.02 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 62 - HG2 MET 126 21.27 +/- 5.13 0.117% * 0.0221% (0.12 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 29 - HG3 MET 126 21.55 +/- 4.02 0.087% * 0.0137% (0.07 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 62 - HG3 MET 126 20.83 +/- 4.95 0.127% * 0.0085% (0.05 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 1934 (0.82, 1.85, 33.98 ppm): 18 chemical-shift based assignments, quality = 0.959, support = 4.27, residual support = 65.6: O T QG1 VAL 94 - HB VAL 94 2.13 +/- 0.02 64.521% * 92.1405% (0.96 10.0 10.00 4.31 66.32) = 98.557% kept QD2 LEU 17 - HB VAL 94 5.93 +/- 1.93 13.651% * 6.2319% (0.89 1.0 1.00 1.47 18.67) = 1.410% kept T QG1 VAL 94 - HB3 LYS+ 72 16.03 +/- 6.55 0.931% * 0.7944% (0.83 1.0 10.00 0.02 0.02) = 0.012% QD2 LEU 90 - HB3 LYS+ 72 15.03 +/- 7.04 3.041% * 0.0664% (0.69 1.0 1.00 0.02 0.02) = 0.003% QG1 VAL 13 - HB3 LYS+ 72 18.19 +/- 7.05 2.271% * 0.0712% (0.74 1.0 1.00 0.02 0.02) = 0.003% QG1 VAL 13 - HB VAL 94 10.29 +/- 2.70 1.619% * 0.0826% (0.86 1.0 1.00 0.02 0.02) = 0.002% HG2 LYS+ 117 - HB VAL 94 18.93 +/- 9.04 1.702% * 0.0633% (0.66 1.0 1.00 0.02 0.02) = 0.002% QD2 LEU 67 - HB3 LYS+ 72 7.14 +/- 1.27 2.352% * 0.0450% (0.47 1.0 1.00 0.02 0.33) = 0.002% QG2 VAL 13 - HB VAL 94 9.11 +/- 2.94 2.676% * 0.0379% (0.39 1.0 1.00 0.02 0.02) = 0.002% QD1 ILE 29 - HB VAL 94 12.89 +/- 2.94 1.189% * 0.0826% (0.86 1.0 1.00 0.02 0.02) = 0.002% QD2 LEU 90 - HB VAL 94 9.71 +/- 2.37 1.251% * 0.0770% (0.80 1.0 1.00 0.02 0.02) = 0.002% QD2 LEU 17 - HB3 LYS+ 72 14.29 +/- 5.90 1.103% * 0.0733% (0.76 1.0 1.00 0.02 0.02) = 0.001% QG2 VAL 13 - HB3 LYS+ 72 18.05 +/- 6.62 1.737% * 0.0327% (0.34 1.0 1.00 0.02 0.02) = 0.001% QD2 LEU 67 - HB VAL 94 13.00 +/- 3.93 0.833% * 0.0522% (0.54 1.0 1.00 0.02 0.02) = 0.001% QD1 ILE 29 - HB3 LYS+ 72 15.00 +/- 3.61 0.396% * 0.0712% (0.74 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 117 - HB3 LYS+ 72 15.97 +/- 2.87 0.243% * 0.0546% (0.57 1.0 1.00 0.02 0.02) = 0.000% QD1 ILE 100 - HB3 LYS+ 72 16.33 +/- 3.97 0.265% * 0.0108% (0.11 1.0 1.00 0.02 0.02) = 0.000% QD1 ILE 100 - HB VAL 94 15.25 +/- 2.14 0.220% * 0.0125% (0.13 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 1935 (0.69, 1.85, 33.99 ppm): 18 chemical-shift based assignments, quality = 0.921, support = 3.98, residual support = 64.2: O T QG2 VAL 94 - HB VAL 94 2.12 +/- 0.01 55.142% * 81.0609% (0.93 10.0 10.00 4.08 66.32) = 96.441% kept QG2 ILE 68 - HB3 LYS+ 72 4.33 +/- 1.28 20.303% * 5.8846% (0.80 1.0 1.00 1.68 8.02) = 2.578% kept T QG2 THR 96 - HB VAL 94 7.47 +/- 1.22 2.622% * 6.5653% (0.63 1.0 10.00 0.24 0.31) = 0.371% kept QD1 ILE 19 - HB VAL 94 7.24 +/- 2.34 7.039% * 2.2292% (0.96 1.0 1.00 0.53 0.64) = 0.339% kept HG12 ILE 19 - HB VAL 94 8.06 +/- 2.61 4.687% * 2.4466% (0.90 1.0 1.00 0.62 0.64) = 0.247% kept T QG2 VAL 94 - HB3 LYS+ 72 15.90 +/- 6.82 0.912% * 0.7019% (0.80 1.0 10.00 0.02 0.02) = 0.014% T QG2 THR 96 - HB3 LYS+ 72 16.91 +/- 5.18 0.401% * 0.4800% (0.55 1.0 10.00 0.02 0.02) = 0.004% HG LEU 74 - HB3 LYS+ 72 6.48 +/- 2.08 5.262% * 0.0147% (0.17 1.0 1.00 0.02 1.22) = 0.002% QG2 ILE 68 - HB VAL 94 16.52 +/- 6.10 0.702% * 0.0811% (0.93 1.0 1.00 0.02 0.02) = 0.001% QD1 ILE 19 - HB3 LYS+ 72 15.60 +/- 3.69 0.468% * 0.0727% (0.83 1.0 1.00 0.02 0.02) = 0.001% QG2 ILE 101 - HB3 LYS+ 72 15.05 +/- 4.23 0.346% * 0.0687% (0.78 1.0 1.00 0.02 0.02) = 0.001% QG2 ILE 48 - HB VAL 94 15.07 +/- 2.95 0.255% * 0.0847% (0.97 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 48 - HB3 LYS+ 72 15.01 +/- 2.75 0.236% * 0.0733% (0.84 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 101 - HB VAL 94 14.82 +/- 2.08 0.191% * 0.0793% (0.91 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 62 - HB3 LYS+ 72 15.15 +/- 3.20 0.422% * 0.0333% (0.38 1.0 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HB3 LYS+ 72 19.00 +/- 4.41 0.176% * 0.0685% (0.78 1.0 1.00 0.02 0.02) = 0.000% HG LEU 74 - HB VAL 94 15.43 +/- 6.05 0.667% * 0.0170% (0.19 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 62 - HB VAL 94 16.57 +/- 3.11 0.169% * 0.0384% (0.44 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 1936 (0.58, 2.18, 34.00 ppm): 36 chemical-shift based assignments, quality = 0.842, support = 4.14, residual support = 23.8: T QD1 LEU 23 - HB VAL 99 5.96 +/- 3.05 12.975% * 88.8898% (0.87 10.00 4.25 24.16) = 96.111% kept QD1 ILE 101 - HB VAL 99 5.02 +/- 1.03 12.821% * 1.0819% (0.15 1.00 1.38 5.04) = 1.156% kept QD1 ILE 101 - HG2 GLN 102 6.02 +/- 1.35 8.952% * 1.5082% (0.14 1.00 2.13 34.62) = 1.125% kept T QD1 LEU 23 - HG2 GLN 102 9.66 +/- 2.48 2.044% * 3.6824% (0.78 10.00 0.09 0.02) = 0.627% kept QG2 ILE 48 - HB VAL 99 8.64 +/- 3.31 7.138% * 0.5839% (0.14 1.00 0.80 0.46) = 0.347% kept QD1 ILE 101 - HG3 GLN 102 6.48 +/- 1.11 7.000% * 0.5410% (0.02 1.00 4.62 34.62) = 0.316% kept QG2 VAL 122 - HG2 MET 126 10.43 +/- 1.74 1.782% * 0.9749% (0.81 1.00 0.24 0.02) = 0.145% kept T QD1 LEU 23 - HG3 MET 97 9.32 +/- 2.23 2.498% * 0.2687% (0.26 10.00 0.02 0.02) = 0.056% T QD1 LEU 23 - HG2 GLN 16 15.47 +/- 2.51 0.509% * 0.5178% (0.50 10.00 0.02 0.02) = 0.022% QG2 VAL 122 - HG2 GLN 102 15.76 +/- 4.99 2.501% * 0.0801% (0.78 1.00 0.02 0.02) = 0.017% T QD1 LEU 23 - HG2 MET 126 22.92 +/- 4.20 0.192% * 0.8269% (0.81 10.00 0.02 0.02) = 0.013% T QD1 LEU 23 - HG3 GLN 16 15.22 +/- 2.31 0.491% * 0.3044% (0.30 10.00 0.02 0.02) = 0.012% QG2 VAL 122 - HG2 GLN 16 15.71 +/- 5.88 1.782% * 0.0518% (0.50 1.00 0.02 0.02) = 0.008% QG2 VAL 122 - HB VAL 99 14.56 +/- 3.40 0.891% * 0.0889% (0.87 1.00 0.02 0.02) = 0.007% QG2 VAL 122 - HG3 MET 126 9.92 +/- 1.90 2.160% * 0.0361% (0.35 1.00 0.02 0.02) = 0.006% T QD1 LEU 23 - HG3 MET 126 22.60 +/- 4.00 0.194% * 0.3610% (0.35 10.00 0.02 0.02) = 0.006% QG2 VAL 122 - HB3 LYS+ 78 10.09 +/- 3.56 5.561% * 0.0108% (0.11 1.00 0.02 0.02) = 0.005% QG2 VAL 122 - HG3 GLN 16 15.44 +/- 5.90 1.880% * 0.0304% (0.30 1.00 0.02 0.02) = 0.005% QG2 ILE 48 - HG2 GLN 102 9.76 +/- 2.69 2.883% * 0.0132% (0.13 1.00 0.02 0.02) = 0.003% QG2 VAL 122 - HG3 GLN 102 15.89 +/- 5.03 2.303% * 0.0132% (0.13 1.00 0.02 0.02) = 0.003% QD1 LEU 23 - HG3 GLN 102 10.15 +/- 1.99 1.593% * 0.0132% (0.13 1.00 0.02 0.02) = 0.002% QD1 LEU 23 - HB3 LYS+ 78 15.14 +/- 4.89 1.928% * 0.0108% (0.11 1.00 0.02 0.02) = 0.002% QD1 ILE 101 - HG3 MET 97 9.50 +/- 1.49 3.551% * 0.0047% (0.05 1.00 0.02 0.02) = 0.001% QG2 VAL 122 - HG3 MET 97 15.97 +/- 3.46 0.559% * 0.0269% (0.26 1.00 0.02 0.02) = 0.001% QG2 ILE 48 - HG3 MET 97 11.68 +/- 2.96 2.730% * 0.0044% (0.04 1.00 0.02 0.02) = 0.001% QD1 ILE 101 - HB3 LYS+ 78 14.09 +/- 5.44 4.640% * 0.0019% (0.02 1.00 0.02 0.02) = 0.001% QG2 ILE 48 - HG3 GLN 102 9.94 +/- 2.99 3.645% * 0.0022% (0.02 1.00 0.02 0.02) = 0.001% QG2 ILE 48 - HG2 GLN 16 15.94 +/- 3.91 0.769% * 0.0085% (0.08 1.00 0.02 0.02) = 0.001% QD1 ILE 101 - HG2 GLN 16 16.26 +/- 2.66 0.538% * 0.0091% (0.09 1.00 0.02 0.02) = 0.000% QG2 ILE 48 - HG2 MET 126 21.94 +/- 4.61 0.310% * 0.0136% (0.13 1.00 0.02 0.02) = 0.000% QG2 ILE 48 - HG3 GLN 16 15.67 +/- 3.62 0.726% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% QD1 ILE 101 - HG3 GLN 16 15.95 +/- 2.59 0.623% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% QD1 ILE 101 - HG2 MET 126 21.79 +/- 3.92 0.182% * 0.0146% (0.14 1.00 0.02 0.02) = 0.000% QG2 ILE 48 - HB3 LYS+ 78 15.51 +/- 3.62 1.173% * 0.0018% (0.02 1.00 0.02 0.02) = 0.000% QG2 ILE 48 - HG3 MET 126 21.59 +/- 4.34 0.291% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% QD1 ILE 101 - HG3 MET 126 21.52 +/- 3.64 0.185% * 0.0064% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.16 A, kept. Peak 1937 (8.93, 2.23, 33.85 ppm): 30 chemical-shift based assignments, quality = 0.198, support = 4.48, residual support = 31.1: HN LEU 17 - HG3 GLN 16 3.50 +/- 1.06 27.039% * 29.8921% (0.17 5.27 35.23) = 44.128% kept HN GLN 102 - HG3 GLN 102 3.71 +/- 0.77 23.901% * 30.9351% (0.21 4.44 36.29) = 40.368% kept HN THR 96 - HG3 MET 97 6.34 +/- 1.15 6.415% * 23.8867% (0.31 2.38 6.68) = 8.366% kept HN MET 97 - HG3 MET 97 4.30 +/- 0.67 15.862% * 6.3805% (0.07 2.90 5.86) = 5.526% kept HN PHE 21 - HG3 MET 97 7.62 +/- 2.16 9.643% * 2.1045% (0.35 0.19 2.13) = 1.108% kept HN ARG+ 22 - HG3 MET 97 7.54 +/- 2.60 4.047% * 1.7182% (0.28 0.19 0.02) = 0.380% kept HN THR 96 - HG3 GLN 16 12.07 +/- 2.74 2.797% * 0.2944% (0.45 0.02 0.02) = 0.045% HN LEU 17 - HG3 MET 97 11.22 +/- 3.05 5.959% * 0.0774% (0.12 0.02 0.02) = 0.025% HN ARG+ 22 - HG3 GLN 102 14.15 +/- 3.18 0.515% * 0.4546% (0.70 0.02 0.02) = 0.013% HN PHE 21 - HG3 GLN 102 15.33 +/- 1.94 0.309% * 0.5614% (0.86 0.02 0.02) = 0.009% HN PHE 21 - HG3 GLN 16 13.46 +/- 1.94 0.475% * 0.3297% (0.51 0.02 0.02) = 0.009% HN ARG+ 22 - HG3 GLN 16 16.30 +/- 2.33 0.288% * 0.2670% (0.41 0.02 0.02) = 0.004% HN THR 96 - HG3 GLN 102 20.37 +/- 1.98 0.135% * 0.5013% (0.77 0.02 0.02) = 0.004% HN MET 97 - HG3 GLN 16 12.94 +/- 2.11 0.701% * 0.0644% (0.10 0.02 0.02) = 0.002% HN THR 96 - HG3 MET 126 27.90 +/- 6.09 0.092% * 0.3820% (0.59 0.02 0.02) = 0.002% HN PHE 21 - HG3 MET 126 26.30 +/- 4.44 0.080% * 0.4278% (0.66 0.02 0.02) = 0.002% HN MET 97 - HG3 GLN 102 16.62 +/- 1.57 0.231% * 0.1096% (0.17 0.02 0.02) = 0.001% HN LEU 17 - HG3 MET 126 26.45 +/- 7.03 0.152% * 0.1472% (0.23 0.02 0.02) = 0.001% HN ARG+ 22 - HG3 MET 126 27.61 +/- 4.26 0.061% * 0.3464% (0.53 0.02 0.02) = 0.001% HN GLN 102 - HG3 MET 97 14.68 +/- 1.43 0.377% * 0.0559% (0.09 0.02 0.02) = 0.001% HN LEU 17 - HG3 GLN 102 23.21 +/- 2.83 0.109% * 0.1932% (0.30 0.02 0.02) = 0.001% HN THR 96 - HG2 MET 126 28.22 +/- 6.01 0.084% * 0.1532% (0.24 0.02 0.02) = 0.001% HN PHE 21 - HG2 MET 126 26.70 +/- 4.46 0.072% * 0.1716% (0.26 0.02 0.02) = 0.001% HN GLN 102 - HG3 GLN 16 22.50 +/- 3.11 0.150% * 0.0819% (0.13 0.02 0.02) = 0.001% HN GLN 102 - HG3 MET 126 26.01 +/- 5.42 0.103% * 0.1062% (0.16 0.02 0.02) = 0.001% HN ARG+ 22 - HG2 MET 126 28.00 +/- 4.33 0.056% * 0.1389% (0.21 0.02 0.02) = 0.000% HN LEU 17 - HG2 MET 126 26.92 +/- 6.96 0.125% * 0.0590% (0.09 0.02 0.02) = 0.000% HN MET 97 - HG3 MET 126 26.85 +/- 4.90 0.071% * 0.0835% (0.13 0.02 0.02) = 0.000% HN GLN 102 - HG2 MET 126 26.30 +/- 5.77 0.084% * 0.0426% (0.07 0.02 0.02) = 0.000% HN MET 97 - HG2 MET 126 27.20 +/- 4.95 0.066% * 0.0335% (0.05 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 1938 (7.59, 2.01, 33.93 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1939 (4.71, 2.24, 33.89 ppm): 28 chemical-shift based assignments, quality = 0.216, support = 3.93, residual support = 24.7: O HA GLN 16 - HG3 GLN 16 3.36 +/- 0.53 42.952% * 93.4408% (0.22 10.0 3.96 24.87) = 99.354% kept HA LYS+ 20 - HG3 MET 97 7.23 +/- 1.77 11.497% * 0.8866% (0.17 1.0 0.24 10.53) = 0.252% kept HA VAL 99 - HG3 MET 97 7.56 +/- 0.96 4.599% * 1.4131% (0.31 1.0 0.21 1.10) = 0.161% kept HA GLN 16 - HG3 MET 97 13.27 +/- 3.93 9.831% * 0.5232% (0.28 1.0 0.09 0.02) = 0.127% kept HA THR 39 - HG3 MET 97 11.90 +/- 3.15 7.705% * 0.1229% (0.28 1.0 0.02 0.02) = 0.023% HA THR 61 - HG3 GLN 102 12.62 +/- 3.79 2.713% * 0.3349% (0.78 1.0 0.02 1.29) = 0.022% HA VAL 99 - HG3 GLN 102 10.52 +/- 1.69 2.077% * 0.3349% (0.78 1.0 0.02 0.11) = 0.017% HA2 GLY 30 - HG3 MET 97 10.50 +/- 1.62 2.441% * 0.1154% (0.27 1.0 0.02 0.02) = 0.007% HA2 GLY 30 - HG3 GLN 16 12.65 +/- 3.03 2.529% * 0.0878% (0.20 1.0 0.02 0.02) = 0.005% HA2 GLY 30 - HG3 GLN 102 16.50 +/- 3.14 0.727% * 0.2931% (0.68 1.0 0.02 0.02) = 0.005% HA THR 61 - HG3 MET 97 15.98 +/- 4.20 1.141% * 0.1319% (0.31 1.0 0.02 0.02) = 0.004% HA THR 39 - HG3 GLN 16 14.58 +/- 3.69 1.541% * 0.0934% (0.22 1.0 0.02 0.02) = 0.004% HA THR 39 - HG3 GLN 102 19.79 +/- 3.26 0.315% * 0.3119% (0.72 1.0 0.02 0.02) = 0.002% HA LYS+ 20 - HG3 GLN 16 11.54 +/- 1.83 1.568% * 0.0573% (0.13 1.0 0.02 0.02) = 0.002% HA LYS+ 20 - HG3 GLN 102 16.85 +/- 1.66 0.422% * 0.1913% (0.44 1.0 0.02 0.02) = 0.002% HA ASN 89 - HG3 GLN 16 14.31 +/- 6.09 3.913% * 0.0177% (0.04 1.0 0.02 0.02) = 0.002% HA THR 61 - HG3 GLN 16 20.26 +/- 5.36 0.499% * 0.1003% (0.23 1.0 0.02 0.02) = 0.001% HA GLN 16 - HG3 GLN 102 24.68 +/- 3.75 0.150% * 0.3119% (0.72 1.0 0.02 0.02) = 0.001% HA ASN 89 - HG3 MET 97 15.42 +/- 3.73 1.631% * 0.0233% (0.05 1.0 0.02 0.02) = 0.001% HA GLN 16 - HG3 MET 126 26.55 +/- 8.17 0.209% * 0.1780% (0.41 1.0 0.02 0.02) = 0.001% HA THR 61 - HG3 MET 126 25.80 +/- 6.23 0.184% * 0.1911% (0.44 1.0 0.02 0.02) = 0.001% HA VAL 99 - HG3 MET 126 27.01 +/- 4.74 0.183% * 0.1911% (0.44 1.0 0.02 0.02) = 0.001% HA VAL 99 - HG3 GLN 16 17.61 +/- 2.36 0.342% * 0.1003% (0.23 1.0 0.02 0.02) = 0.001% HA THR 39 - HG3 MET 126 25.56 +/- 3.85 0.163% * 0.1780% (0.41 1.0 0.02 0.02) = 0.001% HA2 GLY 30 - HG3 MET 126 25.66 +/- 5.59 0.142% * 0.1673% (0.39 1.0 0.02 0.02) = 0.001% HA LYS+ 20 - HG3 MET 126 26.14 +/- 4.66 0.133% * 0.1092% (0.25 1.0 0.02 0.02) = 0.000% HA ASN 89 - HG3 GLN 102 24.56 +/- 5.16 0.197% * 0.0592% (0.14 1.0 0.02 0.02) = 0.000% HA ASN 89 - HG3 MET 126 26.36 +/- 6.89 0.196% * 0.0338% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 1940 (4.69, 2.11, 33.83 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1944 (2.33, 2.33, 33.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1945 (2.20, 2.16, 33.79 ppm): 4 diagonal assignments: HG2 GLN 16 - HG2 GLN 16 (0.32) kept HG2 MET 126 - HG2 MET 126 (0.22) kept HG2 GLN 102 - HG2 GLN 102 (0.21) kept HB VAL 99 - HB VAL 99 (0.10) kept Peak 1946 (2.21, 2.23, 33.83 ppm): 5 diagonal assignments: HG3 MET 126 - HG3 MET 126 (0.66) kept HG3 GLN 102 - HG3 GLN 102 (0.57) kept HG3 GLN 16 - HG3 GLN 16 (0.54) kept HG3 MET 97 - HG3 MET 97 (0.30) kept HG2 MET 126 - HG2 MET 126 (0.18) kept Peak 1949 (1.91, 2.23, 33.79 ppm): 65 chemical-shift based assignments, quality = 0.676, support = 3.73, residual support = 34.1: O T HB3 GLN 102 - HG3 GLN 102 2.63 +/- 0.23 34.488% * 75.1332% (0.79 10.0 10.00 3.64 36.29) = 80.906% kept O HB3 GLN 16 - HG3 GLN 16 2.61 +/- 0.25 35.215% * 17.2639% (0.18 10.0 1.00 4.11 24.87) = 18.982% kept T HD3 LYS+ 63 - HG3 GLN 102 13.51 +/- 5.47 1.325% * 0.7768% (0.82 1.0 10.00 0.02 0.02) = 0.032% T HG2 GLU- 18 - HG3 GLN 16 8.02 +/- 2.16 3.053% * 0.1726% (0.18 1.0 10.00 0.02 1.72) = 0.016% T HB3 ARG+ 53 - HG3 GLN 102 15.60 +/- 4.99 0.672% * 0.5950% (0.63 1.0 10.00 0.02 0.02) = 0.012% T HB2 GLU- 10 - HG3 GLN 16 9.48 +/- 3.08 1.869% * 0.1569% (0.17 1.0 10.00 0.02 0.25) = 0.009% T HG2 GLU- 18 - HG3 MET 97 9.88 +/- 2.71 2.739% * 0.0792% (0.08 1.0 10.00 0.02 0.02) = 0.007% T HD3 LYS+ 63 - HG3 GLN 16 21.93 +/- 6.11 0.378% * 0.4590% (0.48 1.0 10.00 0.02 0.02) = 0.005% T HD3 LYS+ 63 - HG3 MET 97 19.24 +/- 4.38 0.613% * 0.2107% (0.22 1.0 10.00 0.02 0.02) = 0.004% HB2 PRO 112 - HG3 GLN 102 16.11 +/- 6.46 1.360% * 0.0741% (0.78 1.0 1.00 0.02 0.02) = 0.003% T HB2 GLU- 10 - HG3 MET 97 17.82 +/- 5.81 0.807% * 0.0720% (0.08 1.0 10.00 0.02 0.02) = 0.002% HB2 LEU 23 - HG3 GLN 102 12.36 +/- 3.24 0.839% * 0.0675% (0.71 1.0 1.00 0.02 0.02) = 0.002% HB2 PRO 112 - HG3 GLN 16 17.96 +/- 6.90 0.959% * 0.0438% (0.46 1.0 1.00 0.02 0.02) = 0.001% T HD3 LYS+ 63 - HG3 MET 126 24.69 +/- 6.50 0.077% * 0.5009% (0.53 1.0 10.00 0.02 0.02) = 0.001% T HB3 ARG+ 53 - HG3 GLN 16 22.63 +/- 5.36 0.108% * 0.3515% (0.37 1.0 10.00 0.02 0.02) = 0.001% T HB3 GLN 102 - HG3 MET 97 16.57 +/- 1.74 0.176% * 0.2038% (0.22 1.0 10.00 0.02 0.02) = 0.001% HB3 GLN 16 - HG3 MET 97 12.57 +/- 3.60 4.426% * 0.0079% (0.08 1.0 1.00 0.02 0.02) = 0.001% HB3 CYS 123 - HG3 MET 126 10.24 +/- 2.19 0.944% * 0.0304% (0.32 1.0 1.00 0.02 0.02) = 0.001% T HB3 GLN 102 - HG3 MET 126 27.11 +/- 6.26 0.059% * 0.4845% (0.51 1.0 10.00 0.02 0.02) = 0.001% T HB3 GLN 102 - HG3 GLN 16 24.62 +/- 3.28 0.052% * 0.4439% (0.47 1.0 10.00 0.02 0.02) = 0.001% HG2 PRO 112 - HG3 GLN 102 15.22 +/- 5.83 0.912% * 0.0233% (0.25 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 56 - HG3 GLN 102 16.50 +/- 4.56 0.303% * 0.0698% (0.74 1.0 1.00 0.02 0.02) = 0.001% T HG2 GLU- 18 - HG3 GLN 102 21.92 +/- 2.52 0.064% * 0.2922% (0.31 1.0 10.00 0.02 0.02) = 0.001% T HB3 ARG+ 53 - HG3 MET 97 19.09 +/- 2.48 0.111% * 0.1614% (0.17 1.0 10.00 0.02 0.02) = 0.001% T HB3 ARG+ 53 - HG3 MET 126 29.54 +/- 7.29 0.046% * 0.3836% (0.40 1.0 10.00 0.02 0.02) = 0.001% T HB2 GLU- 10 - HG3 MET 126 29.08 +/- 9.89 0.088% * 0.1712% (0.18 1.0 10.00 0.02 0.02) = 0.000% HB ILE 29 - HG3 GLN 102 14.22 +/- 2.06 0.275% * 0.0535% (0.56 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 112 - HG3 MET 126 16.23 +/- 5.21 0.295% * 0.0478% (0.50 1.0 1.00 0.02 0.02) = 0.000% HB ILE 29 - HG3 MET 97 10.27 +/- 2.03 0.949% * 0.0145% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB3 CYS 123 - HG3 GLN 16 20.24 +/- 7.87 0.492% * 0.0279% (0.29 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 116 - HG3 GLN 16 17.65 +/- 8.51 0.854% * 0.0157% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB3 CYS 123 - HG3 GLN 102 21.69 +/- 6.02 0.278% * 0.0472% (0.50 1.0 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 63 - HG2 MET 126 25.19 +/- 6.84 0.075% * 0.1695% (0.18 1.0 10.00 0.02 0.02) = 0.000% HG2 PRO 112 - HG3 GLN 16 17.75 +/- 6.60 0.708% * 0.0138% (0.15 1.0 1.00 0.02 0.02) = 0.000% T HB3 GLN 102 - HG2 MET 126 27.38 +/- 6.67 0.059% * 0.1639% (0.17 1.0 10.00 0.02 0.02) = 0.000% HB ILE 29 - HG3 GLN 16 15.39 +/- 3.04 0.273% * 0.0316% (0.33 1.0 1.00 0.02 0.02) = 0.000% T HG2 GLU- 18 - HG3 MET 126 27.59 +/- 6.33 0.045% * 0.1884% (0.20 1.0 10.00 0.02 0.02) = 0.000% T HB2 GLU- 10 - HG3 GLN 102 29.06 +/- 4.31 0.030% * 0.2656% (0.28 1.0 10.00 0.02 0.02) = 0.000% HB2 PRO 116 - HG3 GLN 102 21.20 +/- 5.89 0.259% * 0.0266% (0.28 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 23 - HG3 MET 97 12.96 +/- 2.46 0.364% * 0.0183% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB3 CYS 123 - HG2 MET 126 10.92 +/- 1.87 0.610% * 0.0103% (0.11 1.0 1.00 0.02 0.02) = 0.000% T HB3 ARG+ 53 - HG2 MET 126 29.93 +/- 7.50 0.048% * 0.1298% (0.14 1.0 10.00 0.02 0.02) = 0.000% HB3 GLU- 56 - HG3 MET 126 29.77 +/- 8.21 0.112% * 0.0450% (0.48 1.0 1.00 0.02 0.02) = 0.000% T HB2 GLU- 10 - HG2 MET 126 29.60 +/- 9.62 0.070% * 0.0579% (0.06 1.0 10.00 0.02 0.02) = 0.000% HB2 LEU 23 - HG3 GLN 16 20.13 +/- 3.05 0.095% * 0.0399% (0.42 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 56 - HG3 GLN 16 24.01 +/- 5.99 0.089% * 0.0413% (0.44 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 112 - HG2 MET 126 16.80 +/- 4.97 0.223% * 0.0162% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 112 - HG3 MET 97 17.51 +/- 3.11 0.172% * 0.0201% (0.21 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HG3 MET 126 16.57 +/- 5.02 0.227% * 0.0150% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 56 - HG3 MET 97 19.77 +/- 4.06 0.158% * 0.0189% (0.20 1.0 1.00 0.02 0.02) = 0.000% T HG2 GLU- 18 - HG2 MET 126 27.98 +/- 6.28 0.042% * 0.0637% (0.07 1.0 10.00 0.02 0.02) = 0.000% HB2 PRO 116 - HG3 MET 126 19.03 +/- 4.01 0.136% * 0.0171% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 116 - HG3 MET 97 20.01 +/- 5.03 0.253% * 0.0072% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 23 - HG3 MET 126 28.15 +/- 5.58 0.039% * 0.0435% (0.46 1.0 1.00 0.02 0.02) = 0.000% HB ILE 29 - HG3 MET 126 26.11 +/- 5.03 0.049% * 0.0345% (0.36 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 56 - HG2 MET 126 30.19 +/- 8.42 0.109% * 0.0152% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB3 GLN 16 - HG3 GLN 102 24.06 +/- 3.48 0.053% * 0.0292% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB3 CYS 123 - HG3 MET 97 21.91 +/- 4.84 0.113% * 0.0128% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB3 GLN 16 - HG3 MET 126 26.33 +/- 8.01 0.076% * 0.0188% (0.20 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HG3 MET 97 16.81 +/- 3.12 0.223% * 0.0063% (0.07 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HG2 MET 126 17.12 +/- 4.88 0.190% * 0.0051% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 116 - HG2 MET 126 19.63 +/- 3.91 0.118% * 0.0058% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 23 - HG2 MET 126 28.53 +/- 5.77 0.039% * 0.0147% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB ILE 29 - HG2 MET 126 26.53 +/- 5.17 0.045% * 0.0117% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB3 GLN 16 - HG2 MET 126 26.81 +/- 7.97 0.067% * 0.0064% (0.07 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 1951 (1.85, 0.68, 33.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1952 (0.73, 2.01, 33.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1954 (3.70, 1.67, 33.37 ppm): 4 chemical-shift based assignments, quality = 0.747, support = 4.25, residual support = 66.5: O HA LYS+ 81 - HB3 LYS+ 81 2.94 +/- 0.18 81.559% * 97.5145% (0.75 10.0 4.26 66.79) = 99.505% kept HB3 SER 69 - HB3 LYS+ 81 14.18 +/- 4.52 17.038% * 2.3140% (0.61 1.0 0.58 0.59) = 0.493% kept HB2 TRP 51 - HB3 LYS+ 81 19.21 +/- 6.13 0.784% * 0.0993% (0.76 1.0 0.02 0.02) = 0.001% HD2 PRO 52 - HB3 LYS+ 81 20.23 +/- 6.40 0.620% * 0.0722% (0.55 1.0 0.02 0.02) = 0.001% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 1958 (8.35, 1.80, 33.11 ppm): 7 chemical-shift based assignments, quality = 0.745, support = 2.72, residual support = 14.2: O HN LYS+ 108 - HB3 LYS+ 108 3.70 +/- 0.28 42.463% * 86.2316% (0.72 10.0 2.74 15.74) = 83.765% kept HN GLU- 109 - HB3 LYS+ 108 3.33 +/- 1.02 52.529% * 13.5061% (0.86 1.0 2.62 6.46) = 16.230% kept HN ALA 103 - HB3 LYS+ 108 14.24 +/- 2.57 1.156% * 0.1023% (0.86 1.0 0.02 0.02) = 0.003% HN GLY 71 - HB3 LYS+ 108 19.18 +/- 6.90 1.120% * 0.0543% (0.45 1.0 0.02 0.02) = 0.001% HN GLU- 50 - HB3 LYS+ 108 17.71 +/- 4.08 0.472% * 0.0668% (0.56 1.0 0.02 0.02) = 0.001% HN GLY 114 - HB3 LYS+ 108 13.06 +/- 3.04 1.359% * 0.0230% (0.19 1.0 0.02 0.02) = 0.001% HN ASN 76 - HB3 LYS+ 108 16.87 +/- 4.93 0.902% * 0.0159% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 1959 (8.33, 1.71, 33.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1960 (8.27, 1.69, 33.19 ppm): 7 chemical-shift based assignments, quality = 0.481, support = 0.02, residual support = 0.02: HN ASN 89 - HB3 LYS+ 81 14.61 +/- 4.30 19.024% * 23.9884% (0.61 0.02 0.02) = 29.873% kept HN GLN 16 - HB3 LYS+ 81 17.18 +/- 6.83 16.777% * 23.3053% (0.59 0.02 0.02) = 25.594% kept HN ASP- 115 - HB3 LYS+ 81 18.68 +/- 5.42 15.799% * 15.7615% (0.40 0.02 0.02) = 16.301% kept HN ASP- 28 - HB3 LYS+ 81 19.20 +/- 7.01 15.264% * 14.7123% (0.37 0.02 0.02) = 14.701% kept HN ALA 91 - HB3 LYS+ 81 15.27 +/- 5.99 19.771% * 4.5510% (0.12 0.02 0.02) = 5.890% kept HN THR 106 - HB3 LYS+ 81 24.46 +/- 6.22 6.533% * 13.6720% (0.35 0.02 0.02) = 5.847% kept HN GLU- 12 - HB3 LYS+ 81 20.68 +/- 6.38 6.832% * 4.0096% (0.10 0.02 0.02) = 1.793% kept Distance limit 4.26 A violated in 17 structures by 6.09 A, eliminated. Peak unassigned. Peak 1961 (8.24, 2.03, 33.03 ppm): 24 chemical-shift based assignments, quality = 0.534, support = 0.445, residual support = 0.02: HN ASP- 115 - HB3 LYS+ 110 10.90 +/- 3.57 8.141% * 24.8627% (0.37 0.58 0.02) = 43.142% kept HN LEU 67 - HB3 LYS+ 110 14.95 +/- 4.58 3.349% * 48.5521% (0.82 0.51 0.02) = 34.661% kept HN VAL 105 - HB3 LYS+ 110 13.55 +/- 2.87 4.437% * 4.9881% (0.34 0.13 0.02) = 4.717% kept HN GLU- 45 - HB3 MET 118 18.29 +/- 6.04 5.689% * 2.7710% (0.11 0.22 0.02) = 3.360% kept HN GLU- 12 - HB3 LYS+ 110 25.29 +/- 9.01 4.494% * 1.8026% (0.79 0.02 0.02) = 1.727% kept HN GLU- 12 - HB3 MET 118 19.42 +/-10.87 7.008% * 1.0857% (0.47 0.02 0.02) = 1.622% kept HN LYS+ 81 - HB3 MET 118 16.59 +/- 5.31 6.150% * 1.1376% (0.50 0.02 0.02) = 1.491% kept HN LEU 67 - HB3 MET 118 13.73 +/- 3.91 6.012% * 1.1376% (0.50 0.02 0.02) = 1.458% kept HN ASP- 115 - HB3 MET 118 9.06 +/- 1.51 10.841% * 0.5146% (0.22 0.02 0.02) = 1.189% kept HN THR 106 - HB3 LYS+ 110 11.99 +/- 2.46 5.532% * 1.0025% (0.44 0.02 0.02) = 1.182% kept HN SER 49 - HB3 LYS+ 110 17.94 +/- 4.75 2.149% * 1.8026% (0.79 0.02 0.02) = 0.826% kept HN VAL 94 - HB3 LYS+ 110 21.25 +/- 6.00 3.855% * 0.8543% (0.37 0.02 0.02) = 0.702% kept HN VAL 94 - HB3 MET 118 18.09 +/- 9.09 5.584% * 0.5146% (0.22 0.02 0.02) = 0.612% kept HN GLY 58 - HB3 LYS+ 110 20.44 +/- 4.41 1.248% * 1.9013% (0.83 0.02 0.02) = 0.506% kept HN SER 49 - HB3 MET 118 19.78 +/- 5.53 1.755% * 1.0857% (0.47 0.02 0.02) = 0.406% kept HN GLN 16 - HB3 MET 118 16.87 +/- 9.10 8.216% * 0.2271% (0.10 0.02 0.02) = 0.398% kept HN GLY 58 - HB3 MET 118 21.15 +/- 6.28 1.571% * 1.1452% (0.50 0.02 0.02) = 0.383% kept HN LYS+ 81 - HB3 LYS+ 110 20.51 +/- 4.69 0.922% * 1.8887% (0.82 0.02 0.02) = 0.371% kept HN ALA 11 - HB3 LYS+ 110 25.66 +/- 8.75 2.909% * 0.5298% (0.23 0.02 0.02) = 0.328% kept HN GLU- 45 - HB3 LYS+ 110 18.27 +/- 5.35 3.087% * 0.4242% (0.18 0.02 0.02) = 0.279% kept HN VAL 105 - HB3 MET 118 23.01 +/- 5.38 2.150% * 0.4719% (0.21 0.02 0.02) = 0.216% kept HN THR 106 - HB3 MET 118 22.68 +/- 5.39 1.127% * 0.6039% (0.26 0.02 0.02) = 0.145% kept HN ALA 11 - HB3 MET 118 20.15 +/-10.04 2.074% * 0.3191% (0.14 0.02 0.02) = 0.141% kept HN GLN 16 - HB3 LYS+ 110 22.54 +/- 7.18 1.701% * 0.3771% (0.16 0.02 0.02) = 0.137% kept Distance limit 3.93 A violated in 13 structures by 1.85 A, kept. Not enough total support, support cutoff is 0.48 Peak unassigned. Peak 1963 (4.26, 1.79, 33.17 ppm): 24 chemical-shift based assignments, quality = 0.315, support = 2.61, residual support = 15.3: O HA LYS+ 108 - HB3 LYS+ 108 2.70 +/- 0.25 71.965% * 75.5211% (0.29 10.0 2.64 15.74) = 95.919% kept HA GLU- 107 - HB3 LYS+ 108 5.50 +/- 0.62 10.759% * 21.3101% (0.85 1.0 1.94 5.37) = 4.046% kept HA GLU- 64 - HB3 LYS+ 108 16.21 +/- 5.74 1.114% * 0.2425% (0.94 1.0 0.02 0.02) = 0.005% HA THR 106 - HB3 LYS+ 108 7.14 +/- 0.70 4.592% * 0.0429% (0.17 1.0 0.02 0.02) = 0.003% HA VAL 94 - HB3 LYS+ 108 21.97 +/- 6.18 1.160% * 0.1681% (0.65 1.0 0.02 0.02) = 0.003% HA ASN 76 - HB3 LYS+ 108 17.60 +/- 5.94 0.821% * 0.2122% (0.82 1.0 0.02 0.02) = 0.003% HA VAL 122 - HB3 LYS+ 108 15.15 +/- 5.07 1.357% * 0.1191% (0.46 1.0 0.02 0.02) = 0.003% HA VAL 65 - HB3 LYS+ 108 16.00 +/- 5.69 0.811% * 0.1959% (0.76 1.0 0.02 0.02) = 0.003% HA GLU- 75 - HB3 LYS+ 108 16.24 +/- 4.25 0.495% * 0.2441% (0.94 1.0 0.02 0.02) = 0.002% HA PRO 52 - HB3 LYS+ 108 20.63 +/- 5.66 0.520% * 0.1777% (0.69 1.0 0.02 0.02) = 0.002% HB3 CYS 121 - HB3 LYS+ 108 16.32 +/- 4.96 1.245% * 0.0610% (0.24 1.0 0.02 0.02) = 0.001% HA ARG+ 84 - HB3 LYS+ 108 20.20 +/- 5.39 0.386% * 0.1777% (0.69 1.0 0.02 0.02) = 0.001% HA ASN 119 - HB3 LYS+ 108 19.02 +/- 3.18 0.287% * 0.2194% (0.85 1.0 0.02 0.02) = 0.001% HD3 PRO 59 - HB3 LYS+ 108 19.30 +/- 3.09 0.274% * 0.1777% (0.69 1.0 0.02 0.02) = 0.001% HA ALA 42 - HB3 LYS+ 108 20.57 +/- 6.16 1.106% * 0.0429% (0.17 1.0 0.02 0.02) = 0.001% HA SER 85 - HB3 LYS+ 108 21.49 +/- 4.93 0.249% * 0.1777% (0.69 1.0 0.02 0.02) = 0.001% HA CYS 121 - HB3 LYS+ 108 15.64 +/- 4.62 0.972% * 0.0378% (0.15 1.0 0.02 0.02) = 0.001% HA GLU- 56 - HB3 LYS+ 108 22.80 +/- 4.22 0.162% * 0.2259% (0.87 1.0 0.02 0.02) = 0.001% HA PRO 59 - HB3 LYS+ 108 19.40 +/- 3.12 0.256% * 0.1385% (0.54 1.0 0.02 0.02) = 0.001% HA LEU 90 - HB3 LYS+ 108 23.02 +/- 7.05 0.317% * 0.1006% (0.39 1.0 0.02 0.02) = 0.001% HB3 SER 49 - HB3 LYS+ 108 17.59 +/- 4.95 0.507% * 0.0603% (0.23 1.0 0.02 0.02) = 0.001% HA ALA 11 - HB3 LYS+ 108 27.94 +/- 7.54 0.150% * 0.1959% (0.76 1.0 0.02 0.02) = 0.001% HA GLU- 54 - HB3 LYS+ 108 23.53 +/- 5.73 0.345% * 0.0755% (0.29 1.0 0.02 0.02) = 0.000% HA GLU- 10 - HB3 LYS+ 108 27.76 +/- 7.22 0.151% * 0.0755% (0.29 1.0 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 1965 (4.12, 2.03, 33.02 ppm): 20 chemical-shift based assignments, quality = 0.671, support = 2.0, residual support = 28.2: O T HA LYS+ 110 - HB3 LYS+ 110 2.76 +/- 0.30 78.593% * 97.2537% (0.67 10.0 10.00 2.00 28.20) = 99.966% kept T HB3 SER 49 - HB3 LYS+ 110 17.97 +/- 5.26 0.742% * 1.1946% (0.82 1.0 10.00 0.02 0.02) = 0.012% T HB3 SER 49 - HB3 MET 118 20.92 +/- 6.20 1.013% * 0.5775% (0.40 1.0 10.00 0.02 0.02) = 0.008% T HA VAL 87 - HB3 MET 118 20.55 +/- 7.39 3.614% * 0.0949% (0.07 1.0 10.00 0.02 0.02) = 0.004% HA LYS+ 63 - HB3 LYS+ 110 16.70 +/- 6.46 4.564% * 0.0393% (0.27 1.0 1.00 0.02 0.02) = 0.002% HA THR 46 - HB3 LYS+ 110 18.60 +/- 6.23 1.122% * 0.0874% (0.60 1.0 1.00 0.02 0.02) = 0.001% HA ARG+ 53 - HB3 LYS+ 110 22.03 +/- 6.56 0.652% * 0.1228% (0.85 1.0 1.00 0.02 0.02) = 0.001% HA ALA 70 - HB3 LYS+ 110 18.86 +/- 6.48 1.662% * 0.0434% (0.30 1.0 1.00 0.02 0.02) = 0.001% HA2 GLY 71 - HB3 LYS+ 110 19.02 +/- 6.79 0.698% * 0.0874% (0.60 1.0 1.00 0.02 0.02) = 0.001% HA THR 46 - HB3 MET 118 19.60 +/- 6.19 1.218% * 0.0423% (0.29 1.0 1.00 0.02 0.02) = 0.001% HD2 PRO 59 - HB3 LYS+ 110 19.78 +/- 4.33 0.344% * 0.1104% (0.76 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 53 - HB3 MET 118 23.75 +/- 7.52 0.619% * 0.0594% (0.41 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 59 - HB3 MET 118 20.10 +/- 6.78 0.644% * 0.0534% (0.37 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 88 - HB3 MET 118 20.34 +/- 8.12 1.146% * 0.0276% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 110 - HB3 MET 118 16.91 +/- 3.57 0.551% * 0.0470% (0.32 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 88 - HB3 LYS+ 110 23.55 +/- 7.00 0.391% * 0.0571% (0.39 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 71 - HB3 MET 118 16.73 +/- 3.15 0.507% * 0.0423% (0.29 1.0 1.00 0.02 0.02) = 0.000% HA ALA 70 - HB3 MET 118 16.32 +/- 3.20 0.780% * 0.0210% (0.14 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 63 - HB3 MET 118 18.12 +/- 6.38 0.816% * 0.0190% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA VAL 87 - HB3 LYS+ 110 24.17 +/- 5.81 0.323% * 0.0196% (0.14 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 1972 (2.10, 2.09, 32.97 ppm): 6 diagonal assignments: HB2 MET 118 - HB2 MET 118 (0.98) kept HB2 LYS+ 110 - HB2 LYS+ 110 (0.80) kept HB VAL 125 - HB VAL 125 (0.27) kept HB VAL 87 - HB VAL 87 (0.21) kept HB3 PRO 35 - HB3 PRO 35 (0.08) kept HB VAL 105 - HB VAL 105 (0.05) kept Peak 1974 (2.04, 2.03, 33.01 ppm): 1 diagonal assignment: HB3 LYS+ 110 - HB3 LYS+ 110 (0.80) kept Peak 1988 (1.78, 1.79, 33.13 ppm): 1 diagonal assignment: HB3 LYS+ 108 - HB3 LYS+ 108 (0.52) kept Peak 1992 (1.63, 2.03, 32.94 ppm): 16 chemical-shift based assignments, quality = 0.298, support = 3.97, residual support = 28.2: O HG2 LYS+ 110 - HB3 LYS+ 110 2.89 +/- 0.25 79.503% * 94.7485% (0.30 10.0 1.00 3.97 28.20) = 99.920% kept T HG12 ILE 101 - HB3 LYS+ 110 16.26 +/- 3.28 0.740% * 2.8338% (0.89 1.0 10.00 0.02 0.02) = 0.028% HB VAL 122 - HB3 LYS+ 110 12.12 +/- 5.92 6.359% * 0.2753% (0.87 1.0 1.00 0.02 0.02) = 0.023% HB ILE 68 - HB3 MET 118 15.24 +/- 3.53 2.769% * 0.1384% (0.44 1.0 1.00 0.02 0.02) = 0.005% HB ILE 68 - HB3 LYS+ 110 16.55 +/- 6.26 1.290% * 0.2753% (0.87 1.0 1.00 0.02 0.02) = 0.005% HG3 LYS+ 78 - HB3 LYS+ 110 19.94 +/- 5.71 1.488% * 0.1986% (0.63 1.0 1.00 0.02 0.02) = 0.004% HG LEU 43 - HB3 MET 118 17.82 +/- 5.24 1.463% * 0.1384% (0.44 1.0 1.00 0.02 0.02) = 0.003% HG LEU 23 - HB3 LYS+ 110 19.32 +/- 4.56 0.660% * 0.2963% (0.93 1.0 1.00 0.02 0.02) = 0.003% HB VAL 122 - HB3 MET 118 12.53 +/- 1.90 1.290% * 0.1384% (0.44 1.0 1.00 0.02 0.02) = 0.002% HB3 ARG+ 22 - HB3 LYS+ 110 19.38 +/- 5.51 1.025% * 0.1615% (0.51 1.0 1.00 0.02 0.02) = 0.002% HG3 LYS+ 78 - HB3 MET 118 16.17 +/- 4.38 1.062% * 0.0999% (0.31 1.0 1.00 0.02 0.02) = 0.001% HG LEU 43 - HB3 LYS+ 110 19.02 +/- 2.93 0.338% * 0.2753% (0.87 1.0 1.00 0.02 0.02) = 0.001% HG12 ILE 101 - HB3 MET 118 20.13 +/- 5.98 0.575% * 0.1425% (0.45 1.0 1.00 0.02 0.02) = 0.001% HG LEU 23 - HB3 MET 118 21.42 +/- 4.89 0.348% * 0.1490% (0.47 1.0 1.00 0.02 0.02) = 0.001% HB3 ARG+ 22 - HB3 MET 118 21.37 +/- 4.87 0.408% * 0.0812% (0.26 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 110 - HB3 MET 118 17.91 +/- 3.92 0.684% * 0.0476% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 1997 (0.92, 2.03, 32.99 ppm): 28 chemical-shift based assignments, quality = 0.821, support = 1.93, residual support = 28.0: O HG3 LYS+ 110 - HB3 LYS+ 110 2.55 +/- 0.20 46.082% * 95.9427% (0.83 10.0 1.93 28.20) = 99.029% kept HG3 LYS+ 117 - HB3 MET 118 5.05 +/- 1.27 14.593% * 2.8755% (0.30 1.0 1.59 2.31) = 0.940% kept QG2 VAL 80 - HB3 MET 118 14.02 +/- 4.68 8.542% * 0.0446% (0.37 1.0 0.02 0.02) = 0.009% QD1 LEU 67 - HB3 LYS+ 110 12.05 +/- 4.60 1.736% * 0.0786% (0.65 1.0 0.02 0.02) = 0.003% QG2 VAL 62 - HB3 LYS+ 110 13.40 +/- 5.49 6.493% * 0.0200% (0.17 1.0 0.02 0.02) = 0.003% QD1 LEU 17 - HB3 MET 118 14.53 +/- 6.24 4.483% * 0.0230% (0.19 1.0 0.02 0.02) = 0.002% QG2 VAL 105 - HB3 LYS+ 110 10.67 +/- 2.73 1.495% * 0.0602% (0.50 1.0 0.02 0.02) = 0.002% QG1 VAL 105 - HB3 LYS+ 110 11.51 +/- 3.21 1.739% * 0.0513% (0.43 1.0 0.02 0.02) = 0.002% QG2 VAL 40 - HB3 MET 118 15.65 +/- 5.22 2.088% * 0.0248% (0.21 1.0 0.02 0.02) = 0.001% QG2 VAL 87 - HB3 MET 118 16.81 +/- 6.48 1.836% * 0.0248% (0.21 1.0 0.02 0.02) = 0.001% QD1 LEU 67 - HB3 MET 118 11.03 +/- 2.93 1.290% * 0.0324% (0.27 1.0 0.02 0.02) = 0.001% HG12 ILE 68 - HB3 LYS+ 110 16.07 +/- 6.07 0.452% * 0.0916% (0.76 1.0 0.02 0.02) = 0.001% HG3 LYS+ 117 - HB3 LYS+ 110 17.30 +/- 4.26 0.421% * 0.0875% (0.73 1.0 0.02 0.02) = 0.001% QG1 VAL 47 - HB3 LYS+ 110 15.09 +/- 3.74 0.494% * 0.0694% (0.58 1.0 0.02 0.02) = 0.001% QG1 VAL 80 - HB3 MET 118 14.02 +/- 4.99 3.019% * 0.0105% (0.09 1.0 0.02 0.02) = 0.001% QG2 VAL 87 - HB3 LYS+ 110 20.01 +/- 5.30 0.513% * 0.0602% (0.50 1.0 0.02 0.02) = 0.001% QG2 VAL 80 - HB3 LYS+ 110 17.05 +/- 3.10 0.207% * 0.1083% (0.90 1.0 0.02 0.02) = 0.001% QD1 LEU 17 - HB3 LYS+ 110 17.08 +/- 5.01 0.352% * 0.0557% (0.46 1.0 0.02 0.02) = 0.000% HG12 ILE 68 - HB3 MET 118 14.90 +/- 3.21 0.491% * 0.0378% (0.31 1.0 0.02 0.02) = 0.000% HB2 ARG+ 84 - HB3 LYS+ 110 20.01 +/- 5.10 0.219% * 0.0648% (0.54 1.0 0.02 0.02) = 0.000% QG2 VAL 40 - HB3 LYS+ 110 17.65 +/- 3.24 0.210% * 0.0602% (0.50 1.0 0.02 0.02) = 0.000% QG1 VAL 47 - HB3 MET 118 16.08 +/- 3.99 0.419% * 0.0286% (0.24 1.0 0.02 0.02) = 0.000% HB2 ARG+ 84 - HB3 MET 118 16.84 +/- 5.25 0.444% * 0.0267% (0.22 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB3 MET 118 17.91 +/- 4.27 0.266% * 0.0409% (0.34 1.0 0.02 0.02) = 0.000% QG2 VAL 62 - HB3 MET 118 15.07 +/- 5.20 1.204% * 0.0083% (0.07 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - HB3 MET 118 19.94 +/- 5.13 0.371% * 0.0212% (0.18 1.0 0.02 0.02) = 0.000% QG2 VAL 105 - HB3 MET 118 19.33 +/- 4.66 0.304% * 0.0248% (0.21 1.0 0.02 0.02) = 0.000% QG1 VAL 80 - HB3 LYS+ 110 17.07 +/- 3.88 0.237% * 0.0255% (0.21 1.0 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 1998 (8.07, 1.97, 32.89 ppm): 25 chemical-shift based assignments, quality = 0.184, support = 2.32, residual support = 6.07: O HN MET 118 - HB3 MET 118 2.67 +/- 0.56 38.632% * 43.3230% (0.10 10.0 2.37 6.96) = 77.374% kept HN ASN 15 - HB VAL 13 4.85 +/- 0.84 10.615% * 19.3644% (0.38 1.0 2.45 4.43) = 9.503% kept HN CYS 121 - HB VAL 13 18.86 +/- 8.32 7.537% * 27.0471% (0.67 1.0 1.95 2.32) = 9.425% kept HN LYS+ 110 - HB2 LYS+ 108 5.59 +/- 1.57 10.168% * 4.2662% (0.15 1.0 1.33 0.84) = 2.006% kept HN CYS 121 - HB2 GLU- 75 7.29 +/- 2.43 10.325% * 2.7740% (0.06 1.0 2.32 2.16) = 1.324% kept HN VAL 122 - HB2 GLU- 75 6.83 +/- 2.34 6.624% * 0.8759% (0.02 1.0 1.99 2.08) = 0.268% kept HN VAL 122 - HB VAL 13 20.09 +/- 7.87 1.137% * 1.0331% (0.25 1.0 0.20 0.02) = 0.054% HN MET 118 - HB VAL 13 19.24 +/-10.27 1.903% * 0.2185% (0.53 1.0 0.02 0.02) = 0.019% HN LYS+ 110 - HB VAL 13 25.27 +/- 7.45 0.524% * 0.2778% (0.67 1.0 0.02 0.02) = 0.007% HN CYS 121 - HB3 MET 118 8.48 +/- 1.22 1.889% * 0.0551% (0.13 1.0 0.02 0.02) = 0.005% HN LYS+ 110 - HB2 GLU- 75 14.39 +/- 5.16 3.146% * 0.0239% (0.06 1.0 0.02 0.02) = 0.003% HN ASN 15 - HB3 MET 118 18.04 +/- 9.39 1.590% * 0.0314% (0.08 1.0 0.02 0.02) = 0.002% HN VAL 122 - HB2 LYS+ 108 15.23 +/- 4.75 1.559% * 0.0236% (0.06 1.0 0.02 0.02) = 0.002% HN CYS 121 - HB2 LYS+ 108 16.66 +/- 4.41 0.541% * 0.0639% (0.15 1.0 0.02 0.02) = 0.002% HN MET 118 - HB3 LYS+ 55 22.39 +/- 6.68 0.279% * 0.0902% (0.22 1.0 0.02 0.02) = 0.001% HN CYS 121 - HB3 LYS+ 55 20.29 +/- 5.44 0.204% * 0.1147% (0.28 1.0 0.02 0.02) = 0.001% HN LYS+ 110 - HB3 MET 118 17.48 +/- 3.41 0.391% * 0.0551% (0.13 1.0 0.02 0.02) = 0.001% HN VAL 122 - HB3 MET 118 10.87 +/- 1.53 0.865% * 0.0204% (0.05 1.0 0.02 0.02) = 0.001% HN MET 118 - HB2 LYS+ 108 19.61 +/- 4.36 0.235% * 0.0503% (0.12 1.0 0.02 0.02) = 0.001% HN VAL 122 - HB3 LYS+ 55 19.88 +/- 5.36 0.270% * 0.0424% (0.10 1.0 0.02 0.02) = 0.001% HN LYS+ 110 - HB3 LYS+ 55 21.58 +/- 4.13 0.097% * 0.1147% (0.28 1.0 0.02 0.02) = 0.001% HN MET 118 - HB2 GLU- 75 12.94 +/- 2.57 0.574% * 0.0188% (0.05 1.0 0.02 0.02) = 0.000% HN ASN 15 - HB2 GLU- 75 16.49 +/- 5.37 0.641% * 0.0136% (0.03 1.0 0.02 0.02) = 0.000% HN ASN 15 - HB3 LYS+ 55 24.18 +/- 4.18 0.112% * 0.0654% (0.16 1.0 0.02 0.02) = 0.000% HN ASN 15 - HB2 LYS+ 108 25.66 +/- 6.35 0.144% * 0.0364% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 1999 (4.67, 2.58, 32.91 ppm): 5 chemical-shift based assignments, quality = 0.109, support = 0.02, residual support = 0.02: HA ASN 89 - HB3 PRO 35 14.62 +/- 5.09 26.366% * 33.5053% (0.13 0.02 0.02) = 44.967% kept HA TYR 83 - HB3 PRO 35 16.23 +/- 4.45 16.504% * 34.4108% (0.13 0.02 0.02) = 28.908% kept HA GLN 16 - HB3 PRO 35 11.21 +/- 3.60 35.121% * 7.7295% (0.03 0.02 0.02) = 13.818% kept HA LYS+ 120 - HB3 PRO 35 19.16 +/- 5.15 9.251% * 19.6558% (0.08 0.02 0.02) = 9.256% kept HA VAL 99 - HB3 PRO 35 18.27 +/- 2.69 12.757% * 4.6986% (0.02 0.02 0.02) = 3.051% kept Distance limit 4.60 A violated in 17 structures by 4.60 A, eliminated. Peak unassigned. Peak 2000 (4.53, 1.79, 32.73 ppm): 5 chemical-shift based assignments, quality = 0.477, support = 0.02, residual support = 0.02: HA ALA 103 - HB3 LYS+ 63 15.13 +/- 7.00 25.391% * 37.3801% (0.64 0.02 0.02) = 43.822% kept HB THR 46 - HB3 LYS+ 63 12.24 +/- 3.52 26.827% * 25.0566% (0.43 0.02 0.02) = 31.036% kept HA LEU 17 - HB3 LYS+ 63 19.03 +/- 4.89 11.731% * 21.9289% (0.37 0.02 0.02) = 11.877% kept HA LYS+ 55 - HB3 LYS+ 63 14.62 +/- 4.47 19.508% * 9.6582% (0.17 0.02 0.02) = 8.699% kept HB THR 79 - HB3 LYS+ 63 17.03 +/- 5.36 16.543% * 5.9763% (0.10 0.02 0.02) = 4.565% kept Distance limit 4.47 A violated in 18 structures by 3.61 A, eliminated. Peak unassigned. Peak 2001 (4.00, 1.96, 32.85 ppm): 20 chemical-shift based assignments, quality = 0.484, support = 2.31, residual support = 12.4: O T HA VAL 13 - HB VAL 13 2.49 +/- 0.20 74.576% * 98.5452% (0.48 10.0 10.00 2.31 12.37) = 99.984% kept HA1 GLY 92 - HB VAL 13 11.74 +/- 5.87 9.124% * 0.0698% (0.34 1.0 1.00 0.02 0.02) = 0.009% HB THR 95 - HB VAL 13 13.77 +/- 3.76 0.945% * 0.1422% (0.70 1.0 1.00 0.02 0.02) = 0.002% T HA VAL 13 - HB3 LYS+ 55 25.87 +/- 4.77 0.176% * 0.6088% (0.30 1.0 10.00 0.02 0.02) = 0.001% HA THR 38 - HB VAL 13 15.50 +/- 3.11 0.508% * 0.1406% (0.69 1.0 1.00 0.02 0.02) = 0.001% HB THR 95 - HB2 LYS+ 108 21.82 +/- 5.91 1.750% * 0.0203% (0.10 1.0 1.00 0.02 0.02) = 0.000% HA THR 38 - HB3 LYS+ 55 19.00 +/- 3.86 0.338% * 0.0869% (0.43 1.0 1.00 0.02 0.02) = 0.000% HB THR 95 - HB2 GLU- 75 14.40 +/- 4.61 1.481% * 0.0175% (0.09 1.0 1.00 0.02 1.12) = 0.000% T HA VAL 13 - HB2 LYS+ 108 27.08 +/- 6.62 0.154% * 0.1405% (0.07 1.0 10.00 0.02 0.02) = 0.000% HA1 GLY 92 - HB2 GLU- 75 14.58 +/- 6.86 2.406% * 0.0086% (0.04 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 92 - HB2 PRO 116 18.17 +/- 8.35 3.918% * 0.0045% (0.02 1.0 1.00 0.02 0.02) = 0.000% HA THR 38 - HB2 GLU- 75 14.69 +/- 4.19 0.980% * 0.0173% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB THR 95 - HB3 LYS+ 55 20.93 +/- 3.11 0.181% * 0.0878% (0.43 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 92 - HB3 LYS+ 55 23.53 +/- 5.00 0.273% * 0.0431% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB THR 95 - HB2 PRO 116 19.50 +/- 7.00 0.876% * 0.0092% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA VAL 13 - HB2 GLU- 75 18.25 +/- 5.88 0.664% * 0.0121% (0.06 1.0 1.00 0.02 0.02) = 0.000% HA THR 38 - HB2 PRO 116 18.59 +/- 6.26 0.634% * 0.0091% (0.04 1.0 1.00 0.02 0.02) = 0.000% HA VAL 13 - HB2 PRO 116 21.05 +/- 9.38 0.704% * 0.0064% (0.03 1.0 1.00 0.02 0.02) = 0.000% HA THR 38 - HB2 LYS+ 108 23.60 +/- 4.89 0.128% * 0.0201% (0.10 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 92 - HB2 LYS+ 108 24.22 +/- 6.07 0.184% * 0.0100% (0.05 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 2018 (1.75, 2.03, 32.81 ppm): 18 chemical-shift based assignments, quality = 0.406, support = 0.661, residual support = 1.9: HB2 LYS+ 117 - HB3 MET 118 4.31 +/- 0.75 37.469% * 43.8744% (0.40 1.00 0.73 2.31) = 81.888% kept HB ILE 48 - HB3 LYS+ 110 17.54 +/- 5.34 8.886% * 28.7702% (0.49 1.00 0.40 0.02) = 12.734% kept HB3 LEU 23 - HB3 GLU- 75 15.29 +/- 5.46 8.964% * 4.5897% (0.07 1.00 0.44 0.18) = 2.049% kept T HB3 GLU- 18 - HB3 LYS+ 110 20.60 +/- 5.27 4.024% * 10.0576% (0.34 10.00 0.02 0.02) = 2.016% kept HB3 GLU- 18 - HB3 MET 118 17.99 +/- 7.39 9.498% * 0.6418% (0.22 1.00 0.02 0.02) = 0.304% kept HB2 LYS+ 117 - HB3 LYS+ 110 16.56 +/- 4.31 2.163% * 1.8738% (0.63 1.00 0.02 0.02) = 0.202% kept HB2 LEU 17 - HB3 GLU- 75 12.34 +/- 6.42 14.561% * 0.2572% (0.09 1.00 0.02 0.02) = 0.187% kept HB2 LEU 17 - HB3 MET 118 16.71 +/- 8.23 1.915% * 1.4190% (0.48 1.00 0.02 0.02) = 0.135% kept HB2 LEU 17 - HB3 LYS+ 110 20.57 +/- 6.78 1.219% * 2.2235% (0.75 1.00 0.02 0.02) = 0.135% kept T HB3 GLU- 18 - HB3 GLU- 75 14.01 +/- 4.54 2.258% * 1.1634% (0.04 10.00 0.02 0.02) = 0.131% kept HB3 LEU 23 - HB3 LYS+ 110 19.34 +/- 5.42 0.953% * 1.7963% (0.61 1.00 0.02 0.02) = 0.085% HB ILE 48 - HB3 MET 118 19.49 +/- 5.56 0.974% * 0.9261% (0.31 1.00 0.02 0.02) = 0.045% HB3 LEU 23 - HB3 MET 118 21.68 +/- 5.04 0.395% * 1.1464% (0.39 1.00 0.02 0.02) = 0.023% HB2 LYS+ 117 - HB3 GLU- 75 13.98 +/- 2.86 1.769% * 0.2168% (0.07 1.00 0.02 0.02) = 0.019% HG3 ARG+ 53 - HB3 LYS+ 110 21.36 +/- 5.45 0.743% * 0.4994% (0.17 1.00 0.02 0.02) = 0.018% HB ILE 48 - HB3 GLU- 75 14.64 +/- 2.96 1.499% * 0.1679% (0.06 1.00 0.02 0.02) = 0.013% HG3 ARG+ 53 - HB3 MET 118 23.07 +/- 6.55 0.653% * 0.3187% (0.11 1.00 0.02 0.02) = 0.010% HG3 ARG+ 53 - HB3 GLU- 75 17.42 +/- 5.41 2.056% * 0.0578% (0.02 1.00 0.02 0.02) = 0.006% Distance limit 4.04 A violated in 0 structures by 0.09 A, kept. Peak 2019 (1.61, 2.12, 32.96 ppm): 54 chemical-shift based assignments, quality = 0.212, support = 2.24, residual support = 28.1: O HG2 LYS+ 110 - HB2 LYS+ 110 2.56 +/- 0.20 61.786% * 84.2159% (0.21 10.0 1.00 2.25 28.20) = 99.708% kept T HG LEU 43 - HB3 PRO 35 10.78 +/- 2.23 1.614% * 3.9762% (0.24 1.0 10.00 0.08 0.02) = 0.123% kept T HG LEU 43 - HB VAL 87 15.68 +/- 5.13 1.621% * 2.1799% (0.55 1.0 10.00 0.02 0.02) = 0.068% T HG LEU 43 - HB2 MET 118 17.56 +/- 5.37 0.906% * 0.8961% (0.23 1.0 10.00 0.02 0.02) = 0.016% HD3 LYS+ 32 - HB VAL 87 16.82 +/- 6.42 2.231% * 0.2698% (0.68 1.0 1.00 0.02 0.02) = 0.012% HB ILE 68 - HB VAL 105 18.40 +/- 7.83 2.596% * 0.1776% (0.45 1.0 1.00 0.02 0.02) = 0.009% HB ILE 68 - HB2 MET 118 14.58 +/- 3.69 4.990% * 0.0896% (0.23 1.0 1.00 0.02 0.02) = 0.009% HG2 LYS+ 110 - HB VAL 105 12.97 +/- 3.08 1.611% * 0.2721% (0.68 1.0 1.00 0.02 0.02) = 0.008% T HG LEU 43 - HB VAL 105 21.44 +/- 3.60 0.152% * 1.7758% (0.45 1.0 10.00 0.02 0.02) = 0.005% HB3 LYS+ 32 - HB VAL 87 17.03 +/- 6.35 1.988% * 0.1040% (0.26 1.0 1.00 0.02 0.02) = 0.004% HG12 ILE 101 - HB VAL 105 11.89 +/- 2.21 0.925% * 0.1665% (0.42 1.0 1.00 0.02 0.02) = 0.003% T HG LEU 43 - HB2 LYS+ 110 19.03 +/- 2.96 0.231% * 0.5497% (0.14 1.0 10.00 0.02 0.02) = 0.002% HG3 LYS+ 78 - HB VAL 87 15.53 +/- 2.32 0.376% * 0.3022% (0.76 1.0 1.00 0.02 0.02) = 0.002% T HG12 ILE 101 - HB3 PRO 35 21.61 +/- 2.84 0.124% * 0.9087% (0.23 1.0 10.00 0.02 0.02) = 0.002% HD3 LYS+ 32 - HB2 MET 118 17.54 +/- 6.06 0.998% * 0.1109% (0.28 1.0 1.00 0.02 0.02) = 0.002% HB VAL 122 - HB2 LYS+ 110 12.26 +/- 6.09 1.771% * 0.0550% (0.14 1.0 1.00 0.02 0.02) = 0.002% HD3 LYS+ 32 - HB3 PRO 35 11.58 +/- 1.66 0.796% * 0.1200% (0.30 1.0 1.00 0.02 0.02) = 0.002% HG3 LYS+ 78 - HB2 MET 118 15.51 +/- 4.52 0.648% * 0.1242% (0.31 1.0 1.00 0.02 0.02) = 0.002% HB VAL 122 - HB VAL 105 17.94 +/- 6.11 0.444% * 0.1776% (0.45 1.0 1.00 0.02 0.02) = 0.002% HB VAL 122 - HB3 PRO 35 20.77 +/- 4.22 0.789% * 0.0969% (0.24 1.0 1.00 0.02 0.02) = 0.001% HB VAL 122 - HB2 MET 118 12.33 +/- 2.06 0.834% * 0.0896% (0.23 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 110 - HB VAL 87 25.14 +/- 6.55 0.213% * 0.3340% (0.84 1.0 1.00 0.02 0.02) = 0.001% HB VAL 122 - HB VAL 87 19.27 +/- 5.28 0.312% * 0.2180% (0.55 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 78 - HB2 LYS+ 110 20.08 +/- 6.03 0.820% * 0.0762% (0.19 1.0 1.00 0.02 0.02) = 0.001% HG LEU 23 - HB VAL 105 17.46 +/- 4.54 0.416% * 0.1444% (0.36 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 78 - HB VAL 105 22.89 +/- 6.92 0.227% * 0.2462% (0.62 1.0 1.00 0.02 0.02) = 0.001% HB ILE 68 - HB VAL 87 19.74 +/- 4.53 0.255% * 0.2180% (0.55 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 78 - HB3 PRO 35 18.63 +/- 4.91 0.405% * 0.1344% (0.34 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 110 - HB2 MET 118 18.01 +/- 3.86 0.346% * 0.1373% (0.35 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 32 - HB3 PRO 35 10.95 +/- 0.75 0.870% * 0.0462% (0.12 1.0 1.00 0.02 0.02) = 0.001% HB ILE 68 - HB2 LYS+ 110 16.59 +/- 6.29 0.677% * 0.0550% (0.14 1.0 1.00 0.02 0.02) = 0.001% HB ILE 68 - HB3 PRO 35 19.92 +/- 5.62 0.341% * 0.0969% (0.24 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 110 - HB VAL 125 16.94 +/- 7.27 1.070% * 0.0276% (0.07 1.0 1.00 0.02 0.02) = 0.001% HB VAL 122 - HB VAL 125 9.84 +/- 1.69 1.596% * 0.0180% (0.05 1.0 1.00 0.02 0.84) = 0.001% HD3 LYS+ 32 - HB VAL 105 23.37 +/- 4.82 0.128% * 0.2198% (0.55 1.0 1.00 0.02 0.02) = 0.001% HG12 ILE 101 - HB VAL 87 22.48 +/- 4.03 0.127% * 0.2044% (0.51 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 32 - HB2 MET 118 17.69 +/- 6.00 0.558% * 0.0428% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG12 ILE 101 - HB2 MET 118 19.87 +/- 6.01 0.284% * 0.0840% (0.21 1.0 1.00 0.02 0.02) = 0.000% HG LEU 23 - HB VAL 87 22.08 +/- 3.68 0.130% * 0.1773% (0.45 1.0 1.00 0.02 0.02) = 0.000% T HG LEU 43 - HB VAL 125 23.58 +/- 3.48 0.114% * 0.1803% (0.05 1.0 10.00 0.02 0.02) = 0.000% HD3 LYS+ 32 - HB2 LYS+ 110 20.31 +/- 5.42 0.296% * 0.0680% (0.17 1.0 1.00 0.02 0.02) = 0.000% HG12 ILE 101 - HB2 LYS+ 110 16.35 +/- 3.33 0.348% * 0.0515% (0.13 1.0 1.00 0.02 0.02) = 0.000% HG LEU 23 - HB2 LYS+ 110 19.34 +/- 4.63 0.383% * 0.0447% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 110 - HB3 PRO 35 24.76 +/- 4.40 0.113% * 0.1485% (0.37 1.0 1.00 0.02 0.02) = 0.000% HG LEU 23 - HB2 MET 118 21.20 +/- 4.75 0.180% * 0.0729% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB ILE 68 - HB VAL 125 15.58 +/- 3.68 0.710% * 0.0180% (0.05 1.0 1.00 0.02 0.02) = 0.000% HG LEU 23 - HB3 PRO 35 20.12 +/- 2.21 0.162% * 0.0788% (0.20 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 78 - HB VAL 125 17.63 +/- 4.41 0.427% * 0.0250% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 32 - HB VAL 105 23.65 +/- 4.40 0.115% * 0.0847% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 32 - HB2 LYS+ 110 20.37 +/- 5.34 0.305% * 0.0262% (0.07 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 32 - HB VAL 125 23.73 +/- 6.46 0.223% * 0.0223% (0.06 1.0 1.00 0.02 0.02) = 0.000% HG12 ILE 101 - HB VAL 125 23.37 +/- 4.79 0.168% * 0.0169% (0.04 1.0 1.00 0.02 0.02) = 0.000% HG LEU 23 - HB VAL 125 25.45 +/- 4.88 0.103% * 0.0147% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 32 - HB VAL 125 24.17 +/- 5.66 0.146% * 0.0086% (0.02 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 2020 (1.53, 2.03, 32.90 ppm): 24 chemical-shift based assignments, quality = 0.0631, support = 0.658, residual support = 4.17: HB3 LEU 90 - HB3 GLU- 75 12.91 +/- 8.33 15.534% * 19.6147% (0.02 1.18 8.33) = 49.222% kept QG2 THR 24 - HB3 GLU- 75 15.57 +/- 6.06 9.457% * 9.0761% (0.03 0.30 0.10) = 13.865% kept HG13 ILE 29 - HB3 GLU- 75 13.21 +/- 4.86 7.438% * 5.7892% (0.02 0.25 0.02) = 6.956% kept HD3 LYS+ 108 - HB3 LYS+ 110 7.89 +/- 1.48 11.506% * 2.9568% (0.16 0.02 0.84) = 5.496% kept HG12 ILE 29 - HB3 GLU- 75 13.00 +/- 4.91 9.037% * 3.3484% (0.01 0.25 0.02) = 4.888% kept QB ALA 42 - HB3 MET 118 14.77 +/- 6.19 8.507% * 2.0525% (0.11 0.02 0.02) = 2.821% kept HG3 LYS+ 72 - HB3 MET 118 14.70 +/- 3.58 4.121% * 3.5378% (0.19 0.02 0.02) = 2.355% kept HG3 LYS+ 72 - HB3 LYS+ 110 16.80 +/- 6.88 2.009% * 5.7590% (0.31 0.02 0.02) = 1.869% kept QG2 THR 24 - HB3 LYS+ 110 18.30 +/- 5.42 1.474% * 7.5693% (0.41 0.02 0.02) = 1.803% kept HB2 LYS+ 72 - HB3 MET 118 13.78 +/- 3.01 4.203% * 2.5862% (0.14 0.02 0.02) = 1.756% kept HB2 LYS+ 72 - HB3 LYS+ 110 16.31 +/- 6.16 2.446% * 4.2099% (0.23 0.02 0.02) = 1.663% kept HB3 LEU 90 - HB3 MET 118 18.58 +/- 7.77 2.970% * 2.5862% (0.14 0.02 0.02) = 1.241% kept HB2 LYS+ 72 - HB3 GLU- 75 9.79 +/- 1.63 5.267% * 1.2540% (0.02 0.08 0.02) = 1.067% kept HG13 ILE 29 - HB3 LYS+ 110 18.00 +/- 4.89 0.947% * 5.7590% (0.31 0.02 0.02) = 0.881% kept HB3 LEU 90 - HB3 LYS+ 110 21.66 +/- 8.02 1.170% * 4.2099% (0.23 0.02 0.02) = 0.796% kept QB ALA 42 - HB3 LYS+ 110 16.72 +/- 4.07 1.365% * 3.3412% (0.18 0.02 0.02) = 0.737% kept HG12 ILE 29 - HB3 LYS+ 110 17.99 +/- 4.54 0.925% * 3.3412% (0.18 0.02 0.02) = 0.499% kept HG13 ILE 29 - HB3 MET 118 19.24 +/- 5.28 0.855% * 3.5378% (0.19 0.02 0.02) = 0.489% kept QG2 THR 24 - HB3 MET 118 21.02 +/- 5.08 0.584% * 4.6499% (0.25 0.02 0.02) = 0.439% kept HD3 LYS+ 108 - HB3 MET 118 20.37 +/- 5.56 1.385% * 1.8164% (0.10 0.02 0.02) = 0.406% kept HG12 ILE 29 - HB3 MET 118 18.91 +/- 5.26 0.912% * 2.0525% (0.11 0.02 0.02) = 0.303% kept HG3 LYS+ 72 - HB3 GLU- 75 10.79 +/- 1.81 3.851% * 0.4549% (0.02 0.02 0.02) = 0.283% kept QB ALA 42 - HB3 GLU- 75 11.50 +/- 3.12 2.904% * 0.2639% (0.01 0.02 0.02) = 0.124% kept HD3 LYS+ 108 - HB3 GLU- 75 17.18 +/- 3.96 1.135% * 0.2335% (0.01 0.02 0.02) = 0.043% Distance limit 4.34 A violated in 2 structures by 0.62 A, kept. Too many assignments. Peak unassigned. Peak 2021 (1.45, 1.80, 32.89 ppm): 33 chemical-shift based assignments, quality = 0.0799, support = 2.47, residual support = 8.66: O T HG2 PRO 59 - HB2 PRO 59 2.68 +/- 0.21 28.923% * 62.7465% (0.08 10.0 10.00 2.24 7.50) = 81.159% kept HG3 LYS+ 60 - HB2 PRO 59 3.22 +/- 0.90 23.206% * 13.4559% (0.08 1.0 1.00 4.29 17.34) = 13.964% kept HG3 LYS+ 113 - HB3 LYS+ 63 14.75 +/- 9.97 5.112% * 11.1558% (0.16 1.0 1.00 1.63 4.25) = 2.550% kept HG3 LYS+ 60 - HB3 LYS+ 63 8.97 +/- 2.62 4.596% * 5.9987% (0.22 1.0 1.00 0.65 0.25) = 1.233% kept HD3 LYS+ 113 - HB3 LYS+ 63 15.38 +/-10.33 6.703% * 3.0014% (0.13 1.0 1.00 0.54 4.25) = 0.900% kept HG2 PRO 59 - HB3 LYS+ 63 10.45 +/- 2.69 1.606% * 1.2624% (0.22 1.0 1.00 0.14 0.02) = 0.091% HG3 LYS+ 55 - HB3 LYS+ 63 12.85 +/- 4.95 4.276% * 0.1198% (0.14 1.0 1.00 0.02 0.02) = 0.023% HG13 ILE 48 - HB3 LYS+ 63 8.72 +/- 3.63 2.929% * 0.1454% (0.17 1.0 1.00 0.02 0.13) = 0.019% HB3 LEU 67 - HB3 LYS+ 63 12.65 +/- 3.36 3.369% * 0.0794% (0.10 1.0 1.00 0.02 0.02) = 0.012% HB3 LEU 67 - HB2 PRO 59 13.92 +/- 6.45 7.574% * 0.0271% (0.03 1.0 1.00 0.02 0.02) = 0.009% HB3 LEU 67 - HB3 LYS+ 108 15.84 +/- 5.95 2.301% * 0.0762% (0.09 1.0 1.00 0.02 0.50) = 0.008% HD3 LYS+ 113 - HB3 LYS+ 108 12.62 +/- 3.85 1.248% * 0.1069% (0.13 1.0 1.00 0.02 0.02) = 0.006% HG LEU 90 - HB3 LYS+ 63 20.83 +/- 6.81 0.483% * 0.1836% (0.22 1.0 1.00 0.02 0.02) = 0.004% HG3 LYS+ 113 - HB3 LYS+ 108 11.95 +/- 3.11 0.662% * 0.1314% (0.16 1.0 1.00 0.02 0.02) = 0.004% HG3 LYS+ 55 - HB2 PRO 59 10.74 +/- 3.40 1.742% * 0.0410% (0.05 1.0 1.00 0.02 0.02) = 0.003% HG LEU 90 - HB3 LYS+ 108 23.17 +/- 8.29 0.314% * 0.1762% (0.21 1.0 1.00 0.02 0.02) = 0.002% QG2 THR 38 - HB3 LYS+ 63 14.46 +/- 3.35 0.484% * 0.0870% (0.10 1.0 1.00 0.02 0.02) = 0.002% HG13 ILE 48 - HB2 PRO 59 9.58 +/- 2.09 0.773% * 0.0497% (0.06 1.0 1.00 0.02 0.02) = 0.002% HD3 LYS+ 44 - HB3 LYS+ 63 12.49 +/- 3.67 0.566% * 0.0528% (0.06 1.0 1.00 0.02 0.02) = 0.001% HG13 ILE 48 - HB3 LYS+ 108 17.96 +/- 4.11 0.174% * 0.1395% (0.17 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 44 - HB3 LYS+ 108 20.05 +/- 5.35 0.364% * 0.0507% (0.06 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 60 - HB3 LYS+ 108 19.23 +/- 3.26 0.093% * 0.1762% (0.21 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 59 - HB3 LYS+ 108 20.05 +/- 3.18 0.088% * 0.1762% (0.21 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 113 - HB2 PRO 59 17.79 +/- 7.54 0.319% * 0.0468% (0.06 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 38 - HB3 LYS+ 108 18.97 +/- 4.42 0.158% * 0.0835% (0.10 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 38 - HB2 PRO 59 14.93 +/- 3.87 0.439% * 0.0297% (0.04 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 113 - HB2 PRO 59 18.16 +/- 8.20 0.343% * 0.0381% (0.05 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 55 - HB3 LYS+ 108 21.99 +/- 4.98 0.104% * 0.1150% (0.14 1.0 1.00 0.02 0.02) = 0.001% QB ALA 91 - HB3 LYS+ 63 18.68 +/- 4.60 0.147% * 0.0722% (0.09 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 44 - HB2 PRO 59 13.30 +/- 4.34 0.580% * 0.0180% (0.02 1.0 1.00 0.02 0.02) = 0.000% QB ALA 91 - HB3 LYS+ 108 20.55 +/- 5.18 0.144% * 0.0693% (0.08 1.0 1.00 0.02 0.02) = 0.000% HG LEU 90 - HB2 PRO 59 22.47 +/- 5.14 0.074% * 0.0627% (0.08 1.0 1.00 0.02 0.02) = 0.000% QB ALA 91 - HB2 PRO 59 19.58 +/- 3.70 0.108% * 0.0247% (0.03 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 2022 (1.43, 2.03, 32.92 ppm): 36 chemical-shift based assignments, quality = 0.758, support = 0.653, residual support = 0.824: HG3 LYS+ 113 - HB3 LYS+ 110 8.62 +/- 2.65 6.246% * 61.2342% (0.98 0.61 0.02) = 72.309% kept HG LEU 67 - HB3 GLU- 75 7.11 +/- 2.57 12.361% * 2.7833% (0.01 2.31 5.61) = 6.504% kept HG LEU 90 - HB3 GLU- 75 13.43 +/- 7.63 8.043% * 3.4006% (0.07 0.45 8.33) = 5.170% kept HG2 PRO 59 - HB3 GLU- 75 15.08 +/- 6.61 3.997% * 3.0806% (0.03 0.96 0.23) = 2.328% kept HD3 LYS+ 113 - HB3 LYS+ 110 9.24 +/- 2.88 6.375% * 1.9269% (0.93 0.02 0.02) = 2.322% kept HG3 LYS+ 60 - HB3 GLU- 75 15.12 +/- 5.94 6.028% * 1.5627% (0.03 0.49 0.02) = 1.781% kept HD3 LYS+ 113 - HB3 GLU- 75 14.18 +/- 4.95 5.287% * 1.5996% (0.07 0.22 0.02) = 1.599% kept HG3 LYS+ 113 - HB3 GLU- 75 13.57 +/- 4.83 3.827% * 1.6761% (0.08 0.22 0.02) = 1.213% kept HG13 ILE 48 - HB3 LYS+ 110 17.60 +/- 5.09 2.552% * 2.2868% (0.25 0.09 0.02) = 1.103% kept QB ALA 91 - HB3 GLU- 75 12.33 +/- 6.01 5.689% * 0.8923% (0.06 0.14 0.63) = 0.960% kept QG2 THR 38 - HB3 MET 118 15.40 +/- 6.04 4.317% * 0.7608% (0.37 0.02 0.02) = 0.621% kept HG LEU 67 - HB3 LYS+ 110 14.82 +/- 5.90 2.408% * 1.3341% (0.15 0.08 0.02) = 0.607% kept HD3 LYS+ 44 - HB3 MET 118 18.32 +/- 6.42 5.188% * 0.6025% (0.29 0.02 0.02) = 0.591% kept QB ALA 91 - HB3 MET 118 15.92 +/- 7.41 3.485% * 0.7023% (0.34 0.02 0.02) = 0.463% kept HG LEU 90 - HB3 LYS+ 110 21.80 +/- 8.52 0.939% * 1.9658% (0.95 0.02 0.02) = 0.349% kept QB ALA 91 - HB3 LYS+ 110 19.27 +/- 5.31 0.714% * 1.6310% (0.79 0.02 0.02) = 0.220% kept QG2 THR 38 - HB3 LYS+ 110 17.88 +/- 3.43 0.623% * 1.7669% (0.86 0.02 0.02) = 0.208% kept HG3 LYS+ 113 - HB3 MET 118 14.02 +/- 1.65 1.215% * 0.8694% (0.42 0.02 0.02) = 0.200% kept HG LEU 90 - HB3 MET 118 18.95 +/- 7.32 1.195% * 0.8465% (0.41 0.02 0.02) = 0.191% kept HD3 LYS+ 113 - HB3 MET 118 14.30 +/- 2.19 1.017% * 0.8297% (0.40 0.02 0.02) = 0.160% kept QB ALA 37 - HB3 MET 118 16.81 +/- 6.34 3.277% * 0.2439% (0.12 0.02 0.02) = 0.151% kept HD3 LYS+ 44 - HB3 LYS+ 110 19.12 +/- 5.25 0.515% * 1.3992% (0.68 0.02 0.02) = 0.136% kept HG3 LYS+ 60 - HB3 LYS+ 110 19.02 +/- 5.25 0.734% * 0.8374% (0.41 0.02 0.02) = 0.116% kept HG3 LYS+ 55 - HB3 LYS+ 110 22.45 +/- 4.42 0.311% * 1.9658% (0.95 0.02 0.02) = 0.116% kept HG3 LYS+ 60 - HB3 MET 118 19.43 +/- 7.35 1.451% * 0.3606% (0.17 0.02 0.02) = 0.099% HG3 LYS+ 55 - HB3 MET 118 22.65 +/- 6.80 0.518% * 0.8465% (0.41 0.02 0.02) = 0.083% HG2 PRO 59 - HB3 LYS+ 110 19.83 +/- 4.74 0.461% * 0.8374% (0.41 0.02 0.02) = 0.073% HG LEU 67 - HB3 MET 118 13.49 +/- 4.20 2.635% * 0.1353% (0.07 0.02 0.02) = 0.067% HG2 PRO 59 - HB3 MET 118 19.88 +/- 7.56 0.830% * 0.3606% (0.17 0.02 0.02) = 0.057% HG3 LYS+ 55 - HB3 GLU- 75 18.33 +/- 4.96 1.581% * 0.1508% (0.07 0.02 0.02) = 0.045% QB ALA 37 - HB3 LYS+ 110 20.22 +/- 3.52 0.402% * 0.5663% (0.27 0.02 0.02) = 0.043% QG2 THR 38 - HB3 GLU- 75 12.42 +/- 3.44 1.597% * 0.1356% (0.07 0.02 0.02) = 0.041% HG13 ILE 48 - HB3 MET 118 18.92 +/- 5.67 0.826% * 0.2187% (0.11 0.02 0.02) = 0.034% HD3 LYS+ 44 - HB3 GLU- 75 14.49 +/- 4.57 1.163% * 0.1073% (0.05 0.02 0.02) = 0.024% QB ALA 37 - HB3 GLU- 75 14.33 +/- 4.00 1.242% * 0.0434% (0.02 0.02 0.02) = 0.010% HG13 ILE 48 - HB3 GLU- 75 13.97 +/- 2.83 0.950% * 0.0390% (0.02 0.02 0.02) = 0.007% Distance limit 4.43 A violated in 3 structures by 0.48 A, kept. Too many assignments. Peak unassigned. Peak 2023 (1.25, 2.11, 32.95 ppm): 18 chemical-shift based assignments, quality = 0.172, support = 0.02, residual support = 0.02: HG2 LYS+ 32 - HB VAL 87 17.21 +/- 5.99 7.765% * 10.8170% (0.28 0.02 0.02) = 16.024% kept HB3 LEU 74 - HB2 MET 118 11.11 +/- 2.62 12.674% * 4.5587% (0.12 0.02 0.02) = 11.022% kept HG12 ILE 100 - HB VAL 105 14.71 +/- 3.68 7.326% * 7.6719% (0.20 0.02 0.02) = 10.721% kept HG2 LYS+ 32 - HB2 MET 118 17.71 +/- 5.73 6.621% * 8.0342% (0.21 0.02 0.02) = 10.148% kept HG12 ILE 100 - HB2 LYS+ 110 18.43 +/- 5.83 7.434% * 6.4412% (0.16 0.02 0.02) = 9.134% kept HB3 LEU 74 - HB2 LYS+ 110 14.64 +/- 5.01 9.955% * 3.3070% (0.08 0.02 0.02) = 6.280% kept HG2 LYS+ 32 - HB3 PRO 35 12.39 +/- 1.39 7.593% * 4.0946% (0.10 0.02 0.02) = 5.931% kept HG2 LYS+ 32 - HB2 LYS+ 110 19.92 +/- 5.16 5.239% * 5.8282% (0.15 0.02 0.02) = 5.825% kept HG12 ILE 100 - HB2 MET 118 22.44 +/- 4.74 2.751% * 8.8792% (0.23 0.02 0.02) = 4.661% kept HB3 LEU 74 - HB VAL 105 18.42 +/- 5.43 6.102% * 3.9389% (0.10 0.02 0.02) = 4.585% kept HB3 LEU 74 - HB VAL 87 17.54 +/- 2.52 3.087% * 6.1377% (0.16 0.02 0.02) = 3.615% kept HG12 ILE 100 - HB VAL 87 23.97 +/- 4.18 1.323% * 11.9547% (0.31 0.02 0.02) = 3.018% kept HB3 LEU 74 - HB3 PRO 35 18.25 +/- 4.04 6.322% * 2.3233% (0.06 0.02 0.02) = 2.802% kept HG2 LYS+ 32 - HB VAL 105 22.77 +/- 4.43 1.623% * 6.9418% (0.18 0.02 0.02) = 2.149% kept HB3 LEU 74 - HB VAL 125 13.26 +/- 2.93 9.491% * 0.9653% (0.02 0.02 0.02) = 1.748% kept HG12 ILE 100 - HB3 PRO 35 21.96 +/- 2.97 1.399% * 4.5252% (0.12 0.02 0.02) = 1.208% kept HG12 ILE 100 - HB VAL 125 25.50 +/- 6.08 1.726% * 1.8801% (0.05 0.02 0.02) = 0.619% kept HG2 LYS+ 32 - HB VAL 125 24.04 +/- 5.76 1.568% * 1.7012% (0.04 0.02 0.02) = 0.509% kept Distance limit 4.59 A violated in 17 structures by 2.75 A, eliminated. Peak unassigned. Peak 2026 (0.84, 1.97, 32.87 ppm): 45 chemical-shift based assignments, quality = 0.576, support = 1.65, residual support = 12.2: O QG2 VAL 13 - HB VAL 13 2.11 +/- 0.02 23.599% * 65.6090% (0.62 10.0 1.00 1.93 12.37) = 69.388% kept O QG1 VAL 13 - HB VAL 13 2.12 +/- 0.02 23.370% * 27.7271% (0.50 10.0 1.00 1.00 12.37) = 29.039% kept T QG1 VAL 94 - HB3 MET 118 15.39 +/- 6.82 6.566% * 3.9309% (0.10 1.0 10.00 0.73 0.02) = 1.157% kept HG2 LYS+ 117 - HB3 MET 118 5.25 +/- 1.22 4.154% * 1.9694% (0.18 1.0 1.00 2.00 2.31) = 0.367% kept T QG1 VAL 94 - HB2 LYS+ 108 18.12 +/- 5.80 6.113% * 0.0961% (0.09 1.0 10.00 0.02 0.02) = 0.026% QD1 LEU 90 - HB VAL 13 11.79 +/- 5.83 4.936% * 0.0214% (0.19 1.0 1.00 0.02 0.02) = 0.005% QG1 VAL 94 - HB VAL 13 10.02 +/- 2.88 1.819% * 0.0364% (0.33 1.0 1.00 0.02 0.02) = 0.003% T QD1 ILE 29 - HB2 GLU- 75 11.11 +/- 4.37 1.152% * 0.0464% (0.04 1.0 10.00 0.02 0.02) = 0.002% QG1 VAL 13 - HB3 MET 118 15.60 +/- 9.21 2.419% * 0.0164% (0.15 1.0 1.00 0.02 0.02) = 0.002% QD2 LEU 17 - HB VAL 13 9.34 +/- 2.67 1.849% * 0.0214% (0.19 1.0 1.00 0.02 0.02) = 0.002% HG2 LYS+ 117 - HB VAL 13 20.52 +/-10.43 0.511% * 0.0668% (0.61 1.0 1.00 0.02 0.02) = 0.002% QG2 ILE 100 - HB2 LYS+ 108 13.23 +/- 4.37 5.469% * 0.0051% (0.05 1.0 1.00 0.02 0.38) = 0.001% QD2 LEU 90 - HB VAL 13 11.84 +/- 6.05 1.755% * 0.0154% (0.14 1.0 1.00 0.02 0.02) = 0.001% QD1 ILE 29 - HB3 LYS+ 55 8.15 +/- 2.52 1.061% * 0.0242% (0.22 1.0 1.00 0.02 0.02) = 0.001% QG2 VAL 13 - HB3 MET 118 15.64 +/- 8.35 0.875% * 0.0200% (0.18 1.0 1.00 0.02 0.02) = 0.001% T QG1 VAL 13 - HB2 GLU- 75 14.86 +/- 5.07 0.332% * 0.0464% (0.04 1.0 10.00 0.02 0.02) = 0.001% QG1 VAL 94 - HB2 GLU- 75 11.43 +/- 4.90 2.206% * 0.0030% (0.03 1.0 1.00 0.02 1.50) = 0.000% QG2 ILE 100 - HB3 LYS+ 55 12.66 +/- 3.56 0.797% * 0.0084% (0.08 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 117 - HB3 LYS+ 55 22.52 +/- 7.36 0.218% * 0.0292% (0.27 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 90 - HB2 GLU- 75 11.11 +/- 6.38 2.247% * 0.0018% (0.02 1.0 1.00 0.02 8.33) = 0.000% QD1 ILE 29 - HB VAL 13 17.05 +/- 3.49 0.072% * 0.0555% (0.50 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 90 - HB2 GLU- 75 11.55 +/- 6.43 2.720% * 0.0013% (0.01 1.0 1.00 0.02 8.33) = 0.000% QD2 LEU 17 - HB3 MET 118 14.29 +/- 6.26 0.499% * 0.0063% (0.06 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 90 - HB3 MET 118 15.82 +/- 6.27 0.485% * 0.0063% (0.06 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 13 - HB2 GLU- 75 14.52 +/- 5.02 0.535% * 0.0057% (0.05 1.0 1.00 0.02 0.02) = 0.000% QD1 ILE 29 - HB2 LYS+ 108 14.78 +/- 3.70 0.193% * 0.0146% (0.13 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 17 - HB2 GLU- 75 10.27 +/- 4.58 1.534% * 0.0018% (0.02 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 100 - HB2 GLU- 75 13.84 +/- 4.64 1.034% * 0.0016% (0.01 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 117 - HB2 LYS+ 108 19.67 +/- 5.27 0.092% * 0.0176% (0.16 1.0 1.00 0.02 0.02) = 0.000% QD1 ILE 29 - HB3 MET 118 16.18 +/- 4.24 0.098% * 0.0164% (0.15 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 13 - HB3 LYS+ 55 21.05 +/- 3.89 0.041% * 0.0296% (0.27 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 13 - HB3 LYS+ 55 21.33 +/- 4.41 0.050% * 0.0242% (0.22 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 13 - HB2 LYS+ 108 22.10 +/- 5.60 0.063% * 0.0179% (0.16 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 13 - HB2 LYS+ 108 22.30 +/- 5.90 0.065% * 0.0146% (0.13 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 94 - HB3 LYS+ 55 17.85 +/- 2.86 0.057% * 0.0159% (0.14 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 90 - HB2 LYS+ 108 19.55 +/- 6.88 0.142% * 0.0056% (0.05 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 90 - HB3 MET 118 16.33 +/- 6.25 0.166% * 0.0046% (0.04 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 117 - HB2 GLU- 75 14.30 +/- 2.96 0.133% * 0.0056% (0.05 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 17 - HB3 LYS+ 55 16.44 +/- 3.48 0.080% * 0.0093% (0.08 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 90 - HB2 LYS+ 108 19.56 +/- 7.17 0.169% * 0.0041% (0.04 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 100 - HB VAL 13 21.85 +/- 3.73 0.031% * 0.0193% (0.18 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 90 - HB3 LYS+ 55 19.70 +/- 4.82 0.062% * 0.0093% (0.08 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 17 - HB2 LYS+ 108 18.48 +/- 4.92 0.099% * 0.0056% (0.05 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 90 - HB3 LYS+ 55 19.61 +/- 4.98 0.080% * 0.0067% (0.06 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 100 - HB3 MET 118 18.81 +/- 4.13 0.051% * 0.0057% (0.05 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 2028 (7.81, 2.13, 32.54 ppm): 15 chemical-shift based assignments, quality = 0.0663, support = 3.35, residual support = 25.7: O HN VAL 87 - HB VAL 87 3.29 +/- 0.46 61.680% * 90.9563% (0.07 10.0 3.37 25.89) = 99.234% kept HN THR 46 - HB3 PRO 35 13.68 +/- 3.77 9.263% * 2.3053% (0.03 1.0 1.16 0.24) = 0.378% kept HN ALA 93 - HB3 GLU- 75 14.08 +/- 6.64 3.753% * 5.0188% (0.24 1.0 0.31 0.02) = 0.333% kept HN ALA 93 - HB3 PRO 35 11.75 +/- 3.41 8.031% * 0.1048% (0.08 1.0 0.02 0.02) = 0.015% HN ALA 93 - HB VAL 87 12.68 +/- 2.66 2.898% * 0.2173% (0.16 1.0 0.02 0.02) = 0.011% HN LYS+ 63 - HB3 GLU- 75 14.37 +/- 3.51 2.442% * 0.1489% (0.11 1.0 0.02 0.02) = 0.006% HN LYS+ 55 - HB3 GLU- 75 18.51 +/- 5.63 0.924% * 0.3589% (0.26 1.0 0.02 0.02) = 0.006% HN THR 46 - HB3 GLU- 75 14.32 +/- 2.62 1.911% * 0.1235% (0.09 1.0 0.02 0.02) = 0.004% HN VAL 87 - HB3 GLU- 75 14.48 +/- 3.59 1.461% * 0.1359% (0.10 1.0 0.02 0.02) = 0.004% HN VAL 87 - HB3 PRO 35 15.19 +/- 5.53 4.385% * 0.0438% (0.03 1.0 0.02 0.02) = 0.003% HN LYS+ 63 - HB VAL 87 21.87 +/- 5.67 1.100% * 0.0996% (0.07 1.0 0.02 0.02) = 0.002% HN LYS+ 55 - HB VAL 87 23.75 +/- 6.46 0.347% * 0.2402% (0.17 1.0 0.02 0.02) = 0.001% HN THR 46 - HB VAL 87 18.62 +/- 6.06 0.912% * 0.0827% (0.06 1.0 0.02 0.02) = 0.001% HN LYS+ 55 - HB3 PRO 35 22.96 +/- 4.60 0.434% * 0.1158% (0.08 1.0 0.02 0.02) = 0.001% HN LYS+ 63 - HB3 PRO 35 20.45 +/- 3.62 0.460% * 0.0480% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 2029 (7.82, 1.95, 32.67 ppm): 16 chemical-shift based assignments, quality = 0.841, support = 3.11, residual support = 10.9: O HN LYS+ 55 - HB3 LYS+ 55 2.57 +/- 0.47 65.567% * 99.6158% (0.84 10.0 3.11 10.87) = 99.986% kept HN LYS+ 63 - HB3 LYS+ 55 12.42 +/- 3.32 3.537% * 0.0849% (0.72 1.0 0.02 0.02) = 0.005% HN ALA 93 - HB VAL 13 11.39 +/- 5.31 10.899% * 0.0167% (0.14 1.0 0.02 0.02) = 0.003% HN LYS+ 63 - HB2 PRO 116 16.17 +/- 7.04 5.522% * 0.0306% (0.26 1.0 0.02 0.48) = 0.003% HN LYS+ 55 - HB2 PRO 116 22.86 +/- 7.63 1.960% * 0.0359% (0.30 1.0 0.02 0.02) = 0.001% HN ALA 93 - HB2 GLU- 75 13.88 +/- 6.79 4.851% * 0.0137% (0.12 1.0 0.02 0.02) = 0.001% HN ALA 93 - HB2 PRO 116 18.68 +/- 8.15 1.567% * 0.0227% (0.19 1.0 0.02 0.02) = 0.001% HN ALA 93 - HB3 LYS+ 55 23.44 +/- 4.36 0.242% * 0.0629% (0.53 1.0 0.02 0.02) = 0.000% HN LYS+ 63 - HB2 GLU- 75 14.39 +/- 3.50 0.766% * 0.0184% (0.16 1.0 0.02 0.02) = 0.000% HN LYS+ 55 - HB2 GLU- 75 18.71 +/- 5.86 0.625% * 0.0216% (0.18 1.0 0.02 0.02) = 0.000% HN VAL 87 - HB VAL 13 16.30 +/- 6.84 2.756% * 0.0040% (0.03 1.0 0.02 0.02) = 0.000% HN LYS+ 55 - HB VAL 13 25.86 +/- 5.30 0.163% * 0.0265% (0.22 1.0 0.02 0.02) = 0.000% HN LYS+ 63 - HB VAL 13 24.71 +/- 5.87 0.190% * 0.0226% (0.19 1.0 0.02 0.02) = 0.000% HN VAL 87 - HB3 LYS+ 55 22.45 +/- 5.33 0.279% * 0.0150% (0.13 1.0 0.02 0.02) = 0.000% HN VAL 87 - HB2 GLU- 75 14.23 +/- 3.89 0.734% * 0.0033% (0.03 1.0 0.02 0.02) = 0.000% HN VAL 87 - HB2 PRO 116 20.43 +/- 5.63 0.344% * 0.0054% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 2030 (7.84, 1.79, 32.50 ppm): 3 chemical-shift based assignments, quality = 0.737, support = 3.79, residual support = 20.2: O HN LYS+ 63 - HB3 LYS+ 63 2.94 +/- 0.52 96.276% * 99.9554% (0.74 10.0 3.79 20.25) = 99.999% kept HN LYS+ 55 - HB3 LYS+ 63 14.36 +/- 4.07 2.584% * 0.0237% (0.17 1.0 0.02 0.02) = 0.001% HN THR 38 - HB3 LYS+ 63 18.71 +/- 3.86 1.140% * 0.0210% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 2031 (4.16, 2.13, 32.58 ppm): 32 chemical-shift based assignments, quality = 0.196, support = 2.27, residual support = 25.2: O T HA VAL 87 - HB VAL 87 2.57 +/- 0.21 58.564% * 68.1591% (0.20 10.0 10.00 2.31 25.89) = 96.873% kept T HA VAL 73 - HB3 GLU- 75 7.00 +/- 1.07 4.266% * 22.8488% (0.14 1.0 10.00 0.98 0.02) = 2.365% kept HB2 SER 88 - HB VAL 87 5.80 +/- 1.28 10.876% * 2.3874% (0.10 1.0 1.00 1.36 18.14) = 0.630% kept T HB3 SER 49 - HB3 GLU- 75 16.10 +/- 3.38 2.503% * 0.8070% (0.23 1.0 10.00 0.02 0.02) = 0.049% T HA VAL 87 - HB3 PRO 35 15.28 +/- 6.50 4.997% * 0.3396% (0.10 1.0 10.00 0.02 0.02) = 0.041% T HA VAL 105 - HB3 GLU- 75 18.09 +/- 5.47 0.440% * 0.8272% (0.24 1.0 10.00 0.02 0.02) = 0.009% T HA LYS+ 110 - HB3 GLU- 75 14.10 +/- 5.43 2.148% * 0.1449% (0.04 1.0 10.00 0.02 0.02) = 0.008% T HA VAL 87 - HB3 GLU- 75 16.12 +/- 3.26 0.374% * 0.6624% (0.19 1.0 10.00 0.02 0.02) = 0.006% T HB3 SER 49 - HB3 PRO 35 19.90 +/- 3.46 0.337% * 0.4138% (0.12 1.0 10.00 0.02 0.02) = 0.003% T HA VAL 73 - HB VAL 87 18.54 +/- 4.16 0.279% * 0.4819% (0.14 1.0 10.00 0.02 0.02) = 0.003% T HB3 SER 49 - HB VAL 87 23.66 +/- 4.02 0.122% * 0.8304% (0.24 1.0 10.00 0.02 0.02) = 0.002% HB2 SER 88 - HB3 PRO 35 15.28 +/- 6.17 5.151% * 0.0174% (0.05 1.0 1.00 0.02 0.02) = 0.002% T HA VAL 73 - HB3 PRO 35 19.24 +/- 4.90 0.361% * 0.2401% (0.07 1.0 10.00 0.02 0.02) = 0.002% T HA VAL 105 - HB VAL 87 28.65 +/- 5.50 0.068% * 0.8512% (0.25 1.0 10.00 0.02 0.02) = 0.001% HA VAL 87 - HB2 MET 118 20.39 +/- 7.28 4.007% * 0.0078% (0.02 1.0 1.00 0.02 0.02) = 0.001% HB THR 106 - HB3 GLU- 75 17.80 +/- 5.41 0.357% * 0.0827% (0.24 1.0 1.00 0.02 0.02) = 0.001% T HA LYS+ 110 - HB VAL 87 24.47 +/- 6.06 0.168% * 0.1491% (0.04 1.0 10.00 0.02 0.02) = 0.001% T HA VAL 105 - HB3 PRO 35 28.84 +/- 3.29 0.050% * 0.4241% (0.12 1.0 10.00 0.02 0.02) = 0.001% HB2 SER 88 - HB3 GLU- 75 15.94 +/- 4.30 0.440% * 0.0340% (0.10 1.0 1.00 0.02 0.02) = 0.000% T HA LYS+ 110 - HB3 PRO 35 23.97 +/- 4.76 0.170% * 0.0743% (0.02 1.0 10.00 0.02 0.02) = 0.000% HA2 GLY 71 - HB3 GLU- 75 13.19 +/- 1.59 0.613% * 0.0184% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB THR 106 - HB VAL 87 28.44 +/- 6.30 0.085% * 0.0851% (0.25 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 71 - HB VAL 87 22.34 +/- 5.02 0.297% * 0.0190% (0.06 1.0 1.00 0.02 0.02) = 0.000% HA VAL 73 - HB2 MET 118 12.42 +/- 2.27 0.825% * 0.0055% (0.02 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 49 - HB2 MET 118 20.86 +/- 5.89 0.425% * 0.0095% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB THR 106 - HB3 PRO 35 28.51 +/- 4.76 0.065% * 0.0424% (0.12 1.0 1.00 0.02 0.02) = 0.000% HA VAL 105 - HB2 MET 118 23.02 +/- 5.54 0.251% * 0.0097% (0.03 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 71 - HB3 PRO 35 22.99 +/- 6.68 0.234% * 0.0094% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 88 - HB2 MET 118 20.35 +/- 7.83 0.489% * 0.0040% (0.01 1.0 1.00 0.02 0.02) = 0.000% HB THR 106 - HB2 MET 118 22.48 +/- 5.62 0.171% * 0.0097% (0.03 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 71 - HB2 MET 118 16.10 +/- 3.45 0.446% * 0.0022% (0.01 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 110 - HB2 MET 118 16.94 +/- 3.73 0.421% * 0.0017% (0.00 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 2032 (4.09, 1.79, 32.47 ppm): 6 chemical-shift based assignments, quality = 0.703, support = 2.1, residual support = 20.2: O T HA LYS+ 63 - HB3 LYS+ 63 2.87 +/- 0.24 85.422% * 99.6208% (0.70 10.0 10.00 2.10 20.25) = 99.991% kept HA THR 46 - HB3 LYS+ 63 10.91 +/- 3.93 6.191% * 0.0511% (0.36 1.0 1.00 0.02 0.02) = 0.004% HB3 SER 49 - HB3 LYS+ 63 11.17 +/- 2.90 2.699% * 0.0871% (0.61 1.0 1.00 0.02 0.02) = 0.003% HB2 SER 49 - HB3 LYS+ 63 10.85 +/- 3.23 4.902% * 0.0218% (0.15 1.0 1.00 0.02 0.02) = 0.001% HA ALA 70 - HB3 LYS+ 63 20.13 +/- 3.40 0.449% * 0.0951% (0.67 1.0 1.00 0.02 0.02) = 0.001% HA THR 24 - HB3 LYS+ 63 19.28 +/- 2.38 0.337% * 0.1241% (0.88 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 2033 (3.62, 1.89, 32.34 ppm): 2 chemical-shift based assignments, quality = 0.641, support = 4.13, residual support = 46.6: O HD2 PRO 112 - HB2 PRO 112 3.86 +/- 0.25 95.282% * 99.9819% (0.64 10.0 4.13 46.62) = 99.999% kept HD2 PRO 112 - HB2 PRO 104 14.32 +/- 3.08 4.718% * 0.0181% (0.12 1.0 0.02 0.02) = 0.001% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 2034 (2.52, 2.11, 32.58 ppm): 1 diagonal assignment: HB3 PRO 35 - HB3 PRO 35 (0.03) kept Peak 2035 (2.51, 2.01, 32.43 ppm): 9 chemical-shift based assignments, quality = 0.0962, support = 1.23, residual support = 2.22: HA1 GLY 58 - HB3 GLU- 75 14.90 +/- 5.52 10.921% * 54.5564% (0.12 1.46 0.96) = 42.802% kept HG2 PRO 112 - HB3 GLU- 75 8.93 +/- 5.33 26.317% * 18.8423% (0.05 1.34 4.95) = 35.622% kept HB3 PRO 59 - HB3 GLU- 75 15.73 +/- 6.62 11.545% * 24.8380% (0.13 0.62 0.23) = 20.600% kept HG3 MET 118 - HB3 GLU- 75 13.42 +/- 2.75 11.403% * 0.2789% (0.05 0.02 0.02) = 0.228% kept HG3 PRO 35 - HB3 GLU- 75 16.58 +/- 4.30 9.288% * 0.2789% (0.05 0.02 0.02) = 0.186% kept HB2 ASP- 36 - HB3 GLU- 75 18.17 +/- 4.08 4.427% * 0.5616% (0.09 0.02 0.02) = 0.179% kept HB2 ASP- 115 - HB3 GLU- 75 12.67 +/- 4.61 11.472% * 0.1820% (0.03 0.02 0.02) = 0.150% kept HB VAL 40 - HB3 GLU- 75 14.12 +/- 4.39 9.752% * 0.2039% (0.03 0.02 0.02) = 0.143% kept HB3 PRO 35 - HB3 GLU- 75 17.34 +/- 3.86 4.875% * 0.2581% (0.04 0.02 0.02) = 0.090% Distance limit 3.63 A violated in 12 structures by 2.46 A, kept. Not enough quality. Peak unassigned. Peak 2039 (2.29, 2.29, 32.33 ppm): 6 diagonal assignments: HB2 PRO 86 - HB2 PRO 86 (0.66) kept HB3 PRO 116 - HB3 PRO 116 (0.64) kept HB3 PRO 112 - HB3 PRO 112 (0.31) kept HB3 PRO 86 - HB3 PRO 86 (0.14) kept HB VAL 80 - HB VAL 80 (0.05) kept HB3 LYS+ 117 - HB3 LYS+ 117 (0.03) kept Peak 2041 (2.28, 1.89, 32.29 ppm): 28 chemical-shift based assignments, quality = 0.662, support = 2.99, residual support = 46.6: O HB3 PRO 112 - HB2 PRO 112 1.75 +/- 0.00 59.976% * 49.9332% (0.66 10.0 1.00 2.20 46.62) = 72.045% kept O HG2 PRO 112 - HB2 PRO 112 2.46 +/- 0.27 23.443% * 49.5491% (0.66 10.0 1.00 5.03 46.62) = 27.944% kept HG3 GLU- 75 - HB2 PRO 112 10.21 +/- 5.86 5.823% * 0.0448% (0.60 1.0 1.00 0.02 4.95) = 0.006% HG2 GLU- 64 - HB2 PRO 112 12.11 +/- 5.55 3.958% * 0.0199% (0.26 1.0 1.00 0.02 0.28) = 0.002% HB2 LYS+ 44 - HB2 PRO 112 14.88 +/- 5.99 0.521% * 0.0463% (0.62 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 117 - HB2 PRO 112 12.18 +/- 2.31 0.340% * 0.0448% (0.60 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 64 - HB2 PRO 112 12.19 +/- 5.36 1.646% * 0.0085% (0.11 1.0 1.00 0.02 0.28) = 0.000% T HA1 GLY 58 - HB2 PRO 104 16.67 +/- 4.09 0.243% * 0.0557% (0.07 1.0 10.00 0.02 0.02) = 0.000% HB3 PRO 116 - HB2 PRO 112 9.56 +/- 2.16 0.758% * 0.0159% (0.21 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HB2 PRO 112 15.92 +/- 5.15 0.406% * 0.0252% (0.33 1.0 1.00 0.02 0.02) = 0.000% HB VAL 80 - HB2 PRO 112 15.88 +/- 3.71 0.128% * 0.0413% (0.55 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 35 - HB2 PRO 112 20.69 +/- 4.37 0.097% * 0.0504% (0.67 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 54 - HB2 PRO 104 21.29 +/- 6.13 0.699% * 0.0051% (0.07 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 107 - HB2 PRO 112 14.91 +/- 2.92 0.160% * 0.0194% (0.26 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 54 - HB2 PRO 112 21.40 +/- 6.49 0.114% * 0.0231% (0.31 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 107 - HB2 PRO 104 10.36 +/- 1.93 0.584% * 0.0043% (0.06 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HB2 PRO 104 15.33 +/- 2.94 0.161% * 0.0110% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 86 - HB2 PRO 112 20.75 +/- 4.02 0.057% * 0.0251% (0.33 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 112 - HB2 PRO 104 16.63 +/- 3.34 0.117% * 0.0110% (0.15 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 75 - HB2 PRO 104 18.21 +/- 4.88 0.120% * 0.0099% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HB2 PRO 104 19.63 +/- 4.79 0.103% * 0.0102% (0.14 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HB2 PRO 104 16.30 +/- 5.65 0.165% * 0.0044% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB VAL 80 - HB2 PRO 104 21.73 +/- 5.92 0.071% * 0.0091% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 117 - HB2 PRO 104 23.26 +/- 5.54 0.057% * 0.0099% (0.13 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 64 - HB2 PRO 104 15.99 +/- 5.26 0.146% * 0.0019% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 35 - HB2 PRO 104 27.91 +/- 3.92 0.020% * 0.0112% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 116 - HB2 PRO 104 21.37 +/- 4.42 0.059% * 0.0035% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 86 - HB2 PRO 104 27.21 +/- 5.34 0.029% * 0.0056% (0.07 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 2044 (2.08, 2.49, 32.54 ppm): 1 diagonal assignment: HB3 PRO 35 - HB3 PRO 35 (0.02) kept Peak 2048 (1.97, 2.29, 32.33 ppm): 60 chemical-shift based assignments, quality = 0.47, support = 3.48, residual support = 32.0: O HG3 PRO 116 - HB3 PRO 116 2.52 +/- 0.27 29.943% * 64.3072% (0.55 10.0 1.00 3.00 26.38) = 71.149% kept O HG2 PRO 112 - HB3 PRO 112 2.71 +/- 0.24 24.246% * 31.6440% (0.27 10.0 1.00 4.75 46.62) = 28.350% kept HB VAL 73 - HB3 PRO 112 11.41 +/- 4.99 7.241% * 1.3638% (0.59 1.0 1.00 0.39 0.63) = 0.365% kept T HB2 GLU- 75 - HB3 PRO 112 10.02 +/- 4.95 8.590% * 0.1581% (0.14 1.0 10.00 0.02 4.95) = 0.050% HG3 PRO 116 - HB3 PRO 112 8.14 +/- 1.95 4.402% * 0.2535% (0.44 1.0 1.00 0.10 0.02) = 0.041% T HB2 GLU- 75 - HB3 PRO 116 13.28 +/- 4.24 2.027% * 0.1972% (0.17 1.0 10.00 0.02 0.02) = 0.015% HB VAL 13 - HB3 PRO 112 21.59 +/- 7.97 2.112% * 0.0543% (0.46 1.0 1.00 0.02 0.02) = 0.004% HB3 GLU- 109 - HB3 PRO 116 15.15 +/- 3.83 1.431% * 0.0768% (0.66 1.0 1.00 0.02 0.02) = 0.004% HG2 PRO 112 - HB3 PRO 116 10.14 +/- 2.77 1.845% * 0.0395% (0.34 1.0 1.00 0.02 0.02) = 0.003% T HB2 GLU- 75 - HB VAL 80 10.75 +/- 2.56 1.127% * 0.0450% (0.04 1.0 10.00 0.02 0.02) = 0.002% T HB2 GLU- 75 - HB2 PRO 86 15.29 +/- 3.61 0.251% * 0.1845% (0.16 1.0 10.00 0.02 0.02) = 0.002% T HB2 GLU- 75 - HB3 PRO 86 14.57 +/- 3.62 0.339% * 0.1125% (0.10 1.0 10.00 0.02 0.02) = 0.001% HB3 GLU- 109 - HB3 PRO 112 10.25 +/- 1.31 0.570% * 0.0616% (0.53 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 116 - HB VAL 80 18.06 +/- 5.67 2.086% * 0.0147% (0.13 1.0 1.00 0.02 0.02) = 0.001% HB VAL 73 - HB3 PRO 116 13.99 +/- 3.38 0.341% * 0.0868% (0.74 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 31 - HB3 PRO 116 18.73 +/- 7.07 0.759% * 0.0364% (0.31 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 104 - HB3 PRO 112 16.53 +/- 4.09 0.322% * 0.0672% (0.57 1.0 1.00 0.02 0.02) = 0.001% HB VAL 13 - HB2 PRO 86 17.55 +/- 6.90 0.336% * 0.0633% (0.54 1.0 1.00 0.02 0.02) = 0.001% HB VAL 73 - HB VAL 80 12.92 +/- 3.00 0.926% * 0.0198% (0.17 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 108 - HB3 PRO 112 12.10 +/- 2.15 0.481% * 0.0346% (0.30 1.0 1.00 0.02 0.02) = 0.001% HB VAL 73 - HB2 PRO 86 17.99 +/- 4.22 0.197% * 0.0812% (0.69 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 55 - HB3 PRO 116 22.15 +/- 7.46 0.427% * 0.0332% (0.28 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 116 - HB3 LYS+ 117 6.52 +/- 0.55 2.004% * 0.0063% (0.05 1.0 1.00 0.02 3.49) = 0.000% HB VAL 13 - HB3 PRO 116 21.59 +/- 9.03 0.176% * 0.0677% (0.58 1.0 1.00 0.02 0.02) = 0.000% HB VAL 13 - HB3 PRO 86 17.61 +/- 6.50 0.283% * 0.0386% (0.33 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HB3 PRO 116 21.22 +/- 4.93 0.118% * 0.0838% (0.72 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HB3 PRO 86 17.34 +/- 4.10 0.196% * 0.0495% (0.42 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 31 - HB2 PRO 86 19.60 +/- 5.32 0.284% * 0.0341% (0.29 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 31 - HB3 PRO 112 16.71 +/- 4.91 0.277% * 0.0292% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HB3 PRO 116 17.56 +/- 4.14 0.185% * 0.0431% (0.37 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 31 - HB3 PRO 86 19.12 +/- 5.35 0.378% * 0.0208% (0.18 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 116 - HB2 PRO 86 22.19 +/- 5.32 0.111% * 0.0602% (0.51 1.0 1.00 0.02 0.02) = 0.000% T HB2 GLU- 75 - HB3 LYS+ 117 14.25 +/- 2.90 0.294% * 0.0193% (0.02 1.0 10.00 0.02 0.02) = 0.000% HB3 LYS+ 55 - HB3 PRO 112 19.10 +/- 5.38 0.190% * 0.0266% (0.23 1.0 1.00 0.02 0.12) = 0.000% HB3 GLU- 109 - HB2 PRO 86 24.52 +/- 5.88 0.063% * 0.0719% (0.61 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 116 - HB3 PRO 86 21.82 +/- 5.14 0.118% * 0.0367% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB VAL 13 - HB VAL 80 19.15 +/- 5.76 0.281% * 0.0154% (0.13 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 31 - HB VAL 80 16.19 +/- 4.72 0.460% * 0.0083% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 55 - HB VAL 80 17.17 +/- 6.24 0.482% * 0.0076% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB VAL 13 - HB3 LYS+ 117 20.40 +/-10.34 0.548% * 0.0066% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 55 - HB2 PRO 86 22.83 +/- 6.33 0.113% * 0.0311% (0.27 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 31 - HB3 LYS+ 117 19.59 +/- 7.11 0.895% * 0.0036% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HB3 LYS+ 117 14.02 +/- 3.12 0.354% * 0.0085% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 109 - HB3 PRO 86 24.09 +/- 5.75 0.068% * 0.0438% (0.37 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HB2 PRO 86 20.36 +/- 3.54 0.075% * 0.0369% (0.32 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HB2 PRO 86 27.05 +/- 4.81 0.035% * 0.0784% (0.67 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HB2 PRO 86 25.00 +/- 5.71 0.059% * 0.0403% (0.34 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 109 - HB VAL 80 20.41 +/- 5.43 0.116% * 0.0175% (0.15 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 PRO 86 19.75 +/- 3.52 0.086% * 0.0225% (0.19 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HB VAL 80 15.09 +/- 3.66 0.214% * 0.0090% (0.08 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HB VAL 80 21.37 +/- 5.39 0.093% * 0.0191% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 55 - HB3 PRO 86 22.27 +/- 5.96 0.093% * 0.0190% (0.16 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HB3 PRO 86 26.45 +/- 4.78 0.036% * 0.0478% (0.41 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 109 - HB3 LYS+ 117 17.92 +/- 4.47 0.225% * 0.0075% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HB VAL 80 20.87 +/- 5.36 0.140% * 0.0098% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HB3 PRO 86 24.49 +/- 5.46 0.054% * 0.0246% (0.21 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 LYS+ 117 12.72 +/- 2.43 0.344% * 0.0039% (0.03 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HB3 LYS+ 117 22.98 +/- 5.90 0.122% * 0.0082% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 55 - HB3 LYS+ 117 23.17 +/- 7.41 0.302% * 0.0033% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HB3 LYS+ 117 20.05 +/- 5.16 0.134% * 0.0042% (0.04 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.64 A violated in 0 structures by 0.00 A, kept. Peak 2049 (1.96, 1.95, 32.51 ppm): 3 diagonal assignments: HB3 LYS+ 55 - HB3 LYS+ 55 (0.52) kept HB2 GLU- 75 - HB2 GLU- 75 (0.16) kept HB2 PRO 116 - HB2 PRO 116 (0.15) kept Peak 2053 (1.81, 1.81, 32.63 ppm): 2 diagonal assignments: HB3 LYS+ 63 - HB3 LYS+ 63 (0.67) kept HB2 PRO 59 - HB2 PRO 59 (0.09) kept Peak 2054 (1.79, 1.95, 32.54 ppm): 30 chemical-shift based assignments, quality = 0.666, support = 0.783, residual support = 0.642: T HG3 LYS+ 63 - HB2 PRO 116 16.53 +/- 8.70 13.609% * 50.4413% (0.66 10.00 0.75 0.48) = 57.480% kept T HG2 PRO 31 - HB2 PRO 116 18.59 +/- 7.30 7.512% * 26.0084% (0.67 10.00 0.38 0.02) = 16.359% kept HG3 ARG+ 53 - HB3 LYS+ 55 4.92 +/- 1.63 25.090% * 7.6411% (0.69 1.00 1.09 2.03) = 16.053% kept HB3 LYS+ 63 - HB2 PRO 116 16.38 +/- 8.03 8.922% * 10.0651% (0.64 1.00 1.53 0.48) = 7.519% kept T HG3 LYS+ 63 - HB3 LYS+ 55 12.93 +/- 4.72 8.922% * 1.5947% (0.78 10.00 0.02 0.02) = 1.191% kept T HG2 PRO 31 - HB3 LYS+ 55 17.42 +/- 5.01 7.553% * 1.6269% (0.80 10.00 0.02 0.02) = 1.029% kept T HG2 PRO 31 - HB2 GLU- 75 14.64 +/- 5.57 3.987% * 0.6026% (0.30 10.00 0.02 0.02) = 0.201% kept HB3 LYS+ 63 - HB3 LYS+ 55 13.16 +/- 4.15 3.559% * 0.1556% (0.76 1.00 0.02 0.02) = 0.046% T HG3 LYS+ 63 - HB2 GLU- 75 15.42 +/- 4.02 0.794% * 0.5906% (0.29 10.00 0.02 0.02) = 0.039% HB2 GLU- 109 - HB2 PRO 116 15.69 +/- 4.50 4.215% * 0.0485% (0.24 1.00 0.02 0.02) = 0.017% HB3 ARG+ 84 - HB2 GLU- 75 10.69 +/- 3.67 3.392% * 0.0354% (0.17 1.00 0.02 0.02) = 0.010% HB3 LYS+ 108 - HB2 PRO 116 17.43 +/- 4.22 0.603% * 0.1313% (0.64 1.00 0.02 0.02) = 0.007% HG3 ARG+ 53 - HB2 PRO 116 22.44 +/- 7.58 0.655% * 0.1188% (0.58 1.00 0.02 0.02) = 0.007% HB3 LYS+ 63 - HB2 GLU- 75 14.81 +/- 3.96 1.234% * 0.0576% (0.28 1.00 0.02 0.02) = 0.006% HB3 GLU- 18 - HB2 PRO 116 18.11 +/- 6.59 0.806% * 0.0805% (0.39 1.00 0.02 0.02) = 0.005% HB3 GLU- 18 - HB2 GLU- 75 13.90 +/- 4.46 1.257% * 0.0354% (0.17 1.00 0.02 0.02) = 0.004% HD3 LYS+ 72 - HB2 PRO 116 15.47 +/- 4.49 1.207% * 0.0355% (0.17 1.00 0.02 0.02) = 0.004% HB3 ARG+ 84 - HB2 PRO 116 18.36 +/- 4.52 0.462% * 0.0805% (0.39 1.00 0.02 0.02) = 0.003% HB3 LYS+ 108 - HB2 GLU- 75 16.11 +/- 4.27 0.591% * 0.0576% (0.28 1.00 0.02 0.02) = 0.003% HB3 ARG+ 84 - HB3 LYS+ 55 19.56 +/- 4.60 0.357% * 0.0954% (0.47 1.00 0.02 0.02) = 0.003% HG3 ARG+ 53 - HB2 GLU- 75 17.59 +/- 5.55 0.580% * 0.0522% (0.26 1.00 0.02 0.02) = 0.003% HB3 LYS+ 108 - HB3 LYS+ 55 21.79 +/- 4.20 0.194% * 0.1556% (0.76 1.00 0.02 0.02) = 0.003% HB2 GLU- 109 - HB2 GLU- 75 16.09 +/- 5.80 1.169% * 0.0213% (0.10 1.00 0.02 0.02) = 0.002% HD3 LYS+ 72 - HB2 GLU- 75 10.87 +/- 2.08 1.559% * 0.0156% (0.08 1.00 0.02 0.02) = 0.002% HB3 GLU- 18 - HB3 LYS+ 55 20.48 +/- 3.56 0.233% * 0.0954% (0.47 1.00 0.02 0.02) = 0.002% HG3 LYS+ 108 - HB2 PRO 116 17.50 +/- 4.20 0.485% * 0.0219% (0.11 1.00 0.02 0.02) = 0.001% HB2 GLU- 109 - HB3 LYS+ 55 22.46 +/- 4.42 0.166% * 0.0575% (0.28 1.00 0.02 0.02) = 0.001% HD3 LYS+ 72 - HB3 LYS+ 55 21.47 +/- 5.84 0.208% * 0.0420% (0.21 1.00 0.02 0.02) = 0.001% HG3 LYS+ 108 - HB3 LYS+ 55 21.73 +/- 4.80 0.193% * 0.0260% (0.13 1.00 0.02 0.02) = 0.000% HG3 LYS+ 108 - HB2 GLU- 75 16.27 +/- 3.94 0.486% * 0.0096% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.32 A, kept. Peak 2055 (1.56, 1.96, 32.49 ppm): 27 chemical-shift based assignments, quality = 0.258, support = 2.51, residual support = 6.69: HB3 LEU 90 - HB2 GLU- 75 12.68 +/- 8.51 14.550% * 62.1112% (0.26 3.06 8.33) = 80.171% kept QG2 THR 24 - HB2 GLU- 75 15.74 +/- 6.47 8.566% * 7.7607% (0.23 0.44 0.10) = 5.897% kept HD3 LYS+ 60 - HB2 GLU- 75 15.23 +/- 7.00 10.861% * 5.0319% (0.22 0.29 0.02) = 4.848% kept HG12 ILE 29 - HB2 GLU- 75 12.97 +/- 5.35 6.907% * 5.1978% (0.26 0.25 0.02) = 3.185% kept HG13 ILE 29 - HB2 GLU- 75 13.24 +/- 5.27 6.034% * 4.9321% (0.25 0.25 0.02) = 2.640% kept QG2 THR 24 - HB3 LYS+ 55 9.13 +/- 4.75 10.923% * 0.8105% (0.52 0.02 0.02) = 0.785% kept QB ALA 42 - HB3 LYS+ 55 12.89 +/- 4.20 6.107% * 0.9344% (0.59 0.02 0.02) = 0.506% kept HB3 LEU 90 - HB2 PRO 116 18.48 +/- 7.93 5.282% * 0.7505% (0.48 0.02 0.02) = 0.352% kept QB ALA 42 - HB2 PRO 116 14.69 +/- 5.39 5.053% * 0.7572% (0.48 0.02 0.02) = 0.339% kept HD3 LYS+ 60 - HB3 LYS+ 55 11.38 +/- 3.26 3.988% * 0.7805% (0.50 0.02 0.02) = 0.276% kept HG LEU 17 - HB2 GLU- 75 12.01 +/- 6.14 6.071% * 0.3131% (0.20 0.02 0.02) = 0.169% kept HG LEU 17 - HB2 PRO 116 18.13 +/- 7.20 2.128% * 0.5787% (0.37 0.02 0.02) = 0.109% kept HD3 LYS+ 81 - HB2 GLU- 75 13.49 +/- 2.92 2.778% * 0.3674% (0.23 0.02 0.02) = 0.091% HG12 ILE 29 - HB3 LYS+ 55 11.28 +/- 2.70 0.998% * 0.9344% (0.59 0.02 0.02) = 0.083% HG13 ILE 29 - HB3 LYS+ 55 11.39 +/- 2.93 1.021% * 0.8839% (0.56 0.02 0.02) = 0.080% HD3 LYS+ 81 - HB2 PRO 116 20.91 +/- 5.71 1.226% * 0.6791% (0.43 0.02 0.02) = 0.074% HD3 LYS+ 60 - HB2 PRO 116 18.96 +/- 7.57 1.313% * 0.6325% (0.40 0.02 0.02) = 0.074% HG12 ILE 29 - HB2 PRO 116 17.93 +/- 6.27 0.752% * 0.7572% (0.48 0.02 0.02) = 0.050% QB ALA 42 - HB2 GLU- 75 11.37 +/- 3.21 1.325% * 0.4097% (0.26 0.02 0.02) = 0.048% HG13 ILE 29 - HB2 PRO 116 18.32 +/- 6.28 0.717% * 0.7163% (0.46 0.02 0.02) = 0.046% HD3 LYS+ 81 - HB3 LYS+ 55 21.42 +/- 7.07 0.536% * 0.8380% (0.53 0.02 0.02) = 0.040% HB ILE 19 - HB2 PRO 116 18.22 +/- 5.03 0.774% * 0.5499% (0.35 0.02 0.02) = 0.038% QG2 THR 24 - HB2 PRO 116 20.55 +/- 5.62 0.473% * 0.6569% (0.42 0.02 0.02) = 0.028% HB ILE 19 - HB2 GLU- 75 13.35 +/- 2.64 0.884% * 0.2975% (0.19 0.02 0.02) = 0.023% HB ILE 19 - HB3 LYS+ 55 17.64 +/- 3.21 0.371% * 0.6785% (0.43 0.02 0.02) = 0.022% HG LEU 17 - HB3 LYS+ 55 19.72 +/- 4.26 0.210% * 0.7141% (0.45 0.02 0.02) = 0.013% HB3 LEU 90 - HB3 LYS+ 55 23.39 +/- 5.58 0.153% * 0.9261% (0.59 0.02 0.02) = 0.013% Distance limit 3.98 A violated in 1 structures by 0.11 A, kept. Peak 2056 (1.44, 1.44, 32.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2057 (1.44, 1.95, 32.55 ppm): 33 chemical-shift based assignments, quality = 0.724, support = 1.0, residual support = 10.8: O HG3 LYS+ 55 - HB3 LYS+ 55 2.54 +/- 0.26 40.709% * 90.7562% (0.73 10.0 1.00 10.87) = 98.162% kept HG LEU 90 - HB2 GLU- 75 13.19 +/- 7.78 10.640% * 4.3000% (0.26 1.0 1.32 8.33) = 1.216% kept QB ALA 91 - HB2 GLU- 75 12.04 +/- 6.32 9.279% * 1.9161% (0.18 1.0 0.86 0.63) = 0.472% kept HG3 LYS+ 60 - HB2 GLU- 75 15.17 +/- 6.16 7.257% * 0.4165% (0.14 1.0 0.24 0.02) = 0.080% HG3 LYS+ 113 - HB2 PRO 116 10.48 +/- 2.43 2.411% * 0.1266% (0.51 1.0 0.02 0.02) = 0.008% HG3 LYS+ 55 - HB2 PRO 116 21.96 +/- 7.49 2.046% * 0.1200% (0.48 1.0 0.02 0.02) = 0.007% HG2 PRO 59 - HB3 LYS+ 55 9.79 +/- 2.60 2.051% * 0.1065% (0.43 1.0 0.02 0.02) = 0.006% HG3 LYS+ 60 - HB3 LYS+ 55 10.93 +/- 3.04 1.917% * 0.1065% (0.43 1.0 0.02 0.02) = 0.005% HD3 LYS+ 113 - HB2 PRO 116 10.52 +/- 2.76 1.638% * 0.1161% (0.47 1.0 0.02 0.02) = 0.005% HG2 PRO 59 - HB2 PRO 116 19.07 +/- 7.23 2.222% * 0.0704% (0.28 1.0 0.02 0.02) = 0.004% HD3 LYS+ 113 - HB2 GLU- 75 14.28 +/- 4.79 2.635% * 0.0565% (0.23 1.0 0.02 0.02) = 0.004% HG2 PRO 59 - HB2 GLU- 75 15.19 +/- 6.78 3.808% * 0.0343% (0.14 1.0 0.02 0.23) = 0.003% HG LEU 90 - HB2 PRO 116 18.93 +/- 7.35 0.890% * 0.1336% (0.54 1.0 0.02 0.02) = 0.003% HG3 LYS+ 113 - HB2 GLU- 75 13.66 +/- 4.69 1.918% * 0.0616% (0.25 1.0 0.02 0.02) = 0.003% QB ALA 91 - HB2 PRO 116 16.06 +/- 6.90 0.847% * 0.0919% (0.37 1.0 0.02 0.02) = 0.002% QG2 THR 38 - HB2 PRO 116 15.40 +/- 5.37 0.699% * 0.1023% (0.41 1.0 0.02 0.02) = 0.002% HG3 LYS+ 60 - HB2 PRO 116 18.57 +/- 7.39 0.930% * 0.0704% (0.28 1.0 0.02 0.02) = 0.002% HG3 LYS+ 113 - HB3 LYS+ 55 20.95 +/- 6.38 0.328% * 0.1915% (0.77 1.0 0.02 0.02) = 0.002% QG2 THR 38 - HB3 LYS+ 55 15.45 +/- 3.64 0.399% * 0.1547% (0.62 1.0 0.02 0.02) = 0.002% HG13 ILE 48 - HB3 LYS+ 55 11.80 +/- 2.29 0.832% * 0.0690% (0.28 1.0 0.02 0.02) = 0.002% HD3 LYS+ 44 - HB3 LYS+ 55 15.15 +/- 3.37 0.468% * 0.1146% (0.46 1.0 0.02 0.02) = 0.001% HG3 LYS+ 55 - HB2 GLU- 75 18.55 +/- 5.24 0.848% * 0.0584% (0.24 1.0 0.02 0.02) = 0.001% HD3 LYS+ 44 - HB2 PRO 116 17.64 +/- 6.10 0.595% * 0.0758% (0.31 1.0 0.02 0.02) = 0.001% HG13 ILE 48 - HB2 PRO 116 17.55 +/- 6.13 0.981% * 0.0457% (0.18 1.0 0.02 0.02) = 0.001% HD3 LYS+ 113 - HB3 LYS+ 55 21.51 +/- 6.78 0.213% * 0.1756% (0.71 1.0 0.02 0.02) = 0.001% HD3 LYS+ 44 - HB2 GLU- 75 14.39 +/- 4.46 0.924% * 0.0369% (0.15 1.0 0.02 0.02) = 0.001% QG2 THR 38 - HB2 GLU- 75 12.36 +/- 3.28 0.592% * 0.0498% (0.20 1.0 0.02 0.02) = 0.001% HG LEU 90 - HB3 LYS+ 55 23.38 +/- 5.74 0.138% * 0.2019% (0.82 1.0 0.02 0.02) = 0.001% QB ALA 91 - HB3 LYS+ 55 20.65 +/- 4.39 0.163% * 0.1390% (0.56 1.0 0.02 0.02) = 0.001% QB ALA 37 - HB2 PRO 116 17.11 +/- 5.66 0.477% * 0.0265% (0.11 1.0 0.02 0.02) = 0.000% HG13 ILE 48 - HB2 GLU- 75 13.96 +/- 2.96 0.397% * 0.0222% (0.09 1.0 0.02 0.02) = 0.000% QB ALA 37 - HB2 GLU- 75 14.26 +/- 3.90 0.585% * 0.0129% (0.05 1.0 0.02 0.02) = 0.000% QB ALA 37 - HB3 LYS+ 55 18.92 +/- 3.24 0.163% * 0.0401% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 2058 (1.37, 1.95, 32.55 ppm): 27 chemical-shift based assignments, quality = 0.309, support = 0.26, residual support = 0.284: HG13 ILE 68 - HB2 GLU- 75 9.76 +/- 2.21 8.509% * 23.7783% (0.14 0.54 0.65) = 42.074% kept HG2 LYS+ 78 - HB2 GLU- 75 9.41 +/- 2.01 8.651% * 9.8937% (0.25 0.13 0.02) = 17.799% kept HB3 LYS+ 20 - HB3 LYS+ 55 16.18 +/- 3.36 3.810% * 4.8884% (0.81 0.02 0.02) = 3.873% kept QG2 THR 39 - HB3 LYS+ 55 14.78 +/- 4.07 4.676% * 3.5814% (0.59 0.02 0.02) = 3.483% kept HB3 LEU 17 - HB2 GLU- 75 12.43 +/- 5.93 10.070% * 1.4907% (0.25 0.02 0.02) = 3.122% kept HG2 LYS+ 78 - HB3 LYS+ 55 20.69 +/- 6.77 2.865% * 4.4232% (0.73 0.02 0.02) = 2.635% kept HG3 ARG+ 22 - HB3 LYS+ 55 14.60 +/- 3.92 3.200% * 3.9493% (0.65 0.02 0.02) = 2.628% kept HB3 LEU 17 - HB2 PRO 116 17.81 +/- 7.26 3.475% * 3.1306% (0.52 0.02 0.02) = 2.262% kept QG2 THR 39 - HB2 GLU- 75 10.84 +/- 3.79 8.822% * 1.2070% (0.20 0.02 0.02) = 2.214% kept HB3 LYS+ 20 - HB2 PRO 116 18.11 +/- 6.29 2.711% * 3.4598% (0.57 0.02 0.02) = 1.950% kept HG3 LYS+ 81 - HB3 LYS+ 55 20.67 +/- 7.21 2.241% * 3.9493% (0.65 0.02 0.02) = 1.841% kept QB ALA 11 - HB2 PRO 116 18.17 +/- 7.50 2.435% * 3.4830% (0.58 0.02 0.02) = 1.764% kept HG2 LYS+ 78 - HB2 PRO 116 17.91 +/- 5.19 2.576% * 3.1306% (0.52 0.02 0.02) = 1.677% kept HB3 LYS+ 20 - HB2 GLU- 75 13.05 +/- 4.00 4.734% * 1.6474% (0.27 0.02 0.02) = 1.622% kept QG2 THR 39 - HB2 PRO 116 15.13 +/- 4.41 2.777% * 2.5348% (0.42 0.02 0.02) = 1.464% kept HG3 ARG+ 22 - HB2 GLU- 75 16.16 +/- 4.99 4.918% * 1.3309% (0.22 0.02 0.02) = 1.361% kept QB ALA 11 - HB3 LYS+ 55 21.91 +/- 5.14 1.281% * 4.9211% (0.81 0.02 0.02) = 1.311% kept HB3 LEU 17 - HB3 LYS+ 55 20.27 +/- 4.17 1.305% * 4.4232% (0.73 0.02 0.02) = 1.200% kept HG3 LYS+ 81 - HB2 PRO 116 19.93 +/- 5.49 1.767% * 2.7951% (0.46 0.02 0.02) = 1.027% kept HG3 LYS+ 81 - HB2 GLU- 75 12.44 +/- 2.66 3.644% * 1.3309% (0.22 0.02 0.02) = 1.009% kept HG13 ILE 68 - HB3 LYS+ 55 18.24 +/- 4.78 1.647% * 2.5949% (0.43 0.02 0.02) = 0.889% kept HG13 ILE 68 - HB2 PRO 116 16.06 +/- 3.73 2.182% * 1.8365% (0.30 0.02 0.02) = 0.833% kept HD3 LYS+ 20 - HB3 LYS+ 55 15.64 +/- 3.47 2.874% * 0.8638% (0.14 0.02 0.02) = 0.516% kept QB ALA 11 - HB2 GLU- 75 16.65 +/- 4.29 1.452% * 1.6585% (0.27 0.02 0.02) = 0.501% kept HG3 ARG+ 22 - HB2 PRO 116 21.66 +/- 5.81 0.729% * 2.7951% (0.46 0.02 0.02) = 0.424% kept HD3 LYS+ 20 - HB2 GLU- 75 14.12 +/- 4.50 4.869% * 0.2911% (0.05 0.02 0.02) = 0.295% kept HD3 LYS+ 20 - HB2 PRO 116 19.09 +/- 6.07 1.778% * 0.6113% (0.10 0.02 0.02) = 0.226% kept Distance limit 4.22 A violated in 11 structures by 1.48 A, kept. Not enough total support, support cutoff is 0.48 Peak unassigned. Peak 2059 (1.15, 1.90, 32.60 ppm): 21 chemical-shift based assignments, quality = 0.104, support = 0.789, residual support = 1.28: HD3 LYS+ 111 - HB2 PRO 112 7.46 +/- 0.85 7.482% * 50.9131% (0.12 0.71 0.38) = 52.720% kept HB2 LEU 74 - HB2 GLU- 75 5.60 +/- 1.20 15.959% * 10.0508% (0.01 1.79 3.93) = 22.199% kept HB2 LEU 74 - HB2 PRO 112 8.94 +/- 4.02 10.416% * 6.0897% (0.09 0.12 2.34) = 8.778% kept HG3 LYS+ 32 - HB2 PRO 116 17.32 +/- 6.86 4.431% * 6.6249% (0.10 0.12 0.02) = 4.062% kept HG3 PRO 59 - HB2 PRO 112 15.66 +/- 6.26 3.812% * 3.8729% (0.33 0.02 0.02) = 2.044% kept HG3 PRO 59 - HB2 PRO 116 18.74 +/- 7.34 5.763% * 2.3176% (0.20 0.02 0.02) = 1.849% kept QB ALA 33 - HB2 PRO 112 15.95 +/- 4.15 2.827% * 4.2803% (0.36 0.02 0.02) = 1.675% kept QG2 THR 106 - HB2 PRO 112 12.75 +/- 3.31 4.964% * 2.2570% (0.19 0.02 0.02) = 1.551% kept QB ALA 33 - HB2 PRO 116 15.98 +/- 5.79 3.014% * 2.5613% (0.22 0.02 0.02) = 1.068% kept HD3 LYS+ 111 - HB2 PRO 116 14.06 +/- 4.26 5.931% * 0.8564% (0.07 0.02 0.02) = 0.703% kept HB2 LEU 43 - HB2 PRO 112 14.91 +/- 3.65 1.640% * 2.8123% (0.24 0.02 0.02) = 0.638% kept HB2 LEU 43 - HB2 PRO 116 16.82 +/- 4.86 2.664% * 1.6829% (0.14 0.02 0.02) = 0.621% kept HG3 PRO 59 - HB2 GLU- 75 14.93 +/- 6.64 8.931% * 0.4225% (0.04 0.02 0.23) = 0.522% kept HG3 LYS+ 32 - HB2 PRO 112 16.19 +/- 4.78 1.737% * 1.9062% (0.16 0.02 0.02) = 0.458% kept HB2 LEU 74 - HB2 PRO 116 12.39 +/- 3.22 4.596% * 0.6177% (0.05 0.02 0.02) = 0.393% kept QB ALA 33 - HB2 GLU- 75 13.27 +/- 3.89 3.413% * 0.4669% (0.04 0.02 0.02) = 0.221% kept QG2 THR 106 - HB2 PRO 116 17.44 +/- 3.70 0.978% * 1.3506% (0.12 0.02 0.02) = 0.183% kept HD3 LYS+ 111 - HB2 GLU- 75 12.73 +/- 5.86 5.760% * 0.1561% (0.01 0.02 0.02) = 0.124% kept HG3 LYS+ 32 - HB2 GLU- 75 13.65 +/- 4.44 2.806% * 0.2079% (0.02 0.02 0.02) = 0.081% HB2 LEU 43 - HB2 GLU- 75 12.40 +/- 2.29 1.561% * 0.3068% (0.03 0.02 0.02) = 0.066% QG2 THR 106 - HB2 GLU- 75 15.52 +/- 4.47 1.314% * 0.2462% (0.02 0.02 0.02) = 0.045% Distance limit 4.68 A violated in 0 structures by 0.19 A, kept. Not enough quality. Peak unassigned. Peak 2060 (0.92, 2.13, 32.57 ppm): 60 chemical-shift based assignments, quality = 0.0705, support = 3.11, residual support = 24.6: O QG2 VAL 87 - HB VAL 87 2.13 +/- 0.01 39.478% * 55.4650% (0.07 10.0 3.14 25.89) = 94.340% kept QD1 LEU 67 - HB3 GLU- 75 5.56 +/- 1.56 5.711% * 13.6857% (0.10 1.0 3.25 5.61) = 3.367% kept HG12 ILE 68 - HB3 GLU- 75 8.84 +/- 2.23 1.291% * 22.9620% (0.24 1.0 2.29 0.65) = 1.277% kept QG2 VAL 73 - HB3 GLU- 75 6.24 +/- 1.89 10.043% * 1.8504% (0.07 1.0 0.65 0.02) = 0.801% kept HB2 ARG+ 84 - HB3 GLU- 75 10.32 +/- 3.52 1.317% * 2.0175% (0.21 1.0 0.24 0.02) = 0.114% kept QG2 ILE 29 - HB3 GLU- 75 10.52 +/- 3.70 7.957% * 0.0510% (0.06 1.0 0.02 0.02) = 0.018% QD1 LEU 17 - HB3 GLU- 75 10.42 +/- 4.77 1.865% * 0.1564% (0.19 1.0 0.02 0.02) = 0.013% QG2 VAL 80 - HB3 GLU- 75 8.97 +/- 2.07 1.112% * 0.2029% (0.25 1.0 0.02 0.02) = 0.010% QG2 VAL 80 - HB VAL 87 11.94 +/- 3.52 0.578% * 0.1977% (0.24 1.0 0.02 0.02) = 0.005% QG2 VAL 40 - HB3 GLU- 75 11.99 +/- 3.78 1.746% * 0.0569% (0.07 1.0 0.02 0.02) = 0.004% QD1 LEU 67 - HB3 PRO 35 15.38 +/- 3.61 2.456% * 0.0386% (0.05 1.0 0.02 0.02) = 0.004% QD1 LEU 17 - HB3 PRO 35 8.70 +/- 2.37 1.273% * 0.0717% (0.09 1.0 0.02 0.02) = 0.004% QD1 LEU 17 - HB VAL 87 12.50 +/- 4.35 0.520% * 0.1525% (0.18 1.0 0.02 0.02) = 0.003% HB2 ARG+ 84 - HB VAL 87 10.02 +/- 1.32 0.456% * 0.1666% (0.20 1.0 0.02 0.02) = 0.003% QG2 VAL 105 - HB3 GLU- 75 15.13 +/- 4.80 0.409% * 0.1639% (0.20 1.0 0.02 0.02) = 0.003% QG2 VAL 87 - HB3 PRO 35 12.31 +/- 5.32 2.372% * 0.0261% (0.03 1.0 0.02 0.02) = 0.003% HG3 LYS+ 110 - HB3 GLU- 75 15.36 +/- 4.98 0.253% * 0.2043% (0.25 1.0 0.02 0.02) = 0.002% QG2 VAL 80 - HB3 PRO 35 14.08 +/- 4.87 0.525% * 0.0930% (0.11 1.0 0.02 0.02) = 0.002% QG2 VAL 80 - HB2 MET 118 13.62 +/- 4.44 2.011% * 0.0235% (0.03 1.0 0.02 0.02) = 0.002% QG2 VAL 40 - HB3 PRO 35 8.61 +/- 1.96 1.655% * 0.0261% (0.03 1.0 0.02 0.02) = 0.002% QG1 VAL 105 - HB3 GLU- 75 15.80 +/- 4.79 0.283% * 0.1487% (0.18 1.0 0.02 0.02) = 0.002% QG1 VAL 47 - HB3 GLU- 75 11.99 +/- 3.03 0.603% * 0.0698% (0.08 1.0 0.02 0.02) = 0.002% HG3 LYS+ 117 - HB2 MET 118 6.16 +/- 1.29 3.303% * 0.0115% (0.01 1.0 0.02 2.31) = 0.002% HB2 ARG+ 84 - HB3 PRO 35 15.58 +/- 5.09 0.439% * 0.0784% (0.09 1.0 0.02 0.02) = 0.001% HG3 LYS+ 117 - HB3 GLU- 75 14.06 +/- 3.26 0.331% * 0.0996% (0.12 1.0 0.02 0.02) = 0.001% QG2 VAL 62 - HB3 GLU- 75 12.13 +/- 2.76 0.365% * 0.0768% (0.09 1.0 0.02 0.02) = 0.001% QG2 VAL 40 - HB VAL 87 13.19 +/- 4.68 0.449% * 0.0555% (0.07 1.0 0.02 0.02) = 0.001% HG3 LYS+ 117 - HB VAL 87 21.41 +/- 7.33 0.231% * 0.0971% (0.12 1.0 0.02 0.02) = 0.001% HG12 ILE 68 - HB VAL 87 19.60 +/- 4.48 0.089% * 0.1955% (0.24 1.0 0.02 0.02) = 0.001% QG2 VAL 73 - HB VAL 87 15.42 +/- 4.47 0.296% * 0.0555% (0.07 1.0 0.02 0.02) = 0.001% QG2 VAL 87 - HB3 GLU- 75 13.20 +/- 3.37 0.280% * 0.0569% (0.07 1.0 0.02 0.02) = 0.001% QG2 VAL 40 - HB2 MET 118 15.29 +/- 5.46 2.409% * 0.0066% (0.01 1.0 0.02 0.02) = 0.001% QG2 VAL 62 - HB VAL 87 18.13 +/- 4.27 0.206% * 0.0749% (0.09 1.0 0.02 0.02) = 0.001% QD1 LEU 17 - HB2 MET 118 14.33 +/- 6.02 0.839% * 0.0181% (0.02 1.0 0.02 0.02) = 0.001% QD1 LEU 67 - HB VAL 87 14.94 +/- 2.91 0.171% * 0.0820% (0.10 1.0 0.02 0.02) = 0.001% HG3 LYS+ 110 - HB VAL 87 25.09 +/- 6.64 0.067% * 0.1990% (0.24 1.0 0.02 0.02) = 0.001% HG12 ILE 68 - HB3 PRO 35 20.28 +/- 5.73 0.133% * 0.0920% (0.11 1.0 0.02 0.02) = 0.001% HG3 LYS+ 117 - HB3 PRO 35 19.66 +/- 7.63 0.252% * 0.0457% (0.06 1.0 0.02 0.02) = 0.000% QG2 VAL 62 - HB3 PRO 35 15.39 +/- 3.76 0.305% * 0.0352% (0.04 1.0 0.02 0.02) = 0.000% HG12 ILE 68 - HB2 MET 118 14.30 +/- 3.50 0.438% * 0.0232% (0.03 1.0 0.02 0.02) = 0.000% QD1 LEU 67 - HB2 MET 118 10.56 +/- 2.85 1.017% * 0.0097% (0.01 1.0 0.02 0.02) = 0.000% QG1 VAL 47 - HB3 PRO 35 12.83 +/- 2.31 0.283% * 0.0320% (0.04 1.0 0.02 0.02) = 0.000% QG2 VAL 105 - HB VAL 87 23.55 +/- 5.09 0.056% * 0.1597% (0.19 1.0 0.02 0.02) = 0.000% QG1 VAL 47 - HB VAL 87 16.64 +/- 3.57 0.122% * 0.0680% (0.08 1.0 0.02 0.02) = 0.000% QG2 ILE 29 - HB VAL 87 16.07 +/- 3.40 0.147% * 0.0497% (0.06 1.0 0.02 0.02) = 0.000% QG2 VAL 87 - HB2 MET 118 16.69 +/- 6.35 1.066% * 0.0066% (0.01 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - HB VAL 87 24.49 +/- 4.81 0.044% * 0.1449% (0.18 1.0 0.02 0.02) = 0.000% QG2 VAL 73 - HB3 PRO 35 16.54 +/- 4.71 0.205% * 0.0261% (0.03 1.0 0.02 0.02) = 0.000% QG2 ILE 29 - HB3 PRO 35 13.42 +/- 2.11 0.226% * 0.0234% (0.03 1.0 0.02 0.02) = 0.000% HB2 ARG+ 84 - HB2 MET 118 16.44 +/- 5.19 0.250% * 0.0198% (0.02 1.0 0.02 0.02) = 0.000% QG2 VAL 62 - HB2 MET 118 14.91 +/- 5.02 0.537% * 0.0089% (0.01 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB3 PRO 35 24.72 +/- 4.62 0.048% * 0.0936% (0.11 1.0 0.02 0.02) = 0.000% QG2 VAL 73 - HB2 MET 118 10.58 +/- 2.41 0.561% * 0.0066% (0.01 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB2 MET 118 18.02 +/- 4.26 0.128% * 0.0236% (0.03 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - HB2 MET 118 19.88 +/- 5.03 0.170% * 0.0172% (0.02 1.0 0.02 0.02) = 0.000% QG2 VAL 105 - HB3 PRO 35 23.82 +/- 3.41 0.037% * 0.0751% (0.09 1.0 0.02 0.02) = 0.000% QG2 VAL 105 - HB2 MET 118 19.25 +/- 4.58 0.145% * 0.0190% (0.02 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - HB3 PRO 35 24.70 +/- 3.02 0.030% * 0.0681% (0.08 1.0 0.02 0.02) = 0.000% QG1 VAL 47 - HB2 MET 118 15.97 +/- 4.00 0.223% * 0.0081% (0.01 1.0 0.02 0.02) = 0.000% QG2 ILE 29 - HB2 MET 118 15.87 +/- 4.03 0.185% * 0.0059% (0.01 1.0 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 2061 (0.72, 1.44, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2062 (8.77, 2.05, 32.16 ppm): 8 chemical-shift based assignments, quality = 0.155, support = 3.54, residual support = 38.2: O HN VAL 62 - HB VAL 62 2.88 +/- 0.52 74.087% * 73.5468% (0.14 10.0 3.65 40.31) = 94.590% kept HN THR 95 - HB3 GLU- 75 13.45 +/- 5.57 14.539% * 17.5467% (0.38 1.0 1.79 1.12) = 4.429% kept HN SER 69 - HB3 GLU- 75 8.26 +/- 1.50 6.742% * 8.2888% (0.29 1.0 1.12 0.60) = 0.970% kept HN VAL 62 - HB3 GLU- 75 14.94 +/- 3.63 1.483% * 0.1583% (0.31 1.0 0.02 0.02) = 0.004% HN PHE 34 - HB3 GLU- 75 14.79 +/- 3.33 1.091% * 0.2044% (0.40 1.0 0.02 0.02) = 0.004% HN PHE 34 - HB VAL 62 17.93 +/- 3.12 0.786% * 0.0950% (0.19 1.0 0.02 0.02) = 0.001% HN SER 69 - HB VAL 62 16.99 +/- 3.02 0.766% * 0.0690% (0.13 1.0 0.02 0.02) = 0.001% HN THR 95 - HB VAL 62 18.92 +/- 3.32 0.507% * 0.0910% (0.18 1.0 0.02 0.02) = 0.001% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 2063 (8.60, 2.27, 32.03 ppm): 12 chemical-shift based assignments, quality = 0.64, support = 4.48, residual support = 30.8: O HN VAL 80 - HB VAL 80 2.89 +/- 0.57 69.221% * 96.5463% (0.64 10.0 4.49 30.83) = 99.895% kept HN LYS+ 20 - HB VAL 80 14.48 +/- 4.35 1.821% * 3.0279% (0.97 1.0 0.41 0.02) = 0.082% HN THR 39 - HB VAL 80 12.73 +/- 6.41 8.295% * 0.1025% (0.68 1.0 0.02 0.35) = 0.013% HN VAL 80 - HB2 PRO 86 12.65 +/- 3.75 9.750% * 0.0274% (0.18 1.0 0.02 0.02) = 0.004% HN VAL 73 - HB VAL 80 13.26 +/- 3.16 2.203% * 0.0726% (0.48 1.0 0.02 0.02) = 0.002% HN VAL 73 - HB3 PRO 112 12.09 +/- 5.34 3.313% * 0.0229% (0.15 1.0 0.02 0.63) = 0.001% HN THR 39 - HB2 PRO 86 14.94 +/- 6.59 1.724% * 0.0291% (0.19 1.0 0.02 0.02) = 0.001% HN LYS+ 20 - HB3 PRO 112 16.16 +/- 2.95 0.691% * 0.0462% (0.31 1.0 0.02 0.02) = 0.000% HN LYS+ 20 - HB2 PRO 86 16.69 +/- 3.66 0.654% * 0.0415% (0.28 1.0 0.02 0.02) = 0.000% HN THR 39 - HB3 PRO 112 16.92 +/- 4.03 0.767% * 0.0323% (0.21 1.0 0.02 0.02) = 0.000% HN VAL 80 - HB3 PRO 112 15.60 +/- 3.74 0.630% * 0.0305% (0.20 1.0 0.02 0.02) = 0.000% HN VAL 73 - HB2 PRO 86 18.40 +/- 4.35 0.929% * 0.0206% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 2064 (4.47, 1.97, 32.15 ppm): 24 chemical-shift based assignments, quality = 0.0917, support = 0.145, residual support = 0.0418: HA SER 77 - HB2 GLU- 75 6.12 +/- 1.27 18.781% * 9.8420% (0.08 0.12 0.02) = 33.209% kept HA MET 118 - HB2 PRO 116 7.65 +/- 1.06 9.311% * 9.2715% (0.03 0.34 0.02) = 15.510% kept HA CYS 123 - HB2 GLU- 75 10.86 +/- 2.26 3.725% * 17.7933% (0.08 0.22 0.02) = 11.907% kept HA CYS 123 - HB VAL 73 10.72 +/- 2.37 5.246% * 9.2037% (0.06 0.16 0.02) = 8.674% kept HA LYS+ 32 - HB2 PRO 116 18.07 +/- 6.97 4.167% * 6.3662% (0.06 0.12 0.02) = 4.766% kept HA ILE 100 - HB2 GLU- 75 15.29 +/- 4.81 5.092% * 4.7855% (0.25 0.02 0.02) = 4.378% kept HA GLN 102 - HB2 GLU- 75 16.83 +/- 5.90 4.745% * 4.7855% (0.25 0.02 0.55) = 4.079% kept HA LYS+ 32 - HB VAL 73 17.71 +/- 6.10 5.085% * 2.8078% (0.14 0.02 0.02) = 2.565% kept HA LYS+ 32 - HB2 GLU- 75 14.46 +/- 4.90 3.448% * 4.0061% (0.21 0.02 0.02) = 2.482% kept HA CYS 123 - HB2 PRO 116 12.14 +/- 4.21 6.373% * 1.9804% (0.02 0.09 0.02) = 2.268% kept HA SER 77 - HB VAL 73 9.28 +/- 2.71 10.348% * 1.1467% (0.06 0.02 0.02) = 2.132% kept HA MET 118 - HB VAL 73 12.47 +/- 3.23 5.165% * 1.3820% (0.07 0.02 0.02) = 1.282% kept HA MET 118 - HB2 GLU- 75 12.74 +/- 2.59 3.168% * 1.9718% (0.10 0.02 0.02) = 1.122% kept HA ILE 100 - HB VAL 73 17.78 +/- 4.97 1.531% * 3.3541% (0.17 0.02 0.02) = 0.922% kept HA GLU- 50 - HB2 GLU- 75 16.62 +/- 3.76 1.516% * 2.9090% (0.15 0.02 0.02) = 0.792% kept HA GLN 102 - HB VAL 73 18.75 +/- 5.74 1.300% * 3.3541% (0.17 0.02 0.02) = 0.783% kept HA MET 126 - HB VAL 73 16.51 +/- 2.86 1.156% * 3.2441% (0.17 0.02 0.02) = 0.674% kept HA MET 126 - HB2 GLU- 75 17.77 +/- 2.44 0.794% * 4.6286% (0.24 0.02 0.02) = 0.660% kept HA GLN 102 - HB2 PRO 116 21.20 +/- 5.55 2.159% * 1.3094% (0.07 0.02 0.02) = 0.508% kept HA GLU- 50 - HB VAL 73 18.00 +/- 4.10 1.144% * 2.0389% (0.11 0.02 0.02) = 0.419% kept HA ILE 100 - HB2 PRO 116 20.60 +/- 5.19 1.367% * 1.3094% (0.07 0.02 0.02) = 0.322% kept HA SER 77 - HB2 PRO 116 15.66 +/- 4.21 2.419% * 0.4476% (0.02 0.02 0.02) = 0.195% kept HA MET 126 - HB2 PRO 116 18.93 +/- 3.90 0.835% * 1.2665% (0.07 0.02 0.02) = 0.190% kept HA GLU- 50 - HB2 PRO 116 20.05 +/- 6.46 1.126% * 0.7960% (0.04 0.02 0.02) = 0.161% kept Distance limit 4.07 A violated in 7 structures by 0.95 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. Peak 2065 (4.46, 2.32, 32.18 ppm): 24 chemical-shift based assignments, quality = 0.491, support = 0.02, residual support = 0.02: HA MET 118 - HB3 PRO 116 7.96 +/- 1.03 22.550% * 2.9077% (0.26 0.02 0.02) = 18.048% kept HA MET 118 - HB3 PRO 86 20.07 +/- 6.25 5.255% * 10.1004% (0.89 0.02 0.02) = 14.608% kept HA MET 118 - HB2 PRO 86 20.54 +/- 6.49 5.868% * 6.1569% (0.54 0.02 0.02) = 9.944% kept HA GLU- 50 - HB3 PRO 86 22.78 +/- 5.26 2.592% * 11.1627% (0.98 0.02 0.02) = 7.965% kept HA LYS+ 32 - HB3 PRO 86 17.20 +/- 6.07 6.863% * 3.8417% (0.34 0.02 0.02) = 7.257% kept HA LYS+ 32 - HB2 PRO 86 17.47 +/- 6.19 7.359% * 2.3418% (0.21 0.02 0.02) = 4.743% kept HA GLU- 50 - HB2 PRO 86 23.28 +/- 5.55 2.289% * 6.8045% (0.60 0.02 0.02) = 4.288% kept HA ILE 100 - HB3 PRO 86 22.31 +/- 4.72 1.800% * 8.1782% (0.72 0.02 0.02) = 4.052% kept HA MET 126 - HB3 PRO 86 25.95 +/- 7.14 2.359% * 5.9254% (0.52 0.02 0.02) = 3.847% kept HA GLU- 50 - HB3 PRO 116 19.84 +/- 6.67 3.510% * 3.2135% (0.28 0.02 0.02) = 3.105% kept HA GLN 102 - HB3 PRO 86 24.89 +/- 5.24 1.316% * 8.1782% (0.72 0.02 0.02) = 2.962% kept HA MET 126 - HB2 PRO 86 26.51 +/- 7.14 2.377% * 3.6119% (0.32 0.02 0.02) = 2.363% kept HA GLN 102 - HB3 PRO 116 20.97 +/- 5.22 3.645% * 2.3543% (0.21 0.02 0.02) = 2.362% kept HA LYS+ 32 - HB3 PRO 116 18.30 +/- 6.93 7.252% * 1.1059% (0.10 0.02 0.02) = 2.207% kept HA ILE 100 - HB2 PRO 86 22.89 +/- 4.47 1.479% * 4.9852% (0.44 0.02 0.02) = 2.029% kept HA LYS+ 111 - HB3 PRO 116 12.65 +/- 3.07 9.963% * 0.7218% (0.06 0.02 0.02) = 1.979% kept HA ILE 100 - HB3 PRO 116 20.49 +/- 4.84 2.425% * 2.3543% (0.21 0.02 0.02) = 1.572% kept HA GLN 102 - HB2 PRO 86 25.47 +/- 5.03 1.105% * 4.9852% (0.44 0.02 0.02) = 1.516% kept HB THR 24 - HB3 PRO 86 25.08 +/- 4.97 1.586% * 2.8083% (0.25 0.02 0.02) = 1.226% kept HA LYS+ 111 - HB3 PRO 86 22.44 +/- 4.44 1.736% * 2.5074% (0.22 0.02 0.02) = 1.198% kept HA MET 126 - HB3 PRO 116 19.07 +/- 3.91 2.368% * 1.7058% (0.15 0.02 0.02) = 1.112% kept HA LYS+ 111 - HB2 PRO 86 22.96 +/- 4.61 1.745% * 1.5284% (0.13 0.02 0.02) = 0.734% kept HB THR 24 - HB2 PRO 86 25.72 +/- 4.86 1.258% * 1.7119% (0.15 0.02 0.02) = 0.593% kept HB THR 24 - HB3 PRO 116 25.02 +/- 6.41 1.301% * 0.8085% (0.07 0.02 0.02) = 0.290% kept Distance limit 3.76 A violated in 18 structures by 3.29 A, eliminated. Peak unassigned. Peak 2066 (4.39, 2.18, 32.14 ppm): 30 chemical-shift based assignments, quality = 0.714, support = 5.39, residual support = 52.2: O T HA PRO 104 - HB3 PRO 104 2.39 +/- 0.17 69.354% * 83.8162% (0.72 10.0 10.00 5.41 52.46) = 99.560% kept T HA PRO 112 - HB3 GLU- 75 11.49 +/- 5.27 2.893% * 4.2903% (0.11 1.0 10.00 0.68 4.95) = 0.213% kept T HA THR 95 - HB3 GLU- 75 14.30 +/- 5.09 1.333% * 9.1560% (0.17 1.0 10.00 0.92 1.12) = 0.209% kept T HA PRO 112 - HB3 PRO 104 16.74 +/- 4.07 0.426% * 0.6073% (0.52 1.0 10.00 0.02 0.02) = 0.004% T HA THR 95 - HB3 PRO 104 23.01 +/- 4.07 0.127% * 0.9641% (0.82 1.0 10.00 0.02 0.02) = 0.002% HA ASN 57 - HB3 GLU- 75 16.78 +/- 6.81 5.833% * 0.0207% (0.18 1.0 1.00 0.02 0.32) = 0.002% T HA PRO 104 - HB3 GLU- 75 18.04 +/- 5.16 0.624% * 0.1730% (0.15 1.0 10.00 0.02 0.02) = 0.002% HA TRP 51 - HB3 PRO 104 15.92 +/- 5.18 1.267% * 0.0653% (0.56 1.0 1.00 0.02 0.02) = 0.001% HA SER 27 - HB3 PRO 104 17.08 +/- 6.52 0.806% * 0.0882% (0.75 1.0 1.00 0.02 0.02) = 0.001% HA PRO 116 - HB3 GLU- 75 12.92 +/- 4.19 4.671% * 0.0107% (0.09 1.0 1.00 0.02 0.02) = 0.001% HA ALA 91 - HB3 GLU- 75 15.07 +/- 7.63 2.148% * 0.0225% (0.19 1.0 1.00 0.02 0.63) = 0.001% HA ASN 57 - HB3 PRO 104 18.87 +/- 4.35 0.300% * 0.1001% (0.86 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 60 - HB3 GLU- 75 16.00 +/- 5.55 1.988% * 0.0145% (0.12 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 26 - HB3 PRO 104 16.37 +/- 6.37 0.843% * 0.0288% (0.25 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 60 - HB3 PRO 104 17.38 +/- 4.71 0.312% * 0.0700% (0.60 1.0 1.00 0.02 0.02) = 0.000% HB THR 61 - HB3 PRO 104 16.02 +/- 4.77 0.430% * 0.0394% (0.34 1.0 1.00 0.02 0.02) = 0.000% HA SER 88 - HB3 GLU- 75 15.67 +/- 4.69 0.665% * 0.0236% (0.20 1.0 1.00 0.02 0.02) = 0.000% HA ALA 37 - HB3 GLU- 75 16.66 +/- 4.88 0.851% * 0.0173% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB THR 61 - HB3 GLU- 75 14.66 +/- 3.88 1.364% * 0.0081% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA SER 88 - HB3 PRO 104 27.29 +/- 4.84 0.093% * 0.1144% (0.98 1.0 1.00 0.02 0.02) = 0.000% HA TRP 51 - HB3 GLU- 75 16.44 +/- 5.09 0.762% * 0.0135% (0.12 1.0 1.00 0.02 0.02) = 0.000% HA PRO 116 - HB3 PRO 104 21.65 +/- 4.70 0.182% * 0.0517% (0.44 1.0 1.00 0.02 0.02) = 0.000% HA SER 27 - HB3 GLU- 75 17.38 +/- 5.63 0.455% * 0.0182% (0.16 1.0 1.00 0.02 0.02) = 0.000% HA ALA 91 - HB3 PRO 104 27.90 +/- 5.14 0.068% * 0.1092% (0.93 1.0 1.00 0.02 0.02) = 0.000% HA ALA 37 - HB3 PRO 104 26.70 +/- 4.97 0.080% * 0.0838% (0.72 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 26 - HB3 GLU- 75 16.56 +/- 6.72 1.116% * 0.0059% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA PRO 86 - HB3 GLU- 75 14.12 +/- 3.12 0.487% * 0.0089% (0.08 1.0 1.00 0.02 0.02) = 0.000% HA PRO 86 - HB3 PRO 104 26.17 +/- 4.96 0.093% * 0.0433% (0.37 1.0 1.00 0.02 0.02) = 0.000% HA HIS+ 14 - HB3 GLU- 75 18.03 +/- 5.18 0.384% * 0.0059% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA HIS+ 14 - HB3 PRO 104 29.88 +/- 4.19 0.045% * 0.0288% (0.25 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 2067 (4.39, 1.84, 32.20 ppm): 48 chemical-shift based assignments, quality = 0.701, support = 5.35, residual support = 51.6: O T HA PRO 104 - HB2 PRO 104 2.65 +/- 0.17 49.944% * 86.6123% (0.72 10.0 10.00 5.41 52.46) = 97.477% kept T HA LYS+ 60 - HB2 PRO 59 4.55 +/- 0.69 11.775% * 9.3249% (0.08 1.0 10.00 2.92 17.34) = 2.474% kept T HA TRP 51 - HB2 PRO 104 16.26 +/- 4.88 1.663% * 0.5265% (0.44 1.0 10.00 0.02 0.02) = 0.020% T HA PRO 112 - HB2 PRO 104 16.28 +/- 3.77 0.499% * 0.6561% (0.54 1.0 10.00 0.02 0.02) = 0.007% T HA LYS+ 60 - HB2 PRO 104 17.68 +/- 4.39 0.278% * 0.5691% (0.47 1.0 10.00 0.02 0.02) = 0.004% T HA THR 95 - HB2 PRO 104 22.93 +/- 4.22 0.145% * 0.9701% (0.80 1.0 10.00 0.02 0.02) = 0.003% T HA PRO 112 - HB2 PRO 59 16.80 +/- 6.41 1.070% * 0.1075% (0.09 1.0 10.00 0.02 0.02) = 0.003% T HA TRP 51 - HB2 PRO 59 11.39 +/- 2.15 1.036% * 0.0863% (0.07 1.0 10.00 0.02 0.15) = 0.002% T HA PRO 104 - HB2 PRO 59 17.57 +/- 4.69 0.508% * 0.1419% (0.12 1.0 10.00 0.02 0.02) = 0.002% HA SER 27 - HB2 PRO 104 17.23 +/- 6.20 0.672% * 0.0743% (0.62 1.0 1.00 0.02 0.02) = 0.001% HA ASN 57 - HB2 PRO 59 7.67 +/- 1.28 2.852% * 0.0164% (0.14 1.0 1.00 0.02 0.02) = 0.001% T HA THR 95 - HB2 PRO 59 20.54 +/- 3.98 0.188% * 0.1590% (0.13 1.0 10.00 0.02 0.02) = 0.001% HA ALA 91 - HB3 ARG+ 84 13.10 +/- 5.05 3.250% * 0.0083% (0.07 1.0 1.00 0.02 0.02) = 0.001% HA ASN 57 - HB2 PRO 104 19.26 +/- 3.98 0.252% * 0.0998% (0.83 1.0 1.00 0.02 0.02) = 0.001% HA2 GLY 26 - HB2 PRO 104 16.67 +/- 6.04 1.166% * 0.0214% (0.18 1.0 1.00 0.02 0.02) = 0.001% HA PRO 86 - HB3 ARG+ 84 5.96 +/- 0.68 5.115% * 0.0042% (0.03 1.0 1.00 0.02 0.02) = 0.000% HA PRO 116 - HB2 PRO 59 18.87 +/- 7.56 2.074% * 0.0093% (0.08 1.0 1.00 0.02 0.02) = 0.000% HA SER 88 - HB3 ARG+ 84 10.17 +/- 2.26 1.622% * 0.0090% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA THR 95 - HB3 ARG+ 84 14.25 +/- 5.22 1.437% * 0.0083% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - HB2 PRO 104 16.71 +/- 5.09 0.716% * 0.0167% (0.14 1.0 1.00 0.02 0.02) = 0.000% HA PRO 116 - HB2 PRO 104 21.32 +/- 4.59 0.193% * 0.0569% (0.47 1.0 1.00 0.02 0.02) = 0.000% HB THR 61 - HB2 PRO 104 16.23 +/- 4.72 0.346% * 0.0301% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB THR 61 - HB2 PRO 59 8.09 +/- 0.93 1.988% * 0.0049% (0.04 1.0 1.00 0.02 0.66) = 0.000% HA SER 88 - HB2 PRO 104 27.37 +/- 5.11 0.070% * 0.1044% (0.86 1.0 1.00 0.02 0.02) = 0.000% HA SER 27 - HB2 PRO 59 16.27 +/- 4.14 0.540% * 0.0122% (0.10 1.0 1.00 0.02 0.02) = 0.000% HA ALA 91 - HB2 PRO 104 27.85 +/- 5.34 0.067% * 0.0970% (0.80 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - HB2 PRO 59 12.22 +/- 4.69 2.270% * 0.0027% (0.02 1.0 1.00 0.02 0.02) = 0.000% HA ALA 37 - HB2 PRO 104 26.78 +/- 5.17 0.081% * 0.0700% (0.58 1.0 1.00 0.02 0.02) = 0.000% HA ALA 37 - HB3 ARG+ 84 14.76 +/- 5.48 0.874% * 0.0060% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA HIS+ 14 - HB3 ARG+ 84 17.56 +/- 6.45 1.552% * 0.0029% (0.02 1.0 1.00 0.02 0.02) = 0.000% HA PRO 86 - HB2 PRO 104 26.26 +/- 5.06 0.088% * 0.0485% (0.40 1.0 1.00 0.02 0.02) = 0.000% HA SER 88 - HB2 PRO 59 23.15 +/- 5.24 0.150% * 0.0171% (0.14 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - HB3 ARG+ 84 13.14 +/- 4.04 1.755% * 0.0014% (0.01 1.0 1.00 0.02 0.02) = 0.000% HA PRO 112 - HB3 ARG+ 84 17.41 +/- 4.78 0.399% * 0.0056% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA ASN 57 - HB3 ARG+ 84 19.10 +/- 5.15 0.231% * 0.0086% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA ALA 37 - HB2 PRO 59 20.61 +/- 4.10 0.172% * 0.0115% (0.09 1.0 1.00 0.02 0.02) = 0.000% HA TRP 51 - HB3 ARG+ 84 19.35 +/- 4.33 0.421% * 0.0045% (0.04 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 26 - HB2 PRO 59 14.95 +/- 3.85 0.516% * 0.0035% (0.03 1.0 1.00 0.02 0.02) = 0.000% HA PRO 116 - HB3 ARG+ 84 17.81 +/- 4.37 0.347% * 0.0049% (0.04 1.0 1.00 0.02 0.02) = 0.000% HA ALA 91 - HB2 PRO 59 23.96 +/- 4.40 0.104% * 0.0159% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA HIS+ 14 - HB2 PRO 104 29.71 +/- 4.37 0.046% * 0.0334% (0.28 1.0 1.00 0.02 0.02) = 0.000% HA PRO 86 - HB2 PRO 59 21.69 +/- 6.04 0.190% * 0.0079% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA HIS+ 14 - HB2 PRO 59 24.26 +/- 6.30 0.257% * 0.0055% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA SER 27 - HB3 ARG+ 84 20.13 +/- 4.27 0.204% * 0.0064% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 60 - HB3 ARG+ 84 19.99 +/- 5.06 0.266% * 0.0049% (0.04 1.0 1.00 0.02 0.02) = 0.000% HA PRO 104 - HB3 ARG+ 84 23.31 +/- 5.79 0.143% * 0.0075% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB THR 61 - HB3 ARG+ 84 18.51 +/- 4.56 0.285% * 0.0026% (0.02 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 26 - HB3 ARG+ 84 19.68 +/- 4.37 0.189% * 0.0018% (0.02 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 2068 (3.86, 2.32, 32.16 ppm): 30 chemical-shift based assignments, quality = 0.241, support = 3.15, residual support = 9.19: O T HD2 PRO 86 - HB3 PRO 86 3.79 +/- 0.26 17.083% * 36.9834% (0.24 10.0 10.00 3.53 7.39) = 52.324% kept O T HD2 PRO 86 - HB2 PRO 86 3.97 +/- 0.17 13.986% * 18.8304% (0.12 10.0 10.00 2.34 7.39) = 21.812% kept O T HD2 PRO 116 - HB3 PRO 116 3.74 +/- 0.28 17.191% * 9.6832% (0.06 10.0 10.00 4.57 26.38) = 13.786% kept HB2 SER 85 - HB3 PRO 86 6.40 +/- 0.52 3.649% * 14.3342% (0.94 1.0 1.00 1.97 0.58) = 4.332% kept HB3 SER 88 - HB2 PRO 86 6.83 +/- 2.34 10.942% * 3.2286% (0.48 1.0 1.00 0.86 0.02) = 2.926% kept HB2 SER 85 - HB2 PRO 86 6.39 +/- 0.67 3.869% * 5.9151% (0.48 1.0 1.00 1.60 0.58) = 1.895% kept HB3 SER 88 - HB3 PRO 86 7.77 +/- 1.89 3.115% * 6.3411% (0.95 1.0 1.00 0.86 0.02) = 1.636% kept HA LYS+ 117 - HB3 PRO 116 5.13 +/- 0.69 8.329% * 1.0407% (0.11 1.0 1.00 1.26 3.49) = 0.718% kept HA2 GLY 114 - HB3 PRO 116 6.00 +/- 0.89 4.855% * 0.8750% (0.20 1.0 1.00 0.58 2.73) = 0.352% kept T HD3 PRO 35 - HB3 PRO 86 16.06 +/- 5.73 2.253% * 0.5567% (0.36 1.0 10.00 0.02 0.02) = 0.104% kept T HD3 PRO 35 - HB2 PRO 86 16.16 +/- 5.93 2.080% * 0.2834% (0.18 1.0 10.00 0.02 0.02) = 0.049% HB3 SER 88 - HB3 PRO 116 20.14 +/- 7.82 6.286% * 0.0311% (0.20 1.0 1.00 0.02 0.02) = 0.016% T HD2 PRO 116 - HB3 PRO 86 21.37 +/- 5.30 0.283% * 0.4578% (0.29 1.0 10.00 0.02 0.02) = 0.011% HB3 SER 77 - HB3 PRO 86 15.23 +/- 3.85 0.485% * 0.1431% (0.92 1.0 1.00 0.02 0.02) = 0.006% T HD3 PRO 35 - HB3 PRO 116 18.85 +/- 5.86 0.529% * 0.1177% (0.08 1.0 10.00 0.02 0.02) = 0.005% T HD2 PRO 116 - HB2 PRO 86 21.79 +/- 5.50 0.245% * 0.2331% (0.15 1.0 10.00 0.02 0.02) = 0.005% HA2 GLY 114 - HB3 PRO 86 22.24 +/- 5.86 0.324% * 0.1431% (0.92 1.0 1.00 0.02 0.02) = 0.004% HA GLU- 45 - HB3 PRO 86 19.68 +/- 5.24 0.309% * 0.1133% (0.73 1.0 1.00 0.02 0.02) = 0.003% HB3 SER 77 - HB2 PRO 86 15.97 +/- 3.89 0.427% * 0.0729% (0.47 1.0 1.00 0.02 0.02) = 0.003% T HD2 PRO 86 - HB3 PRO 116 19.06 +/- 5.42 0.379% * 0.0782% (0.05 1.0 10.00 0.02 0.02) = 0.002% HA LYS+ 117 - HB3 PRO 86 21.12 +/- 5.93 0.284% * 0.0780% (0.50 1.0 1.00 0.02 0.02) = 0.002% HA2 GLY 114 - HB2 PRO 86 22.66 +/- 6.10 0.280% * 0.0729% (0.47 1.0 1.00 0.02 0.02) = 0.002% HA GLU- 45 - HB3 PRO 116 17.95 +/- 6.42 0.766% * 0.0240% (0.15 1.0 1.00 0.02 0.02) = 0.002% HB2 SER 85 - HB3 PRO 116 18.26 +/- 5.48 0.534% * 0.0308% (0.20 1.0 1.00 0.02 0.02) = 0.001% HA GLU- 45 - HB2 PRO 86 20.09 +/- 5.37 0.280% * 0.0577% (0.37 1.0 1.00 0.02 0.02) = 0.001% HB3 SER 27 - HB3 PRO 86 22.56 +/- 4.91 0.121% * 0.1188% (0.77 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 117 - HB2 PRO 86 21.46 +/- 6.13 0.362% * 0.0397% (0.26 1.0 1.00 0.02 0.02) = 0.001% HB3 SER 77 - HB3 PRO 116 15.90 +/- 4.31 0.436% * 0.0303% (0.20 1.0 1.00 0.02 0.02) = 0.001% HB3 SER 27 - HB2 PRO 86 23.14 +/- 4.90 0.108% * 0.0605% (0.39 1.0 1.00 0.02 0.02) = 0.001% HB3 SER 27 - HB3 PRO 116 21.83 +/- 6.39 0.208% * 0.0251% (0.16 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 2069 (3.86, 1.97, 32.17 ppm): 30 chemical-shift based assignments, quality = 0.0461, support = 2.11, residual support = 20.4: O HD2 PRO 116 - HB2 PRO 116 3.92 +/- 0.28 25.598% * 47.9132% (0.02 10.0 2.48 26.38) = 76.643% kept HB3 SER 77 - HB VAL 73 9.72 +/- 2.82 8.290% * 22.0163% (0.15 1.0 1.18 0.02) = 11.406% kept HB3 SER 77 - HB2 GLU- 75 6.85 +/- 1.05 6.140% * 14.7690% (0.21 1.0 0.54 0.02) = 5.666% kept HA LYS+ 117 - HB2 PRO 116 4.68 +/- 0.80 18.428% * 2.8612% (0.04 1.0 0.59 3.49) = 3.295% kept HA2 GLY 114 - HB2 PRO 116 6.34 +/- 0.79 6.532% * 5.9542% (0.06 1.0 0.73 2.73) = 2.430% kept HA2 GLY 114 - HB2 GLU- 75 13.52 +/- 4.58 2.324% * 0.5469% (0.21 1.0 0.02 0.02) = 0.079% HB2 SER 85 - HB VAL 73 14.28 +/- 4.11 2.571% * 0.3812% (0.15 1.0 0.02 0.02) = 0.061% HB3 SER 88 - HB2 PRO 116 20.34 +/- 7.30 4.338% * 0.1689% (0.07 1.0 0.02 0.02) = 0.046% HB2 SER 85 - HB2 GLU- 75 11.92 +/- 2.86 1.258% * 0.5580% (0.22 1.0 0.02 0.02) = 0.044% HA LYS+ 117 - HB VAL 73 13.63 +/- 3.44 2.870% * 0.2236% (0.09 1.0 0.02 0.02) = 0.040% HA2 GLY 114 - HB VAL 73 14.57 +/- 4.21 1.206% * 0.3736% (0.15 1.0 0.02 0.02) = 0.028% HB3 SER 27 - HB2 GLU- 75 17.09 +/- 5.80 0.919% * 0.4418% (0.17 1.0 0.02 0.02) = 0.025% HB3 SER 88 - HB2 GLU- 75 15.29 +/- 4.55 0.715% * 0.5667% (0.22 1.0 0.02 0.02) = 0.025% HD2 PRO 116 - HB2 GLU- 75 12.70 +/- 4.01 2.339% * 0.1607% (0.06 1.0 0.02 0.02) = 0.023% HA LYS+ 117 - HB2 GLU- 75 13.78 +/- 3.13 1.057% * 0.3273% (0.13 1.0 0.02 0.02) = 0.022% HA GLU- 45 - HB2 GLU- 75 14.45 +/- 2.78 0.810% * 0.4198% (0.16 1.0 0.02 0.02) = 0.021% HB3 SER 88 - HB VAL 73 17.83 +/- 5.97 0.802% * 0.3871% (0.15 1.0 0.02 0.02) = 0.019% HA GLU- 45 - HB VAL 73 16.00 +/- 4.22 1.012% * 0.2868% (0.11 1.0 0.02 0.11) = 0.018% HD2 PRO 86 - HB2 GLU- 75 12.26 +/- 3.59 2.069% * 0.1287% (0.05 1.0 0.02 0.02) = 0.017% HD3 PRO 35 - HB2 GLU- 75 15.19 +/- 3.47 1.334% * 0.1972% (0.08 1.0 0.02 0.02) = 0.016% HD2 PRO 116 - HB VAL 73 13.49 +/- 3.89 2.056% * 0.1098% (0.04 1.0 0.02 0.02) = 0.014% HB3 SER 27 - HB VAL 73 19.46 +/- 5.25 0.651% * 0.3018% (0.12 1.0 0.02 0.02) = 0.012% HD2 PRO 86 - HB VAL 73 15.13 +/- 4.05 1.553% * 0.0879% (0.03 1.0 0.02 0.02) = 0.009% HB3 SER 77 - HB2 PRO 116 15.89 +/- 4.00 0.820% * 0.1630% (0.06 1.0 0.02 0.02) = 0.008% HB2 SER 85 - HB2 PRO 116 18.39 +/- 5.05 0.703% * 0.1663% (0.07 1.0 0.02 0.02) = 0.007% HA GLU- 45 - HB2 PRO 116 18.09 +/- 6.07 0.879% * 0.1251% (0.05 1.0 0.02 0.02) = 0.007% HD3 PRO 35 - HB VAL 73 17.35 +/- 5.15 0.747% * 0.1347% (0.05 1.0 0.02 0.02) = 0.006% HB3 SER 27 - HB2 PRO 116 21.71 +/- 6.69 0.501% * 0.1317% (0.05 1.0 0.02 0.02) = 0.004% HD3 PRO 35 - HB2 PRO 116 18.71 +/- 5.87 0.899% * 0.0588% (0.02 1.0 0.02 0.02) = 0.003% HD2 PRO 86 - HB2 PRO 116 19.12 +/- 5.14 0.578% * 0.0384% (0.02 1.0 0.02 0.02) = 0.001% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 2070 (3.76, 2.18, 32.19 ppm): 4 chemical-shift based assignments, quality = 0.663, support = 5.07, residual support = 52.5: O HD3 PRO 104 - HB3 PRO 104 3.84 +/- 0.23 92.226% * 99.9116% (0.66 10.0 5.07 52.46) = 99.998% kept HA LEU 43 - HB3 PRO 104 19.63 +/- 4.58 1.274% * 0.0546% (0.36 1.0 0.02 0.02) = 0.001% HD3 PRO 104 - HB3 GLU- 75 17.45 +/- 4.97 2.314% * 0.0218% (0.14 1.0 0.02 0.02) = 0.001% HA LEU 43 - HB3 GLU- 75 13.07 +/- 2.26 4.186% * 0.0119% (0.08 1.0 0.02 0.02) = 0.001% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 2071 (3.62, 1.85, 32.26 ppm): 2 chemical-shift based assignments, quality = 0.759, support = 0.02, residual support = 0.02: HD2 PRO 112 - HB2 PRO 104 14.32 +/- 3.08 54.945% * 80.4679% (0.87 0.02 0.02) = 83.400% kept HD2 PRO 112 - HB2 PRO 59 16.16 +/- 5.89 45.055% * 19.5321% (0.21 0.02 0.02) = 16.600% kept Distance limit 4.76 A violated in 19 structures by 7.44 A, eliminated. Peak unassigned. Peak 2072 (3.44, 2.06, 32.18 ppm): 12 chemical-shift based assignments, quality = 0.287, support = 2.31, residual support = 40.2: O T HA VAL 62 - HB VAL 62 2.54 +/- 0.31 74.667% * 92.3074% (0.29 10.0 10.00 2.31 40.31) = 99.706% kept HA ILE 48 - HB VAL 62 8.28 +/- 3.50 3.525% * 3.5185% (0.22 1.0 1.00 0.99 19.59) = 0.179% kept T HA VAL 40 - HB VAL 62 12.11 +/- 4.35 3.599% * 0.7457% (0.23 1.0 10.00 0.02 0.02) = 0.039% T HA VAL 40 - HB3 GLU- 75 13.32 +/- 3.54 1.499% * 1.3026% (0.41 1.0 10.00 0.02 0.02) = 0.028% T HA VAL 62 - HB3 GLU- 75 15.31 +/- 4.62 1.164% * 1.6124% (0.50 1.0 10.00 0.02 0.02) = 0.027% HA VAL 80 - HB3 GLU- 75 8.54 +/- 2.82 5.730% * 0.1243% (0.39 1.0 1.00 0.02 0.02) = 0.010% HD3 PRO 31 - HB3 GLU- 75 13.70 +/- 4.81 5.851% * 0.0729% (0.23 1.0 1.00 0.02 0.02) = 0.006% HA ILE 48 - HB3 GLU- 75 15.09 +/- 3.15 0.882% * 0.1243% (0.39 1.0 1.00 0.02 0.02) = 0.002% HA VAL 80 - HB VAL 62 16.19 +/- 5.34 1.188% * 0.0712% (0.22 1.0 1.00 0.02 0.02) = 0.001% HD3 PRO 31 - HB VAL 62 16.06 +/- 4.30 0.917% * 0.0418% (0.13 1.0 1.00 0.02 0.02) = 0.001% HA1 GLY 71 - HB3 GLU- 75 12.80 +/- 1.29 0.689% * 0.0502% (0.16 1.0 1.00 0.02 0.02) = 0.001% HA1 GLY 71 - HB VAL 62 20.39 +/- 3.52 0.290% * 0.0287% (0.09 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 2080 (2.61, 2.61, 32.16 ppm): 1 diagonal assignment: HG2 MET 118 - HG2 MET 118 (0.25) kept Peak 2084 (2.50, 2.49, 32.19 ppm): 2 diagonal assignments: HG3 MET 118 - HG3 MET 118 (0.23) kept HB3 PRO 59 - HB3 PRO 59 (0.12) kept Peak 2089 (2.31, 1.95, 32.25 ppm): 18 chemical-shift based assignments, quality = 0.316, support = 3.62, residual support = 25.9: O T HB3 PRO 116 - HB2 PRO 116 1.75 +/- 0.00 70.617% * 80.6184% (0.31 10.0 10.00 3.66 26.38) = 97.628% kept HG2 PRO 112 - HB2 GLU- 75 8.99 +/- 5.29 11.455% * 11.0859% (0.43 1.0 1.00 2.03 4.95) = 2.178% kept HB2 TYR 83 - HB2 GLU- 75 7.39 +/- 3.12 6.585% * 1.2393% (0.23 1.0 1.00 0.42 0.22) = 0.140% kept T HB3 PRO 116 - HB2 GLU- 75 13.28 +/- 4.24 1.809% * 0.9701% (0.38 1.0 10.00 0.02 0.02) = 0.030% HG2 PRO 112 - HB2 PRO 116 10.10 +/- 3.13 4.330% * 0.0909% (0.35 1.0 1.00 0.02 0.02) = 0.007% T HB3 PRO 86 - HB2 GLU- 75 14.57 +/- 3.62 0.251% * 1.1875% (0.46 1.0 10.00 0.02 0.02) = 0.005% T HB3 PRO 35 - HB2 GLU- 75 17.30 +/- 3.62 0.143% * 1.2110% (0.47 1.0 10.00 0.02 0.02) = 0.003% T HB2 PRO 86 - HB2 GLU- 75 15.29 +/- 3.61 0.188% * 0.7348% (0.29 1.0 10.00 0.02 0.02) = 0.002% T HB3 PRO 35 - HB2 PRO 116 20.49 +/- 5.93 0.106% * 1.0064% (0.39 1.0 10.00 0.02 0.02) = 0.002% T HB3 PRO 86 - HB2 PRO 116 21.47 +/- 5.12 0.080% * 0.9869% (0.38 1.0 10.00 0.02 0.02) = 0.001% HA1 GLY 58 - HB2 GLU- 75 14.97 +/- 5.80 1.041% * 0.0670% (0.26 1.0 1.00 0.02 0.96) = 0.001% T HB2 PRO 86 - HB2 PRO 116 21.81 +/- 5.22 0.080% * 0.6107% (0.24 1.0 10.00 0.02 0.02) = 0.001% HG2 GLU- 64 - HB2 GLU- 75 13.89 +/- 4.64 1.416% * 0.0203% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB2 TYR 83 - HB2 PRO 116 16.31 +/- 4.49 0.529% * 0.0490% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HB2 GLU- 75 13.73 +/- 3.96 0.457% * 0.0270% (0.11 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HB2 PRO 116 19.59 +/- 6.16 0.181% * 0.0557% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HB2 PRO 116 17.60 +/- 6.01 0.331% * 0.0224% (0.09 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HB2 PRO 116 15.76 +/- 5.80 0.402% * 0.0168% (0.07 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 2095 (2.18, 1.84, 32.19 ppm): 42 chemical-shift based assignments, quality = 0.728, support = 3.84, residual support = 52.3: O T HB3 PRO 104 - HB2 PRO 104 1.75 +/- 0.00 56.198% * 61.4587% (0.78 10.0 10.00 3.97 52.46) = 87.097% kept O HG2 PRO 104 - HB2 PRO 104 2.69 +/- 0.22 16.682% * 29.9152% (0.38 10.0 1.00 2.98 52.46) = 12.585% kept T HB3 GLU- 75 - HB2 PRO 59 15.44 +/- 6.32 1.908% * 3.6855% (0.05 1.0 10.00 2.55 0.23) = 0.177% kept T HA1 GLY 58 - HB2 PRO 59 6.09 +/- 0.39 1.400% * 3.6609% (0.05 1.0 10.00 2.01 3.26) = 0.129% kept HG2 GLN 102 - HB2 PRO 104 7.44 +/- 1.53 1.207% * 0.0567% (0.72 1.0 1.00 0.02 0.02) = 0.002% HG2 GLN 16 - HB2 PRO 59 21.21 +/- 7.21 5.415% * 0.0116% (0.15 1.0 1.00 0.02 0.02) = 0.002% T HA1 GLY 58 - HB2 PRO 104 16.67 +/- 4.09 0.231% * 0.1943% (0.25 1.0 10.00 0.02 0.02) = 0.001% HG2 GLU- 64 - HB2 PRO 59 10.50 +/- 3.53 3.671% * 0.0115% (0.15 1.0 1.00 0.02 0.02) = 0.001% HG2 GLN 102 - HB2 PRO 59 13.84 +/- 4.68 3.155% * 0.0107% (0.14 1.0 1.00 0.02 0.02) = 0.001% T HB3 PRO 104 - HB2 PRO 59 17.80 +/- 4.51 0.182% * 0.1158% (0.15 1.0 10.00 0.02 0.02) = 0.001% T HB3 GLU- 75 - HB2 PRO 104 18.05 +/- 4.57 0.106% * 0.1956% (0.25 1.0 10.00 0.02 0.02) = 0.001% T HB3 GLU- 75 - HB3 ARG+ 84 10.51 +/- 3.56 0.622% * 0.0319% (0.04 1.0 10.00 0.02 0.02) = 0.001% HB VAL 99 - HB2 PRO 104 13.43 +/- 3.09 0.265% * 0.0613% (0.78 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 64 - HB2 PRO 59 10.16 +/- 3.14 1.228% * 0.0103% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 82 - HB3 ARG+ 84 7.56 +/- 1.33 1.070% * 0.0095% (0.12 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HB2 PRO 104 16.30 +/- 5.65 0.156% * 0.0611% (0.78 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HB2 PRO 104 15.33 +/- 2.94 0.150% * 0.0603% (0.77 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HB2 PRO 59 15.09 +/- 6.18 0.662% * 0.0114% (0.14 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 64 - HB2 PRO 104 15.99 +/- 5.26 0.137% * 0.0546% (0.69 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 64 - HB3 ARG+ 84 17.59 +/- 5.89 0.783% * 0.0089% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG2 GLN 16 - HB3 ARG+ 84 15.31 +/- 6.08 0.584% * 0.0100% (0.13 1.0 1.00 0.02 0.37) = 0.000% HB2 ASP- 82 - HB2 PRO 59 18.64 +/- 7.17 0.364% * 0.0110% (0.14 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 16 - HB2 PRO 59 21.17 +/- 6.65 1.191% * 0.0032% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB VAL 99 - HB2 PRO 59 13.82 +/- 3.67 0.301% * 0.0116% (0.15 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HB3 ARG+ 84 17.76 +/- 5.91 0.328% * 0.0100% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 82 - HB2 PRO 104 22.45 +/- 6.41 0.055% * 0.0581% (0.74 1.0 1.00 0.02 0.02) = 0.000% T HA1 GLY 58 - HB3 ARG+ 84 18.21 +/- 4.24 0.095% * 0.0317% (0.04 1.0 10.00 0.02 0.02) = 0.000% HG3 GLN 16 - HB3 ARG+ 84 15.40 +/- 6.20 0.656% * 0.0028% (0.04 1.0 1.00 0.02 0.37) = 0.000% HG2 MET 126 - HB2 PRO 104 25.63 +/- 6.54 0.046% * 0.0398% (0.50 1.0 1.00 0.02 0.02) = 0.000% HB VAL 99 - HB3 ARG+ 84 16.44 +/- 4.24 0.175% * 0.0100% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 35 - HB3 ARG+ 84 15.71 +/- 5.07 0.237% * 0.0065% (0.08 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 ARG+ 84 15.52 +/- 4.07 0.157% * 0.0098% (0.12 1.0 1.00 0.02 0.02) = 0.000% HG2 GLN 16 - HB2 PRO 104 26.64 +/- 4.12 0.020% * 0.0613% (0.78 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 104 - HB2 PRO 59 17.06 +/- 4.34 0.186% * 0.0056% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 35 - HB2 PRO 104 27.91 +/- 3.92 0.019% * 0.0400% (0.51 1.0 1.00 0.02 0.02) = 0.000% HG2 MET 126 - HB2 PRO 59 26.15 +/- 7.33 0.086% * 0.0075% (0.10 1.0 1.00 0.02 0.02) = 0.000% HG2 GLN 102 - HB3 ARG+ 84 21.50 +/- 5.04 0.060% * 0.0093% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 104 - HB3 ARG+ 84 23.40 +/- 5.39 0.045% * 0.0100% (0.13 1.0 1.00 0.02 0.02) = 0.000% HG2 MET 126 - HB3 ARG+ 84 23.42 +/- 5.66 0.059% * 0.0065% (0.08 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 16 - HB2 PRO 104 26.20 +/- 4.08 0.022% * 0.0171% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 35 - HB2 PRO 59 21.92 +/- 4.00 0.042% * 0.0075% (0.10 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 104 - HB3 ARG+ 84 23.06 +/- 5.01 0.044% * 0.0049% (0.06 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 2097 (1.89, 1.89, 32.31 ppm): 1 diagonal assignment: HB2 PRO 112 - HB2 PRO 112 (0.59) kept Peak 2098 (1.85, 2.18, 32.17 ppm): 16 chemical-shift based assignments, quality = 0.97, support = 3.96, residual support = 52.4: O HB2 PRO 104 - HB3 PRO 104 1.75 +/- 0.00 72.637% * 97.3700% (0.97 10.0 3.97 52.46) = 99.816% kept HB VAL 94 - HB3 GLU- 75 13.74 +/- 6.60 6.026% * 1.8496% (0.21 1.0 1.80 1.50) = 0.157% kept HG2 PRO 112 - HB3 GLU- 75 8.93 +/- 5.33 6.166% * 0.2612% (0.04 1.0 1.34 4.95) = 0.023% HB2 LYS+ 66 - HB3 GLU- 75 8.67 +/- 3.37 8.342% * 0.0146% (0.15 1.0 0.02 0.23) = 0.002% HB3 LYS+ 60 - HB3 GLU- 75 15.50 +/- 5.41 1.380% * 0.0206% (0.21 1.0 0.02 0.02) = 0.000% HB2 LYS+ 66 - HB3 PRO 104 16.60 +/- 4.99 0.414% * 0.0675% (0.67 1.0 0.02 0.02) = 0.000% HB2 PRO 59 - HB3 GLU- 75 15.44 +/- 6.32 2.399% * 0.0073% (0.07 1.0 0.02 0.23) = 0.000% HB3 LYS+ 72 - HB3 GLU- 75 9.28 +/- 1.54 0.752% * 0.0209% (0.21 1.0 0.02 0.02) = 0.000% HB3 LYS+ 72 - HB3 PRO 104 20.35 +/- 5.58 0.139% * 0.0963% (0.96 1.0 0.02 0.02) = 0.000% HB3 LYS+ 60 - HB3 PRO 104 17.23 +/- 4.94 0.132% * 0.0948% (0.95 1.0 0.02 0.02) = 0.000% HB2 PRO 59 - HB3 PRO 104 17.80 +/- 4.51 0.239% * 0.0335% (0.33 1.0 0.02 0.02) = 0.000% HG3 LYS+ 120 - HB3 GLU- 75 9.73 +/- 2.00 0.930% * 0.0053% (0.05 1.0 0.02 0.02) = 0.000% HB VAL 94 - HB3 PRO 104 24.18 +/- 4.34 0.042% * 0.0948% (0.95 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 PRO 104 15.67 +/- 3.25 0.194% * 0.0179% (0.18 1.0 0.02 0.02) = 0.000% HB2 PRO 104 - HB3 GLU- 75 18.05 +/- 4.57 0.139% * 0.0211% (0.21 1.0 0.02 0.02) = 0.000% HG3 LYS+ 120 - HB3 PRO 104 21.74 +/- 4.68 0.069% * 0.0245% (0.24 1.0 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 2101 (0.92, 2.27, 32.00 ppm): 45 chemical-shift based assignments, quality = 0.789, support = 2.41, residual support = 30.6: O QG2 VAL 80 - HB VAL 80 2.12 +/- 0.02 25.424% * 80.3353% (0.92 10.0 2.17 30.83) = 82.197% kept O QG1 VAL 80 - HB VAL 80 2.11 +/- 0.02 25.697% * 16.4737% (0.19 10.0 3.54 30.83) = 17.036% kept QG2 VAL 87 - HB2 PRO 86 4.34 +/- 1.21 8.348% * 2.1746% (0.16 1.0 3.07 5.43) = 0.731% kept QG1 VAL 47 - HB VAL 80 12.51 +/- 5.26 3.369% * 0.0471% (0.54 1.0 0.02 0.02) = 0.006% QG2 VAL 80 - HB2 PRO 86 10.19 +/- 3.51 5.163% * 0.0281% (0.32 1.0 0.02 0.02) = 0.006% HB2 ARG+ 84 - HB VAL 80 7.52 +/- 2.37 2.848% * 0.0505% (0.58 1.0 0.02 0.02) = 0.006% HG3 LYS+ 117 - HB VAL 80 17.48 +/- 6.04 1.699% * 0.0604% (0.69 1.0 0.02 0.02) = 0.004% QD1 LEU 67 - HB VAL 80 9.32 +/- 2.20 0.963% * 0.0539% (0.62 1.0 0.02 0.02) = 0.002% QG2 VAL 40 - HB VAL 80 11.35 +/- 4.79 1.090% * 0.0405% (0.46 1.0 0.02 0.02) = 0.002% QG2 VAL 62 - HB3 PRO 112 10.66 +/- 5.77 7.986% * 0.0046% (0.05 1.0 0.02 1.78) = 0.001% QG1 VAL 80 - HB2 PRO 86 10.19 +/- 4.14 5.345% * 0.0058% (0.07 1.0 0.02 0.02) = 0.001% QG2 VAL 87 - HB VAL 80 11.72 +/- 3.47 0.637% * 0.0405% (0.46 1.0 0.02 0.02) = 0.001% QD1 LEU 17 - HB VAL 80 11.68 +/- 4.92 0.517% * 0.0438% (0.50 1.0 0.02 0.02) = 0.001% HG12 ILE 68 - HB VAL 80 13.34 +/- 3.01 0.176% * 0.0695% (0.80 1.0 0.02 0.02) = 0.000% QD1 LEU 67 - HB3 PRO 112 8.74 +/- 2.84 0.805% * 0.0149% (0.17 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB3 PRO 112 8.95 +/- 1.72 0.528% * 0.0207% (0.24 1.0 0.02 0.02) = 0.000% QG2 VAL 40 - HB2 PRO 86 13.87 +/- 4.79 0.745% * 0.0141% (0.16 1.0 0.02 0.02) = 0.000% HG12 ILE 68 - HB3 PRO 112 12.85 +/- 4.37 0.434% * 0.0193% (0.22 1.0 0.02 0.02) = 0.000% QG2 VAL 73 - HB3 PRO 112 9.95 +/- 4.93 2.608% * 0.0031% (0.04 1.0 0.02 0.63) = 0.000% HB2 ARG+ 84 - HB2 PRO 86 8.27 +/- 0.94 0.462% * 0.0176% (0.20 1.0 0.02 0.02) = 0.000% QG2 VAL 62 - HB VAL 80 13.05 +/- 4.69 0.443% * 0.0165% (0.19 1.0 0.02 0.02) = 0.000% QG1 VAL 47 - HB3 PRO 112 12.55 +/- 4.60 0.545% * 0.0131% (0.15 1.0 0.02 0.02) = 0.000% QD1 LEU 17 - HB3 PRO 112 13.87 +/- 5.44 0.514% * 0.0121% (0.14 1.0 0.02 0.02) = 0.000% QG2 VAL 73 - HB VAL 80 10.86 +/- 2.50 0.513% * 0.0113% (0.13 1.0 0.02 0.02) = 0.000% QG2 VAL 105 - HB3 PRO 112 13.16 +/- 3.91 0.362% * 0.0131% (0.15 1.0 0.02 0.02) = 0.000% QD1 LEU 17 - HB2 PRO 86 12.50 +/- 4.41 0.276% * 0.0153% (0.17 1.0 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB3 PRO 112 12.09 +/- 2.42 0.239% * 0.0168% (0.19 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - HB3 PRO 112 14.02 +/- 4.07 0.321% * 0.0112% (0.13 1.0 0.02 0.02) = 0.000% QG2 VAL 80 - HB3 PRO 112 13.60 +/- 2.91 0.145% * 0.0223% (0.25 1.0 0.02 0.02) = 0.000% QG2 VAL 105 - HB VAL 80 18.61 +/- 5.28 0.067% * 0.0471% (0.54 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - HB VAL 80 19.35 +/- 5.19 0.064% * 0.0405% (0.46 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB VAL 80 20.88 +/- 4.02 0.034% * 0.0747% (0.85 1.0 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB2 PRO 86 21.39 +/- 6.77 0.115% * 0.0211% (0.24 1.0 0.02 0.02) = 0.000% QD1 LEU 67 - HB2 PRO 86 14.13 +/- 2.47 0.117% * 0.0188% (0.22 1.0 0.02 0.02) = 0.000% QG2 VAL 87 - HB3 PRO 112 17.17 +/- 4.61 0.187% * 0.0112% (0.13 1.0 0.02 0.02) = 0.000% QG1 VAL 47 - HB2 PRO 86 16.51 +/- 4.36 0.125% * 0.0165% (0.19 1.0 0.02 0.02) = 0.000% HB2 ARG+ 84 - HB3 PRO 112 15.96 +/- 4.37 0.137% * 0.0140% (0.16 1.0 0.02 0.02) = 0.000% QG2 VAL 40 - HB3 PRO 112 14.63 +/- 3.82 0.147% * 0.0112% (0.13 1.0 0.02 0.02) = 0.000% HG12 ILE 68 - HB2 PRO 86 18.94 +/- 3.71 0.060% * 0.0243% (0.28 1.0 0.02 0.02) = 0.000% QG2 VAL 62 - HB2 PRO 86 17.87 +/- 4.96 0.193% * 0.0058% (0.07 1.0 0.02 0.02) = 0.000% QG1 VAL 80 - HB3 PRO 112 13.45 +/- 3.66 0.205% * 0.0046% (0.05 1.0 0.02 0.02) = 0.000% QG2 VAL 73 - HB2 PRO 86 14.83 +/- 3.85 0.238% * 0.0039% (0.04 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB2 PRO 86 24.49 +/- 5.34 0.035% * 0.0261% (0.30 1.0 0.02 0.02) = 0.000% QG2 VAL 105 - HB2 PRO 86 22.59 +/- 5.46 0.042% * 0.0165% (0.19 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - HB2 PRO 86 23.53 +/- 5.20 0.031% * 0.0141% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 2102 (8.59, 1.96, 31.75 ppm): 8 chemical-shift based assignments, quality = 0.651, support = 3.3, residual support = 29.6: O HN VAL 73 - HB VAL 73 2.87 +/- 0.57 77.424% * 99.3970% (0.65 10.0 3.30 29.65) = 99.975% kept HN VAL 80 - HB VAL 73 12.63 +/- 2.74 4.143% * 0.1209% (0.79 1.0 0.02 0.02) = 0.007% HN LYS+ 20 - HB VAL 73 15.97 +/- 5.03 2.867% * 0.1255% (0.82 1.0 0.02 0.02) = 0.005% HN THR 39 - HB VAL 73 15.35 +/- 4.48 2.389% * 0.1255% (0.82 1.0 0.02 0.02) = 0.004% HN VAL 80 - HB2 GLU- 75 9.71 +/- 2.15 4.800% * 0.0593% (0.39 1.0 0.02 0.02) = 0.004% HN VAL 73 - HB2 GLU- 75 8.70 +/- 1.35 4.818% * 0.0487% (0.32 1.0 0.02 0.02) = 0.003% HN THR 39 - HB2 GLU- 75 13.58 +/- 4.00 2.277% * 0.0616% (0.40 1.0 0.02 0.02) = 0.002% HN LYS+ 20 - HB2 GLU- 75 13.15 +/- 2.73 1.283% * 0.0616% (0.40 1.0 0.02 0.02) = 0.001% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 2103 (7.42, 2.35, 31.82 ppm): 2 chemical-shift based assignments, quality = 0.0371, support = 0.02, residual support = 0.0768: HN THR 61 - HB3 PRO 86 21.73 +/- 6.12 44.394% * 78.7327% (0.05 0.02 0.02) = 74.719% kept HN GLU- 64 - HB3 PRO 86 20.05 +/- 6.79 55.606% * 21.2673% (0.01 0.02 0.24) = 25.281% kept Distance limit 4.81 A violated in 19 structures by 13.34 A, eliminated. Peak unassigned. Peak 2104 (4.29, 2.24, 32.00 ppm): 28 chemical-shift based assignments, quality = 0.136, support = 0.648, residual support = 7.75: HA VAL 122 - HB3 PRO 112 7.54 +/- 5.06 11.589% * 15.0797% (0.04 1.12 20.73) = 29.228% kept HB3 CYS 121 - HB3 PRO 112 8.35 +/- 4.96 8.782% * 17.5138% (0.05 0.91 5.26) = 25.725% kept HA CYS 121 - HB VAL 80 12.04 +/- 3.09 4.017% * 35.0445% (0.35 0.28 0.02) = 23.547% kept HA CYS 121 - HB3 PRO 112 7.36 +/- 5.03 12.021% * 2.9748% (0.06 0.14 5.26) = 5.981% kept HA VAL 122 - HB VAL 80 12.68 +/- 4.05 4.286% * 6.9649% (0.22 0.09 0.02) = 4.993% kept HA VAL 65 - HB3 PRO 112 11.47 +/- 5.15 7.206% * 1.6879% (0.02 0.25 0.88) = 2.034% kept HA SER 85 - HB VAL 80 8.75 +/- 3.47 9.288% * 0.9568% (0.14 0.02 0.02) = 1.486% kept HA ALA 93 - HB VAL 80 15.89 +/- 6.53 6.208% * 1.0480% (0.15 0.02 0.02) = 1.088% kept HA ARG+ 84 - HB VAL 80 7.46 +/- 2.01 6.673% * 0.9568% (0.14 0.02 0.02) = 1.068% kept HA LEU 90 - HB3 PRO 112 17.88 +/- 7.29 4.411% * 1.4160% (0.04 0.09 0.02) = 1.045% kept HB3 CYS 121 - HB VAL 80 13.16 +/- 2.61 1.789% * 2.2113% (0.31 0.02 0.02) = 0.662% kept HA ILE 29 - HB VAL 80 14.82 +/- 4.58 2.147% * 1.5462% (0.22 0.02 0.02) = 0.555% kept HA THR 106 - HB VAL 80 21.89 +/- 6.01 0.987% * 2.4115% (0.34 0.02 0.02) = 0.398% kept HA LEU 90 - HB VAL 80 14.88 +/- 4.93 1.257% * 1.7511% (0.25 0.02 0.02) = 0.368% kept HA VAL 65 - HB VAL 80 13.49 +/- 4.48 2.531% * 0.7868% (0.11 0.02 0.02) = 0.333% kept HA VAL 94 - HB VAL 80 15.45 +/- 5.38 1.830% * 1.0480% (0.15 0.02 0.02) = 0.321% kept HA ASP- 36 - HB VAL 80 16.80 +/- 5.38 0.731% * 2.5267% (0.36 0.02 0.02) = 0.309% kept HD3 PRO 59 - HB VAL 80 15.79 +/- 6.51 1.525% * 0.9568% (0.14 0.02 0.02) = 0.244% kept HA THR 106 - HB3 PRO 112 14.85 +/- 3.05 2.409% * 0.4201% (0.06 0.02 0.02) = 0.169% kept HA PRO 52 - HB VAL 80 17.90 +/- 6.14 0.843% * 0.9568% (0.14 0.02 0.02) = 0.135% kept HD3 PRO 59 - HB3 PRO 112 15.69 +/- 5.87 2.206% * 0.1667% (0.02 0.02 0.02) = 0.061% HA ILE 29 - HB3 PRO 112 15.45 +/- 4.99 1.258% * 0.2694% (0.04 0.02 0.02) = 0.057% HA ALA 93 - HB3 PRO 112 18.33 +/- 6.91 1.337% * 0.1826% (0.03 0.02 0.02) = 0.041% HA ARG+ 84 - HB3 PRO 112 15.06 +/- 3.91 1.332% * 0.1667% (0.02 0.02 0.02) = 0.037% HA PRO 52 - HB3 PRO 112 18.27 +/- 6.48 1.326% * 0.1667% (0.02 0.02 0.02) = 0.037% HA ASP- 36 - HB3 PRO 112 20.40 +/- 4.50 0.446% * 0.4402% (0.06 0.02 0.02) = 0.033% HA VAL 94 - HB3 PRO 112 17.47 +/- 6.03 0.761% * 0.1826% (0.03 0.02 0.02) = 0.023% HA SER 85 - HB3 PRO 112 16.75 +/- 3.99 0.805% * 0.1667% (0.02 0.02 0.02) = 0.022% Distance limit 3.91 A violated in 2 structures by 0.45 A, kept. Peak 2105 (4.27, 2.36, 31.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2107 (3.15, 2.91, 31.92 ppm): 8 chemical-shift based assignments, quality = 0.616, support = 3.0, residual support = 27.4: O T HB3 HIS+ 98 - HB2 HIS+ 98 1.75 +/- 0.00 97.327% * 99.6616% (0.62 10.0 10.00 3.00 27.38) = 99.999% kept HD2 ARG+ 53 - HB2 HIS+ 98 16.50 +/- 5.09 0.499% * 0.1089% (0.67 1.0 1.00 0.02 0.02) = 0.001% HD3 ARG+ 84 - HB2 HIS+ 98 16.83 +/- 5.83 0.861% * 0.0309% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HB2 HIS+ 98 13.49 +/- 3.53 0.589% * 0.0256% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 34 - HB2 HIS+ 98 14.30 +/- 1.96 0.226% * 0.0629% (0.39 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 108 - HB2 HIS+ 98 18.66 +/- 6.18 0.249% * 0.0379% (0.23 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 117 - HB2 HIS+ 98 22.31 +/- 5.91 0.128% * 0.0379% (0.23 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 72 - HB2 HIS+ 98 21.69 +/- 5.39 0.121% * 0.0343% (0.21 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 2108 (2.92, 3.15, 31.92 ppm): 6 chemical-shift based assignments, quality = 0.618, support = 3.0, residual support = 27.4: O T HB2 HIS+ 98 - HB3 HIS+ 98 1.75 +/- 0.00 98.273% * 98.9888% (0.62 10.0 10.00 3.00 27.38) = 99.995% kept T HA1 GLY 58 - HB3 HIS+ 98 14.05 +/- 3.53 0.529% * 0.6686% (0.42 1.0 10.00 0.02 0.02) = 0.004% HE3 LYS+ 60 - HB3 HIS+ 98 17.03 +/- 4.41 0.344% * 0.0890% (0.56 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 81 - HB3 HIS+ 98 20.54 +/- 6.27 0.332% * 0.0821% (0.51 1.0 1.00 0.02 0.02) = 0.000% HB2 CYS 121 - HB3 HIS+ 98 17.80 +/- 4.58 0.227% * 0.0970% (0.61 1.0 1.00 0.02 0.02) = 0.000% HB3 ASN 57 - HB3 HIS+ 98 16.82 +/- 4.31 0.295% * 0.0745% (0.47 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 2111 (2.38, 2.23, 72.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2112 (2.23, 1.61, 31.95 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2113 (1.91, 1.62, 31.82 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2114 (1.62, 2.23, 31.94 ppm): 9 chemical-shift based assignments, quality = 0.11, support = 0.02, residual support = 0.174: HG3 LYS+ 78 - HB VAL 80 7.91 +/- 1.02 25.747% * 14.7004% (0.13 0.02 0.02) = 31.120% kept HG LEU 43 - HB VAL 80 12.45 +/- 5.76 19.671% * 12.7799% (0.11 0.02 0.76) = 20.669% kept HG12 ILE 101 - HB VAL 80 16.46 +/- 6.51 13.047% * 12.3061% (0.11 0.02 0.02) = 13.201% kept HB VAL 122 - HB VAL 80 12.45 +/- 3.71 12.242% * 12.7799% (0.11 0.02 0.02) = 12.864% kept HB ILE 68 - HB VAL 80 13.38 +/- 2.87 8.567% * 12.7799% (0.11 0.02 0.02) = 9.002% kept HD3 LYS+ 32 - HB VAL 80 14.65 +/- 5.08 10.055% * 8.3412% (0.07 0.02 0.02) = 6.896% kept HG LEU 23 - HB VAL 80 16.55 +/- 5.44 3.596% * 11.2594% (0.10 0.02 0.02) = 3.329% kept HG2 LYS+ 110 - HB VAL 80 20.78 +/- 4.38 1.849% * 12.7799% (0.11 0.02 0.02) = 1.943% kept HB3 LYS+ 32 - HB VAL 80 15.21 +/- 5.20 5.226% * 2.2732% (0.02 0.02 0.02) = 0.977% kept Distance limit 3.34 A violated in 15 structures by 2.55 A, eliminated. Peak unassigned. Peak 2115 (1.62, 1.61, 31.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2116 (1.46, 2.02, 31.93 ppm): 7 chemical-shift based assignments, quality = 0.281, support = 1.65, residual support = 4.47: HB3 LEU 67 - HB3 GLU- 75 7.30 +/- 2.84 27.982% * 54.8578% (0.30 2.00 5.61) = 73.372% kept HG2 PRO 59 - HB3 GLU- 75 15.08 +/- 6.61 10.641% * 24.1573% (0.27 0.96 0.23) = 12.287% kept HG3 LYS+ 60 - HB3 GLU- 75 15.12 +/- 5.94 13.102% * 12.2544% (0.27 0.49 0.02) = 7.674% kept HG LEU 90 - HB3 GLU- 75 13.43 +/- 7.63 22.506% * 3.6412% (0.09 0.45 8.33) = 3.917% kept QB ALA 70 - HB3 GLU- 75 10.96 +/- 1.11 12.351% * 4.2597% (0.13 0.36 0.02) = 2.515% kept HG13 ILE 48 - HB3 GLU- 75 13.97 +/- 2.83 4.569% * 0.5693% (0.31 0.02 0.02) = 0.124% kept HB3 LYS+ 44 - HB3 GLU- 75 13.79 +/- 4.21 8.848% * 0.2604% (0.14 0.02 0.02) = 0.110% kept Distance limit 4.69 A violated in 6 structures by 1.31 A, kept. Peak 2117 (0.94, 1.97, 31.80 ppm): 22 chemical-shift based assignments, quality = 0.779, support = 2.46, residual support = 29.4: O QG2 VAL 73 - HB VAL 73 2.12 +/- 0.01 53.695% * 91.5433% (0.78 10.0 2.48 29.65) = 98.278% kept HG12 ILE 68 - HB VAL 73 5.23 +/- 2.35 11.853% * 6.2771% (0.74 1.0 1.44 14.22) = 1.488% kept QG2 VAL 73 - HB2 GLU- 75 6.63 +/- 1.85 10.517% * 0.9870% (0.32 1.0 0.52 0.02) = 0.208% kept QG2 VAL 80 - HB VAL 73 11.22 +/- 2.70 5.022% * 0.0647% (0.55 1.0 0.02 0.02) = 0.006% QD1 LEU 17 - HB VAL 73 13.00 +/- 6.05 2.097% * 0.1121% (0.96 1.0 0.02 0.17) = 0.005% QG2 ILE 29 - HB2 GLU- 75 10.53 +/- 4.03 4.253% * 0.0359% (0.31 1.0 0.02 0.02) = 0.003% QD1 LEU 17 - HB2 GLU- 75 10.39 +/- 4.68 2.571% * 0.0460% (0.39 1.0 0.02 0.02) = 0.002% HB2 ARG+ 84 - HB2 GLU- 75 10.49 +/- 3.60 1.992% * 0.0444% (0.38 1.0 0.02 0.02) = 0.002% HB2 ARG+ 84 - HB VAL 73 12.68 +/- 3.54 0.622% * 0.1081% (0.92 1.0 0.02 0.02) = 0.001% QG2 VAL 62 - HB VAL 73 13.35 +/- 3.38 0.411% * 0.1025% (0.87 1.0 0.02 0.02) = 0.001% QG2 VAL 80 - HB2 GLU- 75 9.27 +/- 1.94 1.373% * 0.0266% (0.23 1.0 0.02 0.02) = 0.001% HG12 ILE 68 - HB2 GLU- 75 9.46 +/- 2.27 1.002% * 0.0359% (0.31 1.0 0.02 0.65) = 0.001% QG2 ILE 29 - HB VAL 73 12.89 +/- 3.34 0.400% * 0.0874% (0.74 1.0 0.02 0.02) = 0.001% HG3 LYS+ 110 - HB VAL 73 16.26 +/- 6.32 0.407% * 0.0785% (0.67 1.0 0.02 0.02) = 0.001% QG2 VAL 105 - HB VAL 73 16.13 +/- 5.25 0.276% * 0.1103% (0.94 1.0 0.02 0.02) = 0.001% QG1 VAL 105 - HB VAL 73 16.85 +/- 5.31 0.233% * 0.1133% (0.97 1.0 0.02 0.02) = 0.001% QG2 VAL 105 - HB2 GLU- 75 15.22 +/- 4.90 0.518% * 0.0453% (0.39 1.0 0.02 0.02) = 0.000% QG2 VAL 99 - HB2 GLU- 75 11.06 +/- 2.70 1.119% * 0.0176% (0.15 1.0 0.02 0.02) = 0.000% QG2 VAL 62 - HB2 GLU- 75 12.10 +/- 2.65 0.451% * 0.0421% (0.36 1.0 0.02 0.02) = 0.000% QG2 VAL 99 - HB VAL 73 13.14 +/- 3.47 0.418% * 0.0429% (0.37 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - HB2 GLU- 75 15.91 +/- 4.88 0.365% * 0.0466% (0.40 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB2 GLU- 75 15.37 +/- 4.93 0.405% * 0.0323% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 2119 (7.34, 1.87, 31.57 ppm): 7 chemical-shift based assignments, quality = 0.0708, support = 0.955, residual support = 2.07: QE PHE 34 - HB3 GLN 16 8.83 +/- 2.17 20.167% * 38.0934% (0.09 1.09 2.31) = 39.953% kept QD PHE 34 - HB3 GLN 16 7.91 +/- 2.25 32.791% * 14.2525% (0.05 0.77 2.31) = 24.305% kept HZ PHE 34 - HB3 GLN 16 10.73 +/- 2.53 13.195% * 34.3782% (0.09 0.98 2.31) = 23.592% kept HN ARG+ 84 - HB3 GLN 16 14.29 +/- 5.96 18.781% * 12.0956% (0.04 0.85 0.37) = 11.814% kept HZ2 TRP 51 - HB3 GLN 16 19.79 +/- 4.36 5.148% * 0.6998% (0.09 0.02 0.02) = 0.187% kept HN VAL 47 - HB3 GLN 16 15.25 +/- 3.67 8.324% * 0.3117% (0.04 0.02 0.02) = 0.135% kept HE22 GLN 102 - HB3 GLN 16 22.62 +/- 2.80 1.594% * 0.1688% (0.02 0.02 0.02) = 0.014% Distance limit 4.76 A violated in 10 structures by 1.80 A, kept. Not enough quality. Peak unassigned. Peak 2120 (7.33, 1.77, 31.52 ppm): 6 chemical-shift based assignments, quality = 0.214, support = 2.8, residual support = 4.64: QD PHE 34 - HB3 GLU- 18 5.83 +/- 1.48 39.869% * 33.0863% (0.18 3.56 4.88) = 51.386% kept QE PHE 34 - HB3 GLU- 18 6.85 +/- 1.44 25.366% * 29.1453% (0.26 2.16 4.88) = 28.800% kept HZ PHE 34 - HB3 GLU- 18 8.65 +/- 1.54 12.920% * 25.8005% (0.26 1.91 4.88) = 12.986% kept HN ARG+ 84 - HB3 GLU- 18 13.70 +/- 5.74 15.086% * 11.5342% (0.15 1.51 1.49) = 6.778% kept HN VAL 47 - HB3 GLU- 18 12.79 +/- 2.66 4.921% * 0.1640% (0.16 0.02 0.02) = 0.031% HZ2 TRP 51 - HB3 GLU- 18 17.70 +/- 1.74 1.838% * 0.2698% (0.26 0.02 0.02) = 0.019% Distance limit 4.57 A violated in 8 structures by 0.97 A, kept. Peak 2121 (4.79, 1.76, 31.40 ppm): 3 chemical-shift based assignments, quality = 0.246, support = 2.15, residual support = 5.55: HA ASN 15 - HB3 GLU- 18 6.51 +/- 2.66 54.642% * 53.5839% (0.32 1.53 2.22) = 59.444% kept HB THR 39 - HB3 GLU- 18 10.57 +/- 5.99 43.704% * 45.6791% (0.14 3.07 10.43) = 40.531% kept HA LEU 23 - HB3 GLU- 18 16.76 +/- 1.03 1.654% * 0.7370% (0.34 0.02 0.02) = 0.025% Distance limit 4.74 A violated in 0 structures by 0.17 A, kept. Peak 2124 (4.29, 1.77, 31.45 ppm): 16 chemical-shift based assignments, quality = 0.285, support = 2.52, residual support = 20.7: HA VAL 94 - HB3 GLU- 18 5.04 +/- 2.60 27.113% * 42.4973% (0.30 3.15 29.50) = 69.675% kept HA ARG+ 84 - HB3 GLU- 18 13.27 +/- 5.82 8.520% * 15.2973% (0.28 1.20 1.49) = 7.881% kept HA ALA 93 - HB3 GLU- 18 6.53 +/- 3.04 17.046% * 7.0752% (0.09 1.82 0.14) = 7.293% kept HA LEU 90 - HB3 GLU- 18 10.16 +/- 3.62 7.202% * 11.9699% (0.40 0.66 0.02) = 5.213% kept HA SER 85 - HB3 GLU- 18 13.03 +/- 5.48 7.946% * 10.6930% (0.28 0.84 0.86) = 5.138% kept HA ASP- 36 - HB3 GLU- 18 9.52 +/- 2.11 8.320% * 8.0278% (0.36 0.49 0.02) = 4.039% kept HA ILE 29 - HB3 GLU- 18 12.24 +/- 1.47 3.159% * 1.9948% (0.15 0.30 0.02) = 0.381% kept HB3 CYS 121 - HB3 GLU- 18 16.22 +/- 5.67 7.385% * 0.3919% (0.43 0.02 0.02) = 0.175% kept HA CYS 121 - HB3 GLU- 18 15.95 +/- 5.44 3.274% * 0.3850% (0.42 0.02 0.02) = 0.076% HA VAL 122 - HB3 GLU- 18 17.96 +/- 5.55 1.963% * 0.3407% (0.37 0.02 0.02) = 0.040% HA VAL 65 - HB3 GLU- 18 17.58 +/- 3.75 1.872% * 0.2224% (0.24 0.02 0.02) = 0.025% HA GLU- 75 - HB3 GLU- 18 14.57 +/- 4.84 2.664% * 0.0979% (0.11 0.02 0.02) = 0.016% HA THR 106 - HB3 GLU- 18 23.60 +/- 4.92 0.661% * 0.3893% (0.43 0.02 0.02) = 0.016% HD3 PRO 59 - HB3 GLU- 18 18.64 +/- 3.48 0.918% * 0.2541% (0.28 0.02 0.02) = 0.014% HA PRO 52 - HB3 GLU- 18 20.48 +/- 3.56 0.774% * 0.2541% (0.28 0.02 0.02) = 0.012% HA GLU- 64 - HB3 GLU- 18 18.36 +/- 3.30 1.184% * 0.1092% (0.12 0.02 0.02) = 0.008% Distance limit 4.47 A violated in 1 structures by 0.37 A, kept. Peak 2125 (4.27, 2.01, 31.57 ppm): 63 chemical-shift based assignments, quality = 0.254, support = 3.23, residual support = 15.7: O HA GLU- 75 - HB3 GLU- 75 2.73 +/- 0.24 20.168% * 61.8474% (0.26 10.0 3.26 15.64) = 88.030% kept HA VAL 94 - HB2 GLU- 18 5.07 +/- 2.50 10.790% * 7.8561% (0.15 1.0 4.49 29.50) = 5.983% kept HA VAL 94 - HB3 GLU- 75 13.62 +/- 6.28 3.919% * 6.4979% (0.28 1.0 1.99 1.50) = 1.797% kept HA LEU 90 - HB3 GLU- 75 13.05 +/- 7.19 2.686% * 5.4296% (0.21 1.0 2.17 8.33) = 1.029% kept HA ASN 76 - HB3 GLU- 75 5.28 +/- 0.61 3.840% * 2.6249% (0.17 1.0 1.34 0.02) = 0.711% kept HD3 PRO 59 - HB3 GLU- 75 14.55 +/- 6.05 1.537% * 4.6424% (0.28 1.0 1.40 0.23) = 0.504% kept HB3 CYS 121 - HB3 GLU- 75 7.21 +/- 2.09 2.363% * 1.7872% (0.16 1.0 0.99 2.16) = 0.298% kept HA CYS 121 - HB3 GLU- 75 6.20 +/- 1.99 4.568% * 0.8370% (0.11 1.0 0.65 2.16) = 0.270% kept HA GLU- 56 - HB3 GLU- 75 17.99 +/- 6.87 2.937% * 1.2673% (0.19 1.0 0.57 0.02) = 0.263% kept HA CYS 121 - HB VAL 73 7.07 +/- 2.22 6.105% * 0.5675% (0.05 1.0 1.02 0.32) = 0.245% kept HA VAL 122 - HB3 GLU- 75 7.75 +/- 1.99 2.365% * 1.2213% (0.24 1.0 0.44 2.08) = 0.204% kept HB3 CYS 121 - HB VAL 73 7.23 +/- 2.74 4.557% * 0.5253% (0.07 1.0 0.67 0.32) = 0.169% kept HA PRO 59 - HB3 GLU- 75 15.81 +/- 5.93 1.343% * 1.3275% (0.08 1.0 1.38 0.23) = 0.126% kept HA ARG+ 84 - HB3 GLU- 75 9.32 +/- 3.20 1.855% * 0.7852% (0.28 1.0 0.24 0.02) = 0.103% kept HA VAL 94 - HB VAL 73 16.65 +/- 8.34 1.797% * 0.8056% (0.12 1.0 0.58 0.68) = 0.102% kept HA LEU 90 - HB2 GLU- 18 10.59 +/- 3.52 1.953% * 0.7209% (0.11 1.0 0.54 0.02) = 0.099% HA GLU- 64 - HB3 GLU- 75 13.07 +/- 4.46 5.546% * 0.0637% (0.27 1.0 0.02 0.02) = 0.025% HA VAL 65 - HB3 GLU- 75 10.70 +/- 3.72 1.174% * 0.0684% (0.29 1.0 0.02 0.02) = 0.006% HA SER 85 - HB3 GLU- 75 11.33 +/- 2.99 0.659% * 0.0666% (0.28 1.0 0.02 0.02) = 0.003% HA ARG+ 84 - HB2 GLU- 18 13.46 +/- 5.51 1.157% * 0.0357% (0.15 1.0 0.02 1.49) = 0.003% HA GLU- 75 - HB VAL 73 7.00 +/- 1.23 1.539% * 0.0265% (0.11 1.0 0.02 0.02) = 0.003% HA VAL 65 - HB VAL 73 11.00 +/- 3.80 1.254% * 0.0293% (0.13 1.0 0.02 0.02) = 0.003% HA ARG+ 84 - HB VAL 73 11.72 +/- 3.17 1.044% * 0.0286% (0.12 1.0 0.02 0.02) = 0.002% HA LEU 90 - HB VAL 73 15.78 +/- 8.56 1.351% * 0.0215% (0.09 1.0 0.02 0.02) = 0.002% HA ASN 119 - HB3 GLU- 75 10.59 +/- 2.65 0.666% * 0.0418% (0.18 1.0 0.02 0.02) = 0.002% HA VAL 122 - HB VAL 73 8.92 +/- 2.45 1.112% * 0.0237% (0.10 1.0 0.02 0.51) = 0.002% HA SER 85 - HB2 GLU- 18 13.25 +/- 5.15 0.650% * 0.0357% (0.15 1.0 0.02 0.86) = 0.002% HA SER 85 - HB VAL 73 13.85 +/- 3.89 0.759% * 0.0286% (0.12 1.0 0.02 0.02) = 0.002% HA GLU- 64 - HB VAL 73 13.62 +/- 4.39 0.696% * 0.0273% (0.12 1.0 0.02 0.02) = 0.001% HA PRO 52 - HB3 GLU- 75 18.10 +/- 5.65 0.219% * 0.0666% (0.28 1.0 0.02 0.02) = 0.001% HA ASN 76 - HB VAL 73 8.77 +/- 1.51 0.858% * 0.0168% (0.07 1.0 0.02 0.02) = 0.001% HA ASN 119 - HB VAL 73 10.77 +/- 2.95 0.797% * 0.0179% (0.08 1.0 0.02 0.02) = 0.001% HB3 CYS 121 - HB2 GLU- 18 16.41 +/- 5.18 0.666% * 0.0195% (0.08 1.0 0.02 0.02) = 0.001% HA ALA 11 - HB2 GLU- 18 12.05 +/- 3.57 0.653% * 0.0180% (0.08 1.0 0.02 0.02) = 0.001% HD3 PRO 59 - HB VAL 73 15.72 +/- 6.50 0.399% * 0.0286% (0.12 1.0 0.02 0.02) = 0.001% HA GLU- 75 - HB2 GLU- 18 14.60 +/- 4.52 0.318% * 0.0332% (0.14 1.0 0.02 0.02) = 0.001% HA ASN 119 - HB2 GLU- 18 16.84 +/- 7.30 0.373% * 0.0224% (0.10 1.0 0.02 0.02) = 0.001% HA ASP- 36 - HB2 GLU- 18 9.38 +/- 2.20 1.022% * 0.0073% (0.03 1.0 0.02 0.02) = 0.001% HA GLU- 56 - HB VAL 73 19.37 +/- 6.69 0.370% * 0.0191% (0.08 1.0 0.02 0.02) = 0.000% HA VAL 122 - HB2 GLU- 18 18.11 +/- 4.93 0.211% * 0.0296% (0.13 1.0 0.02 0.02) = 0.000% HA ASN 76 - HB2 GLU- 18 15.68 +/- 4.07 0.269% * 0.0209% (0.09 1.0 0.02 0.02) = 0.000% HA CYS 121 - HB2 GLU- 18 16.09 +/- 4.93 0.346% * 0.0139% (0.06 1.0 0.02 0.02) = 0.000% HA GLU- 107 - HB3 GLU- 75 17.53 +/- 4.56 0.113% * 0.0418% (0.18 1.0 0.02 0.02) = 0.000% HA PRO 52 - HB VAL 73 19.48 +/- 5.59 0.131% * 0.0286% (0.12 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HB3 GLU- 75 16.10 +/- 3.38 0.262% * 0.0138% (0.06 1.0 0.02 0.02) = 0.000% HA ALA 11 - HB3 GLU- 75 19.86 +/- 5.24 0.108% * 0.0336% (0.14 1.0 0.02 0.02) = 0.000% HA VAL 65 - HB2 GLU- 18 17.47 +/- 3.90 0.097% * 0.0367% (0.16 1.0 0.02 0.02) = 0.000% HA GLU- 107 - HB2 GLU- 18 23.26 +/- 5.74 0.159% * 0.0224% (0.10 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HB2 GLU- 18 18.26 +/- 3.59 0.094% * 0.0357% (0.15 1.0 0.02 0.02) = 0.000% HA THR 106 - HB3 GLU- 75 17.64 +/- 4.23 0.112% * 0.0284% (0.12 1.0 0.02 0.02) = 0.000% HA GLU- 107 - HB VAL 73 18.62 +/- 5.97 0.170% * 0.0179% (0.08 1.0 0.02 0.02) = 0.000% HA ALA 11 - HB VAL 73 21.34 +/- 7.18 0.207% * 0.0144% (0.06 1.0 0.02 0.02) = 0.000% HA THR 106 - HB VAL 73 19.00 +/- 5.72 0.238% * 0.0122% (0.05 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HB2 GLU- 18 18.20 +/- 3.50 0.081% * 0.0341% (0.15 1.0 0.02 0.02) = 0.000% HA PRO 52 - HB2 GLU- 18 20.11 +/- 3.28 0.073% * 0.0357% (0.15 1.0 0.02 0.02) = 0.000% HA ASP- 36 - HB3 GLU- 75 16.94 +/- 3.66 0.187% * 0.0136% (0.06 1.0 0.02 0.02) = 0.000% HA PRO 59 - HB VAL 73 16.78 +/- 6.24 0.261% * 0.0082% (0.04 1.0 0.02 0.02) = 0.000% HA THR 106 - HB2 GLU- 18 23.24 +/- 5.23 0.136% * 0.0152% (0.07 1.0 0.02 0.02) = 0.000% HA ASP- 36 - HB VAL 73 18.87 +/- 5.42 0.273% * 0.0059% (0.03 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HB2 GLU- 18 20.65 +/- 3.84 0.064% * 0.0239% (0.10 1.0 0.02 0.02) = 0.000% HA PRO 59 - HB2 GLU- 18 18.78 +/- 3.83 0.138% * 0.0103% (0.04 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HB2 GLU- 18 17.22 +/- 2.69 0.102% * 0.0074% (0.03 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HB VAL 73 17.72 +/- 4.23 0.103% * 0.0059% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 2127 (3.16, 3.15, 31.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2128 (3.16, 1.77, 31.53 ppm): 5 chemical-shift based assignments, quality = 0.19, support = 1.66, residual support = 2.73: T HD3 ARG+ 84 - HB3 GLU- 18 13.38 +/- 7.14 25.592% * 76.2242% (0.17 10.00 1.18 1.49) = 62.879% kept HB3 PHE 34 - HB3 GLU- 18 6.35 +/- 1.90 51.876% * 22.0623% (0.23 1.00 2.48 4.88) = 36.891% kept T HD2 ARG+ 53 - HB3 GLU- 18 20.34 +/- 3.20 3.513% * 1.2159% (0.16 10.00 0.02 0.02) = 0.138% kept T HA1 GLY 58 - HB3 GLU- 18 18.06 +/- 2.63 3.602% * 0.4062% (0.05 10.00 0.02 0.02) = 0.047% HB3 HIS+ 98 - HB3 GLU- 18 12.77 +/- 2.18 15.416% * 0.0915% (0.12 1.00 0.02 0.02) = 0.045% Distance limit 4.74 A violated in 12 structures by 1.71 A, kept. Not enough quality. Peak unassigned. Peak 2129 (2.20, 1.77, 31.42 ppm): 20 chemical-shift based assignments, quality = 0.235, support = 3.16, residual support = 45.1: O HG3 GLU- 18 - HB3 GLU- 18 2.81 +/- 0.23 72.452% * 81.8682% (0.23 10.0 3.19 45.64) = 98.715% kept HB3 PRO 35 - HB3 GLU- 18 10.06 +/- 2.33 4.156% * 8.6052% (0.36 1.0 1.38 0.02) = 0.595% kept HG3 GLN 16 - HB3 GLU- 18 8.31 +/- 1.62 4.685% * 6.8318% (0.47 1.0 0.83 1.72) = 0.533% kept HG3 MET 97 - HB3 GLU- 18 9.18 +/- 1.89 6.206% * 1.3595% (0.33 1.0 0.24 0.02) = 0.140% kept HG2 PRO 112 - HB3 GLU- 18 16.82 +/- 5.09 2.320% * 0.1675% (0.48 1.0 0.02 0.02) = 0.006% HG2 GLN 16 - HB3 GLU- 18 8.65 +/- 1.41 3.341% * 0.0574% (0.16 1.0 0.02 1.72) = 0.003% HB VAL 99 - HB3 GLU- 18 13.20 +/- 1.74 0.928% * 0.0691% (0.20 1.0 0.02 0.02) = 0.001% HG2 GLU- 64 - HB3 GLU- 18 18.50 +/- 3.65 0.363% * 0.1643% (0.47 1.0 0.02 0.02) = 0.001% HB2 ASP- 82 - HB3 GLU- 18 15.27 +/- 4.70 1.228% * 0.0374% (0.11 1.0 0.02 0.02) = 0.001% HB3 GLU- 75 - HB3 GLU- 18 14.01 +/- 4.54 1.433% * 0.0288% (0.08 1.0 0.02 0.02) = 0.001% HG3 GLU- 64 - HB3 GLU- 18 18.46 +/- 3.27 0.334% * 0.1227% (0.35 1.0 0.02 0.02) = 0.001% HB2 GLU- 50 - HB3 GLU- 18 17.93 +/- 3.05 0.380% * 0.0952% (0.27 1.0 0.02 0.02) = 0.001% HG3 GLU- 109 - HB3 GLU- 18 21.27 +/- 5.99 0.549% * 0.0468% (0.13 1.0 0.02 0.02) = 0.000% HB3 PRO 52 - HB3 GLU- 18 21.71 +/- 4.56 0.505% * 0.0419% (0.12 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HB3 GLU- 18 18.06 +/- 2.63 0.347% * 0.0590% (0.17 1.0 0.02 0.02) = 0.000% HG2 MET 126 - HB3 GLU- 18 27.56 +/- 6.03 0.122% * 0.1508% (0.43 1.0 0.02 0.02) = 0.000% HG3 MET 126 - HB3 GLU- 18 27.18 +/- 6.10 0.127% * 0.1347% (0.38 1.0 0.02 0.02) = 0.000% HG3 GLN 102 - HB3 GLU- 18 21.69 +/- 2.10 0.181% * 0.0631% (0.18 1.0 0.02 0.02) = 0.000% HB3 PRO 104 - HB3 GLU- 18 23.74 +/- 3.63 0.152% * 0.0631% (0.18 1.0 0.02 0.02) = 0.000% HG2 GLN 102 - HB3 GLU- 18 21.32 +/- 2.11 0.192% * 0.0333% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 2130 (2.05, 1.77, 31.43 ppm): 16 chemical-shift based assignments, quality = 0.183, support = 0.628, residual support = 0.02: HB3 PRO 35 - HB3 GLU- 18 10.06 +/- 2.33 12.607% * 30.4345% (0.07 1.00 1.38 0.02) = 44.788% kept T HB3 GLU- 75 - HB3 GLU- 18 14.01 +/- 4.54 7.917% * 19.9295% (0.33 10.00 0.02 0.02) = 18.418% kept T HB3 PRO 31 - HB3 GLU- 18 9.53 +/- 2.86 17.914% * 7.9669% (0.13 10.00 0.02 0.02) = 16.659% kept T HB3 LYS+ 110 - HB3 GLU- 18 20.60 +/- 5.27 3.325% * 22.9445% (0.38 10.00 0.02 0.02) = 8.906% kept HG3 PRO 86 - HB3 GLU- 18 15.02 +/- 5.73 8.346% * 2.7653% (0.46 1.00 0.02 0.02) = 2.694% kept HB2 GLU- 45 - HB3 GLU- 18 14.57 +/- 3.78 6.110% * 2.8087% (0.46 1.00 0.02 0.02) = 2.003% kept HG2 PRO 112 - HB3 GLU- 18 16.82 +/- 5.09 6.966% * 1.9465% (0.32 1.00 0.02 0.02) = 1.583% kept HB3 GLU- 10 - HB3 GLU- 18 11.67 +/- 4.14 12.714% * 0.9774% (0.16 1.00 0.02 0.02) = 1.450% kept HB3 GLU- 45 - HB3 GLU- 18 14.65 +/- 3.66 6.771% * 1.3948% (0.23 1.00 0.02 0.02) = 1.102% kept T HA1 GLY 58 - HB3 GLU- 18 18.06 +/- 2.63 2.184% * 4.1155% (0.07 10.00 0.02 0.02) = 1.049% kept HB3 GLU- 54 - HB3 GLU- 18 21.51 +/- 4.65 2.620% * 1.2847% (0.21 1.00 0.02 0.02) = 0.393% kept HB VAL 62 - HB3 GLU- 18 17.81 +/- 3.78 2.593% * 0.9774% (0.16 1.00 0.02 0.02) = 0.296% kept HG2 PRO 116 - HB3 GLU- 18 17.82 +/- 6.88 4.783% * 0.3878% (0.06 1.00 0.02 0.02) = 0.216% kept HG3 GLU- 64 - HB3 GLU- 18 18.46 +/- 3.27 1.902% * 0.9099% (0.15 1.00 0.02 0.02) = 0.202% kept HB ILE 101 - HB3 GLU- 18 17.24 +/- 2.40 2.268% * 0.7145% (0.12 1.00 0.02 0.02) = 0.189% kept HB3 GLU- 107 - HB3 GLU- 18 23.75 +/- 5.24 0.979% * 0.4421% (0.07 1.00 0.02 0.02) = 0.050% Distance limit 3.60 A violated in 18 structures by 2.76 A, eliminated. Peak unassigned. Peak 2132 (1.78, 2.01, 31.43 ppm): 24 chemical-shift based assignments, quality = 0.365, support = 2.43, residual support = 45.6: O HB3 GLU- 18 - HB2 GLU- 18 1.75 +/- 0.00 83.947% * 97.6788% (0.36 10.0 1.00 2.43 45.64) = 99.981% kept T HB3 ARG+ 84 - HB3 GLU- 75 10.51 +/- 3.56 0.914% * 0.3455% (0.13 1.0 10.00 0.02 0.02) = 0.004% T HB3 GLU- 18 - HB3 GLU- 75 14.01 +/- 4.54 0.412% * 0.7035% (0.26 1.0 10.00 0.02 0.02) = 0.004% HG2 PRO 31 - HB3 GLU- 75 14.59 +/- 5.73 2.851% * 0.0919% (0.34 1.0 1.00 0.02 0.02) = 0.003% HB3 ARG+ 84 - HB2 GLU- 18 13.62 +/- 6.63 3.038% * 0.0480% (0.18 1.0 1.00 0.02 1.49) = 0.002% T HG2 PRO 31 - HB VAL 73 17.75 +/- 6.69 1.586% * 0.0810% (0.03 1.0 10.00 0.02 0.02) = 0.002% HG2 PRO 31 - HB2 GLU- 18 10.64 +/- 2.90 0.851% * 0.1275% (0.48 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 108 - HB2 GLU- 18 21.49 +/- 5.90 0.767% * 0.0977% (0.36 1.0 1.00 0.02 0.02) = 0.001% T HG3 LYS+ 63 - HB VAL 73 16.27 +/- 5.12 0.502% * 0.0811% (0.03 1.0 10.00 0.02 0.02) = 0.000% HB3 LYS+ 63 - HB3 GLU- 75 14.77 +/- 4.08 0.506% * 0.0704% (0.26 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 63 - HB3 GLU- 75 15.36 +/- 4.10 0.326% * 0.0921% (0.34 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 53 - HB3 GLU- 75 17.42 +/- 5.41 0.324% * 0.0888% (0.33 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 63 - HB2 GLU- 18 19.32 +/- 3.96 0.158% * 0.1278% (0.48 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 63 - HB2 GLU- 18 19.04 +/- 3.97 0.168% * 0.0977% (0.36 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 108 - HB3 GLU- 75 16.00 +/- 4.53 0.191% * 0.0704% (0.26 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 53 - HB2 GLU- 18 19.27 +/- 2.96 0.088% * 0.1233% (0.46 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 109 - HB3 GLU- 75 16.03 +/- 6.19 0.373% * 0.0182% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 109 - HB2 GLU- 18 21.29 +/- 5.74 0.178% * 0.0253% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 18 - HB VAL 73 16.95 +/- 6.31 0.478% * 0.0062% (0.02 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 63 - HB VAL 73 15.53 +/- 4.72 0.464% * 0.0062% (0.02 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 53 - HB VAL 73 19.16 +/- 5.25 0.220% * 0.0078% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB3 ARG+ 84 - HB VAL 73 12.93 +/- 3.47 0.540% * 0.0030% (0.01 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 108 - HB VAL 73 17.18 +/- 5.75 0.245% * 0.0062% (0.02 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 109 - HB VAL 73 16.98 +/- 6.97 0.873% * 0.0016% (0.01 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 2133 (1.12, 4.36, 72.96 ppm): 5 chemical-shift based assignments, quality = 0.916, support = 3.87, residual support = 26.8: O QG2 THR 61 - HB THR 61 2.16 +/- 0.01 91.676% * 99.7828% (0.92 10.0 3.87 26.85) = 99.994% kept HD3 LYS+ 111 - HB THR 61 15.80 +/- 6.51 5.612% * 0.0801% (0.73 1.0 0.02 0.02) = 0.005% QG2 THR 79 - HB THR 61 14.95 +/- 4.53 2.092% * 0.0487% (0.45 1.0 0.02 0.02) = 0.001% HG3 LYS+ 32 - HB THR 61 16.15 +/- 3.33 0.383% * 0.0687% (0.63 1.0 0.02 0.02) = 0.000% QB ALA 33 - HB THR 61 16.85 +/- 2.28 0.238% * 0.0198% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 2134 (0.96, 4.36, 72.99 ppm): 8 chemical-shift based assignments, quality = 0.514, support = 3.87, residual support = 29.7: QG2 VAL 62 - HB THR 61 3.80 +/- 0.58 60.063% * 86.6418% (0.50 3.99 30.70) = 96.678% kept QG2 VAL 99 - HB THR 61 10.12 +/- 3.18 14.586% * 11.6268% (0.88 0.31 0.02) = 3.151% kept QG2 ILE 29 - HB THR 61 9.79 +/- 2.69 7.015% * 0.5568% (0.64 0.02 0.02) = 0.073% QG2 VAL 73 - HB THR 61 14.26 +/- 3.51 6.334% * 0.5267% (0.61 0.02 0.02) = 0.062% QD1 LEU 17 - HB THR 61 14.64 +/- 3.75 5.008% * 0.1707% (0.20 0.02 0.02) = 0.016% QG1 VAL 105 - HB THR 61 14.64 +/- 3.72 2.619% * 0.1912% (0.22 0.02 0.02) = 0.009% QG2 VAL 105 - HB THR 61 14.01 +/- 3.64 3.277% * 0.1517% (0.18 0.02 0.02) = 0.009% HB2 ARG+ 84 - HB THR 61 18.34 +/- 4.42 1.099% * 0.1343% (0.16 0.02 0.02) = 0.003% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 2135 (0.83, 1.77, 31.44 ppm): 8 chemical-shift based assignments, quality = 0.413, support = 3.33, residual support = 35.2: QG1 VAL 94 - HB3 GLU- 18 4.53 +/- 2.23 38.367% * 55.3981% (0.44 3.54 29.50) = 65.268% kept QD2 LEU 17 - HB3 GLU- 18 5.22 +/- 1.55 27.440% * 39.0523% (0.36 3.09 48.32) = 32.906% kept QG2 VAL 13 - HB3 GLU- 18 7.86 +/- 2.83 16.301% * 2.8765% (0.28 0.29 0.02) = 1.440% kept QD2 LEU 90 - HB3 GLU- 18 9.80 +/- 3.01 5.696% * 1.6061% (0.30 0.15 0.02) = 0.281% kept QG1 VAL 13 - HB3 GLU- 18 9.21 +/- 2.53 6.236% * 0.3279% (0.47 0.02 0.02) = 0.063% HG2 LYS+ 117 - HB3 GLU- 18 18.31 +/- 7.76 2.066% * 0.2870% (0.41 0.02 0.02) = 0.018% QD1 ILE 29 - HB3 GLU- 18 11.90 +/- 1.72 1.575% * 0.3279% (0.47 0.02 0.02) = 0.016% QD2 LEU 67 - HB3 GLU- 18 12.26 +/- 3.13 2.319% * 0.1242% (0.18 0.02 0.02) = 0.009% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 2136 (0.71, 2.02, 31.69 ppm): 10 chemical-shift based assignments, quality = 0.28, support = 2.49, residual support = 2.99: QG2 ILE 101 - HB3 GLU- 75 11.32 +/- 4.76 18.683% * 40.8098% (0.36 2.62 2.89) = 40.938% kept HG LEU 74 - HB3 GLU- 75 5.96 +/- 1.61 22.960% * 33.1405% (0.26 2.87 3.93) = 40.856% kept QG2 VAL 94 - HB3 GLU- 75 11.33 +/- 5.68 19.456% * 9.7794% (0.15 1.50 1.50) = 10.216% kept QD1 ILE 68 - HB3 GLU- 75 6.99 +/- 1.85 17.837% * 5.4883% (0.10 1.24 0.65) = 5.256% kept QG2 ILE 68 - HB3 GLU- 75 8.62 +/- 1.31 5.713% * 6.6772% (0.15 1.02 0.65) = 2.048% kept QG2 THR 96 - HB3 GLU- 75 12.25 +/- 3.42 2.851% * 3.0614% (0.36 0.19 0.02) = 0.469% kept QG1 VAL 40 - HB3 GLU- 75 12.23 +/- 3.65 5.184% * 0.4817% (0.11 0.10 0.02) = 0.134% kept QG2 ILE 48 - HB3 GLU- 75 12.20 +/- 2.67 3.351% * 0.2880% (0.33 0.02 0.02) = 0.052% QD1 ILE 19 - HB3 GLU- 75 11.48 +/- 2.39 2.574% * 0.1546% (0.18 0.02 0.02) = 0.021% HG12 ILE 19 - HB3 GLU- 75 13.91 +/- 3.05 1.392% * 0.1192% (0.14 0.02 0.02) = 0.009% Distance limit 4.76 A violated in 0 structures by 0.06 A, kept. Peak 2137 (8.72, 2.49, 31.14 ppm): 3 chemical-shift based assignments, quality = 0.564, support = 4.24, residual support = 50.0: O HN VAL 40 - HB VAL 40 3.04 +/- 0.50 96.348% * 99.7510% (0.56 10.0 4.24 50.01) = 99.995% kept HN GLU- 56 - HB VAL 40 17.42 +/- 4.18 1.787% * 0.1279% (0.72 1.0 0.02 0.02) = 0.002% HN ILE 101 - HB VAL 40 15.67 +/- 3.74 1.865% * 0.1210% (0.68 1.0 0.02 0.02) = 0.002% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 2138 (8.19, 1.72, 31.20 ppm): 8 chemical-shift based assignments, quality = 0.905, support = 1.96, residual support = 7.23: HN ALA 33 - HB2 GLN 16 7.59 +/- 3.14 25.581% * 51.8466% (0.99 2.26 10.38) = 59.303% kept HN ASN 119 - HB2 GLN 16 15.39 +/- 9.12 19.016% * 35.3488% (0.97 1.57 3.53) = 30.056% kept HN VAL 94 - HB2 GLN 16 8.86 +/- 2.80 19.299% * 9.7197% (0.25 1.69 0.14) = 8.387% kept HN ALA 11 - HB2 GLN 16 8.79 +/- 3.14 20.864% * 2.2398% (0.41 0.24 0.02) = 2.090% kept HN LYS+ 117 - HB2 GLN 16 17.63 +/- 8.69 4.351% * 0.4126% (0.89 0.02 0.02) = 0.080% HN GLU- 45 - HB2 GLN 16 16.02 +/- 3.52 6.625% * 0.2240% (0.48 0.02 0.02) = 0.066% HN SER 41 - HB2 GLN 16 15.85 +/- 3.06 3.456% * 0.0806% (0.17 0.02 0.02) = 0.012% HN VAL 105 - HB2 GLN 16 26.25 +/- 5.21 0.809% * 0.1279% (0.27 0.02 0.02) = 0.005% Distance limit 4.68 A violated in 3 structures by 0.86 A, kept. Peak 2140 (7.33, 2.15, 31.04 ppm): 12 chemical-shift based assignments, quality = 0.823, support = 5.03, residual support = 106.1: O HN VAL 47 - HB VAL 47 2.57 +/- 0.43 64.251% * 89.3370% (0.82 10.0 5.06 106.92) = 99.258% kept HZ PHE 34 - HB VAL 47 8.77 +/- 2.62 3.431% * 5.7284% (0.93 1.0 1.13 0.43) = 0.340% kept QE PHE 34 - HB VAL 47 7.71 +/- 1.86 4.563% * 3.7838% (0.93 1.0 0.75 0.43) = 0.299% kept HN ARG+ 84 - HB3 GLU- 75 8.65 +/- 3.20 7.837% * 0.5850% (0.46 1.0 0.24 0.02) = 0.079% HZ2 TRP 51 - HB3 GLU- 75 16.03 +/- 5.55 6.179% * 0.0586% (0.54 1.0 0.02 0.02) = 0.006% HZ2 TRP 51 - HB VAL 47 10.95 +/- 2.74 2.990% * 0.1012% (0.93 1.0 0.02 5.01) = 0.005% QD PHE 34 - HB VAL 47 8.60 +/- 1.56 2.269% * 0.0959% (0.88 1.0 0.02 0.43) = 0.004% QD PHE 34 - HB3 GLU- 75 12.26 +/- 2.66 3.446% * 0.0555% (0.51 1.0 0.02 0.02) = 0.003% QE PHE 34 - HB3 GLU- 75 11.86 +/- 2.88 2.181% * 0.0586% (0.54 1.0 0.02 0.02) = 0.002% HN ARG+ 84 - HB VAL 47 15.36 +/- 4.53 0.893% * 0.0856% (0.79 1.0 0.02 0.02) = 0.001% HZ PHE 34 - HB3 GLU- 75 13.28 +/- 3.57 1.277% * 0.0586% (0.54 1.0 0.02 0.02) = 0.001% HN VAL 47 - HB3 GLU- 75 14.03 +/- 2.50 0.683% * 0.0517% (0.48 1.0 0.02 0.02) = 0.001% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 2141 (4.71, 1.72, 31.19 ppm): 7 chemical-shift based assignments, quality = 0.886, support = 4.06, residual support = 24.9: O HA GLN 16 - HB2 GLN 16 2.51 +/- 0.31 78.401% * 99.4917% (0.89 10.0 4.07 24.87) = 99.976% kept HA2 GLY 30 - HB2 GLN 16 12.97 +/- 3.30 12.132% * 0.0995% (0.89 1.0 0.02 0.02) = 0.015% HA THR 39 - HB2 GLN 16 14.35 +/- 3.59 1.941% * 0.1049% (0.94 1.0 0.02 0.02) = 0.003% HA THR 61 - HB2 GLN 16 20.41 +/- 6.03 1.675% * 0.1107% (0.99 1.0 0.02 0.02) = 0.002% HA LYS+ 20 - HB2 GLN 16 11.69 +/- 2.13 2.295% * 0.0673% (0.60 1.0 0.02 0.02) = 0.002% HA VAL 99 - HB2 GLN 16 17.53 +/- 3.31 0.539% * 0.1087% (0.97 1.0 0.02 0.02) = 0.001% HA ASN 89 - HB2 GLN 16 14.00 +/- 5.62 3.017% * 0.0171% (0.15 1.0 0.02 0.02) = 0.001% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 2142 (4.69, 1.89, 31.14 ppm): 14 chemical-shift based assignments, quality = 0.762, support = 4.28, residual support = 24.8: O HA GLN 16 - HB3 GLN 16 2.79 +/- 0.18 60.805% * 98.0968% (0.76 10.0 4.30 24.87) = 99.624% kept HA TYR 83 - HB3 GLN 16 14.14 +/- 5.87 14.558% * 1.4662% (0.46 1.0 0.49 0.02) = 0.356% kept HA ASN 89 - HB3 GLN 16 13.59 +/- 5.61 5.157% * 0.0890% (0.69 1.0 0.02 0.02) = 0.008% HA THR 61 - HB3 GLN 16 19.72 +/- 5.81 4.509% * 0.0596% (0.46 1.0 0.02 0.02) = 0.004% HA2 GLY 30 - HB3 GLN 16 12.32 +/- 3.16 7.753% * 0.0341% (0.27 1.0 0.02 0.02) = 0.004% HA THR 39 - HB3 GLN 16 13.72 +/- 3.65 1.547% * 0.0418% (0.33 1.0 0.02 0.02) = 0.001% HA VAL 99 - HB3 GLN 16 16.64 +/- 2.94 0.573% * 0.0793% (0.62 1.0 0.02 0.02) = 0.001% HA THR 39 - HB3 GLU- 56 18.01 +/- 5.70 1.674% * 0.0121% (0.09 1.0 0.02 0.02) = 0.000% HA TYR 83 - HB3 GLU- 56 20.00 +/- 7.04 0.944% * 0.0172% (0.13 1.0 0.02 0.02) = 0.000% HA THR 61 - HB3 GLU- 56 12.44 +/- 1.59 0.823% * 0.0172% (0.13 1.0 0.02 0.02) = 0.000% HA VAL 99 - HB3 GLU- 56 16.50 +/- 3.89 0.505% * 0.0229% (0.18 1.0 0.02 0.02) = 0.000% HA2 GLY 30 - HB3 GLU- 56 16.44 +/- 4.23 0.711% * 0.0098% (0.08 1.0 0.02 0.02) = 0.000% HA ASN 89 - HB3 GLU- 56 25.27 +/- 6.04 0.245% * 0.0257% (0.20 1.0 0.02 0.02) = 0.000% HA GLN 16 - HB3 GLU- 56 24.31 +/- 6.08 0.198% * 0.0283% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 2143 (4.26, 2.48, 31.16 ppm): 25 chemical-shift based assignments, quality = 0.597, support = 0.596, residual support = 0.437: HA ASN 76 - HB VAL 40 14.98 +/- 4.79 4.893% * 44.1624% (0.89 0.69 0.02) = 34.929% kept HA ALA 42 - HB VAL 40 8.05 +/- 0.33 12.340% * 14.0423% (0.20 1.00 1.51) = 28.009% kept HA ARG+ 84 - HB VAL 40 12.34 +/- 4.60 6.583% * 13.1767% (0.68 0.27 0.02) = 14.021% kept HA SER 85 - HB VAL 40 12.85 +/- 5.15 7.142% * 8.3750% (0.68 0.17 0.02) = 9.668% kept HA GLU- 18 - HB VAL 40 12.23 +/- 3.41 7.295% * 3.7520% (0.13 0.39 0.02) = 4.424% kept HA GLU- 64 - HB VAL 40 14.48 +/- 4.50 6.182% * 1.3910% (0.97 0.02 0.02) = 1.390% kept HA VAL 94 - HB VAL 40 13.82 +/- 4.03 6.623% * 0.9180% (0.64 0.02 0.02) = 0.983% kept HA ASN 119 - HB VAL 40 16.89 +/- 6.21 4.608% * 1.3100% (0.91 0.02 0.02) = 0.976% kept HA VAL 65 - HB VAL 40 14.27 +/- 4.34 5.062% * 1.0845% (0.76 0.02 0.02) = 0.887% kept HA PRO 59 - HB VAL 40 15.63 +/- 5.05 5.378% * 0.8607% (0.60 0.02 0.02) = 0.748% kept HA GLU- 75 - HB VAL 40 14.46 +/- 4.17 3.065% * 1.4066% (0.98 0.02 0.02) = 0.697% kept HA GLU- 56 - HB VAL 40 17.02 +/- 4.35 2.408% * 1.3424% (0.94 0.02 0.02) = 0.522% kept HA PRO 52 - HB VAL 40 16.69 +/- 3.95 3.175% * 0.9748% (0.68 0.02 0.02) = 0.500% kept HD3 PRO 59 - HB VAL 40 14.90 +/- 3.45 2.289% * 0.9748% (0.68 0.02 0.02) = 0.361% kept HA ALA 11 - HB VAL 40 20.48 +/- 4.23 1.605% * 1.1854% (0.83 0.02 0.02) = 0.308% kept HA LEU 90 - HB VAL 40 14.64 +/- 3.67 3.251% * 0.5326% (0.37 0.02 0.02) = 0.280% kept HA VAL 122 - HB VAL 40 17.29 +/- 4.55 2.557% * 0.6362% (0.44 0.02 0.02) = 0.263% kept HA GLU- 54 - HB VAL 40 18.12 +/- 4.94 3.070% * 0.4841% (0.34 0.02 0.02) = 0.240% kept HA GLU- 107 - HB VAL 40 23.39 +/- 4.71 0.816% * 1.3100% (0.91 0.02 0.02) = 0.173% kept HB3 SER 49 - HB VAL 40 14.62 +/- 2.28 2.620% * 0.3583% (0.25 0.02 0.02) = 0.152% kept HA GLU- 10 - HB VAL 40 20.05 +/- 4.69 1.679% * 0.4841% (0.34 0.02 0.02) = 0.131% kept HA SER 49 - HB VAL 40 13.87 +/- 2.05 3.073% * 0.2190% (0.15 0.02 0.02) = 0.109% kept HB3 CYS 121 - HB VAL 40 16.31 +/- 3.74 1.792% * 0.3159% (0.22 0.02 0.02) = 0.092% HA LYS+ 108 - HB VAL 40 21.46 +/- 4.59 1.165% * 0.4841% (0.34 0.02 0.02) = 0.091% HA THR 106 - HB VAL 40 22.53 +/- 4.98 1.330% * 0.2190% (0.15 0.02 0.02) = 0.047% Distance limit 4.33 A violated in 13 structures by 1.84 A, kept. Too many assignments. Peak unassigned. Peak 2144 (2.21, 1.74, 31.32 ppm): 34 chemical-shift based assignments, quality = 0.323, support = 3.81, residual support = 30.6: O HG3 GLN 16 - HB2 GLN 16 2.85 +/- 0.22 33.926% * 67.5654% (0.39 10.0 4.08 24.87) = 71.421% kept O HG3 GLU- 18 - HB3 GLU- 18 2.81 +/- 0.23 35.215% * 25.6449% (0.15 10.0 3.19 45.64) = 28.138% kept HG3 GLU- 18 - HB2 GLN 16 8.28 +/- 1.55 2.563% * 2.9424% (0.43 1.0 0.79 1.72) = 0.235% kept HB3 PRO 35 - HB3 GLU- 18 10.06 +/- 2.33 1.543% * 1.5161% (0.13 1.0 1.38 0.02) = 0.073% HG3 GLN 16 - HB3 GLU- 18 8.31 +/- 1.62 2.268% * 0.9616% (0.13 1.0 0.83 1.72) = 0.068% HG3 MET 97 - HB3 GLU- 18 9.18 +/- 1.89 2.844% * 0.3262% (0.16 1.0 0.24 0.02) = 0.029% HG3 MET 97 - HB2 GLN 16 13.42 +/- 4.08 8.546% * 0.0807% (0.47 1.0 0.02 0.02) = 0.021% HB3 PRO 35 - HB2 GLN 16 10.75 +/- 3.66 1.995% * 0.0641% (0.37 1.0 0.02 0.02) = 0.004% HG2 PRO 112 - HB2 GLN 16 18.08 +/- 7.36 1.070% * 0.0809% (0.47 1.0 0.02 0.02) = 0.003% HB2 GLU- 50 - HB2 GLN 16 20.15 +/- 5.67 0.751% * 0.0781% (0.45 1.0 0.02 0.02) = 0.002% HG3 GLU- 10 - HB2 GLN 16 9.58 +/- 3.49 3.083% * 0.0180% (0.10 1.0 0.02 0.25) = 0.002% HG2 PRO 112 - HB3 GLU- 18 16.82 +/- 5.09 1.193% * 0.0278% (0.16 1.0 0.02 0.02) = 0.001% HB3 PRO 52 - HB2 GLN 16 23.29 +/- 6.49 0.221% * 0.0556% (0.32 1.0 0.02 0.02) = 0.000% HG3 GLU- 10 - HB3 GLU- 18 12.36 +/- 3.75 1.870% * 0.0062% (0.04 1.0 0.02 0.02) = 0.000% HG3 GLU- 109 - HB2 GLN 16 23.14 +/- 7.45 0.178% * 0.0587% (0.34 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HB2 GLN 16 20.42 +/- 5.42 0.348% * 0.0300% (0.17 1.0 0.02 0.02) = 0.000% HG2 GLU- 64 - HB2 GLN 16 21.11 +/- 4.84 0.121% * 0.0746% (0.43 1.0 0.02 0.02) = 0.000% HG3 MET 126 - HB2 GLN 16 26.68 +/- 8.21 0.091% * 0.0802% (0.47 1.0 0.02 0.02) = 0.000% HG3 GLU- 64 - HB2 GLN 16 21.00 +/- 4.88 0.126% * 0.0505% (0.29 1.0 0.02 0.02) = 0.000% HG3 GLU- 109 - HB3 GLU- 18 21.27 +/- 5.99 0.272% * 0.0202% (0.12 1.0 0.02 0.02) = 0.000% HB3 PRO 52 - HB3 GLU- 18 21.71 +/- 4.56 0.253% * 0.0191% (0.11 1.0 0.02 0.02) = 0.000% HB2 GLU- 50 - HB3 GLU- 18 17.93 +/- 3.05 0.177% * 0.0268% (0.16 1.0 0.02 0.02) = 0.000% HG2 GLU- 64 - HB3 GLU- 18 18.50 +/- 3.65 0.172% * 0.0256% (0.15 1.0 0.02 0.02) = 0.000% HG3 GLN 102 - HB2 GLN 16 24.93 +/- 3.54 0.063% * 0.0676% (0.39 1.0 0.02 0.02) = 0.000% HG2 MET 126 - HB2 GLN 16 27.15 +/- 8.18 0.086% * 0.0363% (0.21 1.0 0.02 0.02) = 0.000% HG3 GLU- 64 - HB3 GLU- 18 18.46 +/- 3.27 0.157% * 0.0173% (0.10 1.0 0.02 0.02) = 0.000% HG3 GLU- 56 - HB2 GLN 16 23.97 +/- 6.34 0.119% * 0.0225% (0.13 1.0 0.02 0.02) = 0.000% HG3 GLN 102 - HB3 GLU- 18 21.69 +/- 2.10 0.084% * 0.0232% (0.13 1.0 0.02 0.02) = 0.000% HG2 GLU- 56 - HB2 GLN 16 24.12 +/- 6.33 0.110% * 0.0160% (0.09 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HB3 GLU- 18 18.06 +/- 2.63 0.157% * 0.0103% (0.06 1.0 0.02 0.02) = 0.000% HG3 MET 126 - HB3 GLU- 18 27.18 +/- 6.10 0.059% * 0.0275% (0.16 1.0 0.02 0.02) = 0.000% HG3 GLU- 56 - HB3 GLU- 18 22.01 +/- 4.96 0.140% * 0.0077% (0.04 1.0 0.02 0.02) = 0.000% HG2 GLU- 56 - HB3 GLU- 18 22.04 +/- 4.91 0.145% * 0.0055% (0.03 1.0 0.02 0.02) = 0.000% HG2 MET 126 - HB3 GLU- 18 27.56 +/- 6.03 0.057% * 0.0125% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 2145 (1.77, 1.76, 31.32 ppm): 1 diagonal assignment: HB3 GLU- 18 - HB3 GLU- 18 (0.68) kept Peak 2146 (1.75, 1.88, 31.12 ppm): 6 chemical-shift based assignments, quality = 0.777, support = 3.58, residual support = 34.5: HB2 LEU 17 - HB3 GLN 16 3.55 +/- 0.45 77.285% * 88.5092% (0.79 3.64 35.23) = 97.699% kept HB3 GLU- 18 - HB3 GLN 16 7.74 +/- 1.03 15.540% * 10.1947% (0.30 1.12 1.72) = 2.263% kept HB2 LYS+ 117 - HB3 GLN 16 17.24 +/- 8.96 3.840% * 0.4361% (0.71 0.02 0.02) = 0.024% HB ILE 48 - HB3 GLN 16 18.20 +/- 4.28 1.842% * 0.3531% (0.57 0.02 0.02) = 0.009% HB3 LEU 23 - HB3 GLN 16 19.09 +/- 3.46 0.772% * 0.4218% (0.68 0.02 0.02) = 0.005% HG3 ARG+ 53 - HB3 GLN 16 20.89 +/- 5.04 0.722% * 0.0852% (0.14 0.02 0.02) = 0.001% Distance limit 3.21 A violated in 0 structures by 0.30 A, kept. Peak 2147 (1.69, 1.48, 31.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2148 (1.52, 1.74, 31.23 ppm): 8 chemical-shift based assignments, quality = 0.2, support = 0.02, residual support = 0.02: HB2 LYS+ 72 - HB2 GLN 16 19.65 +/- 7.51 14.690% * 17.7442% (0.24 0.02 0.02) = 21.749% kept HG3 LYS+ 72 - HB2 GLN 16 20.99 +/- 7.87 11.971% * 21.5288% (0.29 0.02 0.02) = 21.503% kept HB2 LYS+ 72 - HB3 GLU- 18 19.31 +/- 6.16 13.357% * 12.4262% (0.17 0.02 0.02) = 13.848% kept HG3 LYS+ 72 - HB3 GLU- 18 20.61 +/- 6.27 9.859% * 15.0765% (0.20 0.02 0.02) = 12.402% kept HD3 LYS+ 108 - HB2 GLN 16 24.75 +/- 7.05 8.309% * 14.0514% (0.19 0.02 0.02) = 9.742% kept HD3 LYS+ 108 - HB3 GLU- 18 22.74 +/- 6.33 10.873% * 9.8402% (0.13 0.02 0.02) = 8.927% kept QG2 THR 24 - HB2 GLN 16 20.03 +/- 3.63 13.878% * 5.4889% (0.07 0.02 0.02) = 6.356% kept QG2 THR 24 - HB3 GLU- 18 17.38 +/- 1.09 17.062% * 3.8438% (0.05 0.02 0.02) = 5.472% kept Distance limit 4.15 A violated in 19 structures by 8.00 A, eliminated. Peak unassigned. Peak 2149 (1.15, 1.72, 31.21 ppm): 7 chemical-shift based assignments, quality = 0.919, support = 3.68, residual support = 10.1: QB ALA 33 - HB2 GLN 16 5.50 +/- 2.93 49.819% * 91.7400% (0.93 3.76 10.38) = 97.739% kept HG3 LYS+ 32 - HB2 GLN 16 10.49 +/- 2.77 13.428% * 7.2455% (0.53 0.52 0.02) = 2.081% kept HG3 PRO 59 - HB2 GLN 16 21.01 +/- 7.30 15.196% * 0.3383% (0.64 0.02 0.02) = 0.110% kept HD3 LYS+ 111 - HB2 GLN 16 21.74 +/- 6.73 5.803% * 0.2208% (0.42 0.02 0.02) = 0.027% HB2 LEU 43 - HB2 GLN 16 13.34 +/- 2.56 4.114% * 0.2208% (0.42 0.02 0.02) = 0.019% QG2 THR 61 - HB2 GLN 16 17.52 +/- 5.17 8.374% * 0.0666% (0.13 0.02 0.02) = 0.012% QG2 THR 106 - HB2 GLN 16 22.35 +/- 6.20 3.265% * 0.1680% (0.32 0.02 0.02) = 0.012% Distance limit 4.67 A violated in 2 structures by 0.34 A, kept. Peak 2150 (0.90, 2.48, 31.14 ppm): 10 chemical-shift based assignments, quality = 0.959, support = 4.22, residual support = 50.0: O QG2 VAL 40 - HB VAL 40 2.12 +/- 0.02 85.642% * 99.3891% (0.96 10.0 4.22 50.01) = 99.988% kept QG1 VAL 80 - HB VAL 40 11.35 +/- 4.39 3.427% * 0.0766% (0.74 1.0 0.02 0.02) = 0.003% QG1 VAL 47 - HB VAL 40 8.76 +/- 1.93 2.330% * 0.1003% (0.97 1.0 0.02 0.02) = 0.003% QG2 VAL 80 - HB VAL 40 10.64 +/- 4.70 4.796% * 0.0412% (0.40 1.0 0.02 0.02) = 0.002% QG2 VAL 87 - HB VAL 40 13.18 +/- 4.43 1.322% * 0.0994% (0.96 1.0 0.02 0.02) = 0.002% QD1 LEU 67 - HB VAL 40 12.00 +/- 2.50 0.879% * 0.0994% (0.96 1.0 0.02 0.02) = 0.001% HG3 LYS+ 117 - HB VAL 40 18.66 +/- 5.98 0.674% * 0.0968% (0.93 1.0 0.02 0.02) = 0.001% HG12 ILE 68 - HB VAL 40 15.71 +/- 5.00 0.636% * 0.0250% (0.24 1.0 0.02 0.02) = 0.000% QG2 VAL 125 - HB VAL 40 19.35 +/- 4.25 0.172% * 0.0412% (0.40 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB VAL 40 21.15 +/- 3.89 0.123% * 0.0310% (0.30 1.0 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 2151 (0.73, 2.48, 31.15 ppm): 8 chemical-shift based assignments, quality = 0.941, support = 4.0, residual support = 50.0: O QG1 VAL 40 - HB VAL 40 2.12 +/- 0.01 79.193% * 99.5861% (0.94 10.0 4.00 50.01) = 99.990% kept HG3 LYS+ 44 - HB VAL 40 6.44 +/- 1.92 6.471% * 0.0263% (0.25 1.0 0.02 7.04) = 0.002% HG3 LYS+ 66 - HB VAL 40 13.57 +/- 3.62 1.616% * 0.0996% (0.94 1.0 0.02 0.02) = 0.002% QD1 ILE 68 - HB VAL 40 12.29 +/- 4.17 1.526% * 0.1016% (0.96 1.0 0.02 0.02) = 0.002% QG2 THR 96 - HB VAL 40 12.22 +/- 4.87 7.683% * 0.0162% (0.15 1.0 0.02 0.02) = 0.002% QG2 ILE 48 - HB VAL 40 10.33 +/- 2.61 1.851% * 0.0651% (0.61 1.0 0.02 0.02) = 0.002% HG LEU 74 - HB VAL 40 14.37 +/- 3.78 1.042% * 0.0596% (0.56 1.0 0.02 0.02) = 0.001% QG2 ILE 101 - HB VAL 40 13.31 +/- 3.00 0.617% * 0.0456% (0.43 1.0 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 2153 (8.92, 1.90, 30.88 ppm): 20 chemical-shift based assignments, quality = 0.37, support = 4.59, residual support = 36.3: O HN GLN 102 - HB3 GLN 102 2.89 +/- 0.36 66.356% * 98.9192% (0.37 10.0 4.60 36.29) = 99.902% kept HN GLN 102 - HB2 GLU- 75 14.91 +/- 6.04 10.921% * 0.5345% (0.07 1.0 0.54 0.55) = 0.089% HN THR 96 - HB3 GLN 16 11.22 +/- 2.52 4.656% * 0.0271% (0.10 1.0 0.02 0.02) = 0.002% HN ARG+ 22 - HB3 GLN 102 13.51 +/- 2.87 1.015% * 0.0706% (0.26 1.0 0.02 0.02) = 0.001% HN PHE 21 - HB3 GLN 102 14.85 +/- 1.97 0.642% * 0.1064% (0.40 1.0 0.02 0.02) = 0.001% HN PHE 21 - HB3 GLN 16 12.72 +/- 2.43 1.655% * 0.0343% (0.13 1.0 0.02 0.02) = 0.001% HN PHE 21 - HB2 GLU- 75 12.81 +/- 3.72 2.064% * 0.0212% (0.08 1.0 0.02 0.02) = 0.001% HN GLN 102 - HB3 GLU- 56 16.12 +/- 4.14 1.678% * 0.0249% (0.09 1.0 0.02 0.02) = 0.001% HN THR 96 - HB2 GLU- 10 15.58 +/- 5.74 4.054% * 0.0062% (0.02 1.0 0.02 0.02) = 0.000% HN THR 96 - HB2 GLU- 75 14.72 +/- 4.19 1.449% * 0.0168% (0.06 1.0 0.02 0.02) = 0.000% HN PHE 21 - HB3 GLU- 56 15.53 +/- 3.02 0.822% * 0.0267% (0.10 1.0 0.02 0.02) = 0.000% HN ARG+ 22 - HB2 GLU- 75 14.33 +/- 4.12 1.503% * 0.0141% (0.05 1.0 0.02 0.02) = 0.000% HN THR 96 - HB3 GLN 102 19.85 +/- 1.68 0.225% * 0.0843% (0.32 1.0 0.02 0.02) = 0.000% HN ARG+ 22 - HB3 GLN 16 15.57 +/- 2.68 0.766% * 0.0227% (0.08 1.0 0.02 0.02) = 0.000% HN ARG+ 22 - HB3 GLU- 56 15.21 +/- 2.49 0.763% * 0.0177% (0.07 1.0 0.02 0.02) = 0.000% HN GLN 102 - HB3 GLN 16 21.67 +/- 3.77 0.271% * 0.0318% (0.12 1.0 0.02 0.02) = 0.000% HN THR 96 - HB3 GLU- 56 22.06 +/- 3.42 0.261% * 0.0212% (0.08 1.0 0.02 0.02) = 0.000% HN PHE 21 - HB2 GLU- 10 17.57 +/- 3.73 0.480% * 0.0078% (0.03 1.0 0.02 0.02) = 0.000% HN ARG+ 22 - HB2 GLU- 10 20.44 +/- 4.02 0.280% * 0.0052% (0.02 1.0 0.02 0.02) = 0.000% HN GLN 102 - HB2 GLU- 10 26.72 +/- 4.91 0.140% * 0.0073% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 2154 (8.78, 2.11, 30.80 ppm): 8 chemical-shift based assignments, quality = 0.641, support = 1.48, residual support = 0.879: HN THR 95 - HB3 GLU- 75 13.45 +/- 5.57 16.129% * 63.1858% (0.67 1.79 1.12) = 54.663% kept HN SER 69 - HB3 GLU- 75 8.26 +/- 1.50 23.340% * 35.6553% (0.61 1.12 0.60) = 44.638% kept HN VAL 62 - HB VAL 47 9.48 +/- 2.91 19.144% * 0.3388% (0.03 0.24 0.02) = 0.348% kept HN PHE 34 - HB3 GLU- 75 14.79 +/- 3.33 6.913% * 0.3746% (0.36 0.02 0.02) = 0.139% kept HN VAL 62 - HB3 GLU- 75 14.94 +/- 3.63 9.439% * 0.2429% (0.23 0.02 0.02) = 0.123% kept HN THR 95 - HB VAL 47 13.61 +/- 3.18 9.118% * 0.0832% (0.08 0.02 0.02) = 0.041% HN SER 69 - HB VAL 47 16.86 +/- 3.80 6.912% * 0.0753% (0.07 0.02 0.02) = 0.028% HN PHE 34 - HB VAL 47 11.81 +/- 1.81 9.005% * 0.0442% (0.04 0.02 0.43) = 0.021% Distance limit 4.30 A violated in 14 structures by 2.37 A, kept. Peak 2155 (8.77, 1.98, 30.81 ppm): 16 chemical-shift based assignments, quality = 0.0596, support = 2.44, residual support = 2.0: HN THR 95 - HB2 GLU- 18 5.35 +/- 2.10 27.580% * 29.0545% (0.03 3.78 1.88) = 52.524% kept HN SER 69 - HB2 GLU- 75 8.94 +/- 1.28 7.111% * 33.4639% (0.10 1.27 0.60) = 15.598% kept HN THR 95 - HB2 GLU- 75 13.62 +/- 5.10 11.058% * 21.2979% (0.14 0.61 1.12) = 15.437% kept HN PHE 34 - HB2 GLU- 18 5.52 +/- 1.72 26.154% * 8.8928% (0.03 1.11 4.88) = 15.245% kept HN THR 95 - HB3 GLU- 109 20.31 +/- 6.71 4.969% * 1.2407% (0.24 0.02 0.02) = 0.404% kept HN PHE 34 - HB2 HIS+ 14 11.18 +/- 2.72 8.219% * 0.3707% (0.07 0.02 0.02) = 0.200% kept HN SER 69 - HB3 GLU- 109 17.04 +/- 5.96 2.832% * 0.9398% (0.18 0.02 0.02) = 0.174% kept HN VAL 62 - HB3 GLU- 109 16.67 +/- 5.35 1.999% * 1.0024% (0.20 0.02 0.02) = 0.131% kept HN PHE 34 - HB2 GLU- 75 14.74 +/- 3.12 1.791% * 0.7273% (0.14 0.02 0.02) = 0.085% HN VAL 62 - HB2 GLU- 75 14.91 +/- 3.72 1.563% * 0.5633% (0.11 0.02 0.02) = 0.058% HN PHE 34 - HB3 GLU- 109 21.73 +/- 5.23 0.631% * 1.2942% (0.25 0.02 0.02) = 0.054% HN THR 95 - HB2 HIS+ 14 13.00 +/- 2.44 1.826% * 0.3553% (0.07 0.02 0.02) = 0.043% HN SER 69 - HB2 HIS+ 14 20.90 +/- 6.21 0.977% * 0.2692% (0.05 0.02 0.02) = 0.017% HN SER 69 - HB2 GLU- 18 17.87 +/- 4.65 1.636% * 0.1165% (0.02 0.02 0.02) = 0.012% HN VAL 62 - HB2 GLU- 18 17.45 +/- 3.52 1.225% * 0.1243% (0.02 0.02 0.02) = 0.010% HN VAL 62 - HB2 HIS+ 14 22.90 +/- 5.08 0.429% * 0.2871% (0.06 0.02 0.02) = 0.008% Distance limit 4.21 A violated in 1 structures by 0.39 A, kept. Not enough quality. Peak unassigned. Peak 2157 (4.47, 1.90, 30.85 ppm): 45 chemical-shift based assignments, quality = 0.75, support = 3.42, residual support = 36.1: O HA GLN 102 - HB3 GLN 102 2.67 +/- 0.32 43.644% * 93.6525% (0.75 10.0 3.43 36.29) = 99.618% kept HA ILE 100 - HB3 GLN 102 7.14 +/- 0.80 2.637% * 5.5059% (0.75 1.0 1.18 0.02) = 0.354% kept HA SER 77 - HB2 GLU- 75 6.12 +/- 1.27 6.199% * 0.0423% (0.06 1.0 0.12 0.02) = 0.006% HA GLU- 50 - HB3 GLN 102 11.51 +/- 4.70 4.334% * 0.0503% (0.40 1.0 0.02 0.02) = 0.005% HA CYS 123 - HB2 GLU- 75 10.86 +/- 2.26 1.347% * 0.0765% (0.06 1.0 0.22 0.02) = 0.003% HA LYS+ 32 - HB3 GLN 16 8.58 +/- 2.96 4.857% * 0.0212% (0.17 1.0 0.02 0.02) = 0.003% HA SER 77 - HB3 GLN 102 19.06 +/- 7.50 2.362% * 0.0393% (0.31 1.0 0.02 0.02) = 0.002% HA GLU- 50 - HB3 GLN 16 19.80 +/- 5.57 5.768% * 0.0124% (0.10 1.0 0.02 0.02) = 0.002% HA MET 118 - HB3 GLN 16 16.01 +/- 8.90 2.887% * 0.0081% (0.06 1.0 0.02 0.02) = 0.001% HA ILE 100 - HB3 GLU- 56 16.12 +/- 4.00 1.217% * 0.0178% (0.14 1.0 0.02 0.02) = 0.001% HA ILE 100 - HB2 GLU- 75 15.29 +/- 4.81 1.252% * 0.0168% (0.13 1.0 0.02 0.02) = 0.001% HA GLN 102 - HB2 GLU- 75 16.83 +/- 5.90 1.142% * 0.0168% (0.13 1.0 0.02 0.55) = 0.000% HA GLN 102 - HB3 GLU- 56 17.02 +/- 4.28 1.040% * 0.0178% (0.14 1.0 0.02 0.02) = 0.000% HB THR 79 - HB2 GLU- 75 9.76 +/- 2.37 6.471% * 0.0026% (0.02 1.0 0.02 0.02) = 0.000% HA LYS+ 32 - HB2 GLU- 75 14.46 +/- 4.90 1.038% * 0.0153% (0.12 1.0 0.02 0.02) = 0.000% HA CYS 123 - HB3 GLN 102 21.40 +/- 6.13 0.381% * 0.0393% (0.31 1.0 0.02 0.02) = 0.000% HA LYS+ 32 - HB3 GLN 102 21.02 +/- 3.23 0.155% * 0.0857% (0.69 1.0 0.02 0.02) = 0.000% HA GLU- 50 - HB3 GLU- 56 10.76 +/- 2.97 1.287% * 0.0095% (0.08 1.0 0.02 0.02) = 0.000% HA CYS 123 - HB3 GLU- 56 23.65 +/- 7.85 1.592% * 0.0075% (0.06 1.0 0.02 0.02) = 0.000% HA LYS+ 32 - HB2 GLU- 10 13.30 +/- 5.29 1.566% * 0.0071% (0.06 1.0 0.02 0.02) = 0.000% HA MET 126 - HB3 GLN 102 26.74 +/- 6.52 0.106% * 0.0947% (0.76 1.0 0.02 0.02) = 0.000% HA MET 118 - HB3 GLN 102 22.41 +/- 6.15 0.288% * 0.0326% (0.26 1.0 0.02 0.02) = 0.000% HA SER 77 - HB3 GLU- 56 19.80 +/- 7.86 1.145% * 0.0075% (0.06 1.0 0.02 0.02) = 0.000% HA MET 118 - HB3 GLU- 56 23.43 +/- 8.55 1.015% * 0.0062% (0.05 1.0 0.02 0.02) = 0.000% HA SER 77 - HB3 GLN 16 15.99 +/- 5.96 0.622% * 0.0097% (0.08 1.0 0.02 0.02) = 0.000% HA CYS 123 - HB3 GLN 16 20.00 +/- 7.64 0.530% * 0.0097% (0.08 1.0 0.02 0.02) = 0.000% HB THR 79 - HB3 GLN 102 20.71 +/- 6.13 0.335% * 0.0147% (0.12 1.0 0.02 0.02) = 0.000% HA MET 126 - HB2 GLU- 75 17.77 +/- 2.44 0.271% * 0.0170% (0.14 1.0 0.02 0.02) = 0.000% HA ILE 100 - HB3 GLN 16 19.65 +/- 3.44 0.180% * 0.0231% (0.19 1.0 0.02 0.02) = 0.000% HA MET 118 - HB2 GLU- 75 12.74 +/- 2.59 0.629% * 0.0058% (0.05 1.0 0.02 0.02) = 0.000% HA GLU- 50 - HB2 GLU- 75 16.62 +/- 3.76 0.364% * 0.0090% (0.07 1.0 0.02 0.02) = 0.000% HA LYS+ 32 - HB3 GLU- 56 20.90 +/- 4.79 0.175% * 0.0163% (0.13 1.0 0.02 0.02) = 0.000% HA MET 126 - HB3 GLN 16 26.76 +/- 7.87 0.121% * 0.0234% (0.19 1.0 0.02 0.02) = 0.000% HA MET 126 - HB3 GLU- 56 30.02 +/- 7.88 0.150% * 0.0180% (0.14 1.0 0.02 0.02) = 0.000% HA GLN 102 - HB3 GLN 16 23.67 +/- 3.78 0.111% * 0.0231% (0.19 1.0 0.02 0.02) = 0.000% HA MET 118 - HB2 GLU- 10 19.92 +/- 9.16 0.632% * 0.0027% (0.02 1.0 0.02 0.02) = 0.000% HB THR 79 - HB3 GLN 16 16.43 +/- 5.79 0.466% * 0.0036% (0.03 1.0 0.02 0.02) = 0.000% HB THR 79 - HB3 GLU- 56 19.23 +/- 8.36 0.578% * 0.0028% (0.02 1.0 0.02 0.02) = 0.000% HA CYS 123 - HB2 GLU- 10 23.99 +/- 7.30 0.357% * 0.0033% (0.03 1.0 0.02 0.02) = 0.000% HA MET 126 - HB2 GLU- 10 29.63 +/- 9.16 0.108% * 0.0079% (0.06 1.0 0.02 0.02) = 0.000% HA SER 77 - HB2 GLU- 10 20.46 +/- 5.38 0.199% * 0.0033% (0.03 1.0 0.02 0.02) = 0.000% HA ILE 100 - HB2 GLU- 10 25.13 +/- 4.60 0.082% * 0.0078% (0.06 1.0 0.02 0.02) = 0.000% HA GLU- 50 - HB2 GLU- 10 24.43 +/- 5.96 0.134% * 0.0042% (0.03 1.0 0.02 0.02) = 0.000% HA GLN 102 - HB2 GLU- 10 28.70 +/- 4.85 0.056% * 0.0078% (0.06 1.0 0.02 0.02) = 0.000% HB THR 79 - HB2 GLU- 10 20.76 +/- 5.47 0.168% * 0.0012% (0.01 1.0 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 2159 (2.33, 2.11, 30.73 ppm): 12 chemical-shift based assignments, quality = 0.505, support = 1.28, residual support = 3.86: HG2 PRO 112 - HB3 GLU- 75 8.93 +/- 5.33 26.140% * 48.7812% (0.53 1.00 1.34 4.95) = 74.021% kept HA1 GLY 58 - HB3 GLU- 75 14.90 +/- 5.52 8.816% * 36.8294% (0.37 1.00 1.46 0.96) = 18.848% kept HB2 TYR 83 - HB3 GLU- 75 6.99 +/- 3.04 22.547% * 4.2877% (0.61 1.00 0.10 0.22) = 5.612% kept T HB3 PRO 35 - HB3 GLU- 75 17.34 +/- 3.86 2.266% * 8.3445% (0.61 10.00 0.02 0.02) = 1.098% kept HG2 PRO 112 - HB VAL 47 14.35 +/- 4.89 5.146% * 0.5415% (0.04 1.00 0.21 0.02) = 0.162% kept HB3 PRO 35 - HB VAL 47 14.55 +/- 3.09 4.804% * 0.5159% (0.04 1.00 0.17 0.02) = 0.144% kept HB3 PRO 86 - HB3 GLU- 75 14.70 +/- 3.33 1.890% * 0.4132% (0.30 1.00 0.02 0.02) = 0.045% HA1 GLY 58 - HB VAL 47 9.58 +/- 2.82 10.981% * 0.0367% (0.03 1.00 0.02 0.02) = 0.023% HG3 GLU- 50 - HB3 GLU- 75 16.91 +/- 3.92 2.402% * 0.1487% (0.11 1.00 0.02 0.02) = 0.021% HB2 TYR 83 - HB VAL 47 15.03 +/- 3.89 4.932% * 0.0605% (0.04 1.00 0.02 0.02) = 0.017% HG3 GLU- 50 - HB VAL 47 10.09 +/- 1.64 7.908% * 0.0108% (0.01 1.00 0.02 0.53) = 0.005% HB3 PRO 86 - HB VAL 47 18.70 +/- 5.70 2.168% * 0.0300% (0.02 1.00 0.02 0.02) = 0.004% Distance limit 3.54 A violated in 6 structures by 1.03 A, kept. Peak 2161 (2.12, 2.12, 30.82 ppm): 2 diagonal assignments: HB3 GLU- 75 - HB3 GLU- 75 (0.59) kept HB VAL 47 - HB VAL 47 (0.02) kept Peak 2162 (2.01, 2.11, 30.76 ppm): 1 diagonal assignment: HB3 GLU- 75 - HB3 GLU- 75 (0.25) kept Peak 2165 (1.67, 1.38, 30.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2166 (1.47, 1.67, 30.94 ppm): 7 chemical-shift based assignments, quality = 0.429, support = 0.02, residual support = 0.02: T HG2 PRO 59 - HB3 ARG+ 22 14.40 +/- 3.68 16.813% * 40.8743% (0.42 10.00 0.02 0.02) = 46.712% kept T HG3 LYS+ 60 - HB3 ARG+ 22 15.23 +/- 3.47 12.283% * 40.8743% (0.42 10.00 0.02 0.02) = 34.124% kept HG13 ILE 48 - HB3 ARG+ 22 12.48 +/- 2.17 21.423% * 5.0482% (0.52 1.00 0.02 0.02) = 7.351% kept HB3 LEU 67 - HB3 ARG+ 22 16.24 +/- 5.28 14.380% * 5.6164% (0.58 1.00 0.02 0.02) = 5.489% kept HB3 LYS+ 44 - HB3 ARG+ 22 13.99 +/- 3.02 16.745% * 3.4141% (0.35 1.00 0.02 0.02) = 3.886% kept QB ALA 70 - HB3 ARG+ 22 18.88 +/- 5.24 8.074% * 3.1868% (0.33 1.00 0.02 0.02) = 1.749% kept HG LEU 90 - HB3 ARG+ 22 18.27 +/- 3.42 10.283% * 0.9858% (0.10 1.00 0.02 0.02) = 0.689% kept Distance limit 4.26 A violated in 19 structures by 4.89 A, eliminated. Peak unassigned. Peak 2167 (1.24, 1.33, 30.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2168 (1.24, 1.22, 30.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2169 (0.90, 2.15, 31.04 ppm): 22 chemical-shift based assignments, quality = 0.938, support = 4.37, residual support = 105.5: O QG1 VAL 47 - HB VAL 47 2.12 +/- 0.02 56.249% * 87.9869% (0.94 10.0 4.39 106.92) = 98.650% kept QD1 LEU 67 - HB3 GLU- 75 5.56 +/- 1.56 6.809% * 9.0629% (0.60 1.0 3.25 5.61) = 1.230% kept HG12 ILE 68 - HB3 GLU- 75 8.84 +/- 2.23 2.039% * 1.9684% (0.18 1.0 2.29 0.65) = 0.080% QG1 VAL 80 - HB VAL 47 12.25 +/- 5.14 15.577% * 0.0610% (0.65 1.0 0.02 0.02) = 0.019% QG2 VAL 80 - HB VAL 47 11.97 +/- 5.25 4.728% * 0.0432% (0.46 1.0 0.02 0.02) = 0.004% HB2 ARG+ 84 - HB3 GLU- 75 10.32 +/- 3.52 1.930% * 0.1015% (0.09 1.0 0.24 0.02) = 0.004% QD1 LEU 67 - HB VAL 47 11.99 +/- 3.23 1.517% * 0.0888% (0.95 1.0 0.02 0.02) = 0.003% QG2 VAL 40 - HB VAL 47 8.75 +/- 1.82 1.534% * 0.0857% (0.92 1.0 0.02 0.02) = 0.003% QG2 VAL 40 - HB3 GLU- 75 11.99 +/- 3.78 2.382% * 0.0538% (0.58 1.0 0.02 0.02) = 0.003% QG1 VAL 80 - HB3 GLU- 75 8.96 +/- 2.57 1.814% * 0.0383% (0.41 1.0 0.02 0.02) = 0.001% QG1 VAL 47 - HB3 GLU- 75 11.99 +/- 3.03 0.676% * 0.0552% (0.59 1.0 0.02 0.02) = 0.001% QG2 VAL 80 - HB3 GLU- 75 8.97 +/- 2.07 1.214% * 0.0271% (0.29 1.0 0.02 0.02) = 0.001% HG3 LYS+ 117 - HB3 GLU- 75 14.06 +/- 3.26 0.513% * 0.0552% (0.59 1.0 0.02 0.02) = 0.001% HG3 LYS+ 117 - HB VAL 47 18.40 +/- 5.79 0.318% * 0.0880% (0.94 1.0 0.02 0.02) = 0.001% QG2 VAL 87 - HB3 GLU- 75 13.20 +/- 3.37 0.401% * 0.0538% (0.58 1.0 0.02 0.02) = 0.000% QG2 VAL 87 - HB VAL 47 15.73 +/- 3.58 0.241% * 0.0857% (0.92 1.0 0.02 0.02) = 0.000% HG12 ILE 68 - HB VAL 47 16.03 +/- 4.27 0.540% * 0.0274% (0.29 1.0 0.02 0.02) = 0.000% QG2 VAL 125 - HB3 GLU- 75 11.75 +/- 2.23 0.501% * 0.0190% (0.20 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB3 GLU- 75 15.36 +/- 4.98 0.346% * 0.0209% (0.22 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB VAL 47 18.73 +/- 4.58 0.166% * 0.0333% (0.36 1.0 0.02 0.02) = 0.000% HB2 ARG+ 84 - HB VAL 47 15.65 +/- 4.81 0.391% * 0.0137% (0.15 1.0 0.02 0.02) = 0.000% QG2 VAL 125 - HB VAL 47 19.42 +/- 4.02 0.115% * 0.0303% (0.32 1.0 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 2170 (0.74, 2.15, 31.03 ppm): 14 chemical-shift based assignments, quality = 0.469, support = 3.68, residual support = 17.8: QG2 ILE 48 - HB VAL 47 5.50 +/- 0.92 14.423% * 47.2353% (0.57 5.20 31.47) = 51.448% kept HG LEU 74 - HB3 GLU- 75 5.96 +/- 1.61 16.348% * 13.0246% (0.28 2.87 3.93) = 16.079% kept QD1 ILE 68 - HB3 GLU- 75 6.99 +/- 1.85 12.718% * 10.6835% (0.54 1.24 0.65) = 10.260% kept QG2 ILE 101 - HB3 GLU- 75 11.32 +/- 4.76 12.003% * 9.5095% (0.23 2.62 2.89) = 8.619% kept HG3 LYS+ 44 - HB VAL 47 6.01 +/- 1.08 12.462% * 8.1647% (0.30 1.73 8.45) = 7.684% kept HG3 LYS+ 66 - HB3 GLU- 75 8.91 +/- 3.15 7.684% * 9.2702% (0.57 1.02 0.23) = 5.379% kept QG1 VAL 40 - HB3 GLU- 75 12.23 +/- 3.65 3.233% * 0.8206% (0.52 0.10 0.02) = 0.200% kept HG3 LYS+ 66 - HB VAL 47 12.40 +/- 3.76 5.128% * 0.2995% (0.94 0.02 0.02) = 0.116% kept QG1 VAL 40 - HB VAL 47 8.53 +/- 1.53 3.776% * 0.2740% (0.86 0.02 0.02) = 0.078% QD1 ILE 68 - HB VAL 47 12.94 +/- 3.50 2.977% * 0.2820% (0.88 0.02 0.02) = 0.063% QG2 ILE 101 - HB VAL 47 9.73 +/- 2.31 3.720% * 0.1191% (0.37 0.02 0.02) = 0.033% QG2 ILE 48 - HB3 GLU- 75 12.20 +/- 2.67 1.941% * 0.1108% (0.35 0.02 0.02) = 0.016% HG LEU 74 - HB VAL 47 14.93 +/- 3.46 1.105% * 0.1487% (0.47 0.02 0.02) = 0.012% HG3 LYS+ 44 - HB3 GLU- 75 14.00 +/- 4.17 2.482% * 0.0575% (0.18 0.02 0.02) = 0.011% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 2171 (0.11, 2.15, 31.01 ppm): 2 chemical-shift based assignments, quality = 0.945, support = 4.77, residual support = 106.9: O T QG2 VAL 47 - HB VAL 47 2.12 +/- 0.02 98.613% * 99.4078% (0.95 10.0 10.00 4.77 106.92) = 99.992% kept T QG2 VAL 47 - HB3 GLU- 75 11.41 +/- 2.36 1.387% * 0.5922% (0.56 1.0 10.00 0.02 0.02) = 0.008% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 2172 (8.39, 2.01, 30.52 ppm): 8 chemical-shift based assignments, quality = 0.191, support = 2.73, residual support = 5.36: HN LYS+ 108 - HB3 GLU- 107 3.25 +/- 0.53 88.704% * 93.8366% (0.19 2.74 5.37) = 99.869% kept HN GLY 71 - HB2 HIS+ 14 23.21 +/- 7.00 2.789% * 1.7328% (0.48 0.02 0.02) = 0.058% HN GLY 71 - HB3 GLU- 107 20.64 +/- 6.74 1.959% * 1.4992% (0.42 0.02 0.02) = 0.035% HN GLY 71 - HB3 GLU- 10 22.76 +/- 7.42 1.145% * 1.2005% (0.33 0.02 0.02) = 0.016% HN GLY 71 - HB3 GLU- 75 11.76 +/- 1.34 3.192% * 0.2671% (0.07 0.02 0.02) = 0.010% HN LYS+ 108 - HB3 GLU- 10 28.34 +/- 7.72 0.734% * 0.5491% (0.15 0.02 0.02) = 0.005% HN LYS+ 108 - HB2 HIS+ 14 27.29 +/- 6.82 0.445% * 0.7926% (0.22 0.02 0.02) = 0.004% HN LYS+ 108 - HB3 GLU- 75 16.71 +/- 4.01 1.034% * 0.1222% (0.03 0.02 0.02) = 0.002% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 2173 (8.29, 1.93, 30.53 ppm): 30 chemical-shift based assignments, quality = 0.387, support = 1.24, residual support = 0.501: HN ALA 91 - HB2 GLU- 75 13.22 +/- 7.61 12.043% * 56.7402% (0.36 1.50 0.63) = 77.853% kept HN ALA 91 - HB2 GLU- 10 13.61 +/- 5.58 7.639% * 9.8606% (0.78 0.12 0.02) = 8.582% kept HN VAL 99 - HB3 GLN 102 10.12 +/- 0.64 5.187% * 7.8119% (0.09 0.88 0.11) = 4.617% kept HN ASN 89 - HB2 GLU- 75 14.40 +/- 5.82 3.130% * 12.6806% (0.33 0.37 0.02) = 4.523% kept HN ASN 89 - HB2 GLU- 10 15.91 +/- 6.92 5.906% * 1.4627% (0.71 0.02 0.02) = 0.984% kept HN GLN 16 - HB2 GLU- 10 8.61 +/- 2.99 11.405% * 0.5023% (0.24 0.02 0.25) = 0.653% kept HN ASP- 28 - HB3 GLU- 109 18.99 +/- 7.95 6.217% * 0.8247% (0.40 0.02 0.02) = 0.584% kept HN ASP- 28 - HB2 GLU- 75 15.89 +/- 5.40 4.514% * 0.9364% (0.45 0.02 0.02) = 0.482% kept HN ASP- 28 - HB3 GLN 102 14.89 +/- 4.05 5.366% * 0.6303% (0.30 0.02 0.02) = 0.385% kept HN ALA 91 - HB3 GLU- 109 22.48 +/- 7.42 2.442% * 0.6662% (0.32 0.02 0.02) = 0.185% kept HN GLN 16 - HB2 GLU- 75 14.92 +/- 5.75 5.670% * 0.2356% (0.11 0.02 0.02) = 0.152% kept HN ASN 89 - HB3 GLU- 109 23.20 +/- 7.48 2.052% * 0.6042% (0.29 0.02 0.02) = 0.141% kept HN ASP- 28 - HB2 GLU- 10 21.04 +/- 3.76 0.547% * 1.9965% (0.96 0.02 0.02) = 0.124% kept HN VAL 99 - HB2 GLU- 75 13.61 +/- 3.51 3.521% * 0.2627% (0.13 0.02 0.02) = 0.105% kept HN VAL 99 - HB3 GLU- 109 16.33 +/- 4.58 3.877% * 0.2313% (0.11 0.02 0.02) = 0.102% kept HN ASP- 28 - HB3 ARG+ 53 13.70 +/- 2.85 3.087% * 0.2175% (0.10 0.02 0.02) = 0.076% HN ASN 89 - HD3 LYS+ 63 22.26 +/- 6.36 1.294% * 0.4741% (0.23 0.02 0.02) = 0.070% HN ASP- 28 - HD3 LYS+ 63 19.23 +/- 2.90 0.857% * 0.6471% (0.31 0.02 0.02) = 0.063% HN GLN 16 - HD3 LYS+ 63 22.77 +/- 6.31 3.158% * 0.1628% (0.08 0.02 0.02) = 0.059% HN ALA 91 - HD3 LYS+ 63 22.20 +/- 6.27 0.696% * 0.5228% (0.25 0.02 0.02) = 0.041% HN VAL 99 - HB2 GLU- 10 21.60 +/- 4.71 0.540% * 0.5601% (0.27 0.02 0.02) = 0.034% HN GLN 16 - HB3 GLU- 109 23.10 +/- 7.08 1.345% * 0.2075% (0.10 0.02 0.02) = 0.032% HN VAL 99 - HB3 ARG+ 53 15.84 +/- 3.87 4.220% * 0.0610% (0.03 0.02 0.02) = 0.029% HN VAL 99 - HD3 LYS+ 63 16.17 +/- 3.47 1.408% * 0.1815% (0.09 0.02 0.02) = 0.029% HN ALA 91 - HB3 GLN 102 24.01 +/- 5.02 0.409% * 0.5092% (0.25 0.02 0.02) = 0.024% HN ASN 89 - HB3 ARG+ 53 23.90 +/- 7.07 1.084% * 0.1593% (0.08 0.02 0.02) = 0.020% HN ALA 91 - HB3 ARG+ 53 23.40 +/- 6.25 0.961% * 0.1757% (0.08 0.02 0.02) = 0.019% HN ASN 89 - HB3 GLN 102 24.65 +/- 5.06 0.357% * 0.4618% (0.22 0.02 0.02) = 0.019% HN GLN 16 - HB3 GLN 102 25.21 +/- 3.57 0.432% * 0.1586% (0.08 0.02 0.02) = 0.008% HN GLN 16 - HB3 ARG+ 53 23.25 +/- 4.69 0.638% * 0.0547% (0.03 0.02 0.02) = 0.004% Distance limit 4.11 A violated in 5 structures by 1.25 A, kept. Peak 2174 (7.03, 3.07, 30.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2175 (6.98, 3.03, 30.53 ppm): 1 chemical-shift based assignment, quality = 0.597, support = 0.02, residual support = 0.02: HD22 ASN 57 - HB3 HIS+ 14 26.78 +/- 5.52 100.000% *100.0000% (0.60 0.02 0.02) = 100.000% kept Distance limit 4.40 A violated in 20 structures by 22.38 A, eliminated. Peak unassigned. Peak 2176 (4.75, 3.20, 30.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2177 (4.75, 3.06, 30.41 ppm): 2 chemical-shift based assignments, quality = 0.0408, support = 1.46, residual support = 4.77: HA ASN 15 - HB3 HIS+ 14 5.72 +/- 0.50 92.826% * 98.9535% (0.04 1.46 4.77) = 99.918% kept HA LYS+ 20 - HB3 HIS+ 14 15.11 +/- 2.51 7.174% * 1.0465% (0.03 0.02 0.02) = 0.082% Distance limit 4.25 A violated in 11 structures by 1.47 A, kept. Peak 2178 (4.58, 3.03, 30.52 ppm): 5 chemical-shift based assignments, quality = 0.718, support = 0.02, residual support = 0.02: HA LYS+ 78 - HB3 HIS+ 14 19.19 +/- 6.66 22.122% * 33.8577% (0.91 0.02 0.02) = 45.896% kept HA LYS+ 72 - HB3 HIS+ 14 22.67 +/- 7.49 13.416% * 32.8935% (0.89 0.02 0.02) = 27.041% kept HA LEU 17 - HB3 HIS+ 14 9.62 +/- 1.37 55.429% * 5.6592% (0.15 0.02 0.02) = 19.221% kept HA LYS+ 55 - HB3 HIS+ 14 26.47 +/- 5.83 5.831% * 15.0786% (0.41 0.02 0.02) = 5.388% kept HA ASP- 25 - HB3 HIS+ 14 26.92 +/- 3.15 3.201% * 12.5110% (0.34 0.02 0.02) = 2.454% kept Distance limit 3.44 A violated in 20 structures by 5.74 A, eliminated. Peak unassigned. Peak 2179 (4.27, 2.11, 30.73 ppm): 48 chemical-shift based assignments, quality = 0.585, support = 3.17, residual support = 15.0: O HA GLU- 75 - HB3 GLU- 75 2.73 +/- 0.24 28.656% * 71.4245% (0.59 10.0 3.26 15.64) = 94.749% kept HA VAL 94 - HB3 GLU- 75 13.62 +/- 6.28 4.783% * 6.7449% (0.56 1.0 1.99 1.50) = 1.493% kept HA LEU 90 - HB3 GLU- 75 13.05 +/- 7.19 5.069% * 5.2960% (0.41 1.0 2.17 8.33) = 1.243% kept HA ASN 76 - HB3 GLU- 75 5.28 +/- 0.61 5.478% * 3.2839% (0.41 1.0 1.34 0.02) = 0.833% kept HD3 PRO 59 - HB3 GLU- 75 14.55 +/- 6.05 1.949% * 4.8618% (0.58 1.0 1.40 0.23) = 0.439% kept HB3 CYS 121 - HB3 GLU- 75 7.21 +/- 2.09 3.738% * 1.6675% (0.28 1.0 0.99 2.16) = 0.289% kept HA GLU- 56 - HB3 GLU- 75 17.99 +/- 6.87 3.680% * 1.5575% (0.45 1.0 0.57 0.02) = 0.265% kept HA CYS 121 - HB3 GLU- 75 6.20 +/- 1.99 6.299% * 0.7536% (0.19 1.0 0.65 2.16) = 0.220% kept HA VAL 122 - HB3 GLU- 75 7.75 +/- 1.99 3.110% * 1.2126% (0.45 1.0 0.44 2.08) = 0.175% kept HA PRO 59 - HB3 GLU- 75 15.81 +/- 5.93 1.724% * 1.7832% (0.21 1.0 1.38 0.23) = 0.142% kept HA ARG+ 84 - HB3 GLU- 75 9.32 +/- 3.20 2.948% * 0.8224% (0.58 1.0 0.24 0.02) = 0.112% kept HA GLU- 64 - HB3 GLU- 75 13.07 +/- 4.46 6.878% * 0.0729% (0.60 1.0 0.02 0.02) = 0.023% HA VAL 65 - HB3 GLU- 75 10.70 +/- 3.72 1.775% * 0.0729% (0.60 1.0 0.02 0.02) = 0.006% HA SER 85 - HB3 GLU- 75 11.33 +/- 2.99 0.909% * 0.0697% (0.58 1.0 0.02 0.02) = 0.003% HA ASN 119 - HB3 GLU- 75 10.59 +/- 2.65 0.773% * 0.0519% (0.43 1.0 0.02 0.02) = 0.002% HD3 PRO 59 - HB VAL 47 10.44 +/- 3.07 6.681% * 0.0046% (0.04 1.0 0.02 0.02) = 0.001% HB3 SER 49 - HB3 GLU- 75 16.10 +/- 3.38 1.569% * 0.0160% (0.13 1.0 0.02 0.02) = 0.001% HA PRO 52 - HB3 GLU- 75 18.10 +/- 5.65 0.317% * 0.0697% (0.58 1.0 0.02 0.02) = 0.001% HA GLU- 107 - HB3 GLU- 75 17.53 +/- 4.56 0.157% * 0.0519% (0.43 1.0 0.02 0.02) = 0.000% HA PRO 52 - HB VAL 47 11.53 +/- 2.74 1.415% * 0.0046% (0.04 1.0 0.02 0.02) = 0.000% HA ALA 11 - HB3 GLU- 75 19.86 +/- 5.24 0.144% * 0.0427% (0.35 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HB VAL 47 14.80 +/- 4.43 1.088% * 0.0046% (0.04 1.0 0.02 0.02) = 0.000% HA THR 106 - HB3 GLU- 75 17.64 +/- 4.23 0.157% * 0.0258% (0.21 1.0 0.02 0.02) = 0.000% HA ASN 119 - HB VAL 47 17.49 +/- 5.42 1.152% * 0.0034% (0.03 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HB3 GLU- 75 19.80 +/- 6.82 0.305% * 0.0117% (0.10 1.0 0.02 0.02) = 0.000% HA VAL 65 - HB VAL 47 12.63 +/- 3.77 0.664% * 0.0048% (0.04 1.0 0.02 0.02) = 0.000% HA ASP- 36 - HB3 GLU- 75 16.94 +/- 3.66 0.261% * 0.0117% (0.10 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HB VAL 47 12.45 +/- 3.57 0.599% * 0.0048% (0.04 1.0 0.02 0.02) = 0.000% HA SER 85 - HB VAL 47 15.44 +/- 5.10 0.622% * 0.0046% (0.04 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HB3 GLU- 75 15.94 +/- 3.98 0.236% * 0.0117% (0.10 1.0 0.02 0.02) = 0.000% HA VAL 94 - HB VAL 47 14.50 +/- 3.24 0.428% * 0.0045% (0.04 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HB VAL 47 13.43 +/- 3.24 0.478% * 0.0036% (0.03 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HB VAL 47 14.71 +/- 3.21 0.306% * 0.0047% (0.04 1.0 0.02 0.02) = 0.000% HA PRO 59 - HB VAL 47 11.10 +/- 3.33 0.849% * 0.0017% (0.01 1.0 0.02 0.02) = 0.000% HA GLU- 10 - HB3 GLU- 75 19.70 +/- 4.57 0.120% * 0.0117% (0.10 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HB VAL 47 8.07 +/- 0.57 1.203% * 0.0011% (0.01 1.0 0.02 0.02) = 0.000% HA ASN 76 - HB VAL 47 15.62 +/- 4.11 0.362% * 0.0032% (0.03 1.0 0.02 0.02) = 0.000% HA VAL 122 - HB VAL 47 17.23 +/- 4.40 0.296% * 0.0036% (0.03 1.0 0.02 0.02) = 0.000% HA LEU 90 - HB VAL 47 16.96 +/- 4.77 0.292% * 0.0032% (0.03 1.0 0.02 0.02) = 0.000% HA ASP- 36 - HB VAL 47 14.11 +/- 3.00 0.715% * 0.0008% (0.01 1.0 0.02 0.02) = 0.000% HA GLU- 107 - HB VAL 47 19.84 +/- 4.96 0.150% * 0.0034% (0.03 1.0 0.02 0.02) = 0.000% HB3 CYS 121 - HB VAL 47 16.39 +/- 3.55 0.224% * 0.0022% (0.02 1.0 0.02 0.02) = 0.000% HA THR 106 - HB VAL 47 18.57 +/- 5.14 0.292% * 0.0017% (0.01 1.0 0.02 0.02) = 0.000% HA CYS 121 - HB VAL 47 16.05 +/- 3.30 0.262% * 0.0015% (0.01 1.0 0.02 0.02) = 0.000% HA ALA 11 - HB VAL 47 20.14 +/- 4.82 0.139% * 0.0028% (0.02 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HB VAL 47 14.68 +/- 3.20 0.364% * 0.0008% (0.01 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HB VAL 47 18.31 +/- 4.85 0.246% * 0.0008% (0.01 1.0 0.02 0.02) = 0.000% HA GLU- 10 - HB VAL 47 19.88 +/- 5.34 0.138% * 0.0008% (0.01 1.0 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 2181 (4.23, 1.91, 30.50 ppm): 80 chemical-shift based assignments, quality = 0.562, support = 3.15, residual support = 16.8: O T HA GLU- 10 - HB2 GLU- 10 2.70 +/- 0.20 30.775% * 79.3769% (0.57 10.0 10.00 3.19 16.68) = 97.132% kept HA GLU- 54 - HB3 ARG+ 53 4.84 +/- 0.63 6.538% * 5.6210% (0.33 1.0 1.00 2.42 40.93) = 1.461% kept HB3 SER 49 - HB3 GLN 102 10.00 +/- 6.22 6.489% * 3.0645% (0.25 1.0 1.00 1.76 1.69) = 0.791% kept HA ALA 11 - HB2 GLU- 10 5.73 +/- 0.51 3.333% * 2.1005% (0.26 1.0 1.00 1.15 6.79) = 0.278% kept HA SER 49 - HB3 GLN 102 11.16 +/- 5.46 1.488% * 2.2917% (0.53 1.0 1.00 0.62 1.69) = 0.136% kept T HA GLU- 18 - HB2 GLU- 10 11.86 +/- 4.10 1.129% * 0.8831% (0.63 1.0 10.00 0.02 0.02) = 0.040% T HA GLU- 12 - HB2 GLU- 10 7.99 +/- 0.88 1.399% * 0.6080% (0.44 1.0 10.00 0.02 0.02) = 0.034% T HA ASN 76 - HB2 GLU- 75 5.01 +/- 0.63 5.764% * 0.0913% (0.07 1.0 10.00 0.02 0.02) = 0.021% T HA GLU- 56 - HB2 GLU- 75 18.28 +/- 6.94 6.473% * 0.0744% (0.05 1.0 10.00 0.02 0.02) = 0.019% T HA GLU- 18 - HB2 GLU- 75 13.82 +/- 4.22 0.655% * 0.2669% (0.19 1.0 10.00 0.02 0.02) = 0.007% T HA ASN 119 - HB2 GLU- 75 10.59 +/- 3.36 1.926% * 0.0826% (0.06 1.0 10.00 0.02 0.02) = 0.006% HA PRO 59 - HB3 GLN 102 13.31 +/- 3.94 3.302% * 0.0481% (0.35 1.0 1.00 0.02 0.02) = 0.006% T HA ASN 119 - HB2 GLU- 10 19.47 +/- 8.84 0.577% * 0.2732% (0.20 1.0 10.00 0.02 0.02) = 0.006% T HA ASP- 82 - HB2 GLU- 75 10.04 +/- 3.10 2.003% * 0.0667% (0.05 1.0 10.00 0.02 0.02) = 0.005% HA PRO 59 - HD3 LYS+ 63 10.33 +/- 2.73 1.839% * 0.0557% (0.40 1.0 1.00 0.02 0.02) = 0.004% T HA LYS+ 108 - HB2 GLU- 10 27.67 +/- 7.55 0.128% * 0.7938% (0.57 1.0 10.00 0.02 0.02) = 0.004% HA ALA 42 - HD3 LYS+ 63 14.05 +/- 3.94 1.070% * 0.0854% (0.61 1.0 1.00 0.02 0.02) = 0.004% T HA ASN 76 - HB2 GLU- 10 20.42 +/- 5.84 0.241% * 0.3019% (0.22 1.0 10.00 0.02 0.02) = 0.003% HA SER 49 - HD3 LYS+ 63 11.86 +/- 3.12 0.771% * 0.0862% (0.62 1.0 1.00 0.02 0.02) = 0.003% T HA LYS+ 108 - HB2 GLU- 75 16.06 +/- 3.75 0.242% * 0.2399% (0.17 1.0 10.00 0.02 0.02) = 0.002% HA GLU- 109 - HD3 LYS+ 63 17.51 +/- 6.45 0.659% * 0.0815% (0.59 1.0 1.00 0.02 0.02) = 0.002% T HA GLU- 12 - HB2 GLU- 75 19.15 +/- 5.56 0.267% * 0.1838% (0.13 1.0 10.00 0.02 0.02) = 0.002% HA ALA 42 - HB2 GLU- 10 18.44 +/- 6.26 0.459% * 0.0877% (0.63 1.0 1.00 0.02 0.02) = 0.002% HA ASN 76 - HB3 GLN 102 18.13 +/- 7.78 1.582% * 0.0253% (0.18 1.0 1.00 0.02 0.14) = 0.002% HA PRO 59 - HB3 ARG+ 53 12.22 +/- 3.22 1.154% * 0.0335% (0.24 1.0 1.00 0.02 0.02) = 0.002% HA LYS+ 108 - HD3 LYS+ 63 17.65 +/- 6.06 0.492% * 0.0773% (0.55 1.0 1.00 0.02 0.02) = 0.002% HA SER 49 - HB3 ARG+ 53 11.10 +/- 2.33 0.685% * 0.0518% (0.37 1.0 1.00 0.02 0.02) = 0.001% T HA ASP- 82 - HB2 GLU- 10 19.60 +/- 5.57 0.161% * 0.2207% (0.16 1.0 10.00 0.02 0.02) = 0.001% T HA GLU- 10 - HB2 GLU- 75 19.67 +/- 4.86 0.140% * 0.2399% (0.17 1.0 10.00 0.02 0.02) = 0.001% HA ALA 42 - HB3 ARG+ 53 15.54 +/- 4.93 0.645% * 0.0513% (0.37 1.0 1.00 0.02 0.02) = 0.001% HB3 SER 49 - HD3 LYS+ 63 12.00 +/- 2.79 0.760% * 0.0405% (0.29 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 108 - HB3 GLN 102 14.11 +/- 3.84 0.461% * 0.0666% (0.48 1.0 1.00 0.02 0.02) = 0.001% HA GLU- 56 - HB3 ARG+ 53 7.92 +/- 1.38 1.840% * 0.0144% (0.10 1.0 1.00 0.02 0.02) = 0.001% HA GLU- 56 - HD3 LYS+ 63 13.82 +/- 4.62 1.059% * 0.0240% (0.17 1.0 1.00 0.02 0.02) = 0.001% HA GLU- 109 - HB3 GLN 102 14.96 +/- 3.92 0.340% * 0.0703% (0.50 1.0 1.00 0.02 0.02) = 0.001% HA GLU- 54 - HD3 LYS+ 63 16.68 +/- 4.36 0.301% * 0.0773% (0.55 1.0 1.00 0.02 0.02) = 0.001% HA PRO 59 - HB2 GLU- 75 15.91 +/- 6.09 1.163% * 0.0173% (0.12 1.0 1.00 0.02 0.23) = 0.001% HA ASN 119 - HD3 LYS+ 63 17.42 +/- 6.99 0.748% * 0.0266% (0.19 1.0 1.00 0.02 0.02) = 0.001% T HA GLU- 107 - HB2 GLU- 10 29.35 +/- 8.26 0.071% * 0.2732% (0.20 1.0 10.00 0.02 0.02) = 0.001% HA GLU- 54 - HB3 GLN 102 17.22 +/- 4.48 0.283% * 0.0666% (0.48 1.0 1.00 0.02 0.02) = 0.001% HA GLU- 109 - HB2 GLU- 75 15.43 +/- 5.73 0.741% * 0.0253% (0.18 1.0 1.00 0.02 0.02) = 0.001% HA GLU- 109 - HB2 GLU- 10 26.70 +/- 7.93 0.180% * 0.0837% (0.60 1.0 1.00 0.02 0.02) = 0.001% T HA GLU- 107 - HB2 GLU- 75 17.70 +/- 4.42 0.175% * 0.0826% (0.06 1.0 10.00 0.02 0.02) = 0.001% T HA GLU- 56 - HB2 GLU- 10 26.36 +/- 6.11 0.058% * 0.2461% (0.18 1.0 10.00 0.02 0.02) = 0.001% HA GLU- 107 - HB3 GLN 102 13.70 +/- 3.24 0.619% * 0.0229% (0.16 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 108 - HB3 ARG+ 53 21.55 +/- 5.99 0.279% * 0.0464% (0.33 1.0 1.00 0.02 0.02) = 0.001% HB3 SER 49 - HB3 ARG+ 53 12.17 +/- 2.23 0.518% * 0.0243% (0.17 1.0 1.00 0.02 0.02) = 0.001% HA ALA 42 - HB3 GLN 102 18.44 +/- 3.89 0.168% * 0.0736% (0.53 1.0 1.00 0.02 0.02) = 0.000% HA ALA 42 - HB2 GLU- 75 14.17 +/- 3.21 0.465% * 0.0265% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 49 - HB2 GLU- 75 16.15 +/- 3.67 0.968% * 0.0126% (0.09 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 109 - HB3 ARG+ 53 21.93 +/- 6.24 0.245% * 0.0490% (0.35 1.0 1.00 0.02 0.02) = 0.000% HA ASN 119 - HB3 GLN 102 21.24 +/- 6.36 0.498% * 0.0229% (0.16 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 107 - HD3 LYS+ 63 18.85 +/- 6.45 0.420% * 0.0266% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 82 - HB3 ARG+ 53 20.59 +/- 7.04 0.855% * 0.0129% (0.09 1.0 1.00 0.02 0.02) = 0.000% HA ASN 76 - HD3 LYS+ 63 17.49 +/- 4.35 0.369% * 0.0294% (0.21 1.0 1.00 0.02 0.02) = 0.000% HA SER 49 - HB2 GLU- 75 15.89 +/- 3.88 0.386% * 0.0268% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 18 - HD3 LYS+ 63 20.47 +/- 4.07 0.114% * 0.0860% (0.62 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 54 - HB2 GLU- 10 26.50 +/- 7.41 0.121% * 0.0794% (0.57 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 56 - HB3 GLN 102 15.71 +/- 4.24 0.436% * 0.0207% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 54 - HB2 GLU- 75 19.95 +/- 7.10 0.363% * 0.0240% (0.17 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 12 - HB3 ARG+ 53 26.03 +/- 6.40 0.220% * 0.0356% (0.26 1.0 1.00 0.02 0.02) = 0.000% HA PRO 59 - HB2 GLU- 10 25.14 +/- 5.73 0.128% * 0.0573% (0.41 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 107 - HB3 ARG+ 53 22.63 +/- 6.46 0.393% * 0.0160% (0.11 1.0 1.00 0.02 0.02) = 0.000% HA SER 49 - HB2 GLU- 10 23.35 +/- 4.76 0.070% * 0.0885% (0.64 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 18 - HB3 ARG+ 53 20.46 +/- 2.99 0.101% * 0.0517% (0.37 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 18 - HB3 GLN 102 21.37 +/- 1.89 0.070% * 0.0741% (0.53 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 10 - HD3 LYS+ 63 26.84 +/- 6.52 0.063% * 0.0773% (0.55 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 10 - HB3 ARG+ 53 25.60 +/- 6.55 0.102% * 0.0464% (0.33 1.0 1.00 0.02 0.02) = 0.000% HA ASN 76 - HB3 ARG+ 53 19.95 +/- 6.45 0.252% * 0.0177% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 12 - HD3 LYS+ 63 26.87 +/- 6.43 0.069% * 0.0592% (0.42 1.0 1.00 0.02 0.02) = 0.000% HA ALA 11 - HB3 ARG+ 53 25.78 +/- 6.40 0.173% * 0.0213% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA ASN 119 - HB3 ARG+ 53 22.12 +/- 6.37 0.228% * 0.0160% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 49 - HB2 GLU- 10 24.09 +/- 5.20 0.080% * 0.0416% (0.30 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 82 - HD3 LYS+ 63 19.52 +/- 5.35 0.153% * 0.0215% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 82 - HB3 GLN 102 21.70 +/- 6.63 0.168% * 0.0185% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 10 - HB3 GLN 102 29.08 +/- 4.47 0.036% * 0.0666% (0.48 1.0 1.00 0.02 0.02) = 0.000% HA ALA 11 - HB2 GLU- 75 19.80 +/- 5.45 0.194% * 0.0110% (0.08 1.0 1.00 0.02 0.02) = 0.000% HA ALA 11 - HD3 LYS+ 63 27.41 +/- 6.24 0.054% * 0.0354% (0.25 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 12 - HB3 GLN 102 29.48 +/- 3.30 0.028% * 0.0510% (0.37 1.0 1.00 0.02 0.02) = 0.000% HA ALA 11 - HB3 GLN 102 29.48 +/- 3.94 0.030% * 0.0305% (0.22 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 2188 (3.20, 3.20, 30.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2196 (3.02, 3.02, 30.54 ppm): 1 diagonal assignment: HB3 HIS+ 14 - HB3 HIS+ 14 (0.86) kept Peak 2211 (2.24, 2.01, 30.52 ppm): 76 chemical-shift based assignments, quality = 0.702, support = 2.55, residual support = 13.2: O HG3 GLU- 10 - HB3 GLU- 10 2.60 +/- 0.30 27.812% * 65.7238% (0.84 10.0 2.68 16.68) = 70.515% kept O HG3 GLU- 107 - HB3 GLU- 107 2.63 +/- 0.23 26.662% * 28.2549% (0.36 10.0 2.24 4.77) = 29.061% kept HG2 PRO 112 - HB3 GLU- 75 8.93 +/- 5.33 6.889% * 0.9754% (0.19 1.0 1.34 4.95) = 0.259% kept HG3 GLU- 109 - HB3 GLU- 107 7.63 +/- 1.48 1.456% * 1.9587% (0.81 1.0 0.62 0.02) = 0.110% kept HB3 PRO 35 - HB3 GLU- 10 12.85 +/- 5.55 4.550% * 0.0605% (0.78 1.0 0.02 0.02) = 0.011% HA1 GLY 58 - HB3 GLU- 75 14.90 +/- 5.52 0.599% * 0.4339% (0.08 1.0 1.46 0.96) = 0.010% HB3 ASN 15 - HB2 HIS+ 14 6.04 +/- 0.81 2.529% * 0.0596% (0.77 1.0 0.02 4.77) = 0.006% HB3 ASN 15 - HB3 GLU- 10 8.79 +/- 3.09 2.059% * 0.0580% (0.75 1.0 0.02 0.02) = 0.005% HG3 GLU- 18 - HB3 GLU- 10 11.89 +/- 4.51 1.662% * 0.0421% (0.54 1.0 0.02 0.02) = 0.003% HG3 GLN 16 - HB2 HIS+ 14 6.11 +/- 2.10 6.965% * 0.0097% (0.12 1.0 0.02 0.37) = 0.003% HG3 GLU- 10 - HB2 HIS+ 14 10.20 +/- 2.82 0.893% * 0.0675% (0.87 1.0 0.02 0.02) = 0.002% HG3 GLU- 18 - HB2 HIS+ 14 9.92 +/- 3.12 0.933% * 0.0433% (0.56 1.0 0.02 0.02) = 0.002% HB3 PRO 35 - HB2 HIS+ 14 12.93 +/- 3.91 0.511% * 0.0622% (0.80 1.0 0.02 0.02) = 0.001% HB2 GLU- 50 - HB3 GLU- 107 17.99 +/- 6.09 0.757% * 0.0396% (0.51 1.0 0.02 0.02) = 0.001% HG2 PRO 112 - HB3 GLU- 107 13.83 +/- 2.78 0.332% * 0.0751% (0.96 1.0 0.02 0.02) = 0.001% HG3 GLU- 109 - HB3 GLU- 10 26.55 +/- 8.35 0.288% * 0.0580% (0.75 1.0 0.02 0.02) = 0.001% HG3 GLN 102 - HB3 GLU- 107 13.43 +/- 2.55 0.299% * 0.0547% (0.70 1.0 0.02 0.02) = 0.001% HG2 PRO 112 - HB2 HIS+ 14 20.76 +/- 6.87 0.228% * 0.0712% (0.91 1.0 0.02 0.02) = 0.001% HB3 PRO 52 - HB3 GLU- 107 22.17 +/- 6.89 0.247% * 0.0653% (0.84 1.0 0.02 0.02) = 0.001% HG2 GLU- 64 - HB3 GLU- 75 13.79 +/- 4.60 1.323% * 0.0112% (0.14 1.0 0.02 0.02) = 0.001% HG3 GLU- 56 - HB3 GLU- 75 19.30 +/- 6.65 0.915% * 0.0143% (0.18 1.0 0.02 0.02) = 0.001% HG3 GLN 16 - HB3 GLU- 10 9.15 +/- 2.62 1.261% * 0.0094% (0.12 1.0 0.02 0.25) = 0.000% HG2 PRO 112 - HB3 GLU- 10 22.40 +/- 6.77 0.148% * 0.0693% (0.89 1.0 0.02 0.02) = 0.000% HG3 MET 97 - HB3 GLU- 107 21.30 +/- 6.13 0.329% * 0.0310% (0.40 1.0 0.02 0.02) = 0.000% HG2 GLU- 56 - HB3 GLU- 75 19.41 +/- 6.69 0.755% * 0.0134% (0.17 1.0 0.02 0.02) = 0.000% HG3 MET 97 - HB3 GLU- 10 17.65 +/- 5.37 0.337% * 0.0286% (0.37 1.0 0.02 0.02) = 0.000% HG2 GLU- 64 - HB3 GLU- 107 17.53 +/- 5.70 0.156% * 0.0577% (0.74 1.0 0.02 0.02) = 0.000% HG3 GLU- 64 - HB3 GLU- 75 13.84 +/- 4.56 1.228% * 0.0064% (0.08 1.0 0.02 0.02) = 0.000% HG3 GLN 102 - HB3 GLU- 75 17.16 +/- 6.13 0.721% * 0.0106% (0.14 1.0 0.02 0.55) = 0.000% HG3 MET 97 - HB2 HIS+ 14 16.73 +/- 3.59 0.225% * 0.0293% (0.38 1.0 0.02 0.02) = 0.000% HG3 GLU- 64 - HB3 GLU- 107 17.32 +/- 5.39 0.158% * 0.0332% (0.43 1.0 0.02 0.02) = 0.000% HG3 GLU- 109 - HB2 HIS+ 14 25.66 +/- 7.80 0.080% * 0.0596% (0.77 1.0 0.02 0.02) = 0.000% HG3 GLU- 18 - HB3 GLU- 75 14.23 +/- 4.78 0.526% * 0.0088% (0.11 1.0 0.02 0.02) = 0.000% HG3 MET 126 - HB3 GLU- 107 22.83 +/- 7.21 0.198% * 0.0232% (0.30 1.0 0.02 0.02) = 0.000% HB2 GLU- 50 - HB2 HIS+ 14 23.07 +/- 5.57 0.121% * 0.0375% (0.48 1.0 0.02 0.02) = 0.000% HG3 GLN 16 - HB3 GLU- 75 14.56 +/- 5.98 2.092% * 0.0020% (0.03 1.0 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 HIS+ 14 25.95 +/- 6.68 0.062% * 0.0619% (0.79 1.0 0.02 0.02) = 0.000% HB3 ASN 15 - HB3 GLU- 75 16.07 +/- 5.22 0.309% * 0.0122% (0.16 1.0 0.02 0.02) = 0.000% HG3 GLU- 109 - HB3 GLU- 75 15.89 +/- 6.15 0.306% * 0.0122% (0.16 1.0 0.02 0.02) = 0.000% HG3 GLU- 10 - HB3 GLU- 107 30.22 +/- 8.14 0.052% * 0.0712% (0.91 1.0 0.02 0.02) = 0.000% HG3 GLU- 56 - HB3 GLU- 10 26.66 +/- 7.05 0.054% * 0.0681% (0.87 1.0 0.02 0.02) = 0.000% HG3 GLU- 56 - HB3 GLU- 107 24.37 +/- 5.40 0.047% * 0.0738% (0.95 1.0 0.02 0.02) = 0.000% HG2 GLU- 56 - HB3 GLU- 10 26.89 +/- 7.03 0.051% * 0.0641% (0.82 1.0 0.02 0.02) = 0.000% HB3 PRO 52 - HB3 GLU- 10 26.44 +/- 7.20 0.053% * 0.0603% (0.77 1.0 0.02 0.02) = 0.000% HG2 GLU- 56 - HB3 GLU- 107 24.21 +/- 5.01 0.045% * 0.0695% (0.89 1.0 0.02 0.02) = 0.000% HB3 PRO 52 - HB3 GLU- 75 19.37 +/- 6.41 0.245% * 0.0126% (0.16 1.0 0.02 0.02) = 0.000% HB3 PRO 35 - HB3 GLU- 75 17.34 +/- 3.86 0.239% * 0.0127% (0.16 1.0 0.02 0.02) = 0.000% HG3 GLU- 18 - HB3 GLU- 107 23.85 +/- 5.13 0.065% * 0.0457% (0.59 1.0 0.02 0.02) = 0.000% HB3 ASN 15 - HB3 GLU- 107 27.21 +/- 6.16 0.045% * 0.0629% (0.81 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HB3 GLU- 107 19.68 +/- 4.61 0.091% * 0.0308% (0.40 1.0 0.02 0.02) = 0.000% HG3 GLU- 56 - HB2 HIS+ 14 26.41 +/- 5.83 0.040% * 0.0700% (0.90 1.0 0.02 0.02) = 0.000% HG3 GLU- 54 - HB3 GLU- 107 24.82 +/- 6.69 0.116% * 0.0232% (0.30 1.0 0.02 0.02) = 0.000% HG2 GLU- 64 - HB2 HIS+ 14 23.47 +/- 5.01 0.048% * 0.0547% (0.70 1.0 0.02 0.02) = 0.000% HB2 GLU- 50 - HB3 GLU- 10 23.91 +/- 5.78 0.070% * 0.0366% (0.47 1.0 0.02 0.02) = 0.000% HG2 GLU- 56 - HB2 HIS+ 14 26.62 +/- 5.83 0.037% * 0.0659% (0.85 1.0 0.02 0.02) = 0.000% HG2 GLU- 64 - HB3 GLU- 10 25.06 +/- 5.19 0.042% * 0.0533% (0.68 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HB2 HIS+ 14 23.03 +/- 4.67 0.075% * 0.0292% (0.37 1.0 0.02 0.02) = 0.000% HG3 GLU- 54 - HB2 HIS+ 14 26.53 +/- 6.97 0.098% * 0.0220% (0.28 1.0 0.02 0.02) = 0.000% HG3 GLU- 54 - HB3 GLU- 10 26.90 +/- 7.11 0.099% * 0.0214% (0.28 1.0 0.02 0.02) = 0.000% HB3 PRO 35 - HB3 GLU- 107 28.30 +/- 4.95 0.030% * 0.0656% (0.84 1.0 0.02 0.02) = 0.000% HG3 GLU- 10 - HB3 GLU- 75 19.90 +/- 5.21 0.129% * 0.0138% (0.18 1.0 0.02 0.02) = 0.000% HB2 GLU- 50 - HB3 GLU- 75 15.90 +/- 3.65 0.201% * 0.0077% (0.10 1.0 0.02 0.02) = 0.000% HG3 MET 126 - HB3 GLU- 10 28.91 +/- 9.88 0.071% * 0.0214% (0.28 1.0 0.02 0.02) = 0.000% HG3 GLU- 64 - HB2 HIS+ 14 23.50 +/- 4.93 0.048% * 0.0315% (0.40 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HB3 GLU- 10 23.77 +/- 4.86 0.053% * 0.0284% (0.36 1.0 0.02 0.02) = 0.000% HG3 MET 97 - HB3 GLU- 75 14.32 +/- 3.04 0.226% * 0.0060% (0.08 1.0 0.02 0.02) = 0.000% HG3 GLU- 64 - HB3 GLU- 10 25.07 +/- 5.05 0.042% * 0.0306% (0.39 1.0 0.02 0.02) = 0.000% HG3 GLN 102 - HB2 HIS+ 14 28.20 +/- 3.51 0.024% * 0.0518% (0.67 1.0 0.02 0.02) = 0.000% HG3 GLN 102 - HB3 GLU- 10 28.99 +/- 3.90 0.023% * 0.0505% (0.65 1.0 0.02 0.02) = 0.000% HG3 GLU- 107 - HB3 GLU- 10 29.89 +/- 7.70 0.042% * 0.0261% (0.33 1.0 0.02 0.02) = 0.000% HG3 GLU- 54 - HB3 GLU- 75 20.68 +/- 6.71 0.232% * 0.0045% (0.06 1.0 0.02 0.02) = 0.000% HG3 MET 126 - HB2 HIS+ 14 27.84 +/- 8.22 0.046% * 0.0220% (0.28 1.0 0.02 0.02) = 0.000% HG3 GLU- 107 - HB2 HIS+ 14 28.80 +/- 6.85 0.034% * 0.0268% (0.34 1.0 0.02 0.02) = 0.000% HG3 GLU- 107 - HB3 GLU- 75 18.37 +/- 4.09 0.106% * 0.0055% (0.07 1.0 0.02 0.02) = 0.000% HG3 MET 126 - HB3 GLU- 75 17.74 +/- 3.03 0.117% * 0.0045% (0.06 1.0 0.02 0.02) = 0.000% HG3 GLN 16 - HB3 GLU- 107 25.85 +/- 5.72 0.043% * 0.0102% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.00 A, kept. Peak 2212 (2.22, 1.92, 30.53 ppm): 108 chemical-shift based assignments, quality = 0.417, support = 3.05, residual support = 25.5: O HG3 GLN 102 - HB3 GLN 102 2.63 +/- 0.23 16.572% * 41.1338% (0.51 10.0 3.64 36.29) = 46.842% kept O HG3 GLU- 10 - HB2 GLU- 10 2.66 +/- 0.26 15.858% * 32.8073% (0.41 10.0 2.28 16.68) = 35.751% kept O HG3 GLU- 109 - HB3 GLU- 109 2.67 +/- 0.23 15.675% * 14.0674% (0.17 10.0 3.25 16.34) = 15.153% kept HG2 PRO 112 - HB2 GLU- 75 8.99 +/- 5.29 7.211% * 2.6377% (0.32 1.0 2.03 4.95) = 1.307% kept HB3 PRO 52 - HB3 ARG+ 53 5.59 +/- 1.16 2.402% * 1.9268% (0.19 1.0 2.46 9.77) = 0.318% kept HG2 PRO 112 - HD3 LYS+ 63 14.28 +/- 6.21 5.023% * 0.8090% (0.45 1.0 0.44 0.47) = 0.279% kept HG2 GLU- 64 - HB3 GLN 102 13.31 +/- 6.67 1.135% * 1.8826% (0.44 1.0 1.05 0.43) = 0.147% kept HG3 GLU- 64 - HD3 LYS+ 63 7.10 +/- 1.10 0.984% * 0.9751% (0.25 1.0 0.96 21.34) = 0.066% HG2 GLU- 64 - HD3 LYS+ 63 7.64 +/- 0.92 0.770% * 1.1643% (0.39 1.0 0.73 21.34) = 0.062% HA1 GLY 58 - HB3 ARG+ 53 9.13 +/- 2.50 1.025% * 0.2072% (0.08 1.0 0.65 0.02) = 0.015% HA1 GLY 58 - HD3 LYS+ 63 11.51 +/- 2.73 1.333% * 0.0808% (0.17 1.0 0.11 0.02) = 0.007% HG3 GLU- 18 - HB2 GLU- 10 12.21 +/- 4.82 1.160% * 0.0668% (0.83 1.0 0.02 0.02) = 0.005% HB3 PRO 35 - HB2 GLU- 10 13.26 +/- 5.71 1.031% * 0.0555% (0.69 1.0 0.02 0.02) = 0.004% HG3 GLU- 109 - HD3 LYS+ 63 17.90 +/- 6.45 1.489% * 0.0353% (0.44 1.0 0.02 0.02) = 0.004% HA1 GLY 58 - HB3 GLN 102 12.18 +/- 3.74 3.120% * 0.0159% (0.20 1.0 0.02 0.02) = 0.003% HG2 PRO 112 - HB3 GLN 102 15.11 +/- 5.84 0.824% * 0.0412% (0.51 1.0 0.02 0.02) = 0.002% HB2 GLU- 50 - HB3 GLN 102 12.04 +/- 4.10 0.846% * 0.0398% (0.49 1.0 0.02 0.02) = 0.002% HB3 ASN 15 - HB2 GLU- 10 9.07 +/- 3.23 1.308% * 0.0230% (0.28 1.0 0.02 0.02) = 0.002% HG3 GLN 16 - HB2 GLU- 10 9.48 +/- 3.08 0.768% * 0.0355% (0.44 1.0 0.02 0.25) = 0.002% HG2 GLU- 56 - HD3 LYS+ 63 14.44 +/- 5.34 1.603% * 0.0164% (0.20 1.0 0.02 0.02) = 0.002% HG3 GLN 16 - HB2 GLU- 75 14.48 +/- 6.09 1.693% * 0.0137% (0.17 1.0 0.02 0.02) = 0.002% HG3 GLN 102 - HD3 LYS+ 63 13.51 +/- 5.47 0.616% * 0.0365% (0.45 1.0 0.02 0.02) = 0.002% HG2 GLU- 64 - HB2 GLU- 75 13.89 +/- 4.64 0.937% * 0.0226% (0.28 1.0 0.02 0.02) = 0.001% HG3 MET 97 - HB2 GLU- 10 17.82 +/- 5.81 0.334% * 0.0604% (0.75 1.0 0.02 0.02) = 0.001% HG3 GLU- 64 - HB3 GLN 102 12.92 +/- 6.21 0.847% * 0.0228% (0.28 1.0 0.02 0.43) = 0.001% HG2 GLU- 64 - HB3 ARG+ 53 16.10 +/- 4.63 1.214% * 0.0144% (0.18 1.0 0.02 0.02) = 0.001% HB2 GLU- 50 - HD3 LYS+ 63 10.55 +/- 2.62 0.494% * 0.0353% (0.44 1.0 0.02 0.02) = 0.001% HG3 GLU- 56 - HD3 LYS+ 63 14.57 +/- 5.31 0.621% * 0.0207% (0.26 1.0 0.02 0.02) = 0.001% HB3 PRO 52 - HD3 LYS+ 63 14.80 +/- 4.37 0.303% * 0.0346% (0.43 1.0 0.02 0.02) = 0.001% HG3 GLN 102 - HB2 GLU- 75 17.38 +/- 6.01 0.391% * 0.0260% (0.32 1.0 0.02 0.55) = 0.001% HG3 MET 97 - HD3 LYS+ 63 19.24 +/- 4.38 0.300% * 0.0328% (0.41 1.0 0.02 0.02) = 0.001% HG2 PRO 112 - HB3 ARG+ 53 18.42 +/- 6.65 0.592% * 0.0166% (0.20 1.0 0.02 0.02) = 0.001% HG3 GLU- 56 - HB3 ARG+ 53 8.63 +/- 2.27 0.972% * 0.0094% (0.12 1.0 0.02 0.02) = 0.001% HG3 GLU- 64 - HB2 GLU- 75 13.92 +/- 4.55 0.605% * 0.0144% (0.18 1.0 0.02 0.02) = 0.001% HG3 GLU- 109 - HB3 GLN 102 15.04 +/- 4.01 0.218% * 0.0398% (0.49 1.0 0.02 0.02) = 0.001% HB3 PRO 52 - HB3 GLN 102 15.92 +/- 4.83 0.213% * 0.0390% (0.48 1.0 0.02 0.02) = 0.001% HG3 GLU- 18 - HB2 GLU- 75 14.10 +/- 4.85 0.304% * 0.0258% (0.32 1.0 0.02 0.02) = 0.001% HA1 GLY 58 - HB2 GLU- 75 14.97 +/- 5.80 0.725% * 0.0100% (0.12 1.0 0.02 0.96) = 0.000% HG3 GLU- 56 - HB2 GLU- 75 19.70 +/- 6.48 0.459% * 0.0147% (0.18 1.0 0.02 0.02) = 0.000% HG3 GLU- 109 - HB2 GLU- 10 26.69 +/- 8.44 0.103% * 0.0650% (0.81 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 GLU- 109 9.56 +/- 1.45 0.453% * 0.0146% (0.18 1.0 0.02 0.02) = 0.000% HG2 GLU- 56 - HB2 GLU- 75 19.78 +/- 6.56 0.551% * 0.0117% (0.14 1.0 0.02 0.02) = 0.000% HG3 GLN 102 - HB3 ARG+ 53 15.60 +/- 4.99 0.365% * 0.0165% (0.20 1.0 0.02 0.02) = 0.000% HG2 GLU- 56 - HB3 ARG+ 53 8.40 +/- 2.00 0.790% * 0.0074% (0.09 1.0 0.02 0.02) = 0.000% HG3 GLU- 109 - HB2 GLU- 75 15.89 +/- 5.91 0.184% * 0.0251% (0.31 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - HB2 GLU- 10 22.65 +/- 6.82 0.063% * 0.0674% (0.83 1.0 0.02 0.02) = 0.000% HG3 GLU- 64 - HB3 ARG+ 53 15.52 +/- 4.20 0.454% * 0.0092% (0.11 1.0 0.02 0.02) = 0.000% HG3 GLU- 56 - HB3 GLN 102 16.70 +/- 4.67 0.174% * 0.0233% (0.29 1.0 0.02 0.02) = 0.000% HB2 GLU- 50 - HB3 ARG+ 53 10.89 +/- 1.22 0.251% * 0.0160% (0.20 1.0 0.02 0.02) = 0.000% HG3 GLU- 64 - HB3 GLU- 109 16.08 +/- 4.94 0.435% * 0.0081% (0.10 1.0 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 GLU- 75 19.58 +/- 6.48 0.140% * 0.0246% (0.30 1.0 0.02 0.02) = 0.000% HB2 GLU- 50 - HB2 GLU- 75 16.00 +/- 3.75 0.128% * 0.0251% (0.31 1.0 0.02 0.02) = 0.000% HG3 GLN 16 - HD3 LYS+ 63 21.93 +/- 6.11 0.161% * 0.0193% (0.24 1.0 0.02 0.02) = 0.000% HG3 MET 126 - HB3 GLU- 109 19.97 +/- 7.19 0.254% * 0.0117% (0.14 1.0 0.02 0.02) = 0.000% HG2 GLU- 64 - HB3 GLU- 109 16.21 +/- 5.23 0.227% * 0.0127% (0.16 1.0 0.02 0.02) = 0.000% HG3 MET 97 - HB3 GLN 102 16.57 +/- 1.74 0.077% * 0.0370% (0.46 1.0 0.02 0.02) = 0.000% HG3 MET 97 - HB2 GLU- 75 14.57 +/- 2.36 0.122% * 0.0233% (0.29 1.0 0.02 0.02) = 0.000% HG3 GLU- 18 - HD3 LYS+ 63 20.29 +/- 4.49 0.078% * 0.0363% (0.45 1.0 0.02 0.02) = 0.000% HG2 GLU- 56 - HB3 GLN 102 16.35 +/- 4.48 0.148% * 0.0185% (0.23 1.0 0.02 0.02) = 0.000% HB2 GLU- 50 - HB2 GLU- 10 24.15 +/- 6.04 0.040% * 0.0650% (0.81 1.0 0.02 0.02) = 0.000% HG3 MET 126 - HB2 GLU- 10 29.08 +/- 9.89 0.042% * 0.0540% (0.67 1.0 0.02 0.02) = 0.000% HB3 ASN 15 - HB2 GLU- 75 15.93 +/- 5.38 0.244% * 0.0089% (0.11 1.0 0.02 0.02) = 0.000% HB3 PRO 35 - HB2 GLU- 75 17.30 +/- 3.62 0.098% * 0.0214% (0.27 1.0 0.02 0.02) = 0.000% HB2 GLU- 50 - HB3 GLU- 109 17.37 +/- 5.56 0.141% * 0.0141% (0.17 1.0 0.02 0.02) = 0.000% HG3 GLN 102 - HB3 GLU- 109 15.31 +/- 3.88 0.136% * 0.0145% (0.18 1.0 0.02 0.02) = 0.000% HG3 MET 97 - HB3 GLU- 109 19.92 +/- 5.85 0.148% * 0.0131% (0.16 1.0 0.02 0.02) = 0.000% HG2 GLU- 64 - HB2 GLU- 10 25.14 +/- 5.61 0.028% * 0.0587% (0.73 1.0 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 GLU- 10 26.70 +/- 7.25 0.026% * 0.0638% (0.79 1.0 0.02 0.02) = 0.000% HB3 PRO 52 - HB3 GLU- 109 22.04 +/- 6.76 0.113% * 0.0138% (0.17 1.0 0.02 0.02) = 0.000% HG3 MET 126 - HB2 GLU- 75 17.92 +/- 3.14 0.074% * 0.0208% (0.26 1.0 0.02 0.02) = 0.000% HB3 PRO 35 - HD3 LYS+ 63 22.63 +/- 4.78 0.047% * 0.0302% (0.37 1.0 0.02 0.02) = 0.000% HG3 GLU- 18 - HB3 GLN 102 21.40 +/- 2.79 0.035% * 0.0409% (0.51 1.0 0.02 0.02) = 0.000% HG3 GLU- 10 - HB2 GLU- 75 19.90 +/- 5.35 0.107% * 0.0127% (0.16 1.0 0.02 0.02) = 0.000% HG3 GLU- 109 - HB3 ARG+ 53 22.31 +/- 6.36 0.078% * 0.0160% (0.20 1.0 0.02 0.02) = 0.000% HG3 GLU- 18 - HB3 GLU- 109 21.19 +/- 5.52 0.085% * 0.0144% (0.18 1.0 0.02 0.02) = 0.000% HG3 MET 126 - HD3 LYS+ 63 24.69 +/- 6.50 0.039% * 0.0293% (0.36 1.0 0.02 0.02) = 0.000% HB3 ASN 15 - HD3 LYS+ 63 23.24 +/- 6.28 0.091% * 0.0125% (0.15 1.0 0.02 0.02) = 0.000% HG3 GLU- 56 - HB2 GLU- 10 26.80 +/- 7.09 0.027% * 0.0382% (0.47 1.0 0.02 0.02) = 0.000% HG3 MET 126 - HB3 GLN 102 27.11 +/- 6.26 0.029% * 0.0330% (0.41 1.0 0.02 0.02) = 0.000% HG3 GLN 102 - HB2 GLU- 10 29.06 +/- 4.31 0.014% * 0.0673% (0.83 1.0 0.02 0.02) = 0.000% HG3 GLU- 64 - HB2 GLU- 10 25.15 +/- 5.41 0.025% * 0.0373% (0.46 1.0 0.02 0.02) = 0.000% HG3 MET 97 - HB3 ARG+ 53 19.09 +/- 2.48 0.053% * 0.0149% (0.18 1.0 0.02 0.02) = 0.000% HG3 GLU- 18 - HB3 ARG+ 53 20.77 +/- 3.11 0.048% * 0.0164% (0.20 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HB2 GLU- 10 23.96 +/- 4.85 0.029% * 0.0260% (0.32 1.0 0.02 0.02) = 0.000% HG2 GLU- 56 - HB2 GLU- 10 27.07 +/- 7.00 0.025% * 0.0302% (0.37 1.0 0.02 0.02) = 0.000% HB3 PRO 35 - HB3 GLN 102 25.22 +/- 2.70 0.021% * 0.0340% (0.42 1.0 0.02 0.02) = 0.000% HB3 PRO 35 - HB3 ARG+ 53 23.33 +/- 5.04 0.050% * 0.0136% (0.17 1.0 0.02 0.02) = 0.000% HG3 GLU- 10 - HB3 GLU- 109 26.83 +/- 8.91 0.093% * 0.0071% (0.09 1.0 0.02 0.02) = 0.000% HG3 GLN 16 - HB3 GLU- 109 22.46 +/- 6.83 0.085% * 0.0077% (0.09 1.0 0.02 0.02) = 0.000% HG3 GLN 16 - HB3 GLN 102 24.62 +/- 3.28 0.025% * 0.0217% (0.27 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HB3 GLU- 109 19.25 +/- 4.56 0.091% * 0.0056% (0.07 1.0 0.02 0.02) = 0.000% HG3 GLU- 10 - HD3 LYS+ 63 26.67 +/- 6.80 0.029% * 0.0178% (0.22 1.0 0.02 0.02) = 0.000% HG2 MET 126 - HB2 GLU- 10 29.60 +/- 9.62 0.035% * 0.0133% (0.17 1.0 0.02 0.02) = 0.000% HG2 MET 126 - HB3 GLU- 109 20.46 +/- 7.00 0.162% * 0.0029% (0.04 1.0 0.02 0.02) = 0.000% HG3 GLN 16 - HB3 ARG+ 53 22.63 +/- 5.36 0.045% * 0.0087% (0.11 1.0 0.02 0.02) = 0.000% HB3 PRO 35 - HB3 GLU- 109 24.93 +/- 5.27 0.031% * 0.0120% (0.15 1.0 0.02 0.02) = 0.000% HG2 MET 126 - HB2 GLU- 75 18.44 +/- 2.77 0.059% * 0.0052% (0.06 1.0 0.02 0.02) = 0.000% HG3 MET 126 - HB3 ARG+ 53 29.54 +/- 7.29 0.022% * 0.0133% (0.16 1.0 0.02 0.02) = 0.000% HB3 ASN 15 - HB3 GLN 102 25.69 +/- 3.78 0.021% * 0.0141% (0.17 1.0 0.02 0.02) = 0.000% HG2 MET 126 - HD3 LYS+ 63 25.19 +/- 6.84 0.039% * 0.0072% (0.09 1.0 0.02 0.02) = 0.000% HG3 GLU- 10 - HB3 GLN 102 28.96 +/- 4.34 0.014% * 0.0201% (0.25 1.0 0.02 0.02) = 0.000% HG3 GLU- 10 - HB3 ARG+ 53 25.53 +/- 6.41 0.031% * 0.0081% (0.10 1.0 0.02 0.02) = 0.000% HG2 MET 126 - HB3 GLN 102 27.38 +/- 6.67 0.031% * 0.0082% (0.10 1.0 0.02 0.02) = 0.000% HG3 GLU- 56 - HB3 GLU- 109 24.07 +/- 4.80 0.030% * 0.0083% (0.10 1.0 0.02 0.02) = 0.000% HB3 ASN 15 - HB3 GLU- 109 23.77 +/- 7.10 0.049% * 0.0050% (0.06 1.0 0.02 0.02) = 0.000% HG2 GLU- 56 - HB3 GLU- 109 23.99 +/- 4.56 0.030% * 0.0065% (0.08 1.0 0.02 0.02) = 0.000% HB3 ASN 15 - HB3 ARG+ 53 23.80 +/- 4.18 0.028% * 0.0056% (0.07 1.0 0.02 0.02) = 0.000% HG2 MET 126 - HB3 ARG+ 53 29.93 +/- 7.50 0.024% * 0.0033% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 2.60 A violated in 0 structures by 0.00 A, kept. Peak 2222 (1.97, 2.01, 30.52 ppm): 40 chemical-shift based assignments, quality = 0.175, support = 2.11, residual support = 12.4: O HB2 GLU- 75 - HB3 GLU- 75 1.75 +/- 0.00 74.002% * 7.1828% (0.04 10.0 1.00 2.10 15.64) = 69.080% kept T HB2 LYS+ 108 - HB3 GLU- 107 5.52 +/- 0.63 2.664% * 81.1735% (0.47 1.0 10.00 2.24 5.37) = 28.104% kept HB VAL 13 - HB2 HIS+ 14 5.87 +/- 0.86 2.477% * 4.9003% (0.70 1.0 1.00 0.81 2.13) = 1.577% kept HG2 PRO 112 - HB3 GLU- 75 8.93 +/- 5.33 6.262% * 0.9653% (0.08 1.0 1.00 1.34 4.95) = 0.786% kept HB3 GLU- 109 - HB3 GLU- 107 7.92 +/- 1.23 1.010% * 1.8633% (0.84 1.0 1.00 0.26 0.02) = 0.245% kept HB VAL 73 - HB3 GLU- 75 7.32 +/- 1.76 2.491% * 0.3128% (0.18 1.0 1.00 0.20 0.02) = 0.101% kept HB VAL 13 - HB3 GLU- 10 8.57 +/- 2.00 1.423% * 0.1179% (0.68 1.0 1.00 0.02 0.02) = 0.022% HG3 PRO 104 - HB3 GLU- 107 10.13 +/- 2.11 0.746% * 0.1578% (0.91 1.0 1.00 0.02 0.02) = 0.015% HG3 PRO 116 - HB3 GLU- 10 22.36 +/- 8.85 0.612% * 0.1120% (0.65 1.0 1.00 0.02 0.02) = 0.009% HG3 PRO 116 - HB3 GLU- 75 13.35 +/- 4.27 2.124% * 0.0234% (0.14 1.0 1.00 0.02 0.02) = 0.006% HG3 PRO 116 - HB2 HIS+ 14 20.40 +/- 9.24 0.396% * 0.1150% (0.67 1.0 1.00 0.02 0.02) = 0.006% T HB2 LYS+ 108 - HB3 GLU- 10 27.76 +/- 7.16 0.057% * 0.7506% (0.43 1.0 10.00 0.02 0.02) = 0.006% HB VAL 73 - HB3 GLU- 107 19.21 +/- 5.81 0.197% * 0.1635% (0.95 1.0 1.00 0.02 0.02) = 0.004% HB VAL 73 - HB3 GLU- 10 20.35 +/- 7.25 0.209% * 0.1512% (0.88 1.0 1.00 0.02 0.02) = 0.004% T HB2 LYS+ 108 - HB3 GLU- 75 16.08 +/- 4.35 0.168% * 0.1570% (0.09 1.0 10.00 0.02 0.02) = 0.003% HB VAL 73 - HB2 HIS+ 14 20.09 +/- 6.87 0.167% * 0.1552% (0.90 1.0 1.00 0.02 0.02) = 0.003% HB3 GLU- 109 - HB3 GLU- 10 26.39 +/- 8.42 0.172% * 0.1338% (0.77 1.0 1.00 0.02 0.02) = 0.003% HG2 PRO 112 - HB3 GLU- 107 13.83 +/- 2.78 0.290% * 0.0743% (0.43 1.0 1.00 0.02 0.02) = 0.003% HG3 PRO 31 - HB3 GLU- 75 14.45 +/- 5.32 1.545% * 0.0133% (0.08 1.0 1.00 0.02 0.02) = 0.003% HG3 PRO 31 - HB2 HIS+ 14 15.81 +/- 3.92 0.283% * 0.0651% (0.38 1.0 1.00 0.02 0.02) = 0.002% HG3 PRO 116 - HB3 GLU- 107 19.17 +/- 3.94 0.127% * 0.1211% (0.70 1.0 1.00 0.02 0.02) = 0.002% HG2 PRO 112 - HB2 HIS+ 14 20.76 +/- 6.87 0.208% * 0.0706% (0.41 1.0 1.00 0.02 0.02) = 0.002% HB2 GLU- 75 - HB2 HIS+ 14 17.20 +/- 5.63 0.415% * 0.0353% (0.20 1.0 1.00 0.02 0.02) = 0.002% HG3 PRO 31 - HB3 GLU- 10 17.36 +/- 3.98 0.190% * 0.0634% (0.37 1.0 1.00 0.02 0.02) = 0.002% HB3 GLU- 109 - HB3 GLU- 75 15.34 +/- 6.01 0.407% * 0.0280% (0.16 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 109 - HB2 HIS+ 14 25.24 +/- 7.86 0.081% * 0.1374% (0.80 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 112 - HB3 GLU- 10 22.40 +/- 6.77 0.135% * 0.0687% (0.40 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 31 - HB3 GLU- 107 20.88 +/- 6.59 0.101% * 0.0686% (0.40 1.0 1.00 0.02 0.02) = 0.001% HB VAL 13 - HB3 GLU- 75 18.07 +/- 5.86 0.224% * 0.0247% (0.14 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 55 - HB3 GLU- 107 22.42 +/- 5.39 0.078% * 0.0626% (0.36 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 75 - HB3 GLU- 10 19.22 +/- 5.16 0.125% * 0.0343% (0.20 1.0 1.00 0.02 0.02) = 0.001% HB VAL 13 - HB3 GLU- 107 29.32 +/- 6.32 0.031% * 0.1274% (0.74 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 104 - HB3 GLU- 75 17.78 +/- 4.36 0.127% * 0.0305% (0.18 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 108 - HB2 HIS+ 14 26.54 +/- 6.53 0.049% * 0.0771% (0.45 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 75 - HB3 GLU- 107 18.18 +/- 3.87 0.098% * 0.0371% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 55 - HB2 HIS+ 14 25.02 +/- 4.98 0.052% * 0.0594% (0.34 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HB2 HIS+ 14 29.14 +/- 4.04 0.020% * 0.1498% (0.87 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HB3 GLU- 10 30.20 +/- 4.71 0.019% * 0.1459% (0.84 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 55 - HB3 GLU- 10 25.37 +/- 5.52 0.045% * 0.0579% (0.34 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 55 - HB3 GLU- 75 18.09 +/- 5.03 0.176% * 0.0121% (0.07 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2225 (1.93, 1.91, 30.52 ppm): 5 diagonal assignments: HB2 GLU- 10 - HB2 GLU- 10 (0.58) kept HD3 LYS+ 63 - HD3 LYS+ 63 (0.34) kept HB3 GLN 102 - HB3 GLN 102 (0.24) kept HB2 GLU- 75 - HB2 GLU- 75 (0.13) kept HB3 ARG+ 53 - HB3 ARG+ 53 (0.07) kept Peak 2244 (9.08, 1.90, 30.22 ppm): 6 chemical-shift based assignments, quality = 0.791, support = 4.29, residual support = 40.9: HN GLU- 54 - HB3 ARG+ 53 3.14 +/- 0.64 87.711% * 98.6182% (0.79 4.29 40.93) = 99.947% kept HN LYS+ 66 - HD3 LYS+ 63 10.27 +/- 2.00 5.519% * 0.4015% (0.69 0.02 0.02) = 0.026% HN LYS+ 66 - HB3 ARG+ 53 16.81 +/- 5.11 2.712% * 0.5146% (0.89 0.02 0.02) = 0.016% HN GLU- 54 - HD3 LYS+ 63 15.68 +/- 4.39 2.596% * 0.3585% (0.62 0.02 0.02) = 0.011% HN LYS+ 66 - HB2 GLU- 10 22.96 +/- 5.03 0.963% * 0.0566% (0.10 0.02 0.02) = 0.001% HN GLU- 54 - HB2 GLU- 10 25.68 +/- 6.47 0.500% * 0.0505% (0.09 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 2245 (8.44, 1.90, 30.28 ppm): 24 chemical-shift based assignments, quality = 0.807, support = 3.61, residual support = 37.7: O HN ARG+ 53 - HB3 ARG+ 53 2.92 +/- 0.48 43.835% * 93.6441% (0.84 10.0 3.65 38.75) = 95.604% kept O HN GLU- 75 - HB2 GLU- 75 3.29 +/- 0.56 34.564% * 5.4412% (0.05 10.0 2.70 15.64) = 4.380% kept HN CYS 123 - HB3 ARG+ 53 22.44 +/- 7.59 1.201% * 0.0902% (0.81 1.0 0.02 0.02) = 0.003% HN ARG+ 53 - HD3 LYS+ 63 14.69 +/- 3.91 1.201% * 0.0887% (0.80 1.0 0.02 0.02) = 0.002% HN GLU- 75 - HB3 ARG+ 53 18.81 +/- 6.36 0.999% * 0.0902% (0.81 1.0 0.02 0.02) = 0.002% HN LEU 74 - HD3 LYS+ 63 16.42 +/- 4.12 0.712% * 0.0819% (0.74 1.0 0.02 0.02) = 0.001% HN GLU- 107 - HD3 LYS+ 63 17.84 +/- 6.87 1.813% * 0.0284% (0.26 1.0 0.02 0.02) = 0.001% HN LEU 74 - HB3 ARG+ 53 19.80 +/- 5.51 0.578% * 0.0864% (0.78 1.0 0.02 0.02) = 0.001% HN CYS 123 - HD3 LYS+ 63 17.87 +/- 5.12 0.517% * 0.0854% (0.77 1.0 0.02 0.02) = 0.001% HN GLU- 75 - HD3 LYS+ 63 16.03 +/- 3.88 0.482% * 0.0854% (0.77 1.0 0.02 0.02) = 0.001% HN GLU- 107 - HB3 ARG+ 53 21.37 +/- 6.51 1.093% * 0.0300% (0.27 1.0 0.02 0.02) = 0.001% HN HIS+ 14 - HB2 GLU- 10 8.78 +/- 1.29 2.078% * 0.0142% (0.13 1.0 0.02 0.02) = 0.001% HN LEU 74 - HB2 GLU- 75 6.19 +/- 0.65 5.258% * 0.0052% (0.05 1.0 0.02 3.93) = 0.001% HN CYS 123 - HB2 GLU- 75 9.60 +/- 2.38 2.680% * 0.0054% (0.05 1.0 0.02 0.02) = 0.000% HN HIS+ 14 - HD3 LYS+ 63 25.34 +/- 6.88 0.228% * 0.0620% (0.56 1.0 0.02 0.02) = 0.000% HN HIS+ 14 - HB3 ARG+ 53 25.12 +/- 5.70 0.136% * 0.0655% (0.59 1.0 0.02 0.02) = 0.000% HN LEU 74 - HB2 GLU- 10 20.19 +/- 5.96 0.388% * 0.0187% (0.17 1.0 0.02 0.02) = 0.000% HN GLU- 75 - HB2 GLU- 10 19.52 +/- 5.04 0.302% * 0.0195% (0.18 1.0 0.02 0.02) = 0.000% HN CYS 123 - HB2 GLU- 10 23.00 +/- 7.22 0.292% * 0.0195% (0.18 1.0 0.02 0.02) = 0.000% HN ARG+ 53 - HB2 GLU- 75 18.22 +/- 5.72 0.589% * 0.0057% (0.05 1.0 0.02 0.02) = 0.000% HN ARG+ 53 - HB2 GLU- 10 25.27 +/- 6.27 0.113% * 0.0203% (0.18 1.0 0.02 0.02) = 0.000% HN HIS+ 14 - HB2 GLU- 75 17.85 +/- 5.44 0.569% * 0.0040% (0.04 1.0 0.02 0.02) = 0.000% HN GLU- 107 - HB2 GLU- 10 29.39 +/- 7.61 0.084% * 0.0065% (0.06 1.0 0.02 0.02) = 0.000% HN GLU- 107 - HB2 GLU- 75 17.44 +/- 3.90 0.290% * 0.0018% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 2263 (1.39, 1.41, 29.99 ppm): 1 diagonal assignment: HD3 LYS+ 20 - HD3 LYS+ 20 (0.77) kept Peak 2264 (1.40, 1.38, 29.95 ppm): 1 diagonal assignment: HD3 LYS+ 20 - HD3 LYS+ 20 (0.85) kept Peak 2265 (1.11, 1.58, 30.00 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2266 (1.04, 1.41, 29.98 ppm): 2 chemical-shift based assignments, quality = 0.705, support = 3.77, residual support = 47.7: O HG3 LYS+ 20 - HD3 LYS+ 20 2.68 +/- 0.26 99.577% * 99.9611% (0.71 10.0 3.77 47.68) = 100.000% kept HG3 LYS+ 20 - HD3 LYS+ 113 19.19 +/- 3.87 0.423% * 0.0389% (0.27 1.0 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 2267 (1.04, 1.40, 29.97 ppm): 2 chemical-shift based assignments, quality = 0.924, support = 3.77, residual support = 47.7: O HG3 LYS+ 20 - HD3 LYS+ 20 2.68 +/- 0.26 99.577% * 99.9863% (0.92 10.0 3.77 47.68) = 100.000% kept HG3 LYS+ 20 - HD3 LYS+ 113 19.19 +/- 3.87 0.423% * 0.0137% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 2268 (0.92, 1.58, 30.00 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2270 (8.99, 4.31, 70.99 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2271 (7.22, 3.70, 29.45 ppm): 2 chemical-shift based assignments, quality = 0.465, support = 4.03, residual support = 88.3: O HN TRP 51 - HB2 TRP 51 3.02 +/- 0.48 90.394% * 94.2649% (0.47 10.0 4.03 88.34) = 99.358% kept HH2 TRP 51 - HB2 TRP 51 6.65 +/- 0.41 9.606% * 5.7351% (0.17 1.0 3.35 88.34) = 0.642% kept Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 2272 (7.21, 3.03, 29.45 ppm): 2 chemical-shift based assignments, quality = 0.391, support = 4.02, residual support = 88.3: O HN TRP 51 - HB3 TRP 51 3.12 +/- 0.58 89.210% * 90.2440% (0.39 10.0 4.03 88.34) = 98.709% kept HH2 TRP 51 - HB3 TRP 51 6.73 +/- 0.34 10.790% * 9.7560% (0.27 1.0 3.14 88.34) = 1.291% kept Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 2273 (3.70, 3.70, 29.47 ppm): 1 diagonal assignment: HB2 TRP 51 - HB2 TRP 51 (0.58) kept Peak 2274 (3.70, 3.04, 29.47 ppm): 4 chemical-shift based assignments, quality = 0.39, support = 3.98, residual support = 87.3: O HB2 TRP 51 - HB3 TRP 51 1.75 +/- 0.00 84.191% * 93.6934% (0.39 10.0 4.00 88.34) = 98.819% kept HD2 PRO 52 - HB3 TRP 51 3.95 +/- 0.77 15.407% * 6.1185% (0.21 1.0 2.40 0.86) = 1.181% kept HB3 SER 69 - HB3 TRP 51 18.81 +/- 5.37 0.265% * 0.0918% (0.38 1.0 0.02 0.02) = 0.000% HA LYS+ 81 - HB3 TRP 51 18.89 +/- 5.47 0.137% * 0.0962% (0.40 1.0 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 2275 (3.04, 3.70, 29.49 ppm): 3 chemical-shift based assignments, quality = 0.307, support = 4.0, residual support = 88.1: O T HB3 TRP 51 - HB2 TRP 51 1.75 +/- 0.00 96.588% * 93.3169% (0.31 10.0 10.00 4.00 88.34) = 99.759% kept HA1 GLY 58 - HB2 TRP 51 6.71 +/- 1.78 3.312% * 6.5765% (0.22 1.0 1.00 1.95 7.00) = 0.241% kept HB3 HIS+ 14 - HB2 TRP 51 23.19 +/- 5.11 0.100% * 0.1066% (0.35 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 2276 (2.89, 1.57, 29.33 ppm): 12 chemical-shift based assignments, quality = 0.334, support = 1.93, residual support = 66.8: O HE3 LYS+ 81 - HD3 LYS+ 81 2.79 +/- 0.22 83.495% * 99.2954% (0.33 10.0 1.00 1.93 66.79) = 99.991% kept HA1 GLY 58 - HD3 LYS+ 81 20.06 +/- 7.08 2.222% * 0.0933% (0.30 1.0 1.00 0.02 0.02) = 0.002% T HE3 LYS+ 60 - HD3 LYS+ 81 22.47 +/- 6.68 0.550% * 0.2074% (0.07 1.0 10.00 0.02 0.02) = 0.001% HE3 LYS+ 81 - HD3 LYS+ 32 18.10 +/- 6.65 3.097% * 0.0318% (0.10 1.0 1.00 0.02 0.02) = 0.001% HB2 HIS+ 98 - HD3 LYS+ 81 20.49 +/- 5.77 1.032% * 0.0707% (0.23 1.0 1.00 0.02 0.02) = 0.001% HB3 ASN 57 - HD3 LYS+ 81 20.97 +/- 7.28 0.554% * 0.1123% (0.37 1.0 1.00 0.02 0.02) = 0.001% HB3 ASN 57 - HD3 LYS+ 32 17.63 +/- 3.91 1.372% * 0.0348% (0.11 1.0 1.00 0.02 0.02) = 0.001% HA1 GLY 58 - HD3 LYS+ 32 15.33 +/- 3.79 1.472% * 0.0289% (0.09 1.0 1.00 0.02 0.02) = 0.001% T HE3 LYS+ 60 - HD3 LYS+ 32 18.89 +/- 4.32 0.656% * 0.0643% (0.02 1.0 10.00 0.02 0.02) = 0.001% HB2 CYS 121 - HD3 LYS+ 32 16.06 +/- 5.25 3.919% * 0.0093% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB2 HIS+ 98 - HD3 LYS+ 32 14.37 +/- 3.12 1.110% * 0.0219% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB2 CYS 121 - HD3 LYS+ 81 16.52 +/- 2.60 0.521% * 0.0299% (0.10 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 2281 (8.79, 4.00, 70.73 ppm): 4 chemical-shift based assignments, quality = 0.84, support = 4.54, residual support = 32.5: O HN THR 95 - HB THR 95 2.60 +/- 0.43 89.821% * 99.8488% (0.84 10.0 4.54 32.53) = 99.996% kept HN PHE 34 - HB THR 95 7.64 +/- 2.44 8.621% * 0.0293% (0.25 1.0 0.02 0.02) = 0.003% HN SER 69 - HB THR 95 18.35 +/- 5.82 1.070% * 0.1056% (0.89 1.0 0.02 0.02) = 0.001% HN VAL 62 - HB THR 95 18.83 +/- 3.12 0.489% * 0.0163% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 2282 (8.36, 1.73, 29.27 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2283 (8.23, 2.04, 29.25 ppm): 33 chemical-shift based assignments, quality = 0.543, support = 5.77, residual support = 71.2: O HN GLU- 45 - HB3 GLU- 45 3.02 +/- 0.53 30.364% * 40.9795% (0.54 10.0 5.93 74.77) = 48.673% kept O HN GLU- 45 - HB2 GLU- 45 3.04 +/- 0.54 29.449% * 39.9178% (0.52 10.0 5.93 74.77) = 45.984% kept HN SER 49 - HB3 GLU- 45 6.51 +/- 1.69 8.152% * 9.6163% (0.81 1.0 3.08 8.37) = 3.067% kept HN SER 49 - HB2 GLU- 45 6.31 +/- 1.49 6.643% * 8.6251% (0.79 1.0 2.84 8.37) = 2.241% kept HN GLY 58 - HB3 GLU- 45 10.94 +/- 3.73 6.417% * 0.0541% (0.71 1.0 0.02 0.02) = 0.014% HN GLY 58 - HB2 GLU- 45 10.77 +/- 3.41 2.184% * 0.0527% (0.69 1.0 0.02 0.02) = 0.005% HN LEU 67 - HB3 GLU- 45 12.20 +/- 3.21 0.958% * 0.0464% (0.61 1.0 0.02 0.02) = 0.002% HN VAL 94 - HB3 GLU- 45 17.37 +/- 3.49 0.732% * 0.0586% (0.77 1.0 0.02 0.02) = 0.002% HN LEU 67 - HB2 GLU- 45 12.42 +/- 3.19 0.788% * 0.0452% (0.59 1.0 0.02 0.02) = 0.001% HN GLY 58 - HB3 GLU- 54 9.42 +/- 2.18 2.408% * 0.0141% (0.18 1.0 0.02 0.02) = 0.001% HN VAL 94 - HB2 GLU- 45 17.30 +/- 3.30 0.485% * 0.0571% (0.75 1.0 0.02 0.02) = 0.001% HN VAL 105 - HB2 GLU- 45 19.05 +/- 4.95 0.488% * 0.0550% (0.72 1.0 0.02 0.02) = 0.001% HN LYS+ 81 - HB3 GLU- 45 16.39 +/- 5.49 0.574% * 0.0464% (0.61 1.0 0.02 0.02) = 0.001% HN VAL 105 - HB3 GLU- 45 18.84 +/- 4.80 0.426% * 0.0564% (0.74 1.0 0.02 0.02) = 0.001% HN LYS+ 81 - HB2 GLU- 45 16.40 +/- 4.91 0.434% * 0.0452% (0.59 1.0 0.02 0.02) = 0.001% HN LYS+ 117 - HB2 GLU- 45 18.37 +/- 6.54 1.225% * 0.0147% (0.19 1.0 0.02 0.02) = 0.001% HN GLU- 12 - HB3 GLU- 45 21.53 +/- 5.23 0.466% * 0.0383% (0.50 1.0 0.02 0.02) = 0.001% HN GLU- 12 - HB2 GLU- 45 21.20 +/- 5.48 0.438% * 0.0373% (0.49 1.0 0.02 0.02) = 0.001% HN ALA 11 - HB3 GLU- 45 21.39 +/- 5.73 0.323% * 0.0464% (0.61 1.0 0.02 0.02) = 0.001% HN ALA 11 - HB2 GLU- 45 21.06 +/- 5.88 0.302% * 0.0452% (0.59 1.0 0.02 0.02) = 0.001% HN VAL 105 - HB3 GLU- 54 21.13 +/- 6.17 0.707% * 0.0147% (0.19 1.0 0.02 0.02) = 0.000% HN LYS+ 117 - HB3 GLU- 45 18.28 +/- 6.19 0.673% * 0.0150% (0.20 1.0 0.02 0.02) = 0.000% HN LYS+ 81 - HB3 GLU- 54 19.74 +/- 8.10 0.832% * 0.0121% (0.16 1.0 0.02 0.02) = 0.000% HN ALA 11 - HB3 GLU- 54 26.29 +/- 7.11 0.733% * 0.0121% (0.16 1.0 0.02 0.02) = 0.000% HN GLU- 45 - HB3 GLU- 54 14.94 +/- 3.58 0.702% * 0.0107% (0.14 1.0 0.02 0.02) = 0.000% HN SER 49 - HB3 GLU- 54 12.91 +/- 1.63 0.419% * 0.0162% (0.21 1.0 0.02 0.02) = 0.000% HN GLU- 12 - HB3 GLU- 54 26.53 +/- 6.98 0.669% * 0.0100% (0.13 1.0 0.02 0.02) = 0.000% HN THR 106 - HB2 GLU- 45 20.15 +/- 6.20 0.381% * 0.0115% (0.15 1.0 0.02 0.02) = 0.000% HN THR 106 - HB3 GLU- 45 20.00 +/- 6.06 0.324% * 0.0118% (0.15 1.0 0.02 0.02) = 0.000% HN LEU 67 - HB3 GLU- 54 18.25 +/- 5.47 0.284% * 0.0121% (0.16 1.0 0.02 0.02) = 0.000% HN LYS+ 117 - HB3 GLU- 54 24.13 +/- 7.78 0.588% * 0.0039% (0.05 1.0 0.02 0.02) = 0.000% HN VAL 94 - HB3 GLU- 54 23.40 +/- 4.66 0.134% * 0.0153% (0.20 1.0 0.02 0.02) = 0.000% HN THR 106 - HB3 GLU- 54 22.93 +/- 6.26 0.298% * 0.0031% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 2284 (7.32, 1.46, 29.21 ppm): 14 chemical-shift based assignments, quality = 0.464, support = 5.61, residual support = 146.2: HN ILE 48 - HG13 ILE 48 2.55 +/- 0.78 73.763% * 34.1072% (0.33 6.13 179.57) = 77.514% kept HN VAL 47 - HG13 ILE 48 4.81 +/- 0.92 11.561% * 62.3826% (0.95 3.84 31.47) = 22.221% kept HZ PHE 34 - HG13 ILE 48 11.34 +/- 3.38 2.552% * 1.7357% (0.58 0.18 0.02) = 0.136% kept QE PHE 34 - HG13 ILE 48 10.06 +/- 2.58 3.267% * 0.8905% (0.58 0.09 0.02) = 0.090% QD PHE 34 - HG13 ILE 48 10.92 +/- 2.13 1.996% * 0.3196% (0.93 0.02 0.02) = 0.020% HZ2 TRP 51 - HG13 ILE 48 10.61 +/- 1.86 1.915% * 0.1977% (0.58 0.02 0.02) = 0.012% HN ARG+ 84 - HG13 ILE 48 16.23 +/- 3.94 0.591% * 0.3260% (0.95 0.02 0.02) = 0.006% HN VAL 47 - HD3 LYS+ 108 19.54 +/- 5.37 0.757% * 0.0079% (0.02 0.02 0.02) = 0.000% HN ARG+ 84 - HD3 LYS+ 108 21.41 +/- 5.19 0.644% * 0.0079% (0.02 0.02 0.02) = 0.000% QD PHE 34 - HD3 LYS+ 108 20.27 +/- 4.68 0.630% * 0.0078% (0.02 0.02 0.02) = 0.000% QE PHE 34 - HD3 LYS+ 108 19.46 +/- 4.77 0.636% * 0.0048% (0.01 0.02 0.02) = 0.000% HZ2 TRP 51 - HD3 LYS+ 108 20.14 +/- 5.63 0.586% * 0.0048% (0.01 0.02 0.02) = 0.000% HZ PHE 34 - HD3 LYS+ 108 21.69 +/- 5.41 0.433% * 0.0048% (0.01 0.02 0.02) = 0.000% HN ILE 48 - HD3 LYS+ 108 18.94 +/- 4.91 0.668% * 0.0027% (0.01 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 2285 (4.47, 2.39, 29.25 ppm): 8 chemical-shift based assignments, quality = 0.554, support = 1.93, residual support = 26.1: O HA GLU- 50 - HB3 GLU- 50 2.68 +/- 0.30 93.119% * 99.3910% (0.55 10.0 1.93 26.12) = 99.992% kept HA GLN 102 - HB3 GLU- 50 12.27 +/- 3.62 2.366% * 0.1319% (0.71 1.0 0.02 0.02) = 0.003% HA ILE 100 - HB3 GLU- 50 11.73 +/- 2.30 1.528% * 0.1319% (0.71 1.0 0.02 0.02) = 0.002% HA MET 118 - HB3 GLU- 50 20.26 +/- 5.55 0.832% * 0.0762% (0.41 1.0 0.02 0.02) = 0.001% HA LYS+ 32 - HB3 GLU- 50 16.85 +/- 3.07 0.661% * 0.0924% (0.50 1.0 0.02 0.02) = 0.001% HA SER 77 - HB3 GLU- 50 17.75 +/- 4.51 0.870% * 0.0300% (0.16 1.0 0.02 0.02) = 0.000% HA MET 126 - HB3 GLU- 50 26.71 +/- 5.29 0.196% * 0.1167% (0.63 1.0 0.02 0.02) = 0.000% HA CYS 123 - HB3 GLU- 50 20.65 +/- 4.23 0.427% * 0.0300% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 2286 (4.46, 1.75, 29.23 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2287 (4.41, 4.00, 70.67 ppm): 14 chemical-shift based assignments, quality = 0.838, support = 2.75, residual support = 32.5: O HA THR 95 - HB THR 95 2.96 +/- 0.08 83.397% * 99.1152% (0.84 10.0 2.75 32.53) = 99.986% kept HA LYS+ 66 - HB THR 95 16.12 +/- 5.22 3.428% * 0.0739% (0.63 1.0 0.02 0.02) = 0.003% HA PRO 86 - HB THR 95 14.83 +/- 4.11 2.138% * 0.1103% (0.93 1.0 0.02 0.02) = 0.003% HA PRO 116 - HB THR 95 19.58 +/- 6.13 1.255% * 0.1133% (0.96 1.0 0.02 0.02) = 0.002% HA HIS+ 14 - HB THR 95 13.94 +/- 2.95 1.373% * 0.0991% (0.84 1.0 0.02 0.02) = 0.002% HA ALA 91 - HB THR 95 10.55 +/- 1.88 2.536% * 0.0390% (0.33 1.0 0.02 0.02) = 0.001% HA PRO 112 - HB THR 95 19.16 +/- 4.58 0.553% * 0.1143% (0.97 1.0 0.02 0.02) = 0.001% HA SER 88 - HB THR 95 14.09 +/- 2.37 1.129% * 0.0512% (0.43 1.0 0.02 0.02) = 0.001% HA PRO 104 - HB THR 95 22.95 +/- 3.64 0.326% * 0.1081% (0.91 1.0 0.02 0.02) = 0.000% HA ALA 37 - HB THR 95 12.35 +/- 1.79 1.770% * 0.0176% (0.15 1.0 0.02 0.02) = 0.000% HA ASN 57 - HB THR 95 20.80 +/- 2.23 0.279% * 0.0954% (0.81 1.0 0.02 0.02) = 0.000% HA SER 27 - HB THR 95 15.54 +/- 2.52 0.825% * 0.0200% (0.17 1.0 0.02 0.02) = 0.000% HA LYS+ 111 - HB THR 95 19.95 +/- 3.90 0.564% * 0.0226% (0.19 1.0 0.02 0.02) = 0.000% HB THR 24 - HB THR 95 18.67 +/- 2.54 0.427% * 0.0200% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 2289 (4.28, 1.65, 29.22 ppm): 20 chemical-shift based assignments, quality = 0.606, support = 0.02, residual support = 0.02: HA VAL 122 - HB3 MET 126 12.31 +/- 1.42 13.329% * 7.2906% (0.75 0.02 0.02) = 19.360% kept HB3 CYS 121 - HB3 MET 126 14.25 +/- 2.01 9.342% * 5.9558% (0.62 0.02 0.02) = 11.085% kept HA CYS 121 - HB3 MET 126 14.62 +/- 1.78 8.173% * 4.8116% (0.50 0.02 0.02) = 7.835% kept HA SER 85 - HB3 MET 126 23.28 +/- 6.10 5.151% * 7.2906% (0.75 0.02 0.02) = 7.483% kept HA VAL 65 - HB3 MET 126 20.69 +/- 4.56 5.059% * 7.0359% (0.73 0.02 0.02) = 7.092% kept HA ARG+ 84 - HB3 MET 126 21.68 +/- 5.37 4.092% * 7.2906% (0.75 0.02 0.02) = 5.944% kept HA GLU- 75 - HB3 MET 126 16.98 +/- 3.47 5.788% * 4.8116% (0.50 0.02 0.02) = 5.548% kept HA THR 106 - HB3 MET 126 23.11 +/- 6.68 5.284% * 5.1091% (0.53 0.02 0.02) = 5.379% kept HA ASN 119 - HB3 MET 126 17.12 +/- 3.62 7.956% * 2.5371% (0.26 0.02 0.02) = 4.021% kept HA GLU- 107 - HB3 MET 126 21.58 +/- 6.89 7.567% * 2.5371% (0.26 0.02 0.02) = 3.825% kept HA GLU- 64 - HB3 MET 126 22.82 +/- 5.15 3.532% * 5.1091% (0.53 0.02 0.02) = 3.595% kept HD3 PRO 59 - HB3 MET 126 26.10 +/- 5.98 2.449% * 7.2906% (0.75 0.02 0.02) = 3.557% kept HA ASN 76 - HB3 MET 126 17.59 +/- 3.93 7.461% * 2.2957% (0.24 0.02 0.02) = 3.412% kept HA LEU 90 - HB3 MET 126 25.64 +/- 6.77 2.218% * 7.0359% (0.73 0.02 0.02) = 3.109% kept HA VAL 94 - HB3 MET 126 26.97 +/- 6.56 1.912% * 7.3721% (0.76 0.02 0.02) = 2.808% kept HA PRO 52 - HB3 MET 126 28.62 +/- 6.09 1.479% * 7.2906% (0.75 0.02 0.02) = 2.148% kept HA ALA 11 - HB3 MET 126 29.80 +/- 9.75 3.331% * 1.8547% (0.19 0.02 0.02) = 1.231% kept HA GLU- 56 - HB3 MET 126 29.06 +/- 6.69 2.171% * 2.7915% (0.29 0.02 0.02) = 1.208% kept HA ASP- 36 - HB3 MET 126 29.54 +/- 4.65 1.237% * 3.0578% (0.32 0.02 0.02) = 0.754% kept HB3 SER 49 - HB3 MET 126 26.44 +/- 6.00 2.469% * 1.2320% (0.13 0.02 0.02) = 0.606% kept Distance limit 4.50 A violated in 19 structures by 4.84 A, eliminated. Peak unassigned. Peak 2290 (4.00, 4.00, 70.68 ppm): 1 diagonal assignment: HB THR 95 - HB THR 95 (0.95) kept Peak 2295 (3.29, 3.28, 29.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2299 (3.13, 1.81, 29.24 ppm): 21 chemical-shift based assignments, quality = 0.862, support = 1.27, residual support = 28.0: O T HE3 LYS+ 72 - HD3 LYS+ 72 2.77 +/- 0.26 32.287% * 44.7827% (0.96 10.0 10.00 1.56 42.05) = 47.936% kept O T HE3 LYS+ 108 - HG3 LYS+ 108 3.02 +/- 0.63 29.170% * 42.5348% (0.91 10.0 10.00 1.00 15.74) = 41.135% kept O T HE3 LYS+ 117 - HD3 LYS+ 117 2.78 +/- 0.23 31.779% * 10.3385% (0.22 10.0 10.00 1.00 12.36) = 10.893% kept T HE3 LYS+ 72 - HG3 LYS+ 108 18.73 +/- 6.55 0.897% * 0.4339% (0.93 1.0 10.00 0.02 0.02) = 0.013% T HE3 LYS+ 108 - HD3 LYS+ 72 19.00 +/- 6.32 0.784% * 0.4390% (0.94 1.0 10.00 0.02 0.02) = 0.011% T HE3 LYS+ 117 - HD3 LYS+ 72 16.47 +/- 4.00 0.347% * 0.4390% (0.94 1.0 10.00 0.02 0.02) = 0.005% T HE3 LYS+ 117 - HG3 LYS+ 108 21.25 +/- 5.11 0.149% * 0.4253% (0.91 1.0 10.00 0.02 0.02) = 0.002% T HE3 LYS+ 72 - HD3 LYS+ 117 17.01 +/- 4.76 0.298% * 0.1055% (0.23 1.0 10.00 0.02 0.02) = 0.001% T HA1 GLY 58 - HD3 LYS+ 72 19.20 +/- 5.77 0.224% * 0.1241% (0.27 1.0 10.00 0.02 0.02) = 0.001% T HE3 LYS+ 108 - HD3 LYS+ 117 21.22 +/- 5.64 0.184% * 0.1034% (0.22 1.0 10.00 0.02 0.02) = 0.001% T HA1 GLY 58 - HG3 LYS+ 108 19.01 +/- 3.86 0.133% * 0.1203% (0.26 1.0 10.00 0.02 0.02) = 0.001% HB3 ASP- 25 - HG3 LYS+ 108 20.11 +/- 8.09 0.576% * 0.0237% (0.51 1.0 1.00 0.02 0.02) = 0.000% HB3 HIS+ 98 - HG3 LYS+ 108 17.68 +/- 5.90 0.729% * 0.0185% (0.40 1.0 1.00 0.02 0.02) = 0.000% HB3 HIS+ 98 - HD3 LYS+ 72 20.31 +/- 5.85 0.290% * 0.0191% (0.41 1.0 1.00 0.02 0.02) = 0.000% T HA1 GLY 58 - HD3 LYS+ 117 21.05 +/- 6.30 0.162% * 0.0292% (0.06 1.0 10.00 0.02 0.02) = 0.000% HB3 ASP- 25 - HD3 LYS+ 72 22.50 +/- 6.30 0.178% * 0.0244% (0.53 1.0 1.00 0.02 0.02) = 0.000% HD2 ARG+ 53 - HD3 LYS+ 72 21.03 +/- 6.67 0.286% * 0.0129% (0.28 1.0 1.00 0.02 0.02) = 0.000% HD2 ARG+ 53 - HD3 LYS+ 117 23.77 +/- 7.87 1.048% * 0.0030% (0.07 1.0 1.00 0.02 0.02) = 0.000% HD2 ARG+ 53 - HG3 LYS+ 108 20.77 +/- 5.77 0.201% * 0.0125% (0.27 1.0 1.00 0.02 0.02) = 0.000% HB3 HIS+ 98 - HD3 LYS+ 117 21.45 +/- 6.19 0.190% * 0.0045% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 25 - HD3 LYS+ 117 24.95 +/- 7.36 0.088% * 0.0058% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 2300 (3.10, 3.28, 29.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2304 (2.97, 1.66, 29.27 ppm): 5 chemical-shift based assignments, quality = 0.469, support = 0.02, residual support = 0.02: T HE3 LYS+ 113 - HB3 MET 126 18.14 +/- 8.50 34.266% * 37.1534% (0.50 10.00 0.02 0.02) = 49.988% kept T HE2 LYS+ 117 - HB3 MET 126 20.52 +/- 4.65 26.772% * 34.8346% (0.46 10.00 0.02 0.02) = 36.618% kept T HE3 LYS+ 55 - HB3 MET 126 30.82 +/- 6.90 11.492% * 19.5907% (0.26 10.00 0.02 0.02) = 8.840% kept HB2 PHE 21 - HB3 MET 126 26.20 +/- 4.12 13.873% * 5.3017% (0.71 1.00 0.02 0.02) = 2.888% kept HA1 GLY 58 - HB3 MET 126 26.72 +/- 5.11 13.597% * 3.1196% (0.42 1.00 0.02 0.02) = 1.666% kept Distance limit 3.34 A violated in 17 structures by 10.33 A, eliminated. Peak unassigned. Peak 2306 (2.91, 2.91, 29.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2315 (2.44, 2.23, 29.30 ppm): 4 chemical-shift based assignments, quality = 0.616, support = 3.0, residual support = 3.23: T HA1 GLY 58 - HB2 GLU- 50 6.10 +/- 3.68 44.569% * 87.2569% (0.64 10.00 2.87 2.70) = 90.255% kept HG3 GLU- 45 - HB2 GLU- 50 8.12 +/- 3.56 34.485% * 11.4577% (0.38 1.00 4.37 8.64) = 9.170% kept HG2 PRO 112 - HB2 GLU- 50 13.87 +/- 5.90 20.280% * 1.2206% (0.42 1.00 0.42 0.02) = 0.575% kept HB3 PRO 35 - HB2 GLU- 50 19.90 +/- 3.80 0.666% * 0.0648% (0.48 1.00 0.02 0.02) = 0.001% Distance limit 4.44 A violated in 0 structures by 0.10 A, kept. Peak 2316 (2.45, 2.04, 29.30 ppm): 12 chemical-shift based assignments, quality = 0.545, support = 3.69, residual support = 73.7: O HG3 GLU- 45 - HB3 GLU- 45 2.72 +/- 0.24 32.919% * 47.9341% (0.58 10.0 3.20 74.77) = 50.315% kept O HG3 GLU- 45 - HB2 GLU- 45 2.61 +/- 0.28 35.947% * 42.0381% (0.51 10.0 4.28 74.77) = 48.186% kept HG2 PRO 112 - HB3 GLU- 45 14.08 +/- 6.81 8.727% * 2.9821% (0.47 1.0 1.53 2.57) = 0.830% kept HB3 PRO 35 - HB3 GLU- 45 14.77 +/- 4.85 3.516% * 2.2059% (0.52 1.0 1.02 0.15) = 0.247% kept HG2 PRO 112 - HB2 GLU- 45 14.43 +/- 6.46 2.624% * 2.9309% (0.41 1.0 1.72 2.57) = 0.245% kept HB3 PRO 35 - HB2 GLU- 45 14.83 +/- 4.83 2.777% * 1.7597% (0.46 1.0 0.93 0.15) = 0.156% kept HA1 GLY 58 - HB3 GLU- 45 10.43 +/- 3.14 8.540% * 0.0605% (0.73 1.0 0.02 0.02) = 0.016% HA1 GLY 58 - HB2 GLU- 45 10.26 +/- 2.85 2.117% * 0.0531% (0.64 1.0 0.02 0.02) = 0.004% HA1 GLY 58 - HB3 GLU- 54 9.99 +/- 2.39 1.742% * 0.0113% (0.14 1.0 0.02 0.02) = 0.001% HG3 GLU- 45 - HB3 GLU- 54 15.12 +/- 4.26 0.520% * 0.0090% (0.11 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 GLU- 54 19.83 +/- 6.39 0.456% * 0.0073% (0.09 1.0 0.02 0.02) = 0.000% HB3 PRO 35 - HB3 GLU- 54 23.40 +/- 5.00 0.115% * 0.0081% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 2317 (2.38, 2.39, 29.25 ppm): 1 diagonal assignment: HB3 GLU- 50 - HB3 GLU- 50 (0.59) kept Peak 2320 (2.22, 2.23, 29.34 ppm): 1 diagonal assignment: HB2 GLU- 50 - HB2 GLU- 50 (0.75) kept Peak 2325 (2.05, 2.23, 29.30 ppm): 16 chemical-shift based assignments, quality = 0.352, support = 2.84, residual support = 5.29: T HA1 GLY 58 - HB2 GLU- 50 6.10 +/- 3.68 30.217% * 36.1653% (0.11 10.00 2.87 2.70) = 52.950% kept HB2 GLU- 45 - HB2 GLU- 50 7.08 +/- 3.22 20.589% * 30.7404% (0.75 1.00 2.49 8.64) = 30.667% kept HB3 GLU- 45 - HB2 GLU- 50 7.50 +/- 3.19 12.212% * 23.7666% (0.37 1.00 3.88 8.64) = 14.062% kept HG2 PRO 112 - HB2 GLU- 50 13.87 +/- 5.90 9.490% * 3.6117% (0.52 1.00 0.42 0.02) = 1.661% kept HB3 LYS+ 110 - HB2 GLU- 50 17.60 +/- 5.73 5.077% * 1.9896% (0.61 1.00 0.20 0.02) = 0.489% kept T HB3 GLU- 75 - HB2 GLU- 50 15.90 +/- 3.65 0.575% * 1.7513% (0.53 10.00 0.02 0.02) = 0.049% HB VAL 62 - HB2 GLU- 50 8.53 +/- 3.06 9.356% * 0.0859% (0.26 1.00 0.02 0.02) = 0.039% T HB3 GLU- 107 - HB2 GLU- 50 17.99 +/- 6.09 1.621% * 0.3885% (0.12 10.00 0.02 0.02) = 0.031% HG3 GLU- 64 - HB2 GLU- 50 9.67 +/- 3.17 5.305% * 0.0800% (0.24 1.00 0.02 0.02) = 0.021% HG3 PRO 86 - HB2 GLU- 50 21.45 +/- 6.30 0.736% * 0.2430% (0.74 1.00 0.02 0.02) = 0.009% T HB3 GLU- 10 - HB2 GLU- 50 23.91 +/- 5.78 0.180% * 0.8589% (0.26 10.00 0.02 0.02) = 0.007% HB ILE 101 - HB2 GLU- 50 11.38 +/- 3.09 2.032% * 0.0628% (0.19 1.00 0.02 0.02) = 0.006% HB3 GLU- 54 - HB2 GLU- 50 12.01 +/- 1.72 1.071% * 0.1129% (0.34 1.00 0.02 0.02) = 0.006% HB3 PRO 31 - HB2 GLU- 50 15.79 +/- 2.68 0.444% * 0.0700% (0.21 1.00 0.02 0.02) = 0.002% HG2 PRO 116 - HB2 GLU- 50 18.61 +/- 6.36 0.806% * 0.0341% (0.10 1.00 0.02 0.02) = 0.001% HB3 PRO 35 - HB2 GLU- 50 19.90 +/- 3.80 0.289% * 0.0389% (0.12 1.00 0.02 0.02) = 0.001% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 2337 (1.82, 1.81, 29.24 ppm): 3 diagonal assignments: HD3 LYS+ 72 - HD3 LYS+ 72 (0.97) kept HG3 LYS+ 108 - HG3 LYS+ 108 (0.88) kept HD3 LYS+ 117 - HD3 LYS+ 117 (0.21) kept Peak 2340 (1.75, 2.38, 29.24 ppm): 5 chemical-shift based assignments, quality = 0.817, support = 0.97, residual support = 2.68: HB ILE 48 - HB3 GLU- 50 4.74 +/- 1.30 53.211% * 65.5071% (0.81 1.08 3.04) = 86.661% kept HB2 LEU 17 - HB3 GLU- 50 17.66 +/- 5.68 13.724% * 20.7753% (0.85 0.32 0.02) = 7.089% kept HB3 LEU 23 - HB3 GLU- 50 10.13 +/- 2.68 19.399% * 12.0762% (0.88 0.18 0.74) = 5.824% kept HB2 LYS+ 117 - HB3 GLU- 50 19.94 +/- 5.99 12.524% * 1.3404% (0.89 0.02 0.02) = 0.417% kept HB3 GLU- 18 - HB3 GLU- 50 17.88 +/- 3.26 1.143% * 0.3011% (0.20 0.02 0.02) = 0.009% Distance limit 3.70 A violated in 1 structures by 0.53 A, kept. Peak 2356 (1.67, 1.67, 29.25 ppm): 1 diagonal assignment: HB3 MET 126 - HB3 MET 126 (0.87) kept Peak 2387 (1.51, 1.81, 29.24 ppm): 15 chemical-shift based assignments, quality = 0.927, support = 2.82, residual support = 37.6: O HG3 LYS+ 72 - HD3 LYS+ 72 2.78 +/- 0.25 31.209% * 42.4149% (0.98 10.0 3.18 42.05) = 42.863% kept O HB2 LYS+ 72 - HD3 LYS+ 72 2.97 +/- 0.64 30.990% * 39.9449% (0.92 10.0 3.21 42.05) = 40.084% kept O HD3 LYS+ 108 - HG3 LYS+ 108 2.77 +/- 0.22 30.142% * 17.4677% (0.81 10.0 1.00 15.74) = 17.049% kept HG3 LYS+ 72 - HG3 LYS+ 108 18.35 +/- 6.54 1.010% * 0.0410% (0.95 1.0 0.02 0.02) = 0.001% HD3 LYS+ 108 - HD3 LYS+ 72 18.67 +/- 6.17 0.820% * 0.0361% (0.83 1.0 0.02 0.02) = 0.001% HB2 LYS+ 72 - HG3 LYS+ 108 17.74 +/- 6.01 0.619% * 0.0386% (0.89 1.0 0.02 0.02) = 0.001% QB ALA 70 - HD3 LYS+ 72 6.93 +/- 1.16 2.930% * 0.0067% (0.15 1.0 0.02 2.41) = 0.001% HG3 LYS+ 72 - HD3 LYS+ 117 16.91 +/- 4.08 0.212% * 0.0104% (0.24 1.0 0.02 0.02) = 0.000% HD3 LYS+ 108 - HD3 LYS+ 117 20.54 +/- 5.80 0.221% * 0.0089% (0.20 1.0 0.02 0.02) = 0.000% HB3 LYS+ 44 - HG3 LYS+ 108 18.87 +/- 5.86 0.335% * 0.0057% (0.13 1.0 0.02 0.02) = 0.000% HB2 LYS+ 72 - HD3 LYS+ 117 16.06 +/- 3.23 0.192% * 0.0098% (0.23 1.0 0.02 0.02) = 0.000% QB ALA 70 - HG3 LYS+ 108 17.15 +/- 4.81 0.276% * 0.0065% (0.15 1.0 0.02 0.02) = 0.000% HB3 LYS+ 44 - HD3 LYS+ 72 17.95 +/- 4.49 0.173% * 0.0059% (0.14 1.0 0.02 0.02) = 0.000% QB ALA 70 - HD3 LYS+ 117 15.73 +/- 3.58 0.501% * 0.0016% (0.04 1.0 0.02 0.02) = 0.000% HB3 LYS+ 44 - HD3 LYS+ 117 18.75 +/- 5.69 0.371% * 0.0014% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 2391 (1.46, 1.67, 29.25 ppm): 11 chemical-shift based assignments, quality = 0.742, support = 0.02, residual support = 0.02: T HG2 PRO 59 - HB3 MET 126 25.87 +/- 6.67 6.370% * 37.9294% (0.93 10.00 0.02 0.02) = 34.354% kept T HG3 LYS+ 60 - HB3 MET 126 25.64 +/- 6.83 5.895% * 37.9294% (0.93 10.00 0.02 0.02) = 31.793% kept T HG3 LYS+ 113 - HB3 MET 126 17.47 +/- 7.57 11.967% * 11.7329% (0.29 10.00 0.02 0.02) = 19.966% kept HB3 LEU 67 - HB3 MET 126 17.33 +/- 3.23 11.011% * 2.7604% (0.68 1.00 0.02 0.02) = 4.322% kept QB ALA 70 - HB3 MET 126 12.77 +/- 5.69 24.230% * 0.7523% (0.19 1.00 0.02 0.02) = 2.592% kept HG13 ILE 48 - HB3 MET 126 25.78 +/- 4.31 3.993% * 3.6686% (0.90 1.00 0.02 0.02) = 2.083% kept HD3 LYS+ 113 - HB3 MET 126 17.85 +/- 8.16 16.283% * 0.8463% (0.21 1.00 0.02 0.02) = 1.960% kept HG LEU 90 - HB3 MET 126 25.81 +/- 6.74 4.614% * 2.0000% (0.49 1.00 0.02 0.02) = 1.312% kept QG2 THR 38 - HB3 MET 126 22.75 +/- 2.99 8.081% * 0.5865% (0.14 1.00 0.02 0.02) = 0.674% kept HB3 LYS+ 44 - HB3 MET 126 25.75 +/- 5.62 5.109% * 0.8463% (0.21 1.00 0.02 0.02) = 0.615% kept HG3 LYS+ 55 - HB3 MET 126 29.23 +/- 6.35 2.447% * 0.9479% (0.23 1.00 0.02 0.02) = 0.330% kept Distance limit 2.40 A violated in 16 structures by 6.33 A, eliminated. Peak unassigned. Peak 2403 (1.09, 4.00, 70.67 ppm): 3 chemical-shift based assignments, quality = 0.765, support = 3.11, residual support = 32.5: O T QG2 THR 95 - HB THR 95 2.16 +/- 0.01 98.476% * 99.6868% (0.77 10.0 10.00 3.11 32.53) = 99.998% kept QG2 THR 79 - HB THR 95 13.60 +/- 3.84 1.174% * 0.0951% (0.73 1.0 1.00 0.02 0.02) = 0.001% T QG2 THR 61 - HB THR 95 16.39 +/- 2.84 0.350% * 0.2180% (0.17 1.0 10.00 0.02 0.02) = 0.001% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 2407 (0.95, 2.39, 29.27 ppm): 10 chemical-shift based assignments, quality = 0.653, support = 0.138, residual support = 0.354: QG2 VAL 62 - HB3 GLU- 50 6.16 +/- 2.90 28.856% * 42.7840% (0.63 0.17 0.02) = 57.551% kept QG2 ILE 29 - HB3 GLU- 50 7.51 +/- 2.49 22.289% * 33.4335% (0.72 0.11 0.98) = 34.738% kept QG2 VAL 99 - HB3 GLU- 50 9.13 +/- 2.70 13.097% * 6.1234% (0.75 0.02 0.02) = 3.738% kept QD1 LEU 17 - HB3 GLU- 50 14.14 +/- 4.33 9.564% * 2.6085% (0.32 0.02 0.02) = 1.163% kept QG2 VAL 105 - HB3 GLU- 50 13.64 +/- 3.97 8.429% * 2.3813% (0.29 0.02 0.02) = 0.936% kept QG2 VAL 73 - HB3 GLU- 50 15.46 +/- 3.07 2.594% * 5.6904% (0.70 0.02 0.02) = 0.688% kept QG1 VAL 105 - HB3 GLU- 50 14.44 +/- 4.20 4.913% * 2.8447% (0.35 0.02 0.02) = 0.652% kept HG3 LYS+ 110 - HB3 GLU- 50 18.14 +/- 5.56 5.682% * 0.8587% (0.11 0.02 0.02) = 0.227% kept HG12 ILE 68 - HB3 GLU- 50 16.57 +/- 4.09 3.143% * 1.1112% (0.14 0.02 0.02) = 0.163% kept HB2 ARG+ 84 - HB3 GLU- 50 18.88 +/- 3.62 1.432% * 2.1643% (0.27 0.02 0.02) = 0.144% kept Distance limit 4.65 A violated in 3 structures by 0.56 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. Peak 2410 (0.91, 4.00, 70.60 ppm): 14 chemical-shift based assignments, quality = 0.413, support = 0.545, residual support = 0.957: QD1 LEU 17 - HB THR 95 6.26 +/- 2.39 27.492% * 33.4194% (0.17 0.82 1.51) = 63.067% kept QG2 VAL 40 - HB THR 95 10.66 +/- 3.13 11.059% * 22.5813% (0.86 0.11 0.02) = 17.142% kept QG1 VAL 47 - HB THR 95 11.87 +/- 2.77 8.568% * 17.1299% (0.91 0.08 0.02) = 10.075% kept QD1 LEU 67 - HB THR 95 13.86 +/- 3.70 7.595% * 4.5649% (0.94 0.02 0.02) = 2.380% kept QG2 VAL 87 - HB THR 95 12.46 +/- 2.86 7.051% * 4.1766% (0.86 0.02 0.02) = 2.021% kept QG2 VAL 80 - HB THR 95 13.22 +/- 4.12 7.923% * 2.8247% (0.58 0.02 0.02) = 1.536% kept QG1 VAL 80 - HB THR 95 13.31 +/- 3.70 5.504% * 2.6366% (0.54 0.02 0.02) = 0.996% kept HG3 LYS+ 117 - HB THR 95 19.71 +/- 8.49 3.044% * 4.6468% (0.96 0.02 0.02) = 0.971% kept HB2 ARG+ 84 - HB THR 95 14.06 +/- 4.88 8.818% * 1.0368% (0.21 0.02 0.02) = 0.628% kept HG12 ILE 68 - HB THR 95 18.85 +/- 6.81 3.163% * 1.9146% (0.39 0.02 0.02) = 0.416% kept QG2 VAL 105 - HB THR 95 19.70 +/- 4.00 4.720% * 0.9216% (0.19 0.02 0.02) = 0.299% kept HG3 LYS+ 110 - HB THR 95 21.36 +/- 4.69 1.735% * 2.2669% (0.47 0.02 0.02) = 0.270% kept QG1 VAL 105 - HB THR 95 20.40 +/- 3.46 2.161% * 0.7186% (0.15 0.02 0.02) = 0.107% kept QG2 VAL 125 - HB THR 95 21.04 +/- 4.01 1.169% * 1.1613% (0.24 0.02 0.02) = 0.093% Distance limit 4.77 A violated in 5 structures by 0.99 A, kept. Peak 2414 (0.68, 4.00, 70.69 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 2.69, residual support = 15.5: T HG12 ILE 19 - HB THR 95 5.89 +/- 3.16 28.474% * 45.6731% (0.95 10.00 2.58 14.07) = 50.424% kept T QD1 ILE 19 - HB THR 95 5.51 +/- 2.37 22.499% * 43.0133% (0.90 10.00 2.41 14.07) = 37.523% kept QG2 VAL 94 - HB THR 95 4.89 +/- 0.97 30.514% * 9.4356% (0.94 1.00 4.20 25.95) = 11.163% kept QG2 THR 96 - HB THR 95 6.32 +/- 0.79 13.259% * 1.7138% (0.30 1.00 2.38 21.67) = 0.881% kept QG2 ILE 48 - HB THR 95 14.23 +/- 2.73 1.575% * 0.0466% (0.97 1.00 0.02 0.02) = 0.003% QG2 ILE 68 - HB THR 95 16.70 +/- 5.46 1.589% * 0.0450% (0.94 1.00 0.02 0.02) = 0.003% QG2 ILE 101 - HB THR 95 13.60 +/- 1.78 1.198% * 0.0353% (0.73 1.00 0.02 0.02) = 0.002% QG1 VAL 62 - HB THR 95 15.95 +/- 3.04 0.891% * 0.0373% (0.78 1.00 0.02 0.02) = 0.001% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 2416 (0.70, 0.39, 29.23 ppm): 10 chemical-shift based assignments, quality = 0.829, support = 6.97, residual support = 179.3: O QG2 ILE 48 - HG12 ILE 48 2.71 +/- 0.45 69.570% * 98.2809% (0.83 10.0 6.98 179.57) = 99.856% kept QG2 ILE 101 - HG12 ILE 48 9.39 +/- 3.11 6.935% * 1.2815% (0.89 1.0 0.24 0.10) = 0.130% kept QG1 VAL 40 - HG12 ILE 48 9.64 +/- 3.27 12.894% * 0.0266% (0.22 1.0 0.02 0.02) = 0.005% QD1 ILE 19 - HG12 ILE 48 10.99 +/- 2.34 3.913% * 0.0604% (0.51 1.0 0.02 0.02) = 0.003% QG2 THR 96 - HG12 ILE 48 13.24 +/- 2.69 1.676% * 0.1064% (0.90 1.0 0.02 0.02) = 0.003% HG12 ILE 19 - HG12 ILE 48 14.00 +/- 2.80 1.453% * 0.0478% (0.40 1.0 0.02 0.02) = 0.001% HG LEU 74 - HG12 ILE 48 15.09 +/- 2.71 0.667% * 0.0690% (0.58 1.0 0.02 0.02) = 0.001% QG2 ILE 68 - HG12 ILE 48 14.15 +/- 2.49 0.860% * 0.0519% (0.44 1.0 0.02 0.02) = 0.001% QG2 VAL 94 - HG12 ILE 48 14.26 +/- 1.87 0.664% * 0.0519% (0.44 1.0 0.02 0.02) = 0.001% QD1 ILE 68 - HG12 ILE 48 12.63 +/- 2.15 1.369% * 0.0237% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 2419 (0.39, 1.46, 29.22 ppm): 2 chemical-shift based assignments, quality = 0.905, support = 5.34, residual support = 179.6: O T HG12 ILE 48 - HG13 ILE 48 1.75 +/- 0.00 64.616% * 50.0000% (0.90 10.0 10.00 5.32 179.57) = 64.616% kept O T QD1 ILE 48 - HG13 ILE 48 2.14 +/- 0.01 35.384% * 50.0000% (0.90 10.0 10.00 5.39 179.57) = 35.384% kept Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 2421 (0.39, 0.39, 29.23 ppm): 1 diagonal assignment: HG12 ILE 48 - HG12 ILE 48 (0.85) kept Peak 2428 (-0.28, 4.29, 70.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2432 (7.35, 1.59, 29.06 ppm): 10 chemical-shift based assignments, quality = 0.497, support = 4.09, residual support = 36.8: QE PHE 34 - HD3 LYS+ 32 3.50 +/- 1.26 38.986% * 42.5478% (0.54 4.08 36.83) = 54.830% kept HZ PHE 34 - HD3 LYS+ 32 4.62 +/- 1.91 23.875% * 43.8660% (0.54 4.21 36.83) = 34.618% kept QD PHE 34 - HD3 LYS+ 32 4.49 +/- 1.07 25.385% * 12.4403% (0.17 3.86 36.83) = 10.439% kept HE22 GLN 102 - HD3 LYS+ 60 13.25 +/- 4.88 4.551% * 0.6495% (0.06 0.54 0.02) = 0.098% HZ2 TRP 51 - HD3 LYS+ 32 15.17 +/- 2.16 1.273% * 0.2086% (0.54 0.02 0.02) = 0.009% HE22 GLN 102 - HD3 LYS+ 32 18.63 +/- 3.21 0.532% * 0.2086% (0.54 0.02 0.02) = 0.004% HZ2 TRP 51 - HD3 LYS+ 60 12.34 +/- 3.75 1.883% * 0.0239% (0.06 0.02 0.02) = 0.001% QE PHE 34 - HD3 LYS+ 60 14.99 +/- 3.45 1.419% * 0.0239% (0.06 0.02 0.02) = 0.001% HZ PHE 34 - HD3 LYS+ 60 16.74 +/- 4.11 1.051% * 0.0239% (0.06 0.02 0.02) = 0.001% QD PHE 34 - HD3 LYS+ 60 15.87 +/- 3.13 1.045% * 0.0074% (0.02 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.01 A, kept. Peak 2434 (4.52, 1.58, 28.84 ppm): 12 chemical-shift based assignments, quality = 0.345, support = 0.02, residual support = 0.0265: HB THR 46 - HD3 LYS+ 32 10.42 +/- 2.98 14.206% * 14.1447% (0.40 0.02 0.02) = 24.767% kept HB THR 46 - HD3 LYS+ 60 13.58 +/- 2.41 5.802% * 22.6057% (0.64 0.02 0.02) = 16.165% kept HA ALA 103 - HD3 LYS+ 60 15.90 +/- 6.30 9.216% * 13.9880% (0.40 0.02 0.02) = 15.890% kept HB THR 79 - HD3 LYS+ 60 18.93 +/- 6.96 7.126% * 11.2257% (0.32 0.02 0.02) = 9.860% kept HB THR 79 - HD3 LYS+ 32 16.02 +/- 5.68 11.108% * 7.0240% (0.20 0.02 0.02) = 9.617% kept HA LEU 17 - HD3 LYS+ 32 8.61 +/- 2.36 19.909% * 2.8558% (0.08 0.02 0.11) = 7.008% kept HA SER 77 - HD3 LYS+ 60 17.07 +/- 6.86 8.530% * 4.5640% (0.13 0.02 0.02) = 4.798% kept HA LEU 17 - HD3 LYS+ 60 19.69 +/- 5.74 7.562% * 4.5640% (0.13 0.02 0.02) = 4.254% kept HA CYS 123 - HD3 LYS+ 32 19.15 +/- 6.72 8.583% * 2.8558% (0.08 0.02 0.02) = 3.021% kept HA CYS 123 - HD3 LYS+ 60 19.52 +/- 6.26 3.326% * 4.5640% (0.13 0.02 0.02) = 1.871% kept HA ALA 103 - HD3 LYS+ 32 21.97 +/- 3.82 1.541% * 8.7525% (0.25 0.02 0.02) = 1.662% kept HA SER 77 - HD3 LYS+ 32 16.61 +/- 4.19 3.090% * 2.8558% (0.08 0.02 0.02) = 1.088% kept Distance limit 4.73 A violated in 9 structures by 1.37 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. Peak 2435 (3.10, 3.08, 28.99 ppm): 3 chemical-shift based assignments, quality = 0.0675, support = 0.891, residual support = 6.31: HA1 GLY 58 - HB3 TRP 51 6.66 +/- 1.92 42.424% * 63.4810% (0.04 1.20 7.00) = 68.936% kept HA VAL 47 - HB3 TRP 51 7.85 +/- 2.31 33.923% * 34.0575% (0.13 0.21 5.01) = 29.573% kept HB3 ASP- 25 - HB3 TRP 51 9.81 +/- 2.88 23.653% * 2.4616% (0.10 0.02 0.02) = 1.490% kept Distance limit 3.48 A violated in 11 structures by 1.90 A, kept. Peak 2436 (2.06, 2.10, 28.82 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2437 (2.05, 2.02, 29.04 ppm): 3 diagonal assignments: HB3 GLU- 54 - HB3 GLU- 54 (0.22) kept HB2 GLU- 45 - HB2 GLU- 45 (0.20) kept HB3 GLU- 45 - HB3 GLU- 45 (0.17) kept Peak 2440 (1.59, 1.58, 28.87 ppm): 2 diagonal assignments: HD3 LYS+ 60 - HD3 LYS+ 60 (0.28) kept HD3 LYS+ 32 - HD3 LYS+ 32 (0.23) kept Peak 2441 (8.27, 4.15, 70.06 ppm): 7 chemical-shift based assignments, quality = 0.372, support = 2.92, residual support = 21.6: O HN THR 106 - HB THR 106 2.85 +/- 0.54 96.765% * 99.3725% (0.37 10.0 2.92 21.56) = 99.996% kept HN ASP- 115 - HB THR 106 17.58 +/- 4.60 1.099% * 0.1146% (0.43 1.0 0.02 0.02) = 0.001% HN ASP- 28 - HB THR 106 19.19 +/- 6.20 0.828% * 0.1069% (0.40 1.0 0.02 0.02) = 0.001% HN ASN 89 - HB THR 106 26.78 +/- 6.90 0.345% * 0.1744% (0.65 1.0 0.02 0.02) = 0.001% HN GLN 16 - HB THR 106 26.84 +/- 6.82 0.346% * 0.1694% (0.63 1.0 0.02 0.02) = 0.001% HN ALA 91 - HB THR 106 26.01 +/- 7.00 0.448% * 0.0331% (0.12 1.0 0.02 0.02) = 0.000% HN GLU- 12 - HB THR 106 30.42 +/- 7.53 0.169% * 0.0291% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 2442 (7.87, 4.04, 70.02 ppm): 4 chemical-shift based assignments, quality = 0.654, support = 3.45, residual support = 25.7: O HN THR 38 - HB THR 38 2.69 +/- 0.44 81.470% * 99.7126% (0.65 10.0 3.45 25.66) = 99.978% kept HN LEU 90 - HB THR 38 13.36 +/- 5.56 8.879% * 0.0997% (0.65 1.0 0.02 0.02) = 0.011% HN LYS+ 44 - HB THR 38 8.62 +/- 1.69 5.789% * 0.0790% (0.52 1.0 0.02 0.02) = 0.006% HD22 ASN 89 - HB THR 38 15.24 +/- 5.93 3.862% * 0.1087% (0.71 1.0 0.02 0.02) = 0.005% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 2445 (4.36, 1.57, 28.63 ppm): 8 chemical-shift based assignments, quality = 0.63, support = 3.65, residual support = 35.3: HA LYS+ 60 - HD3 LYS+ 60 3.67 +/- 0.72 66.017% * 48.2644% (0.58 3.89 41.67) = 72.485% kept HB THR 61 - HD3 LYS+ 60 7.23 +/- 1.49 23.888% * 50.5318% (0.77 3.03 18.52) = 27.460% kept HA TRP 51 - HD3 LYS+ 60 12.18 +/- 2.34 4.381% * 0.2625% (0.61 0.02 0.02) = 0.026% HA2 GLY 26 - HD3 LYS+ 60 15.89 +/- 4.07 1.800% * 0.3543% (0.82 0.02 0.02) = 0.015% HA SER 27 - HD3 LYS+ 60 17.09 +/- 4.38 1.985% * 0.1902% (0.44 0.02 0.02) = 0.009% HA ALA 37 - HD3 LYS+ 60 20.54 +/- 3.99 0.566% * 0.2047% (0.47 0.02 0.02) = 0.003% HA SER 88 - HD3 LYS+ 60 23.51 +/- 5.22 0.824% * 0.0805% (0.19 0.02 0.02) = 0.002% HA ALA 91 - HD3 LYS+ 60 24.25 +/- 4.91 0.539% * 0.1116% (0.26 0.02 0.02) = 0.001% Distance limit 4.10 A violated in 0 structures by 0.04 A, kept. Peak 2450 (4.17, 4.16, 70.07 ppm): 1 diagonal assignment: HB THR 106 - HB THR 106 (0.91) kept Peak 2454 (4.03, 4.03, 70.09 ppm): 1 diagonal assignment: HB THR 38 - HB THR 38 (0.09) kept Peak 2460 (2.91, 1.57, 28.65 ppm): 12 chemical-shift based assignments, quality = 0.67, support = 1.04, residual support = 41.5: O T HE3 LYS+ 60 - HD3 LYS+ 60 2.44 +/- 0.16 79.958% * 93.1459% (0.67 10.0 10.00 1.03 41.67) = 99.650% kept HA1 GLY 58 - HD3 LYS+ 60 7.37 +/- 1.20 3.977% * 6.3517% (0.58 1.0 1.00 1.58 0.78) = 0.338% kept HB3 ASN 57 - HD3 LYS+ 60 9.27 +/- 2.15 3.789% * 0.1018% (0.73 1.0 1.00 0.02 0.02) = 0.005% HB2 CYS 121 - HD3 LYS+ 60 16.76 +/- 6.45 3.171% * 0.1057% (0.76 1.0 1.00 0.02 0.02) = 0.004% HB2 HIS+ 98 - HD3 LYS+ 60 16.10 +/- 4.16 0.617% * 0.1216% (0.88 1.0 1.00 0.02 0.02) = 0.001% HE3 LYS+ 81 - HD3 LYS+ 60 22.19 +/- 7.23 0.468% * 0.1093% (0.79 1.0 1.00 0.02 0.02) = 0.001% T HE3 LYS+ 60 - HD3 LYS+ 32 18.89 +/- 4.32 0.389% * 0.0411% (0.03 1.0 10.00 0.02 0.02) = 0.000% HB2 CYS 121 - HD3 LYS+ 32 16.06 +/- 5.25 3.006% * 0.0047% (0.03 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 81 - HD3 LYS+ 32 18.10 +/- 6.65 2.206% * 0.0048% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB2 HIS+ 98 - HD3 LYS+ 32 14.37 +/- 3.12 0.753% * 0.0054% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB3 ASN 57 - HD3 LYS+ 32 17.63 +/- 3.91 0.842% * 0.0045% (0.03 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HD3 LYS+ 32 15.33 +/- 3.79 0.824% * 0.0035% (0.03 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 2461 (2.91, 1.50, 28.77 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2462 (2.91, 1.17, 28.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2463 (2.76, 1.17, 28.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2464 (2.18, 1.58, 28.51 ppm): 16 chemical-shift based assignments, quality = 0.288, support = 0.889, residual support = 0.271: HG2 GLU- 64 - HD3 LYS+ 60 10.01 +/- 3.82 11.697% * 30.5618% (0.40 0.91 0.11) = 35.987% kept HA1 GLY 58 - HD3 LYS+ 60 7.37 +/- 1.20 16.374% * 16.6905% (0.12 1.58 0.78) = 27.512% kept HG3 GLU- 64 - HD3 LYS+ 60 9.63 +/- 3.51 11.816% * 8.8800% (0.37 0.28 0.11) = 10.563% kept HB3 GLU- 75 - HD3 LYS+ 60 15.13 +/- 6.90 10.791% * 5.3820% (0.15 0.44 0.02) = 5.847% kept HB VAL 99 - HD3 LYS+ 60 14.11 +/- 3.67 4.908% * 11.8122% (0.37 0.37 0.02) = 5.836% kept HG2 GLN 102 - HD3 LYS+ 60 13.90 +/- 4.99 7.277% * 7.3654% (0.40 0.22 0.02) = 5.396% kept HB VAL 47 - HD3 LYS+ 60 12.26 +/- 2.55 7.607% * 5.9762% (0.10 0.70 0.02) = 4.577% kept HG2 PRO 112 - HD3 LYS+ 60 15.25 +/- 6.10 4.675% * 4.7229% (0.39 0.14 0.02) = 2.223% kept HB3 PRO 104 - HD3 LYS+ 60 17.76 +/- 5.16 1.869% * 3.6606% (0.38 0.11 0.02) = 0.689% kept HG2 PRO 104 - HD3 LYS+ 60 17.01 +/- 5.06 2.269% * 2.6581% (0.28 0.11 0.02) = 0.607% kept HG2 GLN 16 - HD3 LYS+ 60 21.38 +/- 7.07 6.447% * 0.6596% (0.39 0.02 0.02) = 0.428% kept HB2 ASP- 82 - HD3 LYS+ 60 19.04 +/- 6.53 1.487% * 0.6835% (0.40 0.02 0.02) = 0.102% kept HG2 MET 126 - HD3 LYS+ 60 26.25 +/- 7.63 3.316% * 0.3064% (0.18 0.02 0.02) = 0.102% kept HB3 LYS+ 78 - HD3 LYS+ 60 18.84 +/- 6.92 5.787% * 0.1055% (0.06 0.02 0.02) = 0.061% HB3 PRO 35 - HD3 LYS+ 60 22.01 +/- 3.93 0.947% * 0.4299% (0.25 0.02 0.02) = 0.041% HG3 GLN 16 - HD3 LYS+ 60 21.30 +/- 6.62 2.733% * 0.1055% (0.06 0.02 0.02) = 0.029% Distance limit 4.78 A violated in 7 structures by 1.04 A, kept. Peak 2465 (1.86, 1.58, 28.50 ppm): 8 chemical-shift based assignments, quality = 0.292, support = 3.53, residual support = 40.4: O HB3 LYS+ 60 - HD3 LYS+ 60 3.42 +/- 0.61 40.732% * 94.8485% (0.30 10.0 3.48 41.67) = 94.939% kept HB2 PRO 59 - HD3 LYS+ 60 3.40 +/- 0.98 44.741% * 4.5644% (0.07 1.0 4.40 17.34) = 5.018% kept HG2 PRO 112 - HD3 LYS+ 60 15.25 +/- 6.10 7.557% * 0.1618% (0.07 1.0 0.14 0.02) = 0.030% HB3 LYS+ 72 - HD3 LYS+ 60 17.58 +/- 7.05 2.326% * 0.0989% (0.32 1.0 0.02 0.02) = 0.006% HB2 LYS+ 66 - HD3 LYS+ 60 12.08 +/- 4.43 2.841% * 0.0531% (0.17 1.0 0.02 0.02) = 0.004% HG3 LYS+ 120 - HD3 LYS+ 60 18.35 +/- 6.87 1.106% * 0.0531% (0.17 1.0 0.02 0.02) = 0.001% HB2 PRO 104 - HD3 LYS+ 60 18.10 +/- 4.90 0.410% * 0.1027% (0.33 1.0 0.02 0.02) = 0.001% HB VAL 94 - HD3 LYS+ 60 21.61 +/- 4.98 0.287% * 0.1174% (0.38 1.0 0.02 0.02) = 0.001% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 2466 (1.63, 0.92, 28.65 ppm): 9 chemical-shift based assignments, quality = 0.21, support = 5.82, residual support = 115.0: O T HB ILE 68 - HG12 ILE 68 2.81 +/- 0.26 86.350% * 98.5328% (0.21 10.0 10.00 5.82 115.00) = 99.958% kept T HG LEU 43 - HG12 ILE 68 15.24 +/- 4.14 2.801% * 0.9853% (0.21 1.0 10.00 0.02 0.02) = 0.032% HB VAL 122 - HG12 ILE 68 9.92 +/- 2.71 3.883% * 0.0985% (0.21 1.0 1.00 0.02 0.02) = 0.004% HG12 ILE 101 - HG12 ILE 68 15.83 +/- 5.88 1.613% * 0.0996% (0.21 1.0 1.00 0.02 0.02) = 0.002% HG LEU 23 - HG12 ILE 68 17.10 +/- 4.75 0.948% * 0.1005% (0.21 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 78 - HG12 ILE 68 13.77 +/- 2.51 1.065% * 0.0805% (0.17 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 110 - HG12 ILE 68 16.77 +/- 6.11 1.037% * 0.0451% (0.10 1.0 1.00 0.02 0.02) = 0.001% HB3 ARG+ 22 - HG12 ILE 68 18.41 +/- 4.83 0.811% * 0.0377% (0.08 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 32 - HG12 ILE 68 18.00 +/- 5.66 1.492% * 0.0199% (0.04 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 2469 (1.57, 1.34, 28.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2470 (1.50, 1.49, 28.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2471 (1.46, 1.17, 28.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2472 (1.42, 4.04, 70.00 ppm): 12 chemical-shift based assignments, quality = 0.678, support = 3.01, residual support = 25.5: O QG2 THR 38 - HB THR 38 2.16 +/- 0.01 70.038% * 91.4400% (0.68 10.0 3.02 25.66) = 99.018% kept QB ALA 37 - HB THR 38 4.85 +/- 0.72 7.910% * 7.8494% (0.68 1.0 1.72 5.26) = 0.960% kept HG LEU 90 - HB THR 38 12.59 +/- 5.47 11.838% * 0.0433% (0.32 1.0 0.02 0.02) = 0.008% HD3 LYS+ 44 - HB THR 38 10.00 +/- 2.71 4.207% * 0.1033% (0.77 1.0 0.02 0.02) = 0.007% QB ALA 91 - HB THR 38 10.95 +/- 3.69 2.325% * 0.0973% (0.72 1.0 0.02 0.02) = 0.003% QB ALA 93 - HB THR 38 10.65 +/- 3.47 2.427% * 0.0682% (0.51 1.0 0.02 0.02) = 0.003% HG LEU 67 - HB THR 38 16.39 +/- 3.57 0.302% * 0.0724% (0.54 1.0 0.02 0.02) = 0.000% HD3 LYS+ 113 - HB THR 38 20.48 +/- 4.97 0.173% * 0.0806% (0.60 1.0 0.02 0.02) = 0.000% HG3 LYS+ 113 - HB THR 38 20.36 +/- 4.57 0.174% * 0.0682% (0.51 1.0 0.02 0.02) = 0.000% HD3 LYS+ 20 - HB THR 38 13.64 +/- 2.12 0.337% * 0.0325% (0.24 1.0 0.02 0.02) = 0.000% HG3 LYS+ 55 - HB THR 38 19.54 +/- 3.43 0.130% * 0.0765% (0.57 1.0 0.02 0.02) = 0.000% HG13 ILE 100 - HB THR 38 19.32 +/- 3.18 0.137% * 0.0682% (0.51 1.0 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 2473 (1.42, 1.57, 28.60 ppm): 12 chemical-shift based assignments, quality = 0.564, support = 0.02, residual support = 0.02: HD3 LYS+ 44 - HD3 LYS+ 60 13.21 +/- 3.83 11.767% * 11.3016% (0.71 0.02 0.02) = 15.516% kept HG3 LYS+ 55 - HD3 LYS+ 60 11.30 +/- 4.18 16.193% * 7.7287% (0.49 0.02 0.02) = 14.602% kept HG13 ILE 100 - HD3 LYS+ 60 14.67 +/- 4.63 14.337% * 8.6755% (0.55 0.02 0.02) = 14.512% kept HG LEU 67 - HD3 LYS+ 60 14.15 +/- 5.43 12.593% * 9.1304% (0.58 0.02 0.02) = 13.415% kept HD3 LYS+ 113 - HD3 LYS+ 60 18.08 +/- 8.58 9.306% * 8.2066% (0.52 0.02 0.02) = 8.910% kept QG2 THR 38 - HD3 LYS+ 60 15.08 +/- 3.79 6.975% * 9.5666% (0.60 0.02 0.02) = 7.785% kept HG3 LYS+ 113 - HD3 LYS+ 60 17.83 +/- 7.80 8.568% * 6.7640% (0.43 0.02 0.02) = 6.762% kept QB ALA 93 - HD3 LYS+ 60 19.20 +/- 3.96 5.201% * 8.6755% (0.55 0.02 0.02) = 5.264% kept QB ALA 91 - HD3 LYS+ 60 19.80 +/- 4.02 4.263% * 10.3634% (0.65 0.02 0.02) = 5.155% kept QB ALA 37 - HD3 LYS+ 60 17.78 +/- 3.38 3.371% * 11.0287% (0.70 0.02 0.02) = 4.337% kept HD3 LYS+ 20 - HD3 LYS+ 60 16.63 +/- 3.68 4.418% * 4.4839% (0.28 0.02 0.02) = 2.312% kept HG LEU 90 - HD3 LYS+ 60 22.62 +/- 5.94 3.008% * 4.0753% (0.26 0.02 0.02) = 1.430% kept Distance limit 3.02 A violated in 17 structures by 3.89 A, eliminated. Peak unassigned. Peak 2474 (1.17, 4.16, 70.07 ppm): 5 chemical-shift based assignments, quality = 0.938, support = 1.93, residual support = 21.6: O T QG2 THR 106 - HB THR 106 2.16 +/- 0.01 98.631% * 99.7048% (0.94 10.0 10.00 1.93 21.56) = 99.999% kept HB2 LEU 74 - HB THR 106 18.00 +/- 5.74 0.643% * 0.0865% (0.81 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 59 - HB THR 106 19.57 +/- 4.49 0.344% * 0.0833% (0.78 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 43 - HB THR 106 21.02 +/- 5.04 0.216% * 0.0977% (0.92 1.0 1.00 0.02 0.02) = 0.000% QB ALA 33 - HB THR 106 21.89 +/- 4.79 0.166% * 0.0277% (0.26 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 2475 (1.18, 1.49, 28.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2476 (1.18, 1.17, 28.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2477 (1.16, 1.58, 28.63 ppm): 7 chemical-shift based assignments, quality = 0.669, support = 2.93, residual support = 17.3: HG3 PRO 59 - HD3 LYS+ 60 3.48 +/- 0.41 74.661% * 96.9195% (0.67 2.94 17.34) = 99.703% kept HB2 LEU 74 - HD3 LYS+ 60 14.58 +/- 6.08 14.412% * 1.2869% (0.28 0.09 0.02) = 0.256% kept QG2 THR 106 - HD3 LYS+ 60 16.73 +/- 4.42 2.025% * 0.4888% (0.50 0.02 0.02) = 0.014% HB2 LEU 43 - HD3 LYS+ 60 14.39 +/- 2.59 1.633% * 0.5623% (0.57 0.02 0.02) = 0.013% HD3 LYS+ 111 - HD3 LYS+ 60 18.52 +/- 6.86 5.682% * 0.1039% (0.11 0.02 0.02) = 0.008% QB ALA 33 - HD3 LYS+ 60 17.93 +/- 3.22 0.738% * 0.4888% (0.50 0.02 0.02) = 0.005% HG3 LYS+ 32 - HD3 LYS+ 60 17.82 +/- 3.82 0.848% * 0.1499% (0.15 0.02 0.02) = 0.002% Distance limit 4.01 A violated in 0 structures by 0.03 A, kept. Peak 2478 (0.93, 1.58, 28.57 ppm): 12 chemical-shift based assignments, quality = 0.355, support = 0.624, residual support = 0.4: QG2 VAL 62 - HD3 LYS+ 60 8.37 +/- 1.26 18.922% * 75.4294% (0.36 0.69 0.45) = 89.303% kept QG2 VAL 99 - HD3 LYS+ 60 11.67 +/- 3.17 9.731% * 3.3295% (0.12 0.09 0.02) = 2.027% kept QG2 ILE 29 - HD3 LYS+ 60 10.92 +/- 3.03 13.844% * 1.7549% (0.29 0.02 0.02) = 1.520% kept QG2 VAL 73 - HD3 LYS+ 60 14.04 +/- 5.95 11.079% * 1.8635% (0.31 0.02 0.02) = 1.292% kept QG2 VAL 80 - HD3 LYS+ 60 14.57 +/- 6.27 9.705% * 1.8635% (0.31 0.02 0.02) = 1.132% kept QG2 VAL 105 - HD3 LYS+ 60 15.34 +/- 4.36 6.097% * 2.7068% (0.45 0.02 0.02) = 1.033% kept QG1 VAL 105 - HD3 LYS+ 60 15.78 +/- 4.26 5.434% * 2.7068% (0.45 0.02 0.02) = 0.920% kept HG12 ILE 68 - HD3 LYS+ 60 15.12 +/- 6.33 5.716% * 2.3532% (0.39 0.02 0.02) = 0.842% kept QD1 LEU 17 - HD3 LYS+ 60 16.14 +/- 4.30 4.065% * 2.7128% (0.45 0.02 0.02) = 0.690% kept HB2 ARG+ 84 - HD3 LYS+ 60 19.33 +/- 5.38 3.789% * 2.6888% (0.44 0.02 0.02) = 0.637% kept HG3 LYS+ 110 - HD3 LYS+ 60 19.54 +/- 6.05 2.741% * 2.1723% (0.36 0.02 0.02) = 0.373% kept HG3 LYS+ 117 - HD3 LYS+ 60 19.64 +/- 8.20 8.877% * 0.4186% (0.07 0.02 0.02) = 0.232% kept Distance limit 4.72 A violated in 11 structures by 1.72 A, kept. Peak 2479 (0.91, 4.04, 70.01 ppm): 13 chemical-shift based assignments, quality = 0.563, support = 2.07, residual support = 4.44: QG2 VAL 40 - HB THR 38 5.31 +/- 1.77 27.071% * 67.5859% (0.56 2.24 4.92) = 88.412% kept HG3 LYS+ 117 - HB THR 38 18.32 +/- 7.86 7.481% * 28.7056% (0.61 0.88 0.87) = 10.377% kept QG2 VAL 87 - HB THR 38 11.69 +/- 5.54 15.173% * 0.6026% (0.56 0.02 0.02) = 0.442% kept QG1 VAL 80 - HB THR 38 12.07 +/- 5.16 10.942% * 0.3959% (0.37 0.02 0.02) = 0.209% kept QG2 VAL 80 - HB THR 38 11.81 +/- 5.35 10.042% * 0.3696% (0.34 0.02 0.02) = 0.179% kept QG1 VAL 47 - HB THR 38 10.23 +/- 1.95 4.349% * 0.6300% (0.59 0.02 0.02) = 0.132% kept QD1 LEU 67 - HB THR 38 13.60 +/- 3.15 2.638% * 0.6470% (0.60 0.02 0.02) = 0.082% HG12 ILE 68 - HB THR 38 17.93 +/- 5.16 6.542% * 0.2450% (0.23 0.02 0.02) = 0.077% QD1 LEU 17 - HB THR 38 8.55 +/- 2.52 10.994% * 0.1007% (0.09 0.02 0.02) = 0.054% HB2 ARG+ 84 - HB THR 38 13.46 +/- 5.54 3.345% * 0.1292% (0.12 0.02 0.02) = 0.021% HG3 LYS+ 110 - HB THR 38 22.34 +/- 4.23 0.454% * 0.2927% (0.27 0.02 0.02) = 0.006% QG2 VAL 125 - HB THR 38 20.43 +/- 3.27 0.549% * 0.1815% (0.17 0.02 0.02) = 0.005% QG2 VAL 105 - HB THR 38 21.37 +/- 3.85 0.418% * 0.1143% (0.11 0.02 0.02) = 0.002% Distance limit 4.43 A violated in 0 structures by 0.18 A, kept. Peak 2480 (0.77, 1.78, 28.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2481 (0.70, 1.58, 28.48 ppm): 10 chemical-shift based assignments, quality = 0.308, support = 1.16, residual support = 3.19: QG2 ILE 48 - HD3 LYS+ 60 7.16 +/- 2.25 28.676% * 68.0867% (0.32 1.33 3.82) = 83.030% kept QG2 ILE 101 - HD3 LYS+ 60 11.29 +/- 4.25 14.910% * 14.6074% (0.34 0.27 0.02) = 9.262% kept QG1 VAL 62 - HD3 LYS+ 60 8.93 +/- 1.31 14.104% * 6.8183% (0.06 0.72 0.45) = 4.089% kept HG LEU 74 - HD3 LYS+ 60 15.20 +/- 6.30 10.289% * 6.4572% (0.17 0.25 0.02) = 2.825% kept QG2 ILE 68 - HD3 LYS+ 60 13.69 +/- 5.66 14.158% * 0.6996% (0.22 0.02 0.02) = 0.421% kept QD1 ILE 19 - HD3 LYS+ 60 14.37 +/- 2.69 3.370% * 0.7853% (0.25 0.02 0.02) = 0.113% kept QG2 THR 96 - HD3 LYS+ 60 16.29 +/- 3.80 2.289% * 1.0230% (0.32 0.02 0.02) = 0.100% QG1 VAL 40 - HD3 LYS+ 60 12.98 +/- 3.84 8.843% * 0.1669% (0.05 0.02 0.02) = 0.063% QG2 VAL 94 - HD3 LYS+ 60 17.38 +/- 4.14 1.666% * 0.6996% (0.22 0.02 0.02) = 0.050% HG12 ILE 19 - HD3 LYS+ 60 17.92 +/- 3.23 1.696% * 0.6560% (0.21 0.02 0.02) = 0.047% Distance limit 4.57 A violated in 5 structures by 1.02 A, kept. Peak 2482 (0.62, 1.58, 28.44 ppm): 2 chemical-shift based assignments, quality = 0.089, support = 1.32, residual support = 3.81: QG2 ILE 48 - HD3 LYS+ 60 7.16 +/- 2.25 64.872% * 99.4567% (0.09 1.33 3.82) = 99.705% kept QD1 LEU 23 - HD3 LYS+ 60 10.18 +/- 2.59 35.128% * 0.5433% (0.03 0.02 0.02) = 0.295% kept Distance limit 4.78 A violated in 10 structures by 1.71 A, kept. Not enough quality. Peak unassigned. Peak 2483 (9.31, 1.62, 28.17 ppm): 4 chemical-shift based assignments, quality = 0.56, support = 3.79, residual support = 101.6: HN LEU 23 - HG LEU 23 3.77 +/- 0.76 65.449% * 55.0913% (0.44 4.53 132.91) = 71.833% kept HN ILE 29 - HG LEU 23 5.25 +/- 1.02 31.904% * 44.2863% (0.86 1.88 21.63) = 28.148% kept HN ILE 29 - HB VAL 122 16.72 +/- 3.99 1.780% * 0.4103% (0.75 0.02 0.02) = 0.015% HN LEU 23 - HB VAL 122 18.64 +/- 4.44 0.868% * 0.2121% (0.39 0.02 0.02) = 0.004% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 2485 (4.99, 1.38, 28.44 ppm): 4 chemical-shift based assignments, quality = 0.734, support = 4.86, residual support = 113.1: O HA ILE 68 - HG13 ILE 68 3.27 +/- 0.58 78.587% * 88.7373% (0.74 10.0 4.89 115.00) = 98.216% kept HA SER 69 - HG13 ILE 68 6.73 +/- 0.45 11.325% * 11.1472% (0.60 1.0 3.08 10.99) = 1.778% kept HA PRO 31 - HG13 ILE 68 18.27 +/- 6.69 2.435% * 0.0903% (0.75 1.0 0.02 0.02) = 0.003% HA MET 97 - HG13 ILE 68 17.46 +/- 6.86 7.652% * 0.0252% (0.21 1.0 0.02 0.02) = 0.003% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 2486 (4.99, 0.93, 28.37 ppm): 5 chemical-shift based assignments, quality = 0.819, support = 5.89, residual support = 110.8: O HA ILE 68 - HG12 ILE 68 2.84 +/- 0.59 79.414% * 81.1714% (0.82 10.0 5.96 115.00) = 95.976% kept HA SER 69 - HG12 ILE 68 6.20 +/- 0.63 14.446% * 18.6858% (0.89 1.0 4.22 10.99) = 4.019% kept HA PRO 31 - HG12 ILE 68 18.31 +/- 6.14 3.093% * 0.0864% (0.87 1.0 0.02 0.02) = 0.004% HA MET 97 - HG12 ILE 68 17.45 +/- 6.45 2.342% * 0.0420% (0.42 1.0 0.02 0.02) = 0.001% HA ALA 33 - HG12 ILE 68 19.48 +/- 6.03 0.706% * 0.0144% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 2487 (4.51, 2.91, 28.20 ppm): 5 chemical-shift based assignments, quality = 0.623, support = 0.11, residual support = 0.0935: HA CYS 123 - HB2 CYS 121 6.58 +/- 0.79 47.268% * 62.7827% (0.62 0.12 0.11) = 85.952% kept HA SER 77 - HB2 CYS 121 9.14 +/- 3.00 28.473% * 10.0771% (0.62 0.02 0.02) = 8.310% kept HB THR 79 - HB2 CYS 121 13.07 +/- 2.70 6.683% * 13.6027% (0.84 0.02 0.02) = 2.633% kept HB THR 46 - HB2 CYS 121 16.74 +/- 4.41 7.008% * 10.0771% (0.62 0.02 0.02) = 2.045% kept HA LYS+ 32 - HB2 CYS 121 17.13 +/- 5.28 10.568% * 3.4604% (0.21 0.02 0.02) = 1.059% kept Distance limit 4.68 A violated in 7 structures by 1.36 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. Peak 2491 (2.92, 2.91, 28.25 ppm): 1 diagonal assignment: HB2 CYS 121 - HB2 CYS 121 (0.95) kept Peak 2495 (1.67, 0.68, 28.31 ppm): 9 chemical-shift based assignments, quality = 0.733, support = 4.82, residual support = 106.9: O T HG13 ILE 19 - HG12 ILE 19 1.75 +/- 0.00 81.951% * 89.0702% (0.73 10.0 10.00 4.88 108.96) = 98.001% kept HB3 MET 97 - HG12 ILE 19 5.87 +/- 2.17 15.837% * 9.3818% (0.83 1.0 1.00 1.86 3.85) = 1.995% kept T HD3 LYS+ 55 - HG12 ILE 19 18.83 +/- 4.13 0.148% * 1.0110% (0.83 1.0 10.00 0.02 0.02) = 0.002% HB3 LYS+ 81 - HG12 ILE 19 16.08 +/- 5.52 0.632% * 0.1155% (0.95 1.0 1.00 0.02 0.02) = 0.001% HG3 ARG+ 84 - HG12 ILE 19 13.61 +/- 4.46 0.563% * 0.1142% (0.94 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 66 - HG12 ILE 19 15.03 +/- 3.89 0.243% * 0.0846% (0.69 1.0 1.00 0.02 0.02) = 0.000% HB ILE 100 - HG12 ILE 19 15.57 +/- 2.19 0.139% * 0.0891% (0.73 1.0 1.00 0.02 0.02) = 0.000% HB3 ARG+ 22 - HG12 ILE 19 10.62 +/- 1.58 0.458% * 0.0259% (0.21 1.0 1.00 0.02 0.19) = 0.000% HB3 MET 126 - HG12 ILE 19 27.58 +/- 4.44 0.029% * 0.1076% (0.88 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 2497 (1.38, 0.92, 28.42 ppm): 13 chemical-shift based assignments, quality = 0.843, support = 4.32, residual support = 115.0: O HG13 ILE 68 - HG12 ILE 68 1.75 +/- 0.00 94.036% * 99.4491% (0.84 10.0 4.32 115.00) = 99.997% kept QG2 THR 39 - HG12 ILE 68 12.88 +/- 4.32 0.993% * 0.0941% (0.80 1.0 0.02 0.02) = 0.001% HG LEU 67 - HG12 ILE 68 7.51 +/- 0.99 1.562% * 0.0373% (0.32 1.0 0.02 36.82) = 0.001% HD3 LYS+ 20 - HG12 ILE 68 18.01 +/- 5.50 0.434% * 0.0760% (0.64 1.0 0.02 0.02) = 0.000% HB3 LEU 17 - HG12 ILE 68 17.20 +/- 7.08 0.843% * 0.0277% (0.23 1.0 0.02 0.02) = 0.000% HB3 LYS+ 20 - HG12 ILE 68 17.11 +/- 5.78 0.492% * 0.0446% (0.38 1.0 0.02 0.02) = 0.000% HG2 LYS+ 78 - HG12 ILE 68 14.47 +/- 2.34 0.215% * 0.0796% (0.68 1.0 0.02 0.02) = 0.000% QB ALA 93 - HG12 ILE 68 16.33 +/- 5.51 0.317% * 0.0409% (0.35 1.0 0.02 0.02) = 0.000% HG13 ILE 100 - HG12 ILE 68 17.92 +/- 5.49 0.217% * 0.0409% (0.35 1.0 0.02 0.02) = 0.000% QB ALA 37 - HG12 ILE 68 16.31 +/- 4.90 0.355% * 0.0221% (0.19 1.0 0.02 0.02) = 0.000% QB ALA 11 - HG12 ILE 68 19.64 +/- 4.91 0.120% * 0.0484% (0.41 1.0 0.02 0.02) = 0.000% HG3 LYS+ 81 - HG12 ILE 68 16.44 +/- 3.61 0.216% * 0.0197% (0.17 1.0 0.02 0.02) = 0.000% HG3 ARG+ 22 - HG12 ILE 68 18.77 +/- 4.96 0.201% * 0.0197% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 2498 (0.91, 1.39, 28.32 ppm): 26 chemical-shift based assignments, quality = 0.685, support = 4.33, residual support = 114.1: O HG12 ILE 68 - HG13 ILE 68 1.75 +/- 0.00 74.673% * 78.4369% (0.68 10.0 4.32 115.00) = 98.870% kept QD1 LEU 67 - HG13 ILE 68 5.47 +/- 0.89 3.179% * 20.7199% (0.80 1.0 4.53 36.82) = 1.112% kept QG1 VAL 47 - HG13 ILE 68 13.35 +/- 3.95 6.520% * 0.0829% (0.72 1.0 0.02 0.02) = 0.009% QD1 LEU 17 - HG13 ILE 68 14.22 +/- 5.94 3.576% * 0.0429% (0.37 1.0 0.02 0.02) = 0.003% QG2 VAL 105 - HG13 ILE 68 14.85 +/- 6.25 2.564% * 0.0469% (0.41 1.0 0.02 0.02) = 0.002% QG2 VAL 80 - HG13 ILE 68 11.64 +/- 2.73 0.552% * 0.0991% (0.86 1.0 0.02 0.02) = 0.001% QG2 VAL 40 - HG13 ILE 68 13.05 +/- 4.11 0.467% * 0.0739% (0.64 1.0 0.02 0.02) = 0.001% HB2 ARG+ 84 - HG13 ILE 68 14.13 +/- 4.18 0.650% * 0.0512% (0.45 1.0 0.02 0.02) = 0.001% QG1 VAL 105 - HG13 ILE 68 15.63 +/- 6.26 0.775% * 0.0390% (0.34 1.0 0.02 0.02) = 0.001% QG1 VAL 80 - HG13 ILE 68 11.59 +/- 3.02 0.545% * 0.0352% (0.31 1.0 0.02 0.02) = 0.000% HG3 LYS+ 117 - HG13 ILE 68 16.47 +/- 3.55 0.172% * 0.0991% (0.86 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - HG13 ILE 68 17.14 +/- 6.41 0.189% * 0.0873% (0.76 1.0 0.02 0.02) = 0.000% QG2 VAL 87 - HG13 ILE 68 16.02 +/- 4.18 0.222% * 0.0739% (0.64 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - HG13 ILE 100 18.65 +/- 6.59 1.501% * 0.0108% (0.09 1.0 0.02 0.02) = 0.000% QG1 VAL 47 - HG13 ILE 100 10.32 +/- 3.67 1.129% * 0.0103% (0.09 1.0 0.02 0.02) = 0.000% QD1 LEU 67 - HG13 ILE 100 13.96 +/- 4.55 0.661% * 0.0114% (0.10 1.0 0.02 0.27) = 0.000% QG1 VAL 105 - HG13 ILE 100 12.21 +/- 2.77 0.690% * 0.0048% (0.04 1.0 0.02 0.02) = 0.000% QG2 VAL 80 - HG13 ILE 100 15.80 +/- 4.20 0.252% * 0.0123% (0.11 1.0 0.02 0.02) = 0.000% QG2 VAL 105 - HG13 ILE 100 11.95 +/- 2.55 0.503% * 0.0058% (0.05 1.0 0.02 0.02) = 0.000% QG2 VAL 40 - HG13 ILE 100 14.03 +/- 3.30 0.316% * 0.0092% (0.08 1.0 0.02 0.02) = 0.000% HG12 ILE 68 - HG13 ILE 100 17.92 +/- 5.49 0.171% * 0.0098% (0.09 1.0 0.02 0.02) = 0.000% QG1 VAL 80 - HG13 ILE 100 15.82 +/- 4.70 0.299% * 0.0044% (0.04 1.0 0.02 0.02) = 0.000% QD1 LEU 17 - HG13 ILE 100 14.97 +/- 3.44 0.201% * 0.0053% (0.05 1.0 0.02 0.02) = 0.000% HG3 LYS+ 117 - HG13 ILE 100 22.84 +/- 5.38 0.056% * 0.0123% (0.11 1.0 0.02 0.02) = 0.000% QG2 VAL 87 - HG13 ILE 100 19.97 +/- 2.93 0.064% * 0.0092% (0.08 1.0 0.02 0.02) = 0.000% HB2 ARG+ 84 - HG13 ILE 100 20.33 +/- 4.26 0.073% * 0.0064% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 2499 (0.92, 0.92, 28.38 ppm): 1 diagonal assignment: HG12 ILE 68 - HG12 ILE 68 (0.89) kept Peak 2500 (0.73, 0.92, 28.40 ppm): 8 chemical-shift based assignments, quality = 0.878, support = 4.59, residual support = 114.6: O QD1 ILE 68 - HG12 ILE 68 2.14 +/- 0.01 86.005% * 94.0864% (0.88 10.0 4.60 115.00) = 99.651% kept HG LEU 74 - HG12 ILE 68 6.87 +/- 1.60 4.972% * 5.5921% (0.61 1.0 1.73 6.32) = 0.342% kept HG3 LYS+ 66 - HG12 ILE 68 7.94 +/- 1.89 3.669% * 0.0818% (0.76 1.0 0.02 0.02) = 0.004% QG1 VAL 40 - HG12 ILE 68 13.18 +/- 4.45 1.192% * 0.0935% (0.87 1.0 0.02 0.02) = 0.001% QG2 ILE 101 - HG12 ILE 68 13.13 +/- 4.95 1.704% * 0.0472% (0.44 1.0 0.02 0.02) = 0.001% QG2 ILE 48 - HG12 ILE 68 12.84 +/- 2.77 0.826% * 0.0616% (0.58 1.0 0.02 0.02) = 0.001% QG2 THR 96 - HG12 ILE 68 15.79 +/- 5.40 0.977% * 0.0210% (0.20 1.0 0.02 0.02) = 0.000% HG3 LYS+ 44 - HG12 ILE 68 15.56 +/- 4.16 0.654% * 0.0165% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 2501 (0.71, 3.92, 69.55 ppm): 10 chemical-shift based assignments, quality = 0.752, support = 2.26, residual support = 27.7: O QG2 THR 96 - HB THR 96 2.16 +/- 0.02 75.908% * 95.6824% (0.75 10.0 2.27 27.80) = 99.609% kept QG2 VAL 94 - HB THR 96 7.16 +/- 1.67 13.189% * 1.5399% (0.29 1.0 0.85 0.31) = 0.279% kept HG12 ILE 19 - HB THR 96 8.45 +/- 2.66 3.556% * 1.4118% (0.26 1.0 0.86 0.51) = 0.069% QD1 ILE 19 - HB THR 96 7.72 +/- 1.72 2.889% * 1.0125% (0.34 1.0 0.47 0.51) = 0.040% QG2 ILE 48 - HB THR 96 14.14 +/- 3.18 0.849% * 0.0868% (0.68 1.0 0.02 0.02) = 0.001% QG2 ILE 101 - HB THR 96 11.90 +/- 1.73 0.578% * 0.0939% (0.74 1.0 0.02 0.02) = 0.001% QG1 VAL 40 - HB THR 96 13.44 +/- 4.40 1.000% * 0.0329% (0.26 1.0 0.02 0.02) = 0.000% HG LEU 74 - HB THR 96 16.65 +/- 5.13 0.439% * 0.0738% (0.58 1.0 0.02 0.02) = 0.000% QD1 ILE 68 - HB THR 96 15.62 +/- 5.36 1.035% * 0.0298% (0.23 1.0 0.02 0.02) = 0.000% QG2 ILE 68 - HB THR 96 17.19 +/- 5.55 0.557% * 0.0362% (0.29 1.0 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 2502 (0.68, 1.68, 28.25 ppm): 16 chemical-shift based assignments, quality = 0.862, support = 5.17, residual support = 108.2: O T HG12 ILE 19 - HG13 ILE 19 1.75 +/- 0.00 54.719% * 49.0210% (0.88 10.0 10.00 4.88 108.96) = 65.529% kept O T QD1 ILE 19 - HG13 ILE 19 2.14 +/- 0.02 29.915% * 46.1662% (0.83 10.0 10.00 5.81 108.96) = 33.738% kept QG2 VAL 94 - HG13 ILE 19 6.82 +/- 2.11 6.864% * 4.3440% (0.87 1.0 1.00 1.80 0.64) = 0.728% kept QG2 THR 96 - HG13 ILE 19 7.19 +/- 2.27 3.551% * 0.0154% (0.28 1.0 1.00 0.02 0.51) = 0.001% T QD1 ILE 19 - HD3 LYS+ 55 15.24 +/- 3.62 0.205% * 0.1074% (0.19 1.0 10.00 0.02 0.02) = 0.001% QG2 ILE 48 - HG13 ILE 19 11.71 +/- 2.34 0.324% * 0.0500% (0.90 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 62 - HD3 LYS+ 55 11.13 +/- 3.79 1.599% * 0.0093% (0.17 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 48 - HD3 LYS+ 55 9.89 +/- 2.64 1.147% * 0.0116% (0.21 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 68 - HG13 ILE 19 15.72 +/- 3.92 0.268% * 0.0483% (0.87 1.0 1.00 0.02 0.02) = 0.000% T HG12 ILE 19 - HD3 LYS+ 55 18.83 +/- 4.13 0.109% * 0.1140% (0.20 1.0 10.00 0.02 0.02) = 0.000% QG2 ILE 101 - HG13 ILE 19 12.88 +/- 2.28 0.261% * 0.0379% (0.68 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 62 - HG13 ILE 19 13.70 +/- 2.83 0.217% * 0.0400% (0.72 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 101 - HD3 LYS+ 55 13.30 +/- 4.04 0.368% * 0.0088% (0.16 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 68 - HD3 LYS+ 55 16.91 +/- 5.20 0.185% * 0.0112% (0.20 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 94 - HD3 LYS+ 55 18.34 +/- 3.24 0.084% * 0.0112% (0.20 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 96 - HD3 LYS+ 55 16.76 +/- 3.50 0.184% * 0.0036% (0.06 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 2503 (0.69, 0.68, 28.19 ppm): 1 diagonal assignment: HG12 ILE 19 - HG12 ILE 19 (0.84) kept Peak 2504 (0.29, 1.63, 28.15 ppm): 4 chemical-shift based assignments, quality = 0.945, support = 2.98, residual support = 70.7: O T QD2 LEU 23 - HG LEU 23 2.11 +/- 0.02 50.163% * 51.8876% (0.99 10.0 10.00 4.75 132.91) = 52.808% kept O T QG1 VAL 122 - HB VAL 122 2.12 +/- 0.02 49.356% * 47.1227% (0.90 10.0 10.00 1.00 1.13) = 47.187% kept T QG1 VAL 122 - HG LEU 23 15.00 +/- 4.05 0.254% * 0.5143% (0.98 1.0 10.00 0.02 0.02) = 0.003% T QD2 LEU 23 - HB VAL 122 14.68 +/- 3.23 0.226% * 0.4754% (0.91 1.0 10.00 0.02 0.02) = 0.002% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 2505 (0.01, 0.68, 28.20 ppm): 1 chemical-shift based assignment, quality = 0.763, support = 6.03, residual support = 109.0: O T QG2 ILE 19 - HG12 ILE 19 2.75 +/- 0.38 100.000% *100.0000% (0.76 10.0 10.00 6.03 108.96) = 100.000% kept Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 2506 (8.94, 3.92, 69.46 ppm): 5 chemical-shift based assignments, quality = 0.918, support = 3.26, residual support = 27.4: O HN THR 96 - HB THR 96 2.67 +/- 0.45 72.059% * 90.3888% (0.93 10.0 3.27 27.80) = 98.129% kept HN MET 97 - HB THR 96 4.42 +/- 0.26 20.546% * 5.3775% (0.38 1.0 2.87 6.68) = 1.665% kept HN ARG+ 22 - HB THR 96 9.45 +/- 2.15 3.276% * 4.0874% (0.90 1.0 0.93 0.11) = 0.202% kept HN PHE 21 - HB THR 96 8.91 +/- 1.63 2.743% * 0.0910% (0.93 1.0 0.02 0.02) = 0.004% HN LEU 17 - HB THR 96 11.42 +/- 1.90 1.375% * 0.0553% (0.57 1.0 0.02 0.02) = 0.001% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 2507 (7.08, 4.39, 69.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2508 (4.83, 3.92, 69.48 ppm): 4 chemical-shift based assignments, quality = 0.296, support = 2.78, residual support = 27.8: O HA THR 96 - HB THR 96 2.90 +/- 0.21 85.662% * 99.7007% (0.30 10.0 2.78 27.80) = 99.973% kept HB THR 39 - HB THR 96 15.23 +/- 4.90 11.255% * 0.1891% (0.56 1.0 0.02 0.02) = 0.025% HA LEU 23 - HB THR 96 13.29 +/- 2.02 1.349% * 0.0651% (0.19 1.0 0.02 0.02) = 0.001% HA ASP- 115 - HB THR 96 20.45 +/- 5.50 1.734% * 0.0451% (0.13 1.0 0.02 0.02) = 0.001% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 2509 (4.48, 1.22, 28.01 ppm): 9 chemical-shift based assignments, quality = 0.876, support = 5.71, residual support = 88.0: O HA ILE 100 - HG12 ILE 100 3.09 +/- 0.52 80.729% * 99.4804% (0.88 10.0 5.71 88.06) = 99.982% kept HA GLN 102 - HG12 ILE 100 7.86 +/- 0.96 7.974% * 0.0995% (0.88 1.0 0.02 0.02) = 0.010% HA SER 77 - HG12 ILE 100 18.47 +/- 5.56 5.308% * 0.0567% (0.50 1.0 0.02 0.02) = 0.004% HA GLU- 50 - HG12 ILE 100 12.19 +/- 3.37 2.789% * 0.0443% (0.39 1.0 0.02 0.02) = 0.002% HA LYS+ 32 - HG12 ILE 100 17.80 +/- 2.96 0.883% * 0.1040% (0.92 1.0 0.02 0.02) = 0.001% HA MET 126 - HG12 ILE 100 27.83 +/- 6.45 0.598% * 0.1075% (0.95 1.0 0.02 0.02) = 0.001% HA CYS 123 - HG12 ILE 100 22.07 +/- 5.69 0.714% * 0.0567% (0.50 1.0 0.02 0.02) = 0.001% HB THR 79 - HG12 ILE 100 19.30 +/- 4.45 0.642% * 0.0240% (0.21 1.0 0.02 0.02) = 0.000% HA MET 118 - HG12 ILE 100 22.42 +/- 4.81 0.364% * 0.0269% (0.24 1.0 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 2511 (3.92, 3.92, 69.47 ppm): 1 diagonal assignment: HB THR 96 - HB THR 96 (0.90) kept Peak 2522 (1.65, 0.80, 27.97 ppm): 13 chemical-shift based assignments, quality = 0.674, support = 3.08, residual support = 12.9: HB3 LYS+ 66 - QD2 LEU 67 5.21 +/- 1.15 19.391% * 72.9362% (0.78 3.15 10.07) = 79.196% kept HB ILE 68 - QD2 LEU 67 5.56 +/- 0.75 16.354% * 14.7422% (0.12 4.08 36.82) = 13.500% kept HG3 ARG+ 84 - QD2 LEU 67 8.73 +/- 2.85 13.082% * 8.1612% (0.48 0.58 0.02) = 5.978% kept HB3 ARG+ 22 - QD2 LEU 67 13.31 +/- 4.16 6.336% * 2.2937% (0.83 0.09 0.02) = 0.814% kept HB ILE 100 - QD2 LEU 67 12.89 +/- 5.00 9.143% * 0.4464% (0.75 0.02 0.27) = 0.229% kept HB3 LYS+ 81 - QD2 LEU 67 10.52 +/- 2.64 5.110% * 0.2601% (0.44 0.02 0.02) = 0.074% HB3 MET 97 - QD2 LEU 67 11.67 +/- 3.56 3.321% * 0.3881% (0.66 0.02 0.02) = 0.072% HB VAL 122 - QD2 LEU 67 7.12 +/- 1.77 10.080% * 0.0723% (0.12 0.02 0.02) = 0.041% HG12 ILE 101 - QD2 LEU 67 11.84 +/- 5.22 7.215% * 0.0825% (0.14 0.02 0.02) = 0.033% HG LEU 23 - QD2 LEU 67 12.68 +/- 4.64 3.651% * 0.1058% (0.18 0.02 0.02) = 0.022% HB3 MET 126 - QD2 LEU 67 14.79 +/- 2.75 0.880% * 0.3457% (0.58 0.02 0.02) = 0.017% HG LEU 43 - QD2 LEU 67 10.70 +/- 2.41 3.490% * 0.0723% (0.12 0.02 0.02) = 0.014% HD3 LYS+ 55 - QD2 LEU 67 15.19 +/- 4.50 1.947% * 0.0936% (0.16 0.02 0.02) = 0.010% Distance limit 4.35 A violated in 0 structures by 0.16 A, kept. Peak 2523 (1.40, 1.22, 28.00 ppm): 13 chemical-shift based assignments, quality = 0.953, support = 3.71, residual support = 88.1: O HG13 ILE 100 - HG12 ILE 100 1.75 +/- 0.00 95.638% * 99.3848% (0.95 10.0 3.71 88.06) = 99.997% kept HG LEU 67 - HG12 ILE 100 16.08 +/- 6.11 1.265% * 0.0979% (0.94 1.0 0.02 0.27) = 0.001% HD3 LYS+ 20 - HG12 ILE 100 13.06 +/- 2.69 0.335% * 0.0936% (0.90 1.0 0.02 0.02) = 0.000% HD3 LYS+ 44 - HG12 ILE 100 15.64 +/- 5.13 0.426% * 0.0417% (0.40 1.0 0.02 0.02) = 0.000% QB ALA 37 - HG12 ILE 100 18.01 +/- 3.65 0.173% * 0.0847% (0.81 1.0 0.02 0.02) = 0.000% QB ALA 93 - HG12 ILE 100 17.40 +/- 2.17 0.128% * 0.0994% (0.95 1.0 0.02 0.02) = 0.000% HG13 ILE 68 - HG12 ILE 100 17.65 +/- 5.51 0.232% * 0.0533% (0.51 1.0 0.02 0.02) = 0.000% HG3 LYS+ 55 - HG12 ILE 100 15.75 +/- 5.43 0.659% * 0.0156% (0.15 1.0 0.02 0.02) = 0.000% QG2 THR 39 - HG12 ILE 100 15.35 +/- 3.09 0.238% * 0.0346% (0.33 1.0 0.02 0.02) = 0.000% QG2 THR 38 - HG12 ILE 100 15.01 +/- 2.88 0.268% * 0.0253% (0.24 1.0 0.02 0.02) = 0.000% HD3 LYS+ 113 - HG12 ILE 100 20.15 +/- 6.80 0.364% * 0.0178% (0.17 1.0 0.02 0.02) = 0.000% QB ALA 91 - HG12 ILE 100 18.74 +/- 2.75 0.136% * 0.0313% (0.30 1.0 0.02 0.02) = 0.000% HG2 LYS+ 78 - HG12 ILE 100 20.62 +/- 4.72 0.138% * 0.0201% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 2524 (1.23, 1.40, 27.99 ppm): 4 chemical-shift based assignments, quality = 0.921, support = 3.71, residual support = 88.1: O T HG12 ILE 100 - HG13 ILE 100 1.75 +/- 0.00 96.571% * 99.6674% (0.92 10.0 10.00 3.71 88.06) = 99.998% kept HB2 LEU 67 - HG13 ILE 100 15.89 +/- 5.99 1.403% * 0.0651% (0.60 1.0 1.00 0.02 0.27) = 0.001% T HG12 ILE 100 - HG13 ILE 68 17.65 +/- 5.51 0.235% * 0.2512% (0.23 1.0 10.00 0.02 0.02) = 0.001% HB2 LEU 67 - HG13 ILE 68 6.93 +/- 0.72 1.791% * 0.0164% (0.15 1.0 1.00 0.02 36.82) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 2525 (1.22, 1.22, 27.96 ppm): 1 diagonal assignment: HG12 ILE 100 - HG12 ILE 100 (0.94) kept Peak 2526 (1.21, 0.80, 27.93 ppm): 2 chemical-shift based assignments, quality = 0.911, support = 4.77, residual support = 87.8: O HB2 LEU 67 - QD2 LEU 67 2.53 +/- 0.40 93.096% * 99.1986% (0.91 10.0 1.00 4.77 87.85) = 99.940% kept T HG12 ILE 100 - QD2 LEU 67 13.43 +/- 5.01 6.904% * 0.8014% (0.74 1.0 10.00 0.02 0.27) = 0.060% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 2527 (0.84, 1.40, 27.94 ppm): 20 chemical-shift based assignments, quality = 0.151, support = 4.57, residual support = 87.8: O T QG2 ILE 100 - HG13 ILE 100 2.27 +/- 0.19 65.295% * 90.5499% (0.15 10.0 10.00 4.58 88.06) = 99.567% kept QD2 LEU 67 - HG13 ILE 68 6.09 +/- 1.20 5.893% * 2.3180% (0.02 1.0 1.00 3.15 36.82) = 0.230% kept QD1 ILE 29 - HG13 ILE 100 10.05 +/- 2.48 1.849% * 3.3830% (0.92 1.0 1.00 0.12 0.02) = 0.105% kept T QD2 LEU 17 - HG13 ILE 68 13.89 +/- 5.95 11.180% * 0.4091% (0.07 1.0 10.00 0.02 0.02) = 0.077% QD2 LEU 67 - HG13 ILE 100 13.81 +/- 5.16 2.063% * 0.1028% (0.17 1.0 1.00 0.02 0.27) = 0.004% T QG2 ILE 100 - HG13 ILE 68 14.21 +/- 4.99 0.881% * 0.1297% (0.02 1.0 10.00 0.02 0.02) = 0.002% QG1 VAL 94 - HG13 ILE 68 15.56 +/- 6.57 1.828% * 0.0610% (0.10 1.0 1.00 0.02 0.02) = 0.002% QG1 VAL 94 - HG13 ILE 100 15.73 +/- 2.20 0.256% * 0.4261% (0.71 1.0 1.00 0.02 0.02) = 0.002% QD2 LEU 17 - HG13 ILE 100 15.40 +/- 3.02 0.310% * 0.2857% (0.48 1.0 1.00 0.02 0.02) = 0.001% QD1 ILE 29 - HG13 ILE 68 13.18 +/- 4.46 1.108% * 0.0795% (0.13 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 117 - HG13 ILE 100 22.59 +/- 5.85 0.149% * 0.5856% (0.97 1.0 1.00 0.02 0.02) = 0.001% QD1 LEU 90 - HG13 ILE 68 14.98 +/- 6.99 5.629% * 0.0147% (0.02 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 13 - HG13 ILE 100 21.63 +/- 3.78 0.111% * 0.5551% (0.92 1.0 1.00 0.02 0.02) = 0.001% QG2 VAL 13 - HG13 ILE 100 21.04 +/- 3.45 0.121% * 0.5091% (0.85 1.0 1.00 0.02 0.02) = 0.001% QD2 LEU 90 - HG13 ILE 68 15.25 +/- 6.88 1.781% * 0.0315% (0.05 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 13 - HG13 ILE 68 18.73 +/- 6.66 0.491% * 0.0795% (0.13 1.0 1.00 0.02 0.02) = 0.001% QD2 LEU 90 - HG13 ILE 100 18.61 +/- 3.45 0.165% * 0.2203% (0.37 1.0 1.00 0.02 0.02) = 0.001% QG2 VAL 13 - HG13 ILE 68 18.48 +/- 6.22 0.393% * 0.0729% (0.12 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 117 - HG13 ILE 68 16.76 +/- 3.71 0.325% * 0.0839% (0.14 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 90 - HG13 ILE 100 18.69 +/- 3.42 0.170% * 0.1028% (0.17 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 2528 (0.83, 1.22, 27.96 ppm): 8 chemical-shift based assignments, quality = 0.619, support = 0.02, residual support = 0.145: T QD2 LEU 67 - HG12 ILE 100 13.43 +/- 5.01 20.971% * 37.0521% (0.34 10.00 0.02 0.27) = 50.641% kept QD1 ILE 29 - HG12 ILE 100 9.60 +/- 2.16 33.358% * 10.8382% (1.00 1.00 0.02 0.02) = 23.563% kept QG1 VAL 94 - HG12 ILE 100 14.99 +/- 2.10 12.157% * 10.0271% (0.92 1.00 0.02 0.02) = 7.945% kept QD2 LEU 17 - HG12 ILE 100 14.78 +/- 2.85 12.482% * 7.8876% (0.73 1.00 0.02 0.02) = 6.417% kept HG2 LYS+ 117 - HG12 ILE 100 22.42 +/- 5.69 6.169% * 9.7416% (0.90 1.00 0.02 0.02) = 3.916% kept QD2 LEU 90 - HG12 ILE 100 18.09 +/- 3.12 6.828% * 6.5883% (0.61 1.00 0.02 0.02) = 2.932% kept QG1 VAL 13 - HG12 ILE 100 21.01 +/- 3.34 3.649% * 10.8382% (1.00 1.00 0.02 0.02) = 2.577% kept QG2 VAL 13 - HG12 ILE 100 20.42 +/- 3.09 4.386% * 7.0269% (0.65 1.00 0.02 0.02) = 2.009% kept Distance limit 3.74 A violated in 17 structures by 4.60 A, eliminated. Peak unassigned. Peak 2529 (0.81, 0.81, 27.87 ppm): 1 diagonal assignment: QD2 LEU 67 - QD2 LEU 67 (0.99) kept Peak 2530 (0.48, 0.81, 27.90 ppm): 2 chemical-shift based assignments, quality = 0.373, support = 4.33, residual support = 34.8: QD2 LEU 74 - QD2 LEU 67 2.08 +/- 0.73 94.450% * 98.8102% (0.37 4.34 34.82) = 99.929% kept QD2 LEU 43 - QD2 LEU 67 8.96 +/- 2.25 5.550% * 1.1898% (0.98 0.02 0.02) = 0.071% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 2531 (-0.04, 0.81, 27.84 ppm): 1 chemical-shift based assignment, quality = 0.736, support = 3.8, residual support = 34.8: QD1 LEU 74 - QD2 LEU 67 3.28 +/- 0.55 100.000% *100.0000% (0.74 3.80 34.82) = 100.000% kept Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 2532 (8.47, 0.72, 27.60 ppm): 6 chemical-shift based assignments, quality = 0.605, support = 6.02, residual support = 124.9: HN LEU 74 - HG LEU 74 3.57 +/- 0.71 77.469% * 93.8554% (0.61 6.06 125.80) = 99.277% kept HN LYS+ 113 - HG LEU 74 11.07 +/- 3.62 10.406% * 4.7087% (0.65 0.28 0.02) = 0.669% kept HN GLU- 18 - HG LEU 74 14.36 +/- 5.06 5.336% * 0.2687% (0.53 0.02 0.02) = 0.020% HN GLU- 107 - HG LEU 74 17.72 +/- 4.91 2.303% * 0.5097% (1.00 0.02 0.02) = 0.016% HN GLY 92 - HG LEU 74 16.08 +/- 5.08 1.790% * 0.4832% (0.94 0.02 0.02) = 0.012% HN GLU- 10 - HG LEU 74 19.76 +/- 5.40 2.694% * 0.1742% (0.34 0.02 0.02) = 0.006% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 2533 (4.47, 2.05, 27.61 ppm): 36 chemical-shift based assignments, quality = 0.0841, support = 0.647, residual support = 0.257: HA MET 118 - HG2 PRO 116 7.44 +/- 0.79 8.933% * 17.0684% (0.11 0.43 0.02) = 30.289% kept HA CYS 123 - HG2 PRO 112 9.59 +/- 4.96 7.223% * 20.7679% (0.06 0.94 0.24) = 29.800% kept HA SER 77 - HG2 PRO 112 12.49 +/- 5.11 4.498% * 22.5069% (0.06 1.02 0.77) = 20.109% kept HA CYS 123 - HG3 PRO 112 9.77 +/- 5.18 9.061% * 2.2101% (0.02 0.38 0.24) = 3.978% kept HA GLU- 50 - HG2 PRO 112 14.83 +/- 5.55 4.328% * 2.6584% (0.08 0.09 0.02) = 2.286% kept HA GLU- 50 - HG3 PRO 112 15.08 +/- 5.54 3.577% * 2.4574% (0.02 0.33 0.02) = 1.746% kept HA SER 77 - HG3 PRO 112 12.87 +/- 4.90 4.423% * 1.8366% (0.02 0.31 0.77) = 1.614% kept HA GLN 102 - HG2 PRO 112 15.28 +/- 4.94 1.755% * 4.3008% (0.15 0.08 0.02) = 1.499% kept HA LYS+ 32 - HG2 PRO 116 17.82 +/- 6.86 2.685% * 2.1042% (0.29 0.02 0.02) = 1.122% kept HA CYS 123 - HG2 PRO 116 12.15 +/- 4.11 5.313% * 0.9646% (0.13 0.02 0.02) = 1.018% kept HA LYS+ 32 - HG3 PRO 86 16.93 +/- 5.98 3.514% * 1.3862% (0.19 0.02 0.02) = 0.968% kept HA GLN 102 - HG2 PRO 116 20.69 +/- 5.15 1.372% * 2.2998% (0.32 0.02 0.02) = 0.627% kept HA CYS 123 - HG3 PRO 86 18.95 +/- 6.54 3.323% * 0.6354% (0.09 0.02 0.02) = 0.419% kept HA SER 77 - HG2 PRO 116 15.63 +/- 3.95 2.116% * 0.9646% (0.13 0.02 0.02) = 0.405% kept HA LYS+ 32 - HG2 PRO 112 16.85 +/- 4.92 2.116% * 0.9607% (0.13 0.02 0.02) = 0.404% kept HA ILE 100 - HG2 PRO 116 20.11 +/- 4.82 0.804% * 2.2998% (0.32 0.02 0.02) = 0.367% kept HA SER 77 - HG3 PRO 86 14.85 +/- 3.15 2.680% * 0.6354% (0.09 0.02 0.02) = 0.338% kept HA ILE 100 - HG2 PRO 112 15.03 +/- 4.41 1.559% * 1.0500% (0.15 0.02 0.02) = 0.325% kept HA MET 126 - HG2 PRO 116 18.83 +/- 3.86 0.662% * 2.3255% (0.32 0.02 0.02) = 0.306% kept HA MET 126 - HG2 PRO 112 16.43 +/- 4.94 1.209% * 1.0617% (0.15 0.02 0.02) = 0.255% kept HA GLU- 50 - HG2 PRO 116 19.67 +/- 6.31 0.964% * 1.2344% (0.17 0.02 0.02) = 0.236% kept HB THR 79 - HG2 PRO 116 17.76 +/- 5.22 3.134% * 0.3620% (0.05 0.02 0.02) = 0.225% kept HB THR 79 - HG3 PRO 86 12.46 +/- 2.55 4.247% * 0.2385% (0.03 0.02 0.02) = 0.201% kept HA MET 118 - HG3 PRO 86 19.51 +/- 6.80 1.850% * 0.5272% (0.07 0.02 0.02) = 0.194% kept HA MET 118 - HG2 PRO 112 12.29 +/- 1.81 2.521% * 0.3654% (0.05 0.02 0.02) = 0.183% kept HA LYS+ 32 - HG3 PRO 112 16.88 +/- 5.13 3.180% * 0.2555% (0.04 0.02 0.02) = 0.161% kept HA ILE 100 - HG3 PRO 86 21.89 +/- 4.75 0.471% * 1.5150% (0.21 0.02 0.02) = 0.142% kept HA GLU- 50 - HG3 PRO 86 22.22 +/- 5.75 0.845% * 0.8132% (0.11 0.02 0.02) = 0.136% kept HA MET 126 - HG3 PRO 86 25.41 +/- 7.20 0.445% * 1.5320% (0.21 0.02 0.02) = 0.136% kept HA GLN 102 - HG3 PRO 112 15.35 +/- 5.10 2.382% * 0.2792% (0.04 0.02 0.02) = 0.132% kept HA ILE 100 - HG3 PRO 112 15.11 +/- 4.58 1.739% * 0.2792% (0.04 0.02 0.02) = 0.096% HA GLN 102 - HG3 PRO 86 24.44 +/- 5.25 0.315% * 1.5150% (0.21 0.02 0.02) = 0.095% HA MET 126 - HG3 PRO 112 16.61 +/- 5.19 1.272% * 0.2823% (0.04 0.02 0.02) = 0.071% HA MET 118 - HG3 PRO 112 12.47 +/- 2.22 2.786% * 0.0972% (0.01 0.02 0.02) = 0.054% HB THR 79 - HG2 PRO 112 15.58 +/- 4.53 1.516% * 0.1653% (0.02 0.02 0.02) = 0.050% HB THR 79 - HG3 PRO 112 15.95 +/- 4.20 1.183% * 0.0440% (0.01 0.02 0.02) = 0.010% Distance limit 4.42 A violated in 4 structures by 0.87 A, kept. Not enough quality. Peak unassigned. Peak 2534 (4.29, 1.77, 27.51 ppm): 16 chemical-shift based assignments, quality = 0.476, support = 3.01, residual support = 8.62: HA PRO 52 - HG3 ARG+ 53 4.67 +/- 0.85 39.078% * 65.8984% (0.48 3.31 9.77) = 88.249% kept HD3 PRO 59 - HG3 ARG+ 53 9.81 +/- 3.20 12.872% * 18.1571% (0.48 0.91 0.02) = 8.010% kept HA ARG+ 84 - HG3 ARG+ 53 18.03 +/- 5.69 10.416% * 8.7563% (0.48 0.44 0.02) = 3.125% kept HA SER 85 - HG3 ARG+ 53 19.30 +/- 6.16 2.250% * 2.7690% (0.48 0.14 0.02) = 0.214% kept HA THR 106 - HG3 ARG+ 53 20.34 +/- 5.95 4.160% * 0.5295% (0.64 0.02 0.02) = 0.075% HA VAL 65 - HG3 ARG+ 53 15.06 +/- 5.04 6.025% * 0.3549% (0.43 0.02 0.02) = 0.073% HA GLU- 64 - HG3 ARG+ 53 14.37 +/- 4.82 9.996% * 0.1872% (0.22 0.02 0.02) = 0.064% HB3 CYS 121 - HG3 ARG+ 53 20.15 +/- 6.35 2.332% * 0.5474% (0.66 0.02 0.02) = 0.044% HA CYS 121 - HG3 ARG+ 53 19.26 +/- 6.01 2.382% * 0.5190% (0.62 0.02 0.02) = 0.042% HA VAL 122 - HG3 ARG+ 53 19.97 +/- 6.47 2.197% * 0.5065% (0.61 0.02 0.02) = 0.038% HA ILE 29 - HG3 ARG+ 53 11.79 +/- 2.75 4.548% * 0.1525% (0.18 0.02 0.02) = 0.024% HA LEU 90 - HG3 ARG+ 53 21.66 +/- 6.59 1.005% * 0.5295% (0.64 0.02 0.02) = 0.018% HA GLU- 75 - HG3 ARG+ 53 17.88 +/- 5.39 1.365% * 0.1693% (0.20 0.02 0.02) = 0.008% HA VAL 94 - HG3 ARG+ 53 20.77 +/- 3.01 0.503% * 0.4193% (0.50 0.02 0.02) = 0.007% HA ASP- 36 - HG3 ARG+ 53 21.49 +/- 3.88 0.452% * 0.4193% (0.50 0.02 0.02) = 0.006% HA ALA 93 - HG3 ARG+ 53 22.55 +/- 3.82 0.418% * 0.0847% (0.10 0.02 0.02) = 0.001% Distance limit 4.71 A violated in 0 structures by 0.16 A, kept. Peak 2535 (4.30, 1.68, 27.61 ppm): 14 chemical-shift based assignments, quality = 0.201, support = 3.71, residual support = 19.8: O HA ARG+ 84 - HG3 ARG+ 84 3.03 +/- 0.48 52.655% * 78.3274% (0.19 10.0 3.85 20.69) = 95.399% kept HA ALA 93 - HG3 ARG+ 84 13.38 +/- 6.69 15.282% * 6.3609% (0.62 1.0 0.50 0.02) = 2.249% kept HA SER 85 - HG3 ARG+ 84 6.23 +/- 0.68 9.874% * 5.1581% (0.19 1.0 1.32 3.75) = 1.178% kept HA VAL 122 - HG3 ARG+ 84 12.31 +/- 4.82 8.862% * 4.7718% (0.36 1.0 0.64 0.90) = 0.978% kept HA CYS 121 - HG3 ARG+ 84 11.62 +/- 3.10 1.776% * 3.6274% (0.76 1.0 0.23 0.02) = 0.149% kept HA LEU 90 - HG3 ARG+ 84 11.89 +/- 4.70 3.391% * 0.1774% (0.43 1.0 0.02 0.02) = 0.014% HB3 CYS 121 - HG3 ARG+ 84 12.42 +/- 2.99 1.568% * 0.2560% (0.62 1.0 0.02 0.02) = 0.009% HA ILE 29 - HG3 ARG+ 84 15.37 +/- 4.55 1.096% * 0.3306% (0.80 1.0 0.02 0.02) = 0.008% HA ASP- 36 - HG3 ARG+ 84 15.55 +/- 4.41 0.572% * 0.3820% (0.92 1.0 0.02 0.02) = 0.005% HA VAL 94 - HG3 ARG+ 84 13.46 +/- 5.46 1.922% * 0.0881% (0.21 1.0 0.02 0.02) = 0.004% HD3 PRO 59 - HG3 ARG+ 84 17.60 +/- 5.13 1.257% * 0.0783% (0.19 1.0 0.02 0.02) = 0.002% HA THR 106 - HG3 ARG+ 84 22.17 +/- 6.65 0.295% * 0.3025% (0.73 1.0 0.02 0.02) = 0.002% HA VAL 65 - HG3 ARG+ 84 14.93 +/- 4.38 0.831% * 0.0611% (0.15 1.0 0.02 0.02) = 0.001% HA PRO 52 - HG3 ARG+ 84 19.88 +/- 5.09 0.618% * 0.0783% (0.19 1.0 0.02 0.02) = 0.001% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 2536 (3.90, 2.14, 27.77 ppm): 12 chemical-shift based assignments, quality = 0.191, support = 1.02, residual support = 1.96: T HA GLU- 45 - HG2 PRO 112 13.62 +/- 6.48 19.454% * 63.7139% (0.08 10.00 1.22 2.57) = 69.623% kept HB2 SER 77 - HG2 PRO 112 13.15 +/- 5.34 16.765% * 23.7928% (0.50 1.00 0.74 0.77) = 22.405% kept T HD2 PRO 116 - HG2 PRO 112 8.30 +/- 1.57 24.685% * 3.7475% (0.29 10.00 0.02 0.02) = 5.196% kept T HD3 PRO 35 - HG2 PRO 112 17.93 +/- 3.79 8.011% * 3.1651% (0.25 10.00 0.02 0.02) = 1.424% kept T HD2 PRO 86 - HG2 PRO 112 17.39 +/- 3.47 4.342% * 4.3588% (0.34 10.00 0.02 0.02) = 1.063% kept HB2 SER 77 - HG2 PRO 104 20.50 +/- 6.93 6.761% * 0.3205% (0.25 1.00 0.02 0.02) = 0.122% kept HD2 PRO 116 - HG2 PRO 104 20.25 +/- 4.86 5.398% * 0.1868% (0.15 1.00 0.02 0.02) = 0.057% HB THR 96 - HG2 PRO 112 17.85 +/- 4.75 5.024% * 0.1920% (0.15 1.00 0.02 0.02) = 0.054% HD2 PRO 86 - HG2 PRO 104 24.49 +/- 4.49 1.714% * 0.2172% (0.17 1.00 0.02 0.02) = 0.021% HA GLU- 45 - HG2 PRO 104 16.89 +/- 4.45 4.536% * 0.0519% (0.04 1.00 0.02 0.02) = 0.013% HB THR 96 - HG2 PRO 104 20.42 +/- 3.79 2.138% * 0.0957% (0.07 1.00 0.02 0.02) = 0.011% HD3 PRO 35 - HG2 PRO 104 24.85 +/- 3.24 1.171% * 0.1577% (0.12 1.00 0.02 0.02) = 0.010% Distance limit 4.28 A violated in 13 structures by 2.29 A, kept. Not enough quality. Peak unassigned. Peak 2537 (3.84, 2.02, 27.60 ppm): 50 chemical-shift based assignments, quality = 0.282, support = 3.21, residual support = 22.5: O T HD3 PRO 116 - HG2 PRO 116 2.38 +/- 0.20 23.285% * 56.5930% (0.30 10.0 10.00 3.46 26.38) = 80.518% kept O T HD3 PRO 86 - HG2 PRO 86 2.66 +/- 0.29 18.644% * 7.5621% (0.04 10.0 10.00 1.62 7.39) = 8.615% kept O T HD3 PRO 86 - HG3 PRO 86 2.53 +/- 0.28 20.683% * 4.9873% (0.03 10.0 10.00 3.29 7.39) = 6.303% kept HA LYS+ 117 - HG2 PRO 116 5.34 +/- 0.69 2.192% * 19.7110% (0.97 1.0 1.00 2.19 3.49) = 2.640% kept HA2 GLY 114 - HG2 PRO 116 5.25 +/- 1.12 3.943% * 4.7161% (0.48 1.0 1.00 1.06 2.73) = 1.136% kept T HA GLU- 45 - HG2 PRO 112 13.62 +/- 6.48 2.796% * 3.5293% (0.03 1.0 10.00 1.22 2.57) = 0.603% kept HB2 SER 85 - HG2 PRO 86 5.70 +/- 0.88 2.159% * 1.0328% (0.09 1.0 1.00 1.29 0.58) = 0.136% kept T HD3 PRO 116 - HG3 PRO 112 8.82 +/- 2.07 1.407% * 0.1055% (0.06 1.0 10.00 0.02 0.02) = 0.009% HA2 GLY 92 - HG2 PRO 116 18.71 +/- 9.28 1.336% * 0.0892% (0.48 1.0 1.00 0.02 0.02) = 0.007% T HD3 PRO 86 - HG2 PRO 116 19.49 +/- 5.69 0.153% * 0.4572% (0.25 1.0 10.00 0.02 0.02) = 0.004% HB3 SER 88 - HG2 PRO 86 7.59 +/- 2.50 3.816% * 0.0172% (0.09 1.0 1.00 0.02 0.02) = 0.004% HA GLU- 45 - HG3 PRO 112 13.83 +/- 6.83 6.915% * 0.0085% (0.05 1.0 1.00 0.02 2.57) = 0.004% T HD3 PRO 116 - HG2 PRO 112 8.87 +/- 1.62 0.737% * 0.0714% (0.04 1.0 10.00 0.02 0.02) = 0.003% HB3 SER 88 - HG2 PRO 116 20.46 +/- 7.79 0.440% * 0.1038% (0.56 1.0 1.00 0.02 0.02) = 0.003% HB2 SER 85 - HG2 PRO 116 18.20 +/- 5.69 0.264% * 0.0965% (0.52 1.0 1.00 0.02 0.02) = 0.002% HB2 SER 85 - HG3 PRO 86 5.92 +/- 0.73 1.751% * 0.0105% (0.06 1.0 1.00 0.02 0.58) = 0.001% HB3 SER 88 - HG3 PRO 86 8.12 +/- 2.07 1.334% * 0.0113% (0.06 1.0 1.00 0.02 0.02) = 0.001% HB3 SER 77 - HG2 PRO 116 15.89 +/- 3.84 0.164% * 0.0892% (0.48 1.0 1.00 0.02 0.02) = 0.001% T HD3 PRO 116 - HG2 PRO 86 20.52 +/- 5.74 0.147% * 0.0936% (0.05 1.0 10.00 0.02 0.02) = 0.001% HA2 GLY 114 - HG3 PRO 112 7.94 +/- 1.08 0.729% * 0.0166% (0.09 1.0 1.00 0.02 0.02) = 0.001% T HA GLU- 45 - HG3 PRO 86 18.88 +/- 5.84 0.202% * 0.0499% (0.03 1.0 10.00 0.02 0.02) = 0.001% HB3 SER 77 - HG3 PRO 112 13.47 +/- 5.18 0.582% * 0.0166% (0.09 1.0 1.00 0.02 0.77) = 0.001% T HD3 PRO 116 - HG3 PRO 86 20.48 +/- 5.79 0.156% * 0.0617% (0.03 1.0 10.00 0.02 0.02) = 0.001% T HD3 PRO 86 - HG3 PRO 112 18.11 +/- 3.57 0.107% * 0.0853% (0.05 1.0 10.00 0.02 0.02) = 0.001% HA GLU- 45 - HG2 PRO 116 17.92 +/- 5.99 0.197% * 0.0457% (0.25 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 117 - HG3 PRO 112 12.31 +/- 2.43 0.265% * 0.0335% (0.18 1.0 1.00 0.02 0.02) = 0.001% HA2 GLY 114 - HG2 PRO 112 8.22 +/- 0.87 0.621% * 0.0113% (0.06 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 117 - HG2 PRO 86 20.48 +/- 6.49 0.225% * 0.0297% (0.16 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 117 - HG2 PRO 112 12.24 +/- 2.28 0.274% * 0.0227% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 77 - HG2 PRO 112 13.04 +/- 5.36 0.477% * 0.0113% (0.06 1.0 1.00 0.02 0.77) = 0.000% HA2 GLY 92 - HG2 PRO 86 14.10 +/- 3.70 0.363% * 0.0148% (0.08 1.0 1.00 0.02 0.02) = 0.000% T HD3 PRO 86 - HG2 PRO 112 17.83 +/- 3.42 0.086% * 0.0577% (0.03 1.0 10.00 0.02 0.02) = 0.000% HB3 SER 27 - HG2 PRO 116 21.35 +/- 6.49 0.094% * 0.0510% (0.27 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 92 - HG3 PRO 86 14.44 +/- 3.84 0.486% * 0.0097% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 85 - HG3 PRO 112 16.90 +/- 3.82 0.235% * 0.0180% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 88 - HG3 PRO 112 20.02 +/- 5.82 0.202% * 0.0194% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 27 - HG3 PRO 112 17.73 +/- 6.05 0.376% * 0.0095% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 77 - HG2 PRO 86 14.92 +/- 3.89 0.204% * 0.0148% (0.08 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 117 - HG3 PRO 86 20.54 +/- 6.41 0.148% * 0.0196% (0.11 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 114 - HG2 PRO 86 21.66 +/- 6.03 0.170% * 0.0148% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 27 - HG2 PRO 112 17.58 +/- 5.88 0.381% * 0.0064% (0.03 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 92 - HG3 PRO 112 18.84 +/- 6.49 0.135% * 0.0166% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 88 - HG2 PRO 112 19.82 +/- 5.79 0.162% * 0.0131% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 77 - HG3 PRO 86 14.74 +/- 3.70 0.214% * 0.0097% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 92 - HG2 PRO 112 18.74 +/- 6.75 0.172% * 0.0113% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 85 - HG2 PRO 112 16.58 +/- 3.61 0.149% * 0.0122% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 114 - HG3 PRO 86 21.59 +/- 6.11 0.167% * 0.0097% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 45 - HG2 PRO 86 18.88 +/- 5.89 0.172% * 0.0076% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 27 - HG2 PRO 86 22.39 +/- 5.20 0.042% * 0.0084% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 27 - HG3 PRO 86 22.49 +/- 5.10 0.041% * 0.0056% (0.03 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 2538 (3.61, 1.99, 27.56 ppm): 6 chemical-shift based assignments, quality = 0.0608, support = 5.12, residual support = 46.5: O T HD2 PRO 112 - HG3 PRO 112 2.54 +/- 0.29 49.713% * 49.3288% (0.06 10.0 10.00 4.90 46.62) = 54.940% kept O T HD2 PRO 112 - HG2 PRO 112 2.65 +/- 0.29 44.230% * 45.2481% (0.06 10.0 10.00 5.42 46.62) = 44.837% kept T HD2 PRO 112 - HG3 PRO 116 10.28 +/- 2.84 2.829% * 1.9028% (0.24 1.0 10.00 0.02 0.02) = 0.121% kept T HD2 PRO 112 - HG2 PRO 116 10.75 +/- 2.88 1.526% * 2.2108% (0.28 1.0 10.00 0.02 0.02) = 0.076% T HD2 PRO 112 - HG3 PRO 104 14.39 +/- 3.79 1.580% * 0.7070% (0.09 1.0 10.00 0.02 0.02) = 0.025% T HD2 PRO 112 - HG2 PRO 86 20.46 +/- 3.65 0.122% * 0.6025% (0.08 1.0 10.00 0.02 0.02) = 0.002% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 2539 (3.61, 1.93, 27.60 ppm): 6 chemical-shift based assignments, quality = 0.0417, support = 5.4, residual support = 46.4: O T HD2 PRO 112 - HG2 PRO 112 2.65 +/- 0.29 82.934% * 91.5328% (0.04 10.0 10.00 5.42 46.62) = 99.472% kept T HD2 PRO 112 - HG3 PRO 116 10.28 +/- 2.84 6.652% * 4.4047% (0.20 1.0 10.00 0.02 0.02) = 0.384% kept T HD2 PRO 31 - HG3 PRO 116 17.84 +/- 6.80 6.997% * 1.2004% (0.05 1.0 10.00 0.02 0.02) = 0.110% kept T HD2 PRO 104 - HG3 PRO 116 20.48 +/- 5.14 0.809% * 2.1631% (0.10 1.0 10.00 0.02 0.02) = 0.023% T HD2 PRO 104 - HG2 PRO 112 15.37 +/- 4.23 1.033% * 0.4495% (0.02 1.0 10.00 0.02 0.02) = 0.006% T HD2 PRO 31 - HG2 PRO 112 15.25 +/- 5.25 1.575% * 0.2495% (0.01 1.0 10.00 0.02 0.02) = 0.005% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 2540 (3.29, 1.46, 27.64 ppm): 2 chemical-shift based assignments, quality = 0.194, support = 0.02, residual support = 0.02: HD3 ARG+ 53 - HG2 PRO 59 12.34 +/- 4.36 50.345% * 50.9443% (0.20 0.02 0.02) = 51.289% kept HE3 LYS+ 63 - HG2 PRO 59 12.32 +/- 2.47 49.655% * 49.0557% (0.19 0.02 0.02) = 48.711% kept Distance limit 4.67 A violated in 18 structures by 5.30 A, eliminated. Peak unassigned. Peak 2542 (3.18, 1.66, 27.58 ppm): 6 chemical-shift based assignments, quality = 0.828, support = 2.0, residual support = 20.7: O HD3 ARG+ 84 - HG3 ARG+ 84 2.64 +/- 0.25 90.759% * 99.7388% (0.83 10.0 2.00 20.69) = 99.992% kept HA1 GLY 58 - HG12 ILE 101 10.73 +/- 3.42 3.888% * 0.1302% (0.04 1.0 0.57 0.02) = 0.006% HB3 PHE 34 - HG3 ARG+ 84 13.92 +/- 4.15 1.942% * 0.0724% (0.60 1.0 0.02 0.02) = 0.002% HD3 ARG+ 84 - HG12 ILE 101 17.52 +/- 6.43 2.073% * 0.0221% (0.18 1.0 0.02 0.02) = 0.001% HA1 GLY 58 - HG3 ARG+ 84 17.73 +/- 4.62 0.873% * 0.0205% (0.17 1.0 0.02 0.02) = 0.000% HB3 PHE 34 - HG12 ILE 101 17.05 +/- 2.25 0.465% * 0.0160% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 2546 (2.58, 2.14, 27.70 ppm): 1 diagonal assignment: HG2 PRO 112 - HG2 PRO 112 (0.08) kept Peak 2547 (2.58, 2.08, 27.66 ppm): 1 diagonal assignment: HG2 PRO 112 - HG2 PRO 112 (0.05) kept Peak 2551 (2.30, 2.02, 27.54 ppm): 10 chemical-shift based assignments, quality = 0.916, support = 4.85, residual support = 26.4: O HB3 PRO 116 - HG2 PRO 116 2.69 +/- 0.31 77.786% * 99.4758% (0.92 10.0 4.85 26.38) = 99.988% kept HG2 PRO 112 - HG2 PRO 116 9.64 +/- 2.45 3.462% * 0.0918% (0.85 1.0 0.02 0.02) = 0.004% HB2 LYS+ 44 - HG2 PRO 116 17.34 +/- 6.19 3.575% * 0.0563% (0.52 1.0 0.02 0.02) = 0.003% HB3 PRO 112 - HG2 PRO 116 8.57 +/- 2.16 5.607% * 0.0218% (0.20 1.0 0.02 0.02) = 0.002% HB2 TYR 83 - HG2 PRO 116 15.97 +/- 4.67 5.801% * 0.0174% (0.16 1.0 0.02 0.02) = 0.001% HA1 GLY 58 - HG2 PRO 116 19.36 +/- 6.08 1.183% * 0.0530% (0.49 1.0 0.02 0.02) = 0.001% HB3 PRO 35 - HG2 PRO 116 20.28 +/- 6.26 0.561% * 0.0994% (0.92 1.0 0.02 0.02) = 0.001% HG2 GLU- 64 - HG2 PRO 116 15.88 +/- 5.55 1.406% * 0.0220% (0.20 1.0 0.02 0.02) = 0.000% HB2 PRO 86 - HG2 PRO 116 21.84 +/- 5.44 0.312% * 0.0941% (0.87 1.0 0.02 0.02) = 0.000% HB3 PRO 86 - HG2 PRO 116 21.48 +/- 5.24 0.307% * 0.0683% (0.63 1.0 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 2557 (2.04, 1.63, 27.60 ppm): 17 chemical-shift based assignments, quality = 0.537, support = 0.999, residual support = 1.84: HB3 GLU- 75 - HG12 ILE 101 13.68 +/- 5.50 11.118% * 48.0545% (0.59 1.00 1.35 2.89) = 59.904% kept HB3 PRO 31 - HG12 ILE 101 13.61 +/- 3.65 7.879% * 22.1476% (0.50 1.00 0.73 0.50) = 19.565% kept HA1 GLY 58 - HG12 ILE 101 10.73 +/- 3.42 13.039% * 4.5224% (0.13 1.00 0.57 0.02) = 6.611% kept HG3 GLU- 64 - HG12 ILE 101 12.20 +/- 6.23 12.687% * 2.9862% (0.26 1.00 0.19 0.02) = 4.248% kept T HB3 LYS+ 110 - HG12 ILE 101 16.26 +/- 3.28 3.308% * 11.2503% (0.93 10.00 0.02 0.02) = 4.173% kept HG2 PRO 112 - HG12 ILE 101 13.63 +/- 4.82 6.224% * 3.0945% (0.62 1.00 0.08 0.02) = 2.159% kept HB VAL 62 - HG12 ILE 101 12.59 +/- 4.03 7.551% * 0.8157% (0.15 1.00 0.09 0.02) = 0.691% kept HB2 GLU- 45 - HG12 ILE 101 13.71 +/- 3.56 4.760% * 0.9191% (0.76 1.00 0.02 0.02) = 0.491% kept HB3 GLU- 45 - HG12 ILE 101 13.60 +/- 3.41 4.882% * 0.8771% (0.72 1.00 0.02 0.02) = 0.480% kept HB3 GLU- 54 - HG12 ILE 101 16.02 +/- 4.78 4.574% * 0.8334% (0.69 1.00 0.02 0.02) = 0.427% kept HB3 GLU- 107 - HG12 ILE 101 14.09 +/- 3.61 8.839% * 0.3915% (0.32 1.00 0.02 0.02) = 0.388% kept HG3 PRO 86 - HG12 ILE 101 20.77 +/- 5.57 2.973% * 1.1250% (0.93 1.00 0.02 0.02) = 0.375% kept T HB3 PRO 35 - HG12 ILE 101 21.61 +/- 2.84 1.075% * 1.5999% (0.13 10.00 0.02 0.02) = 0.193% kept HG3 PRO 112 - HG12 ILE 101 13.78 +/- 4.92 5.841% * 0.1553% (0.13 1.00 0.02 0.02) = 0.102% kept HG2 PRO 116 - HG12 ILE 101 18.69 +/- 5.16 2.168% * 0.3543% (0.29 1.00 0.02 0.02) = 0.086% HB3 GLU- 10 - HG12 ILE 101 24.38 +/- 5.32 0.802% * 0.6961% (0.57 1.00 0.02 0.02) = 0.063% HB2 GLU- 18 - HG12 ILE 101 16.54 +/- 2.95 2.281% * 0.1771% (0.15 1.00 0.02 0.02) = 0.045% Distance limit 4.21 A violated in 9 structures by 2.19 A, kept. Peak 2558 (2.03, 1.30, 27.57 ppm): 17 chemical-shift based assignments, quality = 0.447, support = 1.12, residual support = 1.74: HB3 GLU- 75 - HG13 ILE 101 13.66 +/- 5.21 10.797% * 49.8330% (0.41 1.50 2.89) = 53.966% kept HB3 PRO 31 - HG13 ILE 101 13.47 +/- 4.07 9.854% * 36.0517% (0.53 0.85 0.50) = 35.632% kept HG3 GLU- 64 - HG13 ILE 101 12.19 +/- 6.29 15.549% * 2.6843% (0.17 0.19 0.02) = 4.186% kept HG2 PRO 112 - HG13 ILE 101 13.69 +/- 4.45 7.369% * 3.0692% (0.47 0.08 0.02) = 2.268% kept HB3 GLU- 54 - HG13 ILE 101 16.09 +/- 4.42 6.949% * 1.0450% (0.65 0.02 0.02) = 0.728% kept HB3 GLU- 107 - HG13 ILE 101 13.87 +/- 3.65 11.351% * 0.6130% (0.38 0.02 0.02) = 0.698% kept HB3 GLU- 45 - HG13 ILE 101 13.38 +/- 3.71 6.046% * 1.0756% (0.67 0.02 0.02) = 0.652% kept HB2 GLU- 45 - HG13 ILE 101 13.50 +/- 3.86 6.420% * 0.7067% (0.44 0.02 0.02) = 0.455% kept HB3 LYS+ 110 - HG13 ILE 101 16.21 +/- 3.24 3.783% * 1.1549% (0.72 0.02 0.02) = 0.438% kept HG3 PRO 86 - HG13 ILE 101 20.85 +/- 5.54 3.402% * 1.0107% (0.63 0.02 0.02) = 0.345% kept HG3 PRO 112 - HG13 ILE 101 13.83 +/- 4.52 6.273% * 0.2905% (0.18 0.02 0.02) = 0.183% kept HG2 PRO 116 - HG13 ILE 101 18.77 +/- 5.02 2.354% * 0.5672% (0.35 0.02 0.02) = 0.134% kept HB2 GLU- 18 - HG13 ILE 101 16.44 +/- 2.85 3.024% * 0.3240% (0.20 0.02 0.02) = 0.098% HB3 GLU- 10 - HG13 ILE 101 24.49 +/- 4.90 1.029% * 0.9330% (0.58 0.02 0.02) = 0.096% HG2 PRO 86 - HG13 ILE 101 20.84 +/- 5.09 2.772% * 0.1798% (0.11 0.02 0.02) = 0.050% HB3 MET 118 - HG13 ILE 101 20.25 +/- 5.54 1.960% * 0.2306% (0.14 0.02 0.02) = 0.045% HB2 HIS+ 14 - HG13 ILE 101 23.34 +/- 4.03 1.069% * 0.2306% (0.14 0.02 0.02) = 0.025% Distance limit 4.14 A violated in 12 structures by 2.63 A, kept. Peak 2568 (2.01, 2.01, 27.51 ppm): 1 diagonal assignment: HG2 PRO 116 - HG2 PRO 116 (0.82) kept Peak 2569 (1.85, 1.46, 27.62 ppm): 9 chemical-shift based assignments, quality = 0.156, support = 2.24, residual support = 7.6: O T HB2 PRO 59 - HG2 PRO 59 2.68 +/- 0.21 82.459% * 84.6764% (0.16 10.0 10.00 2.24 7.50) = 98.904% kept HB3 LYS+ 60 - HG2 PRO 59 6.88 +/- 0.26 5.165% * 14.7829% (0.23 1.0 1.00 2.34 17.34) = 1.081% kept HB2 LYS+ 66 - HG2 PRO 59 12.17 +/- 5.00 4.519% * 0.1238% (0.23 1.0 1.00 0.02 0.02) = 0.008% HB3 LYS+ 72 - HG2 PRO 59 17.68 +/- 7.55 1.999% * 0.1238% (0.23 1.0 1.00 0.02 0.02) = 0.004% HG2 PRO 112 - HG2 PRO 59 15.40 +/- 6.08 3.721% * 0.0222% (0.04 1.0 1.00 0.02 0.02) = 0.001% HB2 PRO 104 - HG2 PRO 59 18.33 +/- 4.39 0.573% * 0.1208% (0.22 1.0 1.00 0.02 0.02) = 0.001% HB VAL 94 - HG2 PRO 59 20.92 +/- 5.55 0.514% * 0.0950% (0.17 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 117 - HG2 PRO 59 20.50 +/- 7.72 0.772% * 0.0291% (0.05 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 108 - HG2 PRO 59 20.04 +/- 3.51 0.279% * 0.0259% (0.05 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 2570 (1.73, 2.03, 27.51 ppm): 5 chemical-shift based assignments, quality = 0.41, support = 2.08, residual support = 3.46: HB2 LYS+ 117 - HG2 PRO 116 4.47 +/- 1.41 56.416% * 96.3154% (0.41 2.10 3.49) = 99.164% kept HB ILE 48 - HG2 PRO 116 17.68 +/- 6.33 19.576% * 1.2113% (0.54 0.02 0.02) = 0.433% kept HB2 GLN 16 - HG2 PRO 116 17.77 +/- 9.32 19.684% * 0.9786% (0.44 0.02 0.02) = 0.352% kept HB2 LEU 17 - HG2 PRO 116 17.35 +/- 8.15 3.069% * 0.5160% (0.23 0.02 0.02) = 0.029% HB3 LEU 23 - HG2 PRO 116 20.58 +/- 5.87 1.254% * 0.9786% (0.44 0.02 0.02) = 0.022% Distance limit 3.38 A violated in 0 structures by 0.43 A, kept. Peak 2571 (1.67, 1.46, 27.63 ppm): 9 chemical-shift based assignments, quality = 0.212, support = 0.02, residual support = 0.02: T HG3 ARG+ 84 - HG2 PRO 59 18.11 +/- 6.51 9.345% * 33.9035% (0.24 10.00 0.02 0.02) = 44.226% kept T HB3 ARG+ 22 - HG2 PRO 59 14.40 +/- 3.68 7.559% * 14.2197% (0.10 10.00 0.02 0.02) = 15.005% kept HB3 LYS+ 66 - HG2 PRO 59 12.37 +/- 5.44 19.446% * 3.1929% (0.23 1.00 0.02 0.02) = 8.667% kept T HB3 MET 126 - HG2 PRO 59 25.87 +/- 6.67 1.602% * 34.5884% (0.25 10.00 0.02 0.02) = 7.735% kept HB ILE 100 - HG2 PRO 59 13.42 +/- 5.17 16.047% * 3.2719% (0.23 1.00 0.02 0.02) = 7.329% kept HD3 LYS+ 55 - HG2 PRO 59 10.40 +/- 3.50 22.470% * 2.2375% (0.16 1.00 0.02 0.02) = 7.018% kept HB3 LYS+ 81 - HG2 PRO 59 19.22 +/- 7.70 9.703% * 3.3380% (0.24 1.00 0.02 0.02) = 4.521% kept HB3 MET 97 - HG2 PRO 59 16.68 +/- 4.32 8.844% * 3.4282% (0.24 1.00 0.02 0.02) = 4.232% kept HG13 ILE 19 - HG2 PRO 59 17.08 +/- 3.18 4.984% * 1.8198% (0.13 1.00 0.02 0.02) = 1.266% kept Distance limit 3.22 A violated in 16 structures by 3.12 A, eliminated. Peak unassigned. Peak 2572 (1.63, 1.28, 27.62 ppm): 9 chemical-shift based assignments, quality = 0.998, support = 4.0, residual support = 148.6: O HG12 ILE 101 - HG13 ILE 101 1.75 +/- 0.00 93.104% * 99.4099% (1.00 10.0 4.00 148.65) = 99.995% kept HG LEU 23 - HG13 ILE 101 8.47 +/- 3.24 2.679% * 0.0985% (0.99 1.0 0.02 0.61) = 0.003% HB3 ARG+ 22 - HG13 ILE 101 9.38 +/- 4.26 2.394% * 0.0307% (0.31 1.0 0.02 0.02) = 0.001% HB ILE 68 - HG13 ILE 101 16.19 +/- 6.51 0.607% * 0.0992% (1.00 1.0 0.02 0.02) = 0.001% HG LEU 43 - HG13 ILE 101 13.55 +/- 2.62 0.293% * 0.0992% (1.00 1.0 0.02 0.02) = 0.000% HG3 LYS+ 78 - HG13 ILE 101 18.00 +/- 5.73 0.298% * 0.0862% (0.87 1.0 0.02 0.02) = 0.000% HB VAL 122 - HG13 ILE 101 16.63 +/- 4.09 0.205% * 0.0992% (1.00 1.0 0.02 0.02) = 0.000% HG2 LYS+ 110 - HG13 ILE 101 16.66 +/- 3.84 0.210% * 0.0523% (0.53 1.0 0.02 0.02) = 0.000% HD3 LYS+ 32 - HG13 ILE 101 15.92 +/- 3.41 0.209% * 0.0248% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 2573 (1.61, 0.91, 27.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2574 (1.50, 2.03, 27.52 ppm): 5 chemical-shift based assignments, quality = 0.568, support = 0.02, residual support = 0.02: HB2 LYS+ 72 - HG2 PRO 116 15.35 +/- 3.65 19.827% * 26.5655% (0.67 0.02 0.02) = 27.184% kept HG3 LYS+ 72 - HG2 PRO 116 16.10 +/- 4.58 19.835% * 25.0185% (0.63 0.02 0.02) = 25.610% kept HD3 LYS+ 108 - HG2 PRO 116 17.34 +/- 4.78 16.593% * 27.1022% (0.69 0.02 0.02) = 23.209% kept HB3 LYS+ 44 - HG2 PRO 116 17.17 +/- 6.11 23.137% * 10.1718% (0.26 0.02 0.02) = 12.146% kept QB ALA 70 - HG2 PRO 116 15.32 +/- 3.00 20.608% * 11.1420% (0.28 0.02 0.02) = 11.850% kept Distance limit 3.80 A violated in 19 structures by 6.35 A, eliminated. Peak unassigned. Peak 2575 (1.46, 1.68, 27.63 ppm): 8 chemical-shift based assignments, quality = 0.741, support = 0.02, residual support = 0.02: T HG2 PRO 59 - HG3 ARG+ 84 18.11 +/- 6.51 11.970% * 39.8788% (0.83 10.00 0.02 0.02) = 48.654% kept T HG3 LYS+ 60 - HG3 ARG+ 84 18.90 +/- 5.09 6.057% * 39.8788% (0.83 10.00 0.02 0.02) = 24.621% kept T HG3 LYS+ 113 - HG3 ARG+ 84 18.04 +/- 5.62 11.627% * 6.8609% (0.14 10.00 0.02 0.02) = 8.131% kept HB3 LEU 67 - HG3 ARG+ 84 11.76 +/- 3.63 18.903% * 4.1048% (0.85 1.00 0.02 0.02) = 7.909% kept HG13 ILE 48 - HG3 ARG+ 84 16.75 +/- 4.35 8.223% * 4.4073% (0.91 1.00 0.02 0.02) = 3.694% kept QB ALA 70 - HG3 ARG+ 84 13.04 +/- 2.97 15.247% * 1.6689% (0.35 1.00 0.02 0.02) = 2.594% kept HG LEU 90 - HG3 ARG+ 84 12.57 +/- 4.69 17.550% * 1.3724% (0.28 1.00 0.02 0.02) = 2.455% kept HB3 LYS+ 44 - HG3 ARG+ 84 15.15 +/- 4.16 10.424% * 1.8281% (0.38 1.00 0.02 0.02) = 1.942% kept Distance limit 3.27 A violated in 16 structures by 4.28 A, eliminated. Peak unassigned. Peak 2576 (1.44, 0.81, 27.73 ppm): 11 chemical-shift based assignments, quality = 0.666, support = 0.254, residual support = 0.02: HG3 LYS+ 113 - QD2 LEU 67 11.77 +/- 3.24 7.644% * 59.1045% (0.72 0.42 0.02) = 51.480% kept HG LEU 90 - QD2 LEU 67 12.45 +/- 5.22 13.590% * 13.7264% (0.74 0.09 0.02) = 21.255% kept QB ALA 91 - QD2 LEU 67 11.46 +/- 3.63 9.383% * 13.2113% (0.54 0.12 0.02) = 14.124% kept QG2 THR 38 - QD2 LEU 67 10.59 +/- 2.64 8.377% * 2.3619% (0.59 0.02 0.02) = 2.254% kept HG2 PRO 59 - QD2 LEU 67 11.90 +/- 5.64 13.617% * 1.4358% (0.36 0.02 0.02) = 2.228% kept HG3 LYS+ 55 - QD2 LEU 67 14.41 +/- 4.38 6.847% * 2.7229% (0.69 0.02 0.02) = 2.124% kept HD3 LYS+ 113 - QD2 LEU 67 12.37 +/- 3.23 6.349% * 2.6454% (0.67 0.02 0.02) = 1.914% kept HD3 LYS+ 44 - QD2 LEU 67 11.72 +/- 3.75 7.937% * 1.7891% (0.45 0.02 0.02) = 1.618% kept HG3 LYS+ 60 - QD2 LEU 67 11.98 +/- 4.67 8.473% * 1.4358% (0.36 0.02 0.02) = 1.386% kept HG13 ILE 48 - QD2 LEU 67 11.29 +/- 2.90 9.930% * 0.9104% (0.23 0.02 0.02) = 1.030% kept QB ALA 37 - QD2 LEU 67 11.89 +/- 2.85 7.854% * 0.6567% (0.17 0.02 0.02) = 0.588% kept Distance limit 3.44 A violated in 13 structures by 2.17 A, kept. Not enough total support, support cutoff is 0.48 Peak unassigned. Peak 2578 (1.17, 1.45, 27.52 ppm): 10 chemical-shift based assignments, quality = 0.47, support = 1.89, residual support = 7.5: O T HG3 PRO 59 - HG2 PRO 59 1.75 +/- 0.00 86.038% * 99.1964% (0.47 10.0 10.00 1.89 7.50) = 99.989% kept HB2 LEU 74 - HG2 PRO 59 14.35 +/- 6.95 8.906% * 0.0761% (0.36 1.0 1.00 0.02 0.02) = 0.008% QG2 THR 106 - HG2 PRO 59 17.06 +/- 4.09 0.573% * 0.1012% (0.48 1.0 1.00 0.02 0.02) = 0.001% HB2 LEU 43 - HG2 PRO 59 13.84 +/- 3.41 0.447% * 0.1046% (0.50 1.0 1.00 0.02 0.02) = 0.001% QB ALA 33 - HG LEU 90 11.02 +/- 4.29 1.849% * 0.0157% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 43 - HG LEU 90 13.98 +/- 4.31 0.762% * 0.0380% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 74 - HG LEU 90 14.62 +/- 6.56 1.044% * 0.0277% (0.13 1.0 1.00 0.02 0.02) = 0.000% T HG3 PRO 59 - HG LEU 90 22.27 +/- 5.20 0.077% * 0.3604% (0.17 1.0 10.00 0.02 0.02) = 0.000% QB ALA 33 - HG2 PRO 59 17.42 +/- 3.43 0.166% * 0.0431% (0.20 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 106 - HG LEU 90 21.54 +/- 6.76 0.139% * 0.0368% (0.17 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 2579 (0.92, 2.03, 27.57 ppm): 75 chemical-shift based assignments, quality = 0.388, support = 2.05, residual support = 3.31: HG3 LYS+ 117 - HG2 PRO 116 5.85 +/- 1.45 4.939% * 60.7989% (0.49 2.21 3.49) = 71.684% kept QG2 VAL 87 - HG2 PRO 86 4.93 +/- 1.12 6.148% * 4.3062% (0.03 2.54 5.43) = 6.320% kept QG2 VAL 87 - HG3 PRO 86 5.33 +/- 1.22 5.223% * 4.7657% (0.04 2.23 5.43) = 5.942% kept QG2 VAL 62 - HG2 PRO 112 10.14 +/- 5.14 5.621% * 3.1140% (0.03 1.89 1.78) = 4.178% kept HG3 LYS+ 110 - HG2 PRO 116 14.21 +/- 4.67 1.742% * 6.5955% (0.85 0.14 0.02) = 2.742% kept QG2 VAL 62 - HG3 PRO 112 10.32 +/- 5.23 3.158% * 3.1382% (0.03 1.69 1.78) = 2.365% kept QG2 VAL 73 - HG2 PRO 112 9.22 +/- 5.00 3.993% * 1.9712% (0.02 1.66 0.63) = 1.879% kept QG2 VAL 73 - HG3 PRO 112 9.79 +/- 5.06 4.037% * 1.2153% (0.02 0.91 0.63) = 1.171% kept QG2 VAL 62 - HG2 PRO 116 13.26 +/- 5.76 2.894% * 1.6139% (0.27 0.11 0.02) = 1.115% kept HG12 ILE 68 - HG2 PRO 112 11.53 +/- 4.64 1.759% * 1.9021% (0.09 0.38 0.02) = 0.799% kept QG2 VAL 80 - HG2 PRO 116 14.99 +/- 4.56 1.019% * 0.9704% (0.86 0.02 0.02) = 0.236% kept QG2 VAL 40 - HG2 PRO 116 15.47 +/- 4.67 1.928% * 0.3310% (0.29 0.02 0.02) = 0.152% kept QD1 LEU 67 - HG2 PRO 116 11.71 +/- 3.24 1.093% * 0.4724% (0.42 0.02 0.02) = 0.123% kept QG2 VAL 80 - HG3 PRO 86 9.00 +/- 3.23 3.910% * 0.1254% (0.11 0.02 0.02) = 0.117% kept QG2 VAL 80 - HG2 PRO 86 9.42 +/- 3.39 4.053% * 0.0995% (0.09 0.02 0.02) = 0.096% QG1 VAL 47 - HG2 PRO 112 11.88 +/- 4.15 0.894% * 0.4506% (0.04 0.21 0.02) = 0.096% QG1 VAL 47 - HG2 PRO 116 14.65 +/- 4.76 0.960% * 0.3990% (0.36 0.02 0.02) = 0.091% QD1 LEU 17 - HG2 PRO 116 14.77 +/- 6.03 0.468% * 0.6666% (0.59 0.02 0.02) = 0.074% HG3 LYS+ 110 - HG3 PRO 112 8.36 +/- 2.00 2.234% * 0.1180% (0.11 0.02 0.02) = 0.063% QD1 LEU 67 - HG3 PRO 112 8.26 +/- 3.41 4.166% * 0.0586% (0.05 0.02 0.02) = 0.058% HG12 ILE 68 - HG2 PRO 116 16.06 +/- 3.31 0.202% * 0.9180% (0.82 0.02 0.02) = 0.044% HB2 ARG+ 84 - HG3 PRO 86 7.52 +/- 1.16 1.651% * 0.0958% (0.09 0.02 0.02) = 0.038% QD1 LEU 67 - HG2 PRO 112 7.67 +/- 3.36 2.936% * 0.0520% (0.05 0.02 0.02) = 0.036% QD1 LEU 17 - HG2 PRO 112 13.28 +/- 5.25 2.080% * 0.0734% (0.07 0.02 0.02) = 0.036% QG2 VAL 73 - HG2 PRO 116 11.96 +/- 3.32 0.688% * 0.2161% (0.19 0.02 0.02) = 0.035% HB2 ARG+ 84 - HG2 PRO 116 18.09 +/- 4.86 0.197% * 0.7416% (0.66 0.02 0.02) = 0.035% HG3 LYS+ 110 - HG2 PRO 112 8.63 +/- 1.88 1.262% * 0.1047% (0.09 0.02 0.02) = 0.032% QG2 VAL 87 - HG2 PRO 116 17.62 +/- 5.55 0.394% * 0.3310% (0.29 0.02 0.02) = 0.031% QG2 VAL 40 - HG2 PRO 86 13.24 +/- 4.88 3.416% * 0.0339% (0.03 0.02 0.02) = 0.028% QG2 VAL 105 - HG2 PRO 116 17.20 +/- 4.16 0.161% * 0.7047% (0.63 0.02 0.02) = 0.027% HG12 ILE 68 - HG3 PRO 112 12.33 +/- 4.68 0.860% * 0.1138% (0.10 0.02 0.02) = 0.023% QD1 LEU 17 - HG3 PRO 112 13.44 +/- 5.20 1.130% * 0.0827% (0.07 0.02 0.02) = 0.022% QG1 VAL 105 - HG2 PRO 116 17.84 +/- 4.19 0.138% * 0.6278% (0.56 0.02 0.02) = 0.021% HB2 ARG+ 84 - HG2 PRO 86 8.13 +/- 0.84 1.023% * 0.0761% (0.07 0.02 0.02) = 0.019% QG2 ILE 29 - HG2 PRO 112 11.63 +/- 3.97 3.100% * 0.0211% (0.02 0.02 0.02) = 0.016% QD1 LEU 17 - HG3 PRO 86 12.08 +/- 4.58 0.738% * 0.0862% (0.08 0.02 0.02) = 0.015% QD1 LEU 17 - HG2 PRO 86 11.95 +/- 4.57 0.867% * 0.0684% (0.06 0.02 0.02) = 0.014% QG2 ILE 29 - HG3 PRO 112 11.81 +/- 4.07 2.389% * 0.0238% (0.02 0.02 0.02) = 0.014% QG2 ILE 29 - HG2 PRO 116 14.86 +/- 4.93 0.282% * 0.1920% (0.17 0.02 0.02) = 0.013% QG2 VAL 40 - HG3 PRO 86 13.19 +/- 4.91 1.176% * 0.0428% (0.04 0.02 0.02) = 0.012% QG2 VAL 105 - HG3 PRO 112 12.29 +/- 3.49 0.557% * 0.0874% (0.08 0.02 0.02) = 0.012% QG1 VAL 47 - HG3 PRO 112 12.06 +/- 4.46 0.964% * 0.0495% (0.04 0.02 0.02) = 0.011% QG2 VAL 105 - HG2 PRO 112 12.18 +/- 3.50 0.574% * 0.0776% (0.07 0.02 0.02) = 0.011% QG2 VAL 80 - HG3 PRO 112 13.33 +/- 2.53 0.277% * 0.1203% (0.11 0.02 0.02) = 0.008% QG1 VAL 105 - HG2 PRO 112 13.08 +/- 3.66 0.474% * 0.0691% (0.06 0.02 0.02) = 0.008% QG1 VAL 105 - HG3 PRO 112 13.21 +/- 3.52 0.419% * 0.0779% (0.07 0.02 0.02) = 0.008% QG2 ILE 29 - HG3 PRO 86 14.90 +/- 4.15 1.251% * 0.0248% (0.02 0.02 0.02) = 0.007% QG2 VAL 73 - HG3 PRO 86 14.01 +/- 3.88 1.106% * 0.0279% (0.02 0.02 0.02) = 0.007% QG2 VAL 80 - HG2 PRO 112 12.94 +/- 2.59 0.288% * 0.1069% (0.10 0.02 0.02) = 0.007% QG2 VAL 73 - HG2 PRO 86 14.03 +/- 3.92 1.383% * 0.0222% (0.02 0.02 0.02) = 0.007% HG3 LYS+ 117 - HG3 PRO 112 12.90 +/- 2.77 0.430% * 0.0681% (0.06 0.02 0.02) = 0.007% HG3 LYS+ 117 - HG2 PRO 112 12.73 +/- 2.77 0.475% * 0.0605% (0.05 0.02 0.02) = 0.007% HG3 LYS+ 117 - HG2 PRO 86 20.44 +/- 6.93 0.487% * 0.0563% (0.05 0.02 0.02) = 0.007% QG2 VAL 62 - HG3 PRO 86 16.73 +/- 5.23 0.631% * 0.0387% (0.03 0.02 0.02) = 0.006% QG1 VAL 47 - HG3 PRO 86 15.61 +/- 4.81 0.473% * 0.0516% (0.05 0.02 0.02) = 0.006% HB2 ARG+ 84 - HG3 PRO 112 15.81 +/- 4.12 0.243% * 0.0920% (0.08 0.02 0.02) = 0.005% QD1 LEU 67 - HG3 PRO 86 13.06 +/- 2.41 0.357% * 0.0610% (0.05 0.02 0.02) = 0.005% HB2 ARG+ 84 - HG2 PRO 112 15.35 +/- 4.22 0.247% * 0.0817% (0.07 0.02 0.02) = 0.005% HG3 LYS+ 117 - HG3 PRO 86 20.51 +/- 6.90 0.259% * 0.0710% (0.06 0.02 0.02) = 0.004% HG12 ILE 68 - HG3 PRO 86 17.80 +/- 3.49 0.148% * 0.1186% (0.11 0.02 0.02) = 0.004% QG2 ILE 29 - HG2 PRO 86 14.82 +/- 4.27 0.860% * 0.0197% (0.02 0.02 0.02) = 0.004% QD1 LEU 67 - HG2 PRO 86 13.14 +/- 2.60 0.346% * 0.0484% (0.04 0.02 0.02) = 0.004% QG2 VAL 62 - HG2 PRO 86 16.83 +/- 5.16 0.535% * 0.0307% (0.03 0.02 0.02) = 0.004% HG3 LYS+ 110 - HG3 PRO 86 23.43 +/- 4.88 0.133% * 0.1229% (0.11 0.02 0.02) = 0.004% HG12 ILE 68 - HG2 PRO 86 17.82 +/- 3.74 0.170% * 0.0941% (0.08 0.02 0.02) = 0.004% QG1 VAL 47 - HG2 PRO 86 15.59 +/- 4.62 0.343% * 0.0409% (0.04 0.02 0.02) = 0.003% HG3 LYS+ 110 - HG2 PRO 86 23.46 +/- 5.16 0.143% * 0.0976% (0.09 0.02 0.02) = 0.003% QG2 VAL 40 - HG3 PRO 112 14.33 +/- 3.48 0.329% * 0.0411% (0.04 0.02 0.02) = 0.003% QG2 VAL 40 - HG2 PRO 112 13.95 +/- 3.25 0.353% * 0.0365% (0.03 0.02 0.02) = 0.003% QG2 VAL 87 - HG3 PRO 112 17.06 +/- 4.11 0.279% * 0.0411% (0.04 0.02 0.02) = 0.003% QG2 VAL 105 - HG3 PRO 86 21.65 +/- 5.25 0.094% * 0.0911% (0.08 0.02 0.02) = 0.002% QG2 VAL 87 - HG2 PRO 112 16.89 +/- 3.98 0.209% * 0.0365% (0.03 0.02 0.02) = 0.002% QG2 VAL 105 - HG2 PRO 86 21.60 +/- 5.14 0.087% * 0.0723% (0.06 0.02 0.02) = 0.001% QG1 VAL 105 - HG3 PRO 86 22.57 +/- 5.01 0.075% * 0.0811% (0.07 0.02 0.02) = 0.001% QG1 VAL 105 - HG2 PRO 86 22.55 +/- 4.88 0.069% * 0.0644% (0.06 0.02 0.02) = 0.001% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 2581 (0.82, 1.45, 27.71 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2582 (0.84, 1.16, 27.48 ppm): 9 chemical-shift based assignments, quality = 0.488, support = 0.02, residual support = 0.02: QD1 ILE 29 - HG3 PRO 59 8.98 +/- 2.41 30.432% * 15.7604% (0.54 0.02 0.02) = 41.472% kept HG2 LYS+ 117 - HG3 PRO 59 19.40 +/- 7.68 12.369% * 18.4950% (0.63 0.02 0.02) = 19.780% kept QG2 ILE 100 - HG3 PRO 59 11.53 +/- 3.74 22.992% * 4.7049% (0.16 0.02 0.02) = 9.354% kept QG2 VAL 13 - HG3 PRO 59 20.27 +/- 5.11 4.850% * 18.2095% (0.62 0.02 0.02) = 7.636% kept QG1 VAL 13 - HG3 PRO 59 20.72 +/- 5.55 5.463% * 15.7604% (0.54 0.02 0.02) = 7.446% kept QD2 LEU 17 - HG3 PRO 59 15.71 +/- 4.59 10.023% * 6.4362% (0.22 0.02 0.02) = 5.578% kept QG1 VAL 94 - HG3 PRO 59 16.95 +/- 4.32 5.597% * 10.6825% (0.37 0.02 0.02) = 5.170% kept QD1 LEU 90 - HG3 PRO 59 18.83 +/- 4.28 4.210% * 5.2462% (0.18 0.02 0.02) = 1.910% kept QD2 LEU 90 - HG3 PRO 59 18.72 +/- 4.74 4.064% * 4.7049% (0.16 0.02 0.02) = 1.653% kept Distance limit 3.97 A violated in 17 structures by 3.17 A, eliminated. Peak unassigned. Peak 2583 (0.73, 1.27, 27.62 ppm): 7 chemical-shift based assignments, quality = 0.558, support = 5.57, residual support = 148.3: O QG2 ILE 101 - HG13 ILE 101 2.67 +/- 0.38 70.533% * 98.4109% (0.56 10.0 5.58 148.65) = 99.783% kept QG2 ILE 48 - HG13 ILE 101 8.39 +/- 3.25 13.478% * 0.9724% (0.64 1.0 0.17 0.10) = 0.188% kept QD1 ILE 68 - HG13 ILE 101 13.03 +/- 4.34 5.399% * 0.1536% (0.87 1.0 0.02 0.02) = 0.012% HG3 LYS+ 66 - HG13 ILE 101 12.47 +/- 5.92 5.544% * 0.1093% (0.62 1.0 0.02 1.53) = 0.009% HG LEU 74 - HG13 ILE 101 15.11 +/- 4.86 1.763% * 0.1380% (0.78 1.0 0.02 0.02) = 0.003% QG1 VAL 40 - HG13 ILE 101 13.29 +/- 4.05 1.422% * 0.1560% (0.89 1.0 0.02 0.02) = 0.003% QG2 THR 96 - HG13 ILE 101 11.01 +/- 2.07 1.861% * 0.0597% (0.34 1.0 0.02 0.02) = 0.002% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 2584 (0.72, 0.71, 27.66 ppm): 1 diagonal assignment: HG LEU 74 - HG LEU 74 (0.94) kept Peak 2585 (0.56, 1.28, 27.59 ppm): 3 chemical-shift based assignments, quality = 0.983, support = 5.39, residual support = 148.6: O T QD1 ILE 101 - HG13 ILE 101 2.14 +/- 0.02 81.782% * 99.9596% (0.98 10.0 10.00 5.39 148.65) = 99.996% kept QD1 LEU 23 - HG13 ILE 101 6.50 +/- 2.63 17.465% * 0.0155% (0.15 1.0 1.00 0.02 0.61) = 0.003% QG2 VAL 122 - HG13 ILE 101 14.32 +/- 3.86 0.753% * 0.0250% (0.25 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 2586 (0.46, 0.72, 27.61 ppm): 2 chemical-shift based assignments, quality = 0.99, support = 5.77, residual support = 125.8: O QD2 LEU 74 - HG LEU 74 2.11 +/- 0.02 98.449% * 99.9429% (0.99 10.0 5.77 125.80) = 99.999% kept QD2 LEU 43 - HG LEU 74 11.13 +/- 2.59 1.551% * 0.0571% (0.57 1.0 0.02 0.02) = 0.001% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 2587 (-0.03, 0.71, 27.67 ppm): 1 chemical-shift based assignment, quality = 0.771, support = 5.37, residual support = 125.8: O T QD1 LEU 74 - HG LEU 74 2.11 +/- 0.02 100.000% *100.0000% (0.77 10.0 10.00 5.37 125.80) = 100.000% kept Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 2588 (8.45, 1.78, 27.37 ppm): 7 chemical-shift based assignments, quality = 0.642, support = 5.2, residual support = 38.7: HN ARG+ 53 - HG3 ARG+ 53 2.34 +/- 0.80 92.320% * 98.0671% (0.64 5.21 38.75) = 99.973% kept HN GLU- 107 - HG3 ARG+ 53 20.73 +/- 5.83 4.465% * 0.2835% (0.48 0.02 0.02) = 0.014% HN GLU- 75 - HG3 ARG+ 53 17.50 +/- 5.76 1.107% * 0.3533% (0.60 0.02 0.02) = 0.004% HN LEU 74 - HG3 ARG+ 53 18.50 +/- 4.95 0.621% * 0.5621% (0.96 0.02 0.02) = 0.004% HN CYS 123 - HG3 ARG+ 53 21.43 +/- 6.63 0.852% * 0.3533% (0.60 0.02 0.02) = 0.003% HN GLY 92 - HG3 ARG+ 53 22.46 +/- 5.44 0.385% * 0.1620% (0.28 0.02 0.02) = 0.001% HN HIS+ 14 - HG3 ARG+ 53 24.09 +/- 5.43 0.251% * 0.2186% (0.37 0.02 0.02) = 0.001% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 2589 (4.30, 1.63, 27.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2590 (4.13, 1.78, 27.34 ppm): 8 chemical-shift based assignments, quality = 0.916, support = 4.6, residual support = 38.4: O HA ARG+ 53 - HG3 ARG+ 53 3.35 +/- 0.49 72.546% * 93.0724% (0.92 10.0 4.64 38.75) = 99.096% kept HD2 PRO 59 - HG3 ARG+ 53 9.69 +/- 3.20 11.838% * 4.4741% (0.97 1.0 0.91 0.02) = 0.777% kept HB3 SER 49 - HG3 ARG+ 53 11.10 +/- 2.43 3.787% * 2.1082% (0.94 1.0 0.44 0.02) = 0.117% kept HA THR 46 - HG3 ARG+ 53 10.88 +/- 3.50 7.063% * 0.0336% (0.33 1.0 0.02 0.02) = 0.003% HA LYS+ 110 - HG3 ARG+ 53 20.76 +/- 5.59 2.203% * 0.0975% (0.96 1.0 0.02 0.02) = 0.003% HA2 GLY 71 - HG3 ARG+ 53 22.64 +/- 6.40 1.167% * 0.0950% (0.93 1.0 0.02 0.02) = 0.002% HB2 SER 88 - HG3 ARG+ 53 23.65 +/- 6.36 0.587% * 0.0788% (0.77 1.0 0.02 0.02) = 0.001% HA VAL 87 - HG3 ARG+ 53 22.67 +/- 6.80 0.809% * 0.0404% (0.40 1.0 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 2591 (3.28, 1.78, 27.41 ppm): 2 chemical-shift based assignments, quality = 0.864, support = 1.88, residual support = 38.7: O T HD3 ARG+ 53 - HG3 ARG+ 53 2.51 +/- 0.20 99.039% * 98.9856% (0.86 10.0 10.00 1.88 38.75) = 99.990% kept T HE3 LYS+ 63 - HG3 ARG+ 53 16.07 +/- 3.88 0.961% * 1.0144% (0.89 1.0 10.00 0.02 0.02) = 0.010% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 2593 (1.98, 4.35, 68.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2602 (1.78, 1.78, 27.39 ppm): 1 diagonal assignment: HG3 ARG+ 53 - HG3 ARG+ 53 (0.96) kept Peak 2604 (1.45, 1.44, 27.27 ppm): 2 diagonal assignments: HG2 PRO 59 - HG2 PRO 59 (0.76) kept HG LEU 90 - HG LEU 90 (0.65) kept Peak 2605 (1.45, 1.16, 27.45 ppm): 11 chemical-shift based assignments, quality = 0.694, support = 2.15, residual support = 9.11: O T HG2 PRO 59 - HG3 PRO 59 1.75 +/- 0.00 76.769% * 49.5535% (0.69 10.0 10.00 1.89 7.50) = 83.552% kept T HG3 LYS+ 60 - HG3 PRO 59 3.10 +/- 0.30 15.107% * 49.5535% (0.69 1.0 10.00 3.46 17.34) = 16.441% kept T HG3 LYS+ 113 - HG3 PRO 59 17.82 +/- 7.03 0.259% * 0.3039% (0.43 1.0 10.00 0.02 0.02) = 0.002% HG3 LYS+ 55 - HG3 PRO 59 9.96 +/- 3.25 2.472% * 0.0261% (0.37 1.0 1.00 0.02 0.02) = 0.001% HG13 ILE 48 - HG3 PRO 59 9.13 +/- 2.46 1.520% * 0.0410% (0.57 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 67 - HG3 PRO 59 13.74 +/- 6.06 2.572% * 0.0241% (0.34 1.0 1.00 0.02 0.02) = 0.001% T HG LEU 90 - HG3 PRO 59 22.27 +/- 5.20 0.069% * 0.4298% (0.60 1.0 10.00 0.02 0.02) = 0.001% HD3 LYS+ 113 - HG3 PRO 59 18.21 +/- 7.63 0.282% * 0.0241% (0.34 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 38 - HG3 PRO 59 14.62 +/- 3.48 0.358% * 0.0183% (0.26 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 44 - HG3 PRO 59 12.92 +/- 3.56 0.485% * 0.0106% (0.15 1.0 1.00 0.02 0.02) = 0.000% QB ALA 91 - HG3 PRO 59 19.46 +/- 3.80 0.108% * 0.0149% (0.21 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 2611 (1.16, 1.15, 27.44 ppm): 1 diagonal assignment: HG3 PRO 59 - HG3 PRO 59 (0.66) kept Peak 2614 (0.90, 0.92, 27.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2617 (4.32, 1.57, 27.07 ppm): 6 chemical-shift based assignments, quality = 0.796, support = 1.12, residual support = 1.68: HA ILE 29 - HG LEU 17 12.11 +/- 4.10 20.356% * 52.7289% (0.84 1.46 2.90) = 46.997% kept HA ALA 93 - HG LEU 17 7.34 +/- 2.98 27.990% * 30.4781% (0.91 0.78 0.50) = 37.353% kept HA ASP- 36 - HG LEU 17 10.26 +/- 3.97 21.624% * 16.3013% (0.41 0.93 0.83) = 15.435% kept HA CYS 121 - HG LEU 17 14.30 +/- 7.00 16.104% * 0.1957% (0.23 0.02 0.02) = 0.138% kept HB3 CYS 121 - HG LEU 17 14.80 +/- 7.02 12.413% * 0.1211% (0.14 0.02 0.02) = 0.066% HA THR 106 - HG LEU 17 22.89 +/- 6.20 1.513% * 0.1748% (0.20 0.02 0.02) = 0.012% Distance limit 4.56 A violated in 5 structures by 0.73 A, kept. Peak 2618 (4.32, 0.99, 26.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2622 (1.61, 1.61, 27.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2625 (1.55, 0.99, 26.94 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2629 (0.98, 0.99, 26.95 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2630 (0.97, 1.56, 27.04 ppm): 4 chemical-shift based assignments, quality = 0.393, support = 1.59, residual support = 2.73: T QG2 ILE 29 - HG LEU 17 9.69 +/- 4.12 31.428% * 92.4310% (0.38 10.00 1.67 2.90) = 93.709% kept QG2 VAL 99 - HG LEU 17 10.37 +/- 3.35 23.855% * 4.7162% (0.71 1.00 0.46 0.11) = 3.629% kept QG2 VAL 73 - HG LEU 17 12.88 +/- 7.10 29.291% * 2.7765% (0.35 1.00 0.55 0.17) = 2.624% kept QG2 VAL 62 - HG LEU 17 13.57 +/- 3.94 15.427% * 0.0763% (0.26 1.00 0.02 0.02) = 0.038% Distance limit 3.55 A violated in 11 structures by 2.98 A, kept. Peak 2633 (0.84, 1.56, 27.04 ppm): 9 chemical-shift based assignments, quality = 0.373, support = 3.98, residual support = 115.5: O T QD2 LEU 17 - HG LEU 17 2.11 +/- 0.02 66.729% * 47.5736% (0.35 10.0 10.00 4.21 122.45) = 94.098% kept T QD1 ILE 29 - HG LEU 17 11.56 +/- 3.92 4.011% * 22.7542% (0.82 1.0 10.00 0.41 2.90) = 2.705% kept T QG1 VAL 13 - HG LEU 17 9.54 +/- 2.30 2.587% * 17.2858% (0.82 1.0 10.00 0.31 0.02) = 1.325% kept T QD2 LEU 90 - HG LEU 17 9.75 +/- 3.80 3.335% * 9.7896% (0.26 1.0 10.00 0.56 1.06) = 0.968% kept QG1 VAL 94 - HG LEU 17 6.06 +/- 2.20 13.632% * 2.1094% (0.57 1.0 1.00 0.55 18.67) = 0.852% kept QD1 LEU 90 - HG LEU 17 9.50 +/- 3.92 6.602% * 0.2136% (0.23 1.0 1.00 0.14 1.06) = 0.042% QG2 VAL 13 - HG LEU 17 8.88 +/- 2.17 2.451% * 0.1199% (0.89 1.0 1.00 0.02 0.02) = 0.009% HG2 LYS+ 117 - HG LEU 17 18.09 +/- 8.19 0.284% * 0.1256% (0.93 1.0 1.00 0.02 0.02) = 0.001% QG2 ILE 100 - HG LEU 17 15.22 +/- 3.63 0.369% * 0.0282% (0.21 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 2634 (0.84, 0.99, 26.95 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2635 (4.56, 1.37, 26.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2636 (2.90, 1.65, 26.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2637 (2.90, 1.38, 26.77 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2638 (2.17, 1.64, 26.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2639 (2.18, 1.38, 26.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2640 (1.63, 1.38, 26.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2641 (1.40, 1.65, 26.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2642 (0.84, 0.81, 26.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2643 (4.11, 4.11, 67.58 ppm): 1 diagonal assignment: HA THR 46 - HA THR 46 (0.86) kept Peak 2644 (3.46, 3.45, 67.59 ppm): 1 diagonal assignment: HA VAL 80 - HA VAL 80 (0.98) kept Peak 2645 (2.28, 3.45, 67.62 ppm): 14 chemical-shift based assignments, quality = 0.776, support = 3.91, residual support = 30.8: O HB VAL 80 - HA VAL 80 2.63 +/- 0.28 71.942% * 98.9870% (0.78 10.0 3.91 30.83) = 99.972% kept HG3 GLU- 75 - HA VAL 80 9.01 +/- 3.18 4.517% * 0.1072% (0.84 1.0 0.02 0.02) = 0.007% HB3 LYS+ 117 - HA VAL 80 17.02 +/- 5.23 2.905% * 0.1072% (0.84 1.0 0.02 0.02) = 0.004% HB2 LYS+ 44 - HA VAL 80 13.71 +/- 4.67 1.580% * 0.1109% (0.87 1.0 0.02 0.13) = 0.002% HG2 GLU- 64 - HA VAL 80 15.18 +/- 5.90 3.657% * 0.0477% (0.37 1.0 0.02 0.02) = 0.002% HB2 PRO 86 - HA VAL 80 11.63 +/- 3.18 2.423% * 0.0602% (0.47 1.0 0.02 0.02) = 0.002% HB3 PRO 116 - HA VAL 80 17.04 +/- 5.43 3.569% * 0.0382% (0.30 1.0 0.02 0.02) = 0.002% HG2 PRO 112 - HA VAL 80 14.03 +/- 3.58 0.937% * 0.1187% (0.93 1.0 0.02 0.02) = 0.002% HB3 PRO 112 - HA VAL 80 14.86 +/- 3.69 0.803% * 0.1196% (0.94 1.0 0.02 0.02) = 0.001% HB3 PRO 35 - HA VAL 80 16.75 +/- 4.94 0.771% * 0.1208% (0.95 1.0 0.02 0.02) = 0.001% HG3 GLU- 54 - HA VAL 80 19.54 +/- 7.49 1.593% * 0.0554% (0.43 1.0 0.02 0.02) = 0.001% HG3 GLU- 64 - HA VAL 80 14.97 +/- 5.94 3.858% * 0.0204% (0.16 1.0 0.02 0.02) = 0.001% HA1 GLY 58 - HA VAL 80 15.56 +/- 5.85 1.027% * 0.0603% (0.47 1.0 0.02 0.02) = 0.001% HG3 GLU- 107 - HA VAL 80 21.81 +/- 5.86 0.417% * 0.0464% (0.36 1.0 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 2647 (1.44, 0.86, 26.29 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2648 (1.32, 4.11, 67.63 ppm): 3 chemical-shift based assignments, quality = 0.948, support = 3.27, residual support = 28.4: O T QG2 THR 46 - HA THR 46 3.01 +/- 0.25 89.649% * 99.9195% (0.95 10.0 10.00 3.27 28.39) = 99.996% kept HB2 LYS+ 55 - HA THR 46 12.10 +/- 4.10 8.792% * 0.0278% (0.26 1.0 1.00 0.02 0.02) = 0.003% QB ALA 103 - HA THR 46 14.29 +/- 3.91 1.559% * 0.0527% (0.50 1.0 1.00 0.02 0.02) = 0.001% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 2649 (0.91, 3.45, 67.57 ppm): 13 chemical-shift based assignments, quality = 0.683, support = 2.62, residual support = 30.7: O QG2 VAL 80 - HA VAL 80 2.69 +/- 0.35 34.407% * 72.5861% (0.84 10.0 2.24 30.83) = 71.043% kept O QG1 VAL 80 - HA VAL 80 2.58 +/- 0.50 38.857% * 25.8275% (0.30 10.0 3.59 30.83) = 28.548% kept HB2 ARG+ 84 - HA VAL 80 6.27 +/- 2.06 12.812% * 1.0620% (0.43 1.0 0.57 0.02) = 0.387% kept QG2 VAL 40 - HA VAL 80 10.95 +/- 4.59 4.385% * 0.0541% (0.63 1.0 0.02 0.02) = 0.007% QG1 VAL 47 - HA VAL 80 12.27 +/- 4.48 3.407% * 0.0608% (0.70 1.0 0.02 0.02) = 0.006% HG3 LYS+ 117 - HA VAL 80 16.87 +/- 5.39 1.474% * 0.0726% (0.84 1.0 0.02 0.02) = 0.003% QD1 LEU 67 - HA VAL 80 8.18 +/- 1.54 1.456% * 0.0670% (0.77 1.0 0.02 0.02) = 0.003% QG2 VAL 87 - HA VAL 80 11.08 +/- 2.51 0.859% * 0.0541% (0.63 1.0 0.02 0.02) = 0.001% HG12 ILE 68 - HA VAL 80 12.08 +/- 2.90 0.663% * 0.0575% (0.66 1.0 0.02 0.02) = 0.001% QD1 LEU 17 - HA VAL 80 11.11 +/- 4.38 1.196% * 0.0314% (0.36 1.0 0.02 0.02) = 0.001% QG2 VAL 105 - HA VAL 80 17.92 +/- 5.17 0.211% * 0.0344% (0.40 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA VAL 80 19.91 +/- 3.98 0.102% * 0.0640% (0.74 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - HA VAL 80 18.69 +/- 5.10 0.170% * 0.0285% (0.33 1.0 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 2651 (8.88, 0.91, 26.07 ppm): 3 chemical-shift based assignments, quality = 0.392, support = 5.24, residual support = 36.8: HN ILE 68 - QD1 LEU 67 3.09 +/- 0.98 78.771% * 98.7901% (0.39 5.25 36.82) = 99.862% kept HN ASP- 36 - QD1 LEU 67 15.72 +/- 3.40 7.104% * 0.8976% (0.94 0.02 0.02) = 0.082% HN GLN 102 - QD1 LEU 67 12.34 +/- 4.58 14.125% * 0.3123% (0.33 0.02 0.02) = 0.057% Distance limit 4.72 A violated in 0 structures by 0.01 A, kept. Peak 2652 (7.33, 3.08, 67.44 ppm): 6 chemical-shift based assignments, quality = 0.783, support = 4.57, residual support = 106.0: O HN VAL 47 - HA VAL 47 2.79 +/- 0.08 78.580% * 89.3297% (0.78 10.0 4.60 106.92) = 99.135% kept HZ PHE 34 - HA VAL 47 9.37 +/- 2.63 6.236% * 5.3881% (0.83 1.0 1.13 0.43) = 0.475% kept QE PHE 34 - HA VAL 47 8.39 +/- 1.85 5.280% * 3.5566% (0.83 1.0 0.75 0.43) = 0.265% kept HZ2 TRP 51 - HA VAL 47 9.85 +/- 3.22 5.472% * 1.5445% (0.83 1.0 0.32 5.01) = 0.119% kept QD PHE 34 - HA VAL 47 9.45 +/- 1.58 2.864% * 0.0951% (0.83 1.0 0.02 0.43) = 0.004% HN ARG+ 84 - HA VAL 47 16.03 +/- 4.63 1.568% * 0.0860% (0.75 1.0 0.02 0.02) = 0.002% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 2653 (7.05, 0.91, 26.07 ppm): 2 chemical-shift based assignments, quality = 0.788, support = 2.08, residual support = 2.98: T QD TYR 83 - QD1 LEU 67 5.08 +/- 1.31 69.553% * 46.4936% (0.74 10.00 2.15 3.31) = 66.499% kept T QE PHE 21 - QD1 LEU 67 9.08 +/- 3.18 30.447% * 53.5064% (0.88 10.00 1.95 2.33) = 33.501% kept Distance limit 4.65 A violated in 4 structures by 0.60 A, kept. Peak 2654 (6.89, 0.91, 26.06 ppm): 3 chemical-shift based assignments, quality = 0.785, support = 1.28, residual support = 2.17: QD PHE 21 - QD1 LEU 67 9.43 +/- 3.54 42.456% * 86.9206% (0.77 1.37 2.33) = 92.914% kept HD22 ASN 15 - QD1 LEU 67 15.90 +/- 5.46 20.266% * 12.1182% (0.97 0.15 0.02) = 6.183% kept HD21 ASN 119 - QD1 LEU 67 9.54 +/- 3.89 37.279% * 0.9611% (0.59 0.02 0.02) = 0.902% kept Distance limit 4.29 A violated in 11 structures by 2.98 A, kept. Peak 2655 (5.57, 0.90, 26.07 ppm): 1 chemical-shift based assignment, quality = 0.927, support = 6.68, residual support = 87.9: T HA LEU 67 - QD1 LEU 67 3.05 +/- 0.52 100.000% *100.0000% (0.93 10.00 6.68 87.85) = 100.000% kept Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 2656 (4.71, 0.91, 26.04 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 0.574, residual support = 0.204: HA GLN 16 - QD1 LEU 67 13.78 +/- 5.34 17.030% * 40.3724% (0.85 0.68 0.28) = 41.699% kept HA VAL 99 - QD1 LEU 67 12.05 +/- 3.68 17.290% * 38.2935% (0.95 0.58 0.20) = 40.154% kept HA LYS+ 20 - QD1 LEU 67 11.68 +/- 3.70 13.246% * 17.3937% (0.64 0.39 0.02) = 13.973% kept HA THR 39 - QD1 LEU 67 11.33 +/- 2.61 17.576% * 1.3167% (0.95 0.02 0.02) = 1.404% kept HA THR 61 - QD1 LEU 67 11.72 +/- 2.92 16.903% * 1.3643% (0.99 0.02 0.02) = 1.399% kept HA2 GLY 30 - QD1 LEU 67 11.78 +/- 4.57 17.955% * 1.2594% (0.91 0.02 0.02) = 1.371% kept Distance limit 4.31 A violated in 14 structures by 2.86 A, kept. Peak 2657 (3.09, 3.08, 67.42 ppm): 1 diagonal assignment: HA VAL 47 - HA VAL 47 (0.87) kept Peak 2661 (1.42, 0.91, 25.91 ppm): 12 chemical-shift based assignments, quality = 0.383, support = 3.12, residual support = 87.8: O HG LEU 67 - QD1 LEU 67 2.11 +/- 0.02 76.919% * 98.2516% (0.38 10.0 3.12 87.85) = 99.955% kept QB ALA 37 - QD1 LEU 67 12.37 +/- 3.11 11.444% * 0.1418% (0.55 1.0 0.02 0.02) = 0.021% HG LEU 90 - QD1 LEU 67 12.97 +/- 5.21 2.227% * 0.1418% (0.55 1.0 0.02 0.02) = 0.004% HG3 LYS+ 113 - QD1 LEU 67 11.55 +/- 3.30 1.519% * 0.1901% (0.74 1.0 0.02 0.02) = 0.004% HD3 LYS+ 113 - QD1 LEU 67 12.25 +/- 3.27 1.154% * 0.2073% (0.81 1.0 0.02 0.02) = 0.003% QG2 THR 38 - QD1 LEU 67 11.16 +/- 2.46 0.980% * 0.2172% (0.85 1.0 0.02 0.02) = 0.003% QB ALA 91 - QD1 LEU 67 12.04 +/- 3.61 0.949% * 0.2191% (0.86 1.0 0.02 0.02) = 0.003% HD3 LYS+ 44 - QD1 LEU 67 11.93 +/- 3.47 0.939% * 0.2148% (0.84 1.0 0.02 0.02) = 0.003% HG13 ILE 100 - QD1 LEU 67 13.96 +/- 4.55 1.232% * 0.0901% (0.35 1.0 0.02 0.27) = 0.001% HG3 LYS+ 55 - QD1 LEU 67 14.58 +/- 4.41 0.541% * 0.2023% (0.79 1.0 0.02 0.02) = 0.001% QB ALA 93 - QD1 LEU 67 11.97 +/- 3.50 0.647% * 0.0901% (0.35 1.0 0.02 0.02) = 0.001% HD3 LYS+ 20 - QD1 LEU 67 12.93 +/- 4.24 1.449% * 0.0338% (0.13 1.0 0.02 0.02) = 0.001% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 2662 (1.20, 0.91, 26.03 ppm): 4 chemical-shift based assignments, quality = 0.5, support = 6.38, residual support = 79.9: O HB2 LEU 67 - QD1 LEU 67 2.91 +/- 0.36 43.772% * 83.6615% (0.52 10.0 6.58 87.85) = 85.015% kept HB2 LEU 74 - QD1 LEU 67 3.17 +/- 1.04 39.612% * 16.2839% (0.38 1.0 5.27 34.82) = 14.974% kept QG2 THR 106 - QD1 LEU 67 12.48 +/- 5.41 15.654% * 0.0273% (0.17 1.0 0.02 0.02) = 0.010% HG12 ILE 100 - QD1 LEU 67 13.63 +/- 4.35 0.962% * 0.0273% (0.17 1.0 0.02 0.27) = 0.001% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 2664 (0.89, 3.08, 67.43 ppm): 9 chemical-shift based assignments, quality = 0.621, support = 4.25, residual support = 106.9: O QG1 VAL 47 - HA VAL 47 2.45 +/- 0.34 81.644% * 99.2579% (0.62 10.0 4.25 106.92) = 99.979% kept QG1 VAL 80 - HA VAL 47 12.74 +/- 5.06 5.654% * 0.1432% (0.90 1.0 0.02 0.02) = 0.010% QD1 LEU 67 - HA VAL 47 12.24 +/- 3.52 2.735% * 0.0876% (0.55 1.0 0.02 0.02) = 0.003% QG2 VAL 40 - HA VAL 47 10.01 +/- 1.46 2.016% * 0.1104% (0.69 1.0 0.02 0.02) = 0.003% QG2 ILE 100 - HA VAL 47 10.46 +/- 3.52 4.499% * 0.0446% (0.28 1.0 0.02 0.02) = 0.002% HG3 LYS+ 117 - HA VAL 47 18.71 +/- 6.20 1.496% * 0.0760% (0.48 1.0 0.02 0.02) = 0.001% QG2 VAL 87 - HA VAL 47 16.41 +/- 3.83 0.546% * 0.1104% (0.69 1.0 0.02 0.02) = 0.001% QD1 LEU 90 - HA VAL 47 15.07 +/- 4.82 1.099% * 0.0402% (0.25 1.0 0.02 0.02) = 0.001% QG2 VAL 125 - HA VAL 47 19.59 +/- 3.77 0.310% * 0.1296% (0.81 1.0 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 2665 (0.11, 3.08, 67.44 ppm): 1 chemical-shift based assignment, quality = 0.725, support = 4.5, residual support = 106.9: O T QG2 VAL 47 - HA VAL 47 2.83 +/- 0.40 100.000% *100.0000% (0.72 10.0 10.00 4.50 106.92) = 100.000% kept Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 2666 (0.11, 0.91, 26.02 ppm): 1 chemical-shift based assignment, quality = 0.857, support = 0.02, residual support = 0.02: T QG2 VAL 47 - QD1 LEU 67 9.55 +/- 2.69 100.000% *100.0000% (0.86 10.00 0.02 0.02) = 100.000% kept Distance limit 4.22 A violated in 18 structures by 5.39 A, eliminated. Peak unassigned. Peak 2667 (8.82, 0.45, 25.58 ppm): 6 chemical-shift based assignments, quality = 0.718, support = 0.0925, residual support = 0.02: HN ASN 57 - QD2 LEU 74 14.18 +/- 5.76 15.163% * 67.8350% (0.78 0.13 0.02) = 66.992% kept HN LYS+ 60 - QD2 LEU 74 12.66 +/- 4.54 15.013% * 10.7936% (0.79 0.02 0.02) = 10.554% kept HN LYS+ 32 - QD2 LEU 74 13.40 +/- 3.60 13.542% * 11.0853% (0.82 0.02 0.02) = 9.778% kept HN LYS+ 32 - QD2 LEU 43 7.53 +/- 2.04 31.206% * 3.5129% (0.26 0.02 0.02) = 7.140% kept HN LYS+ 60 - QD2 LEU 43 11.13 +/- 2.64 13.829% * 3.4204% (0.25 0.02 0.02) = 3.081% kept HN ASN 57 - QD2 LEU 43 11.97 +/- 2.59 11.248% * 3.3527% (0.25 0.02 0.02) = 2.456% kept Distance limit 4.71 A violated in 10 structures by 1.40 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. Peak 2668 (8.47, 0.45, 25.58 ppm): 12 chemical-shift based assignments, quality = 0.516, support = 6.31, residual support = 123.4: HN LEU 74 - QD2 LEU 74 3.16 +/- 0.82 62.029% * 87.0224% (0.52 6.41 125.80) = 98.099% kept HN LYS+ 113 - QD2 LEU 74 9.60 +/- 3.15 8.954% * 11.0877% (0.55 0.77 0.02) = 1.804% kept HN GLU- 107 - QD2 LEU 74 14.74 +/- 4.53 3.620% * 0.4464% (0.85 0.02 0.02) = 0.029% HN GLY 92 - QD2 LEU 74 13.74 +/- 4.18 2.578% * 0.4232% (0.81 0.02 0.02) = 0.020% HN GLU- 18 - QD2 LEU 74 12.42 +/- 3.73 2.671% * 0.2354% (0.45 0.02 0.02) = 0.011% HN GLU- 18 - QD2 LEU 43 8.45 +/- 2.58 7.484% * 0.0818% (0.16 0.02 0.02) = 0.011% HN LEU 74 - QD2 LEU 43 11.76 +/- 2.61 5.225% * 0.0944% (0.18 0.02 0.02) = 0.009% HN GLY 92 - QD2 LEU 43 11.44 +/- 2.59 2.629% * 0.1472% (0.28 0.02 0.02) = 0.007% HN LYS+ 113 - QD2 LEU 43 12.91 +/- 3.44 2.072% * 0.1006% (0.19 0.02 0.02) = 0.004% HN GLU- 107 - QD2 LEU 43 17.19 +/- 4.13 0.775% * 0.1552% (0.30 0.02 0.02) = 0.002% HN GLU- 10 - QD2 LEU 74 16.77 +/- 4.27 0.763% * 0.1526% (0.29 0.02 0.02) = 0.002% HN GLU- 10 - QD2 LEU 43 14.90 +/- 4.25 1.201% * 0.0531% (0.10 0.02 0.02) = 0.001% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 2669 (7.99, 1.62, 25.69 ppm): 4 chemical-shift based assignments, quality = 0.814, support = 5.5, residual support = 166.8: HN LEU 43 - HG LEU 43 3.25 +/- 0.88 96.113% * 99.2702% (0.81 5.50 166.82) = 99.992% kept HN SER 27 - HG LEU 43 14.57 +/- 2.31 2.506% * 0.1776% (0.40 0.02 0.02) = 0.005% HN LYS+ 111 - HG LEU 43 18.08 +/- 2.63 1.040% * 0.1776% (0.40 0.02 0.02) = 0.002% HN MET 126 - HG LEU 43 24.72 +/- 3.36 0.342% * 0.3747% (0.85 0.02 0.02) = 0.001% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 2670 (7.98, 0.48, 25.65 ppm): 8 chemical-shift based assignments, quality = 0.36, support = 6.02, residual support = 166.8: HN LEU 43 - QD2 LEU 43 3.14 +/- 0.81 73.875% * 98.9778% (0.36 6.02 166.82) = 99.958% kept HN LEU 43 - QD2 LEU 74 11.71 +/- 2.25 2.811% * 0.3755% (0.41 0.02 0.02) = 0.014% HN LYS+ 111 - QD2 LEU 74 10.94 +/- 4.29 11.366% * 0.0659% (0.07 0.02 0.02) = 0.010% HN MET 126 - QD2 LEU 74 12.06 +/- 2.83 3.265% * 0.2131% (0.23 0.02 0.02) = 0.010% HN SER 27 - QD2 LEU 74 15.23 +/- 5.39 4.782% * 0.0659% (0.07 0.02 0.02) = 0.004% HN SER 27 - QD2 LEU 43 12.55 +/- 1.85 2.209% * 0.0577% (0.06 0.02 0.02) = 0.002% HN MET 126 - QD2 LEU 43 20.35 +/- 3.39 0.530% * 0.1865% (0.20 0.02 0.02) = 0.001% HN LYS+ 111 - QD2 LEU 43 14.91 +/- 2.56 1.161% * 0.0577% (0.06 0.02 0.02) = 0.001% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 2671 (4.99, 0.45, 25.51 ppm): 8 chemical-shift based assignments, quality = 0.851, support = 5.05, residual support = 35.5: HA SER 69 - QD2 LEU 74 3.14 +/- 0.74 43.956% * 55.0253% (0.84 5.70 52.80) = 62.843% kept HA ILE 68 - QD2 LEU 74 3.46 +/- 1.04 35.944% * 39.5574% (0.87 3.98 6.32) = 36.942% kept HA PRO 31 - QD2 LEU 74 13.53 +/- 3.97 1.331% * 3.6723% (0.91 0.35 0.02) = 0.127% kept HA MET 97 - QD2 LEU 74 13.18 +/- 3.82 1.428% * 1.4750% (0.35 0.36 0.02) = 0.055% HA PRO 31 - QD2 LEU 43 8.08 +/- 2.30 10.727% * 0.0825% (0.36 0.02 0.02) = 0.023% HA ILE 68 - QD2 LEU 43 12.15 +/- 3.34 2.211% * 0.0789% (0.34 0.02 0.02) = 0.005% HA SER 69 - QD2 LEU 43 13.56 +/- 3.46 1.785% * 0.0766% (0.33 0.02 0.02) = 0.004% HA MET 97 - QD2 LEU 43 9.32 +/- 2.27 2.619% * 0.0321% (0.14 0.02 0.02) = 0.002% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 2672 (3.72, 0.47, 25.58 ppm): 10 chemical-shift based assignments, quality = 0.466, support = 4.18, residual support = 65.4: T HB3 SER 69 - QD2 LEU 74 3.09 +/- 0.93 42.432% * 85.8256% (0.49 10.00 4.08 52.80) = 88.871% kept HA LEU 43 - QD2 LEU 43 3.52 +/- 0.63 34.039% * 13.3465% (0.30 1.00 5.04 166.82) = 11.087% kept T HB3 SER 69 - QD2 LEU 43 13.24 +/- 3.31 1.754% * 0.5298% (0.30 10.00 0.02 0.02) = 0.023% HA LYS+ 81 - QD2 LEU 43 12.09 +/- 4.65 10.724% * 0.0298% (0.17 1.00 0.02 0.02) = 0.008% HA LEU 43 - QD2 LEU 74 11.86 +/- 2.52 1.784% * 0.0858% (0.49 1.00 0.02 0.02) = 0.004% HD3 PRO 104 - QD2 LEU 74 15.48 +/- 4.30 2.516% * 0.0437% (0.25 1.00 0.02 0.02) = 0.003% HA LYS+ 81 - QD2 LEU 74 10.81 +/- 2.24 1.987% * 0.0483% (0.27 1.00 0.02 0.02) = 0.002% HB2 TRP 51 - QD2 LEU 74 13.81 +/- 4.50 1.970% * 0.0393% (0.22 1.00 0.02 0.02) = 0.002% HB2 TRP 51 - QD2 LEU 43 10.28 +/- 2.14 2.423% * 0.0243% (0.14 1.00 0.02 0.02) = 0.001% HD3 PRO 104 - QD2 LEU 43 16.13 +/- 2.73 0.372% * 0.0270% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 2673 (3.45, 0.48, 25.58 ppm): 12 chemical-shift based assignments, quality = 0.557, support = 4.13, residual support = 25.2: HA VAL 40 - QD2 LEU 43 2.98 +/- 1.13 37.096% * 78.8986% (0.56 4.39 26.88) = 93.678% kept HA VAL 80 - QD2 LEU 43 10.15 +/- 3.98 14.155% * 6.9240% (0.56 0.39 0.76) = 3.137% kept HA1 GLY 71 - QD2 LEU 43 15.45 +/- 5.33 12.590% * 3.5622% (0.36 0.31 0.02) = 1.435% kept HD3 PRO 31 - QD2 LEU 43 8.88 +/- 2.25 7.142% * 4.3341% (0.45 0.30 0.02) = 0.991% kept HD3 PRO 31 - QD2 LEU 74 13.22 +/- 4.63 4.145% * 3.6522% (0.47 0.25 0.02) = 0.485% kept HA VAL 80 - QD2 LEU 74 8.03 +/- 2.20 9.613% * 0.3678% (0.58 0.02 0.02) = 0.113% kept HA VAL 62 - QD2 LEU 43 10.26 +/- 2.61 2.192% * 1.0665% (0.43 0.08 0.02) = 0.075% HA ILE 48 - QD2 LEU 43 8.00 +/- 1.68 5.757% * 0.1481% (0.23 0.02 0.02) = 0.027% HA1 GLY 71 - QD2 LEU 74 7.74 +/- 1.03 3.522% * 0.2401% (0.38 0.02 0.02) = 0.027% HA VAL 62 - QD2 LEU 74 12.85 +/- 2.64 1.431% * 0.2836% (0.44 0.02 0.02) = 0.013% HA VAL 40 - QD2 LEU 74 11.85 +/- 2.69 1.034% * 0.3703% (0.58 0.02 0.02) = 0.012% HA ILE 48 - QD2 LEU 74 13.28 +/- 3.07 1.323% * 0.1526% (0.24 0.02 0.02) = 0.006% Distance limit 3.91 A violated in 0 structures by 0.02 A, kept. Peak 2674 (2.11, 0.48, 25.60 ppm): 32 chemical-shift based assignments, quality = 0.486, support = 4.73, residual support = 159.1: O T HB3 LEU 43 - QD2 LEU 43 2.57 +/- 0.39 44.726% * 76.0887% (0.49 10.0 10.00 4.79 166.82) = 95.280% kept HB3 GLU- 75 - QD2 LEU 74 5.40 +/- 1.13 8.919% * 14.5609% (0.45 1.0 1.00 4.15 3.93) = 3.636% kept HG2 PRO 112 - QD2 LEU 74 7.70 +/- 3.60 5.546% * 5.2784% (0.41 1.0 1.00 1.66 2.34) = 0.820% kept HG2 GLU- 45 - QD2 LEU 43 7.11 +/- 1.32 3.885% * 1.2105% (0.30 1.0 1.00 0.51 0.02) = 0.132% kept HA1 GLY 58 - QD2 LEU 74 13.01 +/- 4.78 2.111% * 0.9378% (0.10 1.0 1.00 1.17 0.02) = 0.055% T HB3 LEU 43 - QD2 LEU 74 11.41 +/- 2.47 1.753% * 0.7232% (0.46 1.0 10.00 0.02 0.02) = 0.035% HB3 PRO 35 - QD2 LEU 43 9.20 +/- 1.83 2.048% * 0.1134% (0.18 1.0 1.00 0.08 0.02) = 0.007% HB VAL 105 - QD2 LEU 74 15.27 +/- 5.21 2.468% * 0.0591% (0.38 1.0 1.00 0.02 0.02) = 0.004% HB VAL 65 - QD2 LEU 43 11.42 +/- 3.06 2.393% * 0.0502% (0.32 1.0 1.00 0.02 0.02) = 0.003% HA1 GLY 58 - QD2 LEU 43 10.47 +/- 2.18 1.221% * 0.0714% (0.11 1.0 1.00 0.08 0.02) = 0.002% HB3 PRO 35 - QD2 LEU 74 15.26 +/- 3.59 3.211% * 0.0263% (0.17 1.0 1.00 0.02 0.02) = 0.002% HB VAL 87 - QD2 LEU 43 13.39 +/- 4.13 0.962% * 0.0761% (0.49 1.0 1.00 0.02 0.02) = 0.002% HB VAL 65 - QD2 LEU 74 8.96 +/- 1.19 1.527% * 0.0477% (0.31 1.0 1.00 0.02 0.02) = 0.002% HB2 MET 118 - QD2 LEU 43 14.46 +/- 4.34 2.053% * 0.0348% (0.22 1.0 1.00 0.02 0.02) = 0.002% HG2 PRO 112 - QD2 LEU 43 11.94 +/- 2.93 1.050% * 0.0670% (0.43 1.0 1.00 0.02 0.02) = 0.002% HB3 GLU- 75 - QD2 LEU 43 10.87 +/- 2.39 0.929% * 0.0739% (0.47 1.0 1.00 0.02 0.02) = 0.002% HB VAL 125 - QD2 LEU 74 11.09 +/- 2.85 2.711% * 0.0228% (0.15 1.0 1.00 0.02 0.02) = 0.002% HG3 GLU- 64 - QD2 LEU 43 10.99 +/- 2.22 0.853% * 0.0675% (0.43 1.0 1.00 0.02 0.02) = 0.002% HB2 MET 118 - QD2 LEU 74 10.03 +/- 2.37 1.491% * 0.0331% (0.21 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 110 - QD2 LEU 74 12.24 +/- 4.54 2.229% * 0.0184% (0.12 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 64 - QD2 LEU 74 11.63 +/- 1.42 0.615% * 0.0641% (0.41 1.0 1.00 0.02 0.02) = 0.001% HG2 GLU- 64 - QD2 LEU 43 11.32 +/- 2.55 0.879% * 0.0388% (0.25 1.0 1.00 0.02 0.02) = 0.001% HG2 GLU- 45 - QD2 LEU 74 12.86 +/- 2.28 0.736% * 0.0447% (0.29 1.0 1.00 0.02 0.02) = 0.001% HB2 ASP- 28 - QD2 LEU 43 10.28 +/- 1.96 1.190% * 0.0240% (0.15 1.0 1.00 0.02 0.02) = 0.001% HG2 GLU- 64 - QD2 LEU 74 11.41 +/- 1.63 0.743% * 0.0368% (0.24 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 110 - QD2 LEU 74 13.44 +/- 4.51 1.627% * 0.0146% (0.09 1.0 1.00 0.02 0.02) = 0.001% HB VAL 87 - QD2 LEU 74 15.02 +/- 2.57 0.313% * 0.0723% (0.46 1.0 1.00 0.02 0.02) = 0.001% HB2 ASP- 28 - QD2 LEU 74 14.33 +/- 4.16 0.685% * 0.0228% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB VAL 105 - QD2 LEU 43 17.81 +/- 3.24 0.210% * 0.0622% (0.40 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 110 - QD2 LEU 43 15.69 +/- 2.80 0.403% * 0.0194% (0.12 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 110 - QD2 LEU 43 16.66 +/- 3.28 0.362% * 0.0154% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB VAL 125 - QD2 LEU 43 19.39 +/- 3.40 0.151% * 0.0240% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 2675 (1.63, 0.91, 25.78 ppm): 9 chemical-shift based assignments, quality = 0.427, support = 4.24, residual support = 35.6: T HB ILE 68 - QD1 LEU 67 4.86 +/- 1.11 30.835% * 92.9821% (0.43 10.00 4.36 36.82) = 96.739% kept HB VAL 122 - QD1 LEU 67 6.37 +/- 2.14 22.172% * 3.1519% (0.43 1.00 0.68 0.02) = 2.358% kept HG12 ILE 101 - QD1 LEU 67 11.56 +/- 4.96 12.664% * 0.8763% (0.44 1.00 0.18 0.02) = 0.374% kept HB3 ARG+ 22 - QD1 LEU 67 13.67 +/- 4.33 4.399% * 1.8440% (0.23 1.00 0.75 0.02) = 0.274% kept T HG LEU 43 - QD1 LEU 67 11.21 +/- 2.15 6.520% * 0.9298% (0.43 10.00 0.02 0.02) = 0.205% kept HG LEU 23 - QD1 LEU 67 12.84 +/- 4.69 8.159% * 0.0987% (0.45 1.00 0.02 0.02) = 0.027% HG3 LYS+ 78 - QD1 LEU 67 9.40 +/- 2.07 7.072% * 0.0692% (0.32 1.00 0.02 0.02) = 0.017% HG2 LYS+ 110 - QD1 LEU 67 12.62 +/- 4.76 3.895% * 0.0344% (0.16 1.00 0.02 0.02) = 0.005% HD3 LYS+ 32 - QD1 LEU 67 13.11 +/- 4.14 4.283% * 0.0136% (0.06 1.00 0.02 0.02) = 0.002% Distance limit 3.89 A violated in 1 structures by 0.27 A, kept. Peak 2676 (1.64, 0.48, 25.61 ppm): 22 chemical-shift based assignments, quality = 0.281, support = 4.44, residual support = 162.7: O T HG LEU 43 - QD2 LEU 43 2.11 +/- 0.02 58.225% * 77.4738% (0.28 10.0 10.00 4.48 166.82) = 97.465% kept HB ILE 68 - QD2 LEU 74 5.06 +/- 0.91 6.081% * 13.7974% (0.32 1.0 1.00 3.15 6.32) = 1.813% kept HB3 LYS+ 66 - QD2 LEU 74 5.95 +/- 1.19 4.584% * 6.7062% (0.16 1.0 1.00 3.01 1.14) = 0.664% kept HB ILE 68 - QD2 LEU 43 12.49 +/- 4.11 7.979% * 0.0775% (0.28 1.0 1.00 0.02 0.02) = 0.013% HB VAL 122 - QD2 LEU 74 5.86 +/- 1.82 6.564% * 0.0876% (0.32 1.0 1.00 0.02 13.32) = 0.012% T HG LEU 43 - QD2 LEU 74 11.69 +/- 2.37 0.636% * 0.8755% (0.32 1.0 10.00 0.02 0.02) = 0.012% HG LEU 23 - QD2 LEU 74 13.67 +/- 4.63 1.245% * 0.1048% (0.38 1.0 1.00 0.02 0.02) = 0.003% HB3 ARG+ 22 - QD2 LEU 43 9.49 +/- 2.03 1.174% * 0.1067% (0.39 1.0 1.00 0.02 0.02) = 0.003% HG3 LYS+ 78 - QD2 LEU 74 9.31 +/- 2.22 2.038% * 0.0492% (0.18 1.0 1.00 0.02 0.02) = 0.002% HG12 ILE 101 - QD2 LEU 74 12.75 +/- 4.70 1.054% * 0.0934% (0.34 1.0 1.00 0.02 0.02) = 0.002% HB3 MET 97 - QD2 LEU 43 7.97 +/- 2.13 2.874% * 0.0253% (0.09 1.0 1.00 0.02 0.02) = 0.002% HG LEU 23 - QD2 LEU 43 10.05 +/- 2.14 0.761% * 0.0928% (0.34 1.0 1.00 0.02 0.02) = 0.002% HB3 ARG+ 22 - QD2 LEU 74 14.26 +/- 4.10 0.465% * 0.1206% (0.44 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 78 - QD2 LEU 43 12.87 +/- 3.84 1.243% * 0.0436% (0.16 1.0 1.00 0.02 0.02) = 0.001% HG12 ILE 101 - QD2 LEU 43 11.32 +/- 2.27 0.584% * 0.0826% (0.30 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 66 - QD2 LEU 43 9.99 +/- 2.38 1.189% * 0.0394% (0.14 1.0 1.00 0.02 0.02) = 0.001% HB ILE 100 - QD2 LEU 74 14.02 +/- 4.44 1.135% * 0.0401% (0.15 1.0 1.00 0.02 0.02) = 0.001% HB VAL 122 - QD2 LEU 43 13.05 +/- 2.98 0.500% * 0.0775% (0.28 1.0 1.00 0.02 0.02) = 0.001% HB3 MET 97 - QD2 LEU 74 12.52 +/- 3.59 0.712% * 0.0286% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB ILE 100 - QD2 LEU 43 11.89 +/- 2.32 0.463% * 0.0355% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 126 - QD2 LEU 74 13.13 +/- 2.76 0.408% * 0.0223% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 126 - QD2 LEU 43 21.23 +/- 3.64 0.084% * 0.0197% (0.07 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 2677 (1.46, 0.47, 25.55 ppm): 22 chemical-shift based assignments, quality = 0.532, support = 3.88, residual support = 33.8: T HB3 LEU 67 - QD2 LEU 74 3.13 +/- 0.94 25.346% * 86.4303% (0.54 10.00 3.96 34.82) = 96.210% kept HB3 LYS+ 44 - QD2 LEU 43 5.09 +/- 1.39 11.344% * 2.8794% (0.14 1.00 2.61 20.44) = 1.435% kept QG2 THR 38 - QD2 LEU 43 4.39 +/- 1.86 19.710% * 1.1386% (0.10 1.00 1.49 1.65) = 0.986% kept QB ALA 70 - QD2 LEU 74 5.72 +/- 0.56 4.407% * 2.8937% (0.15 1.00 2.46 0.43) = 0.560% kept HG3 LYS+ 60 - QD2 LEU 74 12.59 +/- 4.80 3.394% * 3.5078% (0.75 1.00 0.59 0.02) = 0.523% kept HG2 PRO 59 - QD2 LEU 74 12.56 +/- 5.80 2.278% * 1.6736% (0.75 1.00 0.28 0.02) = 0.167% kept HG2 PRO 59 - QD2 LEU 43 11.57 +/- 3.39 7.352% * 0.0988% (0.62 1.00 0.02 0.02) = 0.032% T HB3 LEU 67 - QD2 LEU 43 11.05 +/- 2.65 0.844% * 0.7192% (0.45 10.00 0.02 0.02) = 0.027% HG13 ILE 48 - QD2 LEU 43 7.13 +/- 2.19 5.469% * 0.0956% (0.60 1.00 0.02 0.02) = 0.023% HG LEU 90 - QD2 LEU 43 11.66 +/- 3.65 5.908% * 0.0521% (0.33 1.00 0.02 0.02) = 0.014% HG3 LYS+ 113 - QD2 LEU 74 11.35 +/- 3.59 4.639% * 0.0367% (0.23 1.00 0.02 0.02) = 0.007% HG3 LYS+ 60 - QD2 LEU 43 11.50 +/- 3.16 1.131% * 0.0988% (0.62 1.00 0.02 0.02) = 0.005% HG LEU 90 - QD2 LEU 74 12.74 +/- 5.41 1.432% * 0.0626% (0.39 1.00 0.02 0.02) = 0.004% HG13 ILE 48 - QD2 LEU 74 12.44 +/- 2.68 0.408% * 0.1149% (0.72 1.00 0.02 0.02) = 0.002% HD3 LYS+ 113 - QD2 LEU 74 11.94 +/- 3.53 1.509% * 0.0265% (0.17 1.00 0.02 0.02) = 0.002% QB ALA 70 - QD2 LEU 43 13.62 +/- 3.60 1.537% * 0.0196% (0.12 1.00 0.02 0.02) = 0.001% HB3 LYS+ 44 - QD2 LEU 74 12.04 +/- 3.30 0.979% * 0.0265% (0.17 1.00 0.02 0.02) = 0.001% QG2 THR 38 - QD2 LEU 74 11.32 +/- 2.30 0.810% * 0.0184% (0.12 1.00 0.02 0.02) = 0.001% HG3 LYS+ 55 - QD2 LEU 74 15.28 +/- 4.72 0.431% * 0.0297% (0.19 1.00 0.02 0.02) = 0.001% HG3 LYS+ 55 - QD2 LEU 43 12.77 +/- 2.77 0.472% * 0.0247% (0.16 1.00 0.02 0.02) = 0.001% HG3 LYS+ 113 - QD2 LEU 43 14.72 +/- 3.87 0.320% * 0.0306% (0.19 1.00 0.02 0.02) = 0.000% HD3 LYS+ 113 - QD2 LEU 43 14.89 +/- 4.07 0.281% * 0.0221% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 2679 (1.19, 0.47, 25.61 ppm): 10 chemical-shift based assignments, quality = 0.483, support = 5.19, residual support = 125.1: O T HB2 LEU 74 - QD2 LEU 74 2.59 +/- 0.39 36.513% * 62.0945% (0.61 10.0 10.00 5.59 125.80) = 70.127% kept O T HB2 LEU 43 - QD2 LEU 43 2.63 +/- 0.41 35.144% * 18.4859% (0.18 10.0 10.00 5.17 166.82) = 20.095% kept T HB2 LEU 67 - QD2 LEU 74 3.59 +/- 0.52 17.014% * 18.5370% (0.18 1.0 10.00 2.32 34.82) = 9.755% kept T HB2 LEU 74 - QD2 LEU 43 11.03 +/- 2.25 0.702% * 0.3756% (0.37 1.0 10.00 0.02 0.02) = 0.008% T HB2 LEU 43 - QD2 LEU 74 11.49 +/- 2.30 0.700% * 0.3056% (0.30 1.0 10.00 0.02 0.02) = 0.007% QG2 THR 106 - QD2 LEU 74 13.21 +/- 4.88 2.511% * 0.0391% (0.38 1.0 1.00 0.02 0.02) = 0.003% T HB2 LEU 67 - QD2 LEU 43 10.85 +/- 2.65 0.840% * 0.1121% (0.11 1.0 10.00 0.02 0.02) = 0.003% HG3 PRO 59 - QD2 LEU 43 11.36 +/- 3.16 4.077% * 0.0100% (0.10 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 59 - QD2 LEU 74 12.42 +/- 5.40 1.583% * 0.0166% (0.16 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 106 - QD2 LEU 43 14.85 +/- 3.73 0.916% * 0.0237% (0.23 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 2682 (0.91, 1.62, 25.80 ppm): 14 chemical-shift based assignments, quality = 0.461, support = 3.0, residual support = 19.1: QG2 VAL 40 - HG LEU 43 4.85 +/- 1.22 27.724% * 50.5922% (0.44 3.77 26.88) = 70.321% kept QG2 VAL 80 - HG LEU 43 10.22 +/- 4.91 9.575% * 30.3163% (0.65 1.53 0.76) = 14.553% kept QG1 VAL 47 - HG LEU 43 5.64 +/- 1.96 22.417% * 8.0293% (0.50 0.53 0.88) = 9.024% kept QG1 VAL 80 - HG LEU 43 10.55 +/- 4.68 13.480% * 8.5857% (0.20 1.39 0.76) = 5.802% kept QD1 LEU 17 - HG LEU 43 8.33 +/- 2.02 8.666% * 0.1821% (0.30 0.02 0.02) = 0.079% QD1 LEU 67 - HG LEU 43 11.21 +/- 2.15 3.054% * 0.3386% (0.55 0.02 0.02) = 0.052% QG2 VAL 87 - HG LEU 43 12.71 +/- 3.92 3.425% * 0.2687% (0.44 0.02 0.02) = 0.046% HG12 ILE 68 - HG LEU 43 15.24 +/- 4.14 2.790% * 0.3217% (0.53 0.02 0.02) = 0.045% HG3 LYS+ 117 - HG LEU 43 17.66 +/- 5.82 1.409% * 0.3701% (0.61 0.02 0.02) = 0.026% HB2 ARG+ 84 - HG LEU 43 12.49 +/- 4.30 2.087% * 0.2157% (0.35 0.02 0.02) = 0.023% QG2 VAL 62 - HG LEU 43 9.31 +/- 2.38 3.967% * 0.0600% (0.10 0.02 0.02) = 0.012% HG3 LYS+ 110 - HG LEU 43 19.63 +/- 2.93 0.353% * 0.3548% (0.58 0.02 0.02) = 0.006% QG2 VAL 105 - HG LEU 43 17.65 +/- 3.43 0.609% * 0.1986% (0.33 0.02 0.02) = 0.006% QG1 VAL 105 - HG LEU 43 18.44 +/- 3.09 0.446% * 0.1663% (0.27 0.02 0.02) = 0.004% Distance limit 4.12 A violated in 0 structures by 0.01 A, kept. Peak 2683 (0.89, 0.48, 25.57 ppm): 18 chemical-shift based assignments, quality = 0.434, support = 5.46, residual support = 30.8: QD1 LEU 67 - QD2 LEU 74 2.13 +/- 0.97 37.436% * 46.0365% (0.41 6.37 34.82) = 72.100% kept QG2 VAL 40 - QD2 LEU 43 3.87 +/- 1.19 14.597% * 34.1580% (0.49 3.91 26.88) = 20.859% kept QG1 VAL 80 - QD2 LEU 43 8.94 +/- 3.77 10.107% * 8.2543% (0.59 0.79 0.76) = 3.490% kept QG1 VAL 47 - QD2 LEU 43 4.75 +/- 1.51 8.693% * 6.8095% (0.45 0.85 0.88) = 2.476% kept QG1 VAL 80 - QD2 LEU 74 7.88 +/- 2.69 7.369% * 3.1083% (0.59 0.30 0.02) = 0.958% kept QD1 LEU 67 - QD2 LEU 43 9.33 +/- 2.11 4.136% * 0.1435% (0.40 0.02 0.02) = 0.025% QG2 VAL 40 - QD2 LEU 74 10.46 +/- 2.82 3.240% * 0.1759% (0.50 0.02 0.02) = 0.024% QG2 VAL 125 - QD2 LEU 74 8.70 +/- 2.47 2.076% * 0.1759% (0.50 0.02 0.02) = 0.015% QG1 VAL 47 - QD2 LEU 74 10.80 +/- 3.01 1.838% * 0.1609% (0.45 0.02 0.02) = 0.012% HG3 LYS+ 117 - QD2 LEU 74 11.84 +/- 3.66 2.313% * 0.1277% (0.36 0.02 0.02) = 0.012% QG2 VAL 87 - QD2 LEU 43 10.80 +/- 3.23 0.905% * 0.1745% (0.49 0.02 0.02) = 0.007% QD1 LEU 90 - QD2 LEU 43 9.73 +/- 3.44 2.190% * 0.0465% (0.13 0.02 0.02) = 0.004% HG3 LYS+ 117 - QD2 LEU 43 14.55 +/- 4.84 0.766% * 0.1267% (0.36 0.02 0.02) = 0.004% QG2 ILE 100 - QD2 LEU 74 11.97 +/- 4.14 1.428% * 0.0525% (0.15 0.02 0.02) = 0.003% QD1 LEU 90 - QD2 LEU 74 10.64 +/- 4.86 1.580% * 0.0469% (0.13 0.02 0.02) = 0.003% QG2 VAL 87 - QD2 LEU 74 12.16 +/- 2.23 0.364% * 0.1759% (0.50 0.02 0.02) = 0.003% QG2 VAL 125 - QD2 LEU 43 15.61 +/- 2.82 0.345% * 0.1745% (0.49 0.02 0.02) = 0.003% QG2 ILE 100 - QD2 LEU 43 10.51 +/- 1.77 0.616% * 0.0521% (0.15 0.02 0.02) = 0.001% Distance limit 3.35 A violated in 0 structures by 0.01 A, kept. Peak 2687 (0.48, 1.62, 25.63 ppm): 2 chemical-shift based assignments, quality = 0.942, support = 4.48, residual support = 166.8: O T QD2 LEU 43 - HG LEU 43 2.11 +/- 0.02 98.788% * 99.6478% (0.94 10.0 10.00 4.48 166.82) = 99.996% kept T QD2 LEU 74 - HG LEU 43 11.69 +/- 2.37 1.212% * 0.3522% (0.33 1.0 10.00 0.02 0.02) = 0.004% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 2688 (0.47, 0.46, 25.58 ppm): 2 diagonal assignments: QD2 LEU 74 - QD2 LEU 74 (0.77) kept QD2 LEU 43 - QD2 LEU 43 (0.34) kept Peak 2691 (-0.06, 0.47, 25.59 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2692 (-0.11, 1.62, 25.65 ppm): 1 chemical-shift based assignment, quality = 0.975, support = 5.34, residual support = 166.8: O T QD1 LEU 43 - HG LEU 43 2.10 +/- 0.02 100.000% *100.0000% (0.98 10.0 10.00 5.34 166.82) = 100.000% kept Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 2693 (8.60, 0.89, 25.32 ppm): 12 chemical-shift based assignments, quality = 0.471, support = 0.925, residual support = 0.626: HN THR 39 - HG3 LYS+ 117 17.45 +/- 7.96 8.969% * 89.3610% (0.52 1.02 0.71) = 86.841% kept HN LYS+ 20 - QD1 LEU 17 6.12 +/- 1.90 23.520% * 3.9658% (0.06 0.42 0.10) = 10.107% kept HN VAL 80 - HG3 LYS+ 117 17.20 +/- 5.61 8.007% * 1.6574% (0.49 0.02 0.02) = 1.438% kept HN THR 39 - QD1 LEU 90 10.41 +/- 4.82 14.647% * 0.2220% (0.07 0.02 0.02) = 0.352% kept HN LYS+ 20 - HG3 LYS+ 117 18.35 +/- 6.90 0.993% * 2.5113% (0.75 0.02 0.02) = 0.270% kept HN VAL 73 - QD1 LEU 90 13.89 +/- 7.81 13.680% * 0.1573% (0.05 0.02 0.02) = 0.233% kept HN LYS+ 20 - QD1 LEU 90 11.22 +/- 2.75 6.144% * 0.3167% (0.09 0.02 0.02) = 0.211% kept HN VAL 73 - HG3 LYS+ 117 14.71 +/- 3.16 1.484% * 1.2471% (0.37 0.02 0.02) = 0.200% kept HN VAL 80 - QD1 LEU 90 12.32 +/- 4.75 5.603% * 0.2090% (0.06 0.02 0.02) = 0.127% kept HN THR 39 - QD1 LEU 17 8.69 +/- 2.31 7.078% * 0.1330% (0.04 0.02 0.02) = 0.102% kept HN VAL 80 - QD1 LEU 17 11.51 +/- 4.35 5.122% * 0.1253% (0.04 0.02 0.02) = 0.070% HN VAL 73 - QD1 LEU 17 13.98 +/- 5.97 4.753% * 0.0942% (0.03 0.02 0.17) = 0.049% Distance limit 4.07 A violated in 0 structures by 0.30 A, kept. Peak 2694 (7.84, 1.40, 25.25 ppm): 3 chemical-shift based assignments, quality = 0.0731, support = 1.84, residual support = 4.23: HN LYS+ 63 - HG3 LYS+ 113 14.14 +/- 9.47 46.633% * 99.1172% (0.07 1.84 4.25) = 99.507% kept HD22 ASN 89 - HG3 LYS+ 113 23.26 +/- 7.59 31.349% * 0.3699% (0.03 0.02 0.02) = 0.250% kept HN THR 38 - HG3 LYS+ 113 21.26 +/- 4.43 22.018% * 0.5129% (0.03 0.02 0.02) = 0.243% kept Distance limit 4.65 A violated in 11 structures by 5.45 A, kept. Peak 2695 (4.04, 0.90, 25.23 ppm): 18 chemical-shift based assignments, quality = 0.384, support = 0.83, residual support = 0.815: T HB THR 38 - HG3 LYS+ 117 18.32 +/- 7.86 6.691% * 94.2349% (0.40 10.00 0.88 0.87) = 93.483% kept T HA VAL 13 - QD1 LEU 90 12.07 +/- 5.30 10.819% * 2.2302% (0.06 10.00 0.14 0.02) = 3.577% kept HB3 SER 85 - QD1 LEU 90 8.34 +/- 3.37 12.647% * 0.4325% (0.14 1.00 0.11 0.02) = 0.811% kept HB3 SER 85 - QD1 LEU 17 10.08 +/- 3.87 11.466% * 0.3960% (0.10 1.00 0.15 0.69) = 0.673% kept T HB THR 38 - QD1 LEU 17 8.55 +/- 2.52 10.088% * 0.2488% (0.05 10.00 0.02 0.02) = 0.372% kept T HB3 SER 49 - HG3 LYS+ 117 20.32 +/- 7.01 1.780% * 1.2669% (0.24 10.00 0.02 0.02) = 0.334% kept HB3 SER 85 - HG3 LYS+ 117 17.48 +/- 6.60 4.303% * 0.4412% (0.83 1.00 0.02 0.02) = 0.282% kept HA VAL 13 - HG3 LYS+ 117 19.93 +/-10.99 8.979% * 0.1794% (0.34 1.00 0.02 0.02) = 0.239% kept HB THR 38 - QD1 LEU 90 10.46 +/- 5.20 11.819% * 0.0368% (0.07 1.00 0.02 0.02) = 0.065% T HB3 SER 49 - QD1 LEU 17 14.36 +/- 3.34 2.349% * 0.1471% (0.03 10.00 0.02 0.02) = 0.051% HA VAL 125 - HG3 LYS+ 117 17.64 +/- 3.32 2.290% * 0.1475% (0.28 1.00 0.02 0.02) = 0.050% HA VAL 13 - QD1 LEU 17 9.69 +/- 1.54 6.176% * 0.0208% (0.04 1.00 0.02 0.02) = 0.019% HB2 SER 49 - HG3 LYS+ 117 20.44 +/- 6.81 0.953% * 0.1192% (0.22 1.00 0.02 0.02) = 0.017% HB3 SER 49 - QD1 LEU 90 17.83 +/- 4.64 1.855% * 0.0218% (0.04 1.00 0.02 0.02) = 0.006% HB2 SER 49 - QD1 LEU 17 14.12 +/- 3.48 2.700% * 0.0138% (0.03 1.00 0.02 0.02) = 0.006% HB2 SER 49 - QD1 LEU 90 17.61 +/- 4.71 1.754% * 0.0205% (0.04 1.00 0.02 0.02) = 0.005% HA VAL 125 - QD1 LEU 17 19.71 +/- 5.54 2.094% * 0.0171% (0.03 1.00 0.02 0.02) = 0.005% HA VAL 125 - QD1 LEU 90 19.36 +/- 5.93 1.234% * 0.0254% (0.05 1.00 0.02 0.02) = 0.005% Distance limit 4.15 A violated in 6 structures by 1.08 A, kept. Peak 2696 (3.50, 1.95, 25.37 ppm): 2 chemical-shift based assignments, quality = 0.862, support = 4.7, residual support = 18.0: HA1 GLY 30 - HG3 PRO 31 4.72 +/- 0.32 93.550% * 99.9243% (0.86 4.70 17.97) = 99.995% kept HA LYS+ 44 - HG3 PRO 31 13.70 +/- 2.66 6.450% * 0.0757% (0.15 0.02 0.02) = 0.005% Distance limit 4.16 A violated in 0 structures by 0.55 A, kept. Peak 2697 (3.49, 1.77, 25.40 ppm): 4 chemical-shift based assignments, quality = 0.698, support = 5.89, residual support = 18.0: HA1 GLY 30 - HG2 PRO 31 4.57 +/- 0.22 90.630% * 99.5045% (0.70 5.89 17.97) = 99.979% kept HA1 GLY 30 - HG3 LYS+ 63 16.28 +/- 3.75 4.256% * 0.3575% (0.74 0.02 0.02) = 0.017% HA1 GLY 71 - HG2 PRO 31 22.82 +/- 6.92 2.981% * 0.0670% (0.14 0.02 0.02) = 0.002% HA1 GLY 71 - HG3 LYS+ 63 19.70 +/- 3.81 2.133% * 0.0709% (0.15 0.02 0.02) = 0.002% Distance limit 4.02 A violated in 0 structures by 0.55 A, kept. Peak 2698 (2.27, 0.90, 25.33 ppm): 51 chemical-shift based assignments, quality = 0.738, support = 0.996, residual support = 12.3: O HB3 LYS+ 117 - HG3 LYS+ 117 2.64 +/- 0.31 35.074% * 90.8173% (0.74 10.0 1.00 1.00 12.36) = 99.590% kept T HB VAL 80 - HG3 LYS+ 117 17.48 +/- 6.04 4.223% * 1.8326% (0.75 1.0 10.00 0.02 0.02) = 0.242% kept T HB3 PRO 112 - HG3 LYS+ 117 12.09 +/- 2.42 0.665% * 1.7003% (0.69 1.0 10.00 0.02 0.02) = 0.035% T HG2 PRO 112 - HG3 LYS+ 117 12.73 +/- 2.77 0.604% * 1.7822% (0.73 1.0 10.00 0.02 0.02) = 0.034% T HB3 PRO 35 - HG3 LYS+ 117 19.66 +/- 7.63 0.496% * 1.7577% (0.72 1.0 10.00 0.02 0.02) = 0.027% T HG2 PRO 112 - QD1 LEU 17 13.28 +/- 5.25 2.969% * 0.1354% (0.06 1.0 10.00 0.02 0.02) = 0.013% T HB3 PRO 35 - QD1 LEU 17 8.70 +/- 2.37 2.669% * 0.1335% (0.05 1.0 10.00 0.02 0.02) = 0.011% HB3 ASN 15 - HG3 LYS+ 117 18.40 +/- 9.41 3.770% * 0.0566% (0.23 1.0 1.00 0.02 0.02) = 0.007% HG3 GLU- 54 - HG3 LYS+ 117 24.86 +/- 8.59 1.067% * 0.1531% (0.62 1.0 1.00 0.02 0.02) = 0.005% T HB3 PRO 112 - QD1 LEU 17 13.87 +/- 5.44 1.239% * 0.1292% (0.05 1.0 10.00 0.02 0.02) = 0.005% T HB VAL 80 - QD1 LEU 17 11.68 +/- 4.92 1.146% * 0.1392% (0.06 1.0 10.00 0.02 0.02) = 0.005% HG3 GLU- 75 - QD1 LEU 17 11.00 +/- 5.24 6.068% * 0.0138% (0.06 1.0 1.00 0.02 0.02) = 0.003% T HB2 PRO 86 - HG3 LYS+ 117 21.39 +/- 6.77 0.257% * 0.3209% (0.13 1.0 10.00 0.02 0.02) = 0.003% HB3 PRO 35 - QD1 LEU 90 11.03 +/- 4.30 4.009% * 0.0185% (0.08 1.0 1.00 0.02 0.02) = 0.002% HG3 GLU- 75 - HG3 LYS+ 117 14.41 +/- 2.99 0.398% * 0.1816% (0.74 1.0 1.00 0.02 0.02) = 0.002% HG3 GLU- 75 - QD1 LEU 90 11.53 +/- 6.22 3.725% * 0.0191% (0.08 1.0 1.00 0.02 8.33) = 0.002% HB3 PRO 112 - QD1 LEU 90 15.25 +/- 6.86 3.389% * 0.0179% (0.07 1.0 1.00 0.02 0.02) = 0.002% HG3 GLU- 107 - HG3 LYS+ 117 22.60 +/- 5.39 0.391% * 0.1400% (0.57 1.0 1.00 0.02 0.02) = 0.002% HG2 PRO 112 - QD1 LEU 90 14.89 +/- 6.67 2.156% * 0.0188% (0.08 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 44 - HG3 LYS+ 117 18.15 +/- 5.93 0.378% * 0.0964% (0.39 1.0 1.00 0.02 0.02) = 0.001% HG2 GLU- 64 - HG3 LYS+ 117 17.55 +/- 5.19 0.393% * 0.0866% (0.35 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 117 - QD1 LEU 90 15.93 +/- 6.25 1.427% * 0.0191% (0.08 1.0 1.00 0.02 0.02) = 0.001% HB VAL 80 - QD1 LEU 90 12.69 +/- 4.56 1.043% * 0.0193% (0.08 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 10 - QD1 LEU 17 10.52 +/- 3.16 6.999% * 0.0028% (0.01 1.0 1.00 0.02 0.38) = 0.001% T HB2 PRO 86 - QD1 LEU 17 12.50 +/- 4.41 0.635% * 0.0244% (0.01 1.0 10.00 0.02 0.02) = 0.000% HG3 GLU- 64 - HG3 LYS+ 117 17.65 +/- 5.00 0.332% * 0.0396% (0.16 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HG3 LYS+ 117 20.26 +/- 5.82 0.142% * 0.0859% (0.35 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 56 - HG3 LYS+ 117 24.02 +/- 8.25 0.264% * 0.0408% (0.17 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 10 - HG3 LYS+ 117 21.59 +/- 9.47 0.295% * 0.0363% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB3 ASN 15 - QD1 LEU 90 11.91 +/- 3.30 1.776% * 0.0060% (0.02 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 10 - QD1 LEU 90 13.68 +/- 4.97 2.697% * 0.0038% (0.02 1.0 1.00 0.02 0.02) = 0.000% HB3 ASN 15 - QD1 LEU 17 7.45 +/- 1.17 2.082% * 0.0043% (0.02 1.0 1.00 0.02 2.06) = 0.000% HG3 GLU- 56 - HG3 LYS+ 117 23.80 +/- 8.10 0.271% * 0.0283% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 117 - QD1 LEU 17 15.08 +/- 6.24 0.533% * 0.0138% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - QD1 LEU 17 10.89 +/- 2.59 0.944% * 0.0073% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - QD1 LEU 90 14.07 +/- 3.96 0.673% * 0.0102% (0.04 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 54 - QD1 LEU 90 21.21 +/- 6.14 0.366% * 0.0161% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - QD1 LEU 17 14.52 +/- 4.05 0.773% * 0.0065% (0.03 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 107 - QD1 LEU 90 21.48 +/- 6.85 0.231% * 0.0148% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 86 - QD1 LEU 90 9.67 +/- 2.14 0.981% * 0.0034% (0.01 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - QD1 LEU 90 17.48 +/- 5.62 0.314% * 0.0091% (0.04 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 54 - QD1 LEU 17 18.11 +/- 4.35 0.194% * 0.0116% (0.05 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - QD1 LEU 17 15.31 +/- 3.19 0.249% * 0.0066% (0.03 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 107 - QD1 LEU 17 19.79 +/- 5.17 0.148% * 0.0106% (0.04 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - QD1 LEU 90 18.23 +/- 3.70 0.154% * 0.0090% (0.04 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 64 - QD1 LEU 90 17.40 +/- 5.65 0.309% * 0.0042% (0.02 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 56 - QD1 LEU 90 21.41 +/- 5.21 0.206% * 0.0043% (0.02 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 64 - QD1 LEU 17 15.17 +/- 3.09 0.250% * 0.0030% (0.01 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 56 - QD1 LEU 90 21.22 +/- 5.26 0.215% * 0.0030% (0.01 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 56 - QD1 LEU 17 17.74 +/- 4.57 0.206% * 0.0031% (0.01 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 56 - QD1 LEU 17 17.69 +/- 4.55 0.211% * 0.0021% (0.01 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 2699 (1.95, 1.94, 25.25 ppm): 1 diagonal assignment: HG3 PRO 31 - HG3 PRO 31 (0.86) kept Peak 2700 (1.95, 1.77, 25.39 ppm): 22 chemical-shift based assignments, quality = 0.658, support = 4.79, residual support = 36.9: O T HG3 PRO 31 - HG2 PRO 31 1.75 +/- 0.00 64.199% * 77.7900% (0.66 10.0 10.00 4.90 37.90) = 97.403% kept T HB2 PRO 116 - HG3 LYS+ 63 16.53 +/- 8.70 5.749% * 12.8136% (0.29 1.0 10.00 0.75 0.48) = 1.437% kept HG3 PRO 116 - HG3 LYS+ 63 16.11 +/- 8.80 13.704% * 3.8275% (0.77 1.0 1.00 0.84 0.48) = 1.023% kept T HB3 LYS+ 55 - HG2 PRO 31 17.42 +/- 5.01 3.276% * 0.7524% (0.64 1.0 10.00 0.02 0.02) = 0.048% T HB3 LYS+ 55 - HG3 LYS+ 63 12.93 +/- 4.72 2.294% * 0.7897% (0.67 1.0 10.00 0.02 0.02) = 0.035% T HB2 PRO 116 - HG2 PRO 31 18.59 +/- 7.30 2.172% * 0.3255% (0.28 1.0 10.00 0.02 0.02) = 0.014% T HB VAL 73 - HG2 PRO 31 17.75 +/- 6.69 1.241% * 0.4911% (0.42 1.0 10.00 0.02 0.02) = 0.012% T HB2 GLU- 75 - HG2 PRO 31 14.64 +/- 5.57 0.955% * 0.5958% (0.51 1.0 10.00 0.02 0.02) = 0.011% T HB VAL 73 - HG3 LYS+ 63 16.27 +/- 5.12 0.393% * 0.5154% (0.44 1.0 10.00 0.02 0.02) = 0.004% HB3 GLU- 109 - HG3 LYS+ 63 17.28 +/- 5.93 2.262% * 0.0861% (0.73 1.0 1.00 0.02 0.02) = 0.004% T HG3 PRO 31 - HG3 LYS+ 63 18.77 +/- 4.64 0.155% * 0.8165% (0.70 1.0 10.00 0.02 0.02) = 0.002% T HB2 GLU- 75 - HG3 LYS+ 63 15.42 +/- 4.02 0.196% * 0.6254% (0.53 1.0 10.00 0.02 0.02) = 0.002% HB VAL 13 - HG2 PRO 31 15.55 +/- 4.50 1.018% * 0.0860% (0.73 1.0 1.00 0.02 0.02) = 0.002% HG3 PRO 116 - HG2 PRO 31 18.61 +/- 6.95 0.442% * 0.0865% (0.74 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 112 - HG3 LYS+ 63 13.61 +/- 5.95 0.887% * 0.0373% (0.32 1.0 1.00 0.02 0.47) = 0.001% HG3 PRO 104 - HG3 LYS+ 63 16.23 +/- 5.75 0.282% * 0.0443% (0.38 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 109 - HG2 PRO 31 19.46 +/- 6.61 0.146% * 0.0821% (0.70 1.0 1.00 0.02 0.02) = 0.000% HB VAL 13 - HG3 LYS+ 63 25.55 +/- 6.57 0.091% * 0.0902% (0.77 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HG2 PRO 31 16.31 +/- 5.26 0.204% * 0.0355% (0.30 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 10 - HG2 PRO 31 17.49 +/- 4.57 0.209% * 0.0326% (0.28 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HG2 PRO 31 20.22 +/- 4.84 0.080% * 0.0422% (0.36 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 10 - HG3 LYS+ 63 25.79 +/- 6.38 0.045% * 0.0342% (0.29 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 2701 (1.78, 1.77, 25.44 ppm): 2 diagonal assignments: HG3 LYS+ 63 - HG3 LYS+ 63 (0.61) kept HG2 PRO 31 - HG2 PRO 31 (0.54) kept Peak 2702 (1.72, 0.82, 25.52 ppm): 8 chemical-shift based assignments, quality = 0.21, support = 1.83, residual support = 18.5: O HB2 LYS+ 117 - HG2 LYS+ 117 2.70 +/- 0.26 81.874% * 26.4612% (0.04 10.0 1.59 12.36) = 73.146% kept HB2 GLN 16 - QD2 LEU 17 5.81 +/- 0.71 10.912% * 72.7942% (0.68 1.0 2.49 35.23) = 26.818% kept HB ILE 48 - QD2 LEU 17 13.55 +/- 2.93 1.885% * 0.2238% (0.26 1.0 0.02 0.02) = 0.014% HB2 GLN 16 - HG2 LYS+ 117 17.42 +/- 9.40 1.388% * 0.1462% (0.17 1.0 0.02 0.02) = 0.007% HB2 LYS+ 117 - QD2 LEU 17 14.78 +/- 6.16 1.512% * 0.1328% (0.15 1.0 0.02 0.02) = 0.007% HB3 LEU 23 - QD2 LEU 17 13.69 +/- 2.91 1.177% * 0.1487% (0.17 1.0 0.02 0.02) = 0.006% HB ILE 48 - HG2 LYS+ 117 18.87 +/- 5.73 0.925% * 0.0560% (0.07 1.0 0.02 0.02) = 0.002% HB3 LEU 23 - HG2 LYS+ 117 21.52 +/- 6.23 0.327% * 0.0372% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 2705 (0.73, 3.44, 66.58 ppm): 16 chemical-shift based assignments, quality = 0.58, support = 3.87, residual support = 48.3: O QG1 VAL 40 - HA VAL 40 2.79 +/- 0.42 37.342% * 86.6472% (0.58 10.0 3.94 50.01) = 94.394% kept QG2 ILE 48 - HA VAL 62 5.38 +/- 2.96 15.929% * 11.1615% (0.57 1.0 2.64 19.59) = 5.187% kept HG3 LYS+ 44 - HA VAL 40 5.44 +/- 1.49 9.100% * 1.2735% (0.09 1.0 1.90 7.04) = 0.338% kept QG1 VAL 40 - HA VAL 62 10.72 +/- 4.75 13.088% * 0.1269% (0.85 1.0 0.02 0.02) = 0.048% QG2 THR 96 - HA VAL 40 11.32 +/- 4.33 9.808% * 0.0217% (0.15 1.0 0.02 0.02) = 0.006% QD1 ILE 68 - HA VAL 40 11.84 +/- 3.81 2.148% * 0.0868% (0.58 1.0 0.02 0.02) = 0.005% HG3 LYS+ 66 - HA VAL 62 10.79 +/- 2.34 1.473% * 0.1062% (0.71 1.0 0.02 0.02) = 0.005% QG2 ILE 101 - HA VAL 62 11.03 +/- 3.71 1.729% * 0.0666% (0.45 1.0 0.02 0.02) = 0.003% QG2 ILE 48 - HA VAL 40 9.24 +/- 2.12 1.743% * 0.0577% (0.39 1.0 0.02 0.02) = 0.003% QD1 ILE 68 - HA VAL 62 12.83 +/- 2.32 0.712% * 0.1272% (0.86 1.0 0.02 0.02) = 0.003% HG3 LYS+ 44 - HA VAL 62 9.68 +/- 4.11 3.961% * 0.0196% (0.13 1.0 0.02 0.02) = 0.002% HG3 LYS+ 66 - HA VAL 40 12.65 +/- 3.02 0.833% * 0.0725% (0.49 1.0 0.02 0.02) = 0.002% HG LEU 74 - HA VAL 40 13.74 +/- 3.16 0.727% * 0.0631% (0.42 1.0 0.02 0.02) = 0.001% HG LEU 74 - HA VAL 62 15.48 +/- 3.34 0.424% * 0.0923% (0.62 1.0 0.02 0.02) = 0.001% QG2 ILE 101 - HA VAL 40 12.48 +/- 2.52 0.614% * 0.0455% (0.31 1.0 0.02 0.02) = 0.001% QG2 THR 96 - HA VAL 62 15.67 +/- 3.53 0.370% * 0.0317% (0.21 1.0 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 2706 (0.69, 1.77, 25.28 ppm): 16 chemical-shift based assignments, quality = 0.611, support = 0.673, residual support = 12.6: QG1 VAL 62 - HG3 LYS+ 63 4.22 +/- 1.20 30.027% * 19.1831% (0.50 0.90 27.19) = 45.881% kept QG2 ILE 48 - HG3 LYS+ 63 6.82 +/- 2.68 16.212% * 20.1456% (0.77 0.61 0.13) = 26.015% kept QG2 VAL 94 - HG2 PRO 31 9.65 +/- 3.36 8.065% * 12.7389% (0.76 0.39 0.02) = 8.183% kept QG2 ILE 101 - HG2 PRO 31 11.76 +/- 4.01 9.263% * 10.9473% (0.64 0.40 0.50) = 8.077% kept QD1 ILE 19 - HG2 PRO 31 8.90 +/- 1.18 4.200% * 12.3468% (0.76 0.38 0.55) = 4.130% kept QG2 THR 96 - HG2 PRO 31 8.28 +/- 2.55 9.820% * 4.8677% (0.34 0.33 0.02) = 3.808% kept HG12 ILE 19 - HG2 PRO 31 10.88 +/- 1.07 2.091% * 11.4495% (0.76 0.35 0.55) = 1.907% kept QG2 ILE 101 - HG3 LYS+ 63 11.71 +/- 3.95 4.309% * 3.6628% (0.64 0.13 0.02) = 1.257% kept QG2 ILE 48 - HG2 PRO 31 12.18 +/- 3.57 4.524% * 0.6554% (0.76 0.02 0.02) = 0.236% kept QG2 ILE 68 - HG2 PRO 31 16.93 +/- 5.91 2.564% * 0.6565% (0.76 0.02 0.02) = 0.134% kept QG1 VAL 62 - HG2 PRO 31 14.86 +/- 4.38 3.811% * 0.4247% (0.49 0.02 0.02) = 0.129% kept QG2 ILE 68 - HG3 LYS+ 63 13.73 +/- 2.76 1.471% * 0.6584% (0.77 0.02 0.02) = 0.077% QD1 ILE 19 - HG3 LYS+ 63 14.74 +/- 2.69 1.105% * 0.6526% (0.76 0.02 0.02) = 0.057% QG2 VAL 94 - HG3 LYS+ 63 17.23 +/- 3.58 1.076% * 0.6584% (0.77 0.02 0.02) = 0.056% HG12 ILE 19 - HG3 LYS+ 63 18.28 +/- 3.25 0.609% * 0.6570% (0.76 0.02 0.02) = 0.032% QG2 THR 96 - HG3 LYS+ 63 16.98 +/- 3.26 0.852% * 0.2952% (0.34 0.02 0.02) = 0.020% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 2708 (8.96, 1.03, 24.99 ppm): 6 chemical-shift based assignments, quality = 0.676, support = 3.58, residual support = 19.4: HN PHE 21 - HG3 LYS+ 20 3.91 +/- 0.99 36.957% * 18.0230% (0.27 4.92 17.77) = 34.527% kept HN MET 97 - HG3 LYS+ 20 5.56 +/- 2.36 22.324% * 26.7977% (0.97 2.08 10.53) = 31.011% kept HN ILE 19 - HG3 LYS+ 20 6.92 +/- 1.06 11.901% * 48.0405% (0.88 4.07 33.60) = 29.638% kept HN ARG+ 22 - HG3 LYS+ 20 6.12 +/- 1.38 14.122% * 4.9836% (0.44 0.84 0.02) = 3.648% kept HN THR 96 - HG3 LYS+ 20 7.23 +/- 2.22 11.380% * 1.9267% (0.37 0.39 3.46) = 1.137% kept HN LEU 17 - HG3 LYS+ 20 10.61 +/- 1.86 3.316% * 0.2285% (0.85 0.02 0.10) = 0.039% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 2709 (8.83, 1.46, 25.03 ppm): 6 chemical-shift based assignments, quality = 0.932, support = 5.54, residual support = 41.7: HN LYS+ 60 - HG3 LYS+ 60 2.38 +/- 0.46 93.134% * 99.0608% (0.93 5.54 41.67) = 99.984% kept HN ASN 57 - HG3 LYS+ 60 8.90 +/- 1.67 3.405% * 0.2759% (0.72 0.02 0.02) = 0.010% HN LYS+ 60 - HG3 LYS+ 113 17.00 +/- 8.07 1.448% * 0.1323% (0.34 0.02 0.02) = 0.002% HN LYS+ 32 - HG3 LYS+ 60 17.59 +/- 3.26 0.472% * 0.3132% (0.82 0.02 0.02) = 0.002% HN ASN 57 - HG3 LYS+ 113 20.06 +/- 7.22 1.026% * 0.1020% (0.27 0.02 0.02) = 0.001% HN LYS+ 32 - HG3 LYS+ 113 18.87 +/- 4.46 0.515% * 0.1158% (0.30 0.02 0.02) = 0.001% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 2711 (8.32, 1.46, 24.97 ppm): 12 chemical-shift based assignments, quality = 0.452, support = 0.863, residual support = 0.792: HN GLY 114 - HG3 LYS+ 113 4.23 +/- 0.76 55.260% * 70.9792% (0.44 0.89 0.82) = 96.211% kept HN ASN 76 - HG3 LYS+ 60 16.05 +/- 6.36 6.786% * 13.1469% (0.95 0.08 0.02) = 2.188% kept HN GLU- 50 - HG3 LYS+ 60 9.14 +/- 1.86 9.023% * 2.0754% (0.58 0.02 0.02) = 0.459% kept HN GLU- 109 - HG3 LYS+ 113 11.04 +/- 2.76 7.617% * 1.5512% (0.07 0.12 0.02) = 0.290% kept HN ASN 76 - HG3 LYS+ 113 14.70 +/- 4.66 5.971% * 1.6182% (0.45 0.02 0.02) = 0.237% kept HN VAL 99 - HG3 LYS+ 60 14.37 +/- 3.34 3.161% * 2.8582% (0.79 0.02 0.02) = 0.222% kept HN GLY 114 - HG3 LYS+ 60 17.92 +/- 7.18 2.002% * 3.3541% (0.93 0.02 0.02) = 0.165% kept HN GLU- 50 - HG3 LYS+ 113 17.09 +/- 6.86 4.967% * 0.9815% (0.27 0.02 0.02) = 0.120% kept HN VAL 99 - HG3 LYS+ 113 17.59 +/- 3.60 1.545% * 1.3516% (0.38 0.02 0.02) = 0.051% HN ALA 91 - HG3 LYS+ 60 22.22 +/- 4.61 0.889% * 1.0561% (0.29 0.02 0.02) = 0.023% HN ALA 91 - HG3 LYS+ 113 21.13 +/- 6.89 1.692% * 0.4995% (0.14 0.02 0.02) = 0.021% HN GLU- 109 - HG3 LYS+ 60 19.14 +/- 4.20 1.088% * 0.5280% (0.15 0.02 0.02) = 0.014% Distance limit 4.86 A violated in 0 structures by 0.03 A, kept. Peak 2712 (4.79, 0.90, 24.99 ppm): 12 chemical-shift based assignments, quality = 0.126, support = 1.74, residual support = 2.05: HB THR 39 - QG2 VAL 40 4.89 +/- 1.00 27.881% * 23.2807% (0.07 2.25 2.82) = 45.329% kept HA ASN 15 - QD1 LEU 17 7.09 +/- 0.88 10.130% * 48.8421% (0.22 1.45 2.06) = 34.551% kept HB THR 39 - QD1 LEU 17 8.75 +/- 3.49 14.929% * 9.3166% (0.04 1.42 0.02) = 9.713% kept HB THR 39 - HG3 LYS+ 117 17.71 +/- 7.46 9.600% * 13.1338% (0.09 0.92 0.71) = 8.805% kept HA ASN 15 - HG3 LYS+ 117 18.03 +/- 9.29 7.846% * 1.4635% (0.49 0.02 0.02) = 0.802% kept HA ASN 15 - QD1 LEU 90 11.39 +/- 3.16 7.029% * 0.4850% (0.16 0.02 0.02) = 0.238% kept HA ASN 15 - QG2 VAL 40 13.60 +/- 2.83 3.101% * 1.0600% (0.35 0.02 0.02) = 0.230% kept HA LEU 23 - QG2 VAL 40 13.04 +/- 2.99 2.450% * 0.6692% (0.22 0.02 0.02) = 0.115% kept HB THR 39 - QD1 LEU 90 10.21 +/- 4.77 12.709% * 0.0947% (0.03 0.02 0.02) = 0.084% HA LEU 23 - QD1 LEU 17 13.38 +/- 3.27 2.075% * 0.4242% (0.14 0.02 0.02) = 0.061% HA LEU 23 - QD1 LEU 90 17.21 +/- 3.77 1.710% * 0.3062% (0.10 0.02 0.02) = 0.037% HA LEU 23 - HG3 LYS+ 117 22.20 +/- 5.93 0.540% * 0.9239% (0.31 0.02 0.02) = 0.035% Distance limit 4.56 A violated in 1 structures by 0.21 A, kept. Not enough quality. Peak unassigned. Peak 2713 (4.52, 1.41, 25.08 ppm): 4 chemical-shift based assignments, quality = 0.398, support = 0.02, residual support = 0.02: HA ALA 103 - HG3 LYS+ 113 17.09 +/- 6.93 29.622% * 33.0718% (0.43 0.02 0.02) = 37.928% kept HB THR 46 - HG3 LYS+ 113 18.47 +/- 6.21 24.783% * 38.8101% (0.51 0.02 0.02) = 37.238% kept HB THR 79 - HG3 LYS+ 113 19.50 +/- 4.66 23.116% * 14.7614% (0.19 0.02 0.02) = 13.210% kept HA LEU 17 - HG3 LYS+ 113 19.26 +/- 5.81 22.478% * 13.3567% (0.17 0.02 0.02) = 11.624% kept Distance limit 4.60 A violated in 19 structures by 6.27 A, eliminated. Peak unassigned. Peak 2714 (4.50, 1.28, 25.06 ppm): 12 chemical-shift based assignments, quality = 0.145, support = 4.03, residual support = 44.2: O HA LYS+ 32 - HG2 LYS+ 32 3.10 +/- 0.54 53.235% * 91.0941% (0.14 10.0 4.12 45.22) = 97.147% kept HB THR 79 - HG2 LYS+ 81 5.33 +/- 1.44 18.252% * 7.4810% (0.24 1.0 0.99 8.55) = 2.735% kept HB THR 79 - HG2 LYS+ 32 16.08 +/- 5.41 9.536% * 0.2945% (0.46 1.0 0.02 0.02) = 0.056% HB THR 46 - HG2 LYS+ 32 10.63 +/- 3.06 9.571% * 0.1909% (0.30 1.0 0.02 0.02) = 0.037% HA CYS 123 - HG2 LYS+ 32 19.44 +/- 6.03 2.074% * 0.2363% (0.37 1.0 0.02 0.02) = 0.010% HB THR 46 - HG2 LYS+ 81 17.55 +/- 6.70 2.417% * 0.0983% (0.15 1.0 0.02 0.02) = 0.005% HA SER 77 - HG2 LYS+ 32 16.72 +/- 4.13 0.683% * 0.2363% (0.37 1.0 0.02 0.02) = 0.003% HA SER 77 - HG2 LYS+ 81 11.34 +/- 1.52 1.200% * 0.1217% (0.19 1.0 0.02 0.02) = 0.003% HA CYS 123 - HG2 LYS+ 81 17.37 +/- 3.99 0.750% * 0.1217% (0.19 1.0 0.02 0.02) = 0.002% HA LYS+ 32 - HG2 LYS+ 81 17.80 +/- 6.35 1.860% * 0.0469% (0.07 1.0 0.02 0.02) = 0.002% HA MET 126 - HG2 LYS+ 32 26.29 +/- 6.39 0.171% * 0.0517% (0.08 1.0 0.02 0.02) = 0.000% HA MET 126 - HG2 LYS+ 81 23.37 +/- 4.66 0.251% * 0.0266% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 2715 (4.35, 1.44, 25.03 ppm): 12 chemical-shift based assignments, quality = 0.306, support = 4.52, residual support = 40.8: O HA LYS+ 60 - HG3 LYS+ 60 3.30 +/- 0.32 63.721% * 79.0732% (0.30 10.0 1.00 4.59 41.67) = 96.208% kept HB THR 61 - HG3 LYS+ 60 6.74 +/- 0.86 10.449% * 18.5990% (0.50 1.0 1.00 2.82 18.52) = 3.711% kept HB THR 61 - HG3 LYS+ 113 15.34 +/- 8.92 10.667% * 0.1732% (0.65 1.0 1.00 0.02 0.02) = 0.035% HA2 GLY 26 - HG3 LYS+ 113 19.67 +/- 6.23 4.234% * 0.2019% (0.76 1.0 1.00 0.02 0.02) = 0.016% T HA ALA 37 - HG3 LYS+ 113 22.47 +/- 4.96 0.429% * 0.7784% (0.29 1.0 10.00 0.02 0.02) = 0.006% HA2 GLY 26 - HG3 LYS+ 60 15.29 +/- 3.88 1.828% * 0.1540% (0.58 1.0 1.00 0.02 0.02) = 0.005% HA LYS+ 60 - HG3 LYS+ 113 17.16 +/- 8.68 2.326% * 0.1037% (0.39 1.0 1.00 0.02 0.02) = 0.005% T HA ALA 37 - HG3 LYS+ 60 20.31 +/- 3.48 0.403% * 0.5937% (0.22 1.0 10.00 0.02 0.02) = 0.005% HA TRP 51 - HG3 LYS+ 60 11.34 +/- 2.24 2.318% * 0.0862% (0.33 1.0 1.00 0.02 0.02) = 0.004% HA SER 27 - HG3 LYS+ 60 16.60 +/- 4.30 1.891% * 0.0535% (0.20 1.0 1.00 0.02 0.02) = 0.002% HA TRP 51 - HG3 LYS+ 113 18.66 +/- 6.90 0.850% * 0.1131% (0.43 1.0 1.00 0.02 0.02) = 0.002% HA SER 27 - HG3 LYS+ 113 20.19 +/- 5.32 0.884% * 0.0701% (0.26 1.0 1.00 0.02 0.02) = 0.001% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 2716 (4.36, 1.33, 25.04 ppm): 8 chemical-shift based assignments, quality = 0.0698, support = 0.02, residual support = 0.02: T HA SER 27 - HG3 LYS+ 81 21.58 +/- 7.32 11.316% * 45.0495% (0.07 10.00 0.02 0.02) = 40.198% kept T HA SER 88 - HG3 LYS+ 81 15.30 +/- 4.83 19.817% * 19.0633% (0.03 10.00 0.02 0.02) = 29.790% kept HB THR 61 - HG3 LYS+ 81 19.63 +/- 5.68 9.884% * 7.9042% (0.13 1.00 0.02 0.02) = 6.161% kept HA ALA 37 - HG3 LYS+ 81 17.75 +/- 6.76 15.396% * 4.8477% (0.08 1.00 0.02 0.02) = 5.885% kept HA LYS+ 60 - HG3 LYS+ 81 20.94 +/- 7.42 12.433% * 5.8817% (0.10 1.00 0.02 0.02) = 5.767% kept HA TRP 51 - HG3 LYS+ 81 20.31 +/- 6.40 9.859% * 6.2177% (0.10 1.00 0.02 0.02) = 4.834% kept HA2 GLY 26 - HG3 LYS+ 81 21.38 +/- 6.95 6.456% * 8.3930% (0.14 1.00 0.02 0.02) = 4.273% kept HA ALA 91 - HG3 LYS+ 81 16.93 +/- 6.68 14.839% * 2.6428% (0.04 1.00 0.02 0.02) = 3.092% kept Distance limit 4.20 A violated in 18 structures by 5.57 A, eliminated. Peak unassigned. Peak 2717 (4.30, 0.91, 25.09 ppm): 42 chemical-shift based assignments, quality = 0.303, support = 0.857, residual support = 5.03: HA ASP- 36 - QD1 LEU 17 7.99 +/- 2.83 7.299% * 25.2722% (0.47 0.82 0.83) = 30.607% kept HA VAL 94 - QD1 LEU 17 5.40 +/- 2.05 10.337% * 12.9345% (0.15 1.35 18.67) = 22.185% kept HA LEU 90 - QD1 LEU 17 8.43 +/- 3.42 6.010% * 15.4255% (0.27 0.88 1.06) = 15.382% kept HA ILE 29 - QD1 LEU 17 9.64 +/- 3.55 5.457% * 13.1149% (0.35 0.58 2.90) = 11.876% kept HA ALA 93 - QD1 LEU 17 6.16 +/- 2.16 7.021% * 9.5222% (0.25 0.58 0.50) = 11.093% kept HA ARG+ 84 - QD1 LEU 17 10.26 +/- 4.87 5.694% * 2.6542% (0.13 0.31 2.69) = 2.508% kept HA ARG+ 84 - QG2 VAL 40 10.20 +/- 4.11 2.298% * 3.2071% (0.04 1.10 0.02) = 1.223% kept HA SER 85 - QG2 VAL 40 10.57 +/- 4.40 1.531% * 4.1945% (0.04 1.44 0.02) = 1.066% kept HA ASP- 36 - QG2 VAL 40 7.01 +/- 2.82 6.480% * 0.9745% (0.16 0.09 0.02) = 1.048% kept HA SER 85 - QD1 LEU 17 10.45 +/- 4.28 2.417% * 1.3328% (0.13 0.15 0.69) = 0.535% kept HA CYS 121 - HG3 LYS+ 117 10.93 +/- 2.60 2.574% * 0.9323% (0.72 0.02 0.02) = 0.398% kept HB3 CYS 121 - QD1 LEU 17 12.69 +/- 5.34 4.840% * 0.4740% (0.36 0.02 0.02) = 0.381% kept HA ALA 93 - HG3 LYS+ 117 18.38 +/-10.42 3.565% * 0.5470% (0.42 0.02 0.02) = 0.324% kept HA VAL 122 - QD1 LEU 17 13.75 +/- 5.62 4.878% * 0.3019% (0.23 0.02 0.02) = 0.244% kept HB3 CYS 121 - HG3 LYS+ 117 10.87 +/- 2.79 1.444% * 0.7945% (0.61 0.02 0.02) = 0.190% kept HA CYS 121 - QD1 LEU 17 12.38 +/- 5.24 1.472% * 0.5562% (0.43 0.02 0.02) = 0.136% kept HA CYS 121 - QG2 VAL 40 13.60 +/- 3.72 2.643% * 0.1884% (0.14 0.02 0.02) = 0.083% HA ALA 93 - QG2 VAL 40 12.22 +/- 3.83 3.765% * 0.1105% (0.08 0.02 0.02) = 0.069% HA VAL 94 - HG3 LYS+ 117 18.53 +/- 9.11 1.222% * 0.3209% (0.25 0.02 0.02) = 0.065% HA VAL 122 - HG3 LYS+ 117 12.75 +/- 2.29 0.757% * 0.5060% (0.39 0.02 0.02) = 0.064% HA ASP- 36 - HG3 LYS+ 117 20.31 +/- 7.10 0.283% * 1.0373% (0.80 0.02 0.02) = 0.049% HA LEU 90 - HG3 LYS+ 117 18.62 +/- 8.34 0.431% * 0.5886% (0.45 0.02 0.02) = 0.042% HA ILE 29 - HG3 LYS+ 117 18.99 +/- 5.88 0.320% * 0.7549% (0.58 0.02 0.02) = 0.040% HA VAL 65 - QG2 VAL 40 12.14 +/- 4.22 4.755% * 0.0468% (0.04 0.02 0.02) = 0.037% HA VAL 65 - HG3 LYS+ 117 16.43 +/- 4.85 0.870% * 0.2315% (0.18 0.02 0.02) = 0.033% HA PRO 52 - HG3 LYS+ 117 22.68 +/- 7.64 0.688% * 0.2890% (0.22 0.02 0.02) = 0.033% HA THR 106 - QG2 VAL 40 19.42 +/- 4.64 1.044% * 0.1822% (0.14 0.02 0.02) = 0.032% HA VAL 122 - QG2 VAL 40 14.77 +/- 4.04 1.724% * 0.1023% (0.08 0.02 0.02) = 0.029% HA LEU 90 - QG2 VAL 40 11.78 +/- 3.23 1.399% * 0.1189% (0.09 0.02 0.02) = 0.028% HA SER 85 - HG3 LYS+ 117 18.03 +/- 6.35 0.545% * 0.2890% (0.22 0.02 0.02) = 0.026% HB3 CYS 121 - QG2 VAL 40 13.80 +/- 3.47 0.968% * 0.1605% (0.12 0.02 0.02) = 0.026% HA THR 106 - HG3 LYS+ 117 21.86 +/- 5.14 0.167% * 0.9018% (0.69 0.02 0.02) = 0.025% HD3 PRO 59 - HG3 LYS+ 117 19.70 +/- 6.83 0.447% * 0.2890% (0.22 0.02 0.02) = 0.021% HA ARG+ 84 - HG3 LYS+ 117 16.98 +/- 5.34 0.342% * 0.2890% (0.22 0.02 0.02) = 0.016% HD3 PRO 59 - QD1 LEU 17 15.07 +/- 4.27 0.507% * 0.1724% (0.13 0.02 0.02) = 0.015% HA THR 106 - QD1 LEU 17 19.25 +/- 4.93 0.150% * 0.5380% (0.41 0.02 0.02) = 0.013% HA ILE 29 - QG2 VAL 40 11.89 +/- 1.84 0.515% * 0.1525% (0.12 0.02 0.02) = 0.013% HA VAL 65 - QD1 LEU 17 14.07 +/- 3.53 0.542% * 0.1381% (0.11 0.02 0.02) = 0.012% HA PRO 52 - QD1 LEU 17 16.29 +/- 3.90 0.406% * 0.1724% (0.13 0.02 0.02) = 0.012% HA VAL 94 - QG2 VAL 40 11.32 +/- 3.15 0.862% * 0.0648% (0.05 0.02 0.02) = 0.009% HA PRO 52 - QG2 VAL 40 14.53 +/- 3.13 0.769% * 0.0584% (0.04 0.02 0.02) = 0.007% HD3 PRO 59 - QG2 VAL 40 12.75 +/- 2.81 0.563% * 0.0584% (0.04 0.02 0.02) = 0.005% Distance limit 4.16 A violated in 0 structures by 0.05 A, kept. Peak 2718 (4.27, 1.43, 25.01 ppm): 46 chemical-shift based assignments, quality = 0.613, support = 1.93, residual support = 9.47: HA GLU- 64 - HG3 LYS+ 113 13.42 +/- 8.65 9.467% * 34.9737% (0.99 1.75 0.81) = 39.118% kept HD3 PRO 59 - HG3 LYS+ 60 4.19 +/- 0.74 17.156% * 15.6647% (0.42 1.84 17.34) = 31.752% kept HA PRO 59 - HG3 LYS+ 60 4.36 +/- 0.57 14.667% * 12.1100% (0.20 3.00 17.34) = 20.986% kept HA VAL 65 - HG3 LYS+ 113 14.00 +/- 6.49 2.103% * 11.9971% (0.92 0.64 0.02) = 2.980% kept HA VAL 122 - HG3 LYS+ 113 11.28 +/- 5.06 2.536% * 6.4358% (0.64 0.49 0.42) = 1.928% kept HA GLU- 75 - HG3 LYS+ 60 15.50 +/- 6.29 2.658% * 3.3590% (0.48 0.35 0.02) = 1.055% kept HA GLU- 107 - HG3 LYS+ 113 14.04 +/- 3.44 0.748% * 6.0612% (0.76 0.39 0.02) = 0.536% kept HA CYS 121 - HG3 LYS+ 113 11.23 +/- 4.59 6.195% * 0.4998% (0.25 0.10 0.02) = 0.366% kept HA LYS+ 108 - HG3 LYS+ 113 11.74 +/- 3.27 1.287% * 1.9077% (0.20 0.48 0.02) = 0.290% kept HA GLU- 64 - HG3 LYS+ 60 9.70 +/- 3.19 6.569% * 0.1949% (0.48 0.02 0.11) = 0.151% kept HA ALA 11 - HG3 LYS+ 113 24.07 +/- 9.82 4.402% * 0.2611% (0.64 0.02 0.02) = 0.136% kept HA ASN 76 - HG3 LYS+ 60 16.71 +/- 6.32 1.562% * 0.5487% (0.35 0.08 0.02) = 0.101% kept HA VAL 65 - HG3 LYS+ 60 10.82 +/- 3.89 2.531% * 0.1816% (0.45 0.02 0.02) = 0.054% HA GLU- 75 - HG3 LYS+ 113 13.69 +/- 4.73 1.130% * 0.3957% (0.98 0.02 0.02) = 0.053% HA PRO 52 - HG3 LYS+ 113 20.27 +/- 7.50 1.197% * 0.3502% (0.86 0.02 0.02) = 0.050% HB3 CYS 121 - HG3 LYS+ 113 11.76 +/- 4.56 2.246% * 0.1515% (0.37 0.02 0.02) = 0.040% HA ASN 76 - HG3 LYS+ 113 15.16 +/- 4.93 0.974% * 0.2931% (0.72 0.02 0.02) = 0.034% HA THR 106 - HG3 LYS+ 113 14.61 +/- 4.45 2.466% * 0.1122% (0.28 0.02 0.02) = 0.033% HD3 PRO 59 - HG3 LYS+ 113 17.78 +/- 6.86 0.679% * 0.3502% (0.86 0.02 0.02) = 0.028% HA ARG+ 84 - HG3 LYS+ 113 17.90 +/- 4.93 0.604% * 0.3502% (0.86 0.02 0.02) = 0.025% HA SER 85 - HG3 LYS+ 113 19.35 +/- 5.40 0.603% * 0.3502% (0.86 0.02 0.02) = 0.025% HA GLU- 56 - HG3 LYS+ 60 10.73 +/- 2.34 1.289% * 0.1575% (0.39 0.02 0.02) = 0.024% HA LEU 90 - HG3 LYS+ 113 20.72 +/- 7.13 0.828% * 0.2286% (0.56 0.02 0.02) = 0.022% HA ASN 119 - HG3 LYS+ 113 13.08 +/- 2.21 0.566% * 0.3085% (0.76 0.02 0.02) = 0.021% HA PRO 52 - HG3 LYS+ 60 11.51 +/- 2.56 0.969% * 0.1706% (0.42 0.02 0.02) = 0.020% HA VAL 122 - HG3 LYS+ 60 16.96 +/- 6.08 1.087% * 0.1272% (0.31 0.02 0.02) = 0.016% HA ARG+ 84 - HG3 LYS+ 60 18.14 +/- 4.73 0.761% * 0.1706% (0.42 0.02 0.02) = 0.015% HA GLU- 56 - HG3 LYS+ 113 21.51 +/- 7.21 0.400% * 0.3233% (0.80 0.02 0.02) = 0.015% HA CYS 121 - HG3 LYS+ 60 15.97 +/- 5.92 2.447% * 0.0490% (0.12 0.02 0.02) = 0.014% HB3 CYS 121 - HG3 LYS+ 60 16.64 +/- 5.97 1.608% * 0.0738% (0.18 0.02 0.02) = 0.014% HA PRO 59 - HG3 LYS+ 113 17.86 +/- 7.77 0.707% * 0.1660% (0.41 0.02 0.02) = 0.014% HA VAL 94 - HG3 LYS+ 113 19.97 +/- 5.16 0.293% * 0.3372% (0.83 0.02 0.02) = 0.012% HA GLU- 10 - HG3 LYS+ 113 24.08 +/- 9.04 1.224% * 0.0799% (0.20 0.02 0.02) = 0.012% HA SER 85 - HG3 LYS+ 60 19.17 +/- 4.57 0.519% * 0.1706% (0.42 0.02 0.02) = 0.010% HB3 SER 49 - HG3 LYS+ 60 10.53 +/- 2.50 1.717% * 0.0438% (0.11 0.02 0.02) = 0.009% HA ASN 119 - HG3 LYS+ 60 18.09 +/- 6.68 0.499% * 0.1503% (0.37 0.02 0.02) = 0.009% HB3 SER 49 - HG3 LYS+ 113 17.91 +/- 6.38 0.769% * 0.0899% (0.22 0.02 0.02) = 0.008% HA GLU- 54 - HG3 LYS+ 113 22.96 +/- 6.91 0.551% * 0.0799% (0.20 0.02 0.02) = 0.005% HA GLU- 107 - HG3 LYS+ 60 20.12 +/- 3.86 0.205% * 0.1503% (0.37 0.02 0.02) = 0.004% HA VAL 94 - HG3 LYS+ 60 20.77 +/- 3.75 0.168% * 0.1643% (0.40 0.02 0.02) = 0.003% HA LEU 90 - HG3 LYS+ 60 21.84 +/- 4.72 0.224% * 0.1114% (0.27 0.02 0.02) = 0.003% HA THR 106 - HG3 LYS+ 60 18.89 +/- 4.05 0.381% * 0.0547% (0.13 0.02 0.02) = 0.002% HA GLU- 54 - HG3 LYS+ 60 13.99 +/- 3.06 0.501% * 0.0389% (0.10 0.02 0.02) = 0.002% HA ALA 11 - HG3 LYS+ 60 25.53 +/- 6.07 0.118% * 0.1272% (0.31 0.02 0.02) = 0.002% HA LYS+ 108 - HG3 LYS+ 60 19.17 +/- 3.78 0.215% * 0.0389% (0.10 0.02 0.02) = 0.001% HA GLU- 10 - HG3 LYS+ 60 25.15 +/- 6.62 0.173% * 0.0389% (0.10 0.02 0.02) = 0.001% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 2719 (3.44, 3.44, 66.51 ppm): 2 diagonal assignments: HA VAL 62 - HA VAL 62 (0.95) kept HA VAL 40 - HA VAL 40 (0.28) kept Peak 2720 (3.45, 0.89, 25.09 ppm): 24 chemical-shift based assignments, quality = 0.173, support = 4.14, residual support = 49.6: O HA VAL 40 - QG2 VAL 40 2.60 +/- 0.42 43.762% * 88.9723% (0.17 10.0 1.00 4.17 50.01) = 99.253% kept T HA VAL 80 - HG3 LYS+ 117 16.87 +/- 5.39 2.995% * 3.8228% (0.74 1.0 10.00 0.02 0.02) = 0.292% kept T HA VAL 80 - QG2 VAL 40 10.95 +/- 4.59 5.177% * 0.8877% (0.17 1.0 10.00 0.02 0.02) = 0.117% kept T HA VAL 62 - QD1 LEU 17 14.60 +/- 3.92 5.113% * 0.5432% (0.11 1.0 10.00 0.02 0.02) = 0.071% HD3 PRO 31 - HG3 LYS+ 117 18.53 +/- 6.85 8.231% * 0.3200% (0.62 1.0 1.00 0.02 0.02) = 0.067% T HA VAL 40 - QD1 LEU 17 9.37 +/- 2.19 2.166% * 0.7481% (0.14 1.0 10.00 0.02 0.02) = 0.041% T HA VAL 80 - QD1 LEU 17 11.11 +/- 4.38 1.789% * 0.7464% (0.14 1.0 10.00 0.02 0.02) = 0.034% T HA ILE 48 - HG3 LYS+ 117 19.21 +/- 5.85 0.656% * 1.4379% (0.28 1.0 10.00 0.02 0.02) = 0.024% HD3 PRO 31 - QD1 LEU 90 13.85 +/- 4.62 6.720% * 0.1208% (0.23 1.0 1.00 0.02 0.02) = 0.021% T HA ILE 48 - QD1 LEU 17 12.81 +/- 3.44 1.997% * 0.2808% (0.05 1.0 10.00 0.02 0.02) = 0.014% HA VAL 62 - HG3 LYS+ 117 18.18 +/- 6.94 1.758% * 0.2782% (0.54 1.0 1.00 0.02 0.02) = 0.012% T HA ILE 48 - QG2 VAL 40 10.93 +/- 2.13 1.083% * 0.3339% (0.06 1.0 10.00 0.02 0.02) = 0.009% HD3 PRO 31 - QD1 LEU 17 9.07 +/- 3.03 4.382% * 0.0625% (0.12 1.0 1.00 0.02 0.02) = 0.007% HA VAL 62 - QG2 VAL 40 11.63 +/- 4.08 4.113% * 0.0646% (0.13 1.0 1.00 0.02 0.02) = 0.007% HA VAL 40 - HG3 LYS+ 117 17.96 +/- 5.98 0.616% * 0.3831% (0.74 1.0 1.00 0.02 0.02) = 0.006% HA VAL 62 - QD1 LEU 90 17.70 +/- 5.77 2.024% * 0.1050% (0.20 1.0 1.00 0.02 0.02) = 0.005% HA VAL 80 - QD1 LEU 90 11.64 +/- 4.42 1.424% * 0.1443% (0.28 1.0 1.00 0.02 0.02) = 0.005% HA VAL 40 - QD1 LEU 90 11.79 +/- 3.68 1.282% * 0.1446% (0.28 1.0 1.00 0.02 0.02) = 0.005% HA1 GLY 71 - QG2 VAL 40 15.72 +/- 5.47 1.996% * 0.0611% (0.12 1.0 1.00 0.02 0.02) = 0.003% HA1 GLY 71 - QD1 LEU 90 16.82 +/- 7.41 0.796% * 0.0993% (0.19 1.0 1.00 0.02 0.02) = 0.002% HA1 GLY 71 - HG3 LYS+ 117 18.71 +/- 3.66 0.217% * 0.2632% (0.51 1.0 1.00 0.02 0.02) = 0.001% HD3 PRO 31 - QG2 VAL 40 12.63 +/- 2.42 0.623% * 0.0743% (0.14 1.0 1.00 0.02 0.02) = 0.001% HA ILE 48 - QD1 LEU 90 16.74 +/- 4.65 0.584% * 0.0543% (0.11 1.0 1.00 0.02 0.02) = 0.001% HA1 GLY 71 - QD1 LEU 17 16.95 +/- 5.65 0.497% * 0.0514% (0.10 1.0 1.00 0.02 0.02) = 0.001% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 2721 (2.96, 1.42, 25.07 ppm): 8 chemical-shift based assignments, quality = 0.19, support = 1.1, residual support = 0.973: O HE3 LYS+ 113 - HG3 LYS+ 113 3.34 +/- 0.53 73.416% * 80.6341% (0.19 10.0 1.00 0.98) = 96.329% kept HA1 GLY 58 - HG3 LYS+ 60 6.61 +/- 1.09 12.198% * 18.3395% (0.12 1.0 3.67 0.78) = 3.640% kept HA1 GLY 58 - HG3 LYS+ 113 18.12 +/- 6.65 2.124% * 0.3656% (0.44 1.0 0.02 0.02) = 0.013% HB2 PHE 21 - HG3 LYS+ 113 17.49 +/- 3.88 1.134% * 0.3403% (0.41 1.0 0.02 0.02) = 0.006% HB2 PHE 21 - HG3 LYS+ 60 12.54 +/- 2.62 2.753% * 0.0931% (0.11 1.0 0.02 0.02) = 0.004% HE2 LYS+ 117 - HG3 LYS+ 113 15.90 +/- 2.33 1.167% * 0.1440% (0.17 1.0 0.02 0.02) = 0.003% HE3 LYS+ 113 - HG3 LYS+ 60 18.48 +/- 8.23 3.405% * 0.0441% (0.05 1.0 0.02 0.02) = 0.002% HE2 LYS+ 117 - HG3 LYS+ 60 20.32 +/- 7.91 3.803% * 0.0394% (0.05 1.0 0.02 0.02) = 0.002% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 2722 (2.92, 1.34, 25.00 ppm): 6 chemical-shift based assignments, quality = 0.131, support = 2.53, residual support = 66.8: O HE3 LYS+ 81 - HG3 LYS+ 81 2.79 +/- 0.45 94.178% * 95.9711% (0.13 10.0 1.00 2.53 66.79) = 99.954% kept T HE3 LYS+ 60 - HG3 LYS+ 81 21.05 +/- 6.93 1.304% * 2.1359% (0.29 1.0 10.00 0.02 0.02) = 0.031% T HB2 HIS+ 98 - HG3 LYS+ 81 19.75 +/- 5.18 0.581% * 1.4704% (0.20 1.0 10.00 0.02 0.02) = 0.009% HA1 GLY 58 - HG3 LYS+ 81 19.00 +/- 7.26 2.264% * 0.1357% (0.18 1.0 1.00 0.02 0.02) = 0.003% HB2 CYS 121 - HG3 LYS+ 81 15.31 +/- 2.55 0.860% * 0.2066% (0.28 1.0 1.00 0.02 0.02) = 0.002% HB3 ASN 57 - HG3 LYS+ 81 20.03 +/- 7.80 0.813% * 0.0803% (0.11 1.0 1.00 0.02 0.02) = 0.001% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 2723 (2.90, 1.29, 24.93 ppm): 12 chemical-shift based assignments, quality = 0.546, support = 2.76, residual support = 66.8: O HE3 LYS+ 81 - HG2 LYS+ 81 2.77 +/- 0.52 85.713% * 99.1448% (0.55 10.0 2.76 66.79) = 99.987% kept HE3 LYS+ 81 - HG2 LYS+ 32 18.41 +/- 6.29 1.904% * 0.1087% (0.60 1.0 0.02 0.02) = 0.002% HA1 GLY 58 - HG2 LYS+ 81 19.13 +/- 6.97 2.962% * 0.0670% (0.37 1.0 0.02 0.02) = 0.002% HB2 HIS+ 98 - HG2 LYS+ 32 13.04 +/- 3.20 1.761% * 0.0977% (0.54 1.0 0.02 0.02) = 0.002% HB3 ASN 57 - HG2 LYS+ 81 20.00 +/- 7.69 1.147% * 0.0991% (0.55 1.0 0.02 0.02) = 0.001% HB3 ASN 57 - HG2 LYS+ 32 17.27 +/- 3.66 0.794% * 0.1087% (0.60 1.0 0.02 0.02) = 0.001% HA1 GLY 58 - HG2 LYS+ 32 14.85 +/- 3.18 1.054% * 0.0734% (0.40 1.0 0.02 0.02) = 0.001% HB2 HIS+ 98 - HG2 LYS+ 81 19.90 +/- 5.19 0.802% * 0.0891% (0.49 1.0 0.02 0.02) = 0.001% HB2 CYS 121 - HG2 LYS+ 81 15.24 +/- 2.64 1.039% * 0.0563% (0.31 1.0 0.02 0.02) = 0.001% HB2 CYS 121 - HG2 LYS+ 32 16.16 +/- 4.88 0.936% * 0.0617% (0.34 1.0 0.02 0.02) = 0.001% HE3 LYS+ 60 - HG2 LYS+ 81 21.24 +/- 6.82 1.263% * 0.0445% (0.25 1.0 0.02 0.02) = 0.001% HE3 LYS+ 60 - HG2 LYS+ 32 18.28 +/- 4.11 0.625% * 0.0489% (0.27 1.0 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 2727 (2.06, 3.43, 66.46 ppm): 30 chemical-shift based assignments, quality = 0.842, support = 2.3, residual support = 39.8: O HB VAL 62 - HA VAL 62 2.54 +/- 0.31 42.945% * 88.1214% (0.85 10.0 2.31 40.31) = 98.456% kept HG3 GLU- 64 - HA VAL 62 5.96 +/- 1.75 8.691% * 4.3514% (0.41 1.0 2.07 4.10) = 0.984% kept HG2 GLU- 64 - HA VAL 62 6.70 +/- 1.96 9.106% * 1.0872% (0.13 1.0 1.58 4.10) = 0.258% kept HG2 PRO 112 - HA VAL 62 13.20 +/- 5.93 1.319% * 4.3079% (0.67 1.0 1.24 1.78) = 0.148% kept HB2 GLU- 45 - HA VAL 62 8.72 +/- 4.14 3.239% * 1.5866% (0.63 1.0 0.48 9.59) = 0.134% kept HD3 LYS+ 110 - HA VAL 62 17.89 +/- 7.19 6.663% * 0.0265% (0.26 1.0 0.02 0.02) = 0.005% HB2 LYS+ 110 - HA VAL 62 16.77 +/- 6.61 5.169% * 0.0213% (0.20 1.0 0.02 0.02) = 0.003% HB ILE 101 - HA VAL 62 12.91 +/- 4.27 1.288% * 0.0797% (0.77 1.0 0.02 0.02) = 0.003% HA1 GLY 58 - HA VAL 62 9.38 +/- 2.64 6.380% * 0.0152% (0.15 1.0 0.02 0.02) = 0.003% HG3 PRO 86 - HA VAL 62 20.91 +/- 6.48 1.685% * 0.0392% (0.38 1.0 0.02 0.02) = 0.002% HB3 GLU- 75 - HA VAL 62 15.31 +/- 4.62 0.581% * 0.0810% (0.78 1.0 0.02 0.02) = 0.001% HB VAL 62 - HA VAL 40 12.11 +/- 4.35 1.941% * 0.0220% (0.21 1.0 0.02 0.02) = 0.001% HB3 LYS+ 110 - HA VAL 62 16.98 +/- 6.34 1.552% * 0.0213% (0.20 1.0 0.02 0.02) = 0.001% HB2 GLU- 45 - HA VAL 40 8.87 +/- 1.64 1.864% * 0.0163% (0.16 1.0 0.02 0.02) = 0.001% HB3 LYS+ 120 - HA VAL 62 17.29 +/- 4.60 0.317% * 0.0618% (0.60 1.0 0.02 0.02) = 0.001% HB3 GLU- 75 - HA VAL 40 13.32 +/- 3.54 0.769% * 0.0202% (0.19 1.0 0.02 0.02) = 0.000% HG3 GLU- 64 - HA VAL 40 13.40 +/- 3.69 1.051% * 0.0105% (0.10 1.0 0.02 0.02) = 0.000% HB ILE 101 - HA VAL 40 14.75 +/- 3.61 0.525% * 0.0199% (0.19 1.0 0.02 0.02) = 0.000% HG3 PRO 86 - HA VAL 40 15.44 +/- 5.73 0.960% * 0.0098% (0.09 1.0 0.02 0.02) = 0.000% HB3 LYS+ 120 - HA VAL 40 16.43 +/- 4.88 0.522% * 0.0154% (0.15 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - HA VAL 40 15.17 +/- 3.64 0.347% * 0.0173% (0.17 1.0 0.02 0.02) = 0.000% HB3 PRO 35 - HA VAL 62 19.94 +/- 4.49 0.255% * 0.0184% (0.18 1.0 0.02 0.02) = 0.000% HB3 PRO 35 - HA VAL 40 10.81 +/- 1.80 1.022% * 0.0046% (0.04 1.0 0.02 0.02) = 0.000% HG2 GLU- 64 - HA VAL 40 13.75 +/- 3.88 0.845% * 0.0034% (0.03 1.0 0.02 0.02) = 0.000% HB VAL 125 - HA VAL 62 23.31 +/- 5.49 0.119% * 0.0167% (0.16 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HA VAL 40 13.65 +/- 2.66 0.411% * 0.0038% (0.04 1.0 0.02 0.02) = 0.000% HD3 LYS+ 110 - HA VAL 40 20.94 +/- 3.71 0.102% * 0.0066% (0.06 1.0 0.02 0.02) = 0.000% HB2 LYS+ 110 - HA VAL 40 19.83 +/- 3.18 0.116% * 0.0053% (0.05 1.0 0.02 0.02) = 0.000% HB3 LYS+ 110 - HA VAL 40 19.83 +/- 3.34 0.115% * 0.0053% (0.05 1.0 0.02 0.02) = 0.000% HB VAL 125 - HA VAL 40 23.56 +/- 4.33 0.100% * 0.0042% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 2739 (1.67, 1.43, 24.98 ppm): 18 chemical-shift based assignments, quality = 0.79, support = 0.02, residual support = 0.02: T HB3 MET 126 - HG3 LYS+ 113 17.47 +/- 7.57 10.879% * 19.7363% (0.93 10.00 0.02 0.02) = 36.639% kept T HB ILE 100 - HG3 LYS+ 113 18.49 +/- 6.62 5.718% * 16.7064% (0.79 10.00 0.02 0.02) = 16.302% kept T HG3 ARG+ 84 - HG3 LYS+ 113 18.04 +/- 5.62 4.177% * 20.6792% (0.97 10.00 0.02 0.02) = 14.741% kept T HG3 ARG+ 84 - HG3 LYS+ 60 18.90 +/- 5.09 5.679% * 12.3694% (0.58 10.00 0.02 0.02) = 11.987% kept T HB3 MET 126 - HG3 LYS+ 60 25.64 +/- 6.83 1.910% * 11.8054% (0.56 10.00 0.02 0.02) = 3.848% kept T HB3 ARG+ 22 - HG3 LYS+ 60 15.23 +/- 3.47 5.661% * 3.1119% (0.15 10.00 0.02 0.02) = 3.006% kept HB3 LYS+ 66 - HG3 LYS+ 113 13.93 +/- 3.96 8.420% * 1.5945% (0.75 1.00 0.02 0.02) = 2.291% kept HD3 LYS+ 55 - HG3 LYS+ 60 11.44 +/- 4.14 12.542% * 1.0424% (0.49 1.00 0.02 0.02) = 2.231% kept HB ILE 100 - HG3 LYS+ 60 13.56 +/- 4.54 11.555% * 0.9993% (0.47 1.00 0.02 0.02) = 1.970% kept HB3 LYS+ 66 - HG3 LYS+ 60 12.16 +/- 4.86 11.964% * 0.9537% (0.45 1.00 0.02 0.02) = 1.947% kept HD3 LYS+ 55 - HG3 LYS+ 113 21.38 +/- 6.94 3.592% * 1.7427% (0.82 1.00 0.02 0.02) = 1.068% kept HB3 LYS+ 81 - HG3 LYS+ 113 20.73 +/- 4.88 2.317% * 2.0817% (0.98 1.00 0.02 0.02) = 0.823% kept HB3 MET 97 - HG3 LYS+ 60 17.01 +/- 3.68 4.040% * 1.1192% (0.53 1.00 0.02 0.02) = 0.772% kept HB3 LYS+ 81 - HG3 LYS+ 60 20.08 +/- 6.28 3.288% * 1.2452% (0.59 1.00 0.02 0.02) = 0.699% kept HB3 MET 97 - HG3 LYS+ 113 18.94 +/- 2.72 2.069% * 1.8711% (0.88 1.00 0.02 0.02) = 0.661% kept HG13 ILE 19 - HG3 LYS+ 113 20.17 +/- 3.47 1.844% * 1.5150% (0.71 1.00 0.02 0.02) = 0.477% kept HG13 ILE 19 - HG3 LYS+ 60 17.44 +/- 2.65 2.313% * 0.9062% (0.43 1.00 0.02 0.02) = 0.358% kept HB3 ARG+ 22 - HG3 LYS+ 113 19.28 +/- 3.94 2.031% * 0.5202% (0.24 1.00 0.02 0.02) = 0.180% kept Distance limit 2.40 A violated in 18 structures by 3.85 A, eliminated. Peak unassigned. Peak 2763 (1.43, 1.43, 24.98 ppm): 2 diagonal assignments: HG3 LYS+ 113 - HG3 LYS+ 113 (0.95) kept HG3 LYS+ 60 - HG3 LYS+ 60 (0.11) kept Peak 2776 (1.15, 1.46, 25.00 ppm): 14 chemical-shift based assignments, quality = 0.853, support = 3.45, residual support = 17.3: HG3 PRO 59 - HG3 LYS+ 60 3.10 +/- 0.30 59.487% * 95.7732% (0.86 3.46 17.34) = 99.714% kept HD3 LYS+ 111 - HG3 LYS+ 113 9.01 +/- 2.32 8.218% * 0.7563% (0.14 0.17 0.02) = 0.109% kept HB2 LEU 74 - HG3 LYS+ 60 14.52 +/- 5.52 7.548% * 0.6114% (0.25 0.08 0.02) = 0.081% QB ALA 33 - HG3 LYS+ 113 17.84 +/- 4.79 8.011% * 0.2823% (0.44 0.02 0.02) = 0.040% HD3 LYS+ 111 - HG3 LYS+ 60 18.31 +/- 6.46 3.952% * 0.1774% (0.27 0.02 0.02) = 0.012% QG2 THR 106 - HG3 LYS+ 60 16.44 +/- 4.10 1.439% * 0.3358% (0.52 0.02 0.02) = 0.008% HB2 LEU 43 - HG3 LYS+ 60 13.82 +/- 2.83 0.957% * 0.4129% (0.64 0.02 0.02) = 0.007% QG2 THR 106 - HG3 LYS+ 113 12.52 +/- 3.45 2.305% * 0.1656% (0.26 0.02 0.02) = 0.007% HB2 LEU 74 - HG3 LYS+ 113 13.05 +/- 3.59 4.004% * 0.0785% (0.12 0.02 0.02) = 0.005% QB ALA 33 - HG3 LYS+ 60 17.56 +/- 3.01 0.473% * 0.5724% (0.88 0.02 0.02) = 0.005% HG3 PRO 59 - HG3 LYS+ 113 17.82 +/- 7.03 0.903% * 0.2730% (0.42 0.02 0.02) = 0.004% HG3 LYS+ 32 - HG3 LYS+ 60 17.19 +/- 3.92 0.738% * 0.2395% (0.37 0.02 0.02) = 0.003% HG3 LYS+ 32 - HG3 LYS+ 113 18.56 +/- 5.43 1.328% * 0.1181% (0.18 0.02 0.02) = 0.003% HB2 LEU 43 - HG3 LYS+ 113 17.65 +/- 4.19 0.638% * 0.2036% (0.31 0.02 0.02) = 0.002% Distance limit 3.07 A violated in 0 structures by 0.14 A, kept. Peak 2783 (1.04, 1.03, 24.97 ppm): 1 diagonal assignment: HG3 LYS+ 20 - HG3 LYS+ 20 (0.96) kept Peak 2798 (0.87, 0.86, 25.07 ppm): 2 diagonal assignments: QD1 LEU 90 - QD1 LEU 90 (0.94) kept HG2 LYS+ 117 - HG2 LYS+ 117 (0.06) kept Peak 2813 (0.42, 3.44, 66.50 ppm): 4 chemical-shift based assignments, quality = 0.424, support = 4.63, residual support = 19.6: T QD1 ILE 48 - HA VAL 62 4.35 +/- 3.44 49.985% * 92.4207% (0.42 10.00 4.76 19.59) = 96.176% kept HG12 ILE 48 - HA VAL 62 6.14 +/- 4.12 24.604% * 7.2225% (0.42 1.00 1.56 19.59) = 3.700% kept T QD1 ILE 48 - HA VAL 40 8.15 +/- 2.45 17.685% * 0.3244% (0.15 10.00 0.02 0.02) = 0.119% kept HG12 ILE 48 - HA VAL 40 10.32 +/- 3.03 7.726% * 0.0324% (0.15 1.00 0.02 0.02) = 0.005% Distance limit 4.18 A violated in 1 structures by 0.42 A, kept. Peak 2824 (8.52, 0.93, 24.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2826 (4.59, 1.48, 24.80 ppm): 8 chemical-shift based assignments, quality = 0.217, support = 3.75, residual support = 42.0: O HA LYS+ 72 - HG3 LYS+ 72 2.84 +/- 0.58 76.346% * 99.6643% (0.22 10.0 3.75 42.05) = 99.992% kept HA LYS+ 55 - HG3 LYS+ 60 12.09 +/- 3.55 16.461% * 0.0120% (0.03 1.0 0.02 0.02) = 0.003% HA LYS+ 78 - HG3 LYS+ 60 18.29 +/- 6.74 2.757% * 0.0473% (0.10 1.0 0.02 0.02) = 0.002% HA LYS+ 72 - HG3 LYS+ 60 18.05 +/- 6.94 1.365% * 0.0773% (0.17 1.0 0.02 0.02) = 0.001% HA LYS+ 78 - HG3 LYS+ 72 14.10 +/- 2.77 1.346% * 0.0610% (0.13 1.0 0.02 0.02) = 0.001% HA ASP- 25 - HG3 LYS+ 60 16.49 +/- 3.93 0.717% * 0.0535% (0.12 1.0 0.02 0.02) = 0.001% HA ASP- 25 - HG3 LYS+ 72 23.77 +/- 6.34 0.535% * 0.0691% (0.15 1.0 0.02 0.02) = 0.000% HA LYS+ 55 - HG3 LYS+ 72 22.77 +/- 6.72 0.473% * 0.0155% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 2827 (4.54, 0.93, 24.69 ppm): 10 chemical-shift based assignments, quality = 0.202, support = 5.59, residual support = 122.3: HA LEU 17 - QD1 LEU 17 2.72 +/- 0.71 59.970% * 96.4202% (0.20 5.60 122.45) = 99.846% kept HA LEU 17 - QG2 VAL 40 11.04 +/- 2.40 2.626% * 1.9395% (0.26 0.09 0.02) = 0.088% HA LYS+ 78 - QG2 VAL 40 13.03 +/- 5.94 19.587% * 0.0822% (0.05 0.02 0.02) = 0.028% HB THR 46 - QD1 LEU 17 10.44 +/- 3.63 10.280% * 0.0908% (0.05 0.02 0.02) = 0.016% HA ALA 103 - QG2 VAL 40 17.99 +/- 3.96 0.886% * 0.4208% (0.25 0.02 0.02) = 0.006% HB THR 46 - QG2 VAL 40 9.10 +/- 1.08 2.828% * 0.1170% (0.07 0.02 0.02) = 0.006% HA LYS+ 55 - QG2 VAL 40 15.63 +/- 3.35 0.716% * 0.3035% (0.18 0.02 0.02) = 0.004% HA LYS+ 78 - QD1 LEU 17 12.75 +/- 4.20 2.219% * 0.0638% (0.04 0.02 0.02) = 0.002% HA LYS+ 55 - QD1 LEU 17 17.42 +/- 4.15 0.532% * 0.2356% (0.14 0.02 0.02) = 0.002% HA ALA 103 - QD1 LEU 17 18.89 +/- 3.80 0.358% * 0.3266% (0.19 0.02 0.02) = 0.002% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 2828 (4.48, 1.13, 24.84 ppm): 9 chemical-shift based assignments, quality = 0.943, support = 3.42, residual support = 45.2: O HA LYS+ 32 - HG3 LYS+ 32 3.71 +/- 0.31 64.069% * 99.5235% (0.94 10.0 3.42 45.22) = 99.978% kept HB THR 79 - HG3 LYS+ 32 15.82 +/- 6.06 18.577% * 0.0279% (0.26 1.0 0.02 0.02) = 0.008% HA CYS 123 - HG3 LYS+ 32 19.31 +/- 6.24 7.182% * 0.0609% (0.58 1.0 0.02 0.02) = 0.007% HA ILE 100 - HG3 LYS+ 32 16.14 +/- 3.05 1.482% * 0.0871% (0.83 1.0 0.02 0.02) = 0.002% HA MET 118 - HG3 LYS+ 32 17.50 +/- 5.83 4.432% * 0.0199% (0.19 1.0 0.02 0.02) = 0.001% HA SER 77 - HG3 LYS+ 32 16.50 +/- 4.33 1.231% * 0.0609% (0.58 1.0 0.02 0.02) = 0.001% HA GLU- 50 - HG3 LYS+ 32 14.88 +/- 2.86 1.974% * 0.0343% (0.32 1.0 0.02 0.02) = 0.001% HA GLN 102 - HG3 LYS+ 32 19.44 +/- 3.25 0.670% * 0.0871% (0.83 1.0 0.02 0.02) = 0.001% HA MET 126 - HG3 LYS+ 32 26.00 +/- 6.73 0.381% * 0.0984% (0.93 1.0 0.02 0.02) = 0.001% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 2829 (3.13, 1.50, 24.80 ppm): 7 chemical-shift based assignments, quality = 0.405, support = 2.11, residual support = 42.0: O T HE3 LYS+ 72 - HG3 LYS+ 72 2.99 +/- 0.61 91.456% * 97.6814% (0.41 10.0 10.00 2.11 42.05) = 99.951% kept T HE3 LYS+ 108 - HG3 LYS+ 72 19.38 +/- 6.50 2.768% * 0.9660% (0.40 1.0 10.00 0.02 0.02) = 0.030% T HE3 LYS+ 117 - HG3 LYS+ 72 17.55 +/- 4.20 1.361% * 0.9660% (0.40 1.0 10.00 0.02 0.02) = 0.015% T HA1 GLY 58 - HG3 LYS+ 72 19.51 +/- 5.67 0.959% * 0.2608% (0.11 1.0 10.00 0.02 0.02) = 0.003% HB3 ASP- 25 - HG3 LYS+ 72 22.62 +/- 6.43 1.592% * 0.0442% (0.18 1.0 1.00 0.02 0.02) = 0.001% HB3 HIS+ 98 - HG3 LYS+ 72 20.47 +/- 6.21 1.004% * 0.0480% (0.20 1.0 1.00 0.02 0.02) = 0.001% HD2 ARG+ 53 - HG3 LYS+ 72 21.34 +/- 6.29 0.861% * 0.0336% (0.14 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 2830 (2.81, 1.12, 24.83 ppm): 7 chemical-shift based assignments, quality = 0.871, support = 2.79, residual support = 45.2: O HE3 LYS+ 32 - HG3 LYS+ 32 3.07 +/- 0.69 80.232% * 99.5237% (0.87 10.0 2.79 45.22) = 99.978% kept HB3 ASN 89 - HG3 LYS+ 32 16.03 +/- 5.64 6.200% * 0.1015% (0.89 1.0 0.02 0.02) = 0.008% HE3 LYS+ 111 - HG3 LYS+ 32 19.22 +/- 6.21 5.842% * 0.1052% (0.92 1.0 0.02 0.02) = 0.008% HA2 GLY 58 - HG3 LYS+ 32 15.13 +/- 3.20 1.793% * 0.0971% (0.85 1.0 0.02 0.02) = 0.002% HB3 ASN 119 - HG3 LYS+ 32 16.03 +/- 5.56 2.450% * 0.0596% (0.52 1.0 0.02 0.02) = 0.002% HA1 GLY 58 - HG3 LYS+ 32 14.81 +/- 3.03 1.615% * 0.0895% (0.78 1.0 0.02 0.02) = 0.002% HB2 ASN 119 - HG3 LYS+ 32 15.89 +/- 5.46 1.868% * 0.0234% (0.21 1.0 0.02 0.02) = 0.001% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 2834 (1.57, 1.28, 24.86 ppm): 22 chemical-shift based assignments, quality = 0.52, support = 3.27, residual support = 55.2: O HD3 LYS+ 81 - HG2 LYS+ 81 2.73 +/- 0.25 24.147% * 45.6124% (0.65 10.0 1.00 1.72 66.79) = 46.253% kept O T HB3 LYS+ 32 - HG2 LYS+ 32 2.76 +/- 0.19 23.529% * 40.7895% (0.50 10.0 10.00 4.92 45.22) = 40.305% kept O HD3 LYS+ 32 - HG2 LYS+ 32 2.70 +/- 0.29 25.556% * 12.4782% (0.15 10.0 1.00 3.71 45.22) = 13.392% kept HB ILE 19 - HG2 LYS+ 32 7.03 +/- 1.73 3.934% * 0.0609% (0.74 1.0 1.00 0.02 3.09) = 0.010% T HB3 LYS+ 32 - HG2 LYS+ 81 17.29 +/- 6.42 0.484% * 0.4114% (0.50 1.0 10.00 0.02 0.02) = 0.008% QB ALA 42 - HG2 LYS+ 81 12.91 +/- 6.02 5.433% * 0.0360% (0.44 1.0 1.00 0.02 0.02) = 0.008% HG12 ILE 29 - HG2 LYS+ 81 17.73 +/- 6.35 3.249% * 0.0360% (0.44 1.0 1.00 0.02 0.02) = 0.005% HG LEU 17 - HG2 LYS+ 32 9.63 +/- 2.45 1.206% * 0.0596% (0.73 1.0 1.00 0.02 0.11) = 0.003% QB ALA 42 - HG2 LYS+ 32 9.22 +/- 2.67 1.883% * 0.0357% (0.44 1.0 1.00 0.02 0.02) = 0.003% HG13 ILE 29 - HG2 LYS+ 81 18.14 +/- 6.13 1.835% * 0.0239% (0.29 1.0 1.00 0.02 0.02) = 0.002% HD3 LYS+ 81 - HG2 LYS+ 32 17.66 +/- 6.52 0.803% * 0.0527% (0.64 1.0 1.00 0.02 0.02) = 0.002% HB ILE 19 - HG2 LYS+ 81 16.29 +/- 5.88 0.540% * 0.0614% (0.75 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 32 - HG2 LYS+ 81 16.82 +/- 6.44 2.596% * 0.0126% (0.15 1.0 1.00 0.02 0.02) = 0.001% HG12 ILE 29 - HG2 LYS+ 32 8.79 +/- 1.36 0.885% * 0.0357% (0.44 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 90 - HG2 LYS+ 81 15.79 +/- 5.94 1.015% * 0.0310% (0.38 1.0 1.00 0.02 0.02) = 0.001% HG LEU 17 - HG2 LYS+ 81 15.72 +/- 6.14 0.436% * 0.0602% (0.73 1.0 1.00 0.02 0.02) = 0.001% HG13 ILE 29 - HG2 LYS+ 32 8.97 +/- 1.26 0.919% * 0.0237% (0.29 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 90 - HG2 LYS+ 32 14.33 +/- 4.70 0.654% * 0.0307% (0.37 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 60 - HG2 LYS+ 81 20.96 +/- 7.14 0.246% * 0.0570% (0.70 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 60 - HG2 LYS+ 32 17.79 +/- 4.08 0.170% * 0.0565% (0.69 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 24 - HG2 LYS+ 81 19.71 +/- 6.25 0.303% * 0.0177% (0.22 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 24 - HG2 LYS+ 32 14.85 +/- 1.49 0.176% * 0.0175% (0.21 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 2839 (1.27, 1.13, 24.80 ppm): 6 chemical-shift based assignments, quality = 0.974, support = 4.31, residual support = 45.2: O HG2 LYS+ 32 - HG3 LYS+ 32 1.75 +/- 0.00 97.061% * 99.6671% (0.97 10.0 4.31 45.22) = 99.997% kept HG2 LYS+ 81 - HG3 LYS+ 32 17.03 +/- 6.48 1.659% * 0.0912% (0.89 1.0 0.02 0.02) = 0.002% HB3 LEU 74 - HG3 LYS+ 32 15.13 +/- 4.87 0.681% * 0.1008% (0.98 1.0 0.02 0.02) = 0.001% HG13 ILE 101 - HG3 LYS+ 32 15.10 +/- 3.15 0.280% * 0.0849% (0.83 1.0 0.02 0.02) = 0.000% HB2 LYS+ 55 - HG3 LYS+ 32 17.96 +/- 4.04 0.179% * 0.0382% (0.37 1.0 0.02 0.02) = 0.000% QB ALA 103 - HG3 LYS+ 32 17.91 +/- 3.14 0.139% * 0.0178% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 2840 (1.13, 1.13, 24.80 ppm): 1 diagonal assignment: HG3 LYS+ 32 - HG3 LYS+ 32 (0.96) kept Peak 2843 (8.73, 0.90, 24.44 ppm): 4 chemical-shift based assignments, quality = 0.156, support = 4.48, residual support = 50.0: HN VAL 40 - QG2 VAL 40 2.14 +/- 0.56 95.437% * 98.0232% (0.16 4.48 50.01) = 99.977% kept HN ILE 101 - QG2 VAL 40 13.59 +/- 2.94 1.088% * 0.8891% (0.32 0.02 0.02) = 0.010% HN GLU- 56 - QG2 VAL 40 15.00 +/- 3.32 0.805% * 0.9234% (0.33 0.02 0.02) = 0.008% HN VAL 62 - QG2 VAL 40 11.48 +/- 3.42 2.670% * 0.1642% (0.06 0.02 0.02) = 0.005% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 2844 (6.75, 0.90, 24.46 ppm): 2 chemical-shift based assignments, quality = 0.367, support = 0.02, residual support = 0.61: QE TYR 83 - QG2 VAL 40 9.76 +/- 4.06 59.206% * 43.3726% (0.32 0.02 1.14) = 52.643% kept HZ3 TRP 51 - QG2 VAL 40 12.67 +/- 3.17 40.794% * 56.6274% (0.42 0.02 0.02) = 47.357% kept Distance limit 4.11 A violated in 17 structures by 4.49 A, eliminated. Peak unassigned. Peak 2845 (3.45, 0.89, 24.48 ppm): 6 chemical-shift based assignments, quality = 0.457, support = 4.17, residual support = 49.9: O HA VAL 40 - QG2 VAL 40 2.60 +/- 0.42 77.391% * 98.2424% (0.46 10.0 1.00 4.17 50.01) = 99.861% kept T HA VAL 80 - QG2 VAL 40 10.95 +/- 4.59 8.907% * 0.9587% (0.45 1.0 10.00 0.02 0.02) = 0.112% kept T HA ILE 48 - QG2 VAL 40 10.93 +/- 2.13 1.896% * 0.5880% (0.27 1.0 10.00 0.02 0.02) = 0.015% HA VAL 62 - QG2 VAL 40 11.63 +/- 4.08 7.099% * 0.0931% (0.43 1.0 1.00 0.02 0.02) = 0.009% HA1 GLY 71 - QG2 VAL 40 15.72 +/- 5.47 3.633% * 0.0506% (0.24 1.0 1.00 0.02 0.02) = 0.002% HD3 PRO 31 - QG2 VAL 40 12.63 +/- 2.42 1.075% * 0.0672% (0.31 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 2846 (2.49, 0.90, 24.47 ppm): 8 chemical-shift based assignments, quality = 0.444, support = 4.22, residual support = 50.0: O HB VAL 40 - QG2 VAL 40 2.12 +/- 0.02 87.782% * 99.5792% (0.44 10.0 4.22 50.01) = 99.991% kept HG3 PRO 35 - QG2 VAL 40 9.18 +/- 1.71 2.842% * 0.0976% (0.44 1.0 0.02 0.02) = 0.003% HG3 MET 118 - QG2 VAL 40 16.14 +/- 5.51 1.927% * 0.0976% (0.44 1.0 0.02 0.02) = 0.002% HB3 PRO 35 - QG2 VAL 40 8.61 +/- 1.96 3.683% * 0.0409% (0.18 1.0 0.02 0.02) = 0.002% HA1 GLY 58 - QG2 VAL 40 12.94 +/- 2.38 0.591% * 0.0878% (0.39 1.0 0.02 0.02) = 0.001% HG3 GLU- 45 - QG2 VAL 40 8.72 +/- 1.59 1.771% * 0.0222% (0.10 1.0 0.02 0.02) = 0.000% HB3 PRO 59 - QG2 VAL 40 13.66 +/- 4.00 0.892% * 0.0340% (0.15 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - QG2 VAL 40 13.95 +/- 3.25 0.513% * 0.0408% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 2847 (1.48, 3.43, 65.83 ppm): 8 chemical-shift based assignments, quality = 0.295, support = 5.42, residual support = 179.5: O HG13 ILE 48 - HA ILE 48 3.15 +/- 0.56 70.157% * 99.2348% (0.29 10.0 5.43 179.57) = 99.949% kept HB3 LYS+ 44 - HA ILE 48 7.63 +/- 1.37 8.256% * 0.1967% (0.58 1.0 0.02 0.02) = 0.023% HB3 LEU 67 - HA ILE 48 14.51 +/- 3.61 5.431% * 0.1632% (0.48 1.0 0.02 0.02) = 0.013% HG2 PRO 59 - HA ILE 48 10.02 +/- 2.61 7.324% * 0.0629% (0.19 1.0 0.02 0.02) = 0.007% HG3 LYS+ 60 - HA ILE 48 9.15 +/- 2.47 6.107% * 0.0629% (0.19 1.0 0.02 3.82) = 0.006% QB ALA 70 - HA ILE 48 18.28 +/- 3.03 0.662% * 0.1929% (0.57 1.0 0.02 0.02) = 0.002% HD3 LYS+ 108 - HA ILE 48 18.44 +/- 5.10 1.513% * 0.0508% (0.15 1.0 0.02 0.02) = 0.001% HB2 LYS+ 72 - HA ILE 48 18.99 +/- 3.18 0.550% * 0.0357% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 2848 (1.42, 0.87, 24.40 ppm): 12 chemical-shift based assignments, quality = 0.0868, support = 1.82, residual support = 4.78: QG2 THR 38 - QG2 VAL 40 4.31 +/- 1.49 27.844% * 47.8496% (0.09 2.24 4.92) = 59.226% kept HD3 LYS+ 44 - QG2 VAL 40 5.95 +/- 2.25 17.996% * 32.8574% (0.09 1.42 7.04) = 26.286% kept QB ALA 37 - QG2 VAL 40 5.56 +/- 1.79 19.728% * 15.9050% (0.08 0.86 0.13) = 13.948% kept QB ALA 91 - QG2 VAL 40 10.64 +/- 2.63 6.753% * 0.4466% (0.09 0.02 0.02) = 0.134% kept HD3 LYS+ 20 - QG2 VAL 40 11.55 +/- 2.56 3.085% * 0.8185% (0.02 0.14 0.02) = 0.112% kept QB ALA 93 - QG2 VAL 40 10.49 +/- 2.84 8.390% * 0.2620% (0.05 0.02 0.02) = 0.098% HG LEU 90 - QG2 VAL 40 11.85 +/- 3.43 7.837% * 0.2252% (0.05 0.02 0.02) = 0.078% HG LEU 67 - QG2 VAL 40 12.28 +/- 2.88 2.975% * 0.2807% (0.06 0.02 0.02) = 0.037% HG3 LYS+ 55 - QG2 VAL 40 14.81 +/- 3.20 1.895% * 0.3705% (0.08 0.02 0.02) = 0.031% HG13 ILE 100 - QG2 VAL 40 14.03 +/- 3.30 1.659% * 0.2620% (0.05 0.02 0.02) = 0.019% HD3 LYS+ 113 - QG2 VAL 40 16.89 +/- 4.21 0.965% * 0.3865% (0.08 0.02 0.02) = 0.017% HG3 LYS+ 113 - QG2 VAL 40 16.69 +/- 3.88 0.871% * 0.3360% (0.07 0.02 0.02) = 0.013% Distance limit 4.82 A violated in 1 structures by 0.13 A, kept. Peak 2851 (0.72, 3.43, 65.93 ppm): 7 chemical-shift based assignments, quality = 0.272, support = 7.37, residual support = 179.2: O QG2 ILE 48 - HA ILE 48 2.38 +/- 0.34 77.452% * 98.3718% (0.27 10.0 7.39 179.57) = 99.769% kept QG2 ILE 101 - HA ILE 48 8.71 +/- 3.28 14.521% * 1.1617% (0.27 1.0 0.24 0.10) = 0.221% kept QG1 VAL 40 - HA ILE 48 10.30 +/- 2.40 4.073% * 0.1058% (0.29 1.0 0.02 0.02) = 0.006% HG3 LYS+ 66 - HA ILE 48 12.09 +/- 3.60 1.774% * 0.0568% (0.16 1.0 0.02 0.02) = 0.001% QD1 ILE 68 - HA ILE 48 13.34 +/- 2.51 0.759% * 0.1015% (0.28 1.0 0.02 0.02) = 0.001% QG2 THR 96 - HA ILE 48 12.93 +/- 3.18 0.958% * 0.0769% (0.21 1.0 0.02 0.02) = 0.001% HG LEU 74 - HA ILE 48 15.69 +/- 3.10 0.463% * 0.1256% (0.35 1.0 0.02 0.02) = 0.001% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 2852 (9.38, 4.09, 65.46 ppm): 1 chemical-shift based assignment, quality = 0.477, support = 3.94, residual support = 31.8: O HN THR 24 - HA THR 24 2.86 +/- 0.06 100.000% *100.0000% (0.48 10.0 3.94 31.78) = 100.000% kept Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 2853 (4.98, 3.54, 65.41 ppm): 6 chemical-shift based assignments, quality = 0.746, support = 2.71, residual support = 18.2: O HA SER 69 - HB2 SER 69 2.58 +/- 0.29 80.142% * 92.6215% (0.75 10.0 2.71 18.34) = 98.604% kept HA ILE 68 - HB2 SER 69 4.88 +/- 0.41 14.620% * 7.1700% (0.36 1.0 3.19 10.99) = 1.392% kept HA MET 97 - HB2 SER 69 17.70 +/- 5.56 2.452% * 0.0870% (0.71 1.0 0.02 0.02) = 0.003% HA HIS+ 98 - HB2 SER 69 16.95 +/- 5.72 1.771% * 0.0199% (0.16 1.0 0.02 0.02) = 0.000% HA PRO 31 - HB2 SER 69 18.28 +/- 5.44 0.626% * 0.0528% (0.43 1.0 0.02 0.02) = 0.000% HA ALA 33 - HB2 SER 69 19.02 +/- 4.85 0.389% * 0.0488% (0.40 1.0 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 2854 (4.44, 4.09, 65.50 ppm): 7 chemical-shift based assignments, quality = 0.922, support = 2.0, residual support = 31.8: O HB THR 24 - HA THR 24 2.44 +/- 0.07 96.374% * 99.6920% (0.92 10.0 2.00 31.78) = 99.998% kept HA LYS+ 66 - HA THR 24 18.20 +/- 4.73 1.466% * 0.0503% (0.47 1.0 0.02 0.02) = 0.001% HA GLU- 50 - HA THR 24 12.97 +/- 2.76 1.234% * 0.0463% (0.43 1.0 0.02 0.02) = 0.001% HA LYS+ 111 - HA THR 24 20.30 +/- 6.30 0.495% * 0.0977% (0.90 1.0 0.02 0.02) = 0.001% HA MET 118 - HA THR 24 24.81 +/- 5.63 0.194% * 0.0668% (0.62 1.0 0.02 0.02) = 0.000% HA PRO 86 - HA THR 24 24.00 +/- 3.96 0.149% * 0.0181% (0.17 1.0 0.02 0.02) = 0.000% HA HIS+ 14 - HA THR 24 25.96 +/- 2.28 0.089% * 0.0287% (0.27 1.0 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 2855 (4.25, 4.10, 65.55 ppm): 22 chemical-shift based assignments, quality = 0.588, support = 0.144, residual support = 0.0322: HD3 PRO 59 - HA THR 24 13.44 +/- 4.28 8.171% * 16.5905% (0.22 0.37 0.02) = 25.635% kept HA ASN 76 - HA THR 24 20.25 +/- 7.06 4.080% * 19.2862% (0.85 0.11 0.02) = 14.881% kept HA PRO 59 - HA THR 24 14.47 +/- 4.04 4.551% * 17.1966% (0.88 0.10 0.02) = 14.799% kept HA GLU- 75 - HA THR 24 19.14 +/- 6.62 8.039% * 9.6641% (0.58 0.08 0.10) = 14.691% kept HA GLU- 54 - HA THR 24 13.63 +/- 5.26 11.497% * 2.8953% (0.72 0.02 0.02) = 6.295% kept HA GLU- 56 - HA THR 24 13.46 +/- 4.11 8.277% * 3.2427% (0.81 0.02 0.02) = 5.075% kept HA SER 49 - HA THR 24 12.87 +/- 3.68 9.346% * 1.9023% (0.47 0.02 0.02) = 3.362% kept HA LYS+ 108 - HA THR 24 20.04 +/- 7.77 4.488% * 2.8953% (0.72 0.02 0.02) = 2.457% kept HB3 SER 49 - HA THR 24 13.17 +/- 4.06 10.352% * 1.2067% (0.30 0.02 0.02) = 2.362% kept HA GLU- 107 - HA THR 24 20.11 +/- 7.62 3.277% * 3.3378% (0.83 0.02 0.02) = 2.068% kept HA ALA 42 - HA THR 24 19.34 +/- 2.94 3.387% * 2.1931% (0.55 0.02 0.02) = 1.404% kept HA ASN 119 - HA THR 24 23.50 +/- 4.66 1.913% * 3.3378% (0.83 0.02 0.02) = 1.208% kept HA GLU- 64 - HA THR 24 18.91 +/- 3.13 2.384% * 2.1931% (0.55 0.02 0.02) = 0.989% kept HA PRO 52 - HA THR 24 13.71 +/- 2.41 5.077% * 0.9016% (0.22 0.02 0.02) = 0.866% kept HA GLU- 18 - HA THR 24 19.25 +/- 0.86 2.066% * 1.7600% (0.44 0.02 0.02) = 0.687% kept HA GLU- 109 - HA THR 24 20.85 +/- 6.96 2.733% * 1.2334% (0.31 0.02 0.02) = 0.637% kept HA VAL 65 - HA THR 24 19.09 +/- 4.26 2.977% * 1.1160% (0.28 0.02 0.02) = 0.628% kept HA ALA 11 - HA THR 24 26.37 +/- 3.57 0.858% * 3.5442% (0.88 0.02 0.02) = 0.575% kept HA GLU- 10 - HA THR 24 26.47 +/- 3.35 0.832% * 2.8953% (0.72 0.02 0.02) = 0.455% kept HA VAL 94 - HA THR 24 19.41 +/- 1.66 2.541% * 0.8050% (0.20 0.02 0.02) = 0.387% kept HA ARG+ 84 - HA THR 24 21.00 +/- 4.50 1.772% * 0.9016% (0.22 0.02 0.02) = 0.302% kept HA SER 85 - HA THR 24 22.16 +/- 4.42 1.384% * 0.9016% (0.22 0.02 0.02) = 0.236% kept Distance limit 4.58 A violated in 14 structures by 2.67 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. Peak 2856 (4.09, 4.09, 65.48 ppm): 1 diagonal assignment: HA THR 24 - HA THR 24 (0.94) kept Peak 2857 (3.62, 3.63, 65.50 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2858 (3.54, 3.71, 65.41 ppm): 3 chemical-shift based assignments, quality = 0.65, support = 2.0, residual support = 18.3: O HB2 SER 69 - HB3 SER 69 1.75 +/- 0.00 93.115% * 99.7588% (0.65 10.0 2.00 18.34) = 99.990% kept HA1 GLY 26 - HB3 SER 69 20.40 +/- 7.99 6.676% * 0.1302% (0.85 1.0 0.02 0.02) = 0.009% HA LYS+ 44 - HB3 SER 69 16.84 +/- 3.90 0.209% * 0.1110% (0.72 1.0 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 2859 (3.55, 3.54, 65.47 ppm): 1 diagonal assignment: HB2 SER 69 - HB2 SER 69 (0.72) kept Peak 2860 (1.55, 4.09, 65.51 ppm): 9 chemical-shift based assignments, quality = 0.895, support = 3.24, residual support = 31.8: O T QG2 THR 24 - HA THR 24 3.08 +/- 0.27 88.564% * 99.5297% (0.90 10.0 10.00 3.25 31.78) = 99.991% kept HG13 ILE 29 - HA THR 24 10.30 +/- 1.30 3.058% * 0.0925% (0.83 1.0 1.00 0.02 0.02) = 0.003% HG12 ILE 29 - HA THR 24 10.40 +/- 1.53 3.226% * 0.0749% (0.67 1.0 1.00 0.02 0.02) = 0.003% HD3 LYS+ 60 - HA THR 24 16.32 +/- 4.40 1.965% * 0.0387% (0.35 1.0 1.00 0.02 0.02) = 0.001% QB ALA 42 - HA THR 24 16.30 +/- 2.33 0.781% * 0.0749% (0.67 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 90 - HA THR 24 23.28 +/- 4.23 0.511% * 0.0826% (0.74 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 81 - HA THR 24 23.85 +/- 7.49 0.734% * 0.0462% (0.42 1.0 1.00 0.02 0.02) = 0.000% HG LEU 17 - HA THR 24 19.30 +/- 3.94 0.572% * 0.0318% (0.29 1.0 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA THR 24 16.81 +/- 1.16 0.589% * 0.0287% (0.26 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 2865 (9.32, 0.29, 23.82 ppm): 2 chemical-shift based assignments, quality = 0.287, support = 4.05, residual support = 21.6: HN ILE 29 - QD2 LEU 23 3.14 +/- 0.88 91.659% * 99.4746% (0.29 4.05 21.63) = 99.952% kept HN ILE 29 - QG1 VAL 122 13.85 +/- 3.92 8.341% * 0.5254% (0.31 0.02 0.02) = 0.048% Distance limit 4.51 A violated in 1 structures by 0.08 A, kept. Peak 2866 (4.79, 0.29, 23.83 ppm): 6 chemical-shift based assignments, quality = 0.727, support = 5.59, residual support = 132.8: HA LEU 23 - QD2 LEU 23 3.25 +/- 0.61 80.701% * 98.6680% (0.73 5.59 132.91) = 99.929% kept HA ASN 15 - QG1 VAL 122 15.68 +/- 5.81 11.550% * 0.3301% (0.68 0.02 0.02) = 0.048% HA LEU 23 - QG1 VAL 122 15.81 +/- 3.90 2.052% * 0.3848% (0.79 0.02 0.02) = 0.010% HB THR 39 - QG1 VAL 122 13.53 +/- 3.84 2.520% * 0.1639% (0.34 0.02 0.02) = 0.005% HB THR 39 - QD2 LEU 23 12.25 +/- 2.53 2.183% * 0.1504% (0.31 0.02 0.02) = 0.004% HA ASN 15 - QD2 LEU 23 15.29 +/- 1.25 0.996% * 0.3028% (0.62 0.02 0.02) = 0.004% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 2867 (4.78, 0.84, 23.68 ppm): 2 chemical-shift based assignments, quality = 0.533, support = 0.02, residual support = 0.02: HA ASN 15 - QD2 LEU 90 11.39 +/- 3.24 67.459% * 74.5230% (0.59 0.02 0.02) = 85.844% kept HA LEU 23 - QD2 LEU 90 17.40 +/- 3.60 32.541% * 25.4770% (0.20 0.02 0.02) = 14.156% kept Distance limit 4.85 A violated in 19 structures by 5.93 A, eliminated. Peak unassigned. Peak 2868 (4.27, 4.28, 64.86 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2870 (1.91, 0.29, 23.82 ppm): 28 chemical-shift based assignments, quality = 0.786, support = 4.46, residual support = 80.8: O T HB2 LEU 23 - QD2 LEU 23 2.87 +/- 0.40 20.966% * 51.0235% (0.86 10.0 10.00 5.30 132.91) = 53.305% kept T HB ILE 29 - QD2 LEU 23 3.32 +/- 1.09 20.827% * 42.2412% (0.71 1.0 10.00 3.65 21.63) = 43.838% kept HG2 PRO 112 - QG1 VAL 122 5.72 +/- 4.77 18.699% * 1.5425% (0.30 1.0 1.00 1.72 20.73) = 1.437% kept HB2 PRO 112 - QG1 VAL 122 6.26 +/- 4.62 12.225% * 1.4243% (0.91 1.0 1.00 0.53 20.73) = 0.868% kept HB3 CYS 123 - QG1 VAL 122 5.08 +/- 0.83 4.903% * 1.4514% (0.52 1.0 1.00 0.94 1.38) = 0.355% kept HB2 PRO 116 - QG1 VAL 122 10.31 +/- 3.67 4.799% * 0.6588% (0.41 1.0 1.00 0.54 0.02) = 0.158% kept T HB ILE 29 - QG1 VAL 122 13.41 +/- 3.98 0.468% * 0.4509% (0.76 1.0 10.00 0.02 0.02) = 0.011% T HB2 LEU 23 - QG1 VAL 122 15.65 +/- 4.29 0.183% * 0.5446% (0.92 1.0 10.00 0.02 0.02) = 0.005% HB3 ARG+ 53 - QD2 LEU 23 9.25 +/- 2.79 2.089% * 0.0380% (0.64 1.0 1.00 0.02 0.02) = 0.004% HB3 GLU- 56 - QG1 VAL 122 17.37 +/- 6.12 1.350% * 0.0558% (0.94 1.0 1.00 0.02 0.02) = 0.004% HD3 LYS+ 63 - QG1 VAL 122 13.82 +/- 4.28 1.009% * 0.0589% (0.99 1.0 1.00 0.02 0.02) = 0.003% HB2 GLU- 75 - QG1 VAL 122 6.52 +/- 2.29 4.034% * 0.0103% (0.17 1.0 1.00 0.02 2.08) = 0.002% HB3 GLN 16 - QG1 VAL 122 14.44 +/- 6.45 2.237% * 0.0182% (0.31 1.0 1.00 0.02 0.02) = 0.002% HB3 GLU- 56 - QD2 LEU 23 10.42 +/- 2.03 0.774% * 0.0523% (0.88 1.0 1.00 0.02 0.02) = 0.002% HB3 GLN 102 - QD2 LEU 23 10.51 +/- 2.25 0.552% * 0.0510% (0.86 1.0 1.00 0.02 0.02) = 0.001% HB2 PRO 112 - QD2 LEU 23 13.67 +/- 3.36 0.418% * 0.0506% (0.85 1.0 1.00 0.02 0.02) = 0.001% HB3 ARG+ 53 - QG1 VAL 122 17.17 +/- 6.22 0.484% * 0.0405% (0.68 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 63 - QD2 LEU 23 13.48 +/- 1.73 0.238% * 0.0552% (0.93 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 112 - QD2 LEU 23 13.05 +/- 3.23 0.753% * 0.0168% (0.28 1.0 1.00 0.02 0.02) = 0.001% HB3 GLN 102 - QG1 VAL 122 15.54 +/- 4.48 0.221% * 0.0545% (0.92 1.0 1.00 0.02 0.02) = 0.001% HG2 GLU- 18 - QG1 VAL 122 14.99 +/- 5.07 0.536% * 0.0182% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 75 - QD2 LEU 23 12.03 +/- 4.22 0.837% * 0.0097% (0.16 1.0 1.00 0.02 0.18) = 0.000% HB2 GLU- 10 - QG1 VAL 122 18.52 +/- 5.22 0.278% * 0.0243% (0.41 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 116 - QD2 LEU 23 16.74 +/- 4.76 0.266% * 0.0227% (0.38 1.0 1.00 0.02 0.02) = 0.000% HB3 GLN 16 - QD2 LEU 23 14.47 +/- 2.70 0.320% * 0.0171% (0.29 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 18 - QD2 LEU 23 12.72 +/- 1.11 0.286% * 0.0171% (0.29 1.0 1.00 0.02 0.02) = 0.000% HB3 CYS 123 - QD2 LEU 23 17.87 +/- 3.62 0.153% * 0.0291% (0.49 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 10 - QD2 LEU 23 18.34 +/- 2.93 0.096% * 0.0227% (0.38 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 2874 (1.63, 0.29, 23.82 ppm): 20 chemical-shift based assignments, quality = 0.815, support = 2.92, residual support = 68.6: O T HG LEU 23 - QD2 LEU 23 2.11 +/- 0.02 40.320% * 44.3957% (0.84 10.0 10.00 4.75 132.91) = 51.191% kept O T HB VAL 122 - QG1 VAL 122 2.12 +/- 0.02 39.668% * 42.1005% (0.79 10.0 10.00 1.00 1.13) = 47.761% kept T HG12 ILE 101 - QD2 LEU 23 7.30 +/- 2.73 2.884% * 7.7125% (0.78 1.0 10.00 0.37 0.61) = 0.636% kept HB3 ARG+ 22 - QD2 LEU 23 5.24 +/- 0.86 3.319% * 4.1766% (0.60 1.0 1.00 2.61 6.52) = 0.396% kept T HG12 ILE 101 - QG1 VAL 122 13.90 +/- 3.95 0.332% * 0.4392% (0.83 1.0 10.00 0.02 0.02) = 0.004% T HG LEU 23 - QG1 VAL 122 15.00 +/- 4.05 0.204% * 0.4715% (0.89 1.0 10.00 0.02 0.02) = 0.003% T HB VAL 122 - QD2 LEU 23 14.68 +/- 3.23 0.182% * 0.3964% (0.75 1.0 10.00 0.02 0.02) = 0.002% HB3 LYS+ 66 - QG1 VAL 122 8.50 +/- 3.20 5.074% * 0.0092% (0.17 1.0 1.00 0.02 0.02) = 0.001% HG LEU 43 - QD2 LEU 23 9.05 +/- 2.05 0.877% * 0.0396% (0.75 1.0 1.00 0.02 0.02) = 0.001% HB ILE 68 - QG1 VAL 122 9.01 +/- 2.06 0.801% * 0.0421% (0.79 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 78 - QG1 VAL 122 10.36 +/- 3.13 0.905% * 0.0277% (0.52 1.0 1.00 0.02 0.02) = 0.001% HB ILE 68 - QD2 LEU 23 14.30 +/- 4.15 0.410% * 0.0396% (0.75 1.0 1.00 0.02 0.02) = 0.000% HB ILE 100 - QD2 LEU 23 8.70 +/- 2.15 1.897% * 0.0076% (0.14 1.0 1.00 0.02 0.02) = 0.000% HG LEU 43 - QG1 VAL 122 13.37 +/- 2.84 0.324% * 0.0421% (0.79 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 110 - QG1 VAL 122 10.63 +/- 4.72 0.978% * 0.0117% (0.22 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 78 - QD2 LEU 23 14.97 +/- 4.60 0.309% * 0.0260% (0.49 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 66 - QD2 LEU 23 11.43 +/- 3.31 0.792% * 0.0087% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB3 ARG+ 22 - QG1 VAL 122 15.64 +/- 3.42 0.152% * 0.0340% (0.64 1.0 1.00 0.02 0.02) = 0.000% HB ILE 100 - QG1 VAL 122 15.11 +/- 4.19 0.426% * 0.0081% (0.15 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 110 - QD2 LEU 23 16.33 +/- 3.90 0.145% * 0.0110% (0.21 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 2896 (0.82, 0.81, 23.64 ppm): 1 diagonal assignment: QD2 LEU 90 - QD2 LEU 90 (0.96) kept Peak 2926 (0.29, 0.29, 23.82 ppm): 2 diagonal assignments: QG1 VAL 122 - QG1 VAL 122 (0.98) kept QD2 LEU 23 - QD2 LEU 23 (0.94) kept Peak 2939 (8.60, 4.00, 64.90 ppm): 4 chemical-shift based assignments, quality = 0.633, support = 4.24, residual support = 25.6: O HN THR 39 - HA THR 38 2.29 +/- 0.13 93.007% * 88.1874% (0.63 10.0 4.25 25.68) = 99.669% kept HN LYS+ 20 - HA THR 38 10.39 +/- 2.67 2.223% * 10.5187% (0.97 1.0 1.56 0.02) = 0.284% kept HN VAL 80 - HA THR 38 13.88 +/- 6.86 3.058% * 1.2329% (0.59 1.0 0.30 0.02) = 0.046% HN VAL 73 - HA THR 38 17.55 +/- 4.93 1.712% * 0.0611% (0.44 1.0 0.02 0.02) = 0.001% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 2940 (7.87, 4.01, 64.81 ppm): 4 chemical-shift based assignments, quality = 0.891, support = 4.14, residual support = 25.7: O HN THR 38 - HA THR 38 2.92 +/- 0.05 76.165% * 99.7674% (0.89 10.0 4.14 25.66) = 99.972% kept HD22 ASN 89 - HA THR 38 15.01 +/- 5.74 16.243% * 0.1031% (0.92 1.0 0.02 0.02) = 0.022% HN LYS+ 44 - HA THR 38 7.97 +/- 1.36 5.272% * 0.0544% (0.49 1.0 0.02 0.02) = 0.004% HN LEU 90 - HA THR 38 13.26 +/- 4.95 2.320% * 0.0751% (0.67 1.0 0.02 0.02) = 0.002% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 2941 (4.30, 0.85, 23.55 ppm): 13 chemical-shift based assignments, quality = 0.104, support = 2.63, residual support = 13.6: HA LEU 90 - QD2 LEU 90 2.75 +/- 0.53 63.020% * 79.6059% (0.10 2.67 13.87) = 98.322% kept HA ALA 93 - QD2 LEU 90 8.01 +/- 1.52 3.853% * 9.5544% (0.17 0.19 0.02) = 0.722% kept HA SER 85 - QD2 LEU 90 8.80 +/- 2.83 8.873% * 3.6208% (0.04 0.28 0.02) = 0.630% kept HA ASP- 36 - QD2 LEU 90 10.93 +/- 3.75 3.516% * 1.3727% (0.24 0.02 0.02) = 0.095% HA CYS 121 - QD2 LEU 90 13.50 +/- 6.05 2.681% * 1.1090% (0.19 0.02 0.02) = 0.058% HB3 CYS 121 - QD2 LEU 90 13.80 +/- 6.32 2.665% * 0.8802% (0.15 0.02 0.02) = 0.046% HA ILE 29 - QD2 LEU 90 14.74 +/- 3.99 1.586% * 1.2588% (0.22 0.02 0.02) = 0.039% HA VAL 94 - QD2 LEU 90 8.67 +/- 2.58 6.146% * 0.2872% (0.05 0.02 0.02) = 0.035% HA ARG+ 84 - QD2 LEU 90 9.71 +/- 3.81 4.510% * 0.2541% (0.04 0.02 0.02) = 0.022% HA VAL 122 - QD2 LEU 90 14.61 +/- 5.65 1.397% * 0.4950% (0.09 0.02 0.02) = 0.014% HA THR 106 - QD2 LEU 90 21.11 +/- 6.86 0.579% * 1.0537% (0.18 0.02 0.02) = 0.012% HA PRO 52 - QD2 LEU 90 19.82 +/- 5.76 0.754% * 0.2541% (0.04 0.02 0.02) = 0.004% HD3 PRO 59 - QD2 LEU 90 18.41 +/- 4.14 0.419% * 0.2541% (0.04 0.02 0.02) = 0.002% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 2942 (4.02, 4.01, 64.88 ppm): 1 diagonal assignment: HA THR 38 - HA THR 38 (0.76) kept Peak 2943 (3.84, 3.84, 64.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2946 (1.41, 4.00, 64.94 ppm): 13 chemical-shift based assignments, quality = 0.667, support = 3.62, residual support = 24.6: O QG2 THR 38 - HA THR 38 2.63 +/- 0.42 66.309% * 83.1418% (0.65 10.0 3.67 25.66) = 94.577% kept QB ALA 37 - HA THR 38 4.15 +/- 0.15 19.613% * 16.0593% (0.93 1.0 2.71 5.26) = 5.403% kept HD3 LYS+ 44 - HA THR 38 9.69 +/- 1.90 3.347% * 0.1050% (0.82 1.0 0.02 0.02) = 0.006% QB ALA 91 - HA THR 38 10.97 +/- 3.18 3.000% * 0.0925% (0.73 1.0 0.02 0.02) = 0.005% QB ALA 93 - HA THR 38 10.79 +/- 2.89 2.173% * 0.1011% (0.79 1.0 0.02 0.02) = 0.004% HG LEU 67 - HA THR 38 15.82 +/- 3.19 0.834% * 0.1050% (0.82 1.0 0.02 0.02) = 0.002% HG LEU 90 - HA THR 38 12.61 +/- 4.70 1.990% * 0.0302% (0.24 1.0 0.02 0.02) = 0.001% HD3 LYS+ 20 - HA THR 38 13.96 +/- 2.29 0.576% * 0.0589% (0.46 1.0 0.02 0.02) = 0.001% HG13 ILE 100 - HA THR 38 19.37 +/- 3.32 0.274% * 0.1011% (0.79 1.0 0.02 0.02) = 0.000% HG3 LYS+ 55 - HA THR 38 19.01 +/- 3.57 0.314% * 0.0637% (0.50 1.0 0.02 0.02) = 0.000% HD3 LYS+ 113 - HA THR 38 20.68 +/- 4.53 0.279% * 0.0685% (0.54 1.0 0.02 0.02) = 0.000% HG13 ILE 68 - HA THR 38 17.20 +/- 5.05 0.978% * 0.0187% (0.15 1.0 0.02 0.02) = 0.000% HG3 LYS+ 113 - HA THR 38 20.50 +/- 4.31 0.313% * 0.0543% (0.43 1.0 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 2963 (9.37, 1.54, 23.11 ppm): 1 chemical-shift based assignment, quality = 0.782, support = 4.74, residual support = 31.8: HN THR 24 - QG2 THR 24 1.92 +/- 0.22 100.000% *100.0000% (0.78 4.74 31.78) = 100.000% kept Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 2964 (9.26, 1.00, 23.14 ppm): 2 chemical-shift based assignments, quality = 0.505, support = 3.46, residual support = 28.6: HN ILE 100 - QG1 VAL 99 2.96 +/- 0.70 78.516% * 86.4456% (0.51 3.57 28.84) = 95.886% kept HN LEU 23 - QG1 VAL 99 6.68 +/- 2.55 21.484% * 13.5544% (0.27 1.06 24.16) = 4.114% kept Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 2965 (9.27, 0.95, 23.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2966 (9.09, 0.73, 23.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2967 (8.96, 0.95, 23.18 ppm): 6 chemical-shift based assignments, quality = 0.0857, support = 3.67, residual support = 11.9: HN ARG+ 22 - QG2 VAL 99 4.91 +/- 3.12 37.200% * 40.4814% (0.09 4.03 13.97) = 55.060% kept HN PHE 21 - QG2 VAL 99 5.70 +/- 2.18 23.459% * 31.8910% (0.06 4.38 14.61) = 27.354% kept HN MET 97 - QG2 VAL 99 5.94 +/- 1.54 21.321% * 20.6766% (0.12 1.55 1.10) = 16.118% kept HN THR 96 - QG2 VAL 99 9.05 +/- 1.59 7.905% * 3.3737% (0.08 0.38 0.02) = 0.975% kept HN LEU 17 - QG2 VAL 99 12.09 +/- 2.42 3.619% * 3.3984% (0.12 0.25 0.11) = 0.450% kept HN ILE 19 - QG2 VAL 99 9.04 +/- 1.78 6.496% * 0.1789% (0.08 0.02 0.02) = 0.042% Distance limit 4.47 A violated in 2 structures by 0.41 A, kept. Peak 2968 (8.31, 0.95, 23.15 ppm): 6 chemical-shift based assignments, quality = 0.172, support = 4.49, residual support = 38.3: HN VAL 99 - QG2 VAL 99 2.97 +/- 0.74 57.808% * 97.3975% (0.17 4.52 38.57) = 99.378% kept HN ASP- 28 - QG2 VAL 99 8.02 +/- 2.89 22.612% * 1.1497% (0.04 0.21 0.10) = 0.459% kept HN GLU- 50 - QG2 VAL 99 8.33 +/- 2.76 15.238% * 0.5138% (0.04 0.10 0.02) = 0.138% kept HN ASN 76 - QG2 VAL 99 11.98 +/- 2.88 2.424% * 0.3458% (0.14 0.02 0.02) = 0.015% HN ALA 91 - QG2 VAL 99 13.77 +/- 3.52 0.966% * 0.2966% (0.12 0.02 0.02) = 0.005% HN GLY 114 - QG2 VAL 99 14.77 +/- 2.27 0.952% * 0.2966% (0.12 0.02 0.02) = 0.005% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 2969 (8.30, 3.84, 64.57 ppm): 12 chemical-shift based assignments, quality = 0.0274, support = 1.82, residual support = 4.15: HN ASN 89 - HB3 SER 88 3.27 +/- 0.87 51.149% * 70.4653% (0.03 1.94 4.36) = 92.956% kept HN ASN 76 - HB3 SER 77 5.34 +/- 0.45 16.973% * 12.9011% (0.04 0.24 1.59) = 5.647% kept HN ALA 91 - HB3 SER 88 8.28 +/- 1.27 6.677% * 2.8524% (0.10 0.02 0.02) = 0.491% kept HN ALA 91 - HB3 SER 77 15.58 +/- 6.11 6.245% * 2.5939% (0.09 0.02 0.02) = 0.418% kept HN GLY 114 - HB3 SER 77 16.07 +/- 4.94 10.917% * 0.8168% (0.03 0.02 0.34) = 0.230% kept HN VAL 99 - HB3 SER 77 16.93 +/- 4.70 1.346% * 2.0224% (0.07 0.02 0.02) = 0.070% HN GLY 114 - HB3 SER 88 21.39 +/- 7.86 2.317% * 0.8982% (0.03 0.02 0.02) = 0.054% HN ASP- 28 - HB3 SER 77 19.23 +/- 6.29 0.943% * 1.6050% (0.06 0.02 0.02) = 0.039% HN ASN 76 - HB3 SER 88 15.47 +/- 3.83 0.994% * 1.1963% (0.04 0.02 0.02) = 0.031% HN ASN 89 - HB3 SER 77 16.03 +/- 4.34 1.763% * 0.6599% (0.02 0.02 0.02) = 0.030% HN ASP- 28 - HB3 SER 88 22.04 +/- 4.31 0.382% * 1.7650% (0.06 0.02 0.02) = 0.017% HN VAL 99 - HB3 SER 88 20.14 +/- 2.33 0.295% * 2.2239% (0.08 0.02 0.02) = 0.017% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 2970 (8.29, 3.71, 64.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2971 (6.90, 0.95, 23.16 ppm): 3 chemical-shift based assignments, quality = 0.11, support = 3.01, residual support = 14.6: QD PHE 21 - QG2 VAL 99 4.58 +/- 2.33 83.041% * 98.6281% (0.11 3.02 14.61) = 99.850% kept HD22 ASN 15 - QG2 VAL 99 15.54 +/- 2.19 10.135% * 0.8982% (0.15 0.02 0.02) = 0.111% kept HD21 ASN 119 - QG2 VAL 99 15.76 +/- 2.97 6.823% * 0.4736% (0.08 0.02 0.02) = 0.039% Distance limit 4.37 A violated in 6 structures by 1.05 A, kept. Peak 2972 (4.80, 1.54, 23.11 ppm): 3 chemical-shift based assignments, quality = 0.896, support = 3.14, residual support = 23.0: HA LEU 23 - QG2 THR 24 3.86 +/- 0.37 97.478% * 99.3397% (0.90 3.14 23.05) = 99.990% kept HB THR 39 - QG2 THR 24 16.53 +/- 2.90 1.799% * 0.4841% (0.69 0.02 0.02) = 0.009% HA ASN 15 - QG2 THR 24 20.30 +/- 1.75 0.724% * 0.1761% (0.25 0.02 0.02) = 0.001% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 2973 (4.72, 1.01, 23.11 ppm): 6 chemical-shift based assignments, quality = 0.408, support = 3.29, residual support = 38.3: O HA VAL 99 - QG1 VAL 99 2.91 +/- 0.35 72.490% * 93.8435% (0.40 10.0 3.31 38.57) = 99.280% kept HA LYS+ 20 - QG1 VAL 99 7.72 +/- 1.52 7.686% * 4.8108% (0.97 1.0 0.43 0.65) = 0.540% kept HA2 GLY 30 - QG1 VAL 99 8.34 +/- 2.46 11.345% * 0.9872% (0.79 1.0 0.11 0.02) = 0.163% kept HA THR 61 - QG1 VAL 99 9.69 +/- 3.03 4.498% * 0.1292% (0.56 1.0 0.02 0.02) = 0.008% HA THR 39 - QG1 VAL 99 11.42 +/- 2.67 3.119% * 0.1658% (0.71 1.0 0.02 0.02) = 0.008% HA GLN 16 - QG1 VAL 99 14.73 +/- 2.97 0.862% * 0.0635% (0.27 1.0 0.02 0.02) = 0.001% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 2974 (4.72, 0.95, 23.14 ppm): 6 chemical-shift based assignments, quality = 0.147, support = 3.51, residual support = 38.1: O HA VAL 99 - QG2 VAL 99 2.54 +/- 0.34 78.308% * 87.0874% (0.15 10.0 3.54 38.57) = 98.737% kept HA LYS+ 20 - QG2 VAL 99 6.73 +/- 1.71 7.281% * 8.3458% (0.17 1.0 1.63 0.65) = 0.880% kept HA2 GLY 30 - QG2 VAL 99 7.82 +/- 2.01 6.742% * 3.0744% (0.19 1.0 0.54 0.02) = 0.300% kept HA THR 61 - QG2 VAL 99 10.05 +/- 2.72 4.107% * 1.3115% (0.17 1.0 0.26 0.02) = 0.078% HA THR 39 - QG2 VAL 99 10.83 +/- 2.67 2.446% * 0.1117% (0.19 1.0 0.02 0.02) = 0.004% HA GLN 16 - QG2 VAL 99 13.72 +/- 2.80 1.115% * 0.0691% (0.12 1.0 0.02 0.02) = 0.001% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 2975 (4.44, 1.54, 23.11 ppm): 8 chemical-shift based assignments, quality = 0.78, support = 2.61, residual support = 31.8: O HB THR 24 - QG2 THR 24 2.16 +/- 0.02 77.796% * 99.6307% (0.78 10.0 2.61 31.78) = 99.989% kept HA LYS+ 66 - QG2 THR 24 14.72 +/- 4.38 13.016% * 0.0368% (0.29 1.0 0.02 0.02) = 0.006% HA GLU- 50 - QG2 THR 24 9.85 +/- 2.56 2.426% * 0.0772% (0.60 1.0 0.02 0.02) = 0.002% HA LYS+ 111 - QG2 THR 24 17.15 +/- 5.50 0.810% * 0.0955% (0.75 1.0 0.02 0.02) = 0.001% HA GLN 102 - QG2 THR 24 10.08 +/- 4.40 3.424% * 0.0209% (0.16 1.0 0.02 0.02) = 0.001% HA ILE 100 - QG2 THR 24 9.44 +/- 3.47 2.269% * 0.0209% (0.16 1.0 0.02 0.02) = 0.001% HA MET 118 - QG2 THR 24 20.90 +/- 5.14 0.180% * 0.0996% (0.78 1.0 0.02 0.02) = 0.000% HA HIS+ 14 - QG2 THR 24 22.71 +/- 2.32 0.078% * 0.0184% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 2976 (4.38, 3.85, 64.58 ppm): 24 chemical-shift based assignments, quality = 0.113, support = 2.73, residual support = 17.0: O T HA SER 88 - HB3 SER 88 2.82 +/- 0.20 60.088% * 95.3963% (0.11 10.0 10.00 2.73 16.98) = 99.926% kept HA ALA 91 - HB3 SER 77 16.54 +/- 7.05 9.796% * 0.1003% (0.12 1.0 1.00 0.02 0.02) = 0.017% T HA SER 27 - HB3 SER 77 20.65 +/- 6.89 0.534% * 1.0864% (0.13 1.0 10.00 0.02 0.02) = 0.010% HA TRP 51 - HB3 SER 77 18.63 +/- 7.19 5.525% * 0.1028% (0.12 1.0 1.00 0.02 0.02) = 0.010% T HA SER 88 - HB3 SER 77 16.71 +/- 3.69 0.508% * 0.9074% (0.11 1.0 10.00 0.02 0.02) = 0.008% HA ALA 91 - HB3 SER 88 8.99 +/- 1.73 3.480% * 0.1054% (0.12 1.0 1.00 0.02 0.02) = 0.006% HA ALA 37 - HB3 SER 88 14.65 +/- 6.34 2.603% * 0.1140% (0.13 1.0 1.00 0.02 0.02) = 0.005% HA THR 95 - HB3 SER 77 17.39 +/- 4.43 6.586% * 0.0447% (0.05 1.0 1.00 0.02 0.02) = 0.005% T HA SER 27 - HB3 SER 88 23.88 +/- 4.15 0.156% * 1.1421% (0.13 1.0 10.00 0.02 0.02) = 0.003% HA2 GLY 26 - HB3 SER 77 20.02 +/- 7.79 1.025% * 0.0703% (0.08 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 60 - HB3 SER 77 18.16 +/- 5.64 0.639% * 0.1048% (0.12 1.0 1.00 0.02 0.02) = 0.001% HA PRO 112 - HB3 SER 88 20.96 +/- 7.27 3.124% * 0.0200% (0.02 1.0 1.00 0.02 0.02) = 0.001% HA ALA 37 - HB3 SER 77 17.85 +/- 5.12 0.523% * 0.1084% (0.13 1.0 1.00 0.02 0.02) = 0.001% HB THR 61 - HB3 SER 77 16.74 +/- 4.36 0.594% * 0.0830% (0.10 1.0 1.00 0.02 0.02) = 0.001% HA ASN 57 - HB3 SER 77 18.94 +/- 7.36 0.904% * 0.0487% (0.06 1.0 1.00 0.02 0.02) = 0.001% HA PRO 112 - HB3 SER 77 14.96 +/- 5.29 1.512% * 0.0190% (0.02 1.0 1.00 0.02 0.77) = 0.001% HB THR 61 - HB3 SER 88 22.83 +/- 5.03 0.303% * 0.0873% (0.10 1.0 1.00 0.02 0.02) = 0.000% HA THR 95 - HB3 SER 88 14.59 +/- 2.48 0.561% * 0.0470% (0.06 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 60 - HB3 SER 88 24.13 +/- 5.44 0.217% * 0.1102% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA PRO 104 - HB3 SER 77 20.33 +/- 7.92 0.706% * 0.0335% (0.04 1.0 1.00 0.02 0.02) = 0.000% HA TRP 51 - HB3 SER 88 23.94 +/- 5.11 0.200% * 0.1080% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 26 - HB3 SER 88 24.05 +/- 3.91 0.151% * 0.0739% (0.09 1.0 1.00 0.02 0.02) = 0.000% HA ASN 57 - HB3 SER 88 24.31 +/- 4.81 0.154% * 0.0512% (0.06 1.0 1.00 0.02 0.02) = 0.000% HA PRO 104 - HB3 SER 88 27.31 +/- 4.99 0.112% * 0.0353% (0.04 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 2977 (4.37, 3.72, 64.56 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2978 (4.29, 0.94, 23.10 ppm): 14 chemical-shift based assignments, quality = 0.111, support = 0.0857, residual support = 0.02: HA ILE 29 - QG2 VAL 99 7.04 +/- 2.41 21.795% * 27.0175% (0.11 0.12 0.02) = 55.051% kept HD3 PRO 59 - QG2 VAL 99 10.21 +/- 2.98 11.926% * 13.5177% (0.08 0.08 0.02) = 15.071% kept HA ASP- 36 - QG2 VAL 99 12.93 +/- 3.11 7.571% * 7.6760% (0.18 0.02 0.02) = 5.433% kept HA THR 106 - QG2 VAL 99 12.83 +/- 2.86 7.141% * 7.5575% (0.18 0.02 0.02) = 5.046% kept HA CYS 121 - QG2 VAL 99 13.15 +/- 2.32 4.260% * 7.6760% (0.18 0.02 0.02) = 3.057% kept HA ARG+ 84 - QG2 VAL 99 12.53 +/- 3.38 7.407% * 3.2194% (0.08 0.02 0.02) = 2.229% kept HA VAL 65 - QG2 VAL 99 10.90 +/- 3.27 8.666% * 2.6712% (0.06 0.02 0.02) = 2.164% kept HB3 CYS 121 - QG2 VAL 99 13.74 +/- 2.46 3.208% * 7.0231% (0.17 0.02 0.02) = 2.107% kept HA VAL 94 - QG2 VAL 99 11.09 +/- 1.90 6.260% * 3.5109% (0.08 0.02 0.02) = 2.055% kept HA PRO 52 - QG2 VAL 99 11.74 +/- 2.75 6.697% * 3.2194% (0.08 0.02 0.02) = 2.016% kept HA LEU 90 - QG2 VAL 99 13.61 +/- 3.48 3.712% * 5.6865% (0.14 0.02 0.02) = 1.973% kept HA VAL 122 - QG2 VAL 99 14.28 +/- 2.30 2.880% * 5.0660% (0.12 0.02 0.02) = 1.364% kept HA ALA 93 - QG2 VAL 99 13.24 +/- 2.57 4.486% * 2.9391% (0.07 0.02 0.02) = 1.233% kept HA SER 85 - QG2 VAL 99 13.43 +/- 3.00 3.991% * 3.2194% (0.08 0.02 0.02) = 1.201% kept Distance limit 4.76 A violated in 6 structures by 0.97 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. Peak 2979 (4.20, 0.73, 23.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2980 (4.07, 4.07, 64.54 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2981 (4.09, 1.54, 23.11 ppm): 5 chemical-shift based assignments, quality = 0.942, support = 3.24, residual support = 31.8: O T HA THR 24 - QG2 THR 24 3.08 +/- 0.27 84.611% * 99.6966% (0.94 10.0 10.00 3.25 31.78) = 99.987% kept HB3 SER 49 - QG2 THR 24 10.20 +/- 3.48 11.379% * 0.0730% (0.69 1.0 1.00 0.02 0.02) = 0.010% HA ALA 70 - QG2 THR 24 20.07 +/- 6.62 1.177% * 0.0873% (0.82 1.0 1.00 0.02 0.02) = 0.001% HA THR 46 - QG2 THR 24 12.82 +/- 2.40 1.795% * 0.0529% (0.50 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 63 - QG2 THR 24 15.15 +/- 2.55 1.039% * 0.0902% (0.85 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 2982 (4.02, 3.86, 64.56 ppm): 10 chemical-shift based assignments, quality = 0.153, support = 0.691, residual support = 0.701: HA VAL 13 - HB3 SER 88 15.94 +/- 7.29 13.137% * 83.6373% (0.17 1.00 0.82 0.83) = 83.956% kept T HB3 SER 85 - HB3 SER 88 8.14 +/- 1.76 23.562% * 4.0431% (0.03 10.00 0.02 0.02) = 7.279% kept T HB3 SER 85 - HB3 SER 77 12.85 +/- 2.95 12.117% * 3.9829% (0.03 10.00 0.02 0.02) = 3.687% kept HA THR 38 - HB3 SER 88 13.98 +/- 6.30 14.884% * 1.6359% (0.14 1.00 0.02 0.02) = 1.860% kept HA VAL 13 - HB3 SER 77 19.64 +/- 6.88 6.683% * 2.0126% (0.17 1.00 0.02 0.02) = 1.028% kept HA THR 38 - HB3 SER 77 16.26 +/- 4.66 5.372% * 1.6116% (0.13 1.00 0.02 0.02) = 0.661% kept HB THR 95 - HB3 SER 77 17.12 +/- 4.27 6.928% * 1.2207% (0.10 1.00 0.02 0.02) = 0.646% kept HB THR 95 - HB3 SER 88 14.02 +/- 2.49 6.690% * 1.2391% (0.10 1.00 0.02 0.02) = 0.633% kept HB3 SER 49 - HB3 SER 77 18.77 +/- 5.34 9.292% * 0.3061% (0.03 1.00 0.02 0.02) = 0.217% kept HB3 SER 49 - HB3 SER 88 23.73 +/- 3.48 1.336% * 0.3107% (0.03 1.00 0.02 0.02) = 0.032% Distance limit 3.79 A violated in 14 structures by 2.64 A, kept. Not enough quality. Peak unassigned. Peak 2983 (3.73, 3.72, 64.54 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2984 (3.52, 0.73, 23.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2985 (3.46, 0.95, 23.08 ppm): 6 chemical-shift based assignments, quality = 0.268, support = 0.02, residual support = 0.0322: T HA VAL 40 - QG2 VAL 99 9.36 +/- 2.88 17.014% * 51.2274% (0.30 10.00 0.02 0.02) = 59.389% kept T HA VAL 62 - QG2 VAL 99 10.60 +/- 2.82 10.006% * 33.4352% (0.20 10.00 0.02 0.02) = 22.796% kept HD3 PRO 31 - QG2 VAL 99 8.38 +/- 2.54 23.902% * 4.6352% (0.27 1.00 0.02 0.02) = 7.549% kept HA VAL 80 - QG2 VAL 99 12.13 +/- 4.15 13.982% * 5.1570% (0.30 1.00 0.02 0.02) = 4.913% kept HA ILE 48 - QG2 VAL 99 8.01 +/- 3.11 25.518% * 1.5952% (0.09 1.00 0.02 0.46) = 2.774% kept HA1 GLY 71 - QG2 VAL 99 16.23 +/- 4.43 9.578% * 3.9499% (0.23 1.00 0.02 0.02) = 2.578% kept Distance limit 5.12 A violated in 5 structures by 0.62 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. Peak 2986 (2.96, 0.95, 23.18 ppm): 4 chemical-shift based assignments, quality = 0.0614, support = 2.98, residual support = 14.4: T HB2 PHE 21 - QG2 VAL 99 5.01 +/- 2.58 64.087% * 95.5664% (0.06 10.00 3.02 14.61) = 98.661% kept HA1 GLY 58 - QG2 VAL 99 9.47 +/- 2.65 21.180% * 3.6384% (0.08 1.00 0.60 0.02) = 1.241% kept T HE3 LYS+ 113 - QG2 VAL 99 15.38 +/- 3.25 11.320% * 0.4218% (0.03 10.00 0.02 0.02) = 0.077% T HE2 LYS+ 117 - QG2 VAL 99 17.50 +/- 4.99 3.413% * 0.3733% (0.02 10.00 0.02 0.02) = 0.021% Distance limit 4.60 A violated in 4 structures by 1.02 A, kept. Peak 2987 (2.75, 0.95, 23.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2988 (2.18, 1.01, 23.12 ppm): 15 chemical-shift based assignments, quality = 0.99, support = 2.89, residual support = 38.6: O HB VAL 99 - QG1 VAL 99 2.12 +/- 0.02 77.820% * 99.0563% (0.99 10.0 2.89 38.57) = 99.982% kept HG2 GLN 102 - QG1 VAL 99 7.27 +/- 1.44 2.830% * 0.0861% (0.86 1.0 0.02 0.11) = 0.003% HG2 GLU- 64 - QG1 VAL 99 10.52 +/- 4.49 2.251% * 0.0990% (0.99 1.0 0.02 0.02) = 0.003% HG3 GLU- 64 - QG1 VAL 99 10.37 +/- 4.07 2.103% * 0.0870% (0.87 1.0 0.02 0.02) = 0.002% HB3 GLU- 75 - QG1 VAL 99 10.73 +/- 3.31 5.477% * 0.0300% (0.30 1.0 0.02 0.02) = 0.002% HB3 PRO 104 - QG1 VAL 99 10.19 +/- 2.58 1.467% * 0.0984% (0.98 1.0 0.02 0.02) = 0.002% HA1 GLY 58 - QG1 VAL 99 9.04 +/- 2.74 3.159% * 0.0317% (0.32 1.0 0.02 0.02) = 0.001% HB2 ASP- 82 - QG1 VAL 99 13.71 +/- 4.55 1.112% * 0.0890% (0.89 1.0 0.02 0.02) = 0.001% HG2 PRO 112 - QG1 VAL 99 11.59 +/- 2.56 0.848% * 0.0976% (0.98 1.0 0.02 0.02) = 0.001% HG2 PRO 104 - QG1 VAL 99 9.37 +/- 2.58 1.868% * 0.0408% (0.41 1.0 0.02 0.02) = 0.001% HG2 GLN 16 - QG1 VAL 99 15.13 +/- 2.22 0.299% * 0.0973% (0.97 1.0 0.02 0.02) = 0.000% HB3 PRO 35 - QG1 VAL 99 15.37 +/- 2.48 0.294% * 0.0656% (0.66 1.0 0.02 0.02) = 0.000% HG3 GLN 16 - QG1 VAL 99 14.87 +/- 1.96 0.287% * 0.0339% (0.34 1.0 0.02 0.02) = 0.000% HG2 MET 126 - QG1 VAL 99 21.99 +/- 3.32 0.093% * 0.0721% (0.72 1.0 0.02 0.02) = 0.000% HG3 MET 126 - QG1 VAL 99 21.72 +/- 3.03 0.091% * 0.0153% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 2989 (2.19, 0.95, 23.16 ppm): 17 chemical-shift based assignments, quality = 0.143, support = 3.21, residual support = 38.5: O T HB VAL 99 - QG2 VAL 99 2.12 +/- 0.02 71.922% * 94.6189% (0.14 10.0 10.00 3.22 38.57) = 99.878% kept HA1 GLY 58 - QG2 VAL 99 9.47 +/- 2.65 2.600% * 1.0066% (0.05 1.0 1.00 0.60 0.02) = 0.038% T HG3 MET 97 - QG2 VAL 99 5.94 +/- 1.58 9.339% * 0.2028% (0.03 1.0 10.00 0.02 1.10) = 0.028% T HG2 GLN 102 - QG2 VAL 99 8.53 +/- 1.68 2.575% * 0.7041% (0.11 1.0 10.00 0.02 0.11) = 0.027% T HB3 GLU- 75 - QG2 VAL 99 10.81 +/- 2.72 2.445% * 0.2694% (0.04 1.0 10.00 0.02 0.02) = 0.010% T HG2 GLN 16 - QG2 VAL 99 14.16 +/- 2.35 0.418% * 0.8891% (0.13 1.0 10.00 0.02 0.02) = 0.005% T HG3 GLN 16 - QG2 VAL 99 13.86 +/- 2.04 0.387% * 0.5393% (0.08 1.0 10.00 0.02 0.02) = 0.003% HG2 GLU- 64 - QG2 VAL 99 11.03 +/- 3.79 1.457% * 0.1025% (0.15 1.0 1.00 0.02 0.02) = 0.002% HB2 ASP- 82 - QG2 VAL 99 13.65 +/- 4.57 1.827% * 0.0744% (0.11 1.0 1.00 0.02 0.02) = 0.002% HB3 PRO 104 - QG2 VAL 99 11.25 +/- 2.72 1.144% * 0.0919% (0.14 1.0 1.00 0.02 0.02) = 0.002% HG3 GLU- 64 - QG2 VAL 99 10.91 +/- 3.38 1.146% * 0.0862% (0.13 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 112 - QG2 VAL 99 11.61 +/- 2.30 0.914% * 0.1012% (0.15 1.0 1.00 0.02 0.02) = 0.001% T HG2 MET 126 - QG2 VAL 99 22.20 +/- 3.15 0.090% * 0.9192% (0.14 1.0 10.00 0.02 0.02) = 0.001% HB2 GLU- 50 - QG2 VAL 99 9.15 +/- 2.89 2.235% * 0.0139% (0.02 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 104 - QG2 VAL 99 10.50 +/- 2.80 1.099% * 0.0256% (0.04 1.0 1.00 0.02 0.02) = 0.000% T HG3 MET 126 - QG2 VAL 99 21.93 +/- 2.90 0.085% * 0.2850% (0.04 1.0 10.00 0.02 0.02) = 0.000% HB3 PRO 35 - QG2 VAL 99 14.28 +/- 2.31 0.318% * 0.0700% (0.11 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 2991 (2.01, 0.73, 23.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2996 (1.67, 0.95, 23.18 ppm): 9 chemical-shift based assignments, quality = 0.096, support = 3.57, residual support = 19.4: HB ILE 100 - QG2 VAL 99 5.27 +/- 1.14 25.027% * 45.9661% (0.12 3.11 28.84) = 47.488% kept HB3 ARG+ 22 - QG2 VAL 99 5.87 +/- 3.22 26.566% * 36.1254% (0.06 4.92 13.97) = 39.617% kept HB3 MET 97 - QG2 VAL 99 5.67 +/- 1.49 18.597% * 16.4492% (0.12 1.09 1.10) = 12.628% kept HB3 LYS+ 66 - QG2 VAL 99 10.25 +/- 3.42 7.499% * 0.2910% (0.12 0.02 0.02) = 0.090% HG13 ILE 19 - QG2 VAL 99 8.70 +/- 2.65 12.371% * 0.1352% (0.05 0.02 0.02) = 0.069% HG3 ARG+ 84 - QG2 VAL 99 12.69 +/- 4.32 4.887% * 0.2852% (0.12 0.02 0.02) = 0.058% HB3 LYS+ 81 - QG2 VAL 99 14.55 +/- 4.85 2.743% * 0.2783% (0.11 0.02 0.02) = 0.032% HD3 LYS+ 55 - QG2 VAL 99 12.69 +/- 3.45 2.049% * 0.1707% (0.07 0.02 0.02) = 0.014% HB3 MET 126 - QG2 VAL 99 21.69 +/- 2.91 0.261% * 0.2989% (0.12 0.02 0.02) = 0.003% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 2997 (1.59, 1.02, 23.13 ppm): 8 chemical-shift based assignments, quality = 0.531, support = 0.242, residual support = 0.0399: HB3 LYS+ 32 - QG1 VAL 99 11.74 +/- 2.20 11.281% * 57.8867% (0.79 0.25 0.02) = 50.853% kept HG LEU 17 - QG1 VAL 99 11.23 +/- 3.52 15.820% * 18.1299% (0.21 0.29 0.11) = 22.336% kept HD3 LYS+ 60 - QG1 VAL 99 11.20 +/- 3.21 16.819% * 13.0169% (0.17 0.27 0.02) = 17.050% kept HD3 LYS+ 32 - QG1 VAL 99 11.54 +/- 2.34 12.417% * 4.4428% (0.77 0.02 0.02) = 4.296% kept HG2 LYS+ 110 - QG1 VAL 99 14.36 +/- 3.04 9.055% * 3.0047% (0.52 0.02 0.02) = 2.119% kept HB ILE 19 - QG1 VAL 99 9.48 +/- 1.67 18.418% * 1.3774% (0.24 0.02 0.02) = 1.976% kept HG3 LYS+ 78 - QG1 VAL 99 14.35 +/- 3.71 8.519% * 1.3774% (0.24 0.02 0.02) = 0.914% kept HD3 LYS+ 81 - QG1 VAL 99 16.19 +/- 4.69 7.670% * 0.7644% (0.13 0.02 0.02) = 0.457% kept Distance limit 4.61 A violated in 15 structures by 2.50 A, eliminated. Peak unassigned. Peak 2999 (1.55, 1.54, 23.11 ppm): 1 diagonal assignment: QG2 THR 24 - QG2 THR 24 (0.93) kept Peak 3002 (1.58, 1.02, 23.15 ppm): 10 chemical-shift based assignments, quality = 0.462, support = 0.244, residual support = 0.0439: HD3 LYS+ 60 - QG1 VAL 99 11.20 +/- 3.21 12.731% * 21.4794% (0.41 0.27 0.02) = 28.198% kept HG LEU 17 - QG1 VAL 99 11.23 +/- 3.52 9.527% * 27.3721% (0.47 0.29 0.11) = 26.890% kept HB3 LYS+ 32 - QG1 VAL 99 11.74 +/- 2.20 5.697% * 37.5624% (0.76 0.25 0.02) = 22.066% kept HG12 ILE 29 - QG1 VAL 99 7.08 +/- 2.75 25.001% * 6.6110% (0.17 0.19 0.02) = 17.043% kept HB ILE 19 - QG1 VAL 99 9.48 +/- 1.67 11.623% * 1.9891% (0.51 0.02 0.02) = 2.384% kept HD3 LYS+ 32 - QG1 VAL 99 11.54 +/- 2.34 5.820% * 1.6177% (0.41 0.02 0.02) = 0.971% kept QB ALA 42 - QG1 VAL 99 9.70 +/- 2.33 12.701% * 0.6846% (0.17 0.02 0.02) = 0.897% kept HD3 LYS+ 81 - QG1 VAL 99 16.19 +/- 4.69 5.373% * 1.3785% (0.35 0.02 0.02) = 0.764% kept HG2 LYS+ 110 - QG1 VAL 99 14.36 +/- 3.04 6.303% * 0.7667% (0.20 0.02 0.02) = 0.498% kept HB3 LEU 90 - QG1 VAL 99 14.69 +/- 3.72 5.225% * 0.5385% (0.14 0.02 0.02) = 0.290% kept Distance limit 4.61 A violated in 9 structures by 1.28 A, kept. Not enough total support, support cutoff is 0.48 Peak unassigned. Peak 3004 (1.46, 0.73, 23.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3015 (1.00, 1.01, 23.12 ppm): 1 diagonal assignment: QG1 VAL 99 - QG1 VAL 99 (0.88) kept Peak 3016 (0.95, 0.95, 23.15 ppm): 1 diagonal assignment: QG2 VAL 99 - QG2 VAL 99 (0.11) kept Peak 3020 (0.74, 1.01, 23.14 ppm): 7 chemical-shift based assignments, quality = 0.49, support = 1.62, residual support = 3.03: QG2 ILE 101 - QG1 VAL 99 4.07 +/- 0.99 34.256% * 35.9713% (0.36 2.10 5.04) = 57.315% kept QG2 ILE 48 - QG1 VAL 99 6.91 +/- 2.65 19.369% * 34.0948% (0.57 1.26 0.46) = 30.717% kept HG3 LYS+ 66 - QG1 VAL 99 9.79 +/- 4.47 12.328% * 9.1921% (0.97 0.20 0.02) = 5.271% kept QD1 ILE 68 - QG1 VAL 99 9.87 +/- 3.19 6.243% * 16.5701% (0.88 0.40 0.02) = 4.812% kept QG1 VAL 40 - QG1 VAL 99 9.24 +/- 3.26 9.948% * 3.4391% (0.85 0.09 0.02) = 1.591% kept HG3 LYS+ 44 - QG1 VAL 99 9.66 +/- 3.61 10.920% * 0.3166% (0.33 0.02 0.02) = 0.161% kept HG LEU 74 - QG1 VAL 99 11.79 +/- 3.58 6.937% * 0.4161% (0.44 0.02 0.02) = 0.134% kept Distance limit 3.59 A violated in 0 structures by 0.11 A, kept. Peak 3021 (0.74, 0.73, 23.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3023 (0.59, 0.58, 23.10 ppm): 1 diagonal assignment: QD1 LEU 23 - QD1 LEU 23 (0.27) kept Peak 3024 (0.58, 1.01, 23.13 ppm): 3 chemical-shift based assignments, quality = 0.491, support = 1.33, residual support = 8.27: T QD1 ILE 101 - QG1 VAL 99 3.19 +/- 0.70 55.614% * 78.0526% (0.44 10.00 1.20 5.04) = 83.080% kept QD1 LEU 23 - QG1 VAL 99 4.74 +/- 2.58 40.719% * 21.6878% (0.75 1.00 1.96 24.16) = 16.902% kept QG2 VAL 122 - QG1 VAL 99 11.72 +/- 2.78 3.667% * 0.2596% (0.88 1.00 0.02 0.02) = 0.018% Distance limit 3.67 A violated in 0 structures by 0.01 A, kept. Peak 3025 (0.57, 0.73, 23.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3026 (0.12, 1.01, 23.14 ppm): 1 chemical-shift based assignment, quality = 0.989, support = 0.368, residual support = 0.368: QG2 VAL 47 - QG1 VAL 99 6.57 +/- 2.12 100.000% *100.0000% (0.99 0.37 0.37) = 100.000% kept Distance limit 4.61 A violated in 9 structures by 2.01 A, kept. Not enough total support, support cutoff is 0.48 Peak unassigned. Peak 3027 (0.11, 0.95, 23.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3028 (0.11, 0.73, 23.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3040 (2.49, 5.29, 23.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3045 (7.01, 5.32, 62.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3049 (0.92, 5.26, 62.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3050 (4.16, 5.35, 62.54 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3051 (4.15, 5.44, 62.52 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3052 (4.13, 5.42, 62.56 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3053 (4.03, 5.31, 62.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3054 (2.69, 5.30, 62.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3055 (4.17, 5.26, 62.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3056 (0.93, 5.78, 62.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3057 (0.93, 5.67, 62.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3058 (0.93, 5.64, 62.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3059 (0.92, 5.50, 62.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3060 (0.92, 5.26, 62.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3061 (4.32, 5.51, 61.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3062 (4.33, 5.34, 61.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3063 (4.32, 5.37, 61.86 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3064 (4.32, 5.26, 61.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3065 (2.06, 5.30, 61.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3066 (3.63, 5.31, 61.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3067 (1.34, 5.35, 61.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3068 (5.37, 5.36, 60.03 ppm): 1 diagonal assignment: HA THR 79 - HA THR 79 (0.93) kept Peak 3069 (4.73, 5.37, 60.01 ppm): 6 chemical-shift based assignments, quality = 0.582, support = 1.51, residual support = 7.08: HA THR 39 - HA THR 79 11.82 +/- 7.16 27.169% * 52.2354% (0.52 1.96 10.22) = 68.865% kept HA LYS+ 20 - HA THR 79 14.11 +/- 3.63 11.210% * 30.0361% (0.89 0.66 0.27) = 16.339% kept HA2 GLY 30 - HA THR 79 14.45 +/- 4.82 18.431% * 10.9064% (0.60 0.35 0.02) = 9.754% kept HA THR 61 - HA THR 79 16.59 +/- 5.42 15.320% * 6.4126% (0.37 0.34 0.02) = 4.767% kept HA VAL 99 - HA THR 79 16.29 +/- 3.73 13.468% * 0.2530% (0.25 0.02 0.02) = 0.165% kept HA GLN 16 - HA THR 79 16.23 +/- 5.54 14.402% * 0.1566% (0.15 0.02 0.02) = 0.109% kept Distance limit 4.33 A violated in 12 structures by 3.62 A, kept. Peak 3070 (4.49, 5.37, 60.01 ppm): 8 chemical-shift based assignments, quality = 0.821, support = 2.48, residual support = 21.6: O HB THR 79 - HA THR 79 2.66 +/- 0.22 86.128% * 99.5152% (0.82 10.0 2.48 21.62) = 99.987% kept HA SER 77 - HA THR 79 6.76 +/- 0.58 5.844% * 0.1191% (0.98 1.0 0.02 0.02) = 0.008% HB THR 46 - HA THR 79 14.86 +/- 5.90 4.191% * 0.0331% (0.27 1.0 0.02 0.02) = 0.002% HA CYS 123 - HA THR 79 14.62 +/- 3.25 0.761% * 0.1191% (0.98 1.0 0.02 0.02) = 0.001% HA LYS+ 32 - HA THR 79 15.98 +/- 4.53 1.059% * 0.0818% (0.68 1.0 0.02 0.02) = 0.001% HA GLN 102 - HA THR 79 19.45 +/- 5.86 0.966% * 0.0368% (0.30 1.0 0.02 0.02) = 0.000% HA ILE 100 - HA THR 79 17.44 +/- 4.53 0.821% * 0.0368% (0.30 1.0 0.02 0.02) = 0.000% HA MET 126 - HA THR 79 21.24 +/- 3.76 0.231% * 0.0580% (0.48 1.0 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 3071 (1.37, 5.29, 60.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3072 (1.10, 5.36, 60.06 ppm): 4 chemical-shift based assignments, quality = 0.892, support = 3.19, residual support = 21.6: O QG2 THR 79 - HA THR 79 2.99 +/- 0.38 80.425% * 99.8947% (0.89 10.0 3.19 21.62) = 99.989% kept QG2 THR 61 - HA THR 79 14.06 +/- 4.65 17.351% * 0.0487% (0.44 1.0 0.02 0.02) = 0.011% QG2 THR 95 - HA THR 79 13.38 +/- 3.02 1.402% * 0.0412% (0.37 1.0 0.02 0.02) = 0.001% HD3 LYS+ 111 - HA THR 79 17.24 +/- 4.70 0.822% * 0.0154% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 3073 (8.58, 5.35, 59.83 ppm): 4 chemical-shift based assignments, quality = 0.525, support = 3.14, residual support = 19.2: O HN VAL 80 - HA THR 79 2.53 +/- 0.21 91.491% * 93.7036% (0.52 10.0 3.15 19.26) = 99.576% kept HN THR 39 - HA THR 79 12.97 +/- 7.14 5.903% * 6.1637% (0.51 1.0 1.35 10.22) = 0.423% kept HN VAL 73 - HA THR 79 12.44 +/- 2.16 1.049% * 0.0988% (0.55 1.0 0.02 0.02) = 0.001% HN LYS+ 20 - HA THR 79 14.54 +/- 3.72 1.557% * 0.0338% (0.19 1.0 0.02 0.27) = 0.001% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 3074 (5.78, 5.26, 59.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3075 (6.70, 5.31, 59.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3110 (8.96, 5.27, 55.99 ppm): 6 chemical-shift based assignments, quality = 0.699, support = 2.65, residual support = 17.1: O HN ARG+ 22 - HA PHE 21 2.28 +/- 0.08 57.553% * 55.0523% (0.75 10.0 2.16 6.57) = 73.084% kept O HN PHE 21 - HA PHE 21 2.92 +/- 0.02 27.438% * 40.7837% (0.55 10.0 4.10 47.39) = 25.812% kept HN MET 97 - HA PHE 21 5.93 +/- 2.51 11.929% * 3.9988% (0.92 1.0 1.17 2.13) = 1.100% kept HN ILE 19 - HA PHE 21 8.06 +/- 0.69 1.442% * 0.0437% (0.59 1.0 0.02 5.66) = 0.001% HN THR 96 - HA PHE 21 8.99 +/- 1.71 1.193% * 0.0495% (0.67 1.0 0.02 0.02) = 0.001% HN LEU 17 - HA PHE 21 12.53 +/- 1.76 0.444% * 0.0720% (0.98 1.0 0.02 0.02) = 0.001% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 3111 (5.28, 5.27, 56.01 ppm): 1 diagonal assignment: HA PHE 21 - HA PHE 21 (0.89) kept Peak 3121 (0.93, 5.27, 55.83 ppm): 12 chemical-shift based assignments, quality = 0.326, support = 2.82, residual support = 35.4: QG2 ILE 29 - HA PHE 21 4.33 +/- 1.25 37.918% * 55.6730% (0.40 2.72 48.72) = 62.244% kept QG2 VAL 99 - HA PHE 21 4.74 +/- 2.81 41.674% * 28.3198% (0.17 3.22 14.61) = 34.799% kept QD1 LEU 17 - HA PHE 21 8.61 +/- 2.59 9.410% * 9.8322% (0.62 0.31 0.02) = 2.728% kept HG12 ILE 68 - HA PHE 21 16.47 +/- 4.16 1.300% * 2.3022% (0.54 0.08 0.10) = 0.088% QG2 VAL 80 - HA PHE 21 12.49 +/- 3.96 2.575% * 0.4349% (0.42 0.02 0.02) = 0.033% QG2 VAL 62 - HA PHE 21 10.82 +/- 1.61 2.014% * 0.5070% (0.50 0.02 0.02) = 0.030% QG2 VAL 105 - HA PHE 21 15.54 +/- 3.85 1.191% * 0.6318% (0.62 0.02 0.02) = 0.022% HB2 ARG+ 84 - HA PHE 21 15.07 +/- 3.59 1.131% * 0.6276% (0.61 0.02 0.02) = 0.021% QG1 VAL 105 - HA PHE 21 16.25 +/- 3.46 0.716% * 0.6318% (0.62 0.02 0.02) = 0.013% QG2 VAL 73 - HA PHE 21 14.31 +/- 2.48 0.994% * 0.4349% (0.42 0.02 0.02) = 0.013% HG3 LYS+ 110 - HA PHE 21 18.95 +/- 3.74 0.420% * 0.5070% (0.50 0.02 0.02) = 0.006% HG3 LYS+ 117 - HA PHE 21 19.11 +/- 6.31 0.659% * 0.0977% (0.10 0.02 0.02) = 0.002% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 3146 (9.55, 5.29, 55.83 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3147 (9.31, 5.98, 53.57 ppm): 2 chemical-shift based assignments, quality = 0.656, support = 4.48, residual support = 28.1: O HN ILE 29 - HA ASP- 28 2.33 +/- 0.10 72.168% * 99.5921% (0.66 10.0 4.48 28.14) = 99.842% kept HN LEU 23 - HA ASP- 28 3.81 +/- 1.01 27.832% * 0.4079% (0.29 1.0 0.18 0.18) = 0.158% kept Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 3148 (5.98, 5.98, 53.57 ppm): 1 diagonal assignment: HA ASP- 28 - HA ASP- 28 (0.85) kept Peak 3149 (5.20, 5.97, 53.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3165 (2.38, 5.97, 53.61 ppm): 7 chemical-shift based assignments, quality = 0.682, support = 3.5, residual support = 36.5: O T HB3 ASP- 28 - HA ASP- 28 2.70 +/- 0.22 82.564% * 98.6652% (0.68 10.0 10.00 3.50 36.53) = 99.901% kept HA1 GLY 58 - HA ASP- 28 11.03 +/- 3.30 7.891% * 0.9382% (0.52 1.0 1.00 0.25 0.02) = 0.091% HB3 GLU- 50 - HA ASP- 28 12.20 +/- 3.15 3.455% * 0.0927% (0.64 1.0 1.00 0.02 0.02) = 0.004% HB2 LYS+ 78 - HA ASP- 28 17.98 +/- 5.35 1.428% * 0.1069% (0.74 1.0 1.00 0.02 0.02) = 0.002% HG3 GLU- 50 - HA ASP- 28 12.80 +/- 3.13 3.452% * 0.0297% (0.21 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 112 - HA ASP- 28 15.85 +/- 4.21 0.925% * 0.0764% (0.53 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 35 - HA ASP- 28 18.59 +/- 1.49 0.285% * 0.0908% (0.63 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 3166 (2.14, 5.98, 53.56 ppm): 14 chemical-shift based assignments, quality = 0.947, support = 3.0, residual support = 36.5: O T HB2 ASP- 28 - HA ASP- 28 2.50 +/- 0.30 83.265% * 98.9433% (0.95 10.0 10.00 3.00 36.53) = 99.968% kept HA1 GLY 58 - HA ASP- 28 11.03 +/- 3.30 6.224% * 0.3138% (0.24 1.0 1.00 0.25 0.02) = 0.024% HB VAL 47 - HA ASP- 28 10.59 +/- 2.07 2.038% * 0.0646% (0.62 1.0 1.00 0.02 0.02) = 0.002% HG2 PRO 112 - HA ASP- 28 15.85 +/- 4.21 1.257% * 0.0915% (0.88 1.0 1.00 0.02 0.02) = 0.001% HG2 GLU- 45 - HA ASP- 28 14.23 +/- 2.98 1.042% * 0.0799% (0.77 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 75 - HA ASP- 28 14.82 +/- 4.40 0.865% * 0.0755% (0.72 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 64 - HA ASP- 28 16.06 +/- 3.43 0.633% * 0.0985% (0.94 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 78 - HA ASP- 28 18.59 +/- 5.57 0.764% * 0.0799% (0.77 1.0 1.00 0.02 0.02) = 0.001% HG2 GLU- 64 - HA ASP- 28 16.41 +/- 3.80 0.745% * 0.0730% (0.70 1.0 1.00 0.02 0.02) = 0.001% HB VAL 105 - HA ASP- 28 18.30 +/- 5.51 0.750% * 0.0605% (0.58 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 43 - HA ASP- 28 10.94 +/- 1.87 1.338% * 0.0175% (0.17 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 104 - HA ASP- 28 16.10 +/- 4.61 0.649% * 0.0222% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 35 - HA ASP- 28 18.59 +/- 1.49 0.251% * 0.0456% (0.44 1.0 1.00 0.02 0.02) = 0.000% HB VAL 87 - HA ASP- 28 21.06 +/- 4.03 0.179% * 0.0341% (0.33 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 3167 (8.88, 5.57, 52.75 ppm): 3 chemical-shift based assignments, quality = 0.431, support = 5.2, residual support = 36.8: O HN ILE 68 - HA LEU 67 2.37 +/- 0.11 97.335% * 99.7849% (0.43 10.0 5.20 36.82) = 99.998% kept HN GLN 102 - HA LEU 67 14.48 +/- 5.81 2.193% * 0.0392% (0.17 1.0 0.02 0.02) = 0.001% HN ASP- 36 - HA LEU 67 18.95 +/- 4.16 0.472% * 0.1759% (0.76 1.0 0.02 0.02) = 0.001% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 3168 (5.57, 5.57, 52.76 ppm): 1 diagonal assignment: HA LEU 67 - HA LEU 67 (0.76) kept Peak 3173 (1.21, 5.56, 52.82 ppm): 2 chemical-shift based assignments, quality = 0.842, support = 5.1, residual support = 87.9: O T HB2 LEU 67 - HA LEU 67 2.55 +/- 0.24 98.511% * 99.9382% (0.84 10.0 10.00 5.10 87.85) = 99.999% kept HG12 ILE 100 - HA LEU 67 15.86 +/- 5.28 1.489% * 0.0618% (0.52 1.0 1.00 0.02 0.27) = 0.001% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 3174 (0.91, 5.57, 52.81 ppm): 14 chemical-shift based assignments, quality = 0.761, support = 6.45, residual support = 82.6: QD1 LEU 67 - HA LEU 67 3.05 +/- 0.52 49.353% * 69.2224% (0.79 6.68 87.85) = 89.873% kept HG12 ILE 68 - HA LEU 67 5.36 +/- 0.81 12.971% * 29.2835% (0.50 4.47 36.82) = 9.992% kept QG1 VAL 47 - HA LEU 67 11.90 +/- 3.45 11.938% * 0.1931% (0.74 0.02 0.02) = 0.061% HG3 LYS+ 117 - HA LEU 67 15.46 +/- 4.50 2.709% * 0.2187% (0.83 0.02 0.02) = 0.016% HB2 ARG+ 84 - HA LEU 67 12.98 +/- 3.80 6.751% * 0.0789% (0.30 0.02 0.02) = 0.014% QG2 VAL 80 - HA LEU 67 10.38 +/- 1.90 1.883% * 0.1767% (0.67 0.02 0.02) = 0.009% QG2 VAL 40 - HA LEU 67 11.91 +/- 2.87 1.595% * 0.1767% (0.67 0.02 0.02) = 0.007% QG1 VAL 80 - HA LEU 67 10.35 +/- 2.16 2.706% * 0.0950% (0.36 0.02 0.02) = 0.007% QD1 LEU 17 - HA LEU 67 12.69 +/- 4.18 3.330% * 0.0643% (0.25 0.02 0.22) = 0.006% QG2 VAL 87 - HA LEU 67 15.08 +/- 3.70 1.204% * 0.1767% (0.67 0.02 0.02) = 0.006% HG3 LYS+ 110 - HA LEU 67 15.81 +/- 5.56 0.748% * 0.1495% (0.57 0.02 0.02) = 0.003% QG1 VAL 105 - HA LEU 67 15.15 +/- 5.17 1.911% * 0.0576% (0.22 0.02 0.02) = 0.003% QG2 VAL 105 - HA LEU 67 14.43 +/- 5.03 1.417% * 0.0714% (0.27 0.02 0.02) = 0.003% QG2 VAL 125 - HA LEU 67 12.25 +/- 2.84 1.484% * 0.0357% (0.14 0.02 0.02) = 0.001% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 3178 (-0.10, 5.28, 51.29 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3182 (9.54, 5.30, 49.08 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3183 (8.71, 5.26, 49.08 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3184 (6.10, 5.31, 48.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3191 (1.59, 5.30, 47.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3192 (1.21, 5.29, 47.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3193 (0.78, 5.28, 47.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3194 (0.01, 5.29, 47.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3196 (5.54, 5.29, 47.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3197 (2.97, 5.32, 44.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3198 (6.87, 5.30, 44.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3199 (4.70, 5.29, 44.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3200 (3.30, 5.32, 44.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3201 (0.89, 5.29, 43.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3202 (8.72, 5.32, 43.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3203 (9.28, 5.30, 43.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3204 (7.82, 5.29, 42.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3216 (8.27, 5.30, 41.59 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3220 (6.60, 5.30, 39.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3221 (7.72, 5.34, 39.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3222 (6.25, 5.28, 39.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3229 (1.99, 5.29, 39.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3231 (4.85, 5.28, 39.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3244 (7.02, 5.34, 34.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3249 (8.28, 5.33, 72.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3250 (4.93, 5.30, 71.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3260 (9.49, 5.29, 29.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3273 (4.73, 5.29, 27.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3274 (9.50, 5.33, 26.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3298 (0.82, 0.82, 21.27 ppm): 2 diagonal assignments: QG1 VAL 94 - QG1 VAL 94 (0.46) kept QG2 VAL 13 - QG2 VAL 13 (0.05) kept Peak 3299 (0.70, 0.70, 21.32 ppm): 2 diagonal assignments: QG2 THR 96 - QG2 THR 96 (0.66) kept QG2 VAL 94 - QG2 VAL 94 (0.10) kept Peak 3300 (0.91, 0.91, 20.89 ppm): 2 diagonal assignments: HG3 LYS+ 110 - HG3 LYS+ 110 (0.32) kept QG2 VAL 87 - QG2 VAL 87 (0.19) kept Peak 3301 (0.84, 0.83, 20.87 ppm): 1 diagonal assignment: QG2 VAL 13 - QG2 VAL 13 (0.72) kept Peak 3302 (1.38, 1.37, 18.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3303 (0.86, 0.86, 17.88 ppm): 1 diagonal assignment: QG2 ILE 100 - QG2 ILE 100 (0.34) kept Peak 3304 (2.06, 0.71, 17.86 ppm): 32 chemical-shift based assignments, quality = 0.834, support = 6.6, residual support = 146.3: O HB ILE 101 - QG2 ILE 101 2.11 +/- 0.02 59.096% * 84.4279% (0.84 10.0 6.67 148.65) = 98.382% kept HB3 GLU- 75 - QG2 ILE 101 11.32 +/- 4.76 5.183% * 10.6627% (0.81 1.0 2.62 2.89) = 1.090% kept HG2 GLU- 64 - QG2 ILE 101 10.70 +/- 5.92 13.340% * 1.1017% (0.14 1.0 1.53 0.02) = 0.290% kept HG3 GLU- 64 - QG2 ILE 101 10.50 +/- 5.32 3.814% * 3.0151% (0.43 1.0 1.40 0.02) = 0.227% kept HG2 PRO 112 - QG2 ILE 101 11.11 +/- 3.97 1.398% * 0.0690% (0.68 1.0 0.02 0.02) = 0.002% HB VAL 62 - QG2 ILE 101 11.11 +/- 3.41 0.991% * 0.0909% (0.90 1.0 0.02 0.02) = 0.002% HB3 LYS+ 120 - QG2 ILE 68 9.53 +/- 2.71 1.950% * 0.0333% (0.33 1.0 0.02 0.02) = 0.001% HB3 GLU- 75 - QG2 ILE 68 8.62 +/- 1.31 1.443% * 0.0397% (0.39 1.0 0.02 0.65) = 0.001% HB2 GLU- 45 - QG2 ILE 101 11.89 +/- 3.04 0.651% * 0.0571% (0.57 1.0 0.02 0.02) = 0.001% HB3 LYS+ 120 - QG2 ILE 101 14.93 +/- 4.82 0.491% * 0.0684% (0.68 1.0 0.02 0.02) = 0.001% HG2 PRO 112 - QG2 ILE 68 10.50 +/- 3.51 0.893% * 0.0336% (0.33 1.0 0.02 0.02) = 0.001% HA1 GLY 58 - QG2 ILE 101 9.52 +/- 2.78 1.910% * 0.0152% (0.15 1.0 0.02 0.02) = 0.001% HB ILE 101 - QG2 ILE 68 14.20 +/- 4.70 0.700% * 0.0412% (0.41 1.0 0.02 0.02) = 0.001% HB2 LYS+ 110 - QG2 ILE 101 12.95 +/- 3.03 0.528% * 0.0262% (0.26 1.0 0.02 0.02) = 0.000% HB VAL 62 - QG2 ILE 68 14.39 +/- 2.45 0.261% * 0.0443% (0.44 1.0 0.02 0.02) = 0.000% HD3 LYS+ 110 - QG2 ILE 101 13.83 +/- 3.13 0.359% * 0.0321% (0.32 1.0 0.02 0.02) = 0.000% HB2 GLU- 45 - QG2 ILE 68 14.29 +/- 3.12 0.305% * 0.0278% (0.28 1.0 0.02 0.02) = 0.000% HB2 MET 118 - QG2 ILE 68 12.30 +/- 2.89 1.284% * 0.0062% (0.06 1.0 0.02 0.02) = 0.000% HB3 LYS+ 110 - QG2 ILE 101 12.88 +/- 2.91 0.478% * 0.0165% (0.16 1.0 0.02 0.02) = 0.000% HG3 GLU- 64 - QG2 ILE 68 12.52 +/- 1.62 0.354% * 0.0210% (0.21 1.0 0.02 0.02) = 0.000% HB VAL 125 - QG2 ILE 68 12.60 +/- 3.27 0.688% * 0.0102% (0.10 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - QG2 ILE 68 14.41 +/- 4.99 0.947% * 0.0074% (0.07 1.0 0.02 0.02) = 0.000% HG3 PRO 86 - QG2 ILE 101 17.69 +/- 4.17 0.213% * 0.0321% (0.32 1.0 0.02 0.02) = 0.000% HB2 LYS+ 110 - QG2 ILE 68 13.97 +/- 5.10 0.463% * 0.0128% (0.13 1.0 0.02 0.02) = 0.000% HG3 PRO 86 - QG2 ILE 68 15.37 +/- 3.35 0.324% * 0.0157% (0.16 1.0 0.02 0.02) = 0.000% HD3 LYS+ 110 - QG2 ILE 68 15.08 +/- 5.05 0.291% * 0.0157% (0.16 1.0 0.02 0.02) = 0.000% HB3 LYS+ 110 - QG2 ILE 68 13.96 +/- 5.08 0.465% * 0.0080% (0.08 1.0 0.02 0.02) = 0.000% HB2 MET 118 - QG2 ILE 101 16.92 +/- 4.76 0.242% * 0.0127% (0.13 1.0 0.02 0.02) = 0.000% HB3 PRO 35 - QG2 ILE 68 17.31 +/- 4.80 0.307% * 0.0091% (0.09 1.0 0.02 0.02) = 0.000% HG2 GLU- 64 - QG2 ILE 68 12.23 +/- 1.68 0.394% * 0.0070% (0.07 1.0 0.02 0.02) = 0.000% HB VAL 125 - QG2 ILE 101 19.19 +/- 3.96 0.121% * 0.0210% (0.21 1.0 0.02 0.02) = 0.000% HB3 PRO 35 - QG2 ILE 101 18.19 +/- 2.20 0.116% * 0.0186% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 3305 (9.31, 0.95, 17.31 ppm): 2 chemical-shift based assignments, quality = 0.9, support = 6.07, residual support = 68.1: HN ILE 29 - QG2 ILE 29 2.97 +/- 0.75 79.913% * 84.7320% (0.92 6.26 70.25) = 95.667% kept HN LEU 23 - QG2 ILE 29 5.32 +/- 1.57 20.087% * 15.2680% (0.52 1.98 21.63) = 4.333% kept Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 3306 (0.91, 3.93, 56.31 ppm): 14 chemical-shift based assignments, quality = 0.671, support = 1.96, residual support = 26.3: QD1 LEU 67 - HA LEU 74 4.23 +/- 0.91 34.838% * 53.9110% (0.69 2.18 34.82) = 70.528% kept HG12 ILE 68 - HA LEU 74 6.46 +/- 1.90 20.492% * 36.0186% (0.65 1.53 6.32) = 27.717% kept QG1 VAL 80 - HA LEU 74 9.27 +/- 2.71 8.631% * 2.5783% (0.25 0.29 0.02) = 0.836% kept HB2 ARG+ 84 - HA LEU 74 11.10 +/- 2.50 3.323% * 3.7322% (0.44 0.24 0.46) = 0.466% kept QG2 VAL 40 - HA LEU 74 12.50 +/- 3.57 8.295% * 0.3930% (0.55 0.02 0.02) = 0.122% kept QG2 VAL 80 - HA LEU 74 9.51 +/- 1.54 3.700% * 0.5811% (0.81 0.02 0.02) = 0.081% QD1 LEU 17 - HA LEU 74 11.93 +/- 5.07 6.821% * 0.2664% (0.37 0.02 0.02) = 0.068% HG3 LYS+ 117 - HA LEU 74 13.03 +/- 2.31 2.119% * 0.5412% (0.75 0.02 0.02) = 0.043% QG1 VAL 47 - HA LEU 74 12.80 +/- 3.01 2.216% * 0.4451% (0.62 0.02 0.02) = 0.037% HG3 LYS+ 110 - HA LEU 74 15.05 +/- 4.83 1.807% * 0.5188% (0.72 0.02 0.02) = 0.035% QG2 VAL 105 - HA LEU 74 15.17 +/- 4.69 2.053% * 0.2905% (0.40 0.02 0.02) = 0.022% QG2 VAL 87 - HA LEU 74 14.06 +/- 2.76 1.477% * 0.3930% (0.55 0.02 0.02) = 0.022% QG1 VAL 105 - HA LEU 74 15.83 +/- 4.74 1.585% * 0.2432% (0.34 0.02 0.02) = 0.014% QG2 VAL 62 - HA LEU 74 12.28 +/- 2.26 2.644% * 0.0877% (0.12 0.02 0.02) = 0.009% Distance limit 5.08 A violated in 0 structures by 0.01 A, kept. Peak 3307 (2.37, 3.93, 56.31 ppm): 7 chemical-shift based assignments, quality = 0.673, support = 1.68, residual support = 2.15: HG2 PRO 112 - HA LEU 74 8.01 +/- 5.12 37.066% * 79.1798% (0.68 1.80 2.34) = 91.920% kept HA1 GLY 58 - HA LEU 74 15.47 +/- 5.23 13.095% * 16.4548% (0.61 0.42 0.02) = 6.749% kept HB2 LYS+ 78 - HA LEU 74 9.28 +/- 1.70 24.616% * 0.8020% (0.62 0.02 0.02) = 0.618% kept HB3 PRO 35 - HA LEU 74 18.54 +/- 3.93 10.102% * 1.0434% (0.80 0.02 0.02) = 0.330% kept HB3 GLU- 50 - HA LEU 74 16.55 +/- 2.99 4.929% * 1.1044% (0.85 0.02 0.02) = 0.171% kept HG3 GLU- 50 - HA LEU 74 17.31 +/- 3.39 3.900% * 0.8922% (0.69 0.02 0.02) = 0.109% kept HB3 ASP- 28 - HA LEU 74 16.38 +/- 4.03 6.292% * 0.5234% (0.40 0.02 0.02) = 0.103% kept Distance limit 5.22 A violated in 7 structures by 1.16 A, kept. Peak 3308 (4.00, 0.69, 14.32 ppm): 8 chemical-shift based assignments, quality = 0.883, support = 2.36, residual support = 13.7: T HB THR 95 - QD1 ILE 19 5.51 +/- 2.37 36.366% * 95.9760% (0.89 10.00 2.41 14.07) = 97.243% kept HA THR 38 - QD1 ILE 19 6.34 +/- 2.40 29.347% * 2.6128% (0.72 1.00 0.67 0.34) = 2.136% kept HA1 GLY 92 - QD1 ILE 19 9.09 +/- 2.88 16.302% * 1.3574% (0.83 1.00 0.30 0.02) = 0.617% kept HA VAL 13 - QD1 ILE 19 12.10 +/- 2.08 2.318% * 0.0365% (0.34 1.00 0.02 0.02) = 0.002% HB THR 95 - QD1 ILE 68 14.90 +/- 5.61 5.191% * 0.0056% (0.05 1.00 0.02 0.02) = 0.001% HA THR 38 - QD1 ILE 68 13.58 +/- 4.11 4.907% * 0.0045% (0.04 1.00 0.02 0.02) = 0.001% HA1 GLY 92 - QD1 ILE 68 15.63 +/- 5.39 4.161% * 0.0052% (0.05 1.00 0.02 0.02) = 0.001% HA VAL 13 - QD1 ILE 68 18.56 +/- 5.98 1.409% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.01 A, kept. Peak 3309 (0.69, 0.69, 14.32 ppm): 1 diagonal assignment: QD1 ILE 19 - QD1 ILE 19 (0.97) kept Peak 3310 (2.94, 0.80, 12.73 ppm): 4 chemical-shift based assignments, quality = 0.302, support = 1.06, residual support = 0.374: HB2 HIS+ 98 - QD1 ILE 100 5.74 +/- 1.30 43.396% * 53.2368% (0.19 1.37 0.47) = 72.943% kept HA1 GLY 58 - QD1 ILE 100 9.81 +/- 2.83 17.009% * 34.0625% (0.60 0.29 0.15) = 18.292% kept HE3 LYS+ 60 - QD1 ILE 100 12.02 +/- 4.76 22.744% * 10.7895% (0.60 0.09 0.02) = 7.748% kept HB2 CYS 121 - QD1 ILE 100 15.01 +/- 4.96 16.851% * 1.9113% (0.48 0.02 0.02) = 1.017% kept Distance limit 4.94 A violated in 0 structures by 0.14 A, kept. Peak 3311 (0.83, 3.28, 50.26 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3312 (0.84, 1.88, 50.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3313 (1.97, 3.61, 50.61 ppm): 30 chemical-shift based assignments, quality = 0.295, support = 4.03, residual support = 50.1: O HG3 PRO 104 - HD2 PRO 104 2.69 +/- 0.29 24.864% * 64.0730% (0.37 10.0 1.00 3.43 52.46) = 66.235% kept O T HG2 PRO 112 - HD2 PRO 112 2.65 +/- 0.29 24.511% * 28.9973% (0.17 10.0 10.00 5.42 46.62) = 29.550% kept O HG3 PRO 31 - HD2 PRO 31 2.76 +/- 0.23 21.981% * 4.5207% (0.03 10.0 1.00 3.66 37.90) = 4.131% kept T HG3 PRO 116 - HD2 PRO 112 10.28 +/- 2.84 2.048% * 0.3872% (0.22 1.0 10.00 0.02 0.02) = 0.033% T HG3 PRO 104 - HD2 PRO 112 14.39 +/- 3.79 0.663% * 0.6327% (0.36 1.0 10.00 0.02 0.02) = 0.017% T HG3 PRO 116 - HD2 PRO 31 17.84 +/- 6.80 2.153% * 0.0888% (0.05 1.0 10.00 0.02 0.02) = 0.008% HB VAL 73 - HD2 PRO 112 11.97 +/- 5.72 2.664% * 0.0638% (0.37 1.0 1.00 0.02 0.63) = 0.007% T HG2 PRO 112 - HD2 PRO 104 15.37 +/- 4.23 0.280% * 0.2936% (0.17 1.0 10.00 0.02 0.02) = 0.003% T HG3 PRO 116 - HD2 PRO 104 20.48 +/- 5.14 0.203% * 0.3921% (0.23 1.0 10.00 0.02 0.02) = 0.003% HB3 GLU- 109 - HD2 PRO 112 8.00 +/- 0.94 1.079% * 0.0488% (0.28 1.0 1.00 0.02 0.02) = 0.002% HB2 GLU- 75 - HD2 PRO 112 10.47 +/- 5.56 3.993% * 0.0098% (0.06 1.0 1.00 0.02 4.95) = 0.002% HB2 LYS+ 108 - HD2 PRO 112 9.59 +/- 2.17 0.802% * 0.0387% (0.22 1.0 1.00 0.02 0.02) = 0.001% T HG2 PRO 112 - HD2 PRO 31 15.25 +/- 5.25 0.396% * 0.0665% (0.04 1.0 10.00 0.02 0.02) = 0.001% HB3 GLU- 109 - HD2 PRO 104 14.01 +/- 3.47 0.485% * 0.0494% (0.28 1.0 1.00 0.02 0.02) = 0.001% HB VAL 13 - HD2 PRO 112 22.71 +/- 7.33 0.489% * 0.0413% (0.24 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 75 - HD2 PRO 31 13.72 +/- 5.25 6.801% * 0.0023% (0.01 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 55 - HD2 PRO 31 15.97 +/- 4.76 3.436% * 0.0041% (0.02 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 108 - HD2 PRO 104 12.66 +/- 2.32 0.286% * 0.0392% (0.23 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 31 - HD2 PRO 112 16.62 +/- 5.56 0.494% * 0.0197% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HD2 PRO 104 19.34 +/- 5.34 0.140% * 0.0646% (0.37 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HD2 PRO 31 16.79 +/- 5.95 0.529% * 0.0146% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB VAL 13 - HD2 PRO 31 15.93 +/- 4.15 0.549% * 0.0095% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 55 - HD2 PRO 104 17.74 +/- 4.63 0.201% * 0.0180% (0.10 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 31 - HD2 PRO 104 18.94 +/- 4.49 0.152% * 0.0200% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 109 - HD2 PRO 31 18.66 +/- 6.24 0.213% * 0.0112% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 75 - HD2 PRO 104 17.72 +/- 4.97 0.201% * 0.0100% (0.06 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HD2 PRO 31 19.27 +/- 4.25 0.118% * 0.0145% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 55 - HD2 PRO 112 19.13 +/- 4.77 0.096% * 0.0177% (0.10 1.0 1.00 0.02 0.12) = 0.000% HB2 LYS+ 108 - HD2 PRO 31 19.43 +/- 5.81 0.152% * 0.0089% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB VAL 13 - HD2 PRO 104 29.77 +/- 3.52 0.022% * 0.0418% (0.24 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 3314 (3.60, 3.59, 50.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3315 (2.22, 1.86, 47.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3316 (2.23, 1.75, 47.61 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3317 (2.80, 1.86, 47.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3318 (0.73, 1.74, 47.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3319 (0.55, 1.74, 47.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3320 (0.74, 1.86, 47.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3321 (0.55, 1.86, 47.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3322 (1.77, 1.86, 47.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3323 (0.46, 1.47, 46.84 ppm): 2 chemical-shift based assignments, quality = 0.826, support = 3.96, residual support = 34.8: T QD2 LEU 74 - HB3 LEU 67 3.13 +/- 0.94 95.871% * 99.5869% (0.83 10.00 3.96 34.82) = 99.982% kept T QD2 LEU 43 - HB3 LEU 67 11.05 +/- 2.65 4.129% * 0.4131% (0.34 10.00 0.02 0.02) = 0.018% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 3324 (0.46, 1.21, 46.82 ppm): 2 chemical-shift based assignments, quality = 0.866, support = 2.32, residual support = 34.8: T QD2 LEU 74 - HB2 LEU 67 3.59 +/- 0.52 93.585% * 99.4755% (0.87 10.00 2.32 34.82) = 99.964% kept T QD2 LEU 43 - HB2 LEU 67 10.85 +/- 2.65 6.415% * 0.5245% (0.46 10.00 0.02 0.02) = 0.036% Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 3325 (5.58, 1.21, 46.81 ppm): 1 chemical-shift based assignment, quality = 0.854, support = 5.1, residual support = 87.9: O T HA LEU 67 - HB2 LEU 67 2.55 +/- 0.24 100.000% *100.0000% (0.85 10.0 10.00 5.10 87.85) = 100.000% kept Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 3326 (5.58, 1.47, 46.81 ppm): 1 chemical-shift based assignment, quality = 0.792, support = 4.48, residual support = 87.9: O HA LEU 67 - HB3 LEU 67 2.53 +/- 0.28 100.000% *100.0000% (0.79 10.0 4.48 87.85) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3327 (1.39, 2.13, 45.41 ppm): 11 chemical-shift based assignments, quality = 0.744, support = 2.44, residual support = 8.45: HD3 LYS+ 20 - HB2 ASP- 28 4.05 +/- 1.35 44.870% * 67.4336% (0.84 2.47 8.65) = 81.530% kept HB3 LYS+ 20 - HB2 ASP- 28 5.43 +/- 1.86 24.392% * 24.5567% (0.29 2.61 8.65) = 16.140% kept HG13 ILE 100 - HB2 ASP- 28 13.56 +/- 4.04 15.231% * 5.3283% (0.53 0.31 0.02) = 2.187% kept QG2 THR 39 - HB2 ASP- 28 13.38 +/- 3.24 2.937% * 0.5094% (0.78 0.02 0.02) = 0.040% HG2 LYS+ 78 - HB2 ASP- 28 19.37 +/- 5.70 2.413% * 0.3945% (0.61 0.02 0.02) = 0.026% HG LEU 67 - HB2 ASP- 28 16.36 +/- 5.08 2.265% * 0.3209% (0.49 0.02 0.02) = 0.020% HG13 ILE 68 - HB2 ASP- 28 19.10 +/- 5.83 1.230% * 0.5885% (0.91 0.02 0.02) = 0.020% QB ALA 93 - HB2 ASP- 28 12.83 +/- 2.50 1.837% * 0.3453% (0.53 0.02 0.02) = 0.017% QB ALA 11 - HB2 ASP- 28 16.44 +/- 3.82 1.718% * 0.2080% (0.32 0.02 0.02) = 0.010% QB ALA 37 - HB2 ASP- 28 16.45 +/- 1.94 1.123% * 0.2080% (0.32 0.02 0.02) = 0.006% HB3 LEU 17 - HB2 ASP- 28 13.09 +/- 2.41 1.984% * 0.1068% (0.16 0.02 0.02) = 0.006% Distance limit 4.96 A violated in 0 structures by 0.02 A, kept. Peak 3328 (1.02, 2.13, 45.41 ppm): 2 chemical-shift based assignments, quality = 0.468, support = 2.12, residual support = 7.52: HG3 LYS+ 20 - HB2 ASP- 28 4.49 +/- 1.51 71.342% * 72.5709% (0.42 2.37 8.65) = 86.819% kept QG1 VAL 99 - HB2 ASP- 28 8.16 +/- 2.85 28.658% * 27.4291% (0.78 0.48 0.10) = 13.181% kept Distance limit 5.32 A violated in 0 structures by 0.01 A, kept. Peak 3329 (1.39, 2.38, 45.41 ppm): 11 chemical-shift based assignments, quality = 0.733, support = 2.45, residual support = 8.47: HD3 LYS+ 20 - HB3 ASP- 28 3.86 +/- 1.34 42.580% * 67.9404% (0.84 2.47 8.65) = 79.672% kept HB3 LYS+ 20 - HB3 ASP- 28 4.94 +/- 1.95 27.044% * 24.6173% (0.29 2.60 8.65) = 18.335% kept HG13 ILE 100 - HB3 ASP- 28 13.48 +/- 4.24 13.928% * 4.7408% (0.53 0.27 0.02) = 1.818% kept QG2 THR 39 - HB3 ASP- 28 12.88 +/- 3.20 4.618% * 0.5132% (0.78 0.02 0.02) = 0.065% HG2 LYS+ 78 - HB3 ASP- 28 18.64 +/- 6.06 4.009% * 0.3975% (0.61 0.02 0.02) = 0.044% QB ALA 93 - HB3 ASP- 28 12.46 +/- 2.55 1.915% * 0.3479% (0.53 0.02 0.02) = 0.018% HG13 ILE 68 - HB3 ASP- 28 18.42 +/- 5.74 1.121% * 0.5930% (0.90 0.02 0.02) = 0.018% HG LEU 67 - HB3 ASP- 28 15.74 +/- 5.04 1.547% * 0.3233% (0.49 0.02 0.02) = 0.014% QB ALA 37 - HB3 ASP- 28 16.06 +/- 1.94 0.983% * 0.2096% (0.32 0.02 0.02) = 0.006% QB ALA 11 - HB3 ASP- 28 16.19 +/- 3.64 0.784% * 0.2096% (0.32 0.02 0.02) = 0.005% HB3 LEU 17 - HB3 ASP- 28 12.61 +/- 2.35 1.471% * 0.1076% (0.16 0.02 0.02) = 0.004% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 3330 (1.02, 2.38, 45.41 ppm): 2 chemical-shift based assignments, quality = 0.638, support = 2.27, residual support = 8.01: HG3 LYS+ 20 - HB3 ASP- 28 4.10 +/- 1.46 73.264% * 81.9662% (0.64 2.40 8.65) = 92.568% kept QG1 VAL 99 - HB3 ASP- 28 8.00 +/- 2.83 26.736% * 18.0338% (0.57 0.60 0.10) = 7.432% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3331 (0.68, 3.46, 45.57 ppm): 8 chemical-shift based assignments, quality = 0.632, support = 2.17, residual support = 9.12: T QG2 ILE 68 - HA1 GLY 71 3.36 +/- 0.89 78.196% * 98.4050% (0.63 10.00 2.17 9.12) = 99.942% kept T QG2 ILE 101 - HA1 GLY 71 16.75 +/- 4.97 2.123% * 0.7825% (0.50 10.00 0.02 0.02) = 0.022% T QG2 THR 96 - HA1 GLY 71 18.55 +/- 6.10 3.726% * 0.3424% (0.22 10.00 0.02 0.02) = 0.017% QD1 ILE 19 - HA1 GLY 71 17.32 +/- 4.61 6.768% * 0.0950% (0.61 1.00 0.02 0.02) = 0.008% QG2 VAL 94 - HA1 GLY 71 17.78 +/- 7.03 5.896% * 0.0984% (0.63 1.00 0.02 0.02) = 0.008% HG12 ILE 19 - HA1 GLY 71 21.08 +/- 5.29 1.504% * 0.0995% (0.64 1.00 0.02 0.02) = 0.002% QG2 ILE 48 - HA1 GLY 71 16.60 +/- 3.39 1.016% * 0.1004% (0.64 1.00 0.02 0.02) = 0.001% QG1 VAL 62 - HA1 GLY 71 16.87 +/- 2.82 0.770% * 0.0767% (0.49 1.00 0.02 0.02) = 0.001% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 3332 (3.53, 3.53, 45.27 ppm): 1 diagonal assignment: HA1 GLY 26 - HA1 GLY 26 (0.82) kept Peak 3333 (1.60, 1.16, 41.76 ppm): 20 chemical-shift based assignments, quality = 0.152, support = 5.41, residual support = 164.1: O HG LEU 43 - HB2 LEU 43 2.64 +/- 0.28 42.686% * 88.5933% (0.15 10.0 5.49 166.82) = 98.270% kept HB VAL 122 - HB2 LEU 74 5.88 +/- 2.24 10.564% * 3.4566% (0.11 1.0 1.08 13.32) = 0.949% kept HB ILE 68 - HB2 LEU 74 7.04 +/- 1.49 4.794% * 4.7152% (0.11 1.0 1.47 6.32) = 0.587% kept HD3 LYS+ 32 - HB2 LEU 43 8.16 +/- 3.04 4.509% * 0.4882% (0.84 1.0 0.02 0.02) = 0.057% HB3 LYS+ 32 - HB2 LEU 43 8.60 +/- 2.60 3.466% * 0.4225% (0.73 1.0 0.02 0.02) = 0.038% HG LEU 17 - HB2 LEU 43 10.42 +/- 2.87 9.644% * 0.0886% (0.15 1.0 0.02 0.02) = 0.022% HB ILE 19 - HB2 LEU 43 6.96 +/- 2.14 5.980% * 0.1001% (0.17 1.0 0.02 0.02) = 0.016% HD3 LYS+ 32 - HB2 LEU 74 15.10 +/- 4.33 1.458% * 0.3542% (0.61 1.0 0.02 0.02) = 0.013% HB ILE 68 - HB2 LEU 43 14.78 +/- 4.47 4.541% * 0.0886% (0.15 1.0 0.02 0.02) = 0.010% HB3 LYS+ 32 - HB2 LEU 74 15.18 +/- 4.24 1.280% * 0.3066% (0.53 1.0 0.02 0.02) = 0.010% HG LEU 17 - HB2 LEU 74 13.26 +/- 6.33 5.942% * 0.0643% (0.11 1.0 0.02 0.02) = 0.010% HG3 LYS+ 78 - HB2 LEU 74 10.57 +/- 1.50 1.021% * 0.1378% (0.24 1.0 0.02 0.02) = 0.004% HG2 LYS+ 110 - HB2 LEU 74 15.08 +/- 4.62 0.504% * 0.2665% (0.46 1.0 0.02 0.02) = 0.003% HG3 LYS+ 78 - HB2 LEU 43 14.75 +/- 4.50 0.672% * 0.1899% (0.33 1.0 0.02 0.02) = 0.003% HG12 ILE 101 - HB2 LEU 74 14.60 +/- 5.26 1.050% * 0.0566% (0.10 1.0 0.02 0.02) = 0.002% HG2 LYS+ 110 - HB2 LEU 43 19.40 +/- 2.89 0.130% * 0.3673% (0.63 1.0 0.02 0.02) = 0.001% HB ILE 19 - HB2 LEU 74 14.54 +/- 3.28 0.565% * 0.0726% (0.13 1.0 0.02 0.02) = 0.001% HG12 ILE 101 - HB2 LEU 43 13.39 +/- 2.39 0.447% * 0.0781% (0.13 1.0 0.02 0.02) = 0.001% HG LEU 43 - HB2 LEU 74 13.32 +/- 2.32 0.458% * 0.0643% (0.11 1.0 0.02 0.02) = 0.001% HB VAL 122 - HB2 LEU 43 15.65 +/- 3.14 0.288% * 0.0886% (0.15 1.0 0.02 0.02) = 0.001% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 3334 (0.46, 1.29, 41.94 ppm): 2 chemical-shift based assignments, quality = 0.686, support = 5.43, residual support = 125.8: O QD2 LEU 74 - HB3 LEU 74 2.51 +/- 0.40 97.738% * 99.9382% (0.69 10.0 5.43 125.80) = 99.999% kept QD2 LEU 43 - HB3 LEU 74 11.30 +/- 2.33 2.262% * 0.0618% (0.42 1.0 0.02 0.02) = 0.001% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 3335 (-0.04, 1.29, 41.94 ppm): 1 chemical-shift based assignment, quality = 0.675, support = 4.97, residual support = 125.8: O QD1 LEU 74 - HB3 LEU 74 2.76 +/- 0.38 100.000% *100.0000% (0.68 10.0 4.97 125.80) = 100.000% kept Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 3336 (6.90, 1.92, 41.19 ppm): 6 chemical-shift based assignments, quality = 0.506, support = 4.93, residual support = 48.3: QD PHE 21 - HB ILE 29 3.49 +/- 0.99 80.160% * 95.0972% (0.51 4.96 48.72) = 99.200% kept QD PHE 21 - HB2 LEU 23 7.26 +/- 0.81 15.869% * 3.7974% (0.12 0.84 1.04) = 0.784% kept HD22 ASN 15 - HB ILE 29 17.14 +/- 2.76 1.047% * 0.6408% (0.85 0.02 0.02) = 0.009% HD21 ASN 119 - HB ILE 29 18.36 +/- 4.68 1.526% * 0.2542% (0.34 0.02 0.02) = 0.005% HD22 ASN 15 - HB2 LEU 23 22.14 +/- 1.51 0.446% * 0.1506% (0.20 0.02 0.02) = 0.001% HD21 ASN 119 - HB2 LEU 23 21.01 +/- 5.54 0.952% * 0.0598% (0.08 0.02 0.02) = 0.001% Distance limit 4.90 A violated in 0 structures by 0.02 A, kept. Peak 3337 (5.29, 2.74, 39.91 ppm): 1 chemical-shift based assignment, quality = 0.142, support = 3.07, residual support = 47.4: O HA PHE 21 - HB3 PHE 21 2.61 +/- 0.26 100.000% *100.0000% (0.14 10.0 3.07 47.39) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3338 (5.29, 2.97, 39.90 ppm): 1 chemical-shift based assignment, quality = 0.102, support = 3.13, residual support = 47.4: O HA PHE 21 - HB2 PHE 21 2.96 +/- 0.16 100.000% *100.0000% (0.10 10.0 3.13 47.39) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3339 (7.43, 2.28, 37.56 ppm): 4 chemical-shift based assignments, quality = 0.092, support = 2.98, residual support = 14.7: HN GLU- 64 - HG2 GLU- 64 3.54 +/- 0.79 30.910% * 22.5530% (0.04 3.89 23.41) = 35.716% kept HN THR 61 - HG2 GLU- 64 7.32 +/- 2.63 11.766% * 48.1759% (0.21 1.70 2.51) = 29.041% kept HN GLU- 64 - HG3 GLU- 64 2.96 +/- 0.67 44.414% * 9.8389% (0.02 3.98 23.41) = 22.389% kept HN THR 61 - HG3 GLU- 64 6.59 +/- 2.61 12.911% * 19.4323% (0.09 1.61 2.51) = 12.854% kept Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 3340 (7.42, 2.02, 31.82 ppm): 2 chemical-shift based assignments, quality = 0.302, support = 0.02, residual support = 0.02: HN THR 61 - HB3 GLU- 75 14.78 +/- 4.92 43.642% * 78.7327% (0.37 0.02 0.02) = 74.138% kept HN GLU- 64 - HB3 GLU- 75 12.98 +/- 3.97 56.358% * 21.2673% (0.10 0.02 0.02) = 25.862% kept Distance limit 4.85 A violated in 18 structures by 6.67 A, eliminated. Peak unassigned. Peak 3341 (8.09, 1.96, 31.75 ppm): 10 chemical-shift based assignments, quality = 0.612, support = 1.71, residual support = 1.25: HN VAL 122 - HB VAL 73 7.56 +/- 2.04 15.118% * 32.4553% (0.92 1.36 0.51) = 28.785% kept HN VAL 122 - HB2 GLU- 75 6.83 +/- 2.34 19.478% * 23.2987% (0.45 1.99 2.08) = 26.623% kept HN CYS 121 - HB VAL 73 7.62 +/- 2.56 16.664% * 22.8368% (0.69 1.27 0.32) = 22.325% kept HN CYS 121 - HB2 GLU- 75 7.29 +/- 2.43 18.245% * 20.5152% (0.34 2.32 2.16) = 21.959% kept HN LYS+ 110 - HB VAL 73 15.30 +/- 6.20 7.916% * 0.3600% (0.69 0.02 0.02) = 0.167% kept HN LYS+ 110 - HB2 GLU- 75 14.39 +/- 5.16 6.393% * 0.1765% (0.34 0.02 0.02) = 0.066% HN SER 88 - HB VAL 73 17.24 +/- 5.69 3.389% * 0.1530% (0.29 0.02 0.02) = 0.030% HN SER 88 - HB2 GLU- 75 14.69 +/- 4.74 4.238% * 0.0750% (0.14 0.02 0.02) = 0.019% HN GLY 26 - HB2 GLU- 75 17.61 +/- 7.00 7.004% * 0.0426% (0.08 0.02 0.02) = 0.017% HN GLY 26 - HB VAL 73 19.94 +/- 5.51 1.556% * 0.0868% (0.17 0.02 0.02) = 0.008% Distance limit 4.89 A violated in 4 structures by 0.57 A, kept. Peak 3342 (4.24, 2.02, 30.22 ppm): 68 chemical-shift based assignments, quality = 0.31, support = 3.62, residual support = 13.1: O HA GLU- 10 - HB3 GLU- 10 2.89 +/- 0.19 18.552% * 42.0968% (0.41 10.0 1.00 3.97 16.68) = 64.009% kept O T HA GLU- 107 - HB3 GLU- 107 2.83 +/- 0.12 19.561% * 12.8370% (0.13 10.0 10.00 3.23 4.77) = 20.581% kept T HA LYS+ 108 - HB3 GLU- 107 5.19 +/- 0.49 3.507% * 22.6741% (0.22 1.0 10.00 2.58 5.37) = 6.517% kept O T HA GLU- 75 - HB3 GLU- 75 2.73 +/- 0.24 21.622% * 3.5418% (0.03 10.0 10.00 3.26 15.64) = 6.277% kept HA ALA 11 - HB3 GLU- 10 4.91 +/- 0.41 3.934% * 3.3039% (0.28 1.0 1.00 2.29 6.79) = 1.065% kept T HA PRO 59 - HB3 GLU- 75 15.81 +/- 5.93 1.277% * 7.9096% (0.11 1.0 10.00 1.38 0.23) = 0.828% kept T HA GLU- 56 - HB3 GLU- 75 17.99 +/- 6.87 2.875% * 1.9039% (0.07 1.0 10.00 0.57 0.02) = 0.449% kept HA ASN 76 - HB3 GLU- 75 5.28 +/- 0.61 3.744% * 0.5194% (0.08 1.0 1.00 1.34 0.02) = 0.159% kept T HA GLU- 10 - HB2 HIS+ 14 9.20 +/- 2.21 0.928% * 0.3158% (0.31 1.0 10.00 0.02 0.02) = 0.024% T HA GLU- 64 - HB3 GLU- 75 13.07 +/- 4.46 7.179% * 0.0318% (0.03 1.0 10.00 0.02 0.02) = 0.019% T HA GLU- 12 - HB2 HIS+ 14 6.71 +/- 0.79 1.647% * 0.1298% (0.13 1.0 10.00 0.02 0.81) = 0.018% T HB3 SER 49 - HB3 GLU- 75 16.10 +/- 3.38 1.111% * 0.0524% (0.05 1.0 10.00 0.02 0.02) = 0.005% T HA SER 49 - HB3 GLU- 75 15.86 +/- 3.50 0.443% * 0.1142% (0.11 1.0 10.00 0.02 0.02) = 0.004% T HA SER 49 - HB3 GLU- 107 18.28 +/- 6.40 0.217% * 0.2033% (0.20 1.0 10.00 0.02 0.02) = 0.004% T HA PRO 59 - HB2 HIS+ 14 23.84 +/- 5.58 0.106% * 0.2832% (0.28 1.0 10.00 0.02 0.02) = 0.002% T HB3 SER 49 - HB3 GLU- 107 17.48 +/- 6.58 0.290% * 0.0932% (0.09 1.0 10.00 0.02 0.02) = 0.002% HA GLU- 18 - HB3 GLU- 10 11.56 +/- 3.73 0.724% * 0.0365% (0.36 1.0 1.00 0.02 0.02) = 0.002% HA GLU- 12 - HB3 GLU- 10 7.24 +/- 1.01 1.418% * 0.0173% (0.17 1.0 1.00 0.02 0.02) = 0.002% HA ASN 119 - HB2 HIS+ 14 16.94 +/- 9.77 1.243% * 0.0179% (0.17 1.0 1.00 0.02 0.02) = 0.002% T HA LYS+ 108 - HB3 GLU- 75 15.94 +/- 3.98 0.173% * 0.1274% (0.12 1.0 10.00 0.02 0.02) = 0.002% T HA SER 49 - HB3 GLU- 10 23.12 +/- 4.64 0.058% * 0.3775% (0.37 1.0 10.00 0.02 0.02) = 0.002% HA GLU- 18 - HB2 HIS+ 14 9.64 +/- 2.08 0.796% * 0.0274% (0.27 1.0 1.00 0.02 0.02) = 0.002% T HA GLU- 75 - HB2 HIS+ 14 17.94 +/- 5.98 0.244% * 0.0878% (0.09 1.0 10.00 0.02 0.02) = 0.002% T HA SER 49 - HB2 HIS+ 14 22.53 +/- 4.52 0.074% * 0.2832% (0.28 1.0 10.00 0.02 0.02) = 0.002% HA ALA 11 - HB2 HIS+ 14 8.62 +/- 1.19 0.917% * 0.0217% (0.21 1.0 1.00 0.02 0.02) = 0.002% HA GLU- 109 - HB3 GLU- 107 7.58 +/- 0.80 1.182% * 0.0165% (0.16 1.0 1.00 0.02 0.02) = 0.002% HA ALA 42 - HB3 GLU- 10 18.29 +/- 6.02 0.445% * 0.0398% (0.39 1.0 1.00 0.02 0.02) = 0.001% T HA PRO 59 - HB3 GLU- 10 24.99 +/- 5.71 0.045% * 0.3775% (0.37 1.0 10.00 0.02 0.02) = 0.001% T HA LYS+ 108 - HB2 HIS+ 14 26.36 +/- 6.72 0.050% * 0.3158% (0.31 1.0 10.00 0.02 0.02) = 0.001% T HA PRO 59 - HB3 GLU- 107 20.22 +/- 4.06 0.078% * 0.2033% (0.20 1.0 10.00 0.02 0.02) = 0.001% T HA GLU- 10 - HB3 GLU- 107 30.05 +/- 7.50 0.054% * 0.2267% (0.22 1.0 10.00 0.02 0.02) = 0.001% T HB3 SER 49 - HB3 GLU- 10 23.84 +/- 5.07 0.071% * 0.1731% (0.17 1.0 10.00 0.02 0.02) = 0.001% T HA GLU- 10 - HB3 GLU- 75 19.70 +/- 4.57 0.093% * 0.1274% (0.12 1.0 10.00 0.02 0.02) = 0.001% T HA GLU- 64 - HB3 GLU- 107 17.43 +/- 5.70 0.200% * 0.0565% (0.06 1.0 10.00 0.02 0.02) = 0.001% T HB3 SER 49 - HB2 HIS+ 14 23.35 +/- 4.74 0.066% * 0.1298% (0.13 1.0 10.00 0.02 0.02) = 0.001% T HA GLU- 107 - HB3 GLU- 75 17.53 +/- 4.56 0.117% * 0.0721% (0.07 1.0 10.00 0.02 0.02) = 0.001% HA ASN 119 - HB3 GLU- 10 19.20 +/- 8.85 0.345% * 0.0238% (0.23 1.0 1.00 0.02 0.02) = 0.001% T HA GLU- 12 - HB3 GLU- 75 19.28 +/- 5.40 0.136% * 0.0524% (0.05 1.0 10.00 0.02 0.02) = 0.001% T HA GLU- 107 - HB2 HIS+ 14 28.17 +/- 7.15 0.038% * 0.1788% (0.17 1.0 10.00 0.02 0.02) = 0.001% T HA GLU- 56 - HB2 HIS+ 14 25.67 +/- 5.46 0.039% * 0.1661% (0.16 1.0 10.00 0.02 0.02) = 0.001% T HA GLU- 56 - HB3 GLU- 107 23.42 +/- 5.07 0.054% * 0.1193% (0.12 1.0 10.00 0.02 0.02) = 0.001% HA ASN 76 - HB2 HIS+ 14 18.21 +/- 6.34 0.335% * 0.0192% (0.19 1.0 1.00 0.02 0.02) = 0.001% T HA GLU- 75 - HB3 GLU- 107 18.40 +/- 3.92 0.098% * 0.0630% (0.06 1.0 10.00 0.02 0.02) = 0.001% HA ASN 76 - HB3 GLU- 10 20.25 +/- 5.97 0.226% * 0.0255% (0.25 1.0 1.00 0.02 0.02) = 0.000% HA ASN 119 - HB3 GLU- 75 10.59 +/- 2.65 0.728% * 0.0072% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA ALA 42 - HB3 GLU- 75 14.33 +/- 3.17 0.418% * 0.0121% (0.12 1.0 1.00 0.02 0.02) = 0.000% HA ALA 42 - HB2 HIS+ 14 18.32 +/- 4.14 0.156% * 0.0299% (0.29 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 18 - HB3 GLU- 75 13.86 +/- 4.23 0.411% * 0.0110% (0.11 1.0 1.00 0.02 0.02) = 0.000% T HA GLU- 64 - HB2 HIS+ 14 23.28 +/- 5.30 0.057% * 0.0787% (0.08 1.0 10.00 0.02 0.02) = 0.000% HA GLU- 109 - HB3 GLU- 10 26.53 +/- 7.81 0.148% * 0.0306% (0.30 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 108 - HB3 GLU- 10 27.55 +/- 7.44 0.087% * 0.0421% (0.41 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 54 - HB3 GLU- 10 26.29 +/- 7.36 0.075% * 0.0421% (0.41 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 54 - HB3 GLU- 75 19.80 +/- 6.82 0.241% * 0.0127% (0.12 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 109 - HB3 GLU- 75 15.40 +/- 5.95 0.323% * 0.0093% (0.09 1.0 1.00 0.02 0.02) = 0.000% T HA GLU- 12 - HB3 GLU- 107 30.01 +/- 6.87 0.028% * 0.0932% (0.09 1.0 10.00 0.02 0.02) = 0.000% HA ALA 42 - HB3 GLU- 107 22.31 +/- 5.91 0.112% * 0.0214% (0.21 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 54 - HB2 HIS+ 14 25.90 +/- 7.00 0.072% * 0.0316% (0.31 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 54 - HB3 GLU- 107 24.34 +/- 6.20 0.094% * 0.0227% (0.22 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 18 - HB3 GLU- 107 23.86 +/- 5.26 0.091% * 0.0197% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 109 - HB2 HIS+ 14 25.41 +/- 7.45 0.074% * 0.0229% (0.22 1.0 1.00 0.02 0.02) = 0.000% HA ASN 76 - HB3 GLU- 107 19.45 +/- 5.74 0.114% * 0.0138% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 75 - HB3 GLU- 10 19.64 +/- 5.50 0.116% * 0.0117% (0.11 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 107 - HB3 GLU- 10 29.23 +/- 8.10 0.049% * 0.0238% (0.23 1.0 1.00 0.02 0.02) = 0.000% HA ALA 11 - HB3 GLU- 75 19.86 +/- 5.24 0.111% * 0.0088% (0.09 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 56 - HB3 GLU- 10 26.16 +/- 6.19 0.039% * 0.0221% (0.22 1.0 1.00 0.02 0.02) = 0.000% HA ASN 119 - HB3 GLU- 107 21.77 +/- 3.74 0.061% * 0.0128% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA ALA 11 - HB3 GLU- 107 30.31 +/- 7.53 0.041% * 0.0156% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 64 - HB3 GLU- 10 24.88 +/- 5.09 0.039% * 0.0105% (0.10 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 3343 (4.37, 4.36, 72.92 ppm): 1 diagonal assignment: HB THR 61 - HB THR 61 (0.89) kept Peak 3344 (4.72, 4.36, 72.92 ppm): 6 chemical-shift based assignments, quality = 0.861, support = 3.59, residual support = 26.8: O HA THR 61 - HB THR 61 2.65 +/- 0.19 80.297% * 99.5288% (0.86 10.0 3.59 26.85) = 99.978% kept HA VAL 99 - HB THR 61 12.62 +/- 4.51 16.243% * 0.0848% (0.73 1.0 0.02 0.02) = 0.017% HA2 GLY 30 - HB THR 61 13.77 +/- 3.87 1.456% * 0.1107% (0.96 1.0 0.02 0.02) = 0.002% HA THR 39 - HB THR 61 14.60 +/- 2.59 0.745% * 0.1088% (0.94 1.0 0.02 0.02) = 0.001% HA LYS+ 20 - HB THR 61 14.39 +/- 2.55 0.632% * 0.0995% (0.86 1.0 0.02 0.02) = 0.001% HA GLN 16 - HB THR 61 20.33 +/- 5.60 0.627% * 0.0673% (0.58 1.0 0.02 0.02) = 0.001% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 3345 (8.77, 4.36, 72.92 ppm): 4 chemical-shift based assignments, quality = 0.66, support = 5.4, residual support = 30.7: HN VAL 62 - HB THR 61 2.53 +/- 0.59 98.273% * 98.8290% (0.66 5.40 30.70) = 99.994% kept HN SER 69 - HB THR 61 16.23 +/- 2.97 1.018% * 0.3016% (0.54 0.02 0.02) = 0.003% HN PHE 34 - HB THR 61 18.10 +/- 2.22 0.383% * 0.4621% (0.83 0.02 0.02) = 0.002% HN THR 95 - HB THR 61 18.85 +/- 3.06 0.326% * 0.4072% (0.73 0.02 0.02) = 0.001% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 3346 (1.46, 0.39, 29.23 ppm): 10 chemical-shift based assignments, quality = 0.949, support = 5.32, residual support = 179.6: O T HG13 ILE 48 - HG12 ILE 48 1.75 +/- 0.00 90.575% * 99.5694% (0.95 10.0 10.00 5.32 179.57) = 99.995% kept HG3 LYS+ 60 - HG12 ILE 48 8.42 +/- 2.60 1.691% * 0.0963% (0.92 1.0 1.00 0.02 3.82) = 0.002% HB3 LYS+ 44 - HG12 ILE 48 6.95 +/- 2.30 4.203% * 0.0308% (0.29 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 59 - HG12 ILE 48 9.62 +/- 2.34 1.097% * 0.0963% (0.92 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 67 - HG12 ILE 48 13.71 +/- 3.19 0.393% * 0.0834% (0.79 1.0 1.00 0.02 0.02) = 0.000% HG LEU 90 - HG12 ILE 48 19.58 +/- 5.87 0.305% * 0.0410% (0.39 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 113 - HG12 ILE 48 16.30 +/- 7.44 0.562% * 0.0222% (0.21 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 55 - HG12 ILE 48 11.63 +/- 2.91 0.547% * 0.0175% (0.17 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 113 - HG12 ILE 48 16.77 +/- 7.61 0.520% * 0.0154% (0.15 1.0 1.00 0.02 0.02) = 0.000% QB ALA 70 - HG12 ILE 48 17.78 +/- 2.34 0.107% * 0.0277% (0.26 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 3347 (3.04, 3.04, 29.47 ppm): 1 diagonal assignment: HB3 TRP 51 - HB3 TRP 51 (0.17) kept Peak 3348 (2.15, 3.08, 67.42 ppm): 14 chemical-shift based assignments, quality = 0.851, support = 4.05, residual support = 106.8: O HB VAL 47 - HA VAL 47 2.64 +/- 0.28 68.399% * 98.2831% (0.85 10.0 4.05 106.92) = 99.899% kept HG2 PRO 112 - HA VAL 47 14.35 +/- 5.00 5.459% * 1.0171% (0.86 1.0 0.21 0.02) = 0.083% HA1 GLY 58 - HA VAL 47 8.77 +/- 2.90 12.868% * 0.0279% (0.24 1.0 0.02 0.02) = 0.005% HG2 GLU- 45 - HA VAL 47 8.15 +/- 0.84 3.098% * 0.0518% (0.45 1.0 0.02 0.02) = 0.002% HG3 GLU- 64 - HA VAL 47 11.48 +/- 2.67 1.441% * 0.1064% (0.92 1.0 0.02 0.02) = 0.002% HB2 ASP- 28 - HA VAL 47 11.27 +/- 2.34 1.718% * 0.0853% (0.74 1.0 0.02 0.02) = 0.002% HG2 GLU- 64 - HA VAL 47 11.90 +/- 3.10 1.584% * 0.0853% (0.74 1.0 0.02 0.02) = 0.002% HB3 LYS+ 78 - HA VAL 47 17.95 +/- 5.16 1.139% * 0.1055% (0.91 1.0 0.02 0.02) = 0.002% HB3 GLU- 75 - HA VAL 47 14.61 +/- 3.15 0.721% * 0.0718% (0.62 1.0 0.02 0.02) = 0.001% HG2 PRO 104 - HA VAL 47 15.79 +/- 4.99 0.986% * 0.0518% (0.45 1.0 0.02 0.02) = 0.001% HB3 PRO 35 - HA VAL 47 15.74 +/- 2.84 0.675% * 0.0523% (0.45 1.0 0.02 0.02) = 0.001% HG2 GLN 102 - HA VAL 47 13.05 +/- 3.69 1.188% * 0.0144% (0.12 1.0 0.02 0.02) = 0.000% HB VAL 105 - HA VAL 47 18.41 +/- 4.59 0.426% * 0.0329% (0.28 1.0 0.02 0.02) = 0.000% HB VAL 87 - HA VAL 47 20.15 +/- 5.20 0.298% * 0.0144% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 3349 (0.94, 3.44, 66.58 ppm): 22 chemical-shift based assignments, quality = 0.789, support = 3.43, residual support = 40.3: O QG2 VAL 62 - HA VAL 62 2.81 +/- 0.34 46.337% * 98.5385% (0.79 10.0 3.43 40.31) = 99.935% kept QG2 VAL 80 - HA VAL 40 10.01 +/- 5.11 14.161% * 0.0384% (0.31 1.0 0.02 0.02) = 0.012% HG3 LYS+ 110 - HA VAL 62 17.47 +/- 6.94 4.825% * 0.0691% (0.55 1.0 0.02 0.02) = 0.007% QG2 VAL 80 - HA VAL 62 13.43 +/- 5.83 5.931% * 0.0562% (0.45 1.0 0.02 0.02) = 0.007% QD1 LEU 17 - HA VAL 62 14.60 +/- 3.92 2.416% * 0.1030% (0.83 1.0 0.02 0.02) = 0.005% QG2 VAL 99 - HA VAL 40 9.36 +/- 2.88 8.078% * 0.0300% (0.24 1.0 0.02 0.02) = 0.005% QD1 LEU 17 - HA VAL 40 9.37 +/- 2.19 2.697% * 0.0704% (0.56 1.0 0.02 0.02) = 0.004% QG2 VAL 62 - HA VAL 40 9.27 +/- 3.44 2.711% * 0.0673% (0.54 1.0 0.02 0.02) = 0.004% QG2 ILE 29 - HA VAL 40 8.58 +/- 1.64 2.902% * 0.0584% (0.47 1.0 0.02 0.02) = 0.004% QG2 ILE 29 - HA VAL 62 10.82 +/- 2.63 1.592% * 0.0855% (0.68 1.0 0.02 0.02) = 0.003% QG2 VAL 99 - HA VAL 62 10.60 +/- 2.82 1.912% * 0.0439% (0.35 1.0 0.02 0.02) = 0.002% HB2 ARG+ 84 - HA VAL 40 12.59 +/- 4.73 1.060% * 0.0673% (0.54 1.0 0.02 0.02) = 0.002% QG2 VAL 73 - HA VAL 62 14.61 +/- 4.20 0.798% * 0.0892% (0.71 1.0 0.02 0.02) = 0.002% QG2 VAL 105 - HA VAL 62 14.60 +/- 3.31 0.598% * 0.1010% (0.81 1.0 0.02 0.02) = 0.001% QG1 VAL 105 - HA VAL 62 15.32 +/- 3.46 0.548% * 0.1046% (0.84 1.0 0.02 0.02) = 0.001% QG2 VAL 73 - HA VAL 40 13.21 +/- 3.76 0.884% * 0.0609% (0.49 1.0 0.02 0.02) = 0.001% HG12 ILE 68 - HA VAL 40 15.11 +/- 4.65 0.894% * 0.0529% (0.42 1.0 0.02 0.02) = 0.001% HB2 ARG+ 84 - HA VAL 62 18.54 +/- 5.26 0.445% * 0.0985% (0.79 1.0 0.02 0.02) = 0.001% HG12 ILE 68 - HA VAL 62 15.70 +/- 3.01 0.415% * 0.0775% (0.62 1.0 0.02 0.02) = 0.001% QG2 VAL 105 - HA VAL 40 18.33 +/- 3.79 0.348% * 0.0690% (0.55 1.0 0.02 0.02) = 0.001% QG1 VAL 105 - HA VAL 40 19.07 +/- 3.38 0.236% * 0.0715% (0.57 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA VAL 40 20.47 +/- 3.44 0.211% * 0.0472% (0.38 1.0 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 3350 (0.90, 0.89, 25.09 ppm): 2 diagonal assignments: HG3 LYS+ 117 - HG3 LYS+ 117 (0.62) kept QG2 VAL 40 - QG2 VAL 40 (0.17) kept Peak 3351 (0.93, 0.93, 24.69 ppm): 1 diagonal assignment: QD1 LEU 17 - QD1 LEU 17 (0.21) kept Peak 3352 (4.99, 3.71, 65.41 ppm): 5 chemical-shift based assignments, quality = 0.937, support = 2.72, residual support = 18.1: O HA SER 69 - HB3 SER 69 2.74 +/- 0.27 76.913% * 89.4727% (0.94 10.0 2.71 18.34) = 97.200% kept HA ILE 68 - HB3 SER 69 4.67 +/- 0.49 19.079% * 10.3787% (0.69 1.0 3.19 10.99) = 2.797% kept HA MET 97 - HB3 SER 69 17.32 +/- 5.30 2.550% * 0.0544% (0.57 1.0 0.02 0.02) = 0.002% HA PRO 31 - HB3 SER 69 17.91 +/- 5.35 0.970% * 0.0718% (0.76 1.0 0.02 0.02) = 0.001% HA ALA 33 - HB3 SER 69 18.60 +/- 4.70 0.488% * 0.0224% (0.24 1.0 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 3353 (8.81, 3.71, 65.41 ppm): 5 chemical-shift based assignments, quality = 0.355, support = 2.58, residual support = 18.3: O HN SER 69 - HB3 SER 69 2.65 +/- 0.52 94.043% * 99.4281% (0.35 10.0 2.58 18.34) = 99.991% kept HN ASN 57 - HB3 SER 69 19.09 +/- 7.31 2.007% * 0.2121% (0.76 1.0 0.02 0.02) = 0.005% HN LYS+ 32 - HB3 SER 69 17.74 +/- 4.82 1.036% * 0.1820% (0.65 1.0 0.02 0.02) = 0.002% HN LYS+ 60 - HB3 SER 69 17.51 +/- 5.75 1.554% * 0.1188% (0.42 1.0 0.02 0.02) = 0.002% HN THR 95 - HB3 SER 69 17.26 +/- 5.55 1.359% * 0.0590% (0.21 1.0 0.02 0.02) = 0.001% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 3354 (8.81, 3.54, 65.41 ppm): 4 chemical-shift based assignments, quality = 0.126, support = 2.58, residual support = 18.3: O HN SER 69 - HB2 SER 69 2.89 +/- 0.45 94.266% * 98.2794% (0.13 10.0 2.58 18.34) = 99.963% kept HN ASN 57 - HB2 SER 69 19.22 +/- 7.60 3.533% * 0.6313% (0.81 1.0 0.02 0.02) = 0.024% HN LYS+ 60 - HB2 SER 69 17.81 +/- 5.94 1.440% * 0.4868% (0.62 1.0 0.02 0.02) = 0.008% HN LYS+ 32 - HB2 SER 69 18.14 +/- 4.95 0.761% * 0.6025% (0.77 1.0 0.02 0.02) = 0.005% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 3355 (7.32, 3.43, 65.81 ppm): 7 chemical-shift based assignments, quality = 0.226, support = 6.81, residual support = 155.8: O HN ILE 48 - HA ILE 48 2.76 +/- 0.11 75.368% * 43.6464% (0.14 10.0 7.20 179.57) = 84.007% kept HN VAL 47 - HA ILE 48 5.14 +/- 0.20 11.823% * 51.9684% (0.68 1.0 4.88 31.47) = 15.691% kept HZ PHE 34 - HA ILE 48 11.84 +/- 3.37 2.796% * 2.9860% (0.57 1.0 0.34 0.02) = 0.213% kept QE PHE 34 - HA ILE 48 10.64 +/- 2.49 2.679% * 0.7953% (0.57 1.0 0.09 0.02) = 0.054% HZ2 TRP 51 - HA ILE 48 9.90 +/- 2.74 5.399% * 0.1766% (0.57 1.0 0.02 0.02) = 0.024% QD PHE 34 - HA ILE 48 11.70 +/- 2.09 1.414% * 0.2186% (0.70 1.0 0.02 0.02) = 0.008% HN ARG+ 84 - HA ILE 48 17.60 +/- 3.88 0.521% * 0.2086% (0.67 1.0 0.02 0.02) = 0.003% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 3356 (3.43, 3.43, 65.81 ppm): 1 diagonal assignment: HA ILE 48 - HA ILE 48 (0.70) kept Peak 3357 (8.75, 3.44, 66.51 ppm): 8 chemical-shift based assignments, quality = 0.857, support = 4.26, residual support = 40.3: O HN VAL 62 - HA VAL 62 2.77 +/- 0.11 84.622% * 99.6467% (0.86 10.0 4.26 40.31) = 99.991% kept HN GLU- 56 - HA VAL 62 12.62 +/- 3.63 4.089% * 0.0719% (0.62 1.0 0.02 0.02) = 0.003% HN ILE 101 - HA VAL 62 13.07 +/- 3.53 1.942% * 0.0763% (0.66 1.0 0.02 0.02) = 0.002% HN VAL 62 - HA VAL 40 12.07 +/- 3.55 3.535% * 0.0377% (0.32 1.0 0.02 0.02) = 0.002% HN PHE 34 - HA VAL 40 10.00 +/- 1.90 3.029% * 0.0306% (0.26 1.0 0.02 0.02) = 0.001% HN ILE 101 - HA VAL 40 14.71 +/- 3.10 1.222% * 0.0289% (0.25 1.0 0.02 0.02) = 0.000% HN PHE 34 - HA VAL 62 18.08 +/- 2.89 0.430% * 0.0807% (0.69 1.0 0.02 0.02) = 0.000% HN GLU- 56 - HA VAL 40 16.27 +/- 3.71 1.130% * 0.0272% (0.23 1.0 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 3358 (0.56, 1.63, 27.60 ppm): 3 chemical-shift based assignments, quality = 0.924, support = 5.27, residual support = 146.4: O T QD1 ILE 101 - HG12 ILE 101 2.14 +/- 0.02 84.321% * 91.8187% (0.94 10.0 10.00 5.34 148.65) = 98.457% kept T QD1 LEU 23 - HG12 ILE 101 6.48 +/- 2.84 14.873% * 8.1556% (0.17 1.0 10.00 1.01 0.61) = 1.543% kept QG2 VAL 122 - HG12 ILE 101 14.32 +/- 4.19 0.806% * 0.0258% (0.26 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 3359 (8.01, 3.84, 64.57 ppm): 8 chemical-shift based assignments, quality = 0.0853, support = 0.02, residual support = 0.02: HN LYS+ 111 - HB3 SER 77 16.34 +/- 6.21 18.877% * 16.1916% (0.09 0.02 0.02) = 27.515% kept HN LYS+ 111 - HB3 SER 88 22.50 +/- 6.67 11.167% * 17.8052% (0.10 0.02 0.02) = 17.900% kept HN SER 27 - HB3 SER 77 20.18 +/- 6.91 11.651% * 16.1916% (0.09 0.02 0.02) = 16.982% kept HN MET 126 - HB3 SER 77 17.02 +/- 4.31 14.084% * 12.4016% (0.07 0.02 0.02) = 15.723% kept HN MET 126 - HB3 SER 88 25.54 +/- 7.02 5.500% * 13.6375% (0.08 0.02 0.02) = 6.752% kept HN SER 27 - HB3 SER 88 23.99 +/- 3.63 3.552% * 17.8052% (0.10 0.02 0.02) = 5.693% kept HN LEU 43 - HB3 SER 88 15.77 +/- 4.71 17.149% * 3.1252% (0.02 0.02 0.02) = 4.825% kept HN LEU 43 - HB3 SER 77 15.07 +/- 3.80 18.021% * 2.8420% (0.02 0.02 0.02) = 4.610% kept Distance limit 5.05 A violated in 19 structures by 4.82 A, eliminated. Peak unassigned. Peak 3360 (8.01, 3.71, 64.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3361 (0.11, 0.11, 22.78 ppm): 1 diagonal assignment: QG2 VAL 47 - QG2 VAL 47 (0.20) kept Peak 3362 (0.89, 0.11, 22.78 ppm): 9 chemical-shift based assignments, quality = 0.189, support = 4.87, residual support = 106.9: O QG1 VAL 47 - QG2 VAL 47 2.05 +/- 0.06 64.910% * 99.3910% (0.19 10.0 4.87 106.92) = 99.959% kept QG1 VAL 80 - QG2 VAL 47 9.93 +/- 3.96 14.804% * 0.1070% (0.20 1.0 0.02 0.02) = 0.025% QD1 LEU 67 - QG2 VAL 47 9.55 +/- 2.69 4.160% * 0.0926% (0.18 1.0 0.02 0.02) = 0.006% QG2 VAL 40 - QG2 VAL 47 6.80 +/- 1.53 3.320% * 0.1048% (0.20 1.0 0.02 0.02) = 0.005% QG2 VAL 80 - QG2 VAL 47 9.67 +/- 4.06 9.967% * 0.0219% (0.04 1.0 0.02 0.02) = 0.003% HG3 LYS+ 117 - QG2 VAL 47 14.97 +/- 4.75 0.623% * 0.0847% (0.16 1.0 0.02 0.02) = 0.001% QG2 VAL 87 - QG2 VAL 47 12.80 +/- 2.68 0.417% * 0.1048% (0.20 1.0 0.02 0.02) = 0.001% QG2 ILE 100 - QG2 VAL 47 8.85 +/- 2.47 1.591% * 0.0171% (0.03 1.0 0.02 0.02) = 0.000% QG2 VAL 125 - QG2 VAL 47 16.14 +/- 3.21 0.209% * 0.0761% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 3363 (2.14, 0.11, 22.78 ppm): 14 chemical-shift based assignments, quality = 0.152, support = 4.73, residual support = 105.5: O T HB VAL 47 - QG2 VAL 47 2.12 +/- 0.02 56.120% * 87.6511% (0.15 10.0 10.00 4.77 106.92) = 98.678% kept HG2 GLU- 45 - QG2 VAL 47 6.15 +/- 1.04 3.682% * 9.7069% (0.15 1.0 1.00 2.21 0.02) = 0.717% kept HB3 LEU 43 - QG2 VAL 47 3.67 +/- 1.55 28.882% * 0.9936% (0.03 1.0 1.00 1.22 0.88) = 0.576% kept T HB3 GLU- 75 - QG2 VAL 47 11.41 +/- 2.36 0.838% * 0.8887% (0.15 1.0 10.00 0.02 0.02) = 0.015% HG3 GLU- 64 - QG2 VAL 47 9.17 +/- 2.36 1.262% * 0.1197% (0.21 1.0 1.00 0.02 0.02) = 0.003% HA1 GLY 58 - QG2 VAL 47 7.78 +/- 1.96 3.906% * 0.0306% (0.05 1.0 1.00 0.02 0.02) = 0.002% HG2 GLU- 64 - QG2 VAL 47 9.56 +/- 2.61 1.290% * 0.0905% (0.16 1.0 1.00 0.02 0.02) = 0.002% HG2 PRO 112 - QG2 VAL 47 11.68 +/- 3.89 0.885% * 0.1111% (0.19 1.0 1.00 0.02 0.02) = 0.002% HB2 ASP- 28 - QG2 VAL 47 9.48 +/- 1.69 0.827% * 0.1165% (0.20 1.0 1.00 0.02 0.02) = 0.002% HB3 PRO 35 - QG2 VAL 47 11.85 +/- 2.23 0.626% * 0.0562% (0.10 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 78 - QG2 VAL 47 14.26 +/- 3.35 0.298% * 0.1047% (0.18 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 104 - QG2 VAL 47 13.77 +/- 3.31 0.912% * 0.0336% (0.06 1.0 1.00 0.02 0.02) = 0.001% HB VAL 105 - QG2 VAL 47 15.87 +/- 3.00 0.191% * 0.0635% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB VAL 87 - QG2 VAL 47 15.76 +/- 3.74 0.281% * 0.0336% (0.06 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 3364 (3.08, 0.11, 22.78 ppm): 3 chemical-shift based assignments, quality = 0.119, support = 4.49, residual support = 106.4: O T HA VAL 47 - QG2 VAL 47 2.83 +/- 0.40 79.017% * 94.1718% (0.12 10.0 10.00 4.50 106.92) = 99.474% kept HB3 TRP 51 - QG2 VAL 47 7.43 +/- 1.60 6.674% * 5.7710% (0.08 1.0 1.00 1.85 5.01) = 0.515% kept HA1 GLY 58 - QG2 VAL 47 7.78 +/- 1.96 14.308% * 0.0572% (0.07 1.0 1.00 0.02 0.02) = 0.011% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 3365 (3.52, 0.11, 22.78 ppm): 3 chemical-shift based assignments, quality = 0.168, support = 2.8, residual support = 8.45: HA LYS+ 44 - QG2 VAL 47 2.84 +/- 1.06 69.369% * 99.2535% (0.17 2.81 8.45) = 99.914% kept HA1 GLY 30 - QG2 VAL 47 6.76 +/- 2.96 29.217% * 0.1749% (0.04 0.02 0.02) = 0.074% HA1 GLY 26 - QG2 VAL 47 12.08 +/- 2.05 1.415% * 0.5716% (0.14 0.02 0.02) = 0.012% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 3366 (6.87, 0.11, 22.78 ppm): 4 chemical-shift based assignments, quality = 0.144, support = 3.3, residual support = 21.1: QD PHE 21 - QG2 VAL 47 3.64 +/- 1.10 44.130% * 56.9123% (0.17 3.34 21.82) = 62.969% kept HZ PHE 21 - QG2 VAL 47 3.79 +/- 1.34 40.369% * 33.3363% (0.09 3.49 21.82) = 33.741% kept HD21 ASN 119 - QG2 VAL 47 14.83 +/- 5.21 13.650% * 9.5916% (0.20 0.48 0.02) = 3.283% kept HD22 ASN 15 - QG2 VAL 47 14.50 +/- 2.82 1.851% * 0.1598% (0.08 0.02 0.02) = 0.007% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 3367 (7.33, 0.11, 22.78 ppm): 6 chemical-shift based assignments, quality = 0.184, support = 5.28, residual support = 95.0: HN VAL 47 - QG2 VAL 47 2.23 +/- 0.56 66.872% * 57.1295% (0.18 5.75 106.92) = 88.780% kept HZ PHE 34 - QG2 VAL 47 6.86 +/- 2.26 14.261% * 19.4102% (0.19 1.84 0.43) = 6.433% kept QE PHE 34 - QG2 VAL 47 6.01 +/- 1.63 12.027% * 14.6708% (0.19 1.39 0.43) = 4.100% kept QD PHE 34 - QG2 VAL 47 6.80 +/- 1.34 3.967% * 6.3313% (0.19 0.60 0.43) = 0.584% kept HZ2 TRP 51 - QG2 VAL 47 8.94 +/- 1.93 1.868% * 2.2668% (0.19 0.21 5.01) = 0.098% HN ARG+ 84 - QG2 VAL 47 12.48 +/- 3.04 1.005% * 0.1914% (0.18 0.02 0.02) = 0.004% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 3368 (7.06, 0.11, 22.78 ppm): 2 chemical-shift based assignments, quality = 0.0789, support = 4.36, residual support = 21.8: T QE PHE 21 - QG2 VAL 47 2.75 +/- 0.95 95.184% * 99.7546% (0.08 10.00 4.36 21.82) = 99.988% kept QD TYR 83 - QG2 VAL 47 10.16 +/- 2.88 4.816% * 0.2454% (0.19 1.00 0.02 0.02) = 0.012% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 3369 (7.51, 0.11, 22.78 ppm): 2 chemical-shift based assignments, quality = 0.111, support = 0.744, residual support = 4.96: HE3 TRP 51 - QG2 VAL 47 6.88 +/- 1.95 78.011% * 97.0175% (0.11 0.75 5.01) = 99.141% kept HN ASP- 82 - QG2 VAL 47 13.28 +/- 3.92 21.989% * 2.9825% (0.13 0.02 0.02) = 0.859% kept Distance limit 5.26 A violated in 10 structures by 1.74 A, kept. Peak 3370 (0.59, 0.59, 22.78 ppm): 1 diagonal assignment: QD1 LEU 23 - QD1 LEU 23 (0.92) kept Peak 3371 (0.94, 0.59, 22.78 ppm): 11 chemical-shift based assignments, quality = 0.839, support = 2.96, residual support = 22.6: QG2 ILE 29 - QD1 LEU 23 3.37 +/- 1.71 41.078% * 53.9912% (0.97 2.75 21.63) = 60.649% kept QG2 VAL 99 - QD1 LEU 23 4.76 +/- 2.37 32.961% * 43.4385% (0.65 3.30 24.16) = 39.154% kept QD1 LEU 17 - QD1 LEU 23 10.02 +/- 2.92 7.981% * 0.3260% (0.80 0.02 0.02) = 0.071% QG2 VAL 62 - QD1 LEU 23 8.43 +/- 1.16 3.129% * 0.4071% (1.00 0.02 0.02) = 0.035% QG2 VAL 80 - QD1 LEU 23 11.01 +/- 3.80 6.623% * 0.1257% (0.31 0.02 0.02) = 0.023% QG2 VAL 105 - QD1 LEU 23 11.86 +/- 2.99 2.651% * 0.3111% (0.76 0.02 0.02) = 0.023% QG1 VAL 105 - QD1 LEU 23 12.40 +/- 2.88 2.060% * 0.3401% (0.84 0.02 0.02) = 0.019% QG2 VAL 73 - QD1 LEU 23 12.40 +/- 2.56 1.166% * 0.3991% (0.98 0.02 0.02) = 0.013% HB2 ARG+ 84 - QD1 LEU 23 14.28 +/- 2.90 0.746% * 0.2956% (0.73 0.02 0.02) = 0.006% HG3 LYS+ 110 - QD1 LEU 23 15.99 +/- 3.72 0.893% * 0.1674% (0.41 0.02 0.02) = 0.004% HG12 ILE 68 - QD1 LEU 23 13.91 +/- 3.66 0.713% * 0.1982% (0.49 0.02 0.02) = 0.004% Distance limit 3.63 A violated in 0 structures by 0.07 A, kept. Peak 3372 (1.64, 0.59, 22.78 ppm): 10 chemical-shift based assignments, quality = 0.829, support = 3.65, residual support = 122.4: O HG LEU 23 - QD1 LEU 23 2.11 +/- 0.02 73.828% * 63.2812% (0.84 10.0 1.00 3.87 132.91) = 92.026% kept T HG12 ILE 101 - QD1 LEU 23 6.48 +/- 2.84 12.340% * 29.1053% (0.76 1.0 10.00 1.01 0.61) = 7.075% kept HB3 ARG+ 22 - QD1 LEU 23 5.38 +/- 1.01 6.159% * 7.3694% (0.73 1.0 1.00 2.68 6.52) = 0.894% kept HG LEU 43 - QD1 LEU 23 8.84 +/- 2.00 1.564% * 0.0550% (0.73 1.0 1.00 0.02 0.02) = 0.002% HB ILE 100 - QD1 LEU 23 8.04 +/- 2.38 2.518% * 0.0150% (0.20 1.0 1.00 0.02 0.02) = 0.001% HB ILE 68 - QD1 LEU 23 14.17 +/- 4.32 0.599% * 0.0550% (0.73 1.0 1.00 0.02 0.02) = 0.001% HB VAL 122 - QD1 LEU 23 14.40 +/- 3.40 0.518% * 0.0550% (0.73 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 66 - QD1 LEU 23 11.04 +/- 3.69 1.496% * 0.0169% (0.22 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 78 - QD1 LEU 23 15.00 +/- 4.53 0.631% * 0.0340% (0.45 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 110 - QD1 LEU 23 15.95 +/- 4.01 0.347% * 0.0133% (0.18 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 3373 (1.91, 0.59, 22.78 ppm): 13 chemical-shift based assignments, quality = 0.742, support = 4.69, residual support = 99.5: O T HB2 LEU 23 - QD1 LEU 23 2.62 +/- 0.38 55.901% * 56.6163% (0.80 10.0 10.00 5.24 132.91) = 69.988% kept T HB ILE 29 - QD1 LEU 23 3.81 +/- 1.21 31.631% * 42.8849% (0.61 1.0 10.00 3.40 21.63) = 29.998% kept HB3 GLN 102 - QD1 LEU 23 9.71 +/- 2.02 2.201% * 0.0701% (0.99 1.0 1.00 0.02 0.02) = 0.003% HB3 ARG+ 53 - QD1 LEU 23 8.71 +/- 2.39 2.538% * 0.0591% (0.84 1.0 1.00 0.02 0.02) = 0.003% HB3 GLU- 56 - QD1 LEU 23 9.66 +/- 2.17 2.116% * 0.0591% (0.84 1.0 1.00 0.02 0.02) = 0.003% HB2 PRO 112 - QD1 LEU 23 13.29 +/- 3.67 1.331% * 0.0692% (0.98 1.0 1.00 0.02 0.02) = 0.002% HD3 LYS+ 63 - QD1 LEU 23 12.48 +/- 1.62 0.846% * 0.0693% (0.98 1.0 1.00 0.02 0.02) = 0.001% HB3 GLN 16 - QD1 LEU 23 14.69 +/- 3.01 0.829% * 0.0317% (0.45 1.0 1.00 0.02 0.02) = 0.001% HG2 GLU- 18 - QD1 LEU 23 12.92 +/- 1.37 0.682% * 0.0317% (0.45 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - QD1 LEU 23 12.61 +/- 3.40 0.931% * 0.0208% (0.29 1.0 1.00 0.02 0.02) = 0.000% HB3 CYS 123 - QD1 LEU 23 17.61 +/- 3.58 0.282% * 0.0486% (0.69 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 116 - QD1 LEU 23 16.27 +/- 4.87 0.503% * 0.0197% (0.28 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 10 - QD1 LEU 23 18.82 +/- 2.98 0.209% * 0.0197% (0.28 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 3374 (2.18, 0.59, 22.78 ppm): 15 chemical-shift based assignments, quality = 0.983, support = 4.17, residual support = 23.6: T HB VAL 99 - QD1 LEU 23 5.96 +/- 3.05 31.862% * 90.9806% (1.00 10.00 4.25 24.16) = 97.469% kept HA1 GLY 58 - QD1 LEU 23 5.79 +/- 2.64 29.567% * 1.8134% (0.32 1.00 1.25 3.24) = 1.803% kept T HG2 GLN 102 - QD1 LEU 23 9.66 +/- 2.48 3.502% * 3.6358% (0.87 10.00 0.09 0.02) = 0.428% kept HB3 GLU- 75 - QD1 LEU 23 11.79 +/- 3.85 6.665% * 0.7809% (0.30 1.00 0.57 0.18) = 0.175% kept T HG2 GLN 16 - QD1 LEU 23 15.47 +/- 2.51 0.862% * 0.8938% (0.98 10.00 0.02 0.02) = 0.026% HG3 GLU- 64 - QD1 LEU 23 10.91 +/- 2.60 8.044% * 0.0799% (0.88 1.00 0.02 0.02) = 0.022% HB2 ASP- 82 - QD1 LEU 23 14.67 +/- 4.78 1.773% * 0.3333% (0.90 1.00 0.08 0.02) = 0.020% HG2 GLU- 64 - QD1 LEU 23 11.30 +/- 2.88 4.796% * 0.0909% (1.00 1.00 0.02 0.02) = 0.015% HB3 PRO 104 - QD1 LEU 23 12.60 +/- 4.07 4.332% * 0.0904% (0.99 1.00 0.02 0.02) = 0.013% T HG3 GLN 16 - QD1 LEU 23 15.22 +/- 2.31 0.807% * 0.3110% (0.34 10.00 0.02 0.02) = 0.008% HG2 PRO 112 - QD1 LEU 23 12.61 +/- 3.40 2.732% * 0.0896% (0.98 1.00 0.02 0.02) = 0.008% T HG2 MET 126 - QD1 LEU 23 22.92 +/- 4.20 0.252% * 0.6621% (0.73 10.00 0.02 0.02) = 0.006% HG2 PRO 104 - QD1 LEU 23 11.92 +/- 3.62 3.883% * 0.0375% (0.41 1.00 0.02 0.02) = 0.005% HB3 PRO 35 - QD1 LEU 23 16.01 +/- 1.86 0.672% * 0.0602% (0.66 1.00 0.02 0.02) = 0.001% T HG3 MET 126 - QD1 LEU 23 22.60 +/- 4.00 0.250% * 0.1407% (0.15 10.00 0.02 0.02) = 0.001% Distance limit 4.26 A violated in 0 structures by 0.02 A, kept. Peak 3375 (2.76, 0.59, 22.78 ppm): 4 chemical-shift based assignments, quality = 0.781, support = 1.46, residual support = 2.91: HA1 GLY 58 - QD1 LEU 23 5.79 +/- 2.64 48.992% * 52.1865% (0.92 1.25 3.24) = 55.026% kept HE3 LYS+ 20 - QD1 LEU 23 5.58 +/- 0.88 44.068% * 47.3850% (0.61 1.72 2.51) = 44.942% kept HB3 ASP- 115 - QD1 LEU 23 15.74 +/- 4.33 4.550% * 0.2021% (0.22 0.02 0.02) = 0.020% HB2 ASN 119 - QD1 LEU 23 15.25 +/- 4.08 2.391% * 0.2263% (0.25 0.02 0.02) = 0.012% Distance limit 5.38 A violated in 0 structures by 0.03 A, kept. Peak 3376 (4.79, 0.59, 22.78 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 5.56, residual support = 132.9: HA LEU 23 - QD1 LEU 23 2.83 +/- 0.83 96.479% * 99.5403% (0.80 5.56 132.91) = 99.993% kept HB THR 39 - QD1 LEU 23 12.12 +/- 2.51 2.579% * 0.1525% (0.34 0.02 0.02) = 0.004% HA ASN 15 - QD1 LEU 23 15.64 +/- 1.54 0.942% * 0.3072% (0.69 0.02 0.02) = 0.003% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 3377 (6.72, 0.59, 22.78 ppm): 2 chemical-shift based assignments, quality = 0.375, support = 4.2, residual support = 48.1: HZ3 TRP 51 - QD1 LEU 23 3.02 +/- 0.54 90.929% * 99.0398% (0.38 4.20 48.18) = 99.903% kept QE TYR 83 - QD1 LEU 23 11.01 +/- 4.07 9.071% * 0.9602% (0.76 0.02 0.02) = 0.097% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 3378 (7.19, 0.59, 22.78 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 5.05, residual support = 48.2: HH2 TRP 51 - QD1 LEU 23 2.49 +/- 0.73 73.076% * 73.4218% (0.95 5.26 48.18) = 88.232% kept HN TRP 51 - QD1 LEU 23 5.30 +/- 1.37 26.924% * 26.5782% (0.53 3.43 48.18) = 11.768% kept Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 3379 (2.93, 0.59, 22.78 ppm): 6 chemical-shift based assignments, quality = 0.578, support = 3.21, residual support = 3.42: HB2 HIS+ 98 - QD1 LEU 23 7.03 +/- 3.33 30.546% * 71.1254% (0.57 3.99 3.56) = 72.144% kept HA1 GLY 58 - QD1 LEU 23 5.79 +/- 2.64 32.063% * 24.6007% (0.63 1.25 3.24) = 26.192% kept HB3 ASN 57 - QD1 LEU 23 8.41 +/- 2.76 14.271% * 2.8872% (0.28 0.33 0.02) = 1.368% kept HE3 LYS+ 60 - QD1 LEU 23 10.76 +/- 2.64 6.149% * 0.6075% (0.97 0.02 0.02) = 0.124% kept HE3 LYS+ 81 - QD1 LEU 23 16.50 +/- 5.73 12.649% * 0.2147% (0.34 0.02 0.02) = 0.090% HB2 CYS 121 - QD1 LEU 23 14.51 +/- 3.79 4.323% * 0.5645% (0.90 0.02 0.02) = 0.081% Distance limit 5.50 A violated in 2 structures by 0.32 A, kept. Peak 3380 (7.35, 0.59, 22.78 ppm): 5 chemical-shift based assignments, quality = 0.528, support = 3.52, residual support = 47.1: HZ2 TRP 51 - QD1 LEU 23 2.76 +/- 0.80 73.142% * 88.5237% (0.53 3.59 48.18) = 97.683% kept HE22 GLN 102 - QD1 LEU 23 9.07 +/- 2.76 14.342% * 10.3455% (0.61 0.36 0.02) = 2.238% kept QE PHE 34 - QD1 LEU 23 8.64 +/- 1.15 4.971% * 0.4931% (0.53 0.02 0.02) = 0.037% HZ PHE 34 - QD1 LEU 23 9.34 +/- 1.63 4.757% * 0.4931% (0.53 0.02 0.02) = 0.035% QD PHE 34 - QD1 LEU 23 9.87 +/- 0.86 2.789% * 0.1446% (0.15 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3381 (7.51, 0.59, 22.78 ppm): 2 chemical-shift based assignments, quality = 0.764, support = 2.47, residual support = 48.1: HE3 TRP 51 - QD1 LEU 23 3.80 +/- 0.53 93.598% * 98.4482% (0.76 2.47 48.18) = 99.892% kept HN ASP- 82 - QD1 LEU 23 14.37 +/- 4.77 6.402% * 1.5518% (0.38 0.08 0.02) = 0.108% kept Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 3382 (9.31, 0.59, 22.78 ppm): 2 chemical-shift based assignments, quality = 0.688, support = 5.0, residual support = 78.4: HN LEU 23 - QD1 LEU 23 3.31 +/- 0.78 58.555% * 42.4169% (0.49 5.74 132.91) = 50.998% kept HN ILE 29 - QD1 LEU 23 4.02 +/- 0.95 41.445% * 57.5831% (0.90 4.23 21.63) = 49.002% kept Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 3383 (7.56, 0.73, 23.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3384 (7.33, 0.73, 23.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3385 (7.91, 0.73, 23.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3386 (8.24, 0.73, 23.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3387 (1.64, 0.73, 23.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3388 (1.59, 0.85, 23.55 ppm): 8 chemical-shift based assignments, quality = 0.113, support = 0.555, residual support = 0.927: T HG LEU 17 - QD2 LEU 90 9.75 +/- 3.80 20.236% * 76.5763% (0.10 10.00 0.56 1.06) = 82.510% kept HD3 LYS+ 32 - QD2 LEU 90 12.00 +/- 4.91 15.420% * 11.0534% (0.18 1.00 0.45 0.02) = 9.075% kept HB ILE 19 - QD2 LEU 90 10.17 +/- 2.62 13.223% * 10.9070% (0.11 1.00 0.73 0.63) = 7.679% kept HB3 LYS+ 32 - QD2 LEU 90 12.08 +/- 4.11 9.798% * 0.6691% (0.25 1.00 0.02 0.02) = 0.349% kept HD3 LYS+ 81 - QD2 LEU 90 13.63 +/- 5.93 15.406% * 0.1864% (0.07 1.00 0.02 0.02) = 0.153% kept HG2 LYS+ 110 - QD2 LEU 90 18.94 +/- 7.32 6.206% * 0.2757% (0.10 1.00 0.02 0.02) = 0.091% HG3 LYS+ 78 - QD2 LEU 90 12.93 +/- 4.76 14.732% * 0.1035% (0.04 1.00 0.02 0.02) = 0.081% HD3 LYS+ 60 - QD2 LEU 90 19.03 +/- 5.34 4.980% * 0.2287% (0.09 1.00 0.02 0.02) = 0.061% Distance limit 3.32 A violated in 12 structures by 3.55 A, kept. Not enough quality. Peak unassigned. Peak 3389 (0.85, 0.85, 23.55 ppm): 8 chemical-shift based assignments, quality = 0.133, support = 1.26, residual support = 13.1: O QD1 LEU 90 - QD2 LEU 90 2.02 +/- 0.06 74.109% * 58.6171% (0.13 10.0 1.00 1.30 13.87) = 94.290% kept T QD2 LEU 17 - QD2 LEU 90 7.80 +/- 3.33 13.018% * 10.5664% (0.04 1.0 10.00 0.80 1.06) = 2.986% kept T QG2 VAL 13 - QD2 LEU 90 9.97 +/- 4.43 4.484% * 17.9634% (0.25 1.0 10.00 0.21 0.02) = 1.748% kept T QG1 VAL 13 - QD2 LEU 90 10.34 +/- 4.86 3.829% * 11.1371% (0.14 1.0 10.00 0.23 0.02) = 0.926% kept T QG1 VAL 94 - QD2 LEU 90 8.07 +/- 2.29 3.150% * 0.5278% (0.08 1.0 10.00 0.02 0.02) = 0.036% T QD1 ILE 29 - QD2 LEU 90 13.12 +/- 3.49 0.575% * 0.9681% (0.14 1.0 10.00 0.02 0.02) = 0.012% HG2 LYS+ 117 - QD2 LEU 90 16.84 +/- 6.74 0.524% * 0.1369% (0.20 1.0 1.00 0.02 0.02) = 0.002% QG2 ILE 100 - QD2 LEU 90 15.43 +/- 3.57 0.310% * 0.0832% (0.12 1.0 1.00 0.02 0.02) = 0.001% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 3390 (3.81, 0.85, 23.55 ppm): 6 chemical-shift based assignments, quality = 0.187, support = 0.108, residual support = 0.31: HA2 GLY 92 - QD2 LEU 90 6.77 +/- 1.53 36.934% * 55.2282% (0.17 0.14 0.40) = 76.664% kept HD3 PRO 86 - QD2 LEU 90 9.08 +/- 2.85 24.967% * 10.9744% (0.23 0.02 0.02) = 10.298% kept HD3 PRO 112 - QD2 LEU 90 15.89 +/- 6.57 12.523% * 9.9300% (0.21 0.02 0.02) = 4.674% kept HB3 SER 41 - QD2 LEU 90 13.80 +/- 3.95 10.075% * 11.4731% (0.25 0.02 0.02) = 4.344% kept HD3 PRO 116 - QD2 LEU 90 16.38 +/- 6.43 9.073% * 10.3123% (0.22 0.02 0.02) = 3.517% kept HA LYS+ 117 - QD2 LEU 90 16.56 +/- 6.20 6.427% * 2.0820% (0.04 0.02 0.02) = 0.503% kept Distance limit 5.50 A violated in 5 structures by 0.64 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. Peak 3391 (0.58, 0.29, 23.82 ppm): 8 chemical-shift based assignments, quality = 0.944, support = 3.52, residual support = 86.4: O T QD1 LEU 23 - QD2 LEU 23 2.04 +/- 0.07 37.576% * 64.1874% (0.92 10.0 10.00 4.90 132.91) = 64.671% kept O QG2 VAL 122 - QG1 VAL 122 2.03 +/- 0.06 37.959% * 34.5476% (0.99 10.0 1.00 1.00 1.13) = 35.163% kept QD1 ILE 101 - QD2 LEU 23 5.36 +/- 2.37 11.922% * 0.4860% (0.19 1.0 1.00 0.75 0.61) = 0.155% kept T QD1 LEU 23 - QG1 VAL 122 12.01 +/- 3.14 0.339% * 0.6788% (0.97 1.0 10.00 0.02 0.02) = 0.006% QG2 ILE 48 - QD2 LEU 23 6.85 +/- 2.13 10.933% * 0.0103% (0.15 1.0 1.00 0.02 0.02) = 0.003% QG2 VAL 122 - QD2 LEU 23 12.72 +/- 2.92 0.231% * 0.0653% (0.94 1.0 1.00 0.02 0.02) = 0.000% QD1 ILE 101 - QG1 VAL 122 11.35 +/- 3.05 0.639% * 0.0137% (0.20 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 48 - QG1 VAL 122 11.61 +/- 3.07 0.400% * 0.0109% (0.16 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 3392 (2.17, 0.29, 23.82 ppm): 30 chemical-shift based assignments, quality = 0.854, support = 1.48, residual support = 16.9: HG2 PRO 112 - QG1 VAL 122 5.72 +/- 4.77 20.616% * 30.0697% (0.96 1.72 20.73) = 58.156% kept HB VAL 99 - QD2 LEU 23 6.54 +/- 2.29 11.084% * 18.3611% (0.68 1.49 24.16) = 19.093% kept HB2 ASP- 82 - QG1 VAL 122 9.98 +/- 3.86 8.020% * 15.6178% (0.92 0.94 0.65) = 11.750% kept HA1 GLY 58 - QD2 LEU 23 6.98 +/- 2.72 7.708% * 6.5837% (0.28 1.30 3.24) = 4.761% kept HG2 GLN 102 - QD2 LEU 23 10.52 +/- 2.62 1.646% * 12.4654% (0.88 0.78 0.02) = 1.925% kept HB3 GLU- 75 - QG1 VAL 122 6.33 +/- 2.14 8.891% * 1.5417% (0.42 0.20 2.08) = 1.286% kept HG2 GLU- 64 - QG1 VAL 122 12.06 +/- 4.65 4.490% * 2.0740% (0.96 0.12 0.02) = 0.874% kept HB3 GLU- 75 - QD2 LEU 23 11.94 +/- 3.82 1.978% * 3.1189% (0.39 0.44 0.18) = 0.579% kept HG3 GLU- 64 - QG1 VAL 122 12.21 +/- 4.41 2.362% * 2.0464% (0.94 0.12 0.02) = 0.453% kept HG3 GLU- 64 - QD2 LEU 23 11.80 +/- 2.39 2.195% * 1.4711% (0.89 0.09 0.02) = 0.303% kept HG2 GLU- 64 - QD2 LEU 23 12.12 +/- 2.59 1.696% * 1.4910% (0.90 0.09 0.02) = 0.237% kept HB VAL 47 - QD2 LEU 23 7.78 +/- 2.30 6.885% * 0.1517% (0.42 0.02 0.02) = 0.098% HG2 GLN 16 - QG1 VAL 122 14.98 +/- 6.35 2.996% * 0.2892% (0.80 0.02 0.02) = 0.081% HB2 ASP- 82 - QD2 LEU 23 14.55 +/- 4.99 0.580% * 1.2727% (0.86 0.08 0.02) = 0.069% HA1 GLY 58 - QG1 VAL 122 14.17 +/- 4.63 5.262% * 0.1079% (0.30 0.02 0.02) = 0.053% HG2 PRO 104 - QD2 LEU 23 12.46 +/- 3.77 1.838% * 0.3034% (0.84 0.02 0.02) = 0.052% HG2 PRO 112 - QD2 LEU 23 13.05 +/- 3.23 1.671% * 0.3278% (0.90 0.02 0.02) = 0.051% HB3 PRO 104 - QD2 LEU 23 13.07 +/- 4.31 1.467% * 0.2585% (0.71 0.02 0.02) = 0.036% HB3 PRO 35 - QG1 VAL 122 17.37 +/- 3.69 1.199% * 0.2174% (0.60 0.02 0.02) = 0.024% HB3 LYS+ 78 - QG1 VAL 122 10.23 +/- 2.93 1.875% * 0.1115% (0.31 0.02 0.02) = 0.020% HB VAL 99 - QG1 VAL 122 13.88 +/- 3.11 0.711% * 0.2622% (0.72 0.02 0.02) = 0.017% HG2 GLN 102 - QG1 VAL 122 15.38 +/- 4.61 0.399% * 0.3416% (0.94 0.02 0.02) = 0.013% HG2 MET 126 - QG1 VAL 122 10.83 +/- 1.87 1.404% * 0.0900% (0.25 0.02 0.02) = 0.012% HB3 PRO 104 - QG1 VAL 122 15.85 +/- 3.59 0.425% * 0.2760% (0.76 0.02 0.02) = 0.011% HB VAL 47 - QG1 VAL 122 14.08 +/- 3.70 0.703% * 0.1619% (0.45 0.02 0.02) = 0.011% HG2 PRO 104 - QG1 VAL 122 15.80 +/- 3.10 0.323% * 0.3239% (0.89 0.02 0.02) = 0.010% HG2 GLN 16 - QD2 LEU 23 15.26 +/- 2.17 0.382% * 0.2709% (0.75 0.02 0.02) = 0.010% HB3 LYS+ 78 - QD2 LEU 23 15.05 +/- 4.93 0.788% * 0.1044% (0.29 0.02 0.02) = 0.008% HB3 PRO 35 - QD2 LEU 23 15.98 +/- 1.91 0.282% * 0.2037% (0.56 0.02 0.02) = 0.005% HG2 MET 126 - QD2 LEU 23 23.04 +/- 4.35 0.125% * 0.0844% (0.23 0.02 0.02) = 0.001% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 3393 (2.76, 0.29, 23.82 ppm): 8 chemical-shift based assignments, quality = 0.532, support = 0.807, residual support = 2.51: T HE3 LYS+ 20 - QD2 LEU 23 4.91 +/- 0.87 37.683% * 68.8131% (0.49 10.00 0.75 2.51) = 81.308% kept HA1 GLY 58 - QD2 LEU 23 6.98 +/- 2.72 22.116% * 20.9101% (0.86 1.00 1.30 3.24) = 14.500% kept T HB3 ASP- 115 - QG1 VAL 122 8.59 +/- 4.10 17.278% * 7.1418% (0.17 10.00 0.22 0.02) = 3.869% kept T HE3 LYS+ 20 - QG1 VAL 122 14.42 +/- 3.66 2.186% * 1.9587% (0.52 10.00 0.02 0.02) = 0.134% kept HA1 GLY 58 - QG1 VAL 122 14.17 +/- 4.63 9.616% * 0.3428% (0.92 1.00 0.02 0.02) = 0.103% kept T HB3 ASP- 115 - QD2 LEU 23 16.08 +/- 3.99 2.916% * 0.6108% (0.16 10.00 0.02 0.02) = 0.056% HB2 ASN 119 - QG1 VAL 122 8.80 +/- 1.65 6.297% * 0.1149% (0.31 1.00 0.02 0.02) = 0.023% HB2 ASN 119 - QD2 LEU 23 15.45 +/- 3.79 1.908% * 0.1077% (0.29 1.00 0.02 0.02) = 0.006% Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 3394 (2.91, 0.29, 23.82 ppm): 12 chemical-shift based assignments, quality = 0.725, support = 1.37, residual support = 2.42: HB2 HIS+ 98 - QD2 LEU 23 7.33 +/- 2.77 13.714% * 47.7225% (0.86 1.82 3.56) = 41.670% kept HB2 CYS 121 - QG1 VAL 122 4.59 +/- 0.85 26.894% * 16.6891% (0.60 0.91 0.25) = 28.579% kept HA1 GLY 58 - QD2 LEU 23 6.98 +/- 2.72 16.847% * 24.8606% (0.63 1.30 3.24) = 26.668% kept HB3 ASN 57 - QD2 LEU 23 9.39 +/- 2.93 5.431% * 4.9628% (0.92 0.18 0.02) = 1.716% kept HE3 LYS+ 81 - QG1 VAL 122 13.91 +/- 3.73 1.914% * 2.7109% (1.00 0.09 0.02) = 0.330% kept HB3 ASN 57 - QG1 VAL 122 15.81 +/- 5.49 8.250% * 0.6013% (0.99 0.02 0.02) = 0.316% kept HE3 LYS+ 81 - QD2 LEU 23 16.43 +/- 5.78 8.585% * 0.5684% (0.93 0.02 0.02) = 0.311% kept HA1 GLY 58 - QG1 VAL 122 14.17 +/- 4.63 5.020% * 0.4076% (0.67 0.02 0.02) = 0.130% kept HE3 LYS+ 60 - QG1 VAL 122 13.80 +/- 5.54 6.879% * 0.2953% (0.48 0.02 0.02) = 0.129% kept HB2 HIS+ 98 - QG1 VAL 122 14.73 +/- 3.42 1.692% * 0.5601% (0.92 0.02 0.02) = 0.060% HE3 LYS+ 60 - QD2 LEU 23 11.75 +/- 2.74 3.372% * 0.2767% (0.45 0.02 0.02) = 0.059% HB2 CYS 121 - QD2 LEU 23 14.68 +/- 3.58 1.404% * 0.3447% (0.57 0.02 0.02) = 0.031% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 3395 (3.26, 0.29, 23.82 ppm): 4 chemical-shift based assignments, quality = 0.251, support = 0.02, residual support = 0.02: HD3 ARG+ 53 - QD2 LEU 23 9.31 +/- 3.49 39.982% * 22.8692% (0.23 0.02 0.02) = 37.177% kept HE3 LYS+ 63 - QG1 VAL 122 14.43 +/- 4.76 22.911% * 27.2195% (0.28 0.02 0.02) = 25.356% kept HD3 ARG+ 53 - QG1 VAL 122 16.69 +/- 5.76 22.706% * 24.4112% (0.25 0.02 0.02) = 22.536% kept HE3 LYS+ 63 - QD2 LEU 23 14.28 +/- 2.04 14.400% * 25.5001% (0.26 0.02 0.02) = 14.930% kept Distance limit 5.01 A violated in 14 structures by 2.46 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. Peak 3396 (3.72, 0.29, 23.82 ppm): 10 chemical-shift based assignments, quality = 0.501, support = 1.72, residual support = 45.9: HB2 TRP 51 - QD2 LEU 23 5.88 +/- 1.83 26.196% * 87.3655% (0.49 1.80 48.18) = 95.313% kept HB3 SER 69 - QG1 VAL 122 6.80 +/- 3.37 26.671% * 1.7105% (0.86 0.02 0.02) = 1.900% kept HA LYS+ 81 - QG1 VAL 122 11.90 +/- 3.17 4.924% * 5.3441% (0.60 0.09 0.02) = 1.096% kept HB3 SER 69 - QD2 LEU 23 14.79 +/- 4.63 11.430% * 1.6024% (0.81 0.02 0.02) = 0.763% kept HA LYS+ 81 - QD2 LEU 23 14.94 +/- 5.18 9.434% * 1.1205% (0.57 0.02 0.02) = 0.440% kept HA LEU 43 - QD2 LEU 23 8.97 +/- 1.96 7.008% * 0.6301% (0.32 0.02 0.02) = 0.184% kept HB2 TRP 51 - QG1 VAL 122 14.91 +/- 4.71 2.643% * 1.0375% (0.52 0.02 0.02) = 0.114% kept HA LEU 43 - QG1 VAL 122 13.38 +/- 3.28 3.841% * 0.6726% (0.34 0.02 0.02) = 0.108% kept HD3 PRO 104 - QD2 LEU 23 12.27 +/- 3.13 6.665% * 0.2500% (0.13 0.02 0.02) = 0.069% HD3 PRO 104 - QG1 VAL 122 15.57 +/- 3.38 1.188% * 0.2669% (0.13 0.02 0.02) = 0.013% Distance limit 5.50 A violated in 0 structures by 0.06 A, kept. Peak 3397 (3.85, 0.29, 23.82 ppm): 20 chemical-shift based assignments, quality = 0.485, support = 0.0825, residual support = 0.0661: HB3 SER 27 - QD2 LEU 23 5.18 +/- 1.29 20.514% * 12.5009% (0.35 0.12 0.14) = 37.552% kept HA2 GLY 114 - QG1 VAL 122 9.60 +/- 4.38 10.700% * 15.0901% (0.60 0.08 0.02) = 23.645% kept HA LYS+ 117 - QG1 VAL 122 11.25 +/- 2.27 2.521% * 22.2110% (0.92 0.08 0.02) = 8.200% kept HD3 PRO 116 - QG1 VAL 122 9.39 +/- 3.55 9.968% * 5.5390% (0.22 0.08 0.02) = 8.085% kept HB3 SER 77 - QG1 VAL 122 8.68 +/- 3.31 11.614% * 3.6107% (0.60 0.02 0.02) = 6.141% kept HA2 GLY 114 - QD2 LEU 23 16.39 +/- 3.93 4.260% * 3.3827% (0.57 0.02 0.02) = 2.110% kept HB3 SER 77 - QD2 LEU 23 14.65 +/- 4.98 3.876% * 3.3827% (0.57 0.02 0.02) = 1.920% kept HA GLU- 45 - QG1 VAL 122 13.93 +/- 4.11 6.139% * 2.0306% (0.34 0.02 0.02) = 1.825% kept HA GLU- 45 - QD2 LEU 23 9.51 +/- 1.95 6.228% * 1.9024% (0.32 0.02 0.02) = 1.735% kept HB3 SER 88 - QG1 VAL 122 15.47 +/- 5.01 2.691% * 4.0892% (0.68 0.02 0.02) = 1.611% kept HB2 SER 85 - QG1 VAL 122 12.74 +/- 3.70 2.772% * 3.8511% (0.64 0.02 0.02) = 1.563% kept HB3 SER 27 - QG1 VAL 122 16.04 +/- 5.37 3.566% * 2.2343% (0.37 0.02 0.02) = 1.167% kept HA2 GLY 92 - QG1 VAL 122 15.58 +/- 5.73 2.831% * 2.2343% (0.37 0.02 0.02) = 0.926% kept HB2 SER 85 - QD2 LEU 23 14.86 +/- 3.34 1.562% * 3.6078% (0.60 0.02 0.02) = 0.825% kept HD3 PRO 86 - QG1 VAL 122 13.36 +/- 4.08 4.296% * 1.0426% (0.17 0.02 0.02) = 0.656% kept HA LYS+ 117 - QD2 LEU 23 17.60 +/- 4.28 0.782% * 5.1483% (0.86 0.02 0.02) = 0.590% kept HB3 SER 88 - QD2 LEU 23 17.89 +/- 2.98 0.867% * 3.8309% (0.64 0.02 0.02) = 0.486% kept HA2 GLY 92 - QD2 LEU 23 16.15 +/- 2.64 1.253% * 2.0931% (0.35 0.02 0.02) = 0.384% kept HD3 PRO 116 - QD2 LEU 23 16.36 +/- 3.96 1.795% * 1.2416% (0.21 0.02 0.02) = 0.326% kept HD3 PRO 86 - QD2 LEU 23 15.75 +/- 3.63 1.765% * 0.9767% (0.16 0.02 0.02) = 0.252% kept Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. Peak 3398 (4.35, 0.29, 23.82 ppm): 8 chemical-shift based assignments, quality = 0.292, support = 1.21, residual support = 33.3: HA TRP 51 - QD2 LEU 23 6.93 +/- 1.83 20.685% * 76.1601% (0.21 1.69 48.18) = 69.073% kept HA2 GLY 26 - QD2 LEU 23 4.33 +/- 1.90 41.853% * 15.5005% (0.49 0.15 0.02) = 28.445% kept HB THR 61 - QG1 VAL 122 13.06 +/- 4.12 10.216% * 1.7779% (0.41 0.02 0.02) = 0.796% kept HB THR 61 - QD2 LEU 23 10.37 +/- 2.29 9.868% * 1.6656% (0.38 0.02 0.02) = 0.721% kept HA2 GLY 26 - QG1 VAL 122 16.19 +/- 5.64 5.122% * 2.2753% (0.52 0.02 0.02) = 0.511% kept HA LYS+ 60 - QD2 LEU 23 10.92 +/- 2.20 5.904% * 0.8018% (0.18 0.02 0.02) = 0.208% kept HA LYS+ 60 - QG1 VAL 122 14.21 +/- 5.28 4.643% * 0.8559% (0.20 0.02 0.02) = 0.174% kept HA TRP 51 - QG1 VAL 122 15.47 +/- 4.72 1.711% * 0.9628% (0.22 0.02 0.02) = 0.072% Distance limit 4.99 A violated in 0 structures by 0.02 A, kept. Peak 3399 (7.33, 0.29, 23.82 ppm): 12 chemical-shift based assignments, quality = 0.908, support = 3.29, residual support = 44.9: HZ2 TRP 51 - QD2 LEU 23 3.92 +/- 0.70 38.696% * 72.5151% (0.93 3.50 48.18) = 93.078% kept HN ARG+ 84 - QG1 VAL 122 9.88 +/- 4.06 13.284% * 9.4019% (0.60 0.70 0.90) = 4.143% kept QD PHE 34 - QG1 VAL 122 12.65 +/- 3.53 9.790% * 5.8848% (0.72 0.37 0.22) = 1.911% kept HZ PHE 34 - QG1 VAL 122 13.70 +/- 4.19 1.378% * 9.3741% (0.99 0.42 0.22) = 0.429% kept HZ2 TRP 51 - QG1 VAL 122 15.55 +/- 5.02 6.451% * 0.4437% (0.99 0.02 0.02) = 0.095% QE PHE 34 - QD2 LEU 23 8.52 +/- 1.41 6.047% * 0.4145% (0.93 0.02 0.02) = 0.083% HZ PHE 34 - QD2 LEU 23 9.16 +/- 1.78 5.816% * 0.4145% (0.93 0.02 0.02) = 0.080% HN VAL 47 - QD2 LEU 23 7.92 +/- 1.90 7.234% * 0.2681% (0.60 0.02 0.02) = 0.064% QD PHE 34 - QD2 LEU 23 9.77 +/- 1.26 3.359% * 0.3010% (0.67 0.02 0.02) = 0.034% QE PHE 34 - QG1 VAL 122 12.18 +/- 3.63 2.222% * 0.4437% (0.99 0.02 0.22) = 0.033% HN VAL 47 - QG1 VAL 122 13.82 +/- 3.61 2.785% * 0.2870% (0.64 0.02 0.02) = 0.027% HN ARG+ 84 - QD2 LEU 23 14.01 +/- 3.42 2.937% * 0.2514% (0.56 0.02 0.02) = 0.024% Distance limit 5.02 A violated in 0 structures by 0.07 A, kept. Peak 3400 (7.20, 0.29, 23.82 ppm): 4 chemical-shift based assignments, quality = 0.873, support = 4.29, residual support = 48.2: HH2 TRP 51 - QD2 LEU 23 3.44 +/- 0.62 67.617% * 67.1655% (0.92 4.47 48.18) = 84.932% kept HN TRP 51 - QD2 LEU 23 6.12 +/- 1.61 24.879% * 32.3027% (0.60 3.29 48.18) = 15.029% kept HH2 TRP 51 - QG1 VAL 122 15.38 +/- 4.63 4.354% * 0.3218% (0.99 0.02 0.02) = 0.026% HN TRP 51 - QG1 VAL 122 14.71 +/- 4.22 3.150% * 0.2100% (0.64 0.02 0.02) = 0.012% Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 3401 (6.74, 0.29, 23.82 ppm): 4 chemical-shift based assignments, quality = 0.887, support = 3.09, residual support = 41.5: HZ3 TRP 51 - QD2 LEU 23 3.75 +/- 0.98 46.843% * 81.0270% (0.88 3.48 48.18) = 85.990% kept QE TYR 83 - QG1 VAL 122 5.59 +/- 2.47 33.837% * 18.0084% (0.94 0.72 0.41) = 13.805% kept QE TYR 83 - QD2 LEU 23 11.00 +/- 4.08 17.996% * 0.4659% (0.88 0.02 0.02) = 0.190% kept HZ3 TRP 51 - QG1 VAL 122 15.00 +/- 4.47 1.324% * 0.4987% (0.94 0.02 0.02) = 0.015% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 3402 (3.70, 3.71, 65.41 ppm): 1 diagonal assignment: HB3 SER 69 - HB3 SER 69 (0.65) kept Peak 3404 (2.22, 3.71, 65.41 ppm): 18 chemical-shift based assignments, quality = 0.87, support = 0.434, residual support = 0.478: HG2 PRO 112 - HB3 SER 69 11.25 +/- 4.87 14.599% * 43.0443% (0.95 0.53 0.74) = 63.502% kept HG3 MET 97 - HB3 SER 69 17.66 +/- 5.27 7.255% * 21.8496% (0.79 0.32 0.02) = 16.018% kept HG3 MET 126 - HB3 SER 69 15.66 +/- 5.27 6.942% * 18.6111% (0.69 0.32 0.02) = 13.056% kept HG3 GLN 102 - HB3 SER 69 19.50 +/- 5.77 6.079% * 1.6101% (0.94 0.02 0.02) = 0.989% kept HG3 GLU- 18 - HB3 SER 69 17.63 +/- 4.74 5.511% * 1.5573% (0.91 0.02 0.02) = 0.867% kept HG3 GLU- 56 - HB3 SER 69 21.14 +/- 8.23 6.186% * 1.0439% (0.61 0.02 0.02) = 0.653% kept HG3 GLU- 109 - HB3 SER 69 17.98 +/- 6.10 3.932% * 1.5994% (0.94 0.02 0.02) = 0.636% kept HG2 GLU- 64 - HB3 SER 69 16.32 +/- 2.39 4.481% * 1.3809% (0.81 0.02 0.02) = 0.625% kept HG3 GLN 16 - HB3 SER 69 17.61 +/- 6.73 7.476% * 0.7235% (0.42 0.02 0.02) = 0.547% kept HG2 GLU- 56 - HB3 SER 69 21.32 +/- 8.26 5.745% * 0.8490% (0.50 0.02 0.02) = 0.493% kept HA1 GLY 58 - HB3 SER 69 17.77 +/- 6.01 7.240% * 0.6275% (0.37 0.02 0.02) = 0.459% kept HB2 GLU- 50 - HB3 SER 69 18.57 +/- 3.69 2.915% * 1.4896% (0.87 0.02 0.02) = 0.439% kept HB3 PRO 52 - HB3 SER 69 21.64 +/- 7.04 2.601% * 1.5817% (0.93 0.02 0.02) = 0.416% kept HG3 GLU- 64 - HB3 SER 69 16.54 +/- 2.23 3.463% * 0.8641% (0.51 0.02 0.02) = 0.302% kept HB3 PRO 35 - HB3 SER 69 19.59 +/- 4.69 2.190% * 1.3419% (0.79 0.02 0.02) = 0.297% kept HG3 GLU- 10 - HB3 SER 69 21.26 +/- 6.46 2.993% * 0.9136% (0.54 0.02 0.02) = 0.276% kept HB3 ASN 15 - HB3 SER 69 19.23 +/- 5.82 3.904% * 0.6634% (0.39 0.02 0.02) = 0.262% kept HG2 MET 126 - HB3 SER 69 16.18 +/- 5.29 6.488% * 0.2490% (0.15 0.02 0.02) = 0.163% kept Distance limit 5.17 A violated in 11 structures by 1.98 A, kept. Not enough total support, support cutoff is 0.48 Peak unassigned. Peak 3405 (1.67, 3.71, 65.41 ppm): 9 chemical-shift based assignments, quality = 0.879, support = 0.547, residual support = 0.486: T HB3 LYS+ 81 - HB3 SER 69 14.18 +/- 4.52 12.599% * 85.2464% (0.87 10.00 0.58 0.59) = 78.951% kept HB3 LYS+ 66 - HB3 SER 69 9.41 +/- 1.98 24.865% * 6.5697% (0.91 1.00 0.43 0.02) = 12.008% kept HG3 ARG+ 84 - HB3 SER 69 11.83 +/- 3.22 16.399% * 6.7620% (0.89 1.00 0.45 0.25) = 8.152% kept HB3 MET 126 - HB3 SER 69 15.35 +/- 5.11 13.023% * 0.3151% (0.94 1.00 0.02 0.02) = 0.302% kept HB3 MET 97 - HB3 SER 69 16.57 +/- 5.13 10.965% * 0.3179% (0.95 1.00 0.02 0.02) = 0.256% kept HB ILE 100 - HB3 SER 69 18.61 +/- 5.03 6.708% * 0.3116% (0.93 1.00 0.02 0.02) = 0.154% kept HB3 ARG+ 22 - HB3 SER 69 18.74 +/- 5.46 6.557% * 0.1547% (0.46 1.00 0.02 0.02) = 0.075% HG13 ILE 19 - HB3 SER 69 17.57 +/- 3.67 5.061% * 0.1425% (0.42 1.00 0.02 0.02) = 0.053% HD3 LYS+ 55 - HB3 SER 69 21.47 +/- 6.00 3.823% * 0.1800% (0.54 1.00 0.02 0.02) = 0.051% Distance limit 5.50 A violated in 12 structures by 2.12 A, kept. Peak 3406 (0.86, 3.71, 65.41 ppm): 7 chemical-shift based assignments, quality = 0.698, support = 0.436, residual support = 0.02: QG2 VAL 13 - HB3 SER 69 16.71 +/- 5.60 9.949% * 87.3066% (0.72 0.52 0.02) = 82.823% kept QD1 LEU 90 - HB3 SER 69 13.79 +/- 5.96 19.041% * 3.6541% (0.79 0.02 0.02) = 6.634% kept QG2 ILE 100 - HB3 SER 69 15.86 +/- 4.70 10.324% * 3.5031% (0.76 0.02 0.02) = 3.448% kept QG2 VAL 125 - HB3 SER 69 10.47 +/- 4.07 25.029% * 0.9740% (0.21 0.02 0.02) = 2.324% kept QD1 ILE 29 - HB3 SER 69 14.09 +/- 4.63 17.889% * 1.2164% (0.26 0.02 0.02) = 2.075% kept HG2 LYS+ 117 - HB3 SER 69 15.78 +/- 3.55 7.279% * 2.1294% (0.46 0.02 0.02) = 1.478% kept QG1 VAL 13 - HB3 SER 69 16.96 +/- 5.99 10.489% * 1.2164% (0.26 0.02 0.02) = 1.217% kept Distance limit 5.50 A violated in 9 structures by 1.67 A, kept. Not enough total support, support cutoff is 0.48 Peak unassigned. Peak 3407 (0.46, 3.71, 65.41 ppm): 2 chemical-shift based assignments, quality = 0.927, support = 4.08, residual support = 52.8: T QD2 LEU 74 - HB3 SER 69 3.09 +/- 0.93 94.968% * 99.6186% (0.93 10.00 4.08 52.80) = 99.980% kept T QD2 LEU 43 - HB3 SER 69 13.24 +/- 3.31 5.032% * 0.3814% (0.35 10.00 0.02 0.02) = 0.020% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 3408 (-0.04, 3.71, 65.41 ppm): 1 chemical-shift based assignment, quality = 0.82, support = 4.07, residual support = 52.8: T QD1 LEU 74 - HB3 SER 69 2.58 +/- 0.82 100.000% *100.0000% (0.82 10.00 4.07 52.80) = 100.000% kept Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 3409 (2.22, 3.54, 65.47 ppm): 18 chemical-shift based assignments, quality = 0.741, support = 0.579, residual support = 0.642: HG2 PRO 112 - HB2 SER 69 11.27 +/- 4.89 14.061% * 69.9757% (0.78 0.66 0.74) = 86.286% kept HG2 MET 126 - HB2 SER 69 15.68 +/- 5.47 7.476% * 5.2259% (0.12 0.32 0.02) = 3.426% kept HG3 MET 97 - HB2 SER 69 18.10 +/- 5.56 7.492% * 1.7812% (0.65 0.02 0.02) = 1.170% kept HG3 GLN 102 - HB2 SER 69 19.75 +/- 6.22 6.109% * 2.1277% (0.78 0.02 0.02) = 1.140% kept HG3 MET 126 - HB2 SER 69 15.17 +/- 5.34 7.859% * 1.5485% (0.57 0.02 0.02) = 1.067% kept HG3 GLU- 18 - HB2 SER 69 18.01 +/- 4.84 5.497% * 2.0580% (0.76 0.02 0.02) = 0.992% kept HG3 GLU- 56 - HB2 SER 69 21.14 +/- 8.71 6.798% * 1.3795% (0.51 0.02 0.02) = 0.822% kept HG3 GLU- 109 - HB2 SER 69 18.14 +/- 6.27 3.892% * 2.1136% (0.78 0.02 0.02) = 0.721% kept HG2 GLU- 64 - HB2 SER 69 16.52 +/- 2.15 3.848% * 1.8249% (0.67 0.02 0.02) = 0.616% kept HG3 GLN 16 - HB2 SER 69 17.91 +/- 6.70 7.273% * 0.9560% (0.35 0.02 0.02) = 0.610% kept HG2 GLU- 56 - HB2 SER 69 21.34 +/- 8.72 5.878% * 1.1219% (0.41 0.02 0.02) = 0.578% kept HA1 GLY 58 - HB2 SER 69 18.08 +/- 6.19 6.736% * 0.8293% (0.30 0.02 0.02) = 0.490% kept HB2 GLU- 50 - HB2 SER 69 18.83 +/- 3.91 2.516% * 1.9685% (0.72 0.02 0.02) = 0.434% kept HB3 PRO 52 - HB2 SER 69 21.73 +/- 7.21 2.266% * 2.0902% (0.77 0.02 0.02) = 0.415% kept HB3 ASN 15 - HB2 SER 69 19.48 +/- 5.90 4.953% * 0.8767% (0.32 0.02 0.02) = 0.381% kept HG3 GLU- 64 - HB2 SER 69 16.75 +/- 1.96 3.129% * 1.1419% (0.42 0.02 0.02) = 0.313% kept HB3 PRO 35 - HB2 SER 69 20.12 +/- 4.58 1.836% * 1.7732% (0.65 0.02 0.02) = 0.285% kept HG3 GLU- 10 - HB2 SER 69 21.63 +/- 6.49 2.381% * 1.2073% (0.44 0.02 0.02) = 0.252% kept Distance limit 5.09 A violated in 11 structures by 1.84 A, kept. Peak 3410 (1.67, 3.54, 65.47 ppm): 9 chemical-shift based assignments, quality = 0.729, support = 0.387, residual support = 0.236: HB3 LYS+ 81 - HB2 SER 69 14.21 +/- 4.44 14.469% * 28.7191% (0.78 0.52 0.59) = 28.528% kept HG3 ARG+ 84 - HB2 SER 69 12.04 +/- 3.02 16.294% * 21.0124% (0.78 0.38 0.25) = 23.505% kept HB3 LYS+ 66 - HB2 SER 69 9.59 +/- 1.48 23.109% * 10.4605% (0.60 0.25 0.02) = 16.596% kept HB3 MET 126 - HB2 SER 69 14.86 +/- 5.26 14.016% * 16.6890% (0.74 0.32 0.02) = 16.059% kept HB3 MET 97 - HB2 SER 69 17.02 +/- 5.33 10.253% * 20.2182% (0.70 0.41 0.02) = 14.232% kept HB ILE 100 - HB2 SER 69 18.85 +/- 5.73 6.747% * 0.8894% (0.63 0.02 0.02) = 0.412% kept HD3 LYS+ 55 - HB2 SER 69 21.59 +/- 6.32 4.790% * 0.9278% (0.65 0.02 0.02) = 0.305% kept HG13 ILE 19 - HB2 SER 69 18.02 +/- 3.86 4.629% * 0.8066% (0.57 0.02 0.02) = 0.256% kept HB3 ARG+ 22 - HB2 SER 69 19.09 +/- 5.72 5.691% * 0.2770% (0.20 0.02 0.02) = 0.108% kept Distance limit 5.25 A violated in 13 structures by 2.44 A, kept. Not enough total support, support cutoff is 0.48 Peak unassigned. Peak 3411 (0.45, 3.54, 65.47 ppm): 2 chemical-shift based assignments, quality = 0.627, support = 4.08, residual support = 52.8: QD2 LEU 74 - HB2 SER 69 3.00 +/- 0.53 95.491% * 99.8928% (0.63 4.08 52.80) = 99.995% kept QD2 LEU 43 - HB2 SER 69 13.55 +/- 3.41 4.509% * 0.1072% (0.14 0.02 0.02) = 0.005% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 3412 (-0.03, 3.54, 65.47 ppm): 1 chemical-shift based assignment, quality = 0.781, support = 4.04, residual support = 52.8: T QD1 LEU 74 - HB2 SER 69 2.75 +/- 0.76 100.000% *100.0000% (0.78 10.00 4.04 52.80) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3413 (0.91, 3.43, 65.93 ppm): 14 chemical-shift based assignments, quality = 0.292, support = 4.7, residual support = 31.4: QG1 VAL 47 - HA ILE 48 4.02 +/- 0.65 49.974% * 96.5250% (0.29 4.72 31.47) = 99.712% kept QD1 LEU 67 - HA ILE 48 12.20 +/- 2.96 8.437% * 0.4395% (0.31 0.02 0.02) = 0.077% QG2 VAL 80 - HA ILE 48 13.50 +/- 4.98 6.995% * 0.3745% (0.27 0.02 0.02) = 0.054% QG1 VAL 80 - HA ILE 48 13.82 +/- 5.02 11.962% * 0.2015% (0.14 0.02 0.02) = 0.050% QG2 VAL 40 - HA ILE 48 10.93 +/- 2.13 3.643% * 0.3745% (0.27 0.02 0.02) = 0.028% QD1 LEU 17 - HA ILE 48 12.81 +/- 3.44 6.363% * 0.1363% (0.10 0.02 0.02) = 0.018% HG3 LYS+ 117 - HA ILE 48 19.21 +/- 5.85 1.623% * 0.4636% (0.33 0.02 0.02) = 0.016% QG2 VAL 105 - HA ILE 48 13.81 +/- 3.32 3.367% * 0.1513% (0.11 0.02 0.02) = 0.011% HG12 ILE 68 - HA ILE 48 16.32 +/- 3.23 1.708% * 0.2774% (0.20 0.02 0.02) = 0.010% HG3 LYS+ 110 - HA ILE 48 17.95 +/- 5.36 1.406% * 0.3170% (0.23 0.02 0.02) = 0.009% QG2 VAL 87 - HA ILE 48 18.01 +/- 3.06 0.913% * 0.3745% (0.27 0.02 0.02) = 0.007% QG1 VAL 105 - HA ILE 48 14.65 +/- 3.46 1.985% * 0.1222% (0.09 0.02 0.02) = 0.005% HB2 ARG+ 84 - HA ILE 48 18.03 +/- 4.30 0.937% * 0.1672% (0.12 0.02 0.02) = 0.003% QG2 VAL 125 - HA ILE 48 19.33 +/- 4.18 0.686% * 0.0756% (0.05 0.02 0.02) = 0.001% Distance limit 4.73 A violated in 0 structures by 0.07 A, kept. Peak 3414 (0.39, 3.43, 65.93 ppm): 2 chemical-shift based assignments, quality = 0.344, support = 6.12, residual support = 179.6: O HG12 ILE 48 - HA ILE 48 3.43 +/- 0.58 52.941% * 50.0000% (0.34 10.0 1.00 5.81 179.57) = 52.941% kept T QD1 ILE 48 - HA ILE 48 3.58 +/- 0.61 47.059% * 50.0000% (0.34 1.0 10.00 6.47 179.57) = 47.059% kept Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 3415 (1.73, 3.43, 65.83 ppm): 5 chemical-shift based assignments, quality = 0.416, support = 6.43, residual support = 179.6: O T HB ILE 48 - HA ILE 48 2.74 +/- 0.25 93.005% * 99.7059% (0.42 10.0 10.00 6.43 179.57) = 99.995% kept HB3 LEU 23 - HA ILE 48 10.49 +/- 2.47 3.357% * 0.0764% (0.32 1.0 1.00 0.02 0.02) = 0.003% HB2 GLN 16 - HA ILE 48 18.64 +/- 4.47 0.829% * 0.1109% (0.46 1.0 1.00 0.02 0.02) = 0.001% HB2 LEU 17 - HA ILE 48 16.33 +/- 4.52 1.890% * 0.0362% (0.15 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 117 - HA ILE 48 19.10 +/- 5.75 0.919% * 0.0707% (0.29 1.0 1.00 0.02 0.02) = 0.001% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 3416 (7.34, 1.13, 24.84 ppm): 6 chemical-shift based assignments, quality = 0.883, support = 3.72, residual support = 36.8: QE PHE 34 - HG3 LYS+ 32 3.62 +/- 0.97 43.217% * 32.8439% (0.94 3.29 36.83) = 45.445% kept HZ PHE 34 - HG3 LYS+ 32 4.61 +/- 1.51 26.544% * 42.6174% (0.94 4.27 36.83) = 36.219% kept QD PHE 34 - HG3 LYS+ 32 4.81 +/- 0.82 23.710% * 24.1189% (0.62 3.70 36.83) = 18.310% kept HN VAL 47 - HG3 LYS+ 32 9.83 +/- 2.16 3.806% * 0.1141% (0.54 0.02 0.02) = 0.014% HZ2 TRP 51 - HG3 LYS+ 32 14.56 +/- 1.81 1.163% * 0.1997% (0.94 0.02 0.02) = 0.007% HN ARG+ 84 - HG3 LYS+ 32 14.64 +/- 4.39 1.561% * 0.1060% (0.50 0.02 0.02) = 0.005% Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 3417 (8.23, 1.13, 24.84 ppm): 12 chemical-shift based assignments, quality = 0.734, support = 0.02, residual support = 0.02: HN LYS+ 81 - HG3 LYS+ 32 15.29 +/- 5.61 12.401% * 13.0153% (0.92 0.02 0.02) = 20.105% kept HN LEU 67 - HG3 LYS+ 32 14.98 +/- 4.66 9.601% * 13.0153% (0.92 0.02 0.02) = 15.566% kept HN SER 49 - HG3 LYS+ 32 12.43 +/- 2.30 9.421% * 13.2193% (0.93 0.02 0.02) = 15.513% kept HN VAL 94 - HG3 LYS+ 32 10.76 +/- 2.74 13.435% * 7.0955% (0.50 0.02 0.02) = 11.875% kept HN GLU- 12 - HG3 LYS+ 32 13.90 +/- 4.05 6.142% * 12.0950% (0.85 0.02 0.02) = 9.254% kept HN GLU- 45 - HG3 LYS+ 32 11.13 +/- 2.88 14.555% * 3.7497% (0.26 0.02 0.02) = 6.799% kept HN GLY 58 - HG3 LYS+ 32 15.95 +/- 3.27 3.632% * 13.4564% (0.95 0.02 0.02) = 6.088% kept HN ALA 11 - HG3 LYS+ 32 14.00 +/- 4.65 8.494% * 4.6003% (0.32 0.02 0.02) = 4.868% kept HN ASP- 115 - HG3 LYS+ 32 17.41 +/- 5.73 6.120% * 5.0616% (0.36 0.02 0.02) = 3.859% kept HN GLN 16 - HG3 LYS+ 32 10.37 +/- 2.44 12.658% * 2.0809% (0.15 0.02 0.02) = 3.281% kept HN VAL 105 - HG3 LYS+ 32 21.94 +/- 4.18 1.969% * 6.5645% (0.46 0.02 0.02) = 1.610% kept HN THR 106 - HG3 LYS+ 32 22.63 +/- 4.56 1.571% * 6.0464% (0.43 0.02 0.02) = 1.183% kept Distance limit 4.96 A violated in 13 structures by 1.90 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. Peak 3418 (7.97, 1.48, 24.80 ppm): 4 chemical-shift based assignments, quality = 0.15, support = 4.98, residual support = 42.0: HN LYS+ 72 - HG3 LYS+ 72 3.39 +/- 0.73 92.929% * 99.1100% (0.15 4.99 42.05) = 99.977% kept HN LYS+ 72 - HG3 LYS+ 60 18.21 +/- 6.73 3.606% * 0.3082% (0.12 0.02 0.02) = 0.012% HN LEU 43 - HG3 LYS+ 60 14.19 +/- 2.55 2.257% * 0.2540% (0.10 0.02 0.02) = 0.006% HN LEU 43 - HG3 LYS+ 72 18.05 +/- 4.15 1.208% * 0.3277% (0.12 0.02 0.02) = 0.004% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 3419 (8.14, 0.90, 24.44 ppm): 4 chemical-shift based assignments, quality = 0.0792, support = 5.23, residual support = 27.4: HN SER 41 - QG2 VAL 40 3.39 +/- 0.92 74.693% * 84.6208% (0.07 5.36 28.08) = 97.455% kept HN SER 77 - QG2 VAL 40 12.55 +/- 4.74 11.217% * 13.9950% (0.25 0.27 0.02) = 2.420% kept HN SER 88 - QG2 VAL 40 12.84 +/- 4.20 12.714% * 0.5445% (0.13 0.02 0.02) = 0.107% kept HN GLY 26 - QG2 VAL 40 15.91 +/- 2.70 1.376% * 0.8398% (0.20 0.02 0.02) = 0.018% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 3420 (7.60, 0.90, 24.44 ppm): 4 chemical-shift based assignments, quality = 0.25, support = 0.02, residual support = 0.02: HN LYS+ 78 - QG2 VAL 40 12.25 +/- 5.20 35.606% * 18.8452% (0.18 0.02 0.02) = 28.061% kept HN ASP- 25 - QG2 VAL 40 15.57 +/- 2.79 18.733% * 35.7396% (0.35 0.02 0.02) = 27.999% kept HD21 ASN 15 - QG2 VAL 40 14.69 +/- 3.57 25.784% * 25.0457% (0.25 0.02 0.02) = 27.007% kept HD21 ASN 57 - QG2 VAL 40 15.25 +/- 2.94 19.877% * 20.3695% (0.20 0.02 0.02) = 16.932% kept Distance limit 5.34 A violated in 15 structures by 3.98 A, eliminated. Peak unassigned. Peak 3421 (7.07, 0.90, 24.44 ppm): 2 chemical-shift based assignments, quality = 0.258, support = 0.724, residual support = 1.13: T QD TYR 83 - QG2 VAL 40 9.58 +/- 3.81 39.099% * 99.3077% (0.26 10.00 0.73 1.14) = 98.926% kept T QE PHE 21 - QG2 VAL 40 6.42 +/- 1.34 60.901% * 0.6923% (0.07 10.00 0.02 0.02) = 1.074% kept Distance limit 4.90 A violated in 8 structures by 1.09 A, kept. Peak 3422 (3.17, 0.82, 25.69 ppm): 5 chemical-shift based assignments, quality = 0.967, support = 1.5, residual support = 2.35: HD3 ARG+ 84 - QD2 LEU 17 9.43 +/- 6.16 33.180% * 67.9154% (0.98 1.85 2.69) = 63.318% kept HB3 PHE 34 - QD2 LEU 17 6.42 +/- 2.64 41.199% * 31.5933% (0.95 0.89 1.75) = 36.574% kept HB3 HIS+ 98 - QD2 LEU 17 10.42 +/- 3.20 13.772% * 0.1310% (0.18 0.02 0.02) = 0.051% HA1 GLY 58 - QD2 LEU 17 14.73 +/- 3.78 7.713% * 0.1524% (0.20 0.02 0.02) = 0.033% HD2 ARG+ 53 - QD2 LEU 17 16.25 +/- 3.22 4.137% * 0.2079% (0.28 0.02 0.02) = 0.024% Distance limit 5.18 A violated in 2 structures by 0.34 A, kept. Peak 3423 (3.98, 0.82, 25.69 ppm): 3 chemical-shift based assignments, quality = 0.543, support = 0.915, residual support = 1.21: HB THR 95 - QD2 LEU 17 6.39 +/- 2.43 39.417% * 66.1121% (0.38 1.21 1.51) = 69.977% kept HA1 GLY 92 - QD2 LEU 17 7.40 +/- 2.95 33.100% * 33.2376% (0.95 0.24 0.52) = 29.543% kept HA THR 38 - QD2 LEU 17 8.52 +/- 3.23 27.483% * 0.6503% (0.22 0.02 0.02) = 0.480% kept Distance limit 5.19 A violated in 2 structures by 0.42 A, kept. Peak 3424 (4.29, 0.82, 25.69 ppm): 14 chemical-shift based assignments, quality = 0.632, support = 1.62, residual support = 4.86: HA LEU 90 - QD2 LEU 17 7.86 +/- 3.81 18.008% * 24.2661% (0.69 1.84 1.06) = 31.739% kept HA VAL 94 - QD2 LEU 17 5.49 +/- 1.99 16.087% * 17.8384% (0.41 2.26 18.67) = 20.843% kept HA ASP- 36 - QD2 LEU 17 8.04 +/- 3.46 14.250% * 19.9284% (0.99 1.05 0.83) = 20.625% kept HA ALA 93 - QD2 LEU 17 6.02 +/- 2.33 13.720% * 12.1040% (0.41 1.53 0.50) = 12.061% kept HA ILE 29 - QD2 LEU 17 10.36 +/- 3.08 8.807% * 12.9129% (0.61 1.11 2.90) = 8.260% kept HA ARG+ 84 - QD2 LEU 17 9.69 +/- 4.97 9.041% * 8.4943% (0.38 1.18 2.69) = 5.578% kept HA SER 85 - QD2 LEU 17 10.13 +/- 4.37 2.917% * 2.7501% (0.38 0.38 0.69) = 0.583% kept HA VAL 122 - QD2 LEU 17 13.50 +/- 5.53 7.857% * 0.2328% (0.61 0.02 0.02) = 0.133% kept HB3 CYS 121 - QD2 LEU 17 12.39 +/- 5.29 2.804% * 0.3330% (0.87 0.02 0.02) = 0.068% HA CYS 121 - QD2 LEU 17 12.06 +/- 5.27 2.266% * 0.3704% (0.97 0.02 0.02) = 0.061% HD3 PRO 59 - QD2 LEU 17 15.16 +/- 4.19 2.087% * 0.1441% (0.38 0.02 0.02) = 0.022% HA PRO 52 - QD2 LEU 17 16.53 +/- 4.09 1.028% * 0.1441% (0.38 0.02 0.02) = 0.011% HA THR 106 - QD2 LEU 17 19.64 +/- 4.79 0.351% * 0.3631% (0.95 0.02 0.02) = 0.009% HA VAL 65 - QD2 LEU 17 14.01 +/- 3.33 0.777% * 0.1185% (0.31 0.02 0.02) = 0.007% Distance limit 4.86 A violated in 0 structures by 0.01 A, kept. Peak 3425 (4.54, 0.82, 25.69 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 5.14, residual support = 122.4: HA LEU 17 - QD2 LEU 17 3.04 +/- 0.82 90.802% * 99.0127% (0.73 5.14 122.45) = 99.971% kept HB THR 46 - QD2 LEU 17 10.84 +/- 3.91 7.164% * 0.2581% (0.49 0.02 0.02) = 0.021% HA ALA 103 - QD2 LEU 17 19.19 +/- 3.75 1.080% * 0.5302% (1.00 0.02 0.02) = 0.006% HA LYS+ 55 - QD2 LEU 17 17.34 +/- 4.36 0.954% * 0.1990% (0.38 0.02 0.02) = 0.002% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 3426 (1.59, 0.82, 25.69 ppm): 8 chemical-shift based assignments, quality = 0.314, support = 4.13, residual support = 119.8: O T HG LEU 17 - QD2 LEU 17 2.11 +/- 0.02 61.594% * 86.9970% (0.31 10.0 10.00 4.21 122.45) = 97.792% kept HB ILE 19 - QD2 LEU 17 5.78 +/- 1.74 14.543% * 4.8176% (0.34 1.0 1.00 1.00 1.94) = 1.279% kept HD3 LYS+ 32 - QD2 LEU 17 7.87 +/- 2.72 4.597% * 6.2114% (0.84 1.0 1.00 0.53 0.11) = 0.521% kept HB3 LYS+ 32 - QD2 LEU 17 7.74 +/- 2.44 13.442% * 1.6369% (0.97 1.0 1.00 0.12 0.11) = 0.402% kept HD3 LYS+ 81 - QD2 LEU 17 13.10 +/- 6.04 3.565% * 0.0558% (0.20 1.0 1.00 0.02 0.02) = 0.004% HD3 LYS+ 60 - QD2 LEU 17 16.15 +/- 4.50 0.981% * 0.0703% (0.25 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 78 - QD2 LEU 17 12.03 +/- 4.02 1.054% * 0.0628% (0.22 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 110 - QD2 LEU 17 17.92 +/- 4.74 0.224% * 0.1483% (0.53 1.0 1.00 0.02 0.02) = 0.001% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 3427 (1.68, 0.82, 25.69 ppm): 8 chemical-shift based assignments, quality = 0.783, support = 0.687, residual support = 2.41: HG3 ARG+ 84 - QD2 LEU 17 9.54 +/- 5.92 29.135% * 63.8135% (0.69 0.90 2.69) = 66.823% kept HG13 ILE 19 - QD2 LEU 17 6.25 +/- 2.09 30.250% * 28.9504% (1.00 0.28 1.94) = 31.476% kept HB3 LYS+ 81 - QD2 LEU 17 11.87 +/- 5.30 12.583% * 1.5070% (0.73 0.02 0.02) = 0.682% kept HB3 MET 97 - QD2 LEU 17 7.29 +/- 2.16 18.643% * 1.0102% (0.49 0.02 0.02) = 0.677% kept HB3 LYS+ 66 - QD2 LEU 17 12.34 +/- 3.93 4.989% * 0.7079% (0.34 0.02 0.02) = 0.127% kept HD3 LYS+ 55 - QD2 LEU 17 16.95 +/- 4.21 1.642% * 2.0570% (0.99 0.02 0.02) = 0.121% kept HB3 MET 126 - QD2 LEU 17 21.62 +/- 5.70 1.129% * 1.1750% (0.57 0.02 0.02) = 0.048% HB ILE 100 - QD2 LEU 17 14.70 +/- 3.14 1.628% * 0.7789% (0.38 0.02 0.02) = 0.046% Distance limit 4.01 A violated in 0 structures by 0.23 A, kept. Peak 3428 (1.37, 0.82, 25.69 ppm): 9 chemical-shift based assignments, quality = 0.8, support = 5.55, residual support = 122.4: O HB3 LEU 17 - QD2 LEU 17 2.64 +/- 0.42 55.021% * 99.2585% (0.80 10.0 5.55 122.45) = 99.929% kept QG2 THR 39 - QD2 LEU 17 7.30 +/- 3.15 10.598% * 0.1035% (0.84 1.0 0.02 0.02) = 0.020% QB ALA 11 - QD2 LEU 17 8.92 +/- 2.25 6.450% * 0.1196% (0.97 1.0 0.02 0.02) = 0.014% HG13 ILE 68 - QD2 LEU 17 13.89 +/- 5.95 8.393% * 0.0802% (0.65 1.0 0.02 0.02) = 0.012% HB3 LYS+ 20 - QD2 LEU 17 7.78 +/- 2.00 4.461% * 0.1173% (0.95 1.0 0.02 0.10) = 0.010% HD3 LYS+ 20 - QD2 LEU 17 8.87 +/- 2.78 9.257% * 0.0309% (0.25 1.0 0.02 0.10) = 0.005% HG3 LYS+ 81 - QD2 LEU 17 12.63 +/- 5.66 3.338% * 0.0851% (0.69 1.0 0.02 0.02) = 0.005% HG2 LYS+ 78 - QD2 LEU 17 12.43 +/- 3.81 1.675% * 0.1196% (0.97 1.0 0.02 0.02) = 0.004% HG3 ARG+ 22 - QD2 LEU 17 12.63 +/- 2.23 0.807% * 0.0851% (0.69 1.0 0.02 0.02) = 0.001% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 3429 (0.82, 0.82, 25.69 ppm): 1 diagonal assignment: QD2 LEU 17 - QD2 LEU 17 (0.99) kept Peak 3430 (3.70, 1.34, 25.00 ppm): 4 chemical-shift based assignments, quality = 0.288, support = 3.19, residual support = 66.5: O HA LYS+ 81 - HG3 LYS+ 81 3.23 +/- 0.57 79.663% * 97.7002% (0.29 10.0 3.20 66.79) = 99.519% kept HB3 SER 69 - HG3 LYS+ 81 14.88 +/- 4.84 17.514% * 2.1335% (0.24 1.0 0.52 0.59) = 0.478% kept HB2 TRP 51 - HG3 LYS+ 81 19.78 +/- 6.48 1.822% * 0.0986% (0.29 1.0 0.02 0.02) = 0.002% HD2 PRO 52 - HG3 LYS+ 81 20.69 +/- 6.69 1.001% * 0.0677% (0.20 1.0 0.02 0.02) = 0.001% Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 3431 (3.70, 1.29, 24.93 ppm): 8 chemical-shift based assignments, quality = 0.543, support = 3.56, residual support = 66.7: O HA LYS+ 81 - HG2 LYS+ 81 2.95 +/- 0.61 83.563% * 97.3306% (0.54 10.0 3.57 66.79) = 99.838% kept HB3 SER 69 - HG2 LYS+ 81 14.76 +/- 4.69 5.718% * 2.1254% (0.46 1.0 0.52 0.59) = 0.149% kept HA LYS+ 81 - HG2 LYS+ 32 15.90 +/- 5.64 3.346% * 0.1067% (0.60 1.0 0.02 0.02) = 0.004% HD2 PRO 52 - HG2 LYS+ 32 15.31 +/- 3.86 2.666% * 0.0740% (0.41 1.0 0.02 0.02) = 0.002% HB2 TRP 51 - HG2 LYS+ 32 13.52 +/- 2.75 1.735% * 0.1077% (0.60 1.0 0.02 0.02) = 0.002% HB2 TRP 51 - HG2 LYS+ 81 19.80 +/- 6.37 1.344% * 0.0982% (0.55 1.0 0.02 0.02) = 0.002% HB3 SER 69 - HG2 LYS+ 32 17.61 +/- 4.99 1.095% * 0.0900% (0.50 1.0 0.02 0.02) = 0.001% HD2 PRO 52 - HG2 LYS+ 81 20.70 +/- 6.69 0.533% * 0.0675% (0.38 1.0 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 3432 (4.99, 1.77, 25.40 ppm): 10 chemical-shift based assignments, quality = 0.584, support = 4.89, residual support = 37.9: O HA PRO 31 - HG2 PRO 31 3.94 +/- 0.04 65.154% * 99.2726% (0.58 10.0 4.90 37.90) = 99.957% kept HA ILE 68 - HG2 PRO 31 18.33 +/- 6.94 13.448% * 0.0908% (0.53 1.0 0.02 0.02) = 0.019% HA MET 97 - HG2 PRO 31 11.01 +/- 2.39 5.382% * 0.0673% (0.40 1.0 0.02 0.02) = 0.006% HA SER 69 - HG2 PRO 31 19.33 +/- 6.78 2.313% * 0.1178% (0.69 1.0 0.02 0.02) = 0.004% HA ILE 68 - HG3 LYS+ 63 15.03 +/- 3.15 2.439% * 0.0961% (0.57 1.0 0.02 0.02) = 0.004% HA MET 97 - HG3 LYS+ 63 18.51 +/- 3.96 2.990% * 0.0712% (0.42 1.0 0.02 0.02) = 0.003% HA SER 69 - HG3 LYS+ 63 17.93 +/- 3.48 1.648% * 0.1247% (0.73 1.0 0.02 0.02) = 0.003% HA ALA 33 - HG2 PRO 31 9.56 +/- 0.47 4.746% * 0.0265% (0.16 1.0 0.02 0.02) = 0.002% HA PRO 31 - HG3 LYS+ 63 18.38 +/- 3.18 1.157% * 0.1050% (0.62 1.0 0.02 0.02) = 0.002% HA ALA 33 - HG3 LYS+ 63 20.40 +/- 2.97 0.722% * 0.0280% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 3433 (4.99, 1.94, 25.37 ppm): 5 chemical-shift based assignments, quality = 0.805, support = 4.0, residual support = 37.9: O HA PRO 31 - HG3 PRO 31 3.91 +/- 0.04 73.706% * 99.6963% (0.81 10.0 4.00 37.90) = 99.974% kept HA ILE 68 - HG3 PRO 31 18.21 +/- 6.60 10.144% * 0.0912% (0.74 1.0 0.02 0.02) = 0.013% HA MET 97 - HG3 PRO 31 10.33 +/- 2.59 8.672% * 0.0676% (0.55 1.0 0.02 0.02) = 0.008% HA SER 69 - HG3 PRO 31 19.27 +/- 6.50 2.463% * 0.1183% (0.96 1.0 0.02 0.02) = 0.004% HA ALA 33 - HG3 PRO 31 9.78 +/- 0.60 5.014% * 0.0266% (0.21 1.0 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3434 (1.78, 1.94, 25.25 ppm): 8 chemical-shift based assignments, quality = 0.85, support = 4.9, residual support = 37.9: O T HG2 PRO 31 - HG3 PRO 31 1.75 +/- 0.00 96.783% * 98.6339% (0.85 10.0 10.00 4.90 37.90) = 99.995% kept T HG3 LYS+ 63 - HG3 PRO 31 18.77 +/- 4.64 0.286% * 0.9929% (0.86 1.0 10.00 0.02 0.02) = 0.003% HB3 GLU- 18 - HG3 PRO 31 11.01 +/- 2.51 0.684% * 0.0797% (0.69 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 63 - HG3 PRO 31 18.35 +/- 5.12 0.561% * 0.0723% (0.62 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 53 - HG3 PRO 31 16.14 +/- 3.56 0.372% * 0.0975% (0.84 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 108 - HG3 PRO 31 19.47 +/- 6.78 0.359% * 0.0723% (0.62 1.0 1.00 0.02 0.02) = 0.000% HB3 ARG+ 84 - HG3 PRO 31 16.51 +/- 5.24 0.746% * 0.0339% (0.29 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 109 - HG3 PRO 31 19.39 +/- 6.51 0.209% * 0.0174% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 3435 (2.11, 1.62, 25.80 ppm): 16 chemical-shift based assignments, quality = 0.686, support = 5.26, residual support = 166.7: O T HB3 LEU 43 - HG LEU 43 2.64 +/- 0.30 79.247% * 96.3607% (0.69 10.0 10.00 5.26 166.82) = 99.930% kept T HB VAL 87 - HG LEU 43 15.68 +/- 5.13 2.858% * 1.0164% (0.72 1.0 10.00 0.02 0.02) = 0.038% T HB3 PRO 35 - HG LEU 43 10.78 +/- 2.23 2.085% * 0.3705% (0.26 1.0 10.00 0.02 0.02) = 0.010% T HB2 MET 118 - HG LEU 43 17.56 +/- 5.37 1.311% * 0.3823% (0.27 1.0 10.00 0.02 0.02) = 0.007% HG2 GLU- 45 - HG LEU 43 8.38 +/- 1.22 3.462% * 0.0700% (0.50 1.0 1.00 0.02 0.02) = 0.003% T HB VAL 105 - HG LEU 43 21.44 +/- 3.60 0.217% * 0.8836% (0.63 1.0 10.00 0.02 0.02) = 0.003% HB VAL 65 - HG LEU 43 13.57 +/- 3.57 2.895% * 0.0577% (0.41 1.0 1.00 0.02 0.02) = 0.002% HB3 GLU- 75 - HG LEU 43 12.96 +/- 2.55 1.093% * 0.0959% (0.68 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 64 - HG LEU 43 13.28 +/- 2.54 0.980% * 0.0899% (0.64 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 112 - HG LEU 43 14.54 +/- 2.92 0.994% * 0.0884% (0.63 1.0 1.00 0.02 0.02) = 0.001% HG2 GLU- 64 - HG LEU 43 13.62 +/- 2.86 1.326% * 0.0527% (0.38 1.0 1.00 0.02 0.02) = 0.001% T HB2 LYS+ 110 - HG LEU 43 19.03 +/- 2.96 0.336% * 0.2016% (0.14 1.0 10.00 0.02 0.02) = 0.001% HB2 ASP- 28 - HG LEU 43 11.95 +/- 2.26 1.322% * 0.0382% (0.27 1.0 1.00 0.02 0.02) = 0.001% T HB VAL 125 - HG LEU 43 23.58 +/- 3.48 0.187% * 0.2540% (0.18 1.0 10.00 0.02 0.02) = 0.001% HA1 GLY 58 - HG LEU 43 12.25 +/- 2.67 1.385% * 0.0224% (0.16 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 110 - HG LEU 43 20.15 +/- 3.48 0.302% * 0.0157% (0.11 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 3436 (3.43, 1.62, 25.80 ppm): 5 chemical-shift based assignments, quality = 0.329, support = 4.73, residual support = 24.5: HA VAL 40 - HG LEU 43 3.50 +/- 1.51 59.838% * 70.2183% (0.33 5.09 26.88) = 90.973% kept HA VAL 80 - HG LEU 43 12.13 +/- 4.80 20.669% * 15.7287% (0.30 1.24 0.76) = 7.039% kept HA ILE 48 - HG LEU 43 9.56 +/- 1.64 6.697% * 10.2972% (0.72 0.34 0.02) = 1.493% kept HD3 PRO 31 - HG LEU 43 10.58 +/- 2.58 8.666% * 1.6187% (0.13 0.30 0.02) = 0.304% kept HA VAL 62 - HG LEU 43 12.40 +/- 2.76 4.129% * 2.1371% (0.65 0.08 0.02) = 0.191% kept Distance limit 4.88 A violated in 0 structures by 0.01 A, kept. Peak 3437 (4.98, 0.45, 25.58 ppm): 12 chemical-shift based assignments, quality = 0.63, support = 5.35, residual support = 43.8: HA SER 69 - QD2 LEU 74 3.14 +/- 0.74 40.512% * 70.6422% (0.71 5.70 52.80) = 80.778% kept HA ILE 68 - QD2 LEU 74 3.46 +/- 1.04 33.148% * 20.1488% (0.29 3.98 6.32) = 18.851% kept HA MET 97 - QD2 LEU 74 13.18 +/- 3.82 1.313% * 5.1245% (0.81 0.36 0.02) = 0.190% kept HA PRO 31 - QD2 LEU 74 13.53 +/- 3.97 1.226% * 2.1564% (0.35 0.35 0.02) = 0.075% HA HIS+ 98 - QD2 LEU 74 12.52 +/- 4.12 1.789% * 1.3953% (0.24 0.34 0.02) = 0.070% HA PRO 31 - QD2 LEU 43 8.08 +/- 2.30 9.884% * 0.0424% (0.12 0.02 0.02) = 0.012% HA MET 97 - QD2 LEU 43 9.32 +/- 2.27 2.408% * 0.0976% (0.28 0.02 0.02) = 0.007% HA ALA 33 - QD2 LEU 43 8.45 +/- 1.56 2.993% * 0.0626% (0.18 0.02 0.02) = 0.005% HA SER 69 - QD2 LEU 43 13.56 +/- 3.46 1.648% * 0.0862% (0.25 0.02 0.02) = 0.004% HA ALA 33 - QD2 LEU 74 14.25 +/- 3.40 0.705% * 0.1800% (0.52 0.02 0.02) = 0.004% HA ILE 68 - QD2 LEU 43 12.15 +/- 3.34 2.041% * 0.0352% (0.10 0.02 0.02) = 0.002% HA HIS+ 98 - QD2 LEU 43 9.49 +/- 2.02 2.334% * 0.0287% (0.08 0.02 0.02) = 0.002% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 3438 (4.19, 0.45, 25.58 ppm): 8 chemical-shift based assignments, quality = 0.518, support = 3.48, residual support = 12.9: HA VAL 73 - QD2 LEU 74 4.57 +/- 0.87 51.834% * 85.1966% (0.52 3.58 13.27) = 97.036% kept HA ASP- 82 - QD2 LEU 74 9.74 +/- 1.98 9.316% * 13.3061% (0.62 0.47 0.02) = 2.724% kept HB3 SER 49 - QD2 LEU 74 14.06 +/- 3.72 8.472% * 0.6227% (0.67 0.02 0.02) = 0.116% kept HA ASP- 82 - QD2 LEU 43 12.46 +/- 3.90 11.492% * 0.1983% (0.21 0.02 0.02) = 0.050% HA VAL 73 - QD2 LEU 43 12.38 +/- 3.07 8.424% * 0.1656% (0.18 0.02 0.02) = 0.031% HB3 SER 49 - QD2 LEU 43 10.03 +/- 1.19 6.090% * 0.2165% (0.23 0.02 0.02) = 0.029% HA GLU- 12 - QD2 LEU 74 17.07 +/- 4.63 2.357% * 0.2184% (0.24 0.02 0.02) = 0.011% HA GLU- 12 - QD2 LEU 43 15.35 +/- 2.13 2.015% * 0.0759% (0.08 0.02 0.02) = 0.003% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 3439 (3.94, 0.45, 25.58 ppm): 6 chemical-shift based assignments, quality = 0.843, support = 5.43, residual support = 125.7: HA LEU 74 - QD2 LEU 74 3.51 +/- 0.56 70.305% * 99.1426% (0.84 5.43 125.80) = 99.934% kept HA1 GLY 114 - QD2 LEU 74 11.42 +/- 3.47 7.220% * 0.3483% (0.81 0.02 0.02) = 0.036% HB THR 96 - QD2 LEU 43 10.82 +/- 3.46 14.879% * 0.0674% (0.16 0.02 0.02) = 0.014% HA LEU 74 - QD2 LEU 43 11.51 +/- 2.26 3.818% * 0.1269% (0.29 0.02 0.02) = 0.007% HB THR 96 - QD2 LEU 74 14.43 +/- 3.91 1.950% * 0.1937% (0.45 0.02 0.02) = 0.005% HA1 GLY 114 - QD2 LEU 43 14.72 +/- 3.57 1.828% * 0.1211% (0.28 0.02 0.02) = 0.003% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 3440 (2.28, 0.45, 25.58 ppm): 28 chemical-shift based assignments, quality = 0.601, support = 2.01, residual support = 7.31: HG3 GLU- 75 - QD2 LEU 74 6.57 +/- 0.85 7.242% * 36.7266% (0.68 2.68 3.93) = 33.061% kept HG2 PRO 112 - QD2 LEU 74 7.70 +/- 3.60 8.559% * 27.1741% (0.81 1.66 2.34) = 28.912% kept HB2 LYS+ 44 - QD2 LEU 43 4.90 +/- 1.44 16.539% * 12.3665% (0.28 2.20 20.44) = 25.424% kept HB3 PRO 112 - QD2 LEU 74 8.68 +/- 3.15 4.452% * 9.4061% (0.79 0.59 2.34) = 5.206% kept HA1 GLY 58 - QD2 LEU 74 13.01 +/- 4.78 4.018% * 9.8511% (0.42 1.17 0.02) = 4.920% kept HB VAL 80 - QD2 LEU 43 10.50 +/- 4.56 8.563% * 1.1579% (0.21 0.27 0.76) = 1.232% kept HB3 PRO 35 - QD2 LEU 43 9.20 +/- 1.83 3.926% * 0.4789% (0.29 0.08 0.02) = 0.234% kept HB3 PRO 35 - QD2 LEU 74 15.26 +/- 3.59 5.246% * 0.3357% (0.83 0.02 0.02) = 0.219% kept HB VAL 80 - QD2 LEU 74 9.30 +/- 2.71 6.880% * 0.2487% (0.62 0.02 0.02) = 0.213% kept HB3 LYS+ 117 - QD2 LEU 74 11.89 +/- 3.13 3.890% * 0.2743% (0.68 0.02 0.02) = 0.133% kept HB3 PRO 116 - QD2 LEU 74 11.36 +/- 3.37 6.046% * 0.1286% (0.32 0.02 0.02) = 0.097% HB2 LYS+ 44 - QD2 LEU 74 11.98 +/- 3.32 2.060% * 0.3240% (0.81 0.02 0.02) = 0.083% HA1 GLY 58 - QD2 LEU 43 10.47 +/- 2.18 1.935% * 0.2478% (0.15 0.08 0.02) = 0.060% HG2 GLU- 64 - QD2 LEU 74 11.41 +/- 1.63 1.750% * 0.1266% (0.31 0.02 0.02) = 0.028% HG2 PRO 112 - QD2 LEU 43 11.94 +/- 2.93 1.905% * 0.1140% (0.28 0.02 0.02) = 0.027% HB3 PRO 112 - QD2 LEU 43 12.56 +/- 3.54 1.655% * 0.1105% (0.27 0.02 0.02) = 0.023% HG3 GLU- 75 - QD2 LEU 43 11.52 +/- 2.61 1.802% * 0.0954% (0.24 0.02 0.02) = 0.021% HB2 PRO 86 - QD2 LEU 74 14.18 +/- 2.16 0.693% * 0.1939% (0.48 0.02 0.02) = 0.017% HB2 PRO 86 - QD2 LEU 43 13.60 +/- 4.34 1.807% * 0.0674% (0.17 0.02 0.02) = 0.015% HB3 LYS+ 117 - QD2 LEU 43 14.77 +/- 4.43 1.244% * 0.0954% (0.24 0.02 0.02) = 0.015% HG3 GLU- 107 - QD2 LEU 74 15.25 +/- 4.44 0.912% * 0.1057% (0.26 0.02 0.02) = 0.012% HG2 GLU- 64 - QD2 LEU 43 11.32 +/- 2.55 2.109% * 0.0440% (0.11 0.02 0.02) = 0.012% HG3 GLU- 54 - QD2 LEU 74 17.57 +/- 6.03 0.606% * 0.1286% (0.32 0.02 0.02) = 0.010% HB3 PRO 116 - QD2 LEU 43 14.33 +/- 3.77 1.605% * 0.0447% (0.11 0.02 0.02) = 0.009% HG3 GLU- 64 - QD2 LEU 74 11.63 +/- 1.42 1.284% * 0.0536% (0.13 0.02 0.02) = 0.009% HG3 GLU- 54 - QD2 LEU 43 15.05 +/- 3.46 1.077% * 0.0447% (0.11 0.02 0.02) = 0.006% HG3 GLU- 64 - QD2 LEU 43 10.99 +/- 2.22 1.700% * 0.0186% (0.05 0.02 0.02) = 0.004% HG3 GLU- 107 - QD2 LEU 43 18.44 +/- 4.15 0.494% * 0.0368% (0.09 0.02 0.02) = 0.002% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 3441 (7.97, 3.44, 66.51 ppm): 4 chemical-shift based assignments, quality = 0.194, support = 3.64, residual support = 26.6: HN LEU 43 - HA VAL 40 3.79 +/- 0.49 89.922% * 83.1073% (0.19 3.68 26.88) = 98.879% kept HN LEU 43 - HA VAL 62 11.94 +/- 2.91 5.532% * 14.6213% (0.50 0.24 0.02) = 1.070% kept HN LYS+ 72 - HA VAL 40 17.40 +/- 4.88 3.538% * 0.6239% (0.26 0.02 0.02) = 0.029% HN LYS+ 72 - HA VAL 62 18.98 +/- 3.45 1.007% * 1.6475% (0.69 0.02 0.02) = 0.022% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 3442 (7.88, 3.44, 66.51 ppm): 8 chemical-shift based assignments, quality = 0.336, support = 3.33, residual support = 6.85: HN LYS+ 44 - HA VAL 40 4.20 +/- 1.16 46.111% * 80.3025% (0.34 3.51 7.04) = 92.971% kept HN THR 38 - HA VAL 40 6.94 +/- 1.20 16.887% * 14.7887% (0.20 1.08 4.92) = 6.271% kept HD22 ASN 89 - HA VAL 62 23.42 +/- 7.21 10.103% * 0.8786% (0.66 0.02 0.02) = 0.223% kept HN LYS+ 44 - HA VAL 62 10.14 +/- 3.52 7.148% * 1.2099% (0.90 0.02 0.02) = 0.217% kept HN LEU 90 - HA VAL 62 21.45 +/- 6.83 5.776% * 1.2791% (0.96 0.02 0.02) = 0.185% kept HD22 ASN 89 - HA VAL 40 16.59 +/- 5.23 11.377% * 0.3327% (0.25 0.02 0.02) = 0.095% HN LEU 90 - HA VAL 40 14.87 +/- 4.06 1.632% * 0.4844% (0.36 0.02 0.02) = 0.020% HN THR 38 - HA VAL 62 17.23 +/- 3.82 0.966% * 0.7241% (0.54 0.02 0.02) = 0.018% Distance limit 5.21 A violated in 0 structures by 0.01 A, kept. Peak 3443 (7.06, 3.45, 67.59 ppm): 2 chemical-shift based assignments, quality = 0.855, support = 1.66, residual support = 4.54: T QD TYR 83 - HA VAL 80 3.37 +/- 0.79 83.672% * 99.9571% (0.85 10.00 1.66 4.54) = 99.992% kept QE PHE 21 - HA VAL 80 10.84 +/- 3.93 16.328% * 0.0429% (0.30 1.00 0.02 0.02) = 0.008% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 3444 (7.66, 3.45, 67.59 ppm): 2 chemical-shift based assignments, quality = 0.983, support = 0.75, residual support = 4.53: HN TYR 83 - HA VAL 80 3.60 +/- 0.78 96.834% * 99.3380% (0.98 0.75 4.54) = 99.978% kept HD21 ASN 89 - HA VAL 80 14.75 +/- 3.52 3.166% * 0.6620% (0.25 0.02 0.02) = 0.022% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3445 (8.58, 3.45, 67.59 ppm): 4 chemical-shift based assignments, quality = 0.932, support = 4.49, residual support = 30.8: O HN VAL 80 - HA VAL 80 2.76 +/- 0.07 87.455% * 99.7614% (0.93 10.0 4.49 30.83) = 99.987% kept HN THR 39 - HA VAL 80 12.21 +/- 5.84 8.339% * 0.0974% (0.91 1.0 0.02 0.35) = 0.009% HN VAL 73 - HA VAL 80 11.82 +/- 2.97 2.981% * 0.1052% (0.98 1.0 0.02 0.02) = 0.004% HN LYS+ 20 - HA VAL 80 13.91 +/- 3.44 1.225% * 0.0360% (0.34 1.0 0.02 0.02) = 0.001% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 3446 (6.88, 3.08, 67.44 ppm): 4 chemical-shift based assignments, quality = 0.652, support = 1.24, residual support = 21.7: QD PHE 21 - HA VAL 47 4.79 +/- 1.91 53.352% * 54.9721% (0.81 0.93 21.82) = 68.373% kept HZ PHE 21 - HA VAL 47 6.01 +/- 1.50 31.061% * 43.0891% (0.31 1.93 21.82) = 31.202% kept HD21 ASN 119 - HA VAL 47 18.80 +/- 5.80 12.535% * 1.3003% (0.89 0.02 0.02) = 0.380% kept HD22 ASN 15 - HA VAL 47 18.27 +/- 3.34 3.052% * 0.6386% (0.44 0.02 0.02) = 0.045% Distance limit 5.50 A violated in 1 structures by 0.18 A, kept. Peak 3447 (8.36, 3.08, 67.44 ppm): 5 chemical-shift based assignments, quality = 0.234, support = 0.63, residual support = 0.483: HN GLU- 50 - HA VAL 47 5.89 +/- 1.29 73.342% * 48.7882% (0.18 0.68 0.53) = 91.374% kept HN LYS+ 108 - HA VAL 47 18.51 +/- 5.51 6.504% * 33.7769% (0.87 0.10 0.02) = 5.610% kept HN GLY 71 - HA VAL 47 19.91 +/- 4.76 6.861% * 6.9638% (0.87 0.02 0.02) = 1.220% kept HN ALA 103 - HA VAL 47 15.34 +/- 3.81 7.976% * 5.5145% (0.69 0.02 0.02) = 1.123% kept HN GLU- 109 - HA VAL 47 17.86 +/- 5.38 5.317% * 4.9566% (0.62 0.02 0.02) = 0.673% kept Distance limit 5.50 A violated in 5 structures by 0.72 A, kept. Peak 3448 (4.56, 1.65, 26.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3449 (7.60, 1.37, 26.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3450 (7.61, 1.65, 26.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3451 (9.26, 0.91, 26.07 ppm): 1 chemical-shift based assignment, quality = 0.764, support = 0.02, residual support = 0.266: HN ILE 100 - QD1 LEU 67 12.27 +/- 3.98 100.000% *100.0000% (0.76 0.02 0.27) = 100.000% kept Distance limit 4.90 A violated in 16 structures by 7.37 A, eliminated. Peak unassigned. Peak 3452 (4.77, 1.41, 25.08 ppm): 1 chemical-shift based assignment, quality = 0.489, support = 0.02, residual support = 0.02: HA ASN 15 - HG3 LYS+ 113 20.86 +/- 7.83 100.000% *100.0000% (0.49 0.02 0.02) = 100.000% kept Distance limit 5.01 A violated in 18 structures by 15.94 A, eliminated. Peak unassigned. Peak 3453 (8.23, 1.27, 24.84 ppm): 24 chemical-shift based assignments, quality = 0.789, support = 5.51, residual support = 66.0: HN LYS+ 81 - HG2 LYS+ 81 3.06 +/- 0.72 57.614% * 80.0971% (0.79 5.57 66.79) = 98.821% kept HN LYS+ 81 - HG2 LYS+ 32 15.41 +/- 5.18 4.448% * 7.5104% (0.93 0.44 0.02) = 0.715% kept HN SER 49 - HG2 LYS+ 32 12.60 +/- 2.61 1.739% * 8.5442% (0.95 0.50 0.02) = 0.318% kept HN LEU 67 - HG2 LYS+ 32 15.09 +/- 4.78 5.274% * 0.3399% (0.93 0.02 0.02) = 0.038% HN VAL 94 - HG2 LYS+ 32 10.38 +/- 2.23 4.111% * 0.1853% (0.51 0.02 0.02) = 0.016% HN GLU- 12 - HG2 LYS+ 32 13.82 +/- 3.75 2.329% * 0.3158% (0.87 0.02 0.02) = 0.016% HN ALA 11 - HG2 LYS+ 32 13.91 +/- 4.52 5.879% * 0.1201% (0.33 0.02 0.02) = 0.015% HN GLY 58 - HG2 LYS+ 32 16.00 +/- 3.48 1.743% * 0.3514% (0.96 0.02 0.02) = 0.013% HN VAL 94 - HG2 LYS+ 81 16.54 +/- 6.60 3.240% * 0.1568% (0.43 0.02 0.02) = 0.011% HN GLU- 45 - HG2 LYS+ 32 11.42 +/- 3.13 2.855% * 0.0979% (0.27 0.02 0.02) = 0.006% HN LEU 67 - HG2 LYS+ 81 14.76 +/- 2.96 0.744% * 0.2876% (0.79 0.02 0.02) = 0.005% HN GLY 58 - HG2 LYS+ 81 19.39 +/- 7.62 0.601% * 0.2973% (0.81 0.02 0.02) = 0.004% HN ASP- 115 - HG2 LYS+ 32 17.48 +/- 5.45 1.335% * 0.1322% (0.36 0.02 0.02) = 0.004% HN GLN 16 - HG2 LYS+ 32 10.24 +/- 2.17 3.221% * 0.0543% (0.15 0.02 0.02) = 0.004% HN GLU- 12 - HG2 LYS+ 81 21.54 +/- 6.91 0.510% * 0.2672% (0.73 0.02 0.02) = 0.003% HN SER 49 - HG2 LYS+ 81 19.30 +/- 5.74 0.439% * 0.2921% (0.80 0.02 0.02) = 0.003% HN GLU- 45 - HG2 LYS+ 81 17.25 +/- 5.88 0.822% * 0.0829% (0.23 0.02 0.02) = 0.001% HN ASP- 115 - HG2 LYS+ 81 19.54 +/- 5.86 0.582% * 0.1118% (0.31 0.02 0.02) = 0.001% HN ALA 11 - HG2 LYS+ 81 21.55 +/- 6.37 0.612% * 0.1016% (0.28 0.02 0.02) = 0.001% HN VAL 105 - HG2 LYS+ 32 21.97 +/- 4.41 0.264% * 0.1714% (0.47 0.02 0.02) = 0.001% HN GLN 16 - HG2 LYS+ 81 18.32 +/- 7.02 0.931% * 0.0460% (0.13 0.02 0.02) = 0.001% HN THR 106 - HG2 LYS+ 32 22.64 +/- 4.62 0.246% * 0.1579% (0.43 0.02 0.02) = 0.001% HN VAL 105 - HG2 LYS+ 81 24.68 +/- 6.40 0.253% * 0.1450% (0.40 0.02 0.02) = 0.001% HN THR 106 - HG2 LYS+ 81 25.25 +/- 6.36 0.208% * 0.1336% (0.37 0.02 0.02) = 0.001% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 3454 (7.34, 1.27, 24.84 ppm): 12 chemical-shift based assignments, quality = 0.901, support = 3.96, residual support = 36.4: QE PHE 34 - HG2 LYS+ 32 3.65 +/- 1.42 31.809% * 32.7274% (0.96 3.62 36.83) = 46.825% kept HZ PHE 34 - HG2 LYS+ 32 4.65 +/- 1.97 20.043% * 41.3538% (0.96 4.58 36.83) = 37.281% kept QD PHE 34 - HG2 LYS+ 32 4.82 +/- 1.07 14.850% * 21.9950% (0.62 3.73 36.83) = 14.692% kept HN ARG+ 84 - HG2 LYS+ 81 7.32 +/- 1.27 8.136% * 2.8980% (0.43 0.71 0.27) = 1.060% kept QE PHE 34 - HG2 LYS+ 81 14.47 +/- 5.07 5.414% * 0.1529% (0.81 0.02 0.02) = 0.037% HZ PHE 34 - HG2 LYS+ 81 16.67 +/- 5.59 4.362% * 0.1529% (0.81 0.02 0.02) = 0.030% HN VAL 47 - HG2 LYS+ 81 17.70 +/- 6.18 4.434% * 0.0873% (0.46 0.02 0.02) = 0.017% HN VAL 47 - HG2 LYS+ 32 10.08 +/- 2.36 2.693% * 0.1032% (0.55 0.02 0.02) = 0.013% QD PHE 34 - HG2 LYS+ 81 14.48 +/- 4.94 2.781% * 0.0998% (0.53 0.02 0.02) = 0.012% HN ARG+ 84 - HG2 LYS+ 32 14.64 +/- 4.07 2.869% * 0.0959% (0.51 0.02 0.02) = 0.012% HZ2 TRP 51 - HG2 LYS+ 32 14.40 +/- 1.89 1.325% * 0.1807% (0.96 0.02 0.02) = 0.011% HZ2 TRP 51 - HG2 LYS+ 81 20.83 +/- 6.38 1.284% * 0.1529% (0.81 0.02 0.02) = 0.009% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 3455 (4.48, 1.27, 24.84 ppm): 16 chemical-shift based assignments, quality = 0.959, support = 4.1, residual support = 45.0: O HA LYS+ 32 - HG2 LYS+ 32 3.10 +/- 0.54 57.932% * 97.5978% (0.96 10.0 4.12 45.22) = 99.427% kept HB THR 79 - HG2 LYS+ 81 5.33 +/- 1.44 20.527% * 1.5330% (0.31 1.0 0.99 8.55) = 0.553% kept HB THR 79 - HG2 LYS+ 32 16.08 +/- 5.41 10.266% * 0.0367% (0.36 1.0 0.02 0.02) = 0.007% HA LYS+ 32 - HG2 LYS+ 81 17.80 +/- 6.35 2.005% * 0.0826% (0.81 1.0 0.02 0.02) = 0.003% HA CYS 123 - HG2 LYS+ 32 19.44 +/- 6.03 2.234% * 0.0710% (0.70 1.0 0.02 0.02) = 0.003% HA SER 77 - HG2 LYS+ 81 11.34 +/- 1.52 1.376% * 0.0601% (0.59 1.0 0.02 0.02) = 0.001% HA ILE 100 - HG2 LYS+ 32 15.93 +/- 3.19 0.848% * 0.0748% (0.74 1.0 0.02 0.02) = 0.001% HA SER 77 - HG2 LYS+ 32 16.72 +/- 4.13 0.875% * 0.0710% (0.70 1.0 0.02 0.02) = 0.001% HA CYS 123 - HG2 LYS+ 81 17.37 +/- 3.99 0.810% * 0.0601% (0.59 1.0 0.02 0.02) = 0.001% HA ILE 100 - HG2 LYS+ 81 20.80 +/- 5.30 0.524% * 0.0633% (0.62 1.0 0.02 0.02) = 0.001% HA GLN 102 - HG2 LYS+ 32 19.43 +/- 3.46 0.430% * 0.0748% (0.74 1.0 0.02 0.02) = 0.001% HA GLU- 50 - HG2 LYS+ 32 15.02 +/- 3.15 1.109% * 0.0244% (0.24 1.0 0.02 0.02) = 0.000% HA MET 126 - HG2 LYS+ 81 23.37 +/- 4.66 0.281% * 0.0764% (0.75 1.0 0.02 0.02) = 0.000% HA GLN 102 - HG2 LYS+ 81 23.06 +/- 5.81 0.281% * 0.0633% (0.62 1.0 0.02 0.02) = 0.000% HA MET 126 - HG2 LYS+ 32 26.29 +/- 6.39 0.189% * 0.0903% (0.89 1.0 0.02 0.02) = 0.000% HA GLU- 50 - HG2 LYS+ 81 20.82 +/- 5.97 0.312% * 0.0206% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 3456 (3.49, 1.13, 24.84 ppm): 2 chemical-shift based assignments, quality = 0.95, support = 1.63, residual support = 8.74: HA1 GLY 30 - HG3 LYS+ 32 4.88 +/- 0.83 96.628% * 99.7573% (0.95 1.63 8.74) = 99.992% kept HA1 GLY 71 - HG3 LYS+ 32 21.39 +/- 5.74 3.372% * 0.2427% (0.19 0.02 0.02) = 0.008% Distance limit 5.50 A violated in 0 structures by 0.12 A, kept. Peak 3457 (3.49, 1.27, 24.84 ppm): 4 chemical-shift based assignments, quality = 0.963, support = 1.63, residual support = 8.72: HA1 GLY 30 - HG2 LYS+ 32 4.68 +/- 0.93 77.559% * 98.5358% (0.96 1.63 8.74) = 99.747% kept HA1 GLY 30 - HG2 LYS+ 81 17.34 +/- 5.76 18.037% * 1.0220% (0.81 0.02 0.02) = 0.241% kept HA1 GLY 71 - HG2 LYS+ 32 21.57 +/- 5.90 2.105% * 0.2395% (0.19 0.02 0.02) = 0.007% HA1 GLY 71 - HG2 LYS+ 81 18.57 +/- 4.29 2.300% * 0.2027% (0.16 0.02 0.02) = 0.006% Distance limit 5.35 A violated in 0 structures by 0.07 A, kept. Peak 3458 (3.18, 0.93, 24.69 ppm): 8 chemical-shift based assignments, quality = 0.231, support = 0.655, residual support = 1.78: T HD3 ARG+ 84 - QD1 LEU 17 10.06 +/- 6.03 21.788% * 52.4341% (0.21 10.00 0.75 2.69) = 62.559% kept T HD3 ARG+ 84 - QG2 VAL 40 10.75 +/- 4.49 13.559% * 42.8751% (0.27 10.00 0.48 0.02) = 31.835% kept HB3 PHE 34 - QD1 LEU 17 6.16 +/- 1.65 24.609% * 3.9132% (0.18 1.00 0.67 1.75) = 5.273% kept T HD2 ARG+ 53 - QG2 VAL 40 14.86 +/- 4.33 8.788% * 0.3168% (0.05 10.00 0.02 0.02) = 0.152% kept HB3 PHE 34 - QG2 VAL 40 7.48 +/- 2.23 15.966% * 0.1511% (0.23 1.00 0.02 0.02) = 0.132% kept T HD2 ARG+ 53 - QD1 LEU 17 16.15 +/- 3.01 1.847% * 0.2459% (0.04 10.00 0.02 0.02) = 0.025% HA1 GLY 58 - QD1 LEU 17 14.52 +/- 4.05 8.013% * 0.0279% (0.04 1.00 0.02 0.02) = 0.012% HA1 GLY 58 - QG2 VAL 40 12.94 +/- 2.38 5.430% * 0.0360% (0.05 1.00 0.02 0.02) = 0.011% Distance limit 5.11 A violated in 1 structures by 0.22 A, kept. Peak 3459 (8.98, 0.93, 24.65 ppm): 6 chemical-shift based assignments, quality = 0.103, support = 4.12, residual support = 66.4: HN LEU 17 - QD1 LEU 17 3.95 +/- 0.63 37.825% * 37.8579% (0.06 5.91 122.45) = 53.614% kept HN ILE 19 - QD1 LEU 17 4.45 +/- 1.26 32.166% * 33.3023% (0.14 2.26 1.94) = 40.107% kept HN ILE 19 - QG2 VAL 40 8.80 +/- 2.63 5.641% * 24.6809% (0.29 0.79 0.18) = 5.213% kept HN MET 97 - QD1 LEU 17 7.09 +/- 2.36 16.443% * 0.8051% (0.09 0.09 0.02) = 0.496% kept HN MET 97 - QG2 VAL 40 10.63 +/- 3.11 5.968% * 2.1668% (0.19 0.11 0.02) = 0.484% kept HN LEU 17 - QG2 VAL 40 11.85 +/- 2.33 1.957% * 1.1870% (0.13 0.09 0.02) = 0.087% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 3460 (8.61, 1.03, 24.99 ppm): 4 chemical-shift based assignments, quality = 0.714, support = 3.72, residual support = 47.6: HN LYS+ 20 - HG3 LYS+ 20 3.97 +/- 0.60 75.792% * 99.4283% (0.71 3.73 47.68) = 99.915% kept HN SER 85 - HG3 LYS+ 20 14.94 +/- 4.22 16.778% * 0.3296% (0.44 0.02 0.02) = 0.073% HN THR 39 - HG3 LYS+ 20 12.79 +/- 2.86 4.382% * 0.1287% (0.17 0.02 1.68) = 0.007% HN VAL 80 - HG3 LYS+ 20 15.54 +/- 4.20 3.048% * 0.1134% (0.15 0.02 0.02) = 0.005% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 3461 (7.83, 1.28, 25.06 ppm): 6 chemical-shift based assignments, quality = 0.278, support = 0.02, residual support = 0.02: HN LYS+ 63 - HG2 LYS+ 32 16.79 +/- 3.53 14.309% * 39.1872% (0.46 0.02 0.02) = 38.377% kept HN LYS+ 63 - HG2 LYS+ 81 19.33 +/- 5.59 13.681% * 20.1723% (0.24 0.02 0.02) = 18.889% kept HN ALA 93 - HG2 LYS+ 32 12.11 +/- 3.10 27.382% * 7.7551% (0.09 0.02 0.02) = 14.534% kept HN LYS+ 55 - HG2 LYS+ 32 17.36 +/- 4.02 10.377% * 19.0744% (0.22 0.02 0.02) = 13.548% kept HN LYS+ 55 - HG2 LYS+ 81 20.67 +/- 7.87 13.273% * 9.8189% (0.12 0.02 0.02) = 8.920% kept HN ALA 93 - HG2 LYS+ 81 16.45 +/- 6.52 20.978% * 3.9921% (0.05 0.02 0.02) = 5.732% kept Distance limit 5.15 A violated in 16 structures by 3.99 A, eliminated. Peak unassigned. Peak 3462 (4.78, 1.28, 25.06 ppm): 4 chemical-shift based assignments, quality = 0.379, support = 0.02, residual support = 0.02: HA ASN 15 - HG2 LYS+ 32 9.98 +/- 2.43 45.300% * 50.4465% (0.46 0.02 0.02) = 70.941% kept HA ASN 15 - HG2 LYS+ 81 18.52 +/- 6.77 17.865% * 25.9683% (0.24 0.02 0.02) = 14.401% kept HA LEU 23 - HG2 LYS+ 32 13.79 +/- 1.77 23.419% * 15.5702% (0.14 0.02 0.02) = 11.319% kept HA LEU 23 - HG2 LYS+ 81 20.77 +/- 6.72 13.416% * 8.0150% (0.07 0.02 0.02) = 3.338% kept Distance limit 5.50 A violated in 18 structures by 3.44 A, eliminated. Peak unassigned. Peak 3463 (4.51, 1.40, 25.25 ppm): 5 chemical-shift based assignments, quality = 0.0746, support = 0.02, residual support = 0.02: HB THR 46 - HG3 LYS+ 113 18.47 +/- 6.21 22.278% * 34.6081% (0.11 0.02 0.02) = 40.600% kept HA CYS 123 - HG3 LYS+ 113 12.29 +/- 5.58 33.357% * 13.2512% (0.04 0.02 0.02) = 23.276% kept HA ALA 103 - HG3 LYS+ 113 17.09 +/- 6.93 20.833% * 13.2512% (0.04 0.02 0.02) = 14.537% kept HA SER 77 - HG3 LYS+ 113 16.73 +/- 4.68 15.609% * 13.2512% (0.04 0.02 0.02) = 10.892% kept HB THR 79 - HG3 LYS+ 113 19.50 +/- 4.66 7.922% * 25.6383% (0.08 0.02 0.02) = 10.695% kept Distance limit 4.73 A violated in 16 structures by 3.62 A, eliminated. Peak unassigned. Peak 3464 (4.10, 1.40, 25.25 ppm): 6 chemical-shift based assignments, quality = 0.112, support = 0.902, residual support = 4.1: HA LYS+ 63 - HG3 LYS+ 113 14.18 +/- 9.37 30.025% * 92.9238% (0.11 0.93 4.25) = 96.441% kept HA ALA 70 - HG3 LYS+ 113 18.74 +/- 4.52 22.000% * 1.9672% (0.11 0.02 0.02) = 1.496% kept HA THR 24 - HG3 LYS+ 113 21.62 +/- 5.17 11.994% * 1.7999% (0.10 0.02 0.02) = 0.746% kept HA THR 46 - HG3 LYS+ 113 18.09 +/- 6.82 12.496% * 1.4573% (0.08 0.02 0.02) = 0.630% kept HB3 SER 49 - HG3 LYS+ 113 17.91 +/- 6.38 10.236% * 1.5421% (0.09 0.02 0.02) = 0.546% kept HA ARG+ 53 - HG3 LYS+ 113 21.46 +/- 7.80 13.249% * 0.3097% (0.02 0.02 0.02) = 0.142% kept Distance limit 4.86 A violated in 13 structures by 4.63 A, kept. Peak 3465 (2.23, 1.46, 27.63 ppm): 19 chemical-shift based assignments, quality = 0.122, support = 1.97, residual support = 2.32: HA1 GLY 58 - HG2 PRO 59 5.40 +/- 0.52 22.781% * 41.8363% (0.10 2.38 3.26) = 68.308% kept HB2 GLU- 50 - HG2 PRO 59 9.48 +/- 3.34 8.772% * 39.8713% (0.17 1.33 0.38) = 25.067% kept HG2 GLU- 64 - HG2 PRO 59 11.07 +/- 3.88 9.841% * 2.8798% (0.20 0.08 0.02) = 2.031% kept HG3 GLU- 64 - HG2 PRO 59 10.74 +/- 3.50 7.983% * 2.5794% (0.12 0.12 0.02) = 1.476% kept HB3 PRO 52 - HG2 PRO 59 12.31 +/- 2.22 2.854% * 4.6697% (0.24 0.11 0.02) = 0.955% kept HG2 PRO 112 - HG2 PRO 59 15.40 +/- 6.08 7.835% * 0.8730% (0.25 0.02 0.02) = 0.490% kept HG2 GLU- 56 - HG2 PRO 59 9.96 +/- 2.65 9.385% * 0.7001% (0.20 0.02 0.02) = 0.471% kept HG3 GLN 102 - HG2 PRO 59 14.07 +/- 4.72 7.334% * 0.7584% (0.21 0.02 0.02) = 0.399% kept HG3 GLU- 56 - HG2 PRO 59 10.12 +/- 2.44 6.108% * 0.7841% (0.22 0.02 0.02) = 0.343% kept HG3 MET 97 - HG2 PRO 59 16.88 +/- 4.96 3.141% * 0.4950% (0.14 0.02 0.02) = 0.111% kept HG3 GLN 16 - HG2 PRO 59 21.14 +/- 6.46 6.116% * 0.1947% (0.06 0.02 0.02) = 0.085% HG3 GLU- 10 - HG2 PRO 59 25.03 +/- 7.13 0.952% * 0.7303% (0.21 0.02 0.02) = 0.050% HB3 ASN 15 - HG2 PRO 59 22.00 +/- 6.26 1.014% * 0.6006% (0.17 0.02 0.02) = 0.044% HG3 GLU- 18 - HG2 PRO 59 19.33 +/- 4.34 0.907% * 0.6682% (0.19 0.02 0.02) = 0.043% HG3 GLU- 109 - HG2 PRO 59 20.57 +/- 4.73 0.606% * 0.8271% (0.23 0.02 0.02) = 0.036% HG3 MET 126 - HG2 PRO 59 25.90 +/- 7.31 1.094% * 0.3920% (0.11 0.02 0.02) = 0.031% HG3 GLU- 54 - HG2 PRO 59 13.49 +/- 2.78 2.371% * 0.1730% (0.05 0.02 0.02) = 0.029% HB3 PRO 35 - HG2 PRO 59 21.72 +/- 4.08 0.416% * 0.7493% (0.21 0.02 0.02) = 0.022% HG3 GLU- 107 - HG2 PRO 59 21.72 +/- 3.95 0.489% * 0.2180% (0.06 0.02 0.02) = 0.008% Distance limit 4.51 A violated in 0 structures by 0.40 A, kept. Not enough quality. Peak unassigned. Peak 3466 (2.23, 1.68, 27.63 ppm): 18 chemical-shift based assignments, quality = 0.8, support = 0.225, residual support = 0.506: HG2 PRO 112 - HG3 ARG+ 84 14.37 +/- 4.40 8.526% * 42.2242% (0.92 0.33 0.02) = 43.686% kept HG3 GLU- 18 - HG3 ARG+ 84 14.01 +/- 6.77 11.374% * 22.3494% (0.83 0.19 1.49) = 30.847% kept HG3 GLN 16 - HG3 ARG+ 84 15.21 +/- 6.38 9.288% * 8.5006% (0.31 0.19 0.37) = 9.581% kept HG3 GLU- 109 - HG3 ARG+ 84 20.08 +/- 6.90 5.978% * 2.5615% (0.92 0.02 0.02) = 1.858% kept HB3 PRO 35 - HG3 ARG+ 84 16.06 +/- 5.00 7.070% * 2.1632% (0.78 0.02 0.02) = 1.856% kept HB3 PRO 52 - HG3 ARG+ 84 20.90 +/- 5.80 5.094% * 2.5672% (0.92 0.02 0.02) = 1.587% kept HG2 GLU- 64 - HG3 ARG+ 84 17.39 +/- 5.51 5.627% * 2.1383% (0.77 0.02 0.02) = 1.460% kept HG3 MET 97 - HG3 ARG+ 84 14.94 +/- 4.84 5.758% * 1.8642% (0.67 0.02 0.02) = 1.303% kept HG3 GLU- 10 - HG3 ARG+ 84 18.88 +/- 5.60 5.341% * 1.7634% (0.63 0.02 0.02) = 1.143% kept HG3 GLU- 64 - HG3 ARG+ 84 17.25 +/- 5.45 7.035% * 1.3073% (0.47 0.02 0.02) = 1.116% kept HB3 ASN 15 - HG3 ARG+ 84 16.17 +/- 6.70 6.579% * 1.3507% (0.48 0.02 0.02) = 1.078% kept HG3 GLN 102 - HG3 ARG+ 84 21.04 +/- 5.82 3.552% * 2.4776% (0.89 0.02 0.02) = 1.068% kept HG3 GLU- 56 - HG3 ARG+ 84 20.38 +/- 5.74 3.618% * 1.9619% (0.70 0.02 0.02) = 0.861% kept HG2 GLU- 56 - HG3 ARG+ 84 20.63 +/- 5.78 3.824% * 1.6608% (0.60 0.02 0.02) = 0.771% kept HB2 GLU- 50 - HG3 ARG+ 84 18.67 +/- 3.67 2.705% * 2.1443% (0.77 0.02 0.02) = 0.704% kept HG3 MET 126 - HG3 ARG+ 84 21.79 +/- 5.78 3.011% * 1.5571% (0.56 0.02 0.02) = 0.569% kept HA1 GLY 58 - HG3 ARG+ 84 17.73 +/- 4.62 3.227% * 1.0121% (0.36 0.02 0.02) = 0.396% kept HG3 GLU- 107 - HG3 ARG+ 84 22.70 +/- 6.92 2.393% * 0.3961% (0.14 0.02 0.02) = 0.115% kept Distance limit 4.61 A violated in 12 structures by 2.42 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. Peak 3467 (0.28, 1.63, 27.60 ppm): 2 chemical-shift based assignments, quality = 0.818, support = 0.366, residual support = 0.598: T QD2 LEU 23 - HG12 ILE 101 7.30 +/- 2.73 70.500% * 95.2843% (0.82 10.00 0.37 0.61) = 97.971% kept T QG1 VAL 122 - HG12 ILE 101 13.90 +/- 3.95 29.500% * 4.7157% (0.76 10.00 0.02 0.02) = 2.029% kept Distance limit 4.81 A violated in 11 structures by 2.16 A, kept. Peak 3469 (0.28, 1.46, 27.63 ppm): 2 chemical-shift based assignments, quality = 0.234, support = 0.02, residual support = 0.02: QD2 LEU 23 - HG2 PRO 59 9.71 +/- 2.94 58.121% * 51.1109% (0.24 0.02 0.02) = 59.199% kept QG1 VAL 122 - HG2 PRO 59 13.79 +/- 5.72 41.879% * 48.8891% (0.23 0.02 0.02) = 40.801% kept Distance limit 5.08 A violated in 15 structures by 3.24 A, eliminated. Peak unassigned. Peak 3470 (3.99, 0.68, 28.31 ppm): 4 chemical-shift based assignments, quality = 0.796, support = 2.52, residual support = 13.7: T HB THR 95 - HG12 ILE 19 5.89 +/- 3.16 43.572% * 96.1258% (0.80 10.00 2.58 14.07) = 97.330% kept HA THR 38 - HG12 ILE 19 8.10 +/- 3.83 38.322% * 2.3812% (0.62 1.00 0.64 0.34) = 2.120% kept HA1 GLY 92 - HG12 ILE 19 10.52 +/- 3.34 16.148% * 1.4610% (0.86 1.00 0.28 0.02) = 0.548% kept HA VAL 13 - HG12 ILE 19 14.08 +/- 2.70 1.957% * 0.0320% (0.27 1.00 0.02 0.02) = 0.001% Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 3471 (4.87, 0.68, 28.31 ppm): 3 chemical-shift based assignments, quality = 0.824, support = 5.72, residual support = 107.7: O HA ILE 19 - HG12 ILE 19 3.08 +/- 0.67 75.197% * 96.3909% (0.83 10.0 5.77 108.96) = 98.828% kept HA THR 96 - HG12 ILE 19 7.01 +/- 2.75 24.256% * 3.5417% (0.33 1.0 1.87 0.51) = 1.171% kept HA ASP- 115 - HG12 ILE 19 19.17 +/- 3.70 0.547% * 0.0674% (0.58 1.0 0.02 0.02) = 0.001% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 3472 (0.92, 0.73, 28.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3473 (1.39, 0.73, 28.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3475 (4.17, 1.38, 28.44 ppm): 6 chemical-shift based assignments, quality = 0.651, support = 2.47, residual support = 13.6: HA VAL 73 - HG13 ILE 68 4.73 +/- 1.70 59.485% * 82.2093% (0.65 2.56 14.22) = 95.877% kept HA VAL 105 - HG13 ILE 68 17.98 +/- 7.83 10.703% * 14.1033% (0.65 0.44 0.02) = 2.960% kept HB THR 106 - HG13 ILE 68 18.07 +/- 8.55 22.511% * 2.4977% (0.65 0.08 0.02) = 1.102% kept HB3 SER 49 - HG13 ILE 68 16.67 +/- 4.92 3.158% * 0.6992% (0.71 0.02 0.02) = 0.043% HA VAL 87 - HG13 ILE 68 19.31 +/- 4.28 1.685% * 0.3607% (0.37 0.02 0.02) = 0.012% HB2 SER 88 - HG13 ILE 68 19.62 +/- 5.15 2.459% * 0.1298% (0.13 0.02 0.02) = 0.006% Distance limit 5.29 A violated in 0 structures by 0.01 A, kept. Peak 3476 (4.48, 1.39, 28.01 ppm): 18 chemical-shift based assignments, quality = 0.782, support = 5.96, residual support = 88.0: O HA ILE 100 - HG13 ILE 100 3.58 +/- 0.43 48.962% * 99.2552% (0.78 10.0 5.96 88.06) = 99.952% kept HA GLN 102 - HG13 ILE 100 7.69 +/- 1.22 8.202% * 0.0993% (0.78 1.0 0.02 0.02) = 0.017% HA SER 77 - HG13 ILE 100 18.90 +/- 6.18 11.150% * 0.0566% (0.45 1.0 0.02 0.02) = 0.013% HA SER 77 - HG13 ILE 68 10.87 +/- 3.08 8.043% * 0.0207% (0.16 1.0 0.02 0.02) = 0.003% HA GLU- 50 - HG13 ILE 100 12.21 +/- 3.54 2.906% * 0.0442% (0.35 1.0 0.02 0.02) = 0.003% HA CYS 123 - HG13 ILE 68 12.10 +/- 2.69 4.408% * 0.0207% (0.16 1.0 0.02 0.02) = 0.002% HA GLN 102 - HG13 ILE 68 17.38 +/- 6.41 2.163% * 0.0364% (0.29 1.0 0.02 0.02) = 0.002% HA LYS+ 32 - HG13 ILE 100 18.60 +/- 3.28 0.722% * 0.1038% (0.82 1.0 0.02 0.02) = 0.002% HA LYS+ 32 - HG13 ILE 68 19.30 +/- 6.71 1.815% * 0.0380% (0.30 1.0 0.02 0.02) = 0.001% HA ILE 100 - HG13 ILE 68 16.58 +/- 5.94 1.857% * 0.0364% (0.29 1.0 0.02 0.02) = 0.001% HA MET 126 - HG13 ILE 68 17.36 +/- 3.85 1.061% * 0.0393% (0.31 1.0 0.02 0.02) = 0.001% HA MET 118 - HG13 ILE 68 14.83 +/- 4.28 3.986% * 0.0098% (0.08 1.0 0.02 0.02) = 0.001% HA GLU- 50 - HG13 ILE 68 16.91 +/- 4.70 2.093% * 0.0162% (0.13 1.0 0.02 0.02) = 0.001% HA CYS 123 - HG13 ILE 100 22.24 +/- 6.00 0.464% * 0.0566% (0.45 1.0 0.02 0.02) = 0.001% HA MET 126 - HG13 ILE 100 27.96 +/- 6.78 0.229% * 0.1073% (0.85 1.0 0.02 0.02) = 0.001% HB THR 79 - HG13 ILE 100 19.84 +/- 4.94 0.572% * 0.0239% (0.19 1.0 0.02 0.02) = 0.000% HB THR 79 - HG13 ILE 68 14.53 +/- 3.10 1.086% * 0.0088% (0.07 1.0 0.02 0.02) = 0.000% HA MET 118 - HG13 ILE 100 22.71 +/- 5.14 0.281% * 0.0268% (0.21 1.0 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 3477 (3.29, 1.68, 27.61 ppm): 2 chemical-shift based assignments, quality = 0.746, support = 0.02, residual support = 0.02: HD3 ARG+ 53 - HG3 ARG+ 84 18.94 +/- 5.06 50.541% * 51.1665% (0.76 0.02 0.02) = 51.707% kept HE3 LYS+ 63 - HG3 ARG+ 84 19.45 +/- 5.85 49.459% * 48.8335% (0.73 0.02 0.02) = 48.293% kept Distance limit 4.69 A violated in 20 structures by 10.53 A, eliminated. Peak unassigned. Peak 3478 (3.14, 1.77, 27.51 ppm): 7 chemical-shift based assignments, quality = 0.475, support = 1.86, residual support = 38.3: O T HD2 ARG+ 53 - HG3 ARG+ 53 2.59 +/- 0.28 69.461% * 95.2145% (0.48 10.0 10.00 1.88 38.75) = 98.839% kept T HA1 GLY 58 - HG3 ARG+ 53 7.57 +/- 2.99 17.919% * 4.3026% (0.16 1.0 10.00 0.26 0.02) = 1.152% kept HB3 ASP- 25 - HG3 ARG+ 53 11.41 +/- 4.98 9.285% * 0.0202% (0.10 1.0 1.00 0.02 0.02) = 0.003% HE3 LYS+ 117 - HG3 ARG+ 53 23.52 +/- 7.86 1.428% * 0.1176% (0.59 1.0 1.00 0.02 0.02) = 0.003% HE3 LYS+ 72 - HG3 ARG+ 53 22.06 +/- 6.56 0.738% * 0.1137% (0.57 1.0 1.00 0.02 0.02) = 0.001% HE3 LYS+ 108 - HG3 ARG+ 53 22.18 +/- 5.95 0.595% * 0.1176% (0.59 1.0 1.00 0.02 0.02) = 0.001% HB3 HIS+ 98 - HG3 ARG+ 53 16.64 +/- 4.18 0.574% * 0.1137% (0.57 1.0 1.00 0.02 0.02) = 0.001% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 3479 (3.13, 1.56, 27.31 ppm): 7 chemical-shift based assignments, quality = 0.203, support = 0.02, residual support = 0.02: HB3 HIS+ 98 - HG LEU 17 12.27 +/- 3.59 26.669% * 16.1769% (0.19 0.02 0.02) = 29.215% kept HE3 LYS+ 117 - HG LEU 17 18.82 +/- 8.81 16.633% * 20.4283% (0.24 0.02 0.02) = 23.009% kept HE3 LYS+ 72 - HG LEU 17 19.84 +/- 8.15 14.164% * 20.0238% (0.24 0.02 0.02) = 19.207% kept HE3 LYS+ 108 - HG LEU 17 22.88 +/- 6.58 8.455% * 20.4283% (0.24 0.02 0.02) = 11.697% kept HD2 ARG+ 53 - HG LEU 17 19.33 +/- 3.53 9.558% * 12.8389% (0.15 0.02 0.02) = 8.310% kept HA1 GLY 58 - HG LEU 17 17.47 +/- 4.93 16.021% * 5.3912% (0.06 0.02 0.02) = 5.849% kept HB3 ASP- 25 - HG LEU 17 19.73 +/- 4.21 8.500% * 4.7127% (0.06 0.02 0.02) = 2.713% kept Distance limit 5.05 A violated in 18 structures by 4.73 A, eliminated. Peak unassigned. Peak 3480 (4.55, 1.56, 27.31 ppm): 5 chemical-shift based assignments, quality = 0.248, support = 5.81, residual support = 122.4: O HA LEU 17 - HG LEU 17 3.34 +/- 0.58 80.896% * 99.7997% (0.25 10.0 5.81 122.45) = 99.994% kept HB THR 46 - HG LEU 17 13.00 +/- 4.57 11.404% * 0.0176% (0.04 1.0 0.02 0.02) = 0.002% HA LYS+ 78 - HG LEU 17 14.68 +/- 5.14 6.255% * 0.0251% (0.06 1.0 0.02 0.02) = 0.002% HA LYS+ 55 - HG LEU 17 20.87 +/- 5.33 0.754% * 0.0770% (0.19 1.0 0.02 0.02) = 0.001% HA ALA 103 - HG LEU 17 22.53 +/- 5.02 0.691% * 0.0806% (0.20 1.0 0.02 0.02) = 0.001% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 3481 (4.85, 2.04, 27.63 ppm): 10 chemical-shift based assignments, quality = 0.369, support = 2.93, residual support = 14.8: HA ASP- 115 - HG2 PRO 116 4.86 +/- 0.21 45.900% * 91.4396% (0.37 2.94 14.85) = 99.319% kept HA THR 96 - HG3 PRO 86 16.74 +/- 4.23 2.306% * 6.5129% (0.27 0.29 0.02) = 0.355% kept HA THR 96 - HG2 PRO 116 19.10 +/- 6.48 7.251% * 0.7144% (0.43 0.02 0.02) = 0.123% kept HA ASP- 115 - HG3 PRO 86 20.17 +/- 6.34 7.249% * 0.3950% (0.24 0.02 0.02) = 0.068% HA ASP- 115 - HG2 PRO 112 8.47 +/- 1.36 10.265% * 0.2636% (0.16 0.02 0.02) = 0.064% HA ASP- 115 - HG3 PRO 112 8.36 +/- 1.96 14.329% * 0.1013% (0.06 0.02 0.02) = 0.034% HA THR 96 - HG2 PRO 112 16.66 +/- 4.16 2.315% * 0.3032% (0.18 0.02 0.02) = 0.017% HA ASP- 115 - HG2 PRO 86 20.24 +/- 6.26 5.693% * 0.0714% (0.04 0.02 0.02) = 0.010% HA THR 96 - HG3 PRO 112 16.66 +/- 4.33 2.363% * 0.1165% (0.07 0.02 0.02) = 0.007% HA THR 96 - HG2 PRO 86 16.71 +/- 4.11 2.328% * 0.0821% (0.05 0.02 0.02) = 0.005% Distance limit 5.11 A violated in 0 structures by 0.02 A, kept. Peak 3482 (3.50, 0.81, 27.87 ppm): 3 chemical-shift based assignments, quality = 0.562, support = 0.02, residual support = 0.02: HA1 GLY 30 - QD2 LEU 67 11.67 +/- 4.55 38.454% * 64.2726% (0.72 0.02 0.02) = 68.300% kept HA LYS+ 44 - QD2 LEU 67 11.30 +/- 2.92 36.442% * 22.0705% (0.25 0.02 0.02) = 22.226% kept HA1 GLY 26 - QD2 LEU 67 15.31 +/- 5.65 25.104% * 13.6569% (0.15 0.02 0.02) = 9.474% kept Distance limit 5.18 A violated in 16 structures by 3.59 A, eliminated. Peak unassigned. Peak 3483 (5.57, 0.81, 27.87 ppm): 1 chemical-shift based assignment, quality = 0.959, support = 4.9, residual support = 87.9: HA LEU 67 - QD2 LEU 67 3.52 +/- 0.56 100.000% *100.0000% (0.96 4.90 87.85) = 100.000% kept Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 3484 (7.05, 0.81, 27.87 ppm): 2 chemical-shift based assignments, quality = 0.935, support = 0.937, residual support = 3.15: QD TYR 83 - QD2 LEU 67 4.76 +/- 1.65 70.647% * 68.5024% (0.99 0.98 3.31) = 83.960% kept QE PHE 21 - QD2 LEU 67 8.65 +/- 2.99 29.353% * 31.4976% (0.64 0.70 2.33) = 16.040% kept Distance limit 5.15 A violated in 3 structures by 0.40 A, kept. Peak 3485 (7.93, 0.81, 27.87 ppm): 1 chemical-shift based assignment, quality = 0.373, support = 0.335, residual support = 0.335: HN LYS+ 72 - QD2 LEU 67 7.37 +/- 0.99 100.000% *100.0000% (0.37 0.33 0.33) = 100.000% kept Distance limit 5.43 A violated in 13 structures by 1.94 A, kept. Not enough total support, support cutoff is 0.48 Peak unassigned. Peak 3486 (8.27, 0.81, 27.87 ppm): 8 chemical-shift based assignments, quality = 0.208, support = 4.97, residual support = 85.9: HN LEU 67 - QD2 LEU 67 3.23 +/- 1.12 62.595% * 82.4465% (0.20 5.08 87.85) = 97.825% kept HN ASN 89 - QD2 LEU 67 13.34 +/- 3.97 7.267% * 7.7360% (0.76 0.12 0.02) = 1.066% kept HN THR 106 - QD2 LEU 67 15.34 +/- 5.43 6.690% * 5.4798% (0.72 0.09 0.02) = 0.695% kept HN GLN 16 - QD2 LEU 67 13.40 +/- 4.54 7.273% * 1.6266% (0.98 0.02 0.28) = 0.224% kept HN ASP- 115 - QD2 LEU 67 10.84 +/- 3.34 3.933% * 1.3141% (0.80 0.02 0.02) = 0.098% HN LYS+ 81 - QD2 LEU 67 9.33 +/- 2.37 8.346% * 0.3248% (0.20 0.02 0.02) = 0.051% HN ASP- 28 - QD2 LEU 67 13.72 +/- 4.38 2.304% * 0.6159% (0.37 0.02 0.02) = 0.027% HN GLU- 12 - QD2 LEU 67 16.73 +/- 4.61 1.592% * 0.4563% (0.28 0.02 0.02) = 0.014% Distance limit 5.49 A violated in 0 structures by 0.00 A, kept. Peak 3487 (4.18, 0.93, 28.37 ppm): 6 chemical-shift based assignments, quality = 0.887, support = 4.5, residual support = 12.9: T HA VAL 73 - HG12 ILE 68 3.91 +/- 2.20 60.462% * 74.2847% (0.93 10.00 4.85 14.22) = 90.427% kept T HA VAL 105 - HG12 ILE 68 17.73 +/- 7.88 19.234% * 23.1514% (0.46 10.00 1.27 0.02) = 8.965% kept HB THR 106 - HG12 ILE 68 17.98 +/- 8.20 16.633% * 1.7489% (0.46 1.00 0.96 0.02) = 0.586% kept T HB3 SER 49 - HG12 ILE 68 16.85 +/- 4.54 1.526% * 0.6651% (0.84 10.00 0.02 0.02) = 0.020% T HA VAL 87 - HG12 ILE 68 19.22 +/- 3.96 0.610% * 0.1313% (0.16 10.00 0.02 0.02) = 0.002% HA ASP- 82 - HG12 ILE 68 14.16 +/- 2.94 1.535% * 0.0187% (0.23 1.00 0.02 0.02) = 0.001% Distance limit 5.04 A violated in 0 structures by 0.04 A, kept. Peak 3488 (8.87, 0.93, 28.37 ppm): 2 chemical-shift based assignments, quality = 0.844, support = 6.98, residual support = 115.0: HN ILE 68 - HG12 ILE 68 4.09 +/- 0.74 97.778% * 99.7447% (0.84 6.98 115.00) = 99.994% kept HN ASP- 36 - HG12 ILE 68 20.71 +/- 5.76 2.222% * 0.2553% (0.75 0.02 0.02) = 0.006% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 3489 (8.87, 1.38, 28.37 ppm): 2 chemical-shift based assignments, quality = 0.808, support = 6.56, residual support = 115.0: HN ILE 68 - HG13 ILE 68 3.98 +/- 0.60 97.717% * 99.7287% (0.81 6.56 115.00) = 99.994% kept HN ASP- 36 - HG13 ILE 68 20.61 +/- 5.91 2.283% * 0.2713% (0.72 0.02 0.02) = 0.006% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 3490 (9.25, 1.40, 27.95 ppm): 2 chemical-shift based assignments, quality = 0.908, support = 5.29, residual support = 88.1: HN ILE 100 - HG13 ILE 100 3.80 +/- 0.47 93.872% * 99.9272% (0.91 5.29 88.06) = 99.995% kept HN ILE 100 - HG13 ILE 68 15.98 +/- 5.53 6.128% * 0.0728% (0.17 0.02 0.02) = 0.005% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 3491 (7.89, 1.63, 26.98 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3492 (9.09, 1.78, 27.37 ppm): 2 chemical-shift based assignments, quality = 0.602, support = 6.42, residual support = 40.9: HN GLU- 54 - HG3 ARG+ 53 2.67 +/- 1.08 98.224% * 99.6286% (0.60 6.42 40.93) = 99.993% kept HN LYS+ 66 - HG3 ARG+ 53 15.09 +/- 4.75 1.776% * 0.3714% (0.72 0.02 0.02) = 0.007% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 3494 (7.33, 1.77, 27.63 ppm): 7 chemical-shift based assignments, quality = 0.291, support = 1.04, residual support = 2.53: HZ2 TRP 51 - HG3 ARG+ 53 8.16 +/- 4.16 34.351% * 90.8585% (0.29 1.07 2.61) = 96.835% kept HN VAL 47 - HG3 ARG+ 53 11.29 +/- 3.33 15.314% * 1.8054% (0.31 0.02 0.02) = 0.858% kept HN ARG+ 84 - HG3 ARG+ 53 18.15 +/- 5.83 13.991% * 1.7540% (0.30 0.02 0.02) = 0.761% kept HZ PHE 34 - HG3 ARG+ 53 15.19 +/- 4.27 11.299% * 1.6965% (0.29 0.02 0.02) = 0.595% kept QE PHE 34 - HG3 ARG+ 53 13.88 +/- 3.70 10.155% * 1.6965% (0.29 0.02 0.02) = 0.535% kept QD PHE 34 - HG3 ARG+ 53 15.18 +/- 3.68 5.633% * 1.8874% (0.32 0.02 0.02) = 0.330% kept HN ILE 48 - HG3 ARG+ 53 11.02 +/- 2.77 9.256% * 0.3018% (0.05 0.02 0.02) = 0.087% Distance limit 4.98 A violated in 0 structures by 0.33 A, kept. Peak 3495 (7.33, 1.66, 27.63 ppm): 14 chemical-shift based assignments, quality = 0.632, support = 2.24, residual support = 19.5: HN ARG+ 84 - HG3 ARG+ 84 2.73 +/- 0.83 57.014% * 66.9959% (0.63 2.34 20.69) = 94.052% kept QE PHE 34 - HG3 ARG+ 84 11.87 +/- 3.77 12.545% * 15.6933% (0.61 0.57 0.02) = 4.848% kept HZ PHE 34 - HG3 ARG+ 84 13.72 +/- 4.12 2.485% * 12.1211% (0.61 0.44 0.02) = 0.742% kept QD PHE 34 - HG3 ARG+ 84 11.93 +/- 3.69 3.927% * 2.4457% (0.68 0.08 0.02) = 0.237% kept HZ2 TRP 51 - HG12 ILE 101 9.07 +/- 4.16 10.257% * 0.2355% (0.26 0.02 1.27) = 0.059% HN VAL 47 - HG12 ILE 101 11.52 +/- 3.18 2.180% * 0.2506% (0.28 0.02 0.02) = 0.013% HN VAL 47 - HG3 ARG+ 84 15.54 +/- 4.04 0.869% * 0.5884% (0.65 0.02 0.02) = 0.013% HN ARG+ 84 - HG12 ILE 101 17.14 +/- 5.76 1.257% * 0.2434% (0.27 0.02 0.02) = 0.008% HZ2 TRP 51 - HG3 ARG+ 84 18.71 +/- 4.48 0.443% * 0.5529% (0.61 0.02 0.02) = 0.006% QE PHE 34 - HG12 ILE 101 13.30 +/- 2.39 1.034% * 0.2355% (0.26 0.02 0.02) = 0.006% HN ILE 48 - HG12 ILE 101 10.43 +/- 3.43 5.775% * 0.0419% (0.05 0.02 0.10) = 0.006% HZ PHE 34 - HG12 ILE 101 14.64 +/- 3.13 0.901% * 0.2355% (0.26 0.02 0.02) = 0.005% QD PHE 34 - HG12 ILE 101 14.41 +/- 2.04 0.685% * 0.2620% (0.29 0.02 0.02) = 0.004% HN ILE 48 - HG3 ARG+ 84 16.51 +/- 3.82 0.630% * 0.0984% (0.11 0.02 0.02) = 0.002% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 3496 (9.31, 1.57, 26.98 ppm): 2 chemical-shift based assignments, quality = 0.747, support = 0.02, residual support = 2.31: HN ILE 29 - HG LEU 17 11.95 +/- 3.61 65.330% * 67.0156% (0.84 0.02 2.90) = 79.290% kept HN LEU 23 - HG LEU 17 14.96 +/- 3.71 34.670% * 32.9844% (0.41 0.02 0.02) = 20.710% kept Distance limit 5.24 A violated in 18 structures by 6.16 A, eliminated. Peak unassigned. Peak 3499 (8.50, 1.58, 27.31 ppm): 3 chemical-shift based assignments, quality = 0.106, support = 6.88, residual support = 46.6: HN GLU- 18 - HG LEU 17 4.51 +/- 0.62 75.761% * 86.3235% (0.10 7.11 48.32) = 96.505% kept HN GLU- 10 - HG LEU 17 11.58 +/- 4.31 18.205% * 12.6797% (0.15 0.72 0.38) = 3.406% kept HN LYS+ 113 - HG LEU 17 17.22 +/- 6.42 6.033% * 0.9969% (0.08 0.11 0.02) = 0.089% Distance limit 5.22 A violated in 0 structures by 0.03 A, kept. Peak 3500 (8.98, 1.58, 27.31 ppm): 3 chemical-shift based assignments, quality = 0.113, support = 5.12, residual support = 84.0: HN LEU 17 - HG LEU 17 4.56 +/- 0.45 53.115% * 53.0996% (0.07 6.59 122.45) = 68.086% kept HN ILE 19 - HG LEU 17 6.27 +/- 1.30 28.418% * 45.8177% (0.20 2.02 1.94) = 31.432% kept HN MET 97 - HG LEU 17 8.95 +/- 2.60 18.467% * 1.0827% (0.11 0.09 0.02) = 0.483% kept Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 3501 (9.08, 2.10, 28.93 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3502 (9.08, 2.01, 28.93 ppm): 6 chemical-shift based assignments, quality = 0.749, support = 4.05, residual support = 26.1: O HN GLU- 54 - HB3 GLU- 54 2.80 +/- 0.28 76.086% * 99.8227% (0.75 10.0 4.05 26.09) = 99.993% kept HN LYS+ 66 - HB3 GLU- 45 11.18 +/- 3.62 12.662% * 0.0280% (0.21 1.0 0.02 0.02) = 0.005% HN LYS+ 66 - HB3 GLU- 54 17.71 +/- 5.30 0.827% * 0.1074% (0.81 1.0 0.02 0.02) = 0.001% HN GLU- 54 - HB3 GLU- 45 13.19 +/- 3.65 2.237% * 0.0261% (0.20 1.0 0.02 0.02) = 0.001% HN LYS+ 66 - HB2 GLU- 45 11.48 +/- 3.49 5.386% * 0.0082% (0.06 1.0 0.02 0.02) = 0.001% HN GLU- 54 - HB2 GLU- 45 12.68 +/- 3.71 2.802% * 0.0076% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 3503 (4.25, 2.01, 28.93 ppm): 69 chemical-shift based assignments, quality = 0.732, support = 2.42, residual support = 25.6: O HA GLU- 54 - HB3 GLU- 54 2.82 +/- 0.28 18.912% * 91.8229% (0.75 10.0 2.44 26.09) = 97.375% kept HA ALA 42 - HB3 GLU- 45 5.10 +/- 1.68 9.359% * 1.8782% (0.16 1.0 1.94 4.46) = 0.986% kept HA SER 49 - HB3 GLU- 45 7.95 +/- 2.86 7.226% * 2.0763% (0.14 1.0 2.40 8.37) = 0.841% kept HA ALA 42 - HB2 GLU- 45 5.04 +/- 1.54 7.384% * 0.5722% (0.05 1.0 2.03 4.46) = 0.237% kept HB3 SER 49 - HB3 GLU- 45 8.49 +/- 2.89 4.866% * 0.8232% (0.08 1.0 1.73 8.37) = 0.225% kept HA SER 49 - HB2 GLU- 45 7.74 +/- 2.61 4.521% * 0.7013% (0.04 1.0 2.79 8.37) = 0.178% kept HA GLU- 18 - HB3 GLU- 45 14.41 +/- 3.79 5.825% * 0.2388% (0.13 1.0 0.29 0.02) = 0.078% HB3 SER 49 - HB2 GLU- 45 8.43 +/- 2.74 3.748% * 0.2072% (0.02 1.0 1.50 8.37) = 0.044% HA GLU- 56 - HB3 GLU- 54 7.47 +/- 0.76 1.021% * 0.0820% (0.67 1.0 0.02 0.02) = 0.005% HA GLU- 18 - HB2 GLU- 45 14.27 +/- 3.62 1.030% * 0.0695% (0.04 1.0 0.29 0.02) = 0.004% HA GLU- 109 - HB3 GLU- 45 18.38 +/- 6.80 3.104% * 0.0120% (0.10 1.0 0.02 0.02) = 0.002% HA VAL 65 - HB3 GLU- 45 10.97 +/- 4.15 5.665% * 0.0059% (0.05 1.0 0.02 0.02) = 0.002% HA PRO 59 - HB3 GLU- 54 12.81 +/- 3.44 0.317% * 0.1024% (0.84 1.0 0.02 0.02) = 0.002% HA PRO 52 - HB3 GLU- 54 6.90 +/- 1.09 1.735% * 0.0179% (0.15 1.0 0.02 1.72) = 0.002% HA ALA 11 - HB3 GLU- 54 26.50 +/- 7.28 0.302% * 0.0945% (0.77 1.0 0.02 0.02) = 0.002% HA GLU- 56 - HB3 GLU- 45 12.80 +/- 4.63 1.203% * 0.0214% (0.17 1.0 0.02 0.02) = 0.001% HA ALA 42 - HB3 GLU- 54 16.21 +/- 5.19 0.265% * 0.0743% (0.61 1.0 0.02 0.02) = 0.001% HA PRO 59 - HB3 GLU- 45 11.58 +/- 3.10 0.714% * 0.0267% (0.22 1.0 0.02 0.02) = 0.001% HA GLU- 64 - HB3 GLU- 45 10.45 +/- 4.26 1.461% * 0.0130% (0.11 1.0 0.02 0.02) = 0.001% HA ARG+ 84 - HB3 GLU- 54 19.97 +/- 6.43 1.057% * 0.0179% (0.15 1.0 0.02 0.02) = 0.001% HA SER 49 - HB3 GLU- 54 12.69 +/- 2.08 0.276% * 0.0662% (0.54 1.0 0.02 0.02) = 0.001% HA GLU- 10 - HB3 GLU- 54 26.12 +/- 7.37 0.189% * 0.0918% (0.75 1.0 0.02 0.02) = 0.001% HA LYS+ 108 - HB3 GLU- 45 18.81 +/- 6.70 0.668% * 0.0240% (0.20 1.0 0.02 0.02) = 0.001% HA ASN 76 - HB3 GLU- 54 21.07 +/- 6.99 0.151% * 0.0888% (0.72 1.0 0.02 0.02) = 0.001% HA GLU- 64 - HB3 GLU- 54 16.83 +/- 4.98 0.243% * 0.0498% (0.41 1.0 0.02 0.02) = 0.001% HA GLU- 56 - HB2 GLU- 45 12.34 +/- 4.57 1.858% * 0.0062% (0.05 1.0 0.02 0.02) = 0.001% HA LYS+ 108 - HB3 GLU- 54 23.38 +/- 5.93 0.108% * 0.0918% (0.75 1.0 0.02 0.02) = 0.001% HA VAL 65 - HB3 GLU- 54 17.67 +/- 5.63 0.424% * 0.0228% (0.19 1.0 0.02 0.02) = 0.001% HA ASN 119 - HB3 GLU- 54 22.73 +/- 6.94 0.108% * 0.0855% (0.70 1.0 0.02 0.02) = 0.001% HA GLU- 107 - HB3 GLU- 54 24.44 +/- 6.31 0.104% * 0.0855% (0.70 1.0 0.02 0.02) = 0.000% HA ASN 76 - HB3 GLU- 45 16.08 +/- 3.92 0.363% * 0.0232% (0.19 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HB3 GLU- 54 13.85 +/- 1.93 0.208% * 0.0365% (0.30 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HB3 GLU- 54 11.73 +/- 2.76 0.409% * 0.0179% (0.15 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HB3 GLU- 45 14.47 +/- 4.21 0.299% * 0.0240% (0.20 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HB2 GLU- 45 10.53 +/- 4.51 1.822% * 0.0038% (0.03 1.0 0.02 0.02) = 0.000% HA PRO 52 - HB3 GLU- 45 11.23 +/- 3.42 1.468% * 0.0047% (0.04 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HB3 GLU- 54 20.33 +/- 6.40 0.127% * 0.0539% (0.44 1.0 0.02 0.02) = 0.000% HA PRO 59 - HB2 GLU- 45 11.47 +/- 2.99 0.735% * 0.0078% (0.06 1.0 0.02 0.02) = 0.000% HA GLU- 18 - HB3 GLU- 54 20.98 +/- 4.28 0.084% * 0.0621% (0.51 1.0 0.02 0.02) = 0.000% HA GLU- 12 - HB3 GLU- 54 26.80 +/- 6.99 0.249% * 0.0203% (0.17 1.0 0.02 0.02) = 0.000% HA GLU- 109 - HB2 GLU- 45 18.61 +/- 6.73 1.262% * 0.0035% (0.03 1.0 0.02 0.02) = 0.000% HA SER 85 - HB3 GLU- 54 21.20 +/- 6.80 0.216% * 0.0179% (0.15 1.0 0.02 0.02) = 0.000% HA GLU- 109 - HB3 GLU- 54 23.69 +/- 6.08 0.083% * 0.0459% (0.37 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HB2 GLU- 45 18.93 +/- 6.59 0.505% * 0.0070% (0.06 1.0 0.02 0.02) = 0.000% HA ASN 76 - HB2 GLU- 45 16.11 +/- 3.86 0.462% * 0.0067% (0.06 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HB3 GLU- 45 11.15 +/- 2.86 0.665% * 0.0047% (0.04 1.0 0.02 0.02) = 0.000% HA ASN 119 - HB3 GLU- 45 17.68 +/- 5.56 0.124% * 0.0223% (0.18 1.0 0.02 0.02) = 0.000% HA GLU- 107 - HB3 GLU- 45 20.49 +/- 6.31 0.121% * 0.0223% (0.18 1.0 0.02 0.02) = 0.000% HA PRO 52 - HB2 GLU- 45 10.62 +/- 3.55 1.987% * 0.0014% (0.01 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HB2 GLU- 45 13.94 +/- 4.31 0.370% * 0.0070% (0.06 1.0 0.02 0.02) = 0.000% HA VAL 65 - HB2 GLU- 45 11.22 +/- 4.09 1.470% * 0.0017% (0.01 1.0 0.02 0.02) = 0.000% HA ALA 11 - HB3 GLU- 45 21.57 +/- 5.67 0.088% * 0.0247% (0.20 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HB3 GLU- 45 15.19 +/- 2.76 0.140% * 0.0141% (0.11 1.0 0.02 0.02) = 0.000% HA GLU- 10 - HB3 GLU- 45 21.31 +/- 6.24 0.082% * 0.0240% (0.20 1.0 0.02 0.02) = 0.000% HA SER 85 - HB3 GLU- 45 15.90 +/- 5.08 0.399% * 0.0047% (0.04 1.0 0.02 0.02) = 0.000% HA ASN 119 - HB2 GLU- 45 17.79 +/- 5.51 0.158% * 0.0065% (0.05 1.0 0.02 0.02) = 0.000% HA VAL 94 - HB3 GLU- 45 16.78 +/- 3.47 0.220% * 0.0041% (0.03 1.0 0.02 0.02) = 0.000% HA VAL 94 - HB3 GLU- 54 22.42 +/- 4.02 0.055% * 0.0158% (0.13 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HB3 GLU- 45 15.46 +/- 3.64 0.168% * 0.0047% (0.04 1.0 0.02 0.02) = 0.000% HA GLU- 10 - HB2 GLU- 45 20.97 +/- 6.35 0.100% * 0.0070% (0.06 1.0 0.02 0.02) = 0.000% HA GLU- 107 - HB2 GLU- 45 20.60 +/- 6.41 0.106% * 0.0065% (0.05 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HB2 GLU- 45 11.02 +/- 2.62 0.465% * 0.0014% (0.01 1.0 0.02 0.02) = 0.000% HA ALA 11 - HB2 GLU- 45 21.27 +/- 5.83 0.087% * 0.0072% (0.06 1.0 0.02 0.02) = 0.000% HA SER 85 - HB2 GLU- 45 15.81 +/- 5.13 0.445% * 0.0014% (0.01 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HB2 GLU- 45 15.36 +/- 2.59 0.146% * 0.0041% (0.03 1.0 0.02 0.02) = 0.000% HA GLU- 12 - HB3 GLU- 45 21.67 +/- 4.81 0.060% * 0.0053% (0.04 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HB2 GLU- 45 15.43 +/- 3.46 0.192% * 0.0014% (0.01 1.0 0.02 0.02) = 0.000% HA VAL 94 - HB2 GLU- 45 16.73 +/- 3.25 0.144% * 0.0012% (0.01 1.0 0.02 0.02) = 0.000% HA GLU- 12 - HB2 GLU- 45 21.34 +/- 5.10 0.067% * 0.0015% (0.01 1.0 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 3504 (4.25, 2.10, 28.93 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3505 (8.35, 2.39, 29.25 ppm): 6 chemical-shift based assignments, quality = 0.353, support = 3.71, residual support = 26.1: O HN GLU- 50 - HB3 GLU- 50 2.77 +/- 0.54 89.697% * 99.2407% (0.35 10.0 3.71 26.12) = 99.982% kept HN LYS+ 108 - HB3 GLU- 50 17.37 +/- 5.78 2.976% * 0.1929% (0.69 1.0 0.02 0.02) = 0.006% HN ALA 103 - HB3 GLU- 50 13.64 +/- 3.99 2.428% * 0.2021% (0.72 1.0 0.02 0.02) = 0.006% HN GLU- 109 - HB3 GLU- 50 17.18 +/- 5.38 2.267% * 0.1968% (0.70 1.0 0.02 0.02) = 0.005% HN GLY 114 - HB3 GLU- 50 17.47 +/- 6.48 2.215% * 0.0276% (0.10 1.0 0.02 0.02) = 0.001% HN GLY 71 - HB3 GLU- 50 20.32 +/- 4.39 0.417% * 0.1400% (0.50 1.0 0.02 0.02) = 0.001% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 3506 (7.13, 3.20, 30.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3507 (8.46, 3.20, 30.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3508 (1.57, 1.58, 30.00 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3509 (2.88, 1.58, 30.00 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3510 (4.21, 1.90, 30.28 ppm): 32 chemical-shift based assignments, quality = 0.312, support = 0.02, residual support = 0.02: T HA GLU- 12 - HB2 GLU- 10 7.99 +/- 0.88 8.505% * 11.7830% (0.15 10.00 0.02 0.02) = 29.770% kept T HA ASP- 82 - HB2 GLU- 75 10.04 +/- 3.10 8.547% * 4.5254% (0.06 10.00 0.02 0.02) = 11.489% kept T HA GLU- 18 - HB2 GLU- 10 11.86 +/- 4.10 6.876% * 4.5116% (0.06 10.00 0.02 0.02) = 9.215% kept HA ASP- 82 - HB3 ARG+ 53 20.59 +/- 7.04 3.909% * 7.4997% (0.97 1.00 0.02 0.02) = 8.708% kept HB3 SER 49 - HD3 LYS+ 63 12.00 +/- 2.79 4.454% * 4.9097% (0.63 1.00 0.02 0.02) = 6.496% kept HB3 SER 49 - HB3 ARG+ 53 12.17 +/- 2.23 2.824% * 5.1846% (0.67 1.00 0.02 0.02) = 4.348% kept T HA ASP- 82 - HB2 GLU- 10 19.60 +/- 5.57 0.835% * 16.2268% (0.21 10.00 0.02 0.02) = 4.027% kept HA ASP- 82 - HD3 LYS+ 63 19.52 +/- 5.35 1.620% * 7.1020% (0.92 1.00 0.02 0.02) = 3.418% kept HA GLU- 109 - HD3 LYS+ 63 17.51 +/- 6.45 3.109% * 2.9197% (0.38 1.00 0.02 0.02) = 2.697% kept HA SER 49 - HD3 LYS+ 63 11.86 +/- 3.12 4.828% * 1.7709% (0.23 1.00 0.02 0.02) = 2.540% kept HA ALA 42 - HD3 LYS+ 63 14.05 +/- 3.94 5.919% * 1.4055% (0.18 1.00 0.02 0.02) = 2.471% kept HA SER 49 - HB3 ARG+ 53 11.10 +/- 2.33 4.303% * 1.8701% (0.24 1.00 0.02 0.02) = 2.390% kept HA GLU- 12 - HB3 ARG+ 53 26.03 +/- 6.40 1.288% * 5.4459% (0.70 1.00 0.02 0.02) = 2.084% kept HA ALA 42 - HB3 ARG+ 53 15.54 +/- 4.93 4.259% * 1.4842% (0.19 1.00 0.02 0.02) = 1.878% kept T HA GLU- 18 - HB2 GLU- 75 13.82 +/- 4.22 3.596% * 1.2582% (0.02 10.00 0.02 0.02) = 1.344% kept T HA GLU- 12 - HB2 GLU- 75 19.15 +/- 5.56 1.322% * 3.2861% (0.04 10.00 0.02 0.02) = 1.291% kept HA GLU- 109 - HB3 ARG+ 53 21.93 +/- 6.24 1.200% * 3.0832% (0.40 1.00 0.02 0.02) = 1.099% kept HA VAL 73 - HD3 LYS+ 63 17.13 +/- 4.55 2.271% * 1.4055% (0.18 1.00 0.02 0.02) = 0.948% kept HA GLU- 12 - HD3 LYS+ 63 26.87 +/- 6.43 0.465% * 5.1571% (0.67 1.00 0.02 0.02) = 0.713% kept HA VAL 73 - HB3 ARG+ 53 20.52 +/- 5.46 1.218% * 1.4842% (0.19 1.00 0.02 0.02) = 0.537% kept HA GLU- 18 - HD3 LYS+ 63 20.47 +/- 4.07 0.752% * 1.9746% (0.26 1.00 0.02 0.02) = 0.441% kept HB3 SER 49 - HB2 GLU- 75 16.15 +/- 3.67 4.439% * 0.3128% (0.04 1.00 0.02 0.02) = 0.413% kept HA GLU- 18 - HB3 ARG+ 53 20.46 +/- 2.99 0.572% * 2.0852% (0.27 1.00 0.02 0.02) = 0.354% kept HA VAL 73 - HB2 GLU- 75 7.63 +/- 0.94 10.054% * 0.0896% (0.01 1.00 0.02 0.02) = 0.267% kept HA ALA 42 - HB2 GLU- 10 18.44 +/- 6.26 2.548% * 0.3211% (0.04 1.00 0.02 0.02) = 0.243% kept HB3 SER 49 - HB2 GLU- 10 24.09 +/- 5.20 0.537% * 1.1218% (0.15 1.00 0.02 0.02) = 0.179% kept HA GLU- 109 - HB2 GLU- 10 26.70 +/- 7.93 0.852% * 0.6671% (0.09 1.00 0.02 0.02) = 0.169% kept HA GLU- 109 - HB2 GLU- 75 15.43 +/- 5.73 2.713% * 0.1860% (0.02 1.00 0.02 0.02) = 0.150% kept HA VAL 73 - HB2 GLU- 10 20.75 +/- 6.74 1.481% * 0.3211% (0.04 1.00 0.02 0.02) = 0.141% kept HA ALA 42 - HB2 GLU- 75 14.17 +/- 3.21 2.380% * 0.0896% (0.01 1.00 0.02 0.02) = 0.063% HA SER 49 - HB2 GLU- 75 15.89 +/- 3.88 1.867% * 0.1128% (0.01 1.00 0.02 0.02) = 0.063% HA SER 49 - HB2 GLU- 10 23.35 +/- 4.76 0.454% * 0.4046% (0.05 1.00 0.02 0.02) = 0.055% Distance limit 3.71 A violated in 14 structures by 1.73 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. Peak 3511 (2.25, 1.90, 30.28 ppm): 76 chemical-shift based assignments, quality = 0.237, support = 2.29, residual support = 17.8: O HG3 GLU- 10 - HB2 GLU- 10 2.66 +/- 0.26 19.289% * 40.1455% (0.18 10.0 2.28 16.68) = 75.470% kept O HG3 GLU- 75 - HB2 GLU- 75 2.81 +/- 0.25 16.259% * 5.5106% (0.02 10.0 3.10 15.64) = 8.732% kept HG3 GLU- 54 - HB3 ARG+ 53 5.43 +/- 1.20 3.669% * 22.5805% (0.81 1.0 2.43 40.93) = 8.075% kept HB3 PRO 52 - HB3 ARG+ 53 5.59 +/- 1.16 2.997% * 9.3208% (0.33 1.0 2.46 9.77) = 2.723% kept HG2 PRO 112 - HD3 LYS+ 63 14.28 +/- 6.21 5.150% * 4.6013% (0.91 1.0 0.44 0.47) = 2.309% kept HG2 PRO 112 - HB2 GLU- 75 8.99 +/- 5.29 7.744% * 1.3443% (0.06 1.0 2.03 4.95) = 1.015% kept HG2 GLU- 64 - HD3 LYS+ 63 7.64 +/- 0.92 1.015% * 4.9175% (0.59 1.0 0.73 21.34) = 0.487% kept HG3 GLU- 64 - HD3 LYS+ 63 7.10 +/- 1.10 1.270% * 3.3627% (0.30 1.0 0.96 21.34) = 0.416% kept HA1 GLY 58 - HB3 ARG+ 53 9.13 +/- 2.50 1.343% * 3.1345% (0.42 1.0 0.65 0.02) = 0.410% kept HA1 GLY 58 - HD3 LYS+ 63 11.51 +/- 2.73 2.083% * 0.5239% (0.40 1.0 0.11 0.02) = 0.106% kept HG2 GLU- 56 - HD3 LYS+ 63 14.44 +/- 5.34 2.184% * 0.1825% (0.80 1.0 0.02 0.02) = 0.039% HB VAL 80 - HD3 LYS+ 63 16.68 +/- 5.92 2.625% * 0.1024% (0.45 1.0 0.02 0.02) = 0.026% HG2 GLU- 64 - HB3 ARG+ 53 16.10 +/- 4.63 1.234% * 0.1420% (0.62 1.0 0.02 0.02) = 0.017% HG3 GLU- 56 - HB3 ARG+ 53 8.63 +/- 2.27 1.030% * 0.1698% (0.74 1.0 0.02 0.02) = 0.017% HG2 GLU- 56 - HB3 ARG+ 53 8.40 +/- 2.00 0.894% * 0.1927% (0.84 1.0 0.02 0.02) = 0.017% HG3 GLU- 107 - HB3 ARG+ 53 22.95 +/- 7.15 0.834% * 0.1992% (0.87 1.0 0.02 0.02) = 0.016% HG2 PRO 112 - HB3 ARG+ 53 18.42 +/- 6.65 0.687% * 0.2198% (0.96 1.0 0.02 0.02) = 0.015% HB3 PRO 112 - HB3 ARG+ 53 19.45 +/- 7.06 1.992% * 0.0670% (0.29 1.0 0.02 0.02) = 0.013% HG3 GLU- 56 - HD3 LYS+ 63 14.57 +/- 5.31 0.808% * 0.1608% (0.70 1.0 0.02 0.02) = 0.013% HG3 GLU- 109 - HD3 LYS+ 63 17.90 +/- 6.45 1.511% * 0.0649% (0.28 1.0 0.02 0.02) = 0.010% HB3 PRO 112 - HD3 LYS+ 63 14.77 +/- 6.98 1.294% * 0.0634% (0.28 1.0 0.02 0.47) = 0.008% HB3 LYS+ 117 - HD3 LYS+ 63 18.72 +/- 8.72 0.903% * 0.0865% (0.38 1.0 0.02 3.15) = 0.008% HB3 ASN 15 - HB2 GLU- 10 9.07 +/- 3.23 1.575% * 0.0455% (0.20 1.0 0.02 0.02) = 0.007% HB3 PRO 35 - HB2 GLU- 10 13.26 +/- 5.71 1.261% * 0.0440% (0.19 1.0 0.02 0.02) = 0.005% HB VAL 80 - HB3 ARG+ 53 18.27 +/- 6.76 0.383% * 0.1081% (0.47 1.0 0.02 0.02) = 0.004% HG3 GLU- 64 - HB3 ARG+ 53 15.52 +/- 4.20 0.468% * 0.0737% (0.32 1.0 0.02 0.02) = 0.003% HG3 GLN 102 - HD3 LYS+ 63 13.51 +/- 5.47 0.734% * 0.0468% (0.20 1.0 0.02 0.02) = 0.003% HB3 LYS+ 117 - HB3 ARG+ 53 24.22 +/- 7.92 0.356% * 0.0913% (0.40 1.0 0.02 0.02) = 0.003% HG3 GLU- 54 - HD3 LYS+ 63 17.43 +/- 4.87 0.179% * 0.1757% (0.77 1.0 0.02 0.02) = 0.003% HG3 GLN 102 - HB3 ARG+ 53 15.60 +/- 4.99 0.631% * 0.0495% (0.22 1.0 0.02 0.02) = 0.003% HG3 GLU- 107 - HD3 LYS+ 63 19.42 +/- 6.39 0.153% * 0.1887% (0.82 1.0 0.02 0.02) = 0.003% HB3 PRO 112 - HB2 GLU- 75 10.02 +/- 4.95 6.315% * 0.0040% (0.02 1.0 0.02 4.95) = 0.002% HB3 PRO 52 - HD3 LYS+ 63 14.80 +/- 4.37 0.329% * 0.0718% (0.31 1.0 0.02 0.02) = 0.002% HB3 ASN 15 - HD3 LYS+ 63 23.24 +/- 6.28 0.116% * 0.1990% (0.87 1.0 0.02 0.02) = 0.002% HG3 GLU- 75 - HB3 ARG+ 53 19.45 +/- 5.79 0.225% * 0.0913% (0.40 1.0 0.02 0.02) = 0.002% HB3 PRO 35 - HD3 LYS+ 63 22.63 +/- 4.78 0.062% * 0.1924% (0.84 1.0 0.02 0.02) = 0.001% HG2 GLU- 56 - HB2 GLU- 75 19.78 +/- 6.56 0.926% * 0.0116% (0.05 1.0 0.02 0.02) = 0.001% HB3 PRO 35 - HB3 ARG+ 53 23.33 +/- 5.04 0.052% * 0.2032% (0.89 1.0 0.02 0.02) = 0.001% HG2 GLU- 64 - HB2 GLU- 75 13.89 +/- 4.64 1.181% * 0.0086% (0.04 1.0 0.02 0.02) = 0.001% HG3 GLU- 75 - HD3 LYS+ 63 16.94 +/- 4.64 0.115% * 0.0865% (0.38 1.0 0.02 0.02) = 0.001% HG3 GLU- 18 - HB2 GLU- 10 12.21 +/- 4.82 1.175% * 0.0074% (0.03 1.0 0.02 0.02) = 0.001% HG3 GLU- 56 - HB2 GLU- 75 19.70 +/- 6.48 0.770% * 0.0102% (0.04 1.0 0.02 0.02) = 0.001% HG3 GLU- 10 - HB3 ARG+ 53 25.53 +/- 6.41 0.038% * 0.1855% (0.81 1.0 0.02 0.02) = 0.001% HB3 ASN 15 - HB3 ARG+ 53 23.80 +/- 4.18 0.033% * 0.2101% (0.92 1.0 0.02 0.02) = 0.001% HA1 GLY 58 - HB2 GLU- 75 14.97 +/- 5.80 1.152% * 0.0058% (0.03 1.0 0.02 0.96) = 0.001% HG3 GLU- 10 - HD3 LYS+ 63 26.67 +/- 6.80 0.036% * 0.1757% (0.77 1.0 0.02 0.02) = 0.001% HG3 GLU- 109 - HB3 ARG+ 53 22.31 +/- 6.36 0.091% * 0.0686% (0.30 1.0 0.02 0.02) = 0.001% HB3 ASN 15 - HB2 GLU- 75 15.93 +/- 5.38 0.354% * 0.0127% (0.06 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - HB2 GLU- 10 22.65 +/- 6.82 0.093% * 0.0476% (0.21 1.0 0.02 0.02) = 0.000% HB VAL 80 - HB2 GLU- 75 10.75 +/- 2.56 0.647% * 0.0065% (0.03 1.0 0.02 0.02) = 0.000% HG3 GLU- 64 - HB2 GLU- 75 13.92 +/- 4.55 0.744% * 0.0044% (0.02 1.0 0.02 0.02) = 0.000% HG3 GLU- 18 - HD3 LYS+ 63 20.29 +/- 4.49 0.089% * 0.0325% (0.14 1.0 0.02 0.02) = 0.000% HB3 LYS+ 117 - HB2 GLU- 10 21.54 +/- 9.06 0.139% * 0.0198% (0.09 1.0 0.02 0.02) = 0.000% HG3 GLU- 109 - HB2 GLU- 10 26.69 +/- 8.44 0.162% * 0.0148% (0.06 1.0 0.02 0.02) = 0.000% HG3 GLU- 75 - HB2 GLU- 10 19.94 +/- 5.72 0.119% * 0.0198% (0.09 1.0 0.02 0.02) = 0.000% HG3 GLU- 54 - HB2 GLU- 75 20.83 +/- 7.04 0.206% * 0.0112% (0.05 1.0 0.02 0.02) = 0.000% HG3 GLU- 54 - HB2 GLU- 10 27.13 +/- 7.12 0.053% * 0.0401% (0.18 1.0 0.02 0.02) = 0.000% HB3 PRO 112 - HB2 GLU- 10 22.66 +/- 7.24 0.134% * 0.0145% (0.06 1.0 0.02 0.02) = 0.000% HB VAL 80 - HB2 GLU- 10 20.31 +/- 5.22 0.083% * 0.0234% (0.10 1.0 0.02 0.02) = 0.000% HG3 GLU- 18 - HB3 ARG+ 53 20.77 +/- 3.11 0.053% * 0.0343% (0.15 1.0 0.02 0.02) = 0.000% HG3 GLU- 107 - HB2 GLU- 10 29.96 +/- 7.89 0.038% * 0.0431% (0.19 1.0 0.02 0.02) = 0.000% HB3 PRO 35 - HB2 GLU- 75 17.30 +/- 3.62 0.118% * 0.0123% (0.05 1.0 0.02 0.02) = 0.000% HG3 GLN 102 - HB2 GLU- 75 17.38 +/- 6.01 0.450% * 0.0030% (0.01 1.0 0.02 0.55) = 0.000% HG3 GLU- 10 - HB2 GLU- 75 19.90 +/- 5.35 0.116% * 0.0112% (0.05 1.0 0.02 0.02) = 0.000% HG3 GLU- 56 - HB2 GLU- 10 26.80 +/- 7.09 0.033% * 0.0367% (0.16 1.0 0.02 0.02) = 0.000% HG2 GLU- 56 - HB2 GLU- 10 27.07 +/- 7.00 0.029% * 0.0417% (0.18 1.0 0.02 0.02) = 0.000% HG2 GLU- 64 - HB2 GLU- 10 25.14 +/- 5.61 0.035% * 0.0307% (0.13 1.0 0.02 0.02) = 0.000% HG3 GLU- 107 - HB2 GLU- 75 18.55 +/- 3.98 0.082% * 0.0120% (0.05 1.0 0.02 0.02) = 0.000% HB3 LYS+ 117 - HB2 GLU- 75 14.25 +/- 2.90 0.176% * 0.0055% (0.02 1.0 0.02 0.02) = 0.000% HG3 GLU- 109 - HB2 GLU- 75 15.89 +/- 5.91 0.221% * 0.0041% (0.02 1.0 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 GLU- 75 19.58 +/- 6.48 0.190% * 0.0046% (0.02 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HB2 GLU- 10 23.96 +/- 4.85 0.035% * 0.0209% (0.09 1.0 0.02 0.02) = 0.000% HG3 GLU- 18 - HB2 GLU- 75 14.10 +/- 4.85 0.348% * 0.0021% (0.01 1.0 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 GLU- 10 26.70 +/- 7.25 0.031% * 0.0164% (0.07 1.0 0.02 0.02) = 0.000% HG3 GLU- 64 - HB2 GLU- 10 25.15 +/- 5.41 0.031% * 0.0160% (0.07 1.0 0.02 0.02) = 0.000% HG3 GLN 102 - HB2 GLU- 10 29.06 +/- 4.31 0.017% * 0.0107% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 3512 (1.91, 1.90, 30.28 ppm): 3 diagonal assignments: HD3 LYS+ 63 - HD3 LYS+ 63 (0.90) kept HB3 ARG+ 53 - HB3 ARG+ 53 (0.81) kept HB2 GLU- 10 - HB2 GLU- 10 (0.06) kept Peak 3513 (4.93, 1.90, 30.85 ppm): 15 chemical-shift based assignments, quality = 0.579, support = 2.9, residual support = 34.3: HA ILE 101 - HB3 GLN 102 4.66 +/- 0.26 36.868% * 96.8981% (0.59 2.92 34.62) = 98.925% kept HA ALA 33 - HB3 GLN 16 7.16 +/- 2.60 19.871% * 1.7561% (0.03 0.93 10.38) = 0.966% kept HA ILE 101 - HB2 GLU- 75 13.96 +/- 5.68 14.780% * 0.1188% (0.10 0.02 2.89) = 0.049% HA HIS+ 98 - HB3 GLN 102 12.32 +/- 0.71 2.034% * 0.3891% (0.34 0.02 0.02) = 0.022% HA ILE 101 - HB3 GLU- 56 15.66 +/- 3.87 4.410% * 0.1259% (0.11 0.02 0.02) = 0.015% HA ALA 33 - HB2 GLU- 10 11.75 +/- 5.71 12.137% * 0.0126% (0.01 0.02 0.02) = 0.004% HA HIS+ 98 - HB3 GLN 16 14.90 +/- 2.76 1.585% * 0.0962% (0.08 0.02 0.02) = 0.004% HA HIS+ 98 - HB2 GLU- 75 13.74 +/- 3.08 1.857% * 0.0697% (0.06 0.02 0.02) = 0.004% HA ILE 101 - HB3 GLN 16 20.08 +/- 3.61 0.747% * 0.1639% (0.14 0.02 0.02) = 0.003% HA HIS+ 98 - HB3 GLU- 56 17.76 +/- 3.62 1.035% * 0.0739% (0.07 0.02 0.02) = 0.002% HA ALA 33 - HB2 GLU- 75 15.01 +/- 3.89 2.475% * 0.0272% (0.02 0.02 0.02) = 0.002% HA ALA 33 - HB3 GLN 102 22.12 +/- 2.38 0.391% * 0.1520% (0.13 0.02 0.02) = 0.002% HA HIS+ 98 - HB2 GLU- 10 20.33 +/- 4.85 0.812% * 0.0324% (0.03 0.02 0.02) = 0.001% HA ALA 33 - HB3 GLU- 56 22.06 +/- 4.54 0.659% * 0.0288% (0.03 0.02 0.02) = 0.001% HA ILE 101 - HB2 GLU- 10 25.28 +/- 4.84 0.337% * 0.0552% (0.05 0.02 0.02) = 0.001% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 3514 (8.50, 2.03, 31.51 ppm): 6 chemical-shift based assignments, quality = 0.0649, support = 6.11, residual support = 45.1: O HN GLU- 18 - HB2 GLU- 18 3.15 +/- 0.57 76.240% * 88.7823% (0.06 10.0 6.18 45.64) = 98.780% kept HN LYS+ 113 - HB3 GLU- 75 11.02 +/- 4.99 8.313% * 8.5912% (0.16 1.0 0.75 0.02) = 1.042% kept HN GLU- 10 - HB2 GLU- 18 12.03 +/- 4.52 5.713% * 1.8045% (0.09 1.0 0.28 0.02) = 0.150% kept HN GLU- 18 - HB3 GLU- 75 12.92 +/- 4.94 4.058% * 0.3052% (0.22 1.0 0.02 0.02) = 0.018% HN LYS+ 113 - HB2 GLU- 18 17.69 +/- 5.02 5.016% * 0.0667% (0.05 1.0 0.02 0.02) = 0.005% HN GLU- 10 - HB3 GLU- 75 19.34 +/- 4.73 0.660% * 0.4502% (0.32 1.0 0.02 0.02) = 0.004% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 3516 (8.18, 2.49, 31.14 ppm): 5 chemical-shift based assignments, quality = 0.723, support = 4.42, residual support = 27.9: HN SER 41 - HB VAL 40 3.87 +/- 0.46 64.920% * 95.9230% (0.72 4.45 28.08) = 99.455% kept HN ASN 119 - HB VAL 40 17.15 +/- 5.60 8.561% * 3.4327% (0.68 0.17 0.02) = 0.469% kept HN LYS+ 117 - HB VAL 40 18.15 +/- 5.57 10.812% * 0.1834% (0.31 0.02 0.02) = 0.032% HN SER 77 - HB VAL 40 14.79 +/- 5.65 12.940% * 0.1482% (0.25 0.02 0.02) = 0.031% HN ALA 33 - HB VAL 40 13.97 +/- 2.50 2.766% * 0.3127% (0.52 0.02 0.02) = 0.014% Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 3517 (4.81, 2.03, 31.51 ppm): 6 chemical-shift based assignments, quality = 0.252, support = 2.29, residual support = 5.97: HB THR 39 - HB2 GLU- 18 10.56 +/- 5.65 32.535% * 40.0884% (0.14 3.14 10.43) = 54.125% kept HA LEU 23 - HB3 GLU- 75 15.83 +/- 5.52 15.962% * 51.0449% (0.51 1.08 0.18) = 33.813% kept HA ASN 15 - HB2 GLU- 18 6.96 +/- 2.26 37.434% * 7.5504% (0.04 1.90 2.22) = 11.729% kept HB THR 39 - HB3 GLU- 75 12.93 +/- 3.86 8.689% * 0.7628% (0.41 0.02 0.02) = 0.275% kept HA ASN 15 - HB3 GLU- 75 15.72 +/- 4.80 3.871% * 0.2376% (0.13 0.02 0.02) = 0.038% HA LEU 23 - HB2 GLU- 18 16.25 +/- 0.98 1.510% * 0.3158% (0.17 0.02 0.02) = 0.020% Distance limit 5.16 A violated in 0 structures by 0.05 A, kept. Peak 3518 (2.48, 2.48, 31.16 ppm): 1 diagonal assignment: HB VAL 40 - HB VAL 40 (0.98) kept Peak 3519 (0.71, 1.33, 30.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3520 (0.72, 1.22, 30.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3521 (1.35, 1.33, 30.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3522 (1.34, 1.22, 30.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3523 (1.64, 1.22, 30.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3524 (1.65, 1.33, 30.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3525 (4.93, 1.22, 30.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3526 (4.93, 1.33, 30.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3527 (5.19, 1.33, 30.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3528 (5.19, 1.22, 30.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3529 (8.96, 1.22, 30.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3530 (8.96, 1.33, 30.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3531 (8.97, 1.72, 31.20 ppm): 4 chemical-shift based assignments, quality = 0.45, support = 4.44, residual support = 34.7: HN LEU 17 - HB2 GLN 16 3.13 +/- 0.66 91.364% * 76.6238% (0.44 4.49 35.23) = 98.559% kept HN ILE 19 - HB2 GLN 16 8.67 +/- 1.14 5.219% * 16.6470% (0.95 0.45 0.02) = 1.223% kept HN MET 97 - HB2 GLN 16 12.92 +/- 2.74 2.318% * 6.6263% (0.64 0.27 0.02) = 0.216% kept HN ARG+ 22 - HB2 GLN 16 16.39 +/- 3.00 1.099% * 0.1029% (0.13 0.02 0.02) = 0.002% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 3532 (8.37, 1.92, 30.87 ppm): 20 chemical-shift based assignments, quality = 0.216, support = 2.8, residual support = 10.6: HN ALA 103 - HB3 GLN 102 3.87 +/- 0.20 68.637% * 91.3066% (0.22 2.80 10.65) = 99.698% kept HN GLY 71 - HB3 GLN 102 20.67 +/- 6.79 2.341% * 1.7117% (0.57 0.02 0.02) = 0.064% HN LYS+ 108 - HB3 GLN 102 13.61 +/- 3.55 3.032% * 1.1577% (0.38 0.02 0.02) = 0.056% HN GLY 71 - HB2 GLU- 75 12.44 +/- 1.40 2.636% * 1.0715% (0.36 0.02 0.02) = 0.045% HN GLY 71 - HB3 GLU- 56 21.91 +/- 8.95 3.899% * 0.5636% (0.19 0.02 0.02) = 0.035% HN ALA 103 - HB2 GLU- 75 17.91 +/- 5.88 3.300% * 0.4076% (0.14 0.02 0.02) = 0.021% HN GLU- 109 - HB3 GLN 102 14.48 +/- 3.79 1.998% * 0.5307% (0.18 0.02 0.02) = 0.017% HN LYS+ 108 - HB2 GLU- 75 16.85 +/- 3.81 1.359% * 0.7247% (0.24 0.02 0.02) = 0.016% HN GLU- 109 - HB2 GLU- 75 15.73 +/- 4.61 2.241% * 0.3322% (0.11 0.02 0.02) = 0.012% HN GLY 71 - HB3 GLN 16 20.59 +/- 6.98 2.119% * 0.2727% (0.09 0.02 0.02) = 0.009% HN GLY 71 - HB2 GLU- 10 22.98 +/- 7.48 1.500% * 0.3288% (0.11 0.02 0.02) = 0.008% HN ALA 103 - HB3 GLU- 56 18.38 +/- 4.20 2.072% * 0.2143% (0.07 0.02 0.02) = 0.007% HN LYS+ 108 - HB3 GLU- 56 23.98 +/- 4.87 0.440% * 0.3811% (0.13 0.02 0.02) = 0.003% HN LYS+ 108 - HB2 GLU- 10 28.45 +/- 7.90 0.628% * 0.2224% (0.07 0.02 0.02) = 0.002% HN GLU- 109 - HB2 GLU- 10 27.17 +/- 7.85 1.329% * 0.1019% (0.03 0.02 0.02) = 0.002% HN LYS+ 108 - HB3 GLN 16 23.97 +/- 6.60 0.590% * 0.1845% (0.06 0.02 0.02) = 0.002% HN GLU- 109 - HB3 GLU- 56 23.75 +/- 4.64 0.406% * 0.1747% (0.06 0.02 0.02) = 0.001% HN GLU- 109 - HB3 GLN 16 22.68 +/- 6.67 0.814% * 0.0846% (0.03 0.02 0.02) = 0.001% HN ALA 103 - HB3 GLN 16 25.19 +/- 4.18 0.442% * 0.1037% (0.03 0.02 0.02) = 0.001% HN ALA 103 - HB2 GLU- 10 30.12 +/- 5.12 0.219% * 0.1251% (0.04 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 3533 (8.79, 1.72, 31.20 ppm): 4 chemical-shift based assignments, quality = 0.438, support = 1.78, residual support = 1.6: HN PHE 34 - HB2 GLN 16 8.22 +/- 2.27 44.239% * 57.0033% (0.22 2.44 2.31) = 67.325% kept HN THR 95 - HB2 GLN 16 10.54 +/- 2.56 29.149% * 40.5973% (0.89 0.43 0.15) = 31.593% kept HN SER 69 - HB2 GLN 16 18.46 +/- 6.68 18.201% * 2.0761% (0.98 0.02 0.02) = 1.009% kept HN ASN 57 - HB2 GLN 16 22.16 +/- 5.52 8.412% * 0.3232% (0.15 0.02 0.02) = 0.073% Distance limit 5.50 A violated in 10 structures by 1.68 A, kept. Peak 3534 (8.50, 1.77, 31.52 ppm): 4 chemical-shift based assignments, quality = 0.15, support = 6.28, residual support = 45.5: O HN GLU- 18 - HB3 GLU- 18 2.88 +/- 0.62 76.263% * 97.1168% (0.15 10.0 6.30 45.64) = 99.715% kept HN GLY 92 - HB3 GLU- 18 8.74 +/- 3.11 12.096% * 1.0003% (0.05 1.0 0.67 0.15) = 0.163% kept HN GLU- 10 - HB3 GLU- 18 11.75 +/- 4.53 4.708% * 1.8060% (0.20 1.0 0.28 0.02) = 0.114% kept HN LYS+ 113 - HB3 GLU- 18 17.76 +/- 5.21 6.933% * 0.0769% (0.12 1.0 0.02 0.02) = 0.007% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 3535 (3.88, 2.58, 32.91 ppm): 10 chemical-shift based assignments, quality = 0.129, support = 0.996, residual support = 1.21: O T HD3 PRO 35 - HB3 PRO 35 3.89 +/- 0.17 66.789% * 75.5721% (0.13 10.0 10.00 1.00 1.24) = 97.258% kept T HA GLU- 45 - HB3 PRO 35 15.37 +/- 4.19 6.051% * 22.6920% (0.09 1.0 10.00 0.90 0.15) = 2.646% kept T HD2 PRO 86 - HB3 PRO 35 15.49 +/- 5.22 4.706% * 0.7831% (0.14 1.0 10.00 0.02 0.02) = 0.071% T HD2 PRO 116 - HB3 PRO 35 20.88 +/- 5.39 0.981% * 0.7761% (0.13 1.0 10.00 0.02 0.02) = 0.015% HB3 SER 88 - HB3 PRO 35 14.96 +/- 6.11 14.897% * 0.0242% (0.04 1.0 1.00 0.02 0.02) = 0.007% HB2 SER 85 - HB3 PRO 35 14.18 +/- 4.98 3.318% * 0.0267% (0.05 1.0 1.00 0.02 0.02) = 0.002% HB3 SER 77 - HB3 PRO 35 18.68 +/- 4.09 0.970% * 0.0294% (0.05 1.0 1.00 0.02 0.02) = 0.001% HA2 GLY 114 - HB3 PRO 35 22.02 +/- 5.47 0.953% * 0.0294% (0.05 1.0 1.00 0.02 0.02) = 0.001% HB3 SER 27 - HB3 PRO 35 21.64 +/- 2.02 0.443% * 0.0475% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 77 - HB3 PRO 35 19.31 +/- 4.34 0.892% * 0.0195% (0.03 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 3536 (2.90, 2.91, 31.92 ppm): 1 diagonal assignment: HB2 HIS+ 98 - HB2 HIS+ 98 (0.62) kept Peak 3537 (1.63, 2.91, 31.92 ppm): 8 chemical-shift based assignments, quality = 0.451, support = 3.51, residual support = 8.39: HB3 ARG+ 22 - HB2 HIS+ 98 6.10 +/- 4.85 37.797% * 48.7780% (0.36 4.59 11.06) = 68.608% kept HG LEU 23 - HB2 HIS+ 98 9.42 +/- 3.84 15.448% * 31.5204% (0.66 1.62 3.56) = 18.120% kept HG12 ILE 101 - HB2 HIS+ 98 7.67 +/- 1.93 19.163% * 10.6045% (0.63 0.57 1.17) = 7.562% kept HB ILE 68 - HB2 HIS+ 98 17.09 +/- 7.32 18.866% * 7.9866% (0.62 0.44 1.30) = 5.607% kept HG LEU 43 - HB2 HIS+ 98 12.65 +/- 2.47 5.474% * 0.3623% (0.62 0.02 0.02) = 0.074% HB VAL 122 - HB2 HIS+ 98 17.79 +/- 3.80 1.106% * 0.3623% (0.62 0.02 0.02) = 0.015% HG3 LYS+ 78 - HB2 HIS+ 98 18.66 +/- 4.01 0.959% * 0.2613% (0.44 0.02 0.02) = 0.009% HG2 LYS+ 110 - HB2 HIS+ 98 18.99 +/- 4.58 1.188% * 0.1247% (0.21 0.02 0.02) = 0.006% Distance limit 4.95 A violated in 0 structures by 0.01 A, kept. Peak 3538 (1.36, 2.91, 31.92 ppm): 8 chemical-shift based assignments, quality = 0.626, support = 3.48, residual support = 8.34: HG3 ARG+ 22 - HB2 HIS+ 98 6.20 +/- 5.03 45.126% * 47.1691% (0.62 3.66 11.06) = 69.317% kept HB3 LYS+ 20 - HB2 HIS+ 98 8.45 +/- 2.86 18.035% * 47.3949% (0.69 3.31 2.29) = 27.836% kept HG13 ILE 68 - HB2 HIS+ 98 16.97 +/- 7.06 19.742% * 4.2119% (0.28 0.71 1.30) = 2.708% kept HB3 LEU 17 - HB2 HIS+ 98 13.71 +/- 2.99 9.663% * 0.2773% (0.66 0.02 0.02) = 0.087% QG2 THR 39 - HB2 HIS+ 98 13.56 +/- 3.30 3.879% * 0.1743% (0.42 0.02 0.02) = 0.022% HG3 LYS+ 81 - HB2 HIS+ 98 19.75 +/- 5.18 1.466% * 0.2577% (0.62 0.02 0.02) = 0.012% QB ALA 11 - HB2 HIS+ 98 18.27 +/- 4.04 1.123% * 0.2848% (0.68 0.02 0.02) = 0.010% HG2 LYS+ 78 - HB2 HIS+ 98 19.18 +/- 4.09 0.967% * 0.2301% (0.55 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3539 (0.74, 2.91, 31.92 ppm): 7 chemical-shift based assignments, quality = 0.439, support = 1.27, residual support = 0.818: QG2 ILE 101 - HB2 HIS+ 98 6.60 +/- 1.99 30.091% * 20.1410% (0.23 1.85 1.17) = 34.189% kept QD1 ILE 68 - HB2 HIS+ 98 13.70 +/- 5.15 15.305% * 36.4842% (0.57 1.32 1.30) = 31.501% kept QG2 ILE 48 - HB2 HIS+ 98 10.50 +/- 2.95 15.490% * 16.8909% (0.38 0.91 0.02) = 14.760% kept HG3 LYS+ 66 - HB2 HIS+ 98 14.07 +/- 6.14 13.741% * 15.8669% (0.69 0.48 0.02) = 12.300% kept QG1 VAL 40 - HB2 HIS+ 98 12.47 +/- 4.32 12.388% * 10.0980% (0.55 0.38 0.02) = 7.057% kept HG3 LYS+ 44 - HB2 HIS+ 98 13.71 +/- 4.18 8.639% * 0.2714% (0.28 0.02 0.02) = 0.132% kept HG LEU 74 - HB2 HIS+ 98 15.61 +/- 4.91 4.345% * 0.2477% (0.26 0.02 0.02) = 0.061% Distance limit 5.50 A violated in 0 structures by 0.09 A, kept. Peak 3540 (3.16, 3.15, 31.92 ppm): 1 diagonal assignment: HB3 HIS+ 98 - HB3 HIS+ 98 (0.39) kept Peak 3541 (1.64, 3.15, 31.92 ppm): 13 chemical-shift based assignments, quality = 0.538, support = 3.37, residual support = 9.44: HB3 ARG+ 22 - HB3 HIS+ 98 5.73 +/- 4.91 32.632% * 53.9071% (0.61 3.78 11.06) = 79.584% kept HB3 MET 97 - HB3 HIS+ 98 6.58 +/- 0.51 10.770% * 13.9695% (0.20 3.00 5.65) = 6.807% kept HB ILE 68 - HB3 HIS+ 98 17.19 +/- 7.50 14.734% * 10.0985% (0.29 1.49 1.30) = 6.732% kept HG LEU 23 - HB3 HIS+ 98 9.73 +/- 3.81 9.807% * 9.1211% (0.36 1.07 3.56) = 4.047% kept HG12 ILE 101 - HB3 HIS+ 98 8.54 +/- 1.76 10.323% * 2.5074% (0.31 0.34 1.17) = 1.171% kept HB ILE 100 - HB3 HIS+ 98 9.37 +/- 0.52 3.123% * 7.5850% (0.26 1.22 0.47) = 1.072% kept HB3 LYS+ 66 - HB3 HIS+ 98 14.56 +/- 5.50 5.177% * 2.2991% (0.29 0.34 0.02) = 0.538% kept HG LEU 43 - HB3 HIS+ 98 12.45 +/- 2.57 3.485% * 0.1353% (0.29 0.02 0.02) = 0.021% HG3 ARG+ 84 - HB3 HIS+ 98 16.63 +/- 5.43 6.301% * 0.0528% (0.11 0.02 0.02) = 0.015% HB VAL 122 - HB3 HIS+ 98 17.75 +/- 3.74 1.045% * 0.1353% (0.29 0.02 0.02) = 0.006% HB3 LYS+ 81 - HB3 HIS+ 98 18.83 +/- 5.21 1.438% * 0.0466% (0.10 0.02 0.02) = 0.003% HG3 LYS+ 78 - HB3 HIS+ 98 18.38 +/- 4.07 0.849% * 0.0672% (0.14 0.02 0.02) = 0.003% HB3 MET 126 - HB3 HIS+ 98 26.74 +/- 6.27 0.317% * 0.0752% (0.16 0.02 0.02) = 0.001% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 3542 (1.36, 3.15, 31.92 ppm): 8 chemical-shift based assignments, quality = 0.579, support = 2.48, residual support = 8.26: HG3 ARG+ 22 - HB3 HIS+ 98 6.03 +/- 5.16 41.297% * 51.3330% (0.57 2.80 11.06) = 68.681% kept HB3 LYS+ 20 - HB3 HIS+ 98 7.52 +/- 2.95 20.949% * 39.8247% (0.64 1.96 2.29) = 27.030% kept HG13 ILE 68 - HB3 HIS+ 98 17.08 +/- 7.40 19.427% * 6.2931% (0.26 0.75 1.30) = 3.961% kept QG2 THR 39 - HB3 HIS+ 98 13.24 +/- 3.39 4.533% * 1.0577% (0.39 0.09 0.02) = 0.155% kept HB3 LEU 17 - HB3 HIS+ 98 12.77 +/- 2.92 10.392% * 0.3939% (0.62 0.02 0.02) = 0.133% kept HG3 LYS+ 81 - HB3 HIS+ 98 19.43 +/- 5.56 1.743% * 0.3661% (0.57 0.02 0.02) = 0.021% QB ALA 11 - HB3 HIS+ 98 17.38 +/- 4.22 0.842% * 0.4046% (0.63 0.02 0.02) = 0.011% HG2 LYS+ 78 - HB3 HIS+ 98 18.90 +/- 4.11 0.816% * 0.3269% (0.51 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3543 (0.74, 3.15, 31.92 ppm): 7 chemical-shift based assignments, quality = 0.401, support = 0.826, residual support = 0.807: QG2 ILE 101 - HB3 HIS+ 98 7.31 +/- 1.97 28.886% * 24.8853% (0.21 1.29 1.17) = 38.271% kept QD1 ILE 68 - HB3 HIS+ 98 13.63 +/- 5.67 16.593% * 30.4714% (0.53 0.62 1.30) = 26.919% kept HG3 LYS+ 66 - HB3 HIS+ 98 14.31 +/- 6.27 14.135% * 24.1647% (0.64 0.41 0.02) = 18.185% kept QG2 ILE 48 - HB3 HIS+ 98 10.98 +/- 2.86 15.822% * 18.6215% (0.36 0.57 0.02) = 15.686% kept QG1 VAL 40 - HB3 HIS+ 98 12.50 +/- 4.23 13.150% * 0.9369% (0.51 0.02 0.02) = 0.656% kept HG3 LYS+ 44 - HB3 HIS+ 98 13.89 +/- 3.90 7.389% * 0.4810% (0.26 0.02 0.02) = 0.189% kept HG LEU 74 - HB3 HIS+ 98 15.41 +/- 5.05 4.027% * 0.4391% (0.24 0.02 0.02) = 0.094% Distance limit 5.50 A violated in 0 structures by 0.21 A, kept. Peak 3544 (4.92, 3.15, 31.92 ppm): 2 chemical-shift based assignments, quality = 0.127, support = 3.3, residual support = 27.3: O HA HIS+ 98 - HB3 HIS+ 98 2.48 +/- 0.27 97.649% * 86.0695% (0.13 10.0 3.31 27.38) = 99.612% kept HA ILE 101 - HB3 HIS+ 98 9.45 +/- 1.01 2.351% * 13.9305% (0.29 1.0 1.43 1.17) = 0.388% kept Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 3545 (8.31, 3.15, 31.92 ppm): 6 chemical-shift based assignments, quality = 0.574, support = 3.73, residual support = 19.6: HN VAL 99 - HB3 HIS+ 98 3.95 +/- 0.45 75.431% * 98.5214% (0.57 3.74 19.58) = 99.908% kept HN ASP- 28 - HB3 HIS+ 98 10.00 +/- 3.74 18.518% * 0.2637% (0.29 0.02 0.02) = 0.066% HN ASN 76 - HB3 HIS+ 98 15.73 +/- 3.62 3.022% * 0.3330% (0.36 0.02 0.02) = 0.014% HN ALA 91 - HB3 HIS+ 98 17.00 +/- 1.91 1.190% * 0.5275% (0.57 0.02 0.02) = 0.008% HN GLY 114 - HB3 HIS+ 98 19.31 +/- 3.16 0.937% * 0.2637% (0.29 0.02 0.02) = 0.003% HN ASN 89 - HB3 HIS+ 98 19.18 +/- 2.58 0.902% * 0.0908% (0.10 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3546 (9.46, 3.15, 31.92 ppm): 1 chemical-shift based assignment, quality = 0.489, support = 2.98, residual support = 27.4: O HN HIS+ 98 - HB3 HIS+ 98 2.87 +/- 0.47 100.000% *100.0000% (0.49 10.0 2.98 27.38) = 100.000% kept Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 3547 (4.92, 2.91, 31.92 ppm): 2 chemical-shift based assignments, quality = 0.137, support = 3.3, residual support = 27.2: O HA HIS+ 98 - HB2 HIS+ 98 2.66 +/- 0.19 96.004% * 83.4232% (0.14 10.0 3.31 27.38) = 99.180% kept HA ILE 101 - HB2 HIS+ 98 8.31 +/- 1.11 3.996% * 16.5768% (0.31 1.0 1.75 1.17) = 0.820% kept Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 3548 (8.31, 2.91, 31.92 ppm): 6 chemical-shift based assignments, quality = 0.616, support = 4.25, residual support = 19.6: HN VAL 99 - HB2 HIS+ 98 3.14 +/- 0.48 86.475% * 98.6975% (0.62 4.25 19.58) = 99.961% kept HN ASP- 28 - HB2 HIS+ 98 10.33 +/- 3.64 10.097% * 0.2323% (0.31 0.02 0.02) = 0.027% HN ASN 76 - HB2 HIS+ 98 15.90 +/- 3.74 1.804% * 0.2933% (0.39 0.02 0.02) = 0.006% HN ALA 91 - HB2 HIS+ 98 17.88 +/- 1.99 0.661% * 0.4647% (0.62 0.02 0.02) = 0.004% HN GLY 114 - HB2 HIS+ 98 19.39 +/- 3.24 0.533% * 0.2323% (0.31 0.02 0.02) = 0.001% HN ASN 89 - HB2 HIS+ 98 19.85 +/- 2.47 0.430% * 0.0799% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3549 (9.47, 2.91, 31.92 ppm): 2 chemical-shift based assignments, quality = 0.687, support = 2.98, residual support = 27.4: O HN HIS+ 98 - HB2 HIS+ 98 3.44 +/- 0.24 95.232% * 99.9777% (0.69 10.0 2.98 27.38) = 99.999% kept HN ALA 70 - HB2 HIS+ 98 19.33 +/- 6.56 4.768% * 0.0223% (0.15 1.0 0.02 0.02) = 0.001% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 3550 (6.97, 2.97, 30.54 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3551 (4.57, 2.97, 30.54 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3552 (4.36, 3.04, 29.47 ppm): 7 chemical-shift based assignments, quality = 0.214, support = 4.3, residual support = 88.3: O HA TRP 51 - HB3 TRP 51 2.48 +/- 0.27 76.171% * 99.4312% (0.21 10.0 4.30 88.34) = 99.957% kept HB THR 61 - HB3 TRP 51 10.24 +/- 3.71 17.957% * 0.1444% (0.31 1.0 0.02 0.02) = 0.034% HA2 GLY 26 - HB3 TRP 51 9.61 +/- 2.66 2.696% * 0.1639% (0.35 1.0 0.02 0.02) = 0.006% HA LYS+ 60 - HB3 TRP 51 11.40 +/- 2.41 1.510% * 0.0920% (0.20 1.0 0.02 0.02) = 0.002% HA SER 27 - HB3 TRP 51 11.53 +/- 2.03 1.262% * 0.0645% (0.14 1.0 0.02 0.02) = 0.001% HA ALA 37 - HB3 TRP 51 20.06 +/- 2.79 0.218% * 0.0709% (0.15 1.0 0.02 0.02) = 0.000% HA ALA 91 - HB3 TRP 51 22.87 +/- 4.87 0.186% * 0.0331% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 3553 (7.50, 3.04, 29.47 ppm): 2 chemical-shift based assignments, quality = 0.365, support = 3.91, residual support = 88.3: O HE3 TRP 51 - HB3 TRP 51 3.15 +/- 0.56 98.244% * 99.9722% (0.36 10.0 3.91 88.34) = 100.000% kept HN ASP- 82 - HB3 TRP 51 18.31 +/- 5.44 1.756% * 0.0278% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 3554 (7.51, 3.70, 29.45 ppm): 2 chemical-shift based assignments, quality = 0.331, support = 3.95, residual support = 88.3: O HE3 TRP 51 - HB2 TRP 51 3.01 +/- 0.69 98.545% * 99.8673% (0.33 10.0 3.95 88.34) = 99.998% kept HN ASP- 82 - HB2 TRP 51 18.17 +/- 5.76 1.455% * 0.1327% (0.44 1.0 0.02 0.02) = 0.002% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 3555 (4.37, 3.70, 29.45 ppm): 8 chemical-shift based assignments, quality = 0.628, support = 3.98, residual support = 88.3: O T HA TRP 51 - HB2 TRP 51 2.61 +/- 0.26 77.213% * 98.5638% (0.63 10.0 10.00 3.99 88.34) = 99.953% kept HB THR 61 - HB2 TRP 51 10.32 +/- 3.45 16.010% * 0.1068% (0.68 1.0 1.00 0.02 0.02) = 0.022% T HA LYS+ 60 - HB2 TRP 51 11.36 +/- 2.34 1.436% * 0.9576% (0.61 1.0 10.00 0.02 0.02) = 0.018% HA2 GLY 26 - HB2 TRP 51 9.62 +/- 2.51 3.389% * 0.1047% (0.67 1.0 1.00 0.02 0.02) = 0.005% HA SER 27 - HB2 TRP 51 11.53 +/- 1.82 1.303% * 0.0816% (0.52 1.0 1.00 0.02 0.02) = 0.001% HA ALA 37 - HB2 TRP 51 19.96 +/- 2.48 0.240% * 0.0855% (0.54 1.0 1.00 0.02 0.02) = 0.000% HA ALA 91 - HB2 TRP 51 22.84 +/- 4.57 0.192% * 0.0562% (0.36 1.0 1.00 0.02 0.02) = 0.000% HA SER 88 - HB2 TRP 51 22.57 +/- 4.65 0.217% * 0.0439% (0.28 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 3556 (8.23, 2.24, 29.25 ppm): 11 chemical-shift based assignments, quality = 0.466, support = 2.7, residual support = 8.05: HN SER 49 - HB2 GLU- 50 4.94 +/- 0.66 36.794% * 31.8927% (0.53 2.19 10.58) = 48.630% kept HN GLY 58 - HB2 GLU- 50 7.20 +/- 3.29 28.010% * 22.0899% (0.46 1.75 2.70) = 25.641% kept HN GLU- 45 - HB2 GLU- 50 8.23 +/- 2.61 13.872% * 44.5244% (0.35 4.65 8.64) = 25.596% kept HN LEU 67 - HB2 GLU- 50 13.33 +/- 3.80 4.790% * 0.2169% (0.40 0.02 0.02) = 0.043% HN VAL 105 - HB2 GLU- 50 15.67 +/- 4.77 3.183% * 0.2638% (0.48 0.02 0.02) = 0.035% HN LYS+ 117 - HB2 GLU- 50 18.94 +/- 6.50 7.418% * 0.0703% (0.13 0.02 0.02) = 0.022% HN LYS+ 81 - HB2 GLU- 50 18.19 +/- 5.60 1.356% * 0.2169% (0.40 0.02 0.02) = 0.012% HN THR 106 - HB2 GLU- 50 17.00 +/- 5.65 3.068% * 0.0553% (0.10 0.02 0.02) = 0.007% HN VAL 94 - HB2 GLU- 50 20.24 +/- 3.21 0.581% * 0.2739% (0.50 0.02 0.02) = 0.007% HN ALA 11 - HB2 GLU- 50 24.27 +/- 5.49 0.503% * 0.2169% (0.40 0.02 0.02) = 0.005% HN GLU- 12 - HB2 GLU- 50 24.27 +/- 5.06 0.427% * 0.1788% (0.33 0.02 0.02) = 0.003% Distance limit 4.94 A violated in 0 structures by 0.01 A, kept. Peak 3557 (7.79, 2.24, 29.25 ppm): 4 chemical-shift based assignments, quality = 0.544, support = 3.78, residual support = 8.39: HN THR 46 - HB2 GLU- 50 7.45 +/- 2.49 57.104% * 98.7796% (0.55 3.79 8.41) = 99.777% kept HN LYS+ 55 - HB2 GLU- 50 9.81 +/- 1.78 34.811% * 0.2471% (0.26 0.02 0.02) = 0.152% kept HN VAL 87 - HB2 GLU- 50 21.81 +/- 4.89 4.833% * 0.5319% (0.56 0.02 0.02) = 0.045% HN ALA 93 - HB2 GLU- 50 21.50 +/- 3.88 3.252% * 0.4413% (0.46 0.02 0.02) = 0.025% Distance limit 5.50 A violated in 10 structures by 1.59 A, kept. Peak 3558 (7.79, 2.04, 29.25 ppm): 12 chemical-shift based assignments, quality = 0.791, support = 4.09, residual support = 23.6: HN THR 46 - HB2 GLU- 45 3.37 +/- 0.44 32.683% * 45.3640% (0.81 4.04 24.09) = 48.899% kept HN THR 46 - HB3 GLU- 45 3.66 +/- 0.71 29.084% * 48.6173% (0.83 4.22 24.09) = 46.635% kept HN LYS+ 55 - HB3 GLU- 54 3.62 +/- 0.64 28.041% * 4.7813% (0.10 3.36 12.61) = 4.422% kept HN LYS+ 55 - HB2 GLU- 45 12.52 +/- 3.95 2.962% * 0.1064% (0.39 0.02 0.02) = 0.010% HN ALA 93 - HB3 GLU- 45 18.11 +/- 4.27 1.592% * 0.1952% (0.71 0.02 0.02) = 0.010% HN ALA 93 - HB2 GLU- 45 18.07 +/- 3.90 1.278% * 0.1901% (0.69 0.02 0.02) = 0.008% HN LYS+ 55 - HB3 GLU- 45 13.02 +/- 3.89 1.985% * 0.1093% (0.40 0.02 0.02) = 0.007% HN VAL 87 - HB2 GLU- 45 18.47 +/- 4.95 0.401% * 0.2291% (0.83 0.02 0.02) = 0.003% HN VAL 87 - HB3 GLU- 45 18.63 +/- 4.78 0.352% * 0.2352% (0.85 0.02 0.02) = 0.003% HN THR 46 - HB3 GLU- 54 14.14 +/- 3.63 1.053% * 0.0600% (0.22 0.02 0.02) = 0.002% HN VAL 87 - HB3 GLU- 54 23.18 +/- 7.18 0.274% * 0.0612% (0.22 0.02 0.02) = 0.001% HN ALA 93 - HB3 GLU- 54 24.18 +/- 5.55 0.295% * 0.0508% (0.18 0.02 0.02) = 0.000% Distance limit 5.41 A violated in 0 structures by 0.00 A, kept. Peak 3559 (4.23, 2.04, 29.25 ppm): 51 chemical-shift based assignments, quality = 0.654, support = 2.33, residual support = 11.9: T HA SER 49 - HB3 GLU- 45 7.95 +/- 2.86 8.805% * 31.1588% (0.88 1.0 10.00 2.40 8.37) = 34.037% kept O HA GLU- 54 - HB3 GLU- 54 2.82 +/- 0.28 23.786% * 7.5013% (0.21 10.0 1.00 2.44 26.09) = 22.136% kept T HA SER 49 - HB2 GLU- 45 7.74 +/- 2.61 5.505% * 30.3515% (0.86 1.0 10.00 2.79 8.37) = 20.730% kept T HB3 SER 49 - HB3 GLU- 45 8.49 +/- 2.89 5.827% * 12.4542% (0.41 1.0 10.00 1.73 8.37) = 9.004% kept T HB3 SER 49 - HB2 GLU- 45 8.43 +/- 2.74 4.486% * 10.4840% (0.40 1.0 10.00 1.50 8.37) = 5.835% kept HA ALA 42 - HB3 GLU- 45 5.10 +/- 1.68 11.335% * 3.0159% (0.88 1.0 1.00 1.94 4.46) = 4.241% kept HA ALA 42 - HB2 GLU- 45 5.04 +/- 1.54 9.072% * 3.0734% (0.86 1.0 1.00 2.03 4.46) = 3.459% kept HA GLU- 18 - HB3 GLU- 45 14.41 +/- 3.79 6.968% * 0.4559% (0.87 1.0 1.00 0.29 0.02) = 0.394% kept HA GLU- 18 - HB2 GLU- 45 14.27 +/- 3.62 1.236% * 0.4441% (0.85 1.0 1.00 0.29 0.02) = 0.068% T HA PRO 59 - HB3 GLU- 45 11.58 +/- 3.10 0.869% * 0.2145% (0.61 1.0 10.00 0.02 0.02) = 0.023% T HA PRO 59 - HB2 GLU- 45 11.47 +/- 2.99 0.888% * 0.2090% (0.59 1.0 10.00 0.02 0.02) = 0.023% HA GLU- 109 - HB3 GLU- 45 18.38 +/- 6.80 3.888% * 0.0288% (0.81 1.0 1.00 0.02 0.02) = 0.014% HA GLU- 109 - HB2 GLU- 45 18.61 +/- 6.73 2.266% * 0.0281% (0.79 1.0 1.00 0.02 0.02) = 0.008% T HA SER 49 - HB3 GLU- 54 12.69 +/- 2.08 0.349% * 0.0811% (0.23 1.0 10.00 0.02 0.02) = 0.004% HA LYS+ 108 - HB3 GLU- 45 18.81 +/- 6.70 0.817% * 0.0288% (0.81 1.0 1.00 0.02 0.02) = 0.003% T HA PRO 59 - HB3 GLU- 54 12.81 +/- 3.44 0.386% * 0.0558% (0.16 1.0 10.00 0.02 0.02) = 0.003% HA GLU- 56 - HB2 GLU- 45 12.34 +/- 4.57 2.272% * 0.0094% (0.27 1.0 1.00 0.02 0.02) = 0.003% HA LYS+ 108 - HB2 GLU- 45 18.93 +/- 6.59 0.643% * 0.0281% (0.79 1.0 1.00 0.02 0.02) = 0.002% HA GLU- 56 - HB3 GLU- 45 12.80 +/- 4.63 1.473% * 0.0096% (0.27 1.0 1.00 0.02 0.02) = 0.002% HA GLU- 54 - HB2 GLU- 45 13.94 +/- 4.31 0.499% * 0.0281% (0.79 1.0 1.00 0.02 0.02) = 0.002% HA GLU- 54 - HB3 GLU- 45 14.47 +/- 4.21 0.424% * 0.0288% (0.81 1.0 1.00 0.02 0.02) = 0.002% T HB3 SER 49 - HB3 GLU- 54 13.85 +/- 1.93 0.259% * 0.0375% (0.11 1.0 10.00 0.02 0.02) = 0.001% HA ASN 76 - HB2 GLU- 45 16.11 +/- 3.86 0.608% * 0.0114% (0.32 1.0 1.00 0.02 0.02) = 0.001% HA ASN 76 - HB3 GLU- 45 16.08 +/- 3.92 0.482% * 0.0117% (0.33 1.0 1.00 0.02 0.02) = 0.001% HA GLU- 10 - HB2 GLU- 45 20.97 +/- 6.35 0.123% * 0.0281% (0.79 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 56 - HB3 GLU- 54 7.47 +/- 0.76 1.269% * 0.0025% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 10 - HB3 GLU- 45 21.31 +/- 6.24 0.100% * 0.0288% (0.81 1.0 1.00 0.02 0.02) = 0.000% HA ALA 42 - HB3 GLU- 54 16.21 +/- 5.19 0.350% * 0.0081% (0.23 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 107 - HB2 GLU- 45 20.60 +/- 6.41 0.228% * 0.0104% (0.29 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 18 - HB3 GLU- 54 20.98 +/- 4.28 0.294% * 0.0081% (0.23 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 107 - HB3 GLU- 45 20.49 +/- 6.31 0.202% * 0.0107% (0.30 1.0 1.00 0.02 0.02) = 0.000% HA ASN 119 - HB2 GLU- 45 17.79 +/- 5.51 0.196% * 0.0104% (0.29 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 10 - HB3 GLU- 54 26.12 +/- 7.37 0.234% * 0.0075% (0.21 1.0 1.00 0.02 0.02) = 0.000% HA ASN 119 - HB3 GLU- 45 17.68 +/- 5.56 0.160% * 0.0107% (0.30 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 12 - HB2 GLU- 45 21.34 +/- 5.10 0.083% * 0.0197% (0.56 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 12 - HB3 GLU- 54 26.80 +/- 6.99 0.309% * 0.0053% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 12 - HB3 GLU- 45 21.67 +/- 4.81 0.077% * 0.0202% (0.57 1.0 1.00 0.02 0.02) = 0.000% HA ALA 11 - HB3 GLU- 45 21.57 +/- 5.67 0.108% * 0.0140% (0.40 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 82 - HB3 GLU- 54 21.00 +/- 7.73 0.831% * 0.0018% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA ALA 11 - HB2 GLU- 45 21.27 +/- 5.83 0.106% * 0.0136% (0.39 1.0 1.00 0.02 0.02) = 0.000% HA ALA 11 - HB3 GLU- 54 26.50 +/- 7.28 0.371% * 0.0036% (0.10 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 75 - HB3 GLU- 45 15.19 +/- 2.76 0.295% * 0.0042% (0.12 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 108 - HB3 GLU- 54 23.38 +/- 5.93 0.138% * 0.0075% (0.21 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 75 - HB2 GLU- 45 15.36 +/- 2.59 0.242% * 0.0041% (0.12 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 109 - HB3 GLU- 54 23.69 +/- 6.08 0.132% * 0.0075% (0.21 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 82 - HB3 GLU- 45 18.12 +/- 3.97 0.141% * 0.0070% (0.20 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 82 - HB2 GLU- 45 18.06 +/- 3.59 0.123% * 0.0068% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA ASN 76 - HB3 GLU- 54 21.07 +/- 6.99 0.215% * 0.0030% (0.09 1.0 1.00 0.02 0.02) = 0.000% HA ASN 119 - HB3 GLU- 54 22.73 +/- 6.94 0.168% * 0.0028% (0.08 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 107 - HB3 GLU- 54 24.44 +/- 6.31 0.133% * 0.0028% (0.08 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 75 - HB3 GLU- 54 20.33 +/- 6.40 0.227% * 0.0011% (0.03 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 3560 (3.85, 2.04, 29.25 ppm): 30 chemical-shift based assignments, quality = 0.458, support = 4.73, residual support = 74.7: O T HA GLU- 45 - HB3 GLU- 45 2.56 +/- 0.28 39.820% * 49.6949% (0.46 10.0 10.00 4.60 74.77) = 54.081% kept O T HA GLU- 45 - HB2 GLU- 45 2.70 +/- 0.28 34.641% * 48.4074% (0.45 10.0 10.00 4.90 74.77) = 45.830% kept T HD3 PRO 35 - HB2 GLU- 45 12.86 +/- 4.15 10.910% * 0.1821% (0.17 1.0 10.00 0.02 0.15) = 0.054% T HD3 PRO 35 - HB3 GLU- 45 12.86 +/- 4.10 1.896% * 0.1869% (0.17 1.0 10.00 0.02 0.15) = 0.010% T HA GLU- 45 - HB3 GLU- 54 14.30 +/- 3.37 1.598% * 0.1293% (0.12 1.0 10.00 0.02 0.02) = 0.006% T HD2 PRO 116 - HB2 GLU- 45 18.11 +/- 6.88 0.948% * 0.1420% (0.13 1.0 10.00 0.02 0.02) = 0.004% T HD2 PRO 116 - HB3 GLU- 45 17.95 +/- 6.77 0.699% * 0.1457% (0.14 1.0 10.00 0.02 0.02) = 0.003% HA2 GLY 114 - HB2 GLU- 45 18.67 +/- 7.35 0.934% * 0.0737% (0.69 1.0 1.00 0.02 0.02) = 0.002% HA2 GLY 114 - HB3 GLU- 45 18.51 +/- 7.37 0.897% * 0.0756% (0.71 1.0 1.00 0.02 0.02) = 0.002% HA LYS+ 117 - HB2 GLU- 45 18.95 +/- 6.41 0.825% * 0.0703% (0.66 1.0 1.00 0.02 0.02) = 0.002% HB2 SER 85 - HB3 GLU- 45 15.70 +/- 5.16 0.452% * 0.0789% (0.74 1.0 1.00 0.02 0.02) = 0.001% HB2 SER 85 - HB2 GLU- 45 15.63 +/- 5.29 0.446% * 0.0769% (0.72 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 117 - HB3 GLU- 45 18.83 +/- 6.07 0.452% * 0.0722% (0.67 1.0 1.00 0.02 0.02) = 0.001% HB3 SER 77 - HB2 GLU- 45 16.74 +/- 3.71 0.290% * 0.0737% (0.69 1.0 1.00 0.02 0.02) = 0.001% HB3 SER 27 - HB2 GLU- 45 16.30 +/- 3.63 0.362% * 0.0521% (0.49 1.0 1.00 0.02 0.02) = 0.001% HB3 SER 77 - HB3 GLU- 45 16.72 +/- 3.59 0.238% * 0.0756% (0.71 1.0 1.00 0.02 0.02) = 0.000% T HD3 PRO 35 - HB3 GLU- 54 21.02 +/- 5.18 0.330% * 0.0486% (0.05 1.0 10.00 0.02 0.02) = 0.000% HB3 SER 27 - HB3 GLU- 45 16.75 +/- 3.48 0.244% * 0.0535% (0.50 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 117 - HB3 GLU- 54 24.69 +/- 7.95 0.676% * 0.0188% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 88 - HB2 GLU- 45 19.69 +/- 4.44 0.133% * 0.0798% (0.75 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 27 - HB3 GLU- 54 14.35 +/- 4.22 0.709% * 0.0139% (0.13 1.0 1.00 0.02 0.02) = 0.000% T HD2 PRO 116 - HB3 GLU- 54 24.02 +/- 7.31 0.258% * 0.0379% (0.04 1.0 10.00 0.02 0.02) = 0.000% HB3 SER 88 - HB3 GLU- 45 19.81 +/- 4.27 0.118% * 0.0819% (0.77 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 92 - HB3 GLU- 45 18.75 +/- 4.96 0.419% * 0.0210% (0.20 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 92 - HB2 GLU- 45 18.71 +/- 4.54 0.346% * 0.0205% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 77 - HB3 GLU- 54 21.39 +/- 8.40 0.345% * 0.0197% (0.18 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 114 - HB3 GLU- 54 24.24 +/- 7.32 0.345% * 0.0197% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 85 - HB3 GLU- 54 21.26 +/- 6.85 0.221% * 0.0205% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 88 - HB3 GLU- 54 25.16 +/- 6.82 0.105% * 0.0213% (0.20 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 92 - HB3 GLU- 54 24.94 +/- 5.88 0.346% * 0.0055% (0.05 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 3561 (4.24, 2.24, 29.25 ppm): 22 chemical-shift based assignments, quality = 0.384, support = 2.11, residual support = 7.96: HA SER 49 - HB2 GLU- 50 5.53 +/- 0.71 14.823% * 44.1761% (0.42 2.54 10.58) = 51.246% kept HB3 SER 49 - HB2 GLU- 50 5.87 +/- 1.10 14.622% * 20.1819% (0.21 2.27 10.58) = 23.094% kept HA PRO 59 - HB2 GLU- 50 8.11 +/- 3.23 9.946% * 25.8112% (0.57 1.09 0.38) = 20.091% kept HD3 PRO 59 - HB2 GLU- 50 7.78 +/- 3.43 12.872% * 4.4710% (0.08 1.38 0.38) = 4.504% kept HA PRO 52 - HB2 GLU- 50 6.98 +/- 1.10 7.705% * 0.4121% (0.08 0.13 0.02) = 0.248% kept HA ALA 42 - HB2 GLU- 50 10.82 +/- 2.99 6.687% * 0.3836% (0.46 0.02 0.02) = 0.201% kept HA GLU- 56 - HB2 GLU- 50 9.32 +/- 3.40 5.447% * 0.3478% (0.42 0.02 0.02) = 0.148% kept HA GLU- 64 - HB2 GLU- 50 10.28 +/- 4.30 8.171% * 0.1969% (0.24 0.02 0.02) = 0.126% kept HA GLU- 54 - HB2 GLU- 50 11.62 +/- 1.83 1.737% * 0.4531% (0.55 0.02 0.02) = 0.062% HA VAL 65 - HB2 GLU- 50 11.36 +/- 4.50 8.956% * 0.0839% (0.10 0.02 0.02) = 0.059% HA LYS+ 108 - HB2 GLU- 50 17.17 +/- 5.63 1.602% * 0.4531% (0.55 0.02 0.02) = 0.057% HA GLU- 107 - HB2 GLU- 50 18.30 +/- 5.66 1.284% * 0.3661% (0.44 0.02 0.02) = 0.037% HA ASN 76 - HB2 GLU- 50 17.36 +/- 4.45 1.050% * 0.3836% (0.46 0.02 0.02) = 0.032% HA GLU- 109 - HB2 GLU- 50 17.43 +/- 5.18 0.968% * 0.2520% (0.30 0.02 0.02) = 0.019% HA GLU- 18 - HB2 GLU- 50 17.59 +/- 2.95 0.705% * 0.3290% (0.40 0.02 0.02) = 0.018% HA ASN 119 - HB2 GLU- 50 18.79 +/- 4.73 0.562% * 0.3661% (0.44 0.02 0.02) = 0.016% HA GLU- 75 - HB2 GLU- 50 16.47 +/- 3.56 0.819% * 0.2148% (0.26 0.02 0.02) = 0.014% HA GLU- 10 - HB2 GLU- 50 24.21 +/- 6.04 0.348% * 0.4531% (0.55 0.02 0.02) = 0.012% HA ALA 11 - HB2 GLU- 50 24.37 +/- 5.35 0.248% * 0.4155% (0.50 0.02 0.02) = 0.008% HA SER 85 - HB2 GLU- 50 18.96 +/- 4.89 0.668% * 0.0648% (0.08 0.02 0.02) = 0.003% HA ARG+ 84 - HB2 GLU- 50 17.96 +/- 3.64 0.516% * 0.0648% (0.08 0.02 0.02) = 0.003% HA GLU- 12 - HB2 GLU- 50 24.39 +/- 4.93 0.264% * 0.1194% (0.14 0.02 0.02) = 0.002% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 3562 (3.86, 2.24, 29.25 ppm): 10 chemical-shift based assignments, quality = 0.531, support = 3.53, residual support = 8.56: HA GLU- 45 - HB2 GLU- 50 6.72 +/- 2.67 35.199% * 96.0682% (0.53 3.56 8.64) = 99.146% kept HB3 SER 27 - HB2 GLU- 50 13.98 +/- 4.07 14.138% * 0.5536% (0.55 0.02 0.02) = 0.230% kept HB3 SER 77 - HB2 GLU- 50 18.15 +/- 5.30 11.067% * 0.5840% (0.57 0.02 0.02) = 0.189% kept HA2 GLY 114 - HB2 GLU- 50 18.27 +/- 6.81 8.812% * 0.5840% (0.57 0.02 0.02) = 0.151% kept HD2 PRO 86 - HB2 GLU- 50 19.98 +/- 5.92 8.212% * 0.2406% (0.24 0.02 0.02) = 0.058% HD3 PRO 35 - HB2 GLU- 50 17.42 +/- 3.77 5.847% * 0.3314% (0.33 0.02 0.02) = 0.057% HB2 SER 85 - HB2 GLU- 50 19.18 +/- 4.69 3.243% * 0.5801% (0.57 0.02 0.02) = 0.055% HD2 PRO 116 - HB2 GLU- 50 18.21 +/- 6.47 6.299% * 0.2849% (0.28 0.02 0.02) = 0.053% HA LYS+ 117 - HB2 GLU- 50 19.86 +/- 6.64 5.422% * 0.1996% (0.20 0.02 0.02) = 0.032% HB3 SER 88 - HB2 GLU- 50 23.30 +/- 4.53 1.760% * 0.5737% (0.56 0.02 0.02) = 0.030% Distance limit 5.50 A violated in 6 structures by 1.05 A, kept. Peak 3563 (8.57, 4.04, 70.02 ppm): 4 chemical-shift based assignments, quality = 0.629, support = 3.91, residual support = 25.5: HN THR 39 - HB THR 38 4.02 +/- 0.48 66.315% * 94.3579% (0.63 3.94 25.68) = 99.134% kept HN VAL 80 - HB THR 38 14.35 +/- 6.66 11.297% * 2.4249% (0.65 0.10 0.02) = 0.434% kept HN LYS+ 20 - HB THR 38 10.04 +/- 2.35 7.063% * 2.6636% (0.19 0.37 0.02) = 0.298% kept HN VAL 73 - HB THR 38 17.83 +/- 5.50 15.325% * 0.5535% (0.73 0.02 0.02) = 0.134% kept Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 3564 (0.69, 3.92, 69.47 ppm): 9 chemical-shift based assignments, quality = 0.702, support = 2.16, residual support = 25.6: O T QG2 THR 96 - HB THR 96 2.16 +/- 0.02 77.060% * 64.0197% (0.70 10.0 10.00 2.27 27.80) = 91.984% kept T QG2 VAL 94 - HB THR 96 7.16 +/- 1.67 13.392% * 30.8844% (0.79 1.0 10.00 0.85 0.31) = 7.712% kept HG12 ILE 19 - HB THR 96 8.45 +/- 2.66 3.610% * 2.9998% (0.76 1.0 1.00 0.86 0.51) = 0.202% kept QD1 ILE 19 - HB THR 96 7.72 +/- 1.72 2.933% * 1.8090% (0.84 1.0 1.00 0.47 0.51) = 0.099% QG2 ILE 48 - HB THR 96 14.14 +/- 3.18 0.862% * 0.0819% (0.89 1.0 1.00 0.02 0.02) = 0.001% QG2 ILE 101 - HB THR 96 11.90 +/- 1.73 0.587% * 0.0807% (0.88 1.0 1.00 0.02 0.02) = 0.001% QG2 ILE 68 - HB THR 96 17.19 +/- 5.55 0.566% * 0.0727% (0.79 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 62 - HB THR 96 16.36 +/- 3.77 0.545% * 0.0286% (0.31 1.0 1.00 0.02 0.02) = 0.000% HG LEU 74 - HB THR 96 16.65 +/- 5.13 0.446% * 0.0233% (0.25 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 3565 (2.73, 1.38, 29.95 ppm): 4 chemical-shift based assignments, quality = 0.654, support = 3.63, residual support = 47.2: O HE3 LYS+ 20 - HD3 LYS+ 20 2.61 +/- 0.26 90.563% * 84.9596% (0.65 10.0 3.64 47.68) = 98.458% kept HB3 PHE 21 - HD3 LYS+ 20 6.32 +/- 1.15 8.121% * 14.8233% (0.76 1.0 2.97 17.77) = 1.540% kept HA1 GLY 58 - HD3 LYS+ 20 13.09 +/- 2.54 0.973% * 0.1059% (0.81 1.0 0.02 0.02) = 0.001% HB3 ASP- 115 - HD3 LYS+ 20 18.71 +/- 3.51 0.343% * 0.1112% (0.85 1.0 0.02 0.02) = 0.000% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 3567 (2.74, 1.41, 29.99 ppm): 8 chemical-shift based assignments, quality = 0.792, support = 3.64, residual support = 47.5: O HE3 LYS+ 20 - HD3 LYS+ 20 2.61 +/- 0.26 85.582% * 93.5752% (0.79 10.0 1.00 3.64 47.68) = 99.438% kept HB3 PHE 21 - HD3 LYS+ 20 6.32 +/- 1.15 7.676% * 5.7707% (0.33 1.0 1.00 2.97 17.77) = 0.550% kept T HB3 ASP- 115 - HD3 LYS+ 113 8.00 +/- 1.39 4.015% * 0.1897% (0.16 1.0 10.00 0.02 0.17) = 0.009% T HE3 LYS+ 20 - HD3 LYS+ 113 19.29 +/- 3.57 0.308% * 0.2737% (0.23 1.0 10.00 0.02 0.02) = 0.001% HA1 GLY 58 - HD3 LYS+ 20 13.09 +/- 2.54 0.920% * 0.0886% (0.75 1.0 1.00 0.02 0.02) = 0.001% HA1 GLY 58 - HD3 LYS+ 113 18.59 +/- 7.26 0.817% * 0.0259% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 115 - HD3 LYS+ 20 18.71 +/- 3.51 0.324% * 0.0649% (0.55 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 21 - HD3 LYS+ 113 18.34 +/- 3.81 0.358% * 0.0114% (0.10 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 3568 (9.53, 1.94, 32.81 ppm): 4 chemical-shift based assignments, quality = 0.186, support = 1.91, residual support = 3.04: HE1 TRP 51 - HB3 LYS+ 55 6.45 +/- 3.58 60.326% * 98.8310% (0.19 1.91 3.05) = 99.788% kept HE1 TRP 51 - HB2 GLU- 75 16.83 +/- 6.12 22.957% * 0.2662% (0.05 0.02 0.02) = 0.102% kept HE1 TRP 51 - HB2 PRO 116 21.44 +/- 6.93 12.416% * 0.3298% (0.06 0.02 0.02) = 0.069% HE1 TRP 51 - HB VAL 13 24.81 +/- 3.93 4.302% * 0.5730% (0.10 0.02 0.02) = 0.041% Distance limit 5.13 A violated in 8 structures by 1.83 A, kept. Not enough quality. Peak unassigned. Peak 3569 (9.53, 1.78, 32.81 ppm): 2 chemical-shift based assignments, quality = 0.0909, support = 0.02, residual support = 0.02: HE1 TRP 51 - HB3 LYS+ 63 13.71 +/- 3.14 71.113% * 64.7972% (0.10 0.02 0.02) = 81.922% kept HE1 TRP 51 - HB2 LYS+ 117 21.98 +/- 6.58 28.887% * 35.2028% (0.05 0.02 0.02) = 18.078% kept Distance limit 5.31 A violated in 19 structures by 7.99 A, eliminated. Peak unassigned. Peak 3570 (7.41, 1.79, 32.50 ppm): 2 chemical-shift based assignments, quality = 0.503, support = 3.83, residual support = 19.9: HN GLU- 64 - HB3 LYS+ 63 4.01 +/- 0.64 64.068% * 83.6413% (0.50 4.17 21.34) = 90.115% kept HN THR 61 - HB3 LYS+ 63 6.06 +/- 1.82 35.932% * 16.3587% (0.54 0.76 6.32) = 9.885% kept Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 3571 (7.92, 2.28, 33.13 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3572 (8.24, 1.83, 32.48 ppm): 36 chemical-shift based assignments, quality = 0.191, support = 2.44, residual support = 10.7: O HN VAL 105 - HB2 PRO 104 3.13 +/- 1.10 35.489% * 40.8681% (0.06 10.0 2.61 12.26) = 82.884% kept HN GLY 58 - HB2 PRO 59 6.51 +/- 0.73 5.322% * 49.9680% (0.89 1.0 1.74 3.26) = 15.198% kept HN THR 106 - HB2 PRO 104 6.05 +/- 0.79 7.110% * 2.6293% (0.08 1.0 1.01 0.02) = 1.068% kept HN SER 49 - HB3 LYS+ 63 9.78 +/- 2.97 4.530% * 1.2185% (0.22 1.0 0.17 0.02) = 0.315% kept HN LEU 67 - HB2 PRO 59 12.94 +/- 5.63 5.249% * 0.5701% (0.88 1.0 0.02 0.02) = 0.171% kept HN GLY 58 - HB3 LYS+ 63 11.04 +/- 3.20 8.036% * 0.1526% (0.24 1.0 0.02 0.02) = 0.070% HN LYS+ 81 - HB2 PRO 59 18.45 +/- 7.46 1.664% * 0.5701% (0.88 1.0 0.02 0.02) = 0.054% HN SER 49 - HB2 PRO 59 10.11 +/- 1.48 1.703% * 0.5441% (0.84 1.0 0.02 0.02) = 0.053% HN THR 106 - HB3 LYS+ 63 17.21 +/- 6.95 7.009% * 0.0805% (0.12 1.0 0.02 0.02) = 0.032% HN LEU 67 - HB3 LYS+ 63 11.12 +/- 2.67 2.719% * 0.1516% (0.24 1.0 0.02 0.02) = 0.024% HN GLN 16 - HB2 PRO 59 21.76 +/- 6.52 2.557% * 0.1138% (0.18 1.0 0.02 0.02) = 0.017% HN LYS+ 81 - HB3 LYS+ 63 17.37 +/- 5.30 1.857% * 0.1516% (0.24 1.0 0.02 0.02) = 0.016% HN GLU- 45 - HB2 PRO 59 12.39 +/- 2.80 1.954% * 0.1281% (0.20 1.0 0.02 0.02) = 0.014% HN ASP- 115 - HB2 PRO 59 18.31 +/- 7.85 0.778% * 0.2579% (0.40 1.0 0.02 0.02) = 0.011% HN GLU- 12 - HB2 PRO 59 25.60 +/- 5.72 0.285% * 0.5441% (0.84 1.0 0.02 0.02) = 0.009% HN VAL 105 - HB2 PRO 59 17.88 +/- 4.37 0.539% * 0.2365% (0.37 1.0 0.02 0.02) = 0.007% HN ASP- 115 - HB3 LYS+ 63 15.79 +/- 8.39 1.745% * 0.0686% (0.11 1.0 0.02 0.02) = 0.007% HN GLU- 45 - HB3 LYS+ 63 10.54 +/- 3.20 3.400% * 0.0341% (0.05 1.0 0.02 0.02) = 0.007% HN LEU 67 - HB2 PRO 104 17.12 +/- 5.30 1.089% * 0.0985% (0.15 1.0 0.02 0.02) = 0.006% HN SER 49 - HB2 PRO 104 15.63 +/- 5.35 0.982% * 0.0940% (0.15 1.0 0.02 0.02) = 0.005% HN THR 106 - HB2 PRO 59 19.26 +/- 4.00 0.300% * 0.3026% (0.47 1.0 0.02 0.02) = 0.005% HN VAL 94 - HB2 PRO 59 21.35 +/- 4.72 0.345% * 0.2579% (0.40 1.0 0.02 0.02) = 0.005% HN VAL 105 - HB3 LYS+ 63 16.31 +/- 5.53 1.305% * 0.0629% (0.10 1.0 0.02 0.02) = 0.005% HN GLY 58 - HB2 PRO 104 17.78 +/- 3.67 0.709% * 0.0992% (0.15 1.0 0.02 0.02) = 0.004% HN GLU- 12 - HB3 LYS+ 63 26.08 +/- 5.76 0.297% * 0.1447% (0.22 1.0 0.02 0.02) = 0.002% HN ALA 11 - HB2 PRO 59 25.60 +/- 5.79 0.210% * 0.1599% (0.25 1.0 0.02 0.02) = 0.002% HN ASP- 115 - HB2 PRO 104 19.40 +/- 4.39 0.684% * 0.0446% (0.07 1.0 0.02 0.02) = 0.002% HN LYS+ 81 - HB2 PRO 104 22.80 +/- 5.66 0.248% * 0.0985% (0.15 1.0 0.02 0.02) = 0.001% HN GLN 16 - HB3 LYS+ 63 21.81 +/- 5.50 0.628% * 0.0303% (0.05 1.0 0.02 0.02) = 0.001% HN VAL 94 - HB3 LYS+ 63 21.13 +/- 4.00 0.270% * 0.0686% (0.11 1.0 0.02 0.02) = 0.001% HN ALA 11 - HB3 LYS+ 63 26.10 +/- 5.83 0.260% * 0.0425% (0.07 1.0 0.02 0.02) = 0.001% HN GLU- 45 - HB2 PRO 104 18.98 +/- 4.61 0.326% * 0.0221% (0.03 1.0 0.02 0.02) = 0.000% HN GLU- 12 - HB2 PRO 104 30.89 +/- 4.63 0.071% * 0.0940% (0.15 1.0 0.02 0.02) = 0.000% HN VAL 94 - HB2 PRO 104 24.78 +/- 4.00 0.142% * 0.0446% (0.07 1.0 0.02 0.02) = 0.000% HN ALA 11 - HB2 PRO 104 31.07 +/- 4.79 0.077% * 0.0276% (0.04 1.0 0.02 0.02) = 0.000% HN GLN 16 - HB2 PRO 104 26.91 +/- 4.31 0.105% * 0.0197% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 3573 (8.42, 1.82, 32.48 ppm): 15 chemical-shift based assignments, quality = 0.532, support = 0.158, residual support = 0.165: HN GLU- 75 - HB2 PRO 59 14.85 +/- 7.13 13.864% * 52.0017% (0.59 0.20 0.23) = 69.373% kept HN LEU 74 - HB2 PRO 59 15.45 +/- 6.67 8.492% * 10.7623% (0.15 0.17 0.02) = 8.795% kept HN ARG+ 53 - HB2 PRO 59 12.18 +/- 3.02 13.279% * 5.0170% (0.57 0.02 0.02) = 6.411% kept HN ARG+ 53 - HB3 LYS+ 63 14.21 +/- 3.69 10.266% * 4.2987% (0.49 0.02 0.02) = 4.247% kept HN GLU- 75 - HB3 LYS+ 63 14.55 +/- 3.54 5.421% * 4.4445% (0.50 0.02 0.02) = 2.318% kept HN CYS 123 - HB2 PRO 59 18.66 +/- 6.43 4.611% * 5.1870% (0.59 0.02 0.02) = 2.301% kept HN CYS 123 - HB3 LYS+ 63 16.89 +/- 4.85 4.563% * 4.4445% (0.50 0.02 0.02) = 1.951% kept HN HIS+ 14 - HB3 LYS+ 63 24.43 +/- 6.05 3.146% * 4.9447% (0.56 0.02 0.02) = 1.497% kept HN HIS+ 14 - HB2 PRO 59 24.26 +/- 6.19 2.686% * 5.7709% (0.65 0.02 0.02) = 1.492% kept HN LEU 74 - HB3 LYS+ 63 14.99 +/- 3.41 5.678% * 1.1033% (0.12 0.02 0.02) = 0.603% kept HN ARG+ 53 - HB2 PRO 104 18.19 +/- 5.67 9.278% * 0.4526% (0.05 0.02 0.02) = 0.404% kept HN CYS 123 - HB2 PRO 104 20.14 +/- 4.87 5.492% * 0.4680% (0.05 0.02 0.02) = 0.247% kept HN GLU- 75 - HB2 PRO 104 18.47 +/- 4.26 5.182% * 0.4680% (0.05 0.02 0.02) = 0.233% kept HN LEU 74 - HB2 PRO 104 18.94 +/- 4.86 7.068% * 0.1162% (0.01 0.02 0.02) = 0.079% HN HIS+ 14 - HB2 PRO 104 29.66 +/- 4.12 0.975% * 0.5207% (0.06 0.02 0.02) = 0.049% Distance limit 4.85 A violated in 13 structures by 2.77 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. Peak 3574 (4.28, 1.43, 32.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3575 (4.68, 1.95, 32.81 ppm): 20 chemical-shift based assignments, quality = 0.264, support = 0.462, residual support = 0.174: HA LYS+ 120 - HB VAL 13 19.09 +/- 8.91 6.711% * 41.8100% (0.29 0.64 0.21) = 43.181% kept HA LYS+ 120 - HB2 GLU- 75 8.91 +/- 2.45 9.209% * 11.1474% (0.07 0.69 0.02) = 15.798% kept HA GLN 16 - HB VAL 13 7.88 +/- 1.97 11.403% * 8.5691% (0.17 0.23 0.49) = 15.038% kept HA ASN 89 - HB VAL 13 14.63 +/- 8.00 6.625% * 11.3960% (0.60 0.09 0.02) = 11.618% kept HA ASN 89 - HB2 GLU- 75 14.55 +/- 6.20 4.711% * 12.1393% (0.15 0.37 0.02) = 8.800% kept HA TYR 83 - HB2 GLU- 75 7.24 +/- 4.03 17.130% * 0.6395% (0.14 0.02 0.22) = 1.686% kept HA TYR 83 - HB3 LYS+ 55 19.35 +/- 5.49 1.949% * 3.0754% (0.69 0.02 0.02) = 0.923% kept HA TYR 83 - HB VAL 13 17.08 +/- 5.28 1.396% * 2.6043% (0.58 0.02 0.02) = 0.560% kept HA LYS+ 120 - HB2 PRO 116 9.20 +/- 2.71 10.259% * 0.2844% (0.06 0.02 0.02) = 0.449% kept HA ASN 89 - HB2 PRO 116 19.87 +/- 6.77 4.579% * 0.5792% (0.13 0.02 0.02) = 0.408% kept HA ASN 89 - HB3 LYS+ 55 23.59 +/- 6.21 0.794% * 3.1585% (0.71 0.02 0.02) = 0.386% kept HA LYS+ 120 - HB3 LYS+ 55 21.03 +/- 6.57 1.211% * 1.5511% (0.35 0.02 0.02) = 0.289% kept HA GLN 16 - HB2 GLU- 75 14.33 +/- 6.33 7.631% * 0.1842% (0.04 0.02 0.02) = 0.216% kept HA TYR 83 - HB2 PRO 116 16.22 +/- 4.82 2.059% * 0.5640% (0.13 0.02 0.02) = 0.179% kept HA GLN 16 - HB2 PRO 116 17.96 +/- 8.61 6.813% * 0.1625% (0.04 0.02 0.02) = 0.170% kept HA VAL 99 - HB3 LYS+ 55 14.96 +/- 4.07 1.353% * 0.5581% (0.13 0.02 0.02) = 0.116% kept HA VAL 99 - HB2 GLU- 75 14.36 +/- 3.29 3.969% * 0.1160% (0.03 0.02 0.02) = 0.071% HA GLN 16 - HB3 LYS+ 55 22.68 +/- 4.87 0.417% * 0.8860% (0.20 0.02 0.02) = 0.057% HA VAL 99 - HB VAL 13 21.34 +/- 3.47 0.473% * 0.4726% (0.11 0.02 0.02) = 0.034% HA VAL 99 - HB2 PRO 116 19.92 +/- 4.61 1.308% * 0.1023% (0.02 0.02 0.02) = 0.021% Distance limit 4.80 A violated in 0 structures by 0.30 A, kept. Not enough total support, support cutoff is 0.48 Peak unassigned. Peak 3576 (3.85, 1.95, 32.81 ppm): 44 chemical-shift based assignments, quality = 0.138, support = 2.04, residual support = 18.8: O HD2 PRO 116 - HB2 PRO 116 3.92 +/- 0.28 21.390% * 34.0880% (0.03 10.0 2.48 26.38) = 69.606% kept HB3 SER 88 - HB VAL 13 15.65 +/- 7.44 5.059% * 39.5288% (0.54 1.0 1.28 0.83) = 19.091% kept HA LYS+ 117 - HB2 PRO 116 4.68 +/- 0.80 15.437% * 3.4699% (0.10 1.0 0.59 3.49) = 5.113% kept HA2 GLY 114 - HB2 PRO 116 6.34 +/- 0.79 5.360% * 5.4575% (0.13 1.0 0.73 2.73) = 2.792% kept HB3 SER 77 - HB2 GLU- 75 6.85 +/- 1.05 4.983% * 4.3088% (0.14 1.0 0.54 0.02) = 2.050% kept HA LYS+ 117 - HB VAL 13 20.66 +/- 9.74 1.076% * 2.5165% (0.40 1.0 0.11 0.02) = 0.258% kept HA2 GLY 92 - HB VAL 13 11.96 +/- 5.74 5.203% * 0.5107% (0.10 1.0 0.09 0.02) = 0.254% kept HB2 SER 85 - HB VAL 13 16.50 +/- 6.49 2.327% * 0.6003% (0.53 1.0 0.02 0.02) = 0.133% kept HA GLU- 45 - HB3 LYS+ 55 11.95 +/- 3.12 2.237% * 0.5168% (0.45 1.0 0.02 0.02) = 0.110% kept HB3 SER 77 - HB VAL 13 19.43 +/- 7.17 1.506% * 0.5807% (0.51 1.0 0.02 0.02) = 0.083% HB3 SER 27 - HB3 LYS+ 55 13.97 +/- 3.94 0.901% * 0.5512% (0.48 1.0 0.02 0.02) = 0.047% HB3 SER 77 - HB3 LYS+ 55 19.95 +/- 6.77 0.506% * 0.7391% (0.65 1.0 0.02 0.02) = 0.036% HD3 PRO 35 - HB VAL 13 12.43 +/- 3.43 2.133% * 0.1669% (0.15 1.0 0.02 0.02) = 0.034% HA2 GLY 114 - HB VAL 13 22.73 +/- 8.94 0.580% * 0.5807% (0.51 1.0 0.02 0.02) = 0.032% HA2 GLY 114 - HB3 LYS+ 55 22.25 +/- 6.71 0.446% * 0.7391% (0.65 1.0 0.02 0.02) = 0.031% HA2 GLY 114 - HB2 GLU- 75 13.52 +/- 4.58 1.990% * 0.1596% (0.14 1.0 0.02 0.02) = 0.030% HB2 SER 85 - HB3 LYS+ 55 20.22 +/- 5.15 0.400% * 0.7641% (0.67 1.0 0.02 0.02) = 0.029% HD2 PRO 86 - HB VAL 13 16.60 +/- 6.50 2.710% * 0.1033% (0.09 1.0 0.02 0.02) = 0.027% HA LYS+ 117 - HB3 LYS+ 55 22.82 +/- 7.28 0.464% * 0.5853% (0.51 1.0 0.02 0.02) = 0.026% HB3 SER 88 - HB2 PRO 116 20.34 +/- 7.30 1.405% * 0.1590% (0.14 1.0 0.02 0.02) = 0.021% HA2 GLY 92 - HB2 PRO 116 18.61 +/- 8.91 6.305% * 0.0302% (0.03 1.0 0.02 0.02) = 0.018% HB2 SER 85 - HB2 GLU- 75 11.92 +/- 2.86 1.097% * 0.1650% (0.14 1.0 0.02 0.02) = 0.017% HB3 SER 88 - HB2 GLU- 75 15.29 +/- 4.55 0.997% * 0.1698% (0.15 1.0 0.02 0.02) = 0.016% HA GLU- 45 - HB VAL 13 21.43 +/- 4.82 0.304% * 0.4060% (0.36 1.0 0.02 0.02) = 0.012% HB3 SER 88 - HB3 LYS+ 55 24.46 +/- 5.31 0.156% * 0.7865% (0.69 1.0 0.02 0.02) = 0.012% HA LYS+ 117 - HB2 GLU- 75 13.78 +/- 3.13 0.870% * 0.1264% (0.11 1.0 0.02 0.02) = 0.010% HB3 SER 77 - HB2 PRO 116 15.89 +/- 4.00 0.643% * 0.1494% (0.13 1.0 0.02 0.02) = 0.009% HB3 SER 27 - HB2 GLU- 75 17.09 +/- 5.80 0.757% * 0.1190% (0.10 1.0 0.02 0.02) = 0.009% HD2 PRO 116 - HB VAL 13 21.48 +/- 8.93 0.602% * 0.1325% (0.12 1.0 0.02 0.02) = 0.008% HB2 SER 85 - HB2 PRO 116 18.39 +/- 5.05 0.509% * 0.1545% (0.14 1.0 0.02 0.02) = 0.008% HA GLU- 45 - HB2 GLU- 75 14.45 +/- 2.78 0.686% * 0.1116% (0.10 1.0 0.02 0.02) = 0.007% HA GLU- 45 - HB2 PRO 116 18.09 +/- 6.07 0.725% * 0.1045% (0.09 1.0 0.02 0.02) = 0.007% HB3 SER 27 - HB VAL 13 21.46 +/- 3.40 0.170% * 0.4330% (0.38 1.0 0.02 0.02) = 0.007% HD2 PRO 116 - HB2 GLU- 75 12.70 +/- 4.01 1.983% * 0.0364% (0.03 1.0 0.02 0.02) = 0.007% HD2 PRO 116 - HB3 LYS+ 55 22.06 +/- 6.65 0.415% * 0.1686% (0.15 1.0 0.02 0.02) = 0.007% HD3 PRO 35 - HB3 LYS+ 55 20.33 +/- 4.27 0.327% * 0.2125% (0.19 1.0 0.02 0.02) = 0.007% HA2 GLY 92 - HB2 GLU- 75 15.00 +/- 6.96 2.114% * 0.0322% (0.03 1.0 0.02 0.02) = 0.007% HD2 PRO 86 - HB3 LYS+ 55 20.88 +/- 6.03 0.479% * 0.1315% (0.12 1.0 0.02 0.02) = 0.006% HD3 PRO 35 - HB2 GLU- 75 15.19 +/- 3.47 1.136% * 0.0459% (0.04 1.0 0.02 0.02) = 0.005% HD2 PRO 86 - HB2 GLU- 75 12.26 +/- 3.59 1.757% * 0.0284% (0.02 1.0 0.02 0.02) = 0.005% HB3 SER 27 - HB2 PRO 116 21.71 +/- 6.69 0.416% * 0.1114% (0.10 1.0 0.02 0.02) = 0.004% HA2 GLY 92 - HB3 LYS+ 55 24.19 +/- 4.94 0.228% * 0.1492% (0.13 1.0 0.02 0.02) = 0.003% HD3 PRO 35 - HB2 PRO 116 18.71 +/- 5.87 0.750% * 0.0430% (0.04 1.0 0.02 0.02) = 0.003% HD2 PRO 86 - HB2 PRO 116 19.12 +/- 5.14 0.462% * 0.0266% (0.02 1.0 0.02 0.02) = 0.001% Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 3577 (8.27, 2.26, 32.16 ppm): 18 chemical-shift based assignments, quality = 0.424, support = 0.0239, residual support = 0.02: HN ASP- 115 - HB3 PRO 112 5.93 +/- 2.14 25.296% * 3.8768% (0.26 0.02 0.02) = 18.197% kept HN ASN 89 - HB3 PRO 112 19.26 +/- 6.88 10.199% * 8.5706% (0.57 0.02 0.02) = 16.220% kept HN GLN 16 - HB3 PRO 112 18.43 +/- 7.64 10.759% * 6.6084% (0.44 0.02 0.02) = 13.192% kept HN GLN 16 - HB VAL 80 17.04 +/- 6.32 7.034% * 9.4012% (0.63 0.02 0.02) = 12.270% kept HN ASP- 115 - HB VAL 80 17.35 +/- 5.96 10.300% * 5.5152% (0.37 0.02 0.02) = 10.541% kept HN ASN 89 - HB2 PRO 86 7.79 +/- 2.05 11.396% * 3.2176% (0.21 0.02 0.02) = 6.804% kept HN ASN 89 - HB VAL 80 14.82 +/- 4.45 2.473% * 12.1927% (0.81 0.02 0.02) = 5.594% kept HN ALA 91 - HB VAL 80 15.44 +/- 5.21 1.629% * 16.7246% (0.23 0.10 0.02) = 5.057% kept HN ASP- 28 - HB VAL 80 17.32 +/- 5.25 1.716% * 8.9327% (0.60 0.02 0.02) = 2.843% kept HN ASP- 28 - HB3 PRO 112 17.47 +/- 5.03 2.303% * 6.2791% (0.42 0.02 0.02) = 2.683% kept HN GLN 16 - HB2 PRO 86 16.88 +/- 6.33 4.519% * 2.4810% (0.17 0.02 0.02) = 2.080% kept HN ALA 91 - HB3 PRO 112 18.31 +/- 7.08 3.857% * 2.4042% (0.16 0.02 0.02) = 1.721% kept HN THR 106 - HB3 PRO 112 15.35 +/- 3.67 1.547% * 3.2453% (0.22 0.02 0.02) = 0.932% kept HN ALA 91 - HB2 PRO 86 11.86 +/- 2.85 4.351% * 0.9026% (0.06 0.02 0.02) = 0.729% kept HN THR 106 - HB VAL 80 22.42 +/- 6.23 0.611% * 4.6169% (0.31 0.02 0.02) = 0.524% kept HN ASP- 115 - HB2 PRO 86 21.61 +/- 5.60 1.253% * 1.4554% (0.10 0.02 0.02) = 0.338% kept HN ASP- 28 - HB2 PRO 86 21.74 +/- 4.99 0.497% * 2.3573% (0.16 0.02 0.02) = 0.217% kept HN THR 106 - HB2 PRO 86 27.44 +/- 5.99 0.260% * 1.2184% (0.08 0.02 0.02) = 0.059% Distance limit 5.00 A violated in 0 structures by 0.02 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. Peak 3578 (0.72, 2.35, 31.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3579 (0.91, 2.35, 31.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3580 (2.07, 2.06, 32.18 ppm): 2 diagonal assignments: HB3 GLU- 75 - HB3 GLU- 75 (0.47) kept HB VAL 62 - HB VAL 62 (0.27) kept Peak 3581 (0.96, 2.06, 32.18 ppm): 16 chemical-shift based assignments, quality = 0.167, support = 2.8, residual support = 39.5: O QG2 VAL 62 - HB VAL 62 2.12 +/- 0.02 59.346% * 86.6534% (0.16 10.0 2.85 40.31) = 98.058% kept QG2 VAL 73 - HB3 GLU- 75 6.24 +/- 1.89 14.801% * 5.9702% (0.35 1.0 0.65 0.02) = 1.685% kept QG2 VAL 99 - HB VAL 62 10.59 +/- 3.15 1.581% * 5.6888% (0.29 1.0 0.75 0.02) = 0.172% kept QG2 ILE 29 - HB3 GLU- 75 10.52 +/- 3.70 11.809% * 0.1941% (0.37 1.0 0.02 0.02) = 0.044% HB2 ARG+ 84 - HB3 GLU- 75 10.32 +/- 3.52 2.014% * 0.5524% (0.09 1.0 0.24 0.02) = 0.021% QG2 VAL 99 - HB3 GLU- 75 10.81 +/- 2.72 2.119% * 0.2650% (0.50 1.0 0.02 0.02) = 0.011% QD1 LEU 17 - HB3 GLU- 75 10.42 +/- 4.77 2.757% * 0.0595% (0.11 1.0 0.02 0.02) = 0.003% QG2 VAL 62 - HB3 GLU- 75 12.13 +/- 2.76 0.537% * 0.1514% (0.29 1.0 0.02 0.02) = 0.002% QG2 ILE 29 - HB VAL 62 11.00 +/- 2.37 0.648% * 0.1111% (0.21 1.0 0.02 0.02) = 0.001% QD1 LEU 17 - HB VAL 62 14.58 +/- 3.96 1.945% * 0.0341% (0.06 1.0 0.02 0.02) = 0.001% QG2 VAL 73 - HB VAL 62 14.69 +/- 3.95 0.440% * 0.1051% (0.20 1.0 0.02 0.02) = 0.001% QG2 VAL 105 - HB3 GLU- 75 15.13 +/- 4.80 0.639% * 0.0529% (0.10 1.0 0.02 0.02) = 0.001% QG1 VAL 105 - HB3 GLU- 75 15.80 +/- 4.79 0.440% * 0.0667% (0.13 1.0 0.02 0.02) = 0.001% QG1 VAL 105 - HB VAL 62 15.26 +/- 3.58 0.331% * 0.0382% (0.07 1.0 0.02 0.02) = 0.000% QG2 VAL 105 - HB VAL 62 14.56 +/- 3.32 0.383% * 0.0303% (0.06 1.0 0.02 0.02) = 0.000% HB2 ARG+ 84 - HB VAL 62 18.49 +/- 5.13 0.210% * 0.0268% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 3582 (0.75, 2.06, 32.18 ppm): 12 chemical-shift based assignments, quality = 0.215, support = 1.64, residual support = 7.18: QG2 ILE 48 - HB VAL 62 5.85 +/- 2.92 22.473% * 20.7042% (0.13 1.96 19.59) = 33.037% kept HG3 LYS+ 66 - HB3 GLU- 75 8.91 +/- 3.15 10.642% * 33.6155% (0.41 1.02 0.23) = 25.401% kept QD1 ILE 68 - HB3 GLU- 75 6.99 +/- 1.85 14.118% * 23.0319% (0.23 1.24 0.65) = 23.087% kept QG2 ILE 101 - HB3 GLU- 75 11.32 +/- 4.76 13.075% * 18.4122% (0.09 2.62 2.89) = 17.093% kept QG1 VAL 40 - HB3 GLU- 75 12.23 +/- 3.65 4.660% * 1.6697% (0.21 0.10 0.02) = 0.552% kept HG3 LYS+ 44 - HB VAL 62 9.32 +/- 4.48 8.073% * 0.3789% (0.23 0.02 0.02) = 0.217% kept QG1 VAL 40 - HB VAL 62 10.44 +/- 4.65 11.855% * 0.1946% (0.12 0.02 0.02) = 0.164% kept HG3 LYS+ 44 - HB3 GLU- 75 14.00 +/- 4.17 3.146% * 0.6619% (0.41 0.02 0.02) = 0.148% kept QG2 ILE 101 - HB VAL 62 11.11 +/- 3.41 5.102% * 0.3707% (0.05 0.09 0.02) = 0.134% kept HG3 LYS+ 66 - HB VAL 62 11.06 +/- 2.25 3.095% * 0.3789% (0.23 0.02 0.02) = 0.083% QG2 ILE 48 - HB3 GLU- 75 12.20 +/- 2.67 2.331% * 0.3694% (0.23 0.02 0.02) = 0.061% QD1 ILE 68 - HB VAL 62 13.03 +/- 2.29 1.430% * 0.2122% (0.13 0.02 0.02) = 0.022% Distance limit 5.00 A violated in 0 structures by 0.02 A, kept. Peak 3583 (1.19, 1.44, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3584 (0.72, 1.63, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3585 (0.55, 1.63, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3586 (0.55, 1.44, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3587 (0.36, 1.63, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3588 (0.36, 1.44, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3589 (1.19, 1.63, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3590 (1.63, 1.63, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3591 (1.63, 1.44, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3592 (1.44, 1.63, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3593 (4.27, 1.63, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3594 (1.46, 1.61, 31.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3595 (4.29, 1.61, 31.95 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3596 (4.59, 1.71, 32.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3597 (1.45, 1.70, 32.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3598 (3.61, 2.18, 32.19 ppm): 6 chemical-shift based assignments, quality = 0.26, support = 4.46, residual support = 49.9: O HD2 PRO 104 - HB3 PRO 104 3.81 +/- 0.26 60.363% * 85.2566% (0.27 10.0 1.00 4.67 52.46) = 94.659% kept T HD2 PRO 112 - HB3 GLU- 75 10.39 +/- 5.61 20.245% * 14.2327% (0.12 1.0 10.00 0.75 4.95) = 5.300% kept T HD2 PRO 31 - HB3 GLU- 75 13.77 +/- 5.20 14.375% * 0.1034% (0.03 1.0 10.00 0.02 0.02) = 0.027% T HD2 PRO 104 - HB3 GLU- 75 17.53 +/- 5.13 2.022% * 0.1864% (0.06 1.0 10.00 0.02 0.02) = 0.007% HD2 PRO 112 - HB3 PRO 104 14.73 +/- 3.44 2.042% * 0.1736% (0.55 1.0 1.00 0.02 0.02) = 0.007% HD2 PRO 31 - HB3 PRO 104 19.62 +/- 5.04 0.954% * 0.0473% (0.15 1.0 1.00 0.02 0.02) = 0.001% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 3599 (3.76, 1.85, 32.26 ppm): 4 chemical-shift based assignments, quality = 0.501, support = 5.07, residual support = 52.5: O HD3 PRO 104 - HB2 PRO 104 3.96 +/- 0.16 87.327% * 99.9148% (0.50 10.0 5.07 52.46) = 99.997% kept HD3 PRO 104 - HB2 PRO 59 16.45 +/- 4.43 4.337% * 0.0243% (0.12 1.0 0.02 0.02) = 0.001% HA LEU 43 - HB2 PRO 59 13.46 +/- 3.30 7.199% * 0.0119% (0.06 1.0 0.02 0.02) = 0.001% HA LEU 43 - HB2 PRO 104 19.79 +/- 4.56 1.137% * 0.0491% (0.25 1.0 0.02 0.02) = 0.001% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 3600 (7.34, 7.37, 32.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3601 (7.34, 7.31, 32.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3602 (2.58, 2.58, 32.91 ppm): 4 chemical-shift based assignments, quality = 0.0404, support = 0.02, residual support = 1.26: T HB2 PHE 34 - HB3 PRO 35 5.82 +/- 0.58 81.774% * 14.5845% (0.02 10.00 0.02 1.52) = 82.760% kept T HA1 GLY 58 - HB3 PRO 35 20.83 +/- 3.36 2.680% * 81.6879% (0.13 10.00 0.02 0.02) = 15.192% kept HG2 MET 118 - HB3 PRO 35 20.03 +/- 6.72 9.034% * 2.0765% (0.03 1.00 0.02 0.02) = 1.302% kept HG2 PRO 112 - HB3 PRO 35 20.29 +/- 3.93 6.512% * 1.6510% (0.03 1.00 0.02 0.02) = 0.746% kept Distance limit 3.26 A violated in 20 structures by 2.54 A, eliminated. Peak unassigned. Peak 3603 (1.96, 2.58, 32.91 ppm): 11 chemical-shift based assignments, quality = 0.083, support = 0.02, residual support = 0.02: T HB2 GLU- 10 - HB3 PRO 35 13.26 +/- 5.71 20.752% * 12.1016% (0.05 10.00 0.02 0.02) = 28.677% kept T HB2 GLU- 75 - HB3 PRO 35 17.30 +/- 3.62 10.510% * 22.9504% (0.09 10.00 0.02 0.02) = 27.544% kept T HB3 GLU- 109 - HB3 PRO 35 24.93 +/- 5.27 3.658% * 34.2380% (0.13 10.00 0.02 0.02) = 14.303% kept T HB2 PRO 116 - HB3 PRO 35 20.49 +/- 5.93 7.686% * 12.1016% (0.05 10.00 0.02 0.02) = 10.621% kept HB VAL 13 - HB3 PRO 35 13.00 +/- 4.16 18.619% * 3.5399% (0.13 1.00 0.02 0.02) = 7.526% kept HG3 PRO 31 - HB3 PRO 35 17.38 +/- 0.85 8.381% * 3.0774% (0.12 1.00 0.02 0.02) = 2.945% kept HG3 PRO 116 - HB3 PRO 35 20.91 +/- 5.82 6.734% * 3.5477% (0.14 1.00 0.02 0.02) = 2.728% kept HB VAL 73 - HB3 PRO 35 19.10 +/- 5.48 9.158% * 2.1518% (0.08 1.00 0.02 0.02) = 2.250% kept HB3 LYS+ 55 - HB3 PRO 35 22.70 +/- 4.30 5.003% * 2.9633% (0.11 1.00 0.02 0.02) = 1.693% kept HG2 PRO 112 - HB3 PRO 35 20.29 +/- 3.93 6.763% * 1.4618% (0.06 1.00 0.02 0.02) = 1.129% kept HG3 PRO 104 - HB3 PRO 35 27.64 +/- 3.63 2.737% * 1.8665% (0.07 1.00 0.02 0.02) = 0.583% kept Distance limit 3.48 A violated in 19 structures by 5.88 A, eliminated. Peak unassigned. Peak 3604 (2.36, 2.36, 31.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3605 (2.32, 2.32, 32.16 ppm): 3 diagonal assignments: HB3 PRO 86 - HB3 PRO 86 (0.83) kept HB2 PRO 86 - HB2 PRO 86 (0.11) kept HB3 PRO 116 - HB3 PRO 116 (0.08) kept Peak 3606 (1.96, 1.95, 32.25 ppm): 2 diagonal assignments: HB2 GLU- 75 - HB2 GLU- 75 (0.31) kept HB2 PRO 116 - HB2 PRO 116 (0.13) kept Peak 3607 (1.96, 2.32, 32.25 ppm): 33 chemical-shift based assignments, quality = 0.219, support = 3.32, residual support = 26.4: O HG3 PRO 116 - HB3 PRO 116 2.52 +/- 0.27 24.318% * 70.7543% (0.32 10.0 1.00 3.00 26.38) = 51.703% kept O T HB2 PRO 116 - HB3 PRO 116 1.75 +/- 0.00 66.529% * 24.1349% (0.11 10.0 10.00 3.66 26.38) = 48.248% kept T HB2 GLU- 75 - HB3 PRO 116 13.28 +/- 4.24 1.660% * 0.4577% (0.21 1.0 10.00 0.02 0.02) = 0.023% T HB2 GLU- 75 - HB3 PRO 86 14.57 +/- 3.62 0.245% * 1.1609% (0.53 1.0 10.00 0.02 0.02) = 0.009% T HB2 GLU- 75 - HB2 PRO 86 15.29 +/- 3.61 0.182% * 0.5164% (0.23 1.0 10.00 0.02 0.02) = 0.003% HB3 GLU- 109 - HB3 PRO 116 15.15 +/- 3.83 1.190% * 0.0683% (0.31 1.0 1.00 0.02 0.02) = 0.002% HG2 PRO 112 - HB3 PRO 116 10.14 +/- 2.77 1.623% * 0.0292% (0.13 1.0 1.00 0.02 0.02) = 0.001% T HB2 PRO 116 - HB3 PRO 86 21.47 +/- 5.12 0.075% * 0.6121% (0.28 1.0 10.00 0.02 0.02) = 0.001% HG3 PRO 31 - HB3 PRO 86 19.12 +/- 5.35 0.279% * 0.1557% (0.71 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 31 - HB3 PRO 116 18.73 +/- 7.07 0.606% * 0.0614% (0.28 1.0 1.00 0.02 0.02) = 0.001% HB VAL 13 - HB3 PRO 86 17.61 +/- 6.50 0.198% * 0.1791% (0.81 1.0 1.00 0.02 0.02) = 0.001% T HB2 PRO 116 - HB2 PRO 86 21.81 +/- 5.22 0.075% * 0.2723% (0.12 1.0 10.00 0.02 0.02) = 0.001% HB VAL 13 - HB2 PRO 86 17.55 +/- 6.90 0.247% * 0.0797% (0.36 1.0 1.00 0.02 0.02) = 0.001% HB VAL 73 - HB3 PRO 86 17.34 +/- 4.10 0.162% * 0.1088% (0.49 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 31 - HB2 PRO 86 19.60 +/- 5.32 0.211% * 0.0692% (0.31 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 116 - HB3 PRO 86 21.82 +/- 5.14 0.078% * 0.1795% (0.81 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 10 - HB3 PRO 86 19.07 +/- 7.03 0.219% * 0.0612% (0.28 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 55 - HB3 PRO 116 22.15 +/- 7.46 0.223% * 0.0591% (0.27 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 55 - HB3 PRO 86 22.27 +/- 5.96 0.078% * 0.1499% (0.68 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HB3 PRO 116 13.99 +/- 3.38 0.270% * 0.0429% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 10 - HB2 PRO 86 18.94 +/- 7.47 0.365% * 0.0272% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 109 - HB3 PRO 86 24.09 +/- 5.75 0.053% * 0.1732% (0.79 1.0 1.00 0.02 0.02) = 0.000% HB VAL 13 - HB3 PRO 116 21.59 +/- 9.03 0.129% * 0.0706% (0.32 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HB2 PRO 86 17.99 +/- 4.22 0.165% * 0.0484% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 10 - HB3 PRO 116 22.23 +/- 8.49 0.329% * 0.0241% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 55 - HB2 PRO 86 22.83 +/- 6.33 0.093% * 0.0667% (0.30 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 116 - HB2 PRO 86 22.19 +/- 5.32 0.077% * 0.0798% (0.36 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 PRO 86 19.75 +/- 3.52 0.065% * 0.0739% (0.34 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 109 - HB2 PRO 86 24.52 +/- 5.88 0.050% * 0.0770% (0.35 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HB3 PRO 116 21.22 +/- 4.93 0.091% * 0.0372% (0.17 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HB3 PRO 86 26.45 +/- 4.78 0.029% * 0.0944% (0.43 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HB2 PRO 86 20.36 +/- 3.54 0.058% * 0.0329% (0.15 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HB2 PRO 86 27.05 +/- 4.81 0.028% * 0.0420% (0.19 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 3608 (2.36, 2.36, 34.32 ppm): 1 diagonal assignment: HB2 LYS+ 78 - HB2 LYS+ 78 (0.10) kept Peak 3609 (9.04, 2.40, 34.10 ppm): 2 chemical-shift based assignments, quality = 0.669, support = 4.74, residual support = 31.7: HN THR 79 - HB2 LYS+ 78 2.74 +/- 0.69 97.136% * 99.6012% (0.67 4.74 31.66) = 99.988% kept HN GLY 30 - HB2 LYS+ 78 16.19 +/- 5.13 2.864% * 0.3988% (0.63 0.02 0.02) = 0.012% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 3610 (7.59, 2.40, 34.10 ppm): 6 chemical-shift based assignments, quality = 0.634, support = 5.72, residual support = 30.3: O HN LYS+ 78 - HB2 LYS+ 78 3.17 +/- 0.36 86.874% * 99.7575% (0.63 10.0 5.72 30.34) = 99.994% kept HD21 ASN 15 - HB2 LYS+ 78 19.48 +/- 6.29 1.354% * 0.1090% (0.69 1.0 0.02 0.02) = 0.002% HN ASP- 25 - HB2 LYS+ 78 20.66 +/- 7.15 2.337% * 0.0585% (0.37 1.0 0.02 0.02) = 0.002% HN VAL 65 - HB2 LYS+ 78 14.38 +/- 4.70 3.833% * 0.0277% (0.18 1.0 0.02 0.02) = 0.001% HD22 ASN 119 - HB2 LYS+ 78 14.14 +/- 4.53 3.135% * 0.0277% (0.18 1.0 0.02 0.02) = 0.001% HD21 ASN 57 - HB2 LYS+ 78 20.19 +/- 7.19 2.468% * 0.0195% (0.12 1.0 0.02 0.02) = 0.001% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 3611 (6.71, 2.40, 34.10 ppm): 1 chemical-shift based assignment, quality = 0.197, support = 1.0, residual support = 3.05: T QE TYR 83 - HB2 LYS+ 78 5.02 +/- 2.39 100.000% *100.0000% (0.20 10.00 1.00 3.05) = 100.000% kept Distance limit 5.40 A violated in 4 structures by 0.88 A, kept. Not enough quality. Peak unassigned. Peak 3612 (4.56, 2.40, 34.10 ppm): 5 chemical-shift based assignments, quality = 0.514, support = 3.07, residual support = 30.3: O HA LYS+ 78 - HB2 LYS+ 78 2.88 +/- 0.21 93.268% * 99.6824% (0.51 10.0 3.07 30.34) = 99.995% kept HA LEU 17 - HB2 LYS+ 78 15.08 +/- 4.70 1.534% * 0.1049% (0.54 1.0 0.02 0.02) = 0.002% HA ALA 103 - HB2 LYS+ 78 20.64 +/- 8.14 3.103% * 0.0424% (0.22 1.0 0.02 0.02) = 0.001% HA LYS+ 55 - HB2 LYS+ 78 20.85 +/- 6.74 0.781% * 0.1361% (0.70 1.0 0.02 0.02) = 0.001% HA LYS+ 72 - HB2 LYS+ 78 13.55 +/- 2.21 1.314% * 0.0342% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3613 (2.40, 2.40, 34.10 ppm): 1 diagonal assignment: HB2 LYS+ 78 - HB2 LYS+ 78 (0.46) kept Peak 3614 (7.36, 2.24, 33.78 ppm): 16 chemical-shift based assignments, quality = 0.652, support = 1.94, residual support = 36.3: O HE22 GLN 102 - HG3 GLN 102 3.26 +/- 0.61 65.202% * 99.7067% (0.65 10.0 1.94 36.29) = 99.993% kept HZ2 TRP 51 - HG3 GLN 102 12.26 +/- 3.51 5.193% * 0.0248% (0.16 1.0 0.02 0.02) = 0.002% QE PHE 34 - HG3 GLN 16 9.10 +/- 2.34 6.411% * 0.0114% (0.07 1.0 0.02 2.31) = 0.001% QE PHE 34 - HG3 MET 97 8.17 +/- 1.64 7.760% * 0.0058% (0.04 1.0 0.02 0.02) = 0.001% HZ PHE 34 - HG3 MET 97 9.81 +/- 2.13 6.563% * 0.0058% (0.04 1.0 0.02 0.02) = 0.001% HZ PHE 34 - HG3 GLN 16 11.10 +/- 2.55 3.249% * 0.0114% (0.07 1.0 0.02 2.31) = 0.001% HE22 GLN 102 - HG3 MET 97 15.79 +/- 2.21 0.789% * 0.0240% (0.15 1.0 0.02 0.02) = 0.000% HE22 GLN 102 - HG3 MET 126 26.70 +/- 5.92 0.269% * 0.0559% (0.35 1.0 0.02 0.02) = 0.000% QE PHE 34 - HG3 GLN 102 17.20 +/- 2.45 0.590% * 0.0248% (0.16 1.0 0.02 0.02) = 0.000% HZ PHE 34 - HG3 GLN 102 19.05 +/- 3.10 0.460% * 0.0248% (0.16 1.0 0.02 0.02) = 0.000% HE22 GLN 102 - HG3 GLN 16 23.48 +/- 2.17 0.232% * 0.0472% (0.30 1.0 0.02 0.02) = 0.000% HZ2 TRP 51 - HG3 MET 97 13.70 +/- 2.78 1.640% * 0.0058% (0.04 1.0 0.02 0.02) = 0.000% HZ2 TRP 51 - HG3 GLN 16 20.36 +/- 3.75 0.593% * 0.0114% (0.07 1.0 0.02 0.02) = 0.000% QE PHE 34 - HG3 MET 126 23.15 +/- 4.96 0.482% * 0.0135% (0.09 1.0 0.02 0.02) = 0.000% HZ PHE 34 - HG3 MET 126 25.96 +/- 5.72 0.329% * 0.0135% (0.09 1.0 0.02 0.02) = 0.000% HZ2 TRP 51 - HG3 MET 126 28.26 +/- 5.96 0.237% * 0.0135% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 3615 (8.19, 2.24, 33.78 ppm): 24 chemical-shift based assignments, quality = 0.297, support = 1.04, residual support = 5.85: HN ASN 119 - HG3 GLN 16 14.96 +/- 9.33 15.611% * 59.9701% (0.31 1.37 3.53) = 59.520% kept HN ALA 33 - HG3 GLN 16 7.12 +/- 4.21 24.381% * 23.2560% (0.28 0.59 10.38) = 36.049% kept HN ALA 11 - HG3 GLN 16 8.79 +/- 2.34 8.924% * 4.0195% (0.06 0.45 0.02) = 2.281% kept HN ASN 119 - HG3 GLN 102 21.52 +/- 6.22 7.652% * 1.9080% (0.68 0.02 0.02) = 0.928% kept HN ALA 33 - HG3 MET 97 10.86 +/- 3.26 9.937% * 0.3999% (0.14 0.02 0.02) = 0.253% kept HN ASN 119 - HG3 MET 126 16.85 +/- 3.74 3.726% * 1.0372% (0.37 0.02 0.02) = 0.246% kept HN LYS+ 117 - HG3 GLN 16 17.11 +/- 8.79 4.282% * 0.5877% (0.21 0.02 0.02) = 0.160% kept HN SER 41 - HG3 MET 97 12.90 +/- 3.52 7.212% * 0.1730% (0.06 0.02 0.02) = 0.079% HN LYS+ 117 - HG3 GLN 102 21.42 +/- 5.69 0.894% * 1.2790% (0.46 0.02 0.02) = 0.073% HN GLU- 45 - HG3 GLN 102 15.49 +/- 3.92 1.980% * 0.4930% (0.18 0.02 0.02) = 0.062% HN SER 41 - HG3 GLN 102 19.02 +/- 3.67 1.078% * 0.7420% (0.26 0.02 0.02) = 0.051% HN ALA 33 - HG3 MET 126 27.06 +/- 6.74 0.751% * 0.9323% (0.33 0.02 0.02) = 0.045% HN ALA 33 - HG3 GLN 102 22.48 +/- 2.60 0.397% * 1.7149% (0.61 0.02 0.02) = 0.043% HN LYS+ 117 - HG3 MET 126 18.61 +/- 3.56 0.964% * 0.6953% (0.25 0.02 0.02) = 0.043% HN GLU- 45 - HG3 MET 97 13.10 +/- 2.80 4.340% * 0.1150% (0.04 0.02 0.02) = 0.032% HN SER 41 - HG3 GLN 16 16.07 +/- 3.08 1.376% * 0.3410% (0.12 0.02 0.02) = 0.030% HN ASN 119 - HG3 MET 97 18.91 +/- 4.90 0.853% * 0.4449% (0.16 0.02 0.02) = 0.024% HN LYS+ 117 - HG3 MET 97 19.98 +/- 4.94 1.196% * 0.2982% (0.11 0.02 0.02) = 0.023% HN GLU- 45 - HG3 GLN 16 16.04 +/- 3.44 1.463% * 0.2265% (0.08 0.02 0.02) = 0.021% HN ALA 11 - HG3 MET 126 29.26 +/- 9.62 1.061% * 0.2127% (0.08 0.02 0.02) = 0.014% HN SER 41 - HG3 MET 126 26.09 +/- 4.05 0.362% * 0.4034% (0.14 0.02 0.02) = 0.009% HN ALA 11 - HG3 MET 97 17.98 +/- 4.91 1.060% * 0.0912% (0.03 0.02 0.02) = 0.006% HN GLU- 45 - HG3 MET 126 25.56 +/- 5.09 0.331% * 0.2680% (0.10 0.02 0.02) = 0.006% HN ALA 11 - HG3 GLN 102 29.65 +/- 3.53 0.169% * 0.3913% (0.14 0.02 0.02) = 0.004% Distance limit 5.06 A violated in 2 structures by 0.26 A, kept. Peak 3616 (7.36, 2.11, 33.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3617 (8.19, 2.11, 33.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3618 (8.92, 2.11, 33.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3619 (9.07, 1.85, 34.49 ppm): 6 chemical-shift based assignments, quality = 0.954, support = 2.69, residual support = 19.2: O HN LYS+ 66 - HB2 LYS+ 66 2.96 +/- 0.52 81.929% * 99.6963% (0.95 10.0 2.69 19.21) = 99.984% kept HN LYS+ 66 - HB3 LYS+ 60 11.37 +/- 3.72 10.031% * 0.0878% (0.84 1.0 0.02 0.02) = 0.011% HN GLU- 54 - HB2 LYS+ 66 16.09 +/- 4.95 2.410% * 0.0977% (0.94 1.0 0.02 0.02) = 0.003% HN GLU- 54 - HB3 LYS+ 60 13.56 +/- 3.11 1.649% * 0.0861% (0.82 1.0 0.02 0.02) = 0.002% HN LYS+ 66 - HB3 LYS+ 72 11.21 +/- 2.44 3.310% * 0.0162% (0.16 1.0 0.02 0.02) = 0.001% HN GLU- 54 - HB3 LYS+ 72 21.55 +/- 6.19 0.670% * 0.0159% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 3620 (6.65, 2.11, 33.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3621 (6.66, 2.24, 33.78 ppm): 4 chemical-shift based assignments, quality = 0.344, support = 1.83, residual support = 36.3: O HE21 GLN 102 - HG3 GLN 102 3.59 +/- 0.55 97.408% * 99.8651% (0.34 10.0 1.83 36.29) = 99.999% kept HE21 GLN 102 - HG3 MET 97 15.91 +/- 2.35 1.763% * 0.0255% (0.08 1.0 0.02 0.02) = 0.000% HE21 GLN 102 - HG3 MET 126 26.73 +/- 6.17 0.451% * 0.0593% (0.19 1.0 0.02 0.02) = 0.000% HE21 GLN 102 - HG3 GLN 16 23.70 +/- 2.43 0.379% * 0.0502% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3622 (-0.03, 1.85, 33.99 ppm): 2 chemical-shift based assignments, quality = 0.841, support = 0.657, residual support = 1.21: T QD1 LEU 74 - HB3 LYS+ 72 4.30 +/- 1.41 81.824% * 96.6258% (0.84 10.00 0.66 1.22) = 99.230% kept T QD1 LEU 74 - HB VAL 94 13.43 +/- 5.33 18.176% * 3.3742% (0.97 10.00 0.02 0.02) = 0.770% kept Distance limit 5.34 A violated in 0 structures by 0.15 A, kept. Peak 3623 (0.01, 2.21, 34.10 ppm): 8 chemical-shift based assignments, quality = 0.745, support = 0.931, residual support = 3.81: QG2 ILE 19 - HG3 MET 97 4.87 +/- 1.44 51.281% * 86.9923% (0.75 1.00 0.94 3.85) = 99.162% kept T QG2 ILE 19 - HG3 GLN 102 15.35 +/- 1.82 1.740% * 9.2422% (0.37 10.00 0.02 0.02) = 0.357% kept QG2 ILE 19 - HB VAL 99 7.98 +/- 1.51 15.468% * 0.6607% (0.27 1.00 0.02 0.02) = 0.227% kept QG2 ILE 19 - HG3 GLN 16 9.07 +/- 1.77 16.498% * 0.4595% (0.19 1.00 0.02 0.02) = 0.168% kept QG2 ILE 19 - HG2 GLN 16 9.24 +/- 1.58 11.688% * 0.1446% (0.06 1.00 0.02 0.02) = 0.038% QG2 ILE 19 - HG3 MET 126 21.84 +/- 3.39 0.783% * 1.3212% (0.53 1.00 0.02 0.02) = 0.023% QG2 ILE 19 - HG2 MET 126 22.20 +/- 3.23 0.704% * 0.9606% (0.39 1.00 0.02 0.02) = 0.015% QG2 ILE 19 - HG2 GLN 102 15.00 +/- 1.68 1.839% * 0.2190% (0.09 1.00 0.02 0.02) = 0.009% Distance limit 4.98 A violated in 0 structures by 0.08 A, kept. Peak 3624 (0.02, 2.28, 34.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3625 (7.53, 1.67, 33.13 ppm): 1 chemical-shift based assignment, quality = 0.892, support = 3.88, residual support = 21.4: HN ASP- 82 - HB3 LYS+ 81 2.93 +/- 0.63 100.000% *100.0000% (0.89 3.88 21.39) = 100.000% kept Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 3626 (8.25, 1.67, 33.13 ppm): 9 chemical-shift based assignments, quality = 0.681, support = 6.11, residual support = 66.8: O HN LYS+ 81 - HB3 LYS+ 81 2.61 +/- 0.39 91.934% * 99.2857% (0.68 10.0 6.11 66.79) = 99.993% kept HN LEU 67 - HB3 LYS+ 81 14.02 +/- 2.71 1.157% * 0.0993% (0.68 1.0 0.02 0.02) = 0.001% HN ASP- 115 - HB3 LYS+ 81 18.68 +/- 5.42 0.872% * 0.1199% (0.82 1.0 0.02 0.02) = 0.001% HN SER 49 - HB3 LYS+ 81 18.82 +/- 5.36 1.612% * 0.0632% (0.43 1.0 0.02 0.02) = 0.001% HN GLN 16 - HB3 LYS+ 81 17.18 +/- 6.83 1.060% * 0.0840% (0.58 1.0 0.02 0.02) = 0.001% HN GLY 58 - HB3 LYS+ 81 18.99 +/- 7.23 0.886% * 0.0840% (0.58 1.0 0.02 0.02) = 0.001% HN GLU- 12 - HB3 LYS+ 81 20.68 +/- 6.38 0.427% * 0.1127% (0.77 1.0 0.02 0.02) = 0.001% HN ASN 89 - HB3 LYS+ 81 14.61 +/- 4.30 1.727% * 0.0257% (0.18 1.0 0.02 0.02) = 0.000% HN THR 106 - HB3 LYS+ 81 24.46 +/- 6.22 0.324% * 0.1254% (0.86 1.0 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 3627 (3.68, 1.67, 33.13 ppm): 4 chemical-shift based assignments, quality = 0.433, support = 4.25, residual support = 66.6: O HA LYS+ 81 - HB3 LYS+ 81 2.94 +/- 0.18 81.559% * 98.2263% (0.43 10.0 4.26 66.79) = 99.687% kept HB3 SER 69 - HB3 LYS+ 81 14.18 +/- 4.52 17.038% * 1.4617% (0.22 1.0 0.58 0.59) = 0.310% kept HD2 PRO 52 - HB3 LYS+ 81 20.23 +/- 6.40 0.620% * 0.1978% (0.87 1.0 0.02 0.02) = 0.002% HB2 TRP 51 - HB3 LYS+ 81 19.21 +/- 6.13 0.784% * 0.1142% (0.50 1.0 0.02 0.02) = 0.001% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 3628 (1.67, 1.67, 33.13 ppm): 1 diagonal assignment: HB3 LYS+ 81 - HB3 LYS+ 81 (0.89) kept Peak 3629 (7.76, 2.58, 32.91 ppm): 6 chemical-shift based assignments, quality = 0.127, support = 2.07, residual support = 2.2: HN ALA 37 - HB3 PRO 35 4.36 +/- 1.65 58.965% * 86.3693% (0.13 2.11 2.27) = 96.639% kept HN THR 46 - HB3 PRO 35 13.68 +/- 3.77 14.617% * 9.7330% (0.03 1.16 0.24) = 2.700% kept HN ALA 42 - HB3 PRO 35 10.35 +/- 2.45 15.102% * 2.1111% (0.02 0.37 0.02) = 0.605% kept HN VAL 87 - HB3 PRO 35 15.19 +/- 5.53 9.413% * 0.1489% (0.02 0.02 0.02) = 0.027% HN SER 124 - HB3 PRO 35 24.49 +/- 4.28 1.093% * 0.8334% (0.13 0.02 0.02) = 0.017% HN VAL 125 - HB3 PRO 35 26.09 +/- 4.31 0.810% * 0.8043% (0.13 0.02 0.02) = 0.012% Distance limit 5.50 A violated in 0 structures by 0.16 A, kept. Not enough quality. Peak unassigned. Peak 3630 (8.47, 3.07, 30.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3631 (8.85, 3.07, 30.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3632 (7.79, 2.86, 34.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3633 (8.82, 2.86, 34.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3634 (8.60, 1.37, 36.77 ppm): 5 chemical-shift based assignments, quality = 0.952, support = 4.54, residual support = 47.7: O HN LYS+ 20 - HB3 LYS+ 20 3.25 +/- 0.56 83.120% * 99.8723% (0.95 10.0 4.54 47.68) = 99.994% kept HN SER 85 - HB3 LYS+ 20 14.33 +/- 3.63 9.736% * 0.0205% (0.20 1.0 0.02 0.02) = 0.002% HN THR 39 - HB3 LYS+ 20 12.28 +/- 2.68 4.244% * 0.0425% (0.41 1.0 0.02 1.68) = 0.002% HN VAL 80 - HB3 LYS+ 20 14.85 +/- 3.57 1.878% * 0.0388% (0.37 1.0 0.02 0.02) = 0.001% HN VAL 73 - HB3 LYS+ 20 17.43 +/- 4.72 1.022% * 0.0258% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 3635 (4.96, 1.37, 36.77 ppm): 5 chemical-shift based assignments, quality = 0.787, support = 1.4, residual support = 6.0: HA HIS+ 98 - HB3 LYS+ 20 6.82 +/- 2.76 32.627% * 55.5059% (0.74 1.65 2.29) = 54.081% kept HA MET 97 - HB3 LYS+ 20 6.35 +/- 2.16 35.274% * 42.9293% (0.84 1.13 10.53) = 45.221% kept HA ALA 33 - HB3 LYS+ 20 7.97 +/- 1.39 23.400% * 0.8710% (0.96 0.02 0.02) = 0.609% kept HA ILE 101 - HB3 LYS+ 20 12.67 +/- 2.44 4.235% * 0.3940% (0.43 0.02 0.02) = 0.050% HA SER 69 - HB3 LYS+ 20 17.53 +/- 5.15 4.464% * 0.2998% (0.33 0.02 0.02) = 0.040% Distance limit 5.11 A violated in 1 structures by 0.32 A, kept. Peak 3636 (3.48, 1.37, 36.77 ppm): 5 chemical-shift based assignments, quality = 0.655, support = 2.1, residual support = 10.5: T HD3 PRO 31 - HB3 LYS+ 20 5.20 +/- 1.78 47.277% * 91.2886% (0.67 10.00 2.08 11.23) = 93.088% kept HA1 GLY 30 - HB3 LYS+ 20 5.66 +/- 1.83 37.584% * 8.5052% (0.51 1.00 2.43 0.17) = 6.895% kept HA VAL 40 - HB3 LYS+ 20 11.47 +/- 2.52 7.802% * 0.0453% (0.33 1.00 0.02 0.02) = 0.008% HA VAL 80 - HB3 LYS+ 20 14.29 +/- 3.40 5.663% * 0.0499% (0.36 1.00 0.02 0.02) = 0.006% HA1 GLY 71 - HB3 LYS+ 20 20.97 +/- 5.65 1.674% * 0.1110% (0.81 1.00 0.02 0.02) = 0.004% Distance limit 5.34 A violated in 3 structures by 0.43 A, kept. Peak 3637 (1.95, 1.37, 36.77 ppm): 12 chemical-shift based assignments, quality = 0.844, support = 2.08, residual support = 9.67: HG3 PRO 31 - HB3 LYS+ 20 5.58 +/- 1.70 33.506% * 66.1404% (0.96 1.00 2.14 11.23) = 82.022% kept HB ILE 29 - HB3 LYS+ 20 6.21 +/- 1.69 25.805% * 16.1699% (0.24 1.00 2.08 3.01) = 15.444% kept T HB3 LYS+ 55 - HB3 LYS+ 20 16.18 +/- 3.36 3.422% * 6.1045% (0.95 10.00 0.02 0.02) = 0.773% kept T HB2 GLU- 75 - HB3 LYS+ 20 13.05 +/- 4.00 3.656% * 5.4022% (0.84 10.00 0.02 0.02) = 0.731% kept T HB2 PRO 116 - HB3 LYS+ 20 18.11 +/- 6.29 4.654% * 3.5259% (0.55 10.00 0.02 0.02) = 0.607% kept HB3 GLU- 109 - HB3 LYS+ 20 18.48 +/- 6.44 10.678% * 0.4987% (0.78 1.00 0.02 0.02) = 0.197% kept HG3 PRO 116 - HB3 LYS+ 20 18.05 +/- 5.77 2.536% * 0.5749% (0.89 1.00 0.02 0.02) = 0.054% HB VAL 13 - HB3 LYS+ 20 15.10 +/- 2.92 2.494% * 0.5585% (0.87 1.00 0.02 0.02) = 0.052% HB VAL 73 - HB3 LYS+ 20 16.07 +/- 5.30 4.742% * 0.2337% (0.36 1.00 0.02 0.02) = 0.041% HG2 PRO 112 - HB3 LYS+ 20 15.09 +/- 3.82 3.939% * 0.2464% (0.38 1.00 0.02 0.02) = 0.036% HB2 GLU- 10 - HB3 LYS+ 20 16.32 +/- 3.62 1.798% * 0.3526% (0.55 1.00 0.02 0.02) = 0.023% HG3 PRO 104 - HB3 LYS+ 20 18.89 +/- 3.59 2.771% * 0.1922% (0.30 1.00 0.02 0.02) = 0.020% Distance limit 4.95 A violated in 2 structures by 0.27 A, kept. Peak 3638 (2.73, 1.37, 36.77 ppm): 4 chemical-shift based assignments, quality = 0.766, support = 4.0, residual support = 41.7: HE3 LYS+ 20 - HB3 LYS+ 20 3.87 +/- 0.81 76.186% * 46.9936% (0.74 4.19 47.68) = 80.299% kept HB3 PHE 21 - HB3 LYS+ 20 6.54 +/- 0.61 19.568% * 43.4356% (0.87 3.30 17.77) = 19.063% kept HA1 GLY 58 - HB3 LYS+ 20 13.57 +/- 2.75 3.029% * 9.2773% (0.92 0.66 0.02) = 0.630% kept HB3 ASP- 115 - HB3 LYS+ 20 17.87 +/- 3.14 1.217% * 0.2935% (0.97 0.02 0.02) = 0.008% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3639 (1.14, 1.89, 37.09 ppm): 5 chemical-shift based assignments, quality = 0.817, support = 1.83, residual support = 2.46: QB ALA 33 - HG2 GLU- 18 5.08 +/- 2.63 55.272% * 49.1105% (0.77 1.92 2.14) = 70.359% kept HG3 LYS+ 32 - HG2 GLU- 18 8.61 +/- 2.22 22.808% * 49.8457% (0.93 1.62 3.25) = 29.469% kept QG2 THR 61 - HG2 GLU- 18 15.42 +/- 3.44 12.459% * 0.3111% (0.47 0.02 0.02) = 0.100% kept HD3 LYS+ 111 - HG2 GLU- 18 20.38 +/- 3.96 3.075% * 0.5733% (0.86 0.02 0.02) = 0.046% HG3 PRO 59 - HG2 GLU- 18 19.04 +/- 4.34 6.386% * 0.1594% (0.24 0.02 0.02) = 0.026% Distance limit 4.63 A violated in 7 structures by 1.06 A, kept. Peak 3640 (0.84, 1.89, 37.09 ppm): 10 chemical-shift based assignments, quality = 0.645, support = 1.84, residual support = 27.9: QG1 VAL 94 - HG2 GLU- 18 5.56 +/- 1.99 28.548% * 26.5865% (0.66 1.00 2.17 29.50) = 45.651% kept QD2 LEU 17 - HG2 GLU- 18 5.73 +/- 1.77 23.557% * 21.0620% (0.43 1.00 2.63 48.32) = 29.842% kept T QG1 VAL 13 - HG2 GLU- 18 9.07 +/- 2.89 8.152% * 47.2731% (0.89 10.00 0.29 0.02) = 23.178% kept QD2 LEU 90 - HG2 GLU- 18 10.45 +/- 2.98 8.571% * 0.9144% (0.33 1.00 0.15 0.02) = 0.471% kept T QD1 ILE 29 - HG2 GLU- 18 12.16 +/- 1.45 2.278% * 3.2979% (0.89 10.00 0.02 0.02) = 0.452% kept QG2 VAL 13 - HG2 GLU- 18 7.70 +/- 3.07 17.373% * 0.3204% (0.86 1.00 0.02 0.02) = 0.335% kept HG2 LYS+ 117 - HG2 GLU- 18 18.28 +/- 7.69 1.437% * 0.3573% (0.96 1.00 0.02 0.02) = 0.031% QD1 LEU 90 - HG2 GLU- 18 10.49 +/- 2.80 6.560% * 0.0707% (0.19 1.00 0.02 0.02) = 0.028% QD2 LEU 67 - HG2 GLU- 18 12.34 +/- 3.43 2.675% * 0.0551% (0.15 1.00 0.02 0.02) = 0.009% QG2 ILE 100 - HG2 GLU- 18 15.99 +/- 2.22 0.849% * 0.0626% (0.17 1.00 0.02 0.02) = 0.003% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 3641 (0.68, 1.89, 37.09 ppm): 8 chemical-shift based assignments, quality = 0.822, support = 2.94, residual support = 20.0: QG2 VAL 94 - HG2 GLU- 18 5.32 +/- 2.57 32.893% * 31.2612% (0.84 2.77 29.50) = 41.293% kept QD1 ILE 19 - HG2 GLU- 18 5.86 +/- 1.63 24.912% * 30.7446% (0.77 2.95 13.28) = 30.757% kept HG12 ILE 19 - HG2 GLU- 18 6.72 +/- 1.89 18.696% * 37.0450% (0.86 3.18 13.28) = 27.813% kept QG2 ILE 48 - HG2 GLU- 18 13.19 +/- 3.04 4.930% * 0.2589% (0.96 0.02 0.02) = 0.051% QG1 VAL 62 - HG2 GLU- 18 14.48 +/- 3.28 3.204% * 0.2401% (0.89 0.02 0.02) = 0.031% QG2 THR 96 - HG2 GLU- 18 8.78 +/- 2.54 11.531% * 0.0515% (0.19 0.02 0.02) = 0.024% QG2 ILE 68 - HG2 GLU- 18 16.16 +/- 4.82 2.062% * 0.2256% (0.84 0.02 0.02) = 0.019% QG2 ILE 101 - HG2 GLU- 18 14.83 +/- 2.47 1.772% * 0.1732% (0.64 0.02 0.02) = 0.012% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3642 (0.39, 2.13, 36.88 ppm): 2 chemical-shift based assignments, quality = 0.974, support = 3.21, residual support = 24.6: QD1 ILE 48 - HG2 GLU- 45 4.90 +/- 0.89 65.379% * 61.9376% (0.97 3.54 24.57) = 75.448% kept HG12 ILE 48 - HG2 GLU- 45 6.59 +/- 1.13 34.621% * 38.0624% (0.97 2.18 24.57) = 24.552% kept Distance limit 5.47 A violated in 0 structures by 0.03 A, kept. Peak 3643 (4.23, 2.13, 36.90 ppm): 16 chemical-shift based assignments, quality = 0.701, support = 2.45, residual support = 7.46: T HB3 SER 49 - HG2 GLU- 45 8.79 +/- 2.92 13.158% * 65.4836% (0.48 10.00 2.59 8.37) = 55.931% kept HA SER 49 - HG2 GLU- 45 8.07 +/- 2.93 17.292% * 20.6448% (0.99 1.00 3.10 8.37) = 23.174% kept HA ALA 42 - HG2 GLU- 45 4.80 +/- 1.07 30.192% * 9.5819% (0.96 1.00 1.48 4.46) = 18.780% kept HA GLU- 18 - HG2 GLU- 45 14.38 +/- 3.60 8.729% * 3.4199% (0.99 1.00 0.51 0.02) = 1.938% kept HA GLU- 109 - HG2 GLU- 45 18.55 +/- 6.64 11.893% * 0.1319% (0.98 1.00 0.02 0.02) = 0.102% kept HA GLU- 54 - HG2 GLU- 45 14.82 +/- 4.15 2.131% * 0.1124% (0.83 1.00 0.02 0.02) = 0.016% HA PRO 59 - HG2 GLU- 45 12.06 +/- 2.57 2.953% * 0.0762% (0.56 1.00 0.02 0.02) = 0.015% HA LYS+ 108 - HG2 GLU- 45 19.01 +/- 6.40 1.731% * 0.1124% (0.83 1.00 0.02 0.02) = 0.013% HA GLU- 56 - HG2 GLU- 45 13.30 +/- 4.32 5.232% * 0.0300% (0.22 1.00 0.02 0.02) = 0.010% HA GLU- 10 - HG2 GLU- 45 21.29 +/- 6.32 0.840% * 0.1124% (0.83 1.00 0.02 0.02) = 0.006% HA ASN 119 - HG2 GLU- 45 17.41 +/- 5.62 1.749% * 0.0335% (0.25 1.00 0.02 0.02) = 0.004% HA ALA 11 - HG2 GLU- 45 21.65 +/- 5.78 1.237% * 0.0459% (0.34 1.00 0.02 0.02) = 0.004% HA GLU- 12 - HG2 GLU- 45 21.62 +/- 4.86 0.516% * 0.1028% (0.76 1.00 0.02 0.02) = 0.003% HA ASN 76 - HG2 GLU- 45 16.26 +/- 3.49 1.095% * 0.0374% (0.28 1.00 0.02 0.02) = 0.003% HA ASP- 82 - HG2 GLU- 45 18.28 +/- 4.21 0.668% * 0.0415% (0.31 1.00 0.02 0.02) = 0.002% HA GLU- 107 - HG2 GLU- 45 20.81 +/- 5.98 0.584% * 0.0335% (0.25 1.00 0.02 0.02) = 0.001% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 3644 (4.23, 2.46, 36.90 ppm): 16 chemical-shift based assignments, quality = 0.953, support = 1.93, residual support = 4.91: T HA ALA 42 - HG3 GLU- 45 4.42 +/- 0.85 31.141% * 75.6513% (0.96 10.00 1.76 4.46) = 86.769% kept HA SER 49 - HG3 GLU- 45 8.49 +/- 3.17 18.460% * 15.2137% (0.99 1.00 3.45 8.37) = 10.343% kept HB3 SER 49 - HG3 GLU- 45 9.18 +/- 3.03 11.589% * 4.9290% (0.48 1.00 2.28 8.37) = 2.104% kept T HA GLU- 109 - HG3 GLU- 45 18.70 +/- 6.67 10.464% * 0.8718% (0.98 10.00 0.02 0.02) = 0.336% kept T HA GLU- 18 - HG3 GLU- 45 14.45 +/- 3.90 10.026% * 0.8874% (0.99 10.00 0.02 0.02) = 0.328% kept T HA LYS+ 108 - HG3 GLU- 45 19.12 +/- 6.51 1.837% * 0.7429% (0.83 10.00 0.02 0.02) = 0.050% T HA GLU- 10 - HG3 GLU- 45 21.09 +/- 6.37 0.807% * 0.7429% (0.83 10.00 0.02 0.02) = 0.022% T HA ASN 119 - HG3 GLU- 45 17.58 +/- 5.84 2.135% * 0.2218% (0.25 10.00 0.02 0.02) = 0.017% T HA ASN 76 - HG3 GLU- 45 16.46 +/- 3.41 0.844% * 0.2473% (0.28 10.00 0.02 0.02) = 0.008% T HA GLU- 107 - HG3 GLU- 45 20.97 +/- 6.16 0.817% * 0.2218% (0.25 10.00 0.02 0.02) = 0.007% HA PRO 59 - HG3 GLU- 45 12.50 +/- 2.83 2.544% * 0.0504% (0.56 1.00 0.02 0.02) = 0.005% HA GLU- 54 - HG3 GLU- 45 15.00 +/- 4.47 1.629% * 0.0743% (0.83 1.00 0.02 0.02) = 0.004% HA GLU- 56 - HG3 GLU- 45 13.56 +/- 4.61 5.737% * 0.0198% (0.22 1.00 0.02 0.02) = 0.004% HA GLU- 12 - HG3 GLU- 45 21.49 +/- 4.98 0.460% * 0.0680% (0.76 1.00 0.02 0.02) = 0.001% HA ALA 11 - HG3 GLU- 45 21.46 +/- 5.83 0.864% * 0.0303% (0.34 1.00 0.02 0.02) = 0.001% HA ASP- 82 - HG3 GLU- 45 18.45 +/- 3.93 0.647% * 0.0275% (0.31 1.00 0.02 0.02) = 0.001% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 3645 (3.87, 2.46, 36.90 ppm): 9 chemical-shift based assignments, quality = 0.976, support = 4.31, residual support = 74.7: O HA GLU- 45 - HG3 GLU- 45 3.60 +/- 0.43 58.991% * 99.3359% (0.98 10.0 4.31 74.77) = 99.941% kept HD3 PRO 35 - HG3 GLU- 45 12.67 +/- 4.03 14.119% * 0.0909% (0.89 1.0 0.02 0.15) = 0.022% HA2 GLY 114 - HG3 GLU- 45 18.22 +/- 7.60 10.186% * 0.0811% (0.80 1.0 0.02 0.02) = 0.014% HD2 PRO 116 - HG3 GLU- 45 17.67 +/- 7.20 7.303% * 0.0846% (0.83 1.0 0.02 0.02) = 0.011% HD2 PRO 86 - HG3 GLU- 45 16.97 +/- 6.36 3.654% * 0.0774% (0.76 1.0 0.02 0.02) = 0.005% HB2 SER 85 - HG3 GLU- 45 15.58 +/- 5.59 2.489% * 0.0774% (0.76 1.0 0.02 0.02) = 0.003% HB3 SER 27 - HG3 GLU- 45 17.19 +/- 4.04 1.504% * 0.0978% (0.96 1.0 0.02 0.02) = 0.003% HB3 SER 77 - HG3 GLU- 45 17.13 +/- 3.43 1.038% * 0.0811% (0.80 1.0 0.02 0.02) = 0.001% HB3 SER 88 - HG3 GLU- 45 19.65 +/- 4.97 0.716% * 0.0736% (0.72 1.0 0.02 0.02) = 0.001% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 3646 (0.96, 2.46, 36.90 ppm): 7 chemical-shift based assignments, quality = 0.582, support = 1.76, residual support = 5.21: QG2 VAL 62 - HG3 GLU- 45 5.83 +/- 3.60 36.899% * 31.5401% (0.45 2.36 9.59) = 49.730% kept QG2 ILE 29 - HG3 GLU- 45 8.79 +/- 2.94 23.106% * 25.0637% (0.60 1.39 1.37) = 24.746% kept QG2 VAL 99 - HG3 GLU- 45 10.54 +/- 3.58 15.505% * 26.6254% (0.94 0.95 0.54) = 17.641% kept QG2 VAL 73 - HG3 GLU- 45 14.59 +/- 3.99 11.121% * 16.1580% (0.56 0.96 0.11) = 7.678% kept QD1 LEU 17 - HG3 GLU- 45 11.91 +/- 3.16 10.692% * 0.4280% (0.15 0.09 0.02) = 0.196% kept QG2 VAL 105 - HG3 GLU- 45 16.78 +/- 4.08 1.535% * 0.0806% (0.13 0.02 0.02) = 0.005% QG1 VAL 105 - HG3 GLU- 45 17.69 +/- 4.11 1.142% * 0.1043% (0.17 0.02 0.02) = 0.005% Distance limit 4.22 A violated in 1 structures by 0.22 A, kept. Peak 3647 (2.12, 2.46, 36.90 ppm): 14 chemical-shift based assignments, quality = 0.961, support = 4.07, residual support = 74.6: O T HG2 GLU- 45 - HG3 GLU- 45 1.75 +/- 0.00 85.094% * 93.2122% (0.96 10.0 10.00 4.08 74.77) = 99.703% kept HG2 PRO 112 - HG3 GLU- 45 14.53 +/- 6.18 3.846% * 5.9116% (0.88 1.0 1.00 1.38 2.57) = 0.286% kept T HA1 GLY 58 - HG3 GLU- 45 11.39 +/- 2.98 1.585% * 0.2237% (0.23 1.0 10.00 0.02 0.02) = 0.004% HG3 GLU- 64 - HG3 GLU- 45 10.32 +/- 3.73 2.307% * 0.0903% (0.93 1.0 1.00 0.02 0.02) = 0.003% HG2 GLU- 64 - HG3 GLU- 45 10.90 +/- 3.76 2.278% * 0.0581% (0.60 1.0 1.00 0.02 0.02) = 0.002% HB3 LEU 43 - HG3 GLU- 45 8.05 +/- 0.85 0.989% * 0.0625% (0.64 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 35 - HG3 GLU- 45 14.47 +/- 4.62 1.262% * 0.0385% (0.40 1.0 1.00 0.02 0.15) = 0.001% HB VAL 47 - HG3 GLU- 45 8.01 +/- 1.24 1.133% * 0.0169% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HG3 GLU- 45 15.25 +/- 2.68 0.215% * 0.0851% (0.88 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 28 - HG3 GLU- 45 15.71 +/- 3.28 0.255% * 0.0701% (0.72 1.0 1.00 0.02 0.02) = 0.000% HB VAL 87 - HG3 GLU- 45 19.52 +/- 6.11 0.190% * 0.0838% (0.86 1.0 1.00 0.02 0.02) = 0.000% HB VAL 105 - HG3 GLU- 45 20.65 +/- 4.97 0.160% * 0.0964% (0.99 1.0 1.00 0.02 0.02) = 0.000% HB VAL 65 - HG3 GLU- 45 12.21 +/- 3.37 0.501% * 0.0241% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 78 - HG3 GLU- 45 18.10 +/- 4.51 0.186% * 0.0269% (0.28 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 3648 (2.46, 2.46, 36.90 ppm): 1 diagonal assignment: HG3 GLU- 45 - HG3 GLU- 45 (0.99) kept Peak 3649 (2.13, 2.13, 36.97 ppm): 1 diagonal assignment: HG2 GLU- 45 - HG2 GLU- 45 (0.92) kept Peak 3650 (4.93, 2.21, 36.97 ppm): 8 chemical-shift based assignments, quality = 0.201, support = 0.02, residual support = 0.02: HA HIS+ 98 - HG3 GLU- 18 12.23 +/- 2.41 20.886% * 17.5886% (0.19 0.02 0.02) = 29.620% kept HA ILE 101 - HG3 GLU- 18 17.59 +/- 2.70 7.708% * 38.4544% (0.41 0.02 0.02) = 23.898% kept HA ILE 101 - HG3 GLU- 109 14.77 +/- 4.08 16.249% * 14.1008% (0.15 0.02 0.02) = 18.475% kept HA ILE 101 - HG3 GLU- 56 15.82 +/- 3.96 12.711% * 8.8257% (0.09 0.02 0.02) = 9.045% kept HA HIS+ 98 - HG3 GLU- 109 17.09 +/- 5.81 13.391% * 6.4496% (0.07 0.02 0.02) = 6.964% kept HA ILE 101 - HG2 GLU- 56 15.56 +/- 3.64 11.831% * 7.2349% (0.08 0.02 0.02) = 6.901% kept HA HIS+ 98 - HG3 GLU- 56 17.86 +/- 3.88 8.542% * 4.0368% (0.04 0.02 0.02) = 2.780% kept HA HIS+ 98 - HG2 GLU- 56 17.66 +/- 3.63 8.682% * 3.3092% (0.04 0.02 0.02) = 2.316% kept Distance limit 4.86 A violated in 18 structures by 4.32 A, eliminated. Peak unassigned. Peak 3651 (4.47, 2.21, 36.97 ppm): 32 chemical-shift based assignments, quality = 0.597, support = 0.69, residual support = 3.12: HA LYS+ 32 - HG3 GLU- 18 6.79 +/- 3.39 17.611% * 74.6938% (0.61 0.72 3.25) = 96.007% kept HA MET 118 - HG3 GLU- 18 17.85 +/- 7.49 3.850% * 1.5076% (0.44 0.02 0.02) = 0.424% kept HA MET 126 - HG3 GLU- 109 20.32 +/- 7.60 5.333% * 0.9424% (0.28 0.02 0.02) = 0.367% kept HA ILE 100 - HG3 GLU- 109 16.32 +/- 4.99 4.497% * 1.0415% (0.31 0.02 0.02) = 0.342% kept HA ILE 100 - HG3 GLU- 18 17.14 +/- 2.53 1.263% * 2.8402% (0.83 0.02 0.02) = 0.262% kept HA GLN 102 - HG3 GLU- 109 15.12 +/- 3.70 2.767% * 1.0415% (0.31 0.02 0.02) = 0.210% kept HA GLN 102 - HG3 GLU- 56 17.13 +/- 4.37 4.064% * 0.6519% (0.19 0.02 0.02) = 0.193% kept HA GLU- 50 - HG3 GLU- 18 18.35 +/- 3.05 1.267% * 2.0808% (0.61 0.02 0.02) = 0.192% kept HA GLU- 50 - HG3 GLU- 109 18.06 +/- 5.54 3.439% * 0.7630% (0.22 0.02 0.02) = 0.192% kept HA GLU- 50 - HG3 GLU- 56 11.07 +/- 2.73 5.367% * 0.4776% (0.14 0.02 0.02) = 0.187% kept HA GLU- 50 - HG2 GLU- 56 10.62 +/- 2.72 5.923% * 0.3915% (0.11 0.02 0.02) = 0.169% kept HA LYS+ 32 - HG3 GLU- 109 20.95 +/- 7.17 2.854% * 0.7630% (0.22 0.02 0.02) = 0.159% kept HA ILE 100 - HG3 GLU- 56 16.31 +/- 4.16 3.078% * 0.6519% (0.19 0.02 0.02) = 0.146% kept HA GLN 102 - HG3 GLU- 18 21.33 +/- 2.79 0.646% * 2.8402% (0.83 0.02 0.02) = 0.134% kept HA GLN 102 - HG2 GLU- 56 16.81 +/- 3.98 3.317% * 0.5344% (0.16 0.02 0.02) = 0.129% kept HA ILE 100 - HG2 GLU- 56 15.96 +/- 3.64 2.781% * 0.5344% (0.16 0.02 0.02) = 0.108% kept HA SER 77 - HG3 GLU- 18 16.43 +/- 4.27 1.876% * 0.7145% (0.21 0.02 0.02) = 0.098% HA SER 77 - HG3 GLU- 109 18.23 +/- 6.71 4.927% * 0.2620% (0.08 0.02 0.02) = 0.094% HA CYS 123 - HG3 GLU- 18 20.77 +/- 5.91 1.690% * 0.7145% (0.21 0.02 0.02) = 0.088% HA MET 126 - HG3 GLU- 18 27.76 +/- 5.94 0.421% * 2.5699% (0.75 0.02 0.02) = 0.079% HA CYS 123 - HG3 GLU- 109 16.01 +/- 6.26 3.894% * 0.2620% (0.08 0.02 0.02) = 0.074% HA CYS 123 - HG3 GLU- 56 23.66 +/- 8.22 4.742% * 0.1640% (0.05 0.02 0.02) = 0.057% HA MET 118 - HG3 GLU- 109 18.73 +/- 4.12 1.224% * 0.5528% (0.16 0.02 0.02) = 0.049% HA SER 77 - HG3 GLU- 56 20.50 +/- 7.18 3.339% * 0.1640% (0.05 0.02 0.02) = 0.040% HA LYS+ 32 - HG3 GLU- 56 20.92 +/- 4.83 1.144% * 0.4776% (0.14 0.02 0.02) = 0.040% HA LYS+ 32 - HG2 GLU- 56 20.94 +/- 4.73 1.123% * 0.3915% (0.11 0.02 0.02) = 0.032% HA SER 77 - HG2 GLU- 56 20.55 +/- 7.15 2.958% * 0.1344% (0.04 0.02 0.02) = 0.029% HA MET 126 - HG3 GLU- 56 30.13 +/- 8.39 0.660% * 0.5898% (0.17 0.02 0.02) = 0.028% HA CYS 123 - HG2 GLU- 56 23.87 +/- 8.01 2.123% * 0.1344% (0.04 0.02 0.02) = 0.021% HA MET 118 - HG3 GLU- 56 23.59 +/- 7.87 0.696% * 0.3460% (0.10 0.02 0.02) = 0.018% HA MET 126 - HG2 GLU- 56 30.23 +/- 8.22 0.490% * 0.4835% (0.14 0.02 0.02) = 0.017% HA MET 118 - HG2 GLU- 56 23.85 +/- 7.95 0.636% * 0.2836% (0.08 0.02 0.02) = 0.013% Distance limit 4.45 A violated in 8 structures by 1.37 A, kept. Peak 3652 (4.93, 1.89, 37.06 ppm): 2 chemical-shift based assignments, quality = 0.337, support = 0.02, residual support = 0.02: HA HIS+ 98 - HG2 GLU- 18 12.63 +/- 2.29 72.055% * 31.3841% (0.22 0.02 0.02) = 54.115% kept HA ILE 101 - HG2 GLU- 18 17.88 +/- 2.43 27.945% * 68.6159% (0.48 0.02 0.02) = 45.885% kept Distance limit 4.96 A violated in 20 structures by 7.34 A, eliminated. Peak unassigned. Peak 3653 (4.46, 1.89, 37.06 ppm): 8 chemical-shift based assignments, quality = 0.463, support = 2.25, residual support = 3.02: HA LYS+ 32 - HG2 GLU- 18 7.00 +/- 3.24 46.805% * 80.3780% (0.44 2.41 3.25) = 92.951% kept HA MET 118 - HG2 GLU- 18 17.76 +/- 7.40 17.764% * 14.2710% (0.78 0.24 0.02) = 6.264% kept HA GLU- 50 - HG2 GLU- 18 18.38 +/- 3.19 9.472% * 1.4089% (0.93 0.02 0.02) = 0.330% kept HA ILE 100 - HG2 GLU- 18 17.48 +/- 2.33 7.156% * 1.2440% (0.82 0.02 0.02) = 0.220% kept HA GLN 102 - HG2 GLU- 18 21.61 +/- 2.55 3.593% * 1.2440% (0.82 0.02 0.02) = 0.110% kept HA LYS+ 111 - HG2 GLU- 18 20.24 +/- 4.07 9.240% * 0.2298% (0.15 0.02 0.02) = 0.052% HA MET 126 - HG2 GLU- 18 27.84 +/- 6.21 1.983% * 0.9635% (0.63 0.02 0.02) = 0.047% HB THR 24 - HG2 GLU- 18 21.13 +/- 1.38 3.986% * 0.2608% (0.17 0.02 0.02) = 0.026% Distance limit 5.50 A violated in 8 structures by 1.81 A, kept. Peak 3654 (1.28, 1.59, 36.44 ppm): 6 chemical-shift based assignments, quality = 0.917, support = 4.92, residual support = 45.2: O T HG2 LYS+ 32 - HB3 LYS+ 32 2.76 +/- 0.19 91.066% * 98.6843% (0.92 10.0 10.00 4.92 45.22) = 99.970% kept T HG2 LYS+ 81 - HB3 LYS+ 32 17.29 +/- 6.42 1.912% * 1.0317% (0.96 1.0 10.00 0.02 0.02) = 0.022% HB3 LEU 74 - HB3 LYS+ 32 15.47 +/- 4.72 5.421% * 0.1067% (0.99 1.0 1.00 0.02 0.02) = 0.006% HG13 ILE 101 - HB3 LYS+ 32 16.08 +/- 3.07 0.675% * 0.0987% (0.92 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 55 - HB3 LYS+ 32 19.14 +/- 4.43 0.543% * 0.0520% (0.48 1.0 1.00 0.02 0.02) = 0.000% QB ALA 103 - HB3 LYS+ 32 18.80 +/- 3.03 0.384% * 0.0267% (0.25 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 3655 (1.13, 1.59, 36.44 ppm): 5 chemical-shift based assignments, quality = 0.962, support = 3.35, residual support = 44.5: O HG3 LYS+ 32 - HB3 LYS+ 32 2.68 +/- 0.31 72.285% * 89.4666% (0.97 10.0 3.32 45.22) = 97.228% kept QB ALA 33 - HB3 LYS+ 32 4.66 +/- 0.56 17.779% * 10.3564% (0.52 1.0 4.31 20.26) = 2.768% kept QG2 THR 79 - HB3 LYS+ 32 13.22 +/- 4.97 8.160% * 0.0160% (0.17 1.0 0.02 0.02) = 0.002% HD3 LYS+ 111 - HB3 LYS+ 32 19.07 +/- 5.78 1.121% * 0.0913% (0.99 1.0 0.02 0.02) = 0.002% QG2 THR 61 - HB3 LYS+ 32 14.31 +/- 2.69 0.655% * 0.0698% (0.76 1.0 0.02 0.02) = 0.001% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 3656 (4.71, 2.05, 35.94 ppm): 12 chemical-shift based assignments, quality = 0.339, support = 2.27, residual support = 14.6: HA2 GLY 30 - HB3 PRO 31 6.02 +/- 0.24 20.270% * 58.1985% (0.37 2.68 17.97) = 54.037% kept HA LYS+ 20 - HB3 PRO 31 5.72 +/- 1.90 26.413% * 34.8385% (0.31 1.92 11.23) = 42.151% kept HA VAL 99 - HB ILE 101 6.94 +/- 0.97 16.104% * 4.5191% (0.15 0.52 5.04) = 3.334% kept HA VAL 99 - HB3 PRO 31 11.42 +/- 3.68 12.945% * 0.3634% (0.31 0.02 0.02) = 0.215% kept HA THR 61 - HB ILE 101 11.88 +/- 3.99 8.987% * 0.1984% (0.17 0.02 0.02) = 0.082% HA2 GLY 30 - HB ILE 101 12.15 +/- 2.88 4.383% * 0.2092% (0.18 0.02 0.02) = 0.042% HA THR 39 - HB3 PRO 31 14.74 +/- 3.00 1.919% * 0.4341% (0.37 0.02 0.02) = 0.038% HA GLN 16 - HB3 PRO 31 12.85 +/- 2.16 2.373% * 0.2988% (0.26 0.02 0.02) = 0.032% HA LYS+ 20 - HB ILE 101 12.07 +/- 2.29 3.240% * 0.1752% (0.15 0.02 0.02) = 0.026% HA THR 61 - HB3 PRO 31 17.12 +/- 3.43 1.323% * 0.4115% (0.35 0.02 0.02) = 0.025% HA THR 39 - HB ILE 101 17.04 +/- 2.82 1.229% * 0.2092% (0.18 0.02 0.02) = 0.012% HA GLN 16 - HB ILE 101 20.29 +/- 4.73 0.812% * 0.1441% (0.12 0.02 0.02) = 0.005% Distance limit 5.27 A violated in 0 structures by 0.01 A, kept. Peak 3657 (4.47, 2.05, 35.94 ppm): 18 chemical-shift based assignments, quality = 0.229, support = 3.52, residual support = 19.2: HA ILE 100 - HB ILE 101 4.92 +/- 0.47 27.108% * 30.4553% (0.17 4.41 22.19) = 40.528% kept HA LYS+ 32 - HB3 PRO 31 5.60 +/- 0.06 17.588% * 35.6704% (0.35 2.60 2.37) = 30.799% kept HA GLN 102 - HB ILE 101 5.17 +/- 0.55 24.157% * 23.1743% (0.17 3.36 34.62) = 27.483% kept HA ILE 100 - HB3 PRO 31 14.03 +/- 3.94 3.782% * 4.6538% (0.36 0.32 0.02) = 0.864% kept HA GLN 102 - HB3 PRO 31 17.94 +/- 3.80 1.009% * 4.6538% (0.36 0.32 0.02) = 0.231% kept HA GLU- 50 - HB ILE 101 10.83 +/- 3.96 7.199% * 0.0697% (0.09 0.02 0.02) = 0.025% HA SER 77 - HB ILE 101 16.18 +/- 6.00 5.482% * 0.0642% (0.08 0.02 0.02) = 0.017% HB THR 79 - HB3 PRO 31 17.24 +/- 5.16 3.339% * 0.0520% (0.07 0.02 0.02) = 0.009% HA LYS+ 32 - HB ILE 101 16.69 +/- 3.49 1.291% * 0.1321% (0.17 0.02 0.02) = 0.008% HA GLU- 50 - HB3 PRO 31 15.68 +/- 2.46 1.123% * 0.1445% (0.18 0.02 0.02) = 0.008% HA SER 77 - HB3 PRO 31 17.83 +/- 4.79 0.898% * 0.1331% (0.17 0.02 0.02) = 0.006% HA CYS 123 - HB3 PRO 31 20.78 +/- 5.83 0.822% * 0.1331% (0.17 0.02 0.02) = 0.005% HA MET 118 - HB3 PRO 31 19.21 +/- 5.52 0.999% * 0.0916% (0.12 0.02 0.02) = 0.004% HB THR 79 - HB ILE 101 17.42 +/- 5.44 3.216% * 0.0251% (0.03 0.02 0.02) = 0.004% HA MET 126 - HB3 PRO 31 27.43 +/- 6.54 0.240% * 0.2962% (0.37 0.02 0.02) = 0.003% HA CYS 123 - HB ILE 101 19.71 +/- 4.86 0.693% * 0.0642% (0.08 0.02 0.02) = 0.002% HA MET 126 - HB ILE 101 25.55 +/- 5.16 0.284% * 0.1428% (0.18 0.02 0.02) = 0.002% HA MET 118 - HB ILE 101 20.17 +/- 5.58 0.770% * 0.0442% (0.06 0.02 0.02) = 0.002% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 3658 (3.53, 2.05, 35.94 ppm): 6 chemical-shift based assignments, quality = 0.265, support = 0.02, residual support = 0.02: HA1 GLY 26 - HB3 PRO 31 13.04 +/- 2.08 15.286% * 28.1446% (0.37 0.02 0.02) = 25.852% kept HA LYS+ 44 - HB3 PRO 31 13.38 +/- 2.44 14.899% * 26.6829% (0.35 0.02 0.02) = 23.889% kept HA1 GLY 26 - HB ILE 101 12.03 +/- 4.76 26.064% * 13.5674% (0.18 0.02 0.02) = 21.249% kept HA LYS+ 44 - HB ILE 101 12.79 +/- 3.51 21.783% * 12.8627% (0.17 0.02 0.02) = 16.836% kept HB2 SER 69 - HB3 PRO 31 18.94 +/- 6.16 10.482% * 12.6462% (0.17 0.02 0.02) = 7.965% kept HB2 SER 69 - HB ILE 101 17.22 +/- 5.23 11.486% * 6.0962% (0.08 0.02 0.02) = 4.208% kept Distance limit 5.50 A violated in 17 structures by 2.99 A, eliminated. Peak unassigned. Peak 3659 (4.73, 1.96, 35.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3660 (3.49, 1.96, 35.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3661 (1.78, 1.96, 35.72 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3662 (1.78, 2.04, 35.72 ppm): 8 chemical-shift based assignments, quality = 0.17, support = 4.48, residual support = 37.9: O HG2 PRO 31 - HB3 PRO 31 2.76 +/- 0.30 86.066% * 98.5878% (0.17 10.0 1.00 4.48 37.90) = 99.937% kept T HB3 GLU- 18 - HB3 PRO 31 9.53 +/- 2.86 4.744% * 1.0399% (0.18 1.0 10.00 0.02 0.02) = 0.058% HG3 ARG+ 53 - HB3 PRO 31 16.75 +/- 3.28 0.973% * 0.1090% (0.19 1.0 1.00 0.02 0.02) = 0.001% HB2 LEU 17 - HB3 PRO 31 10.90 +/- 2.65 3.479% * 0.0245% (0.04 1.0 1.00 0.02 0.02) = 0.001% HB3 ARG+ 84 - HB3 PRO 31 16.12 +/- 5.07 2.700% * 0.0218% (0.04 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 108 - HB3 PRO 31 20.02 +/- 6.16 0.993% * 0.0578% (0.10 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 63 - HB3 PRO 31 19.19 +/- 3.87 0.449% * 0.1015% (0.17 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 63 - HB3 PRO 31 18.77 +/- 4.37 0.596% * 0.0578% (0.10 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 3663 (1.36, 2.04, 35.72 ppm): 8 chemical-shift based assignments, quality = 0.182, support = 3.63, residual support = 11.2: HB3 LYS+ 20 - HB3 PRO 31 4.61 +/- 1.96 45.246% * 97.0464% (0.18 3.65 11.23) = 99.468% kept HG3 ARG+ 22 - HB3 PRO 31 11.00 +/- 2.27 10.459% * 0.5322% (0.18 0.02 0.02) = 0.126% kept HB3 LEU 17 - HB3 PRO 31 10.65 +/- 2.82 9.076% * 0.5502% (0.19 0.02 0.02) = 0.113% kept QB ALA 11 - HB3 PRO 31 13.73 +/- 4.22 9.328% * 0.5216% (0.18 0.02 0.02) = 0.110% kept HG3 LYS+ 81 - HB3 PRO 31 18.41 +/- 6.07 5.815% * 0.5322% (0.18 0.02 0.02) = 0.070% HG2 LYS+ 78 - HB3 PRO 31 18.44 +/- 5.63 4.874% * 0.3788% (0.13 0.02 0.02) = 0.042% HG13 ILE 68 - HB3 PRO 31 19.06 +/- 7.41 9.908% * 0.1702% (0.06 0.02 0.02) = 0.038% QG2 THR 39 - HB3 PRO 31 12.50 +/- 2.92 5.295% * 0.2684% (0.09 0.02 0.02) = 0.032% Distance limit 4.91 A violated in 3 structures by 0.42 A, kept. Peak 3664 (1.36, 1.96, 35.72 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3665 (0.69, 1.96, 35.72 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3666 (0.70, 2.04, 35.72 ppm): 9 chemical-shift based assignments, quality = 0.158, support = 0.402, residual support = 0.0982: T QG2 THR 96 - HB3 PRO 31 6.79 +/- 2.93 26.676% * 39.7880% (0.17 10.00 0.33 0.02) = 53.691% kept T QG2 VAL 94 - HB3 PRO 31 8.48 +/- 3.41 17.660% * 34.4223% (0.14 10.00 0.35 0.02) = 30.751% kept QD1 ILE 19 - HB3 PRO 31 7.66 +/- 1.07 16.336% * 7.9580% (0.15 1.00 0.74 0.55) = 6.576% kept QG2 ILE 101 - HB3 PRO 31 11.54 +/- 3.47 11.562% * 10.2360% (0.19 1.00 0.77 0.50) = 5.987% kept HG12 ILE 19 - HB3 PRO 31 9.26 +/- 1.47 8.010% * 6.9735% (0.13 1.00 0.76 0.55) = 2.826% kept QG2 ILE 48 - HB3 PRO 31 12.31 +/- 3.02 7.032% * 0.2573% (0.18 1.00 0.02 0.02) = 0.092% QG2 ILE 68 - HB3 PRO 31 16.91 +/- 5.64 4.578% * 0.1948% (0.14 1.00 0.02 0.02) = 0.045% HG LEU 74 - HB3 PRO 31 16.21 +/- 5.36 3.326% * 0.1103% (0.08 1.00 0.02 0.02) = 0.019% QG1 VAL 62 - HB3 PRO 31 14.84 +/- 3.63 4.819% * 0.0597% (0.04 1.00 0.02 0.02) = 0.015% Distance limit 4.69 A violated in 4 structures by 0.65 A, kept. Not enough quality. Peak unassigned. Peak 3667 (4.25, 2.87, 38.31 ppm): 22 chemical-shift based assignments, quality = 0.289, support = 1.0, residual support = 0.964: O HA ASN 76 - HB3 ASN 76 2.87 +/- 0.19 49.324% * 89.3142% (0.29 10.0 1.00 0.98) = 98.198% kept HA GLU- 75 - HB3 ASN 76 5.42 +/- 0.62 8.894% * 8.5480% (0.21 1.0 1.34 0.02) = 1.695% kept HA PRO 59 - HB3 ASN 76 17.15 +/- 7.25 6.028% * 0.1786% (0.29 1.0 0.02 0.02) = 0.024% HA ASN 119 - HB3 ASN 76 11.71 +/- 4.25 5.960% * 0.1751% (0.28 1.0 0.02 0.02) = 0.023% HA GLU- 64 - HB3 ASN 76 14.90 +/- 4.47 4.396% * 0.1197% (0.19 1.0 0.02 0.02) = 0.012% HA GLU- 56 - HB3 ASN 76 18.85 +/- 8.09 2.856% * 0.1709% (0.28 1.0 0.02 0.02) = 0.011% HA GLU- 54 - HB3 ASN 76 20.36 +/- 8.20 1.656% * 0.1415% (0.23 1.0 0.02 0.02) = 0.005% HA ARG+ 84 - HB3 ASN 76 9.71 +/- 2.67 3.497% * 0.0515% (0.08 1.0 0.02 0.02) = 0.004% HA GLU- 109 - HB3 ASN 76 16.96 +/- 7.47 2.634% * 0.0571% (0.09 1.0 0.02 0.02) = 0.003% HA VAL 65 - HB3 ASN 76 12.70 +/- 3.69 2.333% * 0.0631% (0.10 1.0 0.02 0.02) = 0.003% HA ALA 11 - HB3 ASN 76 21.48 +/- 5.94 0.650% * 0.1835% (0.30 1.0 0.02 0.02) = 0.003% HD3 PRO 59 - HB3 ASN 76 16.14 +/- 7.04 2.292% * 0.0515% (0.08 1.0 0.02 0.02) = 0.003% HA SER 85 - HB3 ASN 76 11.63 +/- 2.99 2.063% * 0.0515% (0.08 1.0 0.02 0.02) = 0.002% HA GLU- 10 - HB3 ASN 76 21.32 +/- 5.70 0.662% * 0.1415% (0.23 1.0 0.02 0.02) = 0.002% HA VAL 94 - HB3 ASN 76 15.97 +/- 4.80 2.019% * 0.0462% (0.08 1.0 0.02 0.02) = 0.002% HA ALA 42 - HB3 ASN 76 15.42 +/- 4.10 0.705% * 0.1048% (0.17 1.0 0.02 0.02) = 0.002% HA LYS+ 108 - HB3 ASN 76 17.64 +/- 5.39 0.520% * 0.1415% (0.23 1.0 0.02 0.02) = 0.002% HA GLU- 107 - HB3 ASN 76 19.12 +/- 6.53 0.414% * 0.1751% (0.28 1.0 0.02 0.02) = 0.002% HA PRO 52 - HB3 ASN 76 18.91 +/- 6.84 1.331% * 0.0515% (0.08 1.0 0.02 0.02) = 0.002% HA SER 49 - HB3 ASN 76 17.36 +/- 5.31 0.663% * 0.0901% (0.15 1.0 0.02 0.02) = 0.001% HA GLU- 18 - HB3 ASN 76 16.17 +/- 3.80 0.580% * 0.0830% (0.13 1.0 0.02 0.02) = 0.001% HB3 SER 49 - HB3 ASN 76 17.75 +/- 4.76 0.524% * 0.0604% (0.10 1.0 0.02 0.02) = 0.001% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 3668 (3.81, 2.87, 38.31 ppm): 6 chemical-shift based assignments, quality = 0.242, support = 0.0437, residual support = 0.0944: HD3 PRO 116 - HB3 ASN 76 14.51 +/- 3.90 11.540% * 44.3613% (0.25 0.08 0.02) = 33.644% kept HD3 PRO 112 - HB3 ASN 76 12.82 +/- 6.13 24.474% * 12.0193% (0.26 0.02 0.40) = 19.331% kept HD3 PRO 86 - HB3 ASN 76 13.07 +/- 3.30 20.024% * 12.4267% (0.27 0.02 0.02) = 16.353% kept HB3 SER 41 - HB3 ASN 76 15.62 +/- 5.20 16.648% * 13.5819% (0.29 0.02 0.02) = 14.859% kept HA2 GLY 92 - HB3 ASN 76 16.88 +/- 5.83 14.007% * 8.9637% (0.19 0.02 0.02) = 8.251% kept HA LYS+ 117 - HB3 ASN 76 14.94 +/- 4.06 13.308% * 8.6471% (0.05 0.08 0.02) = 7.562% kept Distance limit 5.40 A violated in 14 structures by 2.73 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. Peak 3669 (4.75, 2.87, 38.31 ppm): 1 chemical-shift based assignment, quality = 0.0836, support = 0.02, residual support = 0.02: HA LYS+ 20 - HB3 ASN 76 14.94 +/- 3.66 100.000% *100.0000% (0.08 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 9.44 A, eliminated. Peak unassigned. Peak 3670 (2.87, 2.87, 38.31 ppm): 1 diagonal assignment: HB3 ASN 76 - HB3 ASN 76 (0.04) kept Peak 3671 (4.65, 2.33, 39.07 ppm): 3 chemical-shift based assignments, quality = 0.179, support = 3.62, residual support = 70.3: O HA TYR 83 - HB2 TYR 83 2.75 +/- 0.22 81.424% * 99.7341% (0.18 10.0 3.62 70.31) = 99.957% kept HA LYS+ 120 - HB2 TYR 83 10.53 +/- 3.39 16.029% * 0.2104% (0.38 1.0 0.02 0.02) = 0.042% HA ASN 89 - HB2 TYR 83 13.29 +/- 3.88 2.547% * 0.0555% (0.10 1.0 0.02 0.02) = 0.002% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 3672 (4.65, 3.35, 39.08 ppm): 3 chemical-shift based assignments, quality = 0.178, support = 3.62, residual support = 70.3: O HA TYR 83 - HB3 TYR 83 2.82 +/- 0.28 85.005% * 99.7341% (0.18 10.0 3.62 70.31) = 99.967% kept HA LYS+ 120 - HB3 TYR 83 10.66 +/- 3.45 12.899% * 0.2104% (0.38 1.0 0.02 0.02) = 0.032% HA ASN 89 - HB3 TYR 83 13.54 +/- 3.44 2.096% * 0.0555% (0.10 1.0 0.02 0.02) = 0.001% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 3673 (3.87, 1.74, 38.63 ppm): 9 chemical-shift based assignments, quality = 0.661, support = 3.03, residual support = 24.4: HA GLU- 45 - HB ILE 48 4.25 +/- 1.08 53.632% * 95.7874% (0.66 3.04 24.57) = 99.508% kept HB3 SER 27 - HB ILE 48 14.24 +/- 3.57 11.493% * 0.6204% (0.65 0.02 0.02) = 0.138% kept HD2 PRO 116 - HB ILE 48 17.40 +/- 6.43 11.916% * 0.5369% (0.56 0.02 0.02) = 0.124% kept HA2 GLY 114 - HB ILE 48 17.57 +/- 6.94 10.452% * 0.5147% (0.54 0.02 0.02) = 0.104% kept HD3 PRO 35 - HB ILE 48 15.75 +/- 3.30 3.336% * 0.5765% (0.61 0.02 0.02) = 0.037% HB3 SER 77 - HB ILE 48 17.22 +/- 4.16 3.436% * 0.5147% (0.54 0.02 0.02) = 0.034% HD2 PRO 86 - HB ILE 48 18.80 +/- 5.09 3.399% * 0.4913% (0.52 0.02 0.02) = 0.032% HB2 SER 85 - HB ILE 48 17.79 +/- 3.67 1.517% * 0.4913% (0.52 0.02 0.02) = 0.014% HB3 SER 88 - HB ILE 48 22.09 +/- 4.17 0.819% * 0.4668% (0.49 0.02 0.02) = 0.007% Distance limit 5.09 A violated in 0 structures by 0.03 A, kept. Peak 3674 (3.43, 1.74, 38.63 ppm): 4 chemical-shift based assignments, quality = 0.648, support = 6.38, residual support = 177.0: O T HA ILE 48 - HB ILE 48 2.74 +/- 0.25 82.480% * 90.2290% (0.65 10.0 10.00 6.43 179.57) = 98.385% kept HA VAL 62 - HB ILE 48 6.41 +/- 3.43 12.547% * 9.7269% (0.46 1.0 1.00 3.03 19.59) = 1.613% kept HA VAL 40 - HB ILE 48 10.76 +/- 2.30 3.627% * 0.0233% (0.17 1.0 1.00 0.02 0.02) = 0.001% HA VAL 80 - HB ILE 48 15.67 +/- 4.35 1.346% * 0.0208% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 3675 (0.39, 1.74, 38.76 ppm): 2 chemical-shift based assignments, quality = 0.773, support = 6.07, residual support = 179.6: O T QD1 ILE 48 - HB ILE 48 2.41 +/- 0.36 56.631% * 50.0000% (0.77 10.0 10.00 6.12 179.57) = 56.631% kept O HG12 ILE 48 - HB ILE 48 2.64 +/- 0.25 43.369% * 50.0000% (0.77 10.0 1.00 5.99 179.57) = 43.369% kept Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 3676 (7.07, 3.35, 39.09 ppm): 2 chemical-shift based assignments, quality = 0.304, support = 3.69, residual support = 70.3: O T QD TYR 83 - HB3 TYR 83 2.45 +/- 0.15 96.698% * 99.9745% (0.30 10.0 10.00 3.69 70.31) = 99.999% kept QE PHE 21 - HB3 TYR 83 11.24 +/- 3.24 3.302% * 0.0255% (0.08 1.0 1.00 0.02 0.02) = 0.001% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 3677 (7.68, 3.35, 39.09 ppm): 1 chemical-shift based assignment, quality = 0.304, support = 4.82, residual support = 70.3: O HN TYR 83 - HB3 TYR 83 3.02 +/- 0.75 100.000% *100.0000% (0.30 10.0 4.82 70.31) = 100.000% kept Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 3678 (7.68, 2.33, 39.09 ppm): 1 chemical-shift based assignment, quality = 0.304, support = 4.82, residual support = 70.3: O HN TYR 83 - HB2 TYR 83 3.11 +/- 0.56 100.000% *100.0000% (0.30 10.0 4.82 70.31) = 100.000% kept Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 3679 (6.89, 2.74, 39.91 ppm): 3 chemical-shift based assignments, quality = 0.246, support = 3.65, residual support = 47.4: O QD PHE 21 - HB3 PHE 21 2.61 +/- 0.17 98.997% * 99.8233% (0.25 10.0 3.65 47.39) = 99.999% kept HD21 ASN 119 - HB3 PHE 21 18.56 +/- 4.15 0.598% * 0.0883% (0.22 1.0 0.02 0.02) = 0.001% HD22 ASN 15 - HB3 PHE 21 17.46 +/- 1.96 0.405% * 0.0883% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 3680 (8.97, 2.74, 39.91 ppm): 6 chemical-shift based assignments, quality = 0.0625, support = 3.96, residual support = 34.8: O HN PHE 21 - HB3 PHE 21 3.35 +/- 0.51 43.467% * 45.5771% (0.04 10.0 4.41 47.39) = 70.105% kept HN ARG+ 22 - HB3 PHE 21 3.59 +/- 0.59 41.718% * 13.8323% (0.07 1.0 3.37 6.57) = 20.420% kept HN MET 97 - HB3 PHE 21 7.61 +/- 2.23 8.815% * 25.6644% (0.22 1.0 2.00 2.13) = 8.006% kept HN ILE 19 - HB3 PHE 21 9.07 +/- 0.98 2.807% * 14.6576% (0.25 1.0 1.00 5.66) = 1.456% kept HN LEU 17 - HB3 PHE 21 13.30 +/- 2.33 1.279% * 0.2029% (0.17 1.0 0.02 0.02) = 0.009% HN THR 96 - HB3 PHE 21 10.69 +/- 1.76 1.913% * 0.0658% (0.06 1.0 0.02 0.02) = 0.004% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 3681 (6.89, 2.97, 39.90 ppm): 3 chemical-shift based assignments, quality = 0.324, support = 3.91, residual support = 47.4: O QD PHE 21 - HB2 PHE 21 2.49 +/- 0.13 98.886% * 99.8233% (0.32 10.0 3.91 47.39) = 99.999% kept HD21 ASN 119 - HB2 PHE 21 18.10 +/- 4.29 0.758% * 0.0883% (0.29 1.0 0.02 0.02) = 0.001% HD22 ASN 15 - HB2 PHE 21 17.24 +/- 1.75 0.355% * 0.0883% (0.29 1.0 0.02 0.02) = 0.000% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 3682 (8.98, 2.97, 39.90 ppm): 3 chemical-shift based assignments, quality = 0.178, support = 1.08, residual support = 3.63: HN MET 97 - HB2 PHE 21 7.76 +/- 2.00 52.402% * 47.2525% (0.12 1.34 2.13) = 57.409% kept HN ILE 19 - HB2 PHE 21 8.98 +/- 1.10 35.005% * 52.3289% (0.25 0.73 5.66) = 42.469% kept HN LEU 17 - HB2 PHE 21 13.12 +/- 2.38 12.593% * 0.4186% (0.07 0.02 0.02) = 0.122% kept Distance limit 5.17 A violated in 12 structures by 1.88 A, kept. Not enough quality. Peak unassigned. Peak 3683 (7.63, 2.62, 40.25 ppm): 3 chemical-shift based assignments, quality = 0.448, support = 3.03, residual support = 23.3: O HN ASP- 25 - HB2 ASP- 25 2.52 +/- 0.36 98.375% * 99.6374% (0.45 10.0 3.03 23.33) = 99.997% kept HD21 ASN 57 - HB2 ASP- 25 13.59 +/- 4.67 1.473% * 0.1928% (0.87 1.0 0.02 0.02) = 0.003% HD21 ASN 89 - HB2 ASP- 25 25.63 +/- 4.74 0.151% * 0.1698% (0.76 1.0 0.02 0.02) = 0.000% Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 3684 (3.11, 2.62, 40.25 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 2.0, residual support = 23.3: O T HB3 ASP- 25 - HB2 ASP- 25 1.75 +/- 0.00 97.059% * 99.4702% (0.92 10.0 10.00 2.00 23.33) = 99.996% kept T HA1 GLY 58 - HB2 ASP- 25 10.61 +/- 3.49 1.072% * 0.3057% (0.28 1.0 10.00 0.02 0.02) = 0.003% HE3 LYS+ 108 - HB2 ASP- 25 20.97 +/- 8.50 1.234% * 0.0610% (0.57 1.0 1.00 0.02 0.02) = 0.001% HA VAL 47 - HB2 ASP- 25 13.51 +/- 3.63 0.384% * 0.0368% (0.34 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 72 - HB2 ASP- 25 23.45 +/- 6.40 0.177% * 0.0654% (0.61 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 117 - HB2 ASP- 25 25.20 +/- 6.95 0.073% * 0.0610% (0.57 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 3685 (2.63, 2.62, 40.25 ppm): 1 diagonal assignment: HB2 ASP- 25 - HB2 ASP- 25 (0.97) kept Peak 3686 (3.11, 3.10, 40.14 ppm): 1 diagonal assignment: HB3 ASP- 25 - HB3 ASP- 25 (0.78) kept Peak 3687 (7.64, 3.10, 40.11 ppm): 3 chemical-shift based assignments, quality = 0.448, support = 0.02, residual support = 0.02: HD21 ASN 57 - HB3 ASP- 25 13.87 +/- 4.23 55.834% * 24.7920% (0.31 0.02 0.02) = 49.608% kept HD21 ASN 89 - HB3 ASP- 25 25.71 +/- 4.95 16.440% * 60.1709% (0.75 0.02 0.02) = 35.451% kept HN TYR 83 - HB3 ASP- 25 20.78 +/- 6.06 27.726% * 15.0371% (0.19 0.02 0.02) = 14.941% kept Distance limit 5.50 A violated in 20 structures by 7.29 A, eliminated. Peak unassigned. Peak 3688 (8.89, 2.64, 40.90 ppm): 6 chemical-shift based assignments, quality = 0.527, support = 3.11, residual support = 17.1: O HN ASP- 36 - HB3 ASP- 36 3.04 +/- 0.51 93.696% * 99.8207% (0.53 10.0 3.11 17.13) = 99.999% kept HN GLN 102 - HB3 ASP- 82 19.67 +/- 6.47 1.404% * 0.0279% (0.15 1.0 0.02 0.02) = 0.000% HN GLN 102 - HB3 ASP- 36 23.39 +/- 3.79 0.334% * 0.0944% (0.50 1.0 0.02 0.02) = 0.000% HN ASP- 36 - HB3 ASP- 82 18.69 +/- 4.15 0.748% * 0.0295% (0.16 1.0 0.02 0.02) = 0.000% HN ILE 68 - HB3 ASP- 36 19.35 +/- 5.00 1.024% * 0.0212% (0.11 1.0 0.02 0.02) = 0.000% HN ILE 68 - HB3 ASP- 82 12.92 +/- 3.33 2.793% * 0.0063% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 3689 (8.89, 2.53, 40.90 ppm): 3 chemical-shift based assignments, quality = 0.641, support = 3.27, residual support = 17.1: O HN ASP- 36 - HB2 ASP- 36 3.01 +/- 0.57 98.477% * 99.8843% (0.64 10.0 3.27 17.13) = 99.999% kept HN GLN 102 - HB2 ASP- 36 23.36 +/- 3.77 0.406% * 0.0945% (0.61 1.0 0.02 0.02) = 0.000% HN ILE 68 - HB2 ASP- 36 19.61 +/- 4.93 1.117% * 0.0212% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 3690 (7.75, 2.53, 40.90 ppm): 4 chemical-shift based assignments, quality = 0.706, support = 3.93, residual support = 22.2: HN ALA 37 - HB2 ASP- 36 3.50 +/- 0.73 87.662% * 98.6428% (0.71 3.93 22.19) = 99.948% kept HN ALA 42 - HB2 ASP- 36 11.01 +/- 2.68 11.791% * 0.3548% (0.50 0.02 0.02) = 0.048% HN SER 124 - HB2 ASP- 36 25.74 +/- 4.05 0.300% * 0.4789% (0.67 0.02 0.02) = 0.002% HN VAL 125 - HB2 ASP- 36 27.43 +/- 4.12 0.247% * 0.5234% (0.74 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3691 (7.75, 2.64, 40.90 ppm): 8 chemical-shift based assignments, quality = 0.581, support = 2.77, residual support = 22.2: HN ALA 37 - HB3 ASP- 36 3.21 +/- 0.72 86.854% * 97.3357% (0.58 2.78 22.19) = 99.947% kept HN ALA 42 - HB3 ASP- 36 10.85 +/- 2.77 5.506% * 0.4959% (0.41 0.02 0.02) = 0.032% HN ALA 37 - HB3 ASP- 82 17.64 +/- 4.84 1.973% * 0.2071% (0.17 0.02 0.02) = 0.005% HN SER 124 - HB3 ASP- 82 16.58 +/- 4.29 1.949% * 0.1977% (0.16 0.02 0.02) = 0.005% HN VAL 125 - HB3 ASP- 82 17.54 +/- 5.00 1.673% * 0.2161% (0.18 0.02 0.02) = 0.004% HN ALA 42 - HB3 ASP- 82 15.62 +/- 4.80 1.526% * 0.1465% (0.12 0.02 0.02) = 0.003% HN SER 124 - HB3 ASP- 36 25.50 +/- 4.15 0.290% * 0.6694% (0.55 0.02 0.02) = 0.002% HN VAL 125 - HB3 ASP- 36 27.16 +/- 4.24 0.229% * 0.7316% (0.61 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3692 (8.96, 1.92, 41.19 ppm): 12 chemical-shift based assignments, quality = 0.555, support = 4.03, residual support = 31.1: HN PHE 21 - HB ILE 29 3.83 +/- 1.44 42.181% * 36.3491% (0.51 4.01 48.72) = 57.035% kept HN ARG+ 22 - HB ILE 29 5.74 +/- 1.39 19.339% * 51.6231% (0.69 4.22 7.99) = 37.137% kept HN ARG+ 22 - HB2 LEU 23 6.48 +/- 0.47 15.154% * 9.4687% (0.16 3.29 6.52) = 5.338% kept HN PHE 21 - HB2 LEU 23 8.16 +/- 0.96 8.109% * 1.2772% (0.12 0.60 1.04) = 0.385% kept HN MET 97 - HB ILE 29 8.98 +/- 1.83 3.492% * 0.3031% (0.85 0.02 0.02) = 0.039% HN ILE 19 - HB ILE 29 9.82 +/- 1.78 2.708% * 0.1943% (0.55 0.02 0.02) = 0.020% HN LEU 17 - HB ILE 29 13.51 +/- 3.47 1.563% * 0.3204% (0.90 0.02 2.90) = 0.019% HN THR 96 - HB ILE 29 11.70 +/- 1.77 1.859% * 0.2201% (0.62 0.02 0.02) = 0.015% HN MET 97 - HB2 LEU 23 12.04 +/- 2.17 2.684% * 0.0712% (0.20 0.02 0.02) = 0.007% HN THR 96 - HB2 LEU 23 15.07 +/- 1.72 1.267% * 0.0517% (0.15 0.02 0.02) = 0.002% HN ILE 19 - HB2 LEU 23 14.78 +/- 1.00 1.095% * 0.0457% (0.13 0.02 0.02) = 0.002% HN LEU 17 - HB2 LEU 23 18.45 +/- 2.76 0.549% * 0.0753% (0.21 0.02 0.02) = 0.002% Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 3695 (7.97, 1.17, 41.87 ppm): 4 chemical-shift based assignments, quality = 0.631, support = 7.34, residual support = 166.8: O HN LEU 43 - HB2 LEU 43 2.59 +/- 0.50 92.123% * 99.7203% (0.63 10.0 7.34 166.82) = 99.992% kept HN LYS+ 72 - HB2 LEU 74 7.69 +/- 0.87 5.937% * 0.0901% (0.57 1.0 0.02 1.22) = 0.006% HN LYS+ 72 - HB2 LEU 43 17.19 +/- 4.00 0.987% * 0.0935% (0.59 1.0 0.02 0.02) = 0.001% HN LEU 43 - HB2 LEU 74 13.23 +/- 2.37 0.953% * 0.0961% (0.61 1.0 0.02 0.02) = 0.001% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 3696 (7.01, 1.17, 41.87 ppm): 2 chemical-shift based assignments, quality = 0.15, support = 4.47, residual support = 24.7: QE PHE 21 - HB2 LEU 43 3.64 +/- 1.18 82.200% * 99.5709% (0.15 4.47 24.77) = 99.907% kept QE PHE 21 - HB2 LEU 74 10.89 +/- 2.90 17.800% * 0.4291% (0.15 0.02 0.02) = 0.093% Distance limit 5.50 A violated in 0 structures by 0.06 A, kept. Peak 3697 (6.88, 1.17, 41.87 ppm): 8 chemical-shift based assignments, quality = 0.666, support = 3.13, residual support = 24.7: QD PHE 21 - HB2 LEU 43 5.24 +/- 1.53 25.372% * 72.3604% (0.92 2.92 24.77) = 60.366% kept HZ PHE 21 - HB2 LEU 43 3.70 +/- 1.22 46.994% * 25.4090% (0.27 3.49 24.77) = 39.261% kept QD PHE 21 - HB2 LEU 74 11.37 +/- 3.35 9.898% * 0.4779% (0.89 0.02 0.02) = 0.156% kept HD21 ASN 119 - HB2 LEU 74 10.32 +/- 3.22 7.748% * 0.5052% (0.94 0.02 0.02) = 0.129% kept HD21 ASN 119 - HB2 LEU 43 16.55 +/- 5.36 2.125% * 0.5243% (0.98 0.02 0.02) = 0.037% HD22 ASN 15 - HB2 LEU 43 15.50 +/- 3.28 2.299% * 0.2968% (0.55 0.02 0.02) = 0.022% HZ PHE 21 - HB2 LEU 74 12.56 +/- 2.71 4.713% * 0.1405% (0.26 0.02 0.02) = 0.022% HD22 ASN 15 - HB2 LEU 74 18.20 +/- 6.32 0.851% * 0.2860% (0.53 0.02 0.02) = 0.008% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3698 (7.97, 2.11, 41.87 ppm): 2 chemical-shift based assignments, quality = 0.643, support = 7.19, residual support = 166.8: O HN LEU 43 - HB3 LEU 43 3.21 +/- 0.45 96.274% * 99.9063% (0.64 10.0 7.19 166.82) = 99.996% kept HN LYS+ 72 - HB3 LEU 43 17.22 +/- 4.15 3.726% * 0.0937% (0.60 1.0 0.02 0.02) = 0.004% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 3699 (7.02, 2.11, 41.87 ppm): 1 chemical-shift based assignment, quality = 0.248, support = 4.45, residual support = 24.8: QE PHE 21 - HB3 LEU 43 3.38 +/- 1.03 100.000% *100.0000% (0.25 4.45 24.77) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3700 (6.88, 2.11, 41.87 ppm): 4 chemical-shift based assignments, quality = 0.777, support = 3.12, residual support = 24.8: QD PHE 21 - HB3 LEU 43 4.86 +/- 1.39 36.922% * 80.9841% (0.99 2.92 24.77) = 73.738% kept HZ PHE 21 - HB3 LEU 43 3.67 +/- 1.23 58.797% * 18.0748% (0.17 3.71 24.77) = 26.208% kept HD21 ASN 119 - HB3 LEU 43 16.71 +/- 5.27 3.363% * 0.5370% (0.96 0.02 0.02) = 0.045% HD22 ASN 15 - HB3 LEU 43 15.85 +/- 3.02 0.918% * 0.4040% (0.72 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3701 (9.46, 1.62, 41.82 ppm): 1 chemical-shift based assignment, quality = 0.833, support = 0.02, residual support = 1.3: HN HIS+ 98 - HB ILE 68 17.16 +/- 6.81 100.000% *100.0000% (0.83 0.02 1.30) = 100.000% kept Distance limit 5.37 A violated in 18 structures by 11.87 A, eliminated. Peak unassigned. Peak 3702 (9.34, 1.74, 41.87 ppm): 1 chemical-shift based assignment, quality = 0.0671, support = 4.97, residual support = 23.0: HN THR 24 - HB3 LEU 23 3.25 +/- 0.79 100.000% *100.0000% (0.07 4.97 23.05) = 100.000% kept Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 3703 (9.05, 2.64, 41.23 ppm): 8 chemical-shift based assignments, quality = 0.352, support = 3.74, residual support = 10.2: HN THR 79 - HB3 ASP- 82 3.82 +/- 1.33 63.829% * 74.5135% (0.35 3.93 11.06) = 92.629% kept HN LYS+ 66 - HB3 ASP- 82 14.05 +/- 5.07 15.326% * 24.3175% (0.35 1.28 0.02) = 7.258% kept HN GLY 30 - HB3 ASP- 82 16.06 +/- 5.86 13.848% * 0.3115% (0.29 0.02 0.02) = 0.084% HN GLU- 54 - HB3 ASP- 82 20.59 +/- 7.36 2.150% * 0.4912% (0.46 0.02 0.02) = 0.021% HN THR 79 - HB3 ASP- 36 18.33 +/- 4.59 2.163% * 0.0889% (0.08 0.02 0.02) = 0.004% HN LYS+ 66 - HB3 ASP- 36 19.81 +/- 4.57 1.177% * 0.0889% (0.08 0.02 0.02) = 0.002% HN GLY 30 - HB3 ASP- 36 17.34 +/- 1.80 0.979% * 0.0731% (0.07 0.02 0.02) = 0.001% HN GLU- 54 - HB3 ASP- 36 23.88 +/- 3.80 0.528% * 0.1153% (0.11 0.02 0.02) = 0.001% Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 3704 (9.05, 2.17, 41.26 ppm): 4 chemical-shift based assignments, quality = 0.334, support = 2.5, residual support = 10.3: HN THR 79 - HB2 ASP- 82 4.04 +/- 1.19 68.872% * 80.1932% (0.33 2.65 11.06) = 92.780% kept HN LYS+ 66 - HB2 ASP- 82 13.43 +/- 5.09 22.940% * 18.5232% (0.33 0.61 0.02) = 7.138% kept HN GLY 30 - HB2 ASP- 82 15.84 +/- 5.40 5.470% * 0.4981% (0.27 0.02 0.02) = 0.046% HN GLU- 54 - HB2 ASP- 82 20.43 +/- 7.09 2.719% * 0.7855% (0.43 0.02 0.02) = 0.036% Distance limit 5.34 A violated in 0 structures by 0.00 A, kept. Peak 3705 (8.26, 2.72, 41.54 ppm): 10 chemical-shift based assignments, quality = 0.467, support = 2.28, residual support = 19.0: O HN ASP- 115 - HB3 ASP- 115 2.89 +/- 0.35 84.491% * 99.5463% (0.47 10.0 2.28 19.00) = 99.991% kept HN ASN 89 - HB3 ASP- 115 19.81 +/- 6.79 4.050% * 0.0450% (0.21 1.0 0.02 0.02) = 0.002% HN LEU 67 - HB3 ASP- 115 12.54 +/- 4.71 2.814% * 0.0450% (0.21 1.0 0.02 0.02) = 0.002% HN GLU- 12 - HB3 ASP- 115 21.03 +/- 8.39 1.886% * 0.0569% (0.27 1.0 0.02 0.02) = 0.001% HN GLN 16 - HB3 ASP- 115 18.44 +/- 6.60 0.825% * 0.0927% (0.44 1.0 0.02 0.02) = 0.001% HN LYS+ 81 - HB3 ASP- 115 17.21 +/- 5.74 1.637% * 0.0450% (0.21 1.0 0.02 0.02) = 0.001% HN THR 106 - HB3 ASP- 115 18.28 +/- 5.29 0.686% * 0.0969% (0.45 1.0 0.02 0.02) = 0.001% HN GLY 58 - HB3 ASP- 115 19.59 +/- 7.49 1.544% * 0.0343% (0.16 1.0 0.02 0.02) = 0.001% HN SER 49 - HB3 ASP- 115 17.72 +/- 6.58 1.598% * 0.0224% (0.10 1.0 0.02 0.02) = 0.000% HN ASP- 28 - HB3 ASP- 115 19.98 +/- 5.01 0.468% * 0.0155% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 3706 (8.26, 2.53, 41.54 ppm): 10 chemical-shift based assignments, quality = 0.513, support = 2.28, residual support = 19.0: O HN ASP- 115 - HB2 ASP- 115 3.28 +/- 0.47 82.709% * 99.5463% (0.51 10.0 2.28 19.00) = 99.989% kept HN LEU 67 - HB2 ASP- 115 13.32 +/- 4.91 4.271% * 0.0450% (0.23 1.0 0.02 0.02) = 0.002% HN GLN 16 - HB2 ASP- 115 18.56 +/- 7.11 1.485% * 0.0927% (0.48 1.0 0.02 0.02) = 0.002% HN THR 106 - HB2 ASP- 115 18.95 +/- 5.54 1.341% * 0.0969% (0.50 1.0 0.02 0.02) = 0.002% HN ASN 89 - HB2 ASP- 115 20.00 +/- 7.22 2.710% * 0.0450% (0.23 1.0 0.02 0.02) = 0.001% HN GLU- 12 - HB2 ASP- 115 20.96 +/- 9.02 1.869% * 0.0569% (0.29 1.0 0.02 0.02) = 0.001% HN LYS+ 81 - HB2 ASP- 115 17.59 +/- 5.76 1.666% * 0.0450% (0.23 1.0 0.02 0.02) = 0.001% HN GLY 58 - HB2 ASP- 115 20.42 +/- 7.36 1.703% * 0.0343% (0.18 1.0 0.02 0.02) = 0.001% HN SER 49 - HB2 ASP- 115 18.61 +/- 6.51 1.462% * 0.0224% (0.12 1.0 0.02 0.02) = 0.000% HN ASP- 28 - HB2 ASP- 115 20.68 +/- 5.01 0.784% * 0.0155% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3707 (4.86, 2.53, 41.54 ppm): 3 chemical-shift based assignments, quality = 0.517, support = 2.94, residual support = 19.0: O HA ASP- 115 - HB2 ASP- 115 2.65 +/- 0.26 99.170% * 99.8798% (0.52 10.0 2.94 19.00) = 99.999% kept HA THR 96 - HB2 ASP- 115 19.69 +/- 4.21 0.463% * 0.0924% (0.48 1.0 0.02 0.02) = 0.000% HA ILE 19 - HB2 ASP- 115 18.79 +/- 3.05 0.367% * 0.0278% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 3708 (4.86, 2.72, 41.54 ppm): 3 chemical-shift based assignments, quality = 0.47, support = 2.94, residual support = 19.0: O HA ASP- 115 - HB3 ASP- 115 2.79 +/- 0.25 98.905% * 99.8798% (0.47 10.0 2.94 19.00) = 99.999% kept HA THR 96 - HB3 ASP- 115 19.15 +/- 4.07 0.650% * 0.0924% (0.44 1.0 0.02 0.02) = 0.001% HA ILE 19 - HB3 ASP- 115 18.27 +/- 2.72 0.445% * 0.0278% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3709 (5.08, 2.60, 42.79 ppm): 2 chemical-shift based assignments, quality = 0.391, support = 2.69, residual support = 46.4: O HA PHE 34 - HB2 PHE 34 2.62 +/- 0.20 99.448% * 99.8767% (0.39 10.0 2.69 46.42) = 99.999% kept HA PHE 34 - HA1 GLY 58 18.04 +/- 3.01 0.552% * 0.1233% (0.48 1.0 0.02 0.02) = 0.001% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 3710 (7.33, 3.17, 42.79 ppm): 18 chemical-shift based assignments, quality = 0.586, support = 3.55, residual support = 46.1: O QD PHE 34 - HB3 PHE 34 2.46 +/- 0.18 56.978% * 73.6654% (0.58 10.0 3.61 46.42) = 95.342% kept QE PHE 34 - HB3 PHE 34 4.47 +/- 0.05 9.555% * 13.5538% (0.80 1.0 2.67 46.42) = 2.942% kept HZ PHE 34 - HB3 PHE 34 5.84 +/- 0.00 4.321% * 10.4884% (0.80 1.0 2.07 46.42) = 1.029% kept HZ2 TRP 51 - HA1 GLY 58 6.87 +/- 3.34 15.534% * 1.9243% (0.21 1.0 1.42 7.00) = 0.679% kept HN VAL 47 - HA1 GLY 58 9.13 +/- 2.46 8.375% * 0.0175% (0.14 1.0 0.02 0.02) = 0.003% HN VAL 47 - HB3 PHE 34 10.79 +/- 1.42 0.917% * 0.0656% (0.52 1.0 0.02 0.43) = 0.001% HN ARG+ 84 - HB3 PHE 34 13.85 +/- 3.52 0.670% * 0.0615% (0.48 1.0 0.02 0.02) = 0.001% QE PHE 34 - HA1 GLY 58 12.71 +/- 2.73 0.820% * 0.0271% (0.21 1.0 0.02 0.02) = 0.001% HZ PHE 34 - HA1 GLY 58 13.95 +/- 3.37 0.717% * 0.0271% (0.21 1.0 0.02 0.02) = 0.000% HZ2 TRP 51 - HB3 PHE 34 17.23 +/- 1.29 0.181% * 0.1014% (0.80 1.0 0.02 0.02) = 0.000% QD PHE 34 - HA1 GLY 58 13.98 +/- 2.48 0.499% * 0.0197% (0.15 1.0 0.02 0.02) = 0.000% HN ARG+ 84 - HA1 GLY 58 17.24 +/- 4.64 0.310% * 0.0164% (0.13 1.0 0.02 0.02) = 0.000% HZ2 TRP 51 - HE3 LYS+ 108 20.47 +/- 5.92 0.267% * 0.0064% (0.05 1.0 0.02 0.02) = 0.000% HN VAL 47 - HE3 LYS+ 108 20.23 +/- 5.33 0.252% * 0.0041% (0.03 1.0 0.02 0.02) = 0.000% QE PHE 34 - HE3 LYS+ 108 20.04 +/- 4.52 0.161% * 0.0064% (0.05 1.0 0.02 0.02) = 0.000% HZ PHE 34 - HE3 LYS+ 108 22.30 +/- 5.15 0.122% * 0.0064% (0.05 1.0 0.02 0.02) = 0.000% HN ARG+ 84 - HE3 LYS+ 108 22.00 +/- 5.13 0.179% * 0.0039% (0.03 1.0 0.02 0.02) = 0.000% QD PHE 34 - HE3 LYS+ 108 20.86 +/- 4.46 0.144% * 0.0046% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 3711 (8.77, 3.17, 42.79 ppm): 12 chemical-shift based assignments, quality = 0.638, support = 4.05, residual support = 46.4: O HN PHE 34 - HB3 PHE 34 2.77 +/- 0.56 80.128% * 98.5221% (0.64 10.0 4.05 46.42) = 99.932% kept HN VAL 62 - HA1 GLY 58 8.76 +/- 1.49 4.129% * 1.1237% (0.13 1.0 1.13 0.02) = 0.059% HN THR 95 - HB3 PHE 34 8.16 +/- 2.09 4.977% * 0.1028% (0.67 1.0 0.02 0.02) = 0.006% HN SER 69 - HA1 GLY 58 16.86 +/- 5.92 5.448% * 0.0212% (0.14 1.0 0.02 0.02) = 0.001% HN SER 69 - HB3 PHE 34 17.84 +/- 4.28 0.651% * 0.0796% (0.52 1.0 0.02 0.02) = 0.001% HN VAL 62 - HB3 PHE 34 16.76 +/- 2.33 0.686% * 0.0746% (0.48 1.0 0.02 0.02) = 0.001% HN PHE 34 - HA1 GLY 58 17.66 +/- 2.49 0.432% * 0.0263% (0.17 1.0 0.02 0.02) = 0.000% HN THR 95 - HA1 GLY 58 18.23 +/- 2.26 0.395% * 0.0274% (0.18 1.0 0.02 0.02) = 0.000% HN THR 95 - HE3 LYS+ 108 22.81 +/- 6.56 1.135% * 0.0065% (0.04 1.0 0.02 0.02) = 0.000% HN VAL 62 - HE3 LYS+ 108 18.39 +/- 6.17 0.882% * 0.0047% (0.03 1.0 0.02 0.02) = 0.000% HN SER 69 - HE3 LYS+ 108 18.69 +/- 5.36 0.808% * 0.0050% (0.03 1.0 0.02 0.02) = 0.000% HN PHE 34 - HE3 LYS+ 108 24.48 +/- 5.34 0.328% * 0.0062% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 3712 (8.78, 2.60, 42.79 ppm): 8 chemical-shift based assignments, quality = 0.391, support = 3.98, residual support = 46.1: O HN PHE 34 - HB2 PHE 34 3.43 +/- 0.41 79.034% * 93.4472% (0.39 10.0 4.00 46.42) = 99.363% kept HN VAL 62 - HA1 GLY 58 8.76 +/- 1.49 8.881% * 4.1260% (0.31 1.0 1.13 0.02) = 0.493% kept HN THR 95 - HB2 PHE 34 9.10 +/- 1.79 5.986% * 1.6200% (0.80 1.0 0.17 0.02) = 0.130% kept HN SER 69 - HA1 GLY 58 16.86 +/- 5.92 2.143% * 0.2187% (0.91 1.0 0.02 0.02) = 0.006% HN SER 69 - HB2 PHE 34 17.84 +/- 4.29 1.490% * 0.1772% (0.74 1.0 0.02 0.02) = 0.004% HN THR 95 - HA1 GLY 58 18.23 +/- 2.26 0.642% * 0.2364% (0.99 1.0 0.02 0.02) = 0.002% HN PHE 34 - HA1 GLY 58 17.66 +/- 2.49 0.713% * 0.1153% (0.48 1.0 0.02 0.02) = 0.001% HN VAL 62 - HB2 PHE 34 16.80 +/- 2.67 1.111% * 0.0593% (0.25 1.0 0.02 0.02) = 0.001% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 3713 (5.08, 3.17, 42.79 ppm): 3 chemical-shift based assignments, quality = 0.178, support = 2.73, residual support = 46.4: O HA PHE 34 - HB3 PHE 34 2.88 +/- 0.24 99.054% * 99.9670% (0.18 10.0 2.73 46.42) = 100.000% kept HA PHE 34 - HA1 GLY 58 18.04 +/- 3.01 0.667% * 0.0267% (0.05 1.0 0.02 0.02) = 0.000% HA PHE 34 - HE3 LYS+ 108 25.15 +/- 5.48 0.279% * 0.0063% (0.01 1.0 0.02 0.02) = 0.000% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 3714 (4.79, 1.73, 41.57 ppm): 3 chemical-shift based assignments, quality = 0.699, support = 5.31, residual support = 132.9: O HA LEU 23 - HB3 LEU 23 2.76 +/- 0.31 99.052% * 99.8718% (0.70 10.0 5.31 132.91) = 99.999% kept HB THR 39 - HB3 LEU 23 16.19 +/- 3.03 0.648% * 0.0425% (0.30 1.0 0.02 0.02) = 0.000% HA ASN 15 - HB3 LEU 23 20.14 +/- 1.42 0.300% * 0.0857% (0.60 1.0 0.02 0.02) = 0.000% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 3715 (4.79, 1.93, 41.57 ppm): 6 chemical-shift based assignments, quality = 0.698, support = 5.29, residual support = 132.6: O HA LEU 23 - HB2 LEU 23 2.53 +/- 0.24 90.285% * 96.8208% (0.70 10.0 5.30 132.91) = 99.757% kept HA LEU 23 - HB ILE 29 6.90 +/- 1.21 7.046% * 3.0083% (0.26 1.0 1.66 21.63) = 0.242% kept HB THR 39 - HB2 LEU 23 16.49 +/- 3.06 0.544% * 0.0412% (0.30 1.0 0.02 0.02) = 0.000% HB THR 39 - HB ILE 29 12.82 +/- 2.93 1.452% * 0.0154% (0.11 1.0 0.02 0.02) = 0.000% HA ASN 15 - HB2 LEU 23 20.68 +/- 1.55 0.190% * 0.0831% (0.60 1.0 0.02 0.02) = 0.000% HA ASN 15 - HB ILE 29 15.60 +/- 2.48 0.484% * 0.0311% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 3717 (2.72, 1.93, 41.57 ppm): 10 chemical-shift based assignments, quality = 0.442, support = 3.19, residual support = 25.6: HB3 PHE 21 - HB ILE 29 4.23 +/- 1.24 31.490% * 30.0334% (0.30 4.25 48.72) = 49.841% kept HA1 GLY 58 - HB2 LEU 23 7.88 +/- 3.43 14.941% * 29.5725% (0.84 1.50 3.24) = 23.285% kept HE3 LYS+ 20 - HB ILE 29 4.93 +/- 1.72 24.644% * 9.7010% (0.09 4.56 3.01) = 12.599% kept HB3 PHE 21 - HB2 LEU 23 6.73 +/- 1.11 11.773% * 13.8526% (0.81 0.73 1.04) = 8.595% kept HE3 LYS+ 20 - HB2 LEU 23 8.18 +/- 1.16 6.045% * 10.6471% (0.24 1.87 2.51) = 3.392% kept HA1 GLY 58 - HB ILE 29 9.16 +/- 3.09 7.754% * 5.5339% (0.31 0.75 0.02) = 2.261% kept HB3 ASP- 115 - HB2 LEU 23 20.41 +/- 5.58 0.664% * 0.2809% (0.60 0.02 0.02) = 0.010% HE3 LYS+ 120 - HB2 LEU 23 21.41 +/- 6.25 0.636% * 0.1990% (0.42 0.02 0.02) = 0.007% HE3 LYS+ 120 - HB ILE 29 18.63 +/- 6.13 1.248% * 0.0745% (0.16 0.02 0.02) = 0.005% HB3 ASP- 115 - HB ILE 29 17.87 +/- 4.67 0.803% * 0.1051% (0.22 0.02 0.02) = 0.004% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 3718 (0.28, 1.73, 41.57 ppm): 2 chemical-shift based assignments, quality = 0.757, support = 5.39, residual support = 132.9: O QD2 LEU 23 - HB3 LEU 23 2.53 +/- 0.41 98.429% * 99.9078% (0.76 10.0 5.39 132.91) = 99.999% kept QG1 VAL 122 - HB3 LEU 23 15.27 +/- 4.23 1.571% * 0.0922% (0.70 1.0 0.02 0.02) = 0.001% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 3719 (0.28, 1.93, 41.56 ppm): 4 chemical-shift based assignments, quality = 0.706, support = 4.91, residual support = 106.6: O T QD2 LEU 23 - HB2 LEU 23 2.87 +/- 0.40 54.394% * 71.5179% (0.83 10.0 10.00 5.30 132.91) = 76.355% kept T QD2 LEU 23 - HB ILE 29 3.32 +/- 1.09 43.673% * 27.5674% (0.32 1.0 10.00 3.65 21.63) = 23.631% kept T QG1 VAL 122 - HB2 LEU 23 15.65 +/- 4.29 0.603% * 0.6602% (0.76 1.0 10.00 0.02 0.02) = 0.008% T QG1 VAL 122 - HB ILE 29 13.41 +/- 3.98 1.329% * 0.2545% (0.29 1.0 10.00 0.02 0.02) = 0.007% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 3720 (0.61, 1.93, 41.56 ppm): 6 chemical-shift based assignments, quality = 0.38, support = 4.91, residual support = 113.0: O T QD1 LEU 23 - HB2 LEU 23 2.62 +/- 0.38 55.219% * 72.0763% (0.43 10.0 10.00 5.24 132.91) = 82.117% kept T QD1 LEU 23 - HB ILE 29 3.81 +/- 1.21 31.182% * 27.7827% (0.16 1.0 10.00 3.40 21.63) = 17.874% kept QG2 ILE 48 - HB2 LEU 23 8.91 +/- 2.10 3.690% * 0.0522% (0.31 1.0 1.00 0.02 0.02) = 0.004% QG2 ILE 48 - HB ILE 29 7.86 +/- 2.73 8.616% * 0.0201% (0.12 1.0 1.00 0.02 1.27) = 0.004% QG2 VAL 122 - HB2 LEU 23 16.26 +/- 4.20 0.420% * 0.0496% (0.29 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 122 - HB ILE 29 14.01 +/- 3.69 0.873% * 0.0191% (0.11 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 3721 (0.62, 1.73, 41.57 ppm): 1 chemical-shift based assignment, quality = 0.4, support = 0.02, residual support = 0.02: T QG2 ILE 48 - HB3 LEU 23 9.13 +/- 1.96 100.000% *100.0000% (0.40 10.00 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 16 structures by 3.64 A, eliminated. Peak unassigned. Peak 3722 (4.58, 2.66, 41.22 ppm): 8 chemical-shift based assignments, quality = 0.506, support = 1.42, residual support = 8.24: HA LYS+ 78 - HB3 ASP- 82 6.13 +/- 1.28 63.813% * 94.7642% (0.51 1.43 8.29) = 99.455% kept HA LYS+ 72 - HB3 ASP- 82 14.44 +/- 2.67 7.694% * 2.0445% (0.78 0.02 0.02) = 0.259% kept HA ASP- 25 - HB3 ASP- 82 22.59 +/- 7.39 5.533% * 1.3255% (0.51 0.02 0.02) = 0.121% kept HA LYS+ 72 - HB3 ASP- 36 21.68 +/- 6.89 8.172% * 0.6095% (0.23 0.02 0.02) = 0.082% HA LYS+ 78 - HB3 ASP- 36 19.44 +/- 5.34 7.358% * 0.3952% (0.15 0.02 0.02) = 0.048% HA LYS+ 55 - HB3 ASP- 82 21.07 +/- 6.94 4.085% * 0.3589% (0.14 0.02 0.02) = 0.024% HA ASP- 25 - HB3 ASP- 36 26.05 +/- 2.24 1.256% * 0.3952% (0.15 0.02 0.02) = 0.008% HA LYS+ 55 - HB3 ASP- 36 24.36 +/- 4.23 2.089% * 0.1070% (0.04 0.02 0.02) = 0.004% Distance limit 5.13 A violated in 3 structures by 1.04 A, kept. Peak 3723 (-0.07, 2.10, 41.75 ppm): 1 chemical-shift based assignment, quality = 0.117, support = 5.68, residual support = 166.8: O T QD1 LEU 43 - HB3 LEU 43 2.71 +/- 0.42 100.000% *100.0000% (0.12 10.0 10.00 5.68 166.82) = 100.000% kept Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 3724 (2.12, 2.10, 41.75 ppm): 1 diagonal assignment: HB3 LEU 43 - HB3 LEU 43 (0.72) kept Peak 3725 (3.75, 2.10, 41.75 ppm): 2 chemical-shift based assignments, quality = 0.66, support = 5.2, residual support = 166.8: O HA LEU 43 - HB3 LEU 43 2.55 +/- 0.25 99.560% * 99.8719% (0.66 10.0 5.20 166.82) = 99.999% kept HD3 PRO 104 - HB3 LEU 43 18.44 +/- 2.40 0.440% * 0.1281% (0.85 1.0 0.02 0.02) = 0.001% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 3726 (3.48, 2.10, 41.75 ppm): 5 chemical-shift based assignments, quality = 0.352, support = 2.98, residual support = 20.0: HA VAL 40 - HB3 LEU 43 4.45 +/- 0.81 48.072% * 42.4104% (0.29 3.75 26.88) = 74.234% kept HA1 GLY 30 - HB3 LEU 43 8.21 +/- 3.07 20.029% * 13.0827% (0.45 0.75 0.46) = 9.541% kept HD3 PRO 31 - HB3 LEU 43 9.90 +/- 2.70 8.684% * 23.0598% (0.59 1.01 0.02) = 7.292% kept HA VAL 80 - HB3 LEU 43 11.85 +/- 4.49 13.093% * 9.5117% (0.32 0.76 0.76) = 4.535% kept HA1 GLY 71 - HB3 LEU 43 18.44 +/- 5.68 10.122% * 11.9354% (0.72 0.43 0.02) = 4.399% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3727 (3.49, 1.16, 41.79 ppm): 6 chemical-shift based assignments, quality = 0.784, support = 0.481, residual support = 0.399: HA1 GLY 30 - HB2 LEU 43 8.23 +/- 3.29 32.522% * 73.8141% (0.87 0.48 0.46) = 86.012% kept HD3 PRO 31 - HB2 LEU 43 9.98 +/- 2.89 15.276% * 21.6662% (0.20 0.60 0.02) = 11.859% kept HA1 GLY 30 - HB2 LEU 74 14.16 +/- 5.06 12.572% * 2.1598% (0.61 0.02 0.02) = 0.973% kept HA1 GLY 71 - HB2 LEU 43 18.39 +/- 5.60 13.663% * 1.0983% (0.31 0.02 0.02) = 0.538% kept HA1 GLY 71 - HB2 LEU 74 10.31 +/- 0.94 16.338% * 0.7634% (0.21 0.02 0.02) = 0.447% kept HD3 PRO 31 - HB2 LEU 74 14.97 +/- 5.29 9.628% * 0.4982% (0.14 0.02 0.02) = 0.172% kept Distance limit 5.50 A violated in 5 structures by 1.09 A, kept. Peak 3728 (3.49, 3.48, 42.75 ppm): 1 diagonal assignment: HA1 GLY 30 - HA1 GLY 30 (0.83) kept Peak 3729 (3.16, 3.16, 43.82 ppm): 2 diagonal assignments: HD3 ARG+ 84 - HD3 ARG+ 84 (0.57) kept HD2 ARG+ 53 - HD2 ARG+ 53 (0.12) kept Peak 3730 (3.71, 3.16, 43.82 ppm): 10 chemical-shift based assignments, quality = 0.588, support = 0.288, residual support = 0.59: HA LYS+ 81 - HD3 ARG+ 84 7.69 +/- 2.06 19.345% * 27.9407% (0.54 0.23 0.27) = 49.546% kept HB3 SER 69 - HD3 ARG+ 84 13.06 +/- 3.51 7.477% * 63.4681% (0.72 0.38 0.25) = 43.500% kept HD2 PRO 52 - HD2 ARG+ 53 7.62 +/- 1.83 14.208% * 2.4632% (0.04 0.30 9.77) = 3.208% kept HB2 TRP 51 - HD2 ARG+ 53 7.22 +/- 2.93 23.315% * 0.5618% (0.12 0.02 2.61) = 1.201% kept HA LEU 43 - HD3 ARG+ 84 13.37 +/- 4.66 8.923% * 1.0016% (0.22 0.02 0.02) = 0.819% kept HB2 TRP 51 - HD3 ARG+ 84 18.22 +/- 4.19 3.061% * 2.1850% (0.47 0.02 0.02) = 0.613% kept HA LYS+ 81 - HD2 ARG+ 53 19.38 +/- 6.96 6.773% * 0.6362% (0.14 0.02 0.02) = 0.395% kept HB3 SER 69 - HD2 ARG+ 53 20.05 +/- 6.36 3.979% * 0.8550% (0.19 0.02 0.02) = 0.312% kept HA LEU 43 - HD2 ARG+ 53 13.69 +/- 3.96 9.929% * 0.2575% (0.06 0.02 0.02) = 0.234% kept HD2 PRO 52 - HD3 ARG+ 84 19.71 +/- 4.46 2.988% * 0.6309% (0.14 0.02 0.02) = 0.173% kept Distance limit 5.16 A violated in 4 structures by 0.67 A, kept. Peak 3731 (2.63, 2.64, 43.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3732 (2.63, 2.46, 43.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3733 (2.46, 2.46, 43.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3734 (2.47, 2.64, 43.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3735 (1.63, 2.65, 41.23 ppm): 16 chemical-shift based assignments, quality = 0.652, support = 4.27, residual support = 7.63: HG3 LYS+ 78 - HB3 ASP- 82 3.84 +/- 2.37 50.069% * 70.7259% (0.64 4.60 8.29) = 91.821% kept HB VAL 122 - HB3 ASP- 82 12.15 +/- 4.58 12.157% * 11.2418% (0.89 0.53 0.65) = 3.544% kept HB3 ARG+ 22 - HB3 ASP- 82 18.54 +/- 6.40 12.021% * 8.9961% (0.52 0.72 0.02) = 2.804% kept HG LEU 43 - HB3 ASP- 82 14.84 +/- 5.11 11.843% * 5.5000% (0.89 0.26 0.02) = 1.689% kept HG LEU 23 - HB3 ASP- 82 18.47 +/- 6.44 1.618% * 1.8104% (0.96 0.08 0.02) = 0.076% HG12 ILE 101 - HB3 ASP- 82 17.98 +/- 6.68 2.063% * 0.4389% (0.92 0.02 0.02) = 0.023% HB ILE 68 - HB3 ASP- 82 14.07 +/- 3.20 1.835% * 0.4264% (0.89 0.02 0.02) = 0.020% HG LEU 43 - HB3 ASP- 36 11.20 +/- 2.11 3.456% * 0.1056% (0.22 0.02 0.02) = 0.009% HG2 LYS+ 110 - HB3 ASP- 82 20.63 +/- 5.95 0.939% * 0.1468% (0.31 0.02 0.02) = 0.004% HB ILE 68 - HB3 ASP- 36 20.14 +/- 5.96 1.095% * 0.1056% (0.22 0.02 0.02) = 0.003% HG3 LYS+ 78 - HB3 ASP- 36 19.08 +/- 4.71 1.032% * 0.0762% (0.16 0.02 0.02) = 0.002% HG12 ILE 101 - HB3 ASP- 36 21.77 +/- 3.89 0.463% * 0.1087% (0.23 0.02 0.02) = 0.001% HB VAL 122 - HB3 ASP- 36 21.68 +/- 4.41 0.462% * 0.1056% (0.22 0.02 0.02) = 0.001% HG LEU 23 - HB3 ASP- 36 20.76 +/- 2.32 0.290% * 0.1137% (0.24 0.02 0.02) = 0.001% HB3 ARG+ 22 - HB3 ASP- 36 17.83 +/- 3.18 0.419% * 0.0620% (0.13 0.02 0.02) = 0.001% HG2 LYS+ 110 - HB3 ASP- 36 25.51 +/- 4.70 0.238% * 0.0364% (0.08 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 3736 (1.64, 2.17, 41.26 ppm): 11 chemical-shift based assignments, quality = 0.383, support = 2.32, residual support = 6.04: HG3 LYS+ 78 - HB2 ASP- 82 4.25 +/- 2.23 41.917% * 43.7803% (0.30 2.97 8.29) = 71.771% kept HB VAL 122 - HB2 ASP- 82 11.36 +/- 4.98 19.204% * 18.7656% (0.54 0.72 0.65) = 14.094% kept HB3 ARG+ 22 - HB2 ASP- 82 18.14 +/- 6.21 10.715% * 25.3708% (0.74 0.70 0.02) = 10.632% kept HB3 LYS+ 66 - HB2 ASP- 82 12.24 +/- 4.83 13.689% * 5.7671% (0.27 0.43 0.02) = 3.088% kept HG LEU 43 - HB2 ASP- 82 14.55 +/- 4.40 1.960% * 2.1368% (0.54 0.08 0.02) = 0.164% kept HG LEU 23 - HB2 ASP- 82 18.10 +/- 6.29 1.179% * 2.5538% (0.65 0.08 0.02) = 0.118% kept HG12 ILE 101 - HB2 ASP- 82 17.46 +/- 6.89 2.429% * 0.5583% (0.58 0.02 0.02) = 0.053% HB3 MET 97 - HB2 ASP- 82 15.58 +/- 4.48 5.425% * 0.1708% (0.18 0.02 0.02) = 0.036% HB ILE 68 - HB2 ASP- 82 13.26 +/- 2.96 1.503% * 0.5234% (0.54 0.02 0.02) = 0.031% HB ILE 100 - HB2 ASP- 82 19.46 +/- 5.59 0.931% * 0.2399% (0.25 0.02 0.02) = 0.009% HB3 MET 126 - HB2 ASP- 82 20.65 +/- 5.80 1.047% * 0.1332% (0.14 0.02 0.02) = 0.005% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 3737 (0.28, 2.91, 41.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3738 (0.28, 2.76, 41.87 ppm): 4 chemical-shift based assignments, quality = 0.231, support = 0.633, residual support = 1.97: T QD2 LEU 23 - HE3 LYS+ 20 4.91 +/- 0.87 59.119% * 62.8210% (0.20 10.00 0.75 2.51) = 78.214% kept T QG1 VAL 122 - HB3 ASP- 115 8.59 +/- 4.10 31.157% * 32.4769% (0.35 10.00 0.22 0.02) = 21.310% kept T QD2 LEU 23 - HB3 ASP- 115 16.08 +/- 3.99 4.708% * 3.0997% (0.37 10.00 0.02 0.02) = 0.307% kept T QG1 VAL 122 - HE3 LYS+ 20 14.42 +/- 3.66 5.017% * 1.6024% (0.19 10.00 0.02 0.02) = 0.169% kept Distance limit 4.91 A violated in 0 structures by 0.08 A, kept. Peak 3739 (0.28, 1.93, 41.87 ppm): 2 chemical-shift based assignments, quality = 0.24, support = 5.3, residual support = 132.9: O T QD2 LEU 23 - HB2 LEU 23 2.87 +/- 0.40 98.791% * 99.0525% (0.24 10.0 10.00 5.30 132.91) = 99.988% kept T QG1 VAL 122 - HB2 LEU 23 15.65 +/- 4.29 1.209% * 0.9475% (0.23 1.0 10.00 0.02 0.02) = 0.012% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 3740 (0.28, 1.74, 41.87 ppm): 2 chemical-shift based assignments, quality = 0.259, support = 5.39, residual support = 132.9: O QD2 LEU 23 - HB3 LEU 23 2.53 +/- 0.41 98.429% * 99.9044% (0.26 10.0 5.39 132.91) = 99.998% kept QG1 VAL 122 - HB3 LEU 23 15.27 +/- 4.23 1.571% * 0.0956% (0.25 1.0 0.02 0.02) = 0.002% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 3741 (1.93, 1.74, 41.87 ppm): 14 chemical-shift based assignments, quality = 0.249, support = 4.87, residual support = 124.6: O T HB2 LEU 23 - HB3 LEU 23 1.75 +/- 0.00 81.383% * 47.8970% (0.25 10.0 10.00 4.97 132.91) = 92.527% kept T HB ILE 29 - HB3 LEU 23 5.92 +/- 1.53 6.075% * 51.7710% (0.27 1.0 10.00 3.57 21.63) = 7.465% kept HB2 GLU- 75 - HB3 LEU 23 15.42 +/- 6.00 6.368% * 0.0294% (0.15 1.0 1.00 0.02 0.18) = 0.004% HB3 ARG+ 53 - HB3 LEU 23 10.52 +/- 3.50 2.316% * 0.0129% (0.07 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 55 - HB3 LEU 23 9.93 +/- 3.79 1.507% * 0.0195% (0.10 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 56 - HB3 LEU 23 11.81 +/- 2.89 0.526% * 0.0465% (0.24 1.0 1.00 0.02 0.02) = 0.001% HB3 GLN 102 - HB3 LEU 23 12.05 +/- 3.04 0.434% * 0.0253% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 112 - HB3 LEU 23 17.01 +/- 4.73 0.325% * 0.0298% (0.15 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 31 - HB3 LEU 23 11.35 +/- 1.93 0.403% * 0.0177% (0.09 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 LEU 23 16.16 +/- 4.65 0.332% * 0.0173% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 116 - HB3 LEU 23 20.98 +/- 6.08 0.098% * 0.0450% (0.23 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 63 - HB3 LEU 23 16.81 +/- 2.27 0.119% * 0.0356% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 10 - HB3 LEU 23 23.58 +/- 3.63 0.042% * 0.0450% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB3 CYS 123 - HB3 LEU 23 22.20 +/- 4.98 0.072% * 0.0080% (0.04 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 3742 (1.75, 1.74, 41.87 ppm): 1 diagonal assignment: HB3 LEU 23 - HB3 LEU 23 (0.26) kept Peak 3743 (1.93, 1.93, 41.87 ppm): 1 diagonal assignment: HB2 LEU 23 - HB2 LEU 23 (0.23) kept Peak 3744 (1.75, 1.93, 41.87 ppm): 5 chemical-shift based assignments, quality = 0.244, support = 4.97, residual support = 132.9: O T HB3 LEU 23 - HB2 LEU 23 1.75 +/- 0.00 99.045% * 99.6891% (0.24 10.0 10.00 4.97 132.91) = 99.999% kept HB ILE 48 - HB2 LEU 23 10.67 +/- 1.70 0.568% * 0.0912% (0.22 1.0 1.00 0.02 0.02) = 0.001% HB2 LEU 17 - HB2 LEU 23 17.36 +/- 3.62 0.167% * 0.0962% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 117 - HB2 LEU 23 21.88 +/- 5.99 0.107% * 0.1008% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 18 - HB2 LEU 23 17.19 +/- 1.30 0.112% * 0.0226% (0.06 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 3745 (0.93, 1.62, 41.87 ppm): 15 chemical-shift based assignments, quality = 0.977, support = 5.79, residual support = 113.4: O HG12 ILE 68 - HB ILE 68 2.81 +/- 0.26 46.948% * 93.0248% (0.99 10.0 5.82 115.00) = 97.933% kept QD1 LEU 67 - HB ILE 68 4.86 +/- 1.11 14.395% * 6.2604% (0.31 1.0 4.36 36.82) = 2.021% kept HB2 ARG+ 84 - HB ILE 68 14.10 +/- 3.93 6.007% * 0.0859% (0.92 1.0 0.02 0.02) = 0.012% QG2 VAL 105 - HB ILE 68 15.32 +/- 6.38 4.881% * 0.0834% (0.89 1.0 0.02 0.02) = 0.009% QG1 VAL 47 - HB ILE 68 13.75 +/- 4.15 11.445% * 0.0232% (0.25 1.0 0.02 0.02) = 0.006% QD1 LEU 17 - HB ILE 68 14.33 +/- 5.22 3.066% * 0.0807% (0.86 1.0 0.02 0.02) = 0.006% QG2 VAL 73 - HB ILE 68 6.35 +/- 1.00 5.427% * 0.0349% (0.37 1.0 0.02 14.22) = 0.004% QG1 VAL 105 - HB ILE 68 16.03 +/- 6.46 1.795% * 0.0777% (0.83 1.0 0.02 0.02) = 0.003% QG2 VAL 80 - HB ILE 68 11.53 +/- 2.62 1.481% * 0.0880% (0.94 1.0 0.02 0.02) = 0.003% HG3 LYS+ 110 - HB ILE 68 17.41 +/- 6.24 0.485% * 0.0922% (0.98 1.0 0.02 0.02) = 0.001% HG3 LYS+ 117 - HB ILE 68 16.88 +/- 4.05 0.951% * 0.0349% (0.37 1.0 0.02 0.02) = 0.001% QG2 ILE 29 - HB ILE 68 13.46 +/- 4.26 1.036% * 0.0317% (0.34 1.0 0.02 0.02) = 0.001% QG2 VAL 62 - HB ILE 68 13.04 +/- 2.08 0.629% * 0.0453% (0.48 1.0 0.02 0.02) = 0.001% QG2 VAL 40 - HB ILE 68 13.14 +/- 3.76 0.830% * 0.0184% (0.20 1.0 0.02 0.02) = 0.000% QG2 VAL 87 - HB ILE 68 16.10 +/- 3.96 0.623% * 0.0184% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 3746 (1.63, 1.62, 41.87 ppm): 1 diagonal assignment: HB ILE 68 - HB ILE 68 (0.89) kept Peak 3747 (8.30, 2.13, 45.43 ppm): 6 chemical-shift based assignments, quality = 0.711, support = 3.15, residual support = 36.5: O HN ASP- 28 - HB2 ASP- 28 3.46 +/- 0.37 83.461% * 99.2591% (0.71 10.0 3.15 36.53) = 99.934% kept HN VAL 99 - HB2 ASP- 28 8.72 +/- 3.12 10.189% * 0.4850% (0.63 1.0 0.11 0.10) = 0.060% HN ALA 91 - HB2 ASP- 28 17.28 +/- 3.77 2.412% * 0.1367% (0.98 1.0 0.02 0.02) = 0.004% HN ASN 76 - HB2 ASP- 28 16.69 +/- 4.56 2.154% * 0.0422% (0.30 1.0 0.02 0.02) = 0.001% HN ASN 89 - HB2 ASP- 28 19.37 +/- 4.25 0.987% * 0.0466% (0.33 1.0 0.02 0.02) = 0.001% HN GLY 114 - HB2 ASP- 28 19.45 +/- 4.39 0.797% * 0.0304% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 3748 (9.31, 2.13, 45.43 ppm): 2 chemical-shift based assignments, quality = 0.862, support = 4.48, residual support = 27.0: HN ILE 29 - HB2 ASP- 28 3.75 +/- 0.40 71.375% * 90.1384% (0.88 4.63 28.14) = 95.797% kept HN LEU 23 - HB2 ASP- 28 5.82 +/- 1.45 28.625% * 9.8616% (0.48 0.93 0.18) = 4.203% kept Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 3749 (9.31, 2.39, 45.43 ppm): 2 chemical-shift based assignments, quality = 0.87, support = 5.72, residual support = 27.5: HN ILE 29 - HB3 ASP- 28 3.38 +/- 0.44 79.372% * 92.0016% (0.88 5.83 28.14) = 97.790% kept HN LEU 23 - HB3 ASP- 28 6.19 +/- 1.19 20.628% * 7.9984% (0.48 0.93 0.18) = 2.210% kept Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 3750 (8.51, 1.35, 45.37 ppm): 2 chemical-shift based assignments, quality = 0.154, support = 7.03, residual support = 45.5: HN GLU- 18 - HB3 LEU 17 4.05 +/- 0.37 76.593% * 83.1227% (0.15 7.41 48.32) = 94.158% kept HN GLU- 10 - HB3 LEU 17 10.52 +/- 4.16 23.407% * 16.8773% (0.27 0.84 0.38) = 5.842% kept Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 3751 (8.52, 1.74, 45.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3752 (3.97, 3.98, 45.56 ppm): 2 diagonal assignments: HA1 GLY 92 - HA1 GLY 92 (0.34) kept HA1 GLY 114 - HA1 GLY 114 (0.02) kept Peak 3753 (7.83, 3.98, 45.56 ppm): 6 chemical-shift based assignments, quality = 0.154, support = 2.59, residual support = 15.8: O HN ALA 93 - HA1 GLY 92 3.32 +/- 0.18 85.334% * 99.3342% (0.15 10.0 2.59 15.82) = 99.989% kept HN LYS+ 63 - HA1 GLY 114 15.54 +/- 7.30 9.605% * 0.0520% (0.08 1.0 0.02 0.02) = 0.006% HN LYS+ 63 - HA1 GLY 92 21.18 +/- 5.02 0.676% * 0.3502% (0.54 1.0 0.02 0.02) = 0.003% HN LYS+ 55 - HA1 GLY 92 23.80 +/- 4.95 0.592% * 0.2167% (0.34 1.0 0.02 0.02) = 0.002% HN ALA 93 - HA1 GLY 114 20.23 +/- 7.81 2.605% * 0.0147% (0.02 1.0 0.02 0.02) = 0.000% HN LYS+ 55 - HA1 GLY 114 22.61 +/- 6.76 1.187% * 0.0322% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3754 (7.83, 3.82, 45.56 ppm): 3 chemical-shift based assignments, quality = 0.176, support = 2.59, residual support = 15.8: O HN ALA 93 - HA2 GLY 92 3.35 +/- 0.18 98.423% * 99.4325% (0.18 10.0 2.59 15.82) = 99.996% kept HN LYS+ 63 - HA2 GLY 92 21.68 +/- 5.09 0.736% * 0.3505% (0.62 1.0 0.02 0.02) = 0.003% HN LYS+ 55 - HA2 GLY 92 24.43 +/- 4.88 0.840% * 0.2169% (0.38 1.0 0.02 0.02) = 0.002% Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 3755 (8.46, 3.82, 45.56 ppm): 7 chemical-shift based assignments, quality = 0.549, support = 2.21, residual support = 8.85: O HN GLY 92 - HA2 GLY 92 2.81 +/- 0.22 86.176% * 99.6509% (0.55 10.0 2.21 8.85) = 99.993% kept HN GLU- 18 - HA2 GLY 92 9.16 +/- 2.77 4.471% * 0.0472% (0.26 1.0 0.02 0.15) = 0.002% HN GLU- 10 - HA2 GLY 92 12.75 +/- 5.14 6.011% * 0.0286% (0.16 1.0 0.02 0.02) = 0.002% HN LEU 74 - HA2 GLY 92 17.36 +/- 6.56 1.180% * 0.0834% (0.46 1.0 0.02 0.02) = 0.001% HN LYS+ 113 - HA2 GLY 92 19.42 +/- 7.22 1.569% * 0.0604% (0.33 1.0 0.02 0.02) = 0.001% HN GLU- 107 - HA2 GLY 92 26.36 +/- 6.18 0.206% * 0.1139% (0.63 1.0 0.02 0.02) = 0.000% HN ARG+ 53 - HA2 GLY 92 24.03 +/- 5.16 0.388% * 0.0155% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 3756 (7.97, 3.46, 45.56 ppm): 2 chemical-shift based assignments, quality = 0.376, support = 3.63, residual support = 14.9: O HN LYS+ 72 - HA1 GLY 71 3.27 +/- 0.31 89.022% * 98.5871% (0.38 10.0 3.64 14.96) = 99.824% kept HN LEU 43 - HA1 GLY 71 18.58 +/- 5.55 10.978% * 1.4129% (0.35 1.0 0.31 0.02) = 0.176% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3757 (7.34, 7.34, 45.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3758 (7.15, 7.16, 45.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3759 (9.51, 7.16, 45.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3760 (8.26, 1.21, 46.81 ppm): 9 chemical-shift based assignments, quality = 0.45, support = 5.11, residual support = 87.8: O HN LEU 67 - HB2 LEU 67 3.03 +/- 0.61 73.141% * 98.3802% (0.45 10.0 5.11 87.85) = 99.939% kept HN THR 106 - HB2 LEU 67 17.64 +/- 6.55 2.295% * 0.8522% (0.85 1.0 0.09 0.02) = 0.027% HN GLN 16 - HB2 LEU 67 17.16 +/- 5.66 4.705% * 0.1622% (0.74 1.0 0.02 0.28) = 0.011% HN GLY 58 - HB2 LEU 67 14.26 +/- 5.98 7.923% * 0.0769% (0.35 1.0 0.02 0.02) = 0.008% HN ASP- 115 - HB2 LEU 67 13.61 +/- 3.93 1.900% * 0.1870% (0.86 1.0 0.02 0.02) = 0.005% HN SER 49 - HB2 LEU 67 13.49 +/- 4.24 5.119% * 0.0520% (0.24 1.0 0.02 0.02) = 0.004% HN LYS+ 81 - HB2 LEU 67 12.45 +/- 2.72 2.275% * 0.0984% (0.45 1.0 0.02 0.02) = 0.003% HN ASN 89 - HB2 LEU 67 16.88 +/- 5.31 1.821% * 0.0702% (0.32 1.0 0.02 0.02) = 0.002% HN GLU- 12 - HB2 LEU 67 20.95 +/- 6.05 0.820% * 0.1210% (0.55 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3761 (8.87, 1.21, 46.81 ppm): 2 chemical-shift based assignments, quality = 0.742, support = 5.31, residual support = 36.8: HN ILE 68 - HB2 LEU 67 3.76 +/- 0.63 98.457% * 99.6387% (0.74 5.31 36.82) = 99.994% kept HN ASP- 36 - HB2 LEU 67 18.42 +/- 4.11 1.543% * 0.3613% (0.71 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3762 (8.26, 1.47, 46.81 ppm): 9 chemical-shift based assignments, quality = 0.464, support = 4.62, residual support = 87.7: O HN LEU 67 - HB3 LEU 67 3.38 +/- 0.40 66.140% * 98.3802% (0.46 10.0 4.62 87.85) = 99.880% kept HN THR 106 - HB3 LEU 67 17.57 +/- 6.77 5.514% * 0.8522% (0.88 1.0 0.09 0.02) = 0.072% HN GLN 16 - HB3 LEU 67 17.36 +/- 5.59 8.422% * 0.1622% (0.77 1.0 0.02 0.28) = 0.021% HN GLY 58 - HB3 LEU 67 14.87 +/- 5.75 7.275% * 0.0769% (0.36 1.0 0.02 0.02) = 0.009% HN ASP- 115 - HB3 LEU 67 13.63 +/- 3.86 2.297% * 0.1870% (0.88 1.0 0.02 0.02) = 0.007% HN ASN 89 - HB3 LEU 67 16.91 +/- 5.28 3.485% * 0.0702% (0.33 1.0 0.02 0.02) = 0.004% HN LYS+ 81 - HB3 LEU 67 12.29 +/- 2.50 2.149% * 0.0984% (0.46 1.0 0.02 0.02) = 0.003% HN SER 49 - HB3 LEU 67 14.06 +/- 3.51 3.469% * 0.0520% (0.25 1.0 0.02 0.02) = 0.003% HN GLU- 12 - HB3 LEU 67 21.04 +/- 6.06 1.248% * 0.1210% (0.57 1.0 0.02 0.02) = 0.002% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 3763 (7.34, 7.34, 48.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3764 (6.89, 6.89, 48.99 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3765 (3.61, 3.61, 50.61 ppm): 1 diagonal assignment: HD2 PRO 112 - HD2 PRO 112 (0.29) kept Peak 3766 (3.75, 3.75, 50.58 ppm): 1 diagonal assignment: HD3 PRO 104 - HD3 PRO 104 (0.89) kept Peak 3767 (2.27, 3.61, 50.61 ppm): 51 chemical-shift based assignments, quality = 0.352, support = 5.04, residual support = 46.6: O T HG2 PRO 112 - HD2 PRO 112 2.65 +/- 0.29 45.312% * 51.0106% (0.36 10.0 10.00 5.42 46.62) = 75.520% kept O HB3 PRO 112 - HD2 PRO 112 3.92 +/- 0.20 15.809% * 47.3124% (0.33 10.0 1.00 3.87 46.62) = 24.439% kept T HG2 PRO 112 - HD2 PRO 104 15.37 +/- 4.23 0.566% * 0.5166% (0.36 1.0 10.00 0.02 0.02) = 0.010% HG3 GLU- 75 - HD2 PRO 112 10.88 +/- 6.03 5.562% * 0.0514% (0.36 1.0 1.00 0.02 4.95) = 0.009% T HG2 PRO 112 - HD2 PRO 31 15.25 +/- 5.25 0.853% * 0.1170% (0.08 1.0 10.00 0.02 0.02) = 0.003% HG2 GLU- 64 - HD2 PRO 112 12.62 +/- 5.97 3.697% * 0.0252% (0.18 1.0 1.00 0.02 0.28) = 0.003% HG3 GLU- 64 - HD2 PRO 112 12.53 +/- 5.83 3.355% * 0.0116% (0.08 1.0 1.00 0.02 0.28) = 0.001% HG3 GLU- 75 - HD2 PRO 104 17.70 +/- 5.58 0.695% * 0.0520% (0.37 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 75 - HD2 PRO 31 14.12 +/- 5.42 2.733% * 0.0118% (0.08 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 112 - HD2 PRO 104 16.58 +/- 4.78 0.610% * 0.0479% (0.34 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 117 - HD2 PRO 112 14.15 +/- 2.84 0.529% * 0.0514% (0.36 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 54 - HD2 PRO 104 19.88 +/- 5.53 0.549% * 0.0460% (0.32 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 107 - HD2 PRO 112 12.66 +/- 2.41 0.573% * 0.0420% (0.29 1.0 1.00 0.02 0.02) = 0.001% HG2 GLU- 64 - HD2 PRO 104 15.12 +/- 6.30 0.932% * 0.0255% (0.18 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 107 - HD2 PRO 104 12.41 +/- 1.24 0.493% * 0.0425% (0.30 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 117 - HD2 PRO 31 19.05 +/- 6.74 1.572% * 0.0118% (0.08 1.0 1.00 0.02 0.02) = 0.001% HA1 GLY 58 - HD2 PRO 104 14.77 +/- 3.59 0.690% * 0.0248% (0.17 1.0 1.00 0.02 0.02) = 0.001% HB VAL 80 - HD2 PRO 104 20.98 +/- 5.69 0.312% * 0.0529% (0.37 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 117 - HD2 PRO 104 22.94 +/- 6.07 0.312% * 0.0520% (0.37 1.0 1.00 0.02 0.02) = 0.001% HB3 ASN 15 - HD2 PRO 112 20.59 +/- 6.40 0.845% * 0.0179% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB VAL 80 - HD2 PRO 112 16.64 +/- 3.64 0.286% * 0.0523% (0.37 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 35 - HD2 PRO 112 21.64 +/- 4.04 0.292% * 0.0501% (0.35 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HD2 PRO 112 16.17 +/- 4.80 0.540% * 0.0244% (0.17 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 54 - HD2 PRO 31 18.04 +/- 5.07 1.263% * 0.0104% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HD2 PRO 112 15.63 +/- 5.52 0.491% * 0.0255% (0.18 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 54 - HD2 PRO 112 21.60 +/- 6.21 0.209% * 0.0454% (0.32 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 64 - HD2 PRO 104 14.73 +/- 5.84 0.745% * 0.0118% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB VAL 80 - HD2 PRO 31 15.47 +/- 4.36 0.605% * 0.0120% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 112 - HD2 PRO 31 15.93 +/- 5.25 0.620% * 0.0109% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HD2 PRO 104 18.35 +/- 4.17 0.248% * 0.0258% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HD2 PRO 31 12.99 +/- 3.60 1.058% * 0.0059% (0.04 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HD2 PRO 31 13.50 +/- 3.57 1.021% * 0.0056% (0.04 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 10 - HD2 PRO 112 24.09 +/- 7.56 0.437% * 0.0117% (0.08 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HD2 PRO 31 16.76 +/- 5.41 0.763% * 0.0058% (0.04 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 56 - HD2 PRO 112 20.93 +/- 5.58 0.337% * 0.0131% (0.09 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 56 - HD2 PRO 104 18.83 +/- 3.88 0.279% * 0.0132% (0.09 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 56 - HD2 PRO 104 19.11 +/- 4.29 0.363% * 0.0093% (0.07 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 56 - HD2 PRO 112 20.90 +/- 5.46 0.308% * 0.0092% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 35 - HD2 PRO 104 27.11 +/- 2.90 0.051% * 0.0508% (0.36 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 35 - HD2 PRO 31 16.39 +/- 0.96 0.206% * 0.0115% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB3 ASN 15 - HD2 PRO 31 13.73 +/- 2.99 0.553% * 0.0041% (0.03 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 64 - HD2 PRO 31 16.48 +/- 5.02 0.806% * 0.0027% (0.02 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 86 - HD2 PRO 31 18.97 +/- 5.24 0.957% * 0.0019% (0.01 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 107 - HD2 PRO 31 21.46 +/- 5.62 0.179% * 0.0096% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB3 ASN 15 - HD2 PRO 104 27.01 +/- 4.03 0.062% * 0.0181% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 86 - HD2 PRO 112 21.51 +/- 3.76 0.135% * 0.0081% (0.06 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 56 - HD2 PRO 31 17.64 +/- 4.26 0.331% * 0.0030% (0.02 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 56 - HD2 PRO 31 17.71 +/- 4.56 0.438% * 0.0021% (0.01 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 10 - HD2 PRO 31 17.76 +/- 3.75 0.294% * 0.0027% (0.02 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 86 - HD2 PRO 104 26.70 +/- 4.99 0.079% * 0.0082% (0.06 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 10 - HD2 PRO 104 30.17 +/- 4.78 0.042% * 0.0118% (0.08 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 3768 (1.36, 3.46, 50.99 ppm): 8 chemical-shift based assignments, quality = 0.907, support = 2.05, residual support = 11.1: HB3 LYS+ 20 - HD3 PRO 31 5.20 +/- 1.78 39.324% * 94.9124% (0.91 2.08 11.23) = 98.840% kept HG3 ARG+ 22 - HD3 PRO 31 10.69 +/- 2.13 11.578% * 0.8520% (0.85 0.02 0.02) = 0.261% kept HB3 LEU 17 - HD3 PRO 31 11.46 +/- 2.67 9.946% * 0.9047% (0.90 0.02 0.02) = 0.238% kept QB ALA 11 - HD3 PRO 31 14.48 +/- 4.01 8.865% * 0.9047% (0.90 0.02 0.02) = 0.212% kept HG2 LYS+ 78 - HD3 PRO 31 17.60 +/- 5.99 10.447% * 0.7053% (0.70 0.02 0.02) = 0.195% kept QG2 THR 39 - HD3 PRO 31 11.99 +/- 3.01 7.585% * 0.5225% (0.52 0.02 0.02) = 0.105% kept HG13 ILE 68 - HD3 PRO 31 17.73 +/- 6.89 9.629% * 0.3464% (0.34 0.02 0.02) = 0.088% HG3 LYS+ 81 - HD3 PRO 31 17.80 +/- 5.95 2.625% * 0.8520% (0.85 0.02 0.02) = 0.059% Distance limit 4.82 A violated in 2 structures by 0.42 A, kept. Peak 3769 (1.36, 3.58, 50.95 ppm): 16 chemical-shift based assignments, quality = 0.954, support = 2.12, residual support = 11.1: HB3 LYS+ 20 - HD2 PRO 31 5.73 +/- 1.70 29.949% * 93.8135% (0.96 2.15 11.23) = 98.662% kept QB ALA 11 - HD2 PRO 31 14.35 +/- 4.23 8.817% * 0.8644% (0.95 0.02 0.02) = 0.268% kept HG2 LYS+ 78 - HD2 PRO 31 17.68 +/- 6.27 10.233% * 0.6739% (0.74 0.02 0.02) = 0.242% kept HG3 ARG+ 22 - HD2 PRO 31 11.42 +/- 2.02 8.164% * 0.8140% (0.89 0.02 0.02) = 0.233% kept HB3 LEU 17 - HD2 PRO 31 11.56 +/- 2.87 6.955% * 0.8644% (0.95 0.02 0.02) = 0.211% kept HG13 ILE 68 - HD2 PRO 31 17.94 +/- 6.99 8.304% * 0.3310% (0.36 0.02 0.02) = 0.097% QG2 THR 39 - HD2 PRO 31 12.09 +/- 3.09 4.785% * 0.4993% (0.55 0.02 0.02) = 0.084% HG3 LYS+ 81 - HD2 PRO 31 17.86 +/- 6.08 2.339% * 0.8140% (0.89 0.02 0.02) = 0.067% HG13 ILE 68 - HD2 PRO 104 17.90 +/- 6.48 7.132% * 0.2548% (0.07 0.08 0.02) = 0.064% HG3 ARG+ 22 - HD2 PRO 104 15.08 +/- 5.20 7.771% * 0.1613% (0.18 0.02 0.02) = 0.044% HB3 LYS+ 20 - HD2 PRO 104 18.34 +/- 2.74 1.758% * 0.1732% (0.19 0.02 0.02) = 0.011% HG2 LYS+ 78 - HD2 PRO 104 22.09 +/- 6.50 1.064% * 0.1335% (0.15 0.02 0.02) = 0.005% HG3 LYS+ 81 - HD2 PRO 104 23.95 +/- 5.62 0.702% * 0.1613% (0.18 0.02 0.02) = 0.004% QG2 THR 39 - HD2 PRO 104 18.82 +/- 2.89 1.080% * 0.0989% (0.11 0.02 0.02) = 0.004% HB3 LEU 17 - HD2 PRO 104 22.88 +/- 3.42 0.571% * 0.1713% (0.19 0.02 0.02) = 0.003% QB ALA 11 - HD2 PRO 104 25.61 +/- 3.43 0.377% * 0.1713% (0.19 0.02 0.02) = 0.002% Distance limit 4.73 A violated in 3 structures by 0.74 A, kept. Peak 3770 (2.08, 3.93, 51.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3771 (1.99, 3.59, 50.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3772 (3.77, 3.45, 50.93 ppm): 2 chemical-shift based assignments, quality = 0.238, support = 0.02, residual support = 0.02: HA LEU 43 - HD3 PRO 31 10.40 +/- 2.43 75.369% * 30.6236% (0.15 0.02 0.02) = 57.459% kept HD3 PRO 104 - HD3 PRO 31 18.28 +/- 4.12 24.631% * 69.3764% (0.35 0.02 0.02) = 42.541% kept Distance limit 3.93 A violated in 20 structures by 6.24 A, eliminated. Peak unassigned. Peak 3773 (7.08, 7.08, 50.93 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3774 (7.33, 7.33, 50.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3775 (7.21, 0.55, 10.88 ppm): 2 chemical-shift based assignments, quality = 0.753, support = 0.584, residual support = 1.27: HH2 TRP 51 - QD1 ILE 101 6.91 +/- 2.60 54.997% * 51.9137% (0.63 0.69 1.27) = 56.885% kept HN TRP 51 - QD1 ILE 101 7.71 +/- 2.96 45.003% * 48.0863% (0.91 0.44 1.27) = 43.115% kept Distance limit 5.39 A violated in 8 structures by 1.29 A, kept. Peak 3776 (7.55, 0.55, 10.88 ppm): 3 chemical-shift based assignments, quality = 0.467, support = 1.11, residual support = 1.71: HN VAL 65 - QD1 ILE 101 9.79 +/- 4.96 50.882% * 83.3163% (0.48 1.20 1.89) = 90.230% kept HN ASP- 82 - QD1 ILE 101 13.99 +/- 5.36 28.105% * 15.2921% (0.31 0.34 0.02) = 9.148% kept HD22 ASN 119 - QD1 ILE 101 15.33 +/- 5.16 21.013% * 1.3916% (0.48 0.02 0.02) = 0.622% kept Distance limit 5.50 A violated in 11 structures by 2.85 A, kept. Peak 3777 (8.74, 0.55, 10.88 ppm): 5 chemical-shift based assignments, quality = 0.914, support = 6.44, residual support = 148.6: HN ILE 101 - QD1 ILE 101 3.18 +/- 1.02 73.455% * 99.4267% (0.91 6.44 148.65) = 99.948% kept HN VAL 62 - QD1 ILE 101 9.39 +/- 3.59 20.258% * 0.1387% (0.41 0.02 0.02) = 0.038% HN GLU- 56 - QD1 ILE 101 12.08 +/- 2.66 2.603% * 0.3067% (0.91 0.02 0.02) = 0.011% HN PHE 34 - QD1 ILE 101 13.56 +/- 1.83 1.532% * 0.0860% (0.25 0.02 0.02) = 0.002% HN VAL 40 - QD1 ILE 101 12.79 +/- 2.97 2.152% * 0.0419% (0.12 0.02 0.02) = 0.001% Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 3778 (8.91, 0.55, 10.88 ppm): 2 chemical-shift based assignments, quality = 0.917, support = 4.72, residual support = 34.6: HN GLN 102 - QD1 ILE 101 3.93 +/- 0.69 98.076% * 99.8945% (0.92 4.72 34.62) = 99.998% kept HN ASP- 36 - QD1 ILE 101 16.87 +/- 2.52 1.924% * 0.1055% (0.23 0.02 0.02) = 0.002% Distance limit 4.76 A violated in 0 structures by 0.01 A, kept. Peak 3779 (9.10, 0.55, 10.88 ppm): 2 chemical-shift based assignments, quality = 0.343, support = 0.658, residual support = 1.5: HN LYS+ 66 - QD1 ILE 101 9.90 +/- 4.82 56.502% * 97.8343% (0.34 0.67 1.53) = 98.324% kept HN GLU- 54 - QD1 ILE 101 12.06 +/- 3.07 43.498% * 2.1657% (0.25 0.02 0.02) = 1.676% kept Distance limit 5.00 A violated in 13 structures by 3.34 A, kept. Peak 3780 (8.82, 4.39, 54.16 ppm): 3 chemical-shift based assignments, quality = 0.754, support = 2.82, residual support = 17.3: O HN ASN 57 - HA ASN 57 2.74 +/- 0.19 87.586% * 99.7764% (0.75 10.0 2.82 17.28) = 99.984% kept HN LYS+ 60 - HA ASN 57 7.53 +/- 1.43 11.765% * 0.1148% (0.87 1.0 0.02 0.02) = 0.015% HN LYS+ 32 - HA ASN 57 17.84 +/- 3.34 0.649% * 0.1088% (0.82 1.0 0.02 0.02) = 0.001% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 3781 (8.23, 4.39, 54.16 ppm): 12 chemical-shift based assignments, quality = 0.754, support = 2.26, residual support = 13.5: O HN GLY 58 - HA ASN 57 3.03 +/- 0.52 80.896% * 99.2663% (0.75 10.0 2.26 13.46) = 99.982% kept HN SER 49 - HA ASN 57 9.80 +/- 2.42 4.796% * 0.1104% (0.84 1.0 0.02 0.02) = 0.007% HN LEU 67 - HA ASN 57 14.35 +/- 5.88 4.780% * 0.0875% (0.66 1.0 0.02 0.02) = 0.005% HN GLU- 45 - HA ASN 57 12.18 +/- 3.57 3.036% * 0.0602% (0.46 1.0 0.02 0.02) = 0.002% HN LYS+ 81 - HA ASN 57 18.02 +/- 7.34 0.803% * 0.0875% (0.66 1.0 0.02 0.02) = 0.001% HN VAL 105 - HA ASN 57 19.32 +/- 4.44 0.739% * 0.0875% (0.66 1.0 0.02 0.02) = 0.001% HN ASP- 115 - HA ASN 57 20.64 +/- 7.81 2.925% * 0.0200% (0.15 1.0 0.02 0.02) = 0.001% HN VAL 94 - HA ASN 57 22.52 +/- 3.28 0.282% * 0.0916% (0.70 1.0 0.02 0.02) = 0.000% HN LYS+ 117 - HA ASN 57 21.16 +/- 7.27 0.822% * 0.0200% (0.15 1.0 0.02 0.02) = 0.000% HN THR 106 - HA ASN 57 21.01 +/- 4.59 0.566% * 0.0255% (0.19 1.0 0.02 0.02) = 0.000% HN GLU- 12 - HA ASN 57 26.35 +/- 4.84 0.172% * 0.0740% (0.56 1.0 0.02 0.02) = 0.000% HN ALA 11 - HA ASN 57 26.17 +/- 5.28 0.182% * 0.0694% (0.53 1.0 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 3782 (4.39, 4.39, 54.16 ppm): 1 diagonal assignment: HA ASN 57 - HA ASN 57 (0.82) kept Peak 3783 (4.13, 0.80, 12.73 ppm): 10 chemical-shift based assignments, quality = 0.928, support = 2.04, residual support = 2.04: HB3 SER 49 - QD1 ILE 100 8.46 +/- 3.87 24.824% * 68.7188% (0.94 2.42 2.57) = 79.330% kept HD2 PRO 59 - QD1 ILE 100 10.51 +/- 3.83 15.783% * 17.6431% (0.93 0.63 0.02) = 12.949% kept HA LYS+ 110 - QD1 ILE 100 13.97 +/- 4.77 13.186% * 11.4810% (0.85 0.44 0.02) = 7.040% kept HA ARG+ 53 - QD1 ILE 100 12.65 +/- 3.13 8.159% * 0.5937% (0.98 0.02 0.02) = 0.225% kept HA THR 46 - QD1 ILE 100 11.11 +/- 3.42 10.052% * 0.3368% (0.56 0.02 0.02) = 0.157% kept HA2 GLY 71 - QD1 ILE 100 18.25 +/- 4.94 6.512% * 0.4764% (0.79 0.02 0.02) = 0.144% kept HA LYS+ 63 - QD1 ILE 100 11.51 +/- 4.42 11.523% * 0.1325% (0.22 0.02 0.02) = 0.071% HA ALA 70 - QD1 ILE 100 17.91 +/- 4.99 6.617% * 0.1484% (0.25 0.02 0.02) = 0.046% HB2 SER 88 - QD1 ILE 100 19.44 +/- 2.19 1.705% * 0.3368% (0.56 0.02 0.02) = 0.027% HA VAL 87 - QD1 ILE 100 19.36 +/- 2.98 1.639% * 0.1325% (0.22 0.02 0.02) = 0.010% Distance limit 5.16 A violated in 9 structures by 1.35 A, kept. Peak 3784 (4.79, 0.80, 12.73 ppm): 3 chemical-shift based assignments, quality = 0.722, support = 0.02, residual support = 0.02: HA LEU 23 - QD1 ILE 100 8.43 +/- 2.94 62.884% * 43.7860% (0.79 0.02 0.02) = 73.591% kept HA ASN 15 - QD1 ILE 100 17.82 +/- 2.90 15.644% * 37.5615% (0.68 0.02 0.02) = 15.705% kept HB THR 39 - QD1 ILE 100 14.54 +/- 2.60 21.473% * 18.6525% (0.34 0.02 0.02) = 10.705% kept Distance limit 5.11 A violated in 15 structures by 2.79 A, eliminated. Peak unassigned. Peak 3785 (8.34, 0.80, 12.73 ppm): 8 chemical-shift based assignments, quality = 0.359, support = 4.07, residual support = 19.8: HN VAL 99 - QD1 ILE 100 5.08 +/- 0.84 33.042% * 48.9317% (0.15 5.71 28.84) = 68.608% kept HN GLU- 50 - QD1 ILE 100 8.99 +/- 3.08 16.894% * 29.4574% (0.93 0.56 0.02) = 21.118% kept HN LYS+ 108 - QD1 ILE 100 13.19 +/- 4.63 13.148% * 12.9432% (0.48 0.48 0.38) = 7.221% kept HN GLU- 109 - QD1 ILE 100 13.41 +/- 4.42 8.167% * 6.5296% (0.82 0.14 0.02) = 2.263% kept HN ALA 103 - QD1 ILE 100 8.16 +/- 1.60 14.947% * 0.8492% (0.75 0.02 0.02) = 0.539% kept HN ASN 76 - QD1 ILE 100 13.61 +/- 4.30 9.096% * 0.4568% (0.40 0.02 0.02) = 0.176% kept HN GLY 114 - QD1 ILE 100 15.89 +/- 4.46 1.775% * 0.5847% (0.52 0.02 0.02) = 0.044% HN GLY 71 - QD1 ILE 100 17.02 +/- 4.84 2.930% * 0.2474% (0.22 0.02 0.02) = 0.031% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3786 (8.74, 0.80, 12.73 ppm): 4 chemical-shift based assignments, quality = 0.821, support = 4.11, residual support = 22.1: HN ILE 101 - QD1 ILE 100 3.77 +/- 1.14 62.512% * 98.7756% (0.82 4.12 22.19) = 99.734% kept HN VAL 62 - QD1 ILE 100 9.88 +/- 4.30 24.378% * 0.4391% (0.75 0.02 0.02) = 0.173% kept HN GLU- 56 - QD1 ILE 100 12.47 +/- 3.71 11.292% * 0.4600% (0.79 0.02 0.02) = 0.084% HN PHE 34 - QD1 ILE 100 14.49 +/- 1.76 1.818% * 0.3253% (0.56 0.02 0.02) = 0.010% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 3788 (8.87, 0.80, 12.73 ppm): 2 chemical-shift based assignments, quality = 0.859, support = 0.02, residual support = 0.02: HN ILE 68 - QD1 ILE 100 13.46 +/- 4.48 59.135% * 58.4191% (0.95 0.02 0.02) = 67.030% kept HN ASP- 36 - QD1 ILE 100 17.26 +/- 3.08 40.865% * 41.5809% (0.68 0.02 0.02) = 32.970% kept Distance limit 5.39 A violated in 18 structures by 6.53 A, eliminated. Peak unassigned. Peak 3789 (9.28, 0.80, 12.73 ppm): 2 chemical-shift based assignments, quality = 0.668, support = 0.02, residual support = 0.02: HN LEU 23 - QD1 ILE 100 8.70 +/- 2.57 53.971% * 68.0871% (0.79 0.02 0.02) = 71.442% kept HN ILE 29 - QD1 ILE 100 9.13 +/- 2.34 46.029% * 31.9129% (0.37 0.02 0.02) = 28.558% kept Distance limit 5.01 A violated in 12 structures by 2.68 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. Peak 3790 (8.24, 0.40, 14.05 ppm): 12 chemical-shift based assignments, quality = 0.873, support = 5.68, residual support = 51.1: HN SER 49 - QD1 ILE 48 3.74 +/- 1.07 40.660% * 80.3198% (0.91 6.04 54.49) = 91.183% kept HN GLU- 45 - QD1 ILE 48 4.71 +/- 0.74 27.179% * 7.4473% (0.20 2.61 24.57) = 5.651% kept HN GLY 58 - QD1 ILE 48 7.40 +/- 1.99 10.206% * 10.7134% (0.98 0.75 0.02) = 3.053% kept HN LEU 67 - QD1 ILE 48 9.76 +/- 2.20 4.581% * 0.2876% (0.99 0.02 0.02) = 0.037% HN THR 106 - QD1 ILE 48 14.77 +/- 4.31 4.677% * 0.1632% (0.56 0.02 0.02) = 0.021% HN LYS+ 81 - QD1 ILE 48 14.16 +/- 4.49 2.226% * 0.2876% (0.99 0.02 0.02) = 0.018% HN ASP- 115 - QD1 ILE 48 14.06 +/- 5.69 4.020% * 0.1403% (0.48 0.02 0.02) = 0.016% HN GLU- 12 - QD1 ILE 48 19.00 +/- 4.14 0.881% * 0.2782% (0.95 0.02 0.02) = 0.007% HN VAL 105 - QD1 ILE 48 13.74 +/- 3.48 2.143% * 0.1082% (0.37 0.02 0.02) = 0.006% HN VAL 94 - QD1 ILE 48 14.86 +/- 2.46 1.071% * 0.1185% (0.41 0.02 0.02) = 0.004% HN GLN 16 - QD1 ILE 48 15.42 +/- 3.70 1.580% * 0.0642% (0.22 0.02 0.02) = 0.003% HN ALA 11 - QD1 ILE 48 19.05 +/- 4.48 0.776% * 0.0719% (0.25 0.02 0.02) = 0.002% Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 3791 (3.16, 0.73, 14.31 ppm): 8 chemical-shift based assignments, quality = 0.269, support = 0.607, residual support = 1.37: T HB3 HIS+ 98 - QD1 ILE 68 13.63 +/- 5.67 15.419% * 96.2700% (0.27 10.00 0.62 1.30) = 96.338% kept HD3 ARG+ 84 - QD1 ILE 68 11.16 +/- 3.52 14.381% * 1.7857% (0.22 1.00 0.14 0.02) = 1.667% kept HE3 LYS+ 72 - QD1 ILE 68 7.67 +/- 1.60 23.520% * 0.9106% (0.06 1.00 0.28 8.02) = 1.390% kept HB3 PHE 34 - QD1 ILE 68 14.24 +/- 4.37 9.864% * 0.3987% (0.35 1.00 0.02 0.02) = 0.255% kept HD2 ARG+ 53 - QD1 ILE 68 15.44 +/- 4.09 7.548% * 0.3822% (0.34 1.00 0.02 0.02) = 0.187% kept HA1 GLY 58 - QD1 ILE 68 13.07 +/- 4.32 11.338% * 0.1056% (0.09 1.00 0.02 0.02) = 0.078% HE3 LYS+ 108 - QD1 ILE 68 15.39 +/- 5.37 12.428% * 0.0736% (0.07 1.00 0.02 0.02) = 0.059% HE3 LYS+ 117 - QD1 ILE 68 14.78 +/- 3.06 5.502% * 0.0736% (0.07 1.00 0.02 0.02) = 0.026% Distance limit 5.32 A violated in 7 structures by 1.17 A, kept. Peak 3792 (3.18, 0.69, 14.32 ppm): 8 chemical-shift based assignments, quality = 0.794, support = 3.0, residual support = 53.7: HB3 PHE 34 - QD1 ILE 19 3.54 +/- 1.10 60.856% * 93.4786% (0.79 3.05 54.64) = 98.249% kept HD3 ARG+ 84 - QD1 ILE 19 10.76 +/- 3.88 16.524% * 5.8885% (0.98 0.16 0.02) = 1.681% kept HD3 ARG+ 84 - QD1 ILE 68 11.16 +/- 3.52 11.005% * 0.3123% (0.06 0.14 0.02) = 0.059% HA1 GLY 58 - QD1 ILE 19 12.70 +/- 1.62 2.190% * 0.1514% (0.20 0.02 0.02) = 0.006% HD2 ARG+ 53 - QD1 ILE 19 14.52 +/- 3.32 1.693% * 0.1181% (0.15 0.02 0.02) = 0.003% HB3 PHE 34 - QD1 ILE 68 14.24 +/- 4.37 2.415% * 0.0355% (0.05 0.02 0.02) = 0.001% HA1 GLY 58 - QD1 ILE 68 13.07 +/- 4.32 2.524% * 0.0088% (0.01 0.02 0.02) = 0.000% HD2 ARG+ 53 - QD1 ILE 68 15.44 +/- 4.09 2.793% * 0.0068% (0.01 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 0 structures by 0.02 A, kept. Peak 3793 (2.62, 0.69, 14.32 ppm): 12 chemical-shift based assignments, quality = 0.964, support = 2.59, residual support = 36.5: T HE2 LYS+ 20 - QD1 ILE 19 5.98 +/- 1.83 24.507% * 90.2965% (0.99 10.00 2.60 33.60) = 86.324% kept HB2 PHE 34 - QD1 ILE 19 4.33 +/- 1.19 37.167% * 9.4141% (0.83 1.00 2.49 54.64) = 13.649% kept HA1 GLY 58 - QD1 ILE 19 12.70 +/- 1.62 1.642% * 0.0903% (0.99 1.00 0.02 0.02) = 0.006% HG2 PRO 112 - QD1 ILE 68 9.65 +/- 3.57 10.450% * 0.0138% (0.01 1.00 0.38 0.02) = 0.006% HG2 MET 118 - QD1 ILE 19 16.33 +/- 4.79 2.099% * 0.0657% (0.72 1.00 0.02 0.02) = 0.005% HB2 ASP- 25 - QD1 ILE 19 14.67 +/- 2.44 1.417% * 0.0835% (0.91 1.00 0.02 0.02) = 0.005% HB2 ASP- 25 - QD1 ILE 68 15.87 +/- 5.51 7.132% * 0.0048% (0.05 1.00 0.02 0.02) = 0.001% HG2 PRO 112 - QD1 ILE 19 13.81 +/- 2.49 2.719% * 0.0126% (0.14 1.00 0.02 0.02) = 0.001% HE2 LYS+ 20 - QD1 ILE 68 14.33 +/- 3.60 3.713% * 0.0052% (0.06 1.00 0.02 0.02) = 0.001% HG2 MET 118 - QD1 ILE 68 12.67 +/- 3.40 3.794% * 0.0038% (0.04 1.00 0.02 0.02) = 0.001% HA1 GLY 58 - QD1 ILE 68 13.07 +/- 4.32 2.731% * 0.0052% (0.06 1.00 0.02 0.02) = 0.001% HB2 PHE 34 - QD1 ILE 68 14.22 +/- 4.52 2.629% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 3794 (2.26, 0.69, 14.32 ppm): 32 chemical-shift based assignments, quality = 0.918, support = 2.08, residual support = 3.0: HB3 PRO 35 - QD1 ILE 19 7.62 +/- 1.38 7.977% * 78.8697% (0.94 2.34 3.44) = 86.708% kept HB VAL 80 - QD1 ILE 19 11.91 +/- 4.27 5.277% * 12.7933% (0.97 0.37 0.02) = 9.304% kept HG3 GLU- 75 - QD1 ILE 68 7.61 +/- 1.91 7.862% * 1.3609% (0.05 0.70 0.65) = 1.475% kept HG2 PRO 112 - QD1 ILE 68 9.65 +/- 3.57 6.398% * 0.7509% (0.06 0.38 0.02) = 0.662% kept HB2 LYS+ 44 - QD1 ILE 19 8.58 +/- 2.41 7.415% * 0.2904% (0.41 0.02 0.02) = 0.297% kept HG3 GLU- 75 - QD1 ILE 19 11.94 +/- 2.75 2.539% * 0.6682% (0.94 0.02 0.02) = 0.234% kept HG2 PRO 112 - QD1 ILE 19 13.81 +/- 2.49 1.886% * 0.6893% (0.96 0.02 0.02) = 0.179% kept HB3 LYS+ 117 - QD1 ILE 19 16.03 +/- 5.09 1.626% * 0.6682% (0.94 0.02 0.02) = 0.150% kept HG3 GLU- 54 - QD1 ILE 19 16.47 +/- 4.00 1.532% * 0.6520% (0.91 0.02 0.02) = 0.138% kept HB3 PRO 112 - QD1 ILE 19 14.35 +/- 2.59 1.673% * 0.5967% (0.84 0.02 0.02) = 0.138% kept HB3 ASN 15 - QD1 ILE 19 9.79 +/- 1.54 3.280% * 0.2904% (0.41 0.02 0.10) = 0.131% kept HG3 GLU- 10 - QD1 ILE 19 12.49 +/- 3.81 3.685% * 0.1964% (0.27 0.02 0.02) = 0.100% HG2 GLU- 64 - QD1 ILE 19 14.21 +/- 3.39 1.644% * 0.3528% (0.49 0.02 0.02) = 0.080% HA1 GLY 58 - QD1 ILE 19 12.70 +/- 1.62 1.530% * 0.3269% (0.46 0.02 0.02) = 0.069% HG3 GLU- 56 - QD1 ILE 19 15.94 +/- 4.26 2.909% * 0.1573% (0.22 0.02 0.02) = 0.063% HG2 GLU- 56 - QD1 ILE 19 15.96 +/- 4.11 1.871% * 0.2180% (0.31 0.02 0.02) = 0.056% HG3 GLU- 107 - QD1 ILE 19 19.57 +/- 3.92 0.600% * 0.6127% (0.86 0.02 0.02) = 0.051% HG3 GLU- 64 - QD1 ILE 19 14.03 +/- 3.26 1.605% * 0.1649% (0.23 0.02 0.02) = 0.036% HG3 GLU- 107 - QD1 ILE 68 15.52 +/- 5.68 4.520% * 0.0355% (0.05 0.02 0.02) = 0.022% HB VAL 80 - QD1 ILE 68 10.80 +/- 2.38 3.414% * 0.0401% (0.06 0.02 0.02) = 0.019% HB3 PRO 112 - QD1 ILE 68 10.81 +/- 3.28 3.887% * 0.0346% (0.05 0.02 0.02) = 0.019% HB2 LYS+ 44 - QD1 ILE 68 12.13 +/- 3.61 5.812% * 0.0168% (0.02 0.02 0.02) = 0.013% HB3 LYS+ 117 - QD1 ILE 68 13.64 +/- 2.89 2.430% * 0.0387% (0.05 0.02 0.02) = 0.013% HB3 PRO 35 - QD1 ILE 68 16.05 +/- 4.93 1.673% * 0.0390% (0.05 0.02 0.02) = 0.009% HA1 GLY 58 - QD1 ILE 68 13.07 +/- 4.32 3.370% * 0.0189% (0.03 0.02 0.02) = 0.009% HG2 GLU- 64 - QD1 ILE 68 10.87 +/- 1.71 2.369% * 0.0204% (0.03 0.02 0.02) = 0.007% HG2 GLU- 56 - QD1 ILE 68 16.39 +/- 5.43 2.592% * 0.0126% (0.02 0.02 0.02) = 0.005% HG3 GLU- 56 - QD1 ILE 68 16.30 +/- 5.46 3.563% * 0.0091% (0.01 0.02 0.02) = 0.004% HG3 GLU- 54 - QD1 ILE 68 17.83 +/- 4.77 0.835% * 0.0378% (0.05 0.02 0.02) = 0.004% HG3 GLU- 64 - QD1 ILE 68 11.16 +/- 1.52 2.041% * 0.0095% (0.01 0.02 0.02) = 0.003% HB3 ASN 15 - QD1 ILE 68 16.93 +/- 5.32 1.097% * 0.0168% (0.02 0.02 0.02) = 0.003% HG3 GLU- 10 - QD1 ILE 68 18.52 +/- 5.98 1.087% * 0.0114% (0.02 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.30 A, kept. Peak 3795 (2.77, 0.73, 14.31 ppm): 3 chemical-shift based assignments, quality = 0.224, support = 0.02, residual support = 0.02: T HE3 LYS+ 20 - QD1 ILE 68 14.12 +/- 3.52 26.502% * 51.7502% (0.07 10.00 0.02 0.02) = 44.108% kept HB2 ASN 119 - QD1 ILE 68 10.56 +/- 2.78 43.355% * 21.4573% (0.31 1.00 0.02 0.02) = 29.919% kept HA1 GLY 58 - QD1 ILE 68 13.07 +/- 4.32 30.143% * 26.7925% (0.38 1.00 0.02 0.02) = 25.973% kept Distance limit 4.67 A violated in 18 structures by 4.50 A, eliminated. Peak unassigned. Peak 3796 (1.38, 0.73, 14.31 ppm): 13 chemical-shift based assignments, quality = 0.422, support = 4.16, residual support = 114.8: O HG13 ILE 68 - QD1 ILE 68 2.14 +/- 0.01 73.172% * 96.4496% (0.42 10.0 4.17 115.00) = 99.733% kept HG LEU 67 - QD1 ILE 68 6.07 +/- 1.39 5.791% * 3.0181% (0.12 1.0 2.21 36.82) = 0.247% kept QG2 THR 39 - QD1 ILE 68 10.05 +/- 3.59 9.942% * 0.0975% (0.43 1.0 0.02 0.02) = 0.014% HB3 LYS+ 20 - QD1 ILE 68 13.67 +/- 4.75 2.219% * 0.0557% (0.24 1.0 0.02 0.02) = 0.002% HD3 LYS+ 20 - QD1 ILE 68 14.50 +/- 4.36 1.473% * 0.0637% (0.28 1.0 0.02 0.02) = 0.001% HB3 LEU 17 - QD1 ILE 68 13.69 +/- 5.79 2.359% * 0.0369% (0.16 1.0 0.02 0.02) = 0.001% HG2 LYS+ 78 - QD1 ILE 68 11.67 +/- 2.10 0.629% * 0.0882% (0.39 1.0 0.02 0.02) = 0.001% QB ALA 93 - QD1 ILE 68 13.05 +/- 4.54 0.953% * 0.0304% (0.13 1.0 0.02 0.02) = 0.000% QB ALA 11 - QD1 ILE 68 16.04 +/- 4.15 0.360% * 0.0597% (0.26 1.0 0.02 0.02) = 0.000% QB ALA 37 - QD1 ILE 68 12.77 +/- 4.24 1.319% * 0.0152% (0.07 1.0 0.02 0.02) = 0.000% HG3 ARG+ 22 - QD1 ILE 68 15.10 +/- 4.06 0.685% * 0.0274% (0.12 1.0 0.02 0.02) = 0.000% HG3 LYS+ 81 - QD1 ILE 68 13.31 +/- 2.87 0.614% * 0.0274% (0.12 1.0 0.02 0.02) = 0.000% HG13 ILE 100 - QD1 ILE 68 14.60 +/- 3.91 0.484% * 0.0304% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 3797 (1.63, 0.73, 14.31 ppm): 9 chemical-shift based assignments, quality = 0.408, support = 5.03, residual support = 115.0: O HB ILE 68 - QD1 ILE 68 2.64 +/- 0.39 77.429% * 99.4165% (0.41 10.0 5.03 115.00) = 99.977% kept HG12 ILE 101 - QD1 ILE 68 13.05 +/- 4.47 5.467% * 0.1014% (0.42 1.0 0.02 0.02) = 0.007% HB VAL 122 - QD1 ILE 68 8.34 +/- 2.00 4.352% * 0.0994% (0.41 1.0 0.02 0.02) = 0.006% HG LEU 23 - QD1 ILE 68 13.95 +/- 3.92 2.957% * 0.1042% (0.43 1.0 0.02 0.02) = 0.004% HG LEU 43 - QD1 ILE 68 12.08 +/- 3.18 2.268% * 0.0994% (0.41 1.0 0.02 0.02) = 0.003% HG3 LYS+ 78 - QD1 ILE 68 11.13 +/- 2.06 1.490% * 0.0763% (0.31 1.0 0.02 0.02) = 0.001% HD3 LYS+ 32 - QD1 ILE 68 14.32 +/- 4.94 3.479% * 0.0162% (0.07 1.0 0.02 0.02) = 0.001% HB3 ARG+ 22 - QD1 ILE 68 14.78 +/- 3.79 1.179% * 0.0471% (0.19 1.0 0.02 0.02) = 0.001% HG2 LYS+ 110 - QD1 ILE 68 14.14 +/- 4.93 1.378% * 0.0394% (0.16 1.0 0.02 0.02) = 0.001% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 3798 (2.20, 0.83, 15.60 ppm): 40 chemical-shift based assignments, quality = 0.518, support = 1.14, residual support = 0.662: HB2 GLU- 50 - QD1 ILE 29 6.06 +/- 2.21 11.230% * 26.3381% (0.37 1.61 0.98) = 43.247% kept HG2 GLN 16 - QG1 VAL 13 5.84 +/- 1.89 8.787% * 19.4496% (0.51 0.85 0.49) = 24.987% kept HG3 GLN 16 - QG1 VAL 13 5.99 +/- 1.67 5.353% * 30.0934% (0.85 0.80 0.49) = 23.554% kept HB3 PRO 52 - QD1 ILE 29 8.70 +/- 1.48 3.250% * 7.3622% (0.13 1.24 0.02) = 3.498% kept HB VAL 99 - QD1 ILE 29 7.10 +/- 2.51 8.254% * 0.5301% (0.60 0.02 0.02) = 0.640% kept HG2 PRO 112 - QD1 ILE 29 11.59 +/- 3.90 4.718% * 0.8682% (0.98 0.02 0.02) = 0.599% kept HG2 PRO 112 - QG1 VAL 13 17.64 +/- 6.29 4.395% * 0.8596% (0.97 0.02 0.02) = 0.552% kept HG3 GLU- 64 - QD1 ILE 29 10.28 +/- 2.83 5.433% * 0.6742% (0.76 0.02 0.02) = 0.536% kept HA1 GLY 58 - QD1 ILE 29 5.85 +/- 2.56 11.870% * 0.2992% (0.34 0.02 0.02) = 0.519% kept HG3 GLU- 18 - QG1 VAL 13 9.07 +/- 3.03 7.667% * 0.2671% (0.30 0.02 0.02) = 0.299% kept HB2 ASP- 82 - QD1 ILE 29 13.91 +/- 4.82 4.734% * 0.3280% (0.37 0.02 0.02) = 0.227% kept HB3 PRO 35 - QG1 VAL 13 11.21 +/- 3.66 2.432% * 0.6246% (0.70 0.02 0.02) = 0.222% kept HG2 GLU- 64 - QD1 ILE 29 10.65 +/- 3.06 1.723% * 0.8656% (0.98 0.02 0.02) = 0.218% kept HG3 MET 97 - QD1 ILE 29 10.13 +/- 1.73 1.437% * 0.4254% (0.48 0.02 0.02) = 0.089% HG2 GLN 102 - QD1 ILE 29 10.43 +/- 2.08 2.043% * 0.2981% (0.34 0.02 0.02) = 0.089% HB3 GLU- 75 - QD1 ILE 29 11.11 +/- 3.99 3.446% * 0.1757% (0.20 0.02 0.02) = 0.089% HB3 PRO 104 - QD1 ILE 29 13.22 +/- 3.22 1.162% * 0.4948% (0.56 0.02 0.02) = 0.084% HG3 GLN 16 - QD1 ILE 29 14.12 +/- 2.81 0.657% * 0.7582% (0.85 0.02 0.02) = 0.073% HB2 ASP- 82 - QG1 VAL 13 14.77 +/- 4.59 1.477% * 0.3248% (0.37 0.02 0.02) = 0.070% HG3 GLN 102 - QD1 ILE 29 10.83 +/- 1.84 1.708% * 0.1946% (0.22 0.02 0.02) = 0.049% HG2 GLN 16 - QD1 ILE 29 14.38 +/- 3.08 0.681% * 0.4599% (0.52 0.02 0.02) = 0.046% HG3 GLU- 109 - QD1 ILE 29 14.65 +/- 4.93 1.602% * 0.1349% (0.15 0.02 0.02) = 0.032% HB3 PRO 35 - QD1 ILE 29 15.20 +/- 1.83 0.339% * 0.6309% (0.71 0.02 0.02) = 0.031% HG3 GLU- 18 - QD1 ILE 29 12.05 +/- 1.47 0.726% * 0.2698% (0.30 0.02 0.02) = 0.029% HB3 GLU- 75 - QG1 VAL 13 14.89 +/- 4.95 1.061% * 0.1739% (0.20 0.02 0.02) = 0.027% HG3 GLU- 109 - QG1 VAL 13 21.55 +/- 6.63 1.359% * 0.1335% (0.15 0.02 0.02) = 0.027% HG3 MET 97 - QG1 VAL 13 14.22 +/- 3.65 0.417% * 0.4212% (0.47 0.02 0.02) = 0.026% HG2 MET 126 - QG1 VAL 13 23.84 +/- 7.85 0.159% * 0.8577% (0.97 0.02 0.02) = 0.020% HB VAL 99 - QG1 VAL 13 17.41 +/- 3.19 0.244% * 0.5249% (0.59 0.02 0.02) = 0.019% HG2 GLU- 64 - QG1 VAL 13 20.60 +/- 4.89 0.135% * 0.8570% (0.97 0.02 0.02) = 0.017% HG3 MET 126 - QG1 VAL 13 23.43 +/- 8.08 0.191% * 0.5249% (0.59 0.02 0.02) = 0.015% HG2 MET 126 - QD1 ILE 29 21.94 +/- 4.26 0.107% * 0.8663% (0.98 0.02 0.02) = 0.014% HG3 GLU- 64 - QG1 VAL 13 20.61 +/- 4.84 0.128% * 0.6675% (0.75 0.02 0.02) = 0.012% HB2 GLU- 50 - QG1 VAL 13 19.68 +/- 4.58 0.225% * 0.3248% (0.37 0.02 0.02) = 0.011% HG3 MET 126 - QD1 ILE 29 21.59 +/- 4.07 0.111% * 0.5301% (0.60 0.02 0.02) = 0.009% HB3 PRO 104 - QG1 VAL 13 25.08 +/- 3.52 0.114% * 0.4899% (0.55 0.02 0.02) = 0.008% HA1 GLY 58 - QG1 VAL 13 19.96 +/- 4.30 0.160% * 0.2962% (0.33 0.02 0.02) = 0.007% HB3 PRO 52 - QG1 VAL 13 21.83 +/- 5.69 0.296% * 0.1171% (0.13 0.02 0.02) = 0.005% HG2 GLN 102 - QG1 VAL 13 23.82 +/- 3.27 0.087% * 0.2952% (0.33 0.02 0.02) = 0.004% HG3 GLN 102 - QG1 VAL 13 24.16 +/- 3.34 0.083% * 0.1927% (0.22 0.02 0.02) = 0.002% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 3799 (2.39, 0.83, 15.60 ppm): 12 chemical-shift based assignments, quality = 0.814, support = 3.03, residual support = 18.8: HB3 ASP- 28 - QD1 ILE 29 6.00 +/- 0.71 12.985% * 73.1395% (0.97 3.54 28.14) = 65.509% kept HB3 GLU- 50 - QD1 ILE 29 6.08 +/- 2.25 20.232% * 23.6710% (0.52 2.14 0.98) = 33.035% kept HA1 GLY 58 - QD1 ILE 29 5.85 +/- 2.56 23.391% * 0.3020% (0.71 0.02 0.02) = 0.487% kept HB2 LYS+ 78 - QD1 ILE 29 13.82 +/- 4.62 8.733% * 0.3517% (0.82 0.02 0.02) = 0.212% kept HB3 PRO 35 - QG1 VAL 13 11.21 +/- 3.66 8.297% * 0.3403% (0.80 0.02 0.02) = 0.195% kept HG2 PRO 112 - QG1 VAL 13 17.64 +/- 6.29 9.211% * 0.2869% (0.67 0.02 0.02) = 0.182% kept HG2 PRO 112 - QD1 ILE 29 11.59 +/- 3.90 6.647% * 0.2898% (0.68 0.02 0.02) = 0.133% kept HB2 LYS+ 78 - QG1 VAL 13 15.87 +/- 5.22 4.825% * 0.3482% (0.81 0.02 0.02) = 0.116% kept HB3 ASP- 28 - QG1 VAL 13 15.27 +/- 2.91 2.544% * 0.4086% (0.96 0.02 0.02) = 0.072% HB3 GLU- 50 - QG1 VAL 13 19.68 +/- 4.70 1.478% * 0.2193% (0.51 0.02 0.02) = 0.022% HB3 PRO 35 - QD1 ILE 29 15.20 +/- 1.83 0.869% * 0.3437% (0.80 0.02 0.02) = 0.021% HA1 GLY 58 - QG1 VAL 13 19.96 +/- 4.30 0.788% * 0.2990% (0.70 0.02 0.02) = 0.016% Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 3800 (2.76, 0.83, 15.60 ppm): 6 chemical-shift based assignments, quality = 0.368, support = 0.995, residual support = 2.8: HE3 LYS+ 20 - QD1 ILE 29 5.77 +/- 1.43 34.913% * 85.3631% (0.34 1.07 3.01) = 92.959% kept HA1 GLY 58 - QD1 ILE 29 5.85 +/- 2.56 38.882% * 4.2817% (0.90 0.02 0.02) = 5.193% kept HB2 ASN 119 - QG1 VAL 13 14.22 +/- 8.46 17.962% * 2.2562% (0.47 0.02 0.02) = 1.264% kept HB2 ASN 119 - QD1 ILE 29 14.26 +/- 4.54 3.586% * 2.2788% (0.48 0.02 0.02) = 0.255% kept HE3 LYS+ 20 - QG1 VAL 13 14.31 +/- 2.84 3.450% * 1.5811% (0.33 0.02 0.02) = 0.170% kept HA1 GLY 58 - QG1 VAL 13 19.96 +/- 4.30 1.206% * 4.2391% (0.89 0.02 0.02) = 0.159% kept Distance limit 5.23 A violated in 0 structures by 0.07 A, kept. Peak 3801 (7.21, 0.83, 15.64 ppm): 4 chemical-shift based assignments, quality = 0.896, support = 2.5, residual support = 12.6: HN TRP 51 - QD1 ILE 29 4.40 +/- 1.41 50.297% * 54.8925% (0.94 2.61 12.59) = 56.654% kept HH2 TRP 51 - QD1 ILE 29 4.28 +/- 0.72 47.601% * 44.3607% (0.84 2.35 12.59) = 43.330% kept HN TRP 51 - QG1 VAL 13 19.35 +/- 4.29 1.068% * 0.3933% (0.88 0.02 0.02) = 0.009% HH2 TRP 51 - QG1 VAL 13 19.03 +/- 3.24 1.034% * 0.3535% (0.79 0.02 0.02) = 0.008% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 3802 (6.88, 0.83, 15.64 ppm): 8 chemical-shift based assignments, quality = 0.862, support = 1.74, residual support = 46.2: QD PHE 21 - QD1 ILE 29 3.25 +/- 0.98 57.514% * 69.2677% (0.90 1.81 48.72) = 92.409% kept HD22 ASN 15 - QG1 VAL 13 7.34 +/- 1.40 13.248% * 17.2268% (0.48 0.85 4.43) = 5.294% kept HZ PHE 21 - QD1 ILE 29 6.47 +/- 0.92 7.962% * 10.5194% (0.30 0.82 48.72) = 1.943% kept HD21 ASN 119 - QG1 VAL 13 14.87 +/- 8.32 16.328% * 0.7723% (0.91 0.02 0.02) = 0.293% kept QD PHE 21 - QG1 VAL 13 13.13 +/- 2.61 1.719% * 0.7145% (0.84 0.02 0.02) = 0.028% HD21 ASN 119 - QD1 ILE 29 15.22 +/- 4.54 0.918% * 0.8252% (0.97 0.02 0.02) = 0.018% HZ PHE 21 - QG1 VAL 13 14.23 +/- 3.11 1.655% * 0.2389% (0.28 0.02 0.02) = 0.009% HD22 ASN 15 - QD1 ILE 29 15.71 +/- 2.25 0.656% * 0.4351% (0.51 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3803 (6.74, 0.83, 15.64 ppm): 4 chemical-shift based assignments, quality = 0.841, support = 2.11, residual support = 12.6: HZ3 TRP 51 - QD1 ILE 29 3.37 +/- 0.90 77.376% * 97.1114% (0.84 2.12 12.59) = 99.695% kept QE TYR 83 - QD1 ILE 29 10.16 +/- 3.99 14.470% * 1.0485% (0.96 0.02 0.02) = 0.201% kept QE TYR 83 - QG1 VAL 13 13.06 +/- 3.97 6.795% * 0.9813% (0.90 0.02 0.02) = 0.088% HZ3 TRP 51 - QG1 VAL 13 18.25 +/- 3.73 1.359% * 0.8588% (0.79 0.02 0.02) = 0.015% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3804 (9.31, 0.83, 15.64 ppm): 4 chemical-shift based assignments, quality = 0.641, support = 4.54, residual support = 67.1: HN ILE 29 - QD1 ILE 29 3.68 +/- 0.89 69.079% * 85.1114% (0.67 4.71 70.25) = 93.599% kept HN LEU 23 - QD1 ILE 29 5.20 +/- 0.88 27.836% * 14.4138% (0.27 1.97 21.63) = 6.387% kept HN ILE 29 - QG1 VAL 13 15.41 +/- 2.87 2.040% * 0.3380% (0.62 0.02 0.02) = 0.011% HN LEU 23 - QG1 VAL 13 18.18 +/- 2.84 1.045% * 0.1368% (0.25 0.02 0.02) = 0.002% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 3805 (3.87, 0.72, 16.73 ppm): 10 chemical-shift based assignments, quality = 0.808, support = 3.04, residual support = 24.2: HA GLU- 45 - QG2 ILE 48 4.31 +/- 1.07 49.754% * 92.1748% (0.81 3.08 24.57) = 98.564% kept HD2 PRO 116 - QG2 ILE 48 14.30 +/- 6.12 14.611% * 2.3216% (0.65 0.10 0.02) = 0.729% kept HA2 GLY 114 - QG2 ILE 48 14.49 +/- 6.45 8.427% * 2.4217% (0.68 0.10 0.02) = 0.439% kept HB3 SER 27 - QG2 ILE 48 11.90 +/- 3.40 11.374% * 0.5912% (0.80 0.02 0.02) = 0.145% kept HD3 PRO 35 - QG2 ILE 48 13.24 +/- 2.76 3.518% * 0.5232% (0.71 0.02 0.02) = 0.040% HB3 SER 77 - QG2 ILE 48 14.41 +/- 3.42 2.522% * 0.5038% (0.68 0.02 0.02) = 0.027% HD2 PRO 86 - QG2 ILE 48 15.75 +/- 3.80 2.158% * 0.4380% (0.59 0.02 0.02) = 0.020% HB2 SER 85 - QG2 ILE 48 14.91 +/- 2.63 1.771% * 0.4830% (0.65 0.02 0.02) = 0.018% HB3 SER 88 - QG2 ILE 48 18.48 +/- 3.31 1.036% * 0.4610% (0.62 0.02 0.02) = 0.010% HA LYS+ 117 - QG2 ILE 48 15.81 +/- 5.52 4.829% * 0.0816% (0.11 0.02 0.02) = 0.008% Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 3806 (4.06, 0.72, 16.73 ppm): 5 chemical-shift based assignments, quality = 0.494, support = 4.16, residual support = 54.5: T HB3 SER 49 - QG2 ILE 48 4.86 +/- 1.22 40.485% * 68.4633% (0.34 10.00 4.28 54.49) = 63.791% kept HB2 SER 49 - QG2 ILE 48 4.47 +/- 1.27 50.548% * 31.0995% (0.77 1.00 3.95 54.49) = 36.180% kept HB THR 38 - QG2 ILE 48 12.82 +/- 2.08 4.097% * 0.1662% (0.82 1.00 0.02 0.02) = 0.016% HB3 SER 85 - QG2 ILE 48 14.13 +/- 2.52 3.411% * 0.1077% (0.53 1.00 0.02 0.02) = 0.008% HA VAL 125 - QG2 ILE 48 19.37 +/- 4.00 1.459% * 0.1632% (0.80 1.00 0.02 0.02) = 0.005% Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 3807 (7.05, 0.02, 16.81 ppm): 2 chemical-shift based assignments, quality = 0.911, support = 1.45, residual support = 5.66: T QE PHE 21 - QG2 ILE 19 3.41 +/- 0.84 91.751% * 99.8837% (0.91 10.00 1.45 5.66) = 99.990% kept QD TYR 83 - QG2 ILE 19 9.26 +/- 2.52 8.249% * 0.1163% (0.77 1.00 0.02 0.02) = 0.010% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 3808 (6.88, 0.02, 16.81 ppm): 4 chemical-shift based assignments, quality = 0.885, support = 2.36, residual support = 5.66: QD PHE 21 - QG2 ILE 19 4.01 +/- 0.65 53.031% * 86.8800% (0.96 2.42 5.66) = 90.419% kept HZ PHE 21 - QG2 ILE 19 4.65 +/- 1.13 40.716% * 11.9011% (0.17 1.89 5.66) = 9.510% kept HD22 ASN 15 - QG2 ILE 19 10.75 +/- 1.66 4.101% * 0.5233% (0.70 0.02 0.10) = 0.042% HD21 ASN 119 - QG2 ILE 19 14.33 +/- 3.73 2.152% * 0.6955% (0.93 0.02 0.02) = 0.029% Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 3809 (3.99, 0.02, 16.86 ppm): 4 chemical-shift based assignments, quality = 0.702, support = 2.79, residual support = 12.4: HB THR 95 - QG2 ILE 19 5.16 +/- 1.89 43.466% * 83.9472% (0.73 3.08 14.07) = 87.598% kept HA THR 38 - QG2 ILE 19 6.73 +/- 2.49 33.150% * 15.1794% (0.53 0.77 0.34) = 12.080% kept HA1 GLY 92 - QG2 ILE 19 8.97 +/- 2.51 17.218% * 0.7248% (0.96 0.02 0.02) = 0.300% kept HA VAL 13 - QG2 ILE 19 11.97 +/- 2.13 6.166% * 0.1486% (0.20 0.02 0.02) = 0.022% Distance limit 5.45 A violated in 0 structures by 0.03 A, kept. Peak 3810 (4.81, 1.48, 17.39 ppm): 3 chemical-shift based assignments, quality = 0.838, support = 0.02, residual support = 0.02: HB THR 39 - QB ALA 70 15.91 +/- 3.37 39.060% * 42.7221% (0.85 0.02 0.02) = 47.836% kept HA LEU 23 - QB ALA 70 19.01 +/- 5.47 32.441% * 47.5311% (0.94 0.02 0.02) = 44.201% kept HA ASN 15 - QB ALA 70 18.85 +/- 4.68 28.499% * 9.7468% (0.19 0.02 0.02) = 7.963% kept Distance limit 5.50 A violated in 20 structures by 7.08 A, eliminated. Peak unassigned. Peak 3811 (4.99, 1.48, 17.39 ppm): 5 chemical-shift based assignments, quality = 0.963, support = 2.34, residual support = 2.29: HA SER 69 - QB ALA 70 3.97 +/- 0.10 73.008% * 91.7641% (0.97 2.38 2.34) = 97.837% kept HA ILE 68 - QB ALA 70 6.35 +/- 0.67 20.850% * 6.9738% (0.75 0.23 0.02) = 2.123% kept HA MET 97 - QB ALA 70 17.83 +/- 5.31 2.931% * 0.4400% (0.55 0.02 0.02) = 0.019% HA PRO 31 - QB ALA 70 18.49 +/- 4.79 1.892% * 0.6491% (0.82 0.02 0.02) = 0.018% HA ALA 33 - QB ALA 70 18.86 +/- 4.37 1.318% * 0.1730% (0.22 0.02 0.02) = 0.003% Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 3812 (7.97, 1.48, 17.39 ppm): 3 chemical-shift based assignments, quality = 0.437, support = 2.12, residual support = 2.41: HN LYS+ 72 - QB ALA 70 3.92 +/- 0.36 81.158% * 97.9416% (0.44 2.12 2.41) = 99.864% kept HN MET 126 - QB ALA 70 12.26 +/- 5.34 16.317% * 0.4079% (0.19 0.02 0.02) = 0.084% HN LEU 43 - QB ALA 70 16.41 +/- 3.32 2.525% * 1.6505% (0.78 0.02 0.02) = 0.052% Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 3813 (8.37, 1.48, 17.39 ppm): 4 chemical-shift based assignments, quality = 0.902, support = 3.76, residual support = 15.7: HN GLY 71 - QB ALA 70 3.11 +/- 0.68 93.332% * 99.2393% (0.90 3.76 15.70) = 99.983% kept HN GLU- 109 - QB ALA 70 16.89 +/- 5.26 4.008% * 0.1764% (0.30 0.02 0.02) = 0.008% HN LYS+ 108 - QB ALA 70 17.39 +/- 5.05 1.727% * 0.3698% (0.63 0.02 0.02) = 0.007% HN ALA 103 - QB ALA 70 19.10 +/- 5.84 0.932% * 0.2145% (0.37 0.02 0.02) = 0.002% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 3814 (9.51, 1.48, 17.39 ppm): 2 chemical-shift based assignments, quality = 0.367, support = 2.95, residual support = 14.5: O HN ALA 70 - QB ALA 70 2.66 +/- 0.39 98.764% * 99.7968% (0.37 10.0 2.95 14.51) = 99.997% kept HE1 TRP 51 - QB ALA 70 19.03 +/- 5.51 1.236% * 0.2032% (0.75 1.0 0.02 0.02) = 0.003% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 3815 (7.28, 0.94, 17.30 ppm): 1 chemical-shift based assignment, quality = 0.675, support = 0.795, residual support = 1.27: HN ILE 48 - QG2 ILE 29 6.04 +/- 1.92 100.000% *100.0000% (0.67 0.80 1.27) = 100.000% kept Distance limit 5.50 A violated in 6 structures by 1.08 A, kept. Peak 3816 (4.73, 0.94, 17.30 ppm): 5 chemical-shift based assignments, quality = 0.648, support = 2.51, residual support = 10.3: HA2 GLY 30 - QG2 ILE 29 4.01 +/- 0.86 39.296% * 62.8617% (0.55 3.15 13.85) = 67.461% kept HA LYS+ 20 - QG2 ILE 29 4.50 +/- 1.32 32.558% * 36.3986% (0.85 1.19 3.01) = 32.364% kept HA THR 61 - QG2 ILE 29 9.59 +/- 2.97 10.876% * 0.2402% (0.33 0.02 0.02) = 0.071% HA THR 39 - QG2 ILE 29 9.66 +/- 1.56 5.836% * 0.3427% (0.48 0.02 0.02) = 0.055% HA VAL 99 - QG2 ILE 29 8.10 +/- 1.96 11.435% * 0.1568% (0.22 0.02 0.02) = 0.049% Distance limit 5.30 A violated in 0 structures by 0.01 A, kept. Peak 3817 (4.79, 2.06, 16.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3818 (9.24, 0.86, 17.86 ppm): 1 chemical-shift based assignment, quality = 0.398, support = 4.5, residual support = 88.1: HN ILE 100 - QG2 ILE 100 3.15 +/- 0.71 100.000% *100.0000% (0.40 4.50 88.06) = 100.000% kept Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 3819 (8.17, 1.56, 18.43 ppm): 4 chemical-shift based assignments, quality = 0.957, support = 2.9, residual support = 13.9: HN SER 41 - QB ALA 42 3.97 +/- 0.23 68.829% * 99.2134% (0.96 2.91 13.90) = 99.889% kept HN ASN 119 - QB ALA 42 13.51 +/- 5.65 19.596% * 0.2375% (0.33 0.02 0.02) = 0.068% HN SER 77 - QB ALA 42 12.19 +/- 3.65 4.709% * 0.3942% (0.55 0.02 0.02) = 0.027% HN ALA 33 - QB ALA 42 10.04 +/- 2.30 6.866% * 0.1550% (0.22 0.02 0.02) = 0.016% Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 3820 (4.02, 1.43, 18.95 ppm): 5 chemical-shift based assignments, quality = 0.744, support = 0.0386, residual support = 0.02: T HA THR 38 - QB ALA 91 10.97 +/- 3.18 17.952% * 67.0368% (0.79 10.00 0.02 0.02) = 57.758% kept HB THR 95 - QB ALA 91 8.14 +/- 1.89 27.395% * 21.6612% (0.60 1.00 0.09 0.02) = 28.481% kept HA VAL 13 - QB ALA 91 10.25 +/- 5.20 29.335% * 8.3719% (0.98 1.00 0.02 0.02) = 11.787% kept HB3 SER 85 - QB ALA 91 9.34 +/- 2.78 23.172% * 1.6568% (0.19 1.00 0.02 0.02) = 1.843% kept HB3 SER 49 - QB ALA 91 19.11 +/- 3.12 2.146% * 1.2733% (0.15 1.00 0.02 0.02) = 0.131% kept Distance limit 5.06 A violated in 7 structures by 0.98 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. Peak 3821 (7.36, 1.14, 19.89 ppm): 1 chemical-shift based assignment, quality = 0.311, support = 0.02, residual support = 0.02: HE22 GLN 102 - QB ALA 33 18.77 +/- 1.75 100.000% *100.0000% (0.31 0.02 0.02) = 100.000% kept Distance limit 5.18 A violated in 20 structures by 13.59 A, eliminated. Peak unassigned. Peak 3822 (4.12, 0.91, 20.89 ppm): 20 chemical-shift based assignments, quality = 0.218, support = 1.97, residual support = 27.9: O T HA LYS+ 110 - HG3 LYS+ 110 2.84 +/- 0.43 51.550% * 89.9365% (0.22 10.0 10.00 1.93 28.20) = 96.855% kept HB2 SER 88 - QG2 VAL 87 4.39 +/- 1.08 26.590% * 5.5575% (0.09 1.0 1.00 3.19 18.14) = 3.087% kept HA LYS+ 63 - HG3 LYS+ 110 17.17 +/- 6.98 11.791% * 0.0773% (0.19 1.0 1.00 0.02 0.02) = 0.019% T HB3 SER 49 - HG3 LYS+ 110 18.40 +/- 5.45 0.404% * 1.4485% (0.36 1.0 10.00 0.02 0.02) = 0.012% T HA LYS+ 110 - QG2 VAL 87 19.84 +/- 5.21 0.455% * 0.7094% (0.18 1.0 10.00 0.02 0.02) = 0.007% T HB3 SER 49 - QG2 VAL 87 19.38 +/- 3.06 0.204% * 1.1425% (0.28 1.0 10.00 0.02 0.02) = 0.005% HA ALA 70 - HG3 LYS+ 110 19.65 +/- 6.65 2.591% * 0.0836% (0.21 1.0 1.00 0.02 0.02) = 0.005% HA LYS+ 63 - QG2 VAL 87 18.01 +/- 5.05 1.839% * 0.0610% (0.15 1.0 1.00 0.02 0.02) = 0.002% HA THR 46 - HG3 LYS+ 110 19.05 +/- 6.49 0.531% * 0.1378% (0.34 1.0 1.00 0.02 0.02) = 0.002% HA THR 46 - QG2 VAL 87 16.38 +/- 4.79 0.558% * 0.1087% (0.27 1.0 1.00 0.02 0.02) = 0.001% HA ARG+ 53 - QG2 VAL 87 19.74 +/- 6.16 0.525% * 0.1047% (0.26 1.0 1.00 0.02 0.02) = 0.001% HA2 GLY 71 - HG3 LYS+ 110 19.87 +/- 6.86 0.526% * 0.0773% (0.19 1.0 1.00 0.02 0.02) = 0.001% HA ARG+ 53 - HG3 LYS+ 110 22.59 +/- 6.91 0.298% * 0.1327% (0.33 1.0 1.00 0.02 0.02) = 0.001% HA2 GLY 71 - QG2 VAL 87 18.20 +/- 4.46 0.559% * 0.0610% (0.15 1.0 1.00 0.02 0.02) = 0.001% HA ALA 70 - QG2 VAL 87 18.08 +/- 3.80 0.340% * 0.0659% (0.16 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 59 - HG3 LYS+ 110 20.17 +/- 4.77 0.187% * 0.1091% (0.27 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 59 - QG2 VAL 87 18.75 +/- 3.27 0.228% * 0.0861% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 88 - HG3 LYS+ 110 23.91 +/- 7.25 0.402% * 0.0442% (0.11 1.0 1.00 0.02 0.02) = 0.000% HA THR 24 - HG3 LYS+ 110 21.83 +/- 6.44 0.262% * 0.0314% (0.08 1.0 1.00 0.02 0.02) = 0.000% HA THR 24 - QG2 VAL 87 21.17 +/- 2.91 0.160% * 0.0248% (0.06 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 3823 (7.39, 0.70, 21.22 ppm): 2 chemical-shift based assignments, quality = 0.236, support = 0.02, residual support = 0.02: HN GLU- 64 - QG2 THR 96 15.41 +/- 3.70 49.590% * 62.5588% (0.28 0.02 0.02) = 62.174% kept HE22 GLN 102 - QG2 THR 96 14.74 +/- 2.20 50.410% * 37.4412% (0.17 0.02 0.02) = 37.826% kept Distance limit 4.98 A violated in 20 structures by 7.87 A, eliminated. Peak unassigned. Peak 3824 (4.21, 0.70, 21.22 ppm): 8 chemical-shift based assignments, quality = 0.166, support = 0.02, residual support = 0.02: T HA GLU- 18 - QG2 THR 96 7.86 +/- 2.21 33.444% * 12.7480% (0.10 10.00 0.02 0.02) = 32.874% kept T HB3 SER 49 - QG2 THR 96 13.74 +/- 2.74 8.889% * 35.7919% (0.28 10.00 0.02 0.02) = 24.531% kept T HA GLU- 109 - QG2 THR 96 16.60 +/- 5.61 11.347% * 19.1876% (0.15 10.00 0.02 0.02) = 16.788% kept T HA VAL 73 - QG2 THR 96 15.03 +/- 5.01 13.534% * 11.3821% (0.09 10.00 0.02 0.02) = 11.878% kept T HA SER 49 - QG2 THR 96 13.42 +/- 2.59 9.181% * 11.3821% (0.09 10.00 0.02 0.02) = 8.058% kept HA ASP- 82 - QG2 THR 96 14.66 +/- 4.69 9.881% * 5.1011% (0.40 1.00 0.02 0.02) = 3.887% kept HA GLU- 12 - QG2 THR 96 14.71 +/- 2.95 5.139% * 3.5118% (0.28 1.00 0.02 0.02) = 1.392% kept HA ALA 42 - QG2 THR 96 13.57 +/- 2.67 8.584% * 0.8953% (0.07 1.00 0.02 0.02) = 0.593% kept Distance limit 4.08 A violated in 15 structures by 2.65 A, eliminated. Peak unassigned. Peak 3825 (4.38, 1.08, 21.52 ppm): 30 chemical-shift based assignments, quality = 0.554, support = 3.38, residual support = 31.2: O HA THR 95 - QG2 THR 95 2.70 +/- 0.30 26.823% * 82.6640% (0.68 10.0 1.00 3.25 32.53) = 78.928% kept O T HB THR 61 - QG2 THR 61 2.16 +/- 0.01 48.441% * 11.6504% (0.10 10.0 10.00 3.87 26.85) = 20.089% kept HA LYS+ 60 - QG2 THR 61 4.35 +/- 0.63 7.866% * 3.3485% (0.15 1.0 1.00 3.66 18.52) = 0.938% kept T HA ALA 37 - QG2 THR 95 10.73 +/- 1.83 0.707% * 1.0439% (0.85 1.0 10.00 0.02 0.02) = 0.026% HA ALA 91 - QG2 THR 95 9.90 +/- 1.83 0.774% * 0.1201% (0.98 1.0 1.00 0.02 0.02) = 0.003% HA TRP 51 - QG2 THR 61 8.14 +/- 2.83 3.659% * 0.0174% (0.14 1.0 1.00 0.02 0.02) = 0.002% HA SER 88 - QG2 THR 95 12.34 +/- 2.49 0.440% * 0.1193% (0.98 1.0 1.00 0.02 0.02) = 0.002% HA ASN 57 - QG2 THR 61 8.02 +/- 1.96 2.621% * 0.0174% (0.14 1.0 1.00 0.02 0.02) = 0.002% HA SER 27 - QG2 THR 95 12.21 +/- 2.33 0.410% * 0.1079% (0.88 1.0 1.00 0.02 0.02) = 0.002% T HA ALA 37 - QG2 THR 61 16.33 +/- 2.67 0.149% * 0.2076% (0.17 1.0 10.00 0.02 0.02) = 0.001% HA PRO 86 - QG2 THR 95 12.75 +/- 3.60 0.814% * 0.0300% (0.25 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 60 - QG2 THR 95 16.57 +/- 3.47 0.231% * 0.0920% (0.75 1.0 1.00 0.02 0.02) = 0.001% HA2 GLY 26 - QG2 THR 95 13.15 +/- 2.93 0.401% * 0.0452% (0.37 1.0 1.00 0.02 0.02) = 0.001% HA PRO 116 - QG2 THR 95 16.60 +/- 4.88 0.423% * 0.0371% (0.30 1.0 1.00 0.02 0.02) = 0.001% HB THR 61 - QG2 THR 95 15.61 +/- 2.89 0.241% * 0.0586% (0.48 1.0 1.00 0.02 0.02) = 0.001% HA SER 27 - QG2 THR 61 13.73 +/- 3.58 0.610% * 0.0215% (0.18 1.0 1.00 0.02 0.02) = 0.000% HA TRP 51 - QG2 THR 95 15.49 +/- 1.63 0.147% * 0.0874% (0.71 1.0 1.00 0.02 0.02) = 0.000% HA PRO 112 - QG2 THR 61 12.98 +/- 5.50 1.276% * 0.0090% (0.07 1.0 1.00 0.02 0.25) = 0.000% HA ASN 57 - QG2 THR 95 16.83 +/- 1.93 0.123% * 0.0874% (0.71 1.0 1.00 0.02 0.02) = 0.000% HA PRO 116 - QG2 THR 61 15.21 +/- 6.26 1.272% * 0.0074% (0.06 1.0 1.00 0.02 0.02) = 0.000% HA PRO 112 - QG2 THR 95 16.03 +/- 3.50 0.205% * 0.0452% (0.37 1.0 1.00 0.02 0.02) = 0.000% HA HIS+ 14 - QG2 THR 95 12.62 +/- 2.57 0.449% * 0.0186% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA PRO 104 - QG2 THR 95 18.48 +/- 2.95 0.112% * 0.0681% (0.56 1.0 1.00 0.02 0.02) = 0.000% HA PRO 104 - QG2 THR 61 13.43 +/- 4.21 0.531% * 0.0136% (0.11 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 26 - QG2 THR 61 12.77 +/- 3.42 0.500% * 0.0090% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA SER 88 - QG2 THR 61 19.51 +/- 4.04 0.138% * 0.0237% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA ALA 91 - QG2 THR 61 19.69 +/- 3.67 0.113% * 0.0239% (0.20 1.0 1.00 0.02 0.02) = 0.000% HA THR 95 - QG2 THR 61 16.93 +/- 2.91 0.151% * 0.0164% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA PRO 86 - QG2 THR 61 18.32 +/- 4.94 0.238% * 0.0060% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA HIS+ 14 - QG2 THR 61 20.21 +/- 4.27 0.136% * 0.0037% (0.03 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 3826 (4.87, 1.08, 21.52 ppm): 6 chemical-shift based assignments, quality = 0.585, support = 3.37, residual support = 18.9: HA THR 96 - QG2 THR 95 3.96 +/- 0.37 47.957% * 62.0632% (0.56 4.06 21.67) = 64.146% kept HA ILE 19 - QG2 THR 95 4.54 +/- 1.74 44.615% * 37.2656% (0.64 2.13 14.07) = 35.832% kept HA ASP- 115 - QG2 THR 95 16.64 +/- 4.15 1.218% * 0.4511% (0.82 0.02 0.02) = 0.012% HA ASP- 115 - QG2 THR 61 15.15 +/- 6.00 2.622% * 0.0897% (0.16 0.02 0.02) = 0.005% HA ILE 19 - QG2 THR 61 14.08 +/- 2.27 1.729% * 0.0695% (0.13 0.02 0.02) = 0.003% HA THR 96 - QG2 THR 61 15.12 +/- 2.93 1.860% * 0.0608% (0.11 0.02 0.02) = 0.002% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 3828 (5.36, 1.38, 22.41 ppm): 1 chemical-shift based assignment, quality = 0.753, support = 3.06, residual support = 10.2: HA THR 79 - QG2 THR 39 10.00 +/- 6.50 100.000% *100.0000% (0.75 3.06 10.22) = 100.000% kept Distance limit 4.86 A violated in 10 structures by 5.52 A, kept. Peak 3829 (4.74, 1.10, 22.26 ppm): 4 chemical-shift based assignments, quality = 0.315, support = 1.51, residual support = 7.12: HA THR 39 - QG2 THR 79 10.52 +/- 6.25 35.711% * 57.8357% (0.25 2.00 10.22) = 69.183% kept HA LYS+ 20 - QG2 THR 79 12.61 +/- 4.05 20.292% * 27.2017% (0.56 0.42 0.27) = 18.490% kept HA2 GLY 30 - QG2 THR 79 12.91 +/- 4.79 24.730% * 14.5917% (0.31 0.41 0.02) = 12.088% kept HA THR 61 - QG2 THR 79 15.44 +/- 4.86 19.266% * 0.3708% (0.16 0.02 0.02) = 0.239% kept Distance limit 3.83 A violated in 11 structures by 4.15 A, kept. Peak 3830 (3.47, -0.11, 21.88 ppm): 6 chemical-shift based assignments, quality = 0.708, support = 4.43, residual support = 23.4: HA VAL 40 - QD1 LEU 43 3.78 +/- 1.35 44.864% * 63.6205% (0.71 4.97 26.88) = 86.646% kept HA VAL 80 - QD1 LEU 43 10.45 +/- 3.71 12.048% * 16.7720% (0.74 1.24 0.76) = 6.134% kept HA1 GLY 71 - QD1 LEU 43 15.87 +/- 5.12 14.835% * 7.6044% (0.97 0.43 0.02) = 3.424% kept HA1 GLY 30 - QD1 LEU 43 7.15 +/- 2.13 18.511% * 4.2800% (0.19 1.23 0.46) = 2.405% kept HD3 PRO 31 - QD1 LEU 43 8.43 +/- 1.74 6.048% * 7.3431% (0.95 0.42 0.02) = 1.348% kept HA VAL 62 - QD1 LEU 43 10.60 +/- 2.42 3.695% * 0.3800% (0.27 0.08 0.02) = 0.043% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 3831 (2.59, -0.11, 21.88 ppm): 5 chemical-shift based assignments, quality = 0.46, support = 1.49, residual support = 8.78: HB2 PHE 34 - QD1 LEU 43 5.08 +/- 1.99 49.171% * 77.3212% (0.47 1.58 9.70) = 90.521% kept HE2 LYS+ 20 - QD1 LEU 43 7.35 +/- 1.50 24.110% * 12.7067% (0.17 0.72 0.02) = 7.294% kept HA1 GLY 58 - QD1 LEU 43 10.46 +/- 1.84 9.556% * 8.3898% (0.96 0.08 0.02) = 1.909% kept HG2 MET 118 - QD1 LEU 43 15.25 +/- 4.30 6.248% * 1.2188% (0.59 0.02 0.02) = 0.181% kept HG2 PRO 112 - QD1 LEU 43 12.15 +/- 2.56 10.914% * 0.3635% (0.18 0.02 0.02) = 0.094% Distance limit 5.50 A violated in 1 structures by 0.17 A, kept. Peak 3832 (2.44, 0.39, 21.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3833 (8.22, 0.68, 21.70 ppm): 24 chemical-shift based assignments, quality = 0.964, support = 4.16, residual support = 65.5: HN VAL 94 - QG2 VAL 94 2.77 +/- 0.71 44.377% * 87.2799% (0.97 4.21 66.32) = 98.732% kept HN ALA 11 - QG2 VAL 94 10.49 +/- 4.05 3.970% * 6.5115% (0.92 0.33 0.02) = 0.659% kept HN ALA 33 - QG2 VAL 94 7.11 +/- 2.27 7.419% * 1.9268% (0.27 0.33 0.02) = 0.364% kept HN GLU- 12 - QG2 VAL 94 10.33 +/- 4.00 3.154% * 1.5461% (0.27 0.27 0.02) = 0.124% kept HN LYS+ 117 - QG2 VAL 94 15.08 +/- 6.65 6.352% * 0.2019% (0.47 0.02 0.02) = 0.033% HN LYS+ 117 - QG2 THR 96 16.71 +/- 5.58 8.688% * 0.0626% (0.15 0.02 0.02) = 0.014% HN LEU 67 - QG2 VAL 94 13.20 +/- 4.85 3.490% * 0.1557% (0.36 0.02 0.02) = 0.014% HN GLU- 45 - QG2 VAL 94 12.49 +/- 2.49 1.010% * 0.3721% (0.87 0.02 0.02) = 0.010% HN VAL 94 - QG2 THR 96 8.05 +/- 1.03 2.485% * 0.1287% (0.30 0.02 0.31) = 0.008% HN GLU- 45 - QG2 THR 96 12.70 +/- 2.81 2.243% * 0.1154% (0.27 0.02 0.02) = 0.007% HN LYS+ 81 - QG2 VAL 94 13.01 +/- 4.50 1.520% * 0.1557% (0.36 0.02 0.02) = 0.006% HN ASN 119 - QG2 VAL 94 14.04 +/- 6.75 2.828% * 0.0727% (0.17 0.02 0.02) = 0.005% HN SER 49 - QG2 VAL 94 14.09 +/- 2.01 0.618% * 0.2684% (0.63 0.02 0.02) = 0.004% HN LEU 67 - QG2 THR 96 13.51 +/- 4.27 2.586% * 0.0483% (0.11 0.02 0.02) = 0.003% HN ALA 11 - QG2 THR 96 14.53 +/- 3.76 0.927% * 0.1217% (0.28 0.02 0.02) = 0.003% HN SER 49 - QG2 THR 96 12.77 +/- 2.40 1.122% * 0.0832% (0.19 0.02 0.02) = 0.002% HN GLY 58 - QG2 VAL 94 16.87 +/- 2.81 0.426% * 0.2019% (0.47 0.02 0.02) = 0.002% HN VAL 105 - QG2 VAL 94 19.79 +/- 3.40 0.206% * 0.4140% (0.97 0.02 0.02) = 0.002% HN LYS+ 81 - QG2 THR 96 14.09 +/- 4.64 1.761% * 0.0483% (0.11 0.02 0.02) = 0.002% HN ALA 33 - QG2 THR 96 8.72 +/- 2.20 2.014% * 0.0358% (0.08 0.02 0.02) = 0.002% HN VAL 105 - QG2 THR 96 16.89 +/- 3.51 0.425% * 0.1284% (0.30 0.02 0.02) = 0.001% HN GLY 58 - QG2 THR 96 14.83 +/- 2.89 0.650% * 0.0626% (0.15 0.02 0.02) = 0.001% HN ASN 119 - QG2 THR 96 15.90 +/- 5.12 1.077% * 0.0225% (0.05 0.02 0.02) = 0.001% HN GLU- 12 - QG2 THR 96 14.49 +/- 3.27 0.651% * 0.0358% (0.08 0.02 0.02) = 0.001% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 3834 (4.26, 0.70, 21.72 ppm): 50 chemical-shift based assignments, quality = 0.418, support = 3.97, residual support = 64.4: O HA VAL 94 - QG2 VAL 94 2.52 +/- 0.39 31.108% * 87.4183% (0.42 10.0 4.06 66.32) = 96.486% kept HA GLU- 75 - QG2 VAL 94 11.80 +/- 5.79 8.858% * 5.0226% (0.64 1.0 0.75 1.50) = 1.579% kept HA GLU- 18 - QG2 VAL 94 4.71 +/- 2.21 14.271% * 2.4215% (0.09 1.0 2.65 29.50) = 1.226% kept HA ALA 11 - QG2 VAL 94 10.39 +/- 4.50 8.916% * 2.0171% (0.54 1.0 0.36 0.02) = 0.638% kept HB3 CYS 121 - QG2 VAL 94 13.16 +/- 6.50 5.897% * 0.0301% (0.14 1.0 0.02 0.02) = 0.006% HA ARG+ 84 - QG2 THR 96 13.09 +/- 4.49 2.054% * 0.0749% (0.36 1.0 0.02 0.02) = 0.005% HA ASN 76 - QG2 VAL 94 12.80 +/- 4.78 1.242% * 0.1212% (0.58 1.0 0.02 0.02) = 0.005% HA VAL 94 - QG2 THR 96 7.36 +/- 0.93 2.104% * 0.0705% (0.34 1.0 0.02 0.31) = 0.005% HA SER 85 - QG2 THR 96 13.59 +/- 4.03 1.810% * 0.0749% (0.36 1.0 0.02 0.12) = 0.005% HA LYS+ 108 - QG2 THR 96 16.72 +/- 6.02 3.033% * 0.0372% (0.18 1.0 0.02 0.02) = 0.004% HA LEU 90 - QG2 VAL 94 8.62 +/- 2.12 1.704% * 0.0507% (0.24 1.0 0.02 0.02) = 0.003% HA ASN 76 - QG2 THR 96 13.87 +/- 3.70 0.863% * 0.0978% (0.47 1.0 0.02 0.02) = 0.003% HA ASN 119 - QG2 VAL 94 13.75 +/- 7.02 0.595% * 0.1247% (0.60 1.0 0.02 0.02) = 0.003% HA GLU- 10 - QG2 VAL 94 10.63 +/- 3.92 1.601% * 0.0461% (0.22 1.0 0.02 0.02) = 0.003% HA GLU- 107 - QG2 THR 96 17.49 +/- 5.35 0.709% * 0.1006% (0.48 1.0 0.02 0.02) = 0.003% HA GLU- 18 - QG2 THR 96 7.86 +/- 2.21 4.725% * 0.0148% (0.07 1.0 0.02 0.02) = 0.002% HA ARG+ 84 - QG2 VAL 94 11.49 +/- 4.28 0.653% * 0.0928% (0.44 1.0 0.02 0.02) = 0.002% HA SER 85 - QG2 VAL 94 11.39 +/- 3.65 0.595% * 0.0928% (0.44 1.0 0.02 0.02) = 0.002% HA VAL 65 - QG2 THR 96 15.26 +/- 4.46 0.546% * 0.0833% (0.40 1.0 0.02 0.02) = 0.002% HA GLU- 75 - QG2 THR 96 12.98 +/- 3.55 0.351% * 0.1080% (0.52 1.0 0.02 0.02) = 0.001% HA VAL 122 - QG2 VAL 94 14.48 +/- 5.76 0.623% * 0.0606% (0.29 1.0 0.02 0.02) = 0.001% HA GLU- 64 - QG2 THR 96 15.79 +/- 4.16 0.268% * 0.1069% (0.51 1.0 0.02 0.02) = 0.001% HA LYS+ 108 - QG2 VAL 94 18.07 +/- 5.17 0.571% * 0.0461% (0.22 1.0 0.02 0.02) = 0.001% HA GLU- 64 - QG2 VAL 94 16.23 +/- 3.23 0.189% * 0.1325% (0.63 1.0 0.02 0.02) = 0.001% HA ALA 11 - QG2 THR 96 14.50 +/- 3.49 0.266% * 0.0911% (0.44 1.0 0.02 0.02) = 0.001% HA GLU- 107 - QG2 VAL 94 19.46 +/- 5.13 0.190% * 0.1247% (0.60 1.0 0.02 0.02) = 0.001% HA PRO 59 - QG2 VAL 94 16.70 +/- 4.02 0.267% * 0.0820% (0.39 1.0 0.02 0.02) = 0.001% HA VAL 65 - QG2 VAL 94 15.56 +/- 3.68 0.212% * 0.1033% (0.49 1.0 0.02 0.02) = 0.001% HD3 PRO 59 - QG2 THR 96 14.84 +/- 3.09 0.265% * 0.0749% (0.36 1.0 0.02 0.02) = 0.001% HA ASN 119 - QG2 THR 96 15.96 +/- 4.82 0.193% * 0.1006% (0.48 1.0 0.02 0.02) = 0.001% HA GLU- 56 - QG2 VAL 94 18.55 +/- 3.85 0.145% * 0.1278% (0.61 1.0 0.02 0.02) = 0.001% HA PRO 59 - QG2 THR 96 15.38 +/- 3.24 0.269% * 0.0661% (0.32 1.0 0.02 0.02) = 0.001% HA PRO 52 - QG2 VAL 94 17.94 +/- 3.43 0.192% * 0.0928% (0.44 1.0 0.02 0.02) = 0.001% HA GLU- 10 - QG2 THR 96 14.44 +/- 4.07 0.464% * 0.0372% (0.18 1.0 0.02 0.02) = 0.001% HD3 PRO 59 - QG2 VAL 94 16.50 +/- 3.23 0.182% * 0.0928% (0.44 1.0 0.02 0.02) = 0.001% HA GLU- 56 - QG2 THR 96 16.44 +/- 3.06 0.162% * 0.1031% (0.49 1.0 0.02 0.02) = 0.001% HA LEU 90 - QG2 THR 96 12.09 +/- 1.82 0.390% * 0.0409% (0.20 1.0 0.02 0.02) = 0.001% HA ALA 42 - QG2 VAL 94 12.12 +/- 2.67 0.564% * 0.0267% (0.13 1.0 0.02 0.02) = 0.001% HA PRO 52 - QG2 THR 96 16.45 +/- 2.44 0.144% * 0.0749% (0.36 1.0 0.02 0.02) = 0.000% HA ALA 42 - QG2 THR 96 13.57 +/- 2.67 0.462% * 0.0216% (0.10 1.0 0.02 0.02) = 0.000% HA VAL 122 - QG2 THR 96 15.77 +/- 3.70 0.193% * 0.0489% (0.23 1.0 0.02 0.02) = 0.000% HB3 SER 49 - QG2 THR 96 13.74 +/- 2.74 0.323% * 0.0275% (0.13 1.0 0.02 0.02) = 0.000% HA GLU- 54 - QG2 VAL 94 18.92 +/- 4.11 0.171% * 0.0461% (0.22 1.0 0.02 0.02) = 0.000% HA THR 106 - QG2 THR 96 17.12 +/- 4.06 0.426% * 0.0168% (0.08 1.0 0.02 0.02) = 0.000% HA GLU- 54 - QG2 THR 96 17.24 +/- 3.19 0.176% * 0.0372% (0.18 1.0 0.02 0.02) = 0.000% HB3 CYS 121 - QG2 THR 96 15.22 +/- 3.85 0.246% * 0.0243% (0.12 1.0 0.02 0.02) = 0.000% HB3 SER 49 - QG2 VAL 94 15.62 +/- 2.22 0.174% * 0.0341% (0.16 1.0 0.02 0.02) = 0.000% HA SER 49 - QG2 THR 96 13.42 +/- 2.59 0.287% * 0.0168% (0.08 1.0 0.02 0.02) = 0.000% HA SER 49 - QG2 VAL 94 15.06 +/- 2.09 0.209% * 0.0209% (0.10 1.0 0.02 0.02) = 0.000% HA THR 106 - QG2 VAL 94 19.62 +/- 4.41 0.145% * 0.0209% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 3835 (4.80, 0.92, 21.14 ppm): 9 chemical-shift based assignments, quality = 0.501, support = 0.02, residual support = 0.02: HB THR 39 - QG2 VAL 87 10.81 +/- 5.44 29.330% * 13.4333% (0.48 0.02 0.02) = 39.610% kept HA LEU 23 - HG3 LYS+ 110 20.02 +/- 5.09 4.894% * 26.2610% (0.94 0.02 0.02) = 12.920% kept HA ASN 15 - QG2 VAL 87 13.74 +/- 4.12 19.361% * 5.7098% (0.20 0.02 0.02) = 11.114% kept HA LEU 23 - QG2 VAL 87 18.96 +/- 2.59 5.868% * 18.4993% (0.66 0.02 0.02) = 10.913% kept HB THR 39 - HG3 LYS+ 110 21.71 +/- 3.51 4.825% * 19.0694% (0.68 0.02 0.02) = 9.250% kept HA LEU 23 - QG2 VAL 105 14.24 +/- 4.96 18.767% * 4.3846% (0.16 0.02 0.02) = 8.272% kept HA ASN 15 - HG3 LYS+ 110 23.03 +/- 6.99 6.538% * 8.1054% (0.29 0.02 0.02) = 5.328% kept HB THR 39 - QG2 VAL 105 20.18 +/- 3.64 6.388% * 3.1839% (0.11 0.02 0.02) = 2.045% kept HA ASN 15 - QG2 VAL 105 22.84 +/- 3.80 4.030% * 1.3533% (0.05 0.02 0.02) = 0.548% kept Distance limit 4.23 A violated in 16 structures by 3.84 A, eliminated. Peak unassigned. Peak 3836 (7.99, 1.42, 21.50 ppm): 8 chemical-shift based assignments, quality = 0.863, support = 2.93, residual support = 13.9: HN LEU 43 - HD3 LYS+ 44 5.94 +/- 1.13 37.693% * 72.1851% (0.89 3.71 20.44) = 64.940% kept HN LEU 43 - QG2 THR 38 4.86 +/- 1.26 54.976% * 26.6992% (0.81 1.50 1.65) = 35.033% kept HN SER 27 - QG2 THR 38 15.23 +/- 2.54 1.830% * 0.1190% (0.27 0.02 0.02) = 0.005% HN SER 27 - HD3 LYS+ 44 16.99 +/- 2.91 1.629% * 0.1302% (0.30 0.02 0.02) = 0.005% HN MET 126 - HD3 LYS+ 44 25.13 +/- 6.07 0.574% * 0.3225% (0.74 0.02 0.02) = 0.004% HN LYS+ 111 - HD3 LYS+ 44 18.34 +/- 5.10 1.367% * 0.1302% (0.30 0.02 0.02) = 0.004% HN MET 126 - QG2 THR 38 21.84 +/- 2.94 0.598% * 0.2947% (0.67 0.02 0.02) = 0.004% HN LYS+ 111 - QG2 THR 38 17.26 +/- 3.15 1.334% * 0.1190% (0.27 0.02 0.02) = 0.004% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 3837 (7.87, 1.42, 21.50 ppm): 8 chemical-shift based assignments, quality = 0.719, support = 4.1, residual support = 23.6: HN THR 38 - QG2 THR 38 3.13 +/- 0.66 45.101% * 50.5225% (0.85 3.66 25.66) = 62.294% kept HN LYS+ 44 - HD3 LYS+ 44 3.94 +/- 0.89 30.920% * 41.8879% (0.51 5.08 21.40) = 35.408% kept HN LYS+ 44 - QG2 THR 38 6.52 +/- 1.72 12.976% * 6.2537% (0.46 0.83 0.02) = 2.219% kept HN THR 38 - HD3 LYS+ 44 10.21 +/- 2.71 4.096% * 0.3023% (0.93 0.02 0.02) = 0.034% HD22 ASN 89 - QG2 THR 38 12.87 +/- 4.65 2.855% * 0.2856% (0.88 0.02 0.02) = 0.022% HN LEU 90 - QG2 THR 38 11.23 +/- 4.30 3.437% * 0.2079% (0.64 0.02 0.02) = 0.020% HN LEU 90 - HD3 LYS+ 44 17.81 +/- 3.61 0.358% * 0.2275% (0.70 0.02 0.02) = 0.002% HD22 ASN 89 - HD3 LYS+ 44 19.33 +/- 4.41 0.255% * 0.3126% (0.96 0.02 0.02) = 0.002% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 3838 (7.73, 1.42, 21.50 ppm): 10 chemical-shift based assignments, quality = 0.812, support = 2.26, residual support = 2.45: HN ALA 42 - QG2 THR 38 5.11 +/- 0.80 36.167% * 54.5244% (0.88 2.54 2.61) = 65.722% kept HN ALA 42 - HD3 LYS+ 44 6.48 +/- 1.08 20.018% * 32.0798% (0.96 1.37 0.27) = 21.402% kept HN ALA 37 - QG2 THR 38 5.35 +/- 0.98 30.726% * 12.5214% (0.22 2.34 5.26) = 12.822% kept HN ALA 37 - HD3 LYS+ 44 11.68 +/- 3.03 6.461% * 0.1172% (0.24 0.02 0.02) = 0.025% HN VAL 13 - QG2 THR 38 13.20 +/- 2.76 2.524% * 0.1465% (0.30 0.02 0.02) = 0.012% HN VAL 125 - HD3 LYS+ 44 22.65 +/- 6.24 0.918% * 0.1307% (0.27 0.02 0.02) = 0.004% HN VAL 13 - HD3 LYS+ 44 20.37 +/- 3.47 0.680% * 0.1603% (0.33 0.02 0.02) = 0.004% HN SER 124 - HD3 LYS+ 44 21.10 +/- 5.84 0.930% * 0.1046% (0.21 0.02 0.02) = 0.003% HN SER 124 - QG2 THR 38 18.64 +/- 3.37 0.915% * 0.0956% (0.20 0.02 0.02) = 0.003% HN VAL 125 - QG2 THR 38 20.02 +/- 2.89 0.663% * 0.1194% (0.24 0.02 0.02) = 0.003% Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 3839 (8.36, 1.32, 21.76 ppm): 5 chemical-shift based assignments, quality = 0.298, support = 1.06, residual support = 7.68: HN GLU- 50 - QG2 THR 46 6.24 +/- 1.16 58.262% * 68.9300% (0.25 1.15 8.41) = 91.298% kept HN GLU- 109 - QG2 THR 46 15.64 +/- 5.29 14.698% * 17.8383% (0.76 0.10 0.02) = 5.960% kept HN GLY 71 - QG2 THR 46 16.15 +/- 4.27 10.918% * 4.4424% (0.92 0.02 0.02) = 1.103% kept HN LYS+ 108 - QG2 THR 46 16.31 +/- 5.32 9.730% * 4.7698% (0.99 0.02 0.02) = 1.055% kept HN ALA 103 - QG2 THR 46 14.80 +/- 2.85 6.392% * 4.0196% (0.83 0.02 0.02) = 0.584% kept Distance limit 4.95 A violated in 9 structures by 1.14 A, kept. Peak 3840 (8.24, 1.32, 21.76 ppm): 12 chemical-shift based assignments, quality = 0.572, support = 2.25, residual support = 11.1: HN SER 49 - QG2 THR 46 5.14 +/- 0.62 21.186% * 59.2711% (0.89 1.22 0.64) = 53.597% kept HN GLU- 45 - QG2 THR 46 4.33 +/- 0.56 30.843% * 33.9271% (0.17 3.58 24.09) = 44.663% kept HN GLY 58 - QG2 THR 46 9.18 +/- 3.07 11.168% * 1.0614% (0.98 0.02 0.02) = 0.506% kept HN LEU 67 - QG2 THR 46 10.67 +/- 3.68 10.788% * 1.0828% (1.00 0.02 0.02) = 0.499% kept HN LYS+ 81 - QG2 THR 46 12.69 +/- 4.84 7.958% * 1.0828% (1.00 0.02 0.02) = 0.368% kept HN ASP- 115 - QG2 THR 46 14.55 +/- 5.40 5.638% * 0.5697% (0.53 0.02 0.02) = 0.137% kept HN GLU- 12 - QG2 THR 46 15.52 +/- 3.93 1.739% * 1.0614% (0.98 0.02 0.02) = 0.079% HN GLN 16 - QG2 THR 46 12.66 +/- 3.35 5.271% * 0.2700% (0.25 0.02 0.02) = 0.061% HN VAL 94 - QG2 THR 46 12.29 +/- 2.26 1.780% * 0.4064% (0.37 0.02 0.02) = 0.031% HN THR 106 - QG2 THR 46 16.81 +/- 4.59 0.977% * 0.6568% (0.61 0.02 0.02) = 0.027% HN VAL 105 - QG2 THR 46 15.89 +/- 4.21 1.048% * 0.3694% (0.34 0.02 0.02) = 0.017% HN ALA 11 - QG2 THR 46 15.24 +/- 4.15 1.604% * 0.2411% (0.22 0.02 0.02) = 0.017% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 3841 (8.23, 1.11, 21.74 ppm): 33 chemical-shift based assignments, quality = 0.148, support = 2.81, residual support = 8.37: HN LYS+ 81 - QG2 THR 79 2.08 +/- 0.66 57.899% * 24.2025% (0.12 3.06 8.55) = 84.055% kept HN SER 49 - QG2 THR 61 5.81 +/- 2.00 4.596% * 29.0506% (0.38 1.16 0.02) = 8.009% kept HN VAL 94 - QG2 THR 95 6.27 +/- 0.69 3.417% * 21.7736% (0.12 2.69 25.95) = 4.462% kept HN GLY 58 - QG2 THR 61 6.96 +/- 1.50 3.006% * 15.1671% (0.36 0.64 0.87) = 2.734% kept HN GLU- 45 - QG2 THR 61 7.97 +/- 2.13 1.667% * 2.8043% (0.16 0.27 0.02) = 0.280% kept HN LEU 67 - QG2 THR 95 13.24 +/- 4.24 3.084% * 0.7902% (0.16 0.08 0.02) = 0.146% kept HN VAL 94 - QG2 THR 79 12.88 +/- 5.08 12.761% * 0.1251% (0.10 0.02 0.02) = 0.096% HN LEU 67 - QG2 THR 61 10.56 +/- 2.95 0.847% * 1.6931% (0.33 0.08 0.02) = 0.086% HN LYS+ 81 - QG2 THR 61 15.41 +/- 4.68 0.861% * 0.4372% (0.33 0.02 0.02) = 0.023% HN LYS+ 81 - QG2 THR 95 13.53 +/- 3.77 0.901% * 0.2045% (0.16 0.02 0.02) = 0.011% HN VAL 105 - QG2 THR 61 13.57 +/- 3.84 0.559% * 0.3260% (0.25 0.02 0.02) = 0.011% HN LEU 67 - QG2 THR 79 10.73 +/- 2.60 1.146% * 0.1580% (0.12 0.02 0.02) = 0.011% HN SER 49 - QG2 THR 79 14.84 +/- 4.46 0.686% * 0.1817% (0.14 0.02 0.02) = 0.007% HN GLY 58 - QG2 THR 79 15.11 +/- 6.25 0.707% * 0.1723% (0.13 0.02 0.02) = 0.007% HN SER 49 - QG2 THR 95 13.44 +/- 1.50 0.481% * 0.2352% (0.18 0.02 0.02) = 0.007% HN THR 106 - QG2 THR 61 14.41 +/- 4.52 0.720% * 0.1556% (0.12 0.02 0.02) = 0.007% HN GLU- 12 - QG2 THR 95 13.28 +/- 3.89 0.586% * 0.1801% (0.14 0.02 0.02) = 0.006% HN ALA 11 - QG2 THR 95 13.36 +/- 4.51 0.896% * 0.1147% (0.09 0.02 0.02) = 0.006% HN GLU- 45 - QG2 THR 79 13.06 +/- 4.81 1.197% * 0.0749% (0.06 0.02 0.02) = 0.005% HN ASP- 115 - QG2 THR 61 14.54 +/- 6.40 0.548% * 0.1257% (0.10 0.02 0.02) = 0.004% HN GLU- 45 - QG2 THR 95 12.36 +/- 1.66 0.578% * 0.0969% (0.07 0.02 0.02) = 0.003% HN VAL 94 - QG2 THR 61 17.58 +/- 2.70 0.143% * 0.3462% (0.26 0.02 0.02) = 0.003% HN GLY 58 - QG2 THR 95 15.82 +/- 1.66 0.221% * 0.2230% (0.17 0.02 0.02) = 0.003% HN VAL 105 - QG2 THR 79 19.15 +/- 5.07 0.381% * 0.1178% (0.09 0.02 0.02) = 0.003% HN GLU- 12 - QG2 THR 79 17.34 +/- 4.71 0.299% * 0.1392% (0.11 0.02 0.02) = 0.002% HN GLU- 12 - QG2 THR 61 21.50 +/- 4.66 0.088% * 0.3852% (0.29 0.02 0.02) = 0.002% HN ALA 11 - QG2 THR 79 17.40 +/- 4.56 0.281% * 0.0886% (0.07 0.02 0.02) = 0.001% HN VAL 105 - QG2 THR 95 18.54 +/- 3.26 0.154% * 0.1525% (0.12 0.02 0.02) = 0.001% HN ASP- 115 - QG2 THR 79 15.01 +/- 4.44 0.486% * 0.0454% (0.03 0.02 0.02) = 0.001% HN ALA 11 - QG2 THR 61 21.48 +/- 4.56 0.082% * 0.2453% (0.19 0.02 0.02) = 0.001% HN ASP- 115 - QG2 THR 95 16.43 +/- 3.66 0.324% * 0.0588% (0.04 0.02 0.02) = 0.001% HN THR 106 - QG2 THR 79 19.75 +/- 4.94 0.261% * 0.0562% (0.04 0.02 0.02) = 0.001% HN THR 106 - QG2 THR 95 19.15 +/- 3.47 0.140% * 0.0727% (0.06 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3842 (7.83, 1.11, 21.74 ppm): 9 chemical-shift based assignments, quality = 0.382, support = 3.19, residual support = 6.3: HN LYS+ 63 - QG2 THR 61 4.37 +/- 0.56 50.128% * 97.9756% (0.38 3.21 6.32) = 99.625% kept HN ALA 93 - QG2 THR 95 7.39 +/- 1.27 16.347% * 0.7423% (0.04 0.23 0.02) = 0.246% kept HN LYS+ 55 - QG2 THR 61 10.45 +/- 2.49 8.823% * 0.3223% (0.20 0.02 0.02) = 0.058% HN LYS+ 63 - QG2 THR 79 14.54 +/- 4.61 5.646% * 0.2209% (0.14 0.02 0.02) = 0.025% HN LYS+ 55 - QG2 THR 79 16.33 +/- 6.45 6.936% * 0.1165% (0.07 0.02 0.02) = 0.016% HN LYS+ 63 - QG2 THR 95 15.91 +/- 3.15 2.570% * 0.2859% (0.18 0.02 0.02) = 0.015% HN ALA 93 - QG2 THR 79 12.95 +/- 4.85 6.949% * 0.0493% (0.03 0.02 0.02) = 0.007% HN ALA 93 - QG2 THR 61 18.49 +/- 3.10 1.592% * 0.1364% (0.09 0.02 0.02) = 0.004% HN LYS+ 55 - QG2 THR 95 17.29 +/- 1.86 1.009% * 0.1507% (0.09 0.02 0.02) = 0.003% Distance limit 5.41 A violated in 0 structures by 0.00 A, kept. Peak 3843 (8.33, 0.59, 22.44 ppm): 7 chemical-shift based assignments, quality = 0.165, support = 3.17, residual support = 15.8: HN VAL 99 - QD1 LEU 23 5.93 +/- 2.90 36.666% * 59.1131% (0.15 3.89 24.16) = 64.382% kept HN GLU- 50 - QD1 LEU 23 6.43 +/- 1.34 30.265% * 39.1657% (0.20 1.87 0.74) = 35.209% kept HN GLY 114 - QD1 LEU 23 15.49 +/- 4.05 10.838% * 0.4906% (0.23 0.02 0.02) = 0.158% kept HN ASN 76 - QD1 LEU 23 12.72 +/- 4.19 11.033% * 0.4620% (0.22 0.02 0.02) = 0.151% kept HN ALA 103 - QD1 LEU 23 11.05 +/- 2.21 4.643% * 0.5369% (0.06 0.09 0.02) = 0.074% HN GLU- 109 - QD1 LEU 23 15.14 +/- 4.31 4.518% * 0.1545% (0.07 0.02 0.02) = 0.021% HN ALA 91 - QD1 LEU 23 15.84 +/- 2.60 2.037% * 0.0772% (0.04 0.02 0.02) = 0.005% Distance limit 5.24 A violated in 1 structures by 0.25 A, kept. Peak 3844 (-0.03, -0.02, 22.27 ppm): 1 diagonal assignment: QD1 LEU 74 - QD1 LEU 74 (0.82) kept Peak 3845 (-0.11, 1.42, 21.48 ppm): 2 chemical-shift based assignments, quality = 0.885, support = 2.42, residual support = 13.4: T QD1 LEU 43 - HD3 LYS+ 44 5.28 +/- 1.99 41.603% * 69.9824% (0.92 10.00 3.30 20.44) = 62.419% kept T QD1 LEU 43 - QG2 THR 38 3.81 +/- 2.18 58.397% * 30.0176% (0.83 10.00 0.94 1.65) = 37.581% kept Distance limit 4.08 A violated in 0 structures by 0.01 A, kept. Peak 3846 (2.23, 1.32, 21.79 ppm): 18 chemical-shift based assignments, quality = 0.873, support = 2.61, residual support = 5.23: HB2 GLU- 50 - QG2 THR 46 7.10 +/- 2.20 12.958% * 47.3154% (0.86 3.49 8.41) = 60.495% kept HG2 PRO 112 - QG2 THR 46 12.22 +/- 4.36 9.661% * 19.8254% (0.99 1.27 0.57) = 18.897% kept HB3 PRO 35 - QG2 THR 46 11.15 +/- 2.61 6.841% * 21.6751% (0.83 1.65 0.24) = 14.631% kept HG2 GLU- 64 - QG2 THR 46 10.60 +/- 2.38 6.158% * 6.8028% (0.83 0.52 0.02) = 4.133% kept HG3 GLU- 109 - QG2 THR 46 15.71 +/- 5.51 3.359% * 1.8178% (0.99 0.12 0.02) = 0.603% kept HB3 PRO 52 - QG2 THR 46 10.20 +/- 3.45 7.200% * 0.3119% (0.99 0.02 0.02) = 0.222% kept HG3 GLU- 18 - QG2 THR 46 10.21 +/- 2.68 6.101% * 0.2886% (0.91 0.02 0.02) = 0.174% kept HG3 GLU- 56 - QG2 THR 46 11.97 +/- 4.81 6.252% * 0.2270% (0.72 0.02 0.02) = 0.140% kept HG2 GLU- 56 - QG2 THR 46 11.84 +/- 4.78 7.308% * 0.1896% (0.60 0.02 0.02) = 0.137% kept HG3 MET 97 - QG2 THR 46 10.40 +/- 1.94 4.957% * 0.2389% (0.75 0.02 0.02) = 0.117% kept HA1 GLY 58 - QG2 THR 46 8.36 +/- 2.83 9.438% * 0.1227% (0.39 0.02 0.02) = 0.114% kept HG3 GLU- 64 - QG2 THR 46 10.27 +/- 2.03 5.813% * 0.1619% (0.51 0.02 0.02) = 0.093% HG3 GLN 102 - QG2 THR 46 13.18 +/- 3.05 2.817% * 0.3064% (0.97 0.02 0.02) = 0.085% HG3 GLU- 10 - QG2 THR 46 14.93 +/- 4.27 3.107% * 0.2022% (0.64 0.02 0.02) = 0.062% HG3 GLN 16 - QG2 THR 46 12.37 +/- 3.59 3.770% * 0.1173% (0.37 0.02 0.02) = 0.044% HB3 ASN 15 - QG2 THR 46 13.35 +/- 2.55 2.489% * 0.1522% (0.48 0.02 0.02) = 0.037% HG3 MET 126 - QG2 THR 46 21.96 +/- 4.11 0.644% * 0.2022% (0.64 0.02 0.02) = 0.013% HG3 GLU- 107 - QG2 THR 46 17.66 +/- 5.37 1.129% * 0.0423% (0.13 0.02 0.02) = 0.005% Distance limit 4.20 A violated in 8 structures by 1.16 A, kept. Peak 3847 (1.67, 1.08, 21.47 ppm): 18 chemical-shift based assignments, quality = 0.973, support = 1.54, residual support = 2.95: T HB3 MET 97 - QG2 THR 95 3.47 +/- 0.95 32.681% * 92.2572% (0.99 10.00 1.56 2.79) = 97.046% kept HG13 ILE 19 - QG2 THR 95 5.36 +/- 2.25 18.598% * 2.8331% (0.41 1.00 1.17 14.07) = 1.696% kept T HB3 LYS+ 66 - QG2 THR 61 9.58 +/- 2.85 9.543% * 2.8211% (0.19 10.00 0.24 0.02) = 0.867% kept T HB3 LYS+ 66 - QG2 THR 95 13.60 +/- 4.83 9.240% * 1.1583% (0.97 10.00 0.02 0.02) = 0.344% kept T HB3 MET 97 - QG2 THR 61 13.72 +/- 3.19 1.648% * 0.2345% (0.20 10.00 0.02 0.02) = 0.012% HG3 ARG+ 84 - QG2 THR 95 11.90 +/- 4.18 2.515% * 0.1091% (0.92 1.00 0.02 0.02) = 0.009% HB ILE 100 - QG2 THR 61 10.21 +/- 4.21 7.598% * 0.0233% (0.20 1.00 0.02 0.02) = 0.006% HB3 ARG+ 22 - QG2 THR 95 8.52 +/- 1.84 2.794% * 0.0622% (0.52 1.00 0.02 0.11) = 0.006% HB3 LYS+ 81 - QG2 THR 95 14.01 +/- 4.53 1.343% * 0.1060% (0.89 1.00 0.02 0.02) = 0.005% HD3 LYS+ 55 - QG2 THR 61 10.31 +/- 3.23 8.922% * 0.0124% (0.10 1.00 0.02 0.02) = 0.004% HB ILE 100 - QG2 THR 95 13.15 +/- 0.86 0.630% * 0.1171% (0.98 1.00 0.02 0.02) = 0.002% HD3 LYS+ 55 - QG2 THR 95 17.64 +/- 3.12 0.396% * 0.0622% (0.52 1.00 0.02 0.02) = 0.001% HG3 ARG+ 84 - QG2 THR 61 15.97 +/- 3.61 1.131% * 0.0217% (0.18 1.00 0.02 0.02) = 0.001% HB3 MET 126 - QG2 THR 95 23.17 +/- 4.85 0.196% * 0.1158% (0.97 1.00 0.02 0.02) = 0.001% HB3 LYS+ 81 - QG2 THR 61 16.75 +/- 4.47 0.917% * 0.0211% (0.18 1.00 0.02 0.02) = 0.001% HB3 ARG+ 22 - QG2 THR 61 12.56 +/- 3.13 0.984% * 0.0124% (0.10 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QG2 THR 61 14.15 +/- 2.35 0.661% * 0.0097% (0.08 1.00 0.02 0.02) = 0.000% HB3 MET 126 - QG2 THR 61 21.27 +/- 4.88 0.202% * 0.0230% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.05 A, kept. Peak 3848 (1.83, 0.82, 21.38 ppm): 12 chemical-shift based assignments, quality = 0.168, support = 4.31, residual support = 66.3: O T HB VAL 94 - QG1 VAL 94 2.13 +/- 0.02 80.169% * 95.7272% (0.17 10.0 10.00 4.31 66.32) = 99.921% kept T HB3 LYS+ 72 - QG1 VAL 94 16.03 +/- 6.55 1.177% * 1.9277% (0.34 1.0 10.00 0.02 0.02) = 0.030% HG3 LYS+ 108 - QG1 VAL 94 18.22 +/- 5.40 3.697% * 0.2954% (0.52 1.0 1.00 0.02 0.02) = 0.014% HD3 LYS+ 117 - QG1 VAL 94 16.46 +/- 7.18 2.208% * 0.3122% (0.55 1.0 1.00 0.02 0.02) = 0.009% HB2 LYS+ 66 - QG1 VAL 94 14.34 +/- 4.73 1.825% * 0.3591% (0.63 1.0 1.00 0.02 0.02) = 0.009% HB3 ARG+ 84 - QG1 VAL 94 11.09 +/- 5.16 3.251% * 0.0957% (0.17 1.0 1.00 0.02 0.02) = 0.004% HB2 GLU- 109 - QG1 VAL 94 17.62 +/- 5.67 1.667% * 0.1768% (0.31 1.0 1.00 0.02 0.02) = 0.004% HD3 LYS+ 72 - QG1 VAL 94 16.83 +/- 6.89 1.141% * 0.2262% (0.40 1.0 1.00 0.02 0.02) = 0.003% HG2 PRO 112 - QG1 VAL 94 14.19 +/- 4.95 4.031% * 0.0636% (0.11 1.0 1.00 0.02 0.02) = 0.003% HB2 PRO 59 - QG1 VAL 94 17.09 +/- 4.59 0.368% * 0.4300% (0.76 1.0 1.00 0.02 0.02) = 0.002% HB3 LYS+ 60 - QG1 VAL 94 17.22 +/- 3.68 0.270% * 0.2093% (0.37 1.0 1.00 0.02 0.02) = 0.001% HB2 PRO 104 - QG1 VAL 94 19.53 +/- 4.06 0.196% * 0.1768% (0.31 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 3849 (1.99, 0.82, 21.38 ppm): 12 chemical-shift based assignments, quality = 0.361, support = 3.32, residual support = 17.6: HB2 GLU- 18 - QG1 VAL 94 4.36 +/- 2.19 37.569% * 29.3368% (0.34 1.00 5.02 29.50) = 59.278% kept T HB3 MET 118 - QG1 VAL 94 15.39 +/- 6.82 10.356% * 53.9753% (0.43 10.00 0.73 0.02) = 30.063% kept HB VAL 73 - QG1 VAL 94 13.88 +/- 7.28 16.205% * 5.8308% (0.31 1.00 1.09 0.68) = 5.082% kept HB3 GLU- 75 - QG1 VAL 94 11.30 +/- 5.38 16.294% * 4.4422% (0.15 1.00 1.75 1.50) = 3.893% kept T HB2 LYS+ 108 - QG1 VAL 94 18.12 +/- 5.80 7.725% * 2.4674% (0.72 10.00 0.02 0.02) = 1.025% kept HB2 HIS+ 14 - QG1 VAL 94 10.26 +/- 2.06 3.411% * 3.2680% (0.43 1.00 0.44 0.02) = 0.600% kept HG2 PRO 86 - QG1 VAL 94 12.26 +/- 3.96 3.107% * 0.1687% (0.49 1.00 0.02 0.02) = 0.028% HG2 PRO 112 - QG1 VAL 94 14.19 +/- 4.95 1.763% * 0.1338% (0.39 1.00 0.02 0.02) = 0.013% HG3 PRO 112 - QG1 VAL 94 14.18 +/- 5.02 1.565% * 0.1270% (0.37 1.00 0.02 0.02) = 0.011% HG2 PRO 116 - QG1 VAL 94 15.32 +/- 6.36 1.370% * 0.0650% (0.19 1.00 0.02 0.02) = 0.005% HG3 PRO 104 - QG1 VAL 94 19.42 +/- 3.70 0.324% * 0.1270% (0.37 1.00 0.02 0.02) = 0.002% HB3 GLU- 107 - QG1 VAL 94 19.57 +/- 5.27 0.311% * 0.0581% (0.17 1.00 0.02 0.02) = 0.001% Distance limit 3.59 A violated in 0 structures by 0.06 A, kept. Peak 3850 (4.01, 0.82, 21.38 ppm): 4 chemical-shift based assignments, quality = 0.673, support = 3.38, residual support = 25.4: HB THR 95 - QG1 VAL 94 4.43 +/- 0.49 54.817% * 91.2571% (0.68 1.00 3.45 25.95) = 97.733% kept HA1 GLY 92 - QG1 VAL 94 7.14 +/- 0.99 18.097% * 3.0486% (0.23 1.00 0.34 0.02) = 1.078% kept T HA VAL 13 - QG1 VAL 94 10.31 +/- 2.37 9.949% * 5.1104% (0.66 10.00 0.02 0.02) = 0.993% kept HA THR 38 - QG1 VAL 94 10.27 +/- 3.17 17.137% * 0.5839% (0.75 1.00 0.02 0.02) = 0.196% kept Distance limit 4.24 A violated in 0 structures by 0.12 A, kept. Peak 3851 (3.89, 0.92, 21.03 ppm): 20 chemical-shift based assignments, quality = 0.226, support = 1.71, residual support = 4.97: T HB2 SER 85 - QG2 VAL 87 4.55 +/- 1.95 24.493% * 30.4351% (0.09 10.00 0.91 0.83) = 45.941% kept HD2 PRO 86 - QG2 VAL 87 4.97 +/- 1.27 14.674% * 36.8616% (0.43 1.00 2.30 5.43) = 33.336% kept HB3 SER 88 - QG2 VAL 87 4.29 +/- 1.07 25.308% * 9.8141% (0.08 1.00 3.31 18.14) = 15.307% kept HD2 PRO 116 - HG3 LYS+ 110 12.41 +/- 4.31 4.420% * 11.8291% (0.75 1.00 0.43 0.02) = 3.222% kept HA2 GLY 114 - HG3 LYS+ 110 11.19 +/- 3.57 6.736% * 3.0110% (0.18 1.00 0.44 0.02) = 1.250% kept T HB3 SER 27 - HG3 LYS+ 110 20.48 +/- 7.45 4.194% * 2.5358% (0.34 10.00 0.02 0.02) = 0.655% kept HD3 PRO 35 - QG2 VAL 87 12.03 +/- 5.07 7.029% * 0.2826% (0.38 1.00 0.02 0.02) = 0.122% kept HA2 GLY 114 - QG2 VAL 87 18.45 +/- 6.36 6.198% * 0.0753% (0.10 1.00 0.02 0.02) = 0.029% T HB3 SER 27 - QG2 VAL 87 19.42 +/- 3.33 0.314% * 1.3909% (0.19 10.00 0.02 0.02) = 0.027% HA GLU- 45 - HG3 LYS+ 110 18.62 +/- 6.33 1.487% * 0.2765% (0.37 1.00 0.02 0.02) = 0.025% T HB2 SER 85 - HG3 LYS+ 110 21.56 +/- 5.35 0.286% * 1.2207% (0.16 10.00 0.02 0.02) = 0.022% HD2 PRO 116 - QG2 VAL 87 17.71 +/- 5.63 1.076% * 0.3034% (0.41 1.00 0.02 0.02) = 0.020% HD2 PRO 86 - HG3 LYS+ 110 21.94 +/- 4.99 0.260% * 0.5835% (0.79 1.00 0.02 0.02) = 0.009% HB2 SER 77 - HG3 LYS+ 110 18.62 +/- 6.02 0.416% * 0.2536% (0.34 1.00 0.02 0.02) = 0.006% HB2 SER 77 - QG2 VAL 87 14.58 +/- 2.42 0.750% * 0.1391% (0.19 1.00 0.02 0.02) = 0.006% HA GLU- 45 - QG2 VAL 87 16.43 +/- 3.65 0.675% * 0.1517% (0.20 1.00 0.02 0.02) = 0.006% HD3 PRO 35 - HG3 LYS+ 110 22.41 +/- 4.40 0.162% * 0.5152% (0.69 1.00 0.02 0.02) = 0.005% HB3 SER 77 - QG2 VAL 87 14.07 +/- 2.38 0.969% * 0.0753% (0.10 1.00 0.02 0.02) = 0.004% HB3 SER 77 - HG3 LYS+ 110 18.68 +/- 5.97 0.378% * 0.1373% (0.18 1.00 0.02 0.02) = 0.003% HB3 SER 88 - HG3 LYS+ 110 23.85 +/- 7.25 0.175% * 0.1080% (0.15 1.00 0.02 0.02) = 0.001% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 3852 (1.86, 0.68, 21.81 ppm): 16 chemical-shift based assignments, quality = 0.706, support = 4.08, residual support = 66.3: O HB VAL 94 - QG2 VAL 94 2.12 +/- 0.01 79.246% * 99.5121% (0.71 10.0 4.08 66.32) = 99.993% kept HG2 PRO 112 - QG2 VAL 94 13.74 +/- 5.48 6.514% * 0.0187% (0.13 1.0 0.02 0.02) = 0.002% HB3 LYS+ 72 - QG2 VAL 94 15.90 +/- 6.82 1.295% * 0.0921% (0.65 1.0 0.02 0.02) = 0.002% HB2 LYS+ 66 - QG2 VAL 94 14.17 +/- 4.79 1.569% * 0.0565% (0.40 1.0 0.02 0.02) = 0.001% HG3 LYS+ 120 - QG2 VAL 94 14.50 +/- 7.23 2.505% * 0.0340% (0.24 1.0 0.02 0.02) = 0.001% HB VAL 94 - QG2 THR 96 7.47 +/- 1.22 3.511% * 0.0152% (0.11 1.0 0.02 0.31) = 0.001% HB3 LYS+ 60 - QG2 VAL 94 17.01 +/- 3.50 0.245% * 0.0894% (0.63 1.0 0.02 0.02) = 0.000% HB2 PRO 104 - QG2 VAL 94 19.89 +/- 3.85 0.149% * 0.0943% (0.67 1.0 0.02 0.02) = 0.000% HB2 PRO 59 - QG2 VAL 94 16.98 +/- 4.38 0.437% * 0.0249% (0.18 1.0 0.02 0.02) = 0.000% HB2 LYS+ 66 - QG2 THR 96 13.99 +/- 4.59 1.243% * 0.0086% (0.06 1.0 0.02 0.02) = 0.000% HB3 LYS+ 60 - QG2 THR 96 16.05 +/- 3.27 0.640% * 0.0137% (0.10 1.0 0.02 0.02) = 0.000% HB3 LYS+ 72 - QG2 THR 96 16.91 +/- 5.18 0.545% * 0.0141% (0.10 1.0 0.02 0.02) = 0.000% HB2 PRO 104 - QG2 THR 96 16.67 +/- 3.65 0.298% * 0.0144% (0.10 1.0 0.02 0.02) = 0.000% HG3 LYS+ 120 - QG2 THR 96 16.31 +/- 5.47 0.750% * 0.0052% (0.04 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - QG2 THR 96 14.44 +/- 3.72 0.687% * 0.0029% (0.02 1.0 0.02 0.02) = 0.000% HB2 PRO 59 - QG2 THR 96 15.86 +/- 3.50 0.366% * 0.0038% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 3853 (1.36, 0.68, 21.81 ppm): 16 chemical-shift based assignments, quality = 0.637, support = 2.48, residual support = 12.8: HB3 LEU 17 - QG2 VAL 94 5.46 +/- 2.34 17.818% * 56.9020% (0.71 3.00 18.67) = 65.822% kept HB3 LYS+ 20 - QG2 VAL 94 7.18 +/- 2.57 10.245% * 26.9306% (0.65 1.54 1.48) = 17.912% kept HB3 LYS+ 20 - QG2 THR 96 5.12 +/- 2.34 19.217% * 6.5387% (0.10 2.44 3.46) = 8.157% kept QB ALA 11 - QG2 VAL 94 8.76 +/- 4.28 18.035% * 6.2886% (0.63 0.37 0.02) = 7.363% kept HG3 ARG+ 22 - QG2 THR 96 7.91 +/- 2.88 3.700% * 1.6398% (0.11 0.57 0.11) = 0.394% kept QG2 THR 39 - QG2 THR 96 10.32 +/- 3.61 11.117% * 0.2489% (0.04 0.21 0.02) = 0.180% kept QG2 THR 39 - QG2 VAL 94 8.36 +/- 3.63 9.355% * 0.1561% (0.29 0.02 0.02) = 0.095% HG13 ILE 68 - QG2 VAL 94 15.34 +/- 6.98 4.084% * 0.0947% (0.18 0.02 0.02) = 0.025% HG3 ARG+ 22 - QG2 VAL 94 12.29 +/- 2.41 0.590% * 0.3764% (0.70 0.02 0.02) = 0.014% HG3 LYS+ 81 - QG2 VAL 94 14.07 +/- 5.11 0.535% * 0.3764% (0.70 0.02 0.02) = 0.013% HG2 LYS+ 78 - QG2 VAL 94 14.08 +/- 4.47 0.760% * 0.2303% (0.43 0.02 0.02) = 0.011% HB3 LEU 17 - QG2 THR 96 8.71 +/- 1.33 1.620% * 0.0580% (0.11 0.02 0.02) = 0.006% QB ALA 11 - QG2 THR 96 12.12 +/- 3.51 1.422% * 0.0521% (0.10 0.02 0.02) = 0.005% HG3 LYS+ 81 - QG2 THR 96 15.31 +/- 5.25 0.432% * 0.0576% (0.11 0.02 0.02) = 0.002% HG2 LYS+ 78 - QG2 THR 96 15.40 +/- 4.05 0.418% * 0.0353% (0.07 0.02 0.02) = 0.001% HG13 ILE 68 - QG2 THR 96 15.87 +/- 5.68 0.652% * 0.0145% (0.03 0.02 0.02) = 0.001% Distance limit 3.78 A violated in 0 structures by 0.02 A, kept. Peak 3854 (1.98, 0.68, 21.81 ppm): 26 chemical-shift based assignments, quality = 0.176, support = 3.66, residual support = 16.1: HB2 GLU- 18 - QG2 VAL 94 4.38 +/- 2.35 26.997% * 31.0993% (0.18 1.00 5.78 29.50) = 52.397% kept T HB3 GLU- 75 - QG2 VAL 94 11.33 +/- 5.68 11.651% * 51.8555% (0.11 10.00 1.50 1.50) = 37.704% kept HB VAL 73 - QG2 VAL 94 13.59 +/- 7.47 12.299% * 10.4695% (0.46 1.00 0.75 0.68) = 8.036% kept HB3 MET 118 - QG2 VAL 94 15.05 +/- 6.99 7.253% * 3.4440% (0.24 1.00 0.47 0.02) = 1.559% kept T HB3 GLU- 75 - QG2 THR 96 12.25 +/- 3.42 1.116% * 1.0236% (0.02 10.00 0.19 0.02) = 0.071% HB2 GLU- 18 - QG2 THR 96 7.87 +/- 2.46 7.261% * 0.1380% (0.03 1.00 0.17 0.02) = 0.063% HB2 HIS+ 14 - QG2 VAL 94 9.83 +/- 2.46 2.924% * 0.1472% (0.24 1.00 0.02 0.02) = 0.027% HB2 LYS+ 108 - QG2 THR 96 16.68 +/- 6.07 5.977% * 0.0659% (0.11 1.00 0.02 0.02) = 0.025% HB VAL 13 - QG2 VAL 94 9.84 +/- 3.07 5.058% * 0.0756% (0.12 1.00 0.02 0.02) = 0.024% HG2 PRO 112 - QG2 VAL 94 13.74 +/- 5.48 1.566% * 0.2136% (0.35 1.00 0.02 0.02) = 0.021% HG2 PRO 86 - QG2 VAL 94 12.83 +/- 3.42 1.498% * 0.1774% (0.29 1.00 0.02 0.02) = 0.017% HB2 LYS+ 108 - QG2 VAL 94 18.25 +/- 5.29 0.525% * 0.4306% (0.71 1.00 0.02 0.02) = 0.014% HG3 PRO 116 - QG2 VAL 94 15.07 +/- 6.64 2.477% * 0.0666% (0.11 1.00 0.02 0.02) = 0.010% HG3 PRO 112 - QG2 VAL 94 13.77 +/- 5.47 1.336% * 0.1200% (0.20 1.00 0.02 0.02) = 0.010% HB VAL 73 - QG2 THR 96 15.13 +/- 5.35 2.323% * 0.0427% (0.07 1.00 0.02 0.02) = 0.006% HG3 PRO 104 - QG2 VAL 94 19.79 +/- 3.52 0.189% * 0.3134% (0.51 1.00 0.02 0.02) = 0.004% HB3 GLU- 109 - QG2 THR 96 16.65 +/- 6.03 2.722% * 0.0165% (0.03 1.00 0.02 0.02) = 0.003% HB3 GLU- 109 - QG2 VAL 94 17.27 +/- 5.42 0.366% * 0.1076% (0.18 1.00 0.02 0.02) = 0.002% HG2 PRO 86 - QG2 THR 96 15.09 +/- 4.01 1.286% * 0.0272% (0.04 1.00 0.02 0.02) = 0.002% HB2 HIS+ 14 - QG2 THR 96 13.47 +/- 2.64 0.878% * 0.0225% (0.04 1.00 0.02 0.02) = 0.001% HG3 PRO 104 - QG2 THR 96 16.51 +/- 2.97 0.335% * 0.0480% (0.08 1.00 0.02 0.02) = 0.001% HG2 PRO 112 - QG2 THR 96 14.44 +/- 3.72 0.432% * 0.0327% (0.05 1.00 0.02 0.02) = 0.001% HB VAL 13 - QG2 THR 96 13.62 +/- 3.10 1.219% * 0.0116% (0.02 1.00 0.02 0.02) = 0.001% HG3 PRO 116 - QG2 THR 96 16.75 +/- 5.47 1.317% * 0.0102% (0.02 1.00 0.02 0.02) = 0.001% HB3 MET 118 - QG2 THR 96 16.99 +/- 5.45 0.509% * 0.0225% (0.04 1.00 0.02 0.02) = 0.001% HG3 PRO 112 - QG2 THR 96 14.36 +/- 4.04 0.484% * 0.0184% (0.03 1.00 0.02 0.02) = 0.001% Distance limit 4.16 A violated in 0 structures by 0.01 A, kept. Peak 3855 (1.45, 0.70, 21.32 ppm): 22 chemical-shift based assignments, quality = 0.294, support = 0.0641, residual support = 0.02: HG LEU 90 - QG2 THR 96 12.64 +/- 2.23 3.090% * 28.0247% (0.52 0.09 0.02) = 23.773% kept QB ALA 91 - QG2 THR 96 10.23 +/- 1.33 5.599% * 11.6658% (0.17 0.11 0.02) = 17.930% kept QB ALA 91 - QG2 VAL 94 6.93 +/- 1.10 14.907% * 3.3042% (0.05 0.11 0.02) = 13.522% kept QG2 THR 38 - QG2 THR 96 9.66 +/- 2.86 7.986% * 2.6532% (0.21 0.02 0.02) = 5.817% kept HG13 ILE 48 - QG2 THR 96 12.51 +/- 2.78 2.514% * 6.8834% (0.54 0.02 0.02) = 4.751% kept HG2 PRO 59 - QG2 THR 96 15.43 +/- 3.84 1.863% * 8.1317% (0.64 0.02 0.02) = 4.160% kept HG LEU 90 - QG2 VAL 94 9.52 +/- 2.99 8.203% * 1.7886% (0.14 0.02 0.02) = 4.028% kept HD3 LYS+ 44 - QG2 THR 96 12.82 +/- 4.29 7.702% * 1.5055% (0.12 0.02 0.02) = 3.183% kept HB3 LEU 67 - QG2 THR 96 13.92 +/- 4.02 2.766% * 4.1843% (0.33 0.02 0.02) = 3.178% kept HG3 LYS+ 60 - QG2 THR 96 15.92 +/- 3.07 1.291% * 8.1317% (0.64 0.02 0.02) = 2.883% kept QG2 THR 38 - QG2 VAL 94 7.71 +/- 2.61 13.432% * 0.7224% (0.06 0.02 0.02) = 2.664% kept HG3 LYS+ 55 - QG2 THR 96 16.14 +/- 3.03 2.399% * 3.8540% (0.30 0.02 0.02) = 2.538% kept HG3 LYS+ 113 - QG2 THR 96 16.89 +/- 3.80 2.010% * 4.5227% (0.36 0.02 0.02) = 2.495% kept HD3 LYS+ 113 - QG2 THR 96 17.39 +/- 4.00 1.894% * 3.5340% (0.28 0.02 0.02) = 1.838% kept HB3 LEU 67 - QG2 VAL 94 13.35 +/- 4.46 5.678% * 1.1392% (0.09 0.02 0.02) = 1.776% kept HD3 LYS+ 113 - QG2 VAL 94 16.48 +/- 5.28 3.934% * 0.9622% (0.08 0.02 0.02) = 1.039% kept HG3 LYS+ 113 - QG2 VAL 94 16.17 +/- 4.81 3.055% * 1.2313% (0.10 0.02 0.02) = 1.033% kept HG13 ILE 48 - QG2 VAL 94 13.42 +/- 2.15 2.001% * 1.8741% (0.15 0.02 0.02) = 1.029% kept HD3 LYS+ 44 - QG2 VAL 94 12.61 +/- 3.70 6.351% * 0.4099% (0.03 0.02 0.02) = 0.715% kept HG2 PRO 59 - QG2 VAL 94 16.96 +/- 4.36 1.085% * 2.2139% (0.17 0.02 0.02) = 0.660% kept HG3 LYS+ 60 - QG2 VAL 94 17.04 +/- 3.52 1.076% * 2.2139% (0.17 0.02 0.02) = 0.654% kept HG3 LYS+ 55 - QG2 VAL 94 17.74 +/- 2.91 1.163% * 1.0493% (0.08 0.02 0.02) = 0.335% kept Distance limit 3.91 A violated in 10 structures by 1.28 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. Peak 3856 (8.18, 0.73, 22.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3857 (8.73, 0.73, 22.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3858 (4.27, 0.68, 21.70 ppm): 42 chemical-shift based assignments, quality = 0.915, support = 4.03, residual support = 65.6: O HA VAL 94 - QG2 VAL 94 2.52 +/- 0.39 37.851% * 94.1851% (0.92 10.0 4.06 66.32) = 98.910% kept HA GLU- 75 - QG2 VAL 94 11.80 +/- 5.79 8.567% * 3.3485% (0.87 1.0 0.75 1.50) = 0.796% kept HA ALA 11 - QG2 VAL 94 10.39 +/- 4.50 10.205% * 0.8661% (0.47 1.0 0.36 0.02) = 0.245% kept HB3 CYS 121 - QG2 VAL 94 13.16 +/- 6.50 5.186% * 0.0524% (0.51 1.0 0.02 0.02) = 0.008% HA CYS 121 - QG2 VAL 94 12.82 +/- 6.34 7.101% * 0.0374% (0.36 1.0 0.02 0.02) = 0.007% HA LEU 90 - QG2 VAL 94 8.62 +/- 2.12 2.083% * 0.0723% (0.70 1.0 0.02 0.02) = 0.004% HA ARG+ 84 - QG2 VAL 94 11.49 +/- 4.28 1.482% * 0.0961% (0.94 1.0 0.02 0.02) = 0.004% HA SER 85 - QG2 VAL 94 11.39 +/- 3.65 1.310% * 0.0961% (0.94 1.0 0.02 0.02) = 0.003% HA VAL 94 - QG2 THR 96 7.36 +/- 0.93 3.733% * 0.0292% (0.28 1.0 0.02 0.31) = 0.003% HA ARG+ 84 - QG2 THR 96 13.09 +/- 4.49 2.634% * 0.0298% (0.29 1.0 0.02 0.02) = 0.002% HA ASN 76 - QG2 VAL 94 12.80 +/- 4.78 1.363% * 0.0564% (0.55 1.0 0.02 0.02) = 0.002% HA VAL 122 - QG2 VAL 94 14.48 +/- 5.76 0.950% * 0.0797% (0.78 1.0 0.02 0.02) = 0.002% HA SER 85 - QG2 THR 96 13.59 +/- 4.03 2.232% * 0.0298% (0.29 1.0 0.02 0.12) = 0.002% HA ASP- 36 - QG2 VAL 94 9.29 +/- 2.71 2.811% * 0.0197% (0.19 1.0 0.02 0.02) = 0.002% HA ASN 119 - QG2 VAL 94 13.75 +/- 7.02 0.728% * 0.0604% (0.59 1.0 0.02 0.02) = 0.001% HA GLU- 107 - QG2 THR 96 17.49 +/- 5.35 1.439% * 0.0187% (0.18 1.0 0.02 0.02) = 0.001% HA VAL 65 - QG2 VAL 94 15.56 +/- 3.68 0.247% * 0.0987% (0.96 1.0 0.02 0.02) = 0.001% HA PRO 52 - QG2 VAL 94 17.94 +/- 3.43 0.242% * 0.0961% (0.94 1.0 0.02 0.02) = 0.001% HA GLU- 107 - QG2 VAL 94 19.46 +/- 5.13 0.356% * 0.0604% (0.59 1.0 0.02 0.02) = 0.001% HD3 PRO 59 - QG2 VAL 94 16.50 +/- 3.23 0.216% * 0.0961% (0.94 1.0 0.02 0.02) = 0.001% HA GLU- 64 - QG2 VAL 94 16.23 +/- 3.23 0.220% * 0.0919% (0.89 1.0 0.02 0.02) = 0.001% HA VAL 65 - QG2 THR 96 15.26 +/- 4.46 0.613% * 0.0306% (0.30 1.0 0.02 0.02) = 0.001% HA ASN 76 - QG2 THR 96 13.87 +/- 3.70 1.021% * 0.0175% (0.17 1.0 0.02 0.02) = 0.000% HA LEU 90 - QG2 THR 96 12.09 +/- 1.82 0.591% * 0.0224% (0.22 1.0 0.02 0.02) = 0.000% HA GLU- 75 - QG2 THR 96 12.98 +/- 3.55 0.455% * 0.0277% (0.27 1.0 0.02 0.02) = 0.000% HA GLU- 56 - QG2 VAL 94 18.55 +/- 3.85 0.183% * 0.0644% (0.63 1.0 0.02 0.02) = 0.000% HA THR 106 - QG2 THR 96 17.12 +/- 4.06 0.862% * 0.0127% (0.12 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - QG2 THR 96 14.84 +/- 3.09 0.357% * 0.0298% (0.29 1.0 0.02 0.02) = 0.000% HA THR 106 - QG2 VAL 94 19.62 +/- 4.41 0.249% * 0.0409% (0.40 1.0 0.02 0.02) = 0.000% HA GLU- 64 - QG2 THR 96 15.79 +/- 4.16 0.317% * 0.0285% (0.28 1.0 0.02 0.02) = 0.000% HA VAL 122 - QG2 THR 96 15.77 +/- 3.70 0.362% * 0.0247% (0.24 1.0 0.02 0.02) = 0.000% HA PRO 59 - QG2 VAL 94 16.70 +/- 4.02 0.309% * 0.0277% (0.27 1.0 0.02 0.02) = 0.000% HA GLU- 56 - QG2 THR 96 16.44 +/- 3.06 0.331% * 0.0200% (0.19 1.0 0.02 0.02) = 0.000% HA PRO 52 - QG2 THR 96 16.45 +/- 2.44 0.210% * 0.0298% (0.29 1.0 0.02 0.02) = 0.000% HA ASP- 36 - QG2 THR 96 11.90 +/- 3.11 0.919% * 0.0061% (0.06 1.0 0.02 0.02) = 0.000% HA ASN 119 - QG2 THR 96 15.96 +/- 4.82 0.282% * 0.0187% (0.18 1.0 0.02 0.02) = 0.000% HB3 CYS 121 - QG2 THR 96 15.22 +/- 3.85 0.315% * 0.0162% (0.16 1.0 0.02 0.02) = 0.000% HA ALA 11 - QG2 THR 96 14.50 +/- 3.49 0.326% * 0.0150% (0.15 1.0 0.02 0.02) = 0.000% HA CYS 121 - QG2 THR 96 14.62 +/- 3.73 0.390% * 0.0116% (0.11 1.0 0.02 0.02) = 0.000% HB3 SER 49 - QG2 VAL 94 15.62 +/- 2.22 0.219% * 0.0200% (0.19 1.0 0.02 0.02) = 0.000% HA PRO 59 - QG2 THR 96 15.38 +/- 3.24 0.338% * 0.0086% (0.08 1.0 0.02 0.02) = 0.000% HB3 SER 49 - QG2 THR 96 13.74 +/- 2.74 0.394% * 0.0062% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 3859 (2.75, 0.58, 22.45 ppm): 4 chemical-shift based assignments, quality = 0.193, support = 1.51, residual support = 2.43: HA1 GLY 58 - QD1 LEU 23 5.79 +/- 2.64 34.560% * 34.9307% (0.24 1.25 3.24) = 44.593% kept HE3 LYS+ 20 - QD1 LEU 23 5.58 +/- 0.88 15.393% * 48.8404% (0.24 1.72 2.51) = 27.770% kept HB3 PHE 21 - QD1 LEU 23 3.84 +/- 1.41 47.021% * 15.8893% (0.08 1.72 1.04) = 27.598% kept HB3 ASP- 115 - QD1 LEU 23 15.74 +/- 4.33 3.026% * 0.3396% (0.14 0.02 0.02) = 0.038% Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 3860 (2.95, 0.58, 22.45 ppm): 3 chemical-shift based assignments, quality = 0.12, support = 1.13, residual support = 2.31: HA1 GLY 58 - QD1 LEU 23 5.79 +/- 2.64 36.324% * 67.9393% (0.15 1.25 3.24) = 57.609% kept HB2 PHE 21 - QD1 LEU 23 3.57 +/- 1.13 57.044% * 31.8040% (0.09 0.98 1.04) = 42.351% kept HE3 LYS+ 60 - QD1 LEU 23 10.76 +/- 2.64 6.632% * 0.2567% (0.03 0.02 0.02) = 0.040% Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 3861 (9.37, 1.54, 22.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3862 (8.18, 1.38, 22.40 ppm): 6 chemical-shift based assignments, quality = 0.46, support = 2.31, residual support = 4.36: HN SER 41 - QG2 THR 39 4.14 +/- 0.88 56.976% * 65.6012% (0.41 2.50 4.76) = 90.107% kept HN ASN 119 - QG2 THR 39 13.61 +/- 5.27 12.221% * 32.0545% (0.94 0.53 0.72) = 9.444% kept HN ALA 33 - QG2 THR 39 10.40 +/- 2.76 8.749% * 1.0644% (0.83 0.02 0.02) = 0.225% kept HN LYS+ 117 - QG2 THR 39 14.95 +/- 4.75 6.502% * 0.7729% (0.60 0.02 0.71) = 0.121% kept HN GLU- 45 - QG2 THR 39 7.50 +/- 1.35 13.370% * 0.2837% (0.22 0.02 0.02) = 0.091% HN ALA 11 - QG2 THR 39 14.43 +/- 2.99 2.182% * 0.2232% (0.17 0.02 0.02) = 0.012% Distance limit 4.96 A violated in 0 structures by 0.02 A, kept. Peak 3863 (8.08, -0.03, 22.30 ppm): 5 chemical-shift based assignments, quality = 0.802, support = 2.23, residual support = 12.9: HN CYS 121 - QD1 LEU 74 4.50 +/- 1.75 39.966% * 55.4215% (0.97 1.98 12.53) = 54.896% kept HN VAL 122 - QD1 LEU 74 4.37 +/- 1.77 41.537% * 43.6090% (0.59 2.56 13.32) = 44.893% kept HN LYS+ 110 - QD1 LEU 74 12.09 +/- 4.67 13.113% * 0.5610% (0.97 0.02 0.02) = 0.182% kept HN MET 118 - QD1 LEU 74 10.21 +/- 2.04 3.396% * 0.2521% (0.44 0.02 0.02) = 0.021% HN ASN 15 - QD1 LEU 74 15.14 +/- 4.93 1.987% * 0.1563% (0.27 0.02 0.02) = 0.008% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 3864 (6.74, -0.03, 22.30 ppm): 2 chemical-shift based assignments, quality = 0.956, support = 3.3, residual support = 19.1: QE TYR 83 - QD1 LEU 74 3.78 +/- 0.88 95.616% * 99.4480% (0.96 3.30 19.08) = 99.975% kept HZ3 TRP 51 - QD1 LEU 74 14.41 +/- 4.27 4.384% * 0.5520% (0.88 0.02 0.02) = 0.025% Distance limit 4.91 A violated in 0 structures by 0.02 A, kept. Peak 3865 (4.97, -0.03, 22.30 ppm): 6 chemical-shift based assignments, quality = 0.522, support = 5.57, residual support = 51.3: HA SER 69 - QD1 LEU 74 3.11 +/- 1.01 63.334% * 83.9295% (0.51 5.73 52.80) = 97.066% kept HA MET 97 - QD1 LEU 74 13.44 +/- 4.22 10.069% * 9.9793% (0.96 0.37 0.02) = 1.835% kept HA HIS+ 98 - QD1 LEU 74 12.84 +/- 4.29 10.756% * 5.3395% (0.55 0.34 0.02) = 1.049% kept HA ALA 33 - QD1 LEU 74 14.40 +/- 3.44 2.111% * 0.4994% (0.88 0.02 0.02) = 0.019% HA ILE 101 - QD1 LEU 74 13.16 +/- 4.44 6.444% * 0.1548% (0.27 0.02 0.02) = 0.018% HA PRO 31 - QD1 LEU 74 13.62 +/- 4.07 7.285% * 0.0975% (0.17 0.02 0.02) = 0.013% Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 3866 (1.16, 0.11, 22.14 ppm): 6 chemical-shift based assignments, quality = 0.32, support = 0.618, residual support = 0.848: HB2 LEU 43 - QG2 VAL 47 4.29 +/- 0.97 49.317% * 78.1171% (0.32 0.64 0.88) = 96.121% kept QB ALA 33 - QG2 VAL 47 9.54 +/- 1.06 5.746% * 15.2164% (0.21 0.19 0.02) = 2.182% kept HG3 PRO 59 - QG2 VAL 47 9.18 +/- 2.28 13.523% * 2.6500% (0.35 0.02 0.02) = 0.894% kept HB2 LEU 74 - QG2 VAL 47 11.60 +/- 2.91 10.174% * 1.3942% (0.18 0.02 0.02) = 0.354% kept QG2 THR 106 - QG2 VAL 47 13.46 +/- 3.58 5.167% * 2.2134% (0.29 0.02 0.02) = 0.285% kept HG3 LYS+ 32 - QG2 VAL 47 7.84 +/- 2.36 16.073% * 0.4089% (0.05 0.02 0.02) = 0.164% kept Distance limit 4.66 A violated in 0 structures by 0.11 A, kept. Peak 3867 (2.65, 0.73, 22.13 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3868 (3.92, 0.73, 22.13 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3869 (1.15, 0.73, 22.13 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3870 (0.72, 0.73, 22.13 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3871 (2.15, 0.89, 22.12 ppm): 14 chemical-shift based assignments, quality = 0.851, support = 4.39, residual support = 106.9: O T HB VAL 47 - QG1 VAL 47 2.12 +/- 0.02 76.234% * 97.0972% (0.85 10.0 10.00 4.39 106.92) = 99.944% kept T HG2 PRO 112 - QG1 VAL 47 11.88 +/- 4.15 2.097% * 0.9797% (0.86 1.0 10.00 0.02 0.02) = 0.028% T HB3 GLU- 75 - QG1 VAL 47 11.99 +/- 3.03 1.065% * 0.7098% (0.62 1.0 10.00 0.02 0.02) = 0.010% T HB3 PRO 35 - QG1 VAL 47 12.83 +/- 2.31 0.532% * 0.5165% (0.45 1.0 10.00 0.02 0.02) = 0.004% HA1 GLY 58 - QG1 VAL 47 7.73 +/- 2.67 7.647% * 0.0275% (0.24 1.0 1.00 0.02 0.02) = 0.003% HG3 GLU- 64 - QG1 VAL 47 9.83 +/- 2.68 1.638% * 0.1051% (0.92 1.0 1.00 0.02 0.02) = 0.002% HG2 PRO 104 - QG1 VAL 47 13.22 +/- 4.05 2.615% * 0.0512% (0.45 1.0 1.00 0.02 0.02) = 0.002% HB2 ASP- 28 - QG1 VAL 47 9.29 +/- 2.21 1.482% * 0.0842% (0.74 1.0 1.00 0.02 0.02) = 0.002% HG2 GLU- 64 - QG1 VAL 47 10.19 +/- 2.93 1.330% * 0.0842% (0.74 1.0 1.00 0.02 0.02) = 0.002% HG2 GLU- 45 - QG1 VAL 47 7.57 +/- 0.93 2.070% * 0.0512% (0.45 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 78 - QG1 VAL 47 15.00 +/- 4.20 0.896% * 0.1043% (0.91 1.0 1.00 0.02 0.02) = 0.001% T HB VAL 87 - QG1 VAL 47 16.64 +/- 3.57 0.258% * 0.1424% (0.12 1.0 10.00 0.02 0.02) = 0.000% HG2 GLN 102 - QG1 VAL 47 10.91 +/- 2.80 1.744% * 0.0142% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB VAL 105 - QG1 VAL 47 15.56 +/- 3.33 0.394% * 0.0325% (0.28 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 3872 (0.89, 0.90, 22.11 ppm): 1 diagonal assignment: QG1 VAL 47 - QG1 VAL 47 (0.90) kept Peak 3873 (0.94, 0.95, 22.08 ppm): 2 diagonal assignments: QG2 VAL 73 - QG2 VAL 73 (0.24) kept QG2 VAL 62 - QG2 VAL 62 (0.23) kept Peak 3874 (1.95, 0.93, 22.15 ppm): 36 chemical-shift based assignments, quality = 0.137, support = 2.22, residual support = 22.0: O T HB VAL 73 - QG2 VAL 73 2.12 +/- 0.01 38.550% * 32.4650% (0.13 10.0 10.00 2.48 29.65) = 73.005% kept T HG2 PRO 112 - QG2 VAL 62 10.14 +/- 5.14 9.141% * 28.7764% (0.13 1.0 10.00 1.89 1.78) = 15.344% kept T HB2 GLU- 75 - QG2 VAL 73 6.63 +/- 1.85 8.121% * 13.3763% (0.21 1.0 10.00 0.52 0.02) = 6.337% kept T HG2 PRO 112 - QG2 VAL 73 9.22 +/- 5.00 3.979% * 22.3140% (0.11 1.0 10.00 1.66 0.63) = 5.180% kept HB3 GLU- 109 - QG2 VAL 73 13.81 +/- 6.24 8.259% * 0.0598% (0.25 1.0 1.00 0.02 0.02) = 0.029% T HG2 PRO 112 - QG1 VAL 47 11.88 +/- 4.15 0.682% * 0.3584% (0.15 1.0 10.00 0.02 0.02) = 0.014% HB ILE 29 - QG1 VAL 47 6.15 +/- 2.53 13.150% * 0.0155% (0.06 1.0 1.00 0.02 0.02) = 0.012% T HB2 GLU- 75 - QG2 VAL 62 12.10 +/- 2.65 0.322% * 0.5769% (0.24 1.0 10.00 0.02 0.02) = 0.011% HB3 LYS+ 55 - QG2 VAL 62 10.75 +/- 3.05 1.824% * 0.0697% (0.29 1.0 1.00 0.02 0.02) = 0.007% HG3 PRO 116 - QG2 VAL 62 13.11 +/- 5.82 1.431% * 0.0740% (0.31 1.0 1.00 0.02 0.02) = 0.006% T HB VAL 73 - QG2 VAL 62 13.35 +/- 3.38 0.263% * 0.3674% (0.15 1.0 10.00 0.02 0.02) = 0.006% HG3 PRO 104 - QG1 VAL 47 13.67 +/- 4.11 2.279% * 0.0365% (0.15 1.0 1.00 0.02 0.02) = 0.005% HG3 PRO 31 - QG2 VAL 62 13.57 +/- 3.63 1.075% * 0.0714% (0.30 1.0 1.00 0.02 0.02) = 0.004% T HB ILE 29 - QG2 VAL 62 10.29 +/- 2.18 0.568% * 0.1322% (0.05 1.0 10.00 0.02 0.02) = 0.004% HG3 PRO 31 - QG1 VAL 47 9.87 +/- 2.25 0.800% * 0.0840% (0.35 1.0 1.00 0.02 0.02) = 0.004% HB3 GLU- 109 - QG2 VAL 62 13.37 +/- 4.65 0.759% * 0.0677% (0.28 1.0 1.00 0.02 0.02) = 0.003% HB3 LYS+ 55 - QG1 VAL 47 10.70 +/- 2.88 0.588% * 0.0819% (0.34 1.0 1.00 0.02 0.02) = 0.003% HB3 GLU- 109 - QG1 VAL 47 14.89 +/- 4.50 0.586% * 0.0796% (0.33 1.0 1.00 0.02 0.02) = 0.003% HB VAL 13 - QG2 VAL 62 19.35 +/- 4.95 0.573% * 0.0728% (0.30 1.0 1.00 0.02 0.02) = 0.002% HG3 PRO 31 - QG2 VAL 73 15.27 +/- 5.30 0.630% * 0.0631% (0.26 1.0 1.00 0.02 0.02) = 0.002% HG3 PRO 116 - QG2 VAL 73 12.02 +/- 3.47 0.592% * 0.0654% (0.27 1.0 1.00 0.02 0.02) = 0.002% HG3 PRO 116 - QG1 VAL 47 14.77 +/- 4.61 0.439% * 0.0870% (0.36 1.0 1.00 0.02 0.02) = 0.002% HB2 GLU- 75 - QG1 VAL 47 11.94 +/- 3.10 0.552% * 0.0678% (0.28 1.0 1.00 0.02 0.02) = 0.002% HB2 PRO 116 - QG2 VAL 62 13.45 +/- 5.74 1.098% * 0.0338% (0.14 1.0 1.00 0.02 0.02) = 0.002% HB VAL 13 - QG2 VAL 73 17.22 +/- 7.07 0.477% * 0.0644% (0.27 1.0 1.00 0.02 0.02) = 0.002% HB2 PRO 116 - QG1 VAL 47 14.92 +/- 5.07 0.650% * 0.0398% (0.17 1.0 1.00 0.02 0.02) = 0.002% T HB ILE 29 - QG2 VAL 73 13.80 +/- 3.24 0.211% * 0.1168% (0.05 1.0 10.00 0.02 0.02) = 0.001% HB2 PRO 116 - QG2 VAL 73 11.98 +/- 3.35 0.542% * 0.0299% (0.12 1.0 1.00 0.02 0.02) = 0.001% HB VAL 13 - QG1 VAL 47 16.80 +/- 3.92 0.178% * 0.0857% (0.36 1.0 1.00 0.02 0.02) = 0.001% HB VAL 73 - QG1 VAL 47 13.60 +/- 2.97 0.346% * 0.0432% (0.18 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 104 - QG2 VAL 62 13.35 +/- 4.34 0.390% * 0.0310% (0.13 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 10 - QG2 VAL 73 17.34 +/- 6.65 0.326% * 0.0299% (0.12 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 10 - QG2 VAL 62 19.59 +/- 5.23 0.221% * 0.0338% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 55 - QG2 VAL 73 16.88 +/- 3.76 0.112% * 0.0616% (0.26 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 10 - QG1 VAL 47 16.95 +/- 4.49 0.130% * 0.0398% (0.17 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - QG2 VAL 73 16.53 +/- 4.20 0.158% * 0.0274% (0.11 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 3875 (0.93, 0.93, 22.15 ppm): 3 diagonal assignments: QG2 VAL 62 - QG2 VAL 62 (0.18) kept QG2 VAL 73 - QG2 VAL 73 (0.12) kept QG1 VAL 47 - QG1 VAL 47 (0.07) kept Peak 3876 (4.35, 0.96, 22.04 ppm): 8 chemical-shift based assignments, quality = 0.0494, support = 3.97, residual support = 30.5: T HB THR 61 - QG2 VAL 62 3.80 +/- 0.58 57.548% * 96.1744% (0.05 10.00 3.99 30.70) = 99.275% kept HA LYS+ 60 - QG2 VAL 62 7.13 +/- 0.94 14.473% * 1.9621% (0.02 1.00 0.85 0.45) = 0.509% kept T HB THR 61 - QG2 VAL 73 14.26 +/- 3.51 5.475% * 1.0884% (0.06 10.00 0.02 0.02) = 0.107% kept HA TRP 51 - QG2 VAL 62 9.04 +/- 2.79 13.289% * 0.4014% (0.03 1.00 0.15 0.02) = 0.096% HA LYS+ 60 - QG2 VAL 73 14.83 +/- 4.77 5.009% * 0.0524% (0.03 1.00 0.02 0.02) = 0.005% HA2 GLY 26 - QG2 VAL 62 13.96 +/- 2.58 1.715% * 0.1231% (0.06 1.00 0.02 0.02) = 0.004% HA2 GLY 26 - QG2 VAL 73 16.57 +/- 4.74 1.225% * 0.1393% (0.07 1.00 0.02 0.02) = 0.003% HA TRP 51 - QG2 VAL 73 16.11 +/- 3.90 1.266% * 0.0589% (0.03 1.00 0.02 0.02) = 0.001% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 3877 (7.07, 0.95, 22.14 ppm): 2 chemical-shift based assignments, quality = 0.188, support = 0.562, residual support = 0.555: QD TYR 83 - QG2 VAL 73 6.66 +/- 1.65 75.761% * 96.6095% (0.19 0.57 0.56) = 98.890% kept QD TYR 83 - QG2 VAL 62 11.42 +/- 2.16 24.239% * 3.3905% (0.19 0.02 0.02) = 1.110% kept Distance limit 5.23 A violated in 10 structures by 1.47 A, kept. Not enough quality. Peak unassigned. Peak 3878 (6.87, 1.32, 21.79 ppm): 4 chemical-shift based assignments, quality = 0.657, support = 2.31, residual support = 9.39: QD PHE 21 - QG2 THR 46 4.34 +/- 1.67 43.371% * 60.1861% (0.79 2.24 9.43) = 60.458% kept HZ PHE 21 - QG2 THR 46 4.14 +/- 1.69 45.838% * 36.7957% (0.44 2.45 9.43) = 39.065% kept HD21 ASN 119 - QG2 THR 46 14.88 +/- 4.99 7.116% * 2.7664% (0.94 0.09 0.02) = 0.456% kept HD22 ASN 15 - QG2 THR 46 14.21 +/- 2.64 3.675% * 0.2518% (0.37 0.02 0.02) = 0.021% Distance limit 4.82 A violated in 0 structures by 0.12 A, kept. Peak 3879 (3.18, 1.42, 21.49 ppm): 10 chemical-shift based assignments, quality = 0.829, support = 1.24, residual support = 2.51: HB3 PHE 34 - QG2 THR 38 4.16 +/- 2.30 47.860% * 46.4263% (0.81 1.24 2.35) = 69.583% kept HB3 PHE 34 - HD3 LYS+ 44 10.53 +/- 3.21 18.887% * 50.8659% (0.88 1.25 2.93) = 30.085% kept HD3 ARG+ 84 - QG2 THR 38 11.26 +/- 4.42 5.363% * 0.8329% (0.90 0.02 0.02) = 0.140% kept HA1 GLY 58 - HD3 LYS+ 44 12.47 +/- 3.65 10.054% * 0.1821% (0.20 0.02 0.02) = 0.057% HD3 ARG+ 84 - HD3 LYS+ 44 15.07 +/- 4.76 1.780% * 0.9023% (0.98 0.02 0.02) = 0.050% HD2 ARG+ 53 - HD3 LYS+ 44 15.41 +/- 4.56 6.733% * 0.2013% (0.22 0.02 0.02) = 0.042% HA1 GLY 58 - QG2 THR 38 13.75 +/- 2.80 2.759% * 0.1681% (0.18 0.02 0.02) = 0.015% HD2 ARG+ 53 - QG2 THR 38 15.21 +/- 4.12 1.770% * 0.1858% (0.20 0.02 0.02) = 0.010% HB3 HIS+ 98 - HD3 LYS+ 44 14.64 +/- 4.39 2.617% * 0.1224% (0.13 0.02 0.02) = 0.010% HB3 HIS+ 98 - QG2 THR 38 12.82 +/- 2.63 2.177% * 0.1130% (0.12 0.02 0.02) = 0.008% Distance limit 5.31 A violated in 0 structures by 0.12 A, kept. Peak 3880 (2.87, 3.82, 62.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3881 (1.58, 3.82, 62.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3882 (4.49, 4.18, 62.74 ppm): 28 chemical-shift based assignments, quality = 0.471, support = 0.856, residual support = 1.42: HA ILE 100 - HB3 SER 49 9.74 +/- 4.83 13.350% * 28.8363% (0.36 1.19 2.57) = 36.061% kept HA GLN 102 - HB3 SER 49 10.23 +/- 5.89 12.155% * 25.4828% (0.36 1.05 1.69) = 29.017% kept HA SER 77 - HA VAL 73 8.82 +/- 2.34 11.173% * 20.3081% (0.71 0.42 0.02) = 21.255% kept HA CYS 123 - HA VAL 73 10.09 +/- 2.14 9.079% * 12.9305% (0.71 0.27 0.02) = 10.997% kept HA LYS+ 32 - HA VAL 73 18.02 +/- 5.68 3.802% * 0.9378% (0.69 0.02 0.02) = 0.334% kept HA SER 77 - HA VAL 105 20.16 +/- 7.26 5.607% * 0.6043% (0.45 0.02 0.02) = 0.317% kept HA GLN 102 - HA VAL 105 8.68 +/- 1.03 9.464% * 0.3444% (0.25 0.02 0.02) = 0.305% kept HB THR 79 - HA VAL 73 12.86 +/- 2.65 3.739% * 0.6342% (0.47 0.02 0.02) = 0.222% kept HA SER 77 - HB3 SER 49 18.23 +/- 4.44 2.520% * 0.8476% (0.62 0.02 0.02) = 0.200% kept HA CYS 123 - HB3 SER 49 20.57 +/- 5.31 1.882% * 0.8476% (0.62 0.02 0.02) = 0.149% kept HA LYS+ 32 - HB3 SER 49 16.54 +/- 2.51 1.573% * 0.8235% (0.61 0.02 0.02) = 0.121% kept HB THR 79 - HB3 SER 49 19.17 +/- 5.10 2.214% * 0.5569% (0.41 0.02 0.02) = 0.116% kept HA ILE 100 - HA VAL 105 12.77 +/- 2.02 3.484% * 0.3444% (0.25 0.02 0.02) = 0.112% kept HA CYS 123 - HA VAL 105 19.96 +/- 6.52 1.971% * 0.6043% (0.45 0.02 0.02) = 0.112% kept HA MET 126 - HA VAL 73 15.92 +/- 2.65 1.339% * 0.7593% (0.56 0.02 0.02) = 0.095% HA GLN 102 - HA VAL 73 18.60 +/- 5.52 1.509% * 0.5501% (0.41 0.02 0.02) = 0.078% HA ILE 100 - HA VAL 73 17.54 +/- 4.92 1.504% * 0.5501% (0.41 0.02 0.02) = 0.077% HA LYS+ 32 - HA VAL 87 17.07 +/- 6.25 2.373% * 0.3343% (0.25 0.02 0.02) = 0.074% HA SER 77 - HA VAL 87 17.27 +/- 3.19 2.243% * 0.3441% (0.25 0.02 0.02) = 0.072% HB THR 79 - HA VAL 87 15.34 +/- 3.79 3.027% * 0.2261% (0.17 0.02 0.02) = 0.064% HA CYS 123 - HA VAL 87 20.70 +/- 6.12 1.849% * 0.3441% (0.25 0.02 0.02) = 0.060% HA MET 126 - HA VAL 105 23.76 +/- 7.51 0.984% * 0.4753% (0.35 0.02 0.02) = 0.044% HA MET 126 - HB3 SER 49 26.58 +/- 6.16 0.579% * 0.6668% (0.49 0.02 0.02) = 0.036% HB THR 79 - HA VAL 105 22.69 +/- 6.12 0.697% * 0.3970% (0.29 0.02 0.02) = 0.026% HA LYS+ 32 - HA VAL 105 23.87 +/- 4.26 0.424% * 0.5870% (0.43 0.02 0.02) = 0.023% HA MET 126 - HA VAL 87 27.08 +/- 6.77 0.656% * 0.2707% (0.20 0.02 0.02) = 0.017% HA ILE 100 - HA VAL 87 23.10 +/- 3.58 0.476% * 0.1961% (0.14 0.02 0.02) = 0.009% HA GLN 102 - HA VAL 87 25.86 +/- 4.12 0.329% * 0.1961% (0.14 0.02 0.02) = 0.006% Distance limit 4.66 A violated in 4 structures by 0.66 A, kept. Peak 3883 (4.18, 4.18, 62.74 ppm): 4 diagonal assignments: HA VAL 73 - HA VAL 73 (0.77) kept HB3 SER 49 - HB3 SER 49 (0.61) kept HA VAL 105 - HA VAL 105 (0.27) kept HA VAL 87 - HA VAL 87 (0.06) kept Peak 3884 (1.98, 4.38, 63.05 ppm): 39 chemical-shift based assignments, quality = 0.247, support = 4.79, residual support = 48.8: O HG3 PRO 104 - HA PRO 104 3.96 +/- 0.03 16.857% * 47.4163% (0.33 10.0 1.00 4.85 52.46) = 52.049% kept O HG2 PRO 112 - HA PRO 112 3.92 +/- 0.04 17.376% * 26.0887% (0.18 10.0 1.00 5.80 46.62) = 29.518% kept O HG3 PRO 112 - HA PRO 112 3.94 +/- 0.04 17.198% * 14.6540% (0.10 10.0 1.00 3.30 46.62) = 16.411% kept T HB3 GLU- 75 - HA THR 95 14.30 +/- 5.09 1.676% * 5.8488% (0.09 1.0 10.00 0.92 1.12) = 0.638% kept HB2 GLU- 18 - HA THR 95 6.86 +/- 1.74 6.989% * 1.3584% (0.14 1.0 1.00 1.37 1.88) = 0.618% kept T HB3 GLU- 75 - HA PRO 112 11.49 +/- 5.27 2.558% * 2.8935% (0.06 1.0 10.00 0.68 4.95) = 0.482% kept HB VAL 73 - HA THR 95 17.58 +/- 7.70 4.282% * 0.7956% (0.36 1.0 1.00 0.31 0.02) = 0.222% kept HB VAL 73 - HA PRO 112 12.62 +/- 5.38 6.890% * 0.0341% (0.24 1.0 1.00 0.02 0.63) = 0.015% HB2 LYS+ 108 - HA THR 95 21.88 +/- 6.12 1.535% * 0.0791% (0.56 1.0 1.00 0.02 0.02) = 0.008% HB2 LYS+ 108 - HA PRO 112 11.07 +/- 2.35 1.875% * 0.0526% (0.37 1.0 1.00 0.02 0.02) = 0.006% HB2 LYS+ 108 - HA PRO 104 11.53 +/- 1.61 0.836% * 0.0652% (0.46 1.0 1.00 0.02 0.02) = 0.004% T HB3 GLU- 75 - HA PRO 104 18.04 +/- 5.16 0.484% * 0.1048% (0.07 1.0 10.00 0.02 0.02) = 0.003% HG3 PRO 104 - HA PRO 112 16.31 +/- 4.46 0.865% * 0.0383% (0.27 1.0 1.00 0.02 0.02) = 0.002% HB3 MET 118 - HA THR 95 19.77 +/- 7.78 1.195% * 0.0270% (0.19 1.0 1.00 0.02 0.02) = 0.002% HB VAL 13 - HA PRO 112 22.79 +/- 8.09 3.183% * 0.0092% (0.06 1.0 1.00 0.02 0.02) = 0.002% HB3 GLU- 109 - HA PRO 112 9.19 +/- 1.55 2.205% * 0.0131% (0.09 1.0 1.00 0.02 0.02) = 0.002% HG2 PRO 86 - HA THR 95 15.60 +/- 4.00 0.829% * 0.0326% (0.23 1.0 1.00 0.02 0.02) = 0.002% HG3 PRO 116 - HA PRO 112 8.87 +/- 1.75 3.158% * 0.0081% (0.06 1.0 1.00 0.02 0.02) = 0.002% HG2 PRO 112 - HA THR 95 17.72 +/- 4.98 0.596% * 0.0392% (0.28 1.0 1.00 0.02 0.02) = 0.002% HB VAL 73 - HA PRO 104 19.65 +/- 5.83 0.510% * 0.0422% (0.30 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 109 - HA PRO 104 13.02 +/- 3.32 1.080% * 0.0163% (0.11 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 109 - HA THR 95 21.23 +/- 6.83 0.864% * 0.0198% (0.14 1.0 1.00 0.02 0.02) = 0.001% HB2 HIS+ 14 - HA PRO 112 21.87 +/- 7.66 0.945% * 0.0180% (0.13 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 112 - HA PRO 104 15.43 +/- 3.71 0.505% * 0.0323% (0.23 1.0 1.00 0.02 0.02) = 0.001% HB2 HIS+ 14 - HA THR 95 13.49 +/- 2.35 0.582% * 0.0270% (0.19 1.0 1.00 0.02 0.02) = 0.001% HB3 MET 118 - HA PRO 112 12.96 +/- 2.68 0.755% * 0.0180% (0.13 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 112 - HA THR 95 17.73 +/- 5.04 0.589% * 0.0220% (0.15 1.0 1.00 0.02 0.02) = 0.001% HB VAL 13 - HA THR 95 13.49 +/- 3.09 0.762% * 0.0139% (0.10 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 112 - HA PRO 104 15.51 +/- 3.66 0.527% * 0.0182% (0.13 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 116 - HA THR 95 19.88 +/- 7.15 0.697% * 0.0122% (0.09 1.0 1.00 0.02 0.02) = 0.001% HB3 MET 118 - HA PRO 104 23.36 +/- 5.58 0.381% * 0.0223% (0.16 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 104 - HA THR 95 22.79 +/- 3.42 0.116% * 0.0575% (0.40 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 18 - HA PRO 112 18.39 +/- 4.57 0.372% * 0.0131% (0.09 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 86 - HA PRO 112 20.80 +/- 4.55 0.208% * 0.0217% (0.15 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 86 - HA PRO 104 25.88 +/- 5.42 0.103% * 0.0268% (0.19 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 116 - HA PRO 104 20.72 +/- 4.48 0.215% * 0.0101% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 18 - HA PRO 104 23.34 +/- 3.32 0.108% * 0.0163% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB2 HIS+ 14 - HA PRO 104 29.42 +/- 4.14 0.050% * 0.0223% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB VAL 13 - HA PRO 104 30.21 +/- 4.05 0.046% * 0.0114% (0.08 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 3885 (1.84, 4.38, 63.05 ppm): 33 chemical-shift based assignments, quality = 0.264, support = 5.4, residual support = 51.7: O T HB2 PRO 104 - HA PRO 104 2.65 +/- 0.17 47.732% * 70.6043% (0.28 10.0 10.00 5.41 52.46) = 92.362% kept O HG2 PRO 112 - HA PRO 112 3.92 +/- 0.04 15.075% * 14.6007% (0.06 10.0 1.00 5.80 46.62) = 6.032% kept HB VAL 94 - HA THR 95 5.31 +/- 0.38 6.388% * 8.5506% (0.21 1.0 1.00 3.23 25.95) = 1.497% kept T HB2 PRO 59 - HA PRO 112 16.80 +/- 6.41 1.055% * 0.8888% (0.35 1.0 10.00 0.02 0.02) = 0.026% HD3 LYS+ 117 - HA THR 95 20.63 +/- 8.96 8.664% * 0.0743% (0.29 1.0 1.00 0.02 0.02) = 0.018% T HB2 PRO 59 - HA PRO 104 17.57 +/- 4.69 0.482% * 1.1012% (0.43 1.0 10.00 0.02 0.02) = 0.015% T HB2 PRO 104 - HA PRO 112 16.28 +/- 3.77 0.479% * 0.5699% (0.22 1.0 10.00 0.02 0.02) = 0.007% T HB2 PRO 59 - HA THR 95 20.54 +/- 3.98 0.181% * 1.3365% (0.53 1.0 10.00 0.02 0.02) = 0.007% HB2 LYS+ 66 - HA THR 95 17.38 +/- 5.61 1.492% * 0.1363% (0.54 1.0 1.00 0.02 0.02) = 0.006% HB2 LYS+ 66 - HA PRO 112 11.99 +/- 3.79 1.582% * 0.0907% (0.36 1.0 1.00 0.02 0.02) = 0.004% T HB2 PRO 104 - HA THR 95 22.93 +/- 4.22 0.139% * 0.8569% (0.34 1.0 10.00 0.02 0.02) = 0.003% HB2 LYS+ 66 - HA PRO 104 16.44 +/- 5.57 1.047% * 0.1123% (0.44 1.0 1.00 0.02 0.02) = 0.003% HB3 LYS+ 60 - HA PRO 112 16.60 +/- 6.40 1.522% * 0.0645% (0.25 1.0 1.00 0.02 0.02) = 0.003% HG3 LYS+ 108 - HA PRO 112 10.79 +/- 2.34 1.915% * 0.0457% (0.18 1.0 1.00 0.02 0.02) = 0.002% HB3 LYS+ 72 - HA PRO 112 13.57 +/- 5.50 1.239% * 0.0608% (0.24 1.0 1.00 0.02 0.02) = 0.002% HG3 LYS+ 108 - HA THR 95 22.00 +/- 5.89 0.789% * 0.0688% (0.27 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 108 - HA PRO 104 12.24 +/- 2.30 0.922% * 0.0567% (0.22 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 117 - HA PRO 112 13.64 +/- 2.66 0.779% * 0.0494% (0.19 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 72 - HA THR 95 21.13 +/- 7.31 0.796% * 0.0482% (0.19 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 72 - HA THR 95 20.20 +/- 6.69 0.405% * 0.0914% (0.36 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 72 - HA PRO 104 20.07 +/- 6.19 0.464% * 0.0753% (0.30 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 109 - HA PRO 104 13.03 +/- 3.68 1.190% * 0.0290% (0.11 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 72 - HA PRO 112 14.11 +/- 5.96 1.033% * 0.0320% (0.13 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 109 - HA PRO 112 9.69 +/- 1.23 1.323% * 0.0234% (0.09 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 60 - HA PRO 104 16.97 +/- 5.09 0.349% * 0.0800% (0.32 1.0 1.00 0.02 0.02) = 0.001% HB VAL 94 - HA PRO 112 18.86 +/- 6.16 0.651% * 0.0353% (0.14 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 60 - HA THR 95 20.72 +/- 3.62 0.179% * 0.0970% (0.38 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 117 - HA PRO 104 23.67 +/- 6.17 0.259% * 0.0612% (0.24 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 72 - HA PRO 104 20.96 +/- 5.84 0.398% * 0.0397% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 109 - HA THR 95 21.76 +/- 6.81 0.437% * 0.0352% (0.14 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HA THR 95 17.72 +/- 4.98 0.525% * 0.0220% (0.09 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HA PRO 104 15.43 +/- 3.71 0.417% * 0.0181% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB VAL 94 - HA PRO 104 24.07 +/- 3.95 0.093% * 0.0437% (0.17 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 3886 (0.10, 1.31, 22.14 ppm): 1 chemical-shift based assignment, quality = 0.128, support = 3.84, residual support = 25.6: QG2 VAL 47 - QG2 THR 46 3.26 +/- 0.92 100.000% *100.0000% (0.13 3.84 25.55) = 100.000% kept Distance limit 5.09 A violated in 0 structures by 0.01 A, kept. Peaks: selected : 1897 with diagonal assignment : 212 without assignment possibility : 381 with one assignment possibility : 53 with multiple assignment possibilities : 1251 with given assignment possibilities : 0 with unique volume contribution : 399 with multiple volume contributions : 905 eliminated by violation filter : 100 Peaks: selected : 1897 without assignment : 563 with assignment : 1334 with unique assignment : 534 with multiple assignment : 800 with reference assignment : 0 with identical reference assignment : 0 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 1334 Atoms with eliminated volume contribution > 2.5: HA ASN 15 4.0 HG LEU 17 3.3 HE3 LYS+ 20 2.5 HA LEU 23 2.7 QD1 LEU 23 3.0 QB ALA 33 4.0 HB3 PRO 35 5.8 QG2 VAL 40 2.7 HD3 ARG+ 53 3.2 HA1 GLY 58 6.0 HG2 PRO 59 5.4 HD3 LYS+ 60 3.0 QD2 LEU 67 3.5 HB2 GLU- 75 2.5 HB3 GLU- 75 3.1 HA ASN 76 3.2 HG3 ARG+ 84 4.1 QD2 LEU 90 3.0 QB ALA 91 2.5 QG2 THR 96 6.1 QG1 VAL 99 3.9 QD1 ILE 100 3.0 HG2 PRO 112 3.6 HD2 PRO 112 2.7 HG3 LYS+ 113 6.4 HE3 LYS+ 113 3.0 QG2 VAL 125 4.2 HB3 MET 126 3.7 Peak 2 (7.92, 7.88, 143.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3 (4.80, 7.84, 143.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 4 (4.79, 7.77, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 5 (4.81, 7.66, 143.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 6 (4.79, 7.41, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 7 (4.80, 7.34, 143.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 8 (4.80, 7.20, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 9 (4.81, 7.15, 143.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 10 (4.81, 7.08, 143.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 11 (4.81, 7.03, 143.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 12 (4.80, 6.94, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 13 (4.80, 6.89, 143.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 14 (4.80, 6.82, 143.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 15 (4.79, 6.75, 143.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 16 (4.80, 6.71, 143.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 17 (4.79, 6.65, 143.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 18 (4.81, 6.61, 143.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 19 (4.81, 6.52, 143.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 20 (4.81, 6.40, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 21 (4.81, 6.32, 143.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 22 (4.81, 6.24, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 23 (4.81, 6.18, 143.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 24 (4.80, 6.01, 143.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 25 (4.80, 5.96, 143.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 26 (4.81, 5.83, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 27 (4.81, 5.79, 143.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 28 (4.81, 5.73, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 29 (4.81, 5.65, 143.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 30 (4.81, 5.52, 143.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 31 (4.81, 5.47, 143.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 32 (4.81, 5.39, 143.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 33 (4.81, 5.32, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 34 (4.81, 5.12, 143.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 35 (4.74, 13.02, 143.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 36 (4.75, 12.95, 143.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 37 (4.75, 12.89, 143.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 38 (4.76, 12.72, 143.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 39 (4.68, 5.69, 143.38 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 40 (4.62, 5.13, 143.50 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 41 (-0.72, 5.12, 143.35 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 42 (-0.77, 5.16, 143.35 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 43 (2.98, 13.02, 141.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 44 (2.98, 12.94, 141.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 45 (2.97, 12.84, 141.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 46 (2.98, 12.76, 141.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 47 (2.98, 12.58, 141.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 48 (2.98, 12.49, 141.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 49 (2.98, 12.37, 141.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 50 (2.98, 12.26, 141.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 51 (2.97, 12.11, 141.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 52 (2.98, 12.06, 141.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 53 (2.98, 12.00, 141.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 54 (2.99, 11.73, 141.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 55 (2.98, 11.67, 141.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 56 (2.98, 11.56, 141.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 57 (2.99, 10.76, 141.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 58 (2.99, 10.04, 141.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 59 (2.99, 9.53, 141.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 60 (2.99, 7.66, 141.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 61 (2.98, 6.93, 141.61 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 62 (2.98, 6.87, 141.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 63 (2.98, 6.79, 141.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 64 (2.99, 6.68, 141.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 65 (2.98, 6.61, 141.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 66 (2.98, 6.53, 141.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 67 (2.98, 6.46, 141.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 68 (2.99, 6.40, 141.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 69 (2.98, 6.29, 141.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 70 (2.99, 6.20, 141.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 71 (2.99, 6.08, 141.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 72 (2.98, 6.01, 141.71 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 73 (2.98, 5.93, 141.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 74 (2.98, 5.87, 141.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 75 (2.98, 5.81, 141.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 76 (2.98, 5.70, 141.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 77 (2.98, 5.63, 141.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 78 (2.98, 5.53, 141.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 79 (2.98, 5.50, 141.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 80 (2.98, 5.42, 141.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 81 (2.98, 5.36, 141.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 82 (2.98, 5.29, 141.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 83 (2.98, 5.24, 141.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 84 (2.98, 5.21, 141.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 85 (2.98, 5.12, 141.71 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 86 (2.97, 12.33, 141.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 87 (7.92, 7.88, 140.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 116 (0.71, 7.67, 138.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 256 (3.44, 7.05, 133.69 ppm): 6 chemical-shift based assignments, quality = 0.546, support = 1.65, residual support = 4.51: T HA VAL 80 - QD TYR 83 3.37 +/- 0.79 71.235% * 94.9265% (0.55 10.00 1.66 4.54) = 99.262% kept HA VAL 40 - QD TYR 83 10.72 +/- 3.73 10.578% * 4.5972% (0.58 1.00 0.75 1.14) = 0.714% kept HA VAL 62 - QD TYR 83 14.32 +/- 3.61 2.945% * 0.1981% (0.95 1.00 0.02 0.02) = 0.009% HD3 PRO 31 - QD TYR 83 12.84 +/- 3.87 8.840% * 0.0562% (0.27 1.00 0.02 0.02) = 0.007% HA ILE 48 - QD TYR 83 14.29 +/- 3.23 2.321% * 0.1866% (0.89 1.00 0.02 0.02) = 0.006% HA1 GLY 71 - QD TYR 83 11.17 +/- 2.23 4.080% * 0.0354% (0.17 1.00 0.02 0.02) = 0.002% Distance limit 4.37 A violated in 0 structures by 0.03 A, kept. Peak 259 (7.68, 7.05, 133.65 ppm): 1 chemical-shift based assignment, quality = 0.717, support = 5.55, residual support = 70.3: * HN TYR 83 - QD TYR 83 2.73 +/- 0.90 100.000% *100.0000% (0.72 5.55 70.31) = 100.000% kept Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 272 (4.67, 7.06, 133.71 ppm): 4 chemical-shift based assignments, quality = 0.926, support = 4.55, residual support = 70.2: * HA TYR 83 - QD TYR 83 2.78 +/- 0.54 64.116% * 99.2400% (0.93 4.56 70.31) = 99.881% kept HA LYS+ 120 - QD TYR 83 8.30 +/- 2.88 17.518% * 0.2817% (0.60 0.02 0.02) = 0.077% HA ASN 89 - QD TYR 83 11.93 +/- 3.62 3.888% * 0.4020% (0.86 0.02 0.02) = 0.025% HA GLN 16 - QD TYR 83 13.09 +/- 5.06 14.478% * 0.0763% (0.16 0.02 0.02) = 0.017% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 273 (3.35, 7.06, 133.69 ppm): 1 chemical-shift based assignment, quality = 0.945, support = 3.69, residual support = 70.3: O T HB3 TYR 83 - QD TYR 83 2.45 +/- 0.15 100.000% *100.0000% (0.95 10.0 10.00 3.69 70.31) = 100.000% kept Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 274 (7.33, 7.32, 133.43 ppm): 1 diagonal assignment: * QD PHE 34 - QD PHE 34 (0.75) kept Peak 280 (7.05, 7.05, 133.60 ppm): 1 diagonal assignment: * QD TYR 83 - QD TYR 83 (0.94) kept Peak 286 (3.16, 7.32, 133.39 ppm): 5 chemical-shift based assignments, quality = 0.862, support = 3.6, residual support = 46.4: O T HB3 PHE 34 - QD PHE 34 2.46 +/- 0.18 93.297% * 99.5255% (0.86 10.0 10.00 3.61 46.42) = 99.993% kept HD3 ARG+ 84 - QD PHE 34 11.65 +/- 4.22 3.601% * 0.0650% (0.56 1.0 1.00 0.02 0.02) = 0.003% T HA1 GLY 58 - QD PHE 34 13.98 +/- 2.48 0.819% * 0.2523% (0.22 1.0 10.00 0.02 0.02) = 0.002% HD2 ARG+ 53 - QD PHE 34 15.75 +/- 3.79 1.034% * 0.0877% (0.76 1.0 1.00 0.02 0.02) = 0.001% HB3 HIS+ 98 - QD PHE 34 11.57 +/- 1.68 1.249% * 0.0696% (0.60 1.0 1.00 0.02 0.02) = 0.001% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 288 (2.61, 7.32, 133.37 ppm): 6 chemical-shift based assignments, quality = 0.969, support = 3.46, residual support = 46.1: * O T HB2 PHE 34 - QD PHE 34 2.56 +/- 0.15 90.920% * 89.2931% (0.97 10.0 10.00 3.47 46.42) = 99.374% kept HE2 LYS+ 20 - QD PHE 34 7.58 +/- 1.41 5.214% * 9.6587% (0.81 1.0 1.00 2.58 0.93) = 0.616% kept T HA1 GLY 58 - QD PHE 34 13.98 +/- 2.48 0.724% * 0.8905% (0.97 1.0 10.00 0.02 0.02) = 0.008% HG2 MET 118 - QD PHE 34 16.04 +/- 4.75 1.232% * 0.0864% (0.94 1.0 1.00 0.02 0.02) = 0.001% HB2 ASP- 25 - QD PHE 34 16.75 +/- 2.31 0.455% * 0.0579% (0.63 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - QD PHE 34 14.39 +/- 2.93 1.455% * 0.0135% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 289 (1.57, 7.32, 133.45 ppm): 11 chemical-shift based assignments, quality = 0.782, support = 4.63, residual support = 47.7: T HB ILE 19 - QD PHE 34 3.45 +/- 0.95 25.532% * 56.0512% (0.96 10.00 4.85 54.64) = 62.930% kept T HB3 LYS+ 32 - QD PHE 34 3.96 +/- 0.80 20.840% * 32.0170% (0.55 10.00 4.46 36.83) = 29.341% kept T HD3 LYS+ 32 - QD PHE 34 4.49 +/- 1.07 17.506% * 8.7256% (0.15 10.00 3.86 36.83) = 6.717% kept HG LEU 17 - QD PHE 34 7.42 +/- 2.04 6.656% * 1.7015% (0.95 1.00 0.61 1.75) = 0.498% kept QB ALA 42 - QD PHE 34 5.66 +/- 2.10 16.738% * 0.5177% (0.63 1.00 0.28 0.02) = 0.381% kept T HB3 LEU 90 - QD PHE 34 11.09 +/- 3.38 8.297% * 0.3202% (0.55 10.00 0.02 0.02) = 0.117% kept T HD3 LYS+ 60 - QD PHE 34 15.87 +/- 3.13 0.436% * 0.5350% (0.92 10.00 0.02 0.02) = 0.010% HG12 ILE 29 - QD PHE 34 9.78 +/- 1.57 1.488% * 0.0366% (0.63 1.00 0.02 0.02) = 0.002% HD3 LYS+ 81 - QD PHE 34 15.13 +/- 5.40 0.729% * 0.0507% (0.87 1.00 0.02 0.02) = 0.002% HG13 ILE 29 - QD PHE 34 10.05 +/- 1.56 1.303% * 0.0254% (0.43 1.00 0.02 0.02) = 0.001% QG2 THR 24 - QD PHE 34 14.25 +/- 1.28 0.474% * 0.0193% (0.33 1.00 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 290 (1.41, 7.32, 133.40 ppm): 12 chemical-shift based assignments, quality = 0.794, support = 1.75, residual support = 2.48: HD3 LYS+ 44 - QD PHE 34 8.70 +/- 2.83 18.575% * 51.5876% (0.89 2.38 2.93) = 48.580% kept QG2 THR 38 - QD PHE 34 3.59 +/- 2.21 42.948% * 19.6971% (0.72 1.12 2.35) = 42.887% kept HD3 LYS+ 20 - QD PHE 34 8.39 +/- 1.39 5.100% * 21.5440% (0.45 1.99 0.93) = 5.570% kept QB ALA 37 - QD PHE 34 6.80 +/- 1.25 10.831% * 4.6718% (0.96 0.20 0.02) = 2.565% kept QB ALA 93 - QD PHE 34 7.75 +/- 2.21 9.833% * 0.3868% (0.80 0.02 0.02) = 0.193% kept QB ALA 91 - QD PHE 34 9.09 +/- 2.66 5.309% * 0.3868% (0.80 0.02 0.02) = 0.104% kept HG LEU 67 - QD PHE 34 13.70 +/- 3.24 1.568% * 0.4034% (0.83 0.02 0.02) = 0.032% HD3 LYS+ 113 - QD PHE 34 17.24 +/- 3.64 1.621% * 0.2930% (0.60 0.02 0.02) = 0.024% HG3 LYS+ 113 - QD PHE 34 17.08 +/- 3.49 1.146% * 0.2351% (0.48 0.02 0.02) = 0.014% HG LEU 90 - QD PHE 34 11.27 +/- 3.58 1.937% * 0.1343% (0.28 0.02 0.02) = 0.013% HG3 LYS+ 55 - QD PHE 34 16.08 +/- 2.85 0.764% * 0.2735% (0.56 0.02 0.02) = 0.011% HG13 ILE 100 - QD PHE 34 15.82 +/- 1.86 0.367% * 0.3868% (0.80 0.02 0.02) = 0.007% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 291 (0.69, 7.32, 133.42 ppm): 8 chemical-shift based assignments, quality = 0.997, support = 6.32, residual support = 54.6: T QD1 ILE 19 - QD PHE 34 2.66 +/- 0.85 45.070% * 83.5264% (1.00 10.00 6.63 54.64) = 89.247% kept HG12 ILE 19 - QD PHE 34 3.80 +/- 1.35 29.421% * 15.3120% (0.98 1.00 3.74 54.64) = 10.680% kept T QG2 ILE 48 - QD PHE 34 10.14 +/- 2.06 1.776% * 0.8314% (1.00 10.00 0.02 0.02) = 0.035% QG2 VAL 94 - QD PHE 34 6.61 +/- 1.83 12.888% * 0.0828% (0.99 1.00 0.02 0.02) = 0.025% QG2 THR 96 - QD PHE 34 7.98 +/- 1.83 8.678% * 0.0439% (0.53 1.00 0.02 0.02) = 0.009% QG2 ILE 68 - QD PHE 34 13.54 +/- 3.91 0.670% * 0.0828% (0.99 1.00 0.02 0.02) = 0.001% QG2 ILE 101 - QD PHE 34 12.24 +/- 2.01 0.589% * 0.0733% (0.88 1.00 0.02 0.02) = 0.001% QG1 VAL 62 - QD PHE 34 11.89 +/- 2.11 0.908% * 0.0473% (0.57 1.00 0.02 0.02) = 0.001% Distance limit 4.10 A violated in 0 structures by 0.02 A, kept. Peak 295 (8.92, 6.88, 131.84 ppm): 4 chemical-shift based assignments, quality = 0.28, support = 4.47, residual support = 39.7: * HN PHE 21 - QD PHE 21 2.98 +/- 0.65 61.778% * 68.7366% (0.31 4.67 47.39) = 81.161% kept HN ARG+ 22 - QD PHE 21 4.18 +/- 0.52 32.461% * 30.2874% (0.17 3.63 6.57) = 18.791% kept HN GLN 102 - QD PHE 21 10.40 +/- 1.99 2.323% * 0.7636% (0.79 0.02 0.02) = 0.034% HN THR 96 - QD PHE 21 8.71 +/- 1.76 3.438% * 0.2123% (0.22 0.02 0.02) = 0.014% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 297 (7.02, 6.88, 131.81 ppm): 1 chemical-shift based assignment, quality = 0.441, support = 2.84, residual support = 47.4: O T QE PHE 21 - QD PHE 21 2.23 +/- 0.00 100.000% *100.0000% (0.44 10.0 10.00 2.84 47.39) = 100.000% kept Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 298 (6.89, 6.88, 131.83 ppm): 1 diagonal assignment: * QD PHE 21 - QD PHE 21 (0.98) kept Peak 299 (2.96, 6.88, 131.80 ppm): 5 chemical-shift based assignments, quality = 0.645, support = 3.9, residual support = 47.2: O T HB2 PHE 21 - QD PHE 21 2.49 +/- 0.13 89.354% * 95.7590% (0.65 10.0 10.00 3.91 47.39) = 99.626% kept HA1 GLY 58 - QD PHE 21 8.08 +/- 2.09 7.768% * 4.1196% (0.52 1.0 1.00 1.06 0.56) = 0.373% kept HE2 LYS+ 117 - QD PHE 21 16.82 +/- 6.03 1.002% * 0.0476% (0.32 1.0 1.00 0.02 0.02) = 0.001% HE3 LYS+ 55 - QD PHE 21 12.88 +/- 2.78 1.384% * 0.0215% (0.15 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 113 - QD PHE 21 16.39 +/- 3.36 0.492% * 0.0523% (0.35 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 300 (2.76, 6.88, 131.84 ppm): 4 chemical-shift based assignments, quality = 0.713, support = 3.38, residual support = 15.8: HE3 LYS+ 20 - QD PHE 21 4.09 +/- 1.05 66.349% * 71.1339% (0.69 1.00 3.68 17.77) = 88.283% kept HA1 GLY 58 - QD PHE 21 8.08 +/- 2.09 22.301% * 27.5976% (0.93 1.00 1.06 0.56) = 11.512% kept T HB2 ASN 119 - QD PHE 21 14.18 +/- 3.78 9.601% * 1.1123% (0.20 10.00 0.02 0.02) = 0.200% kept HB3 ASP- 115 - QD PHE 21 15.06 +/- 3.41 1.749% * 0.1563% (0.28 1.00 0.02 0.02) = 0.005% Distance limit 4.41 A violated in 0 structures by 0.03 A, kept. Peak 301 (1.94, 6.89, 131.81 ppm): 15 chemical-shift based assignments, quality = 0.706, support = 4.73, residual support = 46.0: T HB ILE 29 - QD PHE 21 3.49 +/- 0.99 52.542% * 75.4497% (0.72 10.00 4.96 48.72) = 94.361% kept T HB2 LEU 23 - QD PHE 21 7.26 +/- 0.81 9.959% * 23.0269% (0.52 10.00 0.84 1.04) = 5.459% kept HG3 PRO 31 - QD PHE 21 8.20 +/- 1.27 6.734% * 0.8564% (0.75 1.00 0.22 0.02) = 0.137% kept HB2 GLU- 75 - QD PHE 21 10.70 +/- 3.22 5.081% * 0.0983% (0.93 1.00 0.02 0.02) = 0.012% HB3 LYS+ 55 - QD PHE 21 10.88 +/- 1.98 3.524% * 0.0832% (0.79 1.00 0.02 0.02) = 0.007% HB2 PRO 116 - QD PHE 21 15.30 +/- 4.78 1.973% * 0.1018% (0.97 1.00 0.02 0.02) = 0.005% HB3 GLU- 56 - QD PHE 21 12.53 +/- 2.66 3.969% * 0.0506% (0.48 1.00 0.02 0.02) = 0.005% HB2 GLU- 10 - QD PHE 21 16.10 +/- 3.58 1.261% * 0.1018% (0.97 1.00 0.02 0.02) = 0.003% HG2 PRO 112 - QD PHE 21 12.05 +/- 2.48 2.748% * 0.0375% (0.36 1.00 0.02 0.02) = 0.002% HG3 PRO 116 - QD PHE 21 15.26 +/- 4.27 2.055% * 0.0466% (0.44 1.00 0.02 0.02) = 0.002% HB2 PRO 112 - QD PHE 21 12.74 +/- 2.74 2.755% * 0.0275% (0.26 1.00 0.02 0.02) = 0.002% HD3 LYS+ 63 - QD PHE 21 13.26 +/- 2.19 2.368% * 0.0289% (0.27 1.00 0.02 0.02) = 0.002% HB3 GLU- 109 - QD PHE 21 15.46 +/- 4.49 1.797% * 0.0321% (0.30 1.00 0.02 0.02) = 0.001% HB VAL 13 - QD PHE 21 15.72 +/- 2.77 1.202% * 0.0427% (0.41 1.00 0.02 0.02) = 0.001% HB3 GLN 102 - QD PHE 21 12.29 +/- 1.75 2.032% * 0.0160% (0.15 1.00 0.02 0.02) = 0.001% Distance limit 4.54 A violated in 0 structures by 0.05 A, kept. Peak 302 (1.66, 6.88, 131.76 ppm): 9 chemical-shift based assignments, quality = 0.682, support = 1.32, residual support = 4.22: HB3 ARG+ 22 - QD PHE 21 6.05 +/- 0.55 15.912% * 44.9042% (0.64 1.87 6.57) = 52.173% kept HB3 LYS+ 66 - QD PHE 21 10.10 +/- 3.78 14.653% * 24.1878% (0.93 0.69 0.02) = 25.880% kept HG13 ILE 19 - QD PHE 21 6.10 +/- 1.59 20.756% * 8.9156% (0.26 0.92 5.66) = 13.512% kept HB ILE 100 - QD PHE 21 9.95 +/- 1.96 4.644% * 19.3486% (0.92 0.56 0.02) = 6.561% kept HB3 MET 97 - QD PHE 21 5.69 +/- 1.77 22.587% * 0.6611% (0.88 0.02 2.13) = 1.090% kept HB3 LYS+ 81 - QD PHE 21 13.91 +/- 5.50 11.289% * 0.5341% (0.71 0.02 0.02) = 0.440% kept HG3 ARG+ 84 - QD PHE 21 12.23 +/- 3.59 6.436% * 0.5596% (0.74 0.02 0.02) = 0.263% kept HD3 LYS+ 55 - QD PHE 21 11.84 +/- 2.27 3.408% * 0.2623% (0.35 0.02 0.02) = 0.065% HB3 MET 126 - QD PHE 21 22.89 +/- 3.31 0.315% * 0.6267% (0.83 0.02 0.02) = 0.014% Distance limit 4.54 A violated in 0 structures by 0.06 A, kept. Peak 303 (0.94, 6.88, 131.84 ppm): 11 chemical-shift based assignments, quality = 0.778, support = 4.56, residual support = 40.9: QG2 ILE 29 - QD PHE 21 2.45 +/- 0.87 47.864% * 60.2290% (0.84 5.10 48.72) = 79.223% kept QG2 VAL 99 - QD PHE 21 4.58 +/- 2.33 30.138% * 19.1415% (0.45 3.02 14.61) = 15.853% kept QD1 LEU 17 - QD PHE 21 7.09 +/- 2.65 14.202% * 11.2403% (0.95 0.84 0.02) = 4.387% kept HG12 ILE 68 - QD PHE 21 13.32 +/- 3.46 2.356% * 7.7785% (0.69 0.80 0.10) = 0.504% kept QG2 VAL 62 - QD PHE 21 8.17 +/- 1.28 1.345% * 0.2677% (0.95 0.02 0.02) = 0.010% QG2 VAL 80 - QD PHE 21 10.03 +/- 3.74 1.659% * 0.1377% (0.49 0.02 0.02) = 0.006% QG2 VAL 73 - QD PHE 21 11.60 +/- 1.87 0.869% * 0.2455% (0.87 0.02 0.02) = 0.006% HB2 ARG+ 84 - QD PHE 21 12.44 +/- 3.17 0.593% * 0.2538% (0.90 0.02 0.02) = 0.004% QG2 VAL 105 - QD PHE 21 13.58 +/- 3.01 0.442% * 0.2612% (0.92 0.02 0.02) = 0.003% QG1 VAL 105 - QD PHE 21 14.27 +/- 2.74 0.302% * 0.2731% (0.97 0.02 0.02) = 0.002% HG3 LYS+ 110 - QD PHE 21 16.21 +/- 2.98 0.232% * 0.1716% (0.61 0.02 0.02) = 0.001% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 306 (7.33, 7.33, 131.44 ppm): 1 diagonal assignment: * QE PHE 34 - QE PHE 34 (1.00) kept Peak 313 (1.58, 7.34, 131.42 ppm): 10 chemical-shift based assignments, quality = 0.723, support = 4.73, residual support = 41.2: T HB3 LYS+ 32 - QE PHE 34 3.48 +/- 1.37 27.874% * 44.2214% (0.90 10.00 5.42 36.83) = 48.561% kept T HD3 LYS+ 32 - QE PHE 34 3.50 +/- 1.26 29.146% * 22.7545% (0.46 10.00 4.08 36.83) = 26.128% kept T HB ILE 19 - QE PHE 34 4.15 +/- 1.32 19.853% * 32.1113% (0.65 10.00 4.10 54.64) = 25.116% kept HG LEU 17 - QE PHE 34 8.02 +/- 2.42 9.955% * 0.3482% (0.62 1.00 0.23 1.75) = 0.137% kept QB ALA 42 - QE PHE 34 6.04 +/- 1.80 6.948% * 0.1626% (0.24 1.00 0.28 0.02) = 0.045% T HB3 LEU 90 - QE PHE 34 11.80 +/- 3.87 2.591% * 0.0925% (0.19 10.00 0.02 0.02) = 0.009% T HD3 LYS+ 60 - QE PHE 34 14.99 +/- 3.45 0.344% * 0.2647% (0.54 10.00 0.02 0.02) = 0.004% HD3 LYS+ 81 - QE PHE 34 15.11 +/- 5.52 1.114% * 0.0228% (0.46 1.00 0.02 0.02) = 0.001% HG12 ILE 29 - QE PHE 34 8.17 +/- 1.80 2.001% * 0.0117% (0.24 1.00 0.02 0.02) = 0.001% HG2 LYS+ 110 - QE PHE 34 17.90 +/- 3.80 0.173% * 0.0104% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 314 (1.40, 7.35, 131.45 ppm): 11 chemical-shift based assignments, quality = 0.432, support = 1.61, residual support = 1.93: HD3 LYS+ 44 - QE PHE 34 8.67 +/- 2.76 14.574% * 29.1781% (0.28 2.28 2.93) = 36.829% kept HD3 LYS+ 20 - QE PHE 34 7.31 +/- 1.97 7.409% * 51.6206% (0.78 1.43 0.93) = 33.121% kept QG2 THR 38 - QE PHE 34 4.75 +/- 2.16 28.387% * 9.3891% (0.16 1.27 2.35) = 23.082% kept QB ALA 37 - QE PHE 34 8.14 +/- 1.67 8.651% * 4.4692% (0.62 0.16 0.02) = 3.349% kept QG2 THR 39 - QE PHE 34 6.59 +/- 2.04 11.912% * 2.4042% (0.33 0.16 0.02) = 2.480% kept QB ALA 93 - QE PHE 34 8.55 +/- 2.62 9.877% * 0.7091% (0.76 0.02 0.02) = 0.607% kept HG13 ILE 68 - QE PHE 34 14.79 +/- 4.93 5.813% * 0.4547% (0.49 0.02 0.02) = 0.229% kept QB ALA 91 - QE PHE 34 9.93 +/- 3.20 8.306% * 0.1869% (0.20 0.02 0.02) = 0.134% kept HG LEU 67 - QE PHE 34 13.24 +/- 3.68 1.292% * 0.6920% (0.75 0.02 0.02) = 0.077% HG2 LYS+ 78 - QE PHE 34 14.76 +/- 3.67 3.116% * 0.1869% (0.20 0.02 0.02) = 0.050% HG13 ILE 100 - QE PHE 34 14.95 +/- 2.05 0.663% * 0.7091% (0.76 0.02 0.02) = 0.041% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 318 (0.69, 7.34, 131.43 ppm): 9 chemical-shift based assignments, quality = 0.884, support = 6.65, residual support = 53.9: T QD1 ILE 19 - QE PHE 34 3.47 +/- 0.72 41.234% * 77.0180% (0.89 10.00 7.04 54.64) = 89.498% kept HG12 ILE 19 - QE PHE 34 4.74 +/- 1.24 23.988% * 13.5491% (0.83 1.00 3.79 54.64) = 9.160% kept T QG2 ILE 48 - QE PHE 34 9.25 +/- 2.52 5.037% * 9.1052% (0.91 10.00 0.23 0.02) = 1.293% kept QG2 THR 96 - QE PHE 34 7.83 +/- 2.32 12.016% * 0.0548% (0.63 1.00 0.02 0.02) = 0.019% QG2 VAL 94 - QE PHE 34 7.36 +/- 1.85 7.334% * 0.0737% (0.85 1.00 0.02 0.02) = 0.015% QG2 ILE 68 - QE PHE 34 13.14 +/- 3.92 3.508% * 0.0737% (0.85 1.00 0.02 0.02) = 0.007% QG2 ILE 101 - QE PHE 34 11.39 +/- 2.33 2.598% * 0.0750% (0.87 1.00 0.02 0.02) = 0.005% QG1 VAL 62 - QE PHE 34 11.33 +/- 2.11 2.366% * 0.0328% (0.38 1.00 0.02 0.02) = 0.002% HG LEU 74 - QE PHE 34 12.83 +/- 3.15 1.918% * 0.0178% (0.21 1.00 0.02 0.02) = 0.001% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 320 (7.34, 7.04, 130.49 ppm): 7 chemical-shift based assignments, quality = 0.542, support = 1.31, residual support = 6.82: QE PHE 34 - QE PHE 21 4.04 +/- 1.43 26.008% * 42.7942% (0.71 1.23 0.44) = 46.820% kept HN VAL 47 - QE PHE 21 3.95 +/- 0.74 27.773% * 25.5390% (0.26 1.99 21.82) = 29.838% kept HZ PHE 34 - QE PHE 21 4.92 +/- 1.77 17.908% * 19.8777% (0.71 0.57 0.44) = 14.974% kept QD PHE 34 - QE PHE 21 4.81 +/- 1.57 18.393% * 10.6068% (0.32 0.68 0.44) = 8.207% kept HZ2 TRP 51 - QE PHE 21 9.41 +/- 1.38 3.262% * 0.6945% (0.71 0.02 0.02) = 0.095% HN ARG+ 84 - QE PHE 21 11.46 +/- 3.40 5.406% * 0.2312% (0.24 0.02 0.02) = 0.053% HE22 GLN 102 - QE PHE 21 11.92 +/- 1.68 1.250% * 0.2566% (0.26 0.02 0.02) = 0.013% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 321 (7.05, 7.04, 130.39 ppm): 1 diagonal assignment: * QE PHE 21 - QE PHE 21 (0.94) kept Peak 322 (0.92, 7.04, 130.39 ppm): 15 chemical-shift based assignments, quality = 0.41, support = 1.56, residual support = 23.8: QG2 ILE 29 - QE PHE 21 3.84 +/- 0.79 25.538% * 19.0562% (0.27 1.82 48.72) = 33.876% kept QG1 VAL 47 - QE PHE 21 3.96 +/- 1.25 22.690% * 20.1178% (0.30 1.73 21.82) = 31.775% kept QD1 LEU 67 - QE PHE 21 9.08 +/- 3.18 8.475% * 27.5955% (0.37 1.95 2.33) = 16.280% kept HG12 ILE 68 - QE PHE 21 12.81 +/- 3.52 7.539% * 22.3121% (0.97 0.60 0.10) = 11.709% kept QD1 LEU 17 - QE PHE 21 6.72 +/- 2.49 13.056% * 6.3037% (0.78 0.21 0.02) = 5.729% kept QG2 VAL 80 - QE PHE 21 9.46 +/- 4.02 3.877% * 0.7398% (0.96 0.02 0.02) = 0.200% kept HB2 ARG+ 84 - QE PHE 21 11.69 +/- 3.58 2.883% * 0.6547% (0.85 0.02 0.02) = 0.131% kept QG2 VAL 40 - QE PHE 21 6.42 +/- 1.34 7.322% * 0.1882% (0.24 0.02 0.02) = 0.096% QG2 VAL 62 - QE PHE 21 7.48 +/- 1.42 3.390% * 0.3103% (0.40 0.02 0.02) = 0.073% HG3 LYS+ 117 - QE PHE 21 14.83 +/- 5.46 1.175% * 0.3384% (0.44 0.02 0.02) = 0.028% QG2 VAL 105 - QE PHE 21 14.17 +/- 2.60 0.607% * 0.6304% (0.82 0.02 0.02) = 0.027% QG2 VAL 73 - QE PHE 21 11.18 +/- 1.96 1.561% * 0.2330% (0.30 0.02 0.02) = 0.025% HG3 LYS+ 110 - QE PHE 21 16.19 +/- 2.81 0.383% * 0.7548% (0.98 0.02 0.02) = 0.020% QG1 VAL 105 - QE PHE 21 14.91 +/- 2.33 0.436% * 0.5768% (0.75 0.02 0.02) = 0.018% QG2 VAL 87 - QE PHE 21 12.14 +/- 2.66 1.067% * 0.1882% (0.24 0.02 0.02) = 0.014% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 323 (6.89, 7.04, 130.37 ppm): 3 chemical-shift based assignments, quality = 0.975, support = 2.84, residual support = 47.4: O QD PHE 21 - QE PHE 21 2.23 +/- 0.00 95.951% * 99.8255% (0.97 10.0 2.84 47.39) = 99.996% kept HD21 ASN 119 - QE PHE 21 14.63 +/- 3.91 3.427% * 0.0903% (0.88 1.0 0.02 0.02) = 0.003% HD22 ASN 15 - QE PHE 21 13.68 +/- 2.13 0.622% * 0.0841% (0.82 1.0 0.02 0.02) = 0.001% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 324 (7.29, 7.27, 129.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 326 (6.87, 6.85, 129.44 ppm): 1 diagonal assignment: * HZ PHE 21 - HZ PHE 21 (0.78) kept Peak 328 (7.34, 7.33, 128.64 ppm): 1 diagonal assignment: * HZ PHE 34 - HZ PHE 34 (0.94) kept Peak 332 (1.59, 7.33, 128.62 ppm): 8 chemical-shift based assignments, quality = 0.794, support = 4.44, residual support = 39.2: T HD3 LYS+ 32 - HZ PHE 34 4.62 +/- 1.91 33.055% * 38.8868% (0.81 10.00 4.21 36.83) = 45.537% kept T HB3 LYS+ 32 - HZ PHE 34 4.95 +/- 1.56 25.871% * 44.9297% (0.93 10.00 5.23 36.83) = 41.178% kept T HB ILE 19 - HZ PHE 34 5.66 +/- 1.80 23.545% * 15.8806% (0.33 10.00 2.77 54.64) = 13.246% kept HG LEU 17 - HZ PHE 34 9.67 +/- 2.80 6.345% * 0.1426% (0.30 1.00 0.20 1.75) = 0.032% T HD3 LYS+ 60 - HZ PHE 34 16.74 +/- 4.11 0.621% * 0.1161% (0.24 10.00 0.02 0.02) = 0.003% HD3 LYS+ 81 - HZ PHE 34 17.33 +/- 6.10 5.895% * 0.0092% (0.19 1.00 0.02 0.02) = 0.002% HG3 LYS+ 78 - HZ PHE 34 16.08 +/- 4.39 3.991% * 0.0104% (0.21 1.00 0.02 0.02) = 0.001% HG2 LYS+ 110 - HZ PHE 34 20.09 +/- 4.55 0.677% * 0.0245% (0.51 1.00 0.02 0.02) = 0.001% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 333 (1.32, 7.33, 128.67 ppm): 3 chemical-shift based assignments, quality = 0.919, support = 1.61, residual support = 3.5: T QG2 THR 46 - HZ PHE 34 6.56 +/- 2.49 82.387% * 99.9218% (0.92 10.00 1.61 3.50) = 99.992% kept QB ALA 103 - HZ PHE 34 17.64 +/- 2.78 8.432% * 0.0528% (0.39 1.00 0.02 0.02) = 0.005% HB2 LYS+ 55 - HZ PHE 34 16.92 +/- 4.18 9.180% * 0.0254% (0.19 1.00 0.02 0.02) = 0.003% Distance limit 4.09 A violated in 12 structures by 2.74 A, kept. Peak 334 (9.49, 7.15, 128.31 ppm): 3 chemical-shift based assignments, quality = 0.866, support = 1.7, residual support = 88.3: * O HE1 TRP 51 - HD1 TRP 51 2.64 +/- 0.00 98.385% * 99.8421% (0.87 10.0 1.70 88.34) = 99.999% kept HN ALA 70 - HD1 TRP 51 21.13 +/- 5.74 0.475% * 0.1342% (0.99 1.0 0.02 0.02) = 0.001% HN HIS+ 98 - HD1 TRP 51 14.43 +/- 2.85 1.140% * 0.0237% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 338 (7.16, 7.15, 128.32 ppm): 1 diagonal assignment: * HD1 TRP 51 - HD1 TRP 51 (0.95) kept Peak 341 (3.04, 7.15, 128.34 ppm): 3 chemical-shift based assignments, quality = 0.436, support = 3.13, residual support = 84.4: O HB3 TRP 51 - HD1 TRP 51 3.43 +/- 0.38 62.595% * 91.9323% (0.44 10.0 3.19 88.34) = 95.159% kept HA1 GLY 58 - HD1 TRP 51 5.63 +/- 2.69 37.000% * 7.9110% (0.40 1.0 1.86 7.00) = 4.840% kept HB3 HIS+ 14 - HD1 TRP 51 24.56 +/- 4.52 0.405% * 0.1567% (0.75 1.0 0.02 0.02) = 0.001% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 342 (1.79, 7.15, 128.34 ppm): 9 chemical-shift based assignments, quality = 0.914, support = 1.02, residual support = 2.56: HG3 ARG+ 53 - HD1 TRP 51 5.91 +/- 3.57 43.168% * 90.2040% (0.92 1.04 2.61) = 98.038% kept HB3 LYS+ 63 - HD1 TRP 51 12.90 +/- 3.15 13.918% * 1.5677% (0.83 0.02 0.02) = 0.549% kept HG3 LYS+ 63 - HD1 TRP 51 12.94 +/- 2.86 11.511% * 1.8603% (0.98 0.02 0.02) = 0.539% kept HG2 PRO 31 - HD1 TRP 51 14.71 +/- 2.91 8.312% * 1.8727% (0.99 0.02 0.02) = 0.392% kept HB3 LYS+ 108 - HD1 TRP 51 19.30 +/- 4.84 4.210% * 1.5677% (0.83 0.02 0.02) = 0.166% kept HB3 GLU- 18 - HD1 TRP 51 18.86 +/- 2.53 3.450% * 1.2893% (0.68 0.02 0.02) = 0.112% kept HB3 ARG+ 84 - HD1 TRP 51 19.73 +/- 3.75 4.530% * 0.8415% (0.45 0.02 0.02) = 0.096% HB2 GLU- 109 - HD1 TRP 51 19.70 +/- 5.47 4.814% * 0.4680% (0.25 0.02 0.02) = 0.057% HD3 LYS+ 72 - HD1 TRP 51 20.90 +/- 5.43 6.087% * 0.3287% (0.17 0.02 0.02) = 0.050% Distance limit 4.54 A violated in 7 structures by 1.60 A, kept. Peak 346 (7.22, 7.22, 127.56 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 350 (7.34, 7.20, 125.23 ppm): 6 chemical-shift based assignments, quality = 0.988, support = 1.76, residual support = 88.3: * O HZ2 TRP 51 - HH2 TRP 51 2.52 +/- 0.00 94.726% * 99.5756% (0.99 10.0 1.76 88.34) = 99.995% kept HN VAL 47 - HH2 TRP 51 10.29 +/- 2.26 2.160% * 0.0646% (0.56 1.0 0.02 5.01) = 0.001% QE PHE 34 - HH2 TRP 51 11.82 +/- 1.33 1.043% * 0.1130% (0.99 1.0 0.02 0.02) = 0.001% HZ PHE 34 - HH2 TRP 51 12.84 +/- 1.78 0.862% * 0.1130% (0.99 1.0 0.02 0.02) = 0.001% QD PHE 34 - HH2 TRP 51 13.23 +/- 1.18 0.716% * 0.0738% (0.64 1.0 0.02 0.02) = 0.001% HN ARG+ 84 - HH2 TRP 51 17.97 +/- 4.70 0.493% * 0.0600% (0.52 1.0 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 351 (6.74, 7.20, 125.26 ppm): 2 chemical-shift based assignments, quality = 0.992, support = 2.0, residual support = 88.3: * O HZ3 TRP 51 - HH2 TRP 51 2.44 +/- 0.00 97.840% * 99.9200% (0.99 10.0 2.00 88.34) = 99.998% kept QE TYR 83 - HH2 TRP 51 14.58 +/- 5.43 2.160% * 0.0800% (0.79 1.0 0.02 0.02) = 0.002% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 352 (0.58, 7.19, 125.29 ppm): 4 chemical-shift based assignments, quality = 0.866, support = 5.18, residual support = 47.3: T QD1 LEU 23 - HH2 TRP 51 2.49 +/- 0.73 76.865% * 90.4666% (0.88 10.00 5.26 48.18) = 98.187% kept T QD1 ILE 101 - HH2 TRP 51 6.91 +/- 2.60 13.609% * 9.4225% (0.26 10.00 0.69 1.27) = 1.811% kept QG2 ILE 48 - HH2 TRP 51 8.49 +/- 2.18 8.900% * 0.0138% (0.13 1.00 0.02 0.02) = 0.002% QG2 VAL 122 - HH2 TRP 51 16.00 +/- 4.56 0.626% * 0.0971% (0.94 1.00 0.02 0.02) = 0.001% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 353 (7.20, 7.43, 125.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 354 (7.21, 7.20, 125.10 ppm): 2 diagonal assignments: HH2 TRP 51 - HH2 TRP 51 (0.69) kept HN TRP 51 - HN TRP 51 (0.25) kept Peak 355 (7.47, 7.21, 124.95 ppm): 2 chemical-shift based assignments, quality = 0.153, support = 3.47, residual support = 88.3: O HE3 TRP 51 - HH2 TRP 51 4.34 +/- 0.00 46.581% * 63.2737% (0.09 10.0 2.91 88.34) = 60.037% kept HE3 TRP 51 - HN TRP 51 4.06 +/- 1.07 53.419% * 36.7263% (0.25 1.0 4.32 88.34) = 39.963% kept Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 356 (6.93, 6.87, 124.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 357 (1.44, 12.99, 124.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 358 (7.37, 7.48, 122.71 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 359 (7.37, 7.41, 122.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 360 (7.37, 7.36, 122.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 361 (7.37, 7.32, 122.61 ppm): 2 chemical-shift based assignments, quality = 0.259, support = 0.02, residual support = 0.02: HE22 GLN 102 - HN VAL 47 12.62 +/- 3.31 40.441% * 86.2158% (0.31 0.02 0.02) = 80.941% kept HN GLU- 64 - HN VAL 47 10.42 +/- 2.75 59.559% * 13.7842% (0.05 0.02 0.02) = 19.059% kept Distance limit 3.68 A violated in 19 structures by 5.92 A, eliminated. Peak unassigned. Peak 362 (7.37, 7.28, 122.66 ppm): 2 chemical-shift based assignments, quality = 0.0281, support = 0.02, residual support = 0.02: HE22 GLN 102 - HN VAL 47 12.62 +/- 3.31 40.441% * 82.3465% (0.03 0.02 0.02) = 76.004% kept HN GLU- 64 - HN VAL 47 10.42 +/- 2.75 59.559% * 17.6535% (0.01 0.02 0.02) = 23.996% kept Distance limit 4.20 A violated in 19 structures by 5.39 A, eliminated. Peak unassigned. Peak 363 (7.27, 7.36, 122.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 364 (7.37, 7.25, 122.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 365 (7.51, 6.72, 122.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 366 (7.20, 6.72, 122.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 367 (7.15, 7.14, 122.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 368 (6.73, 6.72, 122.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 369 (1.01, 6.72, 122.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 370 (0.89, 6.73, 122.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 371 (0.57, 6.72, 122.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 372 (7.10, 7.08, 121.38 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 373 (7.03, 6.99, 121.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 374 (6.99, 6.97, 121.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 375 (7.31, 7.30, 121.18 ppm): 1 diagonal assignment: HN ARG+ 84 - HN ARG+ 84 (0.44) kept Peak 376 (6.93, 6.91, 121.26 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 377 (7.66, 7.65, 120.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 378 (7.50, 7.49, 120.20 ppm): 1 diagonal assignment: * HE3 TRP 51 - HE3 TRP 51 (0.92) kept Peak 379 (6.72, 7.49, 120.23 ppm): 2 chemical-shift based assignments, quality = 0.361, support = 2.81, residual support = 88.3: O HZ3 TRP 51 - HE3 TRP 51 2.49 +/- 0.00 97.184% * 99.7968% (0.36 10.0 2.81 88.34) = 99.994% kept QE TYR 83 - HE3 TRP 51 13.84 +/- 5.01 2.816% * 0.2032% (0.74 1.0 0.02 0.02) = 0.006% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 380 (0.89, 7.49, 120.17 ppm): 10 chemical-shift based assignments, quality = 0.803, support = 1.83, residual support = 4.59: QG1 VAL 47 - HE3 TRP 51 6.75 +/- 2.73 29.986% * 80.2669% (0.82 1.97 5.01) = 91.551% kept QG2 VAL 40 - HE3 TRP 51 12.66 +/- 2.55 11.125% * 11.7722% (0.88 0.27 0.02) = 4.981% kept QG2 ILE 100 - HE3 TRP 51 9.65 +/- 3.16 18.313% * 3.6447% (0.19 0.38 0.02) = 2.539% kept QD1 LEU 67 - HE3 TRP 51 12.64 +/- 4.75 14.864% * 0.7441% (0.75 0.02 0.02) = 0.421% kept QG1 VAL 80 - HE3 TRP 51 13.53 +/- 4.53 6.217% * 0.9651% (0.97 0.02 0.02) = 0.228% kept QG2 VAL 87 - HE3 TRP 51 17.93 +/- 3.69 3.191% * 0.8733% (0.88 0.02 0.02) = 0.106% kept QG2 VAL 125 - HE3 TRP 51 20.23 +/- 4.47 1.909% * 0.7441% (0.75 0.02 0.02) = 0.054% QD1 LEU 90 - HE3 TRP 51 16.79 +/- 4.44 7.446% * 0.1705% (0.17 0.02 0.02) = 0.048% HG3 LYS+ 117 - HE3 TRP 51 20.56 +/- 5.91 1.596% * 0.6689% (0.67 0.02 0.02) = 0.041% QG2 VAL 80 - HE3 TRP 51 13.62 +/- 4.55 5.353% * 0.1502% (0.15 0.02 0.02) = 0.031% Distance limit 4.12 A violated in 8 structures by 1.59 A, kept. Peak 411 (7.00, 5.54, 120.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 446 (3.07, 7.00, 119.86 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 447 (3.04, 7.09, 119.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 448 (2.97, 6.92, 119.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 452 (6.93, 12.85, 119.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 460 (6.92, 7.26, 119.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 474 (2.17, 6.73, 118.66 ppm): 15 chemical-shift based assignments, quality = 0.721, support = 1.92, residual support = 16.2: HB2 ASP- 82 - QE TYR 83 5.29 +/- 2.19 22.663% * 58.2278% (0.86 2.24 22.91) = 69.094% kept HB3 GLU- 75 - QE TYR 83 4.86 +/- 1.99 22.817% * 14.3481% (0.41 1.16 0.22) = 17.141% kept HB3 LYS+ 78 - QE TYR 83 5.96 +/- 2.14 14.553% * 14.8452% (0.33 1.50 3.05) = 11.312% kept HG2 PRO 112 - QE TYR 83 9.10 +/- 3.45 5.604% * 5.2484% (0.93 0.19 0.02) = 1.540% kept HG2 GLN 102 - QE TYR 83 15.96 +/- 5.41 1.888% * 2.4582% (0.89 0.09 0.02) = 0.243% kept HG2 GLU- 64 - QE TYR 83 12.34 +/- 3.88 6.642% * 0.5558% (0.92 0.02 0.02) = 0.193% kept HB VAL 99 - QE TYR 83 12.63 +/- 3.81 6.984% * 0.3987% (0.66 0.02 0.02) = 0.146% kept HG3 GLU- 64 - QE TYR 83 12.34 +/- 3.78 2.569% * 0.5534% (0.91 0.02 0.02) = 0.074% HB VAL 47 - QE TYR 83 12.35 +/- 4.19 4.927% * 0.2825% (0.47 0.02 0.02) = 0.073% HA1 GLY 58 - QE TYR 83 13.36 +/- 5.23 7.593% * 0.1726% (0.29 0.02 0.02) = 0.069% HB3 PRO 35 - QE TYR 83 15.09 +/- 3.80 0.660% * 1.3790% (0.57 0.08 0.02) = 0.048% HG2 GLN 16 - QE TYR 83 13.49 +/- 4.57 1.726% * 0.4436% (0.73 0.02 0.02) = 0.040% HG2 PRO 104 - QE TYR 83 17.03 +/- 3.92 0.522% * 0.5358% (0.89 0.02 0.02) = 0.015% HB3 PRO 104 - QE TYR 83 17.31 +/- 4.16 0.487% * 0.4215% (0.70 0.02 0.02) = 0.011% HG2 MET 126 - QE TYR 83 16.40 +/- 2.58 0.365% * 0.1292% (0.21 0.02 0.02) = 0.002% Distance limit 4.41 A violated in 0 structures by 0.02 A, kept. Peak 475 (7.06, 6.73, 118.61 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 2.74, residual support = 70.3: * O T QD TYR 83 - QE TYR 83 2.26 +/- 0.00 87.577% * 99.9620% (0.87 10.0 10.00 2.74 70.31) = 99.995% kept QE PHE 21 - QE TYR 83 9.09 +/- 3.27 12.423% * 0.0380% (0.33 1.0 1.00 0.02 0.02) = 0.005% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 477 (6.74, 6.73, 118.64 ppm): 1 diagonal assignment: * QE TYR 83 - QE TYR 83 (0.94) kept Peak 479 (2.39, 6.73, 118.60 ppm): 7 chemical-shift based assignments, quality = 0.843, support = 0.993, residual support = 3.02: T HB2 LYS+ 78 - QE TYR 83 5.02 +/- 2.39 38.262% * 97.4073% (0.85 10.00 1.00 3.05) = 99.008% kept HG2 PRO 112 - QE TYR 83 9.10 +/- 3.45 18.750% * 1.3733% (0.64 1.00 0.19 0.02) = 0.684% kept HB3 PRO 35 - QE TYR 83 15.09 +/- 3.80 9.106% * 0.6937% (0.76 1.00 0.08 0.02) = 0.168% kept HB3 ASP- 28 - QE TYR 83 13.49 +/- 4.10 11.860% * 0.2108% (0.92 1.00 0.02 0.02) = 0.066% HA1 GLY 58 - QE TYR 83 13.36 +/- 5.23 13.037% * 0.1500% (0.65 1.00 0.02 0.02) = 0.052% HB3 GLU- 50 - QE TYR 83 14.36 +/- 3.57 5.157% * 0.1364% (0.59 1.00 0.02 0.02) = 0.019% HG3 GLU- 50 - QE TYR 83 14.92 +/- 3.53 3.829% * 0.0285% (0.12 1.00 0.02 0.02) = 0.003% Distance limit 4.20 A violated in 6 structures by 1.09 A, kept. Peak 480 (0.90, 6.73, 118.58 ppm): 10 chemical-shift based assignments, quality = 0.872, support = 0.725, residual support = 2.89: QD1 LEU 67 - QE TYR 83 4.21 +/- 1.48 28.854% * 32.1914% (0.91 0.75 3.31) = 46.262% kept QG2 VAL 40 - QE TYR 83 9.76 +/- 4.06 16.202% * 37.6437% (0.94 0.85 1.14) = 30.378% kept QG1 VAL 80 - QE TYR 83 5.46 +/- 1.59 18.648% * 21.2488% (0.78 0.57 4.54) = 19.735% kept QG2 VAL 80 - QE TYR 83 5.77 +/- 1.09 11.569% * 4.3379% (0.32 0.29 4.54) = 2.500% kept HG12 ILE 68 - QE TYR 83 8.04 +/- 2.18 8.196% * 1.3312% (0.19 0.15 0.02) = 0.543% kept QG1 VAL 47 - QE TYR 83 10.55 +/- 3.75 6.327% * 0.8816% (0.93 0.02 0.02) = 0.278% kept HG3 LYS+ 117 - QE TYR 83 12.89 +/- 3.54 2.575% * 0.8211% (0.87 0.02 0.02) = 0.105% kept QG2 VAL 125 - QE TYR 83 10.18 +/- 2.10 4.516% * 0.4330% (0.46 0.02 0.02) = 0.097% QG2 VAL 87 - QE TYR 83 11.13 +/- 1.49 2.033% * 0.8895% (0.94 0.02 0.02) = 0.090% HG3 LYS+ 110 - QE TYR 83 14.85 +/- 3.59 1.080% * 0.2218% (0.23 0.02 0.02) = 0.012% Distance limit 4.00 A violated in 0 structures by 0.09 A, kept. Peak 482 (7.09, 6.78, 118.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 489 (6.79, 6.79, 118.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 495 (7.92, 7.89, 116.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 497 (7.48, 7.61, 114.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 498 (7.47, 7.46, 114.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 499 (7.34, 7.47, 114.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 500 (7.34, 7.33, 114.77 ppm): 1 diagonal assignment: * HZ2 TRP 51 - HZ2 TRP 51 (0.92) kept Peak 502 (7.21, 7.46, 114.83 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 503 (7.20, 7.33, 114.77 ppm): 4 chemical-shift based assignments, quality = 0.963, support = 1.78, residual support = 88.3: * O HH2 TRP 51 - HZ2 TRP 51 2.52 +/- 0.00 85.136% * 85.4345% (0.96 10.0 1.76 88.34) = 98.879% kept HN TRP 51 - HZ2 TRP 51 6.53 +/- 0.80 5.664% * 14.5401% (0.87 1.0 3.34 88.34) = 1.119% kept HN TRP 51 - HN ILE 48 6.55 +/- 1.15 6.693% * 0.0120% (0.12 1.0 0.02 0.02) = 0.001% HH2 TRP 51 - HN ILE 48 9.74 +/- 2.01 2.508% * 0.0133% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 504 (7.92, 7.87, 113.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 505 (7.92, 7.95, 111.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 506 (7.93, 7.89, 112.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 507 (7.88, 7.83, 111.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 508 (8.02, 7.98, 111.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 509 (7.92, 7.89, 111.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 510 (4.81, 5.49, 111.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 511 (4.81, 5.39, 111.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 512 (4.83, 5.33, 111.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 513 (4.82, 5.23, 111.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 514 (4.82, 5.18, 111.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 515 (4.81, 5.13, 111.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 516 (4.59, 5.13, 111.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 517 (5.03, 7.32, 133.43 ppm): 1 chemical-shift based assignment, quality = 0.173, support = 0.02, residual support = 0.02: HA ILE 68 - QD PHE 34 14.87 +/- 3.99 100.000% *100.0000% (0.17 0.02 0.02) = 100.000% kept Reference assignment not found: HA PHE 34 - QD PHE 34 Distance limit 4.52 A violated in 20 structures by 10.35 A, eliminated. Peak unassigned. Peak 518 (7.04, 6.85, 129.44 ppm): 2 chemical-shift based assignments, quality = 0.971, support = 1.0, residual support = 47.4: * O QE PHE 21 - HZ PHE 21 2.18 +/- 0.00 97.411% * 99.8939% (0.97 10.0 1.00 47.39) = 99.997% kept QD TYR 83 - HZ PHE 21 10.52 +/- 3.20 2.589% * 0.1061% (0.52 1.0 0.02 0.02) = 0.003% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 519 (6.74, 7.05, 133.60 ppm): 2 chemical-shift based assignments, quality = 0.81, support = 2.74, residual support = 70.3: * O QE TYR 83 - QD TYR 83 2.26 +/- 0.00 98.954% * 99.8807% (0.81 10.0 2.74 70.31) = 99.999% kept HZ3 TRP 51 - QD TYR 83 14.41 +/- 4.71 1.046% * 0.1193% (0.97 1.0 0.02 0.02) = 0.001% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 522 (2.98, 7.08, 133.60 ppm): 5 chemical-shift based assignments, quality = 0.349, support = 0.02, residual support = 0.02: HB2 PHE 21 - QD TYR 83 11.82 +/- 3.56 27.728% * 21.1598% (0.35 0.02 0.02) = 29.327% kept HE2 LYS+ 117 - QD TYR 83 14.65 +/- 4.20 22.106% * 23.3852% (0.39 0.02 0.02) = 25.840% kept HE3 LYS+ 113 - QD TYR 83 15.68 +/- 4.31 16.830% * 23.5416% (0.39 0.02 0.02) = 19.805% kept HA1 GLY 58 - QD TYR 83 13.97 +/- 4.74 20.829% * 12.2061% (0.20 0.02 0.02) = 12.708% kept HE3 LYS+ 55 - QD TYR 83 17.70 +/- 4.66 12.507% * 19.7073% (0.33 0.02 0.02) = 12.320% kept Distance limit 4.35 A violated in 16 structures by 4.90 A, eliminated. Peak unassigned. Peak 523 (3.86, 7.32, 133.43 ppm): 10 chemical-shift based assignments, quality = 0.388, support = 1.52, residual support = 1.45: HD3 PRO 35 - QD PHE 34 3.64 +/- 0.51 59.563% * 69.9116% (0.37 1.59 1.52) = 95.124% kept HA GLU- 45 - QD PHE 34 10.37 +/- 2.35 10.079% * 16.5446% (0.75 0.18 0.02) = 3.809% kept HB2 SER 85 - QD PHE 34 10.83 +/- 3.99 6.696% * 2.2943% (0.97 0.02 0.02) = 0.351% kept HB3 SER 88 - QD PHE 34 12.99 +/- 4.35 5.261% * 2.3199% (0.98 0.02 0.02) = 0.279% kept HD2 PRO 86 - QD PHE 34 11.95 +/- 4.36 10.204% * 0.5836% (0.25 0.02 0.02) = 0.136% kept HA2 GLY 114 - QD PHE 34 16.64 +/- 3.48 1.655% * 2.2589% (0.95 0.02 0.02) = 0.085% HB3 SER 77 - QD PHE 34 14.49 +/- 2.74 1.285% * 2.2589% (0.95 0.02 0.02) = 0.066% HB3 SER 27 - QD PHE 34 13.70 +/- 1.65 1.508% * 1.8742% (0.79 0.02 0.02) = 0.065% HA LYS+ 117 - QD PHE 34 15.98 +/- 4.46 1.956% * 1.2315% (0.52 0.02 0.02) = 0.055% HD2 PRO 116 - QD PHE 34 15.84 +/- 3.52 1.794% * 0.7224% (0.30 0.02 0.02) = 0.030% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 524 (8.75, 7.32, 133.43 ppm): 4 chemical-shift based assignments, quality = 0.638, support = 3.36, residual support = 46.4: * HN PHE 34 - QD PHE 34 2.76 +/- 0.59 95.980% * 97.9025% (0.64 3.36 46.42) = 99.970% kept HN VAL 62 - QD PHE 34 14.04 +/- 2.13 1.366% * 0.7533% (0.82 0.02 0.02) = 0.011% HN GLU- 56 - QD PHE 34 16.48 +/- 3.85 1.453% * 0.6549% (0.72 0.02 0.02) = 0.010% HN ILE 101 - QD PHE 34 14.64 +/- 1.49 1.200% * 0.6892% (0.75 0.02 0.02) = 0.009% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 525 (3.69, 7.15, 128.34 ppm): 4 chemical-shift based assignments, quality = 0.766, support = 3.23, residual support = 80.5: O HB2 TRP 51 - HD1 TRP 51 3.50 +/- 0.48 58.743% * 87.2059% (0.75 10.0 3.32 88.34) = 91.084% kept HD2 PRO 52 - HD1 TRP 51 4.45 +/- 1.31 39.573% * 12.6688% (0.97 1.0 2.24 0.86) = 8.914% kept HA LYS+ 81 - HD1 TRP 51 19.79 +/- 5.87 0.680% * 0.0784% (0.67 1.0 0.02 0.02) = 0.001% HB3 SER 69 - HD1 TRP 51 19.24 +/- 5.72 1.004% * 0.0469% (0.40 1.0 0.02 0.02) = 0.001% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 526 (9.50, 7.33, 114.77 ppm): 4 chemical-shift based assignments, quality = 0.979, support = 1.52, residual support = 88.3: * O HE1 TRP 51 - HZ2 TRP 51 2.85 +/- 0.00 91.645% * 99.8447% (0.98 10.0 1.52 88.34) = 99.998% kept HE1 TRP 51 - HN ILE 48 9.84 +/- 2.11 7.270% * 0.0184% (0.14 1.0 0.02 0.02) = 0.001% HN ALA 70 - HZ2 TRP 51 21.09 +/- 6.02 0.529% * 0.1201% (0.90 1.0 0.02 0.02) = 0.001% HN ALA 70 - HN ILE 48 19.19 +/- 3.33 0.557% * 0.0168% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 527 (1.96, 7.33, 114.77 ppm): 20 chemical-shift based assignments, quality = 0.493, support = 0.682, residual support = 2.76: HB3 LYS+ 55 - HZ2 TRP 51 8.07 +/- 3.58 19.755% * 67.3837% (0.49 0.75 3.05) = 90.316% kept HG2 PRO 112 - HZ2 TRP 51 16.52 +/- 5.44 6.519% * 8.3683% (0.44 0.10 0.02) = 3.701% kept HG3 PRO 104 - HZ2 TRP 51 15.12 +/- 4.71 8.155% * 3.2022% (0.87 0.02 0.02) = 1.772% kept HG3 PRO 31 - HZ2 TRP 51 12.66 +/- 2.56 6.270% * 1.9422% (0.53 0.02 0.02) = 0.826% kept HB3 GLU- 109 - HZ2 TRP 51 19.63 +/- 5.63 3.424% * 3.4921% (0.94 0.02 0.02) = 0.811% kept HB2 GLU- 75 - HZ2 TRP 51 16.15 +/- 6.22 8.477% * 1.1394% (0.31 0.02 0.02) = 0.655% kept HG3 PRO 116 - HZ2 TRP 51 21.07 +/- 6.50 1.705% * 3.0835% (0.83 0.02 0.02) = 0.357% kept HB VAL 73 - HZ2 TRP 51 18.46 +/- 4.97 1.466% * 3.4078% (0.92 0.02 0.02) = 0.339% kept HB2 LYS+ 108 - HZ2 TRP 51 19.12 +/- 5.04 1.804% * 1.3855% (0.37 0.02 0.02) = 0.170% kept HB3 GLU- 109 - HN ILE 48 17.49 +/- 5.12 4.638% * 0.4883% (0.13 0.02 0.02) = 0.154% kept HB3 LYS+ 55 - HN ILE 48 11.25 +/- 2.42 8.554% * 0.2513% (0.07 0.02 0.02) = 0.146% kept HB VAL 13 - HZ2 TRP 51 24.00 +/- 3.37 0.640% * 3.2022% (0.87 0.02 0.02) = 0.139% kept HG3 PRO 104 - HN ILE 48 16.03 +/- 4.41 4.059% * 0.4478% (0.12 0.02 0.02) = 0.123% kept HG2 PRO 112 - HN ILE 48 13.51 +/- 5.20 7.561% * 0.2257% (0.06 0.02 0.02) = 0.116% kept HB VAL 73 - HN ILE 48 15.82 +/- 3.40 3.079% * 0.4765% (0.13 0.02 0.02) = 0.100% HG3 PRO 116 - HN ILE 48 17.49 +/- 5.77 2.965% * 0.4312% (0.12 0.02 0.02) = 0.087% HG3 PRO 31 - HN ILE 48 13.11 +/- 2.40 4.487% * 0.2716% (0.07 0.02 0.02) = 0.083% HB VAL 13 - HN ILE 48 21.02 +/- 4.58 1.709% * 0.4478% (0.12 0.02 0.02) = 0.052% HB2 GLU- 75 - HN ILE 48 14.07 +/- 2.67 3.416% * 0.1593% (0.04 0.02 0.02) = 0.037% HB2 LYS+ 108 - HN ILE 48 18.06 +/- 3.99 1.316% * 0.1937% (0.05 0.02 0.02) = 0.017% Distance limit 5.19 A violated in 6 structures by 0.77 A, kept. Peak 528 (0.58, 7.33, 114.77 ppm): 6 chemical-shift based assignments, quality = 0.776, support = 3.47, residual support = 45.4: QD1 LEU 23 - HZ2 TRP 51 2.76 +/- 0.80 62.102% * 80.9530% (0.80 3.59 48.18) = 94.049% kept QD1 ILE 101 - HZ2 TRP 51 7.09 +/- 3.30 17.625% * 17.7148% (0.41 1.53 1.27) = 5.841% kept QD1 ILE 101 - HN ILE 48 8.03 +/- 2.56 5.532% * 0.6766% (0.06 0.42 0.10) = 0.070% QG2 VAL 122 - HZ2 TRP 51 16.23 +/- 4.94 2.650% * 0.5198% (0.92 0.02 0.02) = 0.026% QD1 LEU 23 - HN ILE 48 6.97 +/- 1.15 9.384% * 0.0630% (0.11 0.02 0.02) = 0.011% QG2 VAL 122 - HN ILE 48 14.23 +/- 3.79 2.707% * 0.0727% (0.13 0.02 0.02) = 0.004% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 529 (4.39, 7.15, 128.34 ppm): 15 chemical-shift based assignments, quality = 0.553, support = 3.35, residual support = 87.7: * HA TRP 51 - HD1 TRP 51 3.69 +/- 0.61 46.610% * 91.6986% (0.55 3.38 88.34) = 99.234% kept HA ASN 57 - HD1 TRP 51 7.35 +/- 2.81 19.100% * 0.8322% (0.85 0.02 0.02) = 0.369% kept HA PRO 104 - HD1 TRP 51 15.53 +/- 5.23 9.335% * 0.6967% (0.71 0.02 0.02) = 0.151% kept HB THR 61 - HD1 TRP 51 10.26 +/- 3.47 6.890% * 0.3273% (0.33 0.02 0.02) = 0.052% HA LYS+ 60 - HD1 TRP 51 10.49 +/- 2.48 3.477% * 0.5819% (0.59 0.02 0.02) = 0.047% HA PRO 112 - HD1 TRP 51 18.17 +/- 5.61 3.318% * 0.5048% (0.51 0.02 0.02) = 0.039% HA SER 27 - HD1 TRP 51 11.13 +/- 1.84 2.163% * 0.7332% (0.75 0.02 0.02) = 0.037% HA2 GLY 26 - HD1 TRP 51 9.05 +/- 2.27 6.603% * 0.2392% (0.24 0.02 0.02) = 0.037% HA THR 95 - HD1 TRP 51 19.30 +/- 2.05 0.384% * 0.8014% (0.82 0.02 0.02) = 0.007% HA PRO 116 - HD1 TRP 51 20.91 +/- 6.71 0.625% * 0.4301% (0.44 0.02 0.02) = 0.006% HA ALA 91 - HD1 TRP 51 24.18 +/- 4.55 0.276% * 0.9076% (0.92 0.02 0.02) = 0.006% HA SER 88 - HD1 TRP 51 23.96 +/- 4.62 0.261% * 0.9509% (0.97 0.02 0.02) = 0.006% HA ALA 37 - HD1 TRP 51 21.13 +/- 2.71 0.302% * 0.6967% (0.71 0.02 0.02) = 0.005% HA PRO 86 - HD1 TRP 51 22.43 +/- 4.78 0.332% * 0.3601% (0.37 0.02 0.02) = 0.003% HA HIS+ 14 - HD1 TRP 51 24.44 +/- 4.46 0.322% * 0.2392% (0.24 0.02 0.02) = 0.002% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 530 (3.04, 7.49, 120.17 ppm): 3 chemical-shift based assignments, quality = 0.513, support = 3.88, residual support = 87.2: O T HB3 TRP 51 - HE3 TRP 51 3.15 +/- 0.56 84.076% * 92.8091% (0.51 10.0 10.00 3.91 88.34) = 98.608% kept HA1 GLY 58 - HE3 TRP 51 7.12 +/- 2.07 15.575% * 7.0697% (0.40 1.0 1.00 1.95 7.00) = 1.391% kept HB3 HIS+ 14 - HE3 TRP 51 22.42 +/- 4.64 0.350% * 0.1212% (0.67 1.0 1.00 0.02 0.02) = 0.001% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 531 (3.69, 7.49, 120.17 ppm): 4 chemical-shift based assignments, quality = 0.756, support = 3.89, residual support = 84.8: O HB2 TRP 51 - HE3 TRP 51 3.01 +/- 0.69 77.540% * 85.0966% (0.75 10.0 3.95 88.34) = 95.974% kept HD2 PRO 52 - HE3 TRP 51 6.14 +/- 0.81 18.712% * 14.7811% (0.97 1.0 2.68 0.86) = 4.023% kept HA LYS+ 81 - HE3 TRP 51 18.39 +/- 5.73 1.474% * 0.0765% (0.67 1.0 0.02 0.02) = 0.002% HB3 SER 69 - HE3 TRP 51 18.42 +/- 5.29 2.274% * 0.0458% (0.40 1.0 0.02 0.02) = 0.002% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 532 (4.40, 7.49, 120.17 ppm): 14 chemical-shift based assignments, quality = 0.181, support = 4.18, residual support = 86.7: HA TRP 51 - HE3 TRP 51 4.54 +/- 0.71 48.341% * 81.0607% (0.17 4.26 88.34) = 98.097% kept HA ASN 57 - HE3 TRP 51 9.67 +/- 2.54 12.239% * 2.0970% (0.94 0.02 0.02) = 0.642% kept HA PRO 112 - HE3 TRP 51 17.11 +/- 5.60 6.695% * 2.0555% (0.92 0.02 0.02) = 0.345% kept HA LYS+ 66 - HE3 TRP 51 12.98 +/- 4.82 11.040% * 0.9742% (0.44 0.02 0.02) = 0.269% kept HA PRO 104 - HE3 TRP 51 15.74 +/- 4.24 2.776% * 2.1729% (0.98 0.02 0.02) = 0.151% kept HA PRO 116 - HE3 TRP 51 19.79 +/- 6.35 2.738% * 1.9487% (0.88 0.02 0.02) = 0.134% kept HA SER 27 - HE3 TRP 51 10.15 +/- 1.67 6.749% * 0.6707% (0.30 0.02 0.02) = 0.113% kept HA THR 95 - HE3 TRP 51 16.63 +/- 2.03 1.187% * 2.1299% (0.96 0.02 0.02) = 0.063% HA PRO 86 - HE3 TRP 51 20.39 +/- 4.76 1.193% * 1.8149% (0.82 0.02 0.02) = 0.054% HA LYS+ 60 - HE3 TRP 51 12.13 +/- 2.16 3.870% * 0.4300% (0.19 0.02 0.02) = 0.042% HA SER 88 - HE3 TRP 51 21.55 +/- 4.61 0.859% * 1.4057% (0.63 0.02 0.02) = 0.030% HA HIS+ 14 - HE3 TRP 51 22.21 +/- 4.25 0.658% * 1.4926% (0.67 0.02 0.02) = 0.025% HA ALA 91 - HE3 TRP 51 21.57 +/- 4.63 0.703% * 1.1432% (0.51 0.02 0.02) = 0.020% HA ALA 37 - HE3 TRP 51 19.23 +/- 2.50 0.951% * 0.6041% (0.27 0.02 0.02) = 0.014% Distance limit 4.92 A violated in 0 structures by 0.01 A, kept. Peak 533 (6.92, 6.92, 119.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 534 (7.01, 7.00, 119.86 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 535 (7.09, 7.09, 119.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 536 (8.10, 6.73, 118.61 ppm): 5 chemical-shift based assignments, quality = 0.853, support = 0.491, residual support = 0.337: HN VAL 122 - QE TYR 83 5.93 +/- 2.37 37.898% * 76.9915% (0.95 0.54 0.41) = 81.702% kept HN CYS 121 - QE TYR 83 6.23 +/- 2.31 32.425% * 18.9582% (0.43 0.29 0.02) = 17.213% kept HN LYS+ 110 - QE TYR 83 13.84 +/- 3.91 11.097% * 1.3066% (0.43 0.02 0.02) = 0.406% kept HN GLY 26 - QE TYR 83 16.30 +/- 5.94 11.520% * 1.0938% (0.36 0.02 0.02) = 0.353% kept HN SER 88 - QE TYR 83 12.60 +/- 2.30 7.060% * 1.6500% (0.55 0.02 0.02) = 0.326% kept Distance limit 4.77 A violated in 2 structures by 0.56 A, kept. Peak 537 (2.45, 6.78, 118.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 538 (0.92, 6.78, 118.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 539 (7.48, 7.46, 114.83 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 540 (0.69, 6.94, 119.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 541 (1.23, 6.94, 119.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 542 (1.64, 6.94, 119.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 543 (3.12, 6.94, 119.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 544 (4.98, 6.94, 119.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 545 (6.94, 6.94, 119.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 546 (3.95, 6.73, 118.60 ppm): 3 chemical-shift based assignments, quality = 0.866, support = 1.59, residual support = 19.0: HA LEU 74 - QE TYR 83 3.93 +/- 1.60 70.728% * 98.3433% (0.87 1.59 19.08) = 99.613% kept HA1 GLY 114 - QE TYR 83 12.68 +/- 4.38 17.650% * 1.2937% (0.91 0.02 0.02) = 0.327% kept HB THR 96 - QE TYR 83 14.14 +/- 3.83 11.622% * 0.3629% (0.25 0.02 0.02) = 0.060% Distance limit 4.85 A violated in 2 structures by 0.31 A, kept. Peak 547 (4.70, 6.73, 118.60 ppm): 8 chemical-shift based assignments, quality = 0.298, support = 2.05, residual support = 66.4: HA TYR 83 - QE TYR 83 4.80 +/- 0.47 40.735% * 81.9449% (0.28 2.17 70.31) = 94.449% kept HA THR 39 - QE TYR 83 10.39 +/- 4.39 13.525% * 9.1440% (0.48 0.14 0.02) = 3.499% kept HA GLN 16 - QE TYR 83 13.13 +/- 5.12 10.868% * 2.3155% (0.87 0.02 0.02) = 0.712% kept HA VAL 99 - QE TYR 83 13.20 +/- 3.62 8.769% * 2.0446% (0.77 0.02 0.02) = 0.507% kept HA2 GLY 30 - QE TYR 83 11.74 +/- 3.58 8.656% * 1.0974% (0.41 0.02 0.02) = 0.269% kept HA ASN 89 - QE TYR 83 12.88 +/- 3.88 6.898% * 1.2878% (0.48 0.02 0.02) = 0.251% kept HA THR 61 - QE TYR 83 13.57 +/- 3.69 4.959% * 1.6814% (0.63 0.02 0.02) = 0.236% kept HA LYS+ 20 - QE TYR 83 11.43 +/- 2.63 5.589% * 0.4844% (0.18 0.02 0.02) = 0.077% Distance limit 5.04 A violated in 0 structures by 0.05 A, kept. Peak 548 (0.46, 6.73, 118.58 ppm): 2 chemical-shift based assignments, quality = 0.936, support = 3.08, residual support = 19.1: QD2 LEU 74 - QE TYR 83 3.73 +/- 1.27 76.161% * 99.6589% (0.94 3.08 19.08) = 99.893% kept QD2 LEU 43 - QE TYR 83 8.90 +/- 2.87 23.839% * 0.3411% (0.49 0.02 0.02) = 0.107% kept Distance limit 5.09 A violated in 0 structures by 0.07 A, kept. Peak 549 (-0.05, 6.73, 118.58 ppm): 1 chemical-shift based assignment, quality = 0.569, support = 3.3, residual support = 19.1: T QD1 LEU 74 - QE TYR 83 3.78 +/- 0.88 100.000% *100.0000% (0.57 10.00 3.30 19.08) = 100.000% kept Distance limit 4.98 A violated in 0 structures by 0.01 A, kept. Peak 550 (2.32, 7.06, 133.69 ppm): 8 chemical-shift based assignments, quality = 0.663, support = 3.69, residual support = 70.2: O T HB2 TYR 83 - QD TYR 83 2.60 +/- 0.18 77.522% * 97.1539% (0.66 10.0 10.00 3.69 70.31) = 99.818% kept HG2 PRO 112 - QD TYR 83 10.25 +/- 3.70 5.414% * 2.3208% (0.86 1.0 1.00 0.37 0.02) = 0.167% kept HB3 PRO 116 - QD TYR 83 13.46 +/- 4.13 4.323% * 0.0858% (0.58 1.0 1.00 0.02 0.02) = 0.005% HB3 PRO 86 - QD TYR 83 10.04 +/- 1.41 1.867% * 0.1402% (0.96 1.0 1.00 0.02 0.02) = 0.003% HA1 GLY 58 - QD TYR 83 13.97 +/- 4.74 1.968% * 0.0797% (0.54 1.0 1.00 0.02 0.02) = 0.002% HB3 PRO 35 - QD TYR 83 14.64 +/- 3.69 1.068% * 0.1411% (0.96 1.0 1.00 0.02 0.02) = 0.002% HG2 GLU- 64 - QD TYR 83 13.12 +/- 4.10 6.508% * 0.0204% (0.14 1.0 1.00 0.02 0.02) = 0.002% HB2 PRO 86 - QD TYR 83 10.92 +/- 1.26 1.330% * 0.0581% (0.40 1.0 1.00 0.02 0.02) = 0.001% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 551 (1.68, 7.06, 133.69 ppm): 8 chemical-shift based assignments, quality = 0.819, support = 2.59, residual support = 8.08: HG3 ARG+ 84 - QD TYR 83 4.79 +/- 1.10 35.704% * 56.3239% (0.86 3.11 11.65) = 68.783% kept HB3 LYS+ 81 - QD TYR 83 6.20 +/- 0.91 19.430% * 23.5813% (0.89 1.27 0.21) = 15.672% kept HB3 LYS+ 66 - QD TYR 83 7.84 +/- 3.19 24.206% * 18.4830% (0.55 1.62 0.20) = 15.303% kept HD3 LYS+ 55 - QD TYR 83 16.90 +/- 5.12 9.683% * 0.3893% (0.93 0.02 0.02) = 0.129% kept HG13 ILE 19 - QD TYR 83 12.27 +/- 2.90 3.191% * 0.3618% (0.86 0.02 0.02) = 0.039% HB3 MET 97 - QD TYR 83 12.26 +/- 3.18 3.644% * 0.2929% (0.70 0.02 0.02) = 0.037% HB ILE 100 - QD TYR 83 15.35 +/- 4.16 3.237% * 0.2447% (0.58 0.02 0.02) = 0.027% HB3 MET 126 - QD TYR 83 16.42 +/- 3.39 0.905% * 0.3230% (0.77 0.02 0.02) = 0.010% Distance limit 4.72 A violated in 0 structures by 0.02 A, kept. Peak 552 (0.90, 7.06, 133.69 ppm): 11 chemical-shift based assignments, quality = 0.754, support = 1.82, residual support = 4.08: QD1 LEU 67 - QD TYR 83 5.08 +/- 1.31 16.953% * 40.4019% (0.96 2.15 3.31) = 43.235% kept QG1 VAL 80 - QD TYR 83 4.70 +/- 1.07 19.560% * 21.1522% (0.66 1.64 4.54) = 26.116% kept QG2 VAL 80 - QD TYR 83 4.86 +/- 0.80 15.160% * 11.4266% (0.47 1.25 4.54) = 10.934% kept QG2 VAL 40 - QD TYR 83 9.58 +/- 3.81 12.276% * 13.2506% (0.93 0.73 1.14) = 10.268% kept HB2 ARG+ 84 - QD TYR 83 5.69 +/- 1.19 11.788% * 9.7477% (0.15 3.37 11.65) = 7.253% kept HG12 ILE 68 - QD TYR 83 8.34 +/- 2.73 11.624% * 2.6454% (0.30 0.46 0.02) = 1.941% kept QG1 VAL 47 - QD TYR 83 10.76 +/- 3.62 5.355% * 0.3721% (0.96 0.02 0.02) = 0.126% kept HG3 LYS+ 117 - QD TYR 83 13.52 +/- 4.02 2.267% * 0.3721% (0.96 0.02 0.02) = 0.053% QG2 VAL 87 - QD TYR 83 9.95 +/- 1.30 2.218% * 0.3623% (0.93 0.02 0.02) = 0.051% QG2 VAL 125 - QD TYR 83 10.99 +/- 2.31 2.064% * 0.1281% (0.33 0.02 0.02) = 0.017% HG3 LYS+ 110 - QD TYR 83 15.78 +/- 3.86 0.734% * 0.1409% (0.36 0.02 0.02) = 0.007% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 553 (0.46, 7.06, 133.69 ppm): 2 chemical-shift based assignments, quality = 0.961, support = 2.3, residual support = 19.0: QD2 LEU 74 - QD TYR 83 4.58 +/- 1.49 68.154% * 99.5454% (0.96 2.31 19.08) = 99.787% kept QD2 LEU 43 - QD TYR 83 8.74 +/- 2.95 31.846% * 0.4546% (0.51 0.02 0.02) = 0.213% kept Distance limit 5.04 A violated in 1 structures by 0.14 A, kept. Peak 554 (-0.05, 7.06, 133.69 ppm): 1 chemical-shift based assignment, quality = 0.585, support = 2.84, residual support = 19.1: T QD1 LEU 74 - QD TYR 83 4.47 +/- 1.40 100.000% *100.0000% (0.58 10.00 2.84 19.08) = 100.000% kept Distance limit 4.94 A violated in 2 structures by 0.35 A, kept. Peak 555 (7.20, 7.20, 125.23 ppm): 1 diagonal assignment: * HH2 TRP 51 - HH2 TRP 51 (1.00) kept Peak 556 (6.75, 7.33, 114.77 ppm): 4 chemical-shift based assignments, quality = 0.979, support = 1.76, residual support = 88.3: O HZ3 TRP 51 - HZ2 TRP 51 4.30 +/- 0.00 68.050% * 99.8940% (0.98 10.0 1.76 88.34) = 99.986% kept QE TYR 83 - HZ2 TRP 51 14.94 +/- 5.40 7.288% * 0.0795% (0.69 1.0 0.02 0.02) = 0.009% HZ3 TRP 51 - HN ILE 48 8.55 +/- 2.20 17.810% * 0.0156% (0.13 1.0 0.02 0.02) = 0.004% QE TYR 83 - HN ILE 48 12.57 +/- 3.34 6.852% * 0.0109% (0.09 1.0 0.02 0.02) = 0.001% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 557 (1.63, 7.19, 125.29 ppm): 9 chemical-shift based assignments, quality = 0.933, support = 1.43, residual support = 43.7: HG LEU 23 - HH2 TRP 51 2.90 +/- 0.71 71.104% * 57.1430% (0.95 1.50 48.18) = 90.418% kept HG12 ILE 101 - HH2 TRP 51 8.99 +/- 3.35 11.525% * 28.5715% (0.95 0.75 1.27) = 7.328% kept HB3 ARG+ 22 - HH2 TRP 51 8.04 +/- 1.41 8.852% * 10.8354% (0.32 0.83 0.02) = 2.134% kept HG LEU 43 - HH2 TRP 51 12.18 +/- 3.12 3.275% * 0.7568% (0.94 0.02 0.02) = 0.055% HB VAL 122 - HH2 TRP 51 18.48 +/- 5.09 1.829% * 0.7568% (0.94 0.02 0.02) = 0.031% HB ILE 68 - HH2 TRP 51 17.99 +/- 5.46 0.814% * 0.7568% (0.94 0.02 0.02) = 0.014% HG3 LYS+ 78 - HH2 TRP 51 19.36 +/- 5.93 0.640% * 0.6378% (0.79 0.02 0.02) = 0.009% HG2 LYS+ 110 - HH2 TRP 51 20.01 +/- 4.88 0.832% * 0.3717% (0.46 0.02 0.02) = 0.007% HD3 LYS+ 32 - HH2 TRP 51 14.10 +/- 2.04 1.130% * 0.1700% (0.21 0.02 0.02) = 0.004% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 558 (1.00, 7.19, 125.29 ppm): 1 chemical-shift based assignment, quality = 0.877, support = 0.02, residual support = 0.02: QG1 VAL 99 - HH2 TRP 51 6.76 +/- 3.22 100.000% *100.0000% (0.88 0.02 0.02) = 100.000% kept Distance limit 4.83 A violated in 9 structures by 2.46 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. Peak 560 (7.11, 7.32, 133.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 561 (0.01, 7.34, 131.43 ppm): 1 chemical-shift based assignment, quality = 0.8, support = 4.59, residual support = 54.6: T QG2 ILE 19 - QE PHE 34 3.25 +/- 0.81 100.000% *100.0000% (0.80 10.00 4.59 54.64) = 100.000% kept Distance limit 4.87 A violated in 0 structures by 0.01 A, kept. Peak 562 (-0.11, 7.34, 131.43 ppm): 1 chemical-shift based assignment, quality = 0.8, support = 2.89, residual support = 9.7: T QD1 LEU 43 - QE PHE 34 3.59 +/- 1.28 100.000% *100.0000% (0.80 10.00 2.89 9.70) = 100.000% kept Distance limit 5.04 A violated in 1 structures by 0.13 A, kept. Peak 563 (0.01, 7.32, 133.42 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 5.34, residual support = 54.6: T QG2 ILE 19 - QD PHE 34 3.05 +/- 0.93 100.000% *100.0000% (0.87 10.00 5.34 54.64) = 100.000% kept Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 564 (-0.12, 7.32, 133.42 ppm): 1 chemical-shift based assignment, quality = 0.411, support = 2.89, residual support = 9.7: T QD1 LEU 43 - QD PHE 34 3.56 +/- 1.58 100.000% *100.0000% (0.41 10.00 2.89 9.70) = 100.000% kept Distance limit 4.84 A violated in 2 structures by 0.27 A, kept. Peak 565 (3.16, 7.34, 131.42 ppm): 5 chemical-shift based assignments, quality = 0.899, support = 2.67, residual support = 46.3: T HB3 PHE 34 - QE PHE 34 4.47 +/- 0.05 63.453% * 99.2291% (0.90 10.00 2.67 46.42) = 99.837% kept HD3 ARG+ 84 - QE PHE 34 11.52 +/- 4.48 20.146% * 0.4253% (0.65 1.00 0.12 0.02) = 0.136% kept T HA1 GLY 58 - QE PHE 34 12.71 +/- 2.73 4.678% * 0.2267% (0.21 10.00 0.02 0.02) = 0.017% HB3 HIS+ 98 - QE PHE 34 10.90 +/- 2.25 7.284% * 0.0511% (0.46 1.00 0.02 0.02) = 0.006% HD2 ARG+ 53 - QE PHE 34 14.49 +/- 3.70 4.439% * 0.0679% (0.62 1.00 0.02 0.02) = 0.005% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 566 (2.61, 7.34, 131.42 ppm): 6 chemical-shift based assignments, quality = 0.857, support = 2.76, residual support = 43.9: T HB2 PHE 34 - QE PHE 34 4.50 +/- 0.04 55.692% * 89.4611% (0.85 10.00 2.81 46.42) = 94.542% kept HE2 LYS+ 20 - QE PHE 34 6.50 +/- 2.02 30.238% * 9.3639% (0.93 1.00 1.92 0.93) = 5.373% kept T HA1 GLY 58 - QE PHE 34 12.71 +/- 2.73 4.011% * 0.9943% (0.95 10.00 0.02 0.02) = 0.076% HG2 MET 118 - QE PHE 34 15.83 +/- 4.26 3.167% * 0.0799% (0.76 1.00 0.02 0.02) = 0.005% HB2 ASP- 25 - QE PHE 34 15.29 +/- 2.66 1.703% * 0.0865% (0.83 1.00 0.02 0.02) = 0.003% HG2 PRO 112 - QE PHE 34 13.64 +/- 3.33 5.188% * 0.0142% (0.14 1.00 0.02 0.02) = 0.001% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 567 (2.80, 7.34, 131.42 ppm): 7 chemical-shift based assignments, quality = 0.942, support = 3.93, residual support = 36.8: T HE3 LYS+ 32 - QE PHE 34 3.72 +/- 0.82 68.310% * 98.0120% (0.94 10.00 3.94 36.83) = 99.904% kept T HA1 GLY 58 - QE PHE 34 12.71 +/- 2.73 3.550% * 0.8520% (0.82 10.00 0.02 0.02) = 0.045% T HE3 LYS+ 111 - QE PHE 34 16.92 +/- 4.22 1.910% * 0.8868% (0.85 10.00 0.02 0.02) = 0.025% HB3 ASN 89 - QE PHE 34 13.19 +/- 4.32 14.845% * 0.0756% (0.73 1.00 0.02 0.02) = 0.017% HA2 GLY 58 - QE PHE 34 12.87 +/- 2.76 3.356% * 0.0987% (0.95 1.00 0.02 0.02) = 0.005% HB2 ASN 119 - QE PHE 34 13.89 +/- 3.77 3.637% * 0.0443% (0.43 1.00 0.02 0.02) = 0.002% HB3 ASN 119 - QE PHE 34 13.97 +/- 3.86 4.392% * 0.0305% (0.29 1.00 0.02 0.02) = 0.002% Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 569 (1.32, 7.35, 131.45 ppm): 3 chemical-shift based assignments, quality = 0.765, support = 1.45, residual support = 3.5: T QG2 THR 46 - QE PHE 34 5.60 +/- 2.07 84.725% * 99.9199% (0.76 10.00 1.45 3.50) = 99.993% kept QB ALA 103 - QE PHE 34 15.99 +/- 2.17 7.720% * 0.0546% (0.30 1.00 0.02 0.02) = 0.005% HB2 LYS+ 55 - QE PHE 34 15.40 +/- 3.60 7.555% * 0.0255% (0.14 1.00 0.02 0.02) = 0.002% Distance limit 4.39 A violated in 11 structures by 1.68 A, kept. Peak 570 (1.32, 7.04, 130.39 ppm): 3 chemical-shift based assignments, quality = 0.927, support = 3.59, residual support = 9.43: T QG2 THR 46 - QE PHE 21 3.43 +/- 1.51 88.229% * 99.9418% (0.93 10.00 3.59 9.43) = 99.996% kept QB ALA 103 - QE PHE 21 13.00 +/- 1.87 5.870% * 0.0397% (0.37 1.00 0.02 0.02) = 0.003% HB2 LYS+ 55 - QE PHE 21 12.14 +/- 2.04 5.901% * 0.0185% (0.17 1.00 0.02 0.02) = 0.001% Distance limit 4.86 A violated in 1 structures by 0.19 A, kept. Peak 571 (1.63, 7.04, 130.39 ppm): 9 chemical-shift based assignments, quality = 0.793, support = 2.05, residual support = 20.6: HG LEU 43 - QE PHE 21 3.71 +/- 1.13 47.097% * 46.8920% (0.82 2.24 24.77) = 81.756% kept HB ILE 68 - QE PHE 21 12.87 +/- 4.12 13.699% * 20.9735% (0.82 1.00 0.10) = 10.636% kept HB3 ARG+ 22 - QE PHE 21 8.09 +/- 0.62 5.783% * 24.7920% (0.59 1.63 6.57) = 5.307% kept HB3 LYS+ 66 - QE PHE 21 9.65 +/- 3.12 9.412% * 5.6192% (0.15 1.45 0.02) = 1.958% kept HG12 ILE 101 - QE PHE 21 9.81 +/- 2.17 7.482% * 0.4344% (0.85 0.02 0.02) = 0.120% kept HG LEU 23 - QE PHE 21 8.02 +/- 1.18 6.471% * 0.4623% (0.90 0.02 1.04) = 0.111% kept HG3 LYS+ 78 - QE PHE 21 13.53 +/- 3.90 5.697% * 0.2835% (0.55 0.02 0.02) = 0.060% HB VAL 122 - QE PHE 21 13.37 +/- 2.73 2.921% * 0.4183% (0.82 0.02 0.02) = 0.045% HG2 LYS+ 110 - QE PHE 21 16.12 +/- 2.97 1.438% * 0.1249% (0.24 0.02 0.02) = 0.007% Distance limit 4.93 A violated in 0 structures by 0.01 A, kept. Peak 572 (0.10, 7.04, 130.39 ppm): 1 chemical-shift based assignment, quality = 0.634, support = 4.36, residual support = 21.8: T QG2 VAL 47 - QE PHE 21 2.75 +/- 0.95 100.000% *100.0000% (0.63 10.00 4.36 21.82) = 100.000% kept Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 575 (0.01, 7.04, 130.39 ppm): 1 chemical-shift based assignment, quality = 0.749, support = 1.45, residual support = 5.66: T QG2 ILE 19 - QE PHE 21 3.41 +/- 0.84 100.000% *100.0000% (0.75 10.00 1.45 5.66) = 100.000% kept Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 148 with one assignment possibility : 13 with multiple assignment possibilities : 66 with given assignment possibilities : 0 with unique volume contribution : 30 with multiple volume contributions : 49 eliminated by violation filter : 4 Peaks: selected : 241 without assignment : 153 with assignment : 88 with unique assignment : 41 with multiple assignment : 47 with reference assignment : 27 with identical reference assignment : 22 with compatible reference assignment : 4 with incompatible reference assignment : 0 with additional reference assignment : 1 with additional assignment : 62 Atoms with eliminated volume contribution > 2.5: Peak 1 (4.09, 9.49, 134.56 ppm): 8 chemical-shift based assignments, quality = 0.566, support = 2.0, residual support = 14.5: * O HA ALA 70 - HN ALA 70 2.39 +/- 0.18 96.605% * 99.4472% (0.57 10.0 2.00 14.51) = 99.998% kept HA VAL 125 - HN ALA 70 13.72 +/- 4.45 1.353% * 0.0438% (0.25 1.0 0.02 0.02) = 0.001% HA THR 24 - HN ALA 70 23.06 +/- 7.60 0.350% * 0.1621% (0.92 1.0 0.02 0.02) = 0.001% HA LYS+ 63 - HN ALA 70 18.53 +/- 2.75 0.323% * 0.1065% (0.61 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN ALA 70 20.73 +/- 4.41 0.252% * 0.1152% (0.66 1.0 0.02 0.02) = 0.000% HB2 SER 49 - HN ALA 70 20.70 +/- 4.40 0.293% * 0.0542% (0.31 1.0 0.02 0.02) = 0.000% HB THR 38 - HN ALA 70 19.66 +/- 4.51 0.515% * 0.0271% (0.15 1.0 0.02 0.02) = 0.000% HA THR 46 - HN ALA 70 19.87 +/- 4.53 0.310% * 0.0438% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2 (9.49, 9.49, 134.56 ppm): 1 diagonal assignment: * HN ALA 70 - HN ALA 70 (0.98) kept Peak 5 (4.94, 9.50, 134.56 ppm): 4 chemical-shift based assignments, quality = 0.803, support = 0.02, residual support = 0.02: HA ILE 101 - HN ALA 70 18.86 +/- 5.68 26.648% * 37.1834% (0.98 0.02 0.02) = 38.691% kept HA HIS+ 98 - HN ALA 70 18.66 +/- 6.20 25.907% * 33.4214% (0.88 0.02 0.02) = 33.810% kept HA ALA 33 - HN ALA 70 20.70 +/- 5.18 24.264% * 21.0984% (0.55 0.02 0.02) = 19.990% kept HA MET 97 - HN ALA 70 19.34 +/- 6.09 23.180% * 8.2967% (0.22 0.02 0.02) = 7.510% kept Distance limit 5.50 A violated in 20 structures by 8.66 A, eliminated. Peak unassigned. Peak 6 (9.24, 9.25, 131.84 ppm): 1 diagonal assignment: * HN ILE 100 - HN ILE 100 (0.83) kept Peak 7 (4.68, 9.25, 131.84 ppm): 7 chemical-shift based assignments, quality = 0.373, support = 3.28, residual support = 28.8: * O HA VAL 99 - HN ILE 100 2.38 +/- 0.14 94.710% * 99.2360% (0.37 10.0 3.28 28.84) = 99.995% kept HA THR 61 - HN ILE 100 11.93 +/- 3.96 3.020% * 0.0659% (0.25 1.0 0.02 0.02) = 0.002% HA TYR 83 - HN ILE 100 17.30 +/- 4.27 0.722% * 0.2021% (0.76 1.0 0.02 0.02) = 0.002% HA ASN 89 - HN ILE 100 20.45 +/- 4.02 0.256% * 0.2501% (0.94 1.0 0.02 0.02) = 0.001% HA GLN 16 - HN ILE 100 19.12 +/- 3.35 0.341% * 0.1391% (0.52 1.0 0.02 0.02) = 0.001% HA THR 39 - HN ILE 100 15.44 +/- 3.08 0.612% * 0.0408% (0.15 1.0 0.02 0.02) = 0.000% HA LYS+ 120 - HN ILE 100 19.35 +/- 4.31 0.340% * 0.0659% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 8 (0.90, 9.25, 131.84 ppm): 11 chemical-shift based assignments, quality = 0.937, support = 0.366, residual support = 0.216: QD1 LEU 67 - HN ILE 100 12.27 +/- 3.98 14.572% * 71.5762% (1.00 0.44 0.27) = 79.709% kept QG1 VAL 47 - HN ILE 100 8.59 +/- 3.65 26.829% * 3.2031% (0.99 0.02 0.02) = 6.567% kept HG12 ILE 68 - HN ILE 100 16.15 +/- 5.11 8.063% * 9.1735% (0.31 0.18 0.02) = 5.653% kept QG2 VAL 40 - HN ILE 100 12.16 +/- 3.10 12.968% * 3.1188% (0.96 0.02 0.02) = 3.091% kept QG1 VAL 80 - HN ILE 100 14.10 +/- 4.48 8.679% * 2.2198% (0.68 0.02 0.02) = 1.472% kept QG2 VAL 80 - HN ILE 100 14.07 +/- 4.26 9.029% * 1.5730% (0.48 0.02 0.02) = 1.085% kept HG3 LYS+ 110 - HN ILE 100 17.92 +/- 4.94 8.311% * 1.2129% (0.37 0.02 0.02) = 0.770% kept QG2 VAL 87 - HN ILE 100 17.82 +/- 2.93 2.834% * 3.1188% (0.96 0.02 0.02) = 0.675% kept HG3 LYS+ 117 - HN ILE 100 21.13 +/- 4.89 2.530% * 3.2031% (0.99 0.02 0.02) = 0.619% kept QG2 VAL 125 - HN ILE 100 19.85 +/- 4.02 2.654% * 1.1023% (0.34 0.02 0.02) = 0.224% kept HB2 ARG+ 84 - HN ILE 100 17.79 +/- 4.40 3.531% * 0.4986% (0.15 0.02 0.02) = 0.135% kept Reference assignment not found: HG LEU 74 - HN ILE 100 Distance limit 4.87 A violated in 8 structures by 1.31 A, kept. Not enough total support, support cutoff is 0.48 Peak unassigned. Peak 9 (1.64, 9.25, 131.84 ppm): 11 chemical-shift based assignments, quality = 0.27, support = 5.24, residual support = 84.7: * O HB ILE 100 - HN ILE 100 2.59 +/- 0.45 70.907% * 65.2369% (0.25 10.0 5.36 88.06) = 95.057% kept HG12 ILE 101 - HN ILE 100 6.65 +/- 1.10 6.870% * 30.5894% (0.68 1.0 3.40 22.19) = 4.318% kept HB3 ARG+ 22 - HN ILE 100 8.62 +/- 3.88 8.867% * 3.2138% (0.80 1.0 0.31 0.02) = 0.586% kept HG LEU 23 - HN ILE 100 9.16 +/- 2.85 5.615% * 0.1999% (0.76 1.0 0.02 0.02) = 0.023% HB ILE 68 - HN ILE 100 16.23 +/- 5.96 1.571% * 0.1692% (0.64 1.0 0.02 0.02) = 0.005% HG LEU 43 - HN ILE 100 12.49 +/- 2.55 1.107% * 0.1692% (0.64 1.0 0.02 0.02) = 0.004% HB3 LYS+ 66 - HN ILE 100 13.29 +/- 4.32 1.350% * 0.0727% (0.28 1.0 0.02 0.02) = 0.002% HB VAL 122 - HN ILE 100 17.43 +/- 4.32 0.492% * 0.1692% (0.64 1.0 0.02 0.02) = 0.002% HB3 MET 97 - HN ILE 100 9.69 +/- 0.59 1.667% * 0.0458% (0.17 1.0 0.02 0.02) = 0.002% HG3 LYS+ 78 - HN ILE 100 18.80 +/- 4.30 0.433% * 0.0982% (0.37 1.0 0.02 0.02) = 0.001% HG2 LYS+ 110 - HN ILE 100 18.05 +/- 5.11 1.120% * 0.0354% (0.13 1.0 0.02 0.02) = 0.001% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 10 (1.02, 9.25, 131.84 ppm): 2 chemical-shift based assignments, quality = 0.722, support = 3.56, residual support = 28.8: QG1 VAL 99 - HN ILE 100 2.96 +/- 0.70 93.438% * 99.5646% (0.72 3.57 28.84) = 99.969% kept HG3 LYS+ 20 - HN ILE 100 11.51 +/- 2.54 6.562% * 0.4354% (0.56 0.02 0.02) = 0.031% Reference assignment not found: HG LEU 74 - HN ILE 100 Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 11 (9.07, 9.25, 131.84 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 0.02, residual support = 0.02: * T HN LYS+ 66 - HN ILE 100 13.17 +/- 4.42 56.091% * 90.4009% (0.92 10.00 0.02 0.02) = 92.326% kept HN GLU- 54 - HN ILE 100 15.40 +/- 3.68 43.909% * 9.5991% (0.98 1.00 0.02 0.02) = 7.674% kept Distance limit 5.29 A violated in 20 structures by 6.12 A, eliminated. Peak unassigned. Peak 12 (4.46, 9.25, 131.84 ppm): 8 chemical-shift based assignments, quality = 0.863, support = 5.85, residual support = 88.0: * O HA ILE 100 - HN ILE 100 2.79 +/- 0.07 83.391% * 99.5389% (0.86 10.0 5.85 88.06) = 99.983% kept HA GLU- 50 - HN ILE 100 11.17 +/- 3.44 9.010% * 0.1059% (0.92 1.0 0.02 0.02) = 0.011% HA GLN 102 - HN ILE 100 8.08 +/- 0.42 3.561% * 0.0995% (0.86 1.0 0.02 0.02) = 0.004% HA LYS+ 32 - HN ILE 100 15.86 +/- 2.86 0.884% * 0.0559% (0.48 1.0 0.02 0.02) = 0.001% HB THR 24 - HN ILE 100 12.02 +/- 3.43 1.870% * 0.0177% (0.15 1.0 0.02 0.02) = 0.000% HA MET 118 - HN ILE 100 21.00 +/- 4.18 0.268% * 0.0877% (0.76 1.0 0.02 0.02) = 0.000% HA MET 126 - HN ILE 100 26.97 +/- 5.28 0.216% * 0.0788% (0.68 1.0 0.02 0.02) = 0.000% HA LYS+ 111 - HN ILE 100 16.36 +/- 4.56 0.801% * 0.0155% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 13 (0.77, 9.25, 131.84 ppm): 4 chemical-shift based assignments, quality = 0.2, support = 4.53, residual support = 83.3: QD1 ILE 100 - HN ILE 100 2.67 +/- 0.87 80.949% * 66.5642% (0.20 4.70 88.06) = 94.554% kept QG2 ILE 48 - HN ILE 100 8.71 +/- 3.43 9.741% * 29.8914% (0.27 1.54 0.42) = 5.109% kept HG3 LYS+ 66 - HN ILE 100 12.95 +/- 4.85 7.207% * 2.3037% (0.17 0.18 0.02) = 0.291% kept HG3 LYS+ 44 - HN ILE 100 12.82 +/- 4.21 2.103% * 1.2407% (0.86 0.02 0.02) = 0.046% Reference assignment not found: HG12 ILE 100 - HN ILE 100 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 14 (9.28, 9.29, 130.07 ppm): 1 diagonal assignment: * HN LEU 23 - HN LEU 23 (0.90) kept Peak 15 (5.17, 9.29, 130.07 ppm): 1 chemical-shift based assignment, quality = 0.646, support = 2.97, residual support = 6.52: * O HA ARG+ 22 - HN LEU 23 2.27 +/- 0.06 100.000% *100.0000% (0.65 10.0 2.97 6.52) = 100.000% kept Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 16 (1.63, 9.29, 130.07 ppm): 8 chemical-shift based assignments, quality = 0.877, support = 4.07, residual support = 97.6: * HG LEU 23 - HN LEU 23 3.77 +/- 0.76 47.019% * 56.8645% (0.96 4.53 132.91) = 72.448% kept HB3 ARG+ 22 - HN LEU 23 4.50 +/- 0.22 29.744% * 23.6018% (0.53 3.45 6.52) = 19.022% kept HG12 ILE 101 - HN LEU 23 8.70 +/- 3.83 16.875% * 18.5855% (0.92 1.55 0.61) = 8.498% kept HG LEU 43 - HN LEU 23 12.14 +/- 2.24 1.989% * 0.2332% (0.90 0.02 0.02) = 0.013% HB ILE 68 - HN LEU 23 18.29 +/- 5.66 1.117% * 0.2332% (0.90 0.02 0.02) = 0.007% HG3 LYS+ 78 - HN LEU 23 18.95 +/- 5.91 1.429% * 0.1682% (0.65 0.02 0.02) = 0.007% HB VAL 122 - HN LEU 23 18.64 +/- 4.44 0.563% * 0.2332% (0.90 0.02 0.02) = 0.004% HG2 LYS+ 110 - HN LEU 23 19.81 +/- 5.79 1.264% * 0.0803% (0.31 0.02 0.02) = 0.003% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 17 (1.92, 9.29, 130.07 ppm): 16 chemical-shift based assignments, quality = 0.997, support = 5.94, residual support = 129.5: * O HB2 LEU 23 - HN LEU 23 3.55 +/- 0.33 58.000% * 90.2970% (1.00 10.0 6.06 132.91) = 96.940% kept HB ILE 29 - HN LEU 23 5.78 +/- 1.01 18.083% * 9.0913% (0.94 1.0 2.13 21.63) = 3.043% kept HB3 ARG+ 53 - HN LEU 23 12.54 +/- 3.54 4.998% * 0.0405% (0.45 1.0 0.02 0.02) = 0.004% HB3 GLU- 56 - HN LEU 23 13.94 +/- 2.74 1.611% * 0.0901% (1.00 1.0 0.02 0.02) = 0.003% HB3 GLN 102 - HN LEU 23 12.88 +/- 3.02 2.212% * 0.0656% (0.73 1.0 0.02 0.02) = 0.003% HB2 GLU- 75 - HN LEU 23 15.43 +/- 5.65 2.805% * 0.0308% (0.34 1.0 0.02 0.18) = 0.002% HB2 PRO 112 - HN LEU 23 17.28 +/- 4.37 1.101% * 0.0688% (0.76 1.0 0.02 0.02) = 0.001% HB3 LYS+ 55 - HN LEU 23 12.08 +/- 3.69 3.648% * 0.0179% (0.20 1.0 0.02 0.02) = 0.001% HG3 PRO 31 - HN LEU 23 10.21 +/- 1.62 3.024% * 0.0158% (0.17 1.0 0.02 0.02) = 0.001% HD3 LYS+ 63 - HN LEU 23 18.05 +/- 1.85 0.540% * 0.0810% (0.90 1.0 0.02 0.02) = 0.001% HB2 PRO 116 - HN LEU 23 20.98 +/- 6.17 0.664% * 0.0584% (0.65 1.0 0.02 0.02) = 0.001% HG2 PRO 112 - HN LEU 23 16.42 +/- 4.28 1.171% * 0.0288% (0.32 1.0 0.02 0.02) = 0.001% HB2 GLU- 10 - HN LEU 23 22.41 +/- 3.51 0.325% * 0.0584% (0.65 1.0 0.02 0.02) = 0.000% HB3 CYS 123 - HN LEU 23 22.39 +/- 4.82 0.404% * 0.0279% (0.31 1.0 0.02 0.02) = 0.000% HG2 GLU- 18 - HN LEU 23 15.80 +/- 0.97 0.723% * 0.0139% (0.15 1.0 0.02 0.02) = 0.000% HB3 GLN 16 - HN LEU 23 17.84 +/- 3.21 0.694% * 0.0139% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 18 (0.27, 9.29, 130.07 ppm): 2 chemical-shift based assignments, quality = 0.341, support = 5.75, residual support = 132.9: * QD2 LEU 23 - HN LEU 23 2.41 +/- 0.82 98.681% * 99.7173% (0.34 5.75 132.91) = 99.996% kept QG1 VAL 122 - HN LEU 23 15.41 +/- 4.13 1.319% * 0.2827% (0.28 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 19 (3.28, 9.29, 130.07 ppm): 2 chemical-shift based assignments, quality = 0.983, support = 0.02, residual support = 0.02: HD3 ARG+ 53 - HN LEU 23 12.71 +/- 4.17 66.562% * 49.7222% (0.98 0.02 0.02) = 66.314% kept HE3 LYS+ 63 - HN LEU 23 19.07 +/- 2.24 33.438% * 50.2778% (0.99 0.02 0.02) = 33.686% kept Reference assignment not found: HA LEU 23 - HN LEU 23 Distance limit 5.50 A violated in 19 structures by 6.54 A, eliminated. Peak unassigned. Peak 20 (1.38, 9.29, 130.07 ppm): 12 chemical-shift based assignments, quality = 0.443, support = 2.94, residual support = 6.39: * HG3 ARG+ 22 - HN LEU 23 4.24 +/- 0.70 47.311% * 84.6473% (0.45 2.99 6.52) = 97.814% kept HG13 ILE 100 - HN LEU 23 11.46 +/- 3.26 7.789% * 7.5352% (0.17 0.68 0.02) = 1.433% kept HD3 LYS+ 20 - HN LEU 23 6.71 +/- 1.32 16.169% * 0.5657% (0.45 0.02 2.51) = 0.223% kept HB3 LYS+ 20 - HN LEU 23 8.26 +/- 0.88 8.405% * 0.9642% (0.76 0.02 2.51) = 0.198% kept HG2 LYS+ 78 - HN LEU 23 19.45 +/- 6.33 3.196% * 1.2505% (0.99 0.02 0.02) = 0.098% QG2 THR 39 - HN LEU 23 13.67 +/- 2.79 2.070% * 1.2367% (0.98 0.02 0.02) = 0.063% HG13 ILE 68 - HN LEU 23 18.03 +/- 5.39 1.702% * 1.0944% (0.87 0.02 0.02) = 0.046% HG3 LYS+ 81 - HN LEU 23 19.93 +/- 6.60 2.769% * 0.5657% (0.45 0.02 0.02) = 0.038% HG LEU 67 - HN LEU 23 15.93 +/- 5.70 6.582% * 0.1947% (0.15 0.02 0.02) = 0.031% HB3 LEU 17 - HN LEU 23 15.37 +/- 2.93 1.689% * 0.7143% (0.57 0.02 0.02) = 0.029% QB ALA 11 - HN LEU 23 18.80 +/- 3.53 0.725% * 1.0103% (0.80 0.02 0.02) = 0.018% QB ALA 93 - HN LEU 23 14.98 +/- 1.90 1.593% * 0.2210% (0.17 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 21 (1.74, 9.29, 130.07 ppm): 6 chemical-shift based assignments, quality = 0.996, support = 6.1, residual support = 132.9: O HB3 LEU 23 - HN LEU 23 3.03 +/- 0.53 94.150% * 99.6863% (1.00 10.0 6.10 132.91) = 99.995% kept HB ILE 48 - HN LEU 23 11.91 +/- 2.09 2.470% * 0.0979% (0.98 1.0 0.02 0.02) = 0.003% HB2 LYS+ 117 - HN LEU 23 21.49 +/- 6.09 0.997% * 0.0990% (0.99 1.0 0.02 0.02) = 0.001% HB2 LEU 17 - HN LEU 23 15.66 +/- 3.25 0.928% * 0.0835% (0.83 1.0 0.02 0.02) = 0.001% HB3 GLU- 18 - HN LEU 23 15.25 +/- 0.89 0.913% * 0.0135% (0.14 1.0 0.02 0.02) = 0.000% HB2 GLN 16 - HN LEU 23 18.62 +/- 3.49 0.542% * 0.0198% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 22 (9.07, 9.08, 129.85 ppm): 1 diagonal assignment: * HN LYS+ 66 - HN LYS+ 66 (0.92) kept Peak 23 (4.18, 9.08, 129.85 ppm): 6 chemical-shift based assignments, quality = 0.673, support = 0.0637, residual support = 0.02: HB THR 106 - HN LYS+ 66 16.48 +/- 7.51 13.294% * 37.8909% (0.49 0.11 0.02) = 31.639% kept HA VAL 73 - HN LYS+ 66 9.26 +/- 2.59 32.092% * 13.7259% (0.99 0.02 0.02) = 27.668% kept HA VAL 105 - HN LYS+ 66 16.53 +/- 6.30 10.949% * 30.2163% (0.49 0.09 0.02) = 20.781% kept HB3 SER 49 - HN LYS+ 66 12.39 +/- 4.55 19.359% * 12.2885% (0.89 0.02 0.02) = 14.943% kept HA ASP- 82 - HN LYS+ 66 14.47 +/- 4.93 19.599% * 3.4531% (0.25 0.02 0.02) = 4.251% kept HA VAL 87 - HN LYS+ 66 19.01 +/- 4.46 4.707% * 2.4253% (0.17 0.02 0.02) = 0.717% kept Distance limit 4.25 A violated in 12 structures by 2.76 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. Peak 24 (0.72, 9.08, 129.85 ppm): 7 chemical-shift based assignments, quality = 0.583, support = 2.37, residual support = 14.4: * HG3 LYS+ 66 - HN LYS+ 66 3.64 +/- 0.88 41.412% * 48.9547% (0.53 2.88 19.21) = 73.163% kept QG2 ILE 101 - HN LYS+ 66 10.49 +/- 5.50 19.582% * 27.4420% (0.71 1.19 1.53) = 19.393% kept QG2 ILE 48 - HN LYS+ 66 8.68 +/- 2.70 8.413% * 14.0823% (0.75 0.58 0.02) = 4.276% kept QD1 ILE 68 - HN LYS+ 66 6.46 +/- 1.50 13.059% * 3.8384% (0.87 0.14 0.02) = 1.809% kept HG LEU 74 - HN LYS+ 66 9.02 +/- 1.58 6.827% * 4.7638% (0.96 0.15 1.14) = 1.174% kept QG1 VAL 40 - HN LYS+ 66 11.39 +/- 3.53 6.329% * 0.5791% (0.90 0.02 0.02) = 0.132% kept QG2 THR 96 - HN LYS+ 66 14.70 +/- 4.50 4.378% * 0.3397% (0.53 0.02 0.02) = 0.054% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 25 (1.65, 9.08, 129.85 ppm): 13 chemical-shift based assignments, quality = 0.524, support = 3.4, residual support = 19.0: O HB3 LYS+ 66 - HN LYS+ 66 3.41 +/- 0.39 51.792% * 94.2883% (0.53 10.0 3.44 19.21) = 98.628% kept * HG12 ILE 101 - HN LYS+ 66 12.26 +/- 6.31 15.630% * 3.8956% (0.41 1.0 1.06 1.53) = 1.230% kept HB ILE 68 - HN LYS+ 66 8.05 +/- 0.85 4.735% * 1.1021% (0.37 1.0 0.33 0.02) = 0.105% kept HB VAL 122 - HN LYS+ 66 10.59 +/- 3.76 13.057% * 0.0673% (0.37 1.0 0.02 0.02) = 0.018% HB3 ARG+ 22 - HN LYS+ 66 16.36 +/- 4.28 1.147% * 0.1757% (0.98 1.0 0.02 0.02) = 0.004% HG LEU 23 - HN LYS+ 66 14.27 +/- 4.23 1.791% * 0.0872% (0.49 1.0 0.02 0.02) = 0.003% HB ILE 100 - HN LYS+ 66 13.70 +/- 4.77 1.576% * 0.0872% (0.49 1.0 0.02 0.02) = 0.003% HB3 MET 97 - HN LYS+ 66 15.33 +/- 4.52 1.599% * 0.0673% (0.37 1.0 0.02 0.02) = 0.002% HG LEU 43 - HN LYS+ 66 12.88 +/- 2.69 1.507% * 0.0673% (0.37 1.0 0.02 0.02) = 0.002% HG3 LYS+ 78 - HN LYS+ 66 13.84 +/- 4.18 2.999% * 0.0314% (0.17 1.0 0.02 0.02) = 0.002% HG3 ARG+ 84 - HN LYS+ 66 13.71 +/- 4.03 2.054% * 0.0399% (0.22 1.0 0.02 0.02) = 0.002% HB3 LYS+ 81 - HN LYS+ 66 15.47 +/- 4.33 1.630% * 0.0355% (0.20 1.0 0.02 0.02) = 0.001% HB3 MET 126 - HN LYS+ 66 19.70 +/- 4.13 0.483% * 0.0553% (0.31 1.0 0.02 0.02) = 0.001% Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 26 (1.84, 9.08, 129.85 ppm): 11 chemical-shift based assignments, quality = 0.998, support = 2.69, residual support = 19.2: * O HB2 LYS+ 66 - HN LYS+ 66 2.96 +/- 0.52 53.308% * 99.5009% (1.00 10.0 2.69 19.21) = 99.958% kept HB2 PRO 59 - HN LYS+ 66 11.58 +/- 4.66 8.260% * 0.0831% (0.83 1.0 0.02 0.02) = 0.013% HB3 LYS+ 60 - HN LYS+ 66 11.37 +/- 3.72 6.716% * 0.0831% (0.83 1.0 0.02 0.02) = 0.011% HB2 PRO 104 - HN LYS+ 66 16.35 +/- 5.74 4.228% * 0.0760% (0.76 1.0 0.02 0.02) = 0.006% HG2 PRO 112 - HN LYS+ 66 9.81 +/- 4.70 17.147% * 0.0161% (0.16 1.0 0.02 0.02) = 0.005% HB3 LYS+ 72 - HN LYS+ 66 11.21 +/- 2.44 1.929% * 0.0797% (0.80 1.0 0.02 0.02) = 0.003% HG3 LYS+ 108 - HN LYS+ 66 15.53 +/- 5.52 1.689% * 0.0339% (0.34 1.0 0.02 0.02) = 0.001% HB2 GLU- 109 - HN LYS+ 66 15.86 +/- 6.31 3.537% * 0.0154% (0.15 1.0 0.02 0.02) = 0.001% HD3 LYS+ 117 - HN LYS+ 66 16.58 +/- 4.56 1.195% * 0.0373% (0.37 1.0 0.02 0.02) = 0.001% HB VAL 94 - HN LYS+ 66 18.49 +/- 4.97 0.671% * 0.0523% (0.53 1.0 0.02 0.02) = 0.001% HD3 LYS+ 72 - HN LYS+ 66 12.58 +/- 2.61 1.320% * 0.0222% (0.22 1.0 0.02 0.02) = 0.001% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 27 (4.42, 9.08, 129.85 ppm): 11 chemical-shift based assignments, quality = 0.945, support = 3.07, residual support = 19.2: * O HA LYS+ 66 - HN LYS+ 66 2.88 +/- 0.04 73.473% * 99.4850% (0.94 10.0 3.08 19.21) = 99.982% kept HA LYS+ 111 - HN LYS+ 66 13.05 +/- 4.88 4.728% * 0.0912% (0.87 1.0 0.02 0.02) = 0.006% HA PRO 112 - HN LYS+ 66 12.18 +/- 4.45 4.423% * 0.0472% (0.45 1.0 0.02 0.02) = 0.003% HA PRO 104 - HN LYS+ 66 16.25 +/- 6.17 6.839% * 0.0292% (0.28 1.0 0.02 0.02) = 0.003% HA PRO 116 - HN LYS+ 66 14.21 +/- 5.15 2.713% * 0.0553% (0.53 1.0 0.02 0.02) = 0.002% HB THR 24 - HN LYS+ 66 18.79 +/- 4.83 1.284% * 0.0878% (0.83 1.0 0.02 0.02) = 0.002% HA PRO 86 - HN LYS+ 66 17.40 +/- 5.03 1.309% * 0.0638% (0.61 1.0 0.02 0.02) = 0.001% HA MET 118 - HN LYS+ 66 14.74 +/- 5.05 2.548% * 0.0208% (0.20 1.0 0.02 0.02) = 0.001% HA ASN 57 - HN LYS+ 66 13.13 +/- 4.52 1.683% * 0.0184% (0.17 1.0 0.02 0.02) = 0.000% HA HIS+ 14 - HN LYS+ 66 22.37 +/- 5.03 0.282% * 0.0804% (0.76 1.0 0.02 0.02) = 0.000% HA THR 95 - HN LYS+ 66 18.37 +/- 5.06 0.719% * 0.0208% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 28 (0.54, 9.08, 129.85 ppm): 1 chemical-shift based assignment, quality = 0.448, support = 0.669, residual support = 1.53: QD1 ILE 101 - HN LYS+ 66 9.90 +/- 4.82 100.000% *100.0000% (0.45 0.67 1.53) = 100.000% kept Distance limit 5.50 A violated in 14 structures by 4.76 A, kept. Peak 29 (9.24, 9.08, 129.85 ppm): 1 chemical-shift based assignment, quality = 0.922, support = 0.02, residual support = 0.02: * T HN ILE 100 - HN LYS+ 66 13.17 +/- 4.42 100.000% *100.0000% (0.92 10.00 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 19 structures by 7.67 A, eliminated. Peak unassigned. Peak 30 (4.17, 8.45, 129.16 ppm): 6 chemical-shift based assignments, quality = 0.764, support = 4.04, residual support = 13.3: * O HA VAL 73 - HN LEU 74 2.23 +/- 0.03 97.237% * 99.5176% (0.76 10.0 4.04 13.27) = 99.997% kept HB THR 106 - HN LEU 74 18.43 +/- 6.53 1.048% * 0.1232% (0.95 1.0 0.02 0.02) = 0.001% HA VAL 105 - HN LEU 74 18.62 +/- 6.00 0.586% * 0.1232% (0.95 1.0 0.02 0.02) = 0.001% HB3 SER 49 - HN LEU 74 17.20 +/- 3.49 0.502% * 0.1246% (0.96 1.0 0.02 0.02) = 0.001% HA VAL 87 - HN LEU 74 17.54 +/- 3.00 0.279% * 0.0790% (0.61 1.0 0.02 0.02) = 0.000% HB2 SER 88 - HN LEU 74 17.50 +/- 4.16 0.348% * 0.0325% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 31 (0.91, 8.45, 129.16 ppm): 13 chemical-shift based assignments, quality = 0.764, support = 2.9, residual support = 23.6: QD1 LEU 67 - HN LEU 74 3.86 +/- 1.35 40.798% * 53.3255% (0.87 2.79 34.82) = 60.868% kept HG12 ILE 68 - HN LEU 74 4.77 +/- 2.08 33.137% * 41.6776% (0.61 3.12 6.32) = 38.640% kept QG1 VAL 80 - HN LEU 74 9.60 +/- 2.79 5.180% * 2.3673% (0.38 0.29 0.02) = 0.343% kept QG1 VAL 47 - HN LEU 74 13.18 +/- 2.91 2.646% * 0.3529% (0.80 0.02 0.02) = 0.026% QG2 VAL 80 - HN LEU 74 9.82 +/- 1.93 2.612% * 0.3529% (0.80 0.02 0.02) = 0.026% QG2 VAL 40 - HN LEU 74 12.53 +/- 3.67 2.453% * 0.3200% (0.73 0.02 0.02) = 0.022% HG3 LYS+ 117 - HN LEU 74 13.96 +/- 3.00 1.721% * 0.4068% (0.92 0.02 0.02) = 0.020% QD1 LEU 17 - HN LEU 74 12.30 +/- 5.02 3.631% * 0.1360% (0.31 0.02 0.02) = 0.014% QG2 VAL 105 - HN LEU 74 15.53 +/- 5.01 2.304% * 0.1503% (0.34 0.02 0.02) = 0.010% QG2 VAL 87 - HN LEU 74 14.44 +/- 3.02 1.021% * 0.3200% (0.73 0.02 0.02) = 0.009% HG3 LYS+ 110 - HN LEU 74 15.83 +/- 5.46 0.988% * 0.3027% (0.69 0.02 0.02) = 0.008% HB2 ARG+ 84 - HN LEU 74 11.62 +/- 2.40 1.695% * 0.1654% (0.38 0.02 0.46) = 0.008% QG1 VAL 105 - HN LEU 74 16.17 +/- 5.07 1.816% * 0.1225% (0.28 0.02 0.02) = 0.006% Reference assignment not found: HG LEU 74 - HN LEU 74 Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 32 (0.71, 8.45, 129.16 ppm): 10 chemical-shift based assignments, quality = 0.641, support = 5.35, residual support = 100.3: HG LEU 74 - HN LEU 74 3.57 +/- 0.71 34.765% * 67.8795% (0.73 6.06 125.80) = 78.721% kept * QD1 ILE 68 - HN LEU 74 3.92 +/- 1.50 32.737% * 13.7233% (0.28 3.20 6.32) = 14.987% kept QG2 ILE 68 - HN LEU 74 4.94 +/- 0.90 13.292% * 12.0911% (0.41 1.91 6.32) = 5.361% kept QG2 VAL 94 - HN LEU 74 12.92 +/- 6.25 9.242% * 1.7578% (0.41 0.28 0.02) = 0.542% kept QG2 ILE 101 - HN LEU 74 12.86 +/- 4.53 2.819% * 2.6416% (0.98 0.17 0.02) = 0.248% kept QG2 THR 96 - HN LEU 74 14.20 +/- 4.46 2.817% * 1.2657% (1.00 0.08 0.02) = 0.119% kept QG2 ILE 48 - HN LEU 74 13.05 +/- 2.32 0.999% * 0.2798% (0.91 0.02 0.02) = 0.009% QG1 VAL 40 - HN LEU 74 12.66 +/- 3.90 1.940% * 0.0952% (0.31 0.02 0.02) = 0.006% QD1 ILE 19 - HN LEU 74 13.18 +/- 2.75 0.912% * 0.1502% (0.49 0.02 0.02) = 0.005% HG12 ILE 19 - HN LEU 74 15.98 +/- 3.39 0.478% * 0.1158% (0.38 0.02 0.02) = 0.002% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 33 (8.45, 8.45, 129.16 ppm): 1 diagonal assignment: * HN LEU 74 - HN LEU 74 (1.00) kept Peak 35 (0.45, 8.45, 129.16 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 6.41, residual support = 125.8: * QD2 LEU 74 - HN LEU 74 3.16 +/- 0.82 92.213% * 99.9318% (0.80 6.41 125.80) = 99.994% kept QD2 LEU 43 - HN LEU 74 11.76 +/- 2.61 7.787% * 0.0682% (0.18 0.02 0.02) = 0.006% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 37 (4.96, 8.45, 129.16 ppm): 5 chemical-shift based assignments, quality = 0.209, support = 2.75, residual support = 49.9: HA SER 69 - HN LEU 74 4.99 +/- 1.12 61.062% * 76.0644% (0.17 2.90 52.80) = 94.547% kept HA HIS+ 98 - HN LEU 74 15.36 +/- 5.10 13.399% * 11.6287% (0.94 0.08 0.02) = 3.172% kept HA MET 97 - HN LEU 74 16.11 +/- 5.05 10.693% * 7.3668% (0.64 0.08 0.02) = 1.604% kept HA ILE 101 - HN LEU 74 15.44 +/- 5.17 11.508% * 2.0541% (0.68 0.02 0.02) = 0.481% kept HA ALA 33 - HN LEU 74 17.29 +/- 4.49 3.337% * 2.8859% (0.95 0.02 0.02) = 0.196% kept Distance limit 5.50 A violated in 0 structures by 0.05 A, kept. Peak 38 (8.90, 8.91, 128.65 ppm): 1 diagonal assignment: * HN GLN 102 - HN GLN 102 (0.92) kept Peak 39 (4.92, 8.91, 128.65 ppm): 1 chemical-shift based assignment, quality = 0.174, support = 4.15, residual support = 34.6: O HA ILE 101 - HN GLN 102 2.27 +/- 0.07 100.000% *100.0000% (0.17 10.0 4.15 34.62) = 100.000% kept Reference assignment not found: HA GLN 102 - HN GLN 102 Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 40 (0.70, 8.91, 128.65 ppm): 10 chemical-shift based assignments, quality = 0.986, support = 4.41, residual support = 34.1: * QG2 ILE 101 - HN GLN 102 3.18 +/- 0.68 71.214% * 85.6740% (0.99 4.48 34.62) = 98.380% kept QG2 ILE 48 - HN GLN 102 8.88 +/- 3.18 10.149% * 8.1963% (0.92 0.46 0.02) = 1.341% kept HG LEU 74 - HN GLN 102 16.01 +/- 5.22 3.104% * 4.7977% (0.64 0.39 0.02) = 0.240% kept QG2 ILE 68 - HN GLN 102 14.28 +/- 5.15 2.871% * 0.1875% (0.48 0.02 0.02) = 0.009% QD1 ILE 68 - HN GLN 102 13.13 +/- 4.71 6.023% * 0.0858% (0.22 0.02 0.02) = 0.008% QG2 THR 96 - HN GLN 102 13.36 +/- 1.68 1.271% * 0.3844% (0.99 0.02 0.02) = 0.008% QD1 ILE 19 - HN GLN 102 14.13 +/- 1.93 1.705% * 0.2181% (0.56 0.02 0.02) = 0.006% QG1 VAL 40 - HN GLN 102 14.08 +/- 3.72 2.231% * 0.0961% (0.25 0.02 0.02) = 0.003% QG2 VAL 94 - HN GLN 102 16.45 +/- 2.05 0.720% * 0.1875% (0.48 0.02 0.02) = 0.002% HG12 ILE 19 - HN GLN 102 17.28 +/- 1.80 0.711% * 0.1727% (0.45 0.02 0.02) = 0.002% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 41 (1.90, 8.91, 128.65 ppm): 12 chemical-shift based assignments, quality = 0.918, support = 4.59, residual support = 36.3: * O HB3 GLN 102 - HN GLN 102 2.89 +/- 0.36 72.104% * 99.1432% (0.92 10.0 4.60 36.29) = 99.968% kept HB2 PRO 112 - HN GLN 102 14.74 +/- 5.79 7.694% * 0.1050% (0.97 1.0 0.02 0.02) = 0.011% HG2 PRO 112 - HN GLN 102 13.77 +/- 5.10 3.137% * 0.1217% (0.28 1.0 0.08 0.02) = 0.005% HB2 LEU 23 - HN GLN 102 10.21 +/- 3.45 6.791% * 0.0523% (0.48 1.0 0.02 0.02) = 0.005% HB3 ARG+ 53 - HN GLN 102 14.86 +/- 4.94 2.397% * 0.1072% (0.99 1.0 0.02 0.02) = 0.004% HD3 LYS+ 63 - HN GLN 102 13.57 +/- 5.44 2.207% * 0.0821% (0.76 1.0 0.02 0.02) = 0.003% HB3 GLU- 56 - HN GLN 102 16.12 +/- 4.14 1.812% * 0.0565% (0.52 1.0 0.02 0.02) = 0.001% HB ILE 29 - HN GLN 102 11.64 +/- 2.52 2.035% * 0.0331% (0.31 1.0 0.02 0.02) = 0.001% HB3 CYS 123 - HN GLN 102 20.53 +/- 4.94 0.544% * 0.1016% (0.94 1.0 0.02 0.02) = 0.001% HG2 GLU- 18 - HN GLN 102 19.53 +/- 2.60 0.299% * 0.0821% (0.76 1.0 0.02 0.02) = 0.000% HB3 GLN 16 - HN GLN 102 21.67 +/- 3.77 0.291% * 0.0821% (0.76 1.0 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN GLN 102 19.54 +/- 5.68 0.688% * 0.0331% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 42 (4.46, 8.91, 128.65 ppm): 8 chemical-shift based assignments, quality = 0.797, support = 3.9, residual support = 35.9: O HA GLN 102 - HN GLN 102 2.88 +/- 0.04 62.063% * 90.6762% (0.80 10.0 3.93 36.29) = 98.826% kept HA ILE 100 - HN GLN 102 6.00 +/- 0.30 7.137% * 7.6639% (0.80 1.0 1.69 0.02) = 0.961% kept HA GLU- 50 - HN GLN 102 10.41 +/- 4.48 8.268% * 1.4079% (0.96 1.0 0.26 0.02) = 0.204% kept HB THR 24 - HN GLN 102 11.92 +/- 5.51 19.716% * 0.0224% (0.20 1.0 0.02 0.02) = 0.008% HA LYS+ 111 - HN GLN 102 14.58 +/- 4.56 1.917% * 0.0198% (0.17 1.0 0.02 0.38) = 0.001% HA MET 118 - HN GLN 102 21.04 +/- 5.53 0.365% * 0.0946% (0.83 1.0 0.02 0.02) = 0.001% HA LYS+ 32 - HN GLN 102 18.80 +/- 3.30 0.377% * 0.0466% (0.41 1.0 0.02 0.02) = 0.000% HA MET 126 - HN GLN 102 25.69 +/- 5.63 0.157% * 0.0687% (0.60 1.0 0.02 0.02) = 0.000% Reference assignment not found: HA ILE 101 - HN GLN 102 Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 43 (0.53, 8.91, 128.65 ppm): 1 chemical-shift based assignment, quality = 0.197, support = 4.72, residual support = 34.6: * QD1 ILE 101 - HN GLN 102 3.93 +/- 0.69 100.000% *100.0000% (0.20 4.72 34.62) = 100.000% kept Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 44 (2.14, 8.91, 128.65 ppm): 14 chemical-shift based assignments, quality = 0.758, support = 1.14, residual support = 0.436: * HB3 GLU- 75 - HN GLN 102 14.74 +/- 6.06 14.228% * 34.3783% (0.74 1.46 0.55) = 41.393% kept HG2 GLU- 64 - HN GLN 102 12.32 +/- 6.86 12.693% * 22.5718% (0.74 0.97 0.43) = 24.246% kept HG3 GLU- 64 - HN GLN 102 12.02 +/- 6.24 8.339% * 33.4308% (0.98 1.07 0.43) = 23.591% kept HG2 PRO 104 - HN GLN 102 6.29 +/- 2.06 24.008% * 4.1007% (0.25 0.52 0.02) = 8.331% kept HG2 PRO 112 - HN GLN 102 13.77 +/- 5.10 6.401% * 2.3672% (0.91 0.08 0.02) = 1.282% kept HB2 ASP- 28 - HN GLN 102 13.49 +/- 3.98 8.044% * 0.6167% (0.98 0.02 0.02) = 0.420% kept HB VAL 105 - HN GLN 102 9.95 +/- 1.95 7.834% * 0.3562% (0.56 0.02 0.02) = 0.236% kept HG2 GLU- 45 - HN GLN 102 14.54 +/- 4.47 3.996% * 0.4808% (0.76 0.02 0.02) = 0.163% kept HB VAL 47 - HN GLN 102 12.35 +/- 3.13 3.500% * 0.4322% (0.68 0.02 0.02) = 0.128% kept HA1 GLY 58 - HN GLN 102 11.17 +/- 3.48 7.184% * 0.1585% (0.25 0.02 0.02) = 0.096% HB3 LYS+ 78 - HN GLN 102 19.14 +/- 6.90 2.077% * 0.5255% (0.83 0.02 0.02) = 0.092% HB3 LEU 43 - HN GLN 102 14.09 +/- 2.17 1.171% * 0.0971% (0.15 0.02 0.02) = 0.010% HB3 PRO 35 - HN GLN 102 23.27 +/- 2.54 0.262% * 0.2900% (0.46 0.02 0.02) = 0.006% HB VAL 87 - HN GLN 102 24.01 +/- 4.10 0.261% * 0.1942% (0.31 0.02 0.02) = 0.004% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 45 (4.24, 8.91, 128.65 ppm): 17 chemical-shift based assignments, quality = 0.621, support = 1.66, residual support = 1.27: HA SER 49 - HN GLN 102 9.66 +/- 5.60 11.759% * 39.7415% (0.89 1.94 1.69) = 36.955% kept HB3 SER 49 - HN GLN 102 8.60 +/- 6.27 23.362% * 18.3937% (0.41 1.96 1.69) = 33.981% kept HA ASN 76 - HN GLN 102 16.16 +/- 7.31 10.176% * 16.7024% (0.60 1.21 0.14) = 13.440% kept HA GLU- 64 - HN GLN 102 12.22 +/- 6.40 14.785% * 6.1235% (0.25 1.07 0.43) = 7.159% kept * HA GLU- 75 - HN GLN 102 15.28 +/- 6.18 10.015% * 4.7201% (0.28 0.74 0.55) = 3.738% kept HA LYS+ 108 - HN GLN 102 13.49 +/- 3.02 4.814% * 9.3045% (1.00 0.41 0.02) = 3.542% kept HA PRO 59 - HN GLN 102 12.63 +/- 3.65 5.377% * 1.6806% (0.89 0.08 0.02) = 0.715% kept HA GLU- 107 - HN GLN 102 13.29 +/- 2.56 8.269% * 0.2587% (0.56 0.02 0.02) = 0.169% kept HA GLU- 109 - HN GLN 102 14.25 +/- 3.32 4.725% * 0.3318% (0.72 0.02 0.02) = 0.124% kept HA GLU- 54 - HN GLN 102 16.49 +/- 4.26 1.315% * 0.4569% (1.00 0.02 0.02) = 0.048% HA GLU- 56 - HN GLN 102 15.08 +/- 3.75 2.156% * 0.2404% (0.52 0.02 0.02) = 0.041% HA ALA 42 - HN GLN 102 16.77 +/- 3.50 0.843% * 0.4322% (0.94 0.02 0.02) = 0.029% HA ASN 119 - HN GLN 102 19.81 +/- 5.62 1.176% * 0.2587% (0.56 0.02 0.02) = 0.024% HA GLU- 18 - HN GLN 102 19.17 +/- 1.95 0.605% * 0.3964% (0.86 0.02 0.02) = 0.019% HA GLU- 10 - HN GLN 102 26.99 +/- 4.50 0.222% * 0.4569% (1.00 0.02 0.02) = 0.008% HA ALA 11 - HN GLN 102 27.32 +/- 4.08 0.195% * 0.3139% (0.68 0.02 0.02) = 0.005% HA GLU- 12 - HN GLN 102 27.30 +/- 3.30 0.205% * 0.1879% (0.41 0.02 0.02) = 0.003% Distance limit 5.32 A violated in 1 structures by 0.18 A, kept. Peak 49 (8.73, 8.74, 127.82 ppm): 1 diagonal assignment: * HN ILE 101 - HN ILE 101 (0.90) kept Peak 50 (4.46, 8.74, 127.82 ppm): 8 chemical-shift based assignments, quality = 0.866, support = 5.48, residual support = 22.3: * O HA ILE 100 - HN ILE 101 2.29 +/- 0.09 82.039% * 86.6126% (0.87 10.0 5.52 22.19) = 98.687% kept HA GLN 102 - HN ILE 101 5.20 +/- 0.23 7.206% * 13.0728% (0.87 1.0 3.02 34.62) = 1.308% kept HA GLU- 50 - HN ILE 101 11.00 +/- 3.18 1.482% * 0.0922% (0.92 1.0 0.02 0.02) = 0.002% HB THR 24 - HN ILE 101 10.68 +/- 5.02 8.158% * 0.0154% (0.15 1.0 0.02 0.02) = 0.002% HA LYS+ 32 - HN ILE 101 16.79 +/- 3.04 0.350% * 0.0486% (0.49 1.0 0.02 0.02) = 0.000% HA MET 118 - HN ILE 101 20.63 +/- 5.01 0.180% * 0.0763% (0.76 1.0 0.02 0.02) = 0.000% HA MET 126 - HN ILE 101 26.26 +/- 5.45 0.102% * 0.0686% (0.69 1.0 0.02 0.02) = 0.000% HA LYS+ 111 - HN ILE 101 15.50 +/- 3.93 0.483% * 0.0135% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 51 (2.06, 8.74, 127.82 ppm): 15 chemical-shift based assignments, quality = 0.8, support = 7.18, residual support = 147.8: O HB ILE 101 - HN ILE 101 2.76 +/- 0.46 72.319% * 90.5846% (0.80 10.0 7.21 148.65) = 99.393% kept * HB3 GLU- 75 - HN ILE 101 14.27 +/- 4.92 4.432% * 8.8301% (0.84 1.0 1.86 2.89) = 0.594% kept HB VAL 62 - HN ILE 101 13.07 +/- 3.75 2.561% * 0.1015% (0.90 1.0 0.02 0.02) = 0.004% HG3 GLU- 64 - HN ILE 101 12.77 +/- 5.29 3.482% * 0.0490% (0.43 1.0 0.02 0.02) = 0.003% HG2 GLU- 64 - HN ILE 101 13.01 +/- 5.98 6.704% * 0.0158% (0.14 1.0 0.02 0.02) = 0.002% HA1 GLY 58 - HN ILE 101 11.31 +/- 3.08 5.107% * 0.0179% (0.16 1.0 0.02 0.02) = 0.001% HG2 PRO 112 - HN ILE 101 14.27 +/- 4.16 1.071% * 0.0819% (0.72 1.0 0.02 0.02) = 0.001% HB2 GLU- 45 - HN ILE 101 14.28 +/- 3.24 0.678% * 0.0821% (0.73 1.0 0.02 0.02) = 0.001% HB3 LYS+ 120 - HN ILE 101 18.56 +/- 5.42 0.570% * 0.0686% (0.61 1.0 0.02 0.02) = 0.001% HG3 PRO 86 - HN ILE 101 21.52 +/- 4.78 0.511% * 0.0507% (0.45 1.0 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN ILE 101 16.61 +/- 3.43 0.818% * 0.0282% (0.25 1.0 0.02 0.02) = 0.000% HB2 LYS+ 110 - HN ILE 101 16.74 +/- 3.65 0.741% * 0.0224% (0.20 1.0 0.02 0.02) = 0.000% HD3 LYS+ 110 - HN ILE 101 17.86 +/- 3.95 0.565% * 0.0282% (0.25 1.0 0.02 0.02) = 0.000% HB3 PRO 35 - HN ILE 101 21.66 +/- 2.25 0.233% * 0.0215% (0.19 1.0 0.02 0.02) = 0.000% HB VAL 125 - HN ILE 101 23.87 +/- 4.92 0.209% * 0.0175% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 52 (0.85, 8.74, 127.82 ppm): 7 chemical-shift based assignments, quality = 0.763, support = 4.63, residual support = 22.2: QG2 ILE 100 - HN ILE 101 3.70 +/- 0.33 76.729% * 98.3643% (0.76 4.63 22.19) = 99.939% kept QD1 ILE 29 - HN ILE 101 8.17 +/- 1.95 17.874% * 0.1716% (0.31 0.02 0.02) = 0.041% QD1 LEU 90 - HN ILE 101 17.08 +/- 3.58 1.531% * 0.4451% (0.80 0.02 0.02) = 0.009% QG2 VAL 13 - HN ILE 101 19.73 +/- 3.06 0.760% * 0.4451% (0.80 0.02 0.02) = 0.004% HG2 LYS+ 117 - HN ILE 101 20.64 +/- 5.25 0.687% * 0.2924% (0.53 0.02 0.02) = 0.003% QG2 VAL 125 - HN ILE 101 19.16 +/- 4.18 1.667% * 0.1100% (0.20 0.02 0.02) = 0.002% QG1 VAL 13 - HN ILE 101 20.28 +/- 3.29 0.752% * 0.1716% (0.31 0.02 0.02) = 0.002% Reference assignment not found: HB ILE 101 - HN ILE 101 Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 53 (1.61, 8.74, 127.82 ppm): 9 chemical-shift based assignments, quality = 0.645, support = 5.96, residual support = 148.4: * HG12 ILE 101 - HN ILE 101 3.46 +/- 0.91 69.488% * 97.1952% (0.65 5.97 148.65) = 99.858% kept HG LEU 23 - HN ILE 101 8.87 +/- 3.24 16.758% * 0.2850% (0.57 0.02 0.61) = 0.071% HB ILE 68 - HN ILE 101 16.47 +/- 6.32 6.048% * 0.3457% (0.69 0.02 0.02) = 0.031% HG LEU 43 - HN ILE 101 13.92 +/- 2.19 2.215% * 0.3457% (0.69 0.02 0.02) = 0.011% HG3 LYS+ 78 - HN ILE 101 18.63 +/- 5.15 1.086% * 0.4646% (0.92 0.02 0.02) = 0.007% HG2 LYS+ 110 - HN ILE 101 17.19 +/- 4.11 0.960% * 0.4934% (0.98 0.02 0.02) = 0.007% HB VAL 122 - HN ILE 101 17.10 +/- 4.18 1.308% * 0.3457% (0.69 0.02 0.02) = 0.007% HD3 LYS+ 32 - HN ILE 101 16.57 +/- 3.10 1.110% * 0.3847% (0.76 0.02 0.02) = 0.006% HB3 LYS+ 32 - HN ILE 101 16.68 +/- 2.55 1.026% * 0.1399% (0.28 0.02 0.02) = 0.002% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 54 (1.26, 8.74, 127.82 ppm): 4 chemical-shift based assignments, quality = 0.278, support = 5.98, residual support = 148.5: HG13 ILE 101 - HN ILE 101 3.50 +/- 1.06 90.757% * 98.1196% (0.28 5.98 148.65) = 99.932% kept HB3 LEU 74 - HN ILE 101 15.59 +/- 4.56 5.487% * 0.6209% (0.53 0.02 0.02) = 0.038% HG2 LYS+ 32 - HN ILE 101 15.59 +/- 3.17 2.487% * 0.8569% (0.73 0.02 0.02) = 0.024% HG2 LYS+ 81 - HN ILE 101 20.36 +/- 5.45 1.269% * 0.4025% (0.34 0.02 0.02) = 0.006% Reference assignment not found: HG LEU 74 - HN ILE 101 Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 55 (0.71, 8.74, 127.82 ppm): 11 chemical-shift based assignments, quality = 0.876, support = 6.8, residual support = 147.1: * QG2 ILE 101 - HN ILE 101 3.01 +/- 0.72 68.358% * 91.9694% (0.88 6.86 148.65) = 98.966% kept QG2 ILE 48 - HN ILE 101 8.85 +/- 2.87 9.177% * 6.8248% (0.84 0.53 0.10) = 0.986% kept QG2 THR 96 - HN ILE 101 10.84 +/- 1.44 2.574% * 0.2550% (0.83 0.02 0.02) = 0.010% HG LEU 74 - HN ILE 101 15.63 +/- 4.64 2.093% * 0.2946% (0.96 0.02 0.02) = 0.010% QG1 VAL 40 - HN ILE 101 13.28 +/- 3.79 2.971% * 0.1852% (0.61 0.02 0.02) = 0.009% HG3 LYS+ 66 - HN ILE 101 12.82 +/- 5.64 6.441% * 0.0761% (0.25 0.02 1.53) = 0.008% QD1 ILE 68 - HN ILE 101 13.29 +/- 3.97 2.309% * 0.1728% (0.57 0.02 0.02) = 0.006% QG2 ILE 68 - HN ILE 101 14.55 +/- 4.90 2.990% * 0.0535% (0.17 0.02 0.02) = 0.003% QD1 ILE 19 - HN ILE 101 12.44 +/- 1.96 1.351% * 0.0680% (0.22 0.02 0.02) = 0.001% QG2 VAL 94 - HN ILE 101 14.72 +/- 1.95 1.017% * 0.0535% (0.17 0.02 0.02) = 0.001% HG12 ILE 19 - HN ILE 101 15.10 +/- 1.99 0.719% * 0.0471% (0.15 0.02 0.02) = 0.001% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 56 (0.54, 8.74, 127.82 ppm): 1 chemical-shift based assignment, quality = 0.486, support = 6.44, residual support = 148.6: * QD1 ILE 101 - HN ILE 101 3.18 +/- 1.02 100.000% *100.0000% (0.49 6.44 148.65) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 57 (4.47, 8.35, 127.86 ppm): 8 chemical-shift based assignments, quality = 0.956, support = 2.44, residual support = 10.6: O HA GLN 102 - HN ALA 103 2.38 +/- 0.11 93.756% * 99.5622% (0.96 10.0 2.44 10.65) = 99.995% kept HA ILE 100 - HN ALA 103 8.43 +/- 0.51 2.154% * 0.0996% (0.96 1.0 0.02 0.02) = 0.002% HA GLU- 50 - HN ALA 103 13.31 +/- 4.48 1.536% * 0.0776% (0.75 1.0 0.02 0.02) = 0.001% HA SER 77 - HN ALA 103 19.65 +/- 7.64 1.456% * 0.0226% (0.22 1.0 0.02 0.02) = 0.000% HA MET 118 - HN ALA 103 23.00 +/- 6.22 0.514% * 0.0575% (0.55 1.0 0.02 0.02) = 0.000% HA MET 126 - HN ALA 103 26.53 +/- 6.69 0.131% * 0.0881% (0.85 1.0 0.02 0.02) = 0.000% HA LYS+ 32 - HN ALA 103 22.47 +/- 3.48 0.148% * 0.0698% (0.67 1.0 0.02 0.02) = 0.000% HA CYS 123 - HN ALA 103 21.78 +/- 5.95 0.305% * 0.0226% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 58 (1.29, 8.35, 127.86 ppm): 7 chemical-shift based assignments, quality = 0.874, support = 3.11, residual support = 9.02: * O QB ALA 103 - HN ALA 103 2.59 +/- 0.36 90.637% * 96.5518% (0.87 10.0 3.12 9.04) = 99.775% kept HG13 ILE 101 - HN ALA 103 7.29 +/- 1.15 6.185% * 3.1594% (0.71 1.0 0.81 0.02) = 0.223% kept HB2 LYS+ 55 - HN ALA 103 17.45 +/- 4.70 1.336% * 0.1077% (0.97 1.0 0.02 0.02) = 0.002% HB3 LEU 74 - HN ALA 103 18.60 +/- 5.06 0.624% * 0.0483% (0.44 1.0 0.02 0.02) = 0.000% QG2 THR 46 - HN ALA 103 14.80 +/- 2.85 0.721% * 0.0332% (0.30 1.0 0.02 0.02) = 0.000% HG2 LYS+ 81 - HN ALA 103 24.13 +/- 6.16 0.210% * 0.0696% (0.63 1.0 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN ALA 103 21.06 +/- 3.55 0.286% * 0.0299% (0.27 1.0 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 59 (1.89, 8.35, 127.86 ppm): 9 chemical-shift based assignments, quality = 0.435, support = 2.77, residual support = 10.5: * HB3 GLN 102 - HN ALA 103 3.87 +/- 0.20 65.286% * 86.9808% (0.44 2.80 10.65) = 98.630% kept HD3 LYS+ 63 - HN ALA 103 15.47 +/- 6.63 11.800% * 4.6287% (0.27 0.24 0.02) = 0.949% kept HB3 ARG+ 53 - HN ALA 103 17.00 +/- 5.90 12.612% * 1.0045% (0.71 0.02 0.02) = 0.220% kept HB2 PRO 112 - HN ALA 103 16.81 +/- 5.77 4.851% * 0.9270% (0.65 0.02 0.02) = 0.078% HG2 PRO 112 - HN ALA 103 15.90 +/- 4.92 2.475% * 1.4090% (0.24 0.08 0.02) = 0.061% HG3 LYS+ 120 - HN ALA 103 21.56 +/- 6.14 1.253% * 1.1077% (0.78 0.02 0.02) = 0.024% HB3 CYS 123 - HN ALA 103 22.30 +/- 5.50 0.927% * 1.2000% (0.85 0.02 0.02) = 0.019% HB3 GLN 16 - HN ALA 103 25.19 +/- 4.18 0.431% * 1.3711% (0.97 0.02 0.02) = 0.010% HG2 GLU- 18 - HN ALA 103 23.29 +/- 2.79 0.364% * 1.3711% (0.97 0.02 0.02) = 0.009% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 60 (8.35, 8.35, 127.86 ppm): 1 diagonal assignment: * HN ALA 103 - HN ALA 103 (0.97) kept Peak 61 (4.76, 8.35, 127.86 ppm): 1 chemical-shift based assignment, quality = 0.513, support = 0.02, residual support = 0.02: HA ASN 15 - HN ALA 103 26.75 +/- 3.32 100.000% *100.0000% (0.51 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 21.25 A, eliminated. Peak unassigned. Peak 62 (2.14, 8.35, 127.86 ppm): 13 chemical-shift based assignments, quality = 0.588, support = 0.769, residual support = 8.18: HG2 PRO 104 - HN ALA 103 4.50 +/- 0.59 48.196% * 12.7622% (0.37 0.76 14.69) = 55.032% kept HG3 GLU- 64 - HN ALA 103 14.55 +/- 6.33 6.084% * 48.3351% (0.97 1.08 0.26) = 26.311% kept HG2 GLU- 64 - HN ALA 103 14.93 +/- 6.84 9.237% * 12.2036% (0.76 0.35 0.26) = 10.086% kept HB3 GLU- 75 - HN ALA 103 17.72 +/- 5.96 3.147% * 17.2536% (0.69 0.55 0.02) = 4.858% kept HB VAL 105 - HN ALA 103 8.52 +/- 1.28 9.283% * 2.2797% (0.40 0.12 0.17) = 1.893% kept HG2 PRO 112 - HN ALA 103 15.90 +/- 4.92 2.611% * 3.3929% (0.90 0.08 0.02) = 0.792% kept HB2 ASP- 28 - HN ALA 103 16.77 +/- 4.20 7.142% * 0.8022% (0.87 0.02 0.02) = 0.513% kept HA1 GLY 58 - HN ALA 103 14.07 +/- 3.56 8.871% * 0.2303% (0.25 0.02 0.02) = 0.183% kept HB VAL 47 - HN ALA 103 16.07 +/- 3.25 1.991% * 0.7471% (0.81 0.02 0.02) = 0.133% kept HB3 LYS+ 78 - HN ALA 103 21.63 +/- 7.76 1.565% * 0.8461% (0.92 0.02 0.02) = 0.119% kept HG2 GLU- 45 - HN ALA 103 17.94 +/- 4.40 1.345% * 0.5425% (0.59 0.02 0.02) = 0.065% HB3 PRO 35 - HN ALA 103 27.06 +/- 2.56 0.248% * 0.4277% (0.47 0.02 0.02) = 0.009% HB VAL 87 - HN ALA 103 27.45 +/- 4.56 0.278% * 0.1770% (0.19 0.02 0.02) = 0.004% Reference assignment not found: HG3 GLN 102 - HN ALA 103 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 63 (8.90, 8.35, 127.86 ppm): 2 chemical-shift based assignments, quality = 0.956, support = 2.65, residual support = 10.6: * HN GLN 102 - HN ALA 103 4.51 +/- 0.11 99.450% * 99.7380% (0.96 2.65 10.65) = 99.999% kept HN ASP- 36 - HN ALA 103 27.07 +/- 3.08 0.550% * 0.2620% (0.33 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 64 (0.20, 8.43, 127.49 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 65 (3.53, 8.43, 127.49 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 66 (8.95, 8.96, 127.54 ppm): 1 diagonal assignment: * HN MET 97 - HN MET 97 (0.76) kept Peak 67 (4.84, 8.96, 127.54 ppm): 3 chemical-shift based assignments, quality = 0.764, support = 2.11, residual support = 6.68: * O HA THR 96 - HN MET 97 2.22 +/- 0.09 97.486% * 99.9038% (0.76 10.0 2.11 6.68) = 99.999% kept HB THR 39 - HN MET 97 12.93 +/- 3.71 2.245% * 0.0326% (0.25 1.0 0.02 0.02) = 0.001% HA ASP- 115 - HN MET 97 18.94 +/- 3.87 0.269% * 0.0636% (0.49 1.0 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 68 (1.66, 8.96, 127.54 ppm): 10 chemical-shift based assignments, quality = 0.798, support = 1.8, residual support = 5.78: * O HB3 MET 97 - HN MET 97 2.67 +/- 0.25 66.370% * 90.5660% (0.80 10.0 1.81 5.86) = 98.357% kept HB3 ARG+ 22 - HN MET 97 7.43 +/- 2.84 10.019% * 7.0856% (0.87 1.0 1.31 0.02) = 1.162% kept HG13 ILE 19 - HN MET 97 6.98 +/- 2.26 15.666% * 1.8366% (0.15 1.0 1.91 3.85) = 0.471% kept HB3 LYS+ 66 - HN MET 97 14.50 +/- 5.37 2.529% * 0.1154% (0.92 1.0 0.02 0.02) = 0.005% HG3 ARG+ 84 - HN MET 97 14.24 +/- 5.06 1.560% * 0.0758% (0.61 1.0 0.02 0.02) = 0.002% HB3 LYS+ 81 - HN MET 97 16.51 +/- 5.57 1.413% * 0.0707% (0.57 1.0 0.02 0.02) = 0.002% HB ILE 100 - HN MET 97 12.38 +/- 0.73 0.716% * 0.1121% (0.90 1.0 0.02 0.02) = 0.001% HG LEU 23 - HN MET 97 11.21 +/- 1.89 1.199% * 0.0193% (0.15 1.0 0.02 0.02) = 0.000% HD3 LYS+ 55 - HN MET 97 18.90 +/- 3.60 0.420% * 0.0278% (0.22 1.0 0.02 0.02) = 0.000% HB3 MET 126 - HN MET 97 26.67 +/- 5.29 0.109% * 0.0907% (0.73 1.0 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 69 (0.69, 8.96, 127.54 ppm): 9 chemical-shift based assignments, quality = 0.775, support = 2.11, residual support = 5.09: QG2 THR 96 - HN MET 97 3.46 +/- 0.54 42.414% * 23.5166% (0.57 2.43 6.68) = 48.763% kept * HG12 ILE 19 - HN MET 97 6.72 +/- 2.52 18.349% * 33.1055% (0.97 2.01 3.85) = 29.697% kept QD1 ILE 19 - HN MET 97 6.13 +/- 1.50 12.165% * 30.2113% (1.00 1.77 3.85) = 17.969% kept QG2 VAL 94 - HN MET 97 6.79 +/- 1.46 10.562% * 4.1787% (0.98 0.25 0.02) = 2.158% kept QG2 ILE 101 - HN MET 97 9.64 +/- 1.37 2.747% * 5.4956% (0.90 0.36 0.02) = 0.738% kept QG2 ILE 48 - HN MET 97 11.64 +/- 2.79 4.019% * 2.9248% (0.99 0.17 0.02) = 0.575% kept QG2 ILE 68 - HN MET 97 15.00 +/- 5.66 4.944% * 0.3349% (0.98 0.02 0.02) = 0.081% QG1 VAL 62 - HN MET 97 14.02 +/- 2.76 1.135% * 0.1798% (0.53 0.02 0.02) = 0.010% HG LEU 74 - HN MET 97 14.47 +/- 4.97 3.665% * 0.0527% (0.15 0.02 0.02) = 0.009% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 70 (4.69, 8.96, 127.54 ppm): 8 chemical-shift based assignments, quality = 0.455, support = 0.506, residual support = 1.03: HA VAL 99 - HN MET 97 7.78 +/- 0.58 29.296% * 79.9407% (0.45 0.54 1.10) = 93.158% kept HA GLN 16 - HN MET 97 12.72 +/- 2.52 11.291% * 3.9903% (0.61 0.02 0.02) = 1.792% kept HA TYR 83 - HN MET 97 14.70 +/- 4.06 8.372% * 4.5191% (0.69 0.02 0.02) = 1.505% kept HA ASN 89 - HN MET 97 15.14 +/- 2.56 5.432% * 5.9002% (0.90 0.02 0.02) = 1.275% kept HA2 GLY 30 - HN MET 97 9.04 +/- 1.53 21.055% * 1.0151% (0.15 0.02 0.02) = 0.850% kept HA THR 39 - HN MET 97 12.72 +/- 3.26 14.416% * 1.3020% (0.20 0.02 0.02) = 0.747% kept HA THR 61 - HN MET 97 16.24 +/- 3.11 5.111% * 2.0306% (0.31 0.02 0.02) = 0.413% kept HA LYS+ 120 - HN MET 97 17.84 +/- 5.14 5.026% * 1.3020% (0.20 0.02 0.02) = 0.260% kept Distance limit 5.50 A violated in 8 structures by 1.24 A, kept. Peak 71 (4.94, 8.96, 127.54 ppm): 3 chemical-shift based assignments, quality = 0.687, support = 1.67, residual support = 5.64: * HA HIS+ 98 - HN MET 97 4.77 +/- 0.34 76.941% * 97.8137% (0.69 1.68 5.65) = 99.748% kept HA ALA 33 - HN MET 97 9.15 +/- 2.34 17.527% * 0.5794% (0.34 0.02 0.02) = 0.135% kept HA ILE 101 - HN MET 97 12.01 +/- 0.92 5.532% * 1.6069% (0.95 0.02 0.02) = 0.118% kept Distance limit 4.71 A violated in 0 structures by 0.12 A, kept. Peak 72 (5.26, 8.96, 127.54 ppm): 1 chemical-shift based assignment, quality = 0.764, support = 1.17, residual support = 2.13: HA PHE 21 - HN MET 97 5.93 +/- 2.51 100.000% *100.0000% (0.76 1.17 2.13) = 100.000% kept Distance limit 5.50 A violated in 6 structures by 1.19 A, kept. Peak 73 (8.58, 8.96, 127.54 ppm): 4 chemical-shift based assignments, quality = 0.448, support = 4.64, residual support = 10.5: * T HN LYS+ 20 - HN MET 97 4.31 +/- 2.02 60.591% * 99.3436% (0.45 10.00 4.65 10.53) = 99.857% kept HN VAL 80 - HN MET 97 15.04 +/- 4.16 14.971% * 0.2196% (0.99 1.00 0.02 0.02) = 0.055% HN VAL 73 - HN MET 97 17.43 +/- 6.27 12.433% * 0.2196% (0.99 1.00 0.02 0.02) = 0.045% HN THR 39 - HN MET 97 12.82 +/- 2.90 12.005% * 0.2172% (0.98 1.00 0.02 0.02) = 0.043% Distance limit 5.46 A violated in 2 structures by 0.46 A, kept. Peak 74 (8.32, 8.32, 127.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 75 (0.85, 8.32, 127.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 76 (4.13, 8.32, 127.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 77 (1.81, 8.32, 127.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 78 (7.99, 8.01, 126.97 ppm): 1 diagonal assignment: HN MET 126 - HN MET 126 (0.81) kept Peak 79 (4.19, 8.01, 126.97 ppm): 5 chemical-shift based assignments, quality = 0.674, support = 0.02, residual support = 0.02: HA VAL 73 - HN MET 126 14.84 +/- 2.61 34.360% * 31.9130% (0.84 0.02 0.02) = 51.877% kept HA ASP- 82 - HN MET 126 19.81 +/- 5.82 22.772% * 16.4943% (0.43 0.02 0.02) = 17.770% kept HB3 SER 49 - HN MET 126 25.34 +/- 5.66 9.715% * 31.1346% (0.82 0.02 0.02) = 14.309% kept HB THR 106 - HN MET 126 22.33 +/- 7.16 17.892% * 10.2291% (0.27 0.02 0.02) = 8.659% kept HA VAL 105 - HN MET 126 22.95 +/- 7.25 15.261% * 10.2291% (0.27 0.02 0.02) = 7.385% kept Distance limit 5.50 A violated in 19 structures by 6.78 A, eliminated. Peak unassigned. Peak 80 (1.61, 8.35, 126.71 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 81 (8.34, 8.35, 126.71 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 82 (0.85, 8.35, 126.71 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 83 (4.66, 8.88, 126.48 ppm): 3 chemical-shift based assignments, quality = 0.734, support = 0.02, residual support = 0.02: HA LYS+ 120 - HN ASP- 36 19.85 +/- 4.71 25.209% * 46.7778% (1.00 0.02 0.02) = 37.991% kept HA TYR 83 - HN ASP- 36 16.52 +/- 3.89 31.533% * 32.2035% (0.69 0.02 0.02) = 32.716% kept HA ASN 89 - HN ASP- 36 14.20 +/- 5.00 43.259% * 21.0186% (0.45 0.02 0.02) = 29.293% kept Reference assignment not found: HA ASP- 36 - HN ASP- 36 Distance limit 4.92 A violated in 19 structures by 6.53 A, eliminated. Peak unassigned. Peak 84 (2.64, 8.88, 126.48 ppm): 6 chemical-shift based assignments, quality = 0.725, support = 3.11, residual support = 17.1: * O HB3 ASP- 36 - HN ASP- 36 3.04 +/- 0.51 96.445% * 99.6120% (0.73 10.0 3.11 17.13) = 99.997% kept HB3 ASP- 82 - HN ASP- 36 18.69 +/- 4.15 0.771% * 0.1146% (0.83 1.0 0.02 0.02) = 0.001% HE2 LYS+ 20 - HN ASP- 36 14.39 +/- 1.54 1.394% * 0.0423% (0.31 1.0 0.02 0.02) = 0.001% HA1 GLY 58 - HN ASP- 36 21.10 +/- 2.97 0.415% * 0.1372% (1.00 1.0 0.02 0.02) = 0.001% HE2 LYS+ 120 - HN ASP- 36 22.28 +/- 5.63 0.716% * 0.0271% (0.20 1.0 0.02 0.02) = 0.000% HB2 ASP- 25 - HN ASP- 36 24.43 +/- 2.08 0.260% * 0.0668% (0.49 1.0 0.02 0.02) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 85 (8.87, 8.88, 126.48 ppm): 1 diagonal assignment: * HN ASP- 36 - HN ASP- 36 (0.87) kept Peak 86 (2.52, 8.88, 126.48 ppm): 6 chemical-shift based assignments, quality = 0.858, support = 3.13, residual support = 14.4: * O HB2 ASP- 36 - HN ASP- 36 3.01 +/- 0.57 52.520% * 78.4935% (1.00 10.0 3.27 17.13) = 80.683% kept O HB3 PRO 35 - HN ASP- 36 3.15 +/- 0.41 46.313% * 21.3106% (0.27 10.0 2.54 3.03) = 19.316% kept HB2 ASP- 115 - HN ASP- 36 21.77 +/- 4.80 0.339% * 0.0539% (0.69 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN ASP- 36 21.10 +/- 2.97 0.199% * 0.0731% (0.93 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - HN ASP- 36 20.70 +/- 3.65 0.427% * 0.0244% (0.31 1.0 0.02 0.02) = 0.000% HB3 PRO 59 - HN ASP- 36 22.24 +/- 4.13 0.202% * 0.0444% (0.57 1.0 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 87 (4.28, 8.88, 126.48 ppm): 20 chemical-shift based assignments, quality = 0.525, support = 3.1, residual support = 17.1: O HA ASP- 36 - HN ASP- 36 2.62 +/- 0.20 72.370% * 97.7015% (0.53 10.0 3.11 17.13) = 99.939% kept HA LEU 90 - HN ASP- 36 12.10 +/- 4.30 16.511% * 0.1841% (0.99 1.0 0.02 0.02) = 0.043% HA VAL 94 - HN ASP- 36 10.99 +/- 2.42 2.959% * 0.1757% (0.94 1.0 0.02 0.02) = 0.007% HA SER 85 - HN ASP- 36 14.73 +/- 4.42 0.929% * 0.1714% (0.92 1.0 0.02 0.02) = 0.002% HA ALA 11 - HN ASP- 36 13.27 +/- 4.98 2.996% * 0.0325% (0.17 1.0 0.02 0.02) = 0.001% HA ARG+ 84 - HN ASP- 36 15.71 +/- 3.56 0.534% * 0.1714% (0.92 1.0 0.02 0.02) = 0.001% HA VAL 65 - HN ASP- 36 20.58 +/- 4.35 0.316% * 0.1611% (0.87 1.0 0.02 0.02) = 0.001% HA CYS 121 - HN ASP- 36 19.43 +/- 3.88 0.358% * 0.1419% (0.76 1.0 0.02 0.02) = 0.001% HB3 CYS 121 - HN ASP- 36 19.30 +/- 3.81 0.296% * 0.1665% (0.90 1.0 0.02 0.02) = 0.001% HA VAL 122 - HN ASP- 36 21.47 +/- 3.88 0.253% * 0.1857% (1.00 1.0 0.02 0.02) = 0.001% HA GLU- 64 - HN ASP- 36 21.21 +/- 4.65 0.323% * 0.1051% (0.57 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HN ASP- 36 18.18 +/- 3.15 0.343% * 0.0977% (0.53 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HN ASP- 36 21.19 +/- 3.17 0.193% * 0.1714% (0.92 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN ASP- 36 22.97 +/- 4.34 0.165% * 0.1714% (0.92 1.0 0.02 0.02) = 0.000% HA ASN 119 - HN ASP- 36 19.21 +/- 6.45 0.478% * 0.0463% (0.25 1.0 0.02 0.02) = 0.000% HA THR 106 - HN ASP- 36 28.27 +/- 4.77 0.111% * 0.1487% (0.80 1.0 0.02 0.02) = 0.000% HA ASN 76 - HN ASP- 36 18.95 +/- 3.23 0.268% * 0.0413% (0.22 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN ASP- 36 20.25 +/- 3.29 0.337% * 0.0282% (0.15 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HN ASP- 36 23.49 +/- 4.75 0.165% * 0.0516% (0.28 1.0 0.02 0.02) = 0.000% HA GLU- 107 - HN ASP- 36 28.36 +/- 4.73 0.095% * 0.0463% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 88 (7.76, 8.88, 126.48 ppm): 4 chemical-shift based assignments, quality = 0.997, support = 4.62, residual support = 22.2: * T HN ALA 37 - HN ASP- 36 3.60 +/- 0.70 91.022% * 99.7811% (1.00 10.00 4.62 22.19) = 99.997% kept HN ALA 42 - HN ASP- 36 10.95 +/- 2.24 8.051% * 0.0198% (0.20 1.00 0.02 0.02) = 0.002% HN SER 124 - HN ASP- 36 25.12 +/- 3.99 0.542% * 0.1000% (1.00 1.00 0.02 0.02) = 0.001% HN VAL 125 - HN ASP- 36 26.83 +/- 3.96 0.385% * 0.0991% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 89 (1.92, 8.88, 126.48 ppm): 14 chemical-shift based assignments, quality = 0.736, support = 0.02, residual support = 0.02: HB2 GLU- 10 - HN ASP- 36 13.26 +/- 5.98 22.086% * 9.0897% (0.76 0.02 0.02) = 26.927% kept HB ILE 29 - HN ASP- 36 16.85 +/- 2.30 8.714% * 11.7887% (0.99 0.02 0.02) = 13.779% kept HB2 PRO 116 - HN ASP- 36 21.02 +/- 5.45 8.009% * 9.0897% (0.76 0.02 0.02) = 9.764% kept HB3 GLU- 56 - HN ASP- 36 24.34 +/- 5.43 5.568% * 11.4785% (0.96 0.02 0.02) = 8.573% kept HB2 GLU- 75 - HN ASP- 36 17.62 +/- 3.34 9.576% * 5.3324% (0.45 0.02 0.02) = 6.849% kept HB2 PRO 112 - HN ASP- 36 21.10 +/- 4.08 6.189% * 7.9706% (0.67 0.02 0.02) = 6.617% kept HB2 LEU 23 - HN ASP- 36 21.17 +/- 1.70 4.212% * 11.6585% (0.98 0.02 0.02) = 6.587% kept HD3 LYS+ 63 - HN ASP- 36 22.85 +/- 4.97 4.491% * 9.5240% (0.80 0.02 0.02) = 5.736% kept HG2 PRO 112 - HN ASP- 36 20.70 +/- 3.65 6.552% * 3.8760% (0.33 0.02 0.02) = 3.406% kept HG3 PRO 31 - HN ASP- 36 17.23 +/- 1.15 8.423% * 2.9658% (0.25 0.02 0.02) = 3.351% kept HB3 GLN 102 - HN ASP- 36 25.15 +/- 3.15 2.808% * 7.2141% (0.61 0.02 0.02) = 2.717% kept HB3 CYS 123 - HN ASP- 36 23.57 +/- 4.92 6.308% * 2.6480% (0.22 0.02 0.02) = 2.240% kept HB3 LYS+ 55 - HN ASP- 36 23.04 +/- 3.81 3.896% * 3.3070% (0.28 0.02 0.02) = 1.728% kept HB3 ARG+ 53 - HN ASP- 36 23.82 +/- 4.33 3.169% * 4.0571% (0.34 0.02 0.02) = 1.724% kept Reference assignment not found: HB3 PRO 35 - HN ASP- 36 Distance limit 5.50 A violated in 18 structures by 4.45 A, eliminated. Peak unassigned. Peak 90 (2.10, 8.88, 126.48 ppm): 16 chemical-shift based assignments, quality = 0.326, support = 2.54, residual support = 3.03: O HB3 PRO 35 - HN ASP- 36 3.15 +/- 0.41 76.384% * 97.2580% (0.33 10.0 2.54 3.03) = 99.945% kept HB VAL 87 - HN ASP- 36 15.38 +/- 6.28 5.037% * 0.2277% (0.76 1.0 0.02 0.02) = 0.015% HG2 GLU- 45 - HN ASP- 36 15.30 +/- 4.59 8.664% * 0.0920% (0.31 1.0 0.02 0.02) = 0.011% HB3 LEU 43 - HN ASP- 36 11.61 +/- 1.72 2.011% * 0.2818% (0.94 1.0 0.02 0.02) = 0.008% HG3 GLU- 64 - HN ASP- 36 21.11 +/- 4.54 1.330% * 0.2416% (0.81 1.0 0.02 0.02) = 0.004% HB3 GLU- 75 - HN ASP- 36 17.60 +/- 3.61 1.029% * 0.2934% (0.98 1.0 0.02 0.02) = 0.004% HB2 MET 118 - HN ASP- 36 20.18 +/- 6.55 1.190% * 0.2277% (0.76 1.0 0.02 0.02) = 0.004% HB VAL 65 - HN ASP- 36 20.37 +/- 4.65 0.657% * 0.2750% (0.92 1.0 0.02 0.02) = 0.002% HG2 PRO 112 - HN ASP- 36 20.70 +/- 3.65 0.643% * 0.2514% (0.84 1.0 0.02 0.02) = 0.002% HG2 GLU- 64 - HN ASP- 36 21.18 +/- 4.51 1.120% * 0.1276% (0.43 1.0 0.02 0.02) = 0.002% HB2 LYS+ 110 - HN ASP- 36 24.72 +/- 4.33 0.300% * 0.1567% (0.53 1.0 0.02 0.02) = 0.001% HB VAL 125 - HN ASP- 36 27.99 +/- 4.29 0.200% * 0.1807% (0.61 1.0 0.02 0.02) = 0.000% HD3 LYS+ 110 - HN ASP- 36 25.62 +/- 4.86 0.269% * 0.1336% (0.45 1.0 0.02 0.02) = 0.000% HB3 LYS+ 120 - HN ASP- 36 20.10 +/- 5.21 0.670% * 0.0460% (0.15 1.0 0.02 0.02) = 0.000% HB VAL 105 - HN ASP- 36 28.89 +/- 3.90 0.150% * 0.1450% (0.49 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN ASP- 36 21.10 +/- 2.97 0.346% * 0.0618% (0.21 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 91 (4.26, 8.78, 126.61 ppm): 23 chemical-shift based assignments, quality = 0.761, support = 4.44, residual support = 25.9: O HA VAL 94 - HN THR 95 2.37 +/- 0.15 75.604% * 92.1967% (0.76 10.0 4.45 25.95) = 99.758% kept HA GLU- 75 - HN THR 95 14.06 +/- 5.54 2.477% * 6.3090% (0.99 1.0 1.05 1.12) = 0.224% kept HA LYS+ 108 - HN THR 95 21.00 +/- 6.43 7.116% * 0.0301% (0.25 1.0 0.02 0.02) = 0.003% HA ASN 119 - HN THR 95 17.18 +/- 7.28 2.103% * 0.1008% (0.83 1.0 0.02 0.02) = 0.003% HA SER 85 - HN THR 95 13.40 +/- 3.62 1.358% * 0.0966% (0.80 1.0 0.02 0.02) = 0.002% HA LEU 90 - HN THR 95 9.74 +/- 1.86 1.624% * 0.0587% (0.48 1.0 0.02 0.02) = 0.001% HA ARG+ 84 - HN THR 95 13.45 +/- 4.19 0.976% * 0.0966% (0.80 1.0 0.02 0.02) = 0.001% HA ALA 11 - HN THR 95 14.00 +/- 4.45 1.010% * 0.0876% (0.72 1.0 0.02 0.02) = 0.001% HA ASN 76 - HN THR 95 15.33 +/- 4.11 0.791% * 0.0966% (0.80 1.0 0.02 0.02) = 0.001% HA GLU- 107 - HN THR 95 22.62 +/- 6.21 0.601% * 0.1008% (0.83 1.0 0.02 0.02) = 0.001% HB3 CYS 121 - HN THR 95 16.44 +/- 6.27 1.368% * 0.0372% (0.31 1.0 0.02 0.02) = 0.001% HA CYS 121 - HN THR 95 16.01 +/- 5.94 1.565% * 0.0239% (0.20 1.0 0.02 0.02) = 0.001% HA VAL 65 - HN THR 95 18.18 +/- 4.79 0.328% * 0.1046% (0.86 1.0 0.02 0.02) = 0.000% HA VAL 122 - HN THR 95 17.82 +/- 5.25 0.445% * 0.0683% (0.56 1.0 0.02 0.02) = 0.000% HA GLU- 10 - HN THR 95 14.10 +/- 4.51 0.959% * 0.0301% (0.25 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HN THR 95 19.03 +/- 4.01 0.237% * 0.1206% (1.00 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HN THR 95 18.93 +/- 3.31 0.199% * 0.0966% (0.80 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN THR 95 20.74 +/- 2.89 0.159% * 0.0966% (0.80 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HN THR 95 21.27 +/- 3.02 0.136% * 0.1046% (0.86 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN THR 95 19.40 +/- 3.65 0.220% * 0.0587% (0.48 1.0 0.02 0.02) = 0.000% HA THR 106 - HN THR 95 22.57 +/- 5.16 0.356% * 0.0269% (0.22 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN THR 95 17.82 +/- 2.38 0.205% * 0.0283% (0.23 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HN THR 95 21.75 +/- 3.61 0.161% * 0.0301% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 92 (8.77, 8.78, 126.61 ppm): 1 diagonal assignment: * HN THR 95 - HN THR 95 (0.86) kept Peak 93 (3.99, 8.78, 126.61 ppm): 3 chemical-shift based assignments, quality = 0.563, support = 4.54, residual support = 32.5: * O HB THR 95 - HN THR 95 2.60 +/- 0.43 92.808% * 99.7577% (0.56 10.0 4.54 32.53) = 99.989% kept HA1 GLY 92 - HN THR 95 8.24 +/- 1.03 5.138% * 0.1762% (1.00 1.0 0.02 0.02) = 0.010% HA THR 38 - HN THR 95 11.89 +/- 2.19 2.054% * 0.0661% (0.37 1.0 0.02 0.02) = 0.001% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 94 (0.67, 8.78, 126.61 ppm): 7 chemical-shift based assignments, quality = 0.409, support = 4.15, residual support = 21.8: * QG2 VAL 94 - HN THR 95 3.31 +/- 0.87 49.231% * 46.6860% (0.41 4.87 25.95) = 64.723% kept HG12 ILE 19 - HN THR 95 6.10 +/- 2.84 27.114% * 29.6536% (0.45 2.84 14.07) = 22.642% kept QD1 ILE 19 - HN THR 95 5.70 +/- 2.18 19.970% * 22.4149% (0.34 2.82 14.07) = 12.605% kept QG2 ILE 48 - HN THR 95 13.93 +/- 2.95 0.886% * 0.4419% (0.94 0.02 0.02) = 0.011% QG1 VAL 62 - HN THR 95 15.70 +/- 3.05 0.555% * 0.4303% (0.92 0.02 0.02) = 0.007% QG2 ILE 101 - HN THR 95 13.37 +/- 1.88 1.191% * 0.1817% (0.39 0.02 0.02) = 0.006% QG2 ILE 68 - HN THR 95 16.14 +/- 5.67 1.053% * 0.1916% (0.41 0.02 0.02) = 0.006% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 95 (1.07, 8.78, 126.61 ppm): 1 chemical-shift based assignment, quality = 0.604, support = 4.91, residual support = 32.5: * QG2 THR 95 - HN THR 95 3.52 +/- 0.27 100.000% *100.0000% (0.60 4.91 32.53) = 100.000% kept Distance limit 5.34 A violated in 0 structures by 0.00 A, kept. Peak 96 (4.86, 8.78, 126.61 ppm): 3 chemical-shift based assignments, quality = 0.622, support = 2.98, residual support = 18.7: * HA THR 96 - HN THR 95 4.94 +/- 0.42 45.183% * 64.4582% (0.68 3.35 21.67) = 61.446% kept HA ILE 19 - HN THR 95 4.88 +/- 2.26 52.133% * 35.0254% (0.52 2.38 14.07) = 38.524% kept HA ASP- 115 - HN THR 95 18.74 +/- 5.60 2.684% * 0.5164% (0.92 0.02 0.02) = 0.029% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 97 (4.40, 8.78, 126.61 ppm): 14 chemical-shift based assignments, quality = 0.993, support = 4.44, residual support = 32.5: * O HA THR 95 - HN THR 95 2.88 +/- 0.07 83.629% * 99.2064% (0.99 10.0 4.44 32.53) = 99.988% kept HA PRO 116 - HN THR 95 18.64 +/- 6.42 3.255% * 0.0830% (0.83 1.0 0.02 0.02) = 0.003% HA ALA 91 - HN THR 95 10.25 +/- 1.33 2.269% * 0.0603% (0.60 1.0 0.02 0.02) = 0.002% HA LYS+ 66 - HN THR 95 15.66 +/- 5.01 2.423% * 0.0373% (0.37 1.0 0.02 0.02) = 0.001% HA PRO 86 - HN THR 95 14.70 +/- 3.52 1.126% * 0.0760% (0.76 1.0 0.02 0.02) = 0.001% HA ALA 37 - HN THR 95 12.64 +/- 2.32 2.350% * 0.0339% (0.34 1.0 0.02 0.02) = 0.001% HA HIS+ 14 - HN THR 95 13.29 +/- 2.31 1.212% * 0.0603% (0.60 1.0 0.02 0.02) = 0.001% HA PRO 112 - HN THR 95 18.37 +/- 5.10 0.778% * 0.0892% (0.89 1.0 0.02 0.02) = 0.001% HA SER 88 - HN THR 95 14.05 +/- 1.65 0.844% * 0.0722% (0.72 1.0 0.02 0.02) = 0.001% HA ASN 57 - HN THR 95 20.59 +/- 2.48 0.263% * 0.0985% (0.99 1.0 0.02 0.02) = 0.000% HA SER 27 - HN THR 95 15.30 +/- 1.94 0.689% * 0.0373% (0.37 1.0 0.02 0.02) = 0.000% HA PRO 104 - HN THR 95 22.60 +/- 3.49 0.249% * 0.0985% (0.99 1.0 0.02 0.02) = 0.000% HA LYS+ 60 - HN THR 95 20.03 +/- 4.24 0.473% * 0.0248% (0.25 1.0 0.02 0.02) = 0.000% HA TRP 51 - HN THR 95 18.60 +/- 2.86 0.440% * 0.0221% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 98 (1.84, 8.78, 126.61 ppm): 10 chemical-shift based assignments, quality = 0.562, support = 4.56, residual support = 25.9: HB VAL 94 - HN THR 95 4.02 +/- 0.48 65.519% * 96.0541% (0.56 4.57 25.95) = 99.803% kept HB2 LYS+ 66 - HN THR 95 16.44 +/- 5.61 6.115% * 0.7411% (0.99 0.02 0.02) = 0.072% * HB3 LYS+ 72 - HN THR 95 19.22 +/- 6.94 3.518% * 0.6204% (0.83 0.02 0.02) = 0.035% HD3 LYS+ 117 - HN THR 95 19.70 +/- 8.30 6.111% * 0.2534% (0.34 0.02 0.02) = 0.025% HD3 LYS+ 72 - HN THR 95 20.14 +/- 7.44 8.486% * 0.1470% (0.20 0.02 0.02) = 0.020% HG3 LYS+ 108 - HN THR 95 21.36 +/- 6.00 4.281% * 0.2292% (0.31 0.02 0.02) = 0.016% HB3 LYS+ 60 - HN THR 95 19.86 +/- 3.67 0.959% * 0.6443% (0.86 0.02 0.02) = 0.010% HB2 PRO 59 - HN THR 95 19.77 +/- 4.30 1.034% * 0.5947% (0.80 0.02 0.02) = 0.010% HG2 PRO 112 - HN THR 95 16.64 +/- 5.05 3.484% * 0.1211% (0.16 0.02 0.02) = 0.007% HB2 PRO 104 - HN THR 95 22.55 +/- 3.83 0.494% * 0.5947% (0.80 0.02 0.02) = 0.005% Reference assignment eliminated. Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 99 (4.05, 8.35, 126.51 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 100 (0.86, 8.35, 126.51 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 101 (8.33, 8.35, 126.51 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 102 (7.86, 7.85, 126.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 104 (4.06, 8.31, 126.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 105 (8.30, 8.31, 126.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 106 (1.78, 8.31, 126.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 107 (0.84, 8.31, 126.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 108 (4.37, 8.28, 126.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 109 (1.39, 8.28, 126.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 110 (4.12, 8.47, 126.06 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 111 (8.47, 8.47, 126.06 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 112 (7.76, 7.75, 125.98 ppm): 2 diagonal assignments: HN VAL 125 - HN VAL 125 (0.81) kept HN SER 124 - HN SER 124 (0.79) kept Peak 113 (3.88, 7.75, 125.98 ppm): 20 chemical-shift based assignments, quality = 0.716, support = 0.0908, residual support = 0.02: HD2 PRO 116 - HN SER 124 12.35 +/- 4.51 11.712% * 34.8889% (0.80 0.14 0.02) = 60.505% kept HA2 GLY 114 - HN SER 124 12.85 +/- 5.28 11.543% * 2.7024% (0.43 0.02 0.02) = 4.619% kept HD2 PRO 116 - HN VAL 125 14.92 +/- 4.27 5.489% * 5.3521% (0.84 0.02 0.02) = 4.350% kept HD2 PRO 86 - HN SER 124 18.84 +/- 5.90 5.569% * 4.9571% (0.78 0.02 0.02) = 4.088% kept HA GLU- 45 - HN SER 124 20.53 +/- 5.19 5.629% * 4.1130% (0.65 0.02 0.02) = 3.428% kept HB3 SER 77 - HN SER 124 13.46 +/- 3.55 7.418% * 2.7024% (0.43 0.02 0.02) = 2.968% kept HB3 SER 77 - HN VAL 125 14.29 +/- 4.06 6.338% * 2.8410% (0.45 0.02 0.02) = 2.666% kept HA GLU- 45 - HN VAL 125 22.15 +/- 5.46 4.078% * 4.3239% (0.68 0.02 0.02) = 2.611% kept HA2 GLY 114 - HN VAL 125 15.18 +/- 5.06 5.351% * 2.8410% (0.45 0.02 0.02) = 2.251% kept HD2 PRO 86 - HN VAL 125 20.65 +/- 5.42 2.878% * 5.2113% (0.82 0.02 0.02) = 2.221% kept HB2 SER 85 - HN SER 124 18.79 +/- 4.94 4.781% * 2.5002% (0.39 0.02 0.02) = 1.770% kept HD3 PRO 35 - HN SER 124 22.50 +/- 4.65 1.543% * 5.1365% (0.81 0.02 0.02) = 1.174% kept HB3 SER 27 - HN SER 124 23.50 +/- 6.52 1.898% * 3.9255% (0.62 0.02 0.02) = 1.103% kept HB2 SER 77 - HN VAL 125 13.83 +/- 3.98 8.274% * 0.8332% (0.13 0.02 0.02) = 1.021% kept HB3 SER 27 - HN VAL 125 25.18 +/- 6.78 1.645% * 4.1267% (0.65 0.02 0.02) = 1.005% kept HB3 SER 88 - HN SER 124 21.62 +/- 6.66 2.850% * 2.3029% (0.36 0.02 0.02) = 0.972% kept HB2 SER 77 - HN SER 124 13.16 +/- 3.40 8.279% * 0.7925% (0.12 0.02 0.02) = 0.972% kept HD3 PRO 35 - HN VAL 125 24.15 +/- 4.48 1.177% * 5.3999% (0.85 0.02 0.02) = 0.941% kept HB2 SER 85 - HN VAL 125 20.82 +/- 4.38 2.017% * 2.6284% (0.41 0.02 0.02) = 0.785% kept HB3 SER 88 - HN VAL 125 23.69 +/- 5.92 1.532% * 2.4209% (0.38 0.02 0.02) = 0.549% kept Distance limit 5.50 A violated in 11 structures by 1.99 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. Peak 114 (8.36, 8.38, 125.77 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 115 (0.83, 8.38, 125.77 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 116 (7.75, 7.77, 125.85 ppm): 2 diagonal assignments: HN VAL 125 - HN VAL 125 (0.66) kept HN SER 124 - HN SER 124 (0.64) kept Peak 117 (4.48, 7.77, 125.85 ppm): 16 chemical-shift based assignments, quality = 0.665, support = 0.998, residual support = 0.992: O HA CYS 123 - HN SER 124 2.33 +/- 0.07 81.044% * 92.3441% (0.67 10.0 1.00 1.00) = 99.593% kept HA CYS 123 - HN VAL 125 6.00 +/- 0.29 5.048% * 5.5600% (0.63 1.0 0.64 0.02) = 0.374% kept HA MET 126 - HN VAL 125 5.51 +/- 0.37 6.638% * 0.1894% (0.68 1.0 0.02 0.02) = 0.017% HA MET 126 - HN SER 124 7.64 +/- 0.87 2.627% * 0.2001% (0.72 1.0 0.02 0.02) = 0.007% HA SER 77 - HN VAL 125 14.05 +/- 3.52 1.128% * 0.1748% (0.63 1.0 0.02 0.02) = 0.003% HA SER 77 - HN SER 124 13.29 +/- 2.86 0.736% * 0.1847% (0.67 1.0 0.02 0.02) = 0.002% HA LYS+ 32 - HN SER 124 21.62 +/- 6.44 0.568% * 0.2261% (0.82 1.0 0.02 0.02) = 0.002% HA LYS+ 32 - HN VAL 125 23.55 +/- 6.08 0.222% * 0.2140% (0.77 1.0 0.02 0.02) = 0.001% HA ILE 100 - HN VAL 125 23.35 +/- 5.67 0.315% * 0.1500% (0.54 1.0 0.02 0.02) = 0.001% HA ILE 100 - HN SER 124 21.99 +/- 5.60 0.222% * 0.1584% (0.57 1.0 0.02 0.02) = 0.000% HA GLN 102 - HN SER 124 22.09 +/- 6.07 0.216% * 0.1584% (0.57 1.0 0.02 0.02) = 0.000% HB THR 79 - HN SER 124 17.08 +/- 3.34 0.290% * 0.1034% (0.37 1.0 0.02 0.02) = 0.000% HA GLN 102 - HN VAL 125 23.24 +/- 5.93 0.197% * 0.1500% (0.54 1.0 0.02 0.02) = 0.000% HB THR 79 - HN VAL 125 17.89 +/- 3.71 0.268% * 0.0979% (0.35 1.0 0.02 0.02) = 0.000% HA GLU- 50 - HN VAL 125 23.32 +/- 5.52 0.262% * 0.0432% (0.16 1.0 0.02 0.02) = 0.000% HA GLU- 50 - HN SER 124 21.97 +/- 5.09 0.218% * 0.0456% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 118 (0.84, 8.30, 125.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 119 (1.57, 8.30, 125.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 120 (4.10, 8.35, 125.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 121 (8.33, 8.35, 125.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 122 (1.69, 8.35, 125.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 123 (8.59, 8.60, 125.48 ppm): 1 diagonal assignment: * HN LYS+ 20 - HN LYS+ 20 (0.90) kept Peak 124 (4.88, 8.60, 125.48 ppm): 3 chemical-shift based assignments, quality = 0.918, support = 4.77, residual support = 33.4: * O HA ILE 19 - HN LYS+ 20 2.37 +/- 0.19 74.133% * 98.1138% (0.92 10.0 4.79 33.60) = 99.360% kept HA THR 96 - HN LYS+ 20 4.86 +/- 2.10 25.600% * 1.8302% (0.28 1.0 1.24 3.46) = 0.640% kept HA ASP- 115 - HN LYS+ 20 18.22 +/- 3.40 0.267% * 0.0559% (0.53 1.0 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 125 (0.00, 8.60, 125.48 ppm): 1 chemical-shift based assignment, quality = 0.486, support = 6.0, residual support = 33.6: * QG2 ILE 19 - HN LYS+ 20 2.87 +/- 0.94 100.000% *100.0000% (0.49 6.00 33.60) = 100.000% kept Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 126 (0.67, 8.60, 125.48 ppm): 7 chemical-shift based assignments, quality = 0.581, support = 5.01, residual support = 32.0: QD1 ILE 19 - HN LYS+ 20 3.43 +/- 1.20 42.605% * 40.3902% (0.53 5.18 33.60) = 52.203% kept * HG12 ILE 19 - HN LYS+ 20 4.22 +/- 0.86 28.085% * 50.3534% (0.65 5.26 33.60) = 42.901% kept QG2 VAL 94 - HN LYS+ 20 6.41 +/- 1.90 19.064% * 8.3447% (0.61 0.93 1.48) = 4.826% kept QG2 ILE 48 - HN LYS+ 20 10.79 +/- 2.30 3.248% * 0.2884% (0.97 0.02 0.02) = 0.028% QG2 ILE 68 - HN LYS+ 20 15.07 +/- 4.45 3.297% * 0.1796% (0.61 0.02 0.02) = 0.018% QG1 VAL 62 - HN LYS+ 20 13.23 +/- 2.08 1.622% * 0.2955% (1.00 0.02 0.02) = 0.015% QG2 ILE 101 - HN LYS+ 20 10.85 +/- 1.67 2.079% * 0.1483% (0.50 0.02 0.02) = 0.009% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 127 (1.35, 8.60, 125.48 ppm): 7 chemical-shift based assignments, quality = 0.724, support = 4.51, residual support = 47.3: * O HB3 LYS+ 20 - HN LYS+ 20 3.25 +/- 0.56 67.072% * 93.9770% (0.73 10.0 4.54 47.68) = 99.225% kept QG2 THR 39 - HN LYS+ 20 9.04 +/- 3.20 15.850% * 1.6970% (0.22 1.0 1.18 1.68) = 0.423% kept HB3 LEU 17 - HN LYS+ 20 8.21 +/- 1.01 5.371% * 3.9387% (0.90 1.0 0.68 0.10) = 0.333% kept HG3 ARG+ 22 - HN LYS+ 20 9.00 +/- 1.40 4.892% * 0.1249% (0.96 1.0 0.02 0.02) = 0.010% QB ALA 11 - HN LYS+ 20 13.04 +/- 3.49 2.426% * 0.0889% (0.69 1.0 0.02 0.02) = 0.003% HG3 LYS+ 81 - HN LYS+ 20 16.72 +/- 5.62 1.679% * 0.1249% (0.96 1.0 0.02 0.02) = 0.003% HG2 LYS+ 78 - HN LYS+ 20 16.77 +/- 4.00 2.710% * 0.0486% (0.37 1.0 0.02 0.02) = 0.002% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 128 (4.83, 8.60, 125.48 ppm): 3 chemical-shift based assignments, quality = 0.624, support = 1.81, residual support = 2.16: HB THR 39 - HN LYS+ 20 10.54 +/- 4.09 33.047% * 83.1000% (0.76 2.03 1.68) = 73.036% kept HA THR 96 - HN LYS+ 20 4.86 +/- 2.10 61.074% * 16.5689% (0.25 1.24 3.46) = 26.912% kept HA LEU 23 - HN LYS+ 20 11.06 +/- 0.47 5.879% * 0.3311% (0.31 0.02 2.51) = 0.052% Distance limit 4.34 A violated in 2 structures by 0.39 A, kept. Peak 129 (1.02, 8.60, 125.48 ppm): 2 chemical-shift based assignments, quality = 0.543, support = 3.54, residual support = 44.1: * HG3 LYS+ 20 - HN LYS+ 20 3.97 +/- 0.60 85.693% * 67.1934% (0.53 3.73 47.68) = 92.463% kept QG1 VAL 99 - HN LYS+ 20 8.08 +/- 1.11 14.307% * 32.8066% (0.76 1.25 0.65) = 7.537% kept Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 130 (4.65, 8.60, 125.48 ppm): 3 chemical-shift based assignments, quality = 0.576, support = 0.02, residual support = 0.02: HA LYS+ 120 - HN LYS+ 20 17.26 +/- 4.05 25.532% * 64.3400% (0.83 0.02 0.02) = 55.127% kept HA TYR 83 - HN LYS+ 20 14.15 +/- 3.12 38.022% * 23.7748% (0.31 0.02 0.02) = 30.336% kept HA ASN 89 - HN LYS+ 20 14.49 +/- 3.64 36.446% * 11.8852% (0.15 0.02 0.02) = 14.537% kept Reference assignment not found: HA LYS+ 20 - HN LYS+ 20 Distance limit 5.32 A violated in 19 structures by 5.79 A, eliminated. Peak unassigned. Peak 131 (7.94, 7.94, 125.23 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 132 (4.52, 7.94, 125.23 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 133 (5.25, 8.94, 125.29 ppm): 1 chemical-shift based assignment, quality = 0.411, support = 2.16, residual support = 6.57: * O HA PHE 21 - HN ARG+ 22 2.28 +/- 0.08 100.000% *100.0000% (0.41 10.0 2.16 6.57) = 100.000% kept Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 134 (1.20, 8.94, 125.29 ppm): 3 chemical-shift based assignments, quality = 0.63, support = 0.02, residual support = 0.02: HB2 LEU 67 - HN ARG+ 22 14.57 +/- 5.04 30.372% * 57.7833% (0.87 0.02 0.02) = 51.505% kept HG12 ILE 100 - HN ARG+ 22 10.29 +/- 3.28 49.361% * 27.3860% (0.41 0.02 0.02) = 39.673% kept HB2 LEU 74 - HN ARG+ 22 15.47 +/- 3.91 20.267% * 14.8307% (0.22 0.02 0.02) = 8.821% kept Distance limit 4.76 A violated in 19 structures by 4.35 A, eliminated. Peak unassigned. Peak 135 (0.94, 8.94, 125.29 ppm): 11 chemical-shift based assignments, quality = 0.594, support = 4.46, residual support = 10.0: QG2 ILE 29 - HN ARG+ 22 5.01 +/- 1.62 35.214% * 68.0346% (0.73 4.72 7.99) = 65.121% kept * QG2 VAL 99 - HN ARG+ 22 4.91 +/- 3.12 46.411% * 27.2960% (0.34 4.03 13.97) = 34.435% kept QD1 LEU 17 - HN ARG+ 22 10.11 +/- 2.71 6.150% * 2.0061% (0.99 0.10 0.02) = 0.335% kept QG2 VAL 105 - HN ARG+ 22 15.19 +/- 4.55 1.743% * 0.3892% (0.98 0.02 0.02) = 0.018% QG2 VAL 62 - HN ARG+ 22 11.53 +/- 1.82 1.963% * 0.3444% (0.87 0.02 0.02) = 0.018% QG2 VAL 80 - HN ARG+ 22 13.47 +/- 3.99 2.700% * 0.2408% (0.61 0.02 0.02) = 0.018% HB2 ARG+ 84 - HN ARG+ 22 16.34 +/- 3.88 1.517% * 0.3832% (0.97 0.02 0.02) = 0.016% QG1 VAL 105 - HN ARG+ 22 15.84 +/- 4.17 1.100% * 0.3961% (1.00 0.02 0.02) = 0.012% HG3 LYS+ 110 - HN ARG+ 22 19.23 +/- 4.46 1.140% * 0.2883% (0.73 0.02 0.02) = 0.009% HG12 ILE 68 - HN ARG+ 22 17.30 +/- 4.34 1.010% * 0.3179% (0.80 0.02 0.02) = 0.009% QG2 VAL 73 - HN ARG+ 22 15.09 +/- 2.54 1.052% * 0.3034% (0.76 0.02 0.02) = 0.009% Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 136 (0.72, 8.94, 125.29 ppm): 7 chemical-shift based assignments, quality = 0.64, support = 0.369, residual support = 0.0374: QG2 ILE 101 - HN ARG+ 22 7.96 +/- 3.31 23.631% * 65.3003% (0.67 0.46 0.02) = 72.544% kept QG2 THR 96 - HN ARG+ 22 7.19 +/- 2.43 23.375% * 17.0887% (0.45 0.18 0.11) = 18.778% kept QG1 VAL 40 - HN ARG+ 22 10.49 +/- 4.00 18.331% * 4.0322% (0.95 0.02 0.02) = 3.475% kept QG2 ILE 48 - HN ARG+ 22 9.13 +/- 2.18 14.210% * 3.1238% (0.73 0.02 0.02) = 2.087% kept HG3 LYS+ 66 - HN ARG+ 22 14.31 +/- 5.19 10.524% * 2.5854% (0.61 0.02 0.02) = 1.279% kept QD1 ILE 68 - HN ARG+ 22 13.86 +/- 3.36 5.083% * 3.9348% (0.92 0.02 0.02) = 0.940% kept HG LEU 74 - HN ARG+ 22 15.47 +/- 4.36 4.845% * 3.9348% (0.92 0.02 0.02) = 0.896% kept Distance limit 5.09 A violated in 3 structures by 0.54 A, kept. Not enough total support, support cutoff is 0.48 Peak unassigned. Peak 137 (5.14, 8.94, 125.29 ppm): 1 chemical-shift based assignment, quality = 0.607, support = 2.69, residual support = 8.0: * O HA ARG+ 22 - HN ARG+ 22 2.87 +/- 0.03 100.000% *100.0000% (0.61 10.0 2.69 8.00) = 100.000% kept Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 138 (8.29, 8.94, 125.29 ppm): 5 chemical-shift based assignments, quality = 0.448, support = 2.27, residual support = 9.93: HN VAL 99 - HN ARG+ 22 5.48 +/- 4.09 56.845% * 56.3807% (0.22 3.01 13.97) = 70.797% kept HN ASP- 28 - HN ARG+ 22 7.43 +/- 1.30 32.317% * 40.5331% (1.00 0.48 0.14) = 28.935% kept HN ASN 89 - HN ARG+ 22 18.67 +/- 3.15 5.087% * 1.3463% (0.80 0.02 0.02) = 0.151% kept HN ALA 91 - HN ARG+ 22 16.68 +/- 2.63 3.298% * 1.2209% (0.73 0.02 0.02) = 0.089% HN GLN 16 - HN ARG+ 22 16.67 +/- 2.08 2.453% * 0.5190% (0.31 0.02 0.02) = 0.028% Distance limit 5.50 A violated in 2 structures by 0.33 A, kept. Peak 139 (1.67, 8.94, 125.29 ppm): 9 chemical-shift based assignments, quality = 0.528, support = 2.7, residual support = 7.97: * O HB3 ARG+ 22 - HN ARG+ 22 2.40 +/- 0.24 83.726% * 89.2460% (0.53 10.0 2.71 8.00) = 99.663% kept HB ILE 100 - HN ARG+ 22 10.36 +/- 3.02 1.790% * 8.3575% (0.99 1.0 0.99 0.02) = 0.200% kept HB3 MET 97 - HN ARG+ 22 7.09 +/- 2.47 5.742% * 1.5962% (1.00 1.0 0.19 0.02) = 0.122% kept HB3 LYS+ 81 - HN ARG+ 22 17.95 +/- 6.19 3.598% * 0.1521% (0.90 1.0 0.02 0.02) = 0.007% HB3 LYS+ 66 - HN ARG+ 22 14.29 +/- 4.46 1.228% * 0.1663% (0.98 1.0 0.02 0.02) = 0.003% HG13 ILE 19 - HN ARG+ 22 9.24 +/- 1.58 2.244% * 0.0697% (0.41 1.0 0.02 0.19) = 0.002% HG3 ARG+ 84 - HN ARG+ 22 16.11 +/- 4.15 0.730% * 0.1566% (0.92 1.0 0.02 0.02) = 0.002% HD3 LYS+ 55 - HN ARG+ 22 14.17 +/- 3.49 0.855% * 0.0892% (0.53 1.0 0.02 0.02) = 0.001% HB3 MET 126 - HN ARG+ 22 27.53 +/- 4.43 0.087% * 0.1663% (0.98 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 140 (1.34, 8.94, 125.29 ppm): 6 chemical-shift based assignments, quality = 0.435, support = 2.73, residual support = 7.43: * HG3 ARG+ 22 - HN ARG+ 22 3.71 +/- 0.74 61.682% * 72.4973% (0.45 2.87 8.00) = 92.922% kept HB3 LYS+ 20 - HN ARG+ 22 6.32 +/- 0.58 15.757% * 12.3054% (0.20 1.10 0.02) = 4.029% kept QG2 THR 46 - HN ARG+ 22 8.61 +/- 1.92 10.003% * 14.1094% (0.34 0.73 0.02) = 2.933% kept HG3 LYS+ 81 - HN ARG+ 22 18.67 +/- 6.31 8.445% * 0.5057% (0.45 0.02 0.02) = 0.089% HB3 LEU 17 - HN ARG+ 22 13.11 +/- 2.22 2.711% * 0.3847% (0.34 0.02 0.02) = 0.022% QB ALA 11 - HN ARG+ 22 17.07 +/- 3.62 1.401% * 0.1975% (0.18 0.02 0.02) = 0.006% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 141 (1.13, 8.19, 125.39 ppm): 5 chemical-shift based assignments, quality = 0.699, support = 3.89, residual support = 10.4: * O QB ALA 33 - HN ALA 33 2.19 +/- 0.17 88.340% * 73.3886% (0.69 10.0 3.85 9.92) = 95.863% kept HG3 LYS+ 32 - HN ALA 33 4.84 +/- 0.60 10.584% * 26.4248% (1.00 1.0 4.96 20.26) = 4.135% kept HD3 LYS+ 111 - HN ALA 33 20.25 +/- 5.65 0.459% * 0.1031% (0.96 1.0 0.02 0.02) = 0.001% QG2 THR 61 - HN ALA 33 15.87 +/- 2.55 0.341% * 0.0648% (0.61 1.0 0.02 0.02) = 0.000% HG3 PRO 59 - HN ALA 33 19.33 +/- 3.77 0.276% * 0.0187% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 142 (4.47, 8.19, 125.39 ppm): 8 chemical-shift based assignments, quality = 0.8, support = 3.73, residual support = 20.3: * O HA LYS+ 32 - HN ALA 33 2.48 +/- 0.25 93.999% * 99.4216% (0.80 10.0 3.73 20.26) = 99.996% kept HA GLU- 50 - HN ALA 33 18.04 +/- 3.28 2.705% * 0.0803% (0.65 1.0 0.02 0.02) = 0.002% HA MET 118 - HN ALA 33 17.90 +/- 6.45 0.932% * 0.0557% (0.45 1.0 0.02 0.02) = 0.001% HA ILE 100 - HN ALA 33 18.17 +/- 2.40 0.333% * 0.1242% (1.00 1.0 0.02 0.02) = 0.000% HA SER 77 - HN ALA 33 17.40 +/- 4.51 0.884% * 0.0383% (0.31 1.0 0.02 0.02) = 0.000% HA CYS 123 - HN ALA 33 20.74 +/- 6.08 0.833% * 0.0383% (0.31 1.0 0.02 0.02) = 0.000% HA GLN 102 - HN ALA 33 22.07 +/- 2.74 0.180% * 0.1242% (1.00 1.0 0.02 0.02) = 0.000% HA MET 126 - HN ALA 33 27.41 +/- 6.51 0.133% * 0.1175% (0.94 1.0 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 143 (1.58, 8.19, 125.39 ppm): 11 chemical-shift based assignments, quality = 0.682, support = 4.23, residual support = 19.5: * HB3 LYS+ 32 - HN ALA 33 3.09 +/- 0.67 50.387% * 64.2587% (0.73 4.47 20.26) = 85.149% kept HD3 LYS+ 32 - HN ALA 33 4.93 +/- 1.05 22.089% * 18.4364% (0.25 3.73 20.26) = 10.710% kept HB ILE 19 - HN ALA 33 6.65 +/- 1.89 11.880% * 10.1122% (0.92 0.55 1.64) = 3.159% kept HG LEU 17 - HN ALA 33 8.31 +/- 2.50 6.118% * 5.8008% (0.90 0.33 2.65) = 0.933% kept HB3 LEU 90 - HN ALA 33 13.25 +/- 4.47 3.212% * 0.1628% (0.41 0.02 0.02) = 0.014% QB ALA 42 - HN ALA 33 10.04 +/- 2.30 2.585% * 0.1927% (0.49 0.02 0.02) = 0.013% HD3 LYS+ 81 - HN ALA 33 18.21 +/- 7.00 1.462% * 0.3026% (0.76 0.02 0.02) = 0.012% HG12 ILE 29 - HN ALA 33 12.28 +/- 1.46 0.867% * 0.1927% (0.49 0.02 0.02) = 0.004% HG13 ILE 29 - HN ALA 33 12.48 +/- 1.43 0.810% * 0.1222% (0.31 0.02 0.02) = 0.003% HD3 LYS+ 60 - HN ALA 33 20.13 +/- 3.81 0.237% * 0.3307% (0.83 0.02 0.02) = 0.002% QG2 THR 24 - HN ALA 33 17.33 +/- 1.41 0.353% * 0.0882% (0.22 0.02 0.02) = 0.001% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 144 (8.19, 8.19, 125.39 ppm): 1 diagonal assignment: * HN ALA 33 - HN ALA 33 (0.94) kept Peak 145 (4.92, 8.19, 125.39 ppm): 2 chemical-shift based assignments, quality = 0.237, support = 0.02, residual support = 0.02: HA HIS+ 98 - HN ALA 33 13.11 +/- 2.40 72.083% * 28.4053% (0.14 0.02 0.02) = 50.603% kept HA ILE 101 - HN ALA 33 18.36 +/- 2.63 27.917% * 71.5947% (0.34 0.02 0.02) = 49.397% kept Reference assignment not found: HA ALA 33 - HN ALA 33 Distance limit 5.50 A violated in 20 structures by 7.28 A, eliminated. Peak unassigned. Peak 146 (1.28, 8.19, 125.39 ppm): 6 chemical-shift based assignments, quality = 0.645, support = 3.61, residual support = 20.2: * HG2 LYS+ 32 - HN ALA 33 4.55 +/- 0.31 78.965% * 96.5999% (0.65 3.62 20.26) = 99.803% kept HB3 LEU 74 - HN ALA 33 16.43 +/- 4.79 10.442% * 0.6896% (0.83 0.02 0.02) = 0.094% HG2 LYS+ 81 - HN ALA 33 17.83 +/- 6.28 6.007% * 0.7968% (0.96 0.02 0.02) = 0.063% HG13 ILE 101 - HN ALA 33 17.59 +/- 2.90 1.919% * 0.8183% (0.99 0.02 0.02) = 0.021% HB2 LYS+ 55 - HN ALA 33 21.07 +/- 3.89 1.473% * 0.6611% (0.80 0.02 0.02) = 0.013% QB ALA 103 - HN ALA 33 20.19 +/- 2.94 1.195% * 0.4344% (0.53 0.02 0.02) = 0.007% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 147 (8.78, 8.19, 125.39 ppm): 4 chemical-shift based assignments, quality = 0.529, support = 2.24, residual support = 7.58: * HN PHE 34 - HN ALA 33 4.31 +/- 0.21 74.095% * 74.7647% (0.49 2.42 8.29) = 91.434% kept HN THR 95 - HN ALA 33 8.54 +/- 2.41 21.776% * 23.6689% (1.00 0.37 0.02) = 8.507% kept HN SER 69 - HN ALA 33 18.83 +/- 5.16 2.473% * 1.1739% (0.92 0.02 0.02) = 0.048% HN VAL 62 - HN ALA 33 18.42 +/- 3.03 1.655% * 0.3925% (0.31 0.02 0.02) = 0.011% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 153 (4.27, 8.29, 124.59 ppm): 21 chemical-shift based assignments, quality = 0.819, support = 3.15, residual support = 13.7: * O HA LEU 90 - HN ALA 91 2.22 +/- 0.06 72.279% * 98.5786% (0.82 10.0 3.15 13.68) = 99.971% kept HA ARG+ 84 - HN ALA 91 11.73 +/- 4.48 4.469% * 0.1097% (0.91 1.0 0.02 0.02) = 0.007% HA GLU- 75 - HN ALA 91 13.65 +/- 7.54 3.784% * 0.0798% (0.66 1.0 0.02 0.63) = 0.004% HA SER 85 - HN ALA 91 10.75 +/- 3.13 2.571% * 0.1097% (0.91 1.0 0.02 0.02) = 0.004% HA VAL 94 - HN ALA 91 7.85 +/- 1.41 2.290% * 0.1099% (0.91 1.0 0.02 0.02) = 0.004% HA ASN 76 - HN ALA 91 14.57 +/- 5.95 3.936% * 0.0413% (0.34 1.0 0.02 0.02) = 0.002% HA ASP- 36 - HN ALA 91 11.46 +/- 3.66 3.327% * 0.0375% (0.31 1.0 0.02 0.02) = 0.002% HA CYS 121 - HN ALA 91 15.74 +/- 7.07 1.533% * 0.0622% (0.52 1.0 0.02 0.02) = 0.001% HB3 CYS 121 - HN ALA 91 15.98 +/- 7.35 0.995% * 0.0798% (0.66 1.0 0.02 0.02) = 0.001% HA ALA 11 - HN ALA 91 13.69 +/- 5.61 1.929% * 0.0339% (0.28 1.0 0.02 0.16) = 0.001% HA VAL 65 - HN ALA 91 18.97 +/- 6.59 0.594% * 0.1077% (0.90 1.0 0.02 0.02) = 0.001% HA VAL 122 - HN ALA 91 17.32 +/- 6.61 0.595% * 0.1040% (0.86 1.0 0.02 0.02) = 0.001% HA ASN 119 - HN ALA 91 16.99 +/- 7.99 0.694% * 0.0452% (0.38 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HN ALA 91 19.99 +/- 5.97 0.242% * 0.0840% (0.70 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN ALA 91 23.62 +/- 5.93 0.138% * 0.1097% (0.91 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HN ALA 91 21.75 +/- 3.96 0.124% * 0.1097% (0.91 1.0 0.02 0.02) = 0.000% HA THR 106 - HN ALA 91 25.75 +/- 6.38 0.092% * 0.0667% (0.55 1.0 0.02 0.02) = 0.000% HA GLU- 107 - HN ALA 91 25.50 +/- 6.74 0.098% * 0.0452% (0.38 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HN ALA 91 24.14 +/- 4.66 0.090% * 0.0493% (0.41 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN ALA 91 21.41 +/- 4.36 0.120% * 0.0193% (0.16 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN ALA 91 22.18 +/- 3.73 0.099% * 0.0170% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 154 (1.37, 8.29, 124.59 ppm): 9 chemical-shift based assignments, quality = 0.839, support = 0.968, residual support = 0.83: HB3 LEU 17 - HN ALA 91 9.57 +/- 3.80 20.851% * 56.1338% (0.82 1.26 1.28) = 61.066% kept QB ALA 11 - HN ALA 91 11.58 +/- 4.94 19.612% * 29.6382% (0.91 0.60 0.16) = 30.328% kept HG3 LYS+ 81 - HN ALA 91 16.14 +/- 6.29 13.051% * 10.1352% (0.73 0.25 0.02) = 6.901% kept QG2 THR 39 - HN ALA 91 10.24 +/- 3.15 20.006% * 0.7220% (0.66 0.02 0.02) = 0.754% kept HG2 LYS+ 78 - HN ALA 91 15.81 +/- 5.66 10.256% * 0.8917% (0.82 0.02 0.02) = 0.477% kept HB3 LYS+ 20 - HN ALA 91 13.60 +/- 3.24 4.674% * 0.9855% (0.91 0.02 0.02) = 0.240% kept HG13 ILE 68 - HN ALA 91 18.71 +/- 6.74 4.008% * 0.5231% (0.48 0.02 0.02) = 0.109% kept HG3 ARG+ 22 - HN ALA 91 19.04 +/- 2.67 1.711% * 0.7962% (0.73 0.02 0.02) = 0.071% HD3 LYS+ 20 - HN ALA 91 14.56 +/- 3.18 5.831% * 0.1741% (0.16 0.02 0.02) = 0.053% Reference assignment not found: QB ALA 91 - HN ALA 91 Distance limit 4.01 A violated in 11 structures by 1.89 A, kept. Peak 155 (1.55, 8.29, 124.59 ppm): 9 chemical-shift based assignments, quality = 0.776, support = 2.49, residual support = 11.7: * HB3 LEU 90 - HN ALA 91 3.68 +/- 0.40 54.478% * 58.7783% (0.84 2.60 13.68) = 83.980% kept HG LEU 17 - HN ALA 91 9.29 +/- 4.10 20.310% * 24.2907% (0.41 2.21 1.28) = 12.939% kept HD3 LYS+ 81 - HN ALA 91 16.53 +/- 6.84 12.586% * 4.5894% (0.55 0.31 0.02) = 1.515% kept HB ILE 19 - HN ALA 91 10.40 +/- 2.74 5.529% * 10.2664% (0.38 1.02 0.02) = 1.489% kept QB ALA 42 - HN ALA 91 11.54 +/- 3.62 4.391% * 0.4245% (0.79 0.02 0.02) = 0.049% HG12 ILE 29 - HN ALA 91 17.55 +/- 3.95 0.972% * 0.4245% (0.79 0.02 0.02) = 0.011% HG13 ILE 29 - HN ALA 91 18.01 +/- 3.86 0.763% * 0.4796% (0.90 0.02 0.02) = 0.010% QG2 THR 24 - HN ALA 91 20.23 +/- 2.85 0.374% * 0.4893% (0.91 0.02 0.02) = 0.005% HD3 LYS+ 60 - HN ALA 91 22.51 +/- 5.06 0.595% * 0.2574% (0.48 0.02 0.02) = 0.004% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 156 (0.84, 8.29, 124.59 ppm): 9 chemical-shift based assignments, quality = 0.254, support = 2.42, residual support = 10.8: QD2 LEU 90 - HN ALA 91 3.97 +/- 0.89 27.435% * 30.3627% (0.18 2.99 13.68) = 38.940% kept * QD1 LEU 90 - HN ALA 91 4.60 +/- 0.87 20.106% * 40.1524% (0.31 2.30 13.68) = 37.740% kept QD2 LEU 17 - HN ALA 91 7.42 +/- 3.46 18.732% * 25.1164% (0.25 1.76 1.28) = 21.994% kept QG2 VAL 13 - HN ALA 91 9.88 +/- 5.33 15.282% * 1.0162% (0.91 0.02 0.02) = 0.726% kept QG1 VAL 13 - HN ALA 91 10.61 +/- 5.46 10.326% * 0.7835% (0.70 0.02 0.02) = 0.378% kept QG1 VAL 94 - HN ALA 91 7.90 +/- 1.62 5.170% * 0.4990% (0.44 0.02 0.02) = 0.121% kept HG2 LYS+ 117 - HN ALA 91 19.10 +/- 8.99 1.355% * 0.9698% (0.86 0.02 0.02) = 0.061% QD1 ILE 29 - HN ALA 91 15.30 +/- 3.54 0.742% * 0.7835% (0.70 0.02 0.02) = 0.027% QG2 ILE 100 - HN ALA 91 18.48 +/- 3.51 0.853% * 0.3164% (0.28 0.02 0.02) = 0.013% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 157 (8.24, 8.24, 124.61 ppm): 1 diagonal assignment: * HN ALA 11 - HN ALA 11 (0.06) kept Peak 158 (2.06, 8.24, 124.61 ppm): 14 chemical-shift based assignments, quality = 0.178, support = 0.02, residual support = 0.02: HG3 PRO 86 - HN ALA 11 19.46 +/- 6.97 11.685% * 10.1231% (0.20 0.02 0.02) = 18.067% kept HB2 GLU- 45 - HN ALA 11 21.06 +/- 5.88 5.500% * 14.0341% (0.28 0.02 0.02) = 11.788% kept HB3 GLU- 75 - HN ALA 11 19.76 +/- 4.82 6.130% * 12.4331% (0.24 0.02 0.02) = 11.641% kept HB3 LYS+ 120 - HN ALA 11 20.63 +/- 8.20 9.637% * 6.4333% (0.13 0.02 0.02) = 9.469% kept HG2 PRO 112 - HN ALA 11 22.55 +/- 7.02 5.468% * 11.0966% (0.22 0.02 0.02) = 9.267% kept HB VAL 62 - HN ALA 11 25.23 +/- 6.26 5.047% * 11.3632% (0.22 0.02 0.02) = 8.759% kept HB3 PRO 35 - HN ALA 11 12.86 +/- 4.98 20.144% * 2.7786% (0.05 0.02 0.02) = 8.549% kept HB3 LYS+ 110 - HN ALA 11 25.66 +/- 8.75 7.698% * 6.4333% (0.13 0.02 0.02) = 7.564% kept HB ILE 101 - HN ALA 11 25.36 +/- 4.45 2.802% * 9.4913% (0.19 0.02 0.02) = 4.062% kept HB3 GLU- 54 - HN ALA 11 26.29 +/- 7.11 7.361% * 2.4145% (0.05 0.02 0.02) = 2.714% kept HD3 LYS+ 110 - HN ALA 11 26.41 +/- 9.00 7.832% * 2.1178% (0.04 0.02 0.02) = 2.533% kept HG3 GLU- 64 - HN ALA 11 25.64 +/- 4.99 2.455% * 6.1420% (0.12 0.02 0.02) = 2.302% kept HB3 GLU- 45 - HN ALA 11 21.39 +/- 5.73 5.101% * 2.7405% (0.05 0.02 0.02) = 2.135% kept HA1 GLY 58 - HN ALA 11 24.30 +/- 4.48 3.141% * 2.3985% (0.05 0.02 0.02) = 1.151% kept Reference assignment not found: HB3 GLU- 10 - HN ALA 11 Distance limit 5.50 A violated in 16 structures by 3.93 A, eliminated. Peak unassigned. Peak 161 (4.79, 8.97, 124.78 ppm): 9 chemical-shift based assignments, quality = 0.325, support = 3.19, residual support = 2.47: HA ASN 15 - HN LEU 17 4.89 +/- 0.78 38.200% * 32.3306% (0.27 3.33 2.06) = 47.418% kept HB THR 39 - HN ILE 19 9.18 +/- 4.62 26.503% * 39.8423% (0.30 3.71 3.66) = 40.542% kept HA ASN 15 - HN ILE 19 8.05 +/- 1.82 12.055% * 21.1913% (0.71 0.84 0.10) = 9.808% kept HB THR 39 - HN LEU 17 12.19 +/- 4.41 10.387% * 5.3337% (0.12 1.29 0.02) = 2.127% kept HA ASN 15 - HN THR 96 11.67 +/- 2.31 4.252% * 0.2284% (0.32 0.02 0.02) = 0.037% HA LEU 23 - HN ILE 19 14.32 +/- 0.92 1.444% * 0.5320% (0.75 0.02 0.02) = 0.029% HB THR 39 - HN THR 96 13.87 +/- 4.31 4.753% * 0.0971% (0.14 0.02 0.02) = 0.018% HA LEU 23 - HN THR 96 14.15 +/- 1.71 1.521% * 0.2403% (0.34 0.02 0.02) = 0.014% HA LEU 23 - HN LEU 17 18.21 +/- 2.54 0.885% * 0.2043% (0.29 0.02 0.02) = 0.007% Distance limit 4.64 A violated in 0 structures by 0.03 A, kept. Peak 162 (1.57, 8.97, 124.78 ppm): 30 chemical-shift based assignments, quality = 0.943, support = 5.76, residual support = 106.1: O HB ILE 19 - HN ILE 19 2.82 +/- 0.50 32.861% * 77.1600% (0.97 10.0 5.86 108.96) = 93.372% kept HG LEU 17 - HN LEU 17 4.56 +/- 0.45 9.721% * 9.8267% (0.38 1.0 6.59 122.45) = 3.518% kept HG LEU 17 - HN ILE 19 6.27 +/- 1.30 6.327% * 7.8549% (0.98 1.0 2.02 1.94) = 1.830% kept HB3 LYS+ 32 - HN ILE 19 5.78 +/- 1.60 8.963% * 2.7598% (0.40 1.0 1.72 3.09) = 0.911% kept * HB ILE 19 - HN THR 96 6.99 +/- 2.27 7.112% * 0.8988% (0.44 1.0 0.52 0.51) = 0.235% kept HB ILE 19 - HN LEU 17 7.66 +/- 1.36 2.786% * 0.5450% (0.37 1.0 0.37 1.94) = 0.056% HB3 LYS+ 32 - HN LEU 17 7.80 +/- 2.82 9.321% * 0.1335% (0.15 1.0 0.22 0.11) = 0.046% QB ALA 42 - HN ILE 19 8.22 +/- 2.14 3.669% * 0.0623% (0.78 1.0 0.02 0.02) = 0.008% HG LEU 17 - HN THR 96 9.01 +/- 1.96 3.041% * 0.0351% (0.44 1.0 0.02 0.02) = 0.004% QB ALA 42 - HN LEU 17 10.37 +/- 3.30 3.533% * 0.0239% (0.30 1.0 0.02 0.02) = 0.003% HD3 LYS+ 81 - HN ILE 19 16.94 +/- 6.43 0.849% * 0.0763% (0.96 1.0 0.02 0.02) = 0.002% HB3 LEU 90 - HN ILE 19 11.41 +/- 3.25 0.873% * 0.0565% (0.71 1.0 0.02 0.63) = 0.002% HG12 ILE 29 - HN ILE 19 10.73 +/- 1.25 0.707% * 0.0623% (0.78 1.0 0.02 0.02) = 0.002% HB3 LEU 90 - HN LEU 17 11.59 +/- 3.89 1.677% * 0.0217% (0.27 1.0 0.02 1.06) = 0.001% HD3 LYS+ 81 - HN THR 96 18.03 +/- 6.79 1.015% * 0.0345% (0.43 1.0 0.02 0.02) = 0.001% HD3 LYS+ 60 - HN LEU 17 20.36 +/- 5.94 1.141% * 0.0298% (0.38 1.0 0.02 0.02) = 0.001% HG13 ILE 29 - HN ILE 19 11.04 +/- 1.31 0.702% * 0.0472% (0.59 1.0 0.02 0.02) = 0.001% QB ALA 42 - HN THR 96 12.51 +/- 2.10 0.673% * 0.0282% (0.35 1.0 0.02 0.02) = 0.001% HD3 LYS+ 60 - HN ILE 19 18.00 +/- 3.72 0.229% * 0.0777% (0.98 1.0 0.02 0.02) = 0.001% HB3 LYS+ 32 - HN THR 96 10.52 +/- 2.08 1.159% * 0.0145% (0.18 1.0 0.02 0.02) = 0.001% HB3 LEU 90 - HN THR 96 12.70 +/- 2.32 0.645% * 0.0255% (0.32 1.0 0.02 0.02) = 0.001% HD3 LYS+ 81 - HN LEU 17 17.32 +/- 7.05 0.503% * 0.0293% (0.37 1.0 0.02 0.02) = 0.001% HG12 ILE 29 - HN THR 96 13.00 +/- 1.40 0.411% * 0.0282% (0.35 1.0 0.02 0.02) = 0.000% HG12 ILE 29 - HN LEU 17 14.05 +/- 3.21 0.431% * 0.0239% (0.30 1.0 0.02 2.90) = 0.000% QG2 THR 24 - HN ILE 19 15.41 +/- 1.12 0.245% * 0.0379% (0.48 1.0 0.02 0.02) = 0.000% HG13 ILE 29 - HN THR 96 13.08 +/- 1.40 0.420% * 0.0213% (0.27 1.0 0.02 0.02) = 0.000% HG13 ILE 29 - HN LEU 17 14.40 +/- 3.37 0.367% * 0.0181% (0.23 1.0 0.02 2.90) = 0.000% HD3 LYS+ 60 - HN THR 96 20.40 +/- 4.27 0.184% * 0.0351% (0.44 1.0 0.02 0.02) = 0.000% QG2 THR 24 - HN THR 96 14.89 +/- 1.87 0.288% * 0.0171% (0.22 1.0 0.02 0.02) = 0.000% QG2 THR 24 - HN LEU 17 18.55 +/- 2.50 0.146% * 0.0146% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 163 (4.88, 8.97, 124.78 ppm): 9 chemical-shift based assignments, quality = 0.802, support = 5.57, residual support = 97.6: O HA ILE 19 - HN ILE 19 2.89 +/- 0.05 38.527% * 83.5600% (0.90 10.0 5.75 108.96) = 86.461% kept O HA THR 96 - HN THR 96 2.84 +/- 0.08 40.452% * 11.3697% (0.12 10.0 4.64 27.80) = 12.352% kept HA ILE 19 - HN THR 96 5.76 +/- 1.75 9.974% * 3.8747% (0.41 1.0 2.05 0.51) = 1.038% kept HA THR 96 - HN ILE 19 7.12 +/- 1.75 5.707% * 0.8129% (0.27 1.0 0.65 0.51) = 0.125% kept HA ILE 19 - HN LEU 17 7.46 +/- 0.99 2.982% * 0.2857% (0.35 1.0 0.18 1.94) = 0.023% HA ASP- 115 - HN ILE 19 18.17 +/- 4.04 0.301% * 0.0476% (0.52 1.0 0.02 0.02) = 0.000% HA THR 96 - HN LEU 17 10.19 +/- 1.63 1.261% * 0.0097% (0.10 1.0 0.02 0.02) = 0.000% HA ASP- 115 - HN THR 96 20.04 +/- 5.41 0.387% * 0.0215% (0.23 1.0 0.02 0.02) = 0.000% HA ASP- 115 - HN LEU 17 17.73 +/- 6.74 0.410% * 0.0183% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 164 (8.97, 8.97, 124.78 ppm): 3 diagonal assignments: * HN ILE 19 - HN ILE 19 (0.98) kept HN LEU 17 - HN LEU 17 (0.23) kept HN THR 96 - HN THR 96 (0.08) kept Peak 165 (0.89, 8.97, 124.78 ppm): 27 chemical-shift based assignments, quality = 0.717, support = 0.646, residual support = 0.163: QG2 VAL 40 - HN ILE 19 8.80 +/- 2.63 7.426% * 53.9569% (0.85 0.79 0.18) = 70.124% kept QD1 LEU 67 - HN LEU 17 13.23 +/- 4.33 3.342% * 14.8907% (0.27 0.68 0.22) = 8.709% kept QG2 VAL 87 - HN LEU 17 12.35 +/- 4.17 5.027% * 8.8085% (0.33 0.34 0.02) = 7.750% kept QD1 LEU 67 - HN ILE 19 12.55 +/- 3.02 2.521% * 5.5780% (0.71 0.10 0.02) = 2.461% kept QG1 VAL 47 - HN ILE 19 9.09 +/- 2.24 7.448% * 1.2614% (0.78 0.02 0.02) = 1.644% kept QG2 VAL 40 - HN LEU 17 11.85 +/- 2.33 2.995% * 2.2934% (0.33 0.09 0.02) = 1.202% kept QD1 LEU 90 - HN LEU 17 10.11 +/- 3.34 7.876% * 0.8703% (0.07 0.15 1.06) = 1.199% kept QG1 VAL 80 - HN ILE 19 11.89 +/- 3.59 4.316% * 1.5718% (0.98 0.02 0.02) = 1.187% kept QG2 VAL 87 - HN ILE 19 11.97 +/- 3.54 4.174% * 1.3665% (0.85 0.02 0.02) = 0.998% kept QG2 VAL 87 - HN THR 96 13.72 +/- 3.50 5.858% * 0.6173% (0.38 0.02 0.02) = 0.633% kept QG2 VAL 40 - HN THR 96 11.75 +/- 3.66 4.926% * 0.6173% (0.38 0.02 0.02) = 0.532% kept QG1 VAL 80 - HN THR 96 13.43 +/- 4.06 3.472% * 0.7101% (0.44 0.02 0.02) = 0.431% kept HG3 LYS+ 117 - HN THR 96 20.10 +/- 8.79 5.209% * 0.4604% (0.29 0.02 0.02) = 0.420% kept QD1 LEU 90 - HN ILE 19 9.86 +/- 3.07 7.549% * 0.3117% (0.19 0.02 0.63) = 0.412% kept HG3 LYS+ 117 - HN ILE 19 17.74 +/- 7.09 2.097% * 1.0191% (0.63 0.02 0.02) = 0.374% kept QG1 VAL 47 - HN THR 96 11.85 +/- 3.34 3.673% * 0.5698% (0.35 0.02 0.02) = 0.366% kept QG1 VAL 80 - HN LEU 17 12.89 +/- 4.23 3.451% * 0.6037% (0.38 0.02 0.02) = 0.365% kept QG1 VAL 47 - HN LEU 17 12.35 +/- 2.84 3.350% * 0.4845% (0.30 0.02 0.02) = 0.284% kept QD1 LEU 67 - HN THR 96 14.00 +/- 3.98 2.582% * 0.5168% (0.32 0.02 0.02) = 0.233% kept HG3 LYS+ 117 - HN LEU 17 17.05 +/- 9.06 2.234% * 0.3914% (0.24 0.02 0.02) = 0.153% kept QG2 VAL 125 - HN ILE 19 20.08 +/- 3.68 0.541% * 1.2614% (0.78 0.02 0.02) = 0.119% kept QG2 ILE 100 - HN ILE 19 14.36 +/- 1.59 1.800% * 0.3507% (0.22 0.02 0.02) = 0.110% kept QD1 LEU 90 - HN THR 96 10.97 +/- 2.66 3.877% * 0.1408% (0.09 0.02 0.02) = 0.096% QG2 VAL 125 - HN LEU 17 19.71 +/- 5.81 0.757% * 0.4845% (0.30 0.02 0.02) = 0.064% QG2 VAL 125 - HN THR 96 21.00 +/- 3.80 0.557% * 0.5698% (0.35 0.02 0.02) = 0.056% QG2 ILE 100 - HN THR 96 14.09 +/- 0.79 1.501% * 0.1584% (0.10 0.02 0.02) = 0.042% QG2 ILE 100 - HN LEU 17 17.08 +/- 2.74 1.440% * 0.1347% (0.08 0.02 0.02) = 0.034% Distance limit 5.50 A violated in 1 structures by 0.33 A, kept. Too many assignments. Peak unassigned. Peak 166 (1.12, 8.97, 124.78 ppm): 15 chemical-shift based assignments, quality = 0.384, support = 2.25, residual support = 2.31: HG3 LYS+ 32 - HN ILE 19 6.44 +/- 1.62 11.643% * 48.2133% (0.67 1.85 3.09) = 42.567% kept QB ALA 33 - HN ILE 19 5.00 +/- 1.60 17.855% * 20.8188% (0.19 2.78 1.64) = 28.189% kept QB ALA 33 - HN LEU 17 4.38 +/- 2.84 28.581% * 9.0943% (0.07 3.16 2.65) = 19.711% kept HG3 LYS+ 32 - HN LEU 17 8.94 +/- 2.58 6.941% * 9.1234% (0.26 0.91 0.11) = 4.803% kept QG2 THR 61 - HN LEU 17 16.42 +/- 4.33 5.986% * 6.4401% (0.38 0.44 0.02) = 2.924% kept QB ALA 33 - HN THR 96 7.91 +/- 2.53 13.626% * 0.8348% (0.09 0.25 0.02) = 0.863% kept QG2 THR 79 - HN ILE 19 12.47 +/- 4.27 3.177% * 2.7218% (0.48 0.15 0.02) = 0.656% kept QG2 THR 61 - HN ILE 19 14.13 +/- 2.77 2.129% * 0.7557% (0.98 0.02 0.02) = 0.122% kept HG3 LYS+ 32 - HN THR 96 10.80 +/- 2.00 2.216% * 0.2350% (0.30 0.02 0.02) = 0.040% QG2 THR 79 - HN THR 96 13.95 +/- 3.90 3.098% * 0.1665% (0.22 0.02 0.02) = 0.039% QG2 THR 79 - HN LEU 17 12.94 +/- 4.61 2.433% * 0.1416% (0.18 0.02 0.02) = 0.026% QG2 THR 61 - HN THR 96 16.39 +/- 3.04 0.810% * 0.3414% (0.44 0.02 0.02) = 0.021% HD3 LYS+ 111 - HN ILE 19 19.10 +/- 3.45 0.442% * 0.6064% (0.78 0.02 0.02) = 0.020% HD3 LYS+ 111 - HN LEU 17 20.42 +/- 5.60 0.657% * 0.2329% (0.30 0.02 0.02) = 0.012% HD3 LYS+ 111 - HN THR 96 19.62 +/- 3.81 0.404% * 0.2740% (0.35 0.02 0.02) = 0.008% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 167 (0.67, 8.97, 124.78 ppm): 21 chemical-shift based assignments, quality = 0.401, support = 5.62, residual support = 86.6: HG12 ILE 19 - HN ILE 19 3.90 +/- 0.90 16.515% * 36.0688% (0.48 6.40 108.96) = 39.525% kept QD1 ILE 19 - HN ILE 19 3.44 +/- 0.84 20.562% * 28.7866% (0.37 6.63 108.96) = 39.276% kept QG2 VAL 94 - HN ILE 19 5.35 +/- 1.86 11.271% * 14.6690% (0.44 2.83 0.64) = 10.970% kept QG2 VAL 94 - HN LEU 17 6.02 +/- 2.28 11.528% * 4.6187% (0.17 2.32 18.67) = 3.533% kept QG2 VAL 94 - HN THR 96 5.79 +/- 1.22 8.864% * 4.2639% (0.20 1.82 0.31) = 2.508% kept HG12 ILE 19 - HN THR 96 6.87 +/- 2.80 9.180% * 3.4188% (0.22 1.34 0.51) = 2.083% kept QD1 ILE 19 - HN THR 96 6.50 +/- 1.84 6.462% * 3.2004% (0.17 1.63 0.51) = 1.372% kept QD1 ILE 19 - HN LEU 17 7.31 +/- 1.62 3.963% * 1.0985% (0.14 0.66 1.94) = 0.289% kept HG12 ILE 19 - HN LEU 17 8.31 +/- 1.69 2.510% * 1.1586% (0.18 0.54 1.94) = 0.193% kept QG2 ILE 48 - HN ILE 19 11.63 +/- 2.76 1.784% * 1.4047% (0.93 0.13 0.02) = 0.166% kept QG2 ILE 48 - HN LEU 17 14.51 +/- 3.71 1.880% * 0.4449% (0.36 0.10 0.02) = 0.056% QG1 VAL 62 - HN ILE 19 13.66 +/- 2.45 0.485% * 0.2190% (0.93 0.02 0.02) = 0.007% QG2 ILE 101 - HN ILE 19 12.98 +/- 2.10 0.697% * 0.0952% (0.40 0.02 0.02) = 0.004% QG2 ILE 48 - HN THR 96 14.17 +/- 2.87 0.482% * 0.0997% (0.42 0.02 0.02) = 0.003% QG2 ILE 68 - HN ILE 19 15.45 +/- 4.15 0.448% * 0.1038% (0.44 0.02 0.02) = 0.003% QG1 VAL 62 - HN THR 96 16.25 +/- 3.43 0.415% * 0.0989% (0.42 0.02 0.02) = 0.003% QG1 VAL 62 - HN LEU 17 15.88 +/- 3.66 0.437% * 0.0841% (0.36 0.02 0.02) = 0.002% QG2 ILE 68 - HN THR 96 16.83 +/- 5.49 0.624% * 0.0469% (0.20 0.02 0.02) = 0.002% QG2 ILE 101 - HN LEU 17 15.64 +/- 3.22 0.735% * 0.0366% (0.15 0.02 0.02) = 0.002% QG2 ILE 101 - HN THR 96 12.57 +/- 1.47 0.604% * 0.0430% (0.18 0.02 0.02) = 0.002% QG2 ILE 68 - HN LEU 17 16.17 +/- 5.25 0.554% * 0.0399% (0.17 0.02 0.02) = 0.001% Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 168 (2.02, 8.97, 124.78 ppm): 48 chemical-shift based assignments, quality = 0.858, support = 3.79, residual support = 13.6: HB2 GLU- 18 - HN ILE 19 3.44 +/- 0.82 25.479% * 44.5062% (0.90 4.05 13.28) = 83.078% kept HB3 PRO 31 - HN ILE 19 8.04 +/- 1.88 3.604% * 32.2931% (0.90 2.94 0.55) = 8.528% kept HB2 GLU- 18 - HN LEU 17 6.19 +/- 0.48 5.789% * 12.2378% (0.35 2.90 48.32) = 5.190% kept HB2 GLU- 18 - HN THR 96 7.76 +/- 2.22 7.395% * 4.1790% (0.41 0.84 0.02) = 2.264% kept HB3 GLU- 10 - HN LEU 17 9.46 +/- 2.71 3.879% * 0.9538% (0.33 0.24 0.38) = 0.271% kept HB2 HIS+ 14 - HN LEU 17 7.20 +/- 1.41 4.340% * 0.6266% (0.31 0.16 0.02) = 0.199% kept HB2 HIS+ 14 - HN ILE 19 11.46 +/- 2.08 1.638% * 0.8227% (0.82 0.08 0.02) = 0.099% HB3 GLU- 45 - HN ILE 19 12.81 +/- 2.91 4.676% * 0.1729% (0.71 0.02 0.02) = 0.059% HB3 PRO 31 - HN LEU 17 10.86 +/- 2.04 1.180% * 0.5079% (0.35 0.12 0.02) = 0.044% HB3 PRO 31 - HN THR 96 8.90 +/- 2.65 4.116% * 0.0993% (0.41 0.02 0.02) = 0.030% HG3 PRO 112 - HN LEU 17 16.92 +/- 6.73 4.881% * 0.0820% (0.34 0.02 0.02) = 0.029% HB3 GLU- 10 - HN THR 96 15.42 +/- 5.26 2.926% * 0.0933% (0.38 0.02 0.02) = 0.020% HB3 GLU- 10 - HN ILE 19 12.60 +/- 4.09 1.241% * 0.2065% (0.85 0.02 0.02) = 0.019% HG2 PRO 116 - HN LEU 17 17.34 +/- 8.30 2.437% * 0.0914% (0.38 0.02 0.02) = 0.016% HG2 PRO 112 - HN LEU 17 16.86 +/- 6.60 3.779% * 0.0538% (0.22 0.02 0.02) = 0.015% HG2 PRO 86 - HN ILE 19 14.65 +/- 4.69 1.077% * 0.1819% (0.75 0.02 0.02) = 0.014% HB3 MET 118 - HN THR 96 20.09 +/- 7.41 2.031% * 0.0898% (0.37 0.02 0.02) = 0.013% HB3 GLU- 75 - HN LEU 17 13.46 +/- 5.74 3.923% * 0.0356% (0.15 0.02 0.02) = 0.010% HG2 PRO 116 - HN THR 96 19.67 +/- 7.20 1.146% * 0.1075% (0.44 0.02 0.02) = 0.009% HB3 GLU- 54 - HN ILE 19 19.18 +/- 3.94 0.675% * 0.1819% (0.75 0.02 0.02) = 0.009% HG3 PRO 112 - HN ILE 19 16.30 +/- 3.94 0.537% * 0.2135% (0.88 0.02 0.02) = 0.008% HG2 PRO 116 - HN ILE 19 17.68 +/- 5.73 0.419% * 0.2380% (0.98 0.02 0.02) = 0.007% HB3 GLU- 45 - HN LEU 17 16.04 +/- 3.99 1.405% * 0.0664% (0.27 0.02 0.02) = 0.007% HB3 MET 118 - HN ILE 19 17.86 +/- 6.04 0.436% * 0.1988% (0.82 0.02 0.02) = 0.006% HB3 GLU- 75 - HN ILE 19 13.33 +/- 3.32 0.810% * 0.0926% (0.38 0.02 0.02) = 0.006% HG2 PRO 112 - HN ILE 19 16.15 +/- 3.78 0.473% * 0.1400% (0.58 0.02 0.02) = 0.005% HB3 MET 118 - HN LEU 17 16.66 +/- 8.40 0.815% * 0.0764% (0.31 0.02 0.02) = 0.005% HG2 PRO 86 - HN LEU 17 15.10 +/- 5.66 0.889% * 0.0699% (0.29 0.02 0.02) = 0.005% HG3 PRO 86 - HN ILE 19 14.83 +/- 4.67 0.881% * 0.0530% (0.22 0.02 0.02) = 0.003% HG3 PRO 112 - HN THR 96 17.58 +/- 4.91 0.439% * 0.0964% (0.40 0.02 0.02) = 0.003% HB2 HIS+ 14 - HN THR 96 14.54 +/- 2.36 0.471% * 0.0898% (0.37 0.02 0.02) = 0.003% HB3 GLU- 75 - HN THR 96 14.46 +/- 4.59 0.929% * 0.0418% (0.17 0.02 0.02) = 0.003% HB3 GLU- 54 - HN LEU 17 21.96 +/- 5.62 0.520% * 0.0699% (0.29 0.02 0.02) = 0.003% HB3 GLU- 45 - HN THR 96 17.17 +/- 2.89 0.446% * 0.0781% (0.32 0.02 0.02) = 0.003% HG2 PRO 86 - HN THR 96 16.46 +/- 4.02 0.400% * 0.0822% (0.34 0.02 0.02) = 0.002% HB3 GLU- 107 - HN ILE 19 22.84 +/- 5.27 0.138% * 0.2375% (0.98 0.02 0.02) = 0.002% HG2 PRO 112 - HN THR 96 17.61 +/- 4.73 0.422% * 0.0633% (0.26 0.02 0.02) = 0.002% HB3 GLU- 54 - HN THR 96 21.54 +/- 3.50 0.269% * 0.0822% (0.34 0.02 0.02) = 0.002% HB3 GLU- 107 - HN THR 96 22.57 +/- 6.41 0.179% * 0.1073% (0.44 0.02 0.02) = 0.001% HG3 PRO 86 - HN LEU 17 15.33 +/- 5.57 0.761% * 0.0204% (0.08 0.02 0.02) = 0.001% HB3 LYS+ 110 - HN ILE 19 20.18 +/- 4.10 0.157% * 0.0979% (0.40 0.02 0.02) = 0.001% HB3 LYS+ 110 - HN THR 96 20.68 +/- 5.67 0.298% * 0.0442% (0.18 0.02 0.02) = 0.001% HB3 GLU- 107 - HN LEU 17 24.77 +/- 5.75 0.122% * 0.0912% (0.38 0.02 0.02) = 0.001% HG3 GLU- 64 - HN ILE 19 17.18 +/- 2.88 0.305% * 0.0352% (0.14 0.02 0.02) = 0.001% HG3 PRO 86 - HN THR 96 16.52 +/- 4.05 0.382% * 0.0239% (0.10 0.02 0.02) = 0.001% HB3 LYS+ 110 - HN LEU 17 21.22 +/- 6.45 0.236% * 0.0376% (0.15 0.02 0.02) = 0.001% HG3 GLU- 64 - HN THR 96 19.69 +/- 4.96 0.468% * 0.0159% (0.07 0.02 0.02) = 0.001% HG3 GLU- 64 - HN LEU 17 19.69 +/- 3.95 0.181% * 0.0135% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 169 (7.20, 7.21, 124.79 ppm): 1 diagonal assignment: * HN TRP 51 - HN TRP 51 (0.92) kept Peak 170 (3.69, 7.21, 124.79 ppm): 4 chemical-shift based assignments, quality = 0.699, support = 3.93, residual support = 83.9: O HB2 TRP 51 - HN TRP 51 3.02 +/- 0.48 72.449% * 86.9357% (0.68 10.0 4.03 88.34) = 94.906% kept * HD2 PRO 52 - HN TRP 51 4.56 +/- 0.35 26.110% * 12.9444% (1.00 1.0 2.05 0.86) = 5.093% kept HA LYS+ 81 - HN TRP 51 18.83 +/- 5.46 0.751% * 0.0768% (0.60 1.0 0.02 0.02) = 0.001% HB3 SER 69 - HN TRP 51 18.43 +/- 4.57 0.690% * 0.0432% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 171 (3.02, 7.21, 124.79 ppm): 2 chemical-shift based assignments, quality = 0.437, support = 1.1, residual support = 6.99: HA1 GLY 58 - HN TRP 51 5.31 +/- 2.19 96.650% * 96.0434% (0.44 1.10 7.00) = 99.857% kept HB3 HIS+ 14 - HN TRP 51 23.34 +/- 4.83 3.350% * 3.9566% (0.99 0.02 0.02) = 0.143% kept Reference assignment not found: HB2 TRP 51 - HN TRP 51 Distance limit 4.16 A violated in 8 structures by 1.53 A, kept. Peak 172 (8.33, 7.21, 124.79 ppm): 7 chemical-shift based assignments, quality = 0.96, support = 4.14, residual support = 11.2: * T HN GLU- 50 - HN TRP 51 3.44 +/- 0.67 82.524% * 99.6758% (0.96 10.00 4.14 11.22) = 99.990% kept HN VAL 99 - HN TRP 51 11.30 +/- 2.45 7.121% * 0.0425% (0.41 1.00 0.02 0.02) = 0.004% HN ASN 76 - HN TRP 51 16.32 +/- 4.83 2.310% * 0.0789% (0.76 1.00 0.02 0.02) = 0.002% HN ALA 103 - HN TRP 51 13.51 +/- 3.54 3.287% * 0.0425% (0.41 1.00 0.02 0.02) = 0.002% HN GLY 114 - HN TRP 51 18.26 +/- 6.01 1.345% * 0.0896% (0.86 1.00 0.02 0.02) = 0.001% HN GLU- 109 - HN TRP 51 17.78 +/- 5.02 1.222% * 0.0503% (0.48 1.00 0.02 0.02) = 0.001% HN LYS+ 108 - HN TRP 51 17.94 +/- 5.32 2.191% * 0.0204% (0.20 1.00 0.02 0.02) = 0.001% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 173 (4.38, 7.21, 124.79 ppm): 14 chemical-shift based assignments, quality = 0.76, support = 4.34, residual support = 88.1: * O HA TRP 51 - HN TRP 51 2.88 +/- 0.06 61.349% * 97.8915% (0.76 10.0 4.35 88.34) = 99.766% kept HA ASN 57 - HN TRP 51 7.80 +/- 2.76 10.600% * 1.1410% (0.68 1.0 0.26 0.02) = 0.201% kept HB THR 61 - HN TRP 51 8.41 +/- 3.07 14.854% * 0.0674% (0.52 1.0 0.02 0.02) = 0.017% HA PRO 104 - HN TRP 51 15.17 +/- 4.90 3.712% * 0.0674% (0.52 1.0 0.02 0.02) = 0.004% HA LYS+ 60 - HN TRP 51 9.59 +/- 1.58 2.251% * 0.1026% (0.80 1.0 0.02 0.02) = 0.004% HA SER 27 - HN TRP 51 12.15 +/- 2.32 1.360% * 0.1182% (0.92 1.0 0.02 0.02) = 0.003% HA2 GLY 26 - HN TRP 51 10.23 +/- 2.59 2.817% * 0.0527% (0.41 1.0 0.02 0.02) = 0.002% HA PRO 112 - HN TRP 51 16.51 +/- 5.58 1.182% * 0.0437% (0.34 1.0 0.02 0.02) = 0.001% HA PRO 116 - HN TRP 51 19.40 +/- 6.62 0.788% * 0.0356% (0.28 1.0 0.02 0.02) = 0.000% HA ALA 37 - HN TRP 51 19.42 +/- 2.00 0.228% * 0.1149% (0.89 1.0 0.02 0.02) = 0.000% HA SER 88 - HN TRP 51 22.66 +/- 4.09 0.177% * 0.1256% (0.98 1.0 0.02 0.02) = 0.000% HA ALA 91 - HN TRP 51 22.90 +/- 4.10 0.167% * 0.1281% (1.00 1.0 0.02 0.02) = 0.000% HA THR 95 - HN TRP 51 18.50 +/- 1.59 0.249% * 0.0829% (0.64 1.0 0.02 0.02) = 0.000% HA PRO 86 - HN TRP 51 21.21 +/- 4.43 0.266% * 0.0285% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 174 (2.34, 7.21, 124.79 ppm): 6 chemical-shift based assignments, quality = 0.448, support = 2.72, residual support = 9.78: * HG3 GLU- 50 - HN TRP 51 3.88 +/- 1.02 51.615% * 54.7881% (0.37 3.44 11.22) = 70.360% kept HA1 GLY 58 - HN TRP 51 5.31 +/- 2.19 38.186% * 28.4414% (0.61 1.10 7.00) = 27.022% kept HG2 PRO 112 - HN TRP 51 14.50 +/- 5.45 6.859% * 15.0517% (0.83 0.42 0.02) = 2.569% kept HB2 TYR 83 - HN TRP 51 16.99 +/- 4.07 2.201% * 0.6805% (0.80 0.02 0.02) = 0.037% HB3 PRO 35 - HN TRP 51 20.21 +/- 3.13 0.446% * 0.8263% (0.97 0.02 0.02) = 0.009% HB3 PRO 86 - HN TRP 51 21.77 +/- 5.13 0.693% * 0.2119% (0.25 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 175 (7.47, 7.21, 124.79 ppm): 1 chemical-shift based assignment, quality = 0.373, support = 4.32, residual support = 88.3: * HE3 TRP 51 - HN TRP 51 4.06 +/- 1.07 100.000% *100.0000% (0.37 4.32 88.34) = 100.000% kept Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 176 (3.40, 7.21, 124.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HB3 TRP 51 - HN TRP 51 Peak unassigned. Peak 178 (4.94, 9.47, 124.72 ppm): 4 chemical-shift based assignments, quality = 0.674, support = 2.85, residual support = 20.4: * O HA HIS+ 98 - HN HIS+ 98 2.86 +/- 0.07 34.120% * 80.0006% (0.89 10.0 3.15 27.38) = 68.056% kept O HA MET 97 - HN HIS+ 98 2.30 +/- 0.14 64.506% * 19.8599% (0.22 10.0 2.20 5.65) = 31.941% kept HA ILE 101 - HN HIS+ 98 10.32 +/- 0.55 0.751% * 0.0890% (0.99 1.0 0.02 1.17) = 0.002% HA ALA 33 - HN HIS+ 98 11.78 +/- 2.31 0.623% * 0.0505% (0.56 1.0 0.02 0.02) = 0.001% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 179 (2.91, 9.47, 124.72 ppm): 6 chemical-shift based assignments, quality = 0.918, support = 2.98, residual support = 27.4: * O HB2 HIS+ 98 - HN HIS+ 98 3.44 +/- 0.24 86.338% * 99.5947% (0.92 10.0 2.98 27.38) = 99.988% kept HE3 LYS+ 81 - HN HIS+ 98 20.00 +/- 5.86 2.647% * 0.1079% (1.00 1.0 0.02 0.02) = 0.003% HE3 LYS+ 60 - HN HIS+ 98 17.21 +/- 4.70 5.299% * 0.0525% (0.48 1.0 0.02 0.02) = 0.003% HB3 ASN 57 - HN HIS+ 98 17.08 +/- 3.69 1.916% * 0.1069% (0.99 1.0 0.02 0.02) = 0.002% HA1 GLY 58 - HN HIS+ 98 14.46 +/- 2.96 2.266% * 0.0725% (0.67 1.0 0.02 0.02) = 0.002% HB2 CYS 121 - HN HIS+ 98 17.63 +/- 4.05 1.533% * 0.0654% (0.60 1.0 0.02 0.02) = 0.001% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 180 (1.64, 9.47, 124.72 ppm): 13 chemical-shift based assignments, quality = 0.677, support = 2.36, residual support = 8.37: HB3 ARG+ 22 - HN HIS+ 98 6.15 +/- 3.99 29.081% * 45.1480% (0.96 1.81 11.06) = 53.505% kept * HB3 MET 97 - HN HIS+ 98 4.40 +/- 0.27 35.129% * 28.9973% (0.34 3.28 5.65) = 41.512% kept HG LEU 23 - HN HIS+ 98 10.32 +/- 2.94 5.050% * 10.0081% (0.52 0.73 3.56) = 2.060% kept HB ILE 68 - HN HIS+ 98 17.16 +/- 6.81 6.973% * 4.0976% (0.41 0.38 1.30) = 1.164% kept HB ILE 100 - HN HIS+ 98 9.76 +/- 0.63 3.405% * 6.3924% (0.45 0.55 0.47) = 0.887% kept HG12 ILE 101 - HN HIS+ 98 9.80 +/- 1.74 4.302% * 4.2392% (0.45 0.37 1.17) = 0.743% kept HB3 LYS+ 66 - HN HIS+ 98 14.55 +/- 5.18 7.043% * 0.2521% (0.48 0.02 0.02) = 0.072% HG LEU 43 - HN HIS+ 98 11.42 +/- 2.44 3.243% * 0.2129% (0.41 0.02 0.02) = 0.028% HG3 ARG+ 84 - HN HIS+ 98 15.84 +/- 4.68 2.667% * 0.1025% (0.20 0.02 0.02) = 0.011% HB VAL 122 - HN HIS+ 98 17.80 +/- 3.47 0.897% * 0.2129% (0.41 0.02 0.02) = 0.008% HB3 LYS+ 81 - HN HIS+ 98 18.20 +/- 5.02 1.310% * 0.0907% (0.17 0.02 0.02) = 0.005% HG3 LYS+ 78 - HN HIS+ 98 18.02 +/- 3.58 0.657% * 0.1025% (0.20 0.02 0.02) = 0.003% HB3 MET 126 - HN HIS+ 98 27.07 +/- 5.55 0.243% * 0.1440% (0.28 0.02 0.02) = 0.001% Distance limit 5.34 A violated in 0 structures by 0.00 A, kept. Peak 181 (8.87, 9.47, 124.72 ppm): 2 chemical-shift based assignments, quality = 0.925, support = 0.02, residual support = 1.21: T HN ILE 68 - HN HIS+ 98 16.06 +/- 5.69 49.134% * 92.8709% (0.94 10.00 0.02 1.30) = 92.638% kept HN ASP- 36 - HN HIS+ 98 15.58 +/- 3.10 50.866% * 7.1291% (0.72 1.00 0.02 0.02) = 7.362% kept Distance limit 5.50 A violated in 17 structures by 7.40 A, eliminated. Peak unassigned. Peak 182 (3.13, 9.47, 124.72 ppm): 7 chemical-shift based assignments, quality = 0.644, support = 2.98, residual support = 27.4: * O HB3 HIS+ 98 - HN HIS+ 98 2.87 +/- 0.47 92.693% * 99.3792% (0.64 10.0 2.98 27.38) = 99.992% kept HE3 LYS+ 117 - HN HIS+ 98 21.75 +/- 6.57 1.694% * 0.1533% (0.99 1.0 0.02 0.02) = 0.003% HE3 LYS+ 108 - HN HIS+ 98 19.80 +/- 6.16 1.044% * 0.1533% (0.99 1.0 0.02 0.02) = 0.002% HB3 ASP- 25 - HN HIS+ 98 14.26 +/- 3.54 2.216% * 0.0474% (0.31 1.0 0.02 0.02) = 0.001% HE3 LYS+ 72 - HN HIS+ 98 21.69 +/- 5.50 0.448% * 0.1523% (0.99 1.0 0.02 0.02) = 0.001% HD2 ARG+ 53 - HN HIS+ 98 17.39 +/- 3.87 0.839% * 0.0748% (0.48 1.0 0.02 0.02) = 0.001% HA1 GLY 58 - HN HIS+ 98 14.46 +/- 2.96 1.065% * 0.0398% (0.26 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 183 (4.80, 9.47, 124.72 ppm): 3 chemical-shift based assignments, quality = 0.891, support = 0.02, residual support = 2.47: HA LEU 23 - HN HIS+ 98 9.77 +/- 3.28 55.905% * 48.9097% (0.99 0.02 3.56) = 69.144% kept HB THR 39 - HN HIS+ 98 14.63 +/- 3.43 25.982% * 37.4613% (0.76 0.02 0.02) = 24.613% kept HA ASN 15 - HN HIS+ 98 15.53 +/- 2.82 18.113% * 13.6290% (0.28 0.02 0.02) = 6.243% kept Reference assignment not found: HA MET 97 - HN HIS+ 98 Distance limit 5.50 A violated in 16 structures by 3.24 A, eliminated. Peak unassigned. Peak 184 (0.70, 9.47, 124.72 ppm): 9 chemical-shift based assignments, quality = 0.887, support = 0.873, residual support = 0.575: QG2 THR 96 - HN HIS+ 98 5.08 +/- 0.87 32.896% * 25.4293% (0.83 0.80 0.36) = 52.672% kept QG2 ILE 101 - HN HIS+ 98 8.44 +/- 1.33 10.785% * 46.9117% (0.98 1.26 1.17) = 31.857% kept QG2 ILE 48 - HN HIS+ 98 11.14 +/- 2.94 7.791% * 18.0171% (0.96 0.49 0.02) = 8.839% kept QD1 ILE 19 - HN HIS+ 98 7.81 +/- 1.63 12.612% * 4.2633% (0.86 0.13 0.02) = 3.386% kept * HG12 ILE 19 - HN HIS+ 98 9.05 +/- 2.02 10.493% * 3.6897% (0.76 0.13 0.02) = 2.438% kept QG2 ILE 68 - HN HIS+ 98 15.20 +/- 5.68 12.169% * 0.6090% (0.80 0.02 1.30) = 0.467% kept QG2 VAL 94 - HN HIS+ 98 9.70 +/- 1.69 6.311% * 0.6090% (0.80 0.02 0.02) = 0.242% kept QG1 VAL 62 - HN HIS+ 98 13.48 +/- 3.57 4.642% * 0.2115% (0.28 0.02 0.02) = 0.062% HG LEU 74 - HN HIS+ 98 15.30 +/- 4.63 2.301% * 0.2594% (0.34 0.02 0.02) = 0.038% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 186 (3.91, 8.93, 124.84 ppm): 8 chemical-shift based assignments, quality = 0.519, support = 3.27, residual support = 27.8: * O HB THR 96 - HN THR 96 2.67 +/- 0.45 81.659% * 99.7457% (0.52 10.0 3.27 27.80) = 99.982% kept HB2 SER 77 - HN THR 96 18.37 +/- 4.40 8.390% * 0.1528% (0.79 1.0 0.02 0.02) = 0.016% HD2 PRO 86 - HN THR 96 15.45 +/- 3.89 2.844% * 0.0305% (0.16 1.0 0.02 0.02) = 0.001% HB2 SER 77 - HN LEU 17 16.40 +/- 5.31 1.138% * 0.0235% (0.12 1.0 0.02 0.02) = 0.000% HB THR 96 - HN LEU 17 11.42 +/- 1.90 1.631% * 0.0153% (0.08 1.0 0.02 0.02) = 0.000% HD2 PRO 116 - HN THR 96 19.87 +/- 5.92 0.793% * 0.0238% (0.12 1.0 0.02 0.02) = 0.000% HD2 PRO 86 - HN LEU 17 14.03 +/- 5.27 2.001% * 0.0047% (0.02 1.0 0.02 0.02) = 0.000% HD2 PRO 116 - HN LEU 17 17.86 +/- 7.23 1.543% * 0.0037% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 187 (8.93, 8.93, 124.84 ppm): 2 diagonal assignments: * HN THR 96 - HN THR 96 (0.64) kept HN LEU 17 - HN LEU 17 (0.04) kept Peak 188 (1.08, 8.93, 124.84 ppm): 4 chemical-shift based assignments, quality = 0.793, support = 5.18, residual support = 21.6: * QG2 THR 95 - HN THR 96 2.72 +/- 0.56 83.355% * 98.4932% (0.79 5.19 21.67) = 99.794% kept QG2 THR 95 - HN LEU 17 8.00 +/- 2.66 12.116% * 1.3703% (0.12 0.47 1.51) = 0.202% kept QG2 THR 79 - HN THR 96 13.95 +/- 3.90 2.356% * 0.1183% (0.25 0.02 0.02) = 0.003% QG2 THR 79 - HN LEU 17 12.94 +/- 4.61 2.173% * 0.0182% (0.04 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 189 (4.87, 8.93, 124.84 ppm): 6 chemical-shift based assignments, quality = 0.517, support = 4.59, residual support = 27.2: * O HA THR 96 - HN THR 96 2.84 +/- 0.08 73.336% * 91.5095% (0.52 10.0 4.64 27.80) = 97.929% kept HA ILE 19 - HN THR 96 5.76 +/- 1.75 17.168% * 8.2204% (0.45 1.0 2.05 0.51) = 2.059% kept HA ILE 19 - HN LEU 17 7.46 +/- 0.99 5.636% * 0.1096% (0.07 1.0 0.18 1.94) = 0.009% HA ASP- 115 - HN THR 96 20.04 +/- 5.41 0.746% * 0.1269% (0.72 1.0 0.02 0.02) = 0.001% HA THR 96 - HN LEU 17 10.19 +/- 1.63 2.367% * 0.0141% (0.08 1.0 0.02 0.02) = 0.000% HA ASP- 115 - HN LEU 17 17.73 +/- 6.74 0.747% * 0.0195% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 190 (0.71, 8.93, 124.84 ppm): 20 chemical-shift based assignments, quality = 0.715, support = 3.21, residual support = 23.0: QG2 THR 96 - HN THR 96 3.31 +/- 0.47 30.328% * 58.1712% (0.80 3.57 27.80) = 81.322% kept * QG2 VAL 94 - HN THR 96 5.79 +/- 1.22 11.413% * 13.2729% (0.36 1.82 0.31) = 6.983% kept QD1 ILE 19 - HN THR 96 6.50 +/- 1.84 7.605% * 13.9655% (0.42 1.63 0.51) = 4.896% kept HG12 ILE 19 - HN THR 96 6.87 +/- 2.80 11.747% * 8.9884% (0.33 1.34 0.51) = 4.867% kept QG2 VAL 94 - HN LEU 17 6.02 +/- 2.28 12.506% * 2.6006% (0.06 2.32 18.67) = 1.499% kept QD1 ILE 19 - HN LEU 17 7.31 +/- 1.62 6.238% * 0.8670% (0.06 0.66 1.94) = 0.249% kept HG12 ILE 19 - HN LEU 17 8.31 +/- 1.69 3.739% * 0.5510% (0.05 0.54 1.94) = 0.095% QG2 ILE 48 - HN LEU 17 14.51 +/- 3.71 2.337% * 0.2402% (0.11 0.10 0.02) = 0.026% QG2 ILE 101 - HN THR 96 12.57 +/- 1.47 0.794% * 0.3216% (0.79 0.02 0.02) = 0.012% QG2 ILE 48 - HN THR 96 14.17 +/- 2.87 0.751% * 0.2977% (0.73 0.02 0.02) = 0.010% HG LEU 74 - HN THR 96 16.06 +/- 5.13 0.981% * 0.2236% (0.55 0.02 0.02) = 0.010% QD1 ILE 68 - HN THR 96 15.14 +/- 5.52 2.418% * 0.0812% (0.20 0.02 0.02) = 0.009% QG2 ILE 68 - HN THR 96 16.83 +/- 5.49 0.872% * 0.1459% (0.36 0.02 0.02) = 0.006% QG2 THR 96 - HN LEU 17 9.60 +/- 1.48 2.304% * 0.0501% (0.12 0.02 0.02) = 0.005% QG1 VAL 40 - HN THR 96 12.74 +/- 3.77 1.214% * 0.0905% (0.22 0.02 0.02) = 0.005% HG LEU 74 - HN LEU 17 14.89 +/- 5.64 1.317% * 0.0344% (0.08 0.02 0.02) = 0.002% QG2 ILE 101 - HN LEU 17 15.64 +/- 3.22 0.877% * 0.0495% (0.12 0.02 0.02) = 0.002% QD1 ILE 68 - HN LEU 17 14.72 +/- 5.48 1.146% * 0.0125% (0.03 0.02 0.02) = 0.001% QG2 ILE 68 - HN LEU 17 16.17 +/- 5.25 0.599% * 0.0224% (0.06 0.02 0.02) = 0.001% QG1 VAL 40 - HN LEU 17 12.72 +/- 2.36 0.814% * 0.0139% (0.03 0.02 0.02) = 0.001% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 191 (1.65, 8.93, 124.84 ppm): 26 chemical-shift based assignments, quality = 0.333, support = 2.65, residual support = 6.32: HB3 MET 97 - HN THR 96 5.25 +/- 0.58 25.791% * 77.8788% (0.33 2.79 6.68) = 94.462% kept HB3 LYS+ 66 - HN THR 96 16.78 +/- 5.81 7.009% * 12.6975% (0.45 0.33 0.02) = 4.185% kept HG3 ARG+ 84 - HN LEU 17 13.43 +/- 6.59 9.703% * 0.8242% (0.03 0.32 2.69) = 0.376% kept HB3 ARG+ 22 - HN THR 96 10.23 +/- 2.17 4.912% * 1.3465% (0.79 0.02 0.11) = 0.311% kept HG LEU 43 - HN THR 96 11.90 +/- 2.83 5.914% * 0.4634% (0.27 0.02 0.02) = 0.129% kept HB ILE 68 - HN LEU 17 18.49 +/- 6.13 1.172% * 1.7290% (0.04 0.49 0.02) = 0.095% HG3 LYS+ 78 - HN THR 96 17.39 +/- 4.58 5.184% * 0.2096% (0.12 0.02 0.02) = 0.051% HG3 ARG+ 84 - HN THR 96 14.70 +/- 5.18 3.193% * 0.3387% (0.20 0.02 0.02) = 0.051% HG LEU 23 - HN THR 96 14.22 +/- 1.57 1.663% * 0.6091% (0.36 0.02 0.02) = 0.048% HB3 LYS+ 81 - HN THR 96 16.98 +/- 5.63 3.330% * 0.3025% (0.18 0.02 0.02) = 0.047% HG12 ILE 101 - HN THR 96 14.92 +/- 2.28 1.688% * 0.5099% (0.30 0.02 0.02) = 0.040% HB ILE 68 - HN THR 96 19.13 +/- 6.51 1.734% * 0.4634% (0.27 0.02 0.02) = 0.038% HB ILE 100 - HN THR 96 16.05 +/- 0.93 0.953% * 0.7147% (0.42 0.02 0.02) = 0.032% HB3 MET 97 - HN LEU 17 10.23 +/- 2.22 7.782% * 0.0859% (0.05 0.02 0.02) = 0.031% HB VAL 122 - HN THR 96 18.53 +/- 4.84 1.005% * 0.4634% (0.27 0.02 0.02) = 0.022% HB3 LYS+ 66 - HN LEU 17 16.37 +/- 5.08 2.806% * 0.1183% (0.07 0.02 0.02) = 0.016% HG LEU 43 - HN LEU 17 11.90 +/- 2.46 4.225% * 0.0713% (0.04 0.02 0.02) = 0.014% HB3 ARG+ 22 - HN LEU 17 15.43 +/- 2.06 1.399% * 0.2071% (0.12 0.02 0.02) = 0.014% HB VAL 122 - HN LEU 17 17.18 +/- 6.49 2.518% * 0.0713% (0.04 0.02 0.02) = 0.008% HB3 MET 126 - HN THR 96 27.81 +/- 6.35 0.294% * 0.4634% (0.27 0.02 0.02) = 0.006% HG12 ILE 101 - HN LEU 17 18.35 +/- 4.01 1.671% * 0.0784% (0.05 0.02 0.02) = 0.006% HB3 LYS+ 81 - HN LEU 17 15.81 +/- 6.13 2.394% * 0.0465% (0.03 0.02 0.02) = 0.005% HG LEU 23 - HN LEU 17 17.24 +/- 2.82 0.943% * 0.0937% (0.06 0.02 0.02) = 0.004% HB ILE 100 - HN LEU 17 19.39 +/- 2.89 0.609% * 0.1099% (0.06 0.02 0.02) = 0.003% HG3 LYS+ 78 - HN LEU 17 15.97 +/- 5.12 1.715% * 0.0322% (0.02 0.02 0.02) = 0.003% HB3 MET 126 - HN LEU 17 26.51 +/- 7.28 0.392% * 0.0713% (0.04 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.05 A, kept. Peak 192 (8.48, 8.96, 124.52 ppm): 15 chemical-shift based assignments, quality = 0.789, support = 6.9, residual support = 33.5: HN GLU- 18 - HN LEU 17 4.05 +/- 0.31 26.072% * 55.6123% (1.00 7.22 48.32) = 61.141% kept HN GLU- 18 - HN ILE 19 3.56 +/- 0.97 33.905% * 20.7831% (0.34 7.86 13.28) = 29.714% kept HN GLU- 10 - HN LEU 17 9.17 +/- 4.23 10.565% * 11.2609% (0.94 1.55 0.38) = 5.017% kept HN GLY 92 - HN LEU 17 9.14 +/- 3.65 9.005% * 10.0230% (0.73 1.79 0.52) = 3.806% kept HN GLY 92 - HN ILE 19 9.46 +/- 2.67 3.707% * 0.9291% (0.25 0.48 0.02) = 0.145% kept HN LYS+ 113 - HN LEU 17 17.83 +/- 6.78 3.097% * 0.8142% (0.98 0.11 0.02) = 0.106% kept HN GLU- 18 - HN THR 96 8.08 +/- 1.70 4.836% * 0.2885% (0.18 0.21 0.02) = 0.059% HN GLU- 10 - HN ILE 19 12.57 +/- 4.98 2.087% * 0.0500% (0.32 0.02 0.02) = 0.004% HN GLU- 10 - HN THR 96 15.35 +/- 5.36 2.158% * 0.0260% (0.17 0.02 0.02) = 0.002% HN LYS+ 113 - HN ILE 19 17.24 +/- 3.73 0.587% * 0.0518% (0.34 0.02 0.02) = 0.001% HN GLY 92 - HN THR 96 10.85 +/- 0.95 1.514% * 0.0200% (0.13 0.02 0.02) = 0.001% HN LYS+ 113 - HN THR 96 18.72 +/- 4.78 0.725% * 0.0270% (0.17 0.02 0.02) = 0.001% HN GLU- 107 - HN LEU 17 24.17 +/- 6.02 0.246% * 0.0750% (0.49 0.02 0.02) = 0.001% HN GLU- 107 - HN THR 96 21.89 +/- 5.69 1.037% * 0.0134% (0.09 0.02 0.02) = 0.001% HN GLU- 107 - HN ILE 19 22.17 +/- 5.13 0.461% * 0.0257% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 193 (4.21, 8.22, 124.48 ppm): 10 chemical-shift based assignments, quality = 0.25, support = 2.38, residual support = 6.74: O HA GLU- 10 - HN ALA 11 2.25 +/- 0.05 88.479% * 86.5973% (0.24 10.0 2.40 6.79) = 98.733% kept HA GLU- 12 - HN ALA 11 5.33 +/- 0.71 8.165% * 11.9665% (0.92 1.0 0.73 3.24) = 1.259% kept HA GLU- 18 - HN ALA 11 11.48 +/- 3.54 1.767% * 0.1827% (0.51 1.0 0.02 0.02) = 0.004% HA ASP- 82 - HN ALA 11 20.06 +/- 5.04 0.217% * 0.3115% (0.87 1.0 0.02 0.02) = 0.001% HA ALA 42 - HN ALA 11 18.71 +/- 5.30 0.395% * 0.1428% (0.40 1.0 0.02 0.02) = 0.001% HA GLU- 109 - HN ALA 11 26.82 +/- 7.85 0.204% * 0.2386% (0.67 1.0 0.02 0.02) = 0.001% HA GLU- 54 - HN ALA 11 26.70 +/- 7.20 0.378% * 0.0866% (0.24 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN ALA 11 24.36 +/- 4.90 0.120% * 0.2184% (0.61 1.0 0.02 0.02) = 0.000% HA SER 49 - HN ALA 11 23.58 +/- 4.50 0.117% * 0.1690% (0.47 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN ALA 11 27.89 +/- 7.50 0.157% * 0.0866% (0.24 1.0 0.02 0.02) = 0.000% Reference assignment not found: HA ALA 11 - HN ALA 11 Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 194 (8.21, 8.22, 124.48 ppm): 1 diagonal assignment: * HN ALA 11 - HN ALA 11 (0.97) kept Peak 195 (1.34, 8.22, 124.48 ppm): 5 chemical-shift based assignments, quality = 0.323, support = 0.02, residual support = 0.02: HB3 LEU 17 - HN ALA 11 11.21 +/- 2.41 40.637% * 17.4420% (0.27 0.02 0.02) = 36.615% kept QG2 THR 46 - HN ALA 11 15.24 +/- 4.15 23.700% * 25.7902% (0.40 0.02 0.02) = 31.575% kept HG3 LYS+ 81 - HN ALA 11 21.60 +/- 6.71 13.999% * 23.5443% (0.36 0.02 0.02) = 17.026% kept HB3 LYS+ 20 - HN ALA 11 16.22 +/- 3.31 16.149% * 9.6793% (0.15 0.02 0.02) = 8.075% kept HG3 ARG+ 22 - HN ALA 11 22.49 +/- 3.68 5.515% * 23.5443% (0.36 0.02 0.02) = 6.708% kept Reference assignment not found: QB ALA 11 - HN ALA 11 Distance limit 4.07 A violated in 20 structures by 5.91 A, eliminated. Peak unassigned. Peak 196 (4.78, 8.22, 124.48 ppm): 2 chemical-shift based assignments, quality = 0.951, support = 0.02, residual support = 0.02: HA ASN 15 - HN ALA 11 7.80 +/- 2.74 95.276% * 79.8991% (0.96 0.02 0.02) = 98.768% kept HA LEU 23 - HN ALA 11 24.10 +/- 3.16 4.724% * 20.1009% (0.24 0.02 0.02) = 1.232% kept Distance limit 5.11 A violated in 13 structures by 2.97 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. Peak 197 (1.99, 8.22, 124.48 ppm): 13 chemical-shift based assignments, quality = 0.431, support = 0.02, residual support = 0.02: HB2 HIS+ 14 - HN ALA 11 8.70 +/- 1.65 25.663% * 8.2286% (0.43 0.02 0.02) = 28.913% kept HB2 GLU- 18 - HN ALA 11 12.07 +/- 3.90 19.280% * 6.2606% (0.33 0.02 0.02) = 16.527% kept HG2 PRO 86 - HN ALA 11 19.05 +/- 7.34 10.433% * 9.6563% (0.51 0.02 0.02) = 13.794% kept HB3 MET 118 - HN ALA 11 20.15 +/-10.04 9.741% * 8.2286% (0.43 0.02 0.02) = 10.975% kept HB VAL 73 - HN ALA 11 21.18 +/- 6.93 4.733% * 9.6563% (0.51 0.02 0.02) = 6.257% kept HG2 PRO 112 - HN ALA 11 22.55 +/- 7.02 4.901% * 9.2478% (0.49 0.02 0.02) = 6.206% kept HG3 PRO 112 - HN ALA 11 22.58 +/- 7.23 5.450% * 6.8884% (0.36 0.02 0.02) = 5.140% kept HG2 PRO 116 - HN ALA 11 21.60 +/- 9.92 10.179% * 3.2143% (0.17 0.02 0.02) = 4.480% kept HB2 LYS+ 108 - HN ALA 11 28.06 +/- 7.32 1.390% * 18.1914% (0.96 0.02 0.02) = 3.461% kept HB3 GLU- 75 - HN ALA 11 19.76 +/- 4.82 3.715% * 3.2492% (0.17 0.02 0.02) = 1.653% kept HB3 GLU- 109 - HN ALA 11 26.70 +/- 8.49 3.037% * 3.2143% (0.17 0.02 0.02) = 1.337% kept HG3 PRO 104 - HN ALA 11 30.85 +/- 4.15 0.603% * 11.1321% (0.59 0.02 0.02) = 0.919% kept HB3 GLU- 107 - HN ALA 11 30.21 +/- 7.39 0.875% * 2.8319% (0.15 0.02 0.02) = 0.339% kept Distance limit 5.10 A violated in 15 structures by 2.14 A, eliminated. Peak unassigned. Peak 198 (3.96, 8.22, 124.48 ppm): 3 chemical-shift based assignments, quality = 0.468, support = 0.02, residual support = 0.0614: HA1 GLY 114 - HN ALA 11 22.91 +/-10.06 25.903% * 46.3511% (0.63 0.02 0.02) = 42.884% kept HA1 GLY 92 - HN ALA 11 12.33 +/- 5.41 54.916% * 15.9519% (0.22 0.02 0.15) = 31.290% kept HA LEU 74 - HN ALA 11 20.77 +/- 5.40 19.181% * 37.6969% (0.51 0.02 0.02) = 25.826% kept Distance limit 5.50 A violated in 15 structures by 4.90 A, eliminated. Peak unassigned. Peak 199 (4.54, 8.49, 124.44 ppm): 12 chemical-shift based assignments, quality = 0.67, support = 6.79, residual support = 48.0: * O HA LEU 17 - HN GLU- 18 2.29 +/- 0.11 84.859% * 94.2056% (0.67 10.0 6.82 48.32) = 99.367% kept HA LEU 17 - HN GLU- 10 10.29 +/- 4.46 9.591% * 5.2933% (0.73 1.0 1.03 0.38) = 0.631% kept HB THR 46 - HN GLU- 18 12.64 +/- 3.75 2.091% * 0.0423% (0.30 1.0 0.02 0.02) = 0.001% HB THR 46 - HN GLU- 10 18.98 +/- 6.65 0.653% * 0.0460% (0.33 1.0 0.02 0.02) = 0.000% HA ALA 103 - HN GLU- 107 10.45 +/- 1.30 1.078% * 0.0248% (0.18 1.0 0.02 0.02) = 0.000% HA ALA 103 - HN GLU- 18 22.96 +/- 3.44 0.105% * 0.1106% (0.79 1.0 0.02 0.02) = 0.000% HA LYS+ 55 - HN GLU- 10 26.48 +/- 7.32 0.188% * 0.0596% (0.42 1.0 0.02 0.02) = 0.000% HA LYS+ 55 - HN GLU- 18 21.21 +/- 4.17 0.172% * 0.0549% (0.39 1.0 0.02 0.02) = 0.000% HB THR 46 - HN GLU- 107 20.15 +/- 6.53 0.805% * 0.0095% (0.07 1.0 0.02 0.02) = 0.000% HA ALA 103 - HN GLU- 10 29.91 +/- 5.66 0.056% * 0.1201% (0.85 1.0 0.02 0.02) = 0.000% HA LEU 17 - HN GLU- 107 23.15 +/- 5.81 0.162% * 0.0211% (0.15 1.0 0.02 0.02) = 0.000% HA LYS+ 55 - HN GLU- 107 22.99 +/- 5.34 0.240% * 0.0123% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 200 (1.74, 8.49, 124.44 ppm): 15 chemical-shift based assignments, quality = 0.554, support = 6.3, residual support = 42.2: * HB2 LEU 17 - HN GLU- 18 4.43 +/- 0.31 38.930% * 68.3080% (0.58 6.93 48.32) = 87.062% kept HB2 GLN 16 - HN GLU- 18 6.68 +/- 0.56 12.342% * 12.7486% (0.22 3.38 1.72) = 5.151% kept HB2 LEU 17 - HN GLU- 10 10.28 +/- 4.19 10.049% * 12.6560% (0.63 1.18 0.38) = 4.164% kept HB2 GLN 16 - HN GLU- 10 8.61 +/- 4.98 24.532% * 4.4016% (0.24 1.07 0.25) = 3.535% kept HB ILE 48 - HN GLU- 18 15.70 +/- 3.19 3.194% * 0.2713% (0.80 0.02 0.02) = 0.028% HB2 LYS+ 117 - HN GLU- 18 17.66 +/- 6.96 2.371% * 0.2567% (0.76 0.02 0.02) = 0.020% HB2 LYS+ 117 - HN GLU- 10 21.41 +/- 9.15 1.502% * 0.2788% (0.82 0.02 0.02) = 0.014% HB3 LEU 23 - HN GLU- 18 16.36 +/- 2.04 0.974% * 0.2619% (0.77 0.02 0.02) = 0.008% HB ILE 48 - HN GLU- 10 23.15 +/- 6.13 0.502% * 0.2947% (0.87 0.02 0.02) = 0.005% HB3 LEU 23 - HN GLU- 10 23.28 +/- 4.46 0.404% * 0.2844% (0.84 0.02 0.02) = 0.004% HB ILE 48 - HN GLU- 107 17.51 +/- 4.89 1.854% * 0.0608% (0.18 0.02 0.02) = 0.004% HB3 LEU 23 - HN GLU- 107 17.68 +/- 6.01 1.452% * 0.0587% (0.17 0.02 0.02) = 0.003% HB2 LYS+ 117 - HN GLU- 107 21.03 +/- 4.82 0.783% * 0.0575% (0.17 0.02 0.02) = 0.001% HB2 LEU 17 - HN GLU- 107 23.10 +/- 6.45 0.617% * 0.0441% (0.13 0.02 0.02) = 0.001% HB2 GLN 16 - HN GLU- 107 25.56 +/- 6.94 0.497% * 0.0169% (0.05 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 201 (0.91, 8.49, 124.44 ppm): 39 chemical-shift based assignments, quality = 0.284, support = 6.08, residual support = 43.6: * QD1 LEU 17 - HN GLU- 18 3.13 +/- 1.21 33.810% * 48.8392% (0.27 6.64 48.32) = 90.200% kept QD1 LEU 17 - HN GLU- 10 9.92 +/- 3.93 10.316% * 7.8083% (0.30 0.98 0.38) = 4.400% kept QG2 VAL 40 - HN GLU- 18 10.33 +/- 2.90 2.118% * 20.3315% (0.55 1.37 0.02) = 2.352% kept QG1 VAL 47 - HN GLU- 18 10.87 +/- 2.59 2.955% * 7.6714% (0.61 0.47 0.02) = 1.238% kept QG2 VAL 105 - HN GLU- 107 5.46 +/- 1.01 9.845% * 1.1130% (0.07 0.61 0.02) = 0.599% kept QG1 VAL 105 - HN GLU- 107 6.11 +/- 0.97 9.269% * 0.9568% (0.06 0.64 0.02) = 0.484% kept QD1 LEU 67 - HN GLU- 18 12.45 +/- 3.97 0.993% * 6.5917% (0.67 0.37 0.02) = 0.358% kept QG2 VAL 87 - HN GLU- 10 15.26 +/- 6.30 3.279% * 0.3215% (0.60 0.02 0.02) = 0.058% HG12 ILE 68 - HN GLU- 107 17.45 +/- 7.00 3.162% * 0.2872% (0.12 0.09 0.02) = 0.050% QD1 LEU 67 - HN GLU- 10 17.28 +/- 4.42 2.158% * 0.3910% (0.73 0.02 0.02) = 0.046% QG2 VAL 80 - HN GLU- 18 12.24 +/- 4.95 1.828% * 0.3600% (0.67 0.02 0.02) = 0.036% QG1 VAL 80 - HN GLU- 18 12.26 +/- 4.32 2.962% * 0.1470% (0.27 0.02 0.02) = 0.024% HB2 ARG+ 84 - HN GLU- 18 12.97 +/- 6.35 1.725% * 0.1772% (0.33 0.02 1.49) = 0.017% QG2 VAL 87 - HN GLU- 18 12.19 +/- 3.61 0.935% * 0.2961% (0.55 0.02 0.02) = 0.015% QG1 VAL 47 - HN GLU- 10 16.78 +/- 4.89 0.699% * 0.3577% (0.67 0.02 0.02) = 0.014% QG2 VAL 40 - HN GLU- 10 16.14 +/- 4.61 0.586% * 0.3215% (0.60 0.02 0.02) = 0.010% HG3 LYS+ 117 - HN GLU- 10 21.32 +/- 9.68 0.443% * 0.4198% (0.78 0.02 0.02) = 0.010% QG2 VAL 80 - HN GLU- 10 17.25 +/- 5.30 0.421% * 0.3910% (0.73 0.02 0.02) = 0.009% HG3 LYS+ 117 - HN GLU- 18 17.60 +/- 7.69 0.400% * 0.3865% (0.72 0.02 0.02) = 0.008% QD1 LEU 67 - HN GLU- 107 13.96 +/- 5.16 1.916% * 0.0806% (0.15 0.02 0.02) = 0.008% HG3 LYS+ 110 - HN GLU- 107 10.02 +/- 2.58 2.184% * 0.0701% (0.13 0.02 0.02) = 0.008% HG12 ILE 68 - HN GLU- 18 17.54 +/- 6.35 0.515% * 0.2788% (0.52 0.02 0.02) = 0.008% HG3 LYS+ 110 - HN GLU- 10 25.66 +/- 8.27 0.385% * 0.3399% (0.63 0.02 0.02) = 0.007% QG1 VAL 47 - HN GLU- 107 15.50 +/- 4.44 1.720% * 0.0738% (0.14 0.02 0.02) = 0.007% HG3 LYS+ 110 - HN GLU- 18 20.78 +/- 5.48 0.301% * 0.3130% (0.58 0.02 0.02) = 0.005% QG1 VAL 80 - HN GLU- 10 17.04 +/- 5.09 0.561% * 0.1597% (0.30 0.02 0.02) = 0.005% HG12 ILE 68 - HN GLU- 10 22.56 +/- 6.27 0.206% * 0.3028% (0.56 0.02 0.02) = 0.003% HB2 ARG+ 84 - HN GLU- 10 18.48 +/- 5.21 0.297% * 0.1924% (0.36 0.02 0.02) = 0.003% QG2 VAL 40 - HN GLU- 107 19.39 +/- 4.58 0.789% * 0.0663% (0.12 0.02 0.02) = 0.003% HG3 LYS+ 117 - HN GLU- 107 21.33 +/- 5.01 0.534% * 0.0866% (0.16 0.02 0.02) = 0.003% QG2 VAL 105 - HN GLU- 18 19.78 +/- 3.37 0.263% * 0.1618% (0.30 0.02 0.02) = 0.002% QG2 VAL 105 - HN GLU- 10 25.33 +/- 5.39 0.192% * 0.1757% (0.33 0.02 0.02) = 0.002% QG2 VAL 80 - HN GLU- 107 18.44 +/- 4.42 0.359% * 0.0806% (0.15 0.02 0.02) = 0.002% QG1 VAL 105 - HN GLU- 18 20.56 +/- 3.31 0.198% * 0.1330% (0.25 0.02 0.02) = 0.001% QG1 VAL 105 - HN GLU- 10 26.13 +/- 5.35 0.154% * 0.1445% (0.27 0.02 0.02) = 0.001% QG1 VAL 80 - HN GLU- 107 18.36 +/- 5.04 0.516% * 0.0329% (0.06 0.02 0.02) = 0.001% QG2 VAL 87 - HN GLU- 107 22.42 +/- 4.90 0.220% * 0.0663% (0.12 0.02 0.02) = 0.001% HB2 ARG+ 84 - HN GLU- 107 22.60 +/- 6.48 0.367% * 0.0397% (0.07 0.02 0.02) = 0.001% QD1 LEU 17 - HN GLU- 107 18.96 +/- 5.24 0.418% * 0.0329% (0.06 0.02 0.02) = 0.001% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 203 (1.99, 8.49, 124.44 ppm): 36 chemical-shift based assignments, quality = 0.246, support = 6.09, residual support = 44.9: * O HB2 GLU- 18 - HN GLU- 18 3.15 +/- 0.57 36.060% * 91.7308% (0.25 10.0 6.18 45.64) = 98.253% kept HB2 LYS+ 108 - HN GLU- 107 4.94 +/- 0.99 14.074% * 3.5885% (0.18 1.0 1.08 5.37) = 1.500% kept HB2 GLU- 18 - HN GLU- 10 12.03 +/- 4.52 2.949% * 1.3725% (0.27 1.0 0.28 0.02) = 0.120% kept HG2 PRO 112 - HN GLU- 18 16.19 +/- 5.49 3.585% * 0.1489% (0.40 1.0 0.02 0.02) = 0.016% HB3 MET 118 - HN GLU- 18 17.38 +/- 7.21 3.791% * 0.1222% (0.33 1.0 0.02 0.02) = 0.014% HB2 HIS+ 14 - HN GLU- 10 9.43 +/- 2.98 3.287% * 0.1327% (0.36 1.0 0.02 0.02) = 0.013% HB VAL 73 - HN GLU- 18 15.97 +/- 6.77 2.385% * 0.1683% (0.45 1.0 0.02 0.02) = 0.012% HG3 PRO 112 - HN GLU- 18 16.31 +/- 5.58 3.580% * 0.1014% (0.27 1.0 0.02 0.02) = 0.011% HG2 PRO 116 - HN GLU- 10 21.80 +/- 9.42 6.489% * 0.0498% (0.13 1.0 0.02 0.02) = 0.010% HB2 LYS+ 108 - HN GLU- 18 21.71 +/- 5.56 0.826% * 0.2965% (0.80 1.0 0.02 0.02) = 0.007% HB2 HIS+ 14 - HN GLU- 18 9.64 +/- 1.68 1.632% * 0.1222% (0.33 1.0 0.02 0.02) = 0.006% HG2 PRO 86 - HN GLU- 18 14.75 +/- 5.36 1.344% * 0.1447% (0.39 1.0 0.02 0.02) = 0.006% HB3 MET 118 - HN GLU- 10 20.37 +/- 9.42 1.458% * 0.1327% (0.36 1.0 0.02 0.02) = 0.006% HG3 PRO 104 - HN GLU- 107 8.66 +/- 1.76 3.704% * 0.0431% (0.12 1.0 0.02 0.02) = 0.005% HG2 PRO 86 - HN GLU- 10 18.98 +/- 7.87 0.911% * 0.1571% (0.42 1.0 0.02 0.02) = 0.004% HB VAL 73 - HN GLU- 10 20.55 +/- 7.03 0.508% * 0.1827% (0.49 1.0 0.02 0.02) = 0.003% HB3 GLU- 75 - HN GLU- 18 12.92 +/- 4.94 1.765% * 0.0509% (0.14 1.0 0.02 0.02) = 0.003% HB3 GLU- 109 - HN GLU- 107 7.63 +/- 1.82 4.854% * 0.0132% (0.04 1.0 0.02 0.02) = 0.002% HG2 PRO 112 - HN GLU- 10 22.35 +/- 6.83 0.265% * 0.1617% (0.44 1.0 0.02 0.02) = 0.001% HB2 LYS+ 108 - HN GLU- 10 27.61 +/- 6.83 0.123% * 0.3221% (0.87 1.0 0.02 0.02) = 0.001% HG2 PRO 112 - HN GLU- 107 13.15 +/- 2.90 1.069% * 0.0334% (0.09 1.0 0.02 0.02) = 0.001% HG3 PRO 112 - HN GLU- 10 22.35 +/- 6.96 0.314% * 0.1101% (0.30 1.0 0.02 0.02) = 0.001% HG2 PRO 116 - HN GLU- 18 17.47 +/- 6.63 0.651% * 0.0459% (0.12 1.0 0.02 0.02) = 0.001% HB3 GLU- 109 - HN GLU- 18 20.62 +/- 5.83 0.455% * 0.0588% (0.16 1.0 0.02 0.02) = 0.001% HG3 PRO 104 - HN GLU- 18 23.04 +/- 3.18 0.127% * 0.1923% (0.52 1.0 0.02 0.02) = 0.001% HG3 PRO 112 - HN GLU- 107 13.22 +/- 2.56 0.938% * 0.0227% (0.06 1.0 0.02 0.02) = 0.001% HB VAL 73 - HN GLU- 107 18.63 +/- 5.53 0.431% * 0.0377% (0.10 1.0 0.02 0.02) = 0.000% HB2 GLU- 18 - HN GLU- 107 22.82 +/- 5.68 0.763% * 0.0205% (0.06 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLU- 10 19.34 +/- 4.73 0.269% * 0.0553% (0.15 1.0 0.02 0.02) = 0.000% HG3 PRO 104 - HN GLU- 10 30.06 +/- 4.93 0.049% * 0.2088% (0.56 1.0 0.02 0.02) = 0.000% HB3 GLU- 109 - HN GLU- 10 26.31 +/- 8.23 0.153% * 0.0639% (0.17 1.0 0.02 0.02) = 0.000% HB3 MET 118 - HN GLU- 107 21.72 +/- 4.74 0.256% * 0.0274% (0.07 1.0 0.02 0.02) = 0.000% HG2 PRO 86 - HN GLU- 107 25.23 +/- 5.57 0.120% * 0.0324% (0.09 1.0 0.02 0.02) = 0.000% HG2 PRO 116 - HN GLU- 107 18.92 +/- 4.10 0.378% * 0.0103% (0.03 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLU- 107 17.28 +/- 4.11 0.328% * 0.0114% (0.03 1.0 0.02 0.02) = 0.000% HB2 HIS+ 14 - HN GLU- 107 28.15 +/- 6.67 0.105% * 0.0274% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 204 (1.58, 8.49, 124.44 ppm): 33 chemical-shift based assignments, quality = 0.62, support = 5.94, residual support = 36.9: * HG LEU 17 - HN GLU- 18 4.51 +/- 0.62 21.417% * 53.9249% (0.61 7.11 48.32) = 69.016% kept HB ILE 19 - HN GLU- 18 5.54 +/- 0.88 13.876% * 30.9570% (0.64 3.89 13.28) = 25.671% kept HB3 LYS+ 32 - HN GLU- 18 7.26 +/- 1.91 9.958% * 4.7295% (0.70 0.55 3.25) = 2.814% kept HG LEU 17 - HN GLU- 10 11.58 +/- 4.31 4.412% * 5.9619% (0.67 0.72 0.38) = 1.572% kept HD3 LYS+ 32 - HN GLU- 18 8.16 +/- 1.64 4.511% * 2.6656% (0.30 0.72 3.25) = 0.719% kept HB3 LYS+ 32 - HN GLU- 10 13.00 +/- 5.62 4.370% * 0.1871% (0.76 0.02 0.02) = 0.049% HB3 LEU 90 - HN GLU- 10 14.84 +/- 5.49 6.535% * 0.0600% (0.24 0.02 0.02) = 0.023% HB ILE 19 - HN GLU- 10 13.91 +/- 5.12 2.180% * 0.1727% (0.70 0.02 0.02) = 0.023% QB ALA 42 - HN GLU- 18 9.29 +/- 2.79 5.028% * 0.0677% (0.27 0.02 0.02) = 0.020% HB3 LEU 90 - HN GLU- 18 11.22 +/- 3.56 5.726% * 0.0552% (0.22 0.02 0.02) = 0.019% QB ALA 42 - HN GLU- 10 14.25 +/- 5.34 4.170% * 0.0736% (0.30 0.02 0.02) = 0.018% HD3 LYS+ 32 - HN GLU- 10 13.38 +/- 5.31 2.481% * 0.0809% (0.33 0.02 0.02) = 0.012% HD3 LYS+ 81 - HN GLU- 18 17.06 +/- 6.83 1.216% * 0.1205% (0.49 0.02 0.02) = 0.009% HD3 LYS+ 60 - HN GLU- 18 19.26 +/- 4.72 0.996% * 0.1364% (0.55 0.02 0.02) = 0.008% HG12 ILE 29 - HN GLU- 18 12.65 +/- 2.36 1.184% * 0.0677% (0.27 0.02 0.02) = 0.005% HD3 LYS+ 81 - HN GLU- 10 21.56 +/- 7.63 0.594% * 0.1308% (0.53 0.02 0.02) = 0.005% HG13 ILE 29 - HN GLU- 18 12.99 +/- 2.59 1.207% * 0.0393% (0.16 0.02 0.02) = 0.003% HD3 LYS+ 60 - HN GLU- 10 25.25 +/- 7.04 0.273% * 0.1482% (0.60 0.02 0.02) = 0.002% HG2 LYS+ 110 - HN GLU- 10 25.80 +/- 8.26 1.103% * 0.0333% (0.13 0.02 0.02) = 0.002% HG12 ILE 29 - HN GLU- 10 19.51 +/- 5.22 0.438% * 0.0736% (0.30 0.02 0.02) = 0.002% HG2 LYS+ 110 - HN GLU- 107 10.38 +/- 2.36 3.672% * 0.0069% (0.03 0.02 0.02) = 0.002% HG13 ILE 29 - HN GLU- 10 19.95 +/- 5.25 0.401% * 0.0427% (0.17 0.02 0.02) = 0.001% HD3 LYS+ 60 - HN GLU- 107 19.63 +/- 4.03 0.498% * 0.0306% (0.12 0.02 0.02) = 0.001% HG2 LYS+ 110 - HN GLU- 18 20.97 +/- 5.49 0.373% * 0.0306% (0.12 0.02 0.02) = 0.001% HB ILE 19 - HN GLU- 107 21.96 +/- 4.62 0.319% * 0.0356% (0.14 0.02 0.02) = 0.001% HB3 LYS+ 32 - HN GLU- 107 22.77 +/- 5.94 0.260% * 0.0386% (0.16 0.02 0.02) = 0.001% HG LEU 17 - HN GLU- 107 22.52 +/- 6.47 0.289% * 0.0340% (0.14 0.02 0.02) = 0.001% QB ALA 42 - HN GLU- 107 18.63 +/- 4.98 0.640% * 0.0152% (0.06 0.02 0.02) = 0.001% HG12 ILE 29 - HN GLU- 107 17.98 +/- 4.85 0.532% * 0.0152% (0.06 0.02 0.02) = 0.000% HD3 LYS+ 81 - HN GLU- 107 25.22 +/- 6.96 0.244% * 0.0270% (0.11 0.02 0.02) = 0.000% HD3 LYS+ 32 - HN GLU- 107 22.58 +/- 6.14 0.282% * 0.0167% (0.07 0.02 0.02) = 0.000% HG13 ILE 29 - HN GLU- 107 17.91 +/- 4.64 0.485% * 0.0088% (0.04 0.02 0.02) = 0.000% HB3 LEU 90 - HN GLU- 107 24.76 +/- 7.41 0.328% * 0.0124% (0.05 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 205 (1.34, 8.49, 124.44 ppm): 18 chemical-shift based assignments, quality = 0.265, support = 6.75, residual support = 43.6: * HB3 LEU 17 - HN GLU- 18 4.05 +/- 0.37 32.023% * 75.3418% (0.27 7.41 48.32) = 89.325% kept QB ALA 11 - HN GLU- 10 4.92 +/- 0.57 18.198% * 9.1515% (0.15 1.61 6.79) = 6.166% kept HB3 LEU 17 - HN GLU- 10 10.52 +/- 4.16 9.727% * 9.2199% (0.30 0.84 0.38) = 3.320% kept HB3 LYS+ 20 - HN GLU- 18 8.10 +/- 1.29 6.507% * 4.2546% (0.16 0.72 0.02) = 1.025% kept QG2 THR 46 - HN GLU- 18 9.74 +/- 2.63 7.984% * 0.2033% (0.27 0.02 0.02) = 0.060% QB ALA 11 - HN GLU- 18 9.79 +/- 3.51 9.949% * 0.1044% (0.14 0.02 0.02) = 0.038% QG2 THR 46 - HN GLU- 10 15.10 +/- 5.15 2.200% * 0.2208% (0.30 0.02 0.02) = 0.018% HG3 LYS+ 81 - HN GLU- 18 16.47 +/- 6.35 0.965% * 0.2672% (0.36 0.02 0.02) = 0.010% HG3 ARG+ 22 - HN GLU- 18 14.69 +/- 2.12 0.817% * 0.2672% (0.36 0.02 0.02) = 0.008% HG3 LYS+ 81 - HN GLU- 10 21.28 +/- 7.59 0.625% * 0.2902% (0.39 0.02 0.02) = 0.007% HG3 ARG+ 22 - HN GLU- 107 18.19 +/- 7.37 2.661% * 0.0599% (0.08 0.02 0.02) = 0.006% HB3 LYS+ 20 - HN GLU- 10 15.95 +/- 3.91 1.130% * 0.1281% (0.17 0.02 0.02) = 0.005% QG2 THR 46 - HN GLU- 107 16.46 +/- 5.33 2.409% * 0.0455% (0.06 0.02 0.02) = 0.004% HB3 LYS+ 20 - HN GLU- 107 19.48 +/- 6.12 3.641% * 0.0264% (0.04 0.02 0.02) = 0.004% HG3 ARG+ 22 - HN GLU- 10 22.15 +/- 4.61 0.269% * 0.2902% (0.39 0.02 0.02) = 0.003% HG3 LYS+ 81 - HN GLU- 107 24.15 +/- 6.33 0.316% * 0.0599% (0.08 0.02 0.02) = 0.001% HB3 LEU 17 - HN GLU- 107 22.83 +/- 6.13 0.332% * 0.0455% (0.06 0.02 0.02) = 0.001% QB ALA 11 - HN GLU- 107 24.87 +/- 6.09 0.246% * 0.0234% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 206 (0.67, 8.49, 124.44 ppm): 21 chemical-shift based assignments, quality = 0.471, support = 3.52, residual support = 19.4: * QG2 VAL 94 - HN GLU- 18 4.51 +/- 2.23 28.112% * 21.0181% (0.49 2.34 29.50) = 38.451% kept QD1 ILE 19 - HN GLU- 18 5.59 +/- 1.36 16.568% * 32.6220% (0.42 4.19 13.28) = 35.172% kept HG12 ILE 19 - HN GLU- 18 6.33 +/- 0.99 9.188% * 42.8585% (0.52 4.48 13.28) = 25.625% kept QG2 VAL 94 - HN GLU- 10 10.59 +/- 4.10 6.434% * 0.7816% (0.53 0.08 0.02) = 0.327% kept QG2 ILE 48 - HN GLU- 18 13.00 +/- 3.37 6.508% * 0.2883% (0.78 0.02 0.02) = 0.122% kept QG2 ILE 101 - HN GLU- 107 9.87 +/- 2.67 8.303% * 0.1524% (0.09 0.09 0.02) = 0.082% QG1 VAL 62 - HN GLU- 18 14.46 +/- 3.27 1.994% * 0.2954% (0.80 0.02 0.02) = 0.038% QG2 ILE 68 - HN GLU- 10 19.17 +/- 5.53 2.029% * 0.1950% (0.53 0.02 0.02) = 0.026% QD1 ILE 19 - HN GLU- 10 12.16 +/- 4.38 2.330% * 0.1692% (0.46 0.02 0.02) = 0.026% HG12 ILE 19 - HN GLU- 10 14.36 +/- 5.19 1.714% * 0.2080% (0.56 0.02 0.02) = 0.023% QG2 ILE 68 - HN GLU- 18 15.49 +/- 5.03 1.976% * 0.1796% (0.49 0.02 0.02) = 0.023% QG2 ILE 101 - HN GLU- 18 14.15 +/- 2.87 1.885% * 0.1482% (0.40 0.02 0.02) = 0.018% QG2 ILE 68 - HN GLU- 107 15.34 +/- 6.00 5.649% * 0.0402% (0.11 0.02 0.02) = 0.015% QG1 VAL 62 - HN GLU- 10 20.47 +/- 5.84 0.654% * 0.3208% (0.87 0.02 0.02) = 0.014% QG2 ILE 48 - HN GLU- 10 19.35 +/- 5.10 0.502% * 0.3131% (0.85 0.02 0.02) = 0.010% QG1 VAL 62 - HN GLU- 107 14.67 +/- 5.28 1.927% * 0.0662% (0.18 0.02 0.02) = 0.008% QG2 ILE 101 - HN GLU- 10 20.48 +/- 4.86 0.716% * 0.1609% (0.44 0.02 0.02) = 0.007% QG2 ILE 48 - HN GLU- 107 14.60 +/- 3.87 1.416% * 0.0646% (0.17 0.02 0.02) = 0.006% QG2 VAL 94 - HN GLU- 107 19.23 +/- 4.85 1.005% * 0.0402% (0.11 0.02 0.02) = 0.003% QD1 ILE 19 - HN GLU- 107 18.60 +/- 3.77 0.689% * 0.0349% (0.09 0.02 0.02) = 0.002% HG12 ILE 19 - HN GLU- 107 22.55 +/- 4.54 0.402% * 0.0429% (0.12 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 207 (4.69, 8.96, 124.53 ppm): 24 chemical-shift based assignments, quality = 0.684, support = 5.33, residual support = 35.0: O HA GLN 16 - HN LEU 17 3.52 +/- 0.27 35.274% * 95.6479% (0.69 10.0 5.36 35.23) = 99.392% kept HA GLN 16 - HN ILE 19 8.60 +/- 1.06 3.221% * 1.6768% (0.25 1.0 0.98 0.02) = 0.159% kept HA THR 39 - HN ILE 19 9.33 +/- 3.38 7.429% * 0.7202% (0.09 1.0 1.16 3.66) = 0.158% kept HA ASN 89 - HN LEU 17 12.75 +/- 5.30 7.372% * 0.6311% (0.83 1.0 0.11 0.02) = 0.137% kept HA THR 61 - HN LEU 17 19.01 +/- 5.13 4.561% * 0.8520% (0.37 1.0 0.33 0.02) = 0.114% kept HA TYR 83 - HN LEU 17 13.68 +/- 5.09 7.245% * 0.0845% (0.61 1.0 0.02 0.02) = 0.018% HA2 GLY 30 - HN LEU 17 11.09 +/- 2.89 5.231% * 0.0276% (0.20 1.0 0.02 0.02) = 0.004% HA THR 39 - HN LEU 17 12.51 +/- 3.55 3.309% * 0.0347% (0.25 1.0 0.02 0.02) = 0.003% HA ASN 89 - HN ILE 19 12.69 +/- 4.36 2.487% * 0.0418% (0.30 1.0 0.02 0.02) = 0.003% HA TYR 83 - HN ILE 19 13.59 +/- 3.34 2.104% * 0.0303% (0.22 1.0 0.02 0.02) = 0.002% HA2 GLY 30 - HN ILE 19 7.77 +/- 1.45 4.943% * 0.0099% (0.07 1.0 0.02 0.02) = 0.001% HA VAL 99 - HN LEU 17 15.53 +/- 2.43 0.613% * 0.0733% (0.53 1.0 0.02 0.11) = 0.001% * HA GLN 16 - HN THR 96 11.80 +/- 2.79 2.166% * 0.0181% (0.13 1.0 0.02 0.02) = 0.001% HA LYS+ 120 - HN LEU 17 15.92 +/- 7.28 1.749% * 0.0215% (0.15 1.0 0.02 0.02) = 0.001% HA VAL 99 - HN ILE 19 12.04 +/- 1.43 1.060% * 0.0263% (0.19 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN THR 96 14.34 +/- 3.00 1.056% * 0.0221% (0.16 1.0 0.02 0.02) = 0.001% HA THR 39 - HN THR 96 13.81 +/- 3.78 2.716% * 0.0066% (0.05 1.0 0.02 0.02) = 0.001% HA VAL 99 - HN THR 96 11.45 +/- 0.65 1.146% * 0.0139% (0.10 1.0 0.02 0.02) = 0.000% HA TYR 83 - HN THR 96 15.44 +/- 4.20 0.975% * 0.0160% (0.11 1.0 0.02 0.02) = 0.000% HA THR 61 - HN ILE 19 16.29 +/- 3.10 0.741% * 0.0188% (0.13 1.0 0.02 0.02) = 0.000% HA2 GLY 30 - HN THR 96 10.74 +/- 2.40 2.212% * 0.0052% (0.04 1.0 0.02 0.02) = 0.000% HA LYS+ 120 - HN THR 96 18.81 +/- 6.26 1.408% * 0.0041% (0.03 1.0 0.02 0.02) = 0.000% HA THR 61 - HN THR 96 19.08 +/- 3.51 0.450% * 0.0099% (0.07 1.0 0.02 0.02) = 0.000% HA LYS+ 120 - HN ILE 19 16.91 +/- 4.66 0.529% * 0.0077% (0.06 1.0 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 208 (1.72, 8.96, 124.53 ppm): 12 chemical-shift based assignments, quality = 0.997, support = 4.49, residual support = 35.2: HB2 GLN 16 - HN LEU 17 3.13 +/- 0.66 77.929% * 96.0370% (1.00 4.49 35.23) = 99.781% kept HB2 GLN 16 - HN ILE 19 8.67 +/- 1.14 4.453% * 3.4799% (0.36 0.45 0.02) = 0.207% kept HB2 LYS+ 117 - HN LEU 17 17.21 +/- 8.38 3.917% * 0.0659% (0.15 0.02 0.02) = 0.003% HB ILE 48 - HN LEU 17 17.36 +/- 3.86 1.855% * 0.1188% (0.28 0.02 0.02) = 0.003% * HB2 GLN 16 - HN THR 96 12.14 +/- 2.80 2.063% * 0.0810% (0.19 0.02 0.02) = 0.002% HB ILE 48 - HN ILE 19 14.04 +/- 2.53 2.041% * 0.0427% (0.10 0.02 0.02) = 0.001% HB3 LEU 23 - HN LEU 17 17.98 +/- 2.60 0.590% * 0.0749% (0.17 0.02 0.02) = 0.001% HB2 LYS+ 117 - HN ILE 19 17.86 +/- 6.30 1.843% * 0.0237% (0.06 0.02 0.02) = 0.001% HB2 LYS+ 117 - HN THR 96 20.15 +/- 7.87 2.280% * 0.0125% (0.03 0.02 0.02) = 0.000% HB3 LEU 23 - HN ILE 19 14.28 +/- 1.04 1.059% * 0.0269% (0.06 0.02 0.02) = 0.000% HB ILE 48 - HN THR 96 17.28 +/- 3.12 0.910% * 0.0225% (0.05 0.02 0.02) = 0.000% HB3 LEU 23 - HN THR 96 14.57 +/- 1.57 1.060% * 0.0142% (0.03 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 209 (8.96, 8.96, 124.53 ppm): 3 diagonal assignments: HN LEU 17 - HN LEU 17 (1.00) kept HN ILE 19 - HN ILE 19 (0.22) kept * HN THR 96 - HN THR 96 (0.13) kept Peak 210 (4.55, 8.96, 124.53 ppm): 15 chemical-shift based assignments, quality = 0.989, support = 6.1, residual support = 121.2: O HA LEU 17 - HN LEU 17 2.91 +/- 0.03 62.386% * 95.6629% (1.00 10.0 6.14 122.45) = 98.921% kept HA LEU 17 - HN ILE 19 5.13 +/- 0.94 16.120% * 4.0225% (0.36 1.0 2.34 1.94) = 1.075% kept * HA LEU 17 - HN THR 96 8.92 +/- 1.84 3.617% * 0.0181% (0.19 1.0 0.02 0.02) = 0.001% HA LYS+ 78 - HN THR 96 17.57 +/- 4.51 9.533% * 0.0051% (0.05 1.0 0.02 0.02) = 0.001% HB THR 46 - HN LEU 17 14.13 +/- 4.38 2.383% * 0.0148% (0.15 1.0 0.02 0.02) = 0.001% HA LYS+ 78 - HN LEU 17 16.06 +/- 5.24 1.068% * 0.0267% (0.28 1.0 0.02 0.02) = 0.000% HA LYS+ 55 - HN LEU 17 22.31 +/- 5.18 0.280% * 0.0768% (0.80 1.0 0.02 0.02) = 0.000% HA ALA 103 - HN LEU 17 24.58 +/- 4.07 0.175% * 0.0733% (0.76 1.0 0.02 0.02) = 0.000% HB THR 46 - HN ILE 19 10.95 +/- 2.79 2.215% * 0.0053% (0.06 1.0 0.02 0.02) = 0.000% HA LYS+ 78 - HN ILE 19 16.10 +/- 3.90 0.881% * 0.0096% (0.10 1.0 0.02 0.02) = 0.000% HA LYS+ 55 - HN ILE 19 19.53 +/- 3.12 0.305% * 0.0276% (0.29 1.0 0.02 0.02) = 0.000% HA ALA 103 - HN ILE 19 21.77 +/- 2.42 0.170% * 0.0263% (0.27 1.0 0.02 0.02) = 0.000% HA LYS+ 55 - HN THR 96 21.79 +/- 2.95 0.196% * 0.0146% (0.15 1.0 0.02 0.02) = 0.000% HA ALA 103 - HN THR 96 21.50 +/- 2.01 0.169% * 0.0139% (0.14 1.0 0.02 0.02) = 0.000% HB THR 46 - HN THR 96 15.53 +/- 2.46 0.503% * 0.0028% (0.03 1.0 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 211 (1.89, 8.96, 124.53 ppm): 27 chemical-shift based assignments, quality = 0.925, support = 5.17, residual support = 34.2: HB3 GLN 16 - HN LEU 17 2.28 +/- 0.45 53.471% * 53.3627% (0.98 5.41 35.23) = 85.541% kept HG2 GLU- 18 - HN ILE 19 4.29 +/- 1.01 17.185% * 16.0748% (0.35 4.54 13.28) = 8.281% kept HG2 GLU- 18 - HN LEU 17 5.79 +/- 1.37 7.372% * 27.2982% (0.98 2.77 48.32) = 6.033% kept HB3 GLN 16 - HN ILE 19 7.90 +/- 1.12 1.723% * 1.6070% (0.35 0.45 0.02) = 0.083% HG2 GLU- 18 - HN THR 96 9.08 +/- 2.11 1.706% * 0.4028% (0.19 0.22 0.02) = 0.021% HG3 LYS+ 120 - HN LEU 17 16.58 +/- 7.80 2.757% * 0.1682% (0.83 0.02 0.02) = 0.014% HG2 PRO 112 - HN LEU 17 16.86 +/- 6.60 7.039% * 0.0497% (0.25 0.02 0.02) = 0.010% HB2 PRO 112 - HN LEU 17 17.26 +/- 6.73 2.195% * 0.1286% (0.64 0.02 0.02) = 0.008% HG3 LYS+ 120 - HN THR 96 19.36 +/- 7.24 1.650% * 0.0319% (0.16 0.02 0.02) = 0.002% HB3 CYS 123 - HN LEU 17 19.99 +/- 7.07 0.242% * 0.1682% (0.83 0.02 0.02) = 0.001% * HB3 GLN 16 - HN THR 96 11.22 +/- 2.52 1.086% * 0.0374% (0.19 0.02 0.02) = 0.001% HD3 LYS+ 63 - HN LEU 17 21.04 +/- 5.61 0.558% * 0.0502% (0.25 0.02 0.02) = 0.001% HG3 LYS+ 120 - HN ILE 19 17.56 +/- 5.42 0.344% * 0.0604% (0.30 0.02 0.02) = 0.001% HB3 ARG+ 53 - HN LEU 17 21.43 +/- 4.28 0.107% * 0.1383% (0.69 0.02 0.02) = 0.000% HB3 CYS 123 - HN ILE 19 20.33 +/- 5.32 0.215% * 0.0604% (0.30 0.02 0.02) = 0.000% HB2 PRO 112 - HN ILE 19 16.67 +/- 3.70 0.247% * 0.0462% (0.23 0.02 0.02) = 0.000% HB3 GLN 102 - HN LEU 17 22.92 +/- 3.16 0.092% * 0.0828% (0.41 0.02 0.02) = 0.000% HB2 PRO 112 - HN THR 96 18.26 +/- 4.77 0.299% * 0.0244% (0.12 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN ILE 19 18.63 +/- 2.66 0.132% * 0.0497% (0.25 0.02 0.02) = 0.000% HG2 PRO 112 - HN ILE 19 16.15 +/- 3.78 0.355% * 0.0178% (0.09 0.02 0.02) = 0.000% HB3 CYS 123 - HN THR 96 21.79 +/- 6.09 0.182% * 0.0319% (0.16 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN ILE 19 19.16 +/- 3.22 0.230% * 0.0180% (0.09 0.02 0.02) = 0.000% HB3 GLN 102 - HN ILE 19 19.62 +/- 1.60 0.113% * 0.0297% (0.15 0.02 0.02) = 0.000% HG2 PRO 112 - HN THR 96 17.61 +/- 4.73 0.337% * 0.0094% (0.05 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN THR 96 21.10 +/- 2.27 0.083% * 0.0262% (0.13 0.02 0.02) = 0.000% HB3 GLN 102 - HN THR 96 19.85 +/- 1.68 0.119% * 0.0157% (0.08 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN THR 96 21.99 +/- 4.12 0.163% * 0.0095% (0.05 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 212 (1.34, 8.96, 124.53 ppm): 18 chemical-shift based assignments, quality = 0.479, support = 6.42, residual support = 120.3: O HB3 LEU 17 - HN LEU 17 3.34 +/- 0.31 37.168% * 90.7266% (0.49 10.0 6.50 122.45) = 97.975% kept HB3 LEU 17 - HN ILE 19 5.94 +/- 1.08 9.061% * 3.5743% (0.17 1.0 2.19 1.94) = 0.941% kept HB3 LYS+ 20 - HN ILE 19 6.21 +/- 0.71 6.157% * 4.2126% (0.11 1.0 4.08 33.60) = 0.754% kept HB3 LYS+ 20 - HN THR 96 6.77 +/- 2.21 12.212% * 0.6919% (0.06 1.0 1.27 3.46) = 0.246% kept QB ALA 11 - HN LEU 17 8.28 +/- 2.24 9.039% * 0.1971% (0.28 1.0 0.08 0.02) = 0.052% QG2 THR 46 - HN ILE 19 8.29 +/- 1.78 3.622% * 0.0948% (0.08 1.0 0.13 0.02) = 0.010% QG2 THR 46 - HN LEU 17 10.94 +/- 3.30 4.952% * 0.0415% (0.22 1.0 0.02 0.02) = 0.006% HB3 LYS+ 20 - HN LEU 17 9.85 +/- 1.86 3.273% * 0.0575% (0.31 1.0 0.02 0.10) = 0.005% HG3 LYS+ 81 - HN LEU 17 16.82 +/- 6.59 0.808% * 0.1131% (0.61 1.0 0.02 0.02) = 0.003% QB ALA 11 - HN ILE 19 10.78 +/- 3.90 3.776% * 0.0186% (0.10 1.0 0.02 0.02) = 0.002% HB3 LEU 17 - HN THR 96 8.82 +/- 1.76 2.701% * 0.0172% (0.09 1.0 0.02 0.02) = 0.001% HG3 ARG+ 22 - HN LEU 17 16.54 +/- 2.23 0.383% * 0.1131% (0.61 1.0 0.02 0.02) = 0.001% HG3 LYS+ 81 - HN ILE 19 16.32 +/- 5.94 1.014% * 0.0406% (0.22 1.0 0.02 0.02) = 0.001% HG3 ARG+ 22 - HN ILE 19 12.55 +/- 1.58 0.854% * 0.0406% (0.22 1.0 0.02 0.19) = 0.001% HG3 ARG+ 22 - HN THR 96 11.18 +/- 2.76 1.474% * 0.0214% (0.11 1.0 0.02 0.11) = 0.001% HG3 LYS+ 81 - HN THR 96 17.70 +/- 5.97 0.959% * 0.0214% (0.11 1.0 0.02 0.02) = 0.001% QB ALA 11 - HN THR 96 13.20 +/- 4.23 1.620% * 0.0098% (0.05 1.0 0.02 0.02) = 0.000% QG2 THR 46 - HN THR 96 12.11 +/- 1.66 0.927% * 0.0079% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 213 (0.90, 8.97, 124.53 ppm): 30 chemical-shift based assignments, quality = 0.663, support = 0.564, residual support = 0.135: QG2 VAL 40 - HN ILE 19 8.80 +/- 2.63 7.002% * 24.2539% (0.45 0.79 0.18) = 35.419% kept QD1 LEU 67 - HN LEU 17 13.23 +/- 4.33 3.680% * 37.7819% (0.81 0.68 0.22) = 29.002% kept QG2 VAL 87 - HN LEU 17 12.35 +/- 4.17 5.851% * 19.7344% (0.86 0.34 0.02) = 24.081% kept QG2 VAL 40 - HN LEU 17 11.85 +/- 2.33 2.835% * 5.1381% (0.86 0.09 0.02) = 3.038% kept QD1 LEU 67 - HN ILE 19 12.55 +/- 3.02 3.081% * 2.8396% (0.42 0.10 0.02) = 1.825% kept QG1 VAL 47 - HN ILE 19 9.09 +/- 2.24 7.457% * 0.6034% (0.44 0.02 0.02) = 0.938% kept QG1 VAL 47 - HN LEU 17 12.35 +/- 2.84 3.536% * 1.1551% (0.84 0.02 0.02) = 0.852% kept HG12 ILE 68 - HN LEU 17 18.40 +/- 6.65 2.038% * 1.5922% (0.15 0.15 0.02) = 0.677% kept QG1 VAL 80 - HN LEU 17 12.89 +/- 4.23 3.080% * 1.0222% (0.75 0.02 0.02) = 0.657% kept QG2 VAL 87 - HN ILE 19 11.97 +/- 3.54 4.980% * 0.6142% (0.45 0.02 0.02) = 0.638% kept HG3 LYS+ 117 - HN LEU 17 17.05 +/- 9.06 2.226% * 1.0569% (0.77 0.02 0.02) = 0.491% kept QG1 VAL 80 - HN ILE 19 11.89 +/- 3.59 4.150% * 0.5340% (0.39 0.02 0.02) = 0.462% kept QG2 VAL 80 - HN LEU 17 12.83 +/- 4.85 4.682% * 0.3637% (0.27 0.02 0.02) = 0.355% kept HG3 LYS+ 117 - HN ILE 19 17.74 +/- 7.09 1.990% * 0.5521% (0.40 0.02 0.02) = 0.229% kept QG2 VAL 87 - HN THR 96 13.72 +/- 3.50 5.298% * 0.1611% (0.12 0.02 0.02) = 0.178% kept QG2 VAL 40 - HN THR 96 11.75 +/- 3.66 4.866% * 0.1611% (0.12 0.02 0.02) = 0.164% kept QG2 VAL 80 - HN ILE 19 11.85 +/- 4.29 3.757% * 0.1900% (0.14 0.02 0.02) = 0.149% kept HG3 LYS+ 117 - HN THR 96 20.10 +/- 8.79 4.909% * 0.1448% (0.11 0.02 0.02) = 0.148% kept QG1 VAL 47 - HN THR 96 11.85 +/- 3.34 4.079% * 0.1583% (0.12 0.02 0.02) = 0.135% kept QG2 VAL 125 - HN LEU 17 19.71 +/- 5.81 0.865% * 0.6200% (0.45 0.02 0.02) = 0.112% kept QD1 LEU 67 - HN THR 96 14.00 +/- 3.98 2.828% * 0.1527% (0.11 0.02 0.02) = 0.090% QG1 VAL 80 - HN THR 96 13.43 +/- 4.06 2.774% * 0.1401% (0.10 0.02 0.02) = 0.081% HG3 LYS+ 110 - HN LEU 17 21.60 +/- 6.42 1.358% * 0.2624% (0.19 0.02 0.02) = 0.074% HG12 ILE 68 - HN ILE 19 17.44 +/- 5.17 2.666% * 0.1078% (0.08 0.02 0.02) = 0.060% QG2 VAL 125 - HN ILE 19 20.08 +/- 3.68 0.622% * 0.3239% (0.24 0.02 0.02) = 0.042% QG2 VAL 80 - HN THR 96 13.40 +/- 4.39 3.998% * 0.0498% (0.04 0.02 0.02) = 0.042% HG3 LYS+ 110 - HN ILE 19 20.63 +/- 4.21 0.980% * 0.1371% (0.10 0.02 0.02) = 0.028% HG12 ILE 68 - HN THR 96 19.02 +/- 6.78 2.622% * 0.0283% (0.02 0.02 0.02) = 0.015% QG2 VAL 125 - HN THR 96 21.00 +/- 3.80 0.594% * 0.0849% (0.06 0.02 0.02) = 0.011% HG3 LYS+ 110 - HN THR 96 21.16 +/- 5.15 1.199% * 0.0359% (0.03 0.02 0.02) = 0.009% Distance limit 5.38 A violated in 4 structures by 0.67 A, kept. Peak 214 (1.60, 8.96, 124.53 ppm): 27 chemical-shift based assignments, quality = 0.631, support = 1.45, residual support = 1.45: HD3 LYS+ 32 - HN LEU 17 8.46 +/- 3.03 9.138% * 54.4454% (0.98 1.50 0.11) = 49.220% kept HB3 LYS+ 32 - HN ILE 19 5.78 +/- 1.60 18.635% * 12.9805% (0.20 1.72 3.09) = 23.931% kept HD3 LYS+ 32 - HN ILE 19 6.55 +/- 1.51 12.052% * 17.5088% (0.35 1.34 3.09) = 20.876% kept HB3 LYS+ 32 - HN LEU 17 7.80 +/- 2.82 9.682% * 4.5544% (0.57 0.22 0.11) = 4.362% kept HB ILE 68 - HN LEU 17 18.49 +/- 6.13 1.364% * 6.7434% (0.37 0.49 0.02) = 0.910% kept HG LEU 43 - HN ILE 19 7.67 +/- 1.80 9.474% * 0.0998% (0.13 0.02 0.02) = 0.094% HB VAL 122 - HN LEU 17 17.18 +/- 6.49 3.336% * 0.2780% (0.37 0.02 0.02) = 0.092% HG LEU 43 - HN LEU 17 11.90 +/- 2.46 2.354% * 0.2780% (0.37 0.02 0.02) = 0.065% HG3 LYS+ 78 - HN LEU 17 15.97 +/- 5.12 1.296% * 0.4791% (0.65 0.02 0.02) = 0.061% HG2 LYS+ 110 - HN LEU 17 21.84 +/- 6.30 0.819% * 0.7006% (0.94 0.02 0.02) = 0.057% HG12 ILE 101 - HN LEU 17 18.35 +/- 4.01 1.758% * 0.2526% (0.34 0.02 0.02) = 0.044% HD3 LYS+ 32 - HN THR 96 11.39 +/- 2.11 2.415% * 0.1376% (0.19 0.02 0.02) = 0.033% HB3 LYS+ 32 - HN THR 96 10.52 +/- 2.08 4.052% * 0.0795% (0.11 0.02 0.02) = 0.032% HG LEU 23 - HN LEU 17 17.24 +/- 2.82 1.411% * 0.2059% (0.28 0.02 0.02) = 0.029% HG2 LYS+ 110 - HN ILE 19 20.75 +/- 4.29 1.086% * 0.2515% (0.34 0.02 0.02) = 0.027% HG3 LYS+ 78 - HN ILE 19 15.95 +/- 3.92 1.314% * 0.1720% (0.23 0.02 0.02) = 0.022% HG3 LYS+ 78 - HN THR 96 17.39 +/- 4.58 2.273% * 0.0908% (0.12 0.02 0.02) = 0.020% HB ILE 68 - HN ILE 19 17.45 +/- 5.04 2.058% * 0.0998% (0.13 0.02 0.02) = 0.020% HG LEU 43 - HN THR 96 11.90 +/- 2.83 3.685% * 0.0527% (0.07 0.02 0.02) = 0.019% HG12 ILE 101 - HN ILE 19 15.09 +/- 2.42 2.002% * 0.0907% (0.12 0.02 0.02) = 0.018% HG2 LYS+ 110 - HN THR 96 21.40 +/- 5.39 1.319% * 0.1328% (0.18 0.02 0.02) = 0.017% HB VAL 122 - HN ILE 19 17.19 +/- 4.06 1.257% * 0.0998% (0.13 0.02 0.02) = 0.012% HG LEU 23 - HN ILE 19 13.58 +/- 1.04 1.584% * 0.0739% (0.10 0.02 0.02) = 0.012% HB ILE 68 - HN THR 96 19.13 +/- 6.51 1.829% * 0.0527% (0.07 0.02 0.02) = 0.010% HG12 ILE 101 - HN THR 96 14.92 +/- 2.28 1.467% * 0.0479% (0.06 0.02 0.02) = 0.007% HG LEU 23 - HN THR 96 14.22 +/- 1.57 1.475% * 0.0390% (0.05 0.02 0.02) = 0.006% HB VAL 122 - HN THR 96 18.53 +/- 4.84 0.866% * 0.0527% (0.07 0.02 0.02) = 0.005% Reference assignment not found: HB3 LEU 17 - HN THR 96 Distance limit 5.09 A violated in 2 structures by 0.29 A, kept. Peak 215 (0.93, 8.58, 124.50 ppm): 14 chemical-shift based assignments, quality = 0.544, support = 3.79, residual support = 27.5: * QG2 VAL 73 - HN VAL 73 2.36 +/- 0.52 65.025% * 58.5561% (0.48 4.21 29.65) = 86.509% kept HG12 ILE 68 - HN VAL 73 5.05 +/- 1.71 18.607% * 29.9790% (0.98 1.07 14.22) = 12.674% kept QD1 LEU 67 - HN VAL 73 6.76 +/- 1.20 4.276% * 7.2986% (0.22 1.15 0.02) = 0.709% kept QD1 LEU 17 - HN VAL 73 13.98 +/- 5.97 2.220% * 0.5406% (0.94 0.02 0.17) = 0.027% QG2 VAL 80 - HN VAL 73 11.48 +/- 2.78 2.038% * 0.4957% (0.86 0.02 0.02) = 0.023% HB2 ARG+ 84 - HN VAL 73 13.05 +/- 3.94 1.405% * 0.5602% (0.98 0.02 0.02) = 0.018% QG2 VAL 105 - HN VAL 73 16.28 +/- 5.35 0.808% * 0.5515% (0.96 0.02 0.02) = 0.010% HG3 LYS+ 110 - HN VAL 73 16.66 +/- 6.50 0.599% * 0.5406% (0.94 0.02 0.02) = 0.007% QG1 VAL 105 - HN VAL 73 16.94 +/- 5.42 0.533% * 0.5276% (0.92 0.02 0.02) = 0.006% QG2 VAL 62 - HN VAL 73 14.20 +/- 2.88 0.725% * 0.3466% (0.60 0.02 0.02) = 0.006% QG2 ILE 29 - HN VAL 73 13.96 +/- 3.21 0.608% * 0.2562% (0.45 0.02 0.02) = 0.004% QG2 VAL 99 - HN VAL 73 14.12 +/- 3.14 1.608% * 0.0882% (0.15 0.02 0.02) = 0.003% HG3 LYS+ 117 - HN VAL 73 14.71 +/- 3.16 0.650% * 0.1589% (0.28 0.02 0.02) = 0.002% QG1 VAL 47 - HN VAL 73 14.60 +/- 3.01 0.895% * 0.1001% (0.17 0.02 0.02) = 0.002% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 216 (4.57, 8.58, 124.50 ppm): 5 chemical-shift based assignments, quality = 0.644, support = 4.71, residual support = 21.5: * O HA LYS+ 72 - HN VAL 73 2.39 +/- 0.12 96.248% * 99.6641% (0.64 10.0 4.71 21.50) = 99.996% kept HA LYS+ 78 - HN VAL 73 12.34 +/- 2.54 1.566% * 0.1537% (0.99 1.0 0.02 0.02) = 0.003% HA LEU 17 - HN VAL 73 16.91 +/- 7.29 1.642% * 0.0526% (0.34 1.0 0.02 0.17) = 0.001% HA LYS+ 55 - HN VAL 73 21.60 +/- 5.71 0.308% * 0.1058% (0.68 1.0 0.02 0.02) = 0.000% HA ASP- 25 - HN VAL 73 22.07 +/- 5.66 0.236% * 0.0238% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 217 (8.58, 8.58, 124.50 ppm): 1 diagonal assignment: * HN VAL 73 - HN VAL 73 (0.99) kept Peak 218 (1.95, 8.58, 124.50 ppm): 14 chemical-shift based assignments, quality = 0.249, support = 3.29, residual support = 29.4: * O HB VAL 73 - HN VAL 73 2.87 +/- 0.57 65.881% * 90.1083% (0.25 10.0 3.30 29.65) = 99.290% kept HG2 PRO 112 - HN VAL 73 11.11 +/- 5.44 4.952% * 7.1410% (0.38 1.0 1.03 0.63) = 0.591% kept HB3 GLU- 109 - HN VAL 73 16.79 +/- 6.94 13.170% * 0.2338% (0.64 1.0 0.02 0.02) = 0.051% HB2 GLU- 75 - HN VAL 73 8.70 +/- 1.35 4.170% * 0.3487% (0.96 1.0 0.02 0.02) = 0.024% HG3 PRO 31 - HN VAL 73 18.89 +/- 5.89 2.319% * 0.3582% (0.99 1.0 0.02 0.02) = 0.014% HB VAL 13 - HN VAL 73 21.25 +/- 8.34 1.772% * 0.2762% (0.76 1.0 0.02 0.02) = 0.008% HG3 PRO 116 - HN VAL 73 14.64 +/- 3.77 0.871% * 0.2894% (0.80 1.0 0.02 0.02) = 0.004% HB3 GLU- 56 - HN VAL 73 20.91 +/- 7.52 3.428% * 0.0715% (0.20 1.0 0.02 0.02) = 0.004% HB2 PRO 116 - HN VAL 73 14.60 +/- 3.81 0.909% * 0.2624% (0.72 1.0 0.02 0.02) = 0.004% HB3 LYS+ 55 - HN VAL 73 20.19 +/- 4.81 0.479% * 0.3606% (0.99 1.0 0.02 0.02) = 0.003% HB2 GLU- 10 - HN VAL 73 21.31 +/- 7.57 0.611% * 0.2624% (0.72 1.0 0.02 0.02) = 0.003% HB ILE 29 - HN VAL 73 16.92 +/- 3.71 0.552% * 0.1356% (0.37 1.0 0.02 0.02) = 0.001% HB2 LEU 23 - HN VAL 73 19.30 +/- 4.34 0.453% * 0.0805% (0.22 1.0 0.02 0.02) = 0.001% HG3 PRO 104 - HN VAL 73 19.93 +/- 4.77 0.435% * 0.0715% (0.20 1.0 0.02 0.02) = 0.001% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 219 (1.82, 8.58, 124.50 ppm): 12 chemical-shift based assignments, quality = 0.689, support = 4.34, residual support = 21.4: * HD3 LYS+ 72 - HN VAL 73 4.18 +/- 1.10 27.921% * 76.7506% (0.86 4.05 21.50) = 74.563% kept HB3 LYS+ 72 - HN VAL 73 3.52 +/- 0.50 35.636% * 20.1340% (0.17 5.27 21.50) = 24.965% kept HB2 LYS+ 66 - HN VAL 73 10.11 +/- 2.64 5.716% * 1.0109% (0.48 0.10 0.02) = 0.201% kept HB2 GLU- 109 - HN VAL 73 17.38 +/- 7.23 9.954% * 0.3337% (0.76 0.02 0.02) = 0.116% kept HB3 ARG+ 84 - HN VAL 73 13.29 +/- 3.96 7.552% * 0.2298% (0.52 0.02 0.02) = 0.060% HB2 PRO 59 - HN VAL 73 17.07 +/- 7.24 3.048% * 0.3648% (0.83 0.02 0.02) = 0.039% HG3 LYS+ 108 - HN VAL 73 17.53 +/- 6.02 1.647% * 0.4215% (0.96 0.02 0.02) = 0.024% HB3 LYS+ 60 - HN VAL 73 17.21 +/- 6.23 3.876% * 0.0864% (0.20 0.02 0.02) = 0.012% HD3 LYS+ 117 - HN VAL 73 15.38 +/- 3.17 0.583% * 0.4281% (0.98 0.02 0.02) = 0.009% HB3 LYS+ 63 - HN VAL 73 16.42 +/- 4.32 2.515% * 0.0864% (0.20 0.02 0.02) = 0.008% HB3 LYS+ 108 - HN VAL 73 17.36 +/- 6.18 0.947% * 0.0864% (0.20 0.02 0.02) = 0.003% HB2 PRO 104 - HN VAL 73 20.07 +/- 5.21 0.606% * 0.0674% (0.15 0.02 0.02) = 0.001% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 220 (4.17, 8.58, 124.50 ppm): 6 chemical-shift based assignments, quality = 0.76, support = 4.24, residual support = 29.7: * O HA VAL 73 - HN VAL 73 2.89 +/- 0.04 93.858% * 99.5176% (0.76 10.0 4.24 29.65) = 99.994% kept HB THR 106 - HN VAL 73 19.34 +/- 6.98 2.022% * 0.1232% (0.94 1.0 0.02 0.02) = 0.003% HA VAL 105 - HN VAL 73 19.52 +/- 6.49 1.244% * 0.1232% (0.94 1.0 0.02 0.02) = 0.002% HA VAL 87 - HN VAL 73 18.75 +/- 4.67 1.287% * 0.0790% (0.60 1.0 0.02 0.02) = 0.001% HB3 SER 49 - HN VAL 73 18.79 +/- 3.85 0.528% * 0.1246% (0.95 1.0 0.02 0.02) = 0.001% HB2 SER 88 - HN VAL 73 18.70 +/- 5.94 1.060% * 0.0325% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 221 (1.53, 8.58, 124.50 ppm): 5 chemical-shift based assignments, quality = 0.463, support = 4.92, residual support = 21.5: HB2 LYS+ 72 - HN VAL 73 3.44 +/- 0.74 53.742% * 45.0906% (0.41 5.05 21.50) = 52.554% kept * HG3 LYS+ 72 - HN VAL 73 4.19 +/- 0.95 40.077% * 54.5684% (0.52 4.77 21.50) = 47.429% kept HD3 LYS+ 108 - HN VAL 73 18.28 +/- 5.78 3.595% * 0.1341% (0.31 0.02 0.02) = 0.010% QG2 THR 24 - HN VAL 73 18.10 +/- 5.03 1.543% * 0.1208% (0.28 0.02 0.02) = 0.004% HG13 ILE 29 - HN VAL 73 17.04 +/- 4.46 1.042% * 0.0860% (0.20 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 222 (4.72, 8.58, 124.50 ppm): 6 chemical-shift based assignments, quality = 0.812, support = 0.02, residual support = 0.02: HA THR 39 - HN VAL 73 15.65 +/- 4.34 20.501% * 19.3196% (0.89 0.02 0.02) = 23.936% kept HA2 GLY 30 - HN VAL 73 17.07 +/- 4.38 16.334% * 20.3779% (0.94 0.02 0.02) = 20.115% kept HA THR 61 - HN VAL 73 17.25 +/- 4.36 18.636% * 16.4631% (0.76 0.02 0.02) = 18.541% kept HA LYS+ 20 - HN VAL 73 16.85 +/- 3.94 12.697% * 21.1155% (0.98 0.02 0.02) = 16.202% kept HA GLN 16 - HN VAL 73 18.54 +/- 7.83 19.074% * 9.6580% (0.45 0.02 0.02) = 11.133% kept HA VAL 99 - HN VAL 73 17.92 +/- 4.09 12.758% * 13.0659% (0.60 0.02 0.02) = 10.073% kept Distance limit 5.50 A violated in 18 structures by 4.93 A, eliminated. Peak unassigned. Peak 225 (8.73, 8.74, 124.39 ppm): 1 diagonal assignment: * HN GLU- 56 - HN GLU- 56 (0.87) kept Peak 226 (4.51, 8.74, 124.39 ppm): 6 chemical-shift based assignments, quality = 0.73, support = 0.02, residual support = 0.02: HB THR 46 - HN GLU- 56 12.88 +/- 4.52 29.455% * 26.4985% (0.87 0.02 0.02) = 42.646% kept HB THR 79 - HN GLU- 56 19.08 +/- 7.69 13.882% * 27.3967% (0.90 0.02 0.02) = 20.780% kept HA SER 77 - HN GLU- 56 19.29 +/- 6.91 15.035% * 17.2951% (0.57 0.02 0.02) = 14.208% kept HA CYS 123 - HN GLU- 56 22.96 +/- 6.98 14.102% * 17.2951% (0.57 0.02 0.02) = 13.326% kept HA ALA 103 - HN GLU- 56 18.13 +/- 3.87 17.110% * 6.8011% (0.22 0.02 0.02) = 6.358% kept HA LYS+ 32 - HN GLU- 56 19.84 +/- 3.91 10.417% * 4.7135% (0.15 0.02 0.02) = 2.683% kept Reference assignment not found: HA LYS+ 55 - HN GLU- 56 Distance limit 4.08 A violated in 19 structures by 5.54 A, eliminated. Peak unassigned. Peak 227 (1.96, 8.74, 124.39 ppm): 12 chemical-shift based assignments, quality = 0.645, support = 2.84, residual support = 9.45: * HB3 LYS+ 55 - HN GLU- 56 3.20 +/- 0.74 65.187% * 82.4264% (0.65 2.87 9.56) = 98.820% kept HG3 PRO 116 - HN GLU- 56 22.70 +/- 7.30 7.221% * 3.7554% (0.94 0.09 0.02) = 0.499% kept HG2 PRO 112 - HN GLU- 56 18.76 +/- 5.31 2.834% * 9.1395% (0.43 0.48 0.02) = 0.476% kept HB2 GLU- 75 - HN GLU- 56 18.56 +/- 6.05 10.770% * 0.3980% (0.45 0.02 0.02) = 0.079% HG3 PRO 31 - HN GLU- 56 17.41 +/- 4.64 5.061% * 0.6098% (0.69 0.02 0.02) = 0.057% HB VAL 73 - HN GLU- 56 19.60 +/- 5.91 2.723% * 0.7109% (0.80 0.02 0.02) = 0.036% HB2 PRO 116 - HN GLU- 56 22.81 +/- 7.46 4.492% * 0.1757% (0.20 0.02 0.02) = 0.015% HG3 PRO 104 - HN GLU- 56 19.16 +/- 3.99 0.545% * 0.6447% (0.73 0.02 0.02) = 0.006% HB3 GLU- 109 - HN GLU- 56 22.99 +/- 4.48 0.378% * 0.8858% (1.00 0.02 0.02) = 0.006% HB VAL 13 - HN GLU- 56 26.39 +/- 5.01 0.256% * 0.8568% (0.96 0.02 0.02) = 0.004% HB2 LYS+ 108 - HN GLU- 56 22.63 +/- 4.27 0.294% * 0.2214% (0.25 0.02 0.02) = 0.001% HB2 GLU- 10 - HN GLU- 56 26.10 +/- 5.96 0.240% * 0.1757% (0.20 0.02 0.02) = 0.001% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 228 (2.32, 8.74, 124.39 ppm): 7 chemical-shift based assignments, quality = 0.606, support = 0.964, residual support = 1.03: HA1 GLY 58 - HN GLU- 56 6.46 +/- 0.85 54.223% * 54.7480% (0.58 1.03 1.15) = 89.712% kept HG2 PRO 112 - HN GLU- 56 18.76 +/- 5.31 7.570% * 39.1711% (0.88 0.48 0.02) = 8.961% kept HB2 TYR 83 - HN GLU- 56 18.67 +/- 5.80 11.440% * 1.7060% (0.92 0.02 0.02) = 0.590% kept HB3 PRO 86 - HN GLU- 56 22.79 +/- 6.22 6.050% * 1.5436% (0.83 0.02 0.02) = 0.282% kept HB3 PRO 35 - HN GLU- 56 23.20 +/- 5.02 3.341% * 1.8351% (0.99 0.02 0.02) = 0.185% kept HB3 PRO 116 - HN GLU- 56 22.69 +/- 7.65 9.619% * 0.6304% (0.34 0.02 0.02) = 0.183% kept HB2 PRO 86 - HN GLU- 56 23.42 +/- 6.51 7.756% * 0.3657% (0.20 0.02 0.02) = 0.086% Distance limit 5.01 A violated in 7 structures by 1.29 A, kept. Peak 229 (2.11, 8.74, 124.39 ppm): 16 chemical-shift based assignments, quality = 0.526, support = 0.717, residual support = 0.497: HA1 GLY 58 - HN GLU- 56 6.46 +/- 0.85 30.093% * 12.6085% (0.21 1.03 1.15) = 42.175% kept HG2 PRO 112 - HN GLU- 56 18.76 +/- 5.31 6.353% * 23.7254% (0.86 0.48 0.02) = 16.754% kept HG2 GLU- 64 - HN GLU- 56 14.06 +/- 3.73 4.608% * 27.7298% (0.48 1.01 0.02) = 14.204% kept HG3 GLU- 64 - HN GLU- 56 13.46 +/- 3.58 6.039% * 18.0053% (0.85 0.37 0.02) = 12.086% kept HB3 GLU- 75 - HN GLU- 56 18.29 +/- 5.94 8.320% * 7.0538% (0.96 0.13 0.02) = 6.524% kept HB VAL 65 - HN GLU- 56 15.29 +/- 5.59 10.748% * 4.8697% (0.73 0.12 0.02) = 5.818% kept HB3 LEU 43 - HN GLU- 56 14.69 +/- 3.47 7.203% * 1.1410% (1.00 0.02 0.02) = 0.914% kept HG2 GLU- 45 - HN GLU- 56 13.25 +/- 4.29 11.767% * 0.6017% (0.53 0.02 0.02) = 0.787% kept HB2 ASP- 28 - HN GLU- 56 15.48 +/- 3.63 5.372% * 0.2852% (0.25 0.02 0.02) = 0.170% kept HB VAL 125 - HN GLU- 56 26.78 +/- 7.15 2.984% * 0.4292% (0.37 0.02 0.02) = 0.142% kept HB VAL 87 - HN GLU- 56 24.16 +/- 5.88 0.903% * 1.0818% (0.94 0.02 0.02) = 0.109% kept HB2 MET 118 - HN GLU- 56 23.06 +/- 6.85 1.581% * 0.6017% (0.53 0.02 0.02) = 0.106% kept HB VAL 105 - HN GLU- 56 21.66 +/- 4.64 1.039% * 0.8304% (0.73 0.02 0.02) = 0.096% HB3 PRO 35 - HN GLU- 56 23.20 +/- 5.02 1.080% * 0.3986% (0.35 0.02 0.02) = 0.048% HB2 LYS+ 110 - HN GLU- 56 22.73 +/- 4.69 1.048% * 0.3530% (0.31 0.02 0.02) = 0.041% HD3 LYS+ 110 - HN GLU- 56 23.91 +/- 5.03 0.863% * 0.2852% (0.25 0.02 0.02) = 0.027% Reference assignment not found: HG3 GLU- 56 - HN GLU- 56 Distance limit 5.06 A violated in 2 structures by 0.73 A, kept. Peak 230 (4.25, 8.74, 124.39 ppm): 24 chemical-shift based assignments, quality = 0.99, support = 1.82, residual support = 2.04: * O HA GLU- 56 - HN GLU- 56 2.53 +/- 0.28 51.582% * 89.7282% (1.00 10.0 1.83 2.07) = 98.531% kept HA GLU- 54 - HN GLU- 56 5.12 +/- 1.17 10.990% * 4.4474% (0.57 1.0 1.59 0.02) = 1.041% kept HD3 PRO 59 - HN GLU- 56 7.82 +/- 1.79 5.888% * 1.6567% (0.45 1.0 0.75 0.02) = 0.208% kept HA PRO 59 - HN GLU- 56 9.10 +/- 1.80 2.907% * 3.0866% (0.83 1.0 0.75 0.02) = 0.191% kept HA PRO 52 - HN GLU- 56 5.83 +/- 2.18 10.181% * 0.0442% (0.45 1.0 0.02 0.02) = 0.010% HA GLU- 64 - HN GLU- 56 13.78 +/- 4.44 3.443% * 0.0823% (0.83 1.0 0.02 0.02) = 0.006% HA ALA 42 - HN GLU- 56 14.99 +/- 5.65 6.484% * 0.0370% (0.37 1.0 0.02 0.02) = 0.005% HA VAL 65 - HN GLU- 56 14.87 +/- 4.61 1.475% * 0.0518% (0.53 1.0 0.02 0.02) = 0.002% HA GLU- 75 - HN GLU- 56 18.83 +/- 5.79 0.771% * 0.0855% (0.87 1.0 0.02 0.02) = 0.001% HA ASN 119 - HN GLU- 56 21.48 +/- 6.49 0.594% * 0.0985% (1.00 1.0 0.02 0.02) = 0.001% HA ASN 76 - HN GLU- 56 19.63 +/- 6.25 0.535% * 0.0983% (1.00 1.0 0.02 0.02) = 0.001% HA SER 49 - HN GLU- 56 10.75 +/- 2.15 1.401% * 0.0304% (0.31 1.0 0.02 0.02) = 0.001% HA VAL 122 - HN GLU- 56 20.65 +/- 6.54 1.264% * 0.0246% (0.25 1.0 0.02 0.02) = 0.001% HA ARG+ 84 - HN GLU- 56 19.29 +/- 5.04 0.450% * 0.0442% (0.45 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN GLU- 56 11.94 +/- 2.09 0.687% * 0.0287% (0.29 1.0 0.02 0.02) = 0.000% HA SER 85 - HN GLU- 56 20.56 +/- 5.61 0.339% * 0.0442% (0.45 1.0 0.02 0.02) = 0.000% HA GLU- 107 - HN GLU- 56 23.37 +/- 4.63 0.133% * 0.0985% (1.00 1.0 0.02 0.02) = 0.000% HA ALA 11 - HN GLU- 56 26.70 +/- 5.63 0.132% * 0.0966% (0.98 1.0 0.02 0.02) = 0.000% HA GLU- 10 - HN GLU- 56 26.26 +/- 6.12 0.139% * 0.0558% (0.57 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN GLU- 56 22.47 +/- 4.15 0.115% * 0.0558% (0.57 1.0 0.02 0.02) = 0.000% HA VAL 94 - HN GLU- 56 22.32 +/- 3.12 0.114% * 0.0405% (0.41 1.0 0.02 0.02) = 0.000% HA GLU- 18 - HN GLU- 56 20.68 +/- 3.07 0.139% * 0.0274% (0.28 1.0 0.02 0.02) = 0.000% HA GLU- 109 - HN GLU- 56 22.69 +/- 4.44 0.128% * 0.0173% (0.17 1.0 0.02 0.02) = 0.000% HA LEU 90 - HN GLU- 56 23.70 +/- 5.10 0.112% * 0.0195% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 231 (7.81, 8.74, 124.39 ppm): 5 chemical-shift based assignments, quality = 0.99, support = 2.31, residual support = 9.56: * T HN LYS+ 55 - HN GLU- 56 3.16 +/- 0.90 87.488% * 99.4258% (0.99 10.00 2.31 9.56) = 99.979% kept T HN LYS+ 63 - HN GLU- 56 12.82 +/- 2.97 3.690% * 0.4124% (0.41 10.00 0.02 0.02) = 0.017% HN THR 46 - HN GLU- 56 12.63 +/- 3.96 7.151% * 0.0342% (0.34 1.00 0.02 0.02) = 0.003% HN ALA 93 - HN GLU- 56 24.22 +/- 3.91 0.578% * 0.0900% (0.90 1.00 0.02 0.02) = 0.001% HN VAL 87 - HN GLU- 56 23.03 +/- 5.42 1.093% * 0.0376% (0.37 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 232 (1.31, 8.74, 124.39 ppm): 5 chemical-shift based assignments, quality = 0.725, support = 2.19, residual support = 9.54: * HB2 LYS+ 55 - HN GLU- 56 3.20 +/- 0.97 78.318% * 97.3053% (0.73 2.20 9.56) = 99.755% kept QG2 THR 46 - HN GLU- 56 10.68 +/- 3.84 16.662% * 0.9315% (0.76 0.02 0.02) = 0.203% kept QB ALA 103 - HN GLU- 56 14.88 +/- 3.05 1.935% * 1.1530% (0.94 0.02 0.02) = 0.029% HG13 ILE 101 - HN GLU- 56 14.96 +/- 3.35 1.844% * 0.3389% (0.28 0.02 0.02) = 0.008% HG2 LYS+ 81 - HN GLU- 56 20.58 +/- 7.76 1.242% * 0.2714% (0.22 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 233 (1.54, 7.73, 124.20 ppm): 9 chemical-shift based assignments, quality = 0.686, support = 3.63, residual support = 17.0: O QB ALA 42 - HN ALA 42 2.18 +/- 0.10 92.756% * 99.3428% (0.69 10.0 3.63 16.96) = 99.994% kept HG13 ILE 29 - HN ALA 42 12.48 +/- 2.71 0.932% * 0.1255% (0.87 1.0 0.02 0.02) = 0.001% HB3 LEU 90 - HN ALA 42 14.44 +/- 4.34 0.849% * 0.1105% (0.76 1.0 0.02 0.02) = 0.001% HG12 ILE 29 - HN ALA 42 12.04 +/- 2.30 0.794% * 0.0993% (0.69 1.0 0.02 0.02) = 0.001% HB ILE 19 - HN ALA 42 9.58 +/- 2.24 1.746% * 0.0361% (0.25 1.0 0.02 0.02) = 0.001% HG LEU 17 - HN ALA 42 12.23 +/- 2.79 1.366% * 0.0402% (0.28 1.0 0.02 0.02) = 0.001% QG2 THR 24 - HN ALA 42 15.85 +/- 2.76 0.360% * 0.1368% (0.94 1.0 0.02 0.02) = 0.001% HD3 LYS+ 81 - HN ALA 42 17.19 +/- 5.91 0.799% * 0.0595% (0.41 1.0 0.02 0.02) = 0.001% HD3 LYS+ 60 - HN ALA 42 15.62 +/- 2.58 0.398% * 0.0493% (0.34 1.0 0.02 0.02) = 0.000% Reference assignment not found: HG LEU 43 - HN ALA 42 Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 234 (7.72, 7.73, 124.20 ppm): 1 diagonal assignment: * HN ALA 42 - HN ALA 42 (0.92) kept Peak 235 (3.81, 7.73, 124.20 ppm): 5 chemical-shift based assignments, quality = 0.998, support = 1.83, residual support = 13.9: * HB3 SER 41 - HN ALA 42 3.18 +/- 0.35 81.645% * 96.8394% (1.00 1.84 13.90) = 99.813% kept HD3 PRO 86 - HN ALA 42 13.44 +/- 6.57 9.778% * 0.8439% (0.80 0.02 0.02) = 0.104% kept HD3 PRO 116 - HN ALA 42 17.41 +/- 6.35 5.838% * 0.7653% (0.73 0.02 0.02) = 0.056% HD3 PRO 112 - HN ALA 42 16.63 +/- 4.40 1.285% * 0.9969% (0.94 0.02 0.02) = 0.016% HA2 GLY 92 - HN ALA 42 15.26 +/- 3.54 1.453% * 0.5545% (0.53 0.02 0.02) = 0.010% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 236 (4.22, 7.73, 124.20 ppm): 11 chemical-shift based assignments, quality = 0.725, support = 3.25, residual support = 17.0: * O HA ALA 42 - HN ALA 42 2.88 +/- 0.07 86.642% * 99.1017% (0.73 10.0 3.25 16.96) = 99.986% kept HA GLU- 18 - HN ALA 42 11.63 +/- 2.87 3.379% * 0.1140% (0.83 1.0 0.02 0.02) = 0.004% HA SER 49 - HN ALA 42 12.12 +/- 1.80 1.536% * 0.1093% (0.80 1.0 0.02 0.02) = 0.002% HA GLU- 109 - HN ALA 42 20.36 +/- 5.49 1.083% * 0.1291% (0.94 1.0 0.02 0.02) = 0.002% HB3 SER 49 - HN ALA 42 12.94 +/- 1.89 1.239% * 0.0760% (0.56 1.0 0.02 0.02) = 0.001% HA ASP- 82 - HN ALA 42 15.54 +/- 4.64 1.097% * 0.0828% (0.61 1.0 0.02 0.02) = 0.001% HA GLU- 54 - HN ALA 42 16.86 +/- 5.27 1.207% * 0.0718% (0.53 1.0 0.02 0.02) = 0.001% HA PRO 59 - HN ALA 42 14.95 +/- 3.76 1.800% * 0.0379% (0.28 1.0 0.02 0.02) = 0.001% HA LYS+ 108 - HN ALA 42 20.95 +/- 5.47 0.840% * 0.0718% (0.53 1.0 0.02 0.02) = 0.001% HA GLU- 12 - HN ALA 42 19.14 +/- 3.48 0.423% * 0.1338% (0.98 1.0 0.02 0.02) = 0.001% HA GLU- 10 - HN ALA 42 18.23 +/- 5.20 0.754% * 0.0718% (0.53 1.0 0.02 0.02) = 0.001% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 237 (8.16, 7.73, 124.20 ppm): 4 chemical-shift based assignments, quality = 0.997, support = 3.0, residual support = 13.9: * T HN SER 41 - HN ALA 42 2.35 +/- 0.22 94.385% * 99.8899% (1.00 10.00 3.00 13.90) = 99.998% kept HN ASN 119 - HN ALA 42 16.41 +/- 6.34 3.963% * 0.0278% (0.28 1.00 0.02 0.02) = 0.001% HN SER 77 - HN ALA 42 14.66 +/- 4.23 0.910% * 0.0648% (0.65 1.00 0.02 0.02) = 0.001% HN ALA 33 - HN ALA 42 12.82 +/- 1.67 0.742% * 0.0175% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 238 (1.38, 7.73, 124.20 ppm): 13 chemical-shift based assignments, quality = 0.936, support = 2.23, residual support = 12.8: QG2 THR 39 - HN ALA 42 3.94 +/- 1.06 48.083% * 93.4024% (0.94 2.26 12.96) = 98.827% kept QB ALA 37 - HN ALA 42 7.17 +/- 1.98 21.408% * 1.8947% (0.22 0.19 0.02) = 0.893% kept HG13 ILE 68 - HN ALA 42 15.22 +/- 4.59 4.419% * 0.8755% (1.00 0.02 0.02) = 0.085% HG2 LYS+ 78 - HN ALA 42 15.97 +/- 5.55 2.382% * 0.7011% (0.80 0.02 0.02) = 0.037% HB3 LEU 17 - HN ALA 42 12.72 +/- 3.24 4.954% * 0.2434% (0.28 0.02 0.02) = 0.027% QB ALA 93 - HN ALA 42 12.73 +/- 2.45 3.023% * 0.3599% (0.41 0.02 0.02) = 0.024% HD3 LYS+ 20 - HN ALA 42 13.73 +/- 1.76 1.602% * 0.6691% (0.76 0.02 0.02) = 0.024% HG3 LYS+ 81 - HN ALA 42 15.78 +/- 6.23 5.985% * 0.1733% (0.20 0.02 0.02) = 0.023% HB3 LYS+ 20 - HN ALA 42 12.84 +/- 1.87 2.064% * 0.3925% (0.45 0.02 0.02) = 0.018% QB ALA 11 - HN ALA 42 15.88 +/- 3.67 1.418% * 0.4262% (0.49 0.02 0.02) = 0.013% HG LEU 67 - HN ALA 42 14.10 +/- 3.06 1.794% * 0.3286% (0.37 0.02 0.02) = 0.013% HG13 ILE 100 - HN ALA 42 17.18 +/- 3.76 1.525% * 0.3599% (0.41 0.02 0.02) = 0.012% HG3 ARG+ 22 - HN ALA 42 15.87 +/- 2.82 1.344% * 0.1733% (0.20 0.02 0.02) = 0.005% Distance limit 5.14 A violated in 0 structures by 0.01 A, kept. Peak 239 (7.97, 7.73, 124.20 ppm): 3 chemical-shift based assignments, quality = 0.8, support = 4.46, residual support = 21.8: * T HN LEU 43 - HN ALA 42 2.44 +/- 0.20 99.094% * 99.9194% (0.80 10.00 4.46 21.84) = 100.000% kept HN LYS+ 72 - HN ALA 42 17.75 +/- 4.52 0.764% * 0.0559% (0.45 1.00 0.02 0.02) = 0.000% HN MET 126 - HN ALA 42 24.65 +/- 4.61 0.142% * 0.0247% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 240 (8.58, 7.73, 124.20 ppm): 4 chemical-shift based assignments, quality = 0.99, support = 2.77, residual support = 13.0: * T HN THR 39 - HN ALA 42 4.02 +/- 0.79 69.583% * 99.7519% (0.99 10.00 2.77 12.96) = 99.961% kept HN VAL 80 - HN ALA 42 12.79 +/- 6.45 20.975% * 0.1004% (1.00 1.00 0.02 0.02) = 0.030% HN VAL 73 - HN ALA 42 16.33 +/- 4.34 3.259% * 0.0986% (0.98 1.00 0.02 0.02) = 0.005% HN LYS+ 20 - HN ALA 42 11.08 +/- 2.22 6.183% * 0.0490% (0.49 1.00 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 241 (8.45, 8.47, 124.23 ppm): 2 diagonal assignments: * HN GLU- 107 - HN GLU- 107 (0.80) kept HN GLU- 18 - HN GLU- 18 (0.07) kept Peak 242 (4.29, 8.47, 124.23 ppm): 48 chemical-shift based assignments, quality = 0.97, support = 1.35, residual support = 5.09: * O HA THR 106 - HN GLU- 107 2.27 +/- 0.08 42.776% * 90.4725% (0.99 10.0 1.33 4.78) = 97.885% kept HA VAL 94 - HN GLU- 18 5.26 +/- 2.34 12.661% * 4.3842% (0.20 1.0 3.21 29.50) = 1.404% kept HA LEU 90 - HN GLU- 18 10.13 +/- 3.55 9.299% * 2.4840% (0.30 1.0 1.20 0.02) = 0.584% kept HA ALA 93 - HN GLU- 18 6.63 +/- 2.36 7.431% * 0.4974% (0.12 1.0 0.62 0.14) = 0.093% HA LEU 90 - HN GLU- 10 14.25 +/- 5.73 6.921% * 0.0508% (0.37 1.0 0.02 0.02) = 0.009% HA ASP- 36 - HN GLU- 10 14.28 +/- 5.94 4.642% * 0.0601% (0.43 1.0 0.02 0.02) = 0.007% HB3 CYS 121 - HN GLU- 18 15.40 +/- 5.91 1.278% * 0.0491% (0.35 1.0 0.02 0.02) = 0.002% HB3 CYS 121 - HN GLU- 107 18.25 +/- 5.02 0.412% * 0.1303% (0.94 1.0 0.02 0.02) = 0.001% HA PRO 52 - HN GLU- 107 20.05 +/- 6.68 0.723% * 0.0670% (0.48 1.0 0.02 0.02) = 0.001% HB3 CYS 121 - HN GLU- 10 20.05 +/- 6.93 0.806% * 0.0601% (0.43 1.0 0.02 0.02) = 0.001% HA SER 85 - HN GLU- 18 12.85 +/- 5.19 1.866% * 0.0253% (0.18 1.0 0.02 0.86) = 0.001% HA ASP- 36 - HN GLU- 18 9.46 +/- 1.67 0.864% * 0.0491% (0.35 1.0 0.02 0.02) = 0.001% HA CYS 121 - HN GLU- 18 15.09 +/- 5.73 0.717% * 0.0518% (0.37 1.0 0.02 0.02) = 0.001% HA CYS 121 - HN GLU- 107 17.54 +/- 4.47 0.263% * 0.1374% (0.99 1.0 0.02 0.02) = 0.001% HA VAL 122 - HN GLU- 107 17.11 +/- 4.84 0.317% * 0.1000% (0.72 1.0 0.02 0.02) = 0.001% HA ARG+ 84 - HN GLU- 18 12.81 +/- 5.68 1.240% * 0.0253% (0.18 1.0 0.02 1.49) = 0.001% HA VAL 122 - HN GLU- 18 17.03 +/- 5.97 0.666% * 0.0377% (0.27 1.0 0.02 0.02) = 0.001% HA VAL 65 - HN GLU- 107 16.43 +/- 6.48 0.438% * 0.0566% (0.41 1.0 0.02 0.02) = 0.001% HA CYS 121 - HN GLU- 10 19.95 +/- 6.45 0.329% * 0.0634% (0.46 1.0 0.02 0.02) = 0.001% HA VAL 94 - HN GLU- 10 12.80 +/- 4.57 0.600% * 0.0334% (0.24 1.0 0.02 0.02) = 0.001% HA VAL 122 - HN GLU- 10 21.55 +/- 6.83 0.388% * 0.0461% (0.33 1.0 0.02 0.02) = 0.000% HA SER 85 - HN GLU- 10 18.24 +/- 6.45 0.467% * 0.0309% (0.22 1.0 0.02 0.02) = 0.000% HA ALA 93 - HN GLU- 10 12.06 +/- 4.04 0.665% * 0.0196% (0.14 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HN GLU- 10 18.45 +/- 5.27 0.384% * 0.0309% (0.22 1.0 0.02 0.02) = 0.000% HA VAL 94 - HN GLU- 107 23.25 +/- 5.83 0.160% * 0.0725% (0.52 1.0 0.02 0.02) = 0.000% HA ILE 29 - HN GLU- 18 11.78 +/- 1.86 0.402% * 0.0253% (0.18 1.0 0.02 0.02) = 0.000% HA ILE 29 - HN GLU- 107 18.71 +/- 5.17 0.140% * 0.0670% (0.48 1.0 0.02 0.02) = 0.000% HA LEU 90 - HN GLU- 107 24.62 +/- 6.89 0.078% * 0.1103% (0.80 1.0 0.02 0.02) = 0.000% HA ASP- 36 - HN GLU- 107 26.89 +/- 5.18 0.060% * 0.1303% (0.94 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HN GLU- 18 13.50 +/- 5.52 0.980% * 0.0080% (0.06 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HN GLU- 107 21.76 +/- 5.88 0.102% * 0.0670% (0.48 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HN GLU- 107 19.22 +/- 3.87 0.099% * 0.0670% (0.48 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HN GLU- 107 16.55 +/- 5.97 0.261% * 0.0241% (0.17 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HN GLU- 18 18.15 +/- 4.22 0.209% * 0.0253% (0.18 1.0 0.02 0.02) = 0.000% HA THR 106 - HN GLU- 18 23.24 +/- 5.01 0.081% * 0.0514% (0.37 1.0 0.02 0.02) = 0.000% HA SER 85 - HN GLU- 107 23.16 +/- 5.24 0.062% * 0.0670% (0.48 1.0 0.02 0.02) = 0.000% HA VAL 65 - HN GLU- 18 16.97 +/- 3.92 0.194% * 0.0213% (0.15 1.0 0.02 0.02) = 0.000% HA ILE 29 - HN GLU- 10 18.56 +/- 4.85 0.120% * 0.0309% (0.22 1.0 0.02 0.02) = 0.000% HA ALA 93 - HN GLU- 107 25.15 +/- 5.43 0.064% * 0.0425% (0.31 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HN GLU- 107 17.62 +/- 4.18 0.127% * 0.0212% (0.15 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HN GLU- 10 24.22 +/- 6.78 0.087% * 0.0309% (0.22 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN GLU- 18 19.92 +/- 3.90 0.102% * 0.0253% (0.18 1.0 0.02 0.02) = 0.000% HA VAL 65 - HN GLU- 10 23.82 +/- 5.23 0.090% * 0.0261% (0.19 1.0 0.02 0.02) = 0.000% HA THR 106 - HN GLU- 10 29.77 +/- 6.93 0.032% * 0.0629% (0.45 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN GLU- 10 25.65 +/- 7.56 0.057% * 0.0309% (0.22 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HN GLU- 10 19.85 +/- 5.36 0.139% * 0.0098% (0.07 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HN GLU- 18 17.87 +/- 3.53 0.141% * 0.0091% (0.07 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HN GLU- 10 25.03 +/- 5.63 0.059% * 0.0111% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 243 (1.88, 8.47, 124.23 ppm): 30 chemical-shift based assignments, quality = 0.338, support = 6.03, residual support = 37.8: HG2 GLU- 18 - HN GLU- 18 3.49 +/- 0.82 30.726% * 53.3454% (0.34 6.80 45.64) = 81.890% kept HB3 GLN 16 - HN GLU- 18 5.92 +/- 0.34 7.246% * 29.3818% (0.34 3.75 1.72) = 10.636% kept HB3 GLN 16 - HN GLU- 10 8.98 +/- 4.70 10.989% * 9.6358% (0.41 1.00 0.25) = 5.290% kept HG2 GLU- 18 - HN GLU- 10 11.76 +/- 5.50 8.655% * 2.6440% (0.41 0.28 0.02) = 1.143% kept HB VAL 94 - HN GLU- 18 5.88 +/- 2.39 13.877% * 1.1600% (0.08 0.60 29.50) = 0.804% kept HB3 ARG+ 53 - HN GLU- 107 21.37 +/- 6.51 5.023% * 0.2442% (0.52 0.02 0.02) = 0.061% HG3 LYS+ 120 - HN GLU- 107 20.09 +/- 4.69 1.620% * 0.4390% (0.94 0.02 0.02) = 0.036% HB3 CYS 123 - HN GLU- 107 19.07 +/- 5.89 1.491% * 0.3188% (0.68 0.02 0.02) = 0.024% HG3 LYS+ 120 - HN GLU- 18 16.89 +/- 7.02 1.914% * 0.1654% (0.35 0.02 0.02) = 0.016% HB2 PRO 112 - HN GLU- 107 13.94 +/- 2.83 1.276% * 0.2374% (0.51 0.02 0.02) = 0.015% HB3 GLN 102 - HN GLU- 107 11.98 +/- 3.21 2.035% * 0.1290% (0.28 0.02 0.02) = 0.013% HG3 LYS+ 120 - HN GLU- 10 20.81 +/- 8.28 0.926% * 0.2024% (0.43 0.02 0.02) = 0.009% HB3 CYS 123 - HN GLU- 10 23.79 +/- 7.83 1.155% * 0.1470% (0.32 0.02 0.02) = 0.008% HG2 PRO 112 - HN GLU- 107 13.15 +/- 2.90 1.344% * 0.1106% (0.24 0.02 0.02) = 0.007% HD3 LYS+ 63 - HN GLU- 107 17.84 +/- 6.87 1.881% * 0.0716% (0.15 0.02 0.02) = 0.007% HB VAL 94 - HN GLU- 10 12.66 +/- 4.33 2.773% * 0.0476% (0.10 0.02 0.02) = 0.007% HB2 PRO 112 - HN GLU- 18 16.60 +/- 5.51 1.236% * 0.0894% (0.19 0.02 0.02) = 0.006% HB3 GLN 16 - HN GLU- 107 24.69 +/- 6.60 0.211% * 0.4162% (0.89 0.02 0.02) = 0.004% HG2 GLU- 18 - HN GLU- 107 23.56 +/- 5.54 0.208% * 0.4162% (0.89 0.02 0.02) = 0.004% HB2 PRO 112 - HN GLU- 10 22.50 +/- 7.18 0.702% * 0.1095% (0.23 0.02 0.02) = 0.004% HB3 CYS 123 - HN GLU- 18 19.84 +/- 6.68 0.626% * 0.1201% (0.26 0.02 0.02) = 0.004% HG2 PRO 112 - HN GLU- 18 16.19 +/- 5.49 1.746% * 0.0417% (0.09 0.02 0.02) = 0.004% HB VAL 94 - HN GLU- 107 23.36 +/- 5.86 0.274% * 0.1033% (0.22 0.02 0.02) = 0.001% HG2 PRO 112 - HN GLU- 10 22.35 +/- 6.83 0.508% * 0.0510% (0.11 0.02 0.02) = 0.001% HB3 ARG+ 53 - HN GLU- 18 20.41 +/- 3.19 0.249% * 0.0920% (0.20 0.02 0.02) = 0.001% HB3 ARG+ 53 - HN GLU- 10 25.49 +/- 7.15 0.178% * 0.1126% (0.24 0.02 0.02) = 0.001% HD3 LYS+ 63 - HN GLU- 18 19.90 +/- 4.60 0.704% * 0.0270% (0.06 0.02 0.02) = 0.001% HB3 GLN 102 - HN GLU- 18 21.01 +/- 2.77 0.198% * 0.0486% (0.10 0.02 0.02) = 0.000% HB3 GLN 102 - HN GLU- 10 28.59 +/- 5.10 0.083% * 0.0595% (0.13 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN GLU- 10 26.62 +/- 6.85 0.144% * 0.0330% (0.07 0.02 0.02) = 0.000% Reference assignment not found: HB2 GLU- 10 - HN GLU- 10 Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 244 (4.81, 8.47, 124.23 ppm): 6 chemical-shift based assignments, quality = 0.373, support = 3.11, residual support = 10.3: HB THR 39 - HN GLU- 18 10.59 +/- 5.03 37.023% * 95.1644% (0.37 3.16 10.43) = 98.322% kept HA LEU 23 - HN GLU- 107 17.91 +/- 6.07 18.070% * 1.3612% (0.83 0.02 0.02) = 0.686% kept HB THR 39 - HN GLU- 107 23.64 +/- 5.22 7.636% * 1.5974% (0.98 0.02 0.02) = 0.340% kept HB THR 39 - HN GLU- 10 17.28 +/- 4.98 15.698% * 0.7366% (0.45 0.02 0.02) = 0.323% kept HA LEU 23 - HN GLU- 18 16.50 +/- 1.91 15.352% * 0.5128% (0.31 0.02 0.02) = 0.220% kept HA LEU 23 - HN GLU- 10 23.69 +/- 4.25 6.220% * 0.6277% (0.38 0.02 0.02) = 0.109% kept Reference assignment not found: HA GLU- 107 - HN GLU- 107 Distance limit 5.15 A violated in 12 structures by 3.79 A, kept. Peak 245 (2.22, 8.47, 124.23 ppm): 54 chemical-shift based assignments, quality = 0.352, support = 4.97, residual support = 35.8: HG3 GLU- 18 - HN GLU- 18 3.68 +/- 0.71 19.623% * 47.8338% (0.37 6.02 45.64) = 73.393% kept HG3 GLU- 10 - HN GLU- 10 3.99 +/- 0.59 15.629% * 10.8145% (0.17 2.96 16.68) = 13.216% kept HG3 GLN 16 - HN GLU- 18 6.87 +/- 1.26 4.376% * 13.2629% (0.24 2.58 1.72) = 4.538% kept HG3 GLU- 109 - HN GLU- 107 7.33 +/- 2.15 7.868% * 4.8474% (0.89 0.26 0.02) = 2.982% kept HG3 GLN 16 - HN GLU- 10 8.81 +/- 4.25 6.542% * 5.5078% (0.30 0.87 0.25) = 2.817% kept HG3 GLU- 18 - HN GLU- 10 12.01 +/- 5.14 4.717% * 2.6788% (0.46 0.28 0.02) = 0.988% kept HB3 PRO 35 - HN GLU- 18 9.99 +/- 2.13 2.481% * 4.1467% (0.30 0.64 0.02) = 0.804% kept HG3 MET 97 - HN GLU- 18 9.22 +/- 2.40 3.232% * 1.8080% (0.36 0.24 0.02) = 0.457% kept HB3 ASN 15 - HN GLU- 10 8.87 +/- 4.05 10.301% * 0.3971% (0.11 0.16 0.02) = 0.320% kept HB3 ASN 15 - HN GLU- 18 6.67 +/- 1.46 5.400% * 0.3307% (0.09 0.17 2.22) = 0.140% kept HB3 PRO 52 - HN GLU- 107 21.34 +/- 6.84 1.779% * 0.3666% (0.86 0.02 0.02) = 0.051% HG3 GLN 102 - HN GLU- 107 12.15 +/- 3.03 1.228% * 0.4079% (0.96 0.02 0.02) = 0.039% HG2 PRO 112 - HN GLU- 18 16.19 +/- 5.49 2.456% * 0.1592% (0.37 0.02 0.02) = 0.031% HB3 PRO 35 - HN GLU- 10 13.21 +/- 5.96 2.380% * 0.1583% (0.37 0.02 0.02) = 0.029% HG2 PRO 112 - HN GLU- 107 13.15 +/- 2.90 0.720% * 0.4226% (0.99 0.02 0.02) = 0.024% HB2 GLU- 50 - HN GLU- 107 17.23 +/- 5.69 0.700% * 0.4217% (0.99 0.02 0.02) = 0.023% HG3 MET 97 - HN GLU- 107 20.38 +/- 5.29 0.504% * 0.4079% (0.96 0.02 0.02) = 0.016% HG3 MET 97 - HN GLU- 10 17.56 +/- 5.63 1.081% * 0.1881% (0.44 0.02 0.02) = 0.016% HG2 GLU- 64 - HN GLU- 107 16.71 +/- 5.77 0.414% * 0.3765% (0.89 0.02 0.02) = 0.012% HG3 MET 126 - HN GLU- 107 22.95 +/- 6.38 0.396% * 0.3790% (0.89 0.02 0.02) = 0.012% HG3 GLU- 18 - HN GLU- 107 23.24 +/- 5.61 0.296% * 0.4217% (0.99 0.02 0.02) = 0.010% HG3 GLU- 64 - HN GLU- 107 16.51 +/- 5.48 0.434% * 0.2450% (0.58 0.02 0.02) = 0.008% HG3 GLU- 109 - HN GLU- 10 26.45 +/- 8.18 0.515% * 0.1748% (0.41 0.02 0.02) = 0.007% HG3 GLU- 10 - HN GLU- 18 11.75 +/- 3.46 1.411% * 0.0598% (0.14 0.02 0.02) = 0.007% HG2 PRO 112 - HN GLU- 10 22.35 +/- 6.83 0.351% * 0.1949% (0.46 0.02 0.02) = 0.005% HG2 MET 126 - HN GLU- 107 23.26 +/- 6.63 0.545% * 0.1175% (0.28 0.02 0.02) = 0.005% HB3 PRO 52 - HN GLU- 18 21.12 +/- 4.81 0.370% * 0.1381% (0.33 0.02 0.02) = 0.004% HA1 GLY 58 - HN GLU- 107 18.76 +/- 4.04 0.303% * 0.1606% (0.38 0.02 0.02) = 0.004% HB2 GLU- 50 - HN GLU- 18 17.43 +/- 3.90 0.270% * 0.1589% (0.37 0.02 0.02) = 0.003% HG3 GLU- 109 - HN GLU- 18 21.00 +/- 5.86 0.270% * 0.1428% (0.34 0.02 0.02) = 0.003% HG3 MET 126 - HN GLU- 10 28.79 +/- 9.82 0.217% * 0.1748% (0.41 0.02 0.02) = 0.003% HG2 GLU- 64 - HN GLU- 18 18.12 +/- 3.65 0.250% * 0.1418% (0.33 0.02 0.02) = 0.003% HG3 GLU- 56 - HN GLU- 107 23.27 +/- 5.20 0.185% * 0.1895% (0.45 0.02 0.02) = 0.003% HB3 PRO 35 - HN GLU- 107 27.70 +/- 4.86 0.102% * 0.3434% (0.81 0.02 0.02) = 0.003% HB2 GLU- 50 - HN GLU- 10 24.10 +/- 6.85 0.164% * 0.1945% (0.46 0.02 0.02) = 0.002% HG3 GLN 16 - HN GLU- 107 25.24 +/- 6.07 0.111% * 0.2734% (0.64 0.02 0.02) = 0.002% HG3 GLU- 10 - HN GLU- 107 29.75 +/- 8.21 0.157% * 0.1586% (0.37 0.02 0.02) = 0.002% HG2 GLU- 56 - HN GLU- 107 23.15 +/- 4.74 0.162% * 0.1442% (0.34 0.02 0.02) = 0.002% HG3 GLU- 64 - HN GLU- 18 18.03 +/- 3.46 0.250% * 0.0923% (0.22 0.02 0.02) = 0.002% HB3 ASN 15 - HN GLU- 107 26.59 +/- 6.51 0.216% * 0.1054% (0.25 0.02 0.02) = 0.002% HB3 PRO 52 - HN GLU- 10 26.64 +/- 8.33 0.109% * 0.1690% (0.40 0.02 0.02) = 0.001% HG3 GLN 102 - HN GLU- 18 21.33 +/- 2.37 0.110% * 0.1536% (0.36 0.02 0.02) = 0.001% HA1 GLY 58 - HN GLU- 18 17.60 +/- 3.43 0.260% * 0.0605% (0.14 0.02 0.02) = 0.001% HG3 MET 126 - HN GLU- 18 26.52 +/- 6.32 0.095% * 0.1428% (0.34 0.02 0.02) = 0.001% HG2 GLU- 64 - HN GLU- 10 25.25 +/- 6.07 0.073% * 0.1736% (0.41 0.02 0.02) = 0.001% HG3 GLU- 56 - HN GLU- 18 21.53 +/- 4.97 0.163% * 0.0714% (0.17 0.02 0.02) = 0.001% HG3 GLN 102 - HN GLU- 10 28.83 +/- 4.70 0.050% * 0.1881% (0.44 0.02 0.02) = 0.001% HG2 MET 126 - HN GLU- 10 29.26 +/- 9.58 0.170% * 0.0542% (0.13 0.02 0.02) = 0.001% HG2 GLU- 56 - HN GLU- 18 21.58 +/- 5.00 0.167% * 0.0543% (0.13 0.02 0.02) = 0.001% HG3 GLU- 64 - HN GLU- 10 25.23 +/- 5.93 0.070% * 0.1130% (0.27 0.02 0.02) = 0.001% HG3 GLU- 56 - HN GLU- 10 26.82 +/- 7.96 0.078% * 0.0874% (0.21 0.02 0.02) = 0.001% HA1 GLY 58 - HN GLU- 10 23.86 +/- 5.83 0.091% * 0.0741% (0.17 0.02 0.02) = 0.001% HG2 GLU- 56 - HN GLU- 10 27.11 +/- 7.86 0.080% * 0.0665% (0.16 0.02 0.02) = 0.000% HG2 MET 126 - HN GLU- 18 26.95 +/- 6.27 0.081% * 0.0443% (0.10 0.02 0.02) = 0.000% Reference assignment not found: HG3 GLU- 107 - HN GLU- 107 Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 246 (4.68, 8.47, 124.23 ppm): 18 chemical-shift based assignments, quality = 0.186, support = 2.0, residual support = 1.33: HA GLN 16 - HN GLU- 18 6.06 +/- 0.64 18.465% * 66.5641% (0.17 2.55 1.72) = 73.886% kept HA GLN 16 - HN GLU- 10 8.34 +/- 4.46 21.582% * 17.1125% (0.21 0.54 0.25) = 22.202% kept HA ASN 89 - HN GLU- 10 16.15 +/- 6.88 8.730% * 1.3966% (0.45 0.02 0.02) = 0.733% kept HA TYR 83 - HN GLU- 107 20.66 +/- 6.08 4.140% * 2.5807% (0.83 0.02 0.02) = 0.642% kept HA ASN 89 - HN GLU- 18 12.52 +/- 4.45 9.233% * 1.1409% (0.37 0.02 0.02) = 0.633% kept HA TYR 83 - HN GLU- 10 18.47 +/- 5.59 6.937% * 1.1901% (0.38 0.02 0.02) = 0.496% kept HA TYR 83 - HN GLU- 18 13.31 +/- 4.98 8.192% * 0.9722% (0.31 0.02 0.02) = 0.479% kept HA LYS+ 120 - HN GLU- 107 19.58 +/- 4.56 4.429% * 0.9536% (0.31 0.02 0.02) = 0.254% kept HA VAL 99 - HN GLU- 107 15.89 +/- 4.19 4.184% * 0.9536% (0.31 0.02 0.02) = 0.240% kept HA ASN 89 - HN GLU- 107 25.62 +/- 6.85 0.513% * 3.0285% (0.98 0.02 0.02) = 0.093% HA LYS+ 120 - HN GLU- 10 19.91 +/- 8.24 2.975% * 0.4398% (0.14 0.02 0.02) = 0.079% HA GLN 16 - HN GLU- 107 25.14 +/- 7.10 0.651% * 1.3852% (0.45 0.02 0.02) = 0.054% HA LYS+ 120 - HN GLU- 18 16.20 +/- 6.50 2.226% * 0.3593% (0.12 0.02 0.02) = 0.048% HA THR 61 - HN GLU- 18 17.55 +/- 4.11 3.409% * 0.2303% (0.07 0.02 0.02) = 0.047% HA THR 61 - HN GLU- 107 17.54 +/- 4.80 1.279% * 0.6115% (0.20 0.02 0.02) = 0.047% HA VAL 99 - HN GLU- 18 13.55 +/- 2.20 2.042% * 0.3593% (0.12 0.02 0.02) = 0.044% HA VAL 99 - HN GLU- 10 21.88 +/- 4.82 0.520% * 0.4398% (0.14 0.02 0.02) = 0.014% HA THR 61 - HN GLU- 10 24.62 +/- 6.44 0.491% * 0.2820% (0.09 0.02 0.02) = 0.008% Distance limit 5.32 A violated in 0 structures by 0.02 A, kept. Not enough quality. Peak unassigned. Peak 247 (2.03, 8.47, 124.23 ppm): 51 chemical-shift based assignments, quality = 0.473, support = 2.66, residual support = 14.0: * O HB3 GLU- 107 - HN GLU- 107 3.14 +/- 0.34 19.575% * 54.7828% (0.60 10.0 2.43 4.77) = 53.224% kept O HB3 GLU- 10 - HN GLU- 10 3.03 +/- 0.36 21.896% * 31.3661% (0.40 10.0 1.74 16.68) = 34.086% kept O HB2 GLU- 18 - HN GLU- 18 3.15 +/- 0.57 21.790% * 11.6066% (0.13 10.0 6.18 45.64) = 12.552% kept HB3 PRO 31 - HN GLU- 18 9.47 +/- 2.71 2.912% * 0.5654% (0.30 1.0 0.42 0.02) = 0.082% HB2 GLU- 18 - HN GLU- 10 12.03 +/- 4.52 1.405% * 0.1957% (0.16 1.0 0.28 0.02) = 0.014% HB3 GLU- 45 - HN GLU- 18 14.33 +/- 3.95 6.259% * 0.0328% (0.36 1.0 0.02 0.02) = 0.010% HG2 PRO 116 - HN GLU- 10 21.80 +/- 9.42 4.980% * 0.0236% (0.26 1.0 0.02 0.02) = 0.006% HB3 LYS+ 110 - HN GLU- 107 9.97 +/- 1.67 0.775% * 0.0872% (0.96 1.0 0.02 0.02) = 0.003% HB2 GLU- 45 - HN GLU- 18 14.16 +/- 4.00 2.879% * 0.0179% (0.20 1.0 0.02 0.02) = 0.003% HB3 GLU- 10 - HN GLU- 18 11.10 +/- 3.75 1.418% * 0.0295% (0.33 1.0 0.02 0.02) = 0.002% HG2 PRO 112 - HN GLU- 107 13.15 +/- 2.90 0.546% * 0.0575% (0.63 1.0 0.02 0.02) = 0.002% HB3 PRO 31 - HN GLU- 10 16.48 +/- 5.21 0.832% * 0.0334% (0.37 1.0 0.02 0.02) = 0.001% HB3 GLU- 45 - HN GLU- 107 19.62 +/- 6.45 0.315% * 0.0872% (0.96 1.0 0.02 0.02) = 0.001% HG2 PRO 112 - HN GLU- 18 16.19 +/- 5.49 1.035% * 0.0217% (0.24 1.0 0.02 0.02) = 0.001% HB2 HIS+ 14 - HN GLU- 10 9.43 +/- 2.98 2.125% * 0.0104% (0.11 1.0 0.02 0.02) = 0.001% HB3 GLU- 54 - HN GLU- 107 23.14 +/- 6.55 0.215% * 0.0854% (0.94 1.0 0.02 0.02) = 0.001% HB3 GLU- 75 - HN GLU- 18 12.92 +/- 4.94 0.967% * 0.0187% (0.21 1.0 0.02 0.02) = 0.001% HB2 GLU- 45 - HN GLU- 107 19.74 +/- 6.53 0.350% * 0.0475% (0.52 1.0 0.02 0.02) = 0.001% HG3 PRO 86 - HN GLU- 18 14.95 +/- 5.42 0.497% * 0.0272% (0.30 1.0 0.02 0.02) = 0.001% HG3 PRO 112 - HN GLU- 107 13.22 +/- 2.56 0.469% * 0.0279% (0.31 1.0 0.02 0.02) = 0.001% HB3 MET 118 - HN GLU- 18 17.38 +/- 7.21 1.487% * 0.0085% (0.09 1.0 0.02 0.02) = 0.001% HB3 PRO 31 - HN GLU- 107 20.86 +/- 5.82 0.167% * 0.0723% (0.80 1.0 0.02 0.02) = 0.001% HG3 PRO 112 - HN GLU- 18 16.31 +/- 5.58 1.032% * 0.0105% (0.12 1.0 0.02 0.02) = 0.001% HG2 PRO 116 - HN GLU- 107 18.92 +/- 4.10 0.197% * 0.0511% (0.56 1.0 0.02 0.02) = 0.001% HG3 PRO 86 - HN GLU- 10 19.47 +/- 7.43 0.271% * 0.0334% (0.37 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLU- 107 17.28 +/- 4.11 0.156% * 0.0496% (0.55 1.0 0.02 0.02) = 0.000% HB2 HIS+ 14 - HN GLU- 18 9.64 +/- 1.68 0.876% * 0.0085% (0.09 1.0 0.02 0.02) = 0.000% HG2 PRO 116 - HN GLU- 18 17.47 +/- 6.63 0.380% * 0.0193% (0.21 1.0 0.02 0.02) = 0.000% HB3 GLU- 54 - HN GLU- 10 26.04 +/- 8.07 0.176% * 0.0394% (0.43 1.0 0.02 0.02) = 0.000% HB2 GLU- 18 - HN GLU- 107 22.82 +/- 5.68 0.221% * 0.0308% (0.34 1.0 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN GLU- 10 25.42 +/- 8.15 0.169% * 0.0402% (0.44 1.0 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN GLU- 18 20.36 +/- 5.42 0.202% * 0.0328% (0.36 1.0 0.02 0.02) = 0.000% HB3 GLU- 45 - HN GLU- 10 21.28 +/- 7.05 0.150% * 0.0402% (0.44 1.0 0.02 0.02) = 0.000% HB3 MET 118 - HN GLU- 10 20.37 +/- 9.42 0.572% * 0.0104% (0.11 1.0 0.02 0.02) = 0.000% HG3 GLU- 64 - HN GLU- 107 16.51 +/- 5.48 0.258% * 0.0206% (0.23 1.0 0.02 0.02) = 0.000% HB3 GLU- 54 - HN GLU- 18 20.98 +/- 4.64 0.142% * 0.0322% (0.35 1.0 0.02 0.02) = 0.000% HG3 PRO 86 - HN GLU- 107 25.21 +/- 5.64 0.060% * 0.0723% (0.80 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 10 22.35 +/- 6.83 0.158% * 0.0265% (0.29 1.0 0.02 0.02) = 0.000% HB2 GLU- 45 - HN GLU- 10 20.96 +/- 7.07 0.181% * 0.0219% (0.24 1.0 0.02 0.02) = 0.000% HG2 PRO 86 - HN GLU- 18 14.75 +/- 5.36 0.582% * 0.0067% (0.07 1.0 0.02 0.02) = 0.000% HG2 PRO 86 - HN GLU- 10 18.98 +/- 7.87 0.430% * 0.0082% (0.09 1.0 0.02 0.02) = 0.000% HB3 GLU- 10 - HN GLU- 107 29.28 +/- 7.45 0.044% * 0.0783% (0.86 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLU- 10 19.34 +/- 4.73 0.123% * 0.0229% (0.25 1.0 0.02 0.02) = 0.000% HB3 MET 118 - HN GLU- 107 21.72 +/- 4.74 0.110% * 0.0225% (0.25 1.0 0.02 0.02) = 0.000% HG3 PRO 112 - HN GLU- 10 22.35 +/- 6.96 0.188% * 0.0129% (0.14 1.0 0.02 0.02) = 0.000% HB3 GLU- 107 - HN GLU- 18 23.44 +/- 5.21 0.080% * 0.0206% (0.23 1.0 0.02 0.02) = 0.000% HB3 GLU- 107 - HN GLU- 10 29.59 +/- 7.44 0.058% * 0.0253% (0.28 1.0 0.02 0.02) = 0.000% HG2 PRO 86 - HN GLU- 107 25.23 +/- 5.57 0.061% * 0.0179% (0.20 1.0 0.02 0.02) = 0.000% HG3 GLU- 64 - HN GLU- 18 18.03 +/- 3.46 0.134% * 0.0077% (0.09 1.0 0.02 0.02) = 0.000% HB2 HIS+ 14 - HN GLU- 107 28.15 +/- 6.67 0.046% * 0.0225% (0.25 1.0 0.02 0.02) = 0.000% HG3 GLU- 64 - HN GLU- 10 25.23 +/- 5.93 0.049% * 0.0095% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 248 (8.16, 8.47, 124.23 ppm): 9 chemical-shift based assignments, quality = 0.572, support = 0.02, residual support = 0.02: HN SER 77 - HN GLU- 107 18.60 +/- 5.35 10.536% * 22.2738% (0.80 0.02 0.02) = 22.721% kept HN SER 41 - HN GLU- 18 12.41 +/- 3.44 20.293% * 10.2716% (0.37 0.02 0.02) = 20.181% kept HN SER 41 - HN GLU- 107 22.83 +/- 5.16 7.606% * 27.2658% (0.98 0.02 0.02) = 20.079% kept HN SER 41 - HN GLU- 10 19.18 +/- 5.97 11.955% * 12.5733% (0.45 0.02 0.02) = 14.554% kept HN SER 77 - HN GLU- 18 14.64 +/- 4.36 12.317% * 8.3910% (0.30 0.02 0.02) = 10.007% kept HN SER 77 - HN GLU- 10 20.36 +/- 5.30 4.809% * 10.2713% (0.37 0.02 0.02) = 4.782% kept HN ASN 119 - HN GLU- 18 15.93 +/- 7.25 15.996% * 1.8352% (0.07 0.02 0.02) = 2.842% kept HN ASN 119 - HN GLU- 10 19.47 +/- 8.90 11.577% * 2.2464% (0.08 0.02 0.02) = 2.518% kept HN ASN 119 - HN GLU- 107 20.71 +/- 3.79 4.911% * 4.8715% (0.17 0.02 0.02) = 2.316% kept Distance limit 5.42 A violated in 16 structures by 4.01 A, eliminated. Peak unassigned. Peak 249 (8.21, 8.22, 124.30 ppm): 1 diagonal assignment: * HN ALA 11 - HN ALA 11 (0.64) kept Peak 250 (2.05, 8.22, 124.30 ppm): 16 chemical-shift based assignments, quality = 0.196, support = 2.06, residual support = 6.75: * HB3 GLU- 10 - HN ALA 11 3.73 +/- 0.30 71.176% * 82.5536% (0.20 2.07 6.79) = 99.488% kept HB3 LYS+ 110 - HN ALA 11 25.66 +/- 8.75 2.809% * 1.9703% (0.49 0.02 0.02) = 0.094% HG3 PRO 86 - HN ALA 11 19.46 +/- 6.97 1.985% * 2.4388% (0.60 0.02 0.02) = 0.082% HB3 PRO 35 - HN ALA 11 12.86 +/- 4.98 8.571% * 0.4035% (0.10 0.02 0.02) = 0.059% HB3 GLU- 54 - HN ALA 11 26.29 +/- 7.11 3.124% * 1.0599% (0.26 0.02 0.02) = 0.056% HB2 GLU- 45 - HN ALA 11 21.06 +/- 5.88 1.147% * 2.5554% (0.63 0.02 0.02) = 0.050% HG2 PRO 112 - HN ALA 11 22.55 +/- 7.02 1.481% * 1.7591% (0.44 0.02 0.02) = 0.044% HB3 PRO 31 - HN ALA 11 16.50 +/- 4.46 3.915% * 0.6429% (0.16 0.02 0.02) = 0.043% HB3 GLU- 75 - HN ALA 11 19.76 +/- 4.82 0.869% * 1.8197% (0.45 0.02 0.02) = 0.027% HB3 GLU- 45 - HN ALA 11 21.39 +/- 5.73 1.195% * 1.1559% (0.29 0.02 0.02) = 0.023% HB3 LYS+ 120 - HN ALA 11 20.63 +/- 8.20 1.748% * 0.3978% (0.10 0.02 0.02) = 0.012% HB VAL 62 - HN ALA 11 25.23 +/- 6.26 0.678% * 0.9676% (0.24 0.02 0.02) = 0.011% HG3 GLU- 64 - HN ALA 11 25.64 +/- 4.99 0.288% * 0.8370% (0.21 0.02 0.02) = 0.004% HB ILE 101 - HN ALA 11 25.36 +/- 4.45 0.306% * 0.7168% (0.18 0.02 0.02) = 0.004% HA1 GLY 58 - HN ALA 11 24.30 +/- 4.48 0.351% * 0.3727% (0.09 0.02 0.02) = 0.002% HB3 GLU- 107 - HN ALA 11 30.21 +/- 7.39 0.358% * 0.3489% (0.09 0.02 0.02) = 0.002% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 251 (4.21, 8.22, 124.30 ppm): 11 chemical-shift based assignments, quality = 0.106, support = 2.37, residual support = 6.72: O HA GLU- 10 - HN ALA 11 2.25 +/- 0.05 88.261% * 81.9282% (0.10 10.0 2.40 6.79) = 98.203% kept HA GLU- 12 - HN ALA 11 5.33 +/- 0.71 8.145% * 16.1552% (0.53 1.0 0.73 3.24) = 1.787% kept HA GLU- 18 - HN ALA 11 11.48 +/- 3.54 1.763% * 0.1993% (0.24 1.0 0.02 0.02) = 0.005% HA ASP- 82 - HN ALA 11 20.06 +/- 5.04 0.217% * 0.5205% (0.63 1.0 0.02 0.02) = 0.002% HA ALA 42 - HN ALA 11 18.71 +/- 5.30 0.394% * 0.1476% (0.18 1.0 0.02 0.02) = 0.001% HA GLU- 109 - HN ALA 11 26.82 +/- 7.85 0.203% * 0.2794% (0.34 1.0 0.02 0.02) = 0.001% HB3 SER 49 - HN ALA 11 24.36 +/- 4.90 0.120% * 0.3530% (0.42 1.0 0.02 0.02) = 0.001% HA GLU- 54 - HN ALA 11 26.70 +/- 7.20 0.377% * 0.0819% (0.10 1.0 0.02 0.02) = 0.000% HA SER 49 - HN ALA 11 23.58 +/- 4.50 0.117% * 0.1811% (0.22 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN ALA 11 21.42 +/- 6.33 0.247% * 0.0719% (0.09 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN ALA 11 27.89 +/- 7.50 0.157% * 0.0819% (0.10 1.0 0.02 0.02) = 0.000% Reference assignment not found: HA ALA 11 - HN ALA 11 Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 252 (1.35, 8.22, 124.30 ppm): 7 chemical-shift based assignments, quality = 0.387, support = 2.03, residual support = 7.32: * O QB ALA 11 - HN ALA 11 2.63 +/- 0.38 93.902% * 99.3754% (0.39 10.0 2.03 7.32) = 99.993% kept HB3 LEU 17 - HN ALA 11 11.21 +/- 2.41 2.852% * 0.1369% (0.53 1.0 0.02 0.02) = 0.004% HG3 LYS+ 81 - HN ALA 11 21.60 +/- 6.71 0.638% * 0.1512% (0.59 1.0 0.02 0.02) = 0.001% HB3 LYS+ 20 - HN ALA 11 16.22 +/- 3.31 0.760% * 0.1060% (0.41 1.0 0.02 0.02) = 0.001% HG3 ARG+ 22 - HN ALA 11 22.49 +/- 3.68 0.264% * 0.1512% (0.59 1.0 0.02 0.02) = 0.000% QG2 THR 39 - HN ALA 11 14.43 +/- 2.99 1.017% * 0.0287% (0.11 1.0 0.02 0.02) = 0.000% HG2 LYS+ 78 - HN ALA 11 21.01 +/- 5.62 0.567% * 0.0506% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 253 (1.52, 8.30, 124.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 254 (4.73, 8.30, 124.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 255 (1.66, 8.30, 124.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 256 (4.24, 8.30, 124.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 257 (1.76, 8.30, 124.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 258 (3.05, 8.30, 124.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 259 (0.84, 8.30, 124.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 260 (1.53, 8.29, 124.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 261 (8.29, 8.29, 124.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 262 (4.58, 8.29, 124.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 263 (4.74, 8.29, 124.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 264 (1.79, 8.29, 124.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 265 (4.23, 8.29, 124.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 266 (8.03, 8.03, 123.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 267 (1.36, 8.03, 123.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 268 (9.07, 8.43, 123.73 ppm): 4 chemical-shift based assignments, quality = 0.984, support = 5.08, residual support = 40.9: * T HN GLU- 54 - HN ARG+ 53 2.84 +/- 0.29 88.194% * 98.8322% (0.98 10.00 5.08 40.93) = 99.968% kept T HN GLU- 54 - HN CYS 123 22.57 +/- 7.23 1.935% * 0.9799% (0.98 10.00 0.02 0.02) = 0.022% HN LYS+ 66 - HN CYS 123 12.74 +/- 3.47 6.849% * 0.0935% (0.93 1.00 0.02 0.02) = 0.007% HN LYS+ 66 - HN ARG+ 53 15.21 +/- 5.14 3.022% * 0.0943% (0.94 1.00 0.02 0.02) = 0.003% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 269 (8.43, 8.43, 123.73 ppm): 2 diagonal assignments: HN CYS 123 - HN CYS 123 (0.97) kept * HN ARG+ 53 - HN ARG+ 53 (0.96) kept Peak 270 (1.77, 8.43, 123.73 ppm): 18 chemical-shift based assignments, quality = 0.829, support = 5.2, residual support = 38.7: HG3 ARG+ 53 - HN ARG+ 53 2.34 +/- 0.80 78.558% * 96.3239% (0.83 5.21 38.75) = 99.945% kept HG3 LYS+ 63 - HN CYS 123 17.37 +/- 5.16 3.988% * 0.3018% (0.68 0.02 0.02) = 0.016% HG3 LYS+ 63 - HN ARG+ 53 14.20 +/- 3.52 1.003% * 0.3044% (0.68 0.02 0.02) = 0.004% HB3 LYS+ 108 - HN ARG+ 53 20.88 +/- 5.52 2.411% * 0.1232% (0.28 0.02 0.02) = 0.004% HB3 GLU- 18 - HN CYS 123 19.58 +/- 5.89 0.653% * 0.4355% (0.98 0.02 0.02) = 0.004% HG3 ARG+ 53 - HN CYS 123 21.43 +/- 6.63 0.725% * 0.3670% (0.82 0.02 0.02) = 0.004% HG2 PRO 31 - HN CYS 123 19.10 +/- 6.48 0.806% * 0.2842% (0.64 0.02 0.02) = 0.003% HB3 LEU 23 - HN ARG+ 53 10.15 +/- 2.47 2.448% * 0.0877% (0.20 0.02 0.02) = 0.003% HB2 LEU 17 - HN CYS 123 18.04 +/- 7.14 1.033% * 0.1970% (0.44 0.02 0.02) = 0.003% HB3 LYS+ 63 - HN CYS 123 16.89 +/- 4.85 1.565% * 0.1222% (0.27 0.02 0.02) = 0.003% HG2 PRO 31 - HN ARG+ 53 16.75 +/- 3.82 0.630% * 0.2867% (0.64 0.02 0.02) = 0.002% HB3 LYS+ 108 - HN CYS 123 15.91 +/- 5.69 1.440% * 0.1222% (0.27 0.02 0.02) = 0.002% HB3 LYS+ 63 - HN ARG+ 53 14.21 +/- 3.69 1.269% * 0.1232% (0.28 0.02 0.02) = 0.002% HB2 LYS+ 117 - HN CYS 123 13.17 +/- 2.37 1.486% * 0.0978% (0.22 0.02 0.02) = 0.002% HB3 GLU- 18 - HN ARG+ 53 20.27 +/- 3.31 0.330% * 0.4392% (0.98 0.02 0.02) = 0.002% HB2 LEU 17 - HN ARG+ 53 19.85 +/- 4.87 0.439% * 0.1987% (0.45 0.02 0.02) = 0.001% HB2 LYS+ 117 - HN ARG+ 53 23.14 +/- 7.19 0.589% * 0.0987% (0.22 0.02 0.02) = 0.001% HB3 LEU 23 - HN CYS 123 20.69 +/- 4.84 0.627% * 0.0869% (0.19 0.02 0.02) = 0.001% Reference assignment not found: HB3 ARG+ 53 - HN ARG+ 53 Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 271 (2.23, 8.43, 123.73 ppm): 36 chemical-shift based assignments, quality = 0.988, support = 3.17, residual support = 9.44: * O HB3 PRO 52 - HN ARG+ 53 3.31 +/- 1.13 32.845% * 87.8305% (0.99 10.0 3.22 9.77) = 96.611% kept HG2 PRO 112 - HN CYS 123 8.71 +/- 5.17 9.466% * 8.0289% (0.98 1.0 1.85 0.24) = 2.545% kept HA1 GLY 58 - HN ARG+ 53 7.67 +/- 1.95 10.473% * 2.1243% (0.39 1.0 1.23 0.02) = 0.745% kept HG3 GLU- 56 - HN ARG+ 53 7.75 +/- 2.28 10.937% * 0.0671% (0.76 1.0 0.02 0.02) = 0.025% HG2 GLU- 56 - HN ARG+ 53 7.39 +/- 2.14 9.985% * 0.0568% (0.64 1.0 0.02 0.02) = 0.019% HB2 GLU- 50 - HN ARG+ 53 8.47 +/- 1.22 3.387% * 0.0734% (0.83 1.0 0.02 0.02) = 0.008% HG3 GLN 102 - HN CYS 123 20.37 +/- 6.02 1.893% * 0.0840% (0.95 1.0 0.02 0.02) = 0.005% HG3 GLU- 56 - HN CYS 123 22.86 +/- 7.92 2.231% * 0.0666% (0.75 1.0 0.02 0.02) = 0.005% HG2 GLU- 56 - HN CYS 123 23.03 +/- 7.78 1.953% * 0.0563% (0.64 1.0 0.02 0.02) = 0.004% HG3 GLN 102 - HN ARG+ 53 14.67 +/- 4.34 1.294% * 0.0848% (0.96 1.0 0.02 0.02) = 0.004% HG3 GLU- 109 - HN CYS 123 15.35 +/- 6.10 0.887% * 0.0869% (0.98 1.0 0.02 0.02) = 0.003% HG2 GLU- 64 - HN CYS 123 16.19 +/- 5.21 1.016% * 0.0725% (0.82 1.0 0.02 0.02) = 0.002% HG3 MET 126 - HN CYS 123 10.78 +/- 1.87 1.349% * 0.0528% (0.60 1.0 0.02 0.02) = 0.002% HG2 GLU- 64 - HN ARG+ 53 14.25 +/- 4.23 0.947% * 0.0732% (0.83 1.0 0.02 0.02) = 0.002% HG2 PRO 112 - HN ARG+ 53 17.53 +/- 6.19 0.765% * 0.0878% (0.99 1.0 0.02 0.02) = 0.002% HG3 GLN 16 - HN CYS 123 19.23 +/- 7.48 2.045% * 0.0297% (0.34 1.0 0.02 0.02) = 0.002% HG3 GLU- 18 - HN CYS 123 19.82 +/- 5.76 0.661% * 0.0781% (0.88 1.0 0.02 0.02) = 0.002% HB3 PRO 35 - HN CYS 123 22.27 +/- 4.56 0.627% * 0.0734% (0.83 1.0 0.02 0.02) = 0.002% HG3 GLU- 64 - HN ARG+ 53 13.65 +/- 3.89 0.991% * 0.0447% (0.51 1.0 0.02 0.02) = 0.001% HB3 ASN 15 - HN CYS 123 20.78 +/- 7.20 0.783% * 0.0458% (0.52 1.0 0.02 0.02) = 0.001% HB2 GLU- 50 - HN CYS 123 19.32 +/- 4.53 0.492% * 0.0727% (0.82 1.0 0.02 0.02) = 0.001% HG3 GLU- 64 - HN CYS 123 16.43 +/- 4.97 0.761% * 0.0443% (0.50 1.0 0.02 0.02) = 0.001% HG3 MET 97 - HN ARG+ 53 18.43 +/- 2.80 0.388% * 0.0638% (0.72 1.0 0.02 0.02) = 0.001% HG3 MET 97 - HN CYS 123 20.70 +/- 4.17 0.376% * 0.0632% (0.72 1.0 0.02 0.02) = 0.001% HB3 PRO 52 - HN CYS 123 22.96 +/- 6.89 0.213% * 0.0871% (0.98 1.0 0.02 0.02) = 0.001% HG3 GLU- 109 - HN ARG+ 53 21.29 +/- 6.15 0.190% * 0.0876% (0.99 1.0 0.02 0.02) = 0.001% HG3 GLU- 10 - HN CYS 123 23.42 +/- 7.77 0.276% * 0.0598% (0.68 1.0 0.02 0.02) = 0.001% HG3 GLU- 18 - HN ARG+ 53 20.12 +/- 3.22 0.199% * 0.0788% (0.89 1.0 0.02 0.02) = 0.001% HB3 PRO 35 - HN ARG+ 53 22.44 +/- 5.03 0.204% * 0.0740% (0.84 1.0 0.02 0.02) = 0.001% HA1 GLY 58 - HN CYS 123 19.20 +/- 5.22 0.413% * 0.0343% (0.39 1.0 0.02 0.02) = 0.000% HG3 GLU- 107 - HN CYS 123 18.08 +/- 5.44 0.935% * 0.0134% (0.15 1.0 0.02 0.02) = 0.000% HG3 GLN 16 - HN ARG+ 53 21.97 +/- 5.43 0.270% * 0.0300% (0.34 1.0 0.02 0.02) = 0.000% HB3 ASN 15 - HN ARG+ 53 23.31 +/- 4.26 0.167% * 0.0462% (0.52 1.0 0.02 0.02) = 0.000% HG3 GLU- 10 - HN ARG+ 53 25.23 +/- 6.45 0.118% * 0.0603% (0.68 1.0 0.02 0.02) = 0.000% HG3 MET 126 - HN ARG+ 53 28.85 +/- 6.71 0.104% * 0.0533% (0.60 1.0 0.02 0.02) = 0.000% HG3 GLU- 107 - HN ARG+ 53 22.07 +/- 6.80 0.358% * 0.0136% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 272 (1.70, 8.34, 123.66 ppm): 3 chemical-shift based assignments, quality = 0.239, support = 0.02, residual support = 0.02: HB2 GLN 16 - HN ASN 76 15.71 +/- 6.46 38.143% * 40.8364% (0.28 0.02 0.02) = 45.657% kept HG13 ILE 19 - HN ASN 76 15.17 +/- 2.68 34.249% * 33.2118% (0.23 0.02 0.02) = 33.342% kept HD3 LYS+ 55 - HN ASN 76 19.75 +/- 6.02 27.608% * 25.9518% (0.18 0.02 0.02) = 21.001% kept Distance limit 5.27 A violated in 18 structures by 6.20 A, eliminated. Peak unassigned. Peak 273 (8.29, 8.34, 123.66 ppm): 1 diagonal assignment: * HN ASN 76 - HN ASN 76 (0.07) kept Peak 274 (4.42, 8.24, 123.72 ppm): 11 chemical-shift based assignments, quality = 0.965, support = 2.98, residual support = 10.1: * O HA LYS+ 66 - HN LEU 67 2.45 +/- 0.19 81.099% * 99.3523% (0.97 10.0 2.98 10.07) = 99.986% kept HB THR 24 - HN LEU 67 18.76 +/- 5.70 5.808% * 0.0501% (0.49 1.0 0.02 0.02) = 0.004% HA PRO 116 - HN LEU 67 13.49 +/- 4.01 2.866% * 0.0893% (0.87 1.0 0.02 0.02) = 0.003% HA ASN 57 - HN LEU 67 14.35 +/- 5.88 4.122% * 0.0462% (0.45 1.0 0.02 0.02) = 0.002% HA PRO 112 - HN LEU 67 11.85 +/- 2.96 1.157% * 0.0824% (0.80 1.0 0.02 0.02) = 0.001% HA PRO 86 - HN LEU 67 15.83 +/- 3.67 0.844% * 0.0950% (0.92 1.0 0.02 0.02) = 0.001% HA LYS+ 111 - HN LEU 67 12.76 +/- 3.98 1.467% * 0.0542% (0.53 1.0 0.02 0.02) = 0.001% HA PRO 104 - HN LEU 67 17.18 +/- 5.54 0.800% * 0.0624% (0.61 1.0 0.02 0.02) = 0.001% HA HIS+ 14 - HN LEU 67 20.26 +/- 5.66 0.439% * 0.1020% (0.99 1.0 0.02 0.02) = 0.001% HA THR 95 - HN LEU 67 16.49 +/- 5.01 0.730% * 0.0501% (0.49 1.0 0.02 0.02) = 0.000% HA SER 88 - HN LEU 67 17.32 +/- 4.27 0.669% * 0.0159% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 275 (1.17, 8.24, 123.72 ppm): 5 chemical-shift based assignments, quality = 0.964, support = 1.32, residual support = 34.4: HB2 LEU 74 - HN LEU 67 4.93 +/- 1.42 47.294% * 95.9478% (0.97 1.34 34.82) = 98.695% kept QG2 THR 106 - HN LEU 67 14.63 +/- 6.54 24.264% * 1.4356% (0.97 0.02 0.02) = 0.758% kept HG3 PRO 59 - HN LEU 67 12.65 +/- 5.52 16.033% * 1.0219% (0.69 0.02 0.02) = 0.356% kept HB2 LEU 43 - HN LEU 67 11.95 +/- 2.60 5.170% * 1.3341% (0.90 0.02 0.02) = 0.150% kept QB ALA 33 - HN LEU 67 14.94 +/- 3.97 7.239% * 0.2605% (0.18 0.02 0.02) = 0.041% Reference assignment not found: HB3 LYS+ 66 - HN LEU 67 Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 276 (1.46, 8.24, 123.72 ppm): 7 chemical-shift based assignments, quality = 0.98, support = 4.62, residual support = 87.8: * O HB3 LEU 67 - HN LEU 67 3.38 +/- 0.40 58.147% * 99.6155% (0.98 10.0 4.62 87.85) = 99.954% kept HG3 LYS+ 60 - HN LEU 67 12.83 +/- 5.03 12.146% * 0.0814% (0.80 1.0 0.02 0.02) = 0.017% HG2 PRO 59 - HN LEU 67 12.87 +/- 5.90 9.769% * 0.0814% (0.80 1.0 0.02 0.02) = 0.014% HG13 ILE 48 - HN LEU 67 11.89 +/- 3.21 4.169% * 0.0961% (0.95 1.0 0.02 0.02) = 0.007% HG LEU 90 - HN LEU 67 15.53 +/- 6.58 10.727% * 0.0226% (0.22 1.0 0.02 0.02) = 0.004% QB ALA 70 - HN LEU 67 9.79 +/- 0.66 2.763% * 0.0495% (0.49 1.0 0.02 0.02) = 0.002% HB3 LYS+ 44 - HN LEU 67 12.05 +/- 2.97 2.279% * 0.0535% (0.53 1.0 0.02 0.02) = 0.002% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 277 (0.76, 8.24, 123.72 ppm): 5 chemical-shift based assignments, quality = 0.43, support = 2.88, residual support = 18.5: * HG3 LYS+ 66 - HN LEU 67 4.20 +/- 0.92 45.775% * 64.0718% (0.53 2.65 10.07) = 68.391% kept QD1 ILE 68 - HN LEU 67 4.86 +/- 1.14 39.121% * 34.5032% (0.22 3.37 36.82) = 31.476% kept HG3 LYS+ 44 - HN LEU 67 12.61 +/- 3.14 2.794% * 0.9003% (0.98 0.02 0.02) = 0.059% QG2 ILE 48 - HN LEU 67 10.09 +/- 2.63 5.927% * 0.3429% (0.37 0.02 0.02) = 0.047% QG1 VAL 40 - HN LEU 67 11.14 +/- 3.10 6.384% * 0.1818% (0.20 0.02 0.02) = 0.027% Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 278 (0.90, 8.24, 123.72 ppm): 12 chemical-shift based assignments, quality = 0.966, support = 5.96, residual support = 85.4: * QD1 LEU 67 - HN LEU 67 3.12 +/- 0.88 50.156% * 80.1190% (1.00 6.06 87.85) = 95.265% kept HG12 ILE 68 - HN LEU 67 6.19 +/- 0.84 10.564% * 18.2677% (0.34 4.04 36.82) = 4.575% kept QG1 VAL 47 - HN LEU 67 11.09 +/- 3.16 8.757% * 0.2596% (0.98 0.02 0.02) = 0.054% QG2 VAL 40 - HN LEU 67 11.33 +/- 3.08 5.884% * 0.2505% (0.95 0.02 0.02) = 0.035% QG1 VAL 80 - HN LEU 67 9.74 +/- 2.16 5.169% * 0.1713% (0.65 0.02 0.02) = 0.021% QG2 VAL 80 - HN LEU 67 9.83 +/- 2.14 4.135% * 0.1393% (0.53 0.02 0.02) = 0.014% QG2 VAL 87 - HN LEU 67 14.62 +/- 3.14 1.593% * 0.2505% (0.95 0.02 0.02) = 0.009% HG3 LYS+ 117 - HN LEU 67 14.76 +/- 4.06 1.414% * 0.2642% (1.00 0.02 0.02) = 0.009% QG2 VAL 125 - HN LEU 67 12.41 +/- 3.15 3.658% * 0.0817% (0.31 0.02 0.02) = 0.007% HB2 ARG+ 84 - HN LEU 67 12.35 +/- 3.56 4.161% * 0.0464% (0.18 0.02 0.02) = 0.005% QG2 VAL 105 - HN LEU 67 14.26 +/- 4.49 3.447% * 0.0409% (0.15 0.02 0.02) = 0.003% HG3 LYS+ 110 - HN LEU 67 15.85 +/- 4.61 1.063% * 0.1089% (0.41 0.02 0.02) = 0.003% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 279 (1.07, 8.24, 123.72 ppm): 1 chemical-shift based assignment, quality = 0.764, support = 0.02, residual support = 0.02: QG2 THR 95 - HN LEU 67 13.24 +/- 4.24 100.000% *100.0000% (0.76 0.02 0.02) = 100.000% kept Reference assignment not found: HG LEU 74 - HN LEU 67 Distance limit 5.50 A violated in 19 structures by 7.85 A, eliminated. Peak unassigned. Peak 280 (5.55, 8.24, 123.72 ppm): 1 chemical-shift based assignment, quality = 0.341, support = 5.29, residual support = 87.9: * O HA LEU 67 - HN LEU 67 2.88 +/- 0.06 100.000% *100.0000% (0.34 10.0 5.29 87.85) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 281 (2.03, 8.24, 123.72 ppm): 17 chemical-shift based assignments, quality = 0.514, support = 1.74, residual support = 5.04: HB3 GLU- 75 - HN LEU 67 7.02 +/- 2.80 19.235% * 60.5264% (0.49 1.90 5.61) = 89.928% kept HB3 LYS+ 110 - HN LEU 67 14.95 +/- 4.58 2.450% * 26.8892% (0.80 0.51 0.02) = 5.088% kept HB3 GLU- 45 - HN LEU 67 12.20 +/- 3.21 6.874% * 1.2947% (0.99 0.02 0.02) = 0.687% kept HB3 GLU- 107 - HN LEU 67 17.13 +/- 5.61 6.909% * 1.0911% (0.84 0.02 0.02) = 0.582% kept HG2 PRO 112 - HN LEU 67 9.32 +/- 3.42 8.781% * 0.8082% (0.62 0.02 0.02) = 0.548% kept HG2 PRO 116 - HN LEU 67 13.92 +/- 3.79 6.601% * 1.0460% (0.80 0.02 0.02) = 0.533% kept HB3 PRO 31 - HN LEU 67 16.18 +/- 5.56 4.865% * 1.2607% (0.97 0.02 0.02) = 0.474% kept HG3 PRO 112 - HN LEU 67 9.96 +/- 3.58 8.152% * 0.6873% (0.53 0.02 0.02) = 0.433% kept HB3 MET 118 - HN LEU 67 13.73 +/- 3.91 5.537% * 0.5856% (0.45 0.02 0.02) = 0.250% kept HB3 GLU- 54 - HN LEU 67 18.25 +/- 5.47 2.449% * 1.3034% (1.00 0.02 0.02) = 0.247% kept HB3 GLU- 10 - HN LEU 67 20.89 +/- 4.83 2.347% * 1.2947% (0.99 0.02 0.02) = 0.235% kept HG2 PRO 86 - HN LEU 67 16.02 +/- 3.81 5.730% * 0.4903% (0.38 0.02 0.02) = 0.217% kept HB2 GLU- 18 - HN LEU 67 15.10 +/- 4.32 3.780% * 0.7396% (0.57 0.02 0.02) = 0.216% kept HG3 PRO 86 - HN LEU 67 16.03 +/- 3.40 3.470% * 0.7396% (0.57 0.02 0.02) = 0.198% kept HB2 GLU- 45 - HN LEU 67 12.42 +/- 3.19 5.626% * 0.4032% (0.31 0.02 0.02) = 0.175% kept HG3 GLU- 64 - HN LEU 67 10.03 +/- 1.04 5.357% * 0.2544% (0.19 0.02 0.02) = 0.105% kept HB2 HIS+ 14 - HN LEU 67 19.61 +/- 5.59 1.837% * 0.5856% (0.45 0.02 0.02) = 0.083% Distance limit 5.50 A violated in 0 structures by 0.34 A, kept. Peak 284 (4.43, 8.03, 123.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 285 (2.93, 8.03, 123.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 286 (0.90, 8.12, 123.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 287 (8.11, 8.12, 123.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 288 (1.98, 8.12, 123.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 289 (7.80, 7.80, 123.35 ppm): 1 diagonal assignment: * HN ALA 93 - HN ALA 93 (0.96) kept Peak 290 (1.37, 7.80, 123.35 ppm): 11 chemical-shift based assignments, quality = 0.189, support = 2.41, residual support = 9.72: O QB ALA 93 - HN ALA 93 2.24 +/- 0.20 68.746% * 51.1856% (0.13 10.0 2.51 10.77) = 89.895% kept HB3 LEU 17 - HN ALA 93 7.71 +/- 3.63 15.826% * 20.5495% (0.64 1.0 1.68 0.50) = 8.308% kept QB ALA 11 - HN ALA 93 10.73 +/- 4.68 3.494% * 15.5448% (0.86 1.0 0.95 0.02) = 1.387% kept HB3 LYS+ 20 - HN ALA 93 11.94 +/- 2.80 1.026% * 7.6947% (0.83 1.0 0.49 0.02) = 0.202% kept HG3 LYS+ 81 - HN ALA 93 16.51 +/- 6.66 1.325% * 3.5945% (0.52 1.0 0.36 0.02) = 0.122% kept HG2 LYS+ 78 - HN ALA 93 16.33 +/- 5.73 6.859% * 0.3782% (1.00 1.0 0.02 0.02) = 0.066% QG2 THR 39 - HN ALA 93 10.52 +/- 3.02 1.430% * 0.3578% (0.94 1.0 0.02 0.02) = 0.013% HG13 ILE 68 - HN ALA 93 19.44 +/- 6.52 0.343% * 0.3028% (0.80 1.0 0.02 0.02) = 0.003% HD3 LYS+ 20 - HN ALA 93 13.10 +/- 2.53 0.699% * 0.1419% (0.37 1.0 0.02 0.02) = 0.003% HG3 ARG+ 22 - HN ALA 93 17.84 +/- 2.18 0.165% * 0.1990% (0.52 1.0 0.02 0.02) = 0.001% HG13 ILE 100 - HN ALA 93 21.86 +/- 2.64 0.087% * 0.0512% (0.13 1.0 0.02 0.02) = 0.000% Reference assignment not found: QB ALA 91 - HN ALA 93 Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 291 (4.30, 7.80, 123.35 ppm): 8 chemical-shift based assignments, quality = 0.795, support = 3.26, residual support = 10.7: O HA ALA 93 - HN ALA 93 2.87 +/- 0.08 67.753% * 98.2667% (0.80 10.0 3.27 10.77) = 99.665% kept * HA LEU 90 - HN ALA 93 5.28 +/- 1.11 16.544% * 1.2666% (0.31 1.0 0.67 0.02) = 0.314% kept HA ASP- 36 - HN ALA 93 11.06 +/- 3.53 9.239% * 0.1065% (0.86 1.0 0.02 0.02) = 0.015% HB3 CYS 121 - HN ALA 93 16.44 +/- 7.15 2.887% * 0.0597% (0.48 1.0 0.02 0.02) = 0.003% HA CYS 121 - HN ALA 93 16.26 +/- 6.77 1.518% * 0.0794% (0.64 1.0 0.02 0.02) = 0.002% HA ILE 29 - HN ALA 93 15.95 +/- 2.97 0.621% * 0.1161% (0.94 1.0 0.02 0.02) = 0.001% HA VAL 122 - HN ALA 93 17.94 +/- 6.37 1.284% * 0.0306% (0.25 1.0 0.02 0.02) = 0.001% HA THR 106 - HN ALA 93 25.84 +/- 5.36 0.154% * 0.0744% (0.60 1.0 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 292 (8.46, 7.80, 123.35 ppm): 6 chemical-shift based assignments, quality = 0.918, support = 2.73, residual support = 15.8: * T HN GLY 92 - HN ALA 93 2.35 +/- 0.31 89.016% * 99.6708% (0.92 10.00 2.73 15.82) = 99.993% kept HN GLU- 18 - HN ALA 93 7.60 +/- 2.53 7.262% * 0.0526% (0.48 1.00 0.02 0.14) = 0.004% HN LEU 74 - HN ALA 93 16.38 +/- 6.31 0.984% * 0.0698% (0.64 1.00 0.02 0.02) = 0.001% HN GLU- 10 - HN ALA 93 12.71 +/- 4.52 1.752% * 0.0333% (0.31 1.00 0.02 0.02) = 0.001% HN LYS+ 113 - HN ALA 93 19.04 +/- 6.55 0.832% * 0.0655% (0.60 1.00 0.02 0.02) = 0.001% HN GLU- 107 - HN ALA 93 25.34 +/- 5.71 0.153% * 0.1080% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 293 (3.96, 7.80, 123.35 ppm): 3 chemical-shift based assignments, quality = 0.221, support = 2.59, residual support = 15.8: O HA1 GLY 92 - HN ALA 93 3.32 +/- 0.18 94.536% * 99.4759% (0.22 10.0 2.59 15.82) = 99.985% kept HA1 GLY 114 - HN ALA 93 20.23 +/- 7.81 2.864% * 0.2890% (0.64 1.0 0.02 0.02) = 0.009% HA LEU 74 - HN ALA 93 16.05 +/- 6.22 2.600% * 0.2351% (0.52 1.0 0.02 0.02) = 0.006% Reference assignment not found: HA ALA 93 - HN ALA 93 Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 294 (3.81, 7.80, 123.35 ppm): 5 chemical-shift based assignments, quality = 0.603, support = 2.59, residual support = 15.8: * O HA2 GLY 92 - HN ALA 93 3.35 +/- 0.18 76.761% * 99.4171% (0.60 10.0 2.59 15.82) = 99.957% kept HD3 PRO 86 - HN ALA 93 12.27 +/- 3.88 15.960% * 0.1422% (0.86 1.0 0.02 0.02) = 0.030% HD3 PRO 112 - HN ALA 93 19.04 +/- 5.92 3.909% * 0.1470% (0.89 1.0 0.02 0.02) = 0.008% HD3 PRO 116 - HN ALA 93 18.82 +/- 8.10 2.417% * 0.1312% (0.80 1.0 0.02 0.02) = 0.004% HB3 SER 41 - HN ALA 93 16.38 +/- 3.12 0.953% * 0.1625% (0.99 1.0 0.02 0.02) = 0.002% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 295 (8.23, 7.80, 123.35 ppm): 11 chemical-shift based assignments, quality = 0.85, support = 2.82, residual support = 8.25: * HN VAL 94 - HN ALA 93 4.42 +/- 0.28 57.832% * 40.5430% (0.86 1.00 2.93 8.63) = 95.592% kept T HN GLU- 45 - HN ALA 93 16.55 +/- 3.35 1.747% * 57.6725% (0.60 10.00 0.60 0.02) = 4.108% kept HN GLU- 12 - HN ALA 93 12.36 +/- 5.15 15.079% * 0.1809% (0.56 1.00 0.02 0.02) = 0.111% kept HN ALA 11 - HN ALA 93 12.61 +/- 4.68 9.281% * 0.2195% (0.68 1.00 0.02 0.02) = 0.083% HN LYS+ 81 - HN ALA 93 15.38 +/- 5.60 5.054% * 0.2195% (0.68 1.00 0.02 0.02) = 0.045% HN LEU 67 - HN ALA 93 16.79 +/- 4.76 2.190% * 0.2195% (0.68 1.00 0.02 0.02) = 0.020% HN LYS+ 117 - HN ALA 93 18.74 +/- 8.41 6.592% * 0.0711% (0.22 1.00 0.02 0.02) = 0.019% HN SER 49 - HN ALA 93 19.22 +/- 3.17 0.891% * 0.2950% (0.92 1.00 0.02 0.02) = 0.011% HN GLY 58 - HN ALA 93 22.41 +/- 2.64 0.506% * 0.2559% (0.80 1.00 0.02 0.02) = 0.005% HN VAL 105 - HN ALA 93 25.93 +/- 4.40 0.397% * 0.2669% (0.83 1.00 0.02 0.02) = 0.004% HN THR 106 - HN ALA 93 26.32 +/- 5.10 0.430% * 0.0560% (0.17 1.00 0.02 0.02) = 0.001% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 296 (4.20, 7.80, 123.35 ppm): 4 chemical-shift based assignments, quality = 0.624, support = 0.02, residual support = 0.02: HA ASP- 82 - HN ALA 93 14.99 +/- 5.66 28.233% * 32.7559% (0.80 0.02 0.02) = 40.652% kept HA GLU- 12 - HN ALA 93 12.50 +/- 5.12 38.701% * 13.9538% (0.34 0.02 0.02) = 23.738% kept HA VAL 73 - HN ALA 93 17.26 +/- 7.03 23.455% * 21.5222% (0.52 0.02 0.02) = 22.190% kept HB3 SER 49 - HN ALA 93 21.24 +/- 3.30 9.610% * 31.7682% (0.77 0.02 0.02) = 13.419% kept Distance limit 5.48 A violated in 17 structures by 3.88 A, eliminated. Peak unassigned. Peak 297 (7.58, 7.59, 122.90 ppm): 1 diagonal assignment: * HN LYS+ 78 - HN LYS+ 78 (0.92) kept Peak 298 (8.15, 7.59, 122.90 ppm): 3 chemical-shift based assignments, quality = 0.905, support = 3.79, residual support = 12.1: * T HN SER 77 - HN LYS+ 78 2.99 +/- 0.67 95.333% * 99.7641% (0.90 10.00 3.79 12.13) = 99.995% kept T HN GLY 26 - HN LYS+ 78 19.88 +/- 6.71 1.549% * 0.1782% (0.16 10.00 0.02 0.02) = 0.003% HN SER 41 - HN LYS+ 78 14.43 +/- 5.55 3.118% * 0.0576% (0.52 1.00 0.02 0.02) = 0.002% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 299 (2.38, 7.59, 122.90 ppm): 7 chemical-shift based assignments, quality = 0.923, support = 5.71, residual support = 30.3: * O HB2 LYS+ 78 - HN LYS+ 78 3.17 +/- 0.36 88.184% * 96.5517% (0.92 10.0 5.72 30.34) = 99.835% kept HG2 PRO 112 - HN LYS+ 78 12.91 +/- 4.68 4.369% * 3.0989% (0.66 1.0 0.90 0.02) = 0.159% kept HB3 ASP- 28 - HN LYS+ 78 17.12 +/- 4.76 2.199% * 0.0891% (0.85 1.0 0.02 0.02) = 0.002% HA1 GLY 58 - HN LYS+ 78 16.44 +/- 6.27 2.163% * 0.0675% (0.65 1.0 0.02 0.02) = 0.002% HB3 PRO 35 - HN LYS+ 78 18.06 +/- 4.74 1.097% * 0.0821% (0.78 1.0 0.02 0.02) = 0.001% HB3 GLU- 50 - HN LYS+ 78 17.59 +/- 4.44 0.899% * 0.0838% (0.80 1.0 0.02 0.02) = 0.001% HG3 GLU- 50 - HN LYS+ 78 18.16 +/- 4.80 1.088% * 0.0268% (0.26 1.0 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 300 (4.53, 7.59, 122.90 ppm): 5 chemical-shift based assignments, quality = 0.238, support = 2.21, residual support = 31.1: HB THR 79 - HN LYS+ 78 5.20 +/- 0.64 56.859% * 92.6174% (0.23 2.25 31.66) = 98.273% kept HA ALA 103 - HN LYS+ 78 19.55 +/- 7.97 18.612% * 2.8671% (0.80 0.02 0.02) = 0.996% kept HA LEU 17 - HN LYS+ 78 14.22 +/- 4.91 14.269% * 1.3588% (0.38 0.02 0.02) = 0.362% kept HB THR 46 - HN LYS+ 78 15.72 +/- 4.92 6.821% * 2.6467% (0.74 0.02 0.02) = 0.337% kept HA LYS+ 55 - HN LYS+ 78 19.97 +/- 6.96 3.438% * 0.5100% (0.14 0.02 0.02) = 0.033% Reference assignment not found: HA LYS+ 78 - HN LYS+ 78 Distance limit 4.52 A violated in 0 structures by 0.46 A, kept. Peak 301 (1.62, 7.59, 122.90 ppm): 9 chemical-shift based assignments, quality = 0.913, support = 3.57, residual support = 30.2: * HG3 LYS+ 78 - HN LYS+ 78 4.05 +/- 0.81 60.532% * 96.7335% (0.91 3.58 30.34) = 99.686% kept HB VAL 122 - HN LYS+ 78 9.54 +/- 3.59 17.192% * 0.5154% (0.87 0.02 0.02) = 0.151% kept HG12 ILE 101 - HN LYS+ 78 16.20 +/- 5.67 6.493% * 0.5030% (0.85 0.02 0.02) = 0.056% HB ILE 68 - HN LYS+ 78 11.82 +/- 2.04 4.058% * 0.5154% (0.87 0.02 0.02) = 0.036% HG LEU 43 - HN LYS+ 78 14.27 +/- 4.22 3.329% * 0.5154% (0.87 0.02 0.02) = 0.029% HG LEU 23 - HN LYS+ 78 17.18 +/- 5.54 2.394% * 0.4726% (0.80 0.02 0.02) = 0.019% HD3 LYS+ 32 - HN LYS+ 78 15.89 +/- 4.17 3.667% * 0.2443% (0.41 0.02 0.02) = 0.015% HG2 LYS+ 110 - HN LYS+ 78 18.66 +/- 5.22 0.898% * 0.4164% (0.71 0.02 0.02) = 0.006% HB3 ARG+ 22 - HN LYS+ 78 17.84 +/- 4.31 1.438% * 0.0841% (0.14 0.02 0.02) = 0.002% Distance limit 4.86 A violated in 0 structures by 0.01 A, kept. Peak 302 (2.15, 7.59, 122.90 ppm): 16 chemical-shift based assignments, quality = 0.843, support = 4.44, residual support = 29.9: * O HB3 LYS+ 78 - HN LYS+ 78 3.68 +/- 0.28 42.776% * 92.2942% (0.85 10.0 4.49 30.34) = 98.079% kept HB2 ASP- 82 - HN LYS+ 78 5.70 +/- 1.97 23.002% * 2.8031% (0.28 1.0 1.82 8.29) = 1.602% kept HG2 PRO 112 - HN LYS+ 78 12.91 +/- 4.68 2.612% * 4.2407% (0.87 1.0 0.90 0.02) = 0.275% kept HB3 GLU- 75 - HN LYS+ 78 6.60 +/- 1.43 13.477% * 0.0591% (0.55 1.0 0.02 0.02) = 0.020% HG2 GLU- 64 - HN LYS+ 78 15.35 +/- 5.05 3.062% * 0.0863% (0.80 1.0 0.02 0.02) = 0.007% HG3 GLU- 64 - HN LYS+ 78 15.31 +/- 5.16 2.231% * 0.0997% (0.92 1.0 0.02 0.02) = 0.006% HB VAL 47 - HN LYS+ 78 16.06 +/- 4.06 1.003% * 0.0991% (0.91 1.0 0.02 0.02) = 0.002% HG2 PRO 104 - HN LYS+ 78 20.04 +/- 5.78 1.053% * 0.0801% (0.74 1.0 0.02 0.02) = 0.002% HG2 GLN 102 - HN LYS+ 78 19.21 +/- 6.80 2.071% * 0.0341% (0.31 1.0 0.02 0.02) = 0.002% HA1 GLY 58 - HN LYS+ 78 16.44 +/- 6.27 2.151% * 0.0273% (0.25 1.0 0.02 0.02) = 0.001% HG2 GLN 16 - HN LYS+ 78 16.33 +/- 5.58 2.329% * 0.0198% (0.18 1.0 0.02 0.02) = 0.001% HB3 PRO 35 - HN LYS+ 78 18.06 +/- 4.74 0.757% * 0.0526% (0.49 1.0 0.02 0.02) = 0.001% HB2 ASP- 28 - HN LYS+ 78 17.89 +/- 4.46 0.789% * 0.0487% (0.45 1.0 0.02 0.02) = 0.001% HG2 GLU- 45 - HN LYS+ 78 16.22 +/- 3.97 0.844% * 0.0223% (0.21 1.0 0.02 0.02) = 0.000% HB3 PRO 104 - HN LYS+ 78 20.36 +/- 6.19 0.941% * 0.0175% (0.16 1.0 0.02 0.02) = 0.000% HB VAL 99 - HN LYS+ 78 16.07 +/- 3.67 0.901% * 0.0154% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 303 (1.37, 7.59, 122.90 ppm): 9 chemical-shift based assignments, quality = 0.898, support = 4.13, residual support = 28.8: * HG2 LYS+ 78 - HN LYS+ 78 4.28 +/- 0.64 59.294% * 80.1217% (0.90 4.29 30.34) = 94.859% kept QG2 THR 39 - HN LYS+ 78 10.94 +/- 5.39 13.902% * 18.0151% (0.80 1.09 0.02) = 5.001% kept HG3 LYS+ 81 - HN LYS+ 78 9.01 +/- 1.35 7.956% * 0.2464% (0.60 0.02 1.92) = 0.039% HB3 LEU 17 - HN LYS+ 78 13.99 +/- 4.86 5.053% * 0.2911% (0.71 0.02 0.02) = 0.029% HG13 ILE 68 - HN LYS+ 78 11.59 +/- 2.46 5.283% * 0.2616% (0.63 0.02 0.02) = 0.028% HB3 LYS+ 20 - HN LYS+ 78 15.50 +/- 3.41 2.430% * 0.3516% (0.85 0.02 0.02) = 0.017% QB ALA 11 - HN LYS+ 78 17.64 +/- 3.70 1.534% * 0.3603% (0.87 0.02 0.02) = 0.011% HG3 ARG+ 22 - HN LYS+ 78 18.43 +/- 4.54 2.228% * 0.2464% (0.60 0.02 0.02) = 0.011% HD3 LYS+ 20 - HN LYS+ 78 16.40 +/- 3.93 2.320% * 0.1059% (0.26 0.02 0.02) = 0.005% Distance limit 5.10 A violated in 0 structures by 0.01 A, kept. Peak 304 (6.73, 7.59, 122.90 ppm): 2 chemical-shift based assignments, quality = 0.828, support = 1.0, residual support = 3.05: * QE TYR 83 - HN LYS+ 78 4.03 +/- 1.77 91.801% * 98.8416% (0.83 1.00 3.05) = 99.895% kept HZ3 TRP 51 - HN LYS+ 78 17.24 +/- 5.70 8.199% * 1.1584% (0.49 0.02 0.02) = 0.105% kept Distance limit 5.50 A violated in 2 structures by 0.32 A, kept. Peak 305 (4.76, 8.28, 122.94 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 306 (4.27, 8.28, 122.94 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 307 (4.31, 8.31, 122.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 308 (4.75, 8.31, 122.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 309 (8.22, 8.22, 123.05 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 310 (1.80, 8.22, 123.05 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 311 (8.93, 8.94, 123.00 ppm): 1 diagonal assignment: * HN PHE 21 - HN PHE 21 (0.92) kept Peak 312 (4.70, 8.94, 123.00 ppm): 7 chemical-shift based assignments, quality = 0.457, support = 3.01, residual support = 17.5: O HA LYS+ 20 - HN PHE 21 2.40 +/- 0.15 71.223% * 80.1096% (0.45 10.0 3.06 17.77) = 97.691% kept * HA2 GLY 30 - HN PHE 21 4.95 +/- 1.56 22.947% * 4.0058% (0.76 1.0 0.59 0.02) = 1.574% kept HA VAL 99 - HN PHE 21 8.29 +/- 2.16 2.768% * 15.3467% (1.00 1.0 1.72 14.61) = 0.727% kept HA THR 39 - HN PHE 21 11.25 +/- 2.52 1.153% * 0.1492% (0.83 1.0 0.02 0.02) = 0.003% HA THR 61 - HN PHE 21 13.17 +/- 2.54 0.809% * 0.1690% (0.94 1.0 0.02 0.02) = 0.002% HA GLN 16 - HN PHE 21 13.63 +/- 2.32 0.571% * 0.1751% (0.98 1.0 0.02 0.02) = 0.002% HA ASN 89 - HN PHE 21 16.53 +/- 4.26 0.528% * 0.0446% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 313 (1.35, 8.94, 123.00 ppm): 7 chemical-shift based assignments, quality = 0.441, support = 3.54, residual support = 16.2: * HB3 LYS+ 20 - HN PHE 21 3.48 +/- 0.68 52.847% * 56.7941% (0.41 3.93 17.77) = 85.111% kept HG3 ARG+ 22 - HN PHE 21 6.93 +/- 0.99 12.129% * 35.2302% (0.73 1.38 6.57) = 12.118% kept QG2 THR 46 - HN PHE 21 6.96 +/- 1.40 13.560% * 6.6665% (0.15 1.23 9.43) = 2.563% kept HG3 LYS+ 81 - HN PHE 21 16.97 +/- 5.90 6.449% * 0.5105% (0.73 0.02 0.02) = 0.093% HB3 LEU 17 - HN PHE 21 10.24 +/- 2.41 6.624% * 0.4264% (0.61 0.02 0.02) = 0.080% HG2 LYS+ 78 - HN PHE 21 16.76 +/- 4.79 6.442% * 0.1085% (0.15 0.02 0.02) = 0.020% QB ALA 11 - HN PHE 21 14.81 +/- 3.48 1.949% * 0.2638% (0.37 0.02 0.02) = 0.015% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 314 (9.29, 8.94, 123.00 ppm): 2 chemical-shift based assignments, quality = 0.766, support = 2.45, residual support = 48.1: * T HN ILE 29 - HN PHE 21 3.13 +/- 1.31 79.622% * 95.2628% (0.76 10.00 2.47 48.72) = 98.743% kept HN LEU 23 - HN PHE 21 6.23 +/- 0.48 20.378% * 4.7372% (1.00 1.00 0.76 1.04) = 1.257% kept Distance limit 5.25 A violated in 0 structures by 0.03 A, kept. Peak 315 (2.74, 8.94, 123.00 ppm): 4 chemical-shift based assignments, quality = 0.798, support = 4.63, residual support = 36.5: * O HB3 PHE 21 - HN PHE 21 3.35 +/- 0.51 34.681% * 73.1629% (0.73 10.0 4.41 47.39) = 63.221% kept HE3 LYS+ 20 - HN PHE 21 2.61 +/- 0.81 62.981% * 23.3269% (0.92 1.0 5.02 17.77) = 36.605% kept HA1 GLY 58 - HN PHE 21 11.03 +/- 2.34 2.029% * 3.4149% (0.95 1.0 0.72 0.56) = 0.173% kept HB3 ASP- 115 - HN PHE 21 17.73 +/- 3.30 0.308% * 0.0953% (0.94 1.0 0.02 0.02) = 0.001% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 316 (6.89, 8.94, 123.00 ppm): 3 chemical-shift based assignments, quality = 0.979, support = 4.67, residual support = 47.4: * QD PHE 21 - HN PHE 21 2.98 +/- 0.65 98.069% * 99.2478% (0.98 4.67 47.39) = 99.993% kept HD21 ASN 119 - HN PHE 21 17.99 +/- 3.90 1.011% * 0.3761% (0.87 0.02 0.02) = 0.004% HD22 ASN 15 - HN PHE 21 15.34 +/- 1.82 0.920% * 0.3761% (0.87 0.02 0.02) = 0.004% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 317 (0.98, 8.94, 123.00 ppm): 2 chemical-shift based assignments, quality = 0.253, support = 3.9, residual support = 14.6: QG2 VAL 99 - HN PHE 21 5.70 +/- 2.18 59.417% * 80.7502% (0.25 4.38 14.61) = 85.998% kept QG1 VAL 99 - HN PHE 21 6.61 +/- 1.91 40.583% * 19.2498% (0.28 0.94 14.61) = 14.002% kept Distance limit 5.38 A violated in 2 structures by 0.55 A, kept. Peak 318 (5.26, 8.94, 123.00 ppm): 1 chemical-shift based assignment, quality = 0.866, support = 4.1, residual support = 47.4: * O HA PHE 21 - HN PHE 21 2.92 +/- 0.02 100.000% *100.0000% (0.87 10.0 4.10 47.39) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 319 (1.80, 8.20, 122.83 ppm): 11 chemical-shift based assignments, quality = 0.114, support = 1.34, residual support = 6.7: HD3 LYS+ 117 - HN LYS+ 117 4.50 +/- 0.46 44.291% * 16.3496% (0.05 1.62 12.36) = 40.687% kept HG3 LYS+ 63 - HN LYS+ 117 16.71 +/- 8.64 14.009% * 42.6709% (0.14 1.53 3.15) = 33.588% kept HB3 LYS+ 63 - HN LYS+ 117 16.61 +/- 8.01 12.581% * 27.3062% (0.19 0.75 3.15) = 19.302% kept HG2 PRO 31 - HN LYS+ 117 18.66 +/- 6.85 9.968% * 10.7086% (0.15 0.37 0.02) = 5.997% kept HB2 GLU- 109 - HN LYS+ 117 16.16 +/- 4.16 6.475% * 0.4123% (0.11 0.02 0.02) = 0.150% kept HD3 LYS+ 72 - HN LYS+ 117 14.86 +/- 4.11 3.356% * 0.3265% (0.08 0.02 0.02) = 0.062% HB3 LYS+ 108 - HN LYS+ 117 17.81 +/- 4.58 1.466% * 0.7282% (0.19 0.02 0.02) = 0.060% HG3 ARG+ 53 - HN LYS+ 117 22.31 +/- 7.17 2.085% * 0.4417% (0.11 0.02 0.02) = 0.052% HB3 GLU- 18 - HN LYS+ 117 18.13 +/- 6.75 3.131% * 0.2484% (0.06 0.02 0.02) = 0.044% HB3 ARG+ 84 - HN LYS+ 117 17.99 +/- 4.47 1.284% * 0.5831% (0.15 0.02 0.02) = 0.042% HG3 LYS+ 108 - HN LYS+ 117 17.95 +/- 4.49 1.353% * 0.2247% (0.06 0.02 0.02) = 0.017% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 320 (8.21, 8.20, 122.83 ppm): 1 diagonal assignment: HN LYS+ 117 - HN LYS+ 117 (0.17) kept Peak 321 (0.86, 8.20, 122.83 ppm): 7 chemical-shift based assignments, quality = 0.0643, support = 1.98, residual support = 12.3: HG2 LYS+ 117 - HN LYS+ 117 3.71 +/- 0.67 71.272% * 91.5044% (0.06 2.00 12.36) = 99.241% kept QD1 LEU 90 - HN LYS+ 117 15.92 +/- 6.32 13.467% * 2.5376% (0.18 0.02 0.02) = 0.520% kept QG2 VAL 13 - HN LYS+ 117 16.84 +/- 7.60 3.514% * 1.6271% (0.11 0.02 0.02) = 0.087% QG2 ILE 100 - HN LYS+ 117 17.93 +/- 4.19 1.486% * 2.4763% (0.17 0.02 0.02) = 0.056% QG2 VAL 125 - HN LYS+ 117 13.73 +/- 3.47 3.402% * 0.9150% (0.06 0.02 0.02) = 0.047% QG1 VAL 13 - HN LYS+ 117 17.05 +/- 8.25 4.434% * 0.4698% (0.03 0.02 0.02) = 0.032% QD1 ILE 29 - HN LYS+ 117 15.35 +/- 4.55 2.425% * 0.4698% (0.03 0.02 0.02) = 0.017% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 322 (1.75, 8.36, 122.79 ppm): 5 chemical-shift based assignments, quality = 0.874, support = 0.02, residual support = 0.02: HB3 LEU 23 - HN LYS+ 108 18.33 +/- 6.43 26.483% * 23.2546% (0.92 0.02 0.02) = 29.992% kept HB ILE 48 - HN LYS+ 108 17.76 +/- 4.66 26.145% * 20.1717% (0.80 0.02 0.02) = 25.684% kept HB2 LYS+ 117 - HN LYS+ 108 19.97 +/- 4.72 18.530% * 23.8300% (0.95 0.02 0.02) = 21.504% kept HB2 LEU 17 - HN LYS+ 108 22.50 +/- 6.55 14.210% * 24.9685% (0.99 0.02 0.02) = 17.279% kept HB3 GLU- 18 - HN LYS+ 108 22.58 +/- 5.49 14.632% * 7.7753% (0.31 0.02 0.02) = 5.541% kept Distance limit 4.61 A violated in 20 structures by 8.25 A, eliminated. Peak unassigned. Peak 323 (4.25, 8.36, 122.79 ppm): 23 chemical-shift based assignments, quality = 0.866, support = 3.02, residual support = 12.0: * O HA LYS+ 108 - HN LYS+ 108 2.44 +/- 0.27 55.536% * 48.7251% (0.87 10.0 3.38 15.74) = 64.002% kept O HA GLU- 107 - HN LYS+ 108 3.15 +/- 0.50 30.901% * 48.7251% (0.87 10.0 2.39 5.37) = 35.611% kept HA GLU- 109 - HN LYS+ 108 5.18 +/- 0.71 8.400% * 1.9336% (0.41 1.0 1.67 6.46) = 0.384% kept HA GLU- 64 - HN LYS+ 108 16.61 +/- 5.64 0.589% * 0.0296% (0.53 1.0 0.02 0.02) = 0.000% HA ASN 76 - HN LYS+ 108 18.12 +/- 5.60 0.276% * 0.0504% (0.90 1.0 0.02 0.02) = 0.000% HA ALA 42 - HN LYS+ 108 21.27 +/- 6.04 0.352% * 0.0386% (0.69 1.0 0.02 0.02) = 0.000% HA SER 49 - HN LYS+ 108 17.95 +/- 5.76 0.294% * 0.0341% (0.61 1.0 0.02 0.02) = 0.000% HA VAL 65 - HN LYS+ 108 16.36 +/- 5.89 0.633% * 0.0140% (0.25 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN LYS+ 108 19.65 +/- 3.79 0.155% * 0.0560% (1.00 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HN LYS+ 108 17.01 +/- 3.80 0.258% * 0.0318% (0.57 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN LYS+ 108 17.20 +/- 6.03 0.374% * 0.0196% (0.35 1.0 0.02 0.02) = 0.000% HA GLU- 18 - HN LYS+ 108 22.68 +/- 5.39 0.207% * 0.0318% (0.57 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HN LYS+ 108 23.83 +/- 5.77 0.132% * 0.0487% (0.87 1.0 0.02 0.02) = 0.000% HA ASN 119 - HN LYS+ 108 19.87 +/- 3.36 0.131% * 0.0487% (0.87 1.0 0.02 0.02) = 0.000% HA GLU- 10 - HN LYS+ 108 28.62 +/- 7.75 0.099% * 0.0487% (0.87 1.0 0.02 0.02) = 0.000% HA ALA 11 - HN LYS+ 108 28.83 +/- 7.87 0.086% * 0.0531% (0.95 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HN LYS+ 108 22.98 +/- 4.78 0.096% * 0.0469% (0.84 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HN LYS+ 108 21.00 +/- 5.24 0.363% * 0.0111% (0.20 1.0 0.02 0.02) = 0.000% HA VAL 94 - HN LYS+ 108 22.54 +/- 6.21 0.407% * 0.0098% (0.18 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN LYS+ 108 20.58 +/- 6.22 0.347% * 0.0111% (0.20 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HN LYS+ 108 19.57 +/- 3.86 0.168% * 0.0111% (0.20 1.0 0.02 0.02) = 0.000% HA SER 85 - HN LYS+ 108 22.28 +/- 4.57 0.132% * 0.0111% (0.20 1.0 0.02 0.02) = 0.000% HA GLU- 12 - HN LYS+ 108 28.47 +/- 7.18 0.062% * 0.0098% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 324 (4.74, 8.36, 122.79 ppm): 4 chemical-shift based assignments, quality = 0.418, support = 0.02, residual support = 0.02: HA LYS+ 20 - HN LYS+ 108 19.34 +/- 5.83 25.219% * 45.9902% (0.61 0.02 0.02) = 47.521% kept HA2 GLY 30 - HN LYS+ 108 19.23 +/- 4.83 24.200% * 23.4032% (0.31 0.02 0.02) = 23.205% kept HA THR 61 - HN LYS+ 108 17.74 +/- 5.03 33.558% * 11.6994% (0.15 0.02 0.02) = 16.086% kept HA THR 39 - HN LYS+ 108 22.46 +/- 4.67 17.024% * 18.9071% (0.25 0.02 0.02) = 13.188% kept Distance limit 4.93 A violated in 20 structures by 8.61 A, eliminated. Peak unassigned. Peak 325 (1.42, 8.36, 122.79 ppm): 12 chemical-shift based assignments, quality = 0.675, support = 0.444, residual support = 0.276: HG LEU 67 - HN LYS+ 108 16.53 +/- 6.14 15.684% * 30.8283% (0.57 0.56 0.50) = 36.063% kept HD3 LYS+ 113 - HN LYS+ 108 13.43 +/- 3.86 14.024% * 33.3059% (0.87 0.39 0.02) = 34.837% kept HG13 ILE 100 - HN LYS+ 108 16.48 +/- 5.54 13.592% * 23.0360% (0.53 0.45 0.38) = 23.353% kept HG3 LYS+ 113 - HN LYS+ 108 12.77 +/- 3.28 14.733% * 1.4936% (0.76 0.02 0.02) = 1.641% kept HD3 LYS+ 44 - HN LYS+ 108 20.68 +/- 5.42 8.013% * 1.9543% (1.00 0.02 0.02) = 1.168% kept HG3 LYS+ 55 - HN LYS+ 108 22.20 +/- 5.34 4.699% * 1.6324% (0.84 0.02 0.02) = 0.572% kept QG2 THR 38 - HN LYS+ 108 19.70 +/- 4.55 4.013% * 1.8487% (0.95 0.02 0.02) = 0.553% kept QB ALA 91 - HN LYS+ 108 21.21 +/- 4.97 3.690% * 1.9156% (0.98 0.02 0.02) = 0.527% kept HG LEU 90 - HN LYS+ 108 23.77 +/- 8.10 5.400% * 1.0282% (0.53 0.02 0.02) = 0.414% kept HD3 LYS+ 20 - HN LYS+ 108 19.63 +/- 6.84 10.066% * 0.4351% (0.22 0.02 0.02) = 0.327% kept QB ALA 93 - HN LYS+ 108 20.57 +/- 4.57 3.834% * 1.0282% (0.53 0.02 0.02) = 0.294% kept QB ALA 37 - HN LYS+ 108 22.56 +/- 3.92 2.252% * 1.4936% (0.76 0.02 0.02) = 0.251% kept Reference assignment not found: HG3 LYS+ 108 - HN LYS+ 108 Distance limit 5.50 A violated in 11 structures by 2.75 A, kept. Not enough total support, support cutoff is 0.48 Peak unassigned. Peak 326 (8.34, 8.36, 122.79 ppm): 1 diagonal assignment: * HN LYS+ 108 - HN LYS+ 108 (0.61) kept Peak 327 (2.00, 8.36, 122.79 ppm): 14 chemical-shift based assignments, quality = 0.499, support = 2.72, residual support = 13.8: * O HB2 LYS+ 108 - HN LYS+ 108 3.31 +/- 0.53 44.806% * 80.6598% (0.45 10.0 2.71 15.74) = 81.674% kept HB3 GLU- 107 - HN LYS+ 108 3.25 +/- 0.53 45.292% * 17.8774% (0.73 1.0 2.74 5.37) = 18.299% kept HG3 PRO 112 - HN LYS+ 108 11.85 +/- 2.12 1.995% * 0.1736% (0.97 1.0 0.02 0.02) = 0.008% HG2 PRO 112 - HN LYS+ 108 11.80 +/- 2.47 2.125% * 0.0998% (0.55 1.0 0.02 0.02) = 0.005% HB2 GLU- 18 - HN LYS+ 108 22.26 +/- 5.73 1.132% * 0.1702% (0.95 1.0 0.02 0.02) = 0.004% HB3 PRO 31 - HN LYS+ 108 20.51 +/- 6.15 0.800% * 0.0947% (0.53 1.0 0.02 0.02) = 0.002% HB3 GLU- 45 - HN LYS+ 108 19.45 +/- 6.49 1.339% * 0.0555% (0.31 1.0 0.02 0.02) = 0.002% HG2 PRO 116 - HN LYS+ 108 17.71 +/- 3.86 0.510% * 0.1375% (0.76 1.0 0.02 0.02) = 0.002% HB3 MET 118 - HN LYS+ 108 20.73 +/- 4.48 0.368% * 0.1783% (0.99 1.0 0.02 0.02) = 0.001% HG2 PRO 86 - HN LYS+ 108 24.36 +/- 4.90 0.212% * 0.1799% (1.00 1.0 0.02 0.02) = 0.001% HB2 HIS+ 14 - HN LYS+ 108 27.29 +/- 6.82 0.206% * 0.1783% (0.99 1.0 0.02 0.02) = 0.001% HB3 GLU- 10 - HN LYS+ 108 28.34 +/- 7.72 0.342% * 0.0807% (0.45 1.0 0.02 0.02) = 0.001% HB3 GLU- 54 - HN LYS+ 108 23.73 +/- 6.00 0.439% * 0.0614% (0.34 1.0 0.02 0.02) = 0.001% HB3 GLU- 75 - HN LYS+ 108 16.71 +/- 4.01 0.434% * 0.0529% (0.29 1.0 0.02 0.02) = 0.001% Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 328 (3.99, 8.43, 122.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 329 (3.06, 8.43, 122.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 330 (0.82, 8.43, 122.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 331 (3.18, 8.43, 122.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 332 (8.10, 8.11, 122.55 ppm): 2 diagonal assignments: HN VAL 122 - HN VAL 122 (0.73) kept HN CYS 121 - HN CYS 121 (0.19) kept Peak 333 (1.95, 8.11, 122.55 ppm): 22 chemical-shift based assignments, quality = 0.335, support = 2.17, residual support = 8.75: HG2 PRO 112 - HN VAL 122 6.42 +/- 5.73 22.318% * 16.4568% (0.30 2.81 20.73) = 36.023% kept HB2 GLU- 75 - HN VAL 122 6.83 +/- 2.34 9.313% * 19.5392% (0.50 1.99 2.08) = 17.847% kept HB2 GLU- 75 - HN CYS 121 7.29 +/- 2.43 11.521% * 10.6242% (0.23 2.32 2.16) = 12.004% kept HB VAL 13 - HN CYS 121 18.86 +/- 8.32 8.930% * 12.8455% (0.34 1.95 2.32) = 11.251% kept HG2 PRO 112 - HN CYS 121 7.98 +/- 4.73 11.573% * 5.8835% (0.14 2.16 5.26) = 6.678% kept HB VAL 73 - HN VAL 122 7.56 +/- 2.04 4.664% * 11.0022% (0.41 1.36 0.51) = 5.033% kept HB VAL 73 - HN CYS 121 7.62 +/- 2.56 8.771% * 4.7805% (0.19 1.27 0.32) = 4.113% kept HB2 PRO 116 - HN VAL 122 10.96 +/- 3.91 9.715% * 3.6553% (0.27 0.68 0.02) = 3.483% kept HG3 PRO 116 - HN VAL 122 10.71 +/- 3.75 2.975% * 10.1046% (0.73 0.71 0.02) = 2.949% kept HB VAL 13 - HN VAL 122 20.09 +/- 7.87 1.445% * 2.8578% (0.72 0.20 0.02) = 0.405% kept HG3 PRO 116 - HN CYS 121 9.70 +/- 2.86 1.617% * 0.5307% (0.34 0.08 0.02) = 0.084% HB2 PRO 116 - HN CYS 121 9.64 +/- 3.02 2.776% * 0.2210% (0.13 0.09 0.02) = 0.060% HG3 PRO 31 - HN VAL 122 16.87 +/- 5.56 0.705% * 0.2569% (0.65 0.02 0.02) = 0.018% HB3 GLU- 109 - HN VAL 122 14.01 +/- 5.71 0.648% * 0.2710% (0.69 0.02 0.02) = 0.017% HG3 PRO 31 - HN CYS 121 17.06 +/- 5.25 0.822% * 0.1194% (0.30 0.02 0.02) = 0.010% HB3 GLU- 109 - HN CYS 121 15.23 +/- 5.10 0.592% * 0.1259% (0.32 0.02 0.02) = 0.007% HB3 LYS+ 55 - HN VAL 122 19.88 +/- 5.36 0.291% * 0.2485% (0.63 0.02 0.02) = 0.007% HG3 PRO 104 - HN VAL 122 18.88 +/- 4.00 0.209% * 0.1394% (0.36 0.02 0.02) = 0.003% HB3 LYS+ 55 - HN CYS 121 20.29 +/- 5.44 0.234% * 0.1155% (0.29 0.02 0.02) = 0.003% HB2 GLU- 10 - HN VAL 122 21.08 +/- 6.27 0.221% * 0.1075% (0.27 0.02 0.02) = 0.002% HB2 GLU- 10 - HN CYS 121 19.80 +/- 7.14 0.403% * 0.0500% (0.13 0.02 0.02) = 0.002% HG3 PRO 104 - HN CYS 121 19.59 +/- 4.87 0.254% * 0.0648% (0.17 0.02 0.02) = 0.002% Distance limit 5.41 A violated in 0 structures by 0.00 A, kept. Peak 334 (0.88, 8.11, 122.55 ppm): 18 chemical-shift based assignments, quality = 0.472, support = 0.361, residual support = 0.387: QG2 VAL 125 - HN VAL 122 8.07 +/- 2.26 9.571% * 35.8508% (0.73 0.43 0.84) = 39.989% kept QD1 LEU 67 - HN VAL 122 5.79 +/- 1.73 16.169% * 10.0719% (0.27 0.32 0.02) = 18.979% kept QG2 VAL 125 - HN CYS 121 9.66 +/- 2.39 6.932% * 18.4456% (0.34 0.48 0.29) = 14.901% kept QD1 LEU 67 - HN CYS 121 6.17 +/- 2.08 14.922% * 5.2996% (0.13 0.37 0.02) = 9.216% kept QG1 VAL 80 - HN VAL 122 10.58 +/- 3.49 5.850% * 7.6959% (0.63 0.11 0.02) = 5.247% kept QD1 LEU 90 - HN VAL 122 13.47 +/- 6.50 8.192% * 4.1640% (0.36 0.10 0.02) = 3.975% kept QG1 VAL 80 - HN CYS 121 10.43 +/- 3.50 5.870% * 3.6355% (0.29 0.11 0.02) = 2.487% kept HG3 LYS+ 117 - HN VAL 122 12.33 +/- 2.47 2.366% * 7.7658% (0.23 0.30 0.02) = 2.141% kept QD1 LEU 90 - HN CYS 121 13.35 +/- 6.39 6.658% * 1.9117% (0.17 0.10 0.02) = 1.483% kept QG2 VAL 40 - HN VAL 122 14.00 +/- 3.78 6.554% * 0.8723% (0.38 0.02 0.02) = 0.666% kept QG2 VAL 40 - HN CYS 121 13.80 +/- 4.11 5.070% * 0.4053% (0.18 0.02 0.02) = 0.239% kept QG2 VAL 87 - HN VAL 122 15.11 +/- 4.10 1.471% * 0.8723% (0.38 0.02 0.02) = 0.150% kept QG2 ILE 100 - HN VAL 122 15.42 +/- 4.75 1.377% * 0.8723% (0.38 0.02 0.02) = 0.140% kept HG3 LYS+ 117 - HN CYS 121 10.29 +/- 2.18 4.169% * 0.2378% (0.10 0.02 0.02) = 0.116% kept QG1 VAL 47 - HN VAL 122 13.85 +/- 3.02 1.262% * 0.7433% (0.33 0.02 0.02) = 0.109% kept QG2 VAL 87 - HN CYS 121 15.10 +/- 3.80 1.303% * 0.4053% (0.18 0.02 0.02) = 0.062% QG2 ILE 100 - HN CYS 121 16.14 +/- 4.80 1.184% * 0.4053% (0.18 0.02 0.02) = 0.056% QG1 VAL 47 - HN CYS 121 13.91 +/- 3.09 1.079% * 0.3454% (0.15 0.02 0.02) = 0.043% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough total support, support cutoff is 0.48 Peak unassigned. Peak 335 (3.93, 8.11, 122.55 ppm): 8 chemical-shift based assignments, quality = 0.468, support = 2.6, residual support = 13.1: HA LEU 74 - HN VAL 122 4.32 +/- 1.94 39.710% * 65.7486% (0.56 2.56 13.32) = 70.068% kept HA LEU 74 - HN CYS 121 4.89 +/- 1.84 34.138% * 32.4862% (0.26 2.72 12.53) = 29.763% kept HA1 GLY 114 - HN VAL 122 10.68 +/- 4.92 5.266% * 0.4350% (0.47 0.02 0.02) = 0.061% HB2 SER 77 - HN VAL 122 9.23 +/- 3.19 12.140% * 0.1870% (0.20 0.02 0.02) = 0.061% HA1 GLY 114 - HN CYS 121 10.37 +/- 3.77 2.964% * 0.2021% (0.22 0.02 0.02) = 0.016% HB THR 96 - HN VAL 122 18.48 +/- 4.88 0.747% * 0.5833% (0.63 0.02 0.02) = 0.012% HB THR 96 - HN CYS 121 18.35 +/- 5.80 1.327% * 0.2710% (0.29 0.02 0.02) = 0.010% HB2 SER 77 - HN CYS 121 9.37 +/- 2.75 3.708% * 0.0869% (0.09 0.02 0.02) = 0.009% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 336 (2.36, 8.11, 122.55 ppm): 14 chemical-shift based assignments, quality = 0.525, support = 2.69, residual support = 18.2: HG2 PRO 112 - HN VAL 122 6.42 +/- 5.73 34.250% * 70.0015% (0.58 2.81 20.73) = 84.106% kept HG2 PRO 112 - HN CYS 121 7.98 +/- 4.73 17.052% * 25.0262% (0.27 2.16 5.26) = 14.970% kept HB2 TYR 83 - HN VAL 122 9.32 +/- 3.21 10.580% * 1.6762% (0.11 0.34 0.41) = 0.622% kept HB2 TYR 83 - HN CYS 121 9.34 +/- 3.16 12.810% * 0.2602% (0.05 0.11 0.02) = 0.117% kept HB2 LYS+ 78 - HN VAL 122 10.79 +/- 2.92 9.036% * 0.1407% (0.16 0.02 0.02) = 0.045% HB3 PRO 35 - HN VAL 122 19.78 +/- 4.16 1.612% * 0.5885% (0.68 0.02 0.02) = 0.033% HA1 GLY 58 - HN VAL 122 16.89 +/- 4.99 2.160% * 0.4095% (0.47 0.02 0.02) = 0.031% HG3 GLU- 50 - HN VAL 122 18.39 +/- 4.21 0.838% * 0.6265% (0.72 0.02 0.02) = 0.018% HB2 LYS+ 78 - HN CYS 121 10.90 +/- 2.99 6.710% * 0.0654% (0.08 0.02 0.02) = 0.015% HB3 PRO 35 - HN CYS 121 18.85 +/- 4.75 1.371% * 0.2734% (0.32 0.02 0.02) = 0.013% HB3 GLU- 50 - HN VAL 122 17.61 +/- 3.82 1.171% * 0.3077% (0.36 0.02 0.02) = 0.013% HA1 GLY 58 - HN CYS 121 17.34 +/- 5.08 1.145% * 0.1903% (0.22 0.02 0.02) = 0.008% HG3 GLU- 50 - HN CYS 121 18.86 +/- 3.83 0.555% * 0.2911% (0.34 0.02 0.02) = 0.006% HB3 GLU- 50 - HN CYS 121 18.02 +/- 3.50 0.710% * 0.1429% (0.17 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 337 (2.18, 8.11, 122.55 ppm): 30 chemical-shift based assignments, quality = 0.617, support = 2.45, residual support = 14.6: HG2 PRO 112 - HN VAL 122 6.42 +/- 5.73 27.168% * 40.3494% (0.71 2.81 20.73) = 66.061% kept HB2 ASP- 82 - HN VAL 122 11.22 +/- 3.86 10.002% * 19.1523% (0.73 1.30 0.65) = 11.544% kept HG2 PRO 112 - HN CYS 121 7.98 +/- 4.73 12.906% * 14.4253% (0.33 2.16 5.26) = 11.219% kept HB3 GLU- 75 - HN VAL 122 6.57 +/- 1.95 11.292% * 10.5119% (0.27 1.92 2.08) = 7.153% kept HB3 GLU- 75 - HN CYS 121 7.07 +/- 1.90 8.981% * 4.9203% (0.13 1.94 2.16) = 2.663% kept HB2 ASP- 82 - HN CYS 121 11.41 +/- 3.11 3.036% * 5.7439% (0.34 0.84 0.02) = 1.051% kept HG2 MET 126 - HN VAL 122 13.84 +/- 1.85 0.851% * 1.4800% (0.30 0.24 0.02) = 0.076% HG2 GLN 16 - HN VAL 122 16.99 +/- 7.16 2.512% * 0.2790% (0.69 0.02 0.02) = 0.042% HG2 GLU- 64 - HN VAL 122 14.03 +/- 4.75 1.905% * 0.2890% (0.72 0.02 0.02) = 0.033% HG2 GLN 16 - HN CYS 121 16.03 +/- 7.43 3.537% * 0.1296% (0.32 0.02 0.02) = 0.028% HG3 GLU- 64 - HN VAL 122 14.29 +/- 4.52 1.627% * 0.2725% (0.67 0.02 0.02) = 0.027% HG2 GLN 102 - HN VAL 122 18.47 +/- 5.76 0.701% * 0.2949% (0.73 0.02 0.02) = 0.012% HB3 PRO 35 - HN VAL 122 19.78 +/- 4.16 1.106% * 0.1842% (0.46 0.02 0.02) = 0.012% HA1 GLY 58 - HN VAL 122 16.89 +/- 4.99 1.762% * 0.0904% (0.22 0.02 0.02) = 0.010% HB VAL 99 - HN VAL 122 16.47 +/- 3.33 0.596% * 0.2645% (0.65 0.02 0.02) = 0.010% HG2 GLU- 64 - HN CYS 121 14.90 +/- 4.25 1.118% * 0.1343% (0.33 0.02 0.02) = 0.009% HG3 GLU- 64 - HN CYS 121 15.15 +/- 4.07 0.829% * 0.1266% (0.31 0.02 0.02) = 0.006% HG2 GLN 102 - HN CYS 121 19.22 +/- 6.15 0.757% * 0.1370% (0.34 0.02 0.02) = 0.006% HB3 LYS+ 78 - HN VAL 122 11.53 +/- 2.79 1.790% * 0.0516% (0.13 0.02 0.02) = 0.006% HB VAL 99 - HN CYS 121 16.96 +/- 3.74 0.614% * 0.1229% (0.30 0.02 0.02) = 0.005% HB3 PRO 104 - HN VAL 122 19.28 +/- 4.14 0.274% * 0.2722% (0.67 0.02 0.02) = 0.004% HG2 PRO 104 - HN VAL 122 19.15 +/- 4.01 0.275% * 0.2141% (0.53 0.02 0.02) = 0.004% HB3 LYS+ 78 - HN CYS 121 11.47 +/- 3.09 2.381% * 0.0240% (0.06 0.02 0.02) = 0.003% HB3 PRO 35 - HN CYS 121 18.85 +/- 4.75 0.651% * 0.0856% (0.21 0.02 0.02) = 0.003% HB VAL 47 - HN VAL 122 16.39 +/- 3.59 0.622% * 0.0820% (0.20 0.02 0.02) = 0.003% HG2 MET 126 - HN CYS 121 15.46 +/- 2.79 0.775% * 0.0563% (0.14 0.02 0.02) = 0.003% HB3 PRO 104 - HN CYS 121 20.08 +/- 4.53 0.255% * 0.1265% (0.31 0.02 0.02) = 0.002% HA1 GLY 58 - HN CYS 121 17.34 +/- 5.08 0.700% * 0.0420% (0.10 0.02 0.02) = 0.002% HG2 PRO 104 - HN CYS 121 19.84 +/- 4.77 0.276% * 0.0995% (0.25 0.02 0.02) = 0.002% HB VAL 47 - HN CYS 121 16.43 +/- 3.70 0.701% * 0.0381% (0.09 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 338 (4.42, 8.11, 122.55 ppm): 20 chemical-shift based assignments, quality = 0.448, support = 1.29, residual support = 8.3: HA PRO 112 - HN VAL 122 8.45 +/- 5.53 14.003% * 22.9324% (0.44 1.61 20.73) = 36.250% kept HA LYS+ 111 - HN VAL 122 10.11 +/- 6.14 9.058% * 25.7886% (0.53 1.51 0.75) = 26.369% kept HA PRO 112 - HN CYS 121 9.69 +/- 4.76 9.272% * 10.4674% (0.21 1.58 5.26) = 10.955% kept HA LYS+ 66 - HN VAL 122 9.52 +/- 2.69 7.684% * 8.5913% (0.73 0.37 0.02) = 7.452% kept HA PRO 116 - HN VAL 122 10.47 +/- 4.07 7.097% * 8.5915% (0.50 0.53 0.02) = 6.883% kept HA LYS+ 111 - HN CYS 121 11.82 +/- 5.19 2.835% * 10.6389% (0.25 1.34 0.13) = 3.405% kept HA HIS+ 14 - HN CYS 121 18.46 +/- 7.52 6.341% * 4.6228% (0.30 0.47 0.02) = 3.309% kept HA LYS+ 66 - HN CYS 121 9.99 +/- 3.02 7.895% * 3.5250% (0.34 0.32 0.02) = 3.141% kept HA PRO 116 - HN CYS 121 9.00 +/- 3.56 12.042% * 1.0129% (0.23 0.14 0.02) = 1.377% kept HA HIS+ 14 - HN VAL 122 19.55 +/- 6.82 1.855% * 2.1443% (0.65 0.10 0.02) = 0.449% kept HA PRO 86 - HN VAL 122 16.55 +/- 4.16 3.836% * 0.3590% (0.56 0.02 0.02) = 0.155% kept HA ASN 57 - HN VAL 122 18.51 +/- 6.54 3.147% * 0.1306% (0.20 0.02 0.02) = 0.046% HA PRO 86 - HN CYS 121 16.59 +/- 3.75 2.157% * 0.1668% (0.26 0.02 0.02) = 0.041% HA THR 95 - HN VAL 122 17.75 +/- 5.45 2.456% * 0.1450% (0.23 0.02 0.02) = 0.040% HA PRO 104 - HN VAL 122 18.99 +/- 4.90 1.551% * 0.1931% (0.30 0.02 0.02) = 0.034% HA THR 95 - HN CYS 121 17.47 +/- 6.35 3.437% * 0.0674% (0.10 0.02 0.02) = 0.026% HB THR 24 - HN VAL 122 22.19 +/- 5.71 0.644% * 0.3227% (0.50 0.02 0.02) = 0.023% HA ASN 57 - HN CYS 121 18.81 +/- 6.79 3.014% * 0.0607% (0.09 0.02 0.02) = 0.021% HB THR 24 - HN CYS 121 22.70 +/- 6.12 0.826% * 0.1499% (0.23 0.02 0.02) = 0.014% HA PRO 104 - HN CYS 121 19.80 +/- 5.13 0.850% * 0.0897% (0.14 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 2 structures by 0.34 A, kept. Peak 339 (1.18, 8.11, 122.55 ppm): 10 chemical-shift based assignments, quality = 0.595, support = 2.67, residual support = 13.0: HB2 LEU 74 - HN VAL 122 4.78 +/- 1.64 35.898% * 65.9492% (0.72 2.64 13.32) = 68.563% kept HB2 LEU 74 - HN CYS 121 5.11 +/- 2.04 33.600% * 32.0956% (0.33 2.76 12.53) = 31.232% kept HG3 PRO 59 - HN VAL 122 16.02 +/- 6.54 10.599% * 0.3303% (0.47 0.02 0.02) = 0.101% kept QG2 THR 106 - HN VAL 122 15.34 +/- 4.99 2.168% * 0.4830% (0.69 0.02 0.02) = 0.030% HG3 PRO 59 - HN CYS 121 16.47 +/- 6.83 6.235% * 0.1535% (0.22 0.02 0.02) = 0.028% QG2 THR 106 - HN CYS 121 16.32 +/- 4.99 2.431% * 0.2244% (0.32 0.02 0.02) = 0.016% HB2 LEU 43 - HN VAL 122 15.09 +/- 2.60 0.913% * 0.4429% (0.63 0.02 0.02) = 0.012% QB ALA 33 - HN VAL 122 15.55 +/- 4.13 4.144% * 0.0788% (0.11 0.02 0.02) = 0.009% HB2 LEU 43 - HN CYS 121 14.83 +/- 2.88 0.951% * 0.2058% (0.29 0.02 0.02) = 0.006% QB ALA 33 - HN CYS 121 14.89 +/- 4.36 3.060% * 0.0366% (0.05 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 340 (8.18, 8.18, 122.72 ppm): 1 diagonal assignment: HN LYS+ 117 - HN LYS+ 117 (0.09) kept Peak 341 (0.87, 8.18, 122.72 ppm): 7 chemical-shift based assignments, quality = 0.156, support = 0.02, residual support = 0.02: QG2 VAL 125 - HN LYS+ 117 13.73 +/- 3.47 19.444% * 21.3732% (0.17 0.02 0.02) = 29.072% kept QD1 LEU 90 - HN LYS+ 117 15.92 +/- 6.32 16.073% * 25.8168% (0.20 0.02 0.02) = 29.027% kept QG2 ILE 100 - HN LYS+ 117 17.93 +/- 4.19 7.476% * 26.4557% (0.21 0.02 0.02) = 13.835% kept QG1 VAL 80 - HN LYS+ 117 14.75 +/- 5.20 16.960% * 11.4976% (0.09 0.02 0.02) = 13.641% kept QG2 VAL 13 - HN LYS+ 117 16.84 +/- 7.60 17.481% * 6.2264% (0.05 0.02 0.02) = 7.614% kept QG2 VAL 40 - HN LYS+ 117 15.57 +/- 4.62 13.940% * 4.3152% (0.03 0.02 0.02) = 4.208% kept QG2 VAL 87 - HN LYS+ 117 17.46 +/- 5.48 8.625% * 4.3152% (0.03 0.02 0.02) = 2.604% kept Distance limit 5.50 A violated in 15 structures by 2.77 A, eliminated. Peak unassigned. Peak 342 (4.67, 8.11, 122.75 ppm): 8 chemical-shift based assignments, quality = 0.17, support = 0.978, residual support = 0.898: O HA LYS+ 120 - HN CYS 121 2.81 +/- 0.53 63.316% * 66.5812% (0.14 10.0 1.00 0.94) = 93.697% kept HA TYR 83 - HN VAL 122 9.83 +/- 3.68 9.903% * 22.3297% (0.62 1.0 0.77 0.41) = 4.915% kept HA LYS+ 120 - HN VAL 122 6.37 +/- 0.38 6.300% * 4.7323% (0.43 1.0 0.24 0.02) = 0.663% kept HA TYR 83 - HN CYS 121 9.73 +/- 3.23 6.330% * 3.4070% (0.21 1.0 0.35 0.02) = 0.479% kept HA ASN 89 - HN VAL 122 17.14 +/- 6.02 3.820% * 2.6563% (0.56 1.0 0.10 0.02) = 0.226% kept HA GLN 16 - HN VAL 122 16.80 +/- 7.54 5.578% * 0.0896% (0.10 1.0 0.02 0.02) = 0.011% HA ASN 89 - HN CYS 121 17.17 +/- 5.55 2.047% * 0.1739% (0.19 1.0 0.02 0.02) = 0.008% HA GLN 16 - HN CYS 121 15.88 +/- 7.78 2.707% * 0.0299% (0.03 1.0 0.02 0.02) = 0.002% Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 343 (8.10, 8.11, 122.75 ppm): 2 diagonal assignments: HN VAL 122 - HN VAL 122 (0.62) kept HN CYS 121 - HN CYS 121 (0.12) kept Peak 344 (0.89, 8.11, 122.75 ppm): 18 chemical-shift based assignments, quality = 0.401, support = 0.354, residual support = 0.357: QG2 VAL 125 - HN VAL 122 8.07 +/- 2.26 9.571% * 34.6518% (0.59 0.43 0.84) = 37.838% kept QD1 LEU 67 - HN VAL 122 5.79 +/- 1.73 16.169% * 14.3945% (0.33 0.32 0.02) = 26.554% kept QG2 VAL 125 - HN CYS 121 9.66 +/- 2.39 6.932% * 12.8040% (0.20 0.48 0.29) = 10.126% kept QD1 LEU 67 - HN CYS 121 6.17 +/- 2.08 14.922% * 5.4394% (0.11 0.37 0.02) = 9.260% kept QG1 VAL 80 - HN VAL 122 10.58 +/- 3.49 5.850% * 8.7292% (0.60 0.11 0.02) = 5.826% kept HG3 LYS+ 117 - HN VAL 122 12.33 +/- 2.47 2.366% * 11.5004% (0.28 0.30 0.02) = 3.104% kept QD1 LEU 90 - HN VAL 122 13.47 +/- 6.50 8.192% * 2.9750% (0.21 0.10 0.02) = 2.780% kept QG1 VAL 80 - HN CYS 121 10.43 +/- 3.50 5.870% * 2.9615% (0.20 0.11 0.02) = 1.983% kept QG2 VAL 40 - HN VAL 122 14.00 +/- 3.78 6.554% * 1.1611% (0.43 0.02 0.02) = 0.868% kept QD1 LEU 90 - HN CYS 121 13.35 +/- 6.39 6.658% * 0.9809% (0.07 0.10 0.02) = 0.745% kept QG2 VAL 40 - HN CYS 121 13.80 +/- 4.11 5.070% * 0.3874% (0.14 0.02 0.02) = 0.224% kept QG2 VAL 87 - HN VAL 122 15.11 +/- 4.10 1.471% * 1.1611% (0.43 0.02 0.02) = 0.195% kept QG1 VAL 47 - HN VAL 122 13.85 +/- 3.02 1.262% * 1.0252% (0.38 0.02 0.02) = 0.148% kept HG3 LYS+ 117 - HN CYS 121 10.29 +/- 2.18 4.169% * 0.2529% (0.09 0.02 0.02) = 0.120% kept QG2 ILE 100 - HN VAL 122 15.42 +/- 4.75 1.377% * 0.6344% (0.23 0.02 0.02) = 0.100% QG2 VAL 87 - HN CYS 121 15.10 +/- 3.80 1.303% * 0.3874% (0.14 0.02 0.02) = 0.058% QG1 VAL 47 - HN CYS 121 13.91 +/- 3.09 1.079% * 0.3421% (0.13 0.02 0.02) = 0.042% QG2 ILE 100 - HN CYS 121 16.14 +/- 4.80 1.184% * 0.2117% (0.08 0.02 0.02) = 0.029% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough total support, support cutoff is 0.48 Peak unassigned. Peak 345 (1.96, 8.11, 122.75 ppm): 24 chemical-shift based assignments, quality = 0.265, support = 2.2, residual support = 9.96: HG2 PRO 112 - HN VAL 122 6.42 +/- 5.73 21.890% * 19.4602% (0.26 2.81 20.73) = 42.905% kept HB2 GLU- 75 - HN VAL 122 6.83 +/- 2.34 9.128% * 17.2312% (0.33 1.99 2.08) = 15.842% kept HB VAL 13 - HN CYS 121 18.86 +/- 8.32 8.760% * 10.6218% (0.21 1.95 2.32) = 9.371% kept HB2 GLU- 75 - HN CYS 121 7.29 +/- 2.43 11.216% * 6.7287% (0.11 2.32 2.16) = 7.601% kept HB VAL 73 - HN VAL 122 7.56 +/- 2.04 4.573% * 16.2477% (0.45 1.36 0.51) = 7.484% kept HG2 PRO 112 - HN CYS 121 7.98 +/- 4.73 11.349% * 4.9965% (0.09 2.16 5.26) = 5.711% kept HB VAL 73 - HN CYS 121 7.62 +/- 2.56 8.597% * 5.0701% (0.15 1.27 0.32) = 4.390% kept HG3 PRO 116 - HN VAL 122 10.71 +/- 3.75 2.919% * 11.4292% (0.61 0.71 0.02) = 3.360% kept HB2 PRO 116 - HN VAL 122 10.96 +/- 3.91 9.530% * 2.7962% (0.16 0.68 0.02) = 2.684% kept HB VAL 13 - HN VAL 122 20.09 +/- 7.87 1.417% * 3.2904% (0.62 0.20 0.02) = 0.470% kept HG3 PRO 116 - HN CYS 121 9.70 +/- 2.86 1.586% * 0.4311% (0.20 0.08 0.02) = 0.069% HB2 PRO 116 - HN CYS 121 9.64 +/- 3.02 2.723% * 0.1214% (0.05 0.09 0.02) = 0.033% HB3 GLU- 109 - HN VAL 122 14.01 +/- 5.71 0.633% * 0.3291% (0.62 0.02 0.02) = 0.021% HG3 PRO 31 - HN VAL 122 16.87 +/- 5.56 0.687% * 0.2521% (0.48 0.02 0.02) = 0.017% HB2 LYS+ 108 - HN VAL 122 15.23 +/- 4.75 1.456% * 0.0653% (0.12 0.02 0.02) = 0.010% HB3 LYS+ 55 - HN VAL 122 19.88 +/- 5.36 0.285% * 0.2395% (0.45 0.02 0.02) = 0.007% HG3 PRO 31 - HN CYS 121 17.06 +/- 5.25 0.805% * 0.0841% (0.16 0.02 0.02) = 0.007% HB3 GLU- 109 - HN CYS 121 15.23 +/- 5.10 0.579% * 0.1098% (0.21 0.02 0.02) = 0.006% HG3 PRO 104 - HN VAL 122 18.88 +/- 4.00 0.204% * 0.2134% (0.40 0.02 0.02) = 0.004% HB3 LYS+ 55 - HN CYS 121 20.29 +/- 5.44 0.230% * 0.0799% (0.15 0.02 0.02) = 0.002% HB2 GLU- 10 - HN VAL 122 21.08 +/- 6.27 0.217% * 0.0822% (0.16 0.02 0.02) = 0.002% HG3 PRO 104 - HN CYS 121 19.59 +/- 4.87 0.249% * 0.0712% (0.13 0.02 0.02) = 0.002% HB2 LYS+ 108 - HN CYS 121 16.66 +/- 4.41 0.571% * 0.0218% (0.04 0.02 0.02) = 0.001% HB2 GLU- 10 - HN CYS 121 19.80 +/- 7.14 0.395% * 0.0274% (0.05 0.02 0.02) = 0.001% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 346 (3.93, 8.11, 122.75 ppm): 8 chemical-shift based assignments, quality = 0.421, support = 2.59, residual support = 13.1: HA LEU 74 - HN VAL 122 4.32 +/- 1.94 39.710% * 72.5738% (0.50 2.56 13.32) = 76.501% kept HA LEU 74 - HN CYS 121 4.89 +/- 1.84 34.138% * 25.7525% (0.17 2.72 12.53) = 23.337% kept HA1 GLY 114 - HN VAL 122 10.68 +/- 4.92 5.266% * 0.4866% (0.43 0.02 0.02) = 0.068% HB2 SER 77 - HN VAL 122 9.23 +/- 3.19 12.140% * 0.1766% (0.16 0.02 0.02) = 0.057% HA1 GLY 114 - HN CYS 121 10.37 +/- 3.77 2.964% * 0.1624% (0.14 0.02 0.02) = 0.013% HB THR 96 - HN VAL 122 18.48 +/- 4.88 0.747% * 0.5917% (0.52 0.02 0.02) = 0.012% HB THR 96 - HN CYS 121 18.35 +/- 5.80 1.327% * 0.1974% (0.17 0.02 0.02) = 0.007% HB2 SER 77 - HN CYS 121 9.37 +/- 2.75 3.708% * 0.0589% (0.05 0.02 0.02) = 0.006% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 347 (2.19, 8.11, 122.75 ppm): 32 chemical-shift based assignments, quality = 0.53, support = 2.5, residual support = 15.7: HG2 PRO 112 - HN VAL 122 6.42 +/- 5.73 26.313% * 46.5810% (0.61 2.81 20.73) = 72.305% kept HB2 ASP- 82 - HN VAL 122 11.22 +/- 3.86 9.577% * 18.3231% (0.52 1.30 0.65) = 10.352% kept HG2 PRO 112 - HN CYS 121 7.98 +/- 4.73 12.233% * 11.9598% (0.21 2.16 5.26) = 8.630% kept HB3 GLU- 75 - HN VAL 122 6.57 +/- 1.95 11.031% * 9.2619% (0.18 1.92 2.08) = 6.027% kept HB3 GLU- 75 - HN CYS 121 7.07 +/- 1.90 8.768% * 3.1134% (0.06 1.94 2.16) = 1.610% kept HB2 ASP- 82 - HN CYS 121 11.41 +/- 3.11 2.872% * 3.9465% (0.17 0.84 0.02) = 0.669% kept HG2 MET 126 - HN VAL 122 13.84 +/- 1.85 0.813% * 3.2945% (0.50 0.24 0.02) = 0.158% kept HG2 GLN 16 - HN VAL 122 16.99 +/- 7.16 2.278% * 0.3188% (0.59 0.02 0.02) = 0.043% HG2 GLU- 64 - HN VAL 122 14.03 +/- 4.75 1.850% * 0.3367% (0.62 0.02 0.02) = 0.037% HG3 GLU- 64 - HN VAL 122 14.29 +/- 4.52 1.577% * 0.2906% (0.54 0.02 0.02) = 0.027% HG3 GLN 16 - HN VAL 122 16.73 +/- 7.22 2.793% * 0.1386% (0.26 0.02 0.02) = 0.023% HG2 GLN 16 - HN CYS 121 16.03 +/- 7.43 3.184% * 0.1064% (0.20 0.02 0.02) = 0.020% HB3 PRO 35 - HN VAL 122 19.78 +/- 4.16 0.984% * 0.2255% (0.42 0.02 0.02) = 0.013% HB VAL 99 - HN VAL 122 16.47 +/- 3.33 0.580% * 0.3303% (0.61 0.02 0.02) = 0.011% HA1 GLY 58 - HN VAL 122 16.89 +/- 4.99 1.695% * 0.1087% (0.20 0.02 0.02) = 0.011% HG2 GLN 102 - HN VAL 122 18.47 +/- 5.76 0.681% * 0.2699% (0.50 0.02 0.02) = 0.011% HG3 GLN 16 - HN CYS 121 15.89 +/- 7.44 2.771% * 0.0462% (0.09 0.02 0.02) = 0.008% HG2 GLU- 64 - HN CYS 121 14.90 +/- 4.25 1.084% * 0.1123% (0.21 0.02 0.02) = 0.007% HB3 PRO 104 - HN VAL 122 19.28 +/- 4.14 0.266% * 0.3252% (0.60 0.02 0.02) = 0.005% HG3 GLU- 64 - HN CYS 121 15.15 +/- 4.07 0.804% * 0.0970% (0.18 0.02 0.02) = 0.005% HG3 MET 126 - HN VAL 122 13.17 +/- 2.03 1.028% * 0.0667% (0.12 0.02 0.02) = 0.004% HG2 MET 126 - HN CYS 121 15.46 +/- 2.79 0.745% * 0.0900% (0.17 0.02 0.02) = 0.004% HG2 GLN 102 - HN CYS 121 19.22 +/- 6.15 0.735% * 0.0900% (0.17 0.02 0.02) = 0.004% HB VAL 99 - HN CYS 121 16.96 +/- 3.74 0.597% * 0.1102% (0.20 0.02 0.02) = 0.004% HB3 PRO 35 - HN CYS 121 18.85 +/- 4.75 0.614% * 0.0753% (0.14 0.02 0.02) = 0.003% HG3 MET 97 - HN VAL 122 17.85 +/- 3.78 0.839% * 0.0456% (0.08 0.02 0.02) = 0.002% HG2 PRO 104 - HN VAL 122 19.15 +/- 4.01 0.267% * 0.1150% (0.21 0.02 0.02) = 0.002% HB3 PRO 104 - HN CYS 121 20.08 +/- 4.53 0.247% * 0.1085% (0.20 0.02 0.02) = 0.002% HA1 GLY 58 - HN CYS 121 17.34 +/- 5.08 0.676% * 0.0363% (0.07 0.02 0.02) = 0.001% HG3 MET 126 - HN CYS 121 14.74 +/- 2.94 0.944% * 0.0223% (0.04 0.02 0.02) = 0.001% HG3 MET 97 - HN CYS 121 17.83 +/- 4.36 0.890% * 0.0152% (0.03 0.02 0.02) = 0.001% HG2 PRO 104 - HN CYS 121 19.84 +/- 4.77 0.268% * 0.0384% (0.07 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 348 (1.19, 8.11, 122.75 ppm): 8 chemical-shift based assignments, quality = 0.357, support = 2.63, residual support = 12.9: HB2 LEU 74 - HN VAL 122 4.78 +/- 1.64 41.913% * 65.3707% (0.43 2.64 13.32) = 74.416% kept HB2 LEU 74 - HN CYS 121 5.11 +/- 2.04 38.175% * 22.8479% (0.14 2.76 12.53) = 23.690% kept HB2 LEU 67 - HN VAL 122 8.54 +/- 1.55 6.025% * 8.6309% (0.23 0.64 0.02) = 1.412% kept HB2 LEU 67 - HN CYS 121 8.98 +/- 2.25 6.569% * 2.5212% (0.08 0.56 0.02) = 0.450% kept QG2 THR 106 - HN VAL 122 15.34 +/- 4.99 2.450% * 0.2710% (0.23 0.02 0.02) = 0.018% QG2 THR 106 - HN CYS 121 16.32 +/- 4.99 2.744% * 0.0904% (0.08 0.02 0.02) = 0.007% HB2 LEU 43 - HN VAL 122 15.09 +/- 2.60 1.053% * 0.2008% (0.17 0.02 0.02) = 0.006% HB2 LEU 43 - HN CYS 121 14.83 +/- 2.88 1.071% * 0.0670% (0.06 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 349 (2.35, 8.11, 122.75 ppm): 12 chemical-shift based assignments, quality = 0.46, support = 2.68, residual support = 18.6: HG2 PRO 112 - HN VAL 122 6.42 +/- 5.73 38.174% * 74.3173% (0.50 2.81 20.73) = 86.847% kept HG2 PRO 112 - HN CYS 121 7.98 +/- 4.73 18.979% * 19.0812% (0.17 2.16 5.26) = 11.086% kept HB2 TYR 83 - HN VAL 122 9.32 +/- 3.21 14.793% * 3.8424% (0.21 0.34 0.41) = 1.740% kept HB2 TYR 83 - HN CYS 121 9.34 +/- 3.16 16.259% * 0.4284% (0.07 0.11 0.02) = 0.213% kept HB3 PRO 35 - HN VAL 122 19.78 +/- 4.16 1.829% * 0.6215% (0.59 0.02 0.02) = 0.035% HA1 GLY 58 - HN VAL 122 16.89 +/- 4.99 2.473% * 0.4153% (0.40 0.02 0.02) = 0.031% HG3 GLU- 50 - HN VAL 122 18.39 +/- 4.21 0.965% * 0.5474% (0.52 0.02 0.02) = 0.016% HB3 PRO 35 - HN CYS 121 18.85 +/- 4.75 1.681% * 0.2074% (0.20 0.02 0.02) = 0.011% HA1 GLY 58 - HN CYS 121 17.34 +/- 5.08 1.959% * 0.1386% (0.13 0.02 0.02) = 0.008% HB3 GLU- 50 - HN VAL 122 17.61 +/- 3.82 1.343% * 0.1634% (0.16 0.02 0.02) = 0.007% HG3 GLU- 50 - HN CYS 121 18.86 +/- 3.83 0.677% * 0.1827% (0.17 0.02 0.02) = 0.004% HB3 GLU- 50 - HN CYS 121 18.02 +/- 3.50 0.870% * 0.0545% (0.05 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 350 (0.85, 8.21, 122.47 ppm): 8 chemical-shift based assignments, quality = 0.734, support = 1.99, residual support = 12.3: HG2 LYS+ 117 - HN LYS+ 117 3.71 +/- 0.67 63.856% * 95.8070% (0.74 2.00 12.36) = 99.673% kept QD1 LEU 90 - HN LYS+ 117 15.92 +/- 6.32 11.680% * 0.5583% (0.43 0.02 0.02) = 0.106% kept QG1 VAL 94 - HN LYS+ 117 15.63 +/- 6.29 11.414% * 0.3913% (0.30 0.02 0.02) = 0.073% QG2 VAL 13 - HN LYS+ 117 16.84 +/- 7.60 3.175% * 1.1369% (0.87 0.02 0.02) = 0.059% QG1 VAL 13 - HN LYS+ 117 17.05 +/- 8.25 3.998% * 0.6957% (0.53 0.02 0.02) = 0.045% QD1 ILE 29 - HN LYS+ 117 15.35 +/- 4.55 2.202% * 0.6957% (0.53 0.02 0.02) = 0.025% QG2 ILE 100 - HN LYS+ 117 17.93 +/- 4.19 1.352% * 0.5142% (0.39 0.02 0.02) = 0.011% QD2 LEU 17 - HN LYS+ 117 14.82 +/- 5.61 2.323% * 0.2009% (0.15 0.02 0.02) = 0.008% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 351 (8.21, 8.21, 122.47 ppm): 1 diagonal assignment: HN LYS+ 117 - HN LYS+ 117 (0.61) kept Peak 352 (1.80, 8.21, 122.47 ppm): 11 chemical-shift based assignments, quality = 0.523, support = 1.35, residual support = 7.02: HD3 LYS+ 117 - HN LYS+ 117 4.50 +/- 0.46 44.291% * 18.3003% (0.27 1.62 12.36) = 44.064% kept HG3 LYS+ 63 - HN LYS+ 117 16.71 +/- 8.64 14.009% * 40.8814% (0.64 1.53 3.15) = 31.136% kept HB3 LYS+ 63 - HN LYS+ 117 16.61 +/- 8.01 12.581% * 27.4718% (0.88 0.75 3.15) = 18.789% kept HG2 PRO 31 - HN LYS+ 117 18.66 +/- 6.85 9.968% * 10.3052% (0.67 0.37 0.02) = 5.584% kept HB2 GLU- 109 - HN LYS+ 117 16.16 +/- 4.16 6.475% * 0.4453% (0.53 0.02 0.02) = 0.157% kept HD3 LYS+ 72 - HN LYS+ 117 14.86 +/- 4.11 3.356% * 0.3574% (0.43 0.02 0.02) = 0.065% HB3 LYS+ 108 - HN LYS+ 117 17.81 +/- 4.58 1.466% * 0.7326% (0.88 0.02 0.02) = 0.058% HG3 ARG+ 53 - HN LYS+ 117 22.31 +/- 7.17 2.085% * 0.4157% (0.50 0.02 0.02) = 0.047% HB3 ARG+ 84 - HN LYS+ 117 17.99 +/- 4.47 1.284% * 0.6133% (0.74 0.02 0.02) = 0.043% HB3 GLU- 18 - HN LYS+ 117 18.13 +/- 6.75 3.131% * 0.2266% (0.27 0.02 0.02) = 0.039% HG3 LYS+ 108 - HN LYS+ 117 17.95 +/- 4.49 1.353% * 0.2504% (0.30 0.02 0.02) = 0.018% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 353 (1.37, 8.21, 122.47 ppm): 9 chemical-shift based assignments, quality = 0.724, support = 0.02, residual support = 0.163: QG2 THR 39 - HN LYS+ 117 14.95 +/- 4.75 17.476% * 13.9661% (0.81 0.02 0.71) = 20.735% kept QB ALA 11 - HN LYS+ 117 17.68 +/- 7.88 14.605% * 13.5684% (0.79 0.02 0.02) = 16.835% kept HG2 LYS+ 78 - HN LYS+ 117 17.40 +/- 4.95 11.525% * 15.0957% (0.88 0.02 0.02) = 14.781% kept HG13 ILE 68 - HN LYS+ 117 15.72 +/- 3.52 14.764% * 11.5622% (0.67 0.02 0.02) = 14.502% kept HB3 LYS+ 20 - HN LYS+ 117 18.23 +/- 5.64 9.444% * 13.1236% (0.76 0.02 0.02) = 10.529% kept HG3 LYS+ 81 - HN LYS+ 117 19.30 +/- 5.67 10.980% * 8.5655% (0.50 0.02 0.02) = 7.990% kept HB3 LEU 17 - HN LYS+ 117 17.56 +/- 7.39 8.958% * 10.3924% (0.61 0.02 0.02) = 7.909% kept HG3 ARG+ 22 - HN LYS+ 117 21.66 +/- 5.22 4.665% * 8.5655% (0.50 0.02 0.02) = 3.395% kept HD3 LYS+ 20 - HN LYS+ 117 19.21 +/- 5.41 7.582% * 5.1607% (0.30 0.02 0.02) = 3.324% kept Distance limit 5.50 A violated in 17 structures by 3.63 A, eliminated. Peak unassigned. Peak 354 (4.36, 8.21, 122.47 ppm): 8 chemical-shift based assignments, quality = 0.627, support = 0.02, residual support = 0.02: HB THR 61 - HN LYS+ 117 17.44 +/- 6.64 15.803% * 18.6868% (0.81 0.02 0.02) = 24.076% kept HA LYS+ 60 - HN LYS+ 117 18.55 +/- 8.21 14.706% * 13.9052% (0.61 0.02 0.02) = 16.671% kept HA2 GLY 26 - HN LYS+ 117 22.13 +/- 6.23 8.981% * 19.8424% (0.86 0.02 0.02) = 14.528% kept HA TRP 51 - HN LYS+ 117 20.41 +/- 6.40 10.239% * 14.6996% (0.64 0.02 0.02) = 12.271% kept HA ALA 37 - HN LYS+ 117 20.45 +/- 7.00 12.231% * 11.4608% (0.50 0.02 0.02) = 11.428% kept HA SER 27 - HN LYS+ 117 22.39 +/- 6.05 9.802% * 10.6504% (0.46 0.02 0.02) = 8.511% kept HA ALA 91 - HN LYS+ 117 19.63 +/- 8.77 15.075% * 6.2480% (0.27 0.02 0.02) = 7.679% kept HA SER 88 - HN LYS+ 117 20.58 +/- 7.55 13.162% * 4.5068% (0.20 0.02 0.02) = 4.836% kept Distance limit 5.39 A violated in 15 structures by 4.26 A, eliminated. Peak unassigned. Peak 355 (4.78, 8.21, 122.47 ppm): 2 chemical-shift based assignments, quality = 0.764, support = 0.02, residual support = 0.02: HA ASN 15 - HN LYS+ 117 18.32 +/- 8.19 55.749% * 78.2071% (0.88 0.02 0.02) = 81.888% kept HA LEU 23 - HN LYS+ 117 21.49 +/- 5.23 44.251% * 21.7929% (0.24 0.02 0.02) = 18.112% kept Distance limit 5.50 A violated in 19 structures by 9.81 A, eliminated. Peak unassigned. Peak 356 (3.93, 8.07, 122.58 ppm): 8 chemical-shift based assignments, quality = 0.481, support = 2.66, residual support = 12.8: HA LEU 74 - HN CYS 121 4.89 +/- 1.84 34.138% * 68.9196% (0.59 2.72 12.53) = 66.937% kept HA LEU 74 - HN VAL 122 4.32 +/- 1.94 39.710% * 29.1240% (0.26 2.56 13.32) = 32.902% kept HB2 SER 77 - HN VAL 122 9.23 +/- 3.19 12.140% * 0.1130% (0.13 0.02 0.02) = 0.039% HA1 GLY 114 - HN CYS 121 10.37 +/- 3.77 2.964% * 0.4175% (0.48 0.02 0.02) = 0.035% HA1 GLY 114 - HN VAL 122 10.68 +/- 4.92 5.266% * 0.1876% (0.22 0.02 0.02) = 0.028% HB2 SER 77 - HN CYS 121 9.37 +/- 2.75 3.708% * 0.2515% (0.29 0.02 0.02) = 0.027% HB THR 96 - HN CYS 121 18.35 +/- 5.80 1.327% * 0.6807% (0.79 0.02 0.02) = 0.026% HB THR 96 - HN VAL 122 18.48 +/- 4.88 0.747% * 0.3059% (0.36 0.02 0.02) = 0.006% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 357 (1.17, 8.07, 122.58 ppm): 10 chemical-shift based assignments, quality = 0.59, support = 2.71, residual support = 12.7: HB2 LEU 74 - HN CYS 121 5.11 +/- 2.04 33.600% * 68.0821% (0.72 2.76 12.53) = 68.379% kept HB2 LEU 74 - HN VAL 122 4.78 +/- 1.64 35.898% * 29.2091% (0.32 2.64 13.32) = 31.342% kept HG3 PRO 59 - HN CYS 121 16.47 +/- 6.83 6.235% * 0.5122% (0.74 0.02 0.02) = 0.095% HG3 PRO 59 - HN VAL 122 16.02 +/- 6.54 10.599% * 0.2302% (0.33 0.02 0.02) = 0.073% QG2 THR 106 - HN CYS 121 16.32 +/- 4.99 2.431% * 0.5892% (0.85 0.02 0.02) = 0.043% QG2 THR 106 - HN VAL 122 15.34 +/- 4.99 2.168% * 0.2648% (0.38 0.02 0.02) = 0.017% QB ALA 33 - HN CYS 121 14.89 +/- 4.36 3.060% * 0.1823% (0.26 0.02 0.02) = 0.017% HB2 LEU 43 - HN CYS 121 14.83 +/- 2.88 0.951% * 0.5853% (0.85 0.02 0.02) = 0.017% QB ALA 33 - HN VAL 122 15.55 +/- 4.13 4.144% * 0.0819% (0.12 0.02 0.02) = 0.010% HB2 LEU 43 - HN VAL 122 15.09 +/- 2.60 0.913% * 0.2630% (0.38 0.02 0.02) = 0.007% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 358 (4.42, 8.07, 122.58 ppm): 22 chemical-shift based assignments, quality = 0.434, support = 1.21, residual support = 4.9: HA PRO 112 - HN CYS 121 9.69 +/- 4.76 8.947% * 18.1389% (0.38 1.58 5.26) = 24.212% kept HA LYS+ 111 - HN VAL 122 10.11 +/- 6.14 8.665% * 15.0794% (0.33 1.51 0.75) = 19.493% kept HA PRO 112 - HN VAL 122 8.45 +/- 5.53 13.474% * 8.2974% (0.17 1.61 20.73) = 16.678% kept HA LYS+ 111 - HN CYS 121 11.82 +/- 5.19 2.692% * 29.7943% (0.74 1.34 0.13) = 11.966% kept HA HIS+ 14 - HN CYS 121 18.46 +/- 7.52 6.067% * 9.2352% (0.65 0.47 0.02) = 8.359% kept HA LYS+ 66 - HN CYS 121 9.99 +/- 3.02 7.131% * 7.8346% (0.81 0.32 0.02) = 8.335% kept HA LYS+ 66 - HN VAL 122 9.52 +/- 2.69 6.530% * 3.9870% (0.36 0.37 0.02) = 3.884% kept HA PRO 116 - HN VAL 122 10.47 +/- 4.07 6.817% * 3.2211% (0.20 0.53 0.02) = 3.276% kept HA PRO 116 - HN CYS 121 9.00 +/- 3.56 11.592% * 1.8187% (0.45 0.14 0.02) = 3.145% kept HA HIS+ 14 - HN VAL 122 19.55 +/- 6.82 1.633% * 0.8944% (0.29 0.10 0.02) = 0.218% kept HA MET 118 - HN CYS 121 8.24 +/- 0.74 7.242% * 0.1013% (0.17 0.02 0.02) = 0.109% kept HA PRO 86 - HN CYS 121 16.59 +/- 3.75 1.491% * 0.3104% (0.52 0.02 0.02) = 0.069% HA PRO 86 - HN VAL 122 16.55 +/- 4.16 2.801% * 0.1395% (0.23 0.02 0.02) = 0.058% HB THR 24 - HN CYS 121 22.70 +/- 6.12 0.721% * 0.4274% (0.72 0.02 0.02) = 0.046% HA ASN 57 - HN CYS 121 18.81 +/- 6.79 2.627% * 0.0896% (0.15 0.02 0.02) = 0.035% HA THR 95 - HN CYS 121 17.47 +/- 6.35 2.217% * 0.1013% (0.17 0.02 0.02) = 0.033% HA MET 118 - HN VAL 122 10.93 +/- 1.24 3.032% * 0.0455% (0.08 0.02 0.02) = 0.021% HA ASN 57 - HN VAL 122 18.51 +/- 6.54 2.955% * 0.0403% (0.07 0.02 0.02) = 0.018% HB THR 24 - HN VAL 122 22.19 +/- 5.71 0.563% * 0.1921% (0.32 0.02 0.02) = 0.016% HA PRO 104 - HN CYS 121 19.80 +/- 5.13 0.555% * 0.1423% (0.24 0.02 0.02) = 0.012% HA THR 95 - HN VAL 122 17.75 +/- 5.45 1.405% * 0.0455% (0.08 0.02 0.02) = 0.010% HA PRO 104 - HN VAL 122 18.99 +/- 4.90 0.842% * 0.0639% (0.11 0.02 0.02) = 0.008% Distance limit 4.92 A violated in 2 structures by 0.29 A, kept. Peak 359 (1.95, 8.07, 122.58 ppm): 26 chemical-shift based assignments, quality = 0.523, support = 2.13, residual support = 5.12: HB2 GLU- 75 - HN CYS 121 7.29 +/- 2.43 11.240% * 28.3531% (0.77 2.32 2.16) = 31.872% kept HB VAL 13 - HN CYS 121 18.86 +/- 8.32 8.724% * 22.9793% (0.74 1.95 2.32) = 20.048% kept HG2 PRO 112 - HN VAL 122 6.42 +/- 5.73 21.782% * 6.7431% (0.15 2.81 20.73) = 14.689% kept HG2 PRO 112 - HN CYS 121 7.98 +/- 4.73 11.305% * 11.5458% (0.34 2.16 5.26) = 13.053% kept HB2 GLU- 75 - HN VAL 122 6.83 +/- 2.34 9.096% * 10.8876% (0.35 1.99 2.08) = 9.904% kept HB VAL 73 - HN CYS 121 7.62 +/- 2.56 8.566% * 5.8874% (0.29 1.27 0.32) = 5.044% kept HB2 PRO 116 - HN VAL 122 10.96 +/- 3.91 9.491% * 2.5211% (0.23 0.68 0.02) = 2.393% kept HB VAL 73 - HN VAL 122 7.56 +/- 2.04 4.555% * 2.8291% (0.13 1.36 0.51) = 1.289% kept HG3 PRO 116 - HN VAL 122 10.71 +/- 3.75 2.906% * 3.8762% (0.35 0.71 0.02) = 1.126% kept HB2 PRO 116 - HN CYS 121 9.64 +/- 3.02 2.712% * 0.7300% (0.52 0.09 0.02) = 0.198% kept HG3 PRO 116 - HN CYS 121 9.70 +/- 2.86 1.577% * 0.9750% (0.77 0.08 0.02) = 0.154% kept HB VAL 13 - HN VAL 122 20.09 +/- 7.87 1.411% * 1.0674% (0.33 0.20 0.02) = 0.151% kept HG3 PRO 31 - HN CYS 121 17.06 +/- 5.25 0.802% * 0.2715% (0.85 0.02 0.02) = 0.022% HB3 GLU- 109 - HN CYS 121 15.23 +/- 5.10 0.577% * 0.2079% (0.65 0.02 0.02) = 0.012% HG3 PRO 31 - HN VAL 122 16.87 +/- 5.56 0.687% * 0.1220% (0.38 0.02 0.02) = 0.008% HB2 GLU- 10 - HN CYS 121 19.80 +/- 7.14 0.393% * 0.1650% (0.52 0.02 0.02) = 0.006% HB3 LYS+ 55 - HN CYS 121 20.29 +/- 5.44 0.228% * 0.2696% (0.85 0.02 0.02) = 0.006% HB ILE 29 - HN CYS 121 16.10 +/- 4.30 0.813% * 0.0756% (0.24 0.02 0.02) = 0.006% HB3 GLU- 109 - HN VAL 122 14.01 +/- 5.71 0.633% * 0.0934% (0.29 0.02 0.02) = 0.006% HB3 LYS+ 55 - HN VAL 122 19.88 +/- 5.36 0.284% * 0.1212% (0.38 0.02 0.02) = 0.003% HB2 LEU 23 - HN CYS 121 18.99 +/- 5.15 0.561% * 0.0420% (0.13 0.02 0.02) = 0.002% HG3 PRO 104 - HN CYS 121 19.59 +/- 4.87 0.248% * 0.0756% (0.24 0.02 0.02) = 0.002% HB2 GLU- 10 - HN VAL 122 21.08 +/- 6.27 0.216% * 0.0742% (0.23 0.02 0.02) = 0.002% HB ILE 29 - HN VAL 122 15.80 +/- 4.10 0.427% * 0.0340% (0.11 0.02 0.02) = 0.001% HB2 LEU 23 - HN VAL 122 18.64 +/- 4.76 0.562% * 0.0189% (0.06 0.02 0.02) = 0.001% HG3 PRO 104 - HN VAL 122 18.88 +/- 4.00 0.204% * 0.0340% (0.11 0.02 0.02) = 0.001% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 360 (2.36, 8.07, 122.58 ppm): 14 chemical-shift based assignments, quality = 0.474, support = 2.48, residual support = 13.5: HG2 PRO 112 - HN VAL 122 6.42 +/- 5.73 34.250% * 35.0141% (0.31 2.81 20.73) = 53.356% kept HG2 PRO 112 - HN CYS 121 7.98 +/- 4.73 17.052% * 59.9528% (0.68 2.16 5.26) = 45.483% kept HB2 TYR 83 - HN VAL 122 9.32 +/- 3.21 10.580% * 1.0680% (0.08 0.34 0.41) = 0.503% kept HB2 TYR 83 - HN CYS 121 9.34 +/- 3.16 12.810% * 0.7940% (0.17 0.11 0.02) = 0.453% kept HB3 PRO 35 - HN CYS 121 18.85 +/- 4.75 1.371% * 0.6542% (0.80 0.02 0.02) = 0.040% HB2 LYS+ 78 - HN CYS 121 10.90 +/- 2.99 6.710% * 0.1224% (0.15 0.02 0.02) = 0.037% HA1 GLY 58 - HN CYS 121 17.34 +/- 5.08 1.145% * 0.4498% (0.55 0.02 0.02) = 0.023% HB2 LYS+ 78 - HN VAL 122 10.79 +/- 2.92 9.036% * 0.0550% (0.07 0.02 0.02) = 0.022% HB3 PRO 35 - HN VAL 122 19.78 +/- 4.16 1.612% * 0.2940% (0.36 0.02 0.02) = 0.021% HA1 GLY 58 - HN VAL 122 16.89 +/- 4.99 2.160% * 0.2021% (0.25 0.02 0.02) = 0.019% HG3 GLU- 50 - HN CYS 121 18.86 +/- 3.83 0.555% * 0.6743% (0.83 0.02 0.02) = 0.017% HG3 GLU- 50 - HN VAL 122 18.39 +/- 4.21 0.838% * 0.3030% (0.37 0.02 0.02) = 0.011% HB3 GLU- 50 - HN CYS 121 18.02 +/- 3.50 0.710% * 0.2872% (0.35 0.02 0.02) = 0.009% HB3 GLU- 50 - HN VAL 122 17.61 +/- 3.82 1.171% * 0.1291% (0.16 0.02 0.02) = 0.007% Distance limit 4.94 A violated in 0 structures by 0.09 A, kept. Peak 361 (8.08, 8.07, 122.58 ppm): 2 diagonal assignments: HN CYS 121 - HN CYS 121 (0.84) kept HN VAL 122 - HN VAL 122 (0.17) kept Peak 362 (0.88, 8.07, 122.58 ppm): 18 chemical-shift based assignments, quality = 0.52, support = 0.374, residual support = 0.297: QG2 VAL 125 - HN CYS 121 9.66 +/- 2.39 6.932% * 43.5393% (0.84 0.48 0.29) = 37.998% kept QG2 VAL 125 - HN VAL 122 8.07 +/- 2.26 9.571% * 17.6689% (0.38 0.43 0.84) = 21.291% kept QD1 LEU 67 - HN CYS 121 6.17 +/- 2.08 14.922% * 8.4601% (0.21 0.37 0.02) = 15.895% kept QD1 LEU 67 - HN VAL 122 5.79 +/- 1.73 16.169% * 3.3571% (0.10 0.32 0.02) = 6.834% kept QG1 VAL 80 - HN CYS 121 10.43 +/- 3.50 5.870% * 7.3125% (0.62 0.11 0.02) = 5.405% kept QD1 LEU 90 - HN CYS 121 13.35 +/- 6.39 6.658% * 6.1047% (0.55 0.10 0.02) = 5.117% kept QD1 LEU 90 - HN VAL 122 13.47 +/- 6.50 8.192% * 2.7764% (0.25 0.10 0.02) = 2.863% kept QG1 VAL 80 - HN VAL 122 10.58 +/- 3.49 5.850% * 3.2321% (0.28 0.11 0.02) = 2.381% kept HG3 LYS+ 117 - HN VAL 122 12.33 +/- 2.47 2.366% * 2.4980% (0.08 0.30 0.02) = 0.744% kept QG2 VAL 40 - HN CYS 121 13.80 +/- 4.11 5.070% * 0.6947% (0.32 0.02 0.02) = 0.443% kept QG2 VAL 40 - HN VAL 122 14.00 +/- 3.78 6.554% * 0.3122% (0.14 0.02 0.02) = 0.258% kept HG3 LYS+ 117 - HN CYS 121 10.29 +/- 2.18 4.169% * 0.3663% (0.17 0.02 0.02) = 0.192% kept QG2 ILE 100 - HN CYS 121 16.14 +/- 4.80 1.184% * 1.2715% (0.59 0.02 0.02) = 0.190% kept QG2 VAL 87 - HN CYS 121 15.10 +/- 3.80 1.303% * 0.6947% (0.32 0.02 0.02) = 0.114% kept QG2 ILE 100 - HN VAL 122 15.42 +/- 4.75 1.377% * 0.5714% (0.26 0.02 0.02) = 0.099% QG1 VAL 47 - HN CYS 121 13.91 +/- 3.09 1.079% * 0.5713% (0.26 0.02 0.02) = 0.078% QG2 VAL 87 - HN VAL 122 15.11 +/- 4.10 1.471% * 0.3122% (0.14 0.02 0.02) = 0.058% QG1 VAL 47 - HN VAL 122 13.85 +/- 3.02 1.262% * 0.2567% (0.12 0.02 0.02) = 0.041% Distance limit 5.22 A violated in 0 structures by 0.01 A, kept. Not enough total support, support cutoff is 0.48 Peak unassigned. Peak 363 (2.17, 8.07, 122.58 ppm): 30 chemical-shift based assignments, quality = 0.524, support = 2.3, residual support = 10.8: HG2 PRO 112 - HN VAL 122 6.42 +/- 5.73 27.168% * 20.2231% (0.37 2.81 20.73) = 41.699% kept HG2 PRO 112 - HN CYS 121 7.98 +/- 4.73 12.906% * 34.6271% (0.83 2.16 5.26) = 33.916% kept HB3 GLU- 75 - HN CYS 121 7.07 +/- 1.90 8.981% * 13.7062% (0.37 1.94 2.16) = 9.342% kept HB2 ASP- 82 - HN VAL 122 11.22 +/- 3.86 10.002% * 8.6909% (0.35 1.30 0.65) = 6.597% kept HB3 GLU- 75 - HN VAL 122 6.57 +/- 1.95 11.292% * 6.1140% (0.16 1.92 2.08) = 5.240% kept HB2 ASP- 82 - HN CYS 121 11.41 +/- 3.11 3.036% * 12.4833% (0.77 0.84 0.02) = 2.877% kept HG2 GLN 16 - HN CYS 121 16.03 +/- 7.43 3.537% * 0.2532% (0.65 0.02 0.02) = 0.068% HG2 GLU- 64 - HN CYS 121 14.90 +/- 4.25 1.118% * 0.3172% (0.82 0.02 0.02) = 0.027% HG2 MET 126 - HN VAL 122 13.84 +/- 1.85 0.851% * 0.4046% (0.09 0.24 0.02) = 0.026% HG2 GLN 16 - HN VAL 122 16.99 +/- 7.16 2.512% * 0.1138% (0.29 0.02 0.02) = 0.022% HG2 GLU- 64 - HN VAL 122 14.03 +/- 4.75 1.905% * 0.1426% (0.37 0.02 0.02) = 0.021% HB3 LYS+ 78 - HN CYS 121 11.47 +/- 3.09 2.381% * 0.1130% (0.29 0.02 0.02) = 0.020% HG3 GLU- 64 - HN CYS 121 15.15 +/- 4.07 0.829% * 0.3159% (0.82 0.02 0.02) = 0.020% HG2 GLN 102 - HN CYS 121 19.22 +/- 6.15 0.757% * 0.3058% (0.79 0.02 0.02) = 0.018% HG3 GLU- 64 - HN VAL 122 14.29 +/- 4.52 1.627% * 0.1419% (0.37 0.02 0.02) = 0.018% HB VAL 99 - HN CYS 121 16.96 +/- 3.74 0.614% * 0.2276% (0.59 0.02 0.02) = 0.011% HB3 PRO 35 - HN CYS 121 18.85 +/- 4.75 0.651% * 0.1980% (0.51 0.02 0.02) = 0.010% HB VAL 47 - HN CYS 121 16.43 +/- 3.70 0.701% * 0.1613% (0.42 0.02 0.02) = 0.009% HB3 PRO 35 - HN VAL 122 19.78 +/- 4.16 1.106% * 0.0890% (0.23 0.02 0.02) = 0.007% HG2 GLN 102 - HN VAL 122 18.47 +/- 5.76 0.701% * 0.1374% (0.36 0.02 0.02) = 0.007% HB3 LYS+ 78 - HN VAL 122 11.53 +/- 2.79 1.790% * 0.0508% (0.13 0.02 0.02) = 0.007% HG2 PRO 104 - HN CYS 121 19.84 +/- 4.77 0.276% * 0.3058% (0.79 0.02 0.02) = 0.006% HA1 GLY 58 - HN VAL 122 16.89 +/- 4.99 1.762% * 0.0443% (0.11 0.02 0.02) = 0.006% HA1 GLY 58 - HN CYS 121 17.34 +/- 5.08 0.700% * 0.0985% (0.25 0.02 0.02) = 0.005% HB3 PRO 104 - HN CYS 121 20.08 +/- 4.53 0.255% * 0.2406% (0.62 0.02 0.02) = 0.005% HB VAL 99 - HN VAL 122 16.47 +/- 3.33 0.596% * 0.1023% (0.26 0.02 0.02) = 0.005% HG2 MET 126 - HN CYS 121 15.46 +/- 2.79 0.775% * 0.0738% (0.19 0.02 0.02) = 0.004% HB VAL 47 - HN VAL 122 16.39 +/- 3.59 0.622% * 0.0725% (0.19 0.02 0.02) = 0.003% HG2 PRO 104 - HN VAL 122 19.15 +/- 4.01 0.275% * 0.1374% (0.36 0.02 0.02) = 0.003% HB3 PRO 104 - HN VAL 122 19.28 +/- 4.14 0.274% * 0.1081% (0.28 0.02 0.02) = 0.002% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 364 (0.86, 8.17, 122.42 ppm): 6 chemical-shift based assignments, quality = 0.0768, support = 1.98, residual support = 12.2: HG2 LYS+ 117 - HN LYS+ 117 3.71 +/- 0.67 68.209% * 90.1532% (0.08 2.00 12.36) = 99.012% kept QD1 LEU 90 - HN LYS+ 117 15.92 +/- 6.32 13.006% * 3.1783% (0.27 0.02 0.02) = 0.666% kept QG2 VAL 13 - HN LYS+ 117 16.84 +/- 7.60 3.394% * 1.7059% (0.14 0.02 0.02) = 0.093% QG1 VAL 80 - HN LYS+ 117 14.75 +/- 5.20 10.670% * 0.5003% (0.04 0.02 0.02) = 0.086% QG2 ILE 100 - HN LYS+ 117 17.93 +/- 4.19 1.434% * 3.1292% (0.26 0.02 0.02) = 0.072% QG2 VAL 125 - HN LYS+ 117 13.73 +/- 3.47 3.286% * 1.3330% (0.11 0.02 0.02) = 0.071% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 365 (1.78, 8.17, 122.42 ppm): 8 chemical-shift based assignments, quality = 0.258, support = 1.22, residual support = 2.76: HG3 LYS+ 63 - HN LYS+ 117 16.71 +/- 8.64 17.163% * 60.5062% (0.27 1.53 3.15) = 66.892% kept HB3 LYS+ 63 - HN LYS+ 117 16.61 +/- 8.01 14.282% * 22.6139% (0.21 0.75 3.15) = 20.805% kept HG2 PRO 31 - HN LYS+ 117 18.66 +/- 6.85 11.406% * 14.4600% (0.27 0.37 0.02) = 10.625% kept HB3 GLU- 18 - HN LYS+ 117 18.13 +/- 6.75 13.216% * 0.6030% (0.21 0.02 0.02) = 0.513% kept HG3 ARG+ 53 - HN LYS+ 117 22.31 +/- 7.17 9.395% * 0.7615% (0.26 0.02 0.02) = 0.461% kept HB3 LYS+ 108 - HN LYS+ 117 17.81 +/- 4.58 8.855% * 0.6030% (0.21 0.02 0.02) = 0.344% kept HB3 ARG+ 84 - HN LYS+ 117 17.99 +/- 4.47 11.260% * 0.2962% (0.10 0.02 0.02) = 0.215% kept HB2 GLU- 109 - HN LYS+ 117 16.16 +/- 4.16 14.421% * 0.1562% (0.05 0.02 0.02) = 0.145% kept Distance limit 5.50 A violated in 11 structures by 3.51 A, kept. Peak 366 (1.17, 8.07, 122.54 ppm): 10 chemical-shift based assignments, quality = 0.594, support = 2.71, residual support = 12.8: HB2 LEU 74 - HN CYS 121 5.11 +/- 2.04 33.600% * 63.6737% (0.71 2.76 12.53) = 63.969% kept HB2 LEU 74 - HN VAL 122 4.78 +/- 1.64 35.898% * 33.2644% (0.39 2.64 13.32) = 35.704% kept HG3 PRO 59 - HN CYS 121 16.47 +/- 6.83 6.235% * 0.5572% (0.86 0.02 0.02) = 0.104% kept HG3 PRO 59 - HN VAL 122 16.02 +/- 6.54 10.599% * 0.3049% (0.47 0.02 0.02) = 0.097% QG2 THR 106 - HN CYS 121 16.32 +/- 4.99 2.431% * 0.5917% (0.91 0.02 0.02) = 0.043% QG2 THR 106 - HN VAL 122 15.34 +/- 4.99 2.168% * 0.3238% (0.50 0.02 0.02) = 0.021% QB ALA 33 - HN CYS 121 14.89 +/- 4.36 3.060% * 0.2265% (0.35 0.02 0.02) = 0.021% HB2 LEU 43 - HN CYS 121 14.83 +/- 2.88 0.951% * 0.6036% (0.93 0.02 0.02) = 0.017% QB ALA 33 - HN VAL 122 15.55 +/- 4.13 4.144% * 0.1240% (0.19 0.02 0.02) = 0.015% HB2 LEU 43 - HN VAL 122 15.09 +/- 2.60 0.913% * 0.3303% (0.51 0.02 0.02) = 0.009% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 367 (3.93, 8.07, 122.54 ppm): 8 chemical-shift based assignments, quality = 0.467, support = 2.66, residual support = 12.8: HA LEU 74 - HN CYS 121 4.89 +/- 1.84 34.138% * 64.5371% (0.56 2.72 12.53) = 62.435% kept HA LEU 74 - HN VAL 122 4.32 +/- 1.94 39.710% * 33.2087% (0.31 2.56 13.32) = 37.370% kept HB2 SER 77 - HN VAL 122 9.23 +/- 3.19 12.140% * 0.1759% (0.21 0.02 0.02) = 0.061% HB2 SER 77 - HN CYS 121 9.37 +/- 2.75 3.708% * 0.3215% (0.38 0.02 0.02) = 0.034% HA1 GLY 114 - HN CYS 121 10.37 +/- 3.77 2.964% * 0.3807% (0.45 0.02 0.02) = 0.032% HA1 GLY 114 - HN VAL 122 10.68 +/- 4.92 5.266% * 0.2083% (0.25 0.02 0.02) = 0.031% HB THR 96 - HN CYS 121 18.35 +/- 5.80 1.327% * 0.7547% (0.90 0.02 0.02) = 0.028% HB THR 96 - HN VAL 122 18.48 +/- 4.88 0.747% * 0.4130% (0.49 0.02 0.02) = 0.009% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 368 (4.42, 8.07, 122.54 ppm): 20 chemical-shift based assignments, quality = 0.534, support = 1.22, residual support = 6.27: HA PRO 112 - HN CYS 121 9.69 +/- 4.76 9.272% * 22.8166% (0.60 1.58 5.26) = 27.078% kept HA PRO 112 - HN VAL 122 8.45 +/- 5.53 14.003% * 12.7092% (0.33 1.61 20.73) = 22.780% kept HA LYS+ 111 - HN VAL 122 10.11 +/- 6.14 9.058% * 12.6759% (0.35 1.51 0.75) = 14.697% kept HA HIS+ 14 - HN CYS 121 18.46 +/- 7.52 6.341% * 9.7247% (0.86 0.47 0.02) = 7.893% kept HA LYS+ 111 - HN CYS 121 11.82 +/- 5.19 2.835% * 20.5681% (0.64 1.34 0.13) = 7.465% kept HA LYS+ 66 - HN CYS 121 9.99 +/- 3.02 7.895% * 7.2201% (0.93 0.32 0.02) = 7.296% kept HA LYS+ 66 - HN VAL 122 9.52 +/- 2.69 7.684% * 4.4740% (0.51 0.37 0.02) = 4.401% kept HA PRO 116 - HN VAL 122 10.47 +/- 4.07 7.097% * 4.7193% (0.37 0.53 0.02) = 4.287% kept HA PRO 116 - HN CYS 121 9.00 +/- 3.56 12.042% * 2.1883% (0.67 0.14 0.02) = 3.373% kept HA HIS+ 14 - HN VAL 122 19.55 +/- 6.82 1.855% * 1.1469% (0.47 0.10 0.02) = 0.272% kept HA PRO 86 - HN CYS 121 16.59 +/- 3.75 2.157% * 0.3572% (0.74 0.02 0.02) = 0.099% HA PRO 86 - HN VAL 122 16.55 +/- 4.16 3.836% * 0.1954% (0.41 0.02 0.02) = 0.096% HA THR 95 - HN CYS 121 17.47 +/- 6.35 3.437% * 0.1522% (0.32 0.02 0.02) = 0.067% HA ASN 57 - HN CYS 121 18.81 +/- 6.79 3.014% * 0.1377% (0.29 0.02 0.02) = 0.053% HB THR 24 - HN CYS 121 22.70 +/- 6.12 0.826% * 0.2886% (0.60 0.02 0.02) = 0.030% HA ASN 57 - HN VAL 122 18.51 +/- 6.54 3.147% * 0.0753% (0.16 0.02 0.02) = 0.030% HA THR 95 - HN VAL 122 17.75 +/- 5.45 2.456% * 0.0833% (0.17 0.02 0.02) = 0.026% HA PRO 104 - HN CYS 121 19.80 +/- 5.13 0.850% * 0.2000% (0.42 0.02 0.02) = 0.022% HA PRO 104 - HN VAL 122 18.99 +/- 4.90 1.551% * 0.1094% (0.23 0.02 0.02) = 0.022% HB THR 24 - HN VAL 122 22.19 +/- 5.71 0.644% * 0.1579% (0.33 0.02 0.02) = 0.013% Distance limit 4.92 A violated in 2 structures by 0.47 A, kept. Peak 369 (1.95, 8.07, 122.54 ppm): 24 chemical-shift based assignments, quality = 0.562, support = 2.13, residual support = 5.49: HB2 GLU- 75 - HN CYS 121 7.29 +/- 2.43 11.366% * 25.7357% (0.81 2.32 2.16) = 28.973% kept HB VAL 13 - HN CYS 121 18.86 +/- 8.32 8.821% * 22.2960% (0.83 1.95 2.32) = 19.480% kept HG2 PRO 112 - HN VAL 122 6.42 +/- 5.73 22.037% * 7.7586% (0.20 2.81 20.73) = 16.935% kept HG2 PRO 112 - HN CYS 121 7.98 +/- 4.73 11.431% * 10.9098% (0.37 2.16 5.26) = 12.352% kept HB2 GLU- 75 - HN VAL 122 6.83 +/- 2.34 9.198% * 12.0338% (0.44 1.99 2.08) = 10.963% kept HB VAL 73 - HN CYS 121 7.62 +/- 2.56 8.663% * 6.0791% (0.35 1.27 0.32) = 5.216% kept HB2 PRO 116 - HN VAL 122 10.96 +/- 3.91 9.597% * 2.6892% (0.29 0.68 0.02) = 2.556% kept HB VAL 73 - HN VAL 122 7.56 +/- 2.04 4.607% * 3.5571% (0.19 1.36 0.51) = 1.623% kept HG3 PRO 116 - HN VAL 122 10.71 +/- 3.75 2.938% * 4.5593% (0.47 0.71 0.02) = 1.327% kept HB VAL 13 - HN VAL 122 20.09 +/- 7.87 1.427% * 1.2611% (0.46 0.20 0.02) = 0.178% kept HB2 PRO 116 - HN CYS 121 9.64 +/- 3.02 2.742% * 0.6395% (0.53 0.09 0.02) = 0.174% kept HG3 PRO 116 - HN CYS 121 9.70 +/- 2.86 1.597% * 0.9418% (0.86 0.08 0.02) = 0.149% kept HG3 PRO 31 - HN CYS 121 17.06 +/- 5.25 0.811% * 0.2531% (0.92 0.02 0.02) = 0.020% HB3 GLU- 109 - HN CYS 121 15.23 +/- 5.10 0.584% * 0.2044% (0.74 0.02 0.02) = 0.012% HG3 PRO 31 - HN VAL 122 16.87 +/- 5.56 0.695% * 0.1385% (0.50 0.02 0.02) = 0.010% HB3 GLU- 109 - HN VAL 122 14.01 +/- 5.71 0.640% * 0.1119% (0.41 0.02 0.02) = 0.007% HB3 LYS+ 55 - HN CYS 121 20.29 +/- 5.44 0.231% * 0.2503% (0.91 0.02 0.02) = 0.006% HB2 GLU- 10 - HN CYS 121 19.80 +/- 7.14 0.398% * 0.1445% (0.53 0.02 0.02) = 0.006% HB ILE 29 - HN CYS 121 16.10 +/- 4.30 0.822% * 0.0637% (0.23 0.02 0.02) = 0.005% HB3 LYS+ 55 - HN VAL 122 19.88 +/- 5.36 0.287% * 0.1369% (0.50 0.02 0.02) = 0.004% HG3 PRO 104 - HN CYS 121 19.59 +/- 4.87 0.251% * 0.0788% (0.29 0.02 0.02) = 0.002% HB2 GLU- 10 - HN VAL 122 21.08 +/- 6.27 0.218% * 0.0791% (0.29 0.02 0.02) = 0.002% HB ILE 29 - HN VAL 122 15.80 +/- 4.10 0.432% * 0.0348% (0.13 0.02 0.02) = 0.001% HG3 PRO 104 - HN VAL 122 18.88 +/- 4.00 0.206% * 0.0431% (0.16 0.02 0.02) = 0.001% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 370 (8.08, 8.07, 122.54 ppm): 2 diagonal assignments: HN CYS 121 - HN CYS 121 (0.90) kept HN VAL 122 - HN VAL 122 (0.21) kept Peak 371 (2.36, 8.07, 122.54 ppm): 12 chemical-shift based assignments, quality = 0.533, support = 2.53, residual support = 14.3: HG2 PRO 112 - HN VAL 122 6.42 +/- 5.73 36.479% * 40.1281% (0.40 2.81 20.73) = 58.705% kept HG2 PRO 112 - HN CYS 121 7.98 +/- 4.73 18.066% * 56.4263% (0.73 2.16 5.26) = 40.882% kept HB2 LYS+ 78 - HN CYS 121 10.90 +/- 2.99 12.988% * 0.1657% (0.23 0.02 0.02) = 0.086% HB3 PRO 35 - HN CYS 121 18.85 +/- 4.75 2.964% * 0.6169% (0.86 0.02 0.02) = 0.073% HB2 LYS+ 78 - HN VAL 122 10.79 +/- 2.92 14.784% * 0.0907% (0.13 0.02 0.02) = 0.054% HA1 GLY 58 - HN CYS 121 17.34 +/- 5.08 2.545% * 0.4318% (0.60 0.02 0.02) = 0.044% HA1 GLY 58 - HN VAL 122 16.89 +/- 4.99 4.248% * 0.2363% (0.33 0.02 0.02) = 0.040% HG3 GLU- 50 - HN CYS 121 18.86 +/- 3.83 1.224% * 0.6630% (0.93 0.02 0.02) = 0.033% HB3 PRO 35 - HN VAL 122 19.78 +/- 4.16 2.114% * 0.3376% (0.47 0.02 0.02) = 0.029% HG3 GLU- 50 - HN VAL 122 18.39 +/- 4.21 1.489% * 0.3628% (0.51 0.02 0.02) = 0.022% HB3 GLU- 50 - HN CYS 121 18.02 +/- 3.50 1.364% * 0.3496% (0.49 0.02 0.02) = 0.019% HB3 GLU- 50 - HN VAL 122 17.61 +/- 3.82 1.737% * 0.1913% (0.27 0.02 0.02) = 0.013% Distance limit 4.94 A violated in 4 structures by 2.01 A, kept. Peak 372 (0.87, 8.07, 122.54 ppm): 16 chemical-shift based assignments, quality = 0.534, support = 0.49, residual support = 0.707: QG2 VAL 125 - HN CYS 121 9.66 +/- 2.39 8.270% * 38.4301% (0.81 0.48 0.29) = 33.552% kept QG2 VAL 125 - HN VAL 122 8.07 +/- 2.26 14.016% * 18.9904% (0.44 0.43 0.84) = 28.101% kept QG2 VAL 13 - HN CYS 121 15.23 +/- 6.66 9.110% * 16.5324% (0.14 1.16 2.32) = 15.901% kept QD1 LEU 90 - HN CYS 121 13.35 +/- 6.39 8.579% * 7.8617% (0.78 0.10 0.02) = 7.121% kept QG1 VAL 80 - HN CYS 121 10.43 +/- 3.50 10.317% * 5.2845% (0.49 0.11 0.02) = 5.756% kept QD1 LEU 90 - HN VAL 122 13.47 +/- 6.50 9.477% * 4.3538% (0.42 0.10 0.02) = 4.356% kept QG1 VAL 80 - HN VAL 122 10.58 +/- 3.49 10.004% * 2.8441% (0.27 0.11 0.02) = 3.004% kept QG2 VAL 13 - HN VAL 122 16.18 +/- 6.37 5.482% * 1.4531% (0.08 0.19 0.02) = 0.841% kept QG2 ILE 100 - HN CYS 121 16.14 +/- 4.80 2.859% * 1.6014% (0.81 0.02 0.02) = 0.483% kept QG2 ILE 100 - HN VAL 122 15.42 +/- 4.75 3.200% * 0.8763% (0.44 0.02 0.02) = 0.296% kept QG2 VAL 40 - HN CYS 121 13.80 +/- 4.11 5.396% * 0.4110% (0.21 0.02 0.02) = 0.234% kept QG2 VAL 40 - HN VAL 122 14.00 +/- 3.78 6.462% * 0.2249% (0.11 0.02 0.02) = 0.153% kept QG2 VAL 87 - HN CYS 121 15.10 +/- 3.80 1.618% * 0.4110% (0.21 0.02 0.02) = 0.070% QG1 VAL 47 - HN CYS 121 13.91 +/- 3.09 1.701% * 0.3233% (0.16 0.02 0.02) = 0.058% QG2 VAL 87 - HN VAL 122 15.11 +/- 4.10 1.604% * 0.2249% (0.11 0.02 0.02) = 0.038% QG1 VAL 47 - HN VAL 122 13.85 +/- 3.02 1.908% * 0.1769% (0.09 0.02 0.02) = 0.036% Distance limit 5.16 A violated in 0 structures by 0.04 A, kept. Peak 373 (1.79, 8.20, 122.46 ppm): 11 chemical-shift based assignments, quality = 0.62, support = 1.33, residual support = 6.38: HD3 LYS+ 117 - HN LYS+ 117 4.50 +/- 0.46 44.291% * 14.5608% (0.24 1.62 12.36) = 37.382% kept HG3 LYS+ 63 - HN LYS+ 117 16.71 +/- 8.64 14.009% * 44.3984% (0.78 1.53 3.15) = 36.054% kept HB3 LYS+ 63 - HN LYS+ 117 16.61 +/- 8.01 12.581% * 27.0560% (0.98 0.75 3.15) = 19.730% kept HG2 PRO 31 - HN LYS+ 117 18.66 +/- 6.85 9.968% * 11.0927% (0.82 0.37 0.02) = 6.409% kept HB2 GLU- 109 - HN LYS+ 117 16.16 +/- 4.16 6.475% * 0.3804% (0.52 0.02 0.02) = 0.143% kept HB3 LYS+ 108 - HN LYS+ 117 17.81 +/- 4.58 1.466% * 0.7215% (0.98 0.02 0.02) = 0.061% HD3 LYS+ 72 - HN LYS+ 117 14.86 +/- 4.11 3.356% * 0.2973% (0.40 0.02 0.02) = 0.058% HG3 ARG+ 53 - HN LYS+ 117 22.31 +/- 7.17 2.085% * 0.4678% (0.63 0.02 0.02) = 0.057% HB3 GLU- 18 - HN LYS+ 117 18.13 +/- 6.75 3.131% * 0.2714% (0.37 0.02 0.02) = 0.049% HB3 ARG+ 84 - HN LYS+ 117 17.99 +/- 4.47 1.284% * 0.5526% (0.75 0.02 0.02) = 0.041% HG3 LYS+ 108 - HN LYS+ 117 17.95 +/- 4.49 1.353% * 0.2010% (0.27 0.02 0.02) = 0.016% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 374 (0.85, 8.20, 122.46 ppm): 7 chemical-shift based assignments, quality = 0.672, support = 1.99, residual support = 12.3: HG2 LYS+ 117 - HN LYS+ 117 3.71 +/- 0.67 65.373% * 95.4216% (0.67 2.00 12.36) = 99.622% kept QD1 LEU 90 - HN LYS+ 117 15.92 +/- 6.32 11.958% * 0.8986% (0.63 0.02 0.02) = 0.172% kept QG2 VAL 13 - HN LYS+ 117 16.84 +/- 7.60 3.251% * 1.2823% (0.90 0.02 0.02) = 0.067% QG1 VAL 94 - HN LYS+ 117 15.63 +/- 6.29 11.688% * 0.3093% (0.22 0.02 0.02) = 0.058% QG1 VAL 13 - HN LYS+ 117 17.05 +/- 8.25 4.092% * 0.6228% (0.44 0.02 0.02) = 0.041% QD1 ILE 29 - HN LYS+ 117 15.35 +/- 4.55 2.254% * 0.6228% (0.44 0.02 0.02) = 0.022% QG2 ILE 100 - HN LYS+ 117 17.93 +/- 4.19 1.384% * 0.8426% (0.59 0.02 0.02) = 0.019% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 375 (8.20, 8.20, 122.46 ppm): 1 diagonal assignment: HN LYS+ 117 - HN LYS+ 117 (0.93) kept Peak 376 (1.37, 8.20, 122.46 ppm): 9 chemical-shift based assignments, quality = 0.808, support = 0.02, residual support = 0.158: QG2 THR 39 - HN LYS+ 117 14.95 +/- 4.75 17.476% * 13.4217% (0.88 0.02 0.71) = 20.067% kept QB ALA 11 - HN LYS+ 117 17.68 +/- 7.88 14.605% * 13.8151% (0.90 0.02 0.02) = 17.262% kept HG2 LYS+ 78 - HN LYS+ 117 17.40 +/- 4.95 11.525% * 14.8333% (0.97 0.02 0.02) = 14.626% kept HG13 ILE 68 - HN LYS+ 117 15.72 +/- 3.52 14.764% * 10.8673% (0.71 0.02 0.02) = 13.727% kept HB3 LYS+ 20 - HN LYS+ 117 18.23 +/- 5.64 9.444% * 13.4217% (0.88 0.02 0.02) = 10.844% kept HG3 LYS+ 81 - HN LYS+ 117 19.30 +/- 5.67 10.980% * 9.0772% (0.59 0.02 0.02) = 8.527% kept HB3 LEU 17 - HN LYS+ 117 17.56 +/- 7.39 8.958% * 10.8673% (0.71 0.02 0.02) = 8.328% kept HG3 ARG+ 22 - HN LYS+ 117 21.66 +/- 5.22 4.665% * 9.0772% (0.59 0.02 0.02) = 3.623% kept HD3 LYS+ 20 - HN LYS+ 117 19.21 +/- 5.41 7.582% * 4.6191% (0.30 0.02 0.02) = 2.996% kept Distance limit 5.50 A violated in 17 structures by 3.63 A, eliminated. Peak unassigned. Peak 377 (4.78, 8.20, 122.46 ppm): 2 chemical-shift based assignments, quality = 0.841, support = 0.02, residual support = 0.02: HA ASN 15 - HN LYS+ 117 18.32 +/- 8.19 55.749% * 74.5230% (0.98 0.02 0.02) = 78.656% kept HA LEU 23 - HN LYS+ 117 21.49 +/- 5.23 44.251% * 25.4770% (0.33 0.02 0.02) = 21.344% kept Distance limit 5.50 A violated in 19 structures by 9.81 A, eliminated. Peak unassigned. Peak 378 (4.36, 8.20, 122.46 ppm): 8 chemical-shift based assignments, quality = 0.698, support = 0.02, residual support = 0.02: HB THR 61 - HN LYS+ 117 17.44 +/- 6.64 15.803% * 18.6868% (0.90 0.02 0.02) = 24.076% kept HA LYS+ 60 - HN LYS+ 117 18.55 +/- 8.21 14.706% * 13.9052% (0.67 0.02 0.02) = 16.671% kept HA2 GLY 26 - HN LYS+ 117 22.13 +/- 6.23 8.981% * 19.8424% (0.96 0.02 0.02) = 14.528% kept HA TRP 51 - HN LYS+ 117 20.41 +/- 6.40 10.239% * 14.6996% (0.71 0.02 0.02) = 12.271% kept HA ALA 37 - HN LYS+ 117 20.45 +/- 7.00 12.231% * 11.4608% (0.55 0.02 0.02) = 11.428% kept HA SER 27 - HN LYS+ 117 22.39 +/- 6.05 9.802% * 10.6504% (0.52 0.02 0.02) = 8.511% kept HA ALA 91 - HN LYS+ 117 19.63 +/- 8.77 15.075% * 6.2480% (0.30 0.02 0.02) = 7.679% kept HA SER 88 - HN LYS+ 117 20.58 +/- 7.55 13.162% * 4.5068% (0.22 0.02 0.02) = 4.836% kept Distance limit 5.36 A violated in 15 structures by 4.29 A, eliminated. Peak unassigned. Peak 379 (8.70, 8.71, 122.58 ppm): 1 diagonal assignment: * HN VAL 40 - HN VAL 40 (0.86) kept Peak 380 (2.47, 8.71, 122.58 ppm): 7 chemical-shift based assignments, quality = 0.52, support = 4.24, residual support = 50.0: * O HB VAL 40 - HN VAL 40 3.04 +/- 0.50 81.982% * 99.3481% (0.52 10.0 4.24 50.01) = 99.976% kept HG3 GLU- 45 - HN VAL 40 9.43 +/- 1.53 4.272% * 0.1577% (0.83 1.0 0.02 0.02) = 0.008% HB3 PRO 35 - HN VAL 40 9.80 +/- 1.46 4.325% * 0.0911% (0.48 1.0 0.02 0.02) = 0.005% HG3 PRO 35 - HN VAL 40 10.26 +/- 1.59 4.145% * 0.0776% (0.41 1.0 0.02 0.02) = 0.004% HG3 MET 118 - HN VAL 40 18.56 +/- 6.80 3.087% * 0.0776% (0.41 1.0 0.02 0.02) = 0.003% HA1 GLY 58 - HN VAL 40 15.30 +/- 2.64 1.307% * 0.1615% (0.85 1.0 0.02 0.02) = 0.003% HG2 PRO 112 - HN VAL 40 16.05 +/- 3.52 0.882% * 0.0863% (0.45 1.0 0.02 0.02) = 0.001% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 381 (0.88, 8.71, 122.58 ppm): 9 chemical-shift based assignments, quality = 0.442, support = 4.47, residual support = 49.9: QG2 VAL 40 - HN VAL 40 2.14 +/- 0.56 74.970% * 93.8574% (0.44 4.48 50.01) = 99.709% kept HG3 LYS+ 117 - HN VAL 40 17.97 +/- 7.02 4.604% * 2.3073% (0.25 0.20 0.02) = 0.151% kept QG2 VAL 87 - HN VAL 40 11.98 +/- 4.95 10.639% * 0.4190% (0.44 0.02 0.02) = 0.063% QG1 VAL 80 - HN VAL 40 10.74 +/- 4.75 3.360% * 0.7484% (0.79 0.02 0.02) = 0.036% QD1 LEU 90 - HN VAL 40 11.33 +/- 3.99 2.815% * 0.5292% (0.56 0.02 0.02) = 0.021% QG1 VAL 47 - HN VAL 40 9.01 +/- 1.82 1.943% * 0.3508% (0.37 0.02 0.02) = 0.010% QD1 LEU 67 - HN VAL 40 11.70 +/- 2.29 1.025% * 0.2885% (0.31 0.02 0.02) = 0.004% QG2 VAL 125 - HN VAL 40 19.23 +/- 3.51 0.266% * 0.9326% (0.99 0.02 0.02) = 0.004% QG2 ILE 100 - HN VAL 40 14.55 +/- 2.76 0.378% * 0.5669% (0.60 0.02 0.02) = 0.003% Reference assignment not found: QG1 VAL 40 - HN VAL 40 Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 382 (4.73, 8.71, 122.58 ppm): 6 chemical-shift based assignments, quality = 0.56, support = 1.72, residual support = 2.82: O HA THR 39 - HN VAL 40 2.90 +/- 0.48 85.660% * 99.5033% (0.56 10.0 1.72 2.82) = 99.983% kept HA LYS+ 20 - HN VAL 40 11.02 +/- 2.29 3.125% * 0.1884% (0.91 1.0 0.02 0.02) = 0.007% HA2 GLY 30 - HN VAL 40 11.73 +/- 3.00 2.961% * 0.1320% (0.64 1.0 0.02 0.02) = 0.005% HA VAL 99 - HN VAL 40 14.01 +/- 3.64 5.319% * 0.0567% (0.27 1.0 0.02 0.02) = 0.004% HA THR 61 - HN VAL 40 14.36 +/- 3.27 1.258% * 0.0839% (0.41 1.0 0.02 0.02) = 0.001% HA GLN 16 - HN VAL 40 15.25 +/- 3.30 1.677% * 0.0357% (0.17 1.0 0.02 0.02) = 0.001% Reference assignment not found: HA VAL 40 - HN VAL 40 Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 383 (3.43, 8.71, 122.58 ppm): 4 chemical-shift based assignments, quality = 0.196, support = 4.12, residual support = 50.0: O HA VAL 40 - HN VAL 40 2.79 +/- 0.08 89.442% * 99.1459% (0.20 10.0 4.12 50.01) = 99.977% kept HA VAL 62 - HN VAL 40 13.93 +/- 4.26 2.904% * 0.3039% (0.60 1.0 0.02 0.02) = 0.010% HA VAL 80 - HN VAL 40 12.11 +/- 5.43 6.473% * 0.0877% (0.17 1.0 0.02 0.02) = 0.006% HA ILE 48 - HN VAL 40 12.90 +/- 1.86 1.181% * 0.4625% (0.91 1.0 0.02 0.02) = 0.006% Reference assignment not found: HA THR 39 - HN VAL 40 Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 384 (8.16, 8.71, 122.58 ppm): 4 chemical-shift based assignments, quality = 0.988, support = 4.72, residual support = 28.0: * T HN SER 41 - HN VAL 40 2.65 +/- 0.28 80.205% * 99.2584% (0.99 10.00 4.73 28.08) = 99.859% kept HN ASN 119 - HN VAL 40 16.44 +/- 6.12 16.797% * 0.6581% (0.25 1.00 0.53 0.02) = 0.139% kept HN SER 77 - HN VAL 40 14.23 +/- 5.05 2.056% * 0.0682% (0.68 1.00 0.02 0.02) = 0.002% HN ALA 33 - HN VAL 40 13.12 +/- 2.21 0.942% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 385 (0.71, 8.71, 122.58 ppm): 11 chemical-shift based assignments, quality = 0.539, support = 4.06, residual support = 47.1: QG1 VAL 40 - HN VAL 40 3.00 +/- 0.67 49.204% * 76.8266% (0.52 4.26 50.01) = 94.246% kept QG2 THR 96 - HN VAL 40 12.36 +/- 4.24 10.951% * 20.2315% (0.89 0.66 0.02) = 5.524% kept QD1 ILE 19 - HN VAL 40 7.12 +/- 2.80 15.750% * 0.1904% (0.27 0.02 0.18) = 0.075% QG2 ILE 48 - HN VAL 40 10.83 +/- 1.97 2.542% * 0.5862% (0.85 0.02 0.02) = 0.037% HG12 ILE 19 - HN VAL 40 9.18 +/- 3.71 9.289% * 0.1355% (0.20 0.02 0.18) = 0.031% HG LEU 74 - HN VAL 40 14.02 +/- 3.35 1.455% * 0.6321% (0.91 0.02 0.02) = 0.023% QD1 ILE 68 - HN VAL 40 12.04 +/- 3.52 2.529% * 0.3333% (0.48 0.02 0.02) = 0.021% QG2 ILE 101 - HN VAL 40 14.07 +/- 2.45 1.090% * 0.6239% (0.90 0.02 0.02) = 0.017% QG2 VAL 94 - HN VAL 40 10.96 +/- 3.50 3.232% * 0.1525% (0.22 0.02 0.02) = 0.012% HG3 LYS+ 66 - HN VAL 40 13.46 +/- 3.18 2.647% * 0.1355% (0.20 0.02 0.02) = 0.009% QG2 ILE 68 - HN VAL 40 13.54 +/- 3.63 1.313% * 0.1525% (0.22 0.02 0.02) = 0.005% Reference assignment not found: QG2 VAL 40 - HN VAL 40 Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 386 (4.95, 8.71, 122.58 ppm): 4 chemical-shift based assignments, quality = 0.779, support = 0.02, residual support = 0.02: HA ALA 33 - HN VAL 40 11.94 +/- 2.31 35.274% * 23.4785% (0.68 0.02 0.02) = 35.178% kept HA HIS+ 98 - HN VAL 40 14.18 +/- 3.31 20.769% * 32.9860% (0.95 0.02 0.02) = 29.099% kept HA ILE 101 - HN VAL 40 16.27 +/- 3.10 16.816% * 32.9860% (0.95 0.02 0.02) = 23.561% kept HA MET 97 - HN VAL 40 13.43 +/- 3.62 27.142% * 10.5495% (0.31 0.02 0.02) = 12.162% kept Distance limit 5.50 A violated in 17 structures by 4.63 A, eliminated. Peak unassigned. Peak 387 (8.25, 8.27, 122.56 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 388 (4.83, 8.27, 122.56 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 389 (4.74, 8.27, 122.56 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 390 (8.42, 8.43, 122.24 ppm): 1 diagonal assignment: * HN GLU- 75 - HN GLU- 75 (0.89) kept Peak 391 (2.23, 8.43, 122.24 ppm): 19 chemical-shift based assignments, quality = 0.929, support = 2.52, residual support = 4.5: HG2 PRO 112 - HN GLU- 75 8.30 +/- 5.20 21.238% * 76.4466% (1.00 2.68 4.95) = 88.825% kept HA1 GLY 58 - HN GLU- 75 14.85 +/- 5.92 10.412% * 17.2034% (0.40 1.48 0.96) = 9.800% kept HG3 GLU- 18 - HN GLU- 75 14.48 +/- 4.84 8.465% * 0.3933% (0.69 0.02 0.02) = 0.182% kept HG2 GLU- 64 - HN GLU- 75 13.51 +/- 3.97 7.342% * 0.4489% (0.78 0.02 0.02) = 0.180% kept HG3 GLN 102 - HN GLU- 75 17.54 +/- 5.60 5.682% * 0.4585% (0.80 0.02 0.55) = 0.143% kept HG3 GLU- 56 - HN GLU- 75 19.39 +/- 6.81 3.392% * 0.5417% (0.94 0.02 0.02) = 0.101% kept HB3 PRO 35 - HN GLU- 75 17.40 +/- 3.20 3.668% * 0.4947% (0.86 0.02 0.02) = 0.099% HG2 GLU- 56 - HN GLU- 75 19.50 +/- 6.87 3.344% * 0.4967% (0.87 0.02 0.02) = 0.091% HG3 GLU- 10 - HN GLU- 75 19.92 +/- 5.45 2.947% * 0.5135% (0.89 0.02 0.02) = 0.083% HB3 ASN 15 - HN GLU- 75 16.48 +/- 5.35 3.377% * 0.4376% (0.76 0.02 0.02) = 0.081% HG3 MET 97 - HN GLU- 75 15.05 +/- 2.89 4.947% * 0.2787% (0.49 0.02 0.02) = 0.075% HG3 GLU- 109 - HN GLU- 75 15.86 +/- 6.00 2.271% * 0.5135% (0.89 0.02 0.02) = 0.064% HG3 GLU- 64 - HN GLU- 75 13.64 +/- 3.74 4.394% * 0.2622% (0.46 0.02 0.02) = 0.063% HB3 PRO 52 - HN GLU- 75 19.42 +/- 6.86 2.110% * 0.5286% (0.92 0.02 0.02) = 0.061% HB2 GLU- 50 - HN GLU- 75 15.86 +/- 3.81 2.874% * 0.3473% (0.61 0.02 0.02) = 0.055% HG3 GLN 16 - HN GLU- 75 15.02 +/- 6.15 8.424% * 0.1003% (0.17 0.02 0.02) = 0.046% HG3 MET 126 - HN GLU- 75 16.86 +/- 2.81 2.170% * 0.2149% (0.37 0.02 0.02) = 0.026% HG3 GLU- 107 - HN GLU- 75 18.57 +/- 4.13 1.424% * 0.1767% (0.31 0.02 0.02) = 0.014% HG3 GLU- 54 - HN GLU- 75 20.80 +/- 6.92 1.519% * 0.1428% (0.25 0.02 0.02) = 0.012% Reference assignment not found: HG3 GLU- 75 - HN GLU- 75 Distance limit 5.06 A violated in 7 structures by 1.33 A, kept. Peak 392 (1.55, 8.43, 122.24 ppm): 9 chemical-shift based assignments, quality = 0.847, support = 2.3, residual support = 6.04: HB3 LEU 90 - HN GLU- 75 12.84 +/- 8.10 21.767% * 61.2479% (0.87 2.99 8.33) = 72.408% kept HG13 ILE 29 - HN GLU- 75 13.60 +/- 5.45 11.415% * 11.4145% (0.94 0.51 0.02) = 7.076% kept HG12 ILE 29 - HN GLU- 75 13.32 +/- 5.49 13.371% * 9.6770% (0.80 0.51 0.02) = 7.027% kept QG2 THR 24 - HN GLU- 75 16.03 +/- 5.82 12.616% * 10.2370% (0.99 0.44 0.10) = 7.015% kept HD3 LYS+ 60 - HN GLU- 75 14.88 +/- 7.02 17.726% * 6.4573% (0.45 0.61 0.02) = 6.217% kept HG LEU 17 - HN GLU- 75 12.20 +/- 6.71 17.863% * 0.1775% (0.37 0.02 0.02) = 0.172% kept QB ALA 42 - HN GLU- 75 11.33 +/- 3.03 2.721% * 0.3787% (0.80 0.02 0.02) = 0.056% HD3 LYS+ 81 - HN GLU- 75 14.05 +/- 1.89 1.356% * 0.2488% (0.52 0.02 0.02) = 0.018% HB ILE 19 - HN GLU- 75 13.78 +/- 2.64 1.164% * 0.1613% (0.34 0.02 0.02) = 0.010% Reference assignment not found: HG LEU 74 - HN GLU- 75 Distance limit 5.10 A violated in 0 structures by 0.06 A, kept. Peak 393 (2.02, 8.43, 122.24 ppm): 16 chemical-shift based assignments, quality = 0.424, support = 2.84, residual support = 14.6: * O HB3 GLU- 75 - HN GLU- 75 3.04 +/- 0.41 51.941% * 74.3742% (0.40 10.0 2.91 15.64) = 90.704% kept HG2 PRO 112 - HN GLU- 75 8.30 +/- 5.20 17.759% * 14.7652% (0.59 1.0 2.68 4.95) = 6.157% kept HG3 PRO 112 - HN GLU- 75 9.00 +/- 4.98 14.494% * 9.0913% (0.87 1.0 1.12 4.95) = 3.094% kept HG2 PRO 116 - HN GLU- 75 12.66 +/- 2.92 1.526% * 0.1862% (1.00 1.0 0.02 0.02) = 0.007% HB2 GLU- 18 - HN GLU- 75 14.37 +/- 4.20 1.623% * 0.1674% (0.89 1.0 0.02 0.02) = 0.006% HG2 PRO 86 - HN GLU- 75 14.41 +/- 2.84 1.651% * 0.1355% (0.72 1.0 0.02 0.02) = 0.005% HB3 MET 118 - HN GLU- 75 12.10 +/- 1.91 1.485% * 0.1495% (0.80 1.0 0.02 0.02) = 0.005% HB3 PRO 31 - HN GLU- 75 15.36 +/- 5.14 1.171% * 0.1766% (0.94 1.0 0.02 0.02) = 0.005% HB3 GLU- 45 - HN GLU- 75 14.45 +/- 3.17 1.050% * 0.1426% (0.76 1.0 0.02 0.02) = 0.004% HG3 PRO 86 - HN GLU- 75 14.24 +/- 3.00 2.430% * 0.0465% (0.25 1.0 0.02 0.02) = 0.003% HB2 HIS+ 14 - HN GLU- 75 17.68 +/- 5.43 0.598% * 0.1495% (0.80 1.0 0.02 0.02) = 0.002% HB3 GLU- 54 - HN GLU- 75 19.98 +/- 6.49 0.510% * 0.1495% (0.80 1.0 0.02 0.02) = 0.002% HB3 LYS+ 110 - HN GLU- 75 14.49 +/- 5.06 0.893% * 0.0837% (0.45 1.0 0.02 0.02) = 0.002% HB3 GLU- 10 - HN GLU- 75 19.30 +/- 5.06 0.433% * 0.1674% (0.89 1.0 0.02 0.02) = 0.002% HB3 GLU- 107 - HN GLU- 75 18.25 +/- 3.91 0.330% * 0.1866% (1.00 1.0 0.02 0.02) = 0.001% HG3 GLU- 64 - HN GLU- 75 13.64 +/- 3.74 2.107% * 0.0284% (0.15 1.0 0.02 0.02) = 0.001% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 394 (1.40, 8.43, 122.24 ppm): 11 chemical-shift based assignments, quality = 0.752, support = 0.854, residual support = 3.19: HG LEU 67 - HN GLU- 75 6.00 +/- 2.33 28.353% * 34.8622% (0.83 0.75 5.61) = 52.002% kept HG13 ILE 68 - HN GLU- 75 7.92 +/- 1.84 16.516% * 44.7561% (0.72 1.11 0.65) = 38.888% kept QB ALA 91 - HN GLU- 75 12.50 +/- 5.68 13.490% * 5.5988% (0.17 0.57 0.63) = 3.974% kept HG2 LYS+ 78 - HN GLU- 75 10.12 +/- 1.26 6.089% * 7.2225% (0.34 0.38 0.02) = 2.314% kept QB ALA 93 - HN GLU- 75 12.41 +/- 5.18 10.087% * 3.7506% (0.87 0.08 0.02) = 1.990% kept HD3 LYS+ 20 - HN GLU- 75 14.71 +/- 4.31 3.943% * 1.1105% (1.00 0.02 0.02) = 0.230% kept QG2 THR 39 - HN GLU- 75 10.88 +/- 3.25 7.158% * 0.5856% (0.52 0.02 0.02) = 0.221% kept QB ALA 37 - HN GLU- 75 14.27 +/- 3.32 4.823% * 0.7200% (0.65 0.02 0.02) = 0.183% kept HG13 ILE 100 - HN GLU- 75 17.44 +/- 4.44 1.916% * 0.9655% (0.87 0.02 0.02) = 0.097% HD3 LYS+ 44 - HN GLU- 75 14.21 +/- 4.29 6.190% * 0.2775% (0.25 0.02 0.02) = 0.090% QB ALA 11 - HN GLU- 75 16.83 +/- 3.93 1.434% * 0.1506% (0.14 0.02 0.02) = 0.011% Reference assignment not found: HG LEU 74 - HN GLU- 75 Distance limit 5.50 A violated in 0 structures by 0.10 A, kept. Peak 395 (1.89, 8.43, 122.24 ppm): 11 chemical-shift based assignments, quality = 0.45, support = 1.88, residual support = 4.61: HG2 PRO 112 - HN GLU- 75 8.30 +/- 5.20 21.860% * 47.7873% (0.25 2.68 4.95) = 61.390% kept HB2 PRO 112 - HN GLU- 75 9.17 +/- 5.05 13.416% * 40.0446% (0.76 0.75 4.95) = 31.572% kept HG3 LYS+ 120 - HN GLU- 75 8.62 +/- 1.97 13.866% * 5.0357% (0.69 0.10 0.02) = 4.103% kept HB3 CYS 123 - HN GLU- 75 9.85 +/- 2.24 12.027% * 1.3252% (0.94 0.02 0.02) = 0.937% kept HB3 GLN 16 - HN GLU- 75 14.36 +/- 6.52 10.251% * 1.3978% (1.00 0.02 0.02) = 0.842% kept HG2 GLU- 18 - HN GLU- 75 14.47 +/- 4.97 6.028% * 1.3978% (1.00 0.02 0.02) = 0.495% kept HB3 ARG+ 53 - HN GLU- 75 18.81 +/- 6.36 2.724% * 1.1701% (0.83 0.02 0.02) = 0.187% kept * HB3 GLN 102 - HN GLU- 75 17.24 +/- 5.80 3.698% * 0.7931% (0.56 0.02 0.55) = 0.172% kept HB2 LEU 23 - HN GLU- 75 16.19 +/- 5.58 8.092% * 0.2453% (0.17 0.02 0.18) = 0.117% kept HD3 LYS+ 63 - HN GLU- 75 16.03 +/- 3.88 3.678% * 0.5258% (0.37 0.02 0.02) = 0.114% kept HB3 GLU- 56 - HN GLU- 75 19.00 +/- 7.33 4.360% * 0.2772% (0.20 0.02 0.02) = 0.071% Distance limit 4.63 A violated in 2 structures by 0.46 A, kept. Peak 396 (0.82, 8.43, 122.24 ppm): 9 chemical-shift based assignments, quality = 0.785, support = 1.4, residual support = 6.12: QD2 LEU 67 - HN GLU- 75 4.48 +/- 1.61 37.649% * 34.0800% (0.69 1.59 5.61) = 57.171% kept QD2 LEU 90 - HN GLU- 75 11.60 +/- 6.28 19.600% * 39.0550% (0.92 1.35 8.33) = 34.108% kept QG1 VAL 94 - HN GLU- 75 11.69 +/- 5.25 10.958% * 10.3220% (0.98 0.34 1.50) = 5.040% kept QD1 ILE 29 - HN GLU- 75 11.35 +/- 4.34 4.664% * 14.7583% (0.80 0.59 0.02) = 3.067% kept QD2 LEU 17 - HN GLU- 75 10.29 +/- 5.04 18.441% * 0.6130% (0.98 0.02 0.02) = 0.504% kept QG1 VAL 13 - HN GLU- 75 15.13 +/- 5.34 2.488% * 0.5008% (0.80 0.02 0.02) = 0.056% HG2 LYS+ 117 - HN GLU- 75 13.67 +/- 2.43 1.340% * 0.3541% (0.56 0.02 0.02) = 0.021% QG2 VAL 13 - HN GLU- 75 14.87 +/- 5.04 2.333% * 0.1930% (0.31 0.02 0.02) = 0.020% QD1 ILE 100 - HN GLU- 75 13.36 +/- 3.63 2.526% * 0.1238% (0.20 0.02 0.02) = 0.014% Reference assignment not found: HG LEU 74 - HN GLU- 75 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 397 (8.48, 8.50, 122.19 ppm): 1 diagonal assignment: HN LYS+ 113 - HN LYS+ 113 (0.60) kept Peak 398 (4.72, 8.50, 122.19 ppm): 6 chemical-shift based assignments, quality = 0.47, support = 0.02, residual support = 0.02: HA THR 61 - HN LYS+ 113 14.32 +/- 7.31 28.116% * 16.1902% (0.44 0.02 0.02) = 28.071% kept HA2 GLY 30 - HN LYS+ 113 15.40 +/- 4.76 14.951% * 20.5818% (0.56 0.02 0.02) = 18.976% kept HA LYS+ 20 - HN LYS+ 113 15.84 +/- 3.19 12.170% * 22.0987% (0.60 0.02 0.02) = 16.584% kept HA THR 39 - HN LYS+ 113 16.99 +/- 4.03 13.748% * 19.3402% (0.52 0.02 0.02) = 16.397% kept HA GLN 16 - HN LYS+ 113 18.40 +/- 7.98 19.564% * 9.1662% (0.25 0.02 0.02) = 11.058% kept HA VAL 99 - HN LYS+ 113 16.42 +/- 3.58 11.452% * 12.6230% (0.34 0.02 0.02) = 8.914% kept Distance limit 5.23 A violated in 16 structures by 3.65 A, eliminated. Peak unassigned. Peak 399 (4.81, 8.50, 122.19 ppm): 2 chemical-shift based assignments, quality = 0.55, support = 0.02, residual support = 0.02: HB THR 39 - HN LYS+ 113 17.55 +/- 3.42 51.156% * 53.9915% (0.59 0.02 0.02) = 55.138% kept HA LEU 23 - HN LYS+ 113 17.82 +/- 4.26 48.844% * 46.0085% (0.50 0.02 0.02) = 44.862% kept Distance limit 5.45 A violated in 20 structures by 9.36 A, eliminated. Peak unassigned. Peak 400 (1.84, 8.50, 122.19 ppm): 11 chemical-shift based assignments, quality = 0.105, support = 3.42, residual support = 7.5: HG2 PRO 112 - HN LYS+ 113 3.88 +/- 0.69 57.155% * 68.6309% (0.09 3.54 7.78) = 96.462% kept HB2 LYS+ 66 - HN LYS+ 113 11.73 +/- 3.94 6.386% * 9.3801% (0.58 0.08 0.02) = 1.473% kept HB3 LYS+ 72 - HN LYS+ 113 13.72 +/- 4.79 3.398% * 8.0614% (0.39 0.10 0.02) = 0.674% kept HD3 LYS+ 72 - HN LYS+ 113 14.39 +/- 5.25 3.543% * 4.2507% (0.21 0.10 0.02) = 0.370% kept HB2 PRO 59 - HN LYS+ 113 16.03 +/- 6.90 5.987% * 2.3611% (0.57 0.02 0.02) = 0.348% kept HB3 LYS+ 60 - HN LYS+ 113 15.85 +/- 7.01 5.427% * 1.7145% (0.41 0.02 0.02) = 0.229% kept HB VAL 94 - HN LYS+ 113 18.14 +/- 6.17 4.957% * 0.9368% (0.23 0.02 0.02) = 0.114% kept HG3 LYS+ 108 - HN LYS+ 113 11.47 +/- 2.39 3.207% * 1.2149% (0.29 0.02 0.02) = 0.096% HB2 GLU- 109 - HN LYS+ 113 10.47 +/- 1.71 5.699% * 0.6224% (0.15 0.02 0.02) = 0.087% HB2 PRO 104 - HN LYS+ 113 16.35 +/- 3.78 2.047% * 1.5139% (0.36 0.02 0.02) = 0.076% HD3 LYS+ 117 - HN LYS+ 113 12.92 +/- 2.08 2.196% * 1.3132% (0.32 0.02 0.02) = 0.071% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 401 (4.40, 8.50, 122.19 ppm): 14 chemical-shift based assignments, quality = 0.555, support = 1.31, residual support = 7.77: O HA PRO 112 - HN LYS+ 113 3.13 +/- 0.37 64.769% * 98.6878% (0.56 10.0 1.31 7.78) = 99.937% kept HA PRO 116 - HN LYS+ 113 8.45 +/- 1.97 9.914% * 0.1419% (0.52 1.0 0.02 0.02) = 0.022% HA ASN 57 - HN LYS+ 113 18.33 +/- 6.78 6.022% * 0.1604% (0.59 1.0 0.02 0.02) = 0.015% HA HIS+ 14 - HN LYS+ 113 21.32 +/- 7.73 3.374% * 0.1059% (0.39 1.0 0.02 0.02) = 0.006% HA SER 88 - HN LYS+ 113 20.72 +/- 6.98 2.285% * 0.1124% (0.41 1.0 0.02 0.02) = 0.004% HA LYS+ 66 - HN LYS+ 113 11.61 +/- 3.62 3.454% * 0.0673% (0.25 1.0 0.02 0.02) = 0.004% HA PRO 104 - HN LYS+ 113 16.45 +/- 4.26 1.120% * 0.1633% (0.60 1.0 0.02 0.02) = 0.003% HA THR 95 - HN LYS+ 113 18.78 +/- 4.99 1.007% * 0.1622% (0.60 1.0 0.02 0.02) = 0.003% HA ALA 91 - HN LYS+ 113 20.27 +/- 7.38 1.508% * 0.0926% (0.34 1.0 0.02 0.02) = 0.002% HA LYS+ 60 - HN LYS+ 113 15.71 +/- 7.31 2.779% * 0.0364% (0.13 1.0 0.02 0.02) = 0.002% HA PRO 86 - HN LYS+ 113 20.09 +/- 4.62 0.642% * 0.1310% (0.48 1.0 0.02 0.02) = 0.001% HA SER 27 - HN LYS+ 113 18.78 +/- 5.39 0.927% * 0.0558% (0.21 1.0 0.02 0.02) = 0.001% HA TRP 51 - HN LYS+ 113 16.83 +/- 6.15 1.544% * 0.0324% (0.12 1.0 0.02 0.02) = 0.001% HA ALA 37 - HN LYS+ 113 20.62 +/- 4.79 0.654% * 0.0505% (0.19 1.0 0.02 0.02) = 0.001% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 402 (2.20, 8.50, 122.19 ppm): 20 chemical-shift based assignments, quality = 0.585, support = 3.23, residual support = 7.0: HG2 PRO 112 - HN LYS+ 113 3.88 +/- 0.69 32.393% * 66.0593% (0.60 3.54 7.78) = 89.050% kept HG2 GLU- 64 - HN LYS+ 113 12.57 +/- 6.75 8.872% * 14.0037% (0.59 0.76 0.81) = 5.170% kept HG3 GLU- 64 - HN LYS+ 113 12.50 +/- 6.74 8.826% * 11.6248% (0.45 0.83 0.81) = 4.270% kept HB3 GLU- 75 - HN LYS+ 113 11.02 +/- 4.99 6.920% * 2.5726% (0.11 0.75 0.02) = 0.741% kept HG3 GLU- 18 - HN LYS+ 113 18.14 +/- 5.32 3.879% * 2.9644% (0.25 0.38 0.02) = 0.479% kept HG3 GLN 16 - HN LYS+ 113 18.32 +/- 7.25 6.178% * 0.3549% (0.57 0.02 0.02) = 0.091% HB2 GLU- 50 - HN LYS+ 113 14.98 +/- 6.59 4.492% * 0.1826% (0.29 0.02 0.02) = 0.034% HA1 GLY 58 - HN LYS+ 113 16.29 +/- 5.78 5.945% * 0.1303% (0.21 0.02 0.02) = 0.032% HG2 GLN 16 - HN LYS+ 113 18.72 +/- 7.31 3.376% * 0.1543% (0.25 0.02 0.02) = 0.022% HG3 MET 126 - HN LYS+ 113 17.12 +/- 5.58 1.667% * 0.2725% (0.44 0.02 0.02) = 0.019% HG3 GLU- 109 - HN LYS+ 113 10.93 +/- 2.12 5.294% * 0.0835% (0.13 0.02 0.02) = 0.018% HG2 MET 126 - HN LYS+ 113 17.70 +/- 5.39 1.114% * 0.3549% (0.57 0.02 0.02) = 0.016% HG2 GLN 102 - HN LYS+ 113 16.18 +/- 5.90 3.301% * 0.0936% (0.15 0.02 0.02) = 0.013% HG3 GLN 102 - HN LYS+ 113 16.32 +/- 6.31 2.533% * 0.1158% (0.19 0.02 0.02) = 0.012% HB3 PRO 35 - HN LYS+ 113 21.13 +/- 4.61 0.623% * 0.2757% (0.44 0.02 0.02) = 0.007% HB2 ASP- 82 - HN LYS+ 113 16.59 +/- 4.88 1.563% * 0.1043% (0.17 0.02 0.02) = 0.007% HB3 PRO 104 - HN LYS+ 113 16.74 +/- 4.05 0.925% * 0.1682% (0.27 0.02 0.02) = 0.006% HB VAL 99 - HN LYS+ 113 15.80 +/- 3.22 0.647% * 0.1826% (0.29 0.02 0.02) = 0.005% HG3 MET 97 - HN LYS+ 113 18.08 +/- 2.83 0.418% * 0.2276% (0.36 0.02 0.02) = 0.004% HB3 PRO 52 - HN LYS+ 113 20.05 +/- 6.97 1.033% * 0.0743% (0.12 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 403 (4.26, 8.50, 122.19 ppm): 23 chemical-shift based assignments, quality = 0.437, support = 0.912, residual support = 0.421: HA VAL 122 - HN LYS+ 113 8.71 +/- 5.07 10.378% * 30.8456% (0.34 1.46 0.42) = 36.883% kept HA GLU- 64 - HN LYS+ 113 12.19 +/- 6.96 11.725% * 23.6831% (0.60 0.64 0.81) = 31.994% kept HA ASN 76 - HN LYS+ 113 12.53 +/- 5.18 5.180% * 18.6792% (0.48 0.63 0.02) = 11.148% kept HA VAL 65 - HN LYS+ 113 12.16 +/- 5.56 6.998% * 10.8882% (0.52 0.34 0.02) = 8.779% kept HA CYS 121 - HN LYS+ 113 8.54 +/- 4.79 9.610% * 6.6776% (0.12 0.91 0.02) = 7.394% kept HB3 CYS 121 - HN LYS+ 113 9.35 +/- 4.77 8.175% * 1.4769% (0.19 0.13 0.02) = 1.391% kept HA GLU- 75 - HN LYS+ 113 10.96 +/- 4.91 5.051% * 0.7429% (0.60 0.02 0.02) = 0.432% kept HA ALA 11 - HN LYS+ 113 22.90 +/- 8.44 4.689% * 0.5407% (0.44 0.02 0.02) = 0.292% kept HA ASN 119 - HN LYS+ 113 10.98 +/- 1.98 3.622% * 0.6219% (0.50 0.02 0.02) = 0.260% kept HD3 PRO 59 - HN LYS+ 113 16.02 +/- 6.17 3.216% * 0.5962% (0.48 0.02 0.02) = 0.221% kept HA VAL 94 - HN LYS+ 113 17.94 +/- 5.78 2.671% * 0.5690% (0.46 0.02 0.02) = 0.175% kept HA GLU- 107 - HN LYS+ 113 13.88 +/- 2.61 1.854% * 0.6219% (0.50 0.02 0.02) = 0.133% kept HB3 SER 49 - HN LYS+ 113 16.03 +/- 5.79 5.991% * 0.1744% (0.14 0.02 0.02) = 0.120% kept HA PRO 59 - HN LYS+ 113 16.08 +/- 6.94 2.620% * 0.3624% (0.29 0.02 0.02) = 0.109% kept HA LYS+ 108 - HN LYS+ 113 11.27 +/- 2.21 4.934% * 0.1857% (0.15 0.02 0.02) = 0.106% kept HA ARG+ 84 - HN LYS+ 113 15.84 +/- 4.15 1.376% * 0.5962% (0.48 0.02 0.02) = 0.095% HA LEU 90 - HN LYS+ 113 18.51 +/- 7.32 2.085% * 0.3624% (0.29 0.02 0.02) = 0.087% HA GLU- 56 - HN LYS+ 113 19.89 +/- 6.24 1.152% * 0.6459% (0.52 0.02 0.02) = 0.086% HA SER 85 - HN LYS+ 113 17.40 +/- 4.43 1.222% * 0.5962% (0.48 0.02 0.02) = 0.084% HA PRO 52 - HN LYS+ 113 18.55 +/- 6.63 1.189% * 0.5962% (0.48 0.02 0.02) = 0.082% HA GLU- 10 - HN LYS+ 113 22.96 +/- 7.81 3.081% * 0.1857% (0.15 0.02 0.02) = 0.066% HA THR 106 - HN LYS+ 113 14.47 +/- 3.28 2.036% * 0.1658% (0.13 0.02 0.02) = 0.039% HA GLU- 54 - HN LYS+ 113 21.21 +/- 6.44 1.147% * 0.1857% (0.15 0.02 0.02) = 0.025% Distance limit 5.26 A violated in 1 structures by 0.21 A, kept. Peak 404 (4.79, 8.45, 122.40 ppm): 6 chemical-shift based assignments, quality = 0.258, support = 0.02, residual support = 0.0699: HA LEU 23 - HN GLU- 75 16.38 +/- 5.29 20.398% * 26.6996% (0.36 0.02 0.18) = 31.771% kept HA ASN 15 - HN GLU- 75 16.13 +/- 4.84 17.495% * 20.6785% (0.28 0.02 0.02) = 21.105% kept HB THR 39 - HN GLU- 75 12.78 +/- 3.24 25.708% * 11.9969% (0.16 0.02 0.02) = 17.992% kept HA ASN 15 - HN LYS+ 113 19.19 +/- 7.52 16.481% * 14.1485% (0.19 0.02 0.02) = 13.603% kept HA LEU 23 - HN LYS+ 113 17.82 +/- 4.26 10.206% * 18.2682% (0.24 0.02 0.02) = 10.877% kept HB THR 39 - HN LYS+ 113 17.55 +/- 3.42 9.712% * 8.2084% (0.11 0.02 0.02) = 4.651% kept Distance limit 5.29 A violated in 16 structures by 4.03 A, eliminated. Peak unassigned. Peak 406 (0.83, 8.45, 122.40 ppm): 16 chemical-shift based assignments, quality = 0.274, support = 1.35, residual support = 5.96: QD2 LEU 67 - HN GLU- 75 4.48 +/- 1.61 29.062% * 25.8378% (0.21 1.59 5.61) = 50.911% kept QD2 LEU 90 - HN GLU- 75 11.60 +/- 6.28 15.402% * 34.5930% (0.33 1.35 8.33) = 36.125% kept QG1 VAL 94 - HN GLU- 75 11.69 +/- 5.25 8.577% * 11.1670% (0.42 0.34 1.50) = 6.494% kept QD1 ILE 29 - HN GLU- 75 11.35 +/- 4.34 3.670% * 18.6537% (0.40 0.59 0.02) = 4.642% kept QD2 LEU 17 - HN GLU- 75 10.29 +/- 5.04 12.491% * 0.5804% (0.37 0.02 0.02) = 0.492% kept QD2 LEU 17 - HN LYS+ 113 14.72 +/- 4.82 1.439% * 3.9925% (0.25 0.20 0.02) = 0.389% kept QD2 LEU 67 - HN LYS+ 113 9.99 +/- 2.78 3.137% * 1.4632% (0.14 0.13 0.02) = 0.311% kept QD2 LEU 90 - HN LYS+ 113 16.07 +/- 6.79 5.455% * 0.3499% (0.22 0.02 0.02) = 0.129% kept QG2 VAL 13 - HN LYS+ 113 17.85 +/- 6.65 8.095% * 0.2228% (0.14 0.02 0.02) = 0.122% kept QD1 ILE 29 - HN LYS+ 113 12.58 +/- 4.01 3.477% * 0.4331% (0.28 0.02 0.02) = 0.102% kept QG1 VAL 13 - HN LYS+ 113 18.20 +/- 6.70 2.497% * 0.4331% (0.28 0.02 0.02) = 0.073% QG1 VAL 94 - HN LYS+ 113 15.02 +/- 4.97 2.317% * 0.4538% (0.29 0.02 0.02) = 0.071% QG1 VAL 13 - HN GLU- 75 15.13 +/- 5.34 1.263% * 0.6330% (0.40 0.02 0.02) = 0.054% HG2 LYS+ 117 - HN GLU- 75 13.67 +/- 2.43 1.027% * 0.5114% (0.33 0.02 0.02) = 0.036% HG2 LYS+ 117 - HN LYS+ 113 12.21 +/- 2.02 1.134% * 0.3499% (0.22 0.02 0.02) = 0.027% QG2 VAL 13 - HN GLU- 75 14.87 +/- 5.04 0.956% * 0.3257% (0.21 0.02 0.02) = 0.021% Reference assignment not found: HG LEU 74 - HN GLU- 75 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 407 (4.30, 8.45, 122.40 ppm): 28 chemical-shift based assignments, quality = 0.245, support = 1.49, residual support = 3.88: HA LEU 90 - HN GLU- 75 13.04 +/- 6.98 7.845% * 37.3589% (0.24 2.54 8.33) = 41.173% kept HA CYS 121 - HN GLU- 75 4.96 +/- 1.69 13.459% * 7.7052% (0.38 0.33 2.16) = 14.570% kept HA CYS 121 - HN LYS+ 113 8.54 +/- 4.79 6.976% * 14.4375% (0.26 0.91 0.02) = 14.149% kept HA VAL 122 - HN LYS+ 113 8.71 +/- 5.07 6.883% * 12.6522% (0.14 1.46 0.42) = 12.234% kept HA ILE 29 - HN GLU- 75 13.76 +/- 5.18 4.464% * 9.5816% (0.31 0.51 0.02) = 6.010% kept HD3 PRO 59 - HN GLU- 75 14.25 +/- 6.67 6.199% * 5.5625% (0.12 0.77 0.23) = 4.844% kept HA VAL 94 - HN GLU- 75 14.05 +/- 6.01 4.413% * 3.5134% (0.13 0.44 1.50) = 2.178% kept HB3 CYS 121 - HN LYS+ 113 9.35 +/- 4.77 5.440% * 1.7447% (0.22 0.13 0.02) = 1.334% kept HA VAL 122 - HN GLU- 75 6.88 +/- 1.63 6.219% * 1.3225% (0.21 0.10 2.08) = 1.155% kept HA VAL 65 - HN LYS+ 113 12.16 +/- 5.56 5.784% * 1.3333% (0.06 0.34 0.02) = 1.083% kept HB3 CYS 121 - HN GLU- 75 5.61 +/- 1.81 10.187% * 0.3968% (0.33 0.02 2.16) = 0.568% kept HA ALA 93 - HN GLU- 75 14.66 +/- 6.26 1.417% * 1.0612% (0.22 0.08 0.02) = 0.211% kept HA ILE 29 - HN LYS+ 113 15.63 +/- 4.96 1.877% * 0.2580% (0.21 0.02 0.02) = 0.068% HA THR 106 - HN LYS+ 113 14.47 +/- 3.28 1.426% * 0.3081% (0.25 0.02 0.02) = 0.062% HA ARG+ 84 - HN GLU- 75 9.31 +/- 1.92 2.293% * 0.1444% (0.12 0.02 0.02) = 0.046% HA PRO 52 - HN GLU- 75 18.08 +/- 6.23 2.179% * 0.1444% (0.12 0.02 0.02) = 0.044% HA LEU 90 - HN LYS+ 113 18.51 +/- 7.32 1.483% * 0.2011% (0.17 0.02 0.02) = 0.042% HA VAL 65 - HN GLU- 75 10.45 +/- 2.83 2.273% * 0.1156% (0.09 0.02 0.02) = 0.037% HD3 PRO 59 - HN LYS+ 113 16.02 +/- 6.17 2.651% * 0.0988% (0.08 0.02 0.02) = 0.037% HA SER 85 - HN GLU- 75 11.30 +/- 2.14 1.543% * 0.1444% (0.12 0.02 0.02) = 0.031% HA ALA 93 - HN LYS+ 113 18.86 +/- 6.61 0.942% * 0.1869% (0.15 0.02 0.02) = 0.025% HA ASP- 36 - HN GLU- 75 17.13 +/- 3.00 0.309% * 0.5180% (0.43 0.02 0.02) = 0.023% HA THR 106 - HN GLU- 75 17.95 +/- 4.34 0.325% * 0.4504% (0.37 0.02 0.02) = 0.021% HA SER 85 - HN LYS+ 113 17.40 +/- 4.43 0.995% * 0.0988% (0.08 0.02 0.02) = 0.014% HA ARG+ 84 - HN LYS+ 113 15.84 +/- 4.15 0.965% * 0.0988% (0.08 0.02 0.02) = 0.013% HA VAL 94 - HN LYS+ 113 17.94 +/- 5.78 0.657% * 0.1096% (0.09 0.02 0.02) = 0.010% HA ASP- 36 - HN LYS+ 113 20.87 +/- 4.33 0.202% * 0.3544% (0.29 0.02 0.02) = 0.010% HA PRO 52 - HN LYS+ 113 18.55 +/- 6.63 0.592% * 0.0988% (0.08 0.02 0.02) = 0.008% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 408 (4.25, 8.43, 122.17 ppm): 23 chemical-shift based assignments, quality = 0.692, support = 1.65, residual support = 15.3: * O HA GLU- 75 - HN GLU- 75 2.50 +/- 0.28 52.622% * 83.3805% (0.69 10.0 1.67 15.64) = 97.624% kept HA ASN 76 - HN GLU- 75 5.24 +/- 0.55 8.185% * 7.6194% (0.93 1.0 1.13 0.02) = 1.388% kept HA PRO 59 - HN GLU- 75 15.40 +/- 6.51 4.261% * 5.0262% (0.90 1.0 0.77 0.23) = 0.477% kept HD3 PRO 59 - HN GLU- 75 14.25 +/- 6.67 10.962% * 1.6399% (0.29 1.0 0.77 0.23) = 0.400% kept HA VAL 94 - HN GLU- 75 14.05 +/- 6.01 4.032% * 0.8405% (0.26 1.0 0.44 1.50) = 0.075% HA VAL 122 - HN GLU- 75 6.88 +/- 1.63 4.676% * 0.1113% (0.15 1.0 0.10 2.08) = 0.012% HA ASN 119 - HN GLU- 75 9.77 +/- 2.24 1.633% * 0.1331% (0.92 1.0 0.02 0.02) = 0.005% HA GLU- 56 - HN GLU- 75 18.05 +/- 7.15 1.122% * 0.1304% (0.90 1.0 0.02 0.02) = 0.003% HA GLU- 64 - HN GLU- 75 12.90 +/- 3.41 1.176% * 0.0947% (0.65 1.0 0.02 0.02) = 0.002% HA VAL 65 - HN GLU- 75 10.45 +/- 2.83 1.887% * 0.0518% (0.36 1.0 0.02 0.02) = 0.002% HA ALA 42 - HN GLU- 75 14.03 +/- 3.19 1.063% * 0.0725% (0.50 1.0 0.02 0.02) = 0.002% HA ARG+ 84 - HN GLU- 75 9.31 +/- 1.92 1.429% * 0.0426% (0.29 1.0 0.02 0.02) = 0.001% HA PRO 52 - HN GLU- 75 18.08 +/- 6.23 1.365% * 0.0426% (0.29 1.0 0.02 0.02) = 0.001% HA GLU- 54 - HN GLU- 75 19.86 +/- 7.06 0.506% * 0.1001% (0.69 1.0 0.02 0.02) = 0.001% HB3 SER 49 - HN GLU- 75 16.23 +/- 3.45 1.061% * 0.0440% (0.30 1.0 0.02 0.02) = 0.001% HA SER 85 - HN GLU- 75 11.30 +/- 2.14 1.082% * 0.0426% (0.29 1.0 0.02 0.02) = 0.001% HA GLU- 18 - HN GLU- 75 14.26 +/- 4.25 0.707% * 0.0567% (0.39 1.0 0.02 0.02) = 0.001% HA SER 49 - HN GLU- 75 15.90 +/- 3.73 0.624% * 0.0618% (0.43 1.0 0.02 0.02) = 0.001% HA LYS+ 108 - HN GLU- 75 15.98 +/- 3.89 0.360% * 0.1001% (0.69 1.0 0.02 0.02) = 0.001% HA GLU- 107 - HN GLU- 75 17.72 +/- 4.54 0.235% * 0.1331% (0.92 1.0 0.02 0.02) = 0.001% HA ALA 11 - HN GLU- 75 19.99 +/- 5.38 0.207% * 0.1376% (0.95 1.0 0.02 0.02) = 0.001% HA GLU- 109 - HN GLU- 75 15.25 +/- 5.71 0.596% * 0.0383% (0.26 1.0 0.02 0.02) = 0.001% HA GLU- 10 - HN GLU- 75 19.81 +/- 4.84 0.207% * 0.1001% (0.69 1.0 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 409 (8.42, 8.43, 122.17 ppm): 1 diagonal assignment: * HN GLU- 75 - HN GLU- 75 (0.79) kept Peak 412 (7.81, 7.81, 122.18 ppm): 1 diagonal assignment: * HN LYS+ 55 - HN LYS+ 55 (0.96) kept Peak 413 (1.76, 7.81, 122.18 ppm): 8 chemical-shift based assignments, quality = 0.308, support = 1.98, residual support = 2.01: HG3 ARG+ 53 - HN LYS+ 55 3.52 +/- 0.93 66.423% * 85.3327% (0.31 2.00 2.03) = 98.979% kept HG3 LYS+ 63 - HN LYS+ 55 14.19 +/- 4.40 4.870% * 4.6185% (0.20 0.17 0.02) = 0.393% kept HB3 LEU 23 - HN LYS+ 55 10.13 +/- 3.36 9.462% * 1.9034% (0.68 0.02 0.02) = 0.314% kept HB ILE 48 - HN LYS+ 55 11.30 +/- 2.32 5.180% * 1.4579% (0.52 0.02 0.02) = 0.132% kept HG2 PRO 31 - HN LYS+ 55 17.49 +/- 4.59 11.782% * 0.4853% (0.17 0.02 0.02) = 0.100% HB2 LYS+ 117 - HN LYS+ 55 23.37 +/- 7.26 1.002% * 2.0121% (0.72 0.02 0.02) = 0.035% HB2 LEU 17 - HN LYS+ 55 20.45 +/- 4.81 0.657% * 2.6212% (0.94 0.02 0.02) = 0.030% HB3 GLU- 18 - HN LYS+ 55 20.82 +/- 3.42 0.624% * 1.5688% (0.56 0.02 0.02) = 0.017% Reference assignment not found: HB3 ARG+ 53 - HN LYS+ 55 Distance limit 4.33 A violated in 0 structures by 0.13 A, kept. Peak 414 (9.06, 7.81, 122.18 ppm): 2 chemical-shift based assignments, quality = 0.831, support = 3.48, residual support = 12.6: * T HN GLU- 54 - HN LYS+ 55 2.18 +/- 0.50 99.224% * 99.9131% (0.83 10.00 3.48 12.61) = 99.999% kept HN LYS+ 66 - HN LYS+ 55 15.58 +/- 4.81 0.776% * 0.0869% (0.72 1.00 0.02 0.02) = 0.001% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 415 (1.93, 7.81, 122.18 ppm): 15 chemical-shift based assignments, quality = 0.604, support = 3.09, residual support = 10.8: * O HB3 LYS+ 55 - HN LYS+ 55 2.57 +/- 0.47 68.821% * 90.7181% (0.60 10.0 3.11 10.87) = 98.999% kept HB3 GLU- 56 - HN LYS+ 55 6.05 +/- 0.70 8.685% * 6.7880% (0.68 1.0 1.32 9.56) = 0.935% kept HG2 PRO 112 - HN LYS+ 55 18.47 +/- 5.70 1.609% * 1.4779% (0.35 1.0 0.57 0.12) = 0.038% HB2 LEU 23 - HN LYS+ 55 9.66 +/- 3.86 3.682% * 0.1086% (0.72 1.0 0.02 0.02) = 0.006% HG3 PRO 31 - HN LYS+ 55 17.11 +/- 4.40 4.387% * 0.0847% (0.56 1.0 0.02 0.02) = 0.006% HB2 PRO 116 - HN LYS+ 55 22.86 +/- 7.63 1.966% * 0.1482% (0.99 1.0 0.02 0.02) = 0.005% HD3 LYS+ 63 - HN LYS+ 55 14.77 +/- 4.61 2.782% * 0.0671% (0.45 1.0 0.02 0.02) = 0.003% HB ILE 29 - HN LYS+ 55 11.98 +/- 2.53 1.312% * 0.1341% (0.89 1.0 0.02 0.02) = 0.003% HB2 PRO 112 - HN LYS+ 55 19.25 +/- 5.83 2.171% * 0.0586% (0.39 1.0 0.02 0.12) = 0.002% HG3 PRO 116 - HN LYS+ 55 22.75 +/- 7.49 2.512% * 0.0416% (0.28 1.0 0.02 0.02) = 0.002% HB2 GLU- 75 - HN LYS+ 55 18.71 +/- 5.86 0.643% * 0.1198% (0.80 1.0 0.02 0.02) = 0.001% HB3 GLN 102 - HN LYS+ 55 15.77 +/- 4.52 0.764% * 0.0416% (0.28 1.0 0.02 0.02) = 0.001% HB2 GLU- 10 - HN LYS+ 55 25.68 +/- 6.02 0.145% * 0.1482% (0.99 1.0 0.02 0.02) = 0.000% HB3 GLU- 109 - HN LYS+ 55 22.58 +/- 5.11 0.349% * 0.0262% (0.17 1.0 0.02 0.02) = 0.000% HB VAL 13 - HN LYS+ 55 25.86 +/- 5.30 0.170% * 0.0373% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 416 (4.50, 7.81, 122.18 ppm): 6 chemical-shift based assignments, quality = 0.762, support = 0.02, residual support = 0.02: HB THR 46 - HN LYS+ 55 12.63 +/- 4.16 35.042% * 17.3436% (0.64 0.02 0.02) = 32.680% kept HB THR 79 - HN LYS+ 55 19.19 +/- 7.93 17.603% * 26.7506% (0.99 0.02 0.02) = 25.321% kept HA SER 77 - HN LYS+ 55 19.40 +/- 7.03 17.217% * 21.4678% (0.80 0.02 0.02) = 19.874% kept HA CYS 123 - HN LYS+ 55 23.19 +/- 6.95 13.410% * 21.4678% (0.80 0.02 0.02) = 15.480% kept HA LYS+ 32 - HN LYS+ 55 19.41 +/- 4.01 12.583% * 8.2749% (0.31 0.02 0.02) = 5.599% kept HA MET 126 - HN LYS+ 55 29.63 +/- 6.97 4.146% * 4.6953% (0.17 0.02 0.02) = 1.047% kept Reference assignment not found: HA LYS+ 55 - HN LYS+ 55 Distance limit 4.74 A violated in 18 structures by 5.65 A, eliminated. Peak unassigned. Peak 417 (4.23, 7.81, 122.18 ppm): 16 chemical-shift based assignments, quality = 0.884, support = 2.76, residual support = 12.5: * O HA GLU- 54 - HN LYS+ 55 3.41 +/- 0.22 55.940% * 94.3454% (0.89 10.0 2.77 12.61) = 98.563% kept HA GLU- 56 - HN LYS+ 55 4.93 +/- 0.47 20.352% * 3.0214% (0.28 1.0 2.07 9.56) = 1.148% kept HA PRO 59 - HN LYS+ 55 10.32 +/- 2.80 8.226% * 1.7386% (0.64 1.0 0.51 0.02) = 0.267% kept HA ALA 42 - HN LYS+ 55 14.95 +/- 5.09 3.858% * 0.1043% (0.99 1.0 0.02 0.02) = 0.008% HA SER 49 - HN LYS+ 55 10.75 +/- 2.03 2.877% * 0.1052% (1.00 1.0 0.02 0.02) = 0.006% HB3 SER 49 - HN LYS+ 55 11.98 +/- 1.83 1.978% * 0.0494% (0.47 1.0 0.02 0.02) = 0.002% HA GLU- 10 - HN LYS+ 55 25.77 +/- 6.29 0.507% * 0.0943% (0.89 1.0 0.02 0.02) = 0.001% HA GLU- 18 - HN LYS+ 55 20.38 +/- 2.92 0.394% * 0.1050% (0.99 1.0 0.02 0.02) = 0.001% HA GLU- 109 - HN LYS+ 55 22.31 +/- 5.02 0.412% * 0.0995% (0.94 1.0 0.02 0.02) = 0.001% HA ASN 76 - HN LYS+ 55 19.77 +/- 6.22 1.118% * 0.0359% (0.34 1.0 0.02 0.02) = 0.001% HA LYS+ 108 - HN LYS+ 55 22.03 +/- 4.88 0.425% * 0.0943% (0.89 1.0 0.02 0.02) = 0.001% HA ASP- 82 - HN LYS+ 55 20.21 +/- 6.65 1.460% * 0.0262% (0.25 1.0 0.02 0.02) = 0.001% HA GLU- 12 - HN LYS+ 55 26.38 +/- 5.73 0.483% * 0.0723% (0.68 1.0 0.02 0.02) = 0.001% HA ALA 11 - HN LYS+ 55 26.11 +/- 6.15 0.658% * 0.0432% (0.41 1.0 0.02 0.02) = 0.001% HA ASN 119 - HN LYS+ 55 21.54 +/- 6.25 0.797% * 0.0325% (0.31 1.0 0.02 0.02) = 0.000% HA GLU- 107 - HN LYS+ 55 23.05 +/- 5.47 0.514% * 0.0325% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 418 (2.19, 7.81, 122.18 ppm): 17 chemical-shift based assignments, quality = 0.694, support = 0.75, residual support = 0.199: HA1 GLY 58 - HN LYS+ 55 7.49 +/- 1.57 26.020% * 11.8262% (0.33 0.75 0.35) = 34.778% kept HG3 GLU- 64 - HN LYS+ 55 14.01 +/- 3.78 7.268% * 41.8781% (0.83 1.05 0.13) = 34.402% kept HG2 PRO 112 - HN LYS+ 55 18.47 +/- 5.70 5.863% * 26.8513% (0.98 0.57 0.12) = 17.792% kept HG2 GLU- 64 - HN LYS+ 55 14.58 +/- 4.07 7.239% * 12.4753% (0.99 0.26 0.13) = 10.206% kept HB VAL 99 - HN LYS+ 55 15.05 +/- 3.74 5.493% * 0.8593% (0.89 0.02 0.02) = 0.534% kept HB3 PRO 104 - HN LYS+ 55 19.23 +/- 5.49 4.534% * 0.8312% (0.86 0.02 0.02) = 0.426% kept HB2 ASP- 82 - HN LYS+ 55 20.20 +/- 6.71 4.699% * 0.6582% (0.68 0.02 0.02) = 0.350% kept HG2 GLN 102 - HN LYS+ 55 15.56 +/- 4.08 4.219% * 0.6199% (0.64 0.02 0.02) = 0.296% kept HB2 GLU- 50 - HN LYS+ 55 9.81 +/- 1.78 14.611% * 0.1478% (0.15 0.02 0.02) = 0.244% kept HG2 GLN 16 - HN LYS+ 55 22.59 +/- 5.73 2.660% * 0.8003% (0.83 0.02 0.02) = 0.241% kept HB3 PRO 35 - HN LYS+ 55 22.96 +/- 4.60 2.424% * 0.6582% (0.68 0.02 0.02) = 0.180% kept HB3 GLU- 75 - HN LYS+ 55 18.51 +/- 5.63 5.412% * 0.2447% (0.25 0.02 0.02) = 0.150% kept HG3 GLN 16 - HN LYS+ 55 22.59 +/- 5.37 2.283% * 0.5425% (0.56 0.02 0.02) = 0.140% kept HG2 MET 126 - HN LYS+ 55 29.85 +/- 7.26 1.015% * 0.8845% (0.92 0.02 0.02) = 0.102% kept HG2 PRO 104 - HN LYS+ 55 18.53 +/- 4.71 3.095% * 0.2133% (0.22 0.02 0.02) = 0.075% HG3 MET 97 - HN LYS+ 55 18.81 +/- 3.13 2.155% * 0.2133% (0.22 0.02 0.02) = 0.052% HG3 MET 126 - HN LYS+ 55 29.42 +/- 7.01 1.008% * 0.2957% (0.31 0.02 0.02) = 0.034% Reference assignment not found: HG3 GLU- 54 - HN LYS+ 55 Distance limit 5.27 A violated in 9 structures by 1.35 A, kept. Peak 419 (1.28, 7.81, 122.18 ppm): 6 chemical-shift based assignments, quality = 0.76, support = 2.72, residual support = 10.9: * O HB2 LYS+ 55 - HN LYS+ 55 3.10 +/- 0.46 91.036% * 99.4769% (0.76 10.0 2.72 10.87) = 99.990% kept HG13 ILE 101 - HN LYS+ 55 14.82 +/- 3.88 2.073% * 0.1299% (0.99 1.0 0.02 0.02) = 0.003% HB3 LEU 74 - HN LYS+ 55 18.61 +/- 5.89 1.552% * 0.1129% (0.86 1.0 0.02 0.02) = 0.002% HG2 LYS+ 81 - HN LYS+ 55 20.67 +/- 7.87 1.290% * 0.1276% (0.98 1.0 0.02 0.02) = 0.002% HG2 LYS+ 32 - HN LYS+ 55 17.36 +/- 4.02 1.707% * 0.0894% (0.68 1.0 0.02 0.02) = 0.002% QB ALA 103 - HN LYS+ 55 14.82 +/- 3.90 2.342% * 0.0634% (0.48 1.0 0.02 0.02) = 0.002% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 420 (1.60, 7.81, 122.18 ppm): 10 chemical-shift based assignments, quality = 0.554, support = 0.02, residual support = 0.02: HB3 LYS+ 32 - HN LYS+ 55 18.44 +/- 4.57 9.441% * 18.2880% (0.76 0.02 0.02) = 20.644% kept HD3 LYS+ 32 - HN LYS+ 55 17.59 +/- 4.05 7.038% * 23.7183% (0.99 0.02 0.02) = 19.960% kept HG3 LYS+ 78 - HN LYS+ 55 20.31 +/- 7.11 10.318% * 10.7286% (0.45 0.02 0.02) = 13.237% kept HG LEU 23 - HN LYS+ 55 9.82 +/- 3.07 25.138% * 3.6923% (0.15 0.02 0.02) = 11.098% kept HG2 LYS+ 110 - HN LYS+ 55 22.76 +/- 5.57 3.775% * 19.1617% (0.80 0.02 0.02) = 8.648% kept HG LEU 43 - HN LYS+ 55 15.15 +/- 3.28 10.862% * 5.3277% (0.22 0.02 0.02) = 6.919% kept HG12 ILE 101 - HN LYS+ 55 14.69 +/- 4.26 11.427% * 4.7357% (0.20 0.02 0.02) = 6.470% kept HB VAL 122 - HN LYS+ 55 20.29 +/- 6.32 9.532% * 5.3277% (0.22 0.02 0.02) = 6.072% kept HB ILE 68 - HN LYS+ 55 19.23 +/- 5.68 7.394% * 5.3277% (0.22 0.02 0.02) = 4.710% kept HB ILE 19 - HN LYS+ 55 17.97 +/- 2.94 5.075% * 3.6923% (0.15 0.02 0.02) = 2.241% kept Distance limit 5.15 A violated in 16 structures by 2.53 A, eliminated. Peak unassigned. Peak 421 (8.59, 8.60, 122.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 422 (8.44, 8.60, 122.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 423 (3.93, 8.07, 122.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 424 (1.95, 8.07, 122.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 425 (4.42, 8.07, 122.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 426 (1.57, 8.07, 122.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 427 (2.35, 8.07, 122.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 428 (8.08, 8.07, 122.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 429 (0.87, 8.07, 122.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 430 (1.16, 8.07, 122.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 431 (7.31, 7.32, 122.31 ppm): 1 diagonal assignment: * HN VAL 47 - HN VAL 47 (0.87) kept Peak 432 (0.10, 7.32, 122.31 ppm): 1 chemical-shift based assignment, quality = 0.565, support = 5.75, residual support = 106.9: QG2 VAL 47 - HN VAL 47 2.23 +/- 0.56 100.000% *100.0000% (0.57 5.75 106.92) = 100.000% kept Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 433 (2.14, 7.32, 122.31 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 4.99, residual support = 104.5: * O HB VAL 47 - HN VAL 47 2.57 +/- 0.43 55.789% * 83.3902% (0.69 10.0 5.06 106.92) = 97.737% kept HG2 GLU- 45 - HN VAL 47 5.74 +/- 0.84 8.614% * 10.7806% (0.76 1.0 2.32 0.02) = 1.951% kept HG2 PRO 112 - HN VAL 47 14.01 +/- 5.02 2.081% * 4.8639% (0.92 1.0 0.87 0.02) = 0.213% kept HB3 LEU 43 - HN VAL 47 4.96 +/- 1.45 17.194% * 0.2212% (0.15 1.0 0.24 0.88) = 0.080% HA1 GLY 58 - HN VAL 47 9.13 +/- 2.46 8.904% * 0.0306% (0.25 1.0 0.02 0.02) = 0.006% HG2 GLU- 64 - HN VAL 47 11.28 +/- 2.96 1.934% * 0.0899% (0.74 1.0 0.02 0.02) = 0.004% HG3 GLU- 64 - HN VAL 47 10.83 +/- 2.57 1.330% * 0.1201% (0.99 1.0 0.02 0.02) = 0.003% HB2 ASP- 28 - HN VAL 47 12.08 +/- 1.50 0.762% * 0.1190% (0.98 1.0 0.02 0.02) = 0.002% HB3 LYS+ 78 - HN VAL 47 17.22 +/- 4.56 0.767% * 0.1014% (0.83 1.0 0.02 0.02) = 0.002% HB3 GLU- 75 - HN VAL 47 14.03 +/- 2.50 0.580% * 0.0906% (0.75 1.0 0.02 0.02) = 0.001% HB3 PRO 35 - HN VAL 47 14.23 +/- 3.15 0.905% * 0.0560% (0.46 1.0 0.02 0.02) = 0.001% HB VAL 105 - HN VAL 47 19.14 +/- 4.35 0.302% * 0.0687% (0.57 1.0 0.02 0.02) = 0.000% HG2 PRO 104 - HN VAL 47 16.81 +/- 4.50 0.477% * 0.0303% (0.25 1.0 0.02 0.02) = 0.000% HB VAL 87 - HN VAL 47 18.92 +/- 5.27 0.360% * 0.0375% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 434 (4.50, 7.32, 122.31 ppm): 6 chemical-shift based assignments, quality = 0.686, support = 3.71, residual support = 25.5: * HB THR 46 - HN VAL 47 3.60 +/- 0.40 89.544% * 97.7347% (0.69 3.71 25.55) = 99.935% kept HB THR 79 - HN VAL 47 16.19 +/- 5.56 4.647% * 0.7606% (0.99 0.02 0.02) = 0.040% HA SER 77 - HN VAL 47 16.17 +/- 3.57 1.632% * 0.5865% (0.76 0.02 0.02) = 0.011% HA LYS+ 32 - HN VAL 47 12.26 +/- 1.47 2.826% * 0.2134% (0.28 0.02 0.02) = 0.007% HA CYS 123 - HN VAL 47 19.68 +/- 4.31 1.017% * 0.5865% (0.76 0.02 0.02) = 0.007% HA MET 126 - HN VAL 47 26.34 +/- 4.70 0.333% * 0.1184% (0.15 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 435 (7.78, 7.32, 122.31 ppm): 6 chemical-shift based assignments, quality = 0.834, support = 4.8, residual support = 25.6: * T HN THR 46 - HN VAL 47 2.72 +/- 0.22 96.128% * 99.7488% (0.83 10.00 4.80 25.55) = 99.998% kept HN VAL 87 - HN VAL 47 17.73 +/- 4.75 0.754% * 0.0956% (0.80 1.00 0.02 0.02) = 0.001% HN ALA 37 - HN VAL 47 13.78 +/- 2.20 1.588% * 0.0407% (0.34 1.00 0.02 0.02) = 0.001% HN ALA 93 - HN VAL 47 16.63 +/- 3.39 0.761% * 0.0332% (0.28 1.00 0.02 0.02) = 0.000% HN SER 124 - HN VAL 47 20.80 +/- 4.59 0.455% * 0.0448% (0.37 1.00 0.02 0.02) = 0.000% HN VAL 125 - HN VAL 47 22.47 +/- 4.44 0.315% * 0.0369% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 436 (0.89, 7.32, 122.31 ppm): 9 chemical-shift based assignments, quality = 0.725, support = 5.2, residual support = 106.6: * QG1 VAL 47 - HN VAL 47 3.43 +/- 0.49 59.416% * 97.3225% (0.73 5.21 106.92) = 99.740% kept QG1 VAL 80 - HN VAL 47 11.90 +/- 4.78 16.779% * 0.5131% (1.00 0.02 0.02) = 0.148% kept QG2 VAL 40 - HN VAL 47 8.56 +/- 1.15 5.103% * 0.4117% (0.80 0.02 0.02) = 0.036% HG3 LYS+ 117 - HN VAL 47 18.17 +/- 6.07 3.946% * 0.2911% (0.57 0.02 0.02) = 0.020% QD1 LEU 67 - HN VAL 47 11.62 +/- 2.94 3.324% * 0.3326% (0.65 0.02 0.02) = 0.019% QG2 ILE 100 - HN VAL 47 11.12 +/- 3.03 4.657% * 0.1430% (0.28 0.02 0.02) = 0.011% QD1 LEU 90 - HN VAL 47 14.23 +/- 4.64 4.769% * 0.1282% (0.25 0.02 0.02) = 0.011% QG2 VAL 87 - HN VAL 47 15.41 +/- 3.83 1.385% * 0.4117% (0.80 0.02 0.02) = 0.010% QG2 VAL 125 - HN VAL 47 19.14 +/- 3.75 0.620% * 0.4460% (0.87 0.02 0.02) = 0.005% Distance limit 5.41 A violated in 0 structures by 0.00 A, kept. Peak 437 (1.29, 7.32, 122.31 ppm): 7 chemical-shift based assignments, quality = 0.34, support = 5.3, residual support = 25.5: * QG2 THR 46 - HN VAL 47 2.37 +/- 0.61 88.796% * 95.8933% (0.34 5.31 25.55) = 99.911% kept HG13 ILE 101 - HN VAL 47 11.44 +/- 3.28 3.247% * 0.7280% (0.69 0.02 0.02) = 0.028% HB2 LYS+ 55 - HN VAL 47 12.66 +/- 3.12 1.940% * 1.0575% (1.00 0.02 0.02) = 0.024% HG2 LYS+ 81 - HN VAL 47 17.70 +/- 6.18 1.750% * 0.6428% (0.61 0.02 0.02) = 0.013% QB ALA 103 - HN VAL 47 14.08 +/- 3.05 1.006% * 0.9784% (0.92 0.02 0.02) = 0.012% HG2 LYS+ 32 - HN VAL 47 10.08 +/- 2.36 2.289% * 0.2643% (0.25 0.02 0.02) = 0.007% HB3 LEU 74 - HN VAL 47 14.49 +/- 3.39 0.972% * 0.4357% (0.41 0.02 0.02) = 0.005% Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 438 (3.08, 7.32, 122.31 ppm): 3 chemical-shift based assignments, quality = 0.525, support = 4.59, residual support = 106.7: * O HA VAL 47 - HN VAL 47 2.79 +/- 0.08 79.149% * 97.9473% (0.53 10.0 4.60 106.92) = 99.823% kept HB3 TRP 51 - HN VAL 47 8.43 +/- 2.15 6.448% * 1.9884% (0.41 1.0 0.52 5.01) = 0.165% kept HA1 GLY 58 - HN VAL 47 9.13 +/- 2.46 14.403% * 0.0644% (0.35 1.0 0.02 0.02) = 0.012% Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 439 (8.48, 8.48, 122.22 ppm): 1 diagonal assignment: HN LYS+ 113 - HN LYS+ 113 (0.92) kept Peak 440 (4.37, 8.48, 122.22 ppm): 9 chemical-shift based assignments, quality = 0.809, support = 0.02, residual support = 0.02: HB THR 61 - HN LYS+ 113 13.88 +/- 7.22 20.231% * 15.0343% (0.95 0.02 0.02) = 26.767% kept HA2 GLY 26 - HN LYS+ 113 18.27 +/- 6.21 11.487% * 14.5414% (0.92 0.02 0.02) = 14.700% kept HA LYS+ 60 - HN LYS+ 113 15.71 +/- 7.31 10.502% * 13.9092% (0.88 0.02 0.02) = 12.855% kept HA TRP 51 - HN LYS+ 113 16.83 +/- 6.15 9.763% * 14.2534% (0.90 0.02 0.02) = 12.247% kept HA SER 27 - HN LYS+ 113 18.78 +/- 5.39 8.899% * 12.0653% (0.76 0.02 0.02) = 9.449% kept HA ALA 91 - HN LYS+ 113 20.27 +/- 7.38 12.192% * 8.5306% (0.54 0.02 0.02) = 9.153% kept HA SER 88 - HN LYS+ 113 20.72 +/- 6.98 12.251% * 6.7553% (0.43 0.02 0.02) = 7.283% kept HA ALA 37 - HN LYS+ 113 20.62 +/- 4.79 5.032% * 12.5856% (0.79 0.02 0.02) = 5.573% kept HA ASN 57 - HN LYS+ 113 18.33 +/- 6.78 9.643% * 2.3249% (0.15 0.02 0.02) = 1.973% kept Distance limit 3.99 A violated in 17 structures by 3.68 A, eliminated. Peak unassigned. Peak 441 (4.78, 8.48, 122.22 ppm): 2 chemical-shift based assignments, quality = 0.764, support = 0.02, residual support = 0.02: HA ASN 15 - HN LYS+ 113 19.19 +/- 7.52 46.711% * 72.5341% (0.94 0.02 0.02) = 69.833% kept HA LEU 23 - HN LYS+ 113 17.82 +/- 4.26 53.289% * 27.4659% (0.36 0.02 0.02) = 30.167% kept Distance limit 4.59 A violated in 18 structures by 9.55 A, eliminated. Peak unassigned. Peak 442 (1.76, 8.48, 122.22 ppm): 8 chemical-shift based assignments, quality = 0.491, support = 0.19, residual support = 2.13: HG3 LYS+ 63 - HN LYS+ 113 14.08 +/- 7.83 19.960% * 38.6655% (0.29 0.30 4.25) = 49.992% kept HB2 LEU 17 - HN LYS+ 113 17.27 +/- 7.00 13.528% * 37.2118% (0.79 0.11 0.02) = 32.608% kept HB2 LYS+ 117 - HN LYS+ 113 11.31 +/- 1.97 17.006% * 4.6769% (0.54 0.02 0.02) = 5.152% kept HB3 GLU- 18 - HN LYS+ 113 17.76 +/- 5.21 8.555% * 5.9986% (0.69 0.02 0.02) = 3.324% kept HB ILE 48 - HN LYS+ 113 14.53 +/- 6.43 14.430% * 3.1004% (0.36 0.02 0.02) = 2.898% kept HG3 ARG+ 53 - HN LYS+ 113 18.81 +/- 6.48 10.397% * 3.7036% (0.43 0.02 0.02) = 2.494% kept HB3 LEU 23 - HN LYS+ 113 17.31 +/- 4.86 8.536% * 4.3462% (0.50 0.02 0.02) = 2.403% kept HG2 PRO 31 - HN LYS+ 113 17.05 +/- 5.26 7.587% * 2.2968% (0.26 0.02 0.02) = 1.129% kept Distance limit 4.84 A violated in 10 structures by 2.44 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. Peak 443 (7.95, 7.96, 122.12 ppm): 1 diagonal assignment: * HN LYS+ 72 - HN LYS+ 72 (0.90) kept Peak 444 (1.85, 7.96, 122.12 ppm): 8 chemical-shift based assignments, quality = 0.999, support = 4.41, residual support = 42.0: * O HB3 LYS+ 72 - HN LYS+ 72 2.92 +/- 0.37 84.277% * 99.5526% (1.00 10.0 4.41 42.05) = 99.990% kept HB2 PRO 59 - HN LYS+ 72 18.38 +/- 7.42 4.492% * 0.0446% (0.45 1.0 0.02 0.02) = 0.002% HB2 LYS+ 66 - HN LYS+ 72 11.43 +/- 1.97 2.361% * 0.0797% (0.80 1.0 0.02 0.02) = 0.002% HB3 LYS+ 60 - HN LYS+ 72 18.55 +/- 5.84 1.748% * 0.0993% (1.00 1.0 0.02 0.02) = 0.002% HB VAL 94 - HN LYS+ 72 20.01 +/- 7.61 1.144% * 0.0893% (0.90 1.0 0.02 0.02) = 0.001% HB2 PRO 104 - HN LYS+ 72 20.67 +/- 6.51 0.809% * 0.0993% (1.00 1.0 0.02 0.02) = 0.001% HG2 PRO 112 - HN LYS+ 72 12.83 +/- 4.91 2.590% * 0.0177% (0.18 1.0 0.02 0.02) = 0.001% HG3 LYS+ 120 - HN LYS+ 72 11.71 +/- 2.59 2.578% * 0.0174% (0.17 1.0 0.02 0.02) = 0.001% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 445 (0.67, 7.96, 122.12 ppm): 7 chemical-shift based assignments, quality = 0.486, support = 4.02, residual support = 8.0: QG2 ILE 68 - HN LYS+ 72 3.10 +/- 0.63 85.271% * 94.3323% (0.49 4.03 8.02) = 99.782% kept * QG2 VAL 94 - HN LYS+ 72 16.34 +/- 6.73 5.022% * 2.4986% (0.49 0.11 0.02) = 0.156% kept QD1 ILE 19 - HN LYS+ 72 16.13 +/- 3.84 5.011% * 0.3955% (0.41 0.02 0.02) = 0.025% QG2 ILE 48 - HN LYS+ 72 15.63 +/- 2.80 0.951% * 0.9228% (0.96 0.02 0.02) = 0.011% QG1 VAL 62 - HN LYS+ 72 15.90 +/- 2.76 0.923% * 0.9284% (0.96 0.02 0.02) = 0.011% HG12 ILE 19 - HN LYS+ 72 19.63 +/- 4.48 1.327% * 0.5061% (0.53 0.02 0.02) = 0.008% QG2 ILE 101 - HN LYS+ 72 15.54 +/- 4.63 1.494% * 0.4164% (0.43 0.02 0.02) = 0.008% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 446 (1.49, 7.96, 122.12 ppm): 7 chemical-shift based assignments, quality = 0.476, support = 4.3, residual support = 38.7: * O HB2 LYS+ 72 - HN LYS+ 72 3.09 +/- 0.68 41.945% * 67.7583% (0.45 10.0 4.42 42.05) = 78.808% kept HG3 LYS+ 72 - HN LYS+ 72 3.39 +/- 0.73 36.137% * 12.8501% (0.34 1.0 4.99 42.05) = 12.876% kept QB ALA 70 - HN LYS+ 72 3.92 +/- 0.36 18.950% * 15.4584% (0.96 1.0 2.12 2.41) = 8.122% kept HB3 LEU 67 - HN LYS+ 72 8.81 +/- 1.13 1.869% * 3.6747% (0.45 1.0 1.08 0.33) = 0.190% kept HD3 LYS+ 108 - HN LYS+ 72 19.19 +/- 6.02 0.607% * 0.0856% (0.57 1.0 0.02 0.02) = 0.001% HB3 LYS+ 44 - HN LYS+ 72 17.97 +/- 4.48 0.292% * 0.1430% (0.94 1.0 0.02 0.02) = 0.001% HG13 ILE 48 - HN LYS+ 72 18.51 +/- 2.93 0.200% * 0.0299% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 447 (8.79, 7.96, 122.12 ppm): 4 chemical-shift based assignments, quality = 0.866, support = 0.996, residual support = 1.99: T HN SER 69 - HN LYS+ 72 3.75 +/- 0.73 93.616% * 99.7189% (0.87 10.00 1.00 1.99) = 99.993% kept HN THR 95 - HN LYS+ 72 19.82 +/- 6.85 2.171% * 0.1585% (0.69 1.00 0.02 0.02) = 0.004% HN ASN 57 - HN LYS+ 72 20.22 +/- 6.87 2.701% * 0.0712% (0.31 1.00 0.02 0.02) = 0.002% HN LYS+ 32 - HN LYS+ 72 20.08 +/- 5.08 1.512% * 0.0514% (0.22 1.00 0.02 0.02) = 0.001% Distance limit 4.88 A violated in 0 structures by 0.01 A, kept. Peak 448 (4.57, 7.96, 122.12 ppm): 5 chemical-shift based assignments, quality = 0.646, support = 4.65, residual support = 42.0: * O HA LYS+ 72 - HN LYS+ 72 2.92 +/- 0.01 96.484% * 99.6641% (0.65 10.0 4.65 42.05) = 99.996% kept HA LYS+ 78 - HN LYS+ 72 14.05 +/- 2.25 1.423% * 0.1537% (1.00 1.0 0.02 0.02) = 0.002% HA LYS+ 55 - HN LYS+ 72 22.48 +/- 6.55 0.514% * 0.1058% (0.69 1.0 0.02 0.02) = 0.001% HA LEU 17 - HN LYS+ 72 18.89 +/- 6.55 0.932% * 0.0526% (0.34 1.0 0.02 0.02) = 0.001% HA ASP- 25 - HN LYS+ 72 23.09 +/- 6.84 0.647% * 0.0238% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 449 (3.45, 7.96, 122.12 ppm): 6 chemical-shift based assignments, quality = 0.646, support = 3.64, residual support = 15.0: * O HA1 GLY 71 - HN LYS+ 72 3.27 +/- 0.31 88.558% * 99.3908% (0.65 10.0 3.64 14.96) = 99.982% kept HA VAL 80 - HN LYS+ 72 12.97 +/- 3.43 5.999% * 0.1523% (0.99 1.0 0.02 0.02) = 0.010% HA VAL 40 - HN LYS+ 72 17.40 +/- 4.88 2.958% * 0.1533% (1.00 1.0 0.02 0.02) = 0.005% HD3 PRO 31 - HN LYS+ 72 19.84 +/- 5.67 1.146% * 0.1230% (0.80 1.0 0.02 0.02) = 0.002% HA VAL 62 - HN LYS+ 72 18.98 +/- 3.45 0.659% * 0.1174% (0.76 1.0 0.02 0.02) = 0.001% HA ILE 48 - HN LYS+ 72 19.51 +/- 3.24 0.681% * 0.0632% (0.41 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 450 (4.12, 7.96, 122.12 ppm): 9 chemical-shift based assignments, quality = 0.597, support = 3.61, residual support = 14.4: * O HA2 GLY 71 - HN LYS+ 72 3.30 +/- 0.29 63.627% * 90.1457% (0.61 10.0 3.64 14.96) = 95.786% kept HA ALA 70 - HN LYS+ 72 4.52 +/- 0.51 27.530% * 9.1328% (0.41 1.0 2.99 2.41) = 4.199% kept HD2 PRO 59 - HN LYS+ 72 18.61 +/- 6.88 2.980% * 0.1190% (0.80 1.0 0.02 0.02) = 0.006% HA LYS+ 110 - HN LYS+ 72 16.73 +/- 6.45 2.303% * 0.1021% (0.69 1.0 0.02 0.02) = 0.004% HA ARG+ 53 - HN LYS+ 72 22.07 +/- 6.94 0.777% * 0.1372% (0.92 1.0 0.02 0.02) = 0.002% HB3 SER 49 - HN LYS+ 72 20.19 +/- 4.14 0.496% * 0.1380% (0.93 1.0 0.02 0.02) = 0.001% HA THR 46 - HN LYS+ 72 19.35 +/- 4.38 0.589% * 0.1136% (0.76 1.0 0.02 0.02) = 0.001% HA LYS+ 63 - HN LYS+ 72 17.65 +/- 3.33 1.073% * 0.0558% (0.37 1.0 0.02 0.02) = 0.001% HB2 SER 88 - HN LYS+ 72 20.36 +/- 5.12 0.623% * 0.0558% (0.37 1.0 0.02 0.02) = 0.001% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 451 (4.38, 8.39, 122.01 ppm): 14 chemical-shift based assignments, quality = 0.106, support = 0.0825, residual support = 0.02: HA SER 27 - HN GLU- 109 19.46 +/- 8.10 9.873% * 33.7749% (0.14 0.11 0.02) = 41.292% kept HB THR 61 - HN GLU- 109 16.97 +/- 5.40 11.251% * 19.3152% (0.08 0.11 0.02) = 26.911% kept HA PRO 112 - HN GLU- 109 9.66 +/- 1.47 19.943% * 1.9392% (0.04 0.02 0.02) = 4.789% kept HA PRO 104 - HN GLU- 109 12.17 +/- 2.56 12.247% * 3.0582% (0.07 0.02 0.02) = 4.638% kept HA TRP 51 - HN GLU- 109 18.57 +/- 5.82 6.292% * 5.0309% (0.12 0.02 0.02) = 3.920% kept HA LYS+ 60 - HN GLU- 109 18.58 +/- 4.80 5.400% * 5.2478% (0.12 0.02 0.02) = 3.509% kept HA THR 95 - HN GLU- 109 21.67 +/- 6.09 7.262% * 3.8107% (0.09 0.02 0.02) = 3.427% kept HA2 GLY 26 - HN GLU- 109 19.52 +/- 7.97 9.100% * 2.8168% (0.06 0.02 0.02) = 3.174% kept HA SER 88 - HN GLU- 109 24.47 +/- 6.78 3.651% * 6.0634% (0.14 0.02 0.02) = 2.741% kept HA ALA 91 - HN GLU- 109 24.88 +/- 6.62 2.134% * 6.2689% (0.14 0.02 0.02) = 1.656% kept HA ASN 57 - HN GLU- 109 21.47 +/- 4.64 2.594% * 4.0644% (0.09 0.02 0.02) = 1.306% kept HA PRO 116 - HN GLU- 109 15.88 +/- 3.72 6.304% * 1.5666% (0.04 0.02 0.02) = 1.223% kept HA ALA 37 - HN GLU- 109 25.00 +/- 5.11 1.429% * 5.7998% (0.13 0.02 0.02) = 1.026% kept HA PRO 86 - HN GLU- 109 23.84 +/- 5.29 2.521% * 1.2434% (0.03 0.02 0.02) = 0.388% kept Distance limit 5.40 A violated in 14 structures by 2.25 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. Peak 452 (1.81, 8.39, 122.01 ppm): 11 chemical-shift based assignments, quality = 0.138, support = 2.65, residual support = 14.8: O HB2 GLU- 109 - HN GLU- 109 3.39 +/- 0.58 33.173% * 81.6616% (0.14 10.0 2.59 16.34) = 84.760% kept HG3 LYS+ 108 - HN GLU- 109 3.87 +/- 1.00 23.876% * 11.9370% (0.13 1.0 3.26 6.46) = 8.917% kept HB3 LYS+ 108 - HN GLU- 109 3.33 +/- 1.02 33.308% * 6.0484% (0.08 1.0 2.62 6.46) = 6.303% kept HD3 LYS+ 72 - HN GLU- 109 17.43 +/- 6.62 6.231% * 0.0800% (0.14 1.0 0.02 0.02) = 0.016% HB3 LYS+ 63 - HN GLU- 109 16.89 +/- 6.11 0.680% * 0.0462% (0.08 1.0 0.02 0.02) = 0.001% HD3 LYS+ 117 - HN GLU- 109 19.06 +/- 4.71 0.406% * 0.0708% (0.12 1.0 0.02 0.02) = 0.001% HB3 ARG+ 84 - HN GLU- 109 21.09 +/- 5.67 0.240% * 0.0754% (0.13 1.0 0.02 0.02) = 0.001% HB2 LYS+ 66 - HN GLU- 109 15.30 +/- 5.01 0.775% * 0.0126% (0.02 1.0 0.02 0.02) = 0.000% HG2 PRO 31 - HN GLU- 109 19.76 +/- 6.46 0.530% * 0.0182% (0.03 1.0 0.02 0.02) = 0.000% HB2 PRO 59 - HN GLU- 109 19.48 +/- 3.73 0.264% * 0.0336% (0.06 1.0 0.02 0.02) = 0.000% HG3 LYS+ 63 - HN GLU- 109 17.28 +/- 5.86 0.517% * 0.0162% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 453 (8.86, 8.87, 121.88 ppm): 1 diagonal assignment: * HN ILE 68 - HN ILE 68 (0.87) kept Peak 454 (5.55, 8.87, 121.88 ppm): 1 chemical-shift based assignment, quality = 0.308, support = 5.2, residual support = 36.8: * O HA LEU 67 - HN ILE 68 2.37 +/- 0.11 100.000% *100.0000% (0.31 10.0 5.20 36.82) = 100.000% kept Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 455 (0.90, 8.87, 121.88 ppm): 10 chemical-shift based assignments, quality = 0.845, support = 5.46, residual support = 46.7: QD1 LEU 67 - HN ILE 68 3.09 +/- 0.98 44.433% * 78.7754% (0.94 5.25 36.82) = 87.082% kept HG12 ILE 68 - HN ILE 68 4.09 +/- 0.74 26.392% * 19.3849% (0.17 6.98 115.00) = 12.728% kept QG1 VAL 47 - HN ILE 68 12.96 +/- 3.72 11.962% * 0.3110% (0.98 0.02 0.02) = 0.093% QG1 VAL 80 - HN ILE 68 10.56 +/- 2.60 5.110% * 0.2753% (0.87 0.02 0.02) = 0.035% HG3 LYS+ 117 - HN ILE 68 15.87 +/- 4.36 4.411% * 0.2846% (0.90 0.02 0.02) = 0.031% QG2 VAL 125 - HN ILE 68 11.81 +/- 2.73 2.646% * 0.1670% (0.53 0.02 0.02) = 0.011% QG2 VAL 40 - HN ILE 68 12.55 +/- 3.14 1.028% * 0.3166% (1.00 0.02 0.02) = 0.008% QG2 VAL 80 - HN ILE 68 10.62 +/- 2.25 2.788% * 0.0979% (0.31 0.02 0.02) = 0.007% QG2 VAL 87 - HN ILE 68 15.39 +/- 3.61 0.558% * 0.3166% (1.00 0.02 0.02) = 0.004% HG3 LYS+ 110 - HN ILE 68 16.28 +/- 5.81 0.672% * 0.0706% (0.22 0.02 0.02) = 0.001% Reference assignment not found: HG13 ILE 68 - HN ILE 68 Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 456 (0.70, 8.87, 121.88 ppm): 10 chemical-shift based assignments, quality = 0.642, support = 6.07, residual support = 112.5: QG2 ILE 68 - HN ILE 68 3.42 +/- 0.30 54.431% * 93.0749% (0.65 6.21 115.00) = 97.665% kept HG LEU 74 - HN ILE 68 5.27 +/- 1.50 25.453% * 4.5135% (0.49 0.40 6.32) = 2.215% kept QG2 ILE 101 - HN ILE 68 12.64 +/- 5.04 5.947% * 0.4632% (1.00 0.02 0.02) = 0.053% QG2 ILE 48 - HN ILE 68 12.31 +/- 2.75 2.247% * 0.4395% (0.95 0.02 0.02) = 0.019% QG2 VAL 94 - HN ILE 68 14.23 +/- 5.56 2.849% * 0.2999% (0.65 0.02 0.02) = 0.016% QG2 THR 96 - HN ILE 68 14.87 +/- 4.57 1.322% * 0.4385% (0.94 0.02 0.02) = 0.011% QD1 ILE 19 - HN ILE 68 13.67 +/- 3.11 1.323% * 0.3366% (0.73 0.02 0.02) = 0.009% QG1 VAL 40 - HN ILE 68 12.51 +/- 3.40 4.241% * 0.0715% (0.15 0.02 0.02) = 0.006% HG12 ILE 19 - HN ILE 68 16.61 +/- 3.65 0.654% * 0.2812% (0.61 0.02 0.02) = 0.004% QG1 VAL 62 - HN ILE 68 12.49 +/- 2.03 1.534% * 0.0812% (0.17 0.02 0.02) = 0.002% Reference assignment not found: HG LEU 67 - HN ILE 68 Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 457 (1.63, 8.87, 121.88 ppm): 9 chemical-shift based assignments, quality = 0.996, support = 7.4, residual support = 115.0: O HB ILE 68 - HN ILE 68 2.67 +/- 0.45 80.411% * 99.4084% (1.00 10.0 7.40 115.00) = 99.979% kept HB VAL 122 - HN ILE 68 9.12 +/- 2.06 8.403% * 0.0994% (1.00 1.0 0.02 0.02) = 0.010% HG LEU 43 - HN ILE 68 14.27 +/- 3.44 2.069% * 0.0994% (1.00 1.0 0.02 0.02) = 0.003% HG LEU 23 - HN ILE 68 16.46 +/- 5.23 2.035% * 0.0987% (0.99 1.0 0.02 0.02) = 0.003% HG3 LYS+ 78 - HN ILE 68 12.89 +/- 2.51 2.317% * 0.0864% (0.87 1.0 0.02 0.02) = 0.003% HG12 ILE 101 - HN ILE 68 15.14 +/- 6.08 1.442% * 0.0996% (1.00 1.0 0.02 0.02) = 0.002% HG2 LYS+ 110 - HN ILE 68 16.10 +/- 5.90 0.883% * 0.0524% (0.53 1.0 0.02 0.02) = 0.001% HD3 LYS+ 32 - HN ILE 68 16.91 +/- 5.43 1.585% * 0.0248% (0.25 1.0 0.02 0.02) = 0.000% HB3 ARG+ 22 - HN ILE 68 17.40 +/- 5.45 0.855% * 0.0308% (0.31 1.0 0.02 0.02) = 0.000% Reference assignment not found: HB2 LEU 67 - HN ILE 68 Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 458 (1.38, 8.87, 121.88 ppm): 13 chemical-shift based assignments, quality = 0.886, support = 6.16, residual support = 100.8: HG13 ILE 68 - HN ILE 68 3.98 +/- 0.60 38.805% * 79.0494% (1.00 6.56 115.00) = 81.925% kept HG LEU 67 - HN ILE 68 4.33 +/- 0.92 34.145% * 19.7067% (0.37 4.36 36.82) = 17.971% kept QG2 THR 39 - HN ILE 68 12.19 +/- 3.63 8.893% * 0.2278% (0.94 0.02 0.02) = 0.054% HD3 LYS+ 20 - HN ILE 68 16.90 +/- 5.47 2.951% * 0.1841% (0.76 0.02 0.02) = 0.015% HB3 LYS+ 20 - HN ILE 68 16.03 +/- 5.30 2.290% * 0.1080% (0.45 0.02 0.02) = 0.007% HG2 LYS+ 78 - HN ILE 68 13.53 +/- 2.11 1.091% * 0.1929% (0.80 0.02 0.02) = 0.006% HG13 ILE 100 - HN ILE 68 17.23 +/- 5.62 1.879% * 0.0990% (0.41 0.02 0.02) = 0.005% QB ALA 37 - HN ILE 68 15.32 +/- 4.02 3.416% * 0.0536% (0.22 0.02 0.02) = 0.005% QB ALA 11 - HN ILE 68 18.67 +/- 4.76 1.065% * 0.1172% (0.49 0.02 0.02) = 0.003% QB ALA 93 - HN ILE 68 15.39 +/- 4.52 1.102% * 0.0990% (0.41 0.02 0.02) = 0.003% HB3 LEU 17 - HN ILE 68 16.15 +/- 5.60 1.585% * 0.0670% (0.28 0.02 0.02) = 0.003% HG3 ARG+ 22 - HN ILE 68 17.83 +/- 5.81 1.801% * 0.0477% (0.20 0.02 0.02) = 0.002% HG3 LYS+ 81 - HN ILE 68 15.27 +/- 3.23 0.977% * 0.0477% (0.20 0.02 0.02) = 0.001% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 459 (1.19, 8.87, 121.88 ppm): 5 chemical-shift based assignments, quality = 0.417, support = 4.15, residual support = 28.6: HB2 LEU 67 - HN ILE 68 3.76 +/- 0.63 43.948% * 64.2527% (0.28 5.31 36.82) = 73.163% kept HB2 LEU 74 - HN ILE 68 5.34 +/- 1.81 29.456% * 34.8249% (0.80 1.00 6.32) = 26.578% kept QG2 THR 106 - HN ILE 68 15.43 +/- 6.99 18.277% * 0.4236% (0.49 0.02 0.02) = 0.201% kept HB2 LEU 43 - HN ILE 68 13.88 +/- 3.61 5.160% * 0.3266% (0.37 0.02 0.02) = 0.044% HG3 PRO 59 - HN ILE 68 14.40 +/- 6.46 3.159% * 0.1722% (0.20 0.02 0.02) = 0.014% Reference assignment not found: HB ILE 68 - HN ILE 68 Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 460 (9.45, 8.87, 121.88 ppm): 1 chemical-shift based assignment, quality = 0.523, support = 0.02, residual support = 1.3: T HN HIS+ 98 - HN ILE 68 16.06 +/- 5.69 100.000% *100.0000% (0.52 10.00 0.02 1.30) = 100.000% kept Distance limit 5.48 A violated in 18 structures by 10.57 A, eliminated. Peak unassigned. Peak 462 (8.26, 8.28, 122.04 ppm): 1 diagonal assignment: HN ASP- 115 - HN ASP- 115 (0.38) kept Peak 463 (8.25, 8.26, 122.13 ppm): 1 diagonal assignment: HN ASP- 115 - HN ASP- 115 (0.85) kept Peak 464 (3.90, 8.26, 122.13 ppm): 6 chemical-shift based assignments, quality = 0.526, support = 4.27, residual support = 14.3: HD2 PRO 116 - HN ASP- 115 2.40 +/- 0.48 84.922% * 75.3073% (0.52 4.41 14.85) = 96.102% kept HB2 SER 77 - HN ASP- 115 15.44 +/- 4.83 10.881% * 23.7622% (0.78 0.91 0.02) = 3.885% kept HD2 PRO 86 - HN ASP- 115 18.73 +/- 5.87 1.175% * 0.3942% (0.59 0.02 0.02) = 0.007% HA GLU- 45 - HN ASP- 115 17.15 +/- 7.42 1.847% * 0.1003% (0.15 0.02 0.02) = 0.003% HB THR 96 - HN ASP- 115 20.11 +/- 5.18 0.835% * 0.1447% (0.22 0.02 0.02) = 0.002% HD3 PRO 35 - HN ASP- 115 19.21 +/- 4.48 0.340% * 0.2914% (0.44 0.02 0.02) = 0.001% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 465 (4.78, 8.26, 122.13 ppm): 2 chemical-shift based assignments, quality = 0.834, support = 0.02, residual support = 0.02: HA ASN 15 - HN ASP- 115 19.04 +/- 6.87 52.413% * 81.4908% (0.96 0.02 0.02) = 82.904% kept HA LEU 23 - HN ASP- 115 20.39 +/- 5.07 47.587% * 18.5092% (0.22 0.02 0.02) = 17.096% kept Distance limit 4.42 A violated in 20 structures by 10.75 A, eliminated. Peak unassigned. Peak 466 (2.72, 8.26, 122.13 ppm): 5 chemical-shift based assignments, quality = 0.594, support = 2.28, residual support = 19.0: O HB3 ASP- 115 - HN ASP- 115 2.89 +/- 0.35 90.630% * 99.5695% (0.59 10.0 2.28 19.00) = 99.989% kept HE3 LYS+ 120 - HN ASP- 115 10.68 +/- 2.81 6.397% * 0.0929% (0.55 1.0 0.02 0.02) = 0.007% HA1 GLY 58 - HN ASP- 115 18.83 +/- 6.50 1.706% * 0.1586% (0.95 1.0 0.02 0.02) = 0.003% HB3 PHE 21 - HN ASP- 115 17.97 +/- 3.96 0.653% * 0.1424% (0.85 1.0 0.02 0.02) = 0.001% HE3 LYS+ 20 - HN ASP- 115 18.72 +/- 4.07 0.614% * 0.0365% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 467 (4.78, 8.48, 121.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 468 (0.94, 8.48, 121.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 470 (4.79, 8.26, 121.80 ppm): 6 chemical-shift based assignments, quality = 0.0437, support = 0.696, residual support = 2.38: HA ASN 15 - HN VAL 94 8.15 +/- 2.75 41.408% * 73.4061% (0.04 0.75 2.57) = 92.638% kept HA ASN 15 - HN ASP- 115 19.04 +/- 6.87 9.866% * 9.5668% (0.18 0.02 0.02) = 2.877% kept HA LEU 23 - HN ASP- 115 20.39 +/- 5.07 7.627% * 10.0685% (0.18 0.02 0.02) = 2.341% kept HB THR 39 - HN ASP- 115 18.28 +/- 4.77 9.253% * 4.0664% (0.07 0.02 0.02) = 1.147% kept HB THR 39 - HN VAL 94 12.55 +/- 4.74 26.748% * 0.8320% (0.02 0.02 0.02) = 0.678% kept HA LEU 23 - HN VAL 94 17.97 +/- 2.10 5.097% * 2.0601% (0.04 0.02 0.02) = 0.320% kept Distance limit 4.98 A violated in 14 structures by 1.92 A, kept. Not enough quality. Peak unassigned. Peak 471 (2.84, 8.51, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 472 (4.36, 8.51, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 473 (4.47, 8.51, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 474 (2.34, 8.51, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 475 (4.79, 8.51, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 476 (2.06, 8.51, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 477 (1.75, 8.51, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 478 (8.16, 8.51, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 479 (1.94, 8.34, 121.70 ppm): 30 chemical-shift based assignments, quality = 0.158, support = 3.61, residual support = 16.4: O HB3 GLU- 109 - HN GLU- 109 3.17 +/- 0.53 46.919% * 93.5572% (0.16 10.0 3.62 16.34) = 99.442% kept HB2 LEU 23 - HN VAL 99 8.67 +/- 3.30 6.531% * 3.0695% (0.08 1.0 1.37 24.16) = 0.454% kept HG3 PRO 31 - HN VAL 99 10.52 +/- 3.98 12.309% * 0.0576% (0.10 1.0 0.02 0.02) = 0.016% HG2 PRO 112 - HN GLU- 109 9.94 +/- 1.76 4.182% * 0.1207% (0.20 1.0 0.02 0.02) = 0.011% HB2 PRO 116 - HN GLU- 109 16.33 +/- 4.09 1.404% * 0.3335% (0.57 1.0 0.02 0.02) = 0.011% HB2 LEU 23 - HN GLU- 109 18.74 +/- 6.09 2.037% * 0.1905% (0.32 1.0 0.02 0.02) = 0.009% HB ILE 29 - HN VAL 99 7.99 +/- 2.35 5.773% * 0.0606% (0.10 1.0 0.02 0.02) = 0.008% HG3 PRO 116 - HN GLU- 109 15.17 +/- 3.68 2.386% * 0.1383% (0.23 1.0 0.02 0.02) = 0.007% HB2 GLU- 75 - HN GLU- 109 15.73 +/- 4.61 1.058% * 0.3106% (0.53 1.0 0.02 0.02) = 0.007% HB2 GLU- 10 - HN GLU- 109 27.17 +/- 7.85 0.656% * 0.3335% (0.57 1.0 0.02 0.02) = 0.005% HB2 PRO 112 - HN GLU- 109 10.67 +/- 1.58 2.072% * 0.0967% (0.16 1.0 0.02 0.02) = 0.005% HB ILE 29 - HN GLU- 109 17.84 +/- 4.92 0.743% * 0.2572% (0.44 1.0 0.02 0.02) = 0.004% HG3 PRO 31 - HN GLU- 109 19.26 +/- 6.45 0.704% * 0.2443% (0.41 1.0 0.02 0.02) = 0.004% HD3 LYS+ 63 - HN GLU- 109 17.49 +/- 6.16 1.220% * 0.1039% (0.18 1.0 0.02 0.02) = 0.003% HB2 GLU- 75 - HN VAL 99 13.61 +/- 3.51 1.254% * 0.0732% (0.12 1.0 0.02 0.02) = 0.002% HB3 LYS+ 55 - HN VAL 99 15.22 +/- 4.27 1.116% * 0.0606% (0.10 1.0 0.02 0.02) = 0.002% HB3 LYS+ 55 - HN GLU- 109 21.82 +/- 4.11 0.251% * 0.2572% (0.44 1.0 0.02 0.02) = 0.001% HB VAL 13 - HN GLU- 109 26.54 +/- 7.32 0.506% * 0.1263% (0.21 1.0 0.02 0.02) = 0.001% HB3 GLN 102 - HN GLU- 109 14.48 +/- 3.79 0.970% * 0.0589% (0.10 1.0 0.02 0.02) = 0.001% HB2 PRO 116 - HN VAL 99 19.39 +/- 4.65 0.597% * 0.0786% (0.13 1.0 0.02 0.02) = 0.001% HB3 GLU- 109 - HN VAL 99 16.33 +/- 4.58 1.588% * 0.0220% (0.04 1.0 0.02 0.02) = 0.001% HB3 GLU- 56 - HN GLU- 109 23.75 +/- 4.64 0.189% * 0.1770% (0.30 1.0 0.02 0.02) = 0.001% HB3 GLN 102 - HN VAL 99 10.12 +/- 0.64 1.773% * 0.0139% (0.02 1.0 0.02 0.11) = 0.001% HG2 PRO 112 - HN VAL 99 14.40 +/- 3.18 0.852% * 0.0284% (0.05 1.0 0.02 0.02) = 0.001% HB3 GLU- 56 - HN VAL 99 16.79 +/- 3.57 0.580% * 0.0417% (0.07 1.0 0.02 0.02) = 0.001% HB2 GLU- 10 - HN VAL 99 21.60 +/- 4.71 0.256% * 0.0786% (0.13 1.0 0.02 0.02) = 0.000% HG3 PRO 116 - HN VAL 99 19.04 +/- 4.02 0.577% * 0.0326% (0.06 1.0 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN VAL 99 16.17 +/- 3.47 0.684% * 0.0245% (0.04 1.0 0.02 0.02) = 0.000% HB2 PRO 112 - HN VAL 99 15.39 +/- 3.50 0.623% * 0.0228% (0.04 1.0 0.02 0.02) = 0.000% HB VAL 13 - HN VAL 99 20.79 +/- 3.17 0.192% * 0.0297% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 480 (8.34, 8.34, 121.70 ppm): 1 diagonal assignment: HN GLU- 109 - HN GLU- 109 (0.53) kept Peak 481 (4.21, 8.34, 121.70 ppm): 20 chemical-shift based assignments, quality = 0.307, support = 3.62, residual support = 13.8: O HA GLU- 109 - HN GLU- 109 2.63 +/- 0.30 44.660% * 73.9334% (0.37 10.0 3.77 16.34) = 74.108% kept O HA LYS+ 108 - HN GLU- 109 2.68 +/- 0.41 45.327% * 25.4445% (0.13 10.0 3.20 6.46) = 25.885% kept HA ASP- 82 - HN GLU- 109 20.44 +/- 6.90 0.419% * 0.1055% (0.53 1.0 0.02 0.02) = 0.001% HA GLU- 18 - HN GLU- 109 21.56 +/- 5.60 0.758% * 0.0556% (0.28 1.0 0.02 0.02) = 0.001% HA ALA 42 - HN GLU- 109 20.15 +/- 6.50 0.938% * 0.0429% (0.21 1.0 0.02 0.02) = 0.001% HB3 SER 49 - HN VAL 99 10.66 +/- 4.46 1.995% * 0.0172% (0.09 1.0 0.02 0.02) = 0.001% HB3 SER 49 - HN GLU- 109 17.21 +/- 5.54 0.305% * 0.0729% (0.36 1.0 0.02 0.02) = 0.000% HA SER 49 - HN VAL 99 10.87 +/- 4.20 1.819% * 0.0121% (0.06 1.0 0.02 0.02) = 0.000% HA ASP- 82 - HN VAL 99 17.62 +/- 5.46 0.630% * 0.0248% (0.12 1.0 0.02 0.02) = 0.000% HA SER 49 - HN GLU- 109 17.79 +/- 5.48 0.257% * 0.0512% (0.26 1.0 0.02 0.02) = 0.000% HA GLU- 12 - HN GLU- 109 27.01 +/- 7.76 0.099% * 0.1055% (0.53 1.0 0.02 0.02) = 0.000% HA GLU- 109 - HN VAL 99 16.18 +/- 4.44 0.479% * 0.0174% (0.09 1.0 0.02 0.02) = 0.000% HA GLU- 18 - HN VAL 99 13.21 +/- 1.63 0.449% * 0.0131% (0.07 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN VAL 99 15.72 +/- 5.00 0.816% * 0.0060% (0.03 1.0 0.02 0.02) = 0.000% HA GLU- 10 - HN GLU- 109 27.29 +/- 7.70 0.139% * 0.0254% (0.13 1.0 0.02 0.02) = 0.000% HA ALA 42 - HN VAL 99 14.89 +/- 2.42 0.307% * 0.0101% (0.05 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HN GLU- 109 23.51 +/- 5.70 0.111% * 0.0254% (0.13 1.0 0.02 0.02) = 0.000% HA GLU- 12 - HN VAL 99 21.99 +/- 2.92 0.086% * 0.0248% (0.12 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HN VAL 99 17.06 +/- 4.04 0.290% * 0.0060% (0.03 1.0 0.02 0.02) = 0.000% HA GLU- 10 - HN VAL 99 21.84 +/- 4.13 0.116% * 0.0060% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 482 (2.22, 8.34, 121.70 ppm): 36 chemical-shift based assignments, quality = 0.531, support = 4.1, residual support = 16.0: HG3 GLU- 109 - HN GLU- 109 3.43 +/- 0.91 48.148% * 83.9863% (0.54 4.17 16.34) = 97.863% kept HG3 MET 97 - HN VAL 99 7.51 +/- 1.11 12.397% * 5.7038% (0.12 1.23 1.10) = 1.711% kept HG3 GLN 102 - HN VAL 99 10.73 +/- 1.34 2.295% * 3.3579% (0.13 0.67 0.11) = 0.186% kept HA1 GLY 58 - HN VAL 99 12.08 +/- 2.87 2.549% * 0.8859% (0.05 0.46 0.02) = 0.055% HG2 PRO 112 - HN GLU- 109 9.94 +/- 1.76 4.591% * 0.4262% (0.57 0.02 0.02) = 0.047% HG3 GLU- 18 - HN GLU- 109 21.66 +/- 5.67 1.759% * 0.4253% (0.57 0.02 0.02) = 0.018% HG2 GLU- 64 - HN GLU- 109 16.13 +/- 5.36 1.506% * 0.3739% (0.50 0.02 0.02) = 0.014% HG3 MET 126 - HN GLU- 109 20.44 +/- 6.28 1.399% * 0.3560% (0.48 0.02 0.02) = 0.012% HG3 GLU- 64 - HN GLU- 109 15.97 +/- 5.10 1.968% * 0.2395% (0.32 0.02 0.02) = 0.011% HG3 GLN 102 - HN GLU- 109 14.58 +/- 3.57 0.983% * 0.4225% (0.57 0.02 0.02) = 0.010% HB2 GLU- 50 - HN GLU- 109 17.30 +/- 5.49 0.983% * 0.4178% (0.56 0.02 0.02) = 0.010% HG3 MET 97 - HN GLU- 109 20.06 +/- 5.24 0.742% * 0.3935% (0.53 0.02 0.02) = 0.007% HB3 PRO 52 - HN GLU- 109 21.76 +/- 6.47 0.733% * 0.3935% (0.53 0.02 0.02) = 0.007% HG3 GLU- 10 - HN GLU- 109 27.48 +/- 8.44 1.319% * 0.1911% (0.26 0.02 0.02) = 0.006% HB2 GLU- 50 - HN VAL 99 12.34 +/- 2.17 2.007% * 0.0984% (0.13 0.02 0.02) = 0.005% HG3 GLU- 109 - HN VAL 99 16.27 +/- 5.31 1.552% * 0.0950% (0.13 0.02 0.02) = 0.004% HG2 GLU- 64 - HN VAL 99 14.20 +/- 5.41 1.649% * 0.0881% (0.12 0.02 0.02) = 0.004% HG3 GLU- 18 - HN VAL 99 13.51 +/- 2.27 1.396% * 0.1002% (0.13 0.02 0.02) = 0.003% HG2 PRO 112 - HN VAL 99 14.40 +/- 3.18 1.209% * 0.1004% (0.13 0.02 0.02) = 0.003% HB3 ASN 15 - HN GLU- 109 24.50 +/- 6.60 0.916% * 0.1316% (0.18 0.02 0.02) = 0.003% HB3 PRO 35 - HN GLU- 109 25.63 +/- 5.05 0.334% * 0.3496% (0.47 0.02 0.02) = 0.003% HG3 GLU- 64 - HN VAL 99 14.00 +/- 4.86 1.642% * 0.0564% (0.08 0.02 0.02) = 0.002% HG2 MET 126 - HN GLU- 109 20.90 +/- 6.23 0.922% * 0.0949% (0.13 0.02 0.02) = 0.002% HG3 GLN 16 - HN GLU- 109 23.13 +/- 6.19 0.358% * 0.2413% (0.32 0.02 0.02) = 0.002% HB3 PRO 52 - HN VAL 99 16.69 +/- 3.14 0.848% * 0.0927% (0.12 0.02 0.02) = 0.002% HA1 GLY 58 - HN GLU- 109 18.95 +/- 4.05 0.438% * 0.1635% (0.22 0.02 0.02) = 0.002% HG3 GLU- 56 - HN GLU- 109 23.69 +/- 4.59 0.266% * 0.2242% (0.30 0.02 0.02) = 0.001% HG3 GLU- 56 - HN VAL 99 16.92 +/- 3.74 1.109% * 0.0528% (0.07 0.02 0.02) = 0.001% HG3 GLN 16 - HN VAL 99 17.03 +/- 2.39 0.762% * 0.0568% (0.08 0.02 0.02) = 0.001% HB3 PRO 35 - HN VAL 99 18.35 +/- 2.19 0.512% * 0.0823% (0.11 0.02 0.02) = 0.001% HG2 GLU- 56 - HN GLU- 109 23.63 +/- 4.31 0.236% * 0.1752% (0.23 0.02 0.02) = 0.001% HG2 GLU- 56 - HN VAL 99 16.70 +/- 3.43 0.963% * 0.0413% (0.06 0.02 0.02) = 0.001% HB3 ASN 15 - HN VAL 99 18.13 +/- 2.84 0.656% * 0.0310% (0.04 0.02 0.02) = 0.000% HG3 MET 126 - HN VAL 99 26.40 +/- 4.65 0.229% * 0.0839% (0.11 0.02 0.02) = 0.000% HG3 GLU- 10 - HN VAL 99 22.00 +/- 4.07 0.359% * 0.0450% (0.06 0.02 0.02) = 0.000% HG2 MET 126 - HN VAL 99 26.73 +/- 4.96 0.263% * 0.0224% (0.03 0.02 0.02) = 0.000% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 484 (1.73, 8.44, 121.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 485 (4.50, 8.11, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 486 (8.09, 8.11, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 487 (1.67, 8.11, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 489 (2.98, 8.11, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 490 (7.88, 7.88, 121.81 ppm): 1 diagonal assignment: * HN LEU 90 - HN LEU 90 (0.92) kept Peak 491 (1.61, 7.88, 121.81 ppm): 9 chemical-shift based assignments, quality = 0.705, support = 0.02, residual support = 0.02: HD3 LYS+ 32 - HN LEU 90 14.49 +/- 5.98 18.255% * 15.0833% (0.87 0.02 0.02) = 24.270% kept HG3 LYS+ 78 - HN LEU 90 15.08 +/- 4.79 13.850% * 14.5241% (0.83 0.02 0.02) = 17.731% kept HG LEU 43 - HN LEU 90 14.52 +/- 4.26 13.925% * 9.8446% (0.57 0.02 0.02) = 12.083% kept HB ILE 68 - HN LEU 90 18.18 +/- 7.14 13.338% * 9.8446% (0.57 0.02 0.02) = 11.574% kept HB VAL 122 - HN LEU 90 17.23 +/- 6.71 12.880% * 9.8446% (0.57 0.02 0.02) = 11.177% kept HG2 LYS+ 110 - HN LEU 90 22.96 +/- 7.75 5.652% * 17.3885% (1.00 0.02 0.02) = 8.662% kept HB3 LYS+ 32 - HN LEU 90 14.68 +/- 4.87 12.477% * 6.5261% (0.37 0.02 0.02) = 7.178% kept HG12 ILE 101 - HN LEU 90 20.43 +/- 4.91 5.979% * 9.1485% (0.53 0.02 0.02) = 4.821% kept HG LEU 23 - HN LEU 90 20.44 +/- 4.26 3.645% * 7.7958% (0.45 0.02 0.02) = 2.505% kept Reference assignment not found: HB3 LEU 17 - HN LEU 90 Distance limit 4.00 A violated in 16 structures by 4.45 A, eliminated. Peak unassigned. Peak 492 (4.29, 7.88, 121.81 ppm): 16 chemical-shift based assignments, quality = 0.834, support = 3.46, residual support = 13.9: * O HA LEU 90 - HN LEU 90 2.84 +/- 0.08 57.861% * 98.9494% (0.83 10.0 3.47 13.87) = 99.947% kept HA ASP- 36 - HN LEU 90 13.18 +/- 4.77 10.377% * 0.1094% (0.92 1.0 0.02 0.02) = 0.020% HA CYS 121 - HN LEU 90 15.98 +/- 6.63 4.429% * 0.1185% (1.00 1.0 0.02 0.02) = 0.009% HB3 CYS 121 - HN LEU 90 16.15 +/- 7.09 2.840% * 0.1143% (0.96 1.0 0.02 0.02) = 0.006% HA VAL 94 - HN LEU 90 10.53 +/- 2.64 4.227% * 0.0671% (0.57 1.0 0.02 0.02) = 0.005% HA GLU- 75 - HN LEU 90 13.76 +/- 7.17 9.332% * 0.0207% (0.17 1.0 0.02 8.33) = 0.003% HA SER 85 - HN LEU 90 9.58 +/- 2.03 2.320% * 0.0623% (0.53 1.0 0.02 0.02) = 0.003% HA ARG+ 84 - HN LEU 90 11.05 +/- 3.33 2.139% * 0.0623% (0.53 1.0 0.02 0.02) = 0.002% HA ALA 93 - HN LEU 90 9.18 +/- 1.59 3.004% * 0.0329% (0.28 1.0 0.02 0.02) = 0.002% HA VAL 122 - HN LEU 90 17.30 +/- 6.33 0.766% * 0.0905% (0.76 1.0 0.02 0.02) = 0.001% HA VAL 65 - HN LEU 90 19.23 +/- 6.98 1.046% * 0.0531% (0.45 1.0 0.02 0.02) = 0.001% HA ILE 29 - HN LEU 90 17.96 +/- 4.76 0.523% * 0.0531% (0.45 1.0 0.02 0.02) = 0.000% HA THR 106 - HN LEU 90 25.85 +/- 6.88 0.164% * 0.1182% (1.00 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN LEU 90 23.93 +/- 7.00 0.261% * 0.0623% (0.53 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HN LEU 90 22.18 +/- 4.23 0.205% * 0.0623% (0.53 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HN LEU 90 20.32 +/- 6.47 0.506% * 0.0234% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 493 (4.68, 7.88, 121.81 ppm): 5 chemical-shift based assignments, quality = 0.996, support = 2.27, residual support = 7.38: * O HA ASN 89 - HN LEU 90 2.98 +/- 0.51 89.218% * 99.8099% (1.00 10.0 2.27 7.38) = 99.993% kept HA TYR 83 - HN LEU 90 12.09 +/- 4.17 4.895% * 0.0946% (0.94 1.0 0.02 0.02) = 0.005% HA LYS+ 120 - HN LEU 90 17.26 +/- 6.59 2.075% * 0.0448% (0.45 1.0 0.02 0.02) = 0.001% HA GLN 16 - HN LEU 90 13.35 +/- 4.72 2.987% * 0.0309% (0.31 1.0 0.02 0.02) = 0.001% HA VAL 99 - HN LEU 90 18.83 +/- 3.36 0.826% * 0.0198% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 494 (8.29, 7.88, 121.81 ppm): 5 chemical-shift based assignments, quality = 0.763, support = 2.64, residual support = 9.82: * HN ASN 89 - HN LEU 90 3.61 +/- 0.82 58.883% * 48.8586% (0.76 2.61 7.38) = 61.233% kept HN ALA 91 - HN LEU 90 4.49 +/- 0.14 36.120% * 50.3945% (0.76 2.69 13.68) = 38.743% kept HN ASP- 28 - HN LEU 90 20.11 +/- 5.03 1.331% * 0.4887% (1.00 0.02 0.02) = 0.014% HN GLN 16 - HN LEU 90 13.47 +/- 4.40 3.086% * 0.1362% (0.28 0.02 0.02) = 0.009% HN VAL 99 - HN LEU 90 18.41 +/- 2.89 0.580% * 0.1221% (0.25 0.02 0.02) = 0.002% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 495 (0.87, 7.88, 121.81 ppm): 7 chemical-shift based assignments, quality = 0.92, support = 1.81, residual support = 13.8: * QD1 LEU 90 - HN LEU 90 3.37 +/- 0.84 65.818% * 96.1477% (0.92 1.81 13.87) = 99.703% kept QG2 VAL 13 - HN LEU 90 11.66 +/- 5.63 12.043% * 1.0625% (0.22 0.08 0.02) = 0.202% kept QG2 VAL 87 - HN LEU 90 6.81 +/- 1.13 13.379% * 0.1771% (0.15 0.02 0.02) = 0.037% QG1 VAL 80 - HN LEU 90 12.70 +/- 3.41 2.696% * 0.4720% (0.41 0.02 0.02) = 0.020% QG2 ILE 100 - HN LEU 90 19.07 +/- 3.83 0.741% * 1.0861% (0.94 0.02 0.02) = 0.013% QG2 VAL 125 - HN LEU 90 19.45 +/- 5.14 0.906% * 0.8774% (0.76 0.02 0.02) = 0.013% QG2 VAL 40 - HN LEU 90 12.56 +/- 3.65 4.417% * 0.1771% (0.15 0.02 0.02) = 0.012% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 496 (2.80, 7.88, 121.81 ppm): 7 chemical-shift based assignments, quality = 0.565, support = 2.65, residual support = 7.37: * HB3 ASN 89 - HN LEU 90 3.32 +/- 0.64 86.545% * 94.6649% (0.57 2.66 7.38) = 99.852% kept HE3 LYS+ 32 - HN LEU 90 15.43 +/- 5.34 7.183% * 1.1291% (0.90 0.02 0.02) = 0.099% HB2 ASN 119 - HN LEU 90 17.79 +/- 6.15 1.904% * 0.8145% (0.65 0.02 0.02) = 0.019% HE3 LYS+ 111 - HN LEU 90 21.96 +/- 7.28 1.047% * 0.9142% (0.73 0.02 0.02) = 0.012% HB3 ASN 119 - HN LEU 90 17.87 +/- 6.22 2.479% * 0.2205% (0.17 0.02 0.02) = 0.007% HA2 GLY 58 - HN LEU 90 21.94 +/- 4.17 0.424% * 1.1622% (0.92 0.02 0.02) = 0.006% HA1 GLY 58 - HN LEU 90 21.94 +/- 4.08 0.417% * 1.0946% (0.87 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 497 (4.81, 7.88, 121.81 ppm): 3 chemical-shift based assignments, quality = 0.769, support = 0.02, residual support = 0.02: HB THR 39 - HN LEU 90 12.86 +/- 4.94 47.961% * 40.9827% (0.83 0.02 0.02) = 66.479% kept HA LEU 23 - HN LEU 90 21.31 +/- 3.96 11.371% * 48.0937% (0.98 0.02 0.02) = 18.496% kept HA ASN 15 - HN LEU 90 13.60 +/- 4.32 40.668% * 10.9236% (0.22 0.02 0.02) = 15.025% kept Distance limit 5.40 A violated in 19 structures by 4.87 A, eliminated. Peak unassigned. Peak 500 (2.11, 9.30, 121.49 ppm): 16 chemical-shift based assignments, quality = 0.345, support = 4.47, residual support = 27.0: * HB2 ASP- 28 - HN ILE 29 3.75 +/- 0.40 57.367% * 68.0628% (0.34 4.63 28.14) = 95.984% kept HA1 GLY 58 - HN ILE 29 10.16 +/- 3.02 10.970% * 7.0652% (0.22 0.75 0.02) = 1.905% kept HG2 GLU- 45 - HN ILE 29 12.52 +/- 2.76 2.839% * 14.3426% (0.65 0.51 1.37) = 1.001% kept HB3 LEU 43 - HN ILE 29 9.01 +/- 1.85 7.323% * 4.4312% (0.96 0.11 0.02) = 0.798% kept HB3 GLU- 75 - HN ILE 29 13.64 +/- 4.10 4.052% * 0.8159% (0.95 0.02 0.02) = 0.081% HG2 PRO 112 - HN ILE 29 14.87 +/- 4.02 4.286% * 0.7457% (0.86 0.02 0.02) = 0.079% HB VAL 65 - HN ILE 29 15.31 +/- 4.32 3.324% * 0.5227% (0.61 0.02 0.02) = 0.043% HG3 GLU- 64 - HN ILE 29 14.80 +/- 3.22 1.804% * 0.7548% (0.87 0.02 0.02) = 0.033% HB VAL 105 - HN ILE 29 18.35 +/- 4.52 1.122% * 0.7198% (0.83 0.02 0.02) = 0.020% HG2 GLU- 64 - HN ILE 29 15.15 +/- 3.59 1.680% * 0.4383% (0.51 0.02 0.02) = 0.018% HB VAL 87 - HN ILE 29 19.91 +/- 3.93 0.527% * 0.8541% (0.99 0.02 0.02) = 0.011% HB2 MET 118 - HN ILE 29 19.50 +/- 4.70 0.910% * 0.3543% (0.41 0.02 0.02) = 0.008% HB2 LYS+ 110 - HN ILE 29 18.54 +/- 4.67 1.676% * 0.1919% (0.22 0.02 0.02) = 0.008% HB3 PRO 35 - HN ILE 29 17.06 +/- 1.47 0.719% * 0.3101% (0.36 0.02 0.02) = 0.005% HD3 LYS+ 110 - HN ILE 29 19.70 +/- 4.65 1.091% * 0.1509% (0.17 0.02 0.02) = 0.004% HB VAL 125 - HN ILE 29 24.40 +/- 4.54 0.310% * 0.2396% (0.28 0.02 0.02) = 0.002% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 502 (1.55, 9.30, 121.49 ppm): 9 chemical-shift based assignments, quality = 0.966, support = 5.2, residual support = 69.4: HG12 ILE 29 - HN ILE 29 3.69 +/- 0.79 43.116% * 45.1491% (0.94 5.52 70.25) = 54.883% kept * HG13 ILE 29 - HN ILE 29 3.95 +/- 0.85 36.630% * 42.4563% (1.00 4.91 70.25) = 43.846% kept HG LEU 17 - HN ILE 29 11.95 +/- 3.61 3.371% * 6.5210% (0.57 1.33 2.90) = 0.620% kept QG2 THR 24 - HN ILE 29 8.63 +/- 1.01 4.124% * 5.2122% (0.98 0.62 0.02) = 0.606% kept QB ALA 42 - HN ILE 29 10.71 +/- 1.78 2.810% * 0.1635% (0.94 0.02 0.02) = 0.013% HD3 LYS+ 81 - HN ILE 29 18.66 +/- 6.82 3.624% * 0.1255% (0.73 0.02 0.02) = 0.013% HB ILE 19 - HN ILE 29 9.42 +/- 0.99 3.453% * 0.0910% (0.53 0.02 0.02) = 0.009% HD3 LYS+ 60 - HN ILE 29 14.50 +/- 3.33 1.767% * 0.1118% (0.65 0.02 0.02) = 0.006% HB3 LEU 90 - HN ILE 29 17.00 +/- 4.17 1.104% * 0.1695% (0.98 0.02 0.02) = 0.005% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 503 (0.95, 9.30, 121.49 ppm): 11 chemical-shift based assignments, quality = 0.977, support = 6.01, residual support = 67.1: * QG2 ILE 29 - HN ILE 29 2.97 +/- 0.75 57.205% * 85.5256% (0.99 6.26 70.25) = 95.423% kept QG2 VAL 99 - HN ILE 29 6.10 +/- 2.29 20.694% * 9.4735% (0.73 0.95 0.02) = 3.824% kept QD1 LEU 17 - HN ILE 29 9.46 +/- 3.25 10.117% * 3.5975% (0.73 0.36 2.90) = 0.710% kept QG2 VAL 105 - HN ILE 29 15.07 +/- 4.15 3.134% * 0.1894% (0.69 0.02 0.02) = 0.012% QG2 VAL 62 - HN ILE 29 11.31 +/- 1.85 2.084% * 0.2734% (0.99 0.02 0.02) = 0.011% QG1 VAL 105 - HN ILE 29 15.77 +/- 4.00 1.612% * 0.2108% (0.76 0.02 0.02) = 0.007% QG2 VAL 73 - HN ILE 29 14.63 +/- 3.20 1.011% * 0.2752% (1.00 0.02 0.02) = 0.005% HB2 ARG+ 84 - HN ILE 29 15.84 +/- 3.51 0.728% * 0.1784% (0.65 0.02 0.02) = 0.003% HG3 LYS+ 110 - HN ILE 29 18.85 +/- 4.67 1.149% * 0.0941% (0.34 0.02 0.02) = 0.002% HG12 ILE 68 - HN ILE 29 17.06 +/- 4.68 0.949% * 0.1134% (0.41 0.02 0.02) = 0.002% QG2 VAL 80 - HN ILE 29 12.85 +/- 3.92 1.318% * 0.0688% (0.25 0.02 0.02) = 0.002% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 504 (8.93, 9.30, 121.49 ppm): 5 chemical-shift based assignments, quality = 0.711, support = 2.61, residual support = 45.9: * T HN PHE 21 - HN ILE 29 3.13 +/- 1.31 59.561% * 85.7905% (0.73 10.00 2.47 48.72) = 93.099% kept HN ARG+ 22 - HN ILE 29 4.76 +/- 0.90 26.872% * 14.0728% (0.53 1.00 4.53 7.99) = 6.890% kept HN GLN 102 - HN ILE 29 11.87 +/- 2.86 10.572% * 0.0443% (0.37 1.00 0.02 0.02) = 0.009% HN THR 96 - HN ILE 29 10.75 +/- 1.84 1.788% * 0.0717% (0.61 1.00 0.02 0.02) = 0.002% HN LEU 17 - HN ILE 29 13.29 +/- 2.23 1.206% * 0.0207% (0.17 1.00 0.02 2.90) = 0.000% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 505 (2.97, 9.30, 121.49 ppm): 5 chemical-shift based assignments, quality = 0.851, support = 3.37, residual support = 46.5: HB2 PHE 21 - HN ILE 29 3.61 +/- 1.34 62.295% * 83.2953% (0.87 3.50 48.72) = 95.462% kept HA1 GLY 58 - HN ILE 29 10.16 +/- 3.02 15.940% * 11.2532% (0.55 0.75 0.02) = 3.300% kept HE2 LYS+ 117 - HN ILE 29 20.84 +/- 7.08 13.200% * 4.9885% (0.53 0.35 0.02) = 1.211% kept HE3 LYS+ 55 - HN ILE 29 14.67 +/- 4.38 7.566% * 0.1525% (0.28 0.02 0.02) = 0.021% HE3 LYS+ 113 - HN ILE 29 19.20 +/- 4.69 0.999% * 0.3105% (0.57 0.02 0.02) = 0.006% Distance limit 5.41 A violated in 0 structures by 0.00 A, kept. Peak 506 (1.37, 8.21, 121.57 ppm): 9 chemical-shift based assignments, quality = 0.628, support = 3.22, residual support = 15.3: HB3 LEU 17 - HN VAL 94 5.98 +/- 3.06 30.551% * 67.6308% (0.60 3.86 18.67) = 81.599% kept QG2 THR 39 - HN VAL 94 10.30 +/- 4.25 19.980% * 9.5871% (0.80 0.41 0.02) = 7.565% kept HB3 LYS+ 20 - HN VAL 94 9.55 +/- 2.66 10.481% * 12.9454% (0.75 0.59 1.48) = 5.358% kept QB ALA 11 - HN VAL 94 10.20 +/- 4.72 21.972% * 5.7076% (0.78 0.25 0.02) = 4.953% kept HD3 LYS+ 20 - HN VAL 94 10.96 +/- 2.65 2.564% * 2.6525% (0.30 0.30 1.48) = 0.269% kept HG2 LYS+ 78 - HN VAL 94 16.50 +/- 5.72 10.036% * 0.5090% (0.87 0.02 0.02) = 0.202% kept HG3 LYS+ 81 - HN VAL 94 16.49 +/- 6.80 2.766% * 0.2888% (0.49 0.02 0.02) = 0.032% HG13 ILE 68 - HN VAL 94 19.17 +/- 7.14 1.064% * 0.3899% (0.66 0.02 0.02) = 0.016% HG3 ARG+ 22 - HN VAL 94 15.82 +/- 2.48 0.587% * 0.2888% (0.49 0.02 0.02) = 0.007% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 507 (4.27, 8.21, 121.57 ppm): 21 chemical-shift based assignments, quality = 0.858, support = 4.06, residual support = 66.2: O HA VAL 94 - HN VAL 94 2.84 +/- 0.10 53.242% * 97.5242% (0.86 10.0 4.07 66.32) = 99.843% kept HA ALA 11 - HN VAL 94 12.10 +/- 4.72 4.423% * 1.1984% (0.40 1.0 0.53 0.02) = 0.102% kept HA GLU- 75 - HN VAL 94 14.24 +/- 6.74 12.102% * 0.0877% (0.77 1.0 0.02 1.50) = 0.020% HA ASN 119 - HN VAL 94 16.51 +/- 8.99 12.568% * 0.0572% (0.50 1.0 0.02 0.02) = 0.014% HA ARG+ 84 - HN VAL 94 13.11 +/- 5.44 2.544% * 0.0991% (0.87 1.0 0.02 0.02) = 0.005% HA LEU 90 - HN VAL 94 8.59 +/- 1.53 2.593% * 0.0772% (0.68 1.0 0.02 0.02) = 0.004% * HA SER 85 - HN VAL 94 12.73 +/- 4.47 1.706% * 0.0991% (0.87 1.0 0.02 0.02) = 0.003% HA ASP- 36 - HN VAL 94 10.98 +/- 3.17 4.918% * 0.0225% (0.20 1.0 0.02 0.02) = 0.002% HB3 CYS 121 - HN VAL 94 16.18 +/- 7.20 1.250% * 0.0572% (0.50 1.0 0.02 0.02) = 0.001% HA VAL 122 - HN VAL 94 17.71 +/- 6.58 0.826% * 0.0844% (0.74 1.0 0.02 0.02) = 0.001% HA ASN 76 - HN VAL 94 15.35 +/- 5.40 1.033% * 0.0532% (0.47 1.0 0.02 0.02) = 0.001% HA CYS 121 - HN VAL 94 15.86 +/- 7.02 0.999% * 0.0415% (0.37 1.0 0.02 0.02) = 0.001% HA VAL 65 - HN VAL 94 19.32 +/- 4.40 0.275% * 0.1008% (0.89 1.0 0.02 0.02) = 0.001% HA GLU- 64 - HN VAL 94 20.20 +/- 3.85 0.272% * 0.0906% (0.80 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HN VAL 94 20.75 +/- 3.63 0.196% * 0.0991% (0.87 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN VAL 94 22.63 +/- 3.69 0.162% * 0.0991% (0.87 1.0 0.02 0.02) = 0.000% HA GLU- 107 - HN VAL 94 24.34 +/- 5.82 0.201% * 0.0572% (0.50 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HN VAL 94 23.26 +/- 3.89 0.138% * 0.0613% (0.54 1.0 0.02 0.02) = 0.000% HA THR 106 - HN VAL 94 24.52 +/- 4.89 0.150% * 0.0453% (0.40 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN VAL 94 21.08 +/- 4.07 0.222% * 0.0252% (0.22 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN VAL 94 19.77 +/- 2.34 0.182% * 0.0197% (0.17 1.0 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 508 (0.80, 8.21, 121.57 ppm): 7 chemical-shift based assignments, quality = 0.418, support = 4.65, residual support = 44.3: * QG1 VAL 94 - HN VAL 94 3.20 +/- 0.54 57.597% * 34.5129% (0.33 4.35 66.32) = 53.771% kept QD2 LEU 17 - HN VAL 94 5.48 +/- 1.98 26.538% * 64.2787% (0.53 5.01 18.67) = 46.142% kept QD2 LEU 90 - HN VAL 94 8.74 +/- 1.90 5.115% * 0.3071% (0.63 0.02 0.02) = 0.042% QD2 LEU 67 - HN VAL 94 13.06 +/- 3.64 2.034% * 0.4000% (0.82 0.02 0.02) = 0.022% QG1 VAL 13 - HN VAL 94 9.66 +/- 3.04 5.960% * 0.0741% (0.15 0.02 0.02) = 0.012% QD1 ILE 100 - HN VAL 94 15.81 +/- 1.82 0.696% * 0.3532% (0.72 0.02 0.02) = 0.007% QD1 ILE 29 - HN VAL 94 13.48 +/- 2.42 2.060% * 0.0741% (0.15 0.02 0.02) = 0.004% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 509 (8.21, 8.21, 121.57 ppm): 1 diagonal assignment: * HN VAL 94 - HN VAL 94 (0.80) kept Peak 510 (1.80, 8.21, 121.57 ppm): 11 chemical-shift based assignments, quality = 0.294, support = 3.82, residual support = 27.0: HB3 GLU- 18 - HN VAL 94 5.45 +/- 3.05 39.703% * 75.1508% (0.27 4.15 29.50) = 91.624% kept HG2 PRO 31 - HN VAL 94 12.16 +/- 3.84 12.977% * 15.6021% (0.66 0.35 0.02) = 6.218% kept HD3 LYS+ 117 - HN VAL 94 19.15 +/- 9.73 15.726% * 2.7234% (0.27 0.15 0.02) = 1.315% kept HB3 ARG+ 84 - HN VAL 94 13.09 +/- 6.36 17.560% * 0.9805% (0.72 0.02 0.02) = 0.529% kept * HD3 LYS+ 72 - HN VAL 94 20.37 +/- 7.83 5.171% * 0.5714% (0.42 0.02 0.02) = 0.091% HB3 LYS+ 108 - HN VAL 94 22.73 +/- 5.69 2.282% * 1.1712% (0.87 0.02 0.02) = 0.082% HB2 GLU- 109 - HN VAL 94 22.18 +/- 6.40 2.443% * 0.7120% (0.53 0.02 0.02) = 0.053% HB3 LYS+ 63 - HN VAL 94 21.13 +/- 4.00 0.773% * 1.1712% (0.87 0.02 0.02) = 0.028% HG3 ARG+ 53 - HN VAL 94 21.67 +/- 3.52 1.209% * 0.6646% (0.49 0.02 0.02) = 0.025% HG3 LYS+ 63 - HN VAL 94 21.39 +/- 4.13 0.693% * 0.8524% (0.63 0.02 0.02) = 0.018% HG3 LYS+ 108 - HN VAL 94 22.92 +/- 5.41 1.463% * 0.4004% (0.30 0.02 0.02) = 0.018% Reference assignment eliminated. Distance limit 4.36 A violated in 5 structures by 0.67 A, kept. Peak 512 (1.69, 8.44, 121.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 513 (4.85, 8.49, 121.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 514 (1.77, 8.49, 121.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 515 (4.25, 8.49, 121.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 516 (4.36, 8.49, 121.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 517 (1.37, 8.22, 121.46 ppm): 18 chemical-shift based assignments, quality = 0.746, support = 3.24, residual support = 15.4: HB3 LEU 17 - HN VAL 94 5.98 +/- 3.06 27.607% * 67.2536% (0.72 3.86 18.67) = 82.155% kept QG2 THR 39 - HN VAL 94 10.30 +/- 4.25 18.212% * 8.7616% (0.89 0.41 0.02) = 7.060% kept HB3 LYS+ 20 - HN VAL 94 9.55 +/- 2.66 9.321% * 12.5903% (0.89 0.59 1.48) = 5.193% kept QB ALA 11 - HN VAL 94 10.20 +/- 4.72 20.029% * 5.5264% (0.91 0.25 0.02) = 4.898% kept HD3 LYS+ 20 - HN VAL 94 10.96 +/- 2.65 2.322% * 2.2577% (0.31 0.30 1.48) = 0.232% kept HG13 ILE 68 - HN VAL 105 17.69 +/- 7.01 2.951% * 1.4905% (0.18 0.34 0.02) = 0.195% kept HG2 LYS+ 78 - HN VAL 94 16.50 +/- 5.72 9.156% * 0.4757% (0.98 0.02 0.02) = 0.193% kept HG3 LYS+ 81 - HN VAL 94 16.49 +/- 6.80 2.513% * 0.2911% (0.60 0.02 0.02) = 0.032% HG13 ILE 68 - HN VAL 94 19.17 +/- 7.14 0.969% * 0.3485% (0.72 0.02 0.02) = 0.015% HG3 ARG+ 22 - HN VAL 105 16.67 +/- 6.10 3.208% * 0.0727% (0.15 0.02 0.02) = 0.010% HG3 ARG+ 22 - HN VAL 94 15.82 +/- 2.48 0.530% * 0.2911% (0.60 0.02 0.02) = 0.007% HB3 LYS+ 20 - HN VAL 105 19.28 +/- 4.18 0.582% * 0.1074% (0.22 0.02 0.02) = 0.003% HG2 LYS+ 78 - HN VAL 105 22.36 +/- 7.21 0.430% * 0.1187% (0.24 0.02 0.02) = 0.002% HD3 LYS+ 20 - HN VAL 105 19.06 +/- 5.16 1.316% * 0.0370% (0.08 0.02 0.02) = 0.002% QG2 THR 39 - HN VAL 105 19.74 +/- 3.63 0.322% * 0.1074% (0.22 0.02 0.02) = 0.002% HB3 LEU 17 - HN VAL 105 23.29 +/- 4.46 0.206% * 0.0870% (0.18 0.02 0.02) = 0.001% HG3 LYS+ 81 - HN VAL 105 24.60 +/- 6.20 0.200% * 0.0727% (0.15 0.02 0.02) = 0.001% QB ALA 11 - HN VAL 105 25.89 +/- 4.18 0.126% * 0.1106% (0.23 0.02 0.02) = 0.001% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 518 (1.86, 8.22, 121.46 ppm): 16 chemical-shift based assignments, quality = 0.859, support = 3.84, residual support = 57.8: O HB VAL 94 - HN VAL 94 2.58 +/- 0.54 48.245% * 81.7480% (0.98 10.0 4.07 66.32) = 84.286% kept O HB2 PRO 104 - HN VAL 105 3.13 +/- 1.10 41.156% * 17.8610% (0.21 10.0 2.61 12.26) = 15.710% kept HG2 PRO 112 - HN VAL 94 17.47 +/- 6.16 4.756% * 0.0159% (0.19 1.0 0.02 0.02) = 0.002% HG3 LYS+ 120 - HN VAL 94 17.47 +/- 8.77 1.138% * 0.0370% (0.44 1.0 0.02 0.02) = 0.001% * HB3 LYS+ 72 - HN VAL 94 19.55 +/- 7.39 0.353% * 0.0689% (0.83 1.0 0.02 0.02) = 0.001% HB3 LYS+ 60 - HN VAL 94 21.38 +/- 3.89 0.305% * 0.0660% (0.79 1.0 0.02 0.02) = 0.000% HB3 LYS+ 72 - HN VAL 105 19.50 +/- 6.21 0.758% * 0.0172% (0.21 1.0 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN VAL 94 17.69 +/- 5.04 0.312% * 0.0370% (0.44 1.0 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN VAL 105 16.08 +/- 5.19 0.810% * 0.0092% (0.11 1.0 0.02 0.02) = 0.000% HB2 PRO 104 - HN VAL 94 24.78 +/- 4.00 0.091% * 0.0715% (0.86 1.0 0.02 0.02) = 0.000% HB3 LYS+ 60 - HN VAL 105 17.20 +/- 4.51 0.283% * 0.0165% (0.20 1.0 0.02 0.02) = 0.000% HB2 PRO 59 - HN VAL 94 21.35 +/- 4.72 0.242% * 0.0144% (0.17 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - HN VAL 105 14.69 +/- 3.67 0.768% * 0.0040% (0.05 1.0 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN VAL 105 21.07 +/- 5.00 0.315% * 0.0092% (0.11 1.0 0.02 0.02) = 0.000% HB VAL 94 - HN VAL 105 23.94 +/- 4.06 0.109% * 0.0204% (0.24 1.0 0.02 0.02) = 0.000% HB2 PRO 59 - HN VAL 105 17.88 +/- 4.37 0.358% * 0.0036% (0.04 1.0 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 519 (0.83, 8.22, 121.46 ppm): 16 chemical-shift based assignments, quality = 0.794, support = 4.52, residual support = 52.3: * QG1 VAL 94 - HN VAL 94 3.20 +/- 0.54 46.426% * 51.9811% (0.86 4.35 66.32) = 70.837% kept QD2 LEU 17 - HN VAL 94 5.48 +/- 1.98 21.918% * 44.6762% (0.64 5.01 18.67) = 28.743% kept HG2 LYS+ 117 - HN VAL 94 18.75 +/- 9.57 4.936% * 1.9594% (0.93 0.15 0.02) = 0.284% kept QG2 VAL 13 - HN VAL 94 8.49 +/- 3.23 10.139% * 0.2001% (0.72 0.02 0.02) = 0.060% QG1 VAL 13 - HN VAL 94 9.66 +/- 3.04 4.391% * 0.2749% (0.99 0.02 0.02) = 0.035% QD2 LEU 90 - HN VAL 94 8.74 +/- 1.90 4.146% * 0.1450% (0.52 0.02 0.02) = 0.018% QD1 ILE 29 - HN VAL 94 13.48 +/- 2.42 1.689% * 0.2749% (0.99 0.02 0.02) = 0.014% QD2 LEU 67 - HN VAL 94 13.06 +/- 3.64 1.662% * 0.0766% (0.27 0.02 0.02) = 0.004% QD1 ILE 29 - HN VAL 105 13.52 +/- 3.09 1.269% * 0.0686% (0.25 0.02 0.02) = 0.003% QG1 VAL 94 - HN VAL 105 19.48 +/- 3.78 0.480% * 0.0597% (0.21 0.02 0.02) = 0.001% QD2 LEU 67 - HN VAL 105 15.15 +/- 4.73 1.419% * 0.0191% (0.07 0.02 0.02) = 0.001% QD2 LEU 90 - HN VAL 105 21.08 +/- 6.33 0.531% * 0.0362% (0.13 0.02 0.02) = 0.001% HG2 LYS+ 117 - HN VAL 105 22.37 +/- 5.80 0.292% * 0.0651% (0.23 0.02 0.02) = 0.001% QD2 LEU 17 - HN VAL 105 19.49 +/- 3.72 0.334% * 0.0445% (0.16 0.02 0.02) = 0.000% QG1 VAL 13 - HN VAL 105 24.77 +/- 3.91 0.179% * 0.0686% (0.25 0.02 0.02) = 0.000% QG2 VAL 13 - HN VAL 105 24.44 +/- 3.65 0.187% * 0.0500% (0.18 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 520 (8.21, 8.22, 121.46 ppm): 2 diagonal assignments: * HN VAL 94 - HN VAL 94 (0.93) kept HN VAL 105 - HN VAL 105 (0.24) kept Peak 521 (4.34, 8.22, 121.46 ppm): 8 chemical-shift based assignments, quality = 0.275, support = 2.91, residual support = 8.63: O HA ALA 93 - HN VAL 94 2.41 +/- 0.19 95.976% * 99.7157% (0.27 10.0 2.91 8.63) = 99.999% kept HA ILE 29 - HN VAL 94 14.01 +/- 2.82 1.055% * 0.0553% (0.15 1.0 0.02 0.02) = 0.001% HA2 GLY 26 - HN VAL 105 17.01 +/- 6.45 1.091% * 0.0223% (0.06 1.0 0.02 0.02) = 0.000% HA2 GLY 26 - HN VAL 94 18.83 +/- 2.79 0.254% * 0.0894% (0.25 1.0 0.02 0.02) = 0.000% HB THR 61 - HN VAL 94 20.38 +/- 2.88 0.220% * 0.0628% (0.17 1.0 0.02 0.02) = 0.000% HB THR 61 - HN VAL 105 16.07 +/- 4.43 0.737% * 0.0157% (0.04 1.0 0.02 0.02) = 0.000% HA ILE 29 - HN VAL 105 17.70 +/- 4.33 0.559% * 0.0138% (0.04 1.0 0.02 0.02) = 0.000% HA ALA 93 - HN VAL 105 25.81 +/- 3.79 0.107% * 0.0249% (0.07 1.0 0.02 0.02) = 0.000% Reference assignment not found: HA VAL 94 - HN VAL 94 Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 522 (4.55, 8.22, 121.46 ppm): 10 chemical-shift based assignments, quality = 0.822, support = 2.31, residual support = 17.1: HA LEU 17 - HN VAL 94 5.88 +/- 2.50 39.537% * 89.0438% (0.89 2.36 18.67) = 91.611% kept HA ALA 103 - HN VAL 105 5.70 +/- 0.95 36.656% * 8.5871% (0.11 1.82 0.17) = 8.191% kept HA LYS+ 78 - HN VAL 94 16.55 +/- 5.53 11.785% * 0.4771% (0.56 0.02 0.02) = 0.146% kept HA LYS+ 78 - HN VAL 105 21.17 +/- 7.27 4.871% * 0.1191% (0.14 0.02 0.02) = 0.015% HA LYS+ 55 - HN VAL 94 23.71 +/- 3.90 0.490% * 0.8353% (0.98 0.02 0.02) = 0.011% HA LYS+ 72 - HN VAL 94 19.76 +/- 7.98 2.794% * 0.1300% (0.15 0.02 0.02) = 0.009% HA LYS+ 55 - HN VAL 105 21.11 +/- 5.26 1.691% * 0.2085% (0.24 0.02 0.02) = 0.009% HA ALA 103 - HN VAL 94 24.41 +/- 2.90 0.391% * 0.3778% (0.44 0.02 0.02) = 0.004% HA LEU 17 - HN VAL 105 23.63 +/- 4.23 0.597% * 0.1887% (0.22 0.02 0.02) = 0.003% HA LYS+ 72 - HN VAL 105 20.19 +/- 6.25 1.188% * 0.0325% (0.04 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 523 (2.88, 8.22, 121.46 ppm): 8 chemical-shift based assignments, quality = 0.36, support = 0.02, residual support = 0.02: HE3 LYS+ 81 - HN VAL 94 17.80 +/- 7.14 18.716% * 15.8785% (0.31 0.02 0.02) = 27.566% kept HA1 GLY 58 - HN VAL 94 20.17 +/- 2.71 7.764% * 36.8980% (0.71 0.02 0.02) = 26.572% kept HA1 GLY 58 - HN VAL 105 16.67 +/- 4.45 15.266% * 9.2117% (0.18 0.02 0.02) = 13.045% kept HB2 HIS+ 98 - HN VAL 94 14.84 +/- 1.56 16.640% * 7.9378% (0.15 0.02 0.02) = 12.252% kept HB3 ASN 57 - HN VAL 94 22.47 +/- 3.05 5.755% * 19.3080% (0.37 0.02 0.02) = 10.307% kept HB3 ASN 57 - HN VAL 105 19.58 +/- 5.02 10.169% * 4.8203% (0.09 0.02 0.02) = 4.547% kept HB2 HIS+ 98 - HN VAL 105 15.05 +/- 3.73 20.316% * 1.9817% (0.04 0.02 0.02) = 3.735% kept HE3 LYS+ 81 - HN VAL 105 25.68 +/- 6.93 5.373% * 3.9641% (0.08 0.02 0.02) = 1.976% kept Distance limit 5.50 A violated in 18 structures by 4.71 A, eliminated. Peak unassigned. Peak 524 (1.76, 8.22, 121.46 ppm): 16 chemical-shift based assignments, quality = 0.726, support = 3.26, residual support = 23.7: HB3 GLU- 18 - HN VAL 94 5.45 +/- 3.05 37.769% * 43.5742% (0.52 4.15 29.50) = 50.873% kept HB2 LEU 17 - HN VAL 94 6.62 +/- 2.83 31.691% * 47.3406% (0.95 2.46 18.67) = 46.375% kept HB2 LYS+ 117 - HN VAL 94 18.33 +/- 9.14 11.631% * 6.9025% (0.76 0.45 0.02) = 2.482% kept HG2 PRO 31 - HN VAL 94 12.16 +/- 3.84 7.337% * 1.0715% (0.15 0.35 0.02) = 0.243% kept HB3 LEU 23 - HN VAL 94 18.11 +/- 2.27 0.892% * 0.2899% (0.72 0.02 0.02) = 0.008% HB3 LEU 23 - HN VAL 105 15.66 +/- 5.63 2.609% * 0.0724% (0.18 0.02 0.02) = 0.006% HB ILE 48 - HN VAL 94 18.60 +/- 2.91 0.506% * 0.2261% (0.56 0.02 0.02) = 0.004% HB ILE 48 - HN VAL 105 15.95 +/- 4.02 1.325% * 0.0564% (0.14 0.02 0.02) = 0.002% HG3 ARG+ 53 - HN VAL 105 18.97 +/- 5.68 1.715% * 0.0277% (0.07 0.02 0.02) = 0.001% HG3 ARG+ 53 - HN VAL 94 21.67 +/- 3.52 0.400% * 0.1110% (0.27 0.02 0.02) = 0.001% HB2 LYS+ 117 - HN VAL 105 22.34 +/- 5.46 0.579% * 0.0762% (0.19 0.02 0.02) = 0.001% HG3 LYS+ 63 - HN VAL 105 16.71 +/- 5.31 1.989% * 0.0175% (0.04 0.02 0.02) = 0.001% HB2 LEU 17 - HN VAL 105 23.53 +/- 4.85 0.339% * 0.0962% (0.24 0.02 0.02) = 0.001% HG3 LYS+ 63 - HN VAL 94 21.39 +/- 4.13 0.405% * 0.0699% (0.17 0.02 0.02) = 0.001% HB3 GLU- 18 - HN VAL 105 23.57 +/- 3.25 0.278% * 0.0524% (0.13 0.02 0.02) = 0.000% HG2 PRO 31 - HN VAL 105 20.59 +/- 5.46 0.535% * 0.0154% (0.04 0.02 0.02) = 0.000% Reference assignment not found: HB VAL 94 - HN VAL 94 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 525 (8.81, 8.82, 121.40 ppm): 1 diagonal assignment: * HN LYS+ 32 - HN LYS+ 32 (0.89) kept Peak 526 (4.96, 8.82, 121.40 ppm): 5 chemical-shift based assignments, quality = 0.959, support = 1.52, residual support = 20.2: HA ALA 33 - HN LYS+ 32 4.53 +/- 0.15 65.244% * 96.7860% (0.96 1.53 20.26) = 99.469% kept HA HIS+ 98 - HN LYS+ 32 10.07 +/- 2.59 14.379% * 1.2385% (0.94 0.02 0.02) = 0.281% kept HA MET 97 - HN LYS+ 32 9.04 +/- 2.09 15.617% * 0.8469% (0.64 0.02 0.02) = 0.208% kept HA ILE 101 - HN LYS+ 32 15.22 +/- 2.69 2.411% * 0.8993% (0.68 0.02 0.02) = 0.034% HA SER 69 - HN LYS+ 32 18.45 +/- 4.98 2.349% * 0.2293% (0.17 0.02 0.02) = 0.008% Distance limit 4.42 A violated in 0 structures by 0.10 A, kept. Peak 527 (1.98, 8.82, 121.40 ppm): 10 chemical-shift based assignments, quality = 0.589, support = 0.02, residual support = 0.02: HB VAL 73 - HN LYS+ 32 16.85 +/- 5.48 13.081% * 17.9378% (0.86 0.02 0.02) = 26.280% kept HB2 LYS+ 108 - HN LYS+ 32 20.83 +/- 5.42 6.262% * 18.5458% (0.89 0.02 0.02) = 13.008% kept HB VAL 13 - HN LYS+ 32 12.73 +/- 3.74 15.552% * 7.0539% (0.34 0.02 0.02) = 12.287% kept HG2 PRO 112 - HN LYS+ 32 16.07 +/- 3.84 10.324% * 9.8721% (0.48 0.02 0.02) = 11.415% kept HB3 GLU- 109 - HN LYS+ 32 19.87 +/- 5.59 7.308% * 9.2712% (0.45 0.02 0.02) = 7.589% kept HG3 PRO 104 - HN LYS+ 32 21.29 +/- 3.56 3.287% * 19.0894% (0.92 0.02 0.02) = 7.028% kept HG3 PRO 116 - HN LYS+ 32 18.06 +/- 5.57 9.773% * 6.3826% (0.31 0.02 0.02) = 6.987% kept HG2 PRO 86 - HN LYS+ 32 16.38 +/- 5.07 13.154% * 4.6039% (0.22 0.02 0.02) = 6.783% kept HB2 HIS+ 14 - HN LYS+ 32 12.59 +/- 3.51 15.605% * 3.6216% (0.17 0.02 0.02) = 6.330% kept HB3 MET 118 - HN LYS+ 32 18.17 +/- 5.53 5.654% * 3.6216% (0.17 0.02 0.02) = 2.293% kept Distance limit 4.93 A violated in 17 structures by 3.17 A, eliminated. Peak unassigned. Peak 528 (1.58, 8.82, 121.40 ppm): 11 chemical-shift based assignments, quality = 0.751, support = 2.72, residual support = 44.2: * O HB3 LYS+ 32 - HN LYS+ 32 3.60 +/- 0.40 39.106% * 90.5270% (0.76 10.0 2.77 45.22) = 94.990% kept HD3 LYS+ 32 - HN LYS+ 32 4.60 +/- 0.89 22.969% * 4.1425% (0.28 1.0 2.52 45.22) = 2.553% kept HB ILE 19 - HN LYS+ 32 5.50 +/- 1.62 18.650% * 4.8399% (0.89 1.0 0.91 3.09) = 2.422% kept HG LEU 17 - HN LYS+ 32 8.74 +/- 2.28 6.228% * 0.1028% (0.86 1.0 0.02 0.11) = 0.017% QB ALA 42 - HN LYS+ 32 9.52 +/- 1.97 3.279% * 0.0531% (0.45 1.0 0.02 0.02) = 0.005% HG12 ILE 29 - HN LYS+ 32 8.99 +/- 0.75 2.770% * 0.0531% (0.45 1.0 0.02 0.02) = 0.004% HD3 LYS+ 81 - HN LYS+ 32 17.84 +/- 6.26 1.113% * 0.0860% (0.72 1.0 0.02 0.02) = 0.003% HG13 ILE 29 - HN LYS+ 32 9.13 +/- 0.59 2.723% * 0.0329% (0.28 1.0 0.02 0.02) = 0.002% HB3 LEU 90 - HN LYS+ 32 13.72 +/- 4.36 1.965% * 0.0445% (0.37 1.0 0.02 0.02) = 0.002% HD3 LYS+ 60 - HN LYS+ 32 18.09 +/- 3.53 0.547% * 0.0949% (0.80 1.0 0.02 0.02) = 0.001% QG2 THR 24 - HN LYS+ 32 14.63 +/- 0.91 0.650% * 0.0234% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 529 (4.46, 8.82, 121.40 ppm): 8 chemical-shift based assignments, quality = 0.484, support = 3.4, residual support = 45.2: * O HA LYS+ 32 - HN LYS+ 32 2.84 +/- 0.06 95.406% * 99.1044% (0.48 10.0 3.40 45.22) = 99.994% kept HA GLU- 50 - HN LYS+ 32 15.45 +/- 2.51 0.983% * 0.1879% (0.92 1.0 0.02 0.02) = 0.002% HA ILE 100 - HN LYS+ 32 15.08 +/- 2.50 0.902% * 0.1766% (0.86 1.0 0.02 0.02) = 0.002% HA MET 118 - HN LYS+ 32 18.03 +/- 5.25 0.809% * 0.1556% (0.76 1.0 0.02 0.02) = 0.001% HA GLN 102 - HN LYS+ 32 19.00 +/- 2.73 0.408% * 0.1766% (0.86 1.0 0.02 0.02) = 0.001% HA LYS+ 111 - HN LYS+ 32 18.83 +/- 4.29 0.874% * 0.0276% (0.13 1.0 0.02 0.02) = 0.000% HA MET 126 - HN LYS+ 32 27.08 +/- 5.48 0.172% * 0.1399% (0.68 1.0 0.02 0.02) = 0.000% HB THR 24 - HN LYS+ 32 17.42 +/- 1.33 0.446% * 0.0314% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 530 (4.73, 8.82, 121.40 ppm): 4 chemical-shift based assignments, quality = 0.547, support = 2.1, residual support = 5.06: HA2 GLY 30 - HN LYS+ 32 5.21 +/- 0.47 36.222% * 64.5174% (0.41 3.03 8.74) = 55.748% kept HA LYS+ 20 - HN LYS+ 32 4.46 +/- 1.10 53.052% * 34.8982% (0.72 0.93 0.43) = 44.165% kept HA THR 39 - HN LYS+ 32 11.71 +/- 2.76 9.343% * 0.3536% (0.34 0.02 0.02) = 0.079% HA THR 61 - HN LYS+ 32 16.49 +/- 2.90 1.383% * 0.2308% (0.22 0.02 0.02) = 0.008% Reference assignment not found: HA PRO 31 - HN LYS+ 32 Distance limit 5.18 A violated in 0 structures by 0.03 A, kept. Peak 531 (8.99, 8.82, 121.40 ppm): 2 chemical-shift based assignments, quality = 0.563, support = 1.56, residual support = 3.09: HN ILE 19 - HN LYS+ 32 4.70 +/- 1.65 67.740% * 99.4980% (0.56 1.56 3.09) = 99.760% kept HN MET 97 - HN LYS+ 32 7.75 +/- 1.99 32.260% * 0.5020% (0.22 0.02 0.02) = 0.240% kept Distance limit 5.03 A violated in 2 structures by 0.38 A, kept. Peak 532 (7.31, 8.82, 121.40 ppm): 7 chemical-shift based assignments, quality = 0.624, support = 2.81, residual support = 36.8: QD PHE 34 - HN LYS+ 32 4.59 +/- 0.89 25.378% * 51.6901% (0.86 2.88 36.83) = 47.528% kept * QE PHE 34 - HN LYS+ 32 3.79 +/- 1.38 40.883% * 18.5985% (0.41 2.19 36.83) = 27.549% kept HZ PHE 34 - HN LYS+ 32 4.84 +/- 1.55 23.983% * 28.5510% (0.41 3.36 36.83) = 24.809% kept HN VAL 47 - HN LYS+ 32 10.69 +/- 1.26 3.402% * 0.3817% (0.92 0.02 0.02) = 0.047% HN ARG+ 84 - HN LYS+ 32 14.68 +/- 3.68 3.042% * 0.3911% (0.94 0.02 0.02) = 0.043% HN ILE 48 - HN LYS+ 32 11.97 +/- 1.85 1.926% * 0.2175% (0.52 0.02 0.02) = 0.015% HZ2 TRP 51 - HN LYS+ 32 14.30 +/- 1.56 1.386% * 0.1700% (0.41 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 535 (0.94, 8.30, 121.53 ppm): 11 chemical-shift based assignments, quality = 0.358, support = 4.5, residual support = 38.4: * QG2 VAL 99 - HN VAL 99 2.97 +/- 0.74 58.323% * 92.5487% (0.36 4.52 38.57) = 99.471% kept QD1 LEU 17 - HN VAL 99 10.59 +/- 3.16 6.892% * 0.8638% (0.76 0.02 0.11) = 0.110% kept QG2 ILE 29 - HN VAL 99 7.45 +/- 1.97 6.953% * 0.7627% (0.67 0.02 0.02) = 0.098% QG2 VAL 80 - HN VAL 99 13.32 +/- 4.33 10.828% * 0.4445% (0.39 0.02 0.02) = 0.089% HG12 ILE 68 - HN VAL 99 15.79 +/- 6.02 7.046% * 0.6273% (0.55 0.02 0.02) = 0.081% QG2 VAL 62 - HN VAL 99 10.76 +/- 2.84 3.097% * 0.8638% (0.76 0.02 0.02) = 0.049% QG2 VAL 73 - HN VAL 99 14.34 +/- 3.89 2.099% * 0.7921% (0.70 0.02 0.02) = 0.031% QG2 VAL 105 - HN VAL 99 12.40 +/- 2.69 1.699% * 0.8430% (0.74 0.02 0.02) = 0.026% QG1 VAL 105 - HN VAL 99 12.89 +/- 2.26 1.545% * 0.8813% (0.77 0.02 0.02) = 0.025% HB2 ARG+ 84 - HN VAL 99 16.58 +/- 4.49 0.874% * 0.8190% (0.72 0.02 0.02) = 0.013% HG3 LYS+ 110 - HN VAL 99 17.49 +/- 3.57 0.645% * 0.5539% (0.49 0.02 0.02) = 0.007% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 536 (2.16, 8.30, 121.53 ppm): 15 chemical-shift based assignments, quality = 0.309, support = 4.44, residual support = 38.4: * O HB VAL 99 - HN VAL 99 3.32 +/- 0.46 55.611% * 91.1779% (0.31 10.0 4.46 38.57) = 99.505% kept HG2 GLN 102 - HN VAL 99 10.27 +/- 1.47 2.786% * 5.0296% (0.53 1.0 0.64 0.11) = 0.275% kept HA1 GLY 58 - HN VAL 99 12.08 +/- 2.87 2.234% * 1.5940% (0.23 1.0 0.46 0.02) = 0.070% HB VAL 47 - HN VAL 99 10.56 +/- 3.31 9.417% * 0.1945% (0.66 1.0 0.02 0.37) = 0.036% HB2 ASP- 28 - HN VAL 99 8.72 +/- 3.12 5.737% * 0.2966% (0.18 1.0 0.11 0.10) = 0.033% HG2 PRO 104 - HN VAL 99 11.94 +/- 3.38 3.729% * 0.2408% (0.82 1.0 0.02 0.02) = 0.018% HG3 GLU- 64 - HN VAL 99 14.00 +/- 4.86 2.787% * 0.2385% (0.81 1.0 0.02 0.02) = 0.013% HB3 GLU- 75 - HN VAL 99 13.34 +/- 3.60 4.595% * 0.1232% (0.42 1.0 0.02 0.02) = 0.011% HG2 GLU- 64 - HN VAL 99 14.20 +/- 5.41 2.350% * 0.2226% (0.75 1.0 0.02 0.02) = 0.010% HB3 PRO 104 - HN VAL 99 12.82 +/- 3.69 4.668% * 0.0999% (0.34 1.0 0.02 0.02) = 0.009% HB2 ASP- 82 - HN VAL 99 16.96 +/- 5.32 3.111% * 0.1474% (0.50 1.0 0.02 0.02) = 0.009% HG2 PRO 112 - HN VAL 99 14.40 +/- 3.18 1.106% * 0.2325% (0.79 1.0 0.02 0.02) = 0.005% HB3 LYS+ 78 - HN VAL 99 17.75 +/- 4.48 0.921% * 0.1572% (0.53 1.0 0.02 0.02) = 0.003% HB3 PRO 35 - HN VAL 99 18.35 +/- 2.19 0.454% * 0.1365% (0.46 1.0 0.02 0.02) = 0.001% HG2 GLN 16 - HN VAL 99 17.47 +/- 2.33 0.495% * 0.1089% (0.37 1.0 0.02 0.02) = 0.001% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 537 (4.92, 8.30, 121.53 ppm): 1 chemical-shift based assignment, quality = 0.247, support = 1.62, residual support = 5.04: HA ILE 101 - HN VAL 99 6.02 +/- 0.50 100.000% *100.0000% (0.25 1.62 5.04) = 100.000% kept Reference assignment not found: HA HIS+ 98 - HN VAL 99 Distance limit 4.37 A violated in 13 structures by 1.64 A, kept. Peak 538 (3.15, 8.30, 121.53 ppm): 8 chemical-shift based assignments, quality = 0.693, support = 3.73, residual support = 19.5: * HB3 HIS+ 98 - HN VAL 99 3.95 +/- 0.45 78.169% * 95.2706% (0.70 3.74 19.58) = 99.710% kept HA1 GLY 58 - HN VAL 99 12.08 +/- 2.87 5.290% * 3.0972% (0.18 0.46 0.02) = 0.219% kept HD2 ARG+ 53 - HN VAL 99 15.25 +/- 4.46 4.888% * 0.5675% (0.77 0.02 0.02) = 0.037% HB3 PHE 34 - HN VAL 99 13.74 +/- 1.75 2.517% * 0.3567% (0.49 0.02 0.02) = 0.012% HD3 ARG+ 84 - HN VAL 99 16.10 +/- 5.48 4.228% * 0.1815% (0.25 0.02 0.02) = 0.010% HE3 LYS+ 108 - HN VAL 99 17.44 +/- 5.35 2.265% * 0.1815% (0.25 0.02 0.02) = 0.006% HE3 LYS+ 72 - HN VAL 99 20.68 +/- 4.67 1.631% * 0.1635% (0.22 0.02 0.02) = 0.004% HE3 LYS+ 117 - HN VAL 99 21.51 +/- 5.62 1.013% * 0.1815% (0.25 0.02 0.02) = 0.002% Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 539 (2.89, 8.30, 121.53 ppm): 4 chemical-shift based assignments, quality = 0.183, support = 4.2, residual support = 19.4: * HB2 HIS+ 98 - HN VAL 99 3.14 +/- 0.48 92.944% * 73.2566% (0.18 4.25 19.58) = 98.860% kept HA1 GLY 58 - HN VAL 99 12.08 +/- 2.87 2.980% * 25.3524% (0.57 0.46 0.02) = 1.097% kept HB3 ASN 57 - HN VAL 99 14.99 +/- 3.90 2.912% * 0.7540% (0.39 0.02 0.02) = 0.032% HE3 LYS+ 81 - HN VAL 99 20.03 +/- 5.63 1.164% * 0.6369% (0.33 0.02 0.02) = 0.011% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 540 (1.66, 8.30, 121.53 ppm): 9 chemical-shift based assignments, quality = 0.693, support = 5.3, residual support = 18.4: HB3 ARG+ 22 - HN VAL 99 5.77 +/- 4.64 37.136% * 31.9817% (0.60 5.21 13.97) = 51.396% kept HB ILE 100 - HN VAL 99 6.54 +/- 0.28 17.138% * 52.1709% (0.81 6.30 28.84) = 38.692% kept HB3 MET 97 - HN VAL 99 7.02 +/- 0.51 14.841% * 15.1815% (0.76 1.95 1.10) = 9.750% kept HB3 LYS+ 66 - HN VAL 99 12.84 +/- 5.41 13.326% * 0.1675% (0.82 0.02 0.02) = 0.097% HG3 ARG+ 84 - HN VAL 99 16.10 +/- 4.93 5.109% * 0.1292% (0.63 0.02 0.02) = 0.029% HB3 LYS+ 81 - HN VAL 99 18.20 +/- 4.98 2.786% * 0.1227% (0.60 0.02 0.02) = 0.015% HG13 ILE 19 - HN VAL 99 11.21 +/- 2.19 5.799% * 0.0422% (0.21 0.02 0.02) = 0.011% HD3 LYS+ 55 - HN VAL 99 16.22 +/- 4.38 3.442% * 0.0577% (0.28 0.02 0.02) = 0.009% HB3 MET 126 - HN VAL 99 26.08 +/- 4.83 0.422% * 0.1466% (0.71 0.02 0.02) = 0.003% Distance limit 5.39 A violated in 0 structures by 0.15 A, kept. Peak 541 (0.58, 8.31, 121.53 ppm): 3 chemical-shift based assignments, quality = 0.594, support = 3.41, residual support = 17.7: QD1 LEU 23 - HN VAL 99 5.93 +/- 2.90 41.078% * 72.5999% (0.69 3.89 24.16) = 66.229% kept QD1 ILE 101 - HN VAL 99 4.29 +/- 1.22 56.358% * 26.9626% (0.41 2.47 5.04) = 33.746% kept QG2 VAL 122 - HN VAL 99 14.48 +/- 3.22 2.564% * 0.4375% (0.81 0.02 0.02) = 0.025% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 542 (4.98, 8.30, 121.53 ppm): 6 chemical-shift based assignments, quality = 0.14, support = 3.55, residual support = 19.1: O HA HIS+ 98 - HN VAL 99 2.33 +/- 0.13 85.688% * 67.7680% (0.13 10.0 3.59 19.58) = 97.487% kept HA MET 97 - HN VAL 99 6.15 +/- 0.31 4.722% * 31.1301% (0.66 1.0 1.77 1.10) = 2.468% kept HA PRO 31 - HN VAL 99 10.23 +/- 2.86 6.242% * 0.2664% (0.50 1.0 0.02 0.02) = 0.028% HA SER 69 - HN VAL 99 17.00 +/- 5.68 1.452% * 0.4239% (0.79 1.0 0.02 0.02) = 0.010% HA ILE 68 - HN VAL 99 15.39 +/- 5.76 1.356% * 0.2311% (0.43 1.0 0.02 0.02) = 0.005% HA ALA 33 - HN VAL 99 13.93 +/- 2.12 0.540% * 0.1806% (0.34 1.0 0.02 0.02) = 0.002% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 543 (4.76, 8.46, 121.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 544 (4.35, 8.46, 121.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 545 (8.08, 8.09, 121.23 ppm): 1 diagonal assignment: HN LYS+ 110 - HN LYS+ 110 (0.86) kept Peak 546 (1.61, 8.09, 121.23 ppm): 9 chemical-shift based assignments, quality = 0.868, support = 3.94, residual support = 28.1: HG2 LYS+ 110 - HN LYS+ 110 4.09 +/- 0.54 67.548% * 96.1070% (0.87 3.95 28.20) = 99.658% kept HB ILE 68 - HN LYS+ 110 16.21 +/- 6.15 8.259% * 1.9137% (0.46 0.15 0.02) = 0.243% kept HB VAL 122 - HN LYS+ 110 12.36 +/- 5.80 9.730% * 0.2566% (0.46 0.02 0.02) = 0.038% HG3 LYS+ 78 - HN LYS+ 110 19.71 +/- 5.77 3.001% * 0.3905% (0.70 0.02 0.02) = 0.018% HG LEU 23 - HN LYS+ 110 18.26 +/- 5.30 4.909% * 0.2005% (0.36 0.02 0.02) = 0.015% HD3 LYS+ 32 - HN LYS+ 110 19.85 +/- 6.10 1.542% * 0.4374% (0.78 0.02 0.02) = 0.010% HG12 ILE 101 - HN LYS+ 110 15.06 +/- 3.01 2.016% * 0.2374% (0.42 0.02 0.02) = 0.007% HB3 LYS+ 32 - HN LYS+ 110 19.94 +/- 6.01 1.757% * 0.2005% (0.36 0.02 0.02) = 0.005% HG LEU 43 - HN LYS+ 110 18.58 +/- 3.81 1.238% * 0.2566% (0.46 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 547 (8.07, 8.08, 121.15 ppm): 1 diagonal assignment: HN LYS+ 110 - HN LYS+ 110 (0.68) kept Peak 548 (2.21, 8.08, 121.15 ppm): 18 chemical-shift based assignments, quality = 0.557, support = 3.3, residual support = 11.7: HG3 GLU- 109 - HN LYS+ 110 4.45 +/- 0.54 47.547% * 89.7524% (0.56 3.33 11.81) = 99.176% kept HG2 PRO 112 - HN LYS+ 110 7.98 +/- 1.40 10.935% * 0.9517% (0.98 0.02 0.02) = 0.242% kept HG3 GLU- 64 - HN LYS+ 110 15.25 +/- 5.35 10.206% * 0.6288% (0.65 0.02 0.02) = 0.149% kept HG2 GLU- 64 - HN LYS+ 110 15.41 +/- 5.42 3.660% * 0.8991% (0.93 0.02 0.02) = 0.076% HG3 GLU- 18 - HN LYS+ 110 20.59 +/- 5.17 3.866% * 0.7630% (0.79 0.02 0.02) = 0.069% HB2 GLU- 50 - HN LYS+ 110 16.89 +/- 5.34 3.491% * 0.8266% (0.86 0.02 0.02) = 0.067% HG3 GLN 102 - HN LYS+ 110 15.27 +/- 4.09 2.886% * 0.6546% (0.68 0.02 0.02) = 0.044% HG3 MET 97 - HN LYS+ 110 19.44 +/- 4.98 1.722% * 0.9014% (0.93 0.02 0.02) = 0.036% HG3 MET 126 - HN LYS+ 110 19.08 +/- 6.11 1.480% * 0.9445% (0.98 0.02 0.02) = 0.032% HG3 GLN 16 - HN LYS+ 110 21.86 +/- 6.50 1.189% * 0.9014% (0.93 0.02 0.02) = 0.025% HG2 MET 126 - HN LYS+ 110 19.57 +/- 6.01 1.248% * 0.5780% (0.60 0.02 0.02) = 0.017% HB3 PRO 52 - HN LYS+ 110 21.62 +/- 6.56 1.153% * 0.5014% (0.52 0.02 0.02) = 0.013% HB3 PRO 104 - HN LYS+ 110 13.53 +/- 3.04 3.737% * 0.1470% (0.15 0.02 0.02) = 0.013% HB VAL 99 - HN LYS+ 110 16.05 +/- 4.03 3.104% * 0.1669% (0.17 0.02 0.02) = 0.012% HA1 GLY 58 - HN LYS+ 110 18.57 +/- 4.30 1.471% * 0.3472% (0.36 0.02 0.02) = 0.012% HB3 PRO 35 - HN LYS+ 110 24.31 +/- 4.84 0.690% * 0.7400% (0.77 0.02 0.02) = 0.012% HG2 GLN 16 - HN LYS+ 110 22.31 +/- 6.67 1.110% * 0.1290% (0.13 0.02 0.02) = 0.003% HG3 GLU- 56 - HN LYS+ 110 23.32 +/- 4.82 0.505% * 0.1669% (0.17 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 549 (4.22, 8.08, 121.15 ppm): 11 chemical-shift based assignments, quality = 0.896, support = 2.85, residual support = 11.5: O HA GLU- 109 - HN LYS+ 110 3.18 +/- 0.37 53.875% * 94.9934% (0.91 10.0 2.88 11.81) = 96.733% kept HA LYS+ 108 - HN LYS+ 110 4.53 +/- 1.55 38.971% * 4.4222% (0.48 1.0 1.77 0.84) = 3.257% kept HA GLU- 18 - HN LYS+ 110 20.45 +/- 5.28 2.467% * 0.0824% (0.79 1.0 0.02 0.02) = 0.004% HA ASP- 82 - HN LYS+ 110 19.70 +/- 6.65 0.987% * 0.0666% (0.64 1.0 0.02 0.02) = 0.001% HA ALA 42 - HN LYS+ 110 19.33 +/- 5.71 0.831% * 0.0707% (0.68 1.0 0.02 0.02) = 0.001% HA GLU- 12 - HN LYS+ 110 25.62 +/- 8.03 0.436% * 0.1020% (0.98 1.0 0.02 0.02) = 0.001% HA SER 49 - HN LYS+ 110 17.53 +/- 4.91 0.537% * 0.0786% (0.75 1.0 0.02 0.02) = 0.001% HB3 SER 49 - HN LYS+ 110 17.11 +/- 4.98 0.633% * 0.0583% (0.56 1.0 0.02 0.02) = 0.001% HA GLU- 10 - HN LYS+ 110 26.06 +/- 7.87 0.543% * 0.0501% (0.48 1.0 0.02 0.02) = 0.001% HA GLU- 54 - HN LYS+ 110 23.25 +/- 5.88 0.282% * 0.0501% (0.48 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN LYS+ 110 18.63 +/- 4.61 0.437% * 0.0257% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 550 (1.61, 8.08, 121.15 ppm): 9 chemical-shift based assignments, quality = 0.984, support = 3.94, residual support = 28.1: HG2 LYS+ 110 - HN LYS+ 110 4.09 +/- 0.54 67.548% * 95.9171% (0.99 3.95 28.20) = 99.635% kept HB ILE 68 - HN LYS+ 110 16.21 +/- 6.15 8.259% * 2.0506% (0.56 0.15 0.02) = 0.260% kept HB VAL 122 - HN LYS+ 110 12.36 +/- 5.80 9.730% * 0.2749% (0.56 0.02 0.02) = 0.041% HG3 LYS+ 78 - HN LYS+ 110 19.71 +/- 5.77 3.001% * 0.4056% (0.82 0.02 0.02) = 0.019% HG LEU 23 - HN LYS+ 110 18.26 +/- 5.30 4.909% * 0.2177% (0.44 0.02 0.02) = 0.016% HD3 LYS+ 32 - HN LYS+ 110 19.85 +/- 6.10 1.542% * 0.4212% (0.86 0.02 0.02) = 0.010% HG12 ILE 101 - HN LYS+ 110 15.06 +/- 3.01 2.016% * 0.2555% (0.52 0.02 0.02) = 0.008% HG LEU 43 - HN LYS+ 110 18.58 +/- 3.81 1.238% * 0.2749% (0.56 0.02 0.02) = 0.005% HB3 LYS+ 32 - HN LYS+ 110 19.94 +/- 6.01 1.757% * 0.1823% (0.37 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 551 (4.75, 8.08, 121.15 ppm): 2 chemical-shift based assignments, quality = 0.151, support = 0.02, residual support = 0.02: HA LYS+ 20 - HN LYS+ 110 17.85 +/- 5.20 61.964% * 43.5910% (0.13 0.02 0.02) = 55.731% kept HA ASN 15 - HN LYS+ 110 22.68 +/- 6.60 38.036% * 56.4090% (0.17 0.02 0.02) = 44.269% kept Distance limit 5.50 A violated in 20 structures by 11.18 A, eliminated. Peak unassigned. Peak 552 (4.45, 8.30, 121.27 ppm): 8 chemical-shift based assignments, quality = 0.27, support = 5.03, residual support = 28.1: * HA ILE 100 - HN VAL 99 4.89 +/- 0.23 61.285% * 83.7084% (0.27 5.15 28.84) = 97.411% kept HA GLN 102 - HN VAL 99 9.54 +/- 0.47 8.863% * 10.4107% (0.27 0.64 0.11) = 1.752% kept HB THR 24 - HN VAL 99 11.24 +/- 3.84 9.014% * 3.9711% (0.25 0.27 0.02) = 0.680% kept HA GLU- 50 - HN VAL 99 12.04 +/- 2.93 8.570% * 0.6450% (0.54 0.02 0.02) = 0.105% kept HA MET 118 - HN VAL 99 19.88 +/- 4.46 1.378% * 0.6668% (0.55 0.02 0.02) = 0.017% HA LYS+ 111 - HN VAL 99 16.12 +/- 3.15 3.235% * 0.2747% (0.23 0.02 0.02) = 0.017% HA LYS+ 32 - HN VAL 99 13.26 +/- 2.76 7.055% * 0.1170% (0.10 0.02 0.02) = 0.016% HA MET 126 - HN VAL 99 26.41 +/- 4.64 0.601% * 0.2063% (0.17 0.02 0.02) = 0.002% Distance limit 4.94 A violated in 0 structures by 0.05 A, kept. Peak 553 (8.30, 8.30, 121.27 ppm): 1 diagonal assignment: * HN VAL 99 - HN VAL 99 (0.42) kept Peak 554 (2.02, 8.22, 121.12 ppm): 32 chemical-shift based assignments, quality = 0.253, support = 4.31, residual support = 23.9: HB2 GLU- 18 - HN VAL 94 5.75 +/- 2.94 21.810% * 56.6284% (0.17 5.22 29.50) = 80.962% kept HB3 GLU- 107 - HN VAL 105 7.45 +/- 1.69 11.626% * 14.3232% (1.00 0.22 0.02) = 10.916% kept HB3 GLU- 75 - HN VAL 94 13.68 +/- 6.60 11.182% * 5.9238% (0.08 1.16 1.50) = 4.342% kept HB3 PRO 31 - HN VAL 94 10.81 +/- 3.91 7.633% * 4.6063% (0.19 0.38 0.02) = 2.305% kept HB3 GLU- 10 - HN VAL 94 12.18 +/- 4.55 3.920% * 1.3688% (0.18 0.12 0.02) = 0.352% kept HB2 HIS+ 14 - HN VAL 94 10.98 +/- 2.35 2.368% * 1.8371% (0.15 0.19 0.02) = 0.285% kept HB3 MET 118 - HN VAL 94 18.09 +/- 9.09 6.690% * 0.1910% (0.15 0.02 0.02) = 0.084% HG3 PRO 112 - HN VAL 105 14.82 +/- 3.55 1.123% * 1.0852% (0.84 0.02 0.02) = 0.080% HG2 PRO 116 - HN VAL 94 18.11 +/- 8.56 4.613% * 0.2477% (0.19 0.02 0.02) = 0.075% HG2 PRO 86 - HN VAL 94 14.17 +/- 4.23 6.291% * 0.1717% (0.13 0.02 0.02) = 0.071% HB3 LYS+ 110 - HN VAL 105 13.55 +/- 2.87 1.442% * 0.6324% (0.49 0.02 0.02) = 0.060% HG2 PRO 112 - HN VAL 105 14.69 +/- 3.67 1.128% * 0.7722% (0.59 0.02 0.02) = 0.057% HG3 PRO 112 - HN VAL 94 17.46 +/- 6.09 3.717% * 0.2088% (0.16 0.02 0.02) = 0.051% HG2 PRO 112 - HN VAL 94 17.47 +/- 6.16 5.045% * 0.1485% (0.11 0.02 0.02) = 0.049% HG2 PRO 116 - HN VAL 105 20.56 +/- 4.58 0.488% * 1.2878% (0.99 0.02 0.02) = 0.041% HB3 PRO 31 - HN VAL 105 20.66 +/- 4.79 0.430% * 1.2539% (0.97 0.02 0.02) = 0.035% HB3 GLU- 45 - HN VAL 105 18.84 +/- 4.80 0.518% * 1.0404% (0.80 0.02 0.02) = 0.035% HB3 GLU- 54 - HN VAL 105 21.13 +/- 6.17 0.483% * 1.0852% (0.84 0.02 0.02) = 0.034% HB3 GLU- 75 - HN VAL 105 17.73 +/- 5.10 0.895% * 0.5300% (0.41 0.02 0.02) = 0.031% HB3 MET 118 - HN VAL 105 23.01 +/- 5.38 0.319% * 0.9929% (0.76 0.02 0.02) = 0.021% HG3 GLU- 64 - HN VAL 105 15.73 +/- 5.24 1.402% * 0.2031% (0.16 0.02 0.02) = 0.019% HB2 GLU- 18 - HN VAL 105 23.18 +/- 3.42 0.232% * 1.1270% (0.87 0.02 0.02) = 0.017% HG2 PRO 86 - HN VAL 105 25.67 +/- 5.55 0.249% * 0.8925% (0.69 0.02 0.02) = 0.015% HG3 PRO 86 - HN VAL 94 14.32 +/- 4.38 3.011% * 0.0695% (0.05 0.02 0.02) = 0.014% HB3 GLU- 45 - HN VAL 94 17.37 +/- 3.49 0.798% * 0.2001% (0.15 0.02 0.02) = 0.010% HB3 LYS+ 110 - HN VAL 94 21.25 +/- 6.00 1.308% * 0.1217% (0.09 0.02 0.02) = 0.010% HB3 GLU- 10 - HN VAL 105 30.32 +/- 5.47 0.098% * 1.1994% (0.92 0.02 0.02) = 0.008% HB2 HIS+ 14 - HN VAL 105 29.12 +/- 4.73 0.106% * 0.9929% (0.76 0.02 0.02) = 0.007% HG3 PRO 86 - HN VAL 105 25.68 +/- 5.76 0.218% * 0.3612% (0.28 0.02 0.02) = 0.005% HB3 GLU- 107 - HN VAL 94 24.61 +/- 5.61 0.259% * 0.2494% (0.19 0.02 0.02) = 0.004% HB3 GLU- 54 - HN VAL 94 23.40 +/- 4.66 0.265% * 0.2088% (0.16 0.02 0.02) = 0.004% HG3 GLU- 64 - HN VAL 94 20.48 +/- 3.68 0.332% * 0.0391% (0.03 0.02 0.02) = 0.001% Reference assignment not found: HB VAL 105 - HN VAL 105 Distance limit 4.51 A violated in 2 structures by 0.35 A, kept. Peak 555 (4.38, 8.22, 121.12 ppm): 28 chemical-shift based assignments, quality = 0.485, support = 2.71, residual support = 12.3: O HA PRO 104 - HN VAL 105 2.63 +/- 0.37 66.560% * 95.2018% (0.49 10.0 2.71 12.26) = 99.582% kept HA THR 95 - HN VAL 94 5.37 +/- 0.28 8.904% * 2.8224% (0.12 1.0 2.47 25.95) = 0.395% kept HA ALA 37 - HN VAL 94 12.68 +/- 4.13 8.872% * 0.0347% (0.18 1.0 0.02 0.02) = 0.005% HA SER 27 - HN VAL 105 17.43 +/- 6.85 1.519% * 0.1850% (0.95 1.0 0.02 0.02) = 0.004% HA TRP 51 - HN VAL 105 16.46 +/- 5.22 1.671% * 0.1566% (0.80 1.0 0.02 0.02) = 0.004% HA ALA 91 - HN VAL 94 8.44 +/- 0.65 2.438% * 0.0375% (0.19 1.0 0.02 0.02) = 0.001% HA PRO 112 - HN VAL 105 15.43 +/- 4.47 1.182% * 0.0604% (0.31 1.0 0.02 0.02) = 0.001% HA LYS+ 60 - HN VAL 105 17.33 +/- 4.28 0.414% * 0.1634% (0.84 1.0 0.02 0.02) = 0.001% HA2 GLY 26 - HN VAL 105 17.01 +/- 6.45 0.735% * 0.0877% (0.45 1.0 0.02 0.02) = 0.001% HB THR 61 - HN VAL 105 16.07 +/- 4.43 0.580% * 0.1107% (0.57 1.0 0.02 0.02) = 0.001% HA ASN 57 - HN VAL 105 19.32 +/- 4.44 0.348% * 0.1265% (0.65 1.0 0.02 0.02) = 0.001% HA SER 88 - HN VAL 94 12.84 +/- 2.05 0.884% * 0.0363% (0.19 1.0 0.02 0.02) = 0.001% HA SER 88 - HN VAL 105 27.05 +/- 5.91 0.124% * 0.1888% (0.97 1.0 0.02 0.02) = 0.000% HA ALA 91 - HN VAL 105 27.64 +/- 5.66 0.096% * 0.1952% (1.00 1.0 0.02 0.02) = 0.000% HA THR 95 - HN VAL 105 23.00 +/- 3.95 0.156% * 0.1186% (0.61 1.0 0.02 0.02) = 0.000% HA ALA 37 - HN VAL 105 26.87 +/- 4.35 0.099% * 0.1805% (0.92 1.0 0.02 0.02) = 0.000% HA PRO 86 - HN VAL 94 13.88 +/- 4.44 1.722% * 0.0074% (0.04 1.0 0.02 0.02) = 0.000% HA PRO 116 - HN VAL 105 20.78 +/- 4.92 0.260% * 0.0488% (0.25 1.0 0.02 0.02) = 0.000% HA SER 27 - HN VAL 94 17.75 +/- 2.90 0.354% * 0.0356% (0.18 1.0 0.02 0.02) = 0.000% HA PRO 116 - HN VAL 94 18.41 +/- 7.35 1.063% * 0.0094% (0.05 1.0 0.02 0.02) = 0.000% HA PRO 112 - HN VAL 94 19.07 +/- 6.22 0.811% * 0.0116% (0.06 1.0 0.02 0.02) = 0.000% HA TRP 51 - HN VAL 94 20.57 +/- 3.47 0.233% * 0.0301% (0.15 1.0 0.02 0.02) = 0.000% HA LYS+ 60 - HN VAL 94 21.59 +/- 4.26 0.198% * 0.0314% (0.16 1.0 0.02 0.02) = 0.000% HA PRO 86 - HN VAL 105 25.97 +/- 5.55 0.117% * 0.0387% (0.20 1.0 0.02 0.02) = 0.000% HB THR 61 - HN VAL 94 20.38 +/- 2.88 0.189% * 0.0213% (0.11 1.0 0.02 0.02) = 0.000% HA2 GLY 26 - HN VAL 94 18.83 +/- 2.79 0.234% * 0.0169% (0.09 1.0 0.02 0.02) = 0.000% HA ASN 57 - HN VAL 94 22.52 +/- 3.28 0.141% * 0.0243% (0.12 1.0 0.02 0.02) = 0.000% HA PRO 104 - HN VAL 94 24.81 +/- 3.69 0.099% * 0.0183% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 556 (0.89, 8.22, 121.12 ppm): 18 chemical-shift based assignments, quality = 0.647, support = 0.02, residual support = 0.02: QD1 LEU 67 - HN VAL 105 14.31 +/- 4.70 8.975% * 10.9585% (0.84 0.02 0.02) = 21.832% kept QG1 VAL 47 - HN VAL 105 14.42 +/- 3.71 7.690% * 11.7662% (0.90 0.02 0.02) = 20.085% kept QG1 VAL 80 - HN VAL 105 18.43 +/- 4.95 2.558% * 12.6615% (0.97 0.02 0.02) = 7.189% kept QG2 VAL 40 - HN VAL 105 18.88 +/- 4.08 2.495% * 12.4108% (0.95 0.02 0.02) = 6.873% kept QG2 VAL 125 - HN VAL 105 18.06 +/- 5.59 3.170% * 9.0121% (0.69 0.02 0.02) = 6.341% kept QG2 ILE 100 - HN VAL 105 9.69 +/- 1.61 13.223% * 2.0243% (0.15 0.02 0.02) = 5.942% kept QG2 VAL 40 - HN VAL 94 11.81 +/- 3.65 9.568% * 2.3874% (0.18 0.02 0.02) = 5.071% kept HG3 LYS+ 117 - HN VAL 105 22.51 +/- 5.70 1.936% * 10.0265% (0.76 0.02 0.02) = 4.309% kept QG2 VAL 87 - HN VAL 94 11.66 +/- 2.61 8.087% * 2.3874% (0.18 0.02 0.02) = 4.286% kept HG3 LYS+ 117 - HN VAL 94 18.41 +/- 9.93 9.842% * 1.9287% (0.15 0.02 0.02) = 4.214% kept QG1 VAL 80 - HN VAL 94 12.90 +/- 4.98 6.210% * 2.4356% (0.19 0.02 0.02) = 3.358% kept QD1 LEU 67 - HN VAL 94 13.81 +/- 4.21 5.337% * 2.1080% (0.16 0.02 0.02) = 2.498% kept QG2 VAL 87 - HN VAL 105 22.66 +/- 4.25 0.878% * 12.4108% (0.95 0.02 0.02) = 2.418% kept QG1 VAL 47 - HN VAL 94 13.14 +/- 2.88 4.692% * 2.2634% (0.17 0.02 0.02) = 2.357% kept QG2 VAL 80 - HN VAL 105 18.46 +/- 4.47 2.254% * 2.5964% (0.20 0.02 0.02) = 1.299% kept QG2 VAL 80 - HN VAL 94 12.75 +/- 5.25 9.052% * 0.4995% (0.04 0.02 0.02) = 1.004% kept QG2 VAL 125 - HN VAL 94 20.20 +/- 5.18 1.929% * 1.7336% (0.13 0.02 0.02) = 0.742% kept QG2 ILE 100 - HN VAL 94 17.21 +/- 1.61 2.105% * 0.3894% (0.03 0.02 0.02) = 0.182% kept Reference assignment not found: QG2 VAL 105 - HN VAL 105 Distance limit 4.57 A violated in 16 structures by 1.96 A, eliminated. Peak unassigned. Peak 557 (8.21, 8.22, 121.12 ppm): 2 diagonal assignments: * HN VAL 105 - HN VAL 105 (0.92) kept HN VAL 94 - HN VAL 94 (0.17) kept Peak 558 (2.16, 8.22, 121.12 ppm): 30 chemical-shift based assignments, quality = 0.547, support = 2.63, residual support = 12.2: * O HB3 PRO 104 - HN VAL 105 3.72 +/- 0.65 33.145% * 74.9945% (0.49 10.0 2.61 12.26) = 87.338% kept HG2 PRO 104 - HN VAL 105 4.99 +/- 0.82 15.922% * 21.6394% (1.00 1.0 2.81 12.26) = 12.105% kept HG2 GLN 16 - HN VAL 94 9.11 +/- 2.66 6.760% * 1.0324% (0.10 1.0 1.32 0.14) = 0.245% kept HB3 GLU- 75 - HN VAL 94 13.68 +/- 6.60 7.985% * 0.8382% (0.09 1.0 1.16 1.50) = 0.235% kept HG2 GLN 102 - HN VAL 105 7.92 +/- 1.72 6.174% * 0.1119% (0.73 1.0 0.02 0.02) = 0.024% HG3 GLU- 64 - HN VAL 105 15.73 +/- 5.24 1.401% * 0.1504% (0.98 1.0 0.02 0.02) = 0.007% HG2 GLU- 64 - HN VAL 105 16.02 +/- 5.59 1.381% * 0.1429% (0.93 1.0 0.02 0.02) = 0.007% HG2 PRO 112 - HN VAL 105 14.69 +/- 3.67 1.280% * 0.1479% (0.96 1.0 0.02 0.02) = 0.007% HG2 PRO 112 - HN VAL 94 17.47 +/- 6.16 5.574% * 0.0284% (0.18 1.0 0.02 0.02) = 0.006% HB3 LYS+ 78 - HN VAL 105 21.60 +/- 7.62 1.239% * 0.0872% (0.57 1.0 0.02 0.02) = 0.004% HB VAL 47 - HN VAL 105 17.70 +/- 4.45 0.722% * 0.1119% (0.73 1.0 0.02 0.02) = 0.003% HB3 GLU- 75 - HN VAL 105 17.73 +/- 5.10 1.027% * 0.0750% (0.49 1.0 0.02 0.02) = 0.003% HB3 PRO 35 - HN VAL 94 11.61 +/- 2.97 4.515% * 0.0169% (0.11 1.0 0.02 0.02) = 0.003% HB VAL 99 - HN VAL 105 13.89 +/- 2.44 0.943% * 0.0691% (0.45 1.0 0.02 0.02) = 0.002% HA1 GLY 58 - HN VAL 105 16.67 +/- 4.45 1.451% * 0.0444% (0.29 1.0 0.02 0.02) = 0.002% HB2 ASP- 82 - HN VAL 105 22.09 +/- 6.99 0.529% * 0.1058% (0.69 1.0 0.02 0.02) = 0.002% HB2 ASP- 82 - HN VAL 94 14.88 +/- 5.18 1.898% * 0.0204% (0.13 1.0 0.02 0.02) = 0.001% HB2 ASP- 28 - HN VAL 105 18.19 +/- 5.84 1.313% * 0.0270% (0.18 1.0 0.02 0.02) = 0.001% HB3 LYS+ 78 - HN VAL 94 16.65 +/- 5.49 1.990% * 0.0168% (0.11 1.0 0.02 0.02) = 0.001% HB VAL 47 - HN VAL 94 15.33 +/- 3.35 1.244% * 0.0215% (0.14 1.0 0.02 0.02) = 0.001% HG2 GLN 16 - HN VAL 105 26.54 +/- 4.40 0.158% * 0.0811% (0.53 1.0 0.02 0.02) = 0.000% HG2 GLU- 64 - HN VAL 94 20.54 +/- 4.08 0.371% * 0.0275% (0.18 1.0 0.02 0.02) = 0.000% HG3 GLU- 64 - HN VAL 94 20.48 +/- 3.68 0.340% * 0.0289% (0.19 1.0 0.02 0.02) = 0.000% HB VAL 99 - HN VAL 94 14.85 +/- 1.78 0.739% * 0.0133% (0.09 1.0 0.02 0.02) = 0.000% HB3 PRO 35 - HN VAL 105 27.95 +/- 3.43 0.099% * 0.0879% (0.57 1.0 0.02 0.02) = 0.000% HB2 ASP- 28 - HN VAL 94 13.70 +/- 2.93 1.029% * 0.0052% (0.03 1.0 0.02 0.02) = 0.000% HG2 PRO 104 - HN VAL 94 24.44 +/- 3.27 0.144% * 0.0296% (0.19 1.0 0.02 0.02) = 0.000% HG2 GLN 102 - HN VAL 94 22.87 +/- 2.22 0.194% * 0.0215% (0.14 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN VAL 94 20.17 +/- 2.71 0.283% * 0.0085% (0.06 1.0 0.02 0.02) = 0.000% HB3 PRO 104 - HN VAL 94 24.91 +/- 3.90 0.151% * 0.0144% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 559 (1.37, 8.22, 121.12 ppm): 18 chemical-shift based assignments, quality = 0.171, support = 3.16, residual support = 15.0: HB3 LEU 17 - HN VAL 94 5.98 +/- 3.06 27.607% * 48.5489% (0.15 3.86 18.67) = 79.766% kept QG2 THR 39 - HN VAL 94 10.30 +/- 4.25 18.212% * 5.8126% (0.17 0.41 0.02) = 6.300% kept HB3 LYS+ 20 - HN VAL 94 9.55 +/- 2.66 9.321% * 8.8889% (0.18 0.59 1.48) = 4.931% kept QB ALA 11 - HN VAL 94 10.20 +/- 4.72 20.029% * 3.8844% (0.18 0.25 0.02) = 4.630% kept HG13 ILE 68 - HN VAL 105 17.69 +/- 7.01 2.951% * 20.1380% (0.69 0.34 0.02) = 3.536% kept HG3 ARG+ 22 - HN VAL 105 16.67 +/- 6.10 3.208% * 1.1070% (0.65 0.02 0.02) = 0.211% kept HD3 LYS+ 20 - HN VAL 94 10.96 +/- 2.65 2.322% * 1.3950% (0.05 0.30 1.48) = 0.193% kept HG2 LYS+ 78 - HN VAL 94 16.50 +/- 5.72 9.156% * 0.3227% (0.19 0.02 0.02) = 0.176% kept HB3 LYS+ 20 - HN VAL 105 19.28 +/- 4.18 0.582% * 1.5796% (0.92 0.02 0.02) = 0.055% HG2 LYS+ 78 - HN VAL 105 22.36 +/- 7.21 0.430% * 1.6773% (0.98 0.02 0.02) = 0.043% HD3 LYS+ 20 - HN VAL 105 19.06 +/- 5.16 1.316% * 0.4758% (0.28 0.02 0.02) = 0.037% HG3 LYS+ 81 - HN VAL 94 16.49 +/- 6.80 2.513% * 0.2129% (0.12 0.02 0.02) = 0.032% QG2 THR 39 - HN VAL 105 19.74 +/- 3.63 0.322% * 1.4843% (0.87 0.02 0.02) = 0.028% HB3 LEU 17 - HN VAL 105 23.29 +/- 4.46 0.206% * 1.3077% (0.76 0.02 0.02) = 0.016% HG3 LYS+ 81 - HN VAL 105 24.60 +/- 6.20 0.200% * 1.1070% (0.65 0.02 0.02) = 0.013% HG13 ILE 68 - HN VAL 94 19.17 +/- 7.14 0.969% * 0.2261% (0.13 0.02 0.02) = 0.013% QB ALA 11 - HN VAL 105 25.89 +/- 4.18 0.126% * 1.6187% (0.95 0.02 0.02) = 0.012% HG3 ARG+ 22 - HN VAL 94 15.82 +/- 2.48 0.530% * 0.2129% (0.12 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 560 (4.10, 8.22, 121.12 ppm): 14 chemical-shift based assignments, quality = 0.782, support = 0.02, residual support = 0.02: HA LYS+ 63 - HN VAL 105 16.35 +/- 5.34 12.670% * 16.9285% (0.98 0.02 0.02) = 22.408% kept HB3 SER 49 - HN VAL 105 14.28 +/- 6.35 14.962% * 13.9648% (0.81 0.02 0.02) = 21.829% kept HA THR 24 - HN VAL 105 16.47 +/- 7.03 14.264% * 12.5409% (0.73 0.02 0.02) = 18.688% kept HA ALA 70 - HN VAL 105 21.87 +/- 7.11 8.137% * 17.1176% (0.99 0.02 0.02) = 14.552% kept HA THR 46 - HN VAL 105 18.09 +/- 5.69 5.431% * 15.4887% (0.90 0.02 0.02) = 8.789% kept HA ARG+ 53 - HN VAL 105 19.58 +/- 6.02 8.187% * 4.8018% (0.28 0.02 0.02) = 4.107% kept HD2 PRO 59 - HN VAL 105 17.63 +/- 4.56 6.949% * 3.0246% (0.18 0.02 0.02) = 2.196% kept HA THR 46 - HN VAL 94 16.95 +/- 3.04 6.726% * 2.9795% (0.17 0.02 0.02) = 2.094% kept HA ALA 70 - HN VAL 94 21.27 +/- 6.73 4.421% * 3.2928% (0.19 0.02 0.02) = 1.521% kept HA LYS+ 63 - HN VAL 94 21.02 +/- 4.20 4.208% * 3.2564% (0.19 0.02 0.02) = 1.432% kept HA THR 24 - HN VAL 94 20.51 +/- 2.62 3.670% * 2.4124% (0.14 0.02 0.02) = 0.925% kept HB3 SER 49 - HN VAL 94 19.77 +/- 2.34 3.270% * 2.6863% (0.16 0.02 0.02) = 0.918% kept HA ARG+ 53 - HN VAL 94 22.53 +/- 4.22 3.088% * 0.9237% (0.05 0.02 0.02) = 0.298% kept HD2 PRO 59 - HN VAL 94 20.80 +/- 4.05 4.015% * 0.5818% (0.03 0.02 0.02) = 0.244% kept Reference assignment not found: HA VAL 105 - HN VAL 105 Distance limit 4.87 A violated in 17 structures by 3.64 A, eliminated. Peak unassigned. Peak 561 (4.20, 8.06, 121.15 ppm): 8 chemical-shift based assignments, quality = 0.185, support = 2.88, residual support = 11.8: O HA GLU- 109 - HN LYS+ 110 3.18 +/- 0.37 87.325% * 99.0789% (0.18 10.0 2.88 11.81) = 99.984% kept HA ASP- 82 - HN LYS+ 110 19.70 +/- 6.65 1.515% * 0.2879% (0.54 1.0 0.02 0.02) = 0.005% HA VAL 73 - HN LYS+ 110 15.37 +/- 6.02 3.555% * 0.0724% (0.13 1.0 0.02 0.02) = 0.003% HB3 SER 49 - HN LYS+ 110 17.11 +/- 4.98 1.220% * 0.2059% (0.38 1.0 0.02 0.02) = 0.003% HA GLU- 18 - HN LYS+ 110 20.45 +/- 5.28 3.692% * 0.0647% (0.12 1.0 0.02 0.02) = 0.003% HA GLU- 12 - HN LYS+ 110 25.62 +/- 8.03 0.619% * 0.1879% (0.35 1.0 0.02 0.02) = 0.001% HA ALA 42 - HN LYS+ 110 19.33 +/- 5.71 1.173% * 0.0448% (0.08 1.0 0.02 0.02) = 0.001% HA SER 49 - HN LYS+ 110 17.53 +/- 4.91 0.901% * 0.0575% (0.11 1.0 0.02 0.02) = 0.001% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 562 (1.95, 8.06, 121.15 ppm): 14 chemical-shift based assignments, quality = 0.371, support = 2.87, residual support = 11.7: HB3 GLU- 109 - HN LYS+ 110 3.06 +/- 0.59 65.156% * 89.1181% (0.37 2.89 11.81) = 99.168% kept HG3 PRO 116 - HN LYS+ 110 13.32 +/- 3.67 10.043% * 3.0032% (0.45 0.08 0.02) = 0.515% kept HB2 PRO 116 - HN LYS+ 110 14.51 +/- 4.12 3.578% * 2.4698% (0.37 0.08 0.02) = 0.151% kept HG3 PRO 31 - HN LYS+ 110 18.68 +/- 6.09 3.453% * 0.8945% (0.54 0.02 0.02) = 0.053% HG2 PRO 112 - HN LYS+ 110 7.98 +/- 1.40 6.215% * 0.3474% (0.21 0.02 0.02) = 0.037% HB2 GLU- 75 - HN LYS+ 110 14.39 +/- 5.16 1.841% * 0.8480% (0.51 0.02 0.02) = 0.027% HB VAL 73 - HN LYS+ 110 15.30 +/- 6.20 2.909% * 0.2492% (0.15 0.02 0.02) = 0.012% HG3 PRO 104 - HN LYS+ 110 13.43 +/- 3.33 2.266% * 0.1996% (0.12 0.02 0.02) = 0.008% HB ILE 29 - HN LYS+ 110 17.34 +/- 4.79 1.304% * 0.3058% (0.18 0.02 0.02) = 0.007% HB VAL 13 - HN LYS+ 110 25.27 +/- 7.45 0.546% * 0.7178% (0.43 0.02 0.02) = 0.007% HB3 LYS+ 55 - HN LYS+ 110 21.58 +/- 4.13 0.380% * 0.8964% (0.54 0.02 0.02) = 0.006% HB2 GLU- 10 - HN LYS+ 110 26.04 +/- 8.03 0.453% * 0.6158% (0.37 0.02 0.02) = 0.005% HB2 LEU 23 - HN LYS+ 110 18.58 +/- 5.91 1.537% * 0.1774% (0.11 0.02 0.02) = 0.005% HB3 GLU- 56 - HN LYS+ 110 23.37 +/- 4.97 0.317% * 0.1570% (0.09 0.02 0.02) = 0.001% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 563 (8.06, 8.06, 121.15 ppm): 1 diagonal assignment: HN LYS+ 110 - HN LYS+ 110 (0.13) kept Peak 564 (0.82, 8.06, 121.15 ppm): 9 chemical-shift based assignments, quality = 0.426, support = 0.02, residual support = 0.02: QD1 ILE 29 - HN LYS+ 110 14.11 +/- 4.09 14.899% * 13.2724% (0.45 0.02 0.02) = 18.647% kept QG1 VAL 94 - HN LYS+ 110 16.75 +/- 5.57 12.254% * 15.7494% (0.54 0.02 0.02) = 18.198% kept QD2 LEU 67 - HN LYS+ 110 12.71 +/- 4.28 18.414% * 10.2793% (0.35 0.02 0.02) = 17.849% kept QD2 LEU 90 - HN LYS+ 110 18.17 +/- 7.45 10.247% * 14.2506% (0.49 0.02 0.02) = 13.770% kept QG1 VAL 13 - HN LYS+ 110 20.76 +/- 6.39 7.369% * 13.2724% (0.45 0.02 0.02) = 9.222% kept QD2 LEU 17 - HN LYS+ 110 17.16 +/- 4.87 5.316% * 15.3350% (0.52 0.02 0.02) = 7.686% kept HG2 LYS+ 117 - HN LYS+ 110 17.12 +/- 4.12 7.778% * 9.6378% (0.33 0.02 0.02) = 7.069% kept QD1 ILE 100 - HN LYS+ 110 13.51 +/- 4.73 18.361% * 2.7828% (0.09 0.02 0.02) = 4.818% kept QG2 VAL 13 - HN LYS+ 110 20.56 +/- 5.92 5.362% * 5.4202% (0.18 0.02 0.02) = 2.741% kept Distance limit 4.19 A violated in 13 structures by 3.70 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. Peak 565 (4.00, 8.06, 121.15 ppm): 4 chemical-shift based assignments, quality = 0.434, support = 0.02, residual support = 0.02: HB THR 95 - HN LYS+ 110 20.50 +/- 5.76 30.201% * 32.3733% (0.51 0.02 0.02) = 37.932% kept HA THR 38 - HN LYS+ 110 21.74 +/- 4.66 25.522% * 27.4034% (0.43 0.02 0.02) = 27.134% kept HA1 GLY 92 - HN LYS+ 110 22.15 +/- 6.67 22.959% * 26.1539% (0.41 0.02 0.02) = 23.297% kept HA VAL 13 - HN LYS+ 110 25.26 +/- 7.36 21.319% * 14.0694% (0.22 0.02 0.02) = 11.637% kept Distance limit 4.61 A violated in 20 structures by 11.44 A, eliminated. Peak unassigned. Peak 566 (1.70, 7.96, 121.20 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 568 (4.75, 8.40, 121.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 569 (0.90, 8.40, 121.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 570 (7.31, 7.32, 121.07 ppm): 1 diagonal assignment: * HN ARG+ 84 - HN ARG+ 84 (0.94) kept Peak 571 (7.66, 7.32, 121.07 ppm): 2 chemical-shift based assignments, quality = 0.945, support = 3.07, residual support = 11.7: * T HN TYR 83 - HN ARG+ 84 2.87 +/- 0.65 96.032% * 99.9603% (0.94 10.00 3.07 11.65) = 99.998% kept HD21 ASN 89 - HN ARG+ 84 12.44 +/- 3.85 3.968% * 0.0397% (0.37 1.00 0.02 0.02) = 0.002% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 572 (1.77, 7.32, 121.07 ppm): 10 chemical-shift based assignments, quality = 0.792, support = 1.37, residual support = 1.93: HB3 GLU- 18 - HN ARG+ 84 13.70 +/- 5.74 15.135% * 61.5489% (0.90 1.51 1.49) = 59.719% kept HB2 LEU 17 - HN ARG+ 84 12.74 +/- 5.94 16.862% * 35.8738% (0.65 1.22 2.69) = 38.777% kept HG3 ARG+ 53 - HN ARG+ 84 18.15 +/- 5.83 11.675% * 0.5892% (0.65 0.02 0.02) = 0.441% kept HG2 PRO 31 - HN ARG+ 84 16.15 +/- 5.56 11.114% * 0.4083% (0.45 0.02 0.02) = 0.291% kept HG3 LYS+ 63 - HN ARG+ 84 17.47 +/- 4.37 8.042% * 0.4433% (0.49 0.02 0.02) = 0.229% kept HB2 LYS+ 117 - HN ARG+ 84 16.99 +/- 4.67 8.291% * 0.3418% (0.37 0.02 0.02) = 0.182% kept HB3 LEU 23 - HN ARG+ 84 18.05 +/- 3.91 7.013% * 0.3107% (0.34 0.02 0.02) = 0.140% kept HB3 LYS+ 63 - HN ARG+ 84 17.21 +/- 4.75 9.955% * 0.1405% (0.15 0.02 0.02) = 0.090% HB ILE 48 - HN ARG+ 84 17.28 +/- 3.33 6.451% * 0.2028% (0.22 0.02 0.02) = 0.084% HB3 LYS+ 108 - HN ARG+ 84 20.16 +/- 5.48 5.463% * 0.1405% (0.15 0.02 0.02) = 0.049% Reference assignment not found: HB2 ARG+ 84 - HN ARG+ 84 Distance limit 4.18 A violated in 14 structures by 3.68 A, kept. Peak 573 (4.27, 7.32, 121.07 ppm): 21 chemical-shift based assignments, quality = 0.978, support = 4.01, residual support = 20.4: * O HA ARG+ 84 - HN ARG+ 84 2.78 +/- 0.11 54.542% * 91.3176% (0.98 10.0 4.06 20.69) = 98.426% kept HA SER 85 - HN ARG+ 84 5.15 +/- 0.51 10.017% * 4.7155% (0.98 1.0 1.03 3.75) = 0.933% kept HA VAL 122 - HN ARG+ 84 11.70 +/- 4.74 10.544% * 2.9181% (0.83 1.0 0.75 0.90) = 0.608% kept HA LEU 90 - HN ARG+ 84 11.64 +/- 4.45 4.544% * 0.0712% (0.76 1.0 0.02 0.02) = 0.006% HA GLU- 75 - HN ARG+ 84 8.67 +/- 2.53 3.231% * 0.0808% (0.87 1.0 0.02 0.02) = 0.005% HA VAL 65 - HN ARG+ 84 14.05 +/- 4.54 2.534% * 0.0930% (1.00 1.0 0.02 0.02) = 0.005% HA ASN 76 - HN ARG+ 84 9.14 +/- 2.00 2.740% * 0.0490% (0.53 1.0 0.02 0.02) = 0.003% HA VAL 94 - HN ARG+ 84 13.71 +/- 4.69 1.351% * 0.0899% (0.96 1.0 0.02 0.02) = 0.002% HA GLU- 64 - HN ARG+ 84 16.07 +/- 4.93 1.121% * 0.0836% (0.90 1.0 0.02 0.02) = 0.002% HB3 CYS 121 - HN ARG+ 84 11.74 +/- 2.82 1.335% * 0.0527% (0.57 1.0 0.02 0.02) = 0.001% HA CYS 121 - HN ARG+ 84 10.96 +/- 2.99 1.835% * 0.0383% (0.41 1.0 0.02 0.02) = 0.001% HA PRO 52 - HN ARG+ 84 19.45 +/- 5.56 0.732% * 0.0913% (0.98 1.0 0.02 0.02) = 0.001% HA ASN 119 - HN ARG+ 84 13.55 +/- 4.70 1.160% * 0.0527% (0.57 1.0 0.02 0.02) = 0.001% HD3 PRO 59 - HN ARG+ 84 17.11 +/- 4.86 0.589% * 0.0913% (0.98 1.0 0.02 0.02) = 0.001% HA GLU- 56 - HN ARG+ 84 19.11 +/- 6.18 0.733% * 0.0565% (0.61 1.0 0.02 0.02) = 0.001% HA ASP- 36 - HN ARG+ 84 15.44 +/- 4.18 1.047% * 0.0207% (0.22 1.0 0.02 0.02) = 0.000% HA THR 106 - HN ARG+ 84 22.03 +/- 6.16 0.420% * 0.0418% (0.45 1.0 0.02 0.02) = 0.000% HA GLU- 107 - HN ARG+ 84 21.90 +/- 6.11 0.332% * 0.0527% (0.57 1.0 0.02 0.02) = 0.000% HA ALA 11 - HN ARG+ 84 19.15 +/- 4.99 0.326% * 0.0418% (0.45 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN ARG+ 84 18.25 +/- 5.71 0.550% * 0.0232% (0.25 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN ARG+ 84 18.86 +/- 3.71 0.317% * 0.0182% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 574 (1.87, 7.32, 121.07 ppm): 9 chemical-shift based assignments, quality = 0.278, support = 0.778, residual support = 0.743: HG2 GLU- 18 - HN ARG+ 84 13.97 +/- 5.83 12.717% * 39.6183% (0.25 1.00 1.49) = 40.882% kept HB3 GLN 16 - HN ARG+ 84 14.29 +/- 5.96 12.957% * 33.8485% (0.25 0.85 0.37) = 35.587% kept HG2 PRO 112 - HN ARG+ 84 14.32 +/- 3.99 11.912% * 14.9633% (0.20 0.46 0.02) = 14.463% kept HB3 LYS+ 72 - HN ARG+ 84 12.20 +/- 3.62 14.498% * 1.9368% (0.61 0.02 0.02) = 2.278% kept HB VAL 94 - HN ARG+ 84 13.85 +/- 5.52 9.874% * 2.7699% (0.87 0.02 0.02) = 2.219% kept HG3 LYS+ 120 - HN ARG+ 84 13.19 +/- 4.15 12.224% * 2.1934% (0.69 0.02 0.02) = 2.176% kept HB2 LYS+ 66 - HN ARG+ 84 12.01 +/- 4.20 17.752% * 0.7962% (0.25 0.02 0.02) = 1.147% kept HB3 LYS+ 60 - HN ARG+ 84 18.67 +/- 4.01 4.939% * 1.8078% (0.57 0.02 0.02) = 0.724% kept HB2 PRO 104 - HN ARG+ 84 22.40 +/- 5.39 3.126% * 2.0657% (0.65 0.02 0.02) = 0.524% kept Reference assignment not found: HB3 ARG+ 84 - HN ARG+ 84 Distance limit 4.51 A violated in 11 structures by 2.31 A, kept. Peak 575 (1.66, 7.32, 121.07 ppm): 10 chemical-shift based assignments, quality = 0.612, support = 2.18, residual support = 18.4: * HG3 ARG+ 84 - HN ARG+ 84 2.73 +/- 0.83 66.269% * 57.0284% (0.61 2.34 20.69) = 88.835% kept HB3 LYS+ 81 - HN ARG+ 84 6.58 +/- 1.10 14.340% * 23.2830% (0.57 1.03 0.27) = 7.848% kept HB3 LYS+ 66 - HN ARG+ 84 11.52 +/- 3.77 8.209% * 16.6218% (0.92 0.45 0.02) = 3.207% kept HB3 MET 97 - HN ARG+ 84 14.27 +/- 3.97 2.405% * 0.6425% (0.80 0.02 0.02) = 0.036% HB3 ARG+ 22 - HN ARG+ 84 17.57 +/- 4.28 2.095% * 0.6960% (0.87 0.02 0.02) = 0.034% HB3 MET 126 - HN ARG+ 84 21.05 +/- 5.54 1.138% * 0.5826% (0.73 0.02 0.02) = 0.016% HG13 ILE 19 - HN ARG+ 84 13.79 +/- 3.86 3.650% * 0.1238% (0.15 0.02 0.02) = 0.011% HB ILE 100 - HN ARG+ 84 18.82 +/- 4.34 0.473% * 0.7195% (0.90 0.02 0.02) = 0.008% HD3 LYS+ 55 - HN ARG+ 84 19.85 +/- 5.42 0.760% * 0.1786% (0.22 0.02 0.02) = 0.003% HG LEU 23 - HN ARG+ 84 17.46 +/- 4.36 0.662% * 0.1238% (0.15 0.02 0.02) = 0.002% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 576 (4.65, 7.32, 121.07 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 3.12, residual support = 11.6: * O HA TYR 83 - HN ARG+ 84 3.30 +/- 0.32 88.920% * 99.6953% (0.34 10.0 3.12 11.65) = 99.979% kept HA LYS+ 120 - HN ARG+ 84 12.37 +/- 3.46 6.377% * 0.2535% (0.87 1.0 0.02 0.02) = 0.018% HA ASN 89 - HN ARG+ 84 12.02 +/- 3.40 4.703% * 0.0512% (0.17 1.0 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 577 (3.68, 7.32, 121.07 ppm): 4 chemical-shift based assignments, quality = 0.36, support = 0.335, residual support = 0.225: * HA LYS+ 81 - HN ARG+ 84 5.53 +/- 1.12 60.715% * 19.9243% (0.34 0.17 0.27) = 48.856% kept HB3 SER 69 - HN ARG+ 84 11.27 +/- 3.40 25.366% * 34.5032% (0.15 0.65 0.25) = 35.347% kept HD2 PRO 52 - HN ARG+ 84 19.08 +/- 5.36 8.812% * 42.7528% (0.90 0.14 0.02) = 15.216% kept HB2 TRP 51 - HN ARG+ 84 17.78 +/- 4.41 5.107% * 2.8198% (0.41 0.02 0.02) = 0.582% kept Distance limit 5.50 A violated in 0 structures by 0.14 A, kept. Not enough total support, support cutoff is 0.48 Peak unassigned. Peak 578 (8.41, 8.42, 120.82 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 579 (4.75, 8.42, 120.82 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 580 (2.75, 8.45, 120.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 581 (4.75, 8.45, 120.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 582 (8.62, 8.63, 120.72 ppm): 1 diagonal assignment: * HN SER 85 - HN SER 85 (0.92) kept Peak 583 (4.27, 8.63, 120.72 ppm): 21 chemical-shift based assignments, quality = 0.999, support = 2.38, residual support = 5.05: * O HA ARG+ 84 - HN SER 85 2.38 +/- 0.17 52.840% * 49.7037% (1.00 10.0 2.34 3.75) = 62.805% kept O HA SER 85 - HN SER 85 2.85 +/- 0.05 31.282% * 49.7037% (1.00 10.0 2.46 7.24) = 37.181% kept HA LEU 90 - HN SER 85 9.99 +/- 3.23 2.747% * 0.0431% (0.87 1.0 0.02 0.02) = 0.003% HA VAL 122 - HN SER 85 13.65 +/- 4.38 1.399% * 0.0459% (0.92 1.0 0.02 0.02) = 0.002% HA ASN 119 - HN SER 85 14.61 +/- 5.44 2.533% * 0.0223% (0.45 1.0 0.02 0.02) = 0.001% HA GLU- 75 - HN SER 85 10.36 +/- 2.99 1.476% * 0.0380% (0.76 1.0 0.02 0.02) = 0.001% HB3 CYS 121 - HN SER 85 13.14 +/- 3.10 1.283% * 0.0341% (0.69 1.0 0.02 0.02) = 0.001% HA VAL 65 - HN SER 85 14.73 +/- 4.28 0.871% * 0.0493% (0.99 1.0 0.02 0.02) = 0.001% HA VAL 94 - HN SER 85 12.97 +/- 3.91 0.796% * 0.0496% (1.00 1.0 0.02 0.02) = 0.001% HA GLU- 64 - HN SER 85 16.36 +/- 4.64 0.568% * 0.0398% (0.80 1.0 0.02 0.02) = 0.001% HA ASN 76 - HN SER 85 10.97 +/- 2.44 1.077% * 0.0204% (0.41 1.0 0.02 0.02) = 0.001% HA PRO 52 - HN SER 85 19.85 +/- 5.79 0.416% * 0.0497% (1.00 1.0 0.02 0.02) = 0.000% HA CYS 121 - HN SER 85 12.66 +/- 3.00 0.646% * 0.0262% (0.53 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HN SER 85 17.67 +/- 4.22 0.234% * 0.0497% (1.00 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HN SER 85 19.69 +/- 5.97 0.378% * 0.0242% (0.49 1.0 0.02 0.02) = 0.000% HA ASP- 36 - HN SER 85 13.98 +/- 3.90 0.459% * 0.0153% (0.31 1.0 0.02 0.02) = 0.000% HA ALA 11 - HN SER 85 18.62 +/- 5.64 0.307% * 0.0170% (0.34 1.0 0.02 0.02) = 0.000% HA THR 106 - HN SER 85 23.13 +/- 5.53 0.135% * 0.0281% (0.57 1.0 0.02 0.02) = 0.000% HA GLU- 107 - HN SER 85 23.13 +/- 5.47 0.114% * 0.0223% (0.45 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN SER 85 18.67 +/- 5.40 0.268% * 0.0087% (0.17 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN SER 85 18.97 +/- 3.20 0.170% * 0.0089% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 584 (3.85, 8.63, 120.72 ppm): 10 chemical-shift based assignments, quality = 0.763, support = 2.48, residual support = 7.24: * O HB2 SER 85 - HN SER 85 3.04 +/- 0.57 65.729% * 99.4004% (0.76 10.0 2.48 7.24) = 99.961% kept HB3 SER 77 - HN SER 85 12.14 +/- 3.14 9.331% * 0.0944% (0.73 1.0 0.02 0.02) = 0.013% HB3 SER 88 - HN SER 85 8.69 +/- 2.17 6.517% * 0.1041% (0.80 1.0 0.02 0.02) = 0.010% HA2 GLY 114 - HN SER 85 18.18 +/- 5.74 5.182% * 0.0944% (0.73 1.0 0.02 0.02) = 0.007% HA LYS+ 117 - HN SER 85 17.34 +/- 5.18 1.225% * 0.1086% (0.83 1.0 0.02 0.02) = 0.002% HA2 GLY 92 - HN SER 85 13.11 +/- 3.96 3.164% * 0.0362% (0.28 1.0 0.02 0.02) = 0.002% HD3 PRO 116 - HN SER 85 16.97 +/- 5.42 5.564% * 0.0201% (0.15 1.0 0.02 0.02) = 0.002% HA GLU- 45 - HN SER 85 15.68 +/- 3.58 0.772% * 0.0583% (0.45 1.0 0.02 0.02) = 0.001% HD3 PRO 35 - HN SER 85 13.43 +/- 4.32 1.972% * 0.0201% (0.15 1.0 0.02 0.02) = 0.001% HB3 SER 27 - HN SER 85 19.70 +/- 4.29 0.544% * 0.0633% (0.49 1.0 0.02 0.02) = 0.001% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 585 (4.84, 8.63, 120.72 ppm): 3 chemical-shift based assignments, quality = 0.428, support = 3.29, residual support = 7.14: HB THR 39 - HN SER 85 8.64 +/- 6.92 48.376% * 80.9161% (0.41 3.65 8.07) = 88.393% kept HA THR 96 - HN SER 85 14.42 +/- 4.80 26.974% * 18.7506% (0.57 0.61 0.12) = 11.421% kept HA ASP- 115 - HN SER 85 16.67 +/- 5.92 24.650% * 0.3333% (0.31 0.02 0.02) = 0.186% kept Distance limit 5.11 A violated in 4 structures by 1.20 A, kept. Peak 586 (4.04, 8.63, 120.72 ppm): 6 chemical-shift based assignments, quality = 0.999, support = 2.27, residual support = 7.24: * O HB3 SER 85 - HN SER 85 2.62 +/- 0.46 92.593% * 99.7840% (1.00 10.0 2.27 7.24) = 99.996% kept HB THR 38 - HN SER 85 12.33 +/- 5.29 3.280% * 0.0685% (0.69 1.0 0.02 0.02) = 0.002% HA VAL 13 - HN SER 85 16.85 +/- 5.96 2.514% * 0.0197% (0.20 1.0 0.02 0.02) = 0.001% HB2 SER 49 - HN SER 85 18.58 +/- 3.62 0.599% * 0.0447% (0.45 1.0 0.02 0.02) = 0.000% HA VAL 125 - HN SER 85 20.10 +/- 4.93 0.498% * 0.0525% (0.53 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN SER 85 18.97 +/- 3.20 0.516% * 0.0304% (0.30 1.0 0.02 0.02) = 0.000% Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 587 (1.75, 8.63, 120.72 ppm): 6 chemical-shift based assignments, quality = 0.8, support = 1.3, residual support = 0.725: HB2 LEU 17 - HN SER 85 12.52 +/- 5.34 25.996% * 65.7644% (1.00 1.20 0.69) = 69.081% kept HB3 GLU- 18 - HN SER 85 12.81 +/- 5.65 23.632% * 30.2330% (0.34 1.62 0.86) = 28.870% kept HG3 ARG+ 53 - HN SER 85 18.57 +/- 5.84 13.815% * 1.1739% (0.15 0.14 0.02) = 0.655% kept HB2 LYS+ 117 - HN SER 85 17.28 +/- 5.39 15.297% * 1.0105% (0.92 0.02 0.02) = 0.625% kept HB ILE 48 - HN SER 85 17.25 +/- 3.15 12.534% * 0.8365% (0.76 0.02 0.02) = 0.424% kept HB3 LEU 23 - HN SER 85 18.50 +/- 3.46 8.725% * 0.9817% (0.90 0.02 0.02) = 0.346% kept Reference assignment not found: HB2 ARG+ 84 - HN SER 85 Distance limit 5.50 A violated in 13 structures by 3.17 A, kept. Peak 588 (1.89, 8.63, 120.72 ppm): 9 chemical-shift based assignments, quality = 0.977, support = 1.1, residual support = 0.884: HB3 GLN 16 - HN SER 85 14.02 +/- 5.42 15.005% * 54.5573% (0.99 1.30 0.96) = 50.691% kept HG2 GLU- 18 - HN SER 85 12.90 +/- 6.14 18.552% * 40.2460% (0.99 0.96 0.86) = 46.231% kept HG2 PRO 112 - HN SER 85 15.28 +/- 3.58 8.166% * 1.9747% (0.25 0.19 0.02) = 0.998% kept HB3 CYS 123 - HN SER 85 15.82 +/- 5.73 13.381% * 0.7373% (0.87 0.02 0.02) = 0.611% kept HG3 LYS+ 120 - HN SER 85 14.77 +/- 4.57 10.613% * 0.6806% (0.80 0.02 0.02) = 0.447% kept HB3 ARG+ 53 - HN SER 85 20.02 +/- 6.29 10.886% * 0.6172% (0.73 0.02 0.02) = 0.416% kept HB2 PRO 112 - HN SER 85 15.86 +/- 4.11 10.763% * 0.5696% (0.67 0.02 0.02) = 0.380% kept HD3 LYS+ 63 - HN SER 85 18.38 +/- 4.89 8.023% * 0.2363% (0.28 0.02 0.02) = 0.117% kept HB3 GLN 102 - HN SER 85 21.28 +/- 4.28 4.611% * 0.3811% (0.45 0.02 0.02) = 0.109% kept Reference assignment not found: HB3 ARG+ 84 - HN SER 85 Distance limit 5.50 A violated in 9 structures by 2.25 A, kept. Peak 589 (4.70, 8.63, 120.72 ppm): 8 chemical-shift based assignments, quality = 0.733, support = 0.695, residual support = 5.12: HA THR 39 - HN SER 85 9.46 +/- 6.21 29.102% * 35.3793% (0.76 0.68 8.07) = 60.342% kept HA GLN 16 - HN SER 85 14.75 +/- 5.35 7.979% * 52.8228% (1.00 0.77 0.96) = 24.701% kept HA TYR 83 - HN SER 85 5.93 +/- 0.62 32.188% * 7.3450% (0.15 0.69 0.12) = 13.856% kept HA ASN 89 - HN SER 85 9.72 +/- 2.77 14.140% * 0.4232% (0.31 0.02 0.02) = 0.351% kept HA LYS+ 20 - HN SER 85 13.42 +/- 3.45 9.454% * 0.5146% (0.37 0.02 0.02) = 0.285% kept HA2 GLY 30 - HN SER 85 14.17 +/- 3.67 3.787% * 0.9418% (0.69 0.02 0.02) = 0.209% kept HA VAL 99 - HN SER 85 16.61 +/- 3.38 2.149% * 1.3439% (0.98 0.02 0.02) = 0.169% kept HA THR 61 - HN SER 85 18.15 +/- 3.98 1.202% * 1.2296% (0.90 0.02 0.02) = 0.087% Distance limit 5.50 A violated in 0 structures by 0.04 A, kept. Peak 590 (1.58, 7.98, 120.59 ppm): 10 chemical-shift based assignments, quality = 0.247, support = 4.63, residual support = 21.8: QB ALA 42 - HN LEU 43 2.58 +/- 0.39 78.601% * 92.8013% (0.25 4.64 21.84) = 99.740% kept HB ILE 19 - HN LEU 43 8.05 +/- 2.10 4.772% * 1.1015% (0.68 0.02 0.02) = 0.072% HG LEU 17 - HN LEU 43 11.14 +/- 2.54 4.078% * 1.0373% (0.64 0.02 0.02) = 0.058% HD3 LYS+ 32 - HN LEU 43 9.50 +/- 2.83 4.271% * 0.7805% (0.48 0.02 0.02) = 0.046% HB3 LYS+ 32 - HN LEU 43 9.89 +/- 2.21 2.033% * 1.5169% (0.94 0.02 0.02) = 0.042% HG12 ILE 29 - HN LEU 43 10.13 +/- 2.16 2.648% * 0.3998% (0.25 0.02 0.02) = 0.014% HD3 LYS+ 81 - HN LEU 43 16.82 +/- 5.90 1.063% * 0.7805% (0.48 0.02 0.02) = 0.011% HD3 LYS+ 60 - HN LEU 43 14.73 +/- 2.43 0.632% * 0.9078% (0.56 0.02 0.02) = 0.008% HB3 LEU 90 - HN LEU 43 14.06 +/- 4.19 1.616% * 0.3173% (0.20 0.02 0.02) = 0.007% HG2 LYS+ 110 - HN LEU 43 19.78 +/- 3.64 0.285% * 0.3570% (0.22 0.02 0.02) = 0.001% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 591 (-0.12, 7.97, 120.59 ppm): 1 chemical-shift based assignment, quality = 0.606, support = 7.21, residual support = 166.8: * QD1 LEU 43 - HN LEU 43 3.10 +/- 0.99 100.000% *100.0000% (0.61 7.21 166.82) = 100.000% kept Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 592 (2.09, 7.97, 120.59 ppm): 17 chemical-shift based assignments, quality = 0.499, support = 7.19, residual support = 166.7: * O HB3 LEU 43 - HN LEU 43 3.21 +/- 0.45 64.192% * 98.3374% (0.50 10.0 7.19 166.82) = 99.950% kept HB2 MET 118 - HN LEU 43 17.22 +/- 6.16 3.851% * 0.1737% (0.88 1.0 0.02 0.02) = 0.011% HB VAL 87 - HN LEU 43 15.68 +/- 6.04 6.675% * 0.0592% (0.30 1.0 0.02 0.02) = 0.006% HB3 PRO 35 - HN LEU 43 10.37 +/- 2.42 7.262% * 0.0500% (0.25 1.0 0.02 0.02) = 0.006% HB VAL 65 - HN LEU 43 13.19 +/- 3.32 2.185% * 0.1643% (0.83 1.0 0.02 0.02) = 0.006% HG2 PRO 112 - HN LEU 43 14.62 +/- 3.83 1.774% * 0.1417% (0.72 1.0 0.02 0.02) = 0.004% HG3 GLU- 64 - HN LEU 43 12.85 +/- 2.59 1.757% * 0.1252% (0.64 1.0 0.02 0.02) = 0.003% HB3 GLU- 75 - HN LEU 43 13.08 +/- 2.53 1.240% * 0.1737% (0.88 1.0 0.02 0.02) = 0.003% HG2 GLU- 64 - HN LEU 43 13.22 +/- 2.85 2.586% * 0.0587% (0.30 1.0 0.02 0.02) = 0.002% HB3 LYS+ 120 - HN LEU 43 16.01 +/- 4.64 1.779% * 0.0845% (0.43 1.0 0.02 0.02) = 0.002% HB VAL 62 - HN LEU 43 11.63 +/- 3.29 2.340% * 0.0387% (0.20 1.0 0.02 0.02) = 0.001% HB2 LYS+ 110 - HN LEU 43 19.20 +/- 3.44 0.470% * 0.1603% (0.81 1.0 0.02 0.02) = 0.001% HD3 LYS+ 110 - HN LEU 43 20.31 +/- 4.28 0.434% * 0.1507% (0.77 1.0 0.02 0.02) = 0.001% HA1 GLY 58 - HN LEU 43 12.74 +/- 2.51 1.866% * 0.0337% (0.17 1.0 0.02 0.02) = 0.001% HB ILE 101 - HN LEU 43 14.80 +/- 2.93 0.954% * 0.0536% (0.27 1.0 0.02 0.02) = 0.001% HB VAL 125 - HN LEU 43 23.30 +/- 4.22 0.304% * 0.1676% (0.85 1.0 0.02 0.02) = 0.001% HB VAL 105 - HN LEU 43 21.89 +/- 3.69 0.331% * 0.0268% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 593 (1.43, 7.97, 120.59 ppm): 14 chemical-shift based assignments, quality = 0.701, support = 2.73, residual support = 12.3: HD3 LYS+ 44 - HN LEU 43 5.94 +/- 1.13 23.690% * 63.7088% (0.64 3.71 20.44) = 56.476% kept QG2 THR 38 - HN LEU 43 4.86 +/- 1.26 35.743% * 31.8447% (0.79 1.50 1.65) = 42.592% kept QB ALA 37 - HN LEU 43 7.93 +/- 1.47 11.889% * 1.5200% (0.27 0.21 0.02) = 0.676% kept HG LEU 90 - HN LEU 43 14.05 +/- 4.71 3.536% * 0.4479% (0.83 0.02 0.02) = 0.059% QB ALA 91 - HN LEU 43 12.57 +/- 2.69 2.450% * 0.3955% (0.74 0.02 0.02) = 0.036% HG3 LYS+ 55 - HN LEU 43 15.06 +/- 3.42 1.952% * 0.4641% (0.87 0.02 0.02) = 0.034% HG13 ILE 48 - HN LEU 43 8.42 +/- 1.72 7.703% * 0.1054% (0.20 0.02 0.02) = 0.030% HG3 LYS+ 113 - HN LEU 43 18.05 +/- 4.75 1.700% * 0.4724% (0.88 0.02 0.02) = 0.030% HD3 LYS+ 113 - HN LEU 43 18.36 +/- 4.68 1.241% * 0.4569% (0.85 0.02 0.02) = 0.021% HG2 PRO 59 - HN LEU 43 14.38 +/- 3.20 2.398% * 0.1777% (0.33 0.02 0.02) = 0.016% HG3 LYS+ 60 - HN LEU 43 14.19 +/- 2.55 1.692% * 0.1777% (0.33 0.02 0.02) = 0.011% QB ALA 93 - HN LEU 43 12.03 +/- 2.18 2.601% * 0.0730% (0.14 0.02 0.02) = 0.007% HG LEU 67 - HN LEU 43 13.54 +/- 2.75 2.074% * 0.0829% (0.15 0.02 0.02) = 0.006% HG13 ILE 100 - HN LEU 43 15.93 +/- 3.16 1.331% * 0.0730% (0.14 0.02 0.02) = 0.004% Reference assignment not found: QB ALA 42 - HN LEU 43 Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 594 (3.70, 7.97, 120.59 ppm): 4 chemical-shift based assignments, quality = 0.806, support = 0.02, residual support = 0.02: HB2 TRP 51 - HN LEU 43 12.03 +/- 3.01 31.455% * 28.4276% (0.88 0.02 0.02) = 35.250% kept HA LYS+ 81 - HN LEU 43 14.45 +/- 5.39 26.167% * 28.4276% (0.88 0.02 0.02) = 29.325% kept HB3 SER 69 - HN LEU 43 15.99 +/- 3.17 18.711% * 24.7138% (0.77 0.02 0.02) = 18.229% kept HD2 PRO 52 - HN LEU 43 13.28 +/- 3.03 23.667% * 18.4309% (0.57 0.02 0.02) = 17.196% kept Distance limit 5.00 A violated in 16 structures by 3.90 A, eliminated. Peak unassigned. Peak 595 (3.43, 7.97, 120.59 ppm): 5 chemical-shift based assignments, quality = 0.397, support = 3.57, residual support = 26.0: HA VAL 40 - HN LEU 43 3.79 +/- 0.49 74.930% * 74.6052% (0.40 3.68 26.88) = 96.743% kept HA VAL 80 - HN LEU 43 12.10 +/- 4.77 10.438% * 12.1736% (0.36 0.65 0.76) = 2.199% kept HA VAL 62 - HN LEU 43 11.94 +/- 2.91 4.564% * 9.9426% (0.79 0.24 0.02) = 0.785% kept HD3 PRO 31 - HN LEU 43 11.80 +/- 2.52 4.542% * 2.3815% (0.15 0.30 0.02) = 0.187% kept HA ILE 48 - HN LEU 43 9.82 +/- 0.86 5.526% * 0.8971% (0.87 0.02 0.02) = 0.086% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 596 (0.47, 7.97, 120.59 ppm): 2 chemical-shift based assignments, quality = 0.791, support = 6.02, residual support = 166.8: * QD2 LEU 43 - HN LEU 43 3.14 +/- 0.81 96.303% * 99.7178% (0.79 6.02 166.82) = 99.989% kept QD2 LEU 74 - HN LEU 43 11.71 +/- 2.25 3.697% * 0.2822% (0.67 0.02 0.02) = 0.011% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 597 (7.74, 7.97, 120.59 ppm): 4 chemical-shift based assignments, quality = 0.674, support = 4.46, residual support = 21.8: * T HN ALA 42 - HN LEU 43 2.44 +/- 0.20 96.421% * 98.8620% (0.67 10.00 4.46 21.84) = 99.968% kept HN ALA 37 - HN LEU 43 9.15 +/- 1.70 3.090% * 0.9811% (0.54 1.00 0.25 0.02) = 0.032% HN SER 124 - HN LEU 43 20.33 +/- 4.08 0.299% * 0.0732% (0.50 1.00 0.02 0.02) = 0.000% HN VAL 125 - HN LEU 43 22.01 +/- 3.91 0.191% * 0.0837% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 602 (8.29, 8.31, 120.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 607 (7.77, 7.77, 120.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 608 (1.98, 7.77, 120.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 609 (1.90, 8.25, 120.21 ppm): 36 chemical-shift based assignments, quality = 0.401, support = 3.71, residual support = 24.5: * O HB3 GLN 16 - HN GLN 16 3.56 +/- 0.33 40.482% * 89.8741% (0.40 10.0 3.76 24.87) = 98.439% kept HG2 GLU- 18 - HN GLN 16 6.90 +/- 2.21 12.509% * 3.2531% (0.40 1.0 0.72 1.72) = 1.101% kept HB2 PRO 112 - HN ASN 89 19.18 +/- 6.78 4.364% * 0.8821% (0.27 1.0 0.29 0.02) = 0.104% kept HB2 PRO 112 - HN GLN 16 18.53 +/- 7.19 2.266% * 1.6181% (0.55 1.0 0.26 0.02) = 0.099% HB3 GLN 16 - HN GLU- 12 8.98 +/- 1.91 5.361% * 0.6714% (0.70 1.0 0.09 0.02) = 0.097% HG2 GLU- 18 - HN GLU- 12 11.18 +/- 4.08 4.557% * 0.7117% (0.70 1.0 0.09 0.02) = 0.088% HG2 PRO 112 - HN GLN 16 18.38 +/- 6.98 2.032% * 0.4570% (0.15 1.0 0.26 0.02) = 0.025% HB2 PRO 112 - HN GLU- 12 22.07 +/- 7.84 1.440% * 0.2135% (0.96 1.0 0.02 0.02) = 0.008% HB3 GLN 16 - HN ASN 89 13.34 +/- 5.22 5.528% * 0.0442% (0.20 1.0 0.02 0.02) = 0.007% HG3 LYS+ 120 - HN GLN 16 17.25 +/- 8.24 5.425% * 0.0344% (0.15 1.0 0.02 0.02) = 0.005% HG2 GLU- 18 - HN ASN 89 12.82 +/- 4.58 2.634% * 0.0442% (0.20 1.0 0.02 0.02) = 0.003% HD3 LYS+ 63 - HN GLN 16 22.77 +/- 6.31 0.899% * 0.0991% (0.44 1.0 0.02 0.02) = 0.002% HB3 ARG+ 53 - HN GLU- 12 25.80 +/- 6.21 0.354% * 0.2143% (0.96 1.0 0.02 0.02) = 0.002% HB3 CYS 123 - HN GLU- 12 24.23 +/- 7.85 0.358% * 0.1996% (0.89 1.0 0.02 0.02) = 0.002% HB3 CYS 123 - HN GLN 16 20.86 +/- 7.58 0.609% * 0.1143% (0.51 1.0 0.02 0.02) = 0.002% HG3 LYS+ 120 - HN GLU- 12 20.74 +/- 8.72 0.940% * 0.0601% (0.27 1.0 0.02 0.02) = 0.002% HG2 PRO 112 - HN GLU- 12 22.04 +/- 7.52 0.861% * 0.0603% (0.27 1.0 0.02 0.02) = 0.001% HB3 CYS 123 - HN ASN 89 19.56 +/- 7.16 0.872% * 0.0562% (0.25 1.0 0.02 0.02) = 0.001% HD3 LYS+ 63 - HN GLU- 12 27.02 +/- 6.38 0.228% * 0.1731% (0.78 1.0 0.02 0.02) = 0.001% HD3 LYS+ 63 - HN ASN 89 22.26 +/- 6.36 0.703% * 0.0487% (0.22 1.0 0.02 0.02) = 0.001% HB ILE 29 - HN GLN 16 15.79 +/- 3.27 0.792% * 0.0422% (0.19 1.0 0.02 0.02) = 0.001% HG3 LYS+ 120 - HN ASN 89 18.59 +/- 6.39 1.901% * 0.0169% (0.08 1.0 0.02 0.02) = 0.001% HB3 ARG+ 53 - HN GLN 16 23.25 +/- 4.69 0.238% * 0.1227% (0.55 1.0 0.02 0.02) = 0.001% HB3 ARG+ 53 - HN ASN 89 23.90 +/- 7.07 0.472% * 0.0603% (0.27 1.0 0.02 0.02) = 0.001% HG2 PRO 112 - HN ASN 89 18.95 +/- 6.17 1.659% * 0.0170% (0.08 1.0 0.02 0.02) = 0.001% HB ILE 29 - HN GLU- 12 19.51 +/- 3.05 0.312% * 0.0737% (0.33 1.0 0.02 0.02) = 0.001% HB3 GLN 102 - HN GLN 16 25.21 +/- 3.57 0.186% * 0.1171% (0.52 1.0 0.02 0.02) = 0.001% HB3 GLN 102 - HN GLU- 12 29.36 +/- 3.54 0.093% * 0.2045% (0.92 1.0 0.02 0.02) = 0.001% HB3 GLU- 56 - HN GLU- 12 27.81 +/- 5.88 0.146% * 0.1224% (0.55 1.0 0.02 0.02) = 0.000% HB2 LEU 23 - HN GLU- 12 24.32 +/- 3.00 0.152% * 0.1137% (0.51 1.0 0.02 0.02) = 0.000% HB2 LEU 23 - HN GLN 16 20.76 +/- 2.76 0.263% * 0.0651% (0.29 1.0 0.02 0.02) = 0.000% HB3 GLU- 56 - HN GLN 16 24.72 +/- 5.78 0.221% * 0.0701% (0.31 1.0 0.02 0.02) = 0.000% HB3 GLN 102 - HN ASN 89 24.65 +/- 5.06 0.244% * 0.0576% (0.26 1.0 0.02 0.02) = 0.000% HB ILE 29 - HN ASN 89 18.36 +/- 4.06 0.429% * 0.0208% (0.09 1.0 0.02 0.02) = 0.000% HB3 GLU- 56 - HN ASN 89 25.20 +/- 5.54 0.231% * 0.0345% (0.15 1.0 0.02 0.02) = 0.000% HB2 LEU 23 - HN ASN 89 22.28 +/- 3.74 0.240% * 0.0320% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 610 (4.22, 8.24, 120.21 ppm): 33 chemical-shift based assignments, quality = 0.988, support = 1.23, residual support = 1.2: O HA GLU- 12 - HN GLU- 12 2.48 +/- 0.29 53.057% * 93.1549% (1.00 10.0 1.24 1.22) = 98.831% kept HA GLU- 10 - HN GLU- 12 5.44 +/- 1.12 9.152% * 3.3749% (0.41 1.0 1.09 0.02) = 0.618% kept HA GLU- 12 - HN GLN 16 6.93 +/- 2.15 12.149% * 2.2012% (0.39 1.0 0.75 0.02) = 0.535% kept HA GLU- 10 - HN GLN 16 8.17 +/- 3.11 11.840% * 0.0241% (0.16 1.0 0.02 0.25) = 0.006% HA GLU- 18 - HN GLU- 12 11.08 +/- 2.79 1.319% * 0.1094% (0.72 1.0 0.02 0.02) = 0.003% HA GLU- 18 - HN GLN 16 6.83 +/- 0.91 2.787% * 0.0426% (0.28 1.0 0.02 1.72) = 0.002% HA ASP- 82 - HN GLN 16 16.82 +/- 5.89 0.833% * 0.0426% (0.28 1.0 0.02 0.02) = 0.001% HA GLU- 109 - HN GLU- 12 26.47 +/- 8.13 0.259% * 0.1307% (0.86 1.0 0.02 0.02) = 0.001% HA ALA 42 - HN GLN 16 15.64 +/- 4.10 0.727% * 0.0356% (0.24 1.0 0.02 0.02) = 0.001% HA GLU- 18 - HN ASN 89 12.56 +/- 4.02 1.310% * 0.0167% (0.11 1.0 0.02 0.02) = 0.000% HA ALA 42 - HN GLU- 12 19.18 +/- 4.61 0.235% * 0.0914% (0.60 1.0 0.02 0.02) = 0.000% HA ASP- 82 - HN GLU- 12 20.11 +/- 5.47 0.182% * 0.1094% (0.72 1.0 0.02 0.02) = 0.000% HA GLU- 12 - HN ASN 89 16.23 +/- 7.12 0.815% * 0.0230% (0.15 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HN GLU- 12 26.92 +/- 7.01 0.200% * 0.0620% (0.41 1.0 0.02 0.02) = 0.000% HA ASP- 82 - HN ASN 89 13.45 +/- 2.95 0.667% * 0.0167% (0.11 1.0 0.02 0.02) = 0.000% HA GLU- 10 - HN ASN 89 16.01 +/- 6.49 1.140% * 0.0095% (0.06 1.0 0.02 0.02) = 0.000% HA GLU- 109 - HN GLN 16 23.33 +/- 6.65 0.190% * 0.0509% (0.34 1.0 0.02 0.02) = 0.000% HA SER 49 - HN GLU- 12 23.65 +/- 4.39 0.090% * 0.1035% (0.68 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN GLN 16 20.76 +/- 4.30 0.251% * 0.0343% (0.23 1.0 0.02 0.02) = 0.000% HA SER 49 - HN GLN 16 20.09 +/- 3.79 0.206% * 0.0403% (0.27 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN GLU- 12 27.55 +/- 7.58 0.129% * 0.0620% (0.41 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN GLU- 12 24.41 +/- 4.73 0.083% * 0.0880% (0.58 1.0 0.02 0.02) = 0.000% HA ALA 42 - HN ASN 89 16.24 +/- 5.31 0.474% * 0.0139% (0.09 1.0 0.02 0.02) = 0.000% HA GLU- 109 - HN ASN 89 23.22 +/- 7.14 0.280% * 0.0199% (0.13 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN GLN 16 21.77 +/- 5.84 0.445% * 0.0116% (0.08 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HN GLN 16 24.05 +/- 6.43 0.154% * 0.0241% (0.16 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN GLN 16 24.25 +/- 6.31 0.153% * 0.0241% (0.16 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HN ASN 89 24.59 +/- 7.17 0.255% * 0.0095% (0.06 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN GLU- 12 25.54 +/- 5.04 0.080% * 0.0298% (0.20 1.0 0.02 0.02) = 0.000% HA SER 49 - HN ASN 89 21.80 +/- 4.58 0.132% * 0.0158% (0.10 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN ASN 89 23.99 +/- 6.40 0.184% * 0.0095% (0.06 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN ASN 89 22.69 +/- 4.08 0.100% * 0.0134% (0.09 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN ASN 89 22.79 +/- 4.70 0.121% * 0.0045% (0.03 1.0 0.02 0.02) = 0.000% Reference assignment not found: HA ALA 11 - HN GLU- 12 Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 611 (8.24, 8.25, 120.21 ppm): 2 diagonal assignments: * HN GLU- 12 - HN GLU- 12 (0.96) kept HN GLN 16 - HN GLN 16 (0.23) kept Peak 612 (1.34, 8.24, 120.21 ppm): 18 chemical-shift based assignments, quality = 0.167, support = 1.96, residual support = 8.28: * QB ALA 11 - HN GLU- 12 3.07 +/- 0.59 55.811% * 38.4513% (0.17 1.73 3.24) = 83.819% kept HB3 LEU 17 - HN GLN 16 6.40 +/- 0.59 7.397% * 54.6883% (0.13 3.24 35.23) = 15.800% kept QB ALA 11 - HN GLN 16 7.12 +/- 2.23 15.484% * 0.1732% (0.07 0.02 0.02) = 0.105% kept HB3 LEU 17 - HN GLU- 12 11.16 +/- 1.88 1.762% * 0.8661% (0.34 0.02 0.02) = 0.060% QG2 THR 46 - HN GLN 16 12.66 +/- 3.35 4.298% * 0.3374% (0.13 0.02 0.02) = 0.057% QG2 THR 46 - HN GLU- 12 15.52 +/- 3.93 1.079% * 0.8661% (0.34 0.02 0.02) = 0.036% HG3 LYS+ 81 - HN GLU- 12 21.58 +/- 7.18 0.457% * 1.1383% (0.45 0.02 0.02) = 0.020% HG3 LYS+ 81 - HN ASN 89 15.31 +/- 4.96 2.709% * 0.1736% (0.07 0.02 0.02) = 0.018% HB3 LEU 17 - HN ASN 89 12.65 +/- 4.08 2.698% * 0.1321% (0.05 0.02 0.02) = 0.014% HB3 LYS+ 20 - HN GLU- 12 16.05 +/- 2.67 0.646% * 0.5025% (0.20 0.02 0.02) = 0.013% HG3 LYS+ 81 - HN GLN 16 18.25 +/- 7.24 0.723% * 0.4434% (0.17 0.02 0.02) = 0.013% HB3 LYS+ 20 - HN GLN 16 12.19 +/- 1.47 1.406% * 0.1957% (0.08 0.02 0.02) = 0.011% HG3 ARG+ 22 - HN GLU- 12 22.37 +/- 3.15 0.207% * 1.1383% (0.45 0.02 0.02) = 0.009% QG2 THR 46 - HN ASN 89 14.45 +/- 4.67 1.625% * 0.1321% (0.05 0.02 0.02) = 0.008% HG3 ARG+ 22 - HN GLN 16 18.86 +/- 2.60 0.379% * 0.4434% (0.17 0.02 0.02) = 0.007% QB ALA 11 - HN ASN 89 13.85 +/- 5.97 2.203% * 0.0678% (0.03 0.02 0.02) = 0.006% HB3 LYS+ 20 - HN ASN 89 16.16 +/- 3.17 0.793% * 0.0766% (0.03 0.02 0.02) = 0.002% HG3 ARG+ 22 - HN ASN 89 21.03 +/- 2.93 0.324% * 0.1736% (0.07 0.02 0.02) = 0.002% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 613 (2.20, 8.25, 120.21 ppm): 60 chemical-shift based assignments, quality = 0.452, support = 3.93, residual support = 24.4: HG3 GLN 16 - HN GLN 16 3.04 +/- 0.86 27.596% * 57.0665% (0.54 4.20 24.87) = 72.837% kept * HG2 GLN 16 - HN GLN 16 2.97 +/- 0.95 29.964% * 18.1807% (0.21 3.44 24.87) = 25.197% kept HG3 GLN 16 - HN GLU- 12 7.92 +/- 1.75 2.271% * 6.2786% (0.94 0.26 0.02) = 0.659% kept HG3 GLU- 18 - HN GLN 16 7.24 +/- 2.07 3.279% * 4.1455% (0.25 0.66 1.72) = 0.629% kept HG2 GLN 16 - HN GLU- 12 7.85 +/- 2.10 3.588% * 2.2421% (0.36 0.24 0.02) = 0.372% kept HG2 PRO 112 - HN GLN 16 18.38 +/- 6.98 0.646% * 3.7094% (0.55 0.26 0.02) = 0.111% kept HB3 PRO 35 - HN ASN 89 14.07 +/- 5.49 9.584% * 0.1023% (0.20 0.02 0.02) = 0.045% HG3 GLN 16 - HN ASN 89 14.09 +/- 5.80 6.415% * 0.1336% (0.26 0.02 0.02) = 0.040% HB3 PRO 35 - HN GLU- 12 13.35 +/- 4.80 1.225% * 0.3634% (0.72 0.02 0.02) = 0.021% HG3 MET 97 - HN GLN 16 13.65 +/- 3.30 1.986% * 0.1821% (0.36 0.02 0.02) = 0.017% HG3 GLU- 18 - HN GLU- 12 11.36 +/- 3.71 1.335% * 0.2205% (0.43 0.02 0.02) = 0.014% HB3 PRO 35 - HN GLN 16 10.73 +/- 3.43 1.279% * 0.2080% (0.41 0.02 0.02) = 0.012% HG2 GLN 16 - HN ASN 89 13.95 +/- 5.76 3.735% * 0.0519% (0.10 0.02 0.02) = 0.009% HG2 PRO 112 - HN GLU- 12 22.04 +/- 7.52 0.191% * 0.4895% (0.96 0.02 0.02) = 0.004% HG3 MET 97 - HN GLU- 12 17.91 +/- 4.38 0.230% * 0.3181% (0.63 0.02 0.02) = 0.003% HG3 GLU- 18 - HN ASN 89 12.83 +/- 4.64 0.740% * 0.0620% (0.12 0.02 0.02) = 0.002% HG2 PRO 112 - HN ASN 89 18.95 +/- 6.17 0.300% * 0.1378% (0.27 0.02 0.02) = 0.002% HG3 MET 97 - HN ASN 89 15.58 +/- 2.74 0.443% * 0.0895% (0.18 0.02 0.02) = 0.002% HB2 GLU- 50 - HN GLN 16 20.83 +/- 4.97 0.225% * 0.1481% (0.29 0.02 0.02) = 0.002% HG2 GLU- 64 - HN GLN 16 21.42 +/- 4.63 0.097% * 0.2758% (0.54 0.02 0.02) = 0.001% HG2 MET 126 - HN GLU- 12 29.64 +/- 9.27 0.055% * 0.4539% (0.89 0.02 0.02) = 0.001% HG2 GLU- 64 - HN ASN 89 21.01 +/- 6.29 0.180% * 0.1356% (0.27 0.02 0.02) = 0.001% HG2 GLU- 64 - HN GLU- 12 25.47 +/- 5.14 0.045% * 0.4818% (0.95 0.02 0.02) = 0.001% HB VAL 99 - HN GLN 16 17.53 +/- 2.65 0.171% * 0.1262% (0.25 0.02 0.02) = 0.001% HG3 MET 126 - HN GLU- 12 29.20 +/- 9.52 0.057% * 0.3758% (0.74 0.02 0.02) = 0.001% HB2 ASP- 82 - HN GLN 16 16.25 +/- 5.43 0.304% * 0.0702% (0.14 0.02 0.02) = 0.001% HB VAL 99 - HN GLU- 12 21.73 +/- 3.17 0.089% * 0.2205% (0.43 0.02 0.02) = 0.001% HB2 GLU- 50 - HN GLU- 12 24.27 +/- 5.06 0.075% * 0.2587% (0.51 0.02 0.02) = 0.001% HG3 GLU- 64 - HN GLN 16 21.37 +/- 4.55 0.088% * 0.2078% (0.41 0.02 0.02) = 0.001% HB3 GLU- 75 - HN GLN 16 15.10 +/- 5.57 0.345% * 0.0498% (0.10 0.02 0.02) = 0.001% HG3 GLU- 64 - HN ASN 89 20.98 +/- 6.14 0.158% * 0.1021% (0.20 0.02 0.02) = 0.001% HG3 GLU- 64 - HN GLU- 12 25.51 +/- 4.90 0.044% * 0.3629% (0.72 0.02 0.02) = 0.001% HG2 MET 126 - HN GLN 16 27.26 +/- 8.15 0.061% * 0.2598% (0.51 0.02 0.02) = 0.001% HB2 ASP- 82 - HN ASN 89 13.65 +/- 3.24 0.422% * 0.0345% (0.07 0.02 0.02) = 0.001% HA1 GLY 58 - HN GLN 16 20.90 +/- 4.50 0.143% * 0.0983% (0.19 0.02 0.02) = 0.001% HB2 ASP- 82 - HN GLU- 12 19.66 +/- 5.06 0.112% * 0.1226% (0.24 0.02 0.02) = 0.001% HG3 MET 126 - HN GLN 16 26.80 +/- 8.22 0.063% * 0.2151% (0.42 0.02 0.02) = 0.001% HB3 GLU- 75 - HN GLU- 12 19.37 +/- 5.37 0.153% * 0.0871% (0.17 0.02 0.02) = 0.001% HB3 PRO 52 - HN ASN 89 25.33 +/- 7.48 0.381% * 0.0308% (0.06 0.02 0.02) = 0.001% HB3 GLU- 75 - HN ASN 89 14.74 +/- 5.45 0.454% * 0.0245% (0.05 0.02 0.02) = 0.001% HB3 PRO 52 - HN GLN 16 24.03 +/- 6.12 0.176% * 0.0627% (0.12 0.02 0.02) = 0.001% HB VAL 99 - HN ASN 89 18.53 +/- 3.08 0.166% * 0.0620% (0.12 0.02 0.02) = 0.000% HA1 GLY 58 - HN GLU- 12 24.42 +/- 4.16 0.057% * 0.1716% (0.34 0.02 0.02) = 0.000% HG3 GLU- 109 - HN GLU- 12 26.62 +/- 8.66 0.078% * 0.1226% (0.24 0.02 0.02) = 0.000% HB3 PRO 52 - HN GLU- 12 26.85 +/- 6.92 0.072% * 0.1095% (0.22 0.02 0.02) = 0.000% HB2 GLU- 50 - HN ASN 89 22.40 +/- 4.82 0.108% * 0.0728% (0.14 0.02 0.02) = 0.000% HG2 MET 126 - HN ASN 89 26.59 +/- 6.64 0.050% * 0.1278% (0.25 0.02 0.02) = 0.000% HG3 MET 126 - HN ASN 89 26.28 +/- 6.99 0.059% * 0.1058% (0.21 0.02 0.02) = 0.000% HG3 GLU- 109 - HN GLN 16 23.47 +/- 7.04 0.072% * 0.0702% (0.14 0.02 0.02) = 0.000% HB3 PRO 104 - HN GLU- 12 31.04 +/- 4.36 0.024% * 0.2022% (0.40 0.02 0.02) = 0.000% HG3 GLN 102 - HN GLU- 12 29.67 +/- 3.01 0.028% * 0.1677% (0.33 0.02 0.02) = 0.000% HG3 GLN 102 - HN GLN 16 25.52 +/- 3.20 0.048% * 0.0960% (0.19 0.02 0.02) = 0.000% HB3 PRO 104 - HN GLN 16 27.06 +/- 4.29 0.035% * 0.1157% (0.23 0.02 0.02) = 0.000% HG3 GLU- 109 - HN ASN 89 23.46 +/- 7.20 0.114% * 0.0345% (0.07 0.02 0.02) = 0.000% HG3 GLN 102 - HN ASN 89 24.81 +/- 4.70 0.082% * 0.0472% (0.09 0.02 0.02) = 0.000% HA1 GLY 58 - HN ASN 89 22.14 +/- 3.66 0.079% * 0.0483% (0.10 0.02 0.02) = 0.000% HG2 GLN 102 - HN GLU- 12 29.24 +/- 3.05 0.030% * 0.1095% (0.22 0.02 0.02) = 0.000% HG2 GLN 102 - HN GLN 16 25.15 +/- 3.08 0.051% * 0.0627% (0.12 0.02 0.02) = 0.000% HB3 PRO 104 - HN ASN 89 26.59 +/- 5.03 0.052% * 0.0569% (0.11 0.02 0.02) = 0.000% HG2 GLN 102 - HN ASN 89 24.67 +/- 4.61 0.091% * 0.0308% (0.06 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 614 (7.71, 8.24, 120.21 ppm): 6 chemical-shift based assignments, quality = 0.992, support = 0.747, residual support = 0.745: HN VAL 13 - HN GLU- 12 3.57 +/- 0.80 63.646% * 97.0979% (1.00 0.75 0.75) = 99.571% kept HN VAL 13 - HN GLN 16 6.60 +/- 1.76 20.201% * 1.0086% (0.39 0.02 0.49) = 0.328% kept HN VAL 13 - HN ASN 89 15.01 +/- 7.60 6.767% * 0.3950% (0.15 0.02 0.02) = 0.043% HN ALA 42 - HN GLN 16 15.19 +/- 3.80 6.717% * 0.3785% (0.15 0.02 0.02) = 0.041% HN ALA 42 - HN GLU- 12 18.92 +/- 3.83 0.758% * 0.9718% (0.37 0.02 0.02) = 0.012% HN ALA 42 - HN ASN 89 15.18 +/- 5.11 1.911% * 0.1482% (0.06 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 617 (4.75, 8.48, 120.06 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 618 (8.25, 8.48, 120.06 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 619 (7.97, 7.96, 120.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 620 (0.89, 7.96, 120.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 621 (7.75, 7.96, 120.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 622 (1.14, 7.96, 120.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 623 (0.70, 7.96, 120.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 625 (8.06, 8.26, 120.16 ppm): 12 chemical-shift based assignments, quality = 0.833, support = 1.87, residual support = 6.33: * HN ASN 15 - HN GLN 16 3.20 +/- 0.97 52.514% * 68.8849% (0.88 1.99 7.12) = 84.889% kept HN ASN 15 - HN GLU- 12 5.88 +/- 1.53 23.170% * 27.2699% (0.57 1.22 1.94) = 14.827% kept HN MET 118 - HN GLN 16 16.56 +/- 9.15 7.616% * 0.7171% (0.91 0.02 0.02) = 0.128% kept HN MET 118 - HN GLU- 12 19.18 +/-10.98 4.895% * 0.4606% (0.59 0.02 0.02) = 0.053% HN MET 118 - HN ASN 89 19.02 +/- 7.38 2.320% * 0.5615% (0.71 0.02 0.02) = 0.031% HN ASN 15 - HN ASN 89 14.38 +/- 5.57 2.132% * 0.5431% (0.69 0.02 0.02) = 0.027% HN CYS 121 - HN GLN 16 16.29 +/- 7.44 2.030% * 0.3222% (0.41 0.02 0.02) = 0.015% HN LYS+ 110 - HN GLU- 12 25.69 +/- 8.25 2.183% * 0.2070% (0.26 0.02 0.02) = 0.011% HN CYS 121 - HN ASN 89 17.05 +/- 5.65 1.103% * 0.2523% (0.32 0.02 0.02) = 0.007% HN LYS+ 110 - HN GLN 16 22.48 +/- 6.78 0.598% * 0.3222% (0.41 0.02 0.02) = 0.005% HN CYS 121 - HN GLU- 12 19.77 +/- 7.77 0.919% * 0.2070% (0.26 0.02 0.02) = 0.004% HN LYS+ 110 - HN ASN 89 22.58 +/- 6.94 0.519% * 0.2523% (0.32 0.02 0.02) = 0.003% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 626 (0.95, 8.74, 120.07 ppm): 11 chemical-shift based assignments, quality = 0.772, support = 4.82, residual support = 40.0: * QG2 VAL 62 - HN VAL 62 2.10 +/- 0.47 78.749% * 87.9010% (0.77 4.84 40.31) = 99.332% kept QG2 VAL 99 - HN VAL 62 10.03 +/- 2.90 4.347% * 9.9700% (0.57 0.75 0.02) = 0.622% kept QD1 LEU 17 - HN VAL 62 14.33 +/- 3.88 3.999% * 0.2659% (0.57 0.02 0.02) = 0.015% HG3 LYS+ 110 - HN VAL 62 17.14 +/- 6.98 6.184% * 0.1249% (0.27 0.02 0.02) = 0.011% QG2 ILE 29 - HN VAL 62 10.01 +/- 2.51 1.228% * 0.3629% (0.77 0.02 0.02) = 0.006% QG2 VAL 80 - HN VAL 62 13.29 +/- 5.29 2.925% * 0.0913% (0.19 0.02 0.02) = 0.004% QG2 VAL 73 - HN VAL 62 14.45 +/- 3.50 0.576% * 0.3653% (0.78 0.02 0.02) = 0.003% QG2 VAL 105 - HN VAL 62 14.10 +/- 3.27 0.663% * 0.2515% (0.54 0.02 0.02) = 0.002% QG1 VAL 105 - HN VAL 62 14.78 +/- 3.42 0.555% * 0.2798% (0.60 0.02 0.02) = 0.002% HB2 ARG+ 84 - HN VAL 62 18.35 +/- 4.59 0.427% * 0.2369% (0.51 0.02 0.02) = 0.001% HG12 ILE 68 - HN VAL 62 15.49 +/- 2.29 0.347% * 0.1505% (0.32 0.02 0.02) = 0.001% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 627 (8.74, 8.74, 120.07 ppm): 1 diagonal assignment: * HN VAL 62 - HN VAL 62 (0.51) kept Peak 628 (4.35, 8.74, 120.07 ppm): 6 chemical-shift based assignments, quality = 0.534, support = 5.35, residual support = 30.3: * HB THR 61 - HN VAL 62 2.53 +/- 0.59 75.236% * 87.0810% (0.54 5.40 30.70) = 98.723% kept HA LYS+ 60 - HN VAL 62 6.62 +/- 0.36 6.718% * 12.0572% (0.32 1.25 0.45) = 1.220% kept HA TRP 51 - HN VAL 62 10.31 +/- 2.98 15.711% * 0.2105% (0.35 0.02 0.02) = 0.050% HA2 GLY 26 - HN VAL 62 16.15 +/- 2.87 0.496% * 0.3759% (0.63 0.02 0.02) = 0.003% HA SER 27 - HN VAL 62 17.28 +/- 3.10 0.992% * 0.1305% (0.22 0.02 0.02) = 0.002% HA ALA 37 - HN VAL 62 18.18 +/- 3.92 0.847% * 0.1449% (0.24 0.02 0.02) = 0.002% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 629 (2.05, 8.74, 120.07 ppm): 16 chemical-shift based assignments, quality = 0.274, support = 3.55, residual support = 38.0: * O HB VAL 62 - HN VAL 62 2.88 +/- 0.52 50.095% * 70.9569% (0.27 10.0 3.65 40.31) = 93.568% kept HG3 GLU- 64 - HN VAL 62 5.58 +/- 1.43 14.097% * 9.7288% (0.25 1.0 2.95 4.10) = 3.610% kept HG2 PRO 112 - HN VAL 62 12.92 +/- 5.86 4.476% * 10.4503% (0.53 1.0 1.48 1.78) = 1.231% kept HB2 GLU- 45 - HN VAL 62 7.80 +/- 3.82 8.742% * 4.3838% (0.77 1.0 0.43 9.59) = 1.009% kept HB3 GLU- 45 - HN VAL 62 7.78 +/- 3.81 7.393% * 1.9161% (0.38 1.0 0.38 9.59) = 0.373% kept HA1 GLY 58 - HN VAL 62 8.76 +/- 1.49 4.102% * 1.6858% (0.11 1.0 1.13 0.02) = 0.182% kept HB3 LYS+ 110 - HN VAL 62 16.70 +/- 6.42 2.471% * 0.1666% (0.63 1.0 0.02 0.02) = 0.011% HG3 PRO 86 - HN VAL 62 20.75 +/- 6.50 0.824% * 0.2008% (0.75 1.0 0.02 0.02) = 0.004% HB3 GLU- 75 - HN VAL 62 14.94 +/- 3.63 0.845% * 0.1447% (0.54 1.0 0.02 0.02) = 0.003% HB ILE 101 - HN VAL 62 12.01 +/- 4.14 1.979% * 0.0519% (0.19 1.0 0.02 0.02) = 0.003% HG2 PRO 116 - HN VAL 62 16.70 +/- 6.86 2.496% * 0.0282% (0.11 1.0 0.02 0.02) = 0.002% HB3 GLU- 54 - HN VAL 62 15.54 +/- 3.10 0.700% * 0.0933% (0.35 1.0 0.02 0.02) = 0.002% HB3 PRO 31 - HN VAL 62 17.16 +/- 3.44 0.650% * 0.0578% (0.22 1.0 0.02 0.02) = 0.001% HB3 GLU- 10 - HN VAL 62 24.38 +/- 5.70 0.253% * 0.0710% (0.27 1.0 0.02 0.02) = 0.000% HB3 GLU- 107 - HN VAL 62 18.05 +/- 5.29 0.445% * 0.0321% (0.12 1.0 0.02 0.02) = 0.000% HB3 PRO 35 - HN VAL 62 19.74 +/- 3.87 0.431% * 0.0321% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 630 (4.69, 8.74, 120.07 ppm): 8 chemical-shift based assignments, quality = 0.321, support = 3.79, residual support = 30.7: * O HA THR 61 - HN VAL 62 2.60 +/- 0.26 86.405% * 99.2048% (0.32 10.0 3.79 30.70) = 99.982% kept HA VAL 99 - HN VAL 62 12.59 +/- 4.10 6.621% * 0.1366% (0.44 1.0 0.02 0.02) = 0.011% HA ASN 89 - HN VAL 62 21.73 +/- 5.75 0.972% * 0.1932% (0.63 1.0 0.02 0.02) = 0.002% HA2 GLY 30 - HN VAL 62 13.68 +/- 3.96 3.032% * 0.0537% (0.17 1.0 0.02 0.02) = 0.002% HA GLN 16 - HN VAL 62 20.06 +/- 5.57 0.735% * 0.1752% (0.57 1.0 0.02 0.02) = 0.002% HA TYR 83 - HN VAL 62 17.31 +/- 3.58 0.538% * 0.1366% (0.44 1.0 0.02 0.02) = 0.001% HA THR 39 - HN VAL 62 14.08 +/- 3.04 0.962% * 0.0671% (0.22 1.0 0.02 0.02) = 0.001% HA LYS+ 120 - HN VAL 62 17.31 +/- 4.42 0.735% * 0.0327% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 631 (7.82, 8.74, 120.07 ppm): 3 chemical-shift based assignments, quality = 0.739, support = 6.4, residual support = 27.2: * T HN LYS+ 63 - HN VAL 62 2.72 +/- 0.31 97.571% * 99.2436% (0.74 10.00 6.41 27.19) = 99.988% kept T HN LYS+ 55 - HN VAL 62 13.11 +/- 2.81 1.623% * 0.7207% (0.54 10.00 0.02 0.02) = 0.012% HN ALA 93 - HN VAL 62 20.94 +/- 4.30 0.806% * 0.0358% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 632 (1.11, 8.74, 120.07 ppm): 5 chemical-shift based assignments, quality = 0.568, support = 5.03, residual support = 30.5: * QG2 THR 61 - HN VAL 62 3.44 +/- 0.52 79.848% * 93.8579% (0.57 5.06 30.70) = 99.356% kept QG2 THR 79 - HN VAL 62 15.03 +/- 4.72 8.153% * 5.7569% (0.74 0.24 0.02) = 0.622% kept HD3 LYS+ 111 - HN VAL 62 15.62 +/- 6.44 6.043% * 0.1577% (0.24 0.02 0.02) = 0.013% HG3 LYS+ 32 - HN VAL 62 15.98 +/- 3.73 4.232% * 0.1138% (0.17 0.02 0.02) = 0.006% QG2 THR 95 - HN VAL 62 15.40 +/- 2.88 1.723% * 0.1138% (0.17 0.02 0.02) = 0.003% Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 633 (3.43, 8.74, 120.07 ppm): 4 chemical-shift based assignments, quality = 0.627, support = 4.23, residual support = 40.1: * O HA VAL 62 - HN VAL 62 2.77 +/- 0.11 78.491% * 96.1686% (0.63 10.0 4.26 40.31) = 99.164% kept HA ILE 48 - HN VAL 62 6.72 +/- 3.24 16.915% * 3.7533% (0.78 1.0 0.63 19.59) = 0.834% kept HA VAL 40 - HN VAL 62 12.07 +/- 3.55 3.300% * 0.0410% (0.27 1.0 0.02 0.02) = 0.002% HA VAL 80 - HN VAL 62 15.93 +/- 5.00 1.294% * 0.0371% (0.24 1.0 0.02 0.02) = 0.001% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 634 (8.42, 8.43, 120.11 ppm): 1 diagonal assignment: * HN HIS+ 14 - HN HIS+ 14 (0.71) kept Peak 635 (8.02, 8.43, 120.11 ppm): 3 chemical-shift based assignments, quality = 0.661, support = 0.02, residual support = 0.02: HN SER 27 - HN HIS+ 14 22.56 +/- 2.15 38.753% * 40.4213% (0.71 0.02 0.02) = 44.934% kept HN LYS+ 111 - HN HIS+ 14 23.90 +/- 7.64 35.099% * 40.4213% (0.71 0.02 0.02) = 40.697% kept HN MET 126 - HN HIS+ 14 27.97 +/- 8.42 26.148% * 19.1574% (0.34 0.02 0.02) = 14.369% kept Distance limit 5.50 A violated in 19 structures by 12.29 A, eliminated. Peak unassigned. Peak 636 (2.76, 8.43, 120.11 ppm): 4 chemical-shift based assignments, quality = 0.473, support = 0.02, residual support = 0.02: HE3 LYS+ 20 - HN HIS+ 14 16.78 +/- 1.48 32.542% * 27.2490% (0.43 0.02 0.02) = 37.788% kept HA1 GLY 58 - HN HIS+ 14 23.31 +/- 4.30 15.326% * 47.6950% (0.76 0.02 0.02) = 31.149% kept HB2 ASN 119 - HN HIS+ 14 17.01 +/- 9.24 37.035% * 15.9855% (0.25 0.02 0.02) = 25.228% kept HB3 ASP- 115 - HN HIS+ 14 20.61 +/- 7.27 15.097% * 9.0704% (0.14 0.02 0.02) = 5.835% kept Reference assignment not found: HB3 ASN 15 - HN HIS+ 14 Distance limit 5.50 A violated in 18 structures by 5.97 A, eliminated. Peak unassigned. Peak 637 (2.79, 8.28, 120.11 ppm): 18 chemical-shift based assignments, quality = 0.25, support = 2.65, residual support = 5.26: * O HB3 ASN 89 - HN ASN 89 3.61 +/- 0.32 52.261% * 93.0603% (0.24 10.0 2.68 5.28) = 98.703% kept HB2 ASN 119 - HN GLN 16 15.08 +/- 9.08 12.653% * 4.7519% (0.67 1.0 0.37 3.53) = 1.220% kept HE3 LYS+ 32 - HN ASN 89 15.84 +/- 5.41 4.123% * 0.2113% (0.56 1.0 0.02 0.02) = 0.018% HE3 LYS+ 32 - HN GLN 16 10.50 +/- 2.70 4.983% * 0.1530% (0.40 1.0 0.02 0.02) = 0.015% HB2 ASN 119 - HN GLU- 12 18.19 +/- 9.78 9.557% * 0.0530% (0.14 1.0 0.02 0.02) = 0.010% HB2 ASN 119 - HN ASN 89 18.30 +/- 6.30 1.141% * 0.3530% (0.93 1.0 0.02 0.02) = 0.008% HB3 ASN 89 - HN GLN 16 13.99 +/- 5.25 3.756% * 0.0674% (0.18 1.0 0.02 0.02) = 0.005% HE3 LYS+ 111 - HN ASN 89 22.28 +/- 7.04 1.566% * 0.1401% (0.37 1.0 0.02 0.02) = 0.004% HA1 GLY 58 - HN GLN 16 20.90 +/- 4.50 0.786% * 0.2386% (0.63 1.0 0.02 0.02) = 0.004% HA2 GLY 58 - HN GLN 16 21.00 +/- 5.07 1.013% * 0.1640% (0.43 1.0 0.02 0.02) = 0.003% HA1 GLY 58 - HN ASN 89 22.14 +/- 3.66 0.321% * 0.3295% (0.87 1.0 0.02 0.02) = 0.002% HE3 LYS+ 32 - HN GLU- 12 13.98 +/- 4.17 2.881% * 0.0317% (0.08 1.0 0.02 0.02) = 0.002% HA2 GLY 58 - HN ASN 89 22.11 +/- 3.82 0.358% * 0.2264% (0.60 1.0 0.02 0.02) = 0.002% HE3 LYS+ 111 - HN GLN 16 22.86 +/- 6.02 0.567% * 0.1015% (0.27 1.0 0.02 0.02) = 0.001% HE3 LYS+ 111 - HN GLU- 12 26.01 +/- 8.12 1.547% * 0.0210% (0.06 1.0 0.02 0.02) = 0.001% HB3 ASN 89 - HN GLU- 12 16.15 +/- 7.10 1.953% * 0.0140% (0.04 1.0 0.02 0.02) = 0.001% HA1 GLY 58 - HN GLU- 12 24.42 +/- 4.16 0.255% * 0.0494% (0.13 1.0 0.02 0.02) = 0.000% HA2 GLY 58 - HN GLU- 12 24.51 +/- 4.81 0.279% * 0.0340% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 639 (8.41, 8.42, 119.97 ppm): 1 diagonal assignment: * HN HIS+ 14 - HN HIS+ 14 (0.75) kept Peak 640 (1.79, 8.42, 119.97 ppm): 11 chemical-shift based assignments, quality = 0.638, support = 0.02, residual support = 0.02: HB3 GLU- 18 - HN HIS+ 14 10.01 +/- 2.21 28.442% * 7.8794% (0.50 0.02 0.02) = 27.754% kept HG2 PRO 31 - HN HIS+ 14 15.18 +/- 3.74 12.931% * 14.1671% (0.89 0.02 0.02) = 22.686% kept HB3 ARG+ 84 - HN HIS+ 14 17.28 +/- 6.18 13.773% * 9.0837% (0.57 0.02 0.02) = 15.494% kept HG3 LYS+ 63 - HN HIS+ 14 24.47 +/- 6.42 3.457% * 13.8250% (0.87 0.02 0.02) = 5.919% kept HB3 LYS+ 63 - HN HIS+ 14 24.43 +/- 6.05 3.042% * 14.1671% (0.89 0.02 0.02) = 5.336% kept HG3 ARG+ 53 - HN HIS+ 14 24.09 +/- 5.43 3.343% * 11.9922% (0.75 0.02 0.02) = 4.965% kept HB3 LYS+ 108 - HN HIS+ 14 26.54 +/- 6.52 2.804% * 14.1671% (0.89 0.02 0.02) = 4.919% kept HD3 LYS+ 117 - HN HIS+ 14 19.80 +/- 9.87 16.148% * 2.3108% (0.15 0.02 0.02) = 4.621% kept HD3 LYS+ 72 - HN HIS+ 14 22.65 +/- 7.73 8.500% * 4.1640% (0.26 0.02 0.02) = 4.383% kept HB2 GLU- 109 - HN HIS+ 14 25.90 +/- 7.67 3.954% * 5.6208% (0.35 0.02 0.02) = 2.752% kept HG3 LYS+ 108 - HN HIS+ 14 26.35 +/- 6.88 3.608% * 2.6228% (0.16 0.02 0.02) = 1.172% kept Distance limit 4.68 A violated in 18 structures by 3.67 A, eliminated. Peak unassigned. Peak 641 (4.39, 8.42, 119.97 ppm): 16 chemical-shift based assignments, quality = 0.322, support = 0.997, residual support = 0.991: * O HA HIS+ 14 - HN HIS+ 14 2.44 +/- 0.26 81.359% * 93.4691% (0.32 10.0 1.00 0.99) = 99.701% kept HA ALA 91 - HN HIS+ 14 12.74 +/- 5.55 9.465% * 2.0708% (0.82 1.0 0.09 0.02) = 0.257% kept HA PRO 112 - HN HIS+ 14 22.13 +/- 7.83 2.935% * 0.3545% (0.61 1.0 0.02 0.02) = 0.014% HA SER 88 - HN HIS+ 14 15.95 +/- 6.75 1.285% * 0.5184% (0.89 1.0 0.02 0.26) = 0.009% HA THR 95 - HN HIS+ 14 13.47 +/- 1.91 0.625% * 0.5059% (0.87 1.0 0.02 0.02) = 0.004% HA ALA 37 - HN HIS+ 14 15.82 +/- 4.09 0.826% * 0.3324% (0.57 1.0 0.02 0.02) = 0.004% HA PRO 86 - HN HIS+ 14 17.74 +/- 6.12 0.798% * 0.2668% (0.46 1.0 0.02 0.02) = 0.003% HA LYS+ 60 - HN HIS+ 14 24.21 +/- 6.17 0.739% * 0.2668% (0.46 1.0 0.02 0.02) = 0.003% HA PRO 116 - HN HIS+ 14 20.21 +/- 8.22 0.495% * 0.3103% (0.53 1.0 0.02 0.02) = 0.002% HA ASN 57 - HN HIS+ 14 25.22 +/- 4.99 0.177% * 0.5184% (0.89 1.0 0.02 0.02) = 0.001% HB THR 61 - HN HIS+ 14 23.69 +/- 5.10 0.471% * 0.1367% (0.23 1.0 0.02 0.02) = 0.001% HA SER 27 - HN HIS+ 14 22.07 +/- 2.10 0.137% * 0.3545% (0.61 1.0 0.02 0.02) = 0.001% HA TRP 51 - HN HIS+ 14 23.37 +/- 5.48 0.196% * 0.2457% (0.42 1.0 0.02 0.02) = 0.001% HA LYS+ 66 - HN HIS+ 14 20.52 +/- 5.43 0.321% * 0.0960% (0.16 1.0 0.02 0.02) = 0.000% HA PRO 104 - HN HIS+ 14 29.79 +/- 3.77 0.053% * 0.4578% (0.79 1.0 0.02 0.02) = 0.000% HA2 GLY 26 - HN HIS+ 14 23.06 +/- 2.65 0.119% * 0.0960% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 642 (4.79, 8.42, 119.97 ppm): 3 chemical-shift based assignments, quality = 0.786, support = 2.48, residual support = 4.77: * HA ASN 15 - HN HIS+ 14 4.48 +/- 0.33 91.821% * 99.1663% (0.79 2.48 4.77) = 99.977% kept HB THR 39 - HN HIS+ 14 16.78 +/- 3.97 7.415% * 0.2134% (0.21 0.02 0.02) = 0.017% HA LEU 23 - HN HIS+ 14 23.09 +/- 1.93 0.764% * 0.6202% (0.61 0.02 0.02) = 0.005% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 643 (4.69, 8.42, 119.97 ppm): 7 chemical-shift based assignments, quality = 0.776, support = 0.394, residual support = 0.308: HA GLN 16 - HN HIS+ 14 6.67 +/- 0.85 51.556% * 54.0465% (0.82 0.40 0.37) = 81.622% kept HA ASN 89 - HN HIS+ 14 15.10 +/- 6.78 15.166% * 38.3467% (0.61 0.38 0.02) = 17.036% kept HA TYR 83 - HN HIS+ 14 17.22 +/- 5.12 10.668% * 1.2735% (0.39 0.02 0.02) = 0.398% kept HA THR 61 - HN HIS+ 14 23.49 +/- 5.58 6.308% * 1.7538% (0.53 0.02 0.02) = 0.324% kept HA2 GLY 30 - HN HIS+ 14 15.45 +/- 3.26 7.769% * 1.0566% (0.32 0.02 0.02) = 0.240% kept HA THR 39 - HN HIS+ 14 17.04 +/- 3.60 6.388% * 1.2735% (0.39 0.02 0.02) = 0.238% kept HA VAL 99 - HN HIS+ 14 21.10 +/- 2.61 2.145% * 2.2494% (0.68 0.02 0.02) = 0.141% kept Distance limit 5.37 A violated in 5 structures by 1.08 A, kept. Not enough total support, support cutoff is 0.48 Peak unassigned. Peak 644 (4.21, 8.42, 119.97 ppm): 10 chemical-shift based assignments, quality = 0.864, support = 0.685, residual support = 0.807: HA GLU- 12 - HN HIS+ 14 4.36 +/- 1.33 58.743% * 88.4005% (0.87 0.69 0.81) = 99.154% kept HA GLU- 18 - HN HIS+ 14 9.34 +/- 1.64 11.761% * 1.3487% (0.46 0.02 0.02) = 0.303% kept HA GLU- 10 - HN HIS+ 14 7.91 +/- 1.44 15.773% * 0.6169% (0.21 0.02 0.02) = 0.186% kept HA ASP- 82 - HN HIS+ 14 18.46 +/- 5.61 2.582% * 2.5578% (0.87 0.02 0.02) = 0.126% kept HA ALA 42 - HN HIS+ 14 18.21 +/- 4.57 4.912% * 1.0399% (0.35 0.02 0.02) = 0.098% HA GLU- 109 - HN HIS+ 14 25.60 +/- 7.29 1.123% * 1.7925% (0.61 0.02 0.02) = 0.038% HB3 SER 49 - HN HIS+ 14 23.42 +/- 4.60 1.020% * 1.7677% (0.60 0.02 0.02) = 0.034% HA SER 49 - HN HIS+ 14 22.57 +/- 4.40 1.083% * 1.2423% (0.42 0.02 0.02) = 0.026% HA GLU- 54 - HN HIS+ 14 25.98 +/- 6.77 2.020% * 0.6169% (0.21 0.02 0.02) = 0.024% HA LYS+ 108 - HN HIS+ 14 26.55 +/- 6.79 0.985% * 0.6169% (0.21 0.02 0.02) = 0.012% Reference assignment not found: HB3 HIS+ 14 - HN HIS+ 14 Distance limit 5.11 A violated in 0 structures by 0.24 A, kept. Peak 645 (3.83, 8.42, 119.97 ppm): 7 chemical-shift based assignments, quality = 0.551, support = 0.312, residual support = 0.1: HB3 SER 88 - HN HIS+ 14 16.29 +/- 6.78 14.939% * 31.3873% (0.13 0.76 0.26) = 33.386% kept HD3 PRO 116 - HN HIS+ 14 19.96 +/- 9.15 12.850% * 27.8317% (0.79 0.11 0.02) = 25.464% kept HA LYS+ 117 - HN HIS+ 14 19.67 +/- 9.40 11.776% * 26.6115% (0.72 0.11 0.02) = 22.311% kept HA2 GLY 92 - HN HIS+ 14 11.65 +/- 4.78 28.425% * 5.8759% (0.91 0.02 0.02) = 11.892% kept HD3 PRO 86 - HN HIS+ 14 17.49 +/- 6.17 13.362% * 4.6530% (0.72 0.02 0.02) = 4.427% kept HB3 SER 41 - HN HIS+ 14 19.65 +/- 4.35 10.888% * 2.2851% (0.35 0.02 0.02) = 1.771% kept HD3 PRO 112 - HN HIS+ 14 22.19 +/- 6.89 7.760% * 1.3555% (0.21 0.02 0.02) = 0.749% kept Reference assignment not found: HA VAL 13 - HN HIS+ 14 Distance limit 5.50 A violated in 12 structures by 3.60 A, kept. Not enough total support, support cutoff is 0.48 Peak unassigned. Peak 646 (8.12, 8.42, 119.97 ppm): 4 chemical-shift based assignments, quality = 0.722, support = 0.02, residual support = 0.15: HN SER 88 - HN HIS+ 14 16.37 +/- 6.55 35.576% * 38.4321% (0.79 0.02 0.26) = 54.428% kept HN GLY 26 - HN HIS+ 14 24.28 +/- 2.09 16.563% * 44.4043% (0.91 0.02 0.02) = 29.277% kept HN SER 77 - HN HIS+ 14 18.96 +/- 5.82 22.598% * 9.1056% (0.19 0.02 0.02) = 8.191% kept HN VAL 122 - HN HIS+ 14 19.70 +/- 6.90 25.262% * 8.0580% (0.16 0.02 0.02) = 8.103% kept Distance limit 5.07 A violated in 20 structures by 7.52 A, eliminated. Peak unassigned. Peak 649 (8.06, 8.06, 119.92 ppm): 2 diagonal assignments: * HN ASN 15 - HN ASN 15 (0.99) kept HN MET 118 - HN MET 118 (0.95) kept Peak 654 (8.14, 8.14, 119.93 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 655 (0.92, 8.14, 119.93 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 656 (0.89, 8.59, 119.88 ppm): 9 chemical-shift based assignments, quality = 0.978, support = 4.02, residual support = 30.6: * QG1 VAL 80 - HN VAL 80 2.59 +/- 0.53 56.924% * 96.0690% (0.98 4.04 30.83) = 99.369% kept QG2 VAL 40 - HN VAL 80 11.33 +/- 5.20 13.307% * 1.9348% (0.82 0.10 0.02) = 0.468% kept QD1 LEU 67 - HN VAL 80 8.90 +/- 2.41 10.016% * 0.3265% (0.67 0.02 0.02) = 0.059% HG3 LYS+ 117 - HN VAL 80 17.20 +/- 5.61 10.602% * 0.2883% (0.59 0.02 0.02) = 0.056% QG2 VAL 87 - HN VAL 80 11.93 +/- 3.10 3.215% * 0.3970% (0.82 0.02 0.02) = 0.023% QG1 VAL 47 - HN VAL 80 12.80 +/- 4.81 2.262% * 0.3632% (0.75 0.02 0.02) = 0.015% QD1 LEU 90 - HN VAL 80 12.32 +/- 4.75 2.367% * 0.1058% (0.22 0.02 0.02) = 0.005% QG2 VAL 125 - HN VAL 80 14.89 +/- 2.74 0.527% * 0.3970% (0.82 0.02 0.02) = 0.004% QG2 ILE 100 - HN VAL 80 15.66 +/- 4.40 0.781% * 0.1185% (0.24 0.02 0.02) = 0.002% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 657 (8.58, 8.59, 119.88 ppm): 1 diagonal assignment: * HN VAL 80 - HN VAL 80 (0.93) kept Peak 658 (5.35, 8.59, 119.88 ppm): 1 chemical-shift based assignment, quality = 0.439, support = 3.15, residual support = 19.3: O HA THR 79 - HN VAL 80 2.53 +/- 0.21 100.000% *100.0000% (0.44 10.0 3.15 19.26) = 100.000% kept Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 659 (2.25, 8.59, 119.88 ppm): 19 chemical-shift based assignments, quality = 0.477, support = 4.49, residual support = 30.8: * O HB VAL 80 - HN VAL 80 2.89 +/- 0.57 66.084% * 97.8677% (0.48 10.0 4.49 30.83) = 99.947% kept HB3 LYS+ 117 - HN VAL 80 17.33 +/- 5.75 7.743% * 0.0827% (0.40 1.0 0.02 0.02) = 0.010% HG3 GLU- 75 - HN VAL 80 9.87 +/- 2.48 5.437% * 0.0827% (0.40 1.0 0.02 0.02) = 0.007% HG2 GLU- 64 - HN VAL 80 15.62 +/- 6.07 2.390% * 0.1286% (0.63 1.0 0.02 0.02) = 0.005% HB3 PRO 35 - HN VAL 80 17.09 +/- 6.13 1.624% * 0.1839% (0.90 1.0 0.02 0.02) = 0.005% HG3 GLU- 54 - HN VAL 80 19.84 +/- 8.20 1.560% * 0.1679% (0.82 1.0 0.02 0.02) = 0.004% HG3 GLU- 64 - HN VAL 80 15.37 +/- 6.21 3.514% * 0.0667% (0.33 1.0 0.02 0.02) = 0.004% HB3 ASN 15 - HN VAL 80 17.41 +/- 5.92 1.090% * 0.1902% (0.93 1.0 0.02 0.02) = 0.003% HG2 GLU- 56 - HN VAL 80 18.76 +/- 7.53 1.062% * 0.1744% (0.85 1.0 0.02 0.02) = 0.003% HG3 GLU- 56 - HN VAL 80 18.57 +/- 7.77 1.200% * 0.1537% (0.75 1.0 0.02 0.02) = 0.003% HG2 PRO 112 - HN VAL 80 14.86 +/- 3.69 0.695% * 0.1989% (0.97 1.0 0.02 0.02) = 0.002% HG3 GLU- 107 - HN VAL 80 22.48 +/- 5.73 0.600% * 0.1803% (0.88 1.0 0.02 0.02) = 0.002% HA1 GLY 58 - HN VAL 80 16.04 +/- 6.24 1.093% * 0.0874% (0.43 1.0 0.02 0.02) = 0.001% HG3 GLU- 18 - HN VAL 80 15.27 +/- 5.22 3.028% * 0.0310% (0.15 1.0 0.02 0.02) = 0.001% HG3 GLU- 10 - HN VAL 80 20.74 +/- 5.23 0.407% * 0.1679% (0.82 1.0 0.02 0.02) = 0.001% HB3 PRO 52 - HN VAL 80 19.07 +/- 6.70 0.863% * 0.0686% (0.33 1.0 0.02 0.02) = 0.001% HB3 PRO 112 - HN VAL 80 15.60 +/- 3.74 0.607% * 0.0606% (0.30 1.0 0.02 0.02) = 0.001% HG3 GLU- 109 - HN VAL 80 20.58 +/- 5.52 0.432% * 0.0621% (0.30 1.0 0.02 0.02) = 0.000% HG3 GLN 102 - HN VAL 80 19.88 +/- 5.46 0.572% * 0.0448% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 660 (4.49, 8.59, 119.88 ppm): 8 chemical-shift based assignments, quality = 0.784, support = 4.2, residual support = 19.2: HB THR 79 - HN VAL 80 3.77 +/- 0.33 70.226% * 97.5787% (0.78 4.21 19.26) = 99.857% kept HA SER 77 - HN VAL 80 8.74 +/- 1.03 7.816% * 0.5780% (0.98 0.02 0.02) = 0.066% HB THR 46 - HN VAL 80 14.54 +/- 6.03 10.843% * 0.1445% (0.24 0.02 0.02) = 0.023% HA LYS+ 32 - HN VAL 80 15.82 +/- 4.72 3.060% * 0.4207% (0.71 0.02 0.02) = 0.019% HA CYS 123 - HN VAL 80 15.33 +/- 3.60 2.167% * 0.5780% (0.98 0.02 0.02) = 0.018% HA ILE 100 - HN VAL 80 17.52 +/- 4.81 3.350% * 0.1976% (0.33 0.02 0.02) = 0.010% HA GLN 102 - HN VAL 80 19.82 +/- 5.62 2.008% * 0.1976% (0.33 0.02 0.02) = 0.006% HA MET 126 - HN VAL 80 21.97 +/- 3.99 0.530% * 0.3048% (0.52 0.02 0.02) = 0.002% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 661 (3.43, 8.59, 119.88 ppm): 4 chemical-shift based assignments, quality = 0.334, support = 4.48, residual support = 30.8: O HA VAL 80 - HN VAL 80 2.76 +/- 0.07 77.952% * 98.9371% (0.33 10.0 4.49 30.83) = 99.856% kept HA VAL 40 - HN VAL 80 12.59 +/- 6.00 19.848% * 0.5306% (0.37 1.0 0.10 0.02) = 0.136% kept HA VAL 62 - HN VAL 80 16.33 +/- 6.26 1.359% * 0.2423% (0.82 1.0 0.02 0.02) = 0.004% HA ILE 48 - HN VAL 80 16.71 +/- 5.20 0.841% * 0.2900% (0.98 1.0 0.02 0.02) = 0.003% Reference assignment not found: HB THR 79 - HN VAL 80 Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 662 (1.09, 8.59, 119.88 ppm): 3 chemical-shift based assignments, quality = 0.712, support = 4.65, residual support = 19.3: * QG2 THR 79 - HN VAL 80 2.86 +/- 0.73 91.933% * 99.4174% (0.71 4.65 19.26) = 99.977% kept QG2 THR 95 - HN VAL 80 13.26 +/- 3.31 3.417% * 0.4917% (0.82 0.02 0.02) = 0.018% QG2 THR 61 - HN VAL 80 14.17 +/- 4.82 4.650% * 0.0908% (0.15 0.02 0.02) = 0.005% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 663 (8.24, 8.59, 119.88 ppm): 11 chemical-shift based assignments, quality = 0.961, support = 6.18, residual support = 28.2: * T HN LYS+ 81 - HN VAL 80 2.69 +/- 0.18 85.864% * 98.7274% (0.96 10.00 6.18 28.17) = 99.988% kept HN LEU 67 - HN VAL 80 11.07 +/- 2.50 2.251% * 0.0987% (0.96 1.00 0.02 0.02) = 0.003% T HN THR 106 - HN VAL 80 22.26 +/- 5.77 0.299% * 0.7314% (0.71 10.00 0.02 0.02) = 0.003% HN GLY 58 - HN VAL 80 16.32 +/- 7.06 2.018% * 0.0930% (0.90 1.00 0.02 0.02) = 0.002% HN VAL 94 - HN VAL 80 15.20 +/- 5.76 4.547% * 0.0280% (0.27 1.00 0.02 0.02) = 0.002% HN ASP- 115 - HN VAL 80 17.02 +/- 5.35 1.369% * 0.0652% (0.63 1.00 0.02 0.02) = 0.001% HN SER 49 - HN VAL 80 15.94 +/- 4.65 0.882% * 0.0807% (0.78 1.00 0.02 0.02) = 0.001% HN GLN 16 - HN VAL 80 16.70 +/- 5.97 1.723% * 0.0344% (0.33 1.00 0.02 0.02) = 0.001% HN GLU- 12 - HN VAL 80 20.62 +/- 5.22 0.443% * 0.1007% (0.98 1.00 0.02 0.02) = 0.001% HN VAL 105 - HN VAL 80 21.59 +/- 5.59 0.300% * 0.0251% (0.24 1.00 0.02 0.02) = 0.000% HN ALA 11 - HN VAL 80 20.77 +/- 4.83 0.303% * 0.0155% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 664 (8.79, 8.80, 119.98 ppm): 1 diagonal assignment: * HN SER 69 - HN SER 69 (0.71) kept Peak 665 (4.96, 8.80, 119.98 ppm): 5 chemical-shift based assignments, quality = 0.307, support = 3.32, residual support = 18.3: O HA SER 69 - HN SER 69 2.87 +/- 0.04 93.206% * 99.2874% (0.31 10.0 3.32 18.34) = 99.988% kept HA HIS+ 98 - HN SER 69 16.42 +/- 5.93 2.564% * 0.1659% (0.51 1.0 0.02 0.02) = 0.005% HA MET 97 - HN SER 69 17.39 +/- 5.79 1.889% * 0.2229% (0.69 1.0 0.02 0.02) = 0.005% HA ILE 101 - HN SER 69 16.31 +/- 5.53 1.721% * 0.0906% (0.28 1.0 0.02 0.02) = 0.002% HA ALA 33 - HN SER 69 18.96 +/- 5.03 0.621% * 0.2331% (0.72 1.0 0.02 0.02) = 0.002% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 666 (0.67, 8.80, 119.98 ppm): 7 chemical-shift based assignments, quality = 0.482, support = 3.79, residual support = 11.0: QG2 ILE 68 - HN SER 69 3.12 +/- 0.51 82.063% * 96.5389% (0.48 3.80 10.99) = 99.879% kept QG2 VAL 94 - HN SER 69 14.63 +/- 6.14 6.891% * 0.5087% (0.48 0.02 0.02) = 0.044% QG1 VAL 62 - HN SER 69 14.15 +/- 2.40 1.952% * 0.7863% (0.75 0.02 0.02) = 0.019% QD1 ILE 19 - HN SER 69 14.46 +/- 3.21 3.028% * 0.4452% (0.42 0.02 0.02) = 0.017% QG2 ILE 101 - HN SER 69 13.61 +/- 4.76 3.252% * 0.4119% (0.39 0.02 0.02) = 0.017% QG2 ILE 48 - HN SER 69 13.82 +/- 2.67 1.655% * 0.7689% (0.73 0.02 0.02) = 0.016% HG12 ILE 19 - HN SER 69 17.57 +/- 3.88 1.159% * 0.5401% (0.51 0.02 0.02) = 0.008% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 667 (3.70, 8.80, 119.98 ppm): 4 chemical-shift based assignments, quality = 0.72, support = 2.58, residual support = 18.3: O HB3 SER 69 - HN SER 69 2.65 +/- 0.52 94.337% * 99.7506% (0.72 10.0 2.58 18.34) = 99.994% kept HA LYS+ 81 - HN SER 69 14.55 +/- 3.19 2.781% * 0.1013% (0.73 1.0 0.02 0.59) = 0.003% HB2 TRP 51 - HN SER 69 17.76 +/- 5.55 2.235% * 0.0978% (0.71 1.0 0.02 0.02) = 0.002% HD2 PRO 52 - HN SER 69 19.22 +/- 6.03 0.648% * 0.0503% (0.36 1.0 0.02 0.02) = 0.000% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 668 (0.91, 8.80, 119.98 ppm): 13 chemical-shift based assignments, quality = 0.523, support = 3.72, residual support = 7.81: HG12 ILE 68 - HN SER 69 4.35 +/- 0.59 29.317% * 71.0941% (0.48 4.73 10.99) = 70.260% kept QD1 LEU 67 - HN SER 69 4.22 +/- 1.39 33.671% * 25.9472% (0.62 1.34 0.29) = 29.451% kept QG1 VAL 47 - HN SER 69 14.15 +/- 3.50 4.798% * 0.3548% (0.57 0.02 0.02) = 0.057% QG2 VAL 105 - HN SER 69 15.55 +/- 5.63 8.494% * 0.1742% (0.28 0.02 0.02) = 0.050% QG2 VAL 80 - HN SER 69 10.76 +/- 3.03 3.352% * 0.3877% (0.62 0.02 0.02) = 0.044% QG1 VAL 80 - HN SER 69 10.53 +/- 3.51 6.595% * 0.1583% (0.25 0.02 0.02) = 0.035% QG1 VAL 105 - HN SER 69 16.05 +/- 5.98 5.276% * 0.1433% (0.23 0.02 0.02) = 0.025% HG3 LYS+ 117 - HN SER 69 15.67 +/- 3.44 1.553% * 0.4163% (0.67 0.02 0.02) = 0.022% QG2 VAL 40 - HN SER 69 13.57 +/- 3.77 1.457% * 0.3189% (0.51 0.02 0.02) = 0.016% QD1 LEU 17 - HN SER 69 13.81 +/- 4.67 2.254% * 0.1583% (0.25 0.02 0.02) = 0.012% HG3 LYS+ 110 - HN SER 69 16.98 +/- 5.32 0.956% * 0.3371% (0.54 0.02 0.02) = 0.011% HB2 ARG+ 84 - HN SER 69 13.31 +/- 2.98 1.601% * 0.1908% (0.31 0.02 0.25) = 0.010% QG2 VAL 87 - HN SER 69 15.73 +/- 2.84 0.676% * 0.3189% (0.51 0.02 0.02) = 0.007% Reference assignment not found: HG13 ILE 68 - HN SER 69 Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 669 (7.95, 8.80, 119.98 ppm): 1 chemical-shift based assignment, quality = 0.72, support = 0.996, residual support = 1.99: T HN LYS+ 72 - HN SER 69 3.75 +/- 0.73 100.000% *100.0000% (0.72 10.00 1.00 1.99) = 100.000% kept Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 670 (3.50, 8.80, 119.98 ppm): 2 chemical-shift based assignments, quality = 0.566, support = 0.02, residual support = 0.02: HA1 GLY 30 - HN SER 69 16.91 +/- 5.48 49.554% * 84.8986% (0.65 0.02 0.02) = 84.669% kept HA LYS+ 44 - HN SER 69 16.17 +/- 3.68 50.446% * 15.1014% (0.12 0.02 0.02) = 15.331% kept Reference assignment not found: HB3 SER 69 - HN SER 69 Distance limit 5.37 A violated in 19 structures by 8.32 A, eliminated. Peak unassigned. Peak 671 (0.45, 8.80, 119.98 ppm): 2 chemical-shift based assignments, quality = 0.623, support = 4.87, residual support = 52.8: QD2 LEU 74 - HN SER 69 3.11 +/- 0.79 92.132% * 99.9027% (0.62 4.87 52.80) = 99.992% kept QD2 LEU 43 - HN SER 69 12.84 +/- 3.43 7.868% * 0.0973% (0.15 0.02 0.02) = 0.008% Reference assignment not found: QG2 ILE 68 - HN SER 69 Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 674 (7.82, 7.83, 119.35 ppm): 1 diagonal assignment: * HN LYS+ 63 - HN LYS+ 63 (0.92) kept Peak 675 (1.78, 7.83, 119.35 ppm): 8 chemical-shift based assignments, quality = 0.618, support = 3.97, residual support = 20.2: * O HB3 LYS+ 63 - HN LYS+ 63 2.94 +/- 0.52 52.550% * 70.9983% (0.52 10.0 3.79 20.25) = 75.960% kept HG3 LYS+ 63 - HN LYS+ 63 3.35 +/- 0.68 41.426% * 28.4916% (0.92 1.0 4.57 20.25) = 24.030% kept HG3 ARG+ 53 - HN LYS+ 63 13.52 +/- 3.22 1.279% * 0.1338% (0.99 1.0 0.02 0.02) = 0.003% HB3 LYS+ 108 - HN LYS+ 63 16.77 +/- 5.54 1.649% * 0.0710% (0.52 1.0 0.02 0.02) = 0.002% HG2 PRO 31 - HN LYS+ 63 17.68 +/- 4.47 0.876% * 0.1210% (0.89 1.0 0.02 0.02) = 0.002% HB3 GLU- 18 - HN LYS+ 63 18.15 +/- 3.38 0.372% * 0.1277% (0.94 1.0 0.02 0.02) = 0.001% HB2 LEU 17 - HN LYS+ 63 18.35 +/- 4.60 1.336% * 0.0300% (0.22 1.0 0.02 0.02) = 0.001% HB3 ARG+ 84 - HN LYS+ 63 17.96 +/- 5.16 0.512% * 0.0267% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 676 (4.08, 7.83, 119.35 ppm): 7 chemical-shift based assignments, quality = 0.226, support = 3.85, residual support = 20.1: * O HA LYS+ 63 - HN LYS+ 63 2.63 +/- 0.27 90.536% * 82.3057% (0.22 10.0 3.88 20.25) = 99.072% kept HB2 SER 49 - HN LYS+ 63 9.36 +/- 2.36 4.817% * 10.0668% (0.72 1.0 0.75 0.02) = 0.645% kept HB3 SER 49 - HN LYS+ 63 9.67 +/- 2.11 3.027% * 6.9407% (0.55 1.0 0.67 0.02) = 0.279% kept HB THR 38 - HN LYS+ 63 17.12 +/- 3.19 0.687% * 0.1799% (0.48 1.0 0.02 0.02) = 0.002% HA VAL 125 - HN LYS+ 63 21.54 +/- 4.99 0.339% * 0.2392% (0.64 1.0 0.02 0.02) = 0.001% HA THR 24 - HN LYS+ 63 18.19 +/- 2.06 0.327% * 0.1945% (0.52 1.0 0.02 0.02) = 0.001% HA ALA 70 - HN LYS+ 63 20.09 +/- 2.50 0.266% * 0.0732% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 677 (7.39, 7.83, 119.35 ppm): 2 chemical-shift based assignments, quality = 0.918, support = 5.68, residual support = 21.3: * T HN GLU- 64 - HN LYS+ 63 2.88 +/- 0.86 87.667% * 99.9786% (0.92 10.00 5.69 21.34) = 99.997% kept HE22 GLN 102 - HN LYS+ 63 11.53 +/- 4.84 12.333% * 0.0214% (0.20 1.00 0.02 0.02) = 0.003% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 678 (0.95, 7.83, 119.35 ppm): 11 chemical-shift based assignments, quality = 0.94, support = 4.57, residual support = 27.0: * QG2 VAL 62 - HN LYS+ 63 2.92 +/- 0.84 65.795% * 88.6389% (0.94 4.60 27.19) = 99.295% kept QG2 VAL 99 - HN LYS+ 63 10.54 +/- 2.93 3.772% * 9.2955% (0.83 0.55 0.02) = 0.597% kept QG2 VAL 73 - HN LYS+ 63 13.72 +/- 3.71 3.877% * 0.4040% (0.99 0.02 0.02) = 0.027% QG2 ILE 29 - HN LYS+ 63 10.75 +/- 1.99 3.089% * 0.4067% (0.99 0.02 0.02) = 0.021% QD1 LEU 17 - HN LYS+ 63 14.73 +/- 3.55 4.306% * 0.2472% (0.60 0.02 0.02) = 0.018% QG2 VAL 80 - HN LYS+ 63 12.90 +/- 5.09 7.874% * 0.0714% (0.17 0.02 0.02) = 0.010% QG2 VAL 105 - HN LYS+ 63 13.88 +/- 3.51 2.251% * 0.2308% (0.56 0.02 0.02) = 0.009% HG3 LYS+ 110 - HN LYS+ 63 16.88 +/- 6.90 4.612% * 0.1016% (0.25 0.02 0.02) = 0.008% QG1 VAL 105 - HN LYS+ 63 14.63 +/- 3.54 1.658% * 0.2637% (0.64 0.02 0.02) = 0.007% HB2 ARG+ 84 - HN LYS+ 63 17.77 +/- 5.03 1.629% * 0.2144% (0.52 0.02 0.02) = 0.006% HG12 ILE 68 - HN LYS+ 63 14.49 +/- 2.00 1.137% * 0.1258% (0.31 0.02 0.02) = 0.002% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 679 (4.36, 7.83, 119.35 ppm): 7 chemical-shift based assignments, quality = 0.756, support = 3.21, residual support = 6.24: * HB THR 61 - HN LYS+ 63 3.35 +/- 0.55 75.468% * 90.0510% (0.76 3.25 6.32) = 98.695% kept HA LYS+ 60 - HN LYS+ 63 7.33 +/- 0.86 10.196% * 8.2911% (0.48 0.47 0.25) = 1.228% kept HA TRP 51 - HN LYS+ 63 11.13 +/- 2.81 9.265% * 0.3817% (0.52 0.02 0.02) = 0.051% HA2 GLY 26 - HN LYS+ 63 16.91 +/- 3.06 1.439% * 0.6294% (0.86 0.02 0.02) = 0.013% HA ALA 37 - HN LYS+ 63 18.73 +/- 4.17 2.068% * 0.2723% (0.37 0.02 0.02) = 0.008% HA SER 27 - HN LYS+ 63 18.11 +/- 2.92 0.901% * 0.2475% (0.34 0.02 0.02) = 0.003% HA ALA 91 - HN LYS+ 63 22.11 +/- 5.49 0.663% * 0.1271% (0.17 0.02 0.02) = 0.001% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 680 (2.04, 7.83, 119.35 ppm): 16 chemical-shift based assignments, quality = 0.47, support = 2.13, residual support = 11.3: HG3 GLU- 64 - HN LYS+ 63 4.10 +/- 1.07 33.979% * 21.6502% (0.26 2.69 21.34) = 52.178% kept HG2 PRO 112 - HN LYS+ 63 12.32 +/- 5.72 7.838% * 44.1875% (0.65 2.17 0.47) = 24.565% kept HB3 GLU- 45 - HN LYS+ 63 8.44 +/- 3.91 11.796% * 23.7057% (0.83 0.91 0.02) = 19.834% kept HG3 PRO 112 - HN LYS+ 63 12.47 +/- 6.00 5.473% * 4.2535% (0.17 0.78 0.47) = 1.651% kept HA1 GLY 58 - HN LYS+ 63 9.43 +/- 1.92 4.189% * 2.1500% (0.13 0.51 0.02) = 0.639% kept HG3 PRO 86 - HN LYS+ 63 20.03 +/- 6.79 9.052% * 0.5912% (0.94 0.02 0.02) = 0.380% kept HB2 GLU- 45 - HN LYS+ 63 8.47 +/- 3.94 11.601% * 0.4538% (0.72 0.02 0.02) = 0.373% kept HG2 PRO 116 - HN LYS+ 63 16.11 +/- 6.96 8.193% * 0.2346% (0.37 0.02 0.48) = 0.136% kept HB3 LYS+ 110 - HN LYS+ 63 16.39 +/- 6.40 2.717% * 0.6236% (0.99 0.02 0.02) = 0.120% kept HB3 GLU- 54 - HN LYS+ 63 15.99 +/- 3.54 1.086% * 0.5004% (0.80 0.02 0.02) = 0.039% HB3 GLU- 75 - HN LYS+ 63 14.37 +/- 3.51 1.285% * 0.3758% (0.60 0.02 0.02) = 0.034% HB3 PRO 31 - HN LYS+ 63 17.83 +/- 3.69 0.757% * 0.3791% (0.60 0.02 0.02) = 0.020% HB3 GLU- 107 - HN LYS+ 63 17.80 +/- 5.37 0.737% * 0.2569% (0.41 0.02 0.02) = 0.013% HB3 GLU- 10 - HN LYS+ 63 24.86 +/- 5.41 0.268% * 0.4293% (0.68 0.02 0.02) = 0.008% HB2 GLU- 18 - HN LYS+ 63 18.01 +/- 3.48 0.638% * 0.1237% (0.20 0.02 0.02) = 0.006% HB3 PRO 35 - HN LYS+ 63 20.45 +/- 3.62 0.392% * 0.0846% (0.13 0.02 0.02) = 0.002% Reference assignment not found: HB VAL 62 - HN LYS+ 63 Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 681 (1.44, 7.83, 119.35 ppm): 11 chemical-shift based assignments, quality = 0.9, support = 1.43, residual support = 3.87: HG3 LYS+ 113 - HN LYS+ 63 14.14 +/- 9.47 15.647% * 60.7883% (0.96 1.84 4.25) = 62.618% kept HD3 LYS+ 113 - HN LYS+ 63 14.70 +/- 9.86 16.083% * 26.3671% (0.89 0.86 4.25) = 27.917% kept HG3 LYS+ 60 - HN LYS+ 63 8.04 +/- 1.86 14.204% * 7.8062% (0.48 0.47 0.25) = 7.300% kept HD3 LYS+ 44 - HN LYS+ 63 11.07 +/- 3.83 6.484% * 1.9922% (0.60 0.10 0.02) = 0.850% kept HG3 LYS+ 55 - HN LYS+ 63 12.19 +/- 4.13 12.133% * 0.6306% (0.92 0.02 0.02) = 0.504% kept HG13 ILE 48 - HN LYS+ 63 6.85 +/- 3.33 18.076% * 0.2108% (0.31 0.02 0.13) = 0.251% kept HG LEU 90 - HN LYS+ 63 20.39 +/- 6.59 5.513% * 0.6771% (0.99 0.02 0.02) = 0.246% kept QG2 THR 38 - HN LYS+ 63 13.53 +/- 3.01 4.421% * 0.5470% (0.80 0.02 0.02) = 0.159% kept HG2 PRO 59 - HN LYS+ 63 9.90 +/- 1.73 4.471% * 0.3325% (0.48 0.02 0.02) = 0.098% QB ALA 91 - HN LYS+ 63 18.20 +/- 4.26 1.212% * 0.4960% (0.72 0.02 0.02) = 0.040% QB ALA 37 - HN LYS+ 63 16.20 +/- 3.31 1.756% * 0.1521% (0.22 0.02 0.02) = 0.018% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 682 (8.74, 7.83, 119.35 ppm): 4 chemical-shift based assignments, quality = 0.643, support = 6.4, residual support = 27.2: * T HN VAL 62 - HN LYS+ 63 2.72 +/- 0.31 93.699% * 98.4268% (0.64 10.00 6.41 27.19) = 99.966% kept T HN GLU- 56 - HN LYS+ 63 12.82 +/- 2.97 1.834% * 1.3645% (0.89 10.00 0.02 0.02) = 0.027% HN ILE 101 - HN LYS+ 63 12.69 +/- 4.07 4.063% * 0.1405% (0.92 1.00 0.02 0.02) = 0.006% HN PHE 34 - HN LYS+ 63 18.41 +/- 2.35 0.405% * 0.0682% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 683 (3.43, 7.83, 119.35 ppm): 4 chemical-shift based assignments, quality = 0.686, support = 5.05, residual support = 27.0: * O HA VAL 62 - HN LYS+ 63 3.57 +/- 0.11 72.936% * 96.3738% (0.68 10.0 5.09 27.19) = 99.156% kept HA ILE 48 - HN LYS+ 63 7.92 +/- 3.15 16.703% * 3.5600% (0.96 1.0 0.53 0.13) = 0.839% kept HA VAL 40 - HN LYS+ 63 12.71 +/- 3.37 7.178% * 0.0350% (0.25 1.0 0.02 0.02) = 0.004% HA VAL 80 - HN LYS+ 63 15.33 +/- 4.92 3.184% * 0.0312% (0.22 1.0 0.02 0.02) = 0.001% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 684 (8.75, 8.76, 119.28 ppm): 1 diagonal assignment: * HN PHE 34 - HN PHE 34 (0.73) kept Peak 685 (7.31, 8.76, 119.28 ppm): 7 chemical-shift based assignments, quality = 0.832, support = 3.35, residual support = 46.4: * QD PHE 34 - HN PHE 34 2.76 +/- 0.59 71.083% * 52.9843% (0.90 3.36 46.42) = 85.705% kept QE PHE 34 - HN PHE 34 4.57 +/- 0.63 17.105% * 28.4804% (0.45 3.61 46.42) = 11.085% kept HZ PHE 34 - HN PHE 34 6.03 +/- 0.74 7.984% * 17.5333% (0.45 2.22 46.42) = 3.185% kept HN VAL 47 - HN PHE 34 11.82 +/- 1.60 1.398% * 0.3330% (0.94 0.02 0.43) = 0.011% HN ARG+ 84 - HN PHE 34 14.52 +/- 3.19 1.202% * 0.3398% (0.96 0.02 0.02) = 0.009% HN ILE 48 - HN PHE 34 13.45 +/- 1.90 0.861% * 0.1714% (0.49 0.02 0.02) = 0.003% HZ2 TRP 51 - HN PHE 34 17.48 +/- 1.17 0.367% * 0.1578% (0.45 0.02 0.02) = 0.001% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 686 (4.91, 8.76, 119.28 ppm): 1 chemical-shift based assignment, quality = 0.154, support = 0.849, residual support = 54.6: HA ILE 19 - HN PHE 34 4.58 +/- 1.21 100.000% *100.0000% (0.15 0.85 54.64) = 100.000% kept Reference assignment not found: HA ALA 33 - HN PHE 34 Distance limit 4.39 A violated in 1 structures by 0.50 A, kept. Peak 687 (2.60, 8.76, 119.28 ppm): 6 chemical-shift based assignments, quality = 0.799, support = 4.0, residual support = 46.3: * O HB2 PHE 34 - HN PHE 34 3.43 +/- 0.41 87.142% * 97.5853% (0.80 10.0 4.00 46.42) = 99.825% kept HE2 LYS+ 20 - HN PHE 34 9.25 +/- 1.42 6.838% * 2.1339% (0.41 1.0 0.85 0.93) = 0.171% kept HG2 MET 118 - HN PHE 34 18.80 +/- 5.76 1.211% * 0.1093% (0.90 1.0 0.02 0.02) = 0.002% HA1 GLY 58 - HN PHE 34 17.66 +/- 2.49 0.789% * 0.1207% (0.99 1.0 0.02 0.02) = 0.001% HG2 PRO 112 - HN PHE 34 17.48 +/- 3.56 3.496% * 0.0204% (0.17 1.0 0.02 0.02) = 0.001% HB2 ASP- 25 - HN PHE 34 20.18 +/- 2.02 0.524% * 0.0304% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 688 (1.13, 8.76, 119.28 ppm): 5 chemical-shift based assignments, quality = 0.622, support = 3.29, residual support = 12.1: * QB ALA 33 - HN PHE 34 3.44 +/- 0.18 79.742% * 53.4065% (0.57 3.54 8.29) = 86.629% kept HG3 LYS+ 32 - HN PHE 34 6.79 +/- 1.00 14.391% * 45.5913% (0.99 1.72 36.83) = 13.347% kept QG2 THR 61 - HN PHE 34 15.44 +/- 2.19 1.183% * 0.3875% (0.73 0.02 0.02) = 0.009% HD3 LYS+ 111 - HN PHE 34 20.41 +/- 4.02 0.796% * 0.5324% (1.00 0.02 0.02) = 0.009% QG2 THR 79 - HN PHE 34 13.36 +/- 4.08 3.888% * 0.0823% (0.15 0.02 0.02) = 0.007% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 689 (5.01, 8.76, 119.28 ppm): 3 chemical-shift based assignments, quality = 0.68, support = 0.02, residual support = 0.02: HA PRO 31 - HN PHE 34 7.35 +/- 0.50 80.083% * 39.7246% (0.69 0.02 0.02) = 83.679% kept HA ILE 68 - HN PHE 34 18.10 +/- 4.89 10.678% * 44.1962% (0.76 0.02 0.02) = 12.413% kept HA SER 69 - HN PHE 34 18.81 +/- 4.49 9.240% * 16.0792% (0.28 0.02 0.02) = 3.908% kept Reference assignment not found: HA PHE 34 - HN PHE 34 Distance limit 4.93 A violated in 19 structures by 2.38 A, eliminated. Peak unassigned. Peak 690 (3.15, 8.76, 119.28 ppm): 8 chemical-shift based assignments, quality = 0.606, support = 4.05, residual support = 46.4: * O HB3 PHE 34 - HN PHE 34 2.77 +/- 0.56 93.400% * 99.4645% (0.61 10.0 4.05 46.42) = 99.995% kept HB3 HIS+ 98 - HN PHE 34 13.22 +/- 1.96 1.185% * 0.1422% (0.87 1.0 0.02 0.02) = 0.002% HD3 ARG+ 84 - HN PHE 34 14.09 +/- 4.66 2.426% * 0.0506% (0.31 1.0 0.02 0.02) = 0.001% HE3 LYS+ 117 - HN PHE 34 19.05 +/- 7.53 1.401% * 0.0506% (0.31 1.0 0.02 0.02) = 0.001% HD2 ARG+ 53 - HN PHE 34 19.66 +/- 3.83 0.368% * 0.1583% (0.96 1.0 0.02 0.02) = 0.001% HE3 LYS+ 108 - HN PHE 34 24.48 +/- 5.34 0.382% * 0.0506% (0.31 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN PHE 34 17.66 +/- 2.49 0.506% * 0.0375% (0.23 1.0 0.02 0.02) = 0.000% HE3 LYS+ 72 - HN PHE 34 22.11 +/- 5.34 0.331% * 0.0456% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 691 (8.98, 8.76, 119.28 ppm): 3 chemical-shift based assignments, quality = 0.804, support = 3.32, residual support = 45.9: T HN ILE 19 - HN PHE 34 3.72 +/- 1.54 60.350% * 72.4147% (0.90 10.00 3.43 54.64) = 83.556% kept T HN LEU 17 - HN PHE 34 6.15 +/- 2.25 31.213% * 27.5428% (0.34 10.00 2.74 1.75) = 16.437% kept HN MET 97 - HN PHE 34 9.24 +/- 1.91 8.437% * 0.0425% (0.53 1.00 0.02 0.02) = 0.007% Distance limit 5.25 A violated in 0 structures by 0.03 A, kept. Peak 692 (4.73, 8.18, 119.35 ppm): 6 chemical-shift based assignments, quality = 0.369, support = 2.17, residual support = 2.5: HA GLN 16 - HN ASN 119 15.30 +/- 9.35 27.030% * 57.3071% (0.23 3.01 3.53) = 63.863% kept HA THR 39 - HN ASN 119 15.96 +/- 6.79 21.335% * 38.6515% (0.62 0.74 0.72) = 33.998% kept HA2 GLY 30 - HN ASN 119 16.75 +/- 5.26 15.784% * 1.1673% (0.69 0.02 0.02) = 0.760% kept HA LYS+ 20 - HN ASN 119 16.73 +/- 4.47 9.596% * 1.4972% (0.89 0.02 0.02) = 0.592% kept HA THR 61 - HN ASN 119 18.02 +/- 5.76 17.504% * 0.8036% (0.48 0.02 0.02) = 0.580% kept HA VAL 99 - HN ASN 119 19.20 +/- 3.85 8.753% * 0.5733% (0.34 0.02 0.02) = 0.207% kept Distance limit 4.10 A violated in 14 structures by 4.48 A, kept. Peak 693 (1.71, 8.18, 119.35 ppm): 3 chemical-shift based assignments, quality = 0.57, support = 0.02, residual support = 2.25: HB2 GLN 16 - HN ASN 119 15.39 +/- 9.12 41.575% * 55.0681% (0.72 0.02 3.53) = 63.537% kept HG13 ILE 19 - HN ASN 119 17.72 +/- 5.54 29.404% * 25.8108% (0.34 0.02 0.02) = 21.063% kept HD3 LYS+ 55 - HN ASN 119 22.23 +/- 6.90 29.021% * 19.1211% (0.25 0.02 0.02) = 15.400% kept Distance limit 4.53 A violated in 17 structures by 6.57 A, eliminated. Peak unassigned. Peak 694 (2.78, 8.18, 119.35 ppm): 4 chemical-shift based assignments, quality = 0.834, support = 1.66, residual support = 8.99: O HB2 ASN 119 - HN ASN 119 3.35 +/- 0.40 95.296% * 99.8284% (0.83 10.0 1.66 8.99) = 99.998% kept HA1 GLY 58 - HN ASN 119 19.00 +/- 5.58 1.228% * 0.1169% (0.81 1.0 0.02 0.02) = 0.002% HE3 LYS+ 32 - HN ASN 119 16.42 +/- 5.31 2.276% * 0.0257% (0.18 1.0 0.02 0.02) = 0.001% HA2 GLY 58 - HN ASN 119 18.92 +/- 5.79 1.201% * 0.0290% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 695 (4.65, 8.18, 119.35 ppm): 2 chemical-shift based assignments, quality = 0.62, support = 2.32, residual support = 5.42: HA LYS+ 120 - HN ASN 119 4.30 +/- 0.73 75.951% * 99.7527% (0.62 2.32 5.43) = 99.922% kept HA TYR 83 - HN ASN 119 12.25 +/- 4.50 24.049% * 0.2473% (0.18 0.02 0.02) = 0.078% Distance limit 4.33 A violated in 2 structures by 0.25 A, kept. Peak 696 (8.18, 8.18, 119.35 ppm): 1 diagonal assignment: HN ASN 119 - HN ASN 119 (0.62) kept Peak 697 (1.88, 8.18, 119.35 ppm): 12 chemical-shift based assignments, quality = 0.847, support = 1.79, residual support = 4.99: HG3 LYS+ 120 - HN ASN 119 4.32 +/- 1.25 41.786% * 59.5694% (0.90 1.84 5.43) = 77.510% kept HB3 GLN 16 - HN ASN 119 15.11 +/- 9.16 18.552% * 38.3580% (0.66 1.63 3.53) = 22.159% kept HG2 GLU- 18 - HN ASN 119 16.74 +/- 7.47 10.728% * 0.4698% (0.66 0.02 0.02) = 0.157% kept HB VAL 94 - HN ASN 119 17.02 +/- 8.21 7.416% * 0.2428% (0.34 0.02 0.02) = 0.056% HB2 PRO 112 - HN ASN 119 10.63 +/- 2.34 4.459% * 0.2357% (0.33 0.02 0.02) = 0.033% HB3 CYS 123 - HN ASN 119 11.01 +/- 2.14 2.555% * 0.3149% (0.44 0.02 0.02) = 0.025% HB3 LYS+ 72 - HN ASN 119 11.59 +/- 2.59 4.979% * 0.1133% (0.16 0.02 0.02) = 0.018% HB3 ARG+ 53 - HN ASN 119 22.35 +/- 6.76 2.225% * 0.2207% (0.31 0.02 0.02) = 0.015% HG2 PRO 112 - HN ASN 119 10.83 +/- 2.09 2.587% * 0.1477% (0.21 0.02 0.02) = 0.012% HB3 GLN 102 - HN ASN 119 21.27 +/- 6.13 2.693% * 0.0998% (0.14 0.02 0.02) = 0.008% HB3 LYS+ 60 - HN ASN 119 18.65 +/- 6.41 1.245% * 0.0998% (0.14 0.02 0.02) = 0.004% HB2 PRO 104 - HN ASN 119 22.06 +/- 4.46 0.775% * 0.1280% (0.18 0.02 0.02) = 0.003% Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 698 (2.25, 8.18, 119.35 ppm): 20 chemical-shift based assignments, quality = 0.724, support = 0.42, residual support = 0.22: HB3 ASN 15 - HN ASN 119 16.92 +/- 8.40 8.590% * 64.7369% (0.89 0.56 0.31) = 68.142% kept HB3 LYS+ 117 - HN ASN 119 6.19 +/- 1.35 22.152% * 6.3475% (0.31 0.16 0.02) = 17.229% kept HG3 GLU- 18 - HN ASN 119 16.83 +/- 7.43 7.347% * 5.6248% (0.18 0.24 0.02) = 5.064% kept HG2 PRO 112 - HN ASN 119 10.83 +/- 2.09 5.427% * 2.3535% (0.90 0.02 0.02) = 1.565% kept HG3 GLU- 56 - HN ASN 119 22.53 +/- 7.61 5.031% * 1.9839% (0.75 0.02 0.02) = 1.223% kept HG2 GLU- 56 - HN ASN 119 22.79 +/- 7.62 3.071% * 2.1926% (0.83 0.02 0.02) = 0.825% kept HB VAL 80 - HN ASN 119 14.23 +/- 4.72 6.740% * 0.9765% (0.37 0.02 0.02) = 0.806% kept HG2 GLU- 64 - HN ASN 119 16.67 +/- 4.49 3.814% * 1.5632% (0.59 0.02 0.02) = 0.731% kept HG3 GLU- 75 - HN ASN 119 11.17 +/- 2.78 6.396% * 0.8102% (0.31 0.02 0.02) = 0.635% kept HG3 GLU- 10 - HN ASN 119 20.05 +/- 8.38 2.315% * 2.1302% (0.81 0.02 0.02) = 0.604% kept HG3 GLN 102 - HN ASN 119 21.52 +/- 6.22 6.527% * 0.6604% (0.25 0.02 0.02) = 0.528% kept HB3 PRO 112 - HN ASN 119 10.52 +/- 2.28 7.177% * 0.5817% (0.22 0.02 0.02) = 0.512% kept HB3 PRO 35 - HN ASN 119 18.81 +/- 6.08 1.861% * 2.1589% (0.82 0.02 0.02) = 0.492% kept HG3 GLU- 64 - HN ASN 119 16.78 +/- 4.46 3.899% * 0.8231% (0.31 0.02 0.02) = 0.393% kept HG3 GLU- 54 - HN ASN 119 23.81 +/- 7.45 1.662% * 1.8152% (0.69 0.02 0.02) = 0.370% kept HA1 GLY 58 - HN ASN 119 19.00 +/- 5.58 2.885% * 1.0232% (0.39 0.02 0.02) = 0.362% kept HG3 GLU- 107 - HN ASN 119 21.79 +/- 3.96 0.669% * 1.9839% (0.75 0.02 0.02) = 0.163% kept HG3 GLU- 109 - HN ASN 119 17.93 +/- 3.93 1.253% * 0.8914% (0.34 0.02 0.02) = 0.137% kept HB3 PRO 52 - HN ASN 119 22.88 +/- 6.69 1.027% * 0.9765% (0.37 0.02 0.02) = 0.123% kept HB2 GLU- 50 - HN ASN 119 19.04 +/- 4.96 2.156% * 0.3665% (0.14 0.02 0.02) = 0.097% Distance limit 4.84 A violated in 5 structures by 0.79 A, kept. Not enough total support, support cutoff is 0.48 Peak unassigned. Peak 699 (2.08, 8.18, 119.35 ppm): 15 chemical-shift based assignments, quality = 0.705, support = 1.6, residual support = 3.32: HB3 LYS+ 120 - HN ASN 119 4.93 +/- 0.76 23.175% * 73.5854% (0.90 1.95 5.43) = 57.346% kept HB2 MET 118 - HN ASN 119 3.04 +/- 1.01 60.512% * 20.8348% (0.44 1.13 0.49) = 42.397% kept HB3 GLU- 75 - HN ASN 119 10.65 +/- 2.22 3.001% * 0.7149% (0.86 0.02 0.02) = 0.072% HG2 PRO 112 - HN ASN 119 10.83 +/- 2.09 2.597% * 0.5790% (0.69 0.02 0.02) = 0.051% HB VAL 62 - HN ASN 119 17.43 +/- 5.58 0.924% * 0.6549% (0.78 0.02 0.02) = 0.020% HD3 LYS+ 110 - HN ASN 119 17.65 +/- 3.53 0.912% * 0.6046% (0.72 0.02 0.02) = 0.019% HB2 LYS+ 110 - HN ASN 119 16.32 +/- 2.86 0.967% * 0.5483% (0.66 0.02 0.02) = 0.018% HB ILE 101 - HN ASN 119 18.91 +/- 5.46 0.696% * 0.7142% (0.85 0.02 0.02) = 0.017% HB VAL 125 - HN ASN 119 15.53 +/- 3.33 0.967% * 0.4884% (0.58 0.02 0.02) = 0.016% HB VAL 65 - HN ASN 119 14.28 +/- 5.04 1.996% * 0.2330% (0.28 0.02 0.02) = 0.016% HG3 GLU- 64 - HN ASN 119 16.78 +/- 4.46 0.766% * 0.4243% (0.51 0.02 0.02) = 0.011% HB3 PRO 35 - HN ASN 119 18.81 +/- 6.08 0.944% * 0.1747% (0.21 0.02 0.02) = 0.006% HB2 GLU- 45 - HN ASN 119 17.99 +/- 5.29 0.987% * 0.1494% (0.18 0.02 0.02) = 0.005% HG2 GLU- 64 - HN ASN 119 16.67 +/- 4.49 0.772% * 0.1627% (0.19 0.02 0.02) = 0.004% HA1 GLY 58 - HN ASN 119 19.00 +/- 5.58 0.782% * 0.1314% (0.16 0.02 0.02) = 0.003% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 700 (4.12, 8.25, 118.98 ppm): 20 chemical-shift based assignments, quality = 0.566, support = 0.02, residual support = 0.02: HB3 SER 49 - HN THR 106 15.99 +/- 6.05 6.131% * 9.4628% (0.89 0.02 0.02) = 11.262% kept HA LYS+ 110 - HN THR 106 11.71 +/- 2.21 9.584% * 5.1183% (0.48 0.02 0.02) = 9.522% kept HA LYS+ 63 - HN THR 106 17.22 +/- 6.71 7.523% * 5.9532% (0.56 0.02 0.02) = 8.693% kept HA THR 46 - HN LYS+ 81 16.78 +/- 5.59 6.281% * 6.3857% (0.60 0.02 0.02) = 7.785% kept HA THR 46 - HN THR 106 19.32 +/- 6.26 4.120% * 9.7068% (0.91 0.02 0.02) = 7.762% kept HA ALA 70 - HN THR 106 21.70 +/- 7.89 5.333% * 6.3778% (0.60 0.02 0.02) = 6.602% kept HA ALA 70 - HN LYS+ 81 16.40 +/- 4.65 7.591% * 4.1957% (0.39 0.02 0.02) = 6.182% kept HA ARG+ 53 - HN THR 106 21.25 +/- 6.18 3.932% * 8.0360% (0.75 0.02 0.02) = 6.134% kept HA2 GLY 71 - HN THR 106 21.49 +/- 8.40 7.055% * 4.3229% (0.41 0.02 0.02) = 5.920% kept HA ARG+ 53 - HN LYS+ 81 19.44 +/- 6.86 5.726% * 5.2866% (0.50 0.02 0.02) = 5.876% kept HD2 PRO 59 - HN LYS+ 81 17.43 +/- 7.01 6.489% * 4.1957% (0.39 0.02 0.02) = 5.285% kept HA LYS+ 63 - HN LYS+ 81 17.28 +/- 5.54 6.567% * 3.9164% (0.37 0.02 0.02) = 4.992% kept HB3 SER 49 - HN LYS+ 81 19.14 +/- 5.02 2.803% * 6.2252% (0.58 0.02 0.02) = 3.387% kept HA THR 24 - HN THR 106 18.10 +/- 6.34 4.328% * 2.6220% (0.25 0.02 0.02) = 2.203% kept HD2 PRO 59 - HN THR 106 19.21 +/- 4.09 1.772% * 6.3778% (0.60 0.02 0.02) = 2.194% kept HA2 GLY 71 - HN LYS+ 81 17.25 +/- 3.76 3.916% * 2.8439% (0.27 0.02 0.02) = 2.162% kept HB2 SER 88 - HN LYS+ 81 15.02 +/- 3.36 5.353% * 1.5401% (0.14 0.02 0.02) = 1.600% kept HA THR 24 - HN LYS+ 81 21.57 +/- 6.26 3.222% * 1.7249% (0.16 0.02 0.02) = 1.079% kept HA LYS+ 110 - HN LYS+ 81 20.13 +/- 4.74 1.635% * 3.3671% (0.32 0.02 0.02) = 1.069% kept HB2 SER 88 - HN THR 106 27.75 +/- 5.86 0.639% * 2.3411% (0.22 0.02 0.02) = 0.290% kept Reference assignment not found: HA VAL 105 - HN THR 106 Distance limit 3.86 A violated in 19 structures by 3.26 A, eliminated. Peak unassigned. Peak 701 (8.25, 8.26, 118.98 ppm): 2 diagonal assignments: * HN THR 106 - HN THR 106 (0.98) kept HN LYS+ 81 - HN LYS+ 81 (0.35) kept Peak 703 (4.28, 8.25, 118.98 ppm): 42 chemical-shift based assignments, quality = 0.82, support = 3.46, residual support = 21.5: * O HA THR 106 - HN THR 106 2.91 +/- 0.06 52.975% * 94.7676% (0.82 10.0 3.46 21.56) = 99.452% kept HA GLU- 107 - HN THR 106 5.45 +/- 0.40 8.646% * 2.9395% (0.22 1.0 2.33 4.78) = 0.503% kept HA PRO 52 - HN THR 106 19.67 +/- 6.90 2.713% * 0.1018% (0.88 1.0 0.02 0.02) = 0.005% HA ARG+ 84 - HN LYS+ 81 7.52 +/- 1.00 3.777% * 0.0669% (0.58 1.0 0.02 0.27) = 0.005% HA SER 85 - HN LYS+ 81 8.79 +/- 1.88 2.977% * 0.0669% (0.58 1.0 0.02 0.02) = 0.004% HA LEU 90 - HN LYS+ 81 14.41 +/- 5.08 1.827% * 0.0745% (0.65 1.0 0.02 0.02) = 0.003% HA VAL 65 - HN THR 106 16.73 +/- 7.02 1.289% * 0.0948% (0.82 1.0 0.02 0.02) = 0.002% HA VAL 122 - HN LYS+ 81 12.90 +/- 3.57 1.389% * 0.0745% (0.65 1.0 0.02 0.02) = 0.002% HB3 CYS 121 - HN THR 106 19.00 +/- 6.00 0.949% * 0.1047% (0.91 1.0 0.02 0.02) = 0.002% HA VAL 122 - HN THR 106 17.87 +/- 5.64 0.872% * 0.1132% (0.98 1.0 0.02 0.02) = 0.002% HA VAL 65 - HN LYS+ 81 14.71 +/- 4.61 1.442% * 0.0623% (0.54 1.0 0.02 0.02) = 0.002% HA ASP- 36 - HN LYS+ 81 17.19 +/- 5.36 1.849% * 0.0423% (0.37 1.0 0.02 0.02) = 0.002% HD3 PRO 59 - HN LYS+ 81 17.21 +/- 6.63 1.142% * 0.0669% (0.58 1.0 0.02 0.02) = 0.002% HA VAL 94 - HN LYS+ 81 15.41 +/- 5.14 1.024% * 0.0689% (0.60 1.0 0.02 0.02) = 0.001% HA CYS 121 - HN LYS+ 81 12.30 +/- 2.63 1.048% * 0.0598% (0.52 1.0 0.02 0.02) = 0.001% HA GLU- 64 - HN THR 106 16.74 +/- 6.59 1.047% * 0.0597% (0.52 1.0 0.02 0.02) = 0.001% HA GLU- 75 - HN LYS+ 81 10.36 +/- 1.38 1.473% * 0.0363% (0.32 1.0 0.02 0.02) = 0.001% HA CYS 121 - HN THR 106 18.28 +/- 5.43 0.581% * 0.0908% (0.79 1.0 0.02 0.02) = 0.001% HB3 CYS 121 - HN LYS+ 81 13.35 +/- 2.06 0.714% * 0.0689% (0.60 1.0 0.02 0.02) = 0.001% HA ASN 76 - HN LYS+ 81 10.08 +/- 1.93 2.604% * 0.0148% (0.13 1.0 0.02 0.02) = 0.001% HD3 PRO 59 - HN THR 106 18.79 +/- 4.11 0.375% * 0.1018% (0.88 1.0 0.02 0.02) = 0.001% HA PRO 52 - HN LYS+ 81 19.50 +/- 6.43 0.453% * 0.0669% (0.58 1.0 0.02 0.02) = 0.001% HA GLU- 64 - HN LYS+ 81 16.60 +/- 5.22 0.749% * 0.0393% (0.34 1.0 0.02 0.02) = 0.001% HA ARG+ 84 - HN THR 106 22.69 +/- 6.11 0.280% * 0.1018% (0.88 1.0 0.02 0.02) = 0.001% HA GLU- 75 - HN THR 106 18.28 +/- 5.30 0.417% * 0.0552% (0.48 1.0 0.02 0.02) = 0.000% HA LEU 90 - HN THR 106 25.56 +/- 6.78 0.192% * 0.1132% (0.98 1.0 0.02 0.02) = 0.000% HA ASN 119 - HN LYS+ 81 14.41 +/- 4.24 1.272% * 0.0166% (0.14 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HN LYS+ 81 18.71 +/- 7.79 0.937% * 0.0186% (0.16 1.0 0.02 0.02) = 0.000% HA VAL 94 - HN THR 106 24.17 +/- 4.76 0.162% * 0.1047% (0.91 1.0 0.02 0.02) = 0.000% HA SER 85 - HN THR 106 24.18 +/- 5.27 0.165% * 0.1018% (0.88 1.0 0.02 0.02) = 0.000% HA THR 106 - HN LYS+ 81 22.78 +/- 5.85 0.257% * 0.0623% (0.54 1.0 0.02 0.02) = 0.000% HA ILE 29 - HN LYS+ 81 15.78 +/- 5.43 1.173% * 0.0115% (0.10 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN THR 106 15.99 +/- 6.05 0.787% * 0.0168% (0.15 1.0 0.02 0.02) = 0.000% HA ASN 76 - HN THR 106 19.30 +/- 6.86 0.557% * 0.0225% (0.20 1.0 0.02 0.02) = 0.000% HA ASP- 36 - HN THR 106 27.76 +/- 4.52 0.101% * 0.0642% (0.56 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HN THR 106 22.08 +/- 4.56 0.221% * 0.0283% (0.25 1.0 0.02 0.02) = 0.000% HA ASN 119 - HN THR 106 21.81 +/- 4.97 0.211% * 0.0253% (0.22 1.0 0.02 0.02) = 0.000% HA ILE 29 - HN THR 106 18.75 +/- 4.31 0.304% * 0.0175% (0.15 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN LYS+ 81 19.14 +/- 5.02 0.405% * 0.0110% (0.10 1.0 0.02 0.02) = 0.000% HA GLU- 107 - HN LYS+ 81 22.80 +/- 6.20 0.262% * 0.0166% (0.14 1.0 0.02 0.02) = 0.000% HA ALA 11 - HN LYS+ 81 20.88 +/- 5.55 0.306% * 0.0115% (0.10 1.0 0.02 0.02) = 0.000% HA ALA 11 - HN THR 106 30.99 +/- 6.82 0.077% * 0.0175% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 705 (0.91, 8.25, 118.98 ppm): 28 chemical-shift based assignments, quality = 0.35, support = 4.88, residual support = 24.3: QG2 VAL 80 - HN LYS+ 81 3.41 +/- 0.69 19.799% * 39.6232% (0.42 5.05 28.17) = 42.043% kept QG1 VAL 80 - HN LYS+ 81 3.46 +/- 0.91 21.467% * 36.0339% (0.34 5.65 28.17) = 41.455% kept QG1 VAL 105 - HN THR 106 3.53 +/- 0.79 19.756% * 8.1154% (0.17 2.51 4.57) = 8.592% kept * QG2 VAL 105 - HN THR 106 3.75 +/- 0.60 13.411% * 10.5955% (0.22 2.58 4.57) = 7.615% kept HG12 ILE 68 - HN THR 106 17.60 +/- 8.34 11.460% * 0.1652% (0.44 0.02 0.02) = 0.101% kept QD1 LEU 67 - HN THR 106 14.37 +/- 5.61 0.796% * 1.6354% (0.95 0.09 0.02) = 0.070% QG1 VAL 47 - HN LYS+ 81 13.66 +/- 5.21 2.351% * 0.2238% (0.60 0.02 0.02) = 0.028% QD1 LEU 67 - HN LYS+ 81 9.80 +/- 2.06 1.843% * 0.2340% (0.63 0.02 0.02) = 0.023% QG2 VAL 40 - HN LYS+ 81 12.19 +/- 4.70 0.969% * 0.2103% (0.56 0.02 0.02) = 0.011% HG3 LYS+ 110 - HN THR 106 12.04 +/- 2.93 0.992% * 0.1939% (0.52 0.02 0.02) = 0.010% HG3 LYS+ 117 - HN LYS+ 81 17.85 +/- 5.32 0.628% * 0.2403% (0.64 0.02 0.02) = 0.008% QG1 VAL 47 - HN THR 106 15.57 +/- 3.68 0.434% * 0.3402% (0.91 0.02 0.02) = 0.008% HB2 ARG+ 84 - HN LYS+ 81 7.43 +/- 1.76 2.342% * 0.0605% (0.16 0.02 0.27) = 0.008% QG2 VAL 87 - HN LYS+ 81 11.41 +/- 2.45 0.614% * 0.2103% (0.56 0.02 0.02) = 0.007% HG3 LYS+ 117 - HN THR 106 22.34 +/- 5.47 0.187% * 0.3653% (0.98 0.02 0.02) = 0.004% HG12 ILE 68 - HN LYS+ 81 14.34 +/- 3.02 0.520% * 0.1087% (0.29 0.02 0.02) = 0.003% QG2 VAL 40 - HN THR 106 19.86 +/- 4.13 0.140% * 0.3197% (0.86 0.02 0.02) = 0.002% QG1 VAL 80 - HN THR 106 18.99 +/- 5.33 0.225% * 0.1939% (0.52 0.02 0.02) = 0.002% QG2 VAL 80 - HN THR 106 19.02 +/- 4.69 0.144% * 0.2384% (0.64 0.02 0.02) = 0.002% QD1 LEU 17 - HN LYS+ 81 11.95 +/- 4.64 0.717% * 0.0480% (0.13 0.02 0.02) = 0.002% QG2 VAL 125 - HN THR 106 17.29 +/- 5.91 0.266% * 0.0820% (0.22 0.02 0.02) = 0.001% QG2 VAL 125 - HN LYS+ 81 15.25 +/- 3.00 0.386% * 0.0540% (0.14 0.02 0.02) = 0.001% QG2 VAL 87 - HN THR 106 23.24 +/- 4.77 0.058% * 0.3197% (0.86 0.02 0.02) = 0.001% HG3 LYS+ 110 - HN LYS+ 81 21.29 +/- 4.53 0.096% * 0.1275% (0.34 0.02 0.02) = 0.001% QD1 LEU 17 - HN THR 106 19.63 +/- 4.80 0.108% * 0.0729% (0.20 0.02 0.02) = 0.000% QG2 VAL 105 - HN LYS+ 81 19.47 +/- 5.24 0.124% * 0.0540% (0.14 0.02 0.02) = 0.000% HB2 ARG+ 84 - HN THR 106 23.61 +/- 6.46 0.061% * 0.0919% (0.25 0.02 0.02) = 0.000% QG1 VAL 105 - HN LYS+ 81 20.12 +/- 5.18 0.104% * 0.0425% (0.11 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 706 (2.00, 8.25, 118.98 ppm): 32 chemical-shift based assignments, quality = 0.483, support = 1.8, residual support = 4.0: HB3 GLU- 107 - HN THR 106 5.27 +/- 0.75 23.598% * 63.0421% (0.48 2.08 4.78) = 83.621% kept HB2 LYS+ 108 - HN THR 106 7.72 +/- 1.74 13.069% * 13.3164% (0.68 0.31 0.02) = 9.783% kept HG3 PRO 104 - HN THR 106 6.85 +/- 1.00 12.319% * 7.3676% (0.22 0.53 0.02) = 5.102% kept HB3 PRO 31 - HN LYS+ 81 16.76 +/- 5.22 2.311% * 1.7666% (0.20 0.14 0.02) = 0.229% kept HG2 PRO 86 - HN LYS+ 81 11.17 +/- 2.42 4.398% * 0.7561% (0.60 0.02 0.02) = 0.187% kept HB3 MET 118 - HN LYS+ 81 16.59 +/- 5.31 3.833% * 0.7105% (0.56 0.02 0.02) = 0.153% kept HB2 GLU- 18 - HN LYS+ 81 15.48 +/- 5.69 3.431% * 0.6260% (0.50 0.02 0.02) = 0.121% kept HG2 PRO 116 - HN LYS+ 81 17.96 +/- 5.19 4.557% * 0.4309% (0.34 0.02 0.02) = 0.110% kept HG3 PRO 112 - HN THR 106 14.36 +/- 3.41 1.842% * 0.9970% (0.79 0.02 0.02) = 0.103% kept HB2 HIS+ 14 - HN LYS+ 81 17.96 +/- 6.66 1.866% * 0.7105% (0.56 0.02 0.02) = 0.075% HG2 PRO 112 - HN THR 106 14.25 +/- 3.66 1.848% * 0.6683% (0.53 0.02 0.02) = 0.069% HB3 GLU- 75 - HN LYS+ 81 10.17 +/- 2.47 5.349% * 0.2033% (0.16 0.02 0.02) = 0.061% HG3 PRO 112 - HN LYS+ 81 16.26 +/- 3.58 1.094% * 0.6559% (0.52 0.02 0.02) = 0.040% HB3 MET 118 - HN THR 106 22.68 +/- 5.39 0.539% * 1.0800% (0.86 0.02 0.02) = 0.033% HB2 LYS+ 108 - HN LYS+ 81 21.47 +/- 5.53 1.016% * 0.5626% (0.45 0.02 0.02) = 0.032% HG2 PRO 112 - HN LYS+ 81 15.81 +/- 3.83 1.177% * 0.4396% (0.35 0.02 0.02) = 0.029% HB VAL 73 - HN THR 106 19.11 +/- 6.68 2.332% * 0.2181% (0.17 0.02 0.02) = 0.029% HB VAL 73 - HN LYS+ 81 13.50 +/- 2.59 2.967% * 0.1434% (0.11 0.02 0.02) = 0.024% HB3 GLU- 54 - HN LYS+ 81 19.74 +/- 8.10 2.911% * 0.1434% (0.11 0.02 0.02) = 0.023% HG2 PRO 116 - HN THR 106 20.04 +/- 4.24 0.591% * 0.6551% (0.52 0.02 0.02) = 0.022% HB2 GLU- 18 - HN THR 106 23.78 +/- 4.57 0.402% * 0.9515% (0.75 0.02 0.02) = 0.021% HB3 GLU- 75 - HN THR 106 17.92 +/- 5.28 1.219% * 0.3090% (0.24 0.02 0.02) = 0.021% HG2 PRO 86 - HN THR 106 26.30 +/- 5.62 0.294% * 1.1494% (0.91 0.02 0.02) = 0.019% HB3 GLU- 45 - HN LYS+ 81 16.39 +/- 5.49 2.355% * 0.1264% (0.10 0.02 0.02) = 0.017% HB3 GLU- 107 - HN LYS+ 81 23.11 +/- 5.99 0.604% * 0.3987% (0.32 0.02 0.02) = 0.014% HB3 PRO 31 - HN THR 106 21.24 +/- 4.79 0.578% * 0.3843% (0.30 0.02 0.02) = 0.012% HB3 GLU- 45 - HN THR 106 20.00 +/- 6.06 1.076% * 0.1921% (0.15 0.02 0.02) = 0.012% HB2 HIS+ 14 - HN THR 106 29.27 +/- 5.87 0.177% * 1.0800% (0.86 0.02 0.02) = 0.011% HB3 GLU- 54 - HN THR 106 22.93 +/- 6.26 0.846% * 0.2181% (0.17 0.02 0.02) = 0.010% HB3 GLU- 10 - HN LYS+ 81 20.03 +/- 5.59 0.766% * 0.2042% (0.16 0.02 0.02) = 0.009% HG3 PRO 104 - HN LYS+ 81 22.48 +/- 5.04 0.450% * 0.1824% (0.14 0.02 0.02) = 0.005% HB3 GLU- 10 - HN THR 106 30.40 +/- 6.88 0.185% * 0.3105% (0.25 0.02 0.02) = 0.003% Reference assignment not found: HB VAL 105 - HN THR 106 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 707 (1.66, 8.24, 118.98 ppm): 18 chemical-shift based assignments, quality = 0.744, support = 6.1, residual support = 66.7: O HB3 LYS+ 81 - HN LYS+ 81 2.61 +/- 0.39 71.470% * 95.0200% (0.75 10.0 6.11 66.79) = 99.843% kept HB3 LYS+ 66 - HN LYS+ 81 12.94 +/- 3.99 4.305% * 1.4008% (0.89 1.0 0.25 0.02) = 0.089% HB3 ARG+ 22 - HN LYS+ 81 18.26 +/- 5.34 1.222% * 2.3659% (0.54 1.0 0.69 0.02) = 0.042% * HG3 ARG+ 84 - HN LYS+ 81 6.88 +/- 1.52 7.882% * 0.0987% (0.77 1.0 0.02 0.27) = 0.011% HD3 LYS+ 55 - HN LYS+ 81 19.90 +/- 6.81 5.380% * 0.0510% (0.40 1.0 0.02 0.02) = 0.004% HB3 MET 97 - HN LYS+ 81 15.73 +/- 4.46 1.131% * 0.1115% (0.87 1.0 0.02 0.02) = 0.002% HG13 ILE 19 - HN LYS+ 81 15.29 +/- 4.75 2.832% * 0.0388% (0.30 1.0 0.02 0.02) = 0.002% HB3 LYS+ 66 - HN THR 106 17.04 +/- 6.00 1.084% * 0.0983% (0.77 1.0 0.02 0.02) = 0.002% HB ILE 100 - HN THR 106 14.15 +/- 3.00 0.918% * 0.0985% (0.77 1.0 0.02 0.02) = 0.001% HB ILE 100 - HN LYS+ 81 19.21 +/- 4.85 0.430% * 0.1138% (0.89 1.0 0.02 0.02) = 0.001% HB3 ARG+ 22 - HN THR 106 18.49 +/- 5.60 0.778% * 0.0598% (0.47 1.0 0.02 0.02) = 0.001% HG3 ARG+ 84 - HN THR 106 22.74 +/- 6.75 0.469% * 0.0855% (0.67 1.0 0.02 0.02) = 0.001% HB3 MET 126 - HN THR 106 23.06 +/- 7.23 0.403% * 0.0932% (0.73 1.0 0.02 0.02) = 0.001% HB3 MET 97 - HN THR 106 20.15 +/- 3.36 0.347% * 0.0966% (0.76 1.0 0.02 0.02) = 0.000% HD3 LYS+ 55 - HN THR 106 22.02 +/- 6.05 0.699% * 0.0442% (0.35 1.0 0.02 0.02) = 0.000% HB3 MET 126 - HN LYS+ 81 21.95 +/- 4.58 0.194% * 0.1076% (0.84 1.0 0.02 0.02) = 0.000% HB3 LYS+ 81 - HN THR 106 24.46 +/- 6.22 0.249% * 0.0823% (0.65 1.0 0.02 0.02) = 0.000% HG13 ILE 19 - HN THR 106 23.17 +/- 3.97 0.207% * 0.0336% (0.26 1.0 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 708 (7.78, 7.79, 118.77 ppm): 1 diagonal assignment: * HN THR 46 - HN THR 46 (0.90) kept Peak 709 (7.31, 7.79, 118.77 ppm): 7 chemical-shift based assignments, quality = 0.882, support = 4.55, residual support = 23.2: * HN VAL 47 - HN THR 46 2.72 +/- 0.22 63.047% * 66.2966% (0.92 4.80 25.55) = 90.521% kept HN ILE 48 - HN THR 46 4.17 +/- 0.50 19.082% * 18.2887% (0.53 2.33 0.17) = 7.558% kept QE PHE 34 - HN THR 46 7.95 +/- 2.37 7.160% * 6.7033% (0.41 1.09 3.50) = 1.040% kept HZ PHE 34 - HN THR 46 9.26 +/- 2.86 4.971% * 7.2811% (0.41 1.18 3.50) = 0.784% kept QD PHE 34 - HN THR 46 8.64 +/- 2.10 4.111% * 1.0247% (0.87 0.08 3.50) = 0.091% HN ARG+ 84 - HN THR 46 15.11 +/- 3.75 0.626% * 0.2828% (0.94 0.02 0.02) = 0.004% HZ2 TRP 51 - HN THR 46 11.98 +/- 2.12 1.002% * 0.1229% (0.41 0.02 0.21) = 0.003% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 710 (4.51, 7.79, 118.77 ppm): 6 chemical-shift based assignments, quality = 0.834, support = 4.17, residual support = 28.4: * O HB THR 46 - HN THR 46 2.40 +/- 0.54 95.240% * 99.7005% (0.83 10.0 4.17 28.39) = 99.997% kept HB THR 79 - HN THR 46 16.19 +/- 5.63 1.521% * 0.1102% (0.92 1.0 0.02 0.02) = 0.002% HA CYS 123 - HN THR 46 19.58 +/- 4.83 0.869% * 0.0724% (0.61 1.0 0.02 0.02) = 0.001% HA SER 77 - HN THR 46 16.13 +/- 3.67 0.840% * 0.0724% (0.61 1.0 0.02 0.02) = 0.001% HA LYS+ 32 - HN THR 46 12.98 +/- 1.91 1.048% * 0.0209% (0.17 1.0 0.02 0.02) = 0.000% HA ALA 103 - HN THR 46 17.87 +/- 3.97 0.483% * 0.0236% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 711 (8.21, 7.79, 118.77 ppm): 11 chemical-shift based assignments, quality = 0.985, support = 5.36, residual support = 23.9: * T HN GLU- 45 - HN THR 46 2.57 +/- 0.44 75.003% * 95.6483% (0.99 10.00 5.38 24.09) = 99.270% kept HN SER 49 - HN THR 46 5.35 +/- 0.86 13.533% * 3.8667% (0.31 1.00 2.60 0.64) = 0.724% kept HN LYS+ 117 - HN THR 46 17.80 +/- 6.25 1.708% * 0.0806% (0.83 1.00 0.02 0.02) = 0.002% HN GLY 58 - HN THR 46 10.77 +/- 2.93 3.469% * 0.0191% (0.20 1.00 0.02 0.02) = 0.001% HN ALA 33 - HN THR 46 13.19 +/- 2.07 0.800% * 0.0585% (0.61 1.00 0.02 0.02) = 0.001% HN VAL 94 - HN THR 46 15.77 +/- 2.70 0.438% * 0.0806% (0.83 1.00 0.02 0.02) = 0.000% HN ALA 11 - HN THR 46 19.71 +/- 5.16 0.328% * 0.0931% (0.96 1.00 0.02 0.02) = 0.000% HN LYS+ 81 - HN THR 46 15.72 +/- 5.36 2.157% * 0.0131% (0.14 1.00 0.02 0.02) = 0.000% HN VAL 105 - HN THR 46 18.84 +/- 4.74 0.333% * 0.0837% (0.87 1.00 0.02 0.02) = 0.000% HN ASN 119 - HN THR 46 17.40 +/- 5.17 0.561% * 0.0433% (0.45 1.00 0.02 0.02) = 0.000% HN LEU 67 - HN THR 46 12.41 +/- 3.23 1.671% * 0.0131% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 712 (4.10, 7.79, 118.77 ppm): 5 chemical-shift based assignments, quality = 0.647, support = 3.93, residual support = 28.2: * O HA THR 46 - HN THR 46 2.80 +/- 0.08 87.540% * 91.0250% (0.65 10.0 3.95 28.39) = 99.310% kept HB3 SER 49 - HN THR 46 7.99 +/- 1.58 6.420% * 8.1764% (0.75 1.0 1.55 0.64) = 0.654% kept HA LYS+ 63 - HN THR 46 11.03 +/- 2.94 5.093% * 0.5324% (0.96 1.0 0.08 0.02) = 0.034% HA THR 24 - HN THR 46 16.57 +/- 1.71 0.476% * 0.1331% (0.94 1.0 0.02 0.02) = 0.001% HA ALA 70 - HN THR 46 20.48 +/- 4.25 0.471% * 0.1331% (0.94 1.0 0.02 0.02) = 0.001% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 713 (2.07, 7.79, 118.77 ppm): 15 chemical-shift based assignments, quality = 0.362, support = 3.59, residual support = 20.2: * HB2 GLU- 45 - HN THR 46 3.37 +/- 0.44 47.062% * 41.6334% (0.31 4.04 24.09) = 83.605% kept HG2 PRO 112 - HN THR 46 14.21 +/- 5.65 7.368% * 38.7538% (0.75 1.54 0.57) = 12.183% kept HB3 PRO 35 - HN THR 46 13.68 +/- 3.77 5.805% * 8.4905% (0.22 1.16 0.24) = 2.103% kept HG2 GLU- 64 - HN THR 46 11.19 +/- 3.31 10.001% * 2.1946% (0.19 0.34 0.02) = 0.936% kept HG3 GLU- 64 - HN THR 46 10.74 +/- 2.96 3.577% * 4.3613% (0.53 0.25 0.02) = 0.666% kept HB VAL 62 - HN THR 46 9.27 +/- 3.47 5.162% * 0.6445% (0.96 0.02 0.02) = 0.142% kept HB3 LYS+ 120 - HN THR 46 17.20 +/- 4.29 4.011% * 0.6445% (0.96 0.02 0.02) = 0.110% kept HB VAL 65 - HN THR 46 12.22 +/- 3.88 4.443% * 0.5182% (0.20 0.08 0.02) = 0.098% HB ILE 101 - HN THR 46 13.31 +/- 3.49 1.410% * 0.6664% (1.00 0.02 0.02) = 0.040% HB3 GLU- 75 - HN THR 46 14.32 +/- 2.62 1.300% * 0.6165% (0.92 0.02 0.02) = 0.034% HA1 GLY 58 - HN THR 46 9.97 +/- 2.57 5.866% * 0.1133% (0.17 0.02 0.02) = 0.028% HB2 MET 118 - HN THR 46 18.62 +/- 5.96 2.042% * 0.2278% (0.34 0.02 0.02) = 0.020% HD3 LYS+ 110 - HN THR 46 19.65 +/- 5.86 0.817% * 0.4320% (0.65 0.02 0.02) = 0.015% HB2 LYS+ 110 - HN THR 46 18.47 +/- 5.09 0.864% * 0.3781% (0.57 0.02 0.02) = 0.014% HB VAL 125 - HN THR 46 23.73 +/- 5.00 0.272% * 0.3251% (0.49 0.02 0.02) = 0.004% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 714 (2.22, 7.79, 118.77 ppm): 18 chemical-shift based assignments, quality = 0.964, support = 2.91, residual support = 5.68: HB2 GLU- 50 - HN THR 46 7.45 +/- 2.49 16.924% * 51.4128% (1.00 3.79 8.41) = 66.065% kept HG2 PRO 112 - HN THR 46 14.21 +/- 5.65 11.270% * 20.8881% (1.00 1.54 0.57) = 17.873% kept HB3 PRO 35 - HN THR 46 13.68 +/- 3.77 9.162% * 12.7820% (0.81 1.16 0.24) = 8.891% kept HB3 PRO 52 - HN THR 46 12.11 +/- 3.54 5.958% * 6.8120% (0.87 0.58 0.02) = 3.081% kept HG2 GLU- 64 - HN THR 46 11.19 +/- 3.31 8.045% * 4.1263% (0.89 0.34 0.02) = 2.521% kept HG3 GLU- 64 - HN THR 46 10.74 +/- 2.96 7.201% * 1.9551% (0.58 0.25 0.02) = 1.069% kept HG3 GLU- 109 - HN THR 46 18.73 +/- 6.56 4.642% * 0.2439% (0.90 0.02 0.02) = 0.086% HG3 GLU- 18 - HN THR 46 13.13 +/- 2.79 3.433% * 0.2714% (1.00 0.02 0.02) = 0.071% HG3 MET 97 - HN THR 46 13.13 +/- 2.49 3.284% * 0.2625% (0.96 0.02 0.02) = 0.065% HA1 GLY 58 - HN THR 46 9.97 +/- 2.57 7.562% * 0.1034% (0.38 0.02 0.02) = 0.059% HG3 GLU- 56 - HN THR 46 14.01 +/- 5.16 5.949% * 0.1219% (0.45 0.02 0.02) = 0.055% HG2 GLU- 56 - HN THR 46 13.87 +/- 5.16 6.972% * 0.0928% (0.34 0.02 0.02) = 0.049% HG3 GLN 102 - HN THR 46 15.35 +/- 3.94 2.070% * 0.2625% (0.96 0.02 0.02) = 0.041% HG3 GLN 16 - HN THR 46 16.00 +/- 3.90 2.665% * 0.1759% (0.65 0.02 0.02) = 0.036% HG3 GLU- 10 - HN THR 46 19.37 +/- 5.71 2.496% * 0.1021% (0.37 0.02 0.02) = 0.019% HB3 ASN 15 - HN THR 46 17.07 +/- 3.32 1.596% * 0.0678% (0.25 0.02 0.02) = 0.008% HG3 MET 126 - HN THR 46 26.01 +/- 4.94 0.395% * 0.2439% (0.90 0.02 0.02) = 0.007% HG2 MET 126 - HN THR 46 26.48 +/- 5.10 0.375% * 0.0756% (0.28 0.02 0.02) = 0.002% Distance limit 5.10 A violated in 6 structures by 0.84 A, kept. Peak 715 (1.31, 7.79, 118.77 ppm): 5 chemical-shift based assignments, quality = 0.763, support = 5.18, residual support = 28.4: * QG2 THR 46 - HN THR 46 2.65 +/- 0.59 91.000% * 98.9154% (0.76 5.19 28.39) = 99.976% kept HB2 LYS+ 55 - HN THR 46 12.79 +/- 3.88 2.628% * 0.3625% (0.73 0.02 0.02) = 0.011% QB ALA 103 - HN THR 46 14.97 +/- 3.24 1.265% * 0.4722% (0.94 0.02 0.02) = 0.007% HG2 LYS+ 81 - HN THR 46 17.66 +/- 6.08 3.556% * 0.1111% (0.22 0.02 0.02) = 0.004% HG13 ILE 101 - HN THR 46 12.70 +/- 3.28 1.552% * 0.1388% (0.28 0.02 0.02) = 0.002% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 716 (3.87, 7.79, 118.77 ppm): 10 chemical-shift based assignments, quality = 0.99, support = 4.41, residual support = 24.0: O HA GLU- 45 - HN THR 46 3.59 +/- 0.06 65.079% * 98.3739% (0.99 10.0 4.42 24.09) = 99.788% kept HD3 PRO 35 - HN THR 46 11.41 +/- 3.32 11.982% * 1.0161% (0.73 1.0 0.28 0.24) = 0.190% kept HB2 SER 85 - HN THR 46 14.67 +/- 5.68 3.083% * 0.0916% (0.92 1.0 0.02 0.02) = 0.004% HD2 PRO 86 - HN THR 46 15.91 +/- 6.50 4.843% * 0.0562% (0.57 1.0 0.02 0.02) = 0.004% HB3 SER 27 - HN THR 46 15.02 +/- 2.70 2.067% * 0.0990% (1.00 1.0 0.02 0.02) = 0.003% HA2 GLY 114 - HN THR 46 18.11 +/- 6.56 2.001% * 0.0939% (0.95 1.0 0.02 0.02) = 0.003% HD2 PRO 116 - HN THR 46 17.55 +/- 6.34 2.361% * 0.0642% (0.65 1.0 0.02 0.02) = 0.002% HA LYS+ 117 - HN THR 46 18.44 +/- 6.18 6.335% * 0.0221% (0.22 1.0 0.02 0.02) = 0.002% HB3 SER 77 - HN THR 46 16.45 +/- 3.92 1.403% * 0.0939% (0.95 1.0 0.02 0.02) = 0.002% HB3 SER 88 - HN THR 46 18.73 +/- 4.84 0.846% * 0.0890% (0.90 1.0 0.02 0.02) = 0.001% Reference assignment not found: HA LYS+ 44 - HN THR 46 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 717 (3.70, 8.24, 118.99 ppm): 8 chemical-shift based assignments, quality = 0.883, support = 5.6, residual support = 66.5: * O HA LYS+ 81 - HN LYS+ 81 2.81 +/- 0.07 82.222% * 96.3881% (0.88 10.0 5.62 66.79) = 99.598% kept HB3 SER 69 - HN LYS+ 81 12.84 +/- 4.29 9.933% * 3.1643% (0.79 1.0 0.73 0.59) = 0.395% kept HB2 TRP 51 - HN THR 106 17.94 +/- 5.32 2.340% * 0.0833% (0.76 1.0 0.02 0.02) = 0.002% HB3 SER 69 - HN THR 106 19.20 +/- 6.74 1.527% * 0.0753% (0.69 1.0 0.02 0.02) = 0.001% HD2 PRO 52 - HN THR 106 19.12 +/- 6.24 2.251% * 0.0510% (0.47 1.0 0.02 0.02) = 0.001% HB2 TRP 51 - HN LYS+ 81 17.85 +/- 5.71 0.748% * 0.0955% (0.88 1.0 0.02 0.02) = 0.001% HD2 PRO 52 - HN LYS+ 81 18.81 +/- 6.08 0.734% * 0.0585% (0.54 1.0 0.02 0.02) = 0.001% HA LYS+ 81 - HN THR 106 24.40 +/- 6.39 0.245% * 0.0840% (0.77 1.0 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 718 (1.62, 8.24, 118.99 ppm): 18 chemical-shift based assignments, quality = 0.853, support = 2.29, residual support = 1.62: * HG3 LYS+ 78 - HN LYS+ 81 5.01 +/- 1.43 32.530% * 61.1462% (0.88 2.63 1.92) = 84.283% kept HG LEU 43 - HN LYS+ 81 13.50 +/- 5.95 14.518% * 11.1967% (0.82 0.52 0.02) = 6.888% kept HB ILE 68 - HN THR 106 18.33 +/- 8.56 14.158% * 7.6571% (0.71 0.41 0.02) = 4.593% kept HD3 LYS+ 32 - HN LYS+ 81 15.16 +/- 5.60 11.067% * 5.0166% (0.43 0.44 0.02) = 2.353% kept HG2 LYS+ 110 - HN THR 106 12.25 +/- 2.84 3.916% * 6.5541% (0.62 0.40 0.02) = 1.088% kept HB VAL 122 - HN LYS+ 81 12.69 +/- 3.70 3.373% * 2.5399% (0.82 0.12 0.02) = 0.363% kept HB3 ARG+ 22 - HN LYS+ 81 18.26 +/- 5.34 1.526% * 2.1643% (0.12 0.69 0.02) = 0.140% kept HG12 ILE 101 - HN LYS+ 81 17.62 +/- 6.05 6.789% * 0.4183% (0.79 0.02 0.02) = 0.120% kept HG12 ILE 101 - HN THR 106 12.13 +/- 1.70 2.700% * 0.3646% (0.69 0.02 0.02) = 0.042% HB ILE 68 - HN LYS+ 81 14.40 +/- 2.82 1.779% * 0.4305% (0.82 0.02 0.02) = 0.032% HG LEU 23 - HN LYS+ 81 17.78 +/- 5.85 1.556% * 0.3896% (0.74 0.02 0.02) = 0.026% HB VAL 122 - HN THR 106 17.45 +/- 5.67 1.586% * 0.3753% (0.71 0.02 0.02) = 0.025% HG LEU 23 - HN THR 106 17.41 +/- 4.34 0.971% * 0.3395% (0.64 0.02 0.02) = 0.014% HG2 LYS+ 110 - HN LYS+ 81 21.25 +/- 4.86 0.668% * 0.3735% (0.71 0.02 0.02) = 0.011% HG3 LYS+ 78 - HN THR 106 22.81 +/- 6.57 0.592% * 0.4056% (0.77 0.02 0.02) = 0.010% HG LEU 43 - HN THR 106 21.37 +/- 3.58 0.339% * 0.3753% (0.71 0.02 0.02) = 0.005% HB3 ARG+ 22 - HN THR 106 18.49 +/- 5.60 1.520% * 0.0550% (0.10 0.02 0.02) = 0.004% HD3 LYS+ 32 - HN THR 106 23.28 +/- 5.00 0.412% * 0.1979% (0.37 0.02 0.02) = 0.003% Distance limit 4.07 A violated in 1 structures by 0.23 A, kept. Peak 719 (7.54, 8.24, 118.99 ppm): 6 chemical-shift based assignments, quality = 0.675, support = 4.49, residual support = 21.4: * T HN ASP- 82 - HN LYS+ 81 2.67 +/- 0.15 94.041% * 99.0517% (0.68 10.00 4.49 21.39) = 99.995% kept T HN ASP- 82 - HN THR 106 22.95 +/- 6.65 0.425% * 0.8633% (0.59 10.00 0.02 0.02) = 0.004% HD22 ASN 119 - HN LYS+ 81 14.74 +/- 4.28 1.809% * 0.0227% (0.15 1.00 0.02 0.02) = 0.000% HN VAL 65 - HN THR 106 16.70 +/- 6.39 2.031% * 0.0198% (0.13 1.00 0.02 0.02) = 0.000% HN VAL 65 - HN LYS+ 81 15.19 +/- 4.69 1.297% * 0.0227% (0.15 1.00 0.02 0.02) = 0.000% HD22 ASN 119 - HN THR 106 21.64 +/- 5.81 0.397% * 0.0198% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 720 (8.57, 8.24, 118.99 ppm): 6 chemical-shift based assignments, quality = 0.495, support = 6.18, residual support = 28.2: * T HN VAL 80 - HN LYS+ 81 2.69 +/- 0.18 93.384% * 98.6500% (0.50 10.00 6.18 28.17) = 99.990% kept HN THR 39 - HN LYS+ 81 13.50 +/- 6.43 3.817% * 0.0917% (0.46 1.00 0.02 0.02) = 0.004% T HN VAL 80 - HN THR 106 22.26 +/- 5.77 0.325% * 0.9268% (0.47 10.00 0.02 0.02) = 0.003% HN VAL 73 - HN THR 106 19.28 +/- 6.76 1.190% * 0.1189% (0.60 1.00 0.02 0.02) = 0.002% HN VAL 73 - HN LYS+ 81 13.90 +/- 2.72 1.115% * 0.1265% (0.64 1.00 0.02 0.02) = 0.002% HN THR 39 - HN THR 106 24.53 +/- 4.00 0.169% * 0.0861% (0.43 1.00 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 725 (7.20, 8.34, 118.74 ppm): 2 chemical-shift based assignments, quality = 0.913, support = 4.04, residual support = 11.2: * HN TRP 51 - HN GLU- 50 3.44 +/- 0.67 89.582% * 58.8898% (0.91 4.14 11.22) = 92.491% kept HH2 TRP 51 - HN GLU- 50 8.81 +/- 1.11 10.418% * 41.1102% (0.91 2.89 11.22) = 7.509% kept Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 726 (2.35, 8.34, 118.74 ppm): 7 chemical-shift based assignments, quality = 0.482, support = 3.75, residual support = 25.1: O HB3 GLU- 50 - HN GLU- 50 2.77 +/- 0.54 53.924% * 56.6870% (0.37 10.0 3.71 26.12) = 78.284% kept * HG3 GLU- 50 - HN GLU- 50 4.02 +/- 0.51 21.611% * 31.5712% (0.94 1.0 4.42 26.12) = 17.473% kept HA1 GLY 58 - HN GLU- 50 6.20 +/- 2.47 16.477% * 9.0008% (0.63 1.0 1.86 2.70) = 3.798% kept HG2 PRO 112 - HN GLU- 50 13.94 +/- 5.47 6.813% * 2.5422% (0.79 1.0 0.42 0.02) = 0.444% kept HB3 PRO 35 - HN GLU- 50 19.04 +/- 3.51 0.320% * 0.1418% (0.93 1.0 0.02 0.02) = 0.001% HB2 TYR 83 - HN GLU- 50 16.87 +/- 3.22 0.429% * 0.0336% (0.22 1.0 0.02 0.02) = 0.000% HB2 LYS+ 78 - HN GLU- 50 18.19 +/- 4.69 0.427% * 0.0233% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 727 (1.73, 8.34, 118.74 ppm): 5 chemical-shift based assignments, quality = 0.881, support = 2.27, residual support = 2.95: HB ILE 48 - HN GLU- 50 3.43 +/- 0.89 64.126% * 75.3674% (0.89 2.33 3.04) = 96.112% kept HB3 LEU 23 - HN GLU- 50 9.38 +/- 1.84 7.840% * 23.4035% (0.76 0.85 0.74) = 3.649% kept HB2 LYS+ 117 - HN GLU- 50 19.72 +/- 6.01 12.553% * 0.5248% (0.72 0.02 0.02) = 0.131% kept HB2 GLN 16 - HN GLU- 50 19.27 +/- 4.98 7.779% * 0.3802% (0.52 0.02 0.02) = 0.059% HB2 LEU 17 - HN GLU- 50 16.88 +/- 4.69 7.702% * 0.3240% (0.44 0.02 0.02) = 0.050% Reference assignment not found: HB3 GLU- 50 - HN GLU- 50 Distance limit 4.65 A violated in 0 structures by 0.01 A, kept. Peak 728 (2.22, 8.34, 118.74 ppm): 18 chemical-shift based assignments, quality = 0.98, support = 5.11, residual support = 25.7: * O HB2 GLU- 50 - HN GLU- 50 3.04 +/- 0.50 50.433% * 91.8355% (0.99 10.0 5.17 26.12) = 98.324% kept HA1 GLY 58 - HN GLU- 50 6.20 +/- 2.47 19.629% * 3.2256% (0.37 1.0 1.86 2.70) = 1.344% kept HG2 PRO 112 - HN GLU- 50 13.94 +/- 5.47 4.515% * 1.9390% (0.99 1.0 0.42 0.02) = 0.186% kept HB3 PRO 52 - HN GLU- 50 9.02 +/- 0.95 2.477% * 2.1475% (0.83 1.0 0.56 0.02) = 0.113% kept HG2 GLU- 64 - HN GLU- 50 9.95 +/- 3.25 7.080% * 0.0824% (0.89 1.0 0.02 0.02) = 0.012% HG3 GLU- 64 - HN GLU- 50 9.40 +/- 2.78 5.933% * 0.0541% (0.58 1.0 0.02 0.02) = 0.007% HG3 GLN 102 - HN GLU- 50 11.30 +/- 4.18 3.172% * 0.0869% (0.94 1.0 0.02 0.02) = 0.006% HG3 MET 97 - HN GLU- 50 14.74 +/- 2.78 1.198% * 0.0900% (0.97 1.0 0.02 0.02) = 0.002% HG3 GLU- 109 - HN GLU- 50 17.74 +/- 5.31 0.667% * 0.0797% (0.86 1.0 0.02 0.02) = 0.001% HG3 GLU- 56 - HN GLU- 50 11.65 +/- 2.62 1.243% * 0.0378% (0.41 1.0 0.02 0.02) = 0.001% HG3 GLU- 18 - HN GLU- 50 16.87 +/- 2.31 0.478% * 0.0910% (0.98 1.0 0.02 0.02) = 0.001% HG2 GLU- 56 - HN GLU- 50 11.28 +/- 2.62 1.401% * 0.0283% (0.31 1.0 0.02 0.02) = 0.001% HG3 GLN 16 - HN GLU- 50 19.19 +/- 4.16 0.520% * 0.0631% (0.68 1.0 0.02 0.02) = 0.001% HB3 PRO 35 - HN GLU- 50 19.04 +/- 3.51 0.370% * 0.0743% (0.80 1.0 0.02 0.02) = 0.001% HG3 MET 126 - HN GLU- 50 26.33 +/- 5.10 0.188% * 0.0848% (0.91 1.0 0.02 0.02) = 0.000% HB3 ASN 15 - HN GLU- 50 20.55 +/- 3.83 0.308% * 0.0204% (0.22 1.0 0.02 0.02) = 0.000% HG3 GLU- 10 - HN GLU- 50 23.31 +/- 5.49 0.198% * 0.0313% (0.34 1.0 0.02 0.02) = 0.000% HG2 MET 126 - HN GLU- 50 26.75 +/- 5.44 0.190% * 0.0283% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 729 (4.46, 8.34, 118.74 ppm): 8 chemical-shift based assignments, quality = 0.954, support = 4.42, residual support = 26.1: * O HA GLU- 50 - HN GLU- 50 2.63 +/- 0.27 91.414% * 99.6050% (0.95 10.0 4.42 26.12) = 99.994% kept HA GLN 102 - HN GLU- 50 11.76 +/- 3.94 2.623% * 0.0826% (0.79 1.0 0.02 0.02) = 0.002% HA ILE 100 - HN GLU- 50 10.90 +/- 2.93 2.356% * 0.0826% (0.79 1.0 0.02 0.02) = 0.002% HA MET 118 - HN GLU- 50 19.98 +/- 5.57 0.604% * 0.0862% (0.83 1.0 0.02 0.02) = 0.001% HA LYS+ 32 - HN GLU- 50 15.86 +/- 2.12 0.601% * 0.0424% (0.41 1.0 0.02 0.02) = 0.000% HB THR 24 - HN GLU- 50 13.38 +/- 2.47 1.143% * 0.0204% (0.20 1.0 0.02 0.02) = 0.000% HA LYS+ 111 - HN GLU- 50 16.24 +/- 5.34 1.117% * 0.0181% (0.17 1.0 0.02 0.02) = 0.000% HA MET 126 - HN GLU- 50 26.41 +/- 5.15 0.142% * 0.0626% (0.60 1.0 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 730 (3.96, 8.34, 118.74 ppm): 3 chemical-shift based assignments, quality = 0.468, support = 0.02, residual support = 0.02: HA1 GLY 114 - HN GLU- 50 18.29 +/- 5.91 34.088% * 43.8022% (0.56 0.02 0.02) = 43.143% kept HA LEU 74 - HN GLU- 50 15.98 +/- 2.88 41.739% * 34.6865% (0.44 0.02 0.02) = 41.833% kept HA1 GLY 92 - HN GLU- 50 20.64 +/- 4.36 24.173% * 21.5112% (0.27 0.02 0.02) = 15.024% kept Distance limit 5.21 A violated in 20 structures by 8.37 A, eliminated. Peak unassigned. Peak 731 (8.33, 8.34, 118.74 ppm): 1 diagonal assignment: * HN GLU- 50 - HN GLU- 50 (0.83) kept Peak 732 (4.07, 8.34, 118.74 ppm): 6 chemical-shift based assignments, quality = 0.791, support = 3.83, residual support = 10.6: * HB2 SER 49 - HN GLU- 50 3.89 +/- 0.44 47.523% * 63.7152% (0.97 3.65 10.58) = 64.072% kept HB3 SER 49 - HN GLU- 50 3.88 +/- 0.73 47.876% * 35.4495% (0.47 4.16 10.58) = 35.913% kept HB THR 38 - HN GLU- 50 15.86 +/- 2.37 0.977% * 0.2975% (0.83 0.02 0.02) = 0.006% HA THR 24 - HN GLU- 50 13.27 +/- 2.16 2.192% * 0.0793% (0.22 0.02 0.02) = 0.004% HA VAL 125 - HN GLU- 50 23.70 +/- 4.58 0.389% * 0.3369% (0.94 0.02 0.02) = 0.003% HB3 SER 85 - HN GLU- 50 17.53 +/- 3.86 1.044% * 0.1215% (0.34 0.02 0.02) = 0.003% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 733 (1.52, 8.24, 118.79 ppm): 9 chemical-shift based assignments, quality = 0.542, support = 0.02, residual support = 0.02: HD3 LYS+ 108 - HN THR 106 9.37 +/- 1.69 30.824% * 10.6289% (0.36 0.02 0.02) = 27.493% kept HG3 LYS+ 72 - HN LYS+ 81 15.13 +/- 3.89 12.110% * 22.3360% (0.77 0.02 0.02) = 22.698% kept HB2 LYS+ 72 - HN LYS+ 81 14.71 +/- 3.44 11.635% * 19.6786% (0.68 0.02 0.02) = 19.213% kept HG3 LYS+ 72 - HN THR 106 20.02 +/- 7.50 11.360% * 14.2522% (0.49 0.02 0.02) = 13.586% kept HB2 LYS+ 72 - HN THR 106 19.51 +/- 6.92 9.639% * 12.5566% (0.43 0.02 0.02) = 10.156% kept HD3 LYS+ 108 - HN LYS+ 81 22.60 +/- 4.97 3.299% * 16.6576% (0.57 0.02 0.02) = 4.612% kept HD3 LYS+ 108 - HN GLU- 45 19.92 +/- 6.14 9.313% * 1.1044% (0.04 0.02 0.02) = 0.863% kept HG3 LYS+ 72 - HN GLU- 45 18.44 +/- 3.83 5.695% * 1.4809% (0.05 0.02 0.02) = 0.708% kept HB2 LYS+ 72 - HN GLU- 45 17.44 +/- 3.67 6.125% * 1.3047% (0.04 0.02 0.02) = 0.671% kept Reference assignment not found: QG2 VAL 80 - HN LYS+ 81 Distance limit 5.03 A violated in 17 structures by 2.87 A, eliminated. Peak unassigned. Peak 734 (4.50, 8.23, 118.79 ppm): 24 chemical-shift based assignments, quality = 0.767, support = 3.06, residual support = 8.87: HB THR 79 - HN LYS+ 81 3.83 +/- 0.54 39.073% * 80.8029% (0.79 3.09 8.55) = 95.830% kept * HB THR 46 - HN GLU- 45 4.75 +/- 0.91 25.218% * 3.6698% (0.03 3.42 24.09) = 2.809% kept HA LYS+ 32 - HN LYS+ 81 16.20 +/- 5.36 3.429% * 7.0865% (0.49 0.44 0.02) = 0.738% kept HA SER 77 - HN LYS+ 81 9.36 +/- 0.81 2.841% * 5.6233% (0.84 0.20 0.02) = 0.485% kept HB THR 46 - HN LYS+ 81 15.71 +/- 6.01 7.091% * 0.2126% (0.32 0.02 0.02) = 0.046% HA CYS 123 - HN THR 106 19.37 +/- 6.65 2.264% * 0.2829% (0.43 0.02 0.02) = 0.019% HA SER 77 - HN THR 106 20.09 +/- 6.88 2.153% * 0.2829% (0.43 0.02 0.02) = 0.018% HA CYS 123 - HN LYS+ 81 15.89 +/- 3.49 1.011% * 0.5552% (0.84 0.02 0.02) = 0.017% HA GLN 102 - HN THR 106 9.96 +/- 1.39 3.021% * 0.0643% (0.10 0.02 0.02) = 0.006% HA ILE 100 - HN LYS+ 81 18.77 +/- 5.04 1.176% * 0.1261% (0.19 0.02 0.02) = 0.005% HB THR 79 - HN THR 106 22.67 +/- 6.12 0.419% * 0.2664% (0.40 0.02 0.02) = 0.003% HA MET 126 - HN THR 106 23.11 +/- 7.52 0.929% * 0.1083% (0.16 0.02 0.02) = 0.003% HB THR 46 - HN THR 106 20.56 +/- 5.88 0.902% * 0.1083% (0.16 0.02 0.02) = 0.003% HA ILE 100 - HN THR 106 13.50 +/- 2.51 1.468% * 0.0643% (0.10 0.02 0.02) = 0.003% HA GLN 102 - HN LYS+ 81 21.11 +/- 5.72 0.696% * 0.1261% (0.19 0.02 0.02) = 0.003% HA SER 77 - HN GLU- 45 15.63 +/- 3.85 1.429% * 0.0560% (0.08 0.02 0.02) = 0.002% HB THR 79 - HN GLU- 45 15.74 +/- 5.48 1.516% * 0.0528% (0.08 0.02 0.02) = 0.002% HA MET 126 - HN LYS+ 81 22.31 +/- 4.20 0.332% * 0.2126% (0.32 0.02 0.02) = 0.002% HA LYS+ 32 - HN GLU- 45 13.31 +/- 2.27 1.489% * 0.0324% (0.05 0.02 0.02) = 0.001% HA LYS+ 32 - HN THR 106 23.74 +/- 4.76 0.292% * 0.1634% (0.25 0.02 0.02) = 0.001% HA CYS 123 - HN GLU- 45 19.10 +/- 4.68 0.781% * 0.0560% (0.08 0.02 0.02) = 0.001% HA ILE 100 - HN GLU- 45 13.85 +/- 3.15 1.335% * 0.0127% (0.02 0.02 0.02) = 0.001% HA GLN 102 - HN GLU- 45 16.00 +/- 3.59 0.904% * 0.0127% (0.02 0.02 0.02) = 0.000% HA MET 126 - HN GLU- 45 25.71 +/- 5.29 0.230% * 0.0215% (0.03 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 735 (2.25, 8.24, 118.79 ppm): 60 chemical-shift based assignments, quality = 0.372, support = 5.1, residual support = 24.0: * HB VAL 80 - HN LYS+ 81 3.87 +/- 0.43 17.963% * 54.5845% (0.36 5.69 28.17) = 82.364% kept HG3 GLU- 107 - HN THR 106 6.18 +/- 1.00 5.975% * 30.3408% (0.47 2.44 4.78) = 15.229% kept HG2 PRO 112 - HN GLU- 45 13.74 +/- 5.62 3.191% * 2.8238% (0.06 1.84 2.57) = 0.757% kept HB2 GLU- 50 - HN GLU- 45 8.23 +/- 2.61 3.807% * 1.1091% (0.01 4.65 8.64) = 0.355% kept HB3 PRO 35 - HN GLU- 45 13.19 +/- 3.98 4.146% * 0.7770% (0.05 0.55 0.15) = 0.271% kept HG3 GLU- 109 - HN THR 106 10.01 +/- 2.45 2.628% * 0.7112% (0.21 0.13 0.02) = 0.157% kept HG2 GLU- 64 - HN GLU- 45 10.71 +/- 3.50 4.651% * 0.3561% (0.04 0.35 0.02) = 0.139% kept HB3 PRO 112 - HN GLU- 45 14.46 +/- 6.36 4.995% * 0.2840% (0.01 0.75 2.57) = 0.119% kept HB VAL 80 - HN GLU- 45 13.59 +/- 5.80 4.362% * 0.2860% (0.02 0.45 0.35) = 0.105% kept HB3 LYS+ 117 - HN GLU- 45 18.15 +/- 6.30 4.220% * 0.2732% (0.02 0.52 0.02) = 0.097% HB3 ASN 15 - HN LYS+ 81 17.50 +/- 6.31 0.813% * 0.4572% (0.87 0.02 0.02) = 0.031% HG3 GLU- 75 - HN LYS+ 81 10.43 +/- 2.77 2.277% * 0.1591% (0.30 0.02 0.02) = 0.030% HB3 LYS+ 117 - HN LYS+ 81 17.93 +/- 5.48 1.956% * 0.1591% (0.30 0.02 0.02) = 0.026% HG2 GLU- 64 - HN LYS+ 81 17.21 +/- 6.01 0.905% * 0.3070% (0.58 0.02 0.02) = 0.023% HB3 PRO 35 - HN LYS+ 81 17.53 +/- 5.77 0.644% * 0.4239% (0.80 0.02 0.02) = 0.023% HG3 GLU- 64 - HN GLU- 45 10.19 +/- 3.27 2.072% * 0.1293% (0.02 0.24 0.02) = 0.023% HG3 GLU- 54 - HN LYS+ 81 20.73 +/- 8.45 0.626% * 0.3564% (0.68 0.02 0.02) = 0.019% HG3 GLN 102 - HN THR 106 10.54 +/- 2.81 2.543% * 0.0827% (0.16 0.02 0.02) = 0.018% HG2 PRO 112 - HN THR 106 14.25 +/- 3.66 0.676% * 0.2949% (0.56 0.02 0.02) = 0.017% HG2 PRO 112 - HN LYS+ 81 15.81 +/- 3.83 0.396% * 0.4621% (0.88 0.02 0.02) = 0.015% HG3 GLU- 56 - HN LYS+ 81 19.69 +/- 7.80 0.458% * 0.3896% (0.74 0.02 0.02) = 0.015% HG3 GLU- 64 - HN LYS+ 81 16.96 +/- 6.11 1.037% * 0.1616% (0.31 0.02 0.02) = 0.014% HG2 GLU- 56 - HN LYS+ 81 19.93 +/- 7.55 0.355% * 0.4305% (0.82 0.02 0.02) = 0.013% HA1 GLY 58 - HN LYS+ 81 17.19 +/- 6.43 0.660% * 0.2009% (0.38 0.02 0.02) = 0.011% HG2 GLU- 64 - HN THR 106 16.90 +/- 6.19 0.519% * 0.1959% (0.37 0.02 0.02) = 0.009% HB3 PRO 52 - HN THR 106 21.03 +/- 6.91 0.777% * 0.1223% (0.23 0.02 0.02) = 0.008% HG3 GLU- 10 - HN LYS+ 81 20.59 +/- 5.74 0.225% * 0.4183% (0.79 0.02 0.02) = 0.008% HG2 GLU- 56 - HN GLU- 45 14.28 +/- 5.26 3.082% * 0.0285% (0.05 0.02 0.02) = 0.007% HG3 GLU- 107 - HN LYS+ 81 23.35 +/- 6.26 0.216% * 0.3896% (0.74 0.02 0.02) = 0.007% HG3 GLU- 56 - HN GLU- 45 14.34 +/- 5.24 3.025% * 0.0258% (0.05 0.02 0.02) = 0.007% HG3 GLU- 54 - HN GLU- 45 15.66 +/- 4.35 3.271% * 0.0236% (0.04 0.02 0.02) = 0.006% HG3 GLU- 54 - HN THR 106 23.57 +/- 6.53 0.330% * 0.2274% (0.43 0.02 0.02) = 0.006% HG3 GLU- 18 - HN LYS+ 81 15.73 +/- 5.34 0.726% * 0.0923% (0.17 0.02 0.02) = 0.006% HG3 GLU- 64 - HN THR 106 16.66 +/- 5.89 0.623% * 0.1031% (0.20 0.02 0.02) = 0.005% HB3 PRO 52 - HN LYS+ 81 20.27 +/- 6.85 0.307% * 0.1917% (0.36 0.02 0.02) = 0.005% HG3 GLU- 109 - HN GLU- 45 18.51 +/- 6.48 4.549% * 0.0116% (0.02 0.02 0.02) = 0.004% HG3 GLU- 75 - HN THR 106 18.16 +/- 5.50 0.520% * 0.1015% (0.19 0.02 0.02) = 0.004% HG3 GLU- 56 - HN THR 106 22.97 +/- 5.18 0.184% * 0.2486% (0.47 0.02 0.02) = 0.004% HB3 PRO 112 - HN THR 106 15.35 +/- 3.67 0.614% * 0.0729% (0.14 0.02 0.02) = 0.004% HG2 GLU- 56 - HN THR 106 22.80 +/- 4.80 0.159% * 0.2747% (0.52 0.02 0.02) = 0.004% HB3 PRO 112 - HN LYS+ 81 16.46 +/- 3.82 0.382% * 0.1142% (0.22 0.02 0.02) = 0.004% HG3 GLU- 109 - HN LYS+ 81 21.23 +/- 6.21 0.240% * 0.1750% (0.33 0.02 0.02) = 0.004% HA1 GLY 58 - HN GLU- 45 10.47 +/- 2.84 2.741% * 0.0133% (0.03 0.02 0.02) = 0.003% HB2 GLU- 50 - HN THR 106 17.00 +/- 5.65 0.792% * 0.0459% (0.09 0.02 0.02) = 0.003% HG3 GLN 102 - HN LYS+ 81 21.16 +/- 5.76 0.267% * 0.1297% (0.25 0.02 0.02) = 0.003% HA1 GLY 58 - HN THR 106 18.32 +/- 4.00 0.267% * 0.1282% (0.24 0.02 0.02) = 0.003% HB3 ASN 15 - HN THR 106 27.71 +/- 5.77 0.101% * 0.2917% (0.55 0.02 0.02) = 0.002% HB VAL 80 - HN THR 106 22.42 +/- 6.23 0.227% * 0.1223% (0.23 0.02 0.02) = 0.002% HB2 GLU- 50 - HN LYS+ 81 18.19 +/- 5.60 0.374% * 0.0720% (0.14 0.02 0.02) = 0.002% HG3 GLU- 10 - HN THR 106 30.81 +/- 7.52 0.066% * 0.2669% (0.51 0.02 0.02) = 0.001% HB3 LYS+ 117 - HN THR 106 22.75 +/- 5.60 0.166% * 0.1015% (0.19 0.02 0.02) = 0.001% HB3 PRO 35 - HN THR 106 28.71 +/- 3.66 0.060% * 0.2705% (0.51 0.02 0.02) = 0.001% HG3 GLU- 10 - HN GLU- 45 19.73 +/- 6.00 0.455% * 0.0277% (0.05 0.02 0.02) = 0.001% HB3 ASN 15 - HN GLU- 45 17.02 +/- 3.53 0.357% * 0.0303% (0.06 0.02 0.02) = 0.001% HB3 PRO 52 - HN GLU- 45 13.16 +/- 3.37 0.844% * 0.0127% (0.02 0.02 0.02) = 0.001% HG3 GLU- 18 - HN THR 106 24.19 +/- 4.56 0.135% * 0.0589% (0.11 0.02 0.02) = 0.001% HG3 GLU- 107 - HN GLU- 45 20.93 +/- 5.81 0.259% * 0.0258% (0.05 0.02 0.02) = 0.001% HG3 GLU- 75 - HN GLU- 45 14.67 +/- 3.01 0.482% * 0.0105% (0.02 0.02 0.02) = 0.000% HG3 GLN 102 - HN GLU- 45 15.49 +/- 3.92 0.587% * 0.0086% (0.02 0.02 0.02) = 0.000% HG3 GLU- 18 - HN GLU- 45 13.05 +/- 2.40 0.712% * 0.0061% (0.01 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 737 (2.48, 8.24, 118.79 ppm): 21 chemical-shift based assignments, quality = 0.0375, support = 5.29, residual support = 68.4: HG3 GLU- 45 - HN GLU- 45 3.16 +/- 0.87 46.816% * 44.0465% (0.03 5.71 74.77) = 91.397% kept HG3 PRO 35 - HN GLU- 45 12.68 +/- 4.23 13.040% * 5.9032% (0.04 0.55 0.15) = 3.412% kept HG2 PRO 112 - HN GLU- 45 13.74 +/- 5.62 5.156% * 11.7303% (0.03 1.84 2.57) = 2.680% kept HB3 PRO 35 - HN GLU- 45 13.19 +/- 3.98 3.793% * 3.6322% (0.03 0.55 0.15) = 0.611% kept HB VAL 40 - HN GLU- 45 7.98 +/- 1.47 7.644% * 1.1745% (0.05 0.10 0.02) = 0.398% kept HB VAL 40 - HN LYS+ 81 14.57 +/- 5.10 2.048% * 3.6919% (0.74 0.02 0.02) = 0.335% kept HA1 GLY 58 - HN LYS+ 81 17.19 +/- 6.43 1.216% * 3.8358% (0.77 0.02 0.02) = 0.207% kept HG3 MET 118 - HN LYS+ 81 16.75 +/- 5.37 1.212% * 3.2096% (0.64 0.02 0.02) = 0.172% kept HG3 PRO 35 - HN LYS+ 81 16.92 +/- 6.02 1.111% * 3.2096% (0.64 0.02 0.02) = 0.158% kept HA1 GLY 58 - HN GLU- 45 10.47 +/- 2.84 11.228% * 0.2543% (0.05 0.02 0.02) = 0.127% kept HG3 GLU- 45 - HN LYS+ 81 16.71 +/- 5.32 1.186% * 2.3255% (0.46 0.02 0.02) = 0.122% kept HG2 PRO 112 - HN THR 106 14.25 +/- 3.66 1.556% * 1.2250% (0.24 0.02 0.02) = 0.084% HB3 PRO 35 - HN LYS+ 81 17.53 +/- 5.77 0.918% * 1.9816% (0.40 0.02 0.02) = 0.081% HG2 PRO 112 - HN LYS+ 81 15.81 +/- 3.83 0.784% * 1.9198% (0.38 0.02 0.02) = 0.067% HA1 GLY 58 - HN THR 106 18.32 +/- 4.00 0.552% * 2.4476% (0.49 0.02 0.02) = 0.060% HB VAL 40 - HN THR 106 23.05 +/- 4.39 0.242% * 2.3557% (0.47 0.02 0.02) = 0.025% HG3 GLU- 45 - HN THR 106 20.66 +/- 5.73 0.334% * 1.4838% (0.30 0.02 0.02) = 0.022% HG3 MET 118 - HN THR 106 23.44 +/- 5.43 0.233% * 2.0480% (0.41 0.02 0.02) = 0.021% HG3 PRO 35 - HN THR 106 28.15 +/- 3.58 0.097% * 2.0480% (0.41 0.02 0.02) = 0.009% HG3 MET 118 - HN GLU- 45 19.12 +/- 6.20 0.735% * 0.2128% (0.04 0.02 0.02) = 0.007% HB3 PRO 35 - HN THR 106 28.71 +/- 3.66 0.099% * 1.2644% (0.25 0.02 0.02) = 0.006% Reference assignment not found: HB3 LYS+ 81 - HN LYS+ 81 Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 739 (0.94, 8.25, 118.79 ppm): 22 chemical-shift based assignments, quality = 0.598, support = 3.52, residual support = 13.8: QG2 VAL 80 - HN LYS+ 81 3.41 +/- 0.69 24.986% * 35.2759% (0.42 5.05 28.17) = 39.008% kept * QG1 VAL 105 - HN THR 106 3.53 +/- 0.79 25.837% * 30.3930% (0.72 2.51 4.57) = 34.753% kept QG2 VAL 105 - HN THR 106 3.75 +/- 0.60 18.975% * 30.9382% (0.71 2.58 4.57) = 25.982% kept HG12 ILE 68 - HN THR 106 17.60 +/- 8.34 13.685% * 0.2019% (0.60 0.02 0.02) = 0.122% kept HB2 ARG+ 84 - HN LYS+ 81 7.43 +/- 1.76 5.082% * 0.2116% (0.63 0.02 0.27) = 0.048% HG3 LYS+ 110 - HN THR 106 12.04 +/- 2.93 2.638% * 0.1847% (0.55 0.02 0.02) = 0.022% QD1 LEU 17 - HN LYS+ 81 11.95 +/- 4.64 1.254% * 0.2154% (0.64 0.02 0.02) = 0.012% QG2 VAL 62 - HN THR 106 14.40 +/- 4.68 0.912% * 0.2019% (0.60 0.02 0.02) = 0.008% QG2 VAL 73 - HN LYS+ 81 11.22 +/- 2.15 1.027% * 0.1567% (0.47 0.02 0.02) = 0.007% QG2 ILE 29 - HN LYS+ 81 12.59 +/- 4.20 1.031% * 0.1483% (0.44 0.02 0.02) = 0.007% QG2 VAL 62 - HN LYS+ 81 14.40 +/- 4.19 0.650% * 0.1803% (0.54 0.02 0.02) = 0.005% HG12 ILE 68 - HN LYS+ 81 14.34 +/- 3.02 0.640% * 0.1803% (0.54 0.02 0.02) = 0.005% QG2 VAL 73 - HN THR 106 16.10 +/- 5.81 0.528% * 0.1755% (0.52 0.02 0.02) = 0.004% QG2 ILE 29 - HN THR 106 15.51 +/- 3.06 0.428% * 0.1660% (0.49 0.02 0.02) = 0.003% QD1 LEU 17 - HN THR 106 19.63 +/- 4.80 0.222% * 0.2412% (0.72 0.02 0.02) = 0.002% QG2 VAL 99 - HN THR 106 13.09 +/- 2.23 0.569% * 0.0746% (0.22 0.02 0.02) = 0.002% QG2 VAL 105 - HN LYS+ 81 19.47 +/- 5.24 0.194% * 0.2139% (0.64 0.02 0.02) = 0.002% QG2 VAL 99 - HN LYS+ 81 13.55 +/- 4.43 0.620% * 0.0666% (0.20 0.02 0.02) = 0.002% QG2 VAL 80 - HN THR 106 19.02 +/- 4.69 0.256% * 0.1564% (0.47 0.02 0.02) = 0.002% HB2 ARG+ 84 - HN THR 106 23.61 +/- 6.46 0.149% * 0.2369% (0.71 0.02 0.02) = 0.002% QG1 VAL 105 - HN LYS+ 81 20.12 +/- 5.18 0.151% * 0.2158% (0.64 0.02 0.02) = 0.001% HG3 LYS+ 110 - HN LYS+ 81 21.29 +/- 4.53 0.166% * 0.1649% (0.49 0.02 0.02) = 0.001% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 741 (7.56, 7.57, 118.56 ppm): 1 diagonal assignment: * HN VAL 65 - HN VAL 65 (0.94) kept Peak 742 (0.70, 7.57, 118.56 ppm): 10 chemical-shift based assignments, quality = 0.964, support = 1.17, residual support = 1.25: QG2 ILE 101 - HN VAL 65 10.43 +/- 5.60 18.591% * 64.8542% (1.00 1.44 1.89) = 61.264% kept QG2 ILE 48 - HN VAL 65 7.47 +/- 3.00 23.542% * 31.3926% (0.93 0.75 0.25) = 37.553% kept QG2 THR 96 - HN VAL 65 14.72 +/- 4.43 5.894% * 0.8934% (0.99 0.02 0.02) = 0.268% kept QG2 ILE 68 - HN VAL 65 10.31 +/- 1.22 8.164% * 0.4742% (0.53 0.02 0.02) = 0.197% kept HG LEU 74 - HN VAL 65 11.22 +/- 1.79 6.024% * 0.5467% (0.61 0.02 0.02) = 0.167% kept QD1 ILE 19 - HN VAL 65 13.05 +/- 3.02 5.108% * 0.5467% (0.61 0.02 0.02) = 0.142% kept QG1 VAL 40 - HN VAL 65 11.16 +/- 3.85 13.241% * 0.2007% (0.22 0.02 0.02) = 0.135% kept QD1 ILE 68 - HN VAL 65 8.84 +/- 1.54 12.553% * 0.1784% (0.20 0.02 0.02) = 0.114% kept QG2 VAL 94 - HN VAL 65 15.03 +/- 3.58 3.942% * 0.4742% (0.53 0.02 0.02) = 0.095% HG12 ILE 19 - HN VAL 65 16.06 +/- 3.62 2.940% * 0.4388% (0.49 0.02 0.02) = 0.066% Distance limit 4.34 A violated in 8 structures by 1.14 A, kept. Peak 743 (2.00, 7.57, 118.56 ppm): 15 chemical-shift based assignments, quality = 0.755, support = 0.987, residual support = 0.755: HG2 PRO 86 - HN VAL 65 17.92 +/- 6.66 12.326% * 46.6737% (0.90 1.17 0.66) = 46.517% kept HG2 PRO 112 - HN VAL 65 10.23 +/- 4.95 11.987% * 26.1379% (0.53 1.10 0.88) = 25.334% kept HG3 PRO 112 - HN VAL 65 10.36 +/- 5.59 14.681% * 21.3118% (0.76 0.63 0.88) = 25.297% kept HB3 GLU- 75 - HN VAL 65 11.15 +/- 4.26 12.204% * 1.3004% (0.24 0.12 0.02) = 1.283% kept HB3 MET 118 - HN VAL 65 15.95 +/- 5.41 8.035% * 0.7408% (0.83 0.02 0.02) = 0.481% kept HG2 PRO 116 - HN VAL 65 14.49 +/- 5.54 9.900% * 0.4317% (0.49 0.02 0.02) = 0.346% kept HB2 LYS+ 108 - HN VAL 65 15.74 +/- 5.53 2.907% * 0.6440% (0.73 0.02 0.02) = 0.151% kept HB VAL 73 - HN VAL 65 11.94 +/- 3.93 10.601% * 0.1755% (0.20 0.02 0.02) = 0.150% kept HB2 GLU- 18 - HN VAL 65 16.66 +/- 3.74 1.903% * 0.6440% (0.73 0.02 0.02) = 0.099% HB2 HIS+ 14 - HN VAL 65 21.59 +/- 5.38 1.546% * 0.7408% (0.83 0.02 0.02) = 0.093% HB3 GLU- 107 - HN VAL 65 17.06 +/- 5.60 2.774% * 0.3976% (0.45 0.02 0.02) = 0.089% HB3 GLU- 54 - HN VAL 65 17.02 +/- 5.37 6.163% * 0.1368% (0.15 0.02 0.02) = 0.068% HB3 PRO 31 - HN VAL 65 17.24 +/- 5.29 1.856% * 0.2466% (0.28 0.02 0.02) = 0.037% HG3 PRO 104 - HN VAL 65 15.92 +/- 5.24 2.004% * 0.2211% (0.25 0.02 0.02) = 0.036% HB3 GLU- 10 - HN VAL 65 23.16 +/- 5.06 1.114% * 0.1974% (0.22 0.02 0.02) = 0.018% Reference assignment not found: HG2 GLU- 64 - HN VAL 65 Distance limit 4.21 A violated in 5 structures by 1.09 A, kept. Peak 744 (7.39, 7.57, 118.56 ppm): 2 chemical-shift based assignments, quality = 0.922, support = 2.39, residual support = 8.35: * T HN GLU- 64 - HN VAL 65 3.47 +/- 0.79 93.764% * 99.9786% (0.92 10.00 2.39 8.35) = 99.999% kept HE22 GLN 102 - HN VAL 65 13.14 +/- 5.21 6.236% * 0.0214% (0.20 1.00 0.02 0.02) = 0.001% Distance limit 4.43 A violated in 0 structures by 0.01 A, kept. Peak 745 (4.19, 7.57, 118.56 ppm): 4 chemical-shift based assignments, quality = 0.789, support = 1.42, residual support = 0.02: HB3 SER 49 - HN VAL 65 11.79 +/- 4.02 34.935% * 97.2707% (0.79 1.45 0.02) = 98.082% kept HA VAL 73 - HN VAL 65 12.04 +/- 2.94 35.210% * 1.0277% (0.61 0.02 0.02) = 1.044% kept HA ASP- 82 - HN VAL 65 16.16 +/- 4.84 21.334% * 1.2304% (0.73 0.02 0.02) = 0.758% kept HA GLU- 12 - HN VAL 65 23.61 +/- 5.14 8.520% * 0.4711% (0.28 0.02 0.02) = 0.116% kept Reference assignment not found: HA GLU- 64 - HN VAL 65 Distance limit 4.88 A violated in 16 structures by 4.00 A, eliminated. Peak unassigned. Peak 746 (4.24, 7.57, 118.56 ppm): 17 chemical-shift based assignments, quality = 0.341, support = 2.31, residual support = 8.28: O HA GLU- 64 - HN VAL 65 2.88 +/- 0.55 52.028% * 88.5964% (0.34 10.0 2.32 8.35) = 99.193% kept HB3 SER 49 - HN VAL 65 11.79 +/- 4.02 2.964% * 7.2797% (0.39 1.0 1.45 0.02) = 0.464% kept HA SER 49 - HN VAL 65 11.44 +/- 4.27 6.601% * 1.4291% (0.80 1.0 0.14 0.02) = 0.203% kept HA GLU- 56 - HN VAL 65 13.96 +/- 5.19 8.995% * 0.1680% (0.65 1.0 0.02 0.02) = 0.033% HA ASN 76 - HN VAL 65 12.90 +/- 4.00 7.105% * 0.1886% (0.73 1.0 0.02 0.02) = 0.029% HA GLU- 75 - HN VAL 65 11.58 +/- 3.95 10.228% * 0.0975% (0.37 1.0 0.02 0.02) = 0.021% HA PRO 59 - HN VAL 65 10.89 +/- 3.03 2.601% * 0.2507% (0.96 1.0 0.02 0.02) = 0.014% HA GLU- 54 - HN VAL 65 16.62 +/- 5.52 2.129% * 0.2546% (0.98 1.0 0.02 0.02) = 0.012% HA ALA 42 - HN VAL 65 12.36 +/- 3.29 1.571% * 0.2253% (0.87 1.0 0.02 0.02) = 0.008% HA ASN 119 - HN VAL 65 14.20 +/- 4.80 1.956% * 0.1784% (0.69 1.0 0.02 0.02) = 0.008% HA LYS+ 108 - HN VAL 65 15.46 +/- 5.30 1.055% * 0.2546% (0.98 1.0 0.02 0.02) = 0.006% HA GLU- 109 - HN VAL 65 15.30 +/- 5.55 1.094% * 0.1575% (0.61 1.0 0.02 0.02) = 0.004% HA GLU- 107 - HN VAL 65 17.06 +/- 5.47 0.703% * 0.1784% (0.69 1.0 0.02 0.02) = 0.003% HA GLU- 18 - HN VAL 65 17.00 +/- 3.72 0.393% * 0.1985% (0.76 1.0 0.02 0.02) = 0.002% HA GLU- 10 - HN VAL 65 23.67 +/- 5.28 0.156% * 0.2546% (0.98 1.0 0.02 0.02) = 0.001% HA ALA 11 - HN VAL 65 24.09 +/- 5.13 0.159% * 0.2080% (0.80 1.0 0.02 0.02) = 0.001% HA GLU- 12 - HN VAL 65 23.61 +/- 5.14 0.261% * 0.0802% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 747 (2.10, 7.57, 118.56 ppm): 17 chemical-shift based assignments, quality = 0.951, support = 1.21, residual support = 1.71: * O HB VAL 65 - HN VAL 65 3.09 +/- 0.46 32.883% * 68.2036% (1.00 10.0 1.00 0.87) = 86.733% kept HG3 GLU- 64 - HN VAL 65 4.51 +/- 0.67 12.097% * 15.3656% (0.76 1.0 2.95 8.35) = 7.188% kept HG2 GLU- 64 - HN VAL 65 4.32 +/- 0.77 15.423% * 6.7824% (0.38 1.0 2.63 8.35) = 4.045% kept HG2 PRO 112 - HN VAL 65 10.23 +/- 4.95 5.228% * 6.2420% (0.83 1.0 1.10 0.88) = 1.262% kept HB ILE 101 - HN VAL 65 12.47 +/- 6.21 6.143% * 1.7917% (0.17 1.0 1.50 1.89) = 0.426% kept HB3 GLU- 75 - HN VAL 65 11.15 +/- 4.26 9.538% * 0.8279% (1.00 1.0 0.12 0.02) = 0.305% kept HB2 MET 118 - HN VAL 65 15.56 +/- 5.46 2.028% * 0.1290% (0.94 1.0 0.02 0.02) = 0.010% HB3 LYS+ 120 - HN VAL 65 13.71 +/- 3.88 5.341% * 0.0421% (0.31 1.0 0.02 0.02) = 0.009% HB3 LEU 43 - HN VAL 65 12.14 +/- 2.91 1.570% * 0.1042% (0.76 1.0 0.02 0.02) = 0.006% HA1 GLY 58 - HN VAL 65 11.24 +/- 3.71 5.240% * 0.0273% (0.20 1.0 0.02 0.02) = 0.006% HB2 LYS+ 110 - HN VAL 65 15.29 +/- 5.36 0.595% * 0.1042% (0.76 1.0 0.02 0.02) = 0.002% HB VAL 87 - HN VAL 65 19.93 +/- 5.72 0.598% * 0.0718% (0.53 1.0 0.02 0.02) = 0.002% HD3 LYS+ 110 - HN VAL 65 16.83 +/- 5.63 0.433% * 0.0937% (0.69 1.0 0.02 0.02) = 0.002% HG2 GLU- 45 - HN VAL 65 10.54 +/- 3.03 1.558% * 0.0210% (0.15 1.0 0.02 0.02) = 0.001% HB VAL 125 - HN VAL 65 19.18 +/- 4.65 0.233% * 0.1139% (0.83 1.0 0.02 0.02) = 0.001% HB VAL 105 - HN VAL 65 16.78 +/- 5.46 0.680% * 0.0379% (0.28 1.0 0.02 0.02) = 0.001% HB3 PRO 35 - HN VAL 65 19.68 +/- 4.21 0.412% * 0.0416% (0.30 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 748 (2.31, 7.57, 118.56 ppm): 9 chemical-shift based assignments, quality = 0.627, support = 1.72, residual support = 3.6: HG2 GLU- 64 - HN VAL 65 4.32 +/- 0.77 38.252% * 13.7156% (0.18 2.63 8.35) = 37.293% kept HG2 PRO 112 - HN VAL 65 10.23 +/- 4.95 16.062% * 29.4536% (0.91 1.10 0.88) = 33.627% kept HB3 PRO 86 - HN VAL 65 18.70 +/- 6.54 7.840% * 39.8223% (0.94 1.43 0.66) = 22.194% kept HB2 PRO 86 - HN VAL 65 19.22 +/- 6.51 5.633% * 15.1818% (0.69 0.75 0.66) = 6.079% kept HB3 PRO 116 - HN VAL 65 14.40 +/- 5.62 9.769% * 0.5102% (0.87 0.02 0.02) = 0.354% kept HA1 GLY 58 - HN VAL 65 11.24 +/- 3.71 10.676% * 0.3230% (0.55 0.02 0.02) = 0.245% kept HB2 TYR 83 - HN VAL 65 13.15 +/- 4.14 6.797% * 0.2418% (0.41 0.02 0.02) = 0.117% kept HB3 PRO 35 - HN VAL 65 19.68 +/- 4.21 1.099% * 0.5881% (1.00 0.02 0.02) = 0.046% HB2 LYS+ 44 - HN VAL 65 10.94 +/- 3.03 3.871% * 0.1635% (0.28 0.02 0.02) = 0.045% Reference assignment not found: HG3 GLU- 64 - HN VAL 65 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 749 (2.44, 8.21, 118.40 ppm): 4 chemical-shift based assignments, quality = 0.385, support = 5.41, residual support = 69.7: * HG3 GLU- 45 - HN GLU- 45 3.16 +/- 0.87 66.907% * 61.1499% (0.37 5.71 74.77) = 92.994% kept HG2 PRO 112 - HN GLU- 45 13.74 +/- 5.62 7.099% * 28.6863% (0.54 1.84 2.57) = 4.629% kept HB3 PRO 35 - HN GLU- 45 13.19 +/- 3.98 10.019% * 9.7048% (0.61 0.55 0.15) = 2.210% kept HA1 GLY 58 - HN GLU- 45 10.47 +/- 2.84 15.975% * 0.4590% (0.80 0.02 0.02) = 0.167% kept Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 750 (0.94, 8.21, 118.40 ppm): 11 chemical-shift based assignments, quality = 0.771, support = 1.68, residual support = 6.06: QG2 VAL 62 - HN GLU- 45 5.84 +/- 3.42 27.725% * 43.1619% (0.86 2.14 9.59) = 59.990% kept QG2 ILE 29 - HN GLU- 45 7.39 +/- 2.23 19.160% * 17.7193% (0.72 1.05 1.37) = 17.020% kept QG2 VAL 80 - HN GLU- 45 11.01 +/- 5.19 15.756% * 13.7586% (0.60 0.98 0.35) = 10.868% kept QG2 VAL 73 - HN GLU- 45 13.65 +/- 3.54 8.937% * 14.8694% (0.76 0.84 0.11) = 6.661% kept QG2 VAL 99 - HN GLU- 45 9.16 +/- 2.97 12.851% * 7.9506% (0.34 1.00 0.54) = 5.122% kept QD1 LEU 17 - HN GLU- 45 10.57 +/- 2.73 8.566% * 0.4610% (0.98 0.02 0.02) = 0.198% kept HG12 ILE 68 - HN GLU- 45 15.12 +/- 3.58 2.397% * 0.3725% (0.79 0.02 0.02) = 0.045% HB2 ARG+ 84 - HN GLU- 45 14.92 +/- 3.79 1.267% * 0.4489% (0.95 0.02 0.02) = 0.029% HG3 LYS+ 110 - HN GLU- 45 18.85 +/- 5.60 1.514% * 0.3378% (0.72 0.02 0.02) = 0.026% QG2 VAL 105 - HN GLU- 45 16.37 +/- 3.67 1.014% * 0.4559% (0.97 0.02 0.02) = 0.023% QG1 VAL 105 - HN GLU- 45 17.26 +/- 3.65 0.813% * 0.4641% (0.99 0.02 0.02) = 0.019% Distance limit 4.59 A violated in 0 structures by 0.05 A, kept. Peak 751 (2.26, 8.21, 118.40 ppm): 18 chemical-shift based assignments, quality = 0.487, support = 2.25, residual support = 10.0: HB2 LYS+ 44 - HN GLU- 45 3.26 +/- 0.71 35.108% * 12.6689% (0.15 3.54 19.24) = 48.293% kept HG2 PRO 112 - HN GLU- 45 13.74 +/- 5.62 4.391% * 42.0800% (0.97 1.84 2.57) = 20.061% kept HB3 PRO 35 - HN GLU- 45 13.19 +/- 3.98 6.715% * 11.9368% (0.92 0.55 0.15) = 8.703% kept HB3 PRO 112 - HN GLU- 45 14.46 +/- 6.36 6.655% * 8.8602% (0.50 0.75 2.57) = 6.402% kept HB3 LYS+ 117 - HN GLU- 45 18.15 +/- 6.30 7.558% * 7.7687% (0.64 0.52 0.02) = 6.376% kept HB VAL 80 - HN GLU- 45 13.59 +/- 5.80 7.666% * 7.5762% (0.72 0.45 0.35) = 6.306% kept HG2 GLU- 64 - HN GLU- 45 10.71 +/- 3.50 5.492% * 4.7302% (0.58 0.35 0.02) = 2.821% kept HG3 GLU- 64 - HN GLU- 45 10.19 +/- 3.27 2.473% * 1.6227% (0.29 0.24 0.02) = 0.436% kept HG2 GLU- 56 - HN GLU- 45 14.28 +/- 5.26 4.071% * 0.3000% (0.64 0.02 0.02) = 0.133% kept HG3 GLU- 54 - HN GLU- 45 15.66 +/- 4.35 2.559% * 0.4545% (0.97 0.02 0.02) = 0.126% kept * HA1 GLY 58 - HN GLU- 45 10.47 +/- 2.84 5.558% * 0.2067% (0.44 0.02 0.02) = 0.125% kept HG3 GLU- 56 - HN GLU- 45 14.34 +/- 5.24 3.593% * 0.2440% (0.52 0.02 0.02) = 0.095% HG3 GLU- 109 - HN GLU- 45 18.51 +/- 6.48 4.745% * 0.0715% (0.15 0.02 0.02) = 0.037% HG3 GLU- 75 - HN GLU- 45 14.67 +/- 3.01 0.692% * 0.3000% (0.64 0.02 0.02) = 0.023% HG3 GLU- 107 - HN GLU- 45 20.93 +/- 5.81 0.381% * 0.4627% (0.99 0.02 0.02) = 0.019% HB3 ASN 15 - HN GLU- 45 17.02 +/- 3.53 0.482% * 0.3544% (0.76 0.02 0.02) = 0.019% HG3 GLU- 10 - HN GLU- 45 19.73 +/- 6.00 0.478% * 0.2813% (0.60 0.02 0.02) = 0.015% HB3 PRO 52 - HN GLU- 45 13.16 +/- 3.37 1.384% * 0.0812% (0.17 0.02 0.02) = 0.012% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 752 (1.49, 8.21, 118.40 ppm): 6 chemical-shift based assignments, quality = 0.755, support = 3.3, residual support = 19.2: HB3 LYS+ 44 - HN GLU- 45 3.33 +/- 0.60 91.778% * 97.5961% (0.76 3.30 19.24) = 99.961% kept HD3 LYS+ 108 - HN GLU- 45 19.92 +/- 6.14 1.969% * 0.6202% (0.79 0.02 0.02) = 0.014% QB ALA 70 - HN GLU- 45 16.96 +/- 2.98 1.257% * 0.6202% (0.79 0.02 0.02) = 0.009% HB3 LEU 67 - HN GLU- 45 13.19 +/- 2.92 3.250% * 0.1931% (0.25 0.02 0.02) = 0.007% HB2 LYS+ 72 - HN GLU- 45 17.44 +/- 3.67 0.919% * 0.5320% (0.68 0.02 0.02) = 0.005% HG3 LYS+ 72 - HN GLU- 45 18.44 +/- 3.83 0.826% * 0.4385% (0.56 0.02 0.02) = 0.004% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 753 (7.79, 8.22, 118.40 ppm): 4 chemical-shift based assignments, quality = 0.938, support = 5.38, residual support = 24.1: * T HN THR 46 - HN GLU- 45 2.57 +/- 0.44 96.339% * 99.2265% (0.94 10.00 5.38 24.09) = 99.993% kept T HN ALA 93 - HN GLU- 45 16.55 +/- 3.35 0.879% * 0.6433% (0.61 10.00 0.02 0.02) = 0.006% HN VAL 87 - HN GLU- 45 17.17 +/- 4.62 0.751% * 0.0994% (0.94 1.00 0.02 0.02) = 0.001% HN LYS+ 55 - HN GLU- 45 13.39 +/- 3.36 2.031% * 0.0307% (0.29 1.00 0.02 0.02) = 0.001% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 754 (7.90, 8.21, 118.40 ppm): 2 chemical-shift based assignments, quality = 0.711, support = 5.06, residual support = 19.2: * T HN LYS+ 44 - HN GLU- 45 2.78 +/- 0.41 98.482% * 99.9276% (0.71 10.00 5.06 19.24) = 99.999% kept HN LEU 90 - HN GLU- 45 17.26 +/- 4.74 1.518% * 0.0724% (0.52 1.00 0.02 0.02) = 0.001% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 755 (2.02, 8.21, 118.40 ppm): 17 chemical-shift based assignments, quality = 0.786, support = 5.89, residual support = 74.2: O HB3 GLU- 45 - HN GLU- 45 3.02 +/- 0.53 39.614% * 75.4315% (0.91 10.0 5.93 74.77) = 81.930% kept * O HB2 GLU- 45 - HN GLU- 45 3.04 +/- 0.54 39.136% * 16.1711% (0.20 10.0 5.93 74.77) = 17.352% kept HG2 PRO 112 - HN GLU- 45 13.74 +/- 5.62 3.549% * 4.5676% (0.60 1.0 1.84 2.57) = 0.445% kept HG3 PRO 112 - HN GLU- 45 14.04 +/- 5.92 3.017% * 2.9403% (0.68 1.0 1.05 2.57) = 0.243% kept HG3 GLU- 64 - HN GLU- 45 10.19 +/- 3.27 2.559% * 0.1724% (0.17 1.0 0.24 0.02) = 0.012% HB3 MET 118 - HN GLU- 45 18.29 +/- 6.04 3.848% * 0.0496% (0.60 1.0 0.02 0.02) = 0.005% HB2 GLU- 18 - HN GLU- 45 12.81 +/- 2.92 1.242% * 0.0593% (0.72 1.0 0.02 0.02) = 0.002% HB3 GLU- 54 - HN GLU- 45 14.94 +/- 3.58 0.897% * 0.0773% (0.93 1.0 0.02 0.02) = 0.002% HG2 PRO 116 - HN GLU- 45 17.29 +/- 5.70 0.734% * 0.0754% (0.91 1.0 0.02 0.02) = 0.002% HB3 GLU- 10 - HN GLU- 45 19.63 +/- 5.69 0.683% * 0.0810% (0.98 1.0 0.02 0.02) = 0.002% HG3 PRO 86 - HN GLU- 45 17.11 +/- 6.11 1.518% * 0.0336% (0.41 1.0 0.02 0.02) = 0.001% HG2 PRO 86 - HN GLU- 45 17.13 +/- 6.11 1.020% * 0.0430% (0.52 1.0 0.02 0.02) = 0.001% HB3 PRO 31 - HN GLU- 45 13.96 +/- 2.39 0.420% * 0.0817% (0.99 1.0 0.02 0.02) = 0.001% HB3 GLU- 107 - HN GLU- 45 20.23 +/- 5.57 0.431% * 0.0773% (0.93 1.0 0.02 0.02) = 0.001% HB3 LYS+ 110 - HN GLU- 45 18.27 +/- 5.35 0.543% * 0.0529% (0.64 1.0 0.02 0.02) = 0.001% HB3 GLU- 75 - HN GLU- 45 13.77 +/- 2.72 0.532% * 0.0365% (0.44 1.0 0.02 0.02) = 0.001% HB2 HIS+ 14 - HN GLU- 45 18.97 +/- 3.56 0.259% * 0.0496% (0.60 1.0 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 758 (8.21, 8.22, 118.42 ppm): 1 diagonal assignment: * HN GLU- 45 - HN GLU- 45 (0.95) kept Peak 759 (2.43, 8.22, 118.42 ppm): 3 chemical-shift based assignments, quality = 0.572, support = 1.52, residual support = 1.97: HG2 PRO 112 - HN GLU- 45 13.74 +/- 5.62 31.989% * 73.6023% (0.55 1.84 2.57) = 75.236% kept HB3 PRO 35 - HN GLU- 45 13.19 +/- 3.98 28.939% * 25.3067% (0.63 0.55 0.15) = 23.402% kept HA1 GLY 58 - HN GLU- 45 10.47 +/- 2.84 39.073% * 1.0910% (0.75 0.02 0.02) = 1.362% kept Reference assignment not found: HG3 GLU- 45 - HN GLU- 45 Distance limit 4.68 A violated in 10 structures by 2.79 A, kept. Peak 761 (0.93, 8.22, 118.42 ppm): 12 chemical-shift based assignments, quality = 0.67, support = 1.65, residual support = 5.9: QG2 VAL 62 - HN GLU- 45 5.84 +/- 3.42 26.843% * 40.6568% (0.73 2.14 9.59) = 58.419% kept QG2 ILE 29 - HN GLU- 45 7.39 +/- 2.23 18.645% * 15.8241% (0.58 1.05 1.37) = 15.793% kept QG2 VAL 80 - HN GLU- 45 11.01 +/- 5.19 15.336% * 17.6113% (0.69 0.98 0.35) = 14.457% kept QG2 VAL 73 - HN GLU- 45 13.65 +/- 3.54 8.698% * 13.4572% (0.62 0.84 0.11) = 6.266% kept QG2 VAL 99 - HN GLU- 45 9.16 +/- 2.97 12.507% * 6.2139% (0.24 1.00 0.54) = 4.160% kept HG3 LYS+ 117 - HN GLU- 45 17.87 +/- 5.99 2.839% * 3.3926% (0.17 0.78 0.02) = 0.516% kept QD1 LEU 17 - HN GLU- 45 10.57 +/- 2.73 8.336% * 0.4962% (0.95 0.02 0.02) = 0.221% kept HG12 ILE 68 - HN GLU- 45 15.12 +/- 3.58 2.332% * 0.4460% (0.86 0.02 0.02) = 0.056% HB2 ARG+ 84 - HN GLU- 45 14.92 +/- 3.79 1.233% * 0.4962% (0.95 0.02 0.02) = 0.033% HG3 LYS+ 110 - HN GLU- 45 18.85 +/- 5.60 1.472% * 0.4154% (0.80 0.02 0.02) = 0.033% QG2 VAL 105 - HN GLU- 45 16.37 +/- 3.67 0.974% * 0.4973% (0.96 0.02 0.02) = 0.026% QG1 VAL 105 - HN GLU- 45 17.26 +/- 3.65 0.784% * 0.4929% (0.95 0.02 0.02) = 0.021% Distance limit 4.86 A violated in 0 structures by 0.02 A, kept. Peak 762 (1.49, 8.22, 118.42 ppm): 7 chemical-shift based assignments, quality = 0.855, support = 3.29, residual support = 19.2: HB3 LYS+ 44 - HN GLU- 45 3.33 +/- 0.60 67.272% * 97.5181% (0.86 3.30 19.24) = 99.732% kept HG13 ILE 48 - HN GLU- 45 5.59 +/- 1.50 26.588% * 0.5810% (0.15 0.11 24.57) = 0.235% kept HD3 LYS+ 108 - HN GLU- 45 19.92 +/- 6.14 1.524% * 0.4266% (0.62 0.02 0.02) = 0.010% HB3 LEU 67 - HN GLU- 45 13.19 +/- 2.92 2.407% * 0.2475% (0.36 0.02 0.02) = 0.009% QB ALA 70 - HN GLU- 45 16.96 +/- 2.98 0.933% * 0.6088% (0.88 0.02 0.02) = 0.009% HB2 LYS+ 72 - HN GLU- 45 17.44 +/- 3.67 0.677% * 0.3470% (0.50 0.02 0.02) = 0.004% HG3 LYS+ 72 - HN GLU- 45 18.44 +/- 3.83 0.598% * 0.2711% (0.39 0.02 0.02) = 0.002% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 763 (4.22, 8.22, 118.42 ppm): 11 chemical-shift based assignments, quality = 0.631, support = 1.9, residual support = 5.85: * HA ALA 42 - HN GLU- 45 4.06 +/- 0.59 44.679% * 27.3071% (0.62 1.83 4.46) = 57.568% kept HA SER 49 - HN GLU- 45 8.15 +/- 2.18 14.579% * 38.0931% (0.69 2.27 8.37) = 26.205% kept HB3 SER 49 - HN GLU- 45 8.98 +/- 2.16 11.342% * 24.2111% (0.55 1.82 8.37) = 12.957% kept HA GLU- 18 - HN GLU- 45 12.74 +/- 2.69 7.647% * 8.4710% (0.73 0.48 0.02) = 3.057% kept HA GLU- 109 - HN GLU- 45 18.19 +/- 5.80 4.484% * 0.4145% (0.86 0.02 0.02) = 0.088% HA PRO 59 - HN GLU- 45 11.57 +/- 3.45 11.517% * 0.1029% (0.21 0.02 0.02) = 0.056% HA ASP- 82 - HN GLU- 45 16.86 +/- 3.75 1.416% * 0.3175% (0.66 0.02 0.02) = 0.021% HA GLU- 54 - HN GLU- 45 14.75 +/- 3.85 1.652% * 0.2072% (0.43 0.02 0.02) = 0.016% HA LYS+ 108 - HN GLU- 45 18.65 +/- 5.62 1.317% * 0.2072% (0.43 0.02 0.02) = 0.013% HA GLU- 12 - HN GLU- 45 20.32 +/- 3.92 0.499% * 0.4612% (0.95 0.02 0.02) = 0.011% HA GLU- 10 - HN GLU- 45 19.86 +/- 5.85 0.868% * 0.2072% (0.43 0.02 0.02) = 0.008% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 764 (2.02, 8.22, 118.42 ppm): 17 chemical-shift based assignments, quality = 0.788, support = 5.9, residual support = 74.3: O HB3 GLU- 45 - HN GLU- 45 3.02 +/- 0.53 39.614% * 72.3206% (0.94 10.0 5.93 74.77) = 77.636% kept * O HB2 GLU- 45 - HN GLU- 45 3.04 +/- 0.54 39.136% * 20.5140% (0.27 10.0 5.93 74.77) = 21.756% kept HG2 PRO 112 - HN GLU- 45 13.74 +/- 5.62 3.549% * 4.1863% (0.59 1.0 1.84 2.57) = 0.403% kept HG3 PRO 112 - HN GLU- 45 14.04 +/- 5.92 3.017% * 2.1882% (0.54 1.0 1.05 2.57) = 0.179% kept HG3 GLU- 64 - HN GLU- 45 10.19 +/- 3.27 2.559% * 0.1689% (0.18 1.0 0.24 0.02) = 0.012% HB3 MET 118 - HN GLU- 45 18.29 +/- 6.04 3.848% * 0.0359% (0.47 1.0 0.02 0.02) = 0.004% HB3 GLU- 54 - HN GLU- 45 14.94 +/- 3.58 0.897% * 0.0731% (0.95 1.0 0.02 0.02) = 0.002% HG3 PRO 86 - HN GLU- 45 17.11 +/- 6.11 1.518% * 0.0388% (0.50 1.0 0.02 0.02) = 0.002% HB2 GLU- 18 - HN GLU- 45 12.81 +/- 2.92 1.242% * 0.0448% (0.58 1.0 0.02 0.02) = 0.002% HB3 GLU- 10 - HN GLU- 45 19.63 +/- 5.69 0.683% * 0.0736% (0.95 1.0 0.02 0.02) = 0.001% HG2 PRO 116 - HN GLU- 45 17.29 +/- 5.70 0.734% * 0.0616% (0.80 1.0 0.02 0.02) = 0.001% HG2 PRO 86 - HN GLU- 45 17.13 +/- 6.11 1.020% * 0.0303% (0.39 1.0 0.02 0.02) = 0.001% HB3 LYS+ 110 - HN GLU- 45 18.27 +/- 5.35 0.543% * 0.0564% (0.73 1.0 0.02 0.02) = 0.001% HB3 PRO 31 - HN GLU- 45 13.96 +/- 2.39 0.420% * 0.0723% (0.94 1.0 0.02 0.02) = 0.001% HB3 GLU- 107 - HN GLU- 45 20.23 +/- 5.57 0.431% * 0.0640% (0.83 1.0 0.02 0.02) = 0.001% HB3 GLU- 75 - HN GLU- 45 13.77 +/- 2.72 0.532% * 0.0352% (0.46 1.0 0.02 0.02) = 0.001% HB2 HIS+ 14 - HN GLU- 45 18.97 +/- 3.56 0.259% * 0.0359% (0.47 1.0 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 765 (2.25, 8.22, 118.42 ppm): 17 chemical-shift based assignments, quality = 0.772, support = 1.09, residual support = 1.48: HG2 PRO 112 - HN GLU- 45 13.74 +/- 5.62 6.659% * 49.8286% (0.94 1.84 2.57) = 43.078% kept HB3 PRO 35 - HN GLU- 45 13.19 +/- 3.98 10.461% * 14.0302% (0.88 0.55 0.15) = 19.054% kept HB3 PRO 112 - HN GLU- 45 14.46 +/- 6.36 10.159% * 8.9415% (0.42 0.75 2.57) = 11.793% kept HB VAL 80 - HN GLU- 45 13.59 +/- 5.80 10.804% * 7.9785% (0.62 0.45 0.35) = 11.191% kept HB3 LYS+ 117 - HN GLU- 45 18.15 +/- 6.30 6.352% * 8.0371% (0.54 0.52 0.02) = 6.628% kept HG2 GLU- 64 - HN GLU- 45 10.71 +/- 3.50 6.903% * 5.7719% (0.58 0.35 0.02) = 5.173% kept HG3 GLU- 64 - HN GLU- 45 10.19 +/- 3.27 5.190% * 2.0082% (0.29 0.24 0.02) = 1.353% kept HG3 GLU- 54 - HN GLU- 45 15.66 +/- 4.35 5.986% * 0.5185% (0.90 0.02 0.02) = 0.403% kept HG2 GLU- 56 - HN GLU- 45 14.28 +/- 5.26 6.829% * 0.3981% (0.69 0.02 0.02) = 0.353% kept * HA1 GLY 58 - HN GLU- 45 10.47 +/- 2.84 10.387% * 0.2423% (0.42 0.02 0.02) = 0.327% kept HG3 GLU- 56 - HN GLU- 45 14.34 +/- 5.24 5.682% * 0.3325% (0.58 0.02 0.02) = 0.245% kept HG3 GLU- 10 - HN GLU- 45 19.73 +/- 6.00 2.054% * 0.3765% (0.66 0.02 0.02) = 0.100% kept HG3 GLU- 109 - HN GLU- 45 18.51 +/- 6.48 6.326% * 0.1085% (0.19 0.02 0.02) = 0.089% HB3 ASN 15 - HN GLU- 45 17.02 +/- 3.53 1.196% * 0.4579% (0.80 0.02 0.02) = 0.071% HG3 GLU- 75 - HN GLU- 45 14.67 +/- 3.01 1.419% * 0.3103% (0.54 0.02 0.02) = 0.057% HB3 PRO 52 - HN GLU- 45 13.16 +/- 3.37 3.105% * 0.1220% (0.21 0.02 0.02) = 0.049% HG3 GLU- 107 - HN GLU- 45 20.93 +/- 5.81 0.488% * 0.5373% (0.94 0.02 0.02) = 0.034% Distance limit 4.68 A violated in 2 structures by 0.55 A, kept. Peak 766 (4.14, 8.11, 118.45 ppm): 9 chemical-shift based assignments, quality = 0.86, support = 2.66, residual support = 17.5: * O HB2 SER 88 - HN SER 88 3.32 +/- 0.53 49.161% * 55.3796% (0.94 10.0 2.07 16.98) = 55.773% kept O HA VAL 87 - HN SER 88 3.28 +/- 0.42 48.683% * 44.3445% (0.76 10.0 3.40 18.14) = 44.225% kept HA ARG+ 53 - HN SER 88 23.72 +/- 7.28 0.602% * 0.0336% (0.57 1.0 0.02 0.02) = 0.000% HA2 GLY 71 - HN SER 88 21.31 +/- 5.36 0.375% * 0.0511% (0.87 1.0 0.02 0.02) = 0.000% HA LYS+ 110 - HN SER 88 22.95 +/- 6.32 0.383% * 0.0480% (0.82 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN SER 88 22.98 +/- 3.78 0.210% * 0.0552% (0.94 1.0 0.02 0.02) = 0.000% HD2 PRO 59 - HN SER 88 22.31 +/- 4.10 0.227% * 0.0423% (0.72 1.0 0.02 0.02) = 0.000% HA VAL 105 - HN SER 88 27.41 +/- 5.67 0.179% * 0.0228% (0.39 1.0 0.02 0.02) = 0.000% HB THR 106 - HN SER 88 27.13 +/- 6.43 0.179% * 0.0228% (0.39 1.0 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 767 (3.88, 8.11, 118.45 ppm): 10 chemical-shift based assignments, quality = 0.41, support = 3.92, residual support = 15.9: O HB3 SER 88 - HN SER 88 3.17 +/- 0.44 50.527% * 80.1322% (0.39 10.0 4.10 16.98) = 93.450% kept HD2 PRO 86 - HN SER 88 5.77 +/- 1.38 12.326% * 14.1663% (0.92 1.0 1.48 0.02) = 4.030% kept HB2 SER 85 - HN SER 88 5.86 +/- 2.01 22.325% * 4.7981% (0.42 1.0 1.10 0.02) = 2.472% kept HD3 PRO 35 - HN SER 88 14.35 +/- 5.61 4.769% * 0.1945% (0.94 1.0 0.02 0.02) = 0.021% HA2 GLY 114 - HN SER 88 21.38 +/- 7.57 6.557% * 0.0949% (0.46 1.0 0.02 0.02) = 0.014% HD2 PRO 116 - HN SER 88 20.50 +/- 6.75 1.712% * 0.1945% (0.94 1.0 0.02 0.02) = 0.008% HB3 SER 77 - HN SER 88 15.98 +/- 3.56 0.723% * 0.0949% (0.46 1.0 0.02 0.02) = 0.002% HA GLU- 45 - HN SER 88 19.60 +/- 4.27 0.301% * 0.1490% (0.72 1.0 0.02 0.02) = 0.001% HB3 SER 27 - HN SER 88 22.82 +/- 4.26 0.172% * 0.1415% (0.68 1.0 0.02 0.02) = 0.001% HB2 SER 77 - HN SER 88 16.61 +/- 3.53 0.590% * 0.0341% (0.17 1.0 0.02 0.02) = 0.000% Reference assignment not found: HA VAL 87 - HN SER 88 Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 768 (8.11, 8.11, 118.45 ppm): 1 diagonal assignment: * HN SER 88 - HN SER 88 (0.88) kept Peak 769 (7.79, 8.11, 118.45 ppm): 4 chemical-shift based assignments, quality = 0.935, support = 3.9, residual support = 18.1: * T HN VAL 87 - HN SER 88 2.69 +/- 0.85 94.940% * 99.7904% (0.93 10.00 3.90 18.14) = 99.996% kept HN ALA 93 - HN SER 88 10.40 +/- 1.80 3.468% * 0.0731% (0.68 1.00 0.02 0.02) = 0.003% HN THR 46 - HN SER 88 18.00 +/- 5.29 1.146% * 0.0987% (0.92 1.00 0.02 0.02) = 0.001% HN LYS+ 55 - HN SER 88 23.69 +/- 5.67 0.446% * 0.0378% (0.35 1.00 0.02 0.02) = 0.000% Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 770 (4.78, 8.11, 118.45 ppm): 2 chemical-shift based assignments, quality = 0.85, support = 0.02, residual support = 0.02: HA ASN 15 - HN SER 88 15.52 +/- 5.15 64.936% * 76.4148% (0.94 0.02 0.02) = 85.714% kept HA LEU 23 - HN SER 88 22.34 +/- 3.50 35.064% * 23.5852% (0.29 0.02 0.02) = 14.286% kept Distance limit 5.50 A violated in 20 structures by 8.88 A, eliminated. Peak unassigned. Peak 771 (4.39, 8.11, 118.45 ppm): 16 chemical-shift based assignments, quality = 0.867, support = 4.01, residual support = 16.8: * O HA SER 88 - HN SER 88 2.74 +/- 0.21 69.156% * 95.8377% (0.87 10.0 4.03 16.98) = 99.126% kept HA PRO 86 - HN SER 88 4.94 +/- 1.03 17.230% * 3.3432% (0.50 1.0 1.22 0.02) = 0.861% kept HA ALA 91 - HN SER 88 9.35 +/- 1.76 3.025% * 0.0867% (0.79 1.0 0.02 0.02) = 0.004% HA ALA 37 - HN SER 88 14.45 +/- 6.13 3.045% * 0.0588% (0.53 1.0 0.02 0.02) = 0.003% HA PRO 116 - HN SER 88 19.92 +/- 6.32 1.879% * 0.0630% (0.57 1.0 0.02 0.02) = 0.002% HA THR 95 - HN SER 88 14.54 +/- 2.73 0.916% * 0.0982% (0.89 1.0 0.02 0.02) = 0.001% HA PRO 112 - HN SER 88 20.75 +/- 6.32 1.048% * 0.0713% (0.65 1.0 0.02 0.02) = 0.001% HA HIS+ 14 - HN SER 88 16.69 +/- 6.22 1.075% * 0.0390% (0.35 1.0 0.02 0.26) = 0.001% HA ASN 57 - HN SER 88 23.35 +/- 4.70 0.206% * 0.1002% (0.91 1.0 0.02 0.02) = 0.000% HA LYS+ 66 - HN SER 88 17.15 +/- 4.61 0.996% * 0.0205% (0.19 1.0 0.02 0.02) = 0.000% HA LYS+ 60 - HN SER 88 23.38 +/- 4.83 0.270% * 0.0465% (0.42 1.0 0.02 0.02) = 0.000% HA PRO 104 - HN SER 88 26.81 +/- 4.97 0.123% * 0.0901% (0.82 1.0 0.02 0.02) = 0.000% HB THR 61 - HN SER 88 22.02 +/- 4.94 0.466% * 0.0231% (0.21 1.0 0.02 0.02) = 0.000% HA TRP 51 - HN SER 88 23.15 +/- 5.36 0.241% * 0.0427% (0.39 1.0 0.02 0.02) = 0.000% HA SER 27 - HN SER 88 23.16 +/- 4.07 0.160% * 0.0630% (0.57 1.0 0.02 0.02) = 0.000% HA2 GLY 26 - HN SER 88 23.24 +/- 4.01 0.164% * 0.0160% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 772 (4.90, 8.11, 118.45 ppm): 1 chemical-shift based assignment, quality = 0.354, support = 0.02, residual support = 0.02: HA ILE 19 - HN SER 88 14.48 +/- 3.13 100.000% *100.0000% (0.35 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 8.98 A, eliminated. Peak unassigned. Peak 773 (0.91, 8.11, 118.45 ppm): 14 chemical-shift based assignments, quality = 0.719, support = 4.15, residual support = 18.1: * QG2 VAL 87 - HN SER 88 2.52 +/- 0.85 64.484% * 95.6830% (0.72 4.15 18.14) = 99.830% kept QG2 VAL 40 - HN SER 88 12.84 +/- 4.20 6.154% * 0.4606% (0.72 0.02 0.02) = 0.046% QD1 LEU 17 - HN SER 88 11.21 +/- 3.87 10.445% * 0.1676% (0.26 0.02 0.02) = 0.028% HB2 ARG+ 84 - HN SER 88 9.23 +/- 1.87 7.389% * 0.2056% (0.32 0.02 0.02) = 0.025% QG2 VAL 80 - HN SER 88 11.58 +/- 3.16 3.118% * 0.4606% (0.72 0.02 0.02) = 0.023% QG1 VAL 80 - HN SER 88 11.62 +/- 3.50 4.077% * 0.2478% (0.39 0.02 0.02) = 0.016% HG3 LYS+ 117 - HN SER 88 20.07 +/- 7.64 1.594% * 0.5702% (0.89 0.02 0.02) = 0.015% QD1 LEU 67 - HN SER 88 13.92 +/- 3.14 0.847% * 0.5406% (0.85 0.02 0.02) = 0.007% HG12 ILE 68 - HN SER 88 18.55 +/- 4.72 0.817% * 0.3412% (0.53 0.02 0.02) = 0.005% QG1 VAL 47 - HN SER 88 16.11 +/- 3.27 0.358% * 0.5035% (0.79 0.02 0.02) = 0.003% HG3 LYS+ 110 - HN SER 88 23.70 +/- 6.62 0.139% * 0.3899% (0.61 0.02 0.02) = 0.001% QG2 VAL 105 - HN SER 88 22.49 +/- 5.25 0.165% * 0.1860% (0.29 0.02 0.02) = 0.000% QG2 VAL 125 - HN SER 88 19.73 +/- 4.61 0.265% * 0.0930% (0.15 0.02 0.02) = 0.000% QG1 VAL 105 - HN SER 88 23.42 +/- 4.96 0.149% * 0.1503% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 774 (7.90, 7.90, 118.11 ppm): 1 diagonal assignment: * HN LYS+ 44 - HN LYS+ 44 (0.78) kept Peak 775 (0.76, 7.90, 118.11 ppm): 4 chemical-shift based assignments, quality = 0.9, support = 4.5, residual support = 21.3: * HG3 LYS+ 44 - HN LYS+ 44 3.18 +/- 0.90 72.817% * 97.3103% (0.90 4.52 21.40) = 99.436% kept QG2 ILE 48 - HN LYS+ 44 6.99 +/- 1.26 15.974% * 2.4462% (0.31 0.33 0.02) = 0.548% kept HG3 LYS+ 66 - HN LYS+ 44 11.45 +/- 2.53 3.607% * 0.1770% (0.37 0.02 0.02) = 0.009% QD1 ILE 68 - HN LYS+ 44 11.73 +/- 3.14 7.602% * 0.0664% (0.14 0.02 0.02) = 0.007% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 776 (2.26, 7.90, 118.11 ppm): 16 chemical-shift based assignments, quality = 0.334, support = 4.69, residual support = 20.4: O HB2 LYS+ 44 - HN LYS+ 44 2.86 +/- 0.57 60.522% * 66.4666% (0.31 10.0 4.88 21.40) = 95.129% kept HB VAL 80 - HN LYS+ 44 12.80 +/- 5.87 16.329% * 9.0820% (0.85 1.0 0.99 0.13) = 3.507% kept HB3 PRO 35 - HN LYS+ 44 11.85 +/- 2.91 3.542% * 6.9291% (0.86 1.0 0.75 0.02) = 0.580% kept HG2 PRO 112 - HN LYS+ 44 13.96 +/- 4.48 1.725% * 8.4218% (0.88 1.0 0.88 0.02) = 0.344% kept HB3 LYS+ 117 - HN LYS+ 44 17.78 +/- 5.82 1.964% * 3.2247% (0.81 1.0 0.37 0.02) = 0.150% kept HB3 PRO 112 - HN LYS+ 44 14.68 +/- 5.27 1.908% * 3.1864% (0.70 1.0 0.42 0.02) = 0.144% kept HG2 GLU- 64 - HN LYS+ 44 11.71 +/- 3.30 2.996% * 1.7209% (0.47 1.0 0.34 0.02) = 0.122% kept HG3 GLU- 75 - HN LYS+ 44 13.98 +/- 3.26 1.223% * 0.1748% (0.81 1.0 0.02 0.02) = 0.005% HG3 GLU- 54 - HN LYS+ 44 16.75 +/- 4.40 1.000% * 0.1880% (0.87 1.0 0.02 0.02) = 0.004% * HA1 GLY 58 - HN LYS+ 44 11.52 +/- 2.63 1.869% * 0.0894% (0.41 1.0 0.02 0.02) = 0.004% HG2 GLU- 56 - HN LYS+ 44 15.41 +/- 5.14 1.678% * 0.0731% (0.34 1.0 0.02 0.02) = 0.003% HG3 GLU- 64 - HN LYS+ 44 11.28 +/- 3.04 2.041% * 0.0478% (0.22 1.0 0.02 0.02) = 0.002% HG3 GLU- 107 - HN LYS+ 44 21.45 +/- 5.12 0.452% * 0.1799% (0.83 1.0 0.02 0.02) = 0.002% HG3 GLU- 56 - HN LYS+ 44 15.39 +/- 5.15 1.328% * 0.0542% (0.25 1.0 0.02 0.02) = 0.002% HB3 ASN 15 - HN LYS+ 44 15.85 +/- 3.11 0.667% * 0.0948% (0.44 1.0 0.02 0.02) = 0.001% HG3 GLU- 10 - HN LYS+ 44 18.70 +/- 5.40 0.756% * 0.0665% (0.31 1.0 0.02 0.02) = 0.001% Reference assignment eliminated. Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 777 (3.52, 7.90, 118.11 ppm): 3 chemical-shift based assignments, quality = 0.69, support = 4.59, residual support = 21.4: O HA LYS+ 44 - HN LYS+ 44 2.76 +/- 0.11 93.686% * 99.1813% (0.69 10.0 4.59 21.40) = 99.954% kept HA1 GLY 30 - HN LYS+ 44 10.01 +/- 3.16 5.734% * 0.7400% (0.20 1.0 0.51 0.02) = 0.046% HA1 GLY 26 - HN LYS+ 44 16.95 +/- 2.56 0.579% * 0.0787% (0.55 1.0 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 778 (2.08, 7.90, 118.11 ppm): 15 chemical-shift based assignments, quality = 0.251, support = 4.79, residual support = 18.7: HB3 LEU 43 - HN LYS+ 44 3.64 +/- 0.74 52.479% * 49.4337% (0.23 5.18 20.44) = 91.305% kept HG2 PRO 112 - HN LYS+ 44 13.96 +/- 4.48 4.445% * 26.7646% (0.72 0.88 0.02) = 4.187% kept HB VAL 62 - HN LYS+ 44 9.84 +/- 3.83 7.849% * 6.9360% (0.48 0.34 0.02) = 1.916% kept HB3 PRO 35 - HN LYS+ 44 11.85 +/- 2.91 5.756% * 7.4206% (0.23 0.75 0.02) = 1.503% kept HG2 GLU- 64 - HN LYS+ 44 11.71 +/- 3.30 4.940% * 3.5557% (0.25 0.34 0.02) = 0.618% kept HB2 MET 118 - HN LYS+ 44 17.48 +/- 5.85 6.127% * 0.6389% (0.75 0.02 0.02) = 0.138% kept HG3 GLU- 64 - HN LYS+ 44 11.28 +/- 3.04 3.206% * 0.4912% (0.58 0.02 0.02) = 0.055% HB VAL 65 - HN LYS+ 44 12.31 +/- 3.04 3.137% * 0.4948% (0.58 0.02 0.02) = 0.055% HB3 LYS+ 120 - HN LYS+ 44 16.18 +/- 4.19 2.422% * 0.6389% (0.75 0.02 0.02) = 0.054% HB3 GLU- 75 - HN LYS+ 44 13.11 +/- 2.83 1.907% * 0.7534% (0.89 0.02 0.02) = 0.051% HB ILE 101 - HN LYS+ 44 13.67 +/- 3.37 1.822% * 0.4948% (0.58 0.02 0.02) = 0.032% HB2 LYS+ 110 - HN LYS+ 44 18.39 +/- 3.85 1.104% * 0.7498% (0.89 0.02 0.02) = 0.029% HD3 LYS+ 110 - HN LYS+ 44 19.53 +/- 4.58 1.011% * 0.7632% (0.90 0.02 0.02) = 0.027% HA1 GLY 58 - HN LYS+ 44 11.52 +/- 2.63 3.281% * 0.1407% (0.17 0.02 0.02) = 0.016% HB VAL 125 - HN LYS+ 44 23.17 +/- 4.81 0.514% * 0.7236% (0.85 0.02 0.02) = 0.013% Reference assignment not found: HB2 LEU 43 - HN LYS+ 44 Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 779 (8.20, 7.90, 118.11 ppm): 7 chemical-shift based assignments, quality = 0.621, support = 5.06, residual support = 19.2: * T HN GLU- 45 - HN LYS+ 44 2.78 +/- 0.41 91.108% * 99.3794% (0.62 10.00 5.06 19.24) = 99.989% kept HN ASN 119 - HN LYS+ 44 16.31 +/- 5.11 3.499% * 0.1255% (0.78 1.00 0.02 0.02) = 0.005% HN LYS+ 117 - HN LYS+ 44 17.05 +/- 5.32 1.649% * 0.1434% (0.90 1.00 0.02 0.02) = 0.003% HN ALA 33 - HN LYS+ 44 12.21 +/- 1.71 1.428% * 0.1396% (0.87 1.00 0.02 0.02) = 0.002% HN VAL 94 - HN LYS+ 44 14.22 +/- 2.54 1.232% * 0.0595% (0.37 1.00 0.02 0.02) = 0.001% HN ALA 11 - HN LYS+ 44 19.00 +/- 4.58 0.601% * 0.0878% (0.55 1.00 0.02 0.02) = 0.001% HN VAL 105 - HN LYS+ 44 19.59 +/- 3.76 0.484% * 0.0649% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 780 (1.48, 7.90, 118.11 ppm): 9 chemical-shift based assignments, quality = 0.875, support = 4.66, residual support = 21.4: O HB3 LYS+ 44 - HN LYS+ 44 2.94 +/- 0.61 74.774% * 99.6792% (0.87 10.0 4.66 21.40) = 99.989% kept HG13 ILE 48 - HN LYS+ 44 6.62 +/- 1.80 14.760% * 0.0280% (0.25 1.0 0.02 0.02) = 0.006% QB ALA 70 - HN LYS+ 44 16.49 +/- 3.30 1.526% * 0.1003% (0.88 1.0 0.02 0.02) = 0.002% * HB3 LEU 67 - HN LYS+ 44 12.87 +/- 2.76 2.082% * 0.0569% (0.50 1.0 0.02 0.02) = 0.002% HD3 LYS+ 108 - HN LYS+ 44 20.21 +/- 5.26 0.852% * 0.0451% (0.40 1.0 0.02 0.02) = 0.001% HG2 PRO 59 - HN LYS+ 44 13.06 +/- 2.99 2.389% * 0.0155% (0.14 1.0 0.02 0.02) = 0.000% HG3 LYS+ 60 - HN LYS+ 44 12.71 +/- 2.55 2.007% * 0.0155% (0.14 1.0 0.02 0.02) = 0.000% HB2 LYS+ 72 - HN LYS+ 44 16.99 +/- 3.61 0.882% * 0.0343% (0.30 1.0 0.02 0.02) = 0.000% HG3 LYS+ 72 - HN LYS+ 44 17.99 +/- 4.01 0.727% * 0.0251% (0.22 1.0 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 781 (0.91, 7.90, 118.11 ppm): 14 chemical-shift based assignments, quality = 0.724, support = 1.65, residual support = 5.78: QG2 VAL 40 - HN LYS+ 44 5.65 +/- 0.98 22.959% * 60.7967% (0.75 2.08 7.04) = 71.714% kept QG2 VAL 80 - HN LYS+ 44 10.39 +/- 5.10 14.561% * 19.8658% (0.62 0.82 0.13) = 14.862% kept QG1 VAL 47 - HN LYS+ 44 5.62 +/- 0.92 22.954% * 7.1061% (0.81 0.23 8.45) = 8.380% kept QG1 VAL 80 - HN LYS+ 44 10.91 +/- 4.70 9.942% * 8.7517% (0.44 0.51 0.13) = 4.470% kept * QD1 LEU 67 - HN LYS+ 44 10.91 +/- 2.03 4.092% * 0.6636% (0.85 0.02 0.02) = 0.140% kept QG2 VAL 87 - HN LYS+ 44 13.73 +/- 3.96 4.374% * 0.5860% (0.75 0.02 0.02) = 0.132% kept HG3 LYS+ 117 - HN LYS+ 44 17.54 +/- 5.70 2.941% * 0.6876% (0.89 0.02 0.02) = 0.104% kept QD1 LEU 17 - HN LYS+ 44 9.59 +/- 2.06 7.919% * 0.1562% (0.20 0.02 0.02) = 0.064% HG12 ILE 68 - HN LYS+ 44 14.76 +/- 3.78 3.389% * 0.3415% (0.44 0.02 0.02) = 0.059% HG3 LYS+ 110 - HN LYS+ 44 19.05 +/- 4.39 1.256% * 0.3972% (0.51 0.02 0.02) = 0.026% HB2 ARG+ 84 - HN LYS+ 44 13.58 +/- 4.16 2.472% * 0.1951% (0.25 0.02 0.02) = 0.025% QG2 VAL 105 - HN LYS+ 44 16.92 +/- 3.38 1.169% * 0.1749% (0.23 0.02 0.02) = 0.011% QG2 VAL 125 - HN LYS+ 44 18.61 +/- 3.95 1.057% * 0.1388% (0.18 0.02 0.02) = 0.008% QG1 VAL 105 - HN LYS+ 44 17.80 +/- 3.21 0.915% * 0.1388% (0.18 0.02 0.02) = 0.007% Distance limit 5.31 A violated in 0 structures by 0.11 A, kept. Peak 782 (1.80, 7.90, 118.11 ppm): 11 chemical-shift based assignments, quality = 0.669, support = 0.02, residual support = 0.02: HB3 LYS+ 63 - HN LYS+ 44 11.84 +/- 2.70 12.073% * 14.4623% (0.90 0.02 0.02) = 18.408% kept HG3 LYS+ 63 - HN LYS+ 44 11.92 +/- 2.89 13.601% * 11.0525% (0.69 0.02 0.02) = 15.849% kept HG2 PRO 31 - HN LYS+ 44 13.55 +/- 2.80 11.552% * 11.5805% (0.72 0.02 0.02) = 14.104% kept HB3 ARG+ 84 - HN LYS+ 44 13.77 +/- 4.21 10.613% * 11.5805% (0.72 0.02 0.02) = 12.957% kept HG3 ARG+ 53 - HN LYS+ 44 13.41 +/- 3.67 13.716% * 8.7719% (0.55 0.02 0.02) = 12.685% kept HB3 GLU- 18 - HN LYS+ 44 11.69 +/- 2.75 14.437% * 4.9332% (0.31 0.02 0.02) = 7.509% kept HB3 LYS+ 108 - HN LYS+ 44 19.12 +/- 4.61 4.106% * 14.4623% (0.90 0.02 0.02) = 6.261% kept HB2 GLU- 109 - HN LYS+ 44 19.03 +/- 5.09 5.519% * 8.1879% (0.51 0.02 0.02) = 4.764% kept HD3 LYS+ 72 - HN LYS+ 44 17.54 +/- 3.78 4.560% * 6.4839% (0.41 0.02 0.02) = 3.117% kept HD3 LYS+ 117 - HN LYS+ 44 18.26 +/- 5.69 5.920% * 4.0211% (0.25 0.02 0.02) = 2.510% kept HG3 LYS+ 108 - HN LYS+ 44 19.34 +/- 5.25 3.903% * 4.4638% (0.28 0.02 0.02) = 1.837% kept Reference assignment not found: HB3 LYS+ 44 - HN LYS+ 44 Distance limit 5.00 A violated in 15 structures by 2.77 A, eliminated. Peak unassigned. Peak 783 (3.78, 7.90, 118.11 ppm): 1 chemical-shift based assignment, quality = 0.179, support = 0.02, residual support = 0.02: HD3 PRO 112 - HN LYS+ 44 15.06 +/- 4.38 100.000% *100.0000% (0.18 0.02 0.02) = 100.000% kept Reference assignment not found: HA LYS+ 44 - HN LYS+ 44 Distance limit 5.27 A violated in 20 structures by 9.79 A, eliminated. Peak unassigned. Peak 784 (8.82, 8.83, 118.01 ppm): 1 diagonal assignment: * HN LYS+ 60 - HN LYS+ 60 (0.89) kept Peak 785 (4.26, 8.83, 118.01 ppm): 25 chemical-shift based assignments, quality = 0.615, support = 2.67, residual support = 17.3: * O HA PRO 59 - HN LYS+ 60 3.23 +/- 0.35 32.444% * 82.7826% (0.60 10.0 2.59 17.34) = 85.237% kept HD3 PRO 59 - HN LYS+ 60 3.70 +/- 1.15 31.111% * 14.7376% (0.68 1.0 3.14 17.34) = 14.551% kept HA GLU- 75 - HN LYS+ 60 15.38 +/- 6.13 4.839% * 0.8502% (0.99 1.0 0.13 0.02) = 0.131% kept HA GLU- 64 - HN LYS+ 60 9.01 +/- 2.45 5.606% * 0.1338% (0.98 1.0 0.02 0.11) = 0.024% HA VAL 65 - HN LYS+ 60 10.24 +/- 3.35 3.740% * 0.1043% (0.76 1.0 0.02 0.02) = 0.012% HA PRO 52 - HN LYS+ 60 10.68 +/- 2.38 3.756% * 0.0938% (0.68 1.0 0.02 0.02) = 0.011% HA GLU- 56 - HN LYS+ 60 9.99 +/- 1.80 2.147% * 0.1291% (0.94 1.0 0.02 0.02) = 0.009% HA ASN 76 - HN LYS+ 60 16.57 +/- 5.95 1.742% * 0.1224% (0.89 1.0 0.02 0.02) = 0.007% HA SER 49 - HN LYS+ 60 9.41 +/- 2.24 4.624% * 0.0211% (0.15 1.0 0.02 0.02) = 0.003% HB3 CYS 121 - HN LYS+ 60 16.53 +/- 5.91 2.766% * 0.0304% (0.22 1.0 0.02 0.02) = 0.003% HA ASN 119 - HN LYS+ 60 17.92 +/- 6.62 0.639% * 0.1260% (0.92 1.0 0.02 0.02) = 0.003% HB3 SER 49 - HN LYS+ 60 9.84 +/- 2.13 2.085% * 0.0345% (0.25 1.0 0.02 0.02) = 0.002% HA VAL 122 - HN LYS+ 60 16.90 +/- 5.87 1.056% * 0.0612% (0.45 1.0 0.02 0.02) = 0.002% HA GLU- 54 - HN LYS+ 60 13.43 +/- 2.81 0.919% * 0.0466% (0.34 1.0 0.02 0.02) = 0.001% HA ARG+ 84 - HN LYS+ 60 18.04 +/- 4.82 0.377% * 0.0938% (0.68 1.0 0.02 0.02) = 0.001% HA SER 85 - HN LYS+ 60 19.04 +/- 4.97 0.276% * 0.0938% (0.68 1.0 0.02 0.02) = 0.001% HA GLU- 107 - HN LYS+ 60 19.75 +/- 3.74 0.166% * 0.1260% (0.92 1.0 0.02 0.02) = 0.001% HA VAL 94 - HN LYS+ 60 20.53 +/- 4.02 0.162% * 0.0883% (0.64 1.0 0.02 0.02) = 0.000% HA ALA 42 - HN LYS+ 60 13.96 +/- 2.34 0.504% * 0.0270% (0.20 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN LYS+ 60 18.75 +/- 3.73 0.231% * 0.0466% (0.34 1.0 0.02 0.02) = 0.000% HA ALA 11 - HN LYS+ 60 25.61 +/- 5.39 0.083% * 0.1140% (0.83 1.0 0.02 0.02) = 0.000% HA LEU 90 - HN LYS+ 60 21.72 +/- 4.90 0.170% * 0.0512% (0.37 1.0 0.02 0.02) = 0.000% HA GLU- 10 - HN LYS+ 60 25.23 +/- 6.06 0.117% * 0.0466% (0.34 1.0 0.02 0.02) = 0.000% HA THR 106 - HN LYS+ 60 18.47 +/- 3.80 0.250% * 0.0211% (0.15 1.0 0.02 0.02) = 0.000% HA GLU- 18 - HN LYS+ 60 18.94 +/- 3.57 0.189% * 0.0185% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 786 (7.43, 8.83, 118.01 ppm): 2 chemical-shift based assignments, quality = 0.96, support = 4.43, residual support = 18.5: * T HN THR 61 - HN LYS+ 60 2.86 +/- 0.60 90.184% * 99.9795% (0.96 10.00 4.43 18.52) = 99.998% kept HN GLU- 64 - HN LYS+ 60 8.10 +/- 2.04 9.816% * 0.0205% (0.20 1.00 0.02 0.11) = 0.002% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 787 (1.84, 8.83, 118.01 ppm): 11 chemical-shift based assignments, quality = 0.862, support = 4.21, residual support = 24.8: * O HB2 PRO 59 - HN LYS+ 60 2.78 +/- 0.80 49.600% * 57.4157% (0.94 10.0 3.83 17.34) = 68.999% kept O HB3 LYS+ 60 - HN LYS+ 60 3.59 +/- 0.36 30.528% * 41.6923% (0.68 10.0 5.10 41.67) = 30.838% kept HB2 LYS+ 66 - HN LYS+ 60 11.35 +/- 4.00 9.590% * 0.6864% (0.96 1.0 0.23 0.02) = 0.159% kept HG2 PRO 112 - HN LYS+ 60 14.54 +/- 5.80 7.036% * 0.0094% (0.15 1.0 0.02 0.02) = 0.002% HD3 LYS+ 117 - HN LYS+ 60 19.87 +/- 7.63 0.893% * 0.0319% (0.52 1.0 0.02 0.02) = 0.001% HB3 LYS+ 72 - HN LYS+ 60 17.77 +/- 6.15 0.599% * 0.0393% (0.64 1.0 0.02 0.02) = 0.001% HB2 PRO 104 - HN LYS+ 60 17.53 +/- 3.93 0.425% * 0.0368% (0.60 1.0 0.02 0.02) = 0.000% HD3 LYS+ 72 - HN LYS+ 60 18.43 +/- 6.48 0.461% * 0.0207% (0.34 1.0 0.02 0.02) = 0.000% HG3 LYS+ 108 - HN LYS+ 60 18.84 +/- 3.57 0.251% * 0.0295% (0.48 1.0 0.02 0.02) = 0.000% HB2 GLU- 109 - HN LYS+ 60 19.15 +/- 4.76 0.398% * 0.0151% (0.25 1.0 0.02 0.02) = 0.000% HB VAL 94 - HN LYS+ 60 20.90 +/- 4.53 0.219% * 0.0228% (0.37 1.0 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 788 (1.42, 8.83, 118.01 ppm): 12 chemical-shift based assignments, quality = 0.745, support = 0.286, residual support = 0.02: HD3 LYS+ 113 - HN LYS+ 60 17.28 +/- 8.85 9.822% * 62.5318% (0.76 0.43 0.02) = 62.551% kept HG13 ILE 100 - HN LYS+ 60 13.85 +/- 4.39 14.787% * 10.5422% (0.64 0.09 0.02) = 15.875% kept HG3 LYS+ 55 - HN LYS+ 60 10.33 +/- 3.47 18.376% * 2.7676% (0.72 0.02 0.02) = 5.179% kept HD3 LYS+ 44 - HN LYS+ 60 12.41 +/- 3.63 12.227% * 3.7358% (0.98 0.02 0.02) = 4.652% kept HG LEU 67 - HN LYS+ 60 13.95 +/- 4.95 12.413% * 2.6180% (0.68 0.02 0.02) = 3.309% kept HG3 LYS+ 113 - HN LYS+ 60 17.00 +/- 8.07 8.391% * 2.4655% (0.64 0.02 0.02) = 2.107% kept QG2 THR 38 - HN LYS+ 60 14.40 +/- 3.26 6.203% * 3.3060% (0.86 0.02 0.02) = 2.088% kept QB ALA 37 - HN LYS+ 60 17.41 +/- 2.77 3.499% * 3.3060% (0.86 0.02 0.02) = 1.178% kept QB ALA 91 - HN LYS+ 60 19.48 +/- 3.67 3.114% * 3.5183% (0.92 0.02 0.02) = 1.116% kept QB ALA 93 - HN LYS+ 60 18.76 +/- 3.49 3.884% * 2.4655% (0.64 0.02 0.02) = 0.975% kept HD3 LYS+ 20 - HN LYS+ 60 15.66 +/- 3.21 4.859% * 1.1763% (0.31 0.02 0.02) = 0.582% kept HG LEU 90 - HN LYS+ 60 22.27 +/- 5.44 2.424% * 1.5669% (0.41 0.02 0.02) = 0.387% kept Reference assignment not found: HB3 LYS+ 60 - HN LYS+ 60 Distance limit 4.89 A violated in 12 structures by 2.01 A, kept. Not enough total support, support cutoff is 0.48 Peak unassigned. Peak 789 (4.37, 8.83, 118.01 ppm): 11 chemical-shift based assignments, quality = 0.991, support = 4.74, residual support = 41.3: * O HA LYS+ 60 - HN LYS+ 60 2.66 +/- 0.33 74.989% * 87.2561% (0.99 10.0 4.76 41.67) = 98.383% kept HB THR 61 - HN LYS+ 60 5.89 +/- 0.60 8.751% * 12.2052% (0.86 1.0 3.22 18.52) = 1.606% kept HA ASN 57 - HN LYS+ 60 7.53 +/- 1.43 9.758% * 0.0298% (0.34 1.0 0.02 0.02) = 0.004% HA TRP 51 - HN LYS+ 60 10.40 +/- 2.06 2.009% * 0.0867% (0.99 1.0 0.02 0.02) = 0.003% HA SER 27 - HN LYS+ 60 16.21 +/- 3.92 1.820% * 0.0857% (0.98 1.0 0.02 0.02) = 0.002% HA2 GLY 26 - HN LYS+ 60 14.86 +/- 3.64 1.028% * 0.0668% (0.76 1.0 0.02 0.02) = 0.001% HA ALA 37 - HN LYS+ 60 20.10 +/- 3.23 0.226% * 0.0867% (0.99 1.0 0.02 0.02) = 0.000% HA SER 88 - HN LYS+ 60 23.24 +/- 4.74 0.265% * 0.0635% (0.72 1.0 0.02 0.02) = 0.000% HA ALA 91 - HN LYS+ 60 23.79 +/- 4.60 0.205% * 0.0730% (0.83 1.0 0.02 0.02) = 0.000% HA PRO 104 - HN LYS+ 60 16.98 +/- 4.45 0.656% * 0.0195% (0.22 1.0 0.02 0.02) = 0.000% HA THR 95 - HN LYS+ 60 20.37 +/- 3.57 0.290% * 0.0270% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 790 (1.57, 8.83, 118.01 ppm): 10 chemical-shift based assignments, quality = 0.96, support = 5.05, residual support = 41.6: HD3 LYS+ 60 - HN LYS+ 60 2.85 +/- 0.57 80.730% * 97.4867% (0.96 5.05 41.67) = 99.941% kept HG12 ILE 29 - HN LYS+ 60 11.78 +/- 3.31 4.076% * 0.2749% (0.68 0.02 0.02) = 0.014% QG2 THR 24 - HN LYS+ 60 11.60 +/- 3.66 5.793% * 0.1502% (0.37 0.02 0.02) = 0.011% HD3 LYS+ 81 - HN LYS+ 60 21.54 +/- 7.01 1.775% * 0.3694% (0.92 0.02 0.02) = 0.008% HG13 ILE 29 - HN LYS+ 60 11.97 +/- 3.17 3.241% * 0.1948% (0.48 0.02 0.02) = 0.008% HG LEU 17 - HN LYS+ 60 18.70 +/- 5.37 0.992% * 0.3966% (0.99 0.02 0.02) = 0.005% QB ALA 42 - HN LYS+ 60 12.53 +/- 2.07 1.392% * 0.2749% (0.68 0.02 0.02) = 0.005% HB ILE 19 - HN LYS+ 60 16.58 +/- 2.84 0.775% * 0.3993% (0.99 0.02 0.02) = 0.004% HB3 LYS+ 32 - HN LYS+ 60 17.51 +/- 3.53 0.795% * 0.2105% (0.52 0.02 0.02) = 0.002% HB3 LEU 90 - HN LYS+ 60 22.20 +/- 5.27 0.431% * 0.2427% (0.60 0.02 0.02) = 0.001% Reference assignment not found: HG3 LYS+ 60 - HN LYS+ 60 Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 791 (0.70, 8.83, 118.01 ppm): 11 chemical-shift based assignments, quality = 0.915, support = 1.22, residual support = 3.08: QG2 ILE 48 - HN LYS+ 60 5.80 +/- 2.16 32.009% * 57.5487% (0.94 1.40 3.82) = 80.359% kept QG2 ILE 101 - HN LYS+ 60 10.74 +/- 3.55 12.565% * 25.1507% (1.00 0.58 0.02) = 13.786% kept HG LEU 74 - HN LYS+ 60 15.15 +/- 5.51 6.528% * 9.1395% (0.52 0.40 0.02) = 2.603% kept QG2 ILE 68 - HN LYS+ 60 13.77 +/- 5.14 12.177% * 2.6148% (0.60 0.10 0.02) = 1.389% kept QG1 VAL 62 - HN LYS+ 60 7.71 +/- 0.95 13.631% * 2.2592% (0.15 0.34 0.45) = 1.343% kept QD1 ILE 68 - HN LYS+ 60 12.40 +/- 4.54 9.819% * 0.6652% (0.15 0.10 0.02) = 0.285% kept QG2 THR 96 - HN LYS+ 60 15.62 +/- 3.28 2.155% * 0.8435% (0.96 0.02 0.02) = 0.079% QD1 ILE 19 - HN LYS+ 60 13.78 +/- 2.03 2.073% * 0.6004% (0.68 0.02 0.02) = 0.054% QG1 VAL 40 - HN LYS+ 60 12.40 +/- 3.70 6.450% * 0.1531% (0.17 0.02 0.02) = 0.043% QG2 VAL 94 - HN LYS+ 60 16.83 +/- 3.65 1.499% * 0.5302% (0.60 0.02 0.02) = 0.035% HG12 ILE 19 - HN LYS+ 60 17.22 +/- 2.42 1.095% * 0.4949% (0.56 0.02 0.02) = 0.024% Reference assignment not found: HG2 PRO 59 - HN LYS+ 60 Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Peak 794 (7.60, 7.61, 117.98 ppm): 1 diagonal assignment: * HN ASP- 25 - HN ASP- 25 (0.96) kept Peak 795 (8.11, 7.61, 117.98 ppm): 3 chemical-shift based assignments, quality = 0.863, support = 4.82, residual support = 12.8: * T HN GLY 26 - HN ASP- 25 2.55 +/- 0.39 98.828% * 99.8220% (0.86 10.00 4.82 12.76) = 99.999% kept HN VAL 122 - HN ASP- 25 20.21 +/- 5.64 1.029% * 0.0652% (0.56 1.00 0.02 0.02) = 0.001% HN SER 88 - HN ASP- 25 24.69 +/- 3.30 0.143% * 0.1128% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 796 (2.62, 7.61, 117.98 ppm): 6 chemical-shift based assignments, quality = 0.918, support = 3.03, residual support = 23.3: * O HB2 ASP- 25 - HN ASP- 25 2.52 +/- 0.36 91.939% * 99.6012% (0.92 10.0 3.03 23.33) = 99.992% kept HA1 GLY 58 - HN ASP- 25 10.13 +/- 3.59 4.916% * 0.1076% (0.99 1.0 0.02 0.02) = 0.006% HE2 LYS+ 20 - HN ASP- 25 11.21 +/- 1.35 1.463% * 0.1077% (0.99 1.0 0.02 0.02) = 0.002% HB2 PHE 34 - HN ASP- 25 19.34 +/- 1.71 0.256% * 0.0901% (0.83 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - HN ASP- 25 18.16 +/- 5.54 1.212% * 0.0150% (0.14 1.0 0.02 0.02) = 0.000% HG2 MET 118 - HN ASP- 25 24.13 +/- 6.11 0.214% * 0.0783% (0.72 1.0 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 797 (9.35, 7.61, 117.98 ppm): 1 chemical-shift based assignment, quality = 0.76, support = 5.31, residual support = 10.3: * HN THR 24 - HN ASP- 25 2.54 +/- 0.28 100.000% *100.0000% (0.76 5.31 10.30) = 100.000% kept Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 798 (4.60, 7.61, 117.98 ppm): 3 chemical-shift based assignments, quality = 0.975, support = 3.62, residual support = 23.3: * O HA ASP- 25 - HN ASP- 25 2.87 +/- 0.04 98.155% * 99.9006% (0.98 10.0 3.62 23.33) = 99.999% kept HA LYS+ 72 - HN ASP- 25 21.79 +/- 5.52 0.516% * 0.0740% (0.72 1.0 0.02 0.02) = 0.000% HA LYS+ 78 - HN ASP- 25 20.55 +/- 7.42 1.329% * 0.0254% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 799 (3.09, 7.61, 117.98 ppm): 3 chemical-shift based assignments, quality = 0.409, support = 3.03, residual support = 23.3: * O HB3 ASP- 25 - HN ASP- 25 3.11 +/- 0.51 90.853% * 99.6874% (0.41 10.0 3.03 23.33) = 99.988% kept HA VAL 47 - HN ASP- 25 12.72 +/- 3.20 2.338% * 0.2340% (0.96 1.0 0.02 0.02) = 0.006% HA1 GLY 58 - HN ASP- 25 10.13 +/- 3.59 6.809% * 0.0786% (0.32 1.0 0.02 0.02) = 0.006% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 800 (4.40, 7.61, 117.98 ppm): 14 chemical-shift based assignments, quality = 0.388, support = 0.273, residual support = 0.219: HA SER 27 - HN ASP- 25 6.33 +/- 0.68 36.145% * 35.2914% (0.28 0.34 0.27) = 80.163% kept HA ASN 57 - HN ASP- 25 12.09 +/- 3.92 12.863% * 7.1598% (0.94 0.02 0.02) = 5.788% kept HA PRO 104 - HN ASP- 25 15.24 +/- 6.28 10.091% * 7.5520% (0.99 0.02 0.02) = 4.789% kept HA PRO 112 - HN ASP- 25 19.87 +/- 5.89 6.762% * 7.3044% (0.96 0.02 0.02) = 3.104% kept HA LYS+ 66 - HN ASP- 25 16.78 +/- 4.81 9.667% * 3.6841% (0.48 0.02 0.02) = 2.238% kept HA THR 95 - HN ASP- 25 17.85 +/- 1.86 1.798% * 7.3044% (0.96 0.02 0.02) = 0.825% kept HA TRP 51 - HN ASP- 25 10.58 +/- 1.69 10.241% * 1.1678% (0.15 0.02 0.02) = 0.752% kept HA PRO 116 - HN ASP- 25 23.10 +/- 6.27 1.502% * 6.9869% (0.92 0.02 0.02) = 0.659% kept HA LYS+ 60 - HN ASP- 25 14.92 +/- 3.24 6.700% * 1.3255% (0.17 0.02 0.02) = 0.558% kept HA PRO 86 - HN ASP- 25 23.49 +/- 3.70 0.896% * 6.5654% (0.86 0.02 0.02) = 0.370% kept HA HIS+ 14 - HN ASP- 25 25.45 +/- 2.33 0.666% * 5.4961% (0.72 0.02 0.02) = 0.230% kept HA SER 88 - HN ASP- 25 25.06 +/- 3.35 0.696% * 4.5907% (0.60 0.02 0.02) = 0.201% kept HA ALA 91 - HN ASP- 25 24.68 +/- 3.32 0.788% * 3.6841% (0.48 0.02 0.02) = 0.182% kept HA ALA 37 - HN ASP- 25 22.75 +/- 2.88 1.186% * 1.8873% (0.25 0.02 0.02) = 0.141% kept Reference assignment not found: HA THR 24 - HN ASP- 25 Distance limit 5.33 A violated in 2 structures by 0.62 A, kept. Not enough total support, support cutoff is 0.48 Peak unassigned. Peak 801 (1.73, 7.61, 117.98 ppm): 5 chemical-shift based assignments, quality = 0.446, support = 2.21, residual support = 4.39: HB3 LEU 23 - HN ASP- 25 3.63 +/- 0.80 94.217% * 96.0296% (0.45 2.21 4.39) = 99.935% kept HB ILE 48 - HN ASP- 25 13.22 +/- 1.78 3.139% * 1.1743% (0.60 0.02 0.02) = 0.041% HB2 GLN 16 - HN ASP- 25 22.27 +/- 4.00 0.684% * 1.6171% (0.83 0.02 0.02) = 0.012% HB2 LYS+ 117 - HN ASP- 25 23.60 +/- 6.34 0.884% * 0.7959% (0.41 0.02 0.02) = 0.008% HB2 LEU 17 - HN ASP- 25 19.43 +/- 3.74 1.077% * 0.3831% (0.20 0.02 0.02) = 0.005% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 802 (1.92, 7.61, 117.98 ppm): 16 chemical-shift based assignments, quality = 0.989, support = 2.2, residual support = 4.38: * HB2 LEU 23 - HN ASP- 25 3.38 +/- 0.67 58.333% * 93.4361% (0.99 2.21 4.39) = 99.661% kept HB ILE 29 - HN ASP- 25 8.83 +/- 1.62 5.733% * 0.7821% (0.92 0.02 0.02) = 0.082% HB3 ARG+ 53 - HN ASP- 25 11.28 +/- 4.85 10.139% * 0.4124% (0.48 0.02 0.02) = 0.076% HB3 GLU- 56 - HN ASP- 25 12.91 +/- 3.54 3.392% * 0.8473% (1.00 0.02 0.02) = 0.053% HB3 GLN 102 - HN ASP- 25 12.75 +/- 4.12 2.550% * 0.6475% (0.76 0.02 0.02) = 0.030% HB2 GLU- 75 - HN ASP- 25 17.53 +/- 6.93 5.098% * 0.2615% (0.31 0.02 0.02) = 0.024% HB3 LYS+ 55 - HN ASP- 25 10.97 +/- 4.50 6.822% * 0.1484% (0.17 0.02 0.02) = 0.019% HB2 PRO 112 - HN ASP- 25 19.03 +/- 5.56 1.499% * 0.6704% (0.79 0.02 0.02) = 0.018% HD3 LYS+ 63 - HN ASP- 25 18.72 +/- 2.77 0.607% * 0.7821% (0.92 0.02 0.02) = 0.009% HG2 PRO 112 - HN ASP- 25 18.16 +/- 5.54 1.757% * 0.2679% (0.31 0.02 0.02) = 0.009% HB2 PRO 116 - HN ASP- 25 23.14 +/- 6.62 0.814% * 0.5139% (0.60 0.02 0.02) = 0.008% HG3 PRO 31 - HN ASP- 25 13.58 +/- 2.32 1.633% * 0.1307% (0.15 0.02 0.02) = 0.004% HB2 GLU- 10 - HN ASP- 25 25.75 +/- 3.94 0.265% * 0.5139% (0.60 0.02 0.02) = 0.002% HB3 CYS 123 - HN ASP- 25 24.06 +/- 5.65 0.423% * 0.2890% (0.34 0.02 0.02) = 0.002% HB3 GLN 16 - HN ASP- 25 21.54 +/- 3.77 0.502% * 0.1484% (0.17 0.02 0.02) = 0.001% HG2 GLU- 18 - HN ASP- 25 19.71 +/- 1.38 0.430% * 0.1484% (0.17 0.02 0.02) = 0.001% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 803 (1.55, 7.61, 117.98 ppm): 9 chemical-shift based assignments, quality = 0.975, support = 5.01, residual support = 10.3: * QG2 THR 24 - HN ASP- 25 2.68 +/- 0.65 85.972% * 98.0718% (0.98 5.02 10.30) = 99.953% kept HG13 ILE 29 - HN ASP- 25 8.98 +/- 1.50 4.536% * 0.3682% (0.92 0.02 0.02) = 0.020% HG12 ILE 29 - HN ASP- 25 9.09 +/- 1.46 4.104% * 0.3048% (0.76 0.02 0.02) = 0.015% QB ALA 42 - HN ASP- 25 15.20 +/- 2.51 0.912% * 0.3048% (0.76 0.02 0.02) = 0.003% HD3 LYS+ 60 - HN ASP- 25 14.92 +/- 4.29 1.458% * 0.1640% (0.41 0.02 0.02) = 0.003% HD3 LYS+ 81 - HN ASP- 25 22.88 +/- 7.48 1.161% * 0.1941% (0.48 0.02 0.02) = 0.003% HG LEU 17 - HN ASP- 25 18.76 +/- 4.01 0.867% * 0.1361% (0.34 0.02 0.02) = 0.001% HB3 LEU 90 - HN ASP- 25 23.04 +/- 4.17 0.324% * 0.3331% (0.83 0.02 0.02) = 0.001% HB ILE 19 - HN ASP- 25 16.52 +/- 1.16 0.667% * 0.1231% (0.31 0.02 0.02) = 0.001% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 804 (8.58, 8.59, 117.77 ppm): 1 diagonal assignment: * HN THR 39 - HN THR 39 (0.91) kept Peak 805 (4.00, 8.59, 117.77 ppm): 4 chemical-shift based assignments, quality = 0.826, support = 4.25, residual support = 25.7: O HA THR 38 - HN THR 39 2.29 +/- 0.13 97.590% * 99.7445% (0.83 10.0 4.25 25.68) = 99.998% kept HB THR 95 - HN THR 39 12.16 +/- 2.00 0.919% * 0.1152% (0.95 1.0 0.02 0.02) = 0.001% HA1 GLY 92 - HN THR 39 12.98 +/- 3.14 0.973% * 0.0867% (0.72 1.0 0.02 0.02) = 0.001% HA VAL 13 - HN THR 39 16.45 +/- 3.72 0.518% * 0.0535% (0.44 1.0 0.02 0.02) = 0.000% Reference assignment not found: HB THR 39 - HN THR 39 Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 806 (1.38, 8.59, 117.77 ppm): 12 chemical-shift based assignments, quality = 0.988, support = 4.02, residual support = 11.0: * QG2 THR 39 - HN THR 39 2.82 +/- 0.64 75.385% * 97.2696% (0.99 4.02 11.06) = 99.919% kept HB3 LEU 17 - HN THR 39 11.36 +/- 3.38 4.827% * 0.2169% (0.44 0.02 0.02) = 0.014% HG13 ILE 68 - HN THR 39 15.95 +/- 4.68 2.056% * 0.4576% (0.94 0.02 0.02) = 0.013% HG2 LYS+ 78 - HN THR 39 15.31 +/- 6.34 1.791% * 0.4576% (0.94 0.02 0.02) = 0.011% HB3 LYS+ 20 - HN THR 39 12.28 +/- 2.68 2.499% * 0.3130% (0.64 0.02 1.68) = 0.011% QB ALA 93 - HN THR 39 11.11 +/- 2.94 4.806% * 0.1206% (0.25 0.02 0.02) = 0.008% QB ALA 11 - HN THR 39 14.29 +/- 3.02 1.658% * 0.3323% (0.68 0.02 0.02) = 0.008% HG3 LYS+ 81 - HN THR 39 15.18 +/- 6.66 3.024% * 0.1650% (0.34 0.02 0.02) = 0.007% HD3 LYS+ 20 - HN THR 39 13.42 +/- 2.53 1.370% * 0.2739% (0.56 0.02 1.68) = 0.005% HG3 ARG+ 22 - HN THR 39 16.01 +/- 3.28 0.889% * 0.1650% (0.34 0.02 0.02) = 0.002% HG LEU 67 - HN THR 39 14.66 +/- 2.95 1.020% * 0.1077% (0.22 0.02 0.02) = 0.001% HG13 ILE 100 - HN THR 39 18.53 +/- 3.07 0.676% * 0.1206% (0.25 0.02 0.02) = 0.001% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 807 (1.54, 8.59, 117.77 ppm): 9 chemical-shift based assignments, quality = 0.588, support = 2.63, residual support = 12.7: QB ALA 42 - HN THR 39 3.40 +/- 1.02 64.414% * 87.8867% (0.60 2.69 12.96) = 97.095% kept HB ILE 19 - HN THR 39 8.19 +/- 3.22 20.203% * 7.9782% (0.20 0.75 3.66) = 2.764% kept HB3 LEU 90 - HN THR 39 12.64 +/- 4.34 3.381% * 0.7411% (0.68 0.02 0.02) = 0.043% HG13 ILE 29 - HN THR 39 13.61 +/- 2.61 1.667% * 0.8639% (0.79 0.02 0.02) = 0.025% HG12 ILE 29 - HN THR 39 13.10 +/- 2.46 1.625% * 0.6544% (0.60 0.02 0.02) = 0.018% HG LEU 17 - HN THR 39 11.07 +/- 3.09 4.419% * 0.2402% (0.22 0.02 0.02) = 0.018% QG2 THR 24 - HN THR 39 16.73 +/- 2.91 1.003% * 0.9676% (0.89 0.02 0.02) = 0.017% HD3 LYS+ 81 - HN THR 39 16.40 +/- 6.38 2.381% * 0.3680% (0.34 0.02 0.02) = 0.015% HD3 LYS+ 60 - HN THR 39 17.37 +/- 3.38 0.908% * 0.3000% (0.27 0.02 0.02) = 0.005% Reference assignment not found: HG LEU 43 - HN THR 39 Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 808 (4.74, 8.59, 117.77 ppm): 3 chemical-shift based assignments, quality = 0.173, support = 2.56, residual support = 11.1: O HA THR 39 - HN THR 39 2.62 +/- 0.25 94.786% * 99.5966% (0.17 10.0 2.56 11.06) = 99.988% kept HA LYS+ 20 - HN THR 39 10.44 +/- 2.36 2.999% * 0.2768% (0.48 1.0 0.02 1.68) = 0.009% HA2 GLY 30 - HN THR 39 11.23 +/- 2.81 2.215% * 0.1266% (0.22 1.0 0.02 0.02) = 0.003% Reference assignment not found: HA VAL 40 - HN THR 39 Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 809 (8.74, 8.59, 117.77 ppm): 4 chemical-shift based assignments, quality = 0.664, support = 0.02, residual support = 0.02: HN PHE 34 - HN THR 39 8.81 +/- 2.19 55.861% * 17.8046% (0.52 0.02 0.02) = 45.765% kept HN VAL 62 - HN THR 39 14.67 +/- 2.93 21.107% * 24.5738% (0.72 0.02 0.02) = 23.867% kept HN GLU- 56 - HN THR 39 17.95 +/- 4.46 14.810% * 28.2666% (0.83 0.02 0.02) = 19.262% kept HN ILE 101 - HN THR 39 17.63 +/- 2.50 8.223% * 29.3549% (0.86 0.02 0.02) = 11.106% kept Distance limit 5.50 A violated in 15 structures by 2.90 A, eliminated. Peak unassigned. Peak 810 (7.72, 8.59, 117.77 ppm): 2 chemical-shift based assignments, quality = 0.6, support = 2.77, residual support = 13.0: * T HN ALA 42 - HN THR 39 4.02 +/- 0.79 96.946% * 99.8480% (0.60 10.00 2.77 12.96) = 99.995% kept HN VAL 13 - HN THR 39 16.69 +/- 3.37 3.054% * 0.1520% (0.91 1.00 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 811 (7.88, 8.59, 117.77 ppm): 4 chemical-shift based assignments, quality = 0.643, support = 3.93, residual support = 25.3: * T HN THR 38 - HN THR 39 4.49 +/- 0.10 56.027% * 96.4893% (0.64 10.00 3.98 25.68) = 98.544% kept HN LYS+ 44 - HN THR 39 6.62 +/- 1.22 23.829% * 3.2488% (0.89 1.00 0.49 0.02) = 1.411% kept HD22 ASN 89 - HN THR 39 14.96 +/- 5.77 15.565% * 0.1140% (0.76 1.00 0.02 0.02) = 0.032% HN LEU 90 - HN THR 39 13.19 +/- 5.00 4.579% * 0.1478% (0.98 1.00 0.02 0.02) = 0.012% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 812 (8.01, 8.02, 117.84 ppm): 1 diagonal assignment: * HN SER 27 - HN SER 27 (0.97) kept Peak 813 (4.36, 8.02, 117.84 ppm): 7 chemical-shift based assignments, quality = 0.691, support = 2.32, residual support = 6.48: * O HA2 GLY 26 - HN SER 27 2.99 +/- 0.50 40.384% * 70.3593% (0.87 10.0 2.31 6.72) = 64.797% kept O HA SER 27 - HN SER 27 2.62 +/- 0.27 52.417% * 29.4444% (0.36 10.0 2.34 6.04) = 35.196% kept HA LYS+ 60 - HN SER 27 15.98 +/- 4.01 5.421% * 0.0413% (0.51 1.0 0.02 0.02) = 0.005% HA TRP 51 - HN SER 27 11.12 +/- 2.40 1.170% * 0.0444% (0.55 1.0 0.02 0.02) = 0.001% HB THR 61 - HN SER 27 15.79 +/- 3.49 0.393% * 0.0628% (0.78 1.0 0.02 0.02) = 0.001% HA ALA 37 - HN SER 27 22.02 +/- 2.76 0.099% * 0.0323% (0.40 1.0 0.02 0.02) = 0.000% HA ALA 91 - HN SER 27 22.99 +/- 3.49 0.115% * 0.0155% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 814 (3.78, 8.02, 117.84 ppm): 2 chemical-shift based assignments, quality = 0.15, support = 0.02, residual support = 0.02: HD3 PRO 104 - HN SER 27 15.58 +/- 5.54 55.335% * 50.0000% (0.15 0.02 0.02) = 55.335% kept HD3 PRO 112 - HN SER 27 17.67 +/- 6.21 44.665% * 50.0000% (0.15 0.02 0.02) = 44.665% kept Reference assignment not found: HB3 SER 27 - HN SER 27 Distance limit 4.89 A violated in 19 structures by 8.81 A, eliminated. Peak unassigned. Peak 815 (3.69, 8.02, 117.84 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 0.02, residual support = 0.02: HB2 TRP 51 - HN SER 27 9.98 +/- 1.90 41.178% * 27.3741% (0.81 0.02 0.02) = 43.335% kept HD2 PRO 52 - HN SER 27 12.15 +/- 2.51 26.089% * 31.6279% (0.94 0.02 0.02) = 31.722% kept HA LYS+ 81 - HN SER 27 20.50 +/- 6.28 13.928% * 25.0458% (0.74 0.02 0.02) = 13.411% kept HB3 SER 69 - HN SER 27 19.60 +/- 7.21 18.806% * 15.9522% (0.47 0.02 0.02) = 11.533% kept Reference assignment not found: HA SER 27 - HN SER 27 Distance limit 4.84 A violated in 18 structures by 4.00 A, eliminated. Peak unassigned. Peak 816 (3.51, 8.02, 117.84 ppm): 3 chemical-shift based assignments, quality = 0.216, support = 2.61, residual support = 6.72: O HA1 GLY 26 - HN SER 27 3.13 +/- 0.45 95.863% * 99.5762% (0.22 10.0 2.61 6.72) = 99.990% kept HA1 GLY 30 - HN SER 27 10.79 +/- 0.82 2.901% * 0.2713% (0.59 1.0 0.02 0.02) = 0.008% HA LYS+ 44 - HN SER 27 15.07 +/- 2.16 1.237% * 0.1526% (0.33 1.0 0.02 0.02) = 0.002% Reference assignment not found: HA ILE 48 - HN SER 27 Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 817 (3.86, 8.02, 117.84 ppm): 11 chemical-shift based assignments, quality = 0.666, support = 2.24, residual support = 6.04: O HB3 SER 27 - HN SER 27 3.33 +/- 0.39 89.315% * 99.1646% (0.67 10.0 2.24 6.04) = 99.989% kept HA2 GLY 114 - HN SER 27 21.08 +/- 5.95 2.229% * 0.1295% (0.87 1.0 0.02 0.02) = 0.003% HA GLU- 45 - HN SER 27 15.25 +/- 2.72 2.245% * 0.0934% (0.63 1.0 0.02 0.02) = 0.002% HB3 SER 77 - HN SER 27 20.18 +/- 6.91 1.315% * 0.1295% (0.87 1.0 0.02 0.02) = 0.002% HB2 SER 85 - HN SER 27 20.74 +/- 3.95 0.633% * 0.1333% (0.89 1.0 0.02 0.02) = 0.001% HA LYS+ 117 - HN SER 27 22.94 +/- 6.18 0.793% * 0.0934% (0.63 1.0 0.02 0.02) = 0.001% HB3 SER 88 - HN SER 27 23.99 +/- 3.63 0.350% * 0.1366% (0.92 1.0 0.02 0.02) = 0.001% HD2 PRO 116 - HN SER 27 21.12 +/- 6.03 1.254% * 0.0321% (0.22 1.0 0.02 0.02) = 0.000% HD3 PRO 35 - HN SER 27 19.27 +/- 2.38 0.637% * 0.0401% (0.27 1.0 0.02 0.02) = 0.000% HD2 PRO 86 - HN SER 27 21.34 +/- 4.59 0.617% * 0.0253% (0.17 1.0 0.02 0.02) = 0.000% HA2 GLY 92 - HN SER 27 21.30 +/- 3.35 0.613% * 0.0223% (0.15 1.0 0.02 0.02) = 0.000% Reference assignment not found: HA ILE 48 - HN SER 27 Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 818 (1.71, 8.02, 117.84 ppm): 3 chemical-shift based assignments, quality = 0.5, support = 0.02, residual support = 0.02: HB2 GLN 16 - HN SER 27 19.97 +/- 3.69 20.922% * 55.0681% (0.78 0.02 0.02) = 39.939% kept HD3 LYS+ 55 - HN SER 27 13.54 +/- 4.02 46.108% * 19.1211% (0.27 0.02 0.02) = 30.561% kept HG13 ILE 19 - HN SER 27 15.22 +/- 1.56 32.970% * 25.8108% (0.36 0.02 0.02) = 29.499% kept Distance limit 5.50 A violated in 20 structures by 6.26 A, eliminated. Peak unassigned. Peak 819 (8.18, 8.02, 117.84 ppm): 6 chemical-shift based assignments, quality = 0.603, support = 0.02, residual support = 0.02: HN ALA 33 - HN SER 27 16.39 +/- 1.73 20.420% * 25.0735% (0.70 0.02 0.02) = 33.514% kept HN ASN 119 - HN SER 27 21.10 +/- 5.72 12.998% * 29.9518% (0.84 0.02 0.02) = 25.484% kept HN SER 41 - HN SER 27 18.41 +/- 3.34 13.628% * 18.1667% (0.51 0.02 0.02) = 16.206% kept HN LYS+ 117 - HN SER 27 21.91 +/- 6.03 9.653% * 16.8073% (0.47 0.02 0.02) = 10.620% kept HN GLU- 45 - HN SER 27 15.54 +/- 2.44 21.757% * 5.3277% (0.15 0.02 0.02) = 7.587% kept HN SER 77 - HN SER 27 18.56 +/- 6.58 21.543% * 4.6730% (0.13 0.02 0.02) = 6.590% kept Distance limit 4.87 A violated in 20 structures by 6.67 A, eliminated. Peak unassigned. Peak 820 (9.07, 7.25, 117.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 821 (10.29, 7.25, 117.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 822 (4.09, 8.46, 117.71 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 823 (1.79, 8.46, 117.71 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 824 (4.36, 8.29, 117.49 ppm): 8 chemical-shift based assignments, quality = 0.543, support = 2.43, residual support = 6.43: O HA SER 27 - HN ASP- 28 3.26 +/- 0.43 65.662% * 90.7641% (0.53 10.0 2.48 6.68) = 96.164% kept HA2 GLY 26 - HN ASP- 28 5.33 +/- 1.11 27.412% * 8.6435% (0.98 1.0 1.02 0.02) = 3.823% kept HA TRP 51 - HN ASP- 28 11.51 +/- 2.47 3.171% * 0.1253% (0.73 1.0 0.02 0.02) = 0.006% HB THR 61 - HN ASP- 28 15.70 +/- 3.34 1.028% * 0.1593% (0.92 1.0 0.02 0.02) = 0.003% HA LYS+ 60 - HN ASP- 28 16.26 +/- 3.77 1.362% * 0.1185% (0.69 1.0 0.02 0.02) = 0.003% HA ALA 37 - HN ASP- 28 20.30 +/- 2.28 0.354% * 0.0977% (0.57 1.0 0.02 0.02) = 0.001% HA ALA 91 - HN ASP- 28 20.82 +/- 3.87 0.588% * 0.0532% (0.31 1.0 0.02 0.02) = 0.001% HA SER 88 - HN ASP- 28 21.58 +/- 4.05 0.423% * 0.0384% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 825 (8.29, 8.29, 117.49 ppm): 1 diagonal assignment: * HN ASP- 28 - HN ASP- 28 (1.00) kept Peak 826 (3.85, 8.29, 117.49 ppm): 10 chemical-shift based assignments, quality = 0.375, support = 2.48, residual support = 6.68: HB3 SER 27 - HN ASP- 28 2.45 +/- 0.61 93.802% * 91.0483% (0.37 2.48 6.68) = 99.928% kept HA LYS+ 117 - HN ASP- 28 21.80 +/- 5.85 0.909% * 1.8026% (0.92 0.02 0.02) = 0.019% HA GLU- 45 - HN ASP- 28 14.46 +/- 3.03 1.539% * 0.6661% (0.34 0.02 0.02) = 0.012% HB3 SER 77 - HN ASP- 28 19.23 +/- 6.29 0.686% * 1.1844% (0.61 0.02 0.02) = 0.010% HB2 SER 85 - HN ASP- 28 18.99 +/- 4.47 0.611% * 1.2632% (0.65 0.02 0.02) = 0.009% HA2 GLY 114 - HN ASP- 28 20.18 +/- 5.36 0.460% * 1.1844% (0.61 0.02 0.02) = 0.006% HB3 SER 88 - HN ASP- 28 22.04 +/- 4.31 0.396% * 1.3414% (0.69 0.02 0.02) = 0.006% HA2 GLY 92 - HN ASP- 28 19.07 +/- 3.64 0.505% * 0.7329% (0.37 0.02 0.02) = 0.004% HD3 PRO 116 - HN ASP- 28 20.26 +/- 5.42 0.563% * 0.4347% (0.22 0.02 0.02) = 0.003% HD3 PRO 86 - HN ASP- 28 20.07 +/- 4.60 0.530% * 0.3420% (0.17 0.02 0.02) = 0.002% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 827 (3.75, 8.29, 117.49 ppm): 2 chemical-shift based assignments, quality = 0.941, support = 0.02, residual support = 0.02: HA LEU 43 - HN ASP- 28 13.13 +/- 2.30 57.889% * 47.3359% (0.90 0.02 0.02) = 55.269% kept HD3 PRO 104 - HN ASP- 28 16.46 +/- 4.72 42.111% * 52.6641% (1.00 0.02 0.02) = 44.731% kept Reference assignment not found: HB3 SER 27 - HN ASP- 28 Distance limit 4.73 A violated in 20 structures by 7.08 A, eliminated. Peak unassigned. Peak 828 (2.11, 8.29, 117.49 ppm): 16 chemical-shift based assignments, quality = 0.34, support = 3.15, residual support = 36.5: * O HB2 ASP- 28 - HN ASP- 28 3.46 +/- 0.37 68.977% * 96.7573% (0.34 10.0 3.15 36.53) = 99.881% kept HA1 GLY 58 - HN ASP- 28 11.86 +/- 3.52 4.142% * 0.7782% (0.22 1.0 0.25 0.02) = 0.048% HG2 GLU- 45 - HN ASP- 28 15.45 +/- 3.87 3.750% * 0.1835% (0.65 1.0 0.02 0.02) = 0.010% HB3 GLU- 75 - HN ASP- 28 15.79 +/- 5.04 2.337% * 0.2686% (0.95 1.0 0.02 0.02) = 0.009% HB3 LEU 43 - HN ASP- 28 12.55 +/- 2.01 2.189% * 0.2737% (0.96 1.0 0.02 0.02) = 0.009% HG2 PRO 112 - HN ASP- 28 16.64 +/- 5.03 2.060% * 0.2455% (0.86 1.0 0.02 0.02) = 0.008% HB VAL 105 - HN ASP- 28 18.74 +/- 6.03 2.047% * 0.2369% (0.83 1.0 0.02 0.02) = 0.007% HG3 GLU- 64 - HN ASP- 28 17.13 +/- 3.91 1.705% * 0.2485% (0.87 1.0 0.02 0.02) = 0.006% HB VAL 65 - HN ASP- 28 17.61 +/- 4.77 1.879% * 0.1720% (0.61 1.0 0.02 0.02) = 0.005% HB2 MET 118 - HN ASP- 28 21.22 +/- 5.31 2.435% * 0.1166% (0.41 1.0 0.02 0.02) = 0.004% HG2 GLU- 64 - HN ASP- 28 17.47 +/- 4.29 1.689% * 0.1443% (0.51 1.0 0.02 0.02) = 0.004% HB2 LYS+ 110 - HN ASP- 28 19.65 +/- 6.60 3.854% * 0.0632% (0.22 1.0 0.02 0.02) = 0.004% HB VAL 87 - HN ASP- 28 22.29 +/- 4.56 0.451% * 0.2811% (0.99 1.0 0.02 0.02) = 0.002% HD3 LYS+ 110 - HN ASP- 28 20.73 +/- 6.33 1.776% * 0.0497% (0.17 1.0 0.02 0.02) = 0.001% HB3 PRO 35 - HN ASP- 28 20.10 +/- 1.67 0.410% * 0.1021% (0.36 1.0 0.02 0.02) = 0.001% HB VAL 125 - HN ASP- 28 25.75 +/- 5.98 0.299% * 0.0789% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 829 (2.37, 8.29, 117.49 ppm): 7 chemical-shift based assignments, quality = 0.411, support = 3.54, residual support = 36.4: * O HB3 ASP- 28 - HN ASP- 28 3.52 +/- 0.22 70.938% * 94.5584% (0.41 10.0 3.55 36.53) = 99.676% kept HB3 GLU- 50 - HN ASP- 28 13.15 +/- 3.85 3.878% * 2.7896% (0.92 1.0 0.26 0.02) = 0.161% kept HA1 GLY 58 - HN ASP- 28 11.86 +/- 3.52 3.662% * 1.9390% (0.67 1.0 0.25 0.02) = 0.106% kept HG3 GLU- 50 - HN ASP- 28 13.46 +/- 3.92 16.096% * 0.1842% (0.80 1.0 0.02 0.02) = 0.044% HG2 PRO 112 - HN ASP- 28 16.64 +/- 5.03 2.500% * 0.1738% (0.75 1.0 0.02 0.02) = 0.006% HB2 LYS+ 78 - HN ASP- 28 18.87 +/- 6.19 2.511% * 0.1488% (0.65 1.0 0.02 0.02) = 0.006% HB3 PRO 35 - HN ASP- 28 20.10 +/- 1.67 0.415% * 0.2063% (0.90 1.0 0.02 0.02) = 0.001% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 830 (5.97, 8.29, 117.49 ppm): 1 chemical-shift based assignment, quality = 0.486, support = 3.17, residual support = 36.5: * O HA ASP- 28 - HN ASP- 28 2.89 +/- 0.02 100.000% *100.0000% (0.49 10.0 3.17 36.53) = 100.000% kept Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 831 (3.66, 8.29, 117.49 ppm): 1 chemical-shift based assignment, quality = 0.341, support = 0.02, residual support = 0.02: HD2 PRO 52 - HN ASP- 28 12.66 +/- 2.52 100.000% *100.0000% (0.34 0.02 0.02) = 100.000% kept Reference assignment not found: HA SER 27 - HN ASP- 28 Distance limit 5.08 A violated in 20 structures by 7.59 A, eliminated. Peak unassigned. Peak 832 (2.65, 7.66, 117.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 833 (-0.75, 7.66, 117.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 834 (1.41, 7.75, 117.09 ppm): 12 chemical-shift based assignments, quality = 0.956, support = 2.86, residual support = 7.44: * O QB ALA 37 - HN ALA 37 2.55 +/- 0.40 65.084% * 90.3230% (0.96 10.0 2.88 7.49) = 98.017% kept QG2 THR 38 - HN ALA 37 5.35 +/- 0.98 13.882% * 7.9447% (0.72 1.0 2.34 5.26) = 1.839% kept QB ALA 91 - HN ALA 37 10.33 +/- 3.31 6.484% * 1.1970% (0.80 1.0 0.32 0.02) = 0.129% kept QB ALA 93 - HN ALA 37 10.12 +/- 2.87 4.469% * 0.0749% (0.80 1.0 0.02 0.02) = 0.006% HD3 LYS+ 44 - HN ALA 37 11.68 +/- 3.03 3.156% * 0.0839% (0.89 1.0 0.02 0.02) = 0.004% HG LEU 67 - HN ALA 37 17.57 +/- 4.02 1.951% * 0.0782% (0.83 1.0 0.02 0.02) = 0.003% HG LEU 90 - HN ALA 37 12.76 +/- 4.77 3.721% * 0.0260% (0.28 1.0 0.02 0.02) = 0.002% HD3 LYS+ 20 - HN ALA 37 15.44 +/- 1.83 0.483% * 0.0420% (0.45 1.0 0.02 0.02) = 0.000% HG13 ILE 100 - HN ALA 37 20.99 +/- 3.85 0.195% * 0.0749% (0.80 1.0 0.02 0.02) = 0.000% HD3 LYS+ 113 - HN ALA 37 22.70 +/- 4.86 0.190% * 0.0568% (0.60 1.0 0.02 0.02) = 0.000% HG3 LYS+ 55 - HN ALA 37 21.93 +/- 2.99 0.181% * 0.0530% (0.56 1.0 0.02 0.02) = 0.000% HG3 LYS+ 113 - HN ALA 37 22.47 +/- 4.81 0.205% * 0.0456% (0.48 1.0 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 835 (7.76, 7.75, 117.09 ppm): 1 diagonal assignment: * HN ALA 37 - HN ALA 37 (0.94) kept Peak 836 (4.37, 7.75, 117.09 ppm): 10 chemical-shift based assignments, quality = 0.892, support = 2.99, residual support = 7.49: * O HA ALA 37 - HN ALA 37 2.61 +/- 0.31 83.583% * 99.3066% (0.89 10.0 2.99 7.49) = 99.987% kept HA ALA 91 - HN ALA 37 12.46 +/- 4.22 8.342% * 0.0716% (0.64 1.0 0.02 0.02) = 0.007% HA SER 88 - HN ALA 37 14.19 +/- 5.93 4.665% * 0.0583% (0.52 1.0 0.02 0.02) = 0.003% HB THR 61 - HN ALA 37 19.20 +/- 3.29 0.376% * 0.1085% (0.98 1.0 0.02 0.02) = 0.000% HA THR 95 - HN ALA 37 12.69 +/- 2.14 2.001% * 0.0194% (0.17 1.0 0.02 0.02) = 0.000% HA LYS+ 60 - HN ALA 37 20.73 +/- 3.75 0.259% * 0.1069% (0.96 1.0 0.02 0.02) = 0.000% HA TRP 51 - HN ALA 37 20.45 +/- 2.85 0.222% * 0.1085% (0.98 1.0 0.02 0.02) = 0.000% HA SER 27 - HN ALA 37 21.63 +/- 2.03 0.176% * 0.0961% (0.86 1.0 0.02 0.02) = 0.000% HA2 GLY 26 - HN ALA 37 21.91 +/- 2.66 0.164% * 0.1022% (0.92 1.0 0.02 0.02) = 0.000% HA ASN 57 - HN ALA 37 21.54 +/- 3.54 0.213% * 0.0219% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 837 (2.52, 7.75, 117.09 ppm): 6 chemical-shift based assignments, quality = 0.912, support = 3.74, residual support = 20.1: * HB2 ASP- 36 - HN ALA 37 3.50 +/- 0.73 55.079% * 85.9822% (0.99 3.93 22.19) = 89.530% kept HB3 PRO 35 - HN ALA 37 4.36 +/- 1.65 42.839% * 12.9150% (0.28 2.11 2.27) = 10.460% kept HB2 ASP- 115 - HN ALA 37 21.09 +/- 5.28 0.807% * 0.2677% (0.60 0.02 0.02) = 0.004% HA1 GLY 58 - HN ALA 37 20.15 +/- 2.51 0.353% * 0.4101% (0.92 0.02 0.02) = 0.003% HB3 PRO 59 - HN ALA 37 21.24 +/- 3.81 0.462% * 0.2855% (0.64 0.02 0.02) = 0.002% HG2 PRO 112 - HN ALA 37 19.71 +/- 3.77 0.461% * 0.1395% (0.31 0.02 0.02) = 0.001% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 838 (8.88, 7.75, 117.09 ppm): 3 chemical-shift based assignments, quality = 0.995, support = 4.62, residual support = 22.2: * T HN ASP- 36 - HN ALA 37 3.60 +/- 0.70 97.337% * 99.9225% (1.00 10.00 4.62 22.19) = 99.999% kept HN ILE 68 - HN ALA 37 18.16 +/- 4.53 1.936% * 0.0526% (0.52 1.00 0.02 0.02) = 0.001% HN GLN 102 - HN ALA 37 22.23 +/- 3.18 0.728% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 839 (2.63, 7.75, 117.09 ppm): 7 chemical-shift based assignments, quality = 0.372, support = 2.73, residual support = 21.8: * HB3 ASP- 36 - HN ALA 37 3.21 +/- 0.72 73.632% * 88.7630% (0.37 2.78 22.19) = 98.382% kept HB2 PHE 34 - HN ALA 37 6.69 +/- 1.42 17.426% * 5.8405% (0.28 0.25 0.02) = 1.532% kept HG2 MET 118 - HN ALA 37 20.30 +/- 6.98 5.267% * 0.3373% (0.20 0.02 0.02) = 0.027% HE2 LYS+ 20 - HN ALA 37 14.53 +/- 1.74 1.284% * 1.1025% (0.64 0.02 0.02) = 0.021% HB3 ASP- 82 - HN ALA 37 17.64 +/- 4.84 1.646% * 0.8295% (0.48 0.02 0.02) = 0.021% HA1 GLY 58 - HN ALA 37 20.15 +/- 2.51 0.436% * 1.7038% (0.99 0.02 0.02) = 0.011% HB2 ASP- 25 - HN ALA 37 23.80 +/- 2.67 0.308% * 1.4235% (0.83 0.02 0.02) = 0.007% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 840 (1.95, 7.75, 117.09 ppm): 12 chemical-shift based assignments, quality = 0.761, support = 0.02, residual support = 0.02: HB VAL 13 - HN ALA 37 14.31 +/- 4.30 13.342% * 11.3226% (0.89 0.02 0.02) = 17.873% kept HB2 GLU- 75 - HN ALA 37 16.63 +/- 4.04 11.337% * 10.9514% (0.86 0.02 0.02) = 14.689% kept HB2 GLU- 10 - HN ALA 37 14.61 +/- 5.86 17.137% * 7.1478% (0.56 0.02 0.02) = 14.492% kept HG3 PRO 31 - HN ALA 37 17.68 +/- 1.77 7.242% * 12.5134% (0.99 0.02 0.02) = 10.722% kept HG3 PRO 116 - HN ALA 37 20.74 +/- 5.79 7.168% * 11.6545% (0.92 0.02 0.02) = 9.884% kept HB3 LYS+ 55 - HN ALA 37 22.03 +/- 3.32 5.561% * 12.3751% (0.98 0.02 0.02) = 8.142% kept HB2 PRO 116 - HN ALA 37 20.41 +/- 5.97 8.464% * 7.1478% (0.56 0.02 0.02) = 7.158% kept HB VAL 73 - HN ALA 37 18.42 +/- 5.52 8.857% * 4.7383% (0.37 0.02 0.02) = 4.965% kept HB3 GLU- 109 - HN ALA 37 24.48 +/- 5.07 3.400% * 10.1094% (0.80 0.02 0.02) = 4.066% kept HG2 PRO 112 - HN ALA 37 19.71 +/- 3.77 5.612% * 4.9949% (0.39 0.02 0.02) = 3.317% kept HB ILE 29 - HN ALA 37 16.44 +/- 1.86 8.852% * 3.1481% (0.25 0.02 0.02) = 3.297% kept HG3 PRO 104 - HN ALA 37 26.69 +/- 4.10 3.028% * 3.8967% (0.31 0.02 0.02) = 1.396% kept Distance limit 5.10 A violated in 16 structures by 4.36 A, eliminated. Peak unassigned. Peak 841 (4.01, 7.75, 117.09 ppm): 4 chemical-shift based assignments, quality = 0.985, support = 1.54, residual support = 5.24: HA THR 38 - HN ALA 37 4.98 +/- 0.33 62.814% * 97.3718% (0.99 1.55 5.26) = 99.567% kept HA VAL 13 - HN ALA 37 14.49 +/- 4.28 9.959% * 1.0998% (0.86 0.02 0.02) = 0.178% kept HA1 GLY 92 - HN ALA 37 12.01 +/- 4.51 20.561% * 0.3913% (0.31 0.02 0.02) = 0.131% kept HB THR 95 - HN ALA 37 11.53 +/- 1.91 6.665% * 1.1371% (0.89 0.02 0.02) = 0.123% kept Reference assignment not found: HB THR 38 - HN ALA 37 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 842 (8.25, 8.25, 116.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 843 (4.30, 8.25, 116.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 844 (8.05, 8.04, 116.98 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 845 (3.19, 8.04, 116.98 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 846 (8.10, 8.11, 116.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 847 (4.18, 8.11, 116.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 848 (4.41, 8.11, 116.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 849 (4.92, 8.11, 116.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 850 (4.74, 8.11, 116.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 851 (9.07, 9.07, 116.60 ppm): 1 diagonal assignment: * HN GLU- 54 - HN GLU- 54 (0.89) kept Peak 852 (4.23, 9.07, 116.60 ppm): 18 chemical-shift based assignments, quality = 0.959, support = 4.67, residual support = 26.1: * O HA GLU- 54 - HN GLU- 54 2.85 +/- 0.13 68.461% * 98.3581% (0.96 10.0 4.68 26.09) = 99.894% kept HA GLU- 56 - HN GLU- 54 6.26 +/- 1.01 9.178% * 0.6415% (0.37 1.0 0.34 0.02) = 0.087% HA PRO 59 - HN GLU- 54 11.38 +/- 3.00 5.601% * 0.0779% (0.76 1.0 0.02 0.02) = 0.006% HA ALA 42 - HN GLU- 54 15.01 +/- 4.92 1.873% * 0.1017% (0.99 1.0 0.02 0.02) = 0.003% HA SER 49 - HN GLU- 54 10.84 +/- 1.96 1.811% * 0.0999% (0.98 1.0 0.02 0.02) = 0.003% HA GLU- 64 - HN GLU- 54 15.29 +/- 4.98 5.253% * 0.0157% (0.15 1.0 0.02 0.02) = 0.001% HB3 SER 49 - HN GLU- 54 12.04 +/- 1.80 1.191% * 0.0453% (0.44 1.0 0.02 0.02) = 0.001% HA LYS+ 108 - HN GLU- 54 21.98 +/- 5.59 0.410% * 0.0984% (0.96 1.0 0.02 0.02) = 0.001% HA GLU- 10 - HN GLU- 54 25.73 +/- 6.71 0.372% * 0.0984% (0.96 1.0 0.02 0.02) = 0.001% HA GLU- 109 - HN GLU- 54 22.30 +/- 5.82 0.401% * 0.0884% (0.86 1.0 0.02 0.02) = 0.001% HA ASN 76 - HN GLU- 54 19.98 +/- 6.51 0.747% * 0.0457% (0.45 1.0 0.02 0.02) = 0.001% HA GLU- 18 - HN GLU- 54 20.40 +/- 3.33 0.327% * 0.0984% (0.96 1.0 0.02 0.02) = 0.000% HA ASP- 82 - HN GLU- 54 20.43 +/- 7.05 1.675% * 0.0178% (0.17 1.0 0.02 0.02) = 0.000% HA ALA 11 - HN GLU- 54 26.03 +/- 6.56 0.555% * 0.0536% (0.52 1.0 0.02 0.02) = 0.000% HA GLU- 12 - HN GLU- 54 26.27 +/- 6.29 0.474% * 0.0577% (0.56 1.0 0.02 0.02) = 0.000% HA ASN 119 - HN GLU- 54 21.90 +/- 6.38 0.505% * 0.0419% (0.41 1.0 0.02 0.02) = 0.000% HA GLU- 107 - HN GLU- 54 23.03 +/- 6.09 0.481% * 0.0419% (0.41 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HN GLU- 54 19.22 +/- 5.99 0.683% * 0.0178% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 853 (7.80, 9.07, 116.60 ppm): 5 chemical-shift based assignments, quality = 0.892, support = 3.48, residual support = 12.6: * T HN LYS+ 55 - HN GLU- 54 2.18 +/- 0.50 96.643% * 99.7406% (0.89 10.00 3.48 12.61) = 99.998% kept HN THR 46 - HN GLU- 54 12.64 +/- 3.39 1.889% * 0.0585% (0.52 1.00 0.02 0.02) = 0.001% HN ALA 93 - HN GLU- 54 23.77 +/- 4.88 0.344% * 0.1102% (0.99 1.00 0.02 0.02) = 0.000% HN LYS+ 63 - HN GLU- 54 14.35 +/- 3.27 0.944% * 0.0277% (0.25 1.00 0.02 0.02) = 0.000% HN VAL 87 - HN GLU- 54 22.85 +/- 6.66 0.179% * 0.0630% (0.56 1.00 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 854 (2.22, 9.07, 116.60 ppm): 18 chemical-shift based assignments, quality = 0.795, support = 2.0, residual support = 1.42: HB3 PRO 52 - HN GLU- 54 4.61 +/- 1.57 35.235% * 47.2716% (0.86 2.23 1.72) = 82.646% kept HA1 GLY 58 - HN GLU- 54 8.41 +/- 1.92 11.971% * 13.6539% (0.38 1.47 0.02) = 8.110% kept HG3 GLU- 56 - HN GLU- 54 6.91 +/- 2.07 20.388% * 3.6687% (0.45 0.34 0.02) = 3.711% kept HG2 GLU- 56 - HN GLU- 54 6.86 +/- 1.96 18.793% * 2.7913% (0.34 0.34 0.02) = 2.603% kept HG2 PRO 112 - HN GLU- 54 18.55 +/- 6.26 1.860% * 11.7998% (0.99 0.48 0.02) = 1.089% kept HB2 GLU- 50 - HN GLU- 54 10.10 +/- 1.45 3.627% * 3.7802% (0.99 0.16 0.02) = 0.680% kept HG2 GLU- 64 - HN GLU- 54 15.31 +/- 4.33 1.607% * 8.3685% (0.89 0.38 0.02) = 0.667% kept HG3 GLU- 64 - HN GLU- 54 14.73 +/- 4.00 1.531% * 5.2096% (0.58 0.37 0.02) = 0.396% kept HG3 GLN 102 - HN GLU- 54 15.86 +/- 4.17 1.812% * 0.4709% (0.96 0.02 0.02) = 0.042% HG3 MET 97 - HN GLU- 54 19.03 +/- 2.80 0.502% * 0.4709% (0.96 0.02 0.02) = 0.012% HG3 GLU- 18 - HN GLU- 54 20.77 +/- 3.61 0.413% * 0.4869% (0.99 0.02 0.02) = 0.010% HG3 GLN 16 - HN GLU- 54 22.55 +/- 5.75 0.513% * 0.3157% (0.64 0.02 0.02) = 0.008% HG3 GLU- 109 - HN GLU- 54 22.69 +/- 6.03 0.367% * 0.4376% (0.89 0.02 0.02) = 0.008% HB3 PRO 35 - HN GLU- 54 22.94 +/- 4.85 0.363% * 0.3965% (0.81 0.02 0.02) = 0.007% HG3 MET 126 - HN GLU- 54 29.66 +/- 7.06 0.185% * 0.4376% (0.89 0.02 0.02) = 0.004% HG3 GLU- 10 - HN GLU- 54 25.64 +/- 6.61 0.368% * 0.1831% (0.37 0.02 0.02) = 0.003% HB3 ASN 15 - HN GLU- 54 23.86 +/- 4.41 0.259% * 0.1217% (0.25 0.02 0.02) = 0.002% HG2 MET 126 - HN GLU- 54 30.08 +/- 7.32 0.205% * 0.1357% (0.28 0.02 0.02) = 0.001% Reference assignment not found: HG3 GLU- 54 - HN GLU- 54 Distance limit 4.64 A violated in 0 structures by 0.01 A, kept. Peak 855 (2.05, 9.07, 116.60 ppm): 15 chemical-shift based assignments, quality = 0.277, support = 4.04, residual support = 26.0: O HB3 GLU- 54 - HN GLU- 54 2.80 +/- 0.28 78.258% * 87.5811% (0.28 10.0 4.05 26.09) = 99.534% kept HA1 GLY 58 - HN GLU- 54 8.41 +/- 1.92 5.357% * 3.4415% (0.15 1.0 1.47 0.02) = 0.268% kept HG2 PRO 112 - HN GLU- 54 18.55 +/- 6.26 1.669% * 5.2886% (0.69 1.0 0.48 0.02) = 0.128% kept HG3 GLU- 64 - HN GLU- 54 14.73 +/- 4.00 1.217% * 2.0533% (0.35 1.0 0.37 0.02) = 0.036% HB2 GLU- 45 - HN GLU- 54 12.68 +/- 3.71 2.895% * 0.3122% (0.99 1.0 0.02 0.02) = 0.013% HB VAL 62 - HN GLU- 54 14.88 +/- 4.09 2.877% * 0.1657% (0.52 1.0 0.02 0.02) = 0.007% HB3 GLU- 75 - HN GLU- 54 18.76 +/- 5.99 1.025% * 0.2350% (0.74 1.0 0.02 0.02) = 0.004% HB3 GLU- 45 - HN GLU- 54 13.19 +/- 3.65 2.337% * 0.0972% (0.31 1.0 0.02 0.02) = 0.003% HB ILE 101 - HN GLU- 54 14.97 +/- 4.74 1.279% * 0.1295% (0.41 1.0 0.02 0.02) = 0.002% HG3 PRO 86 - HN GLU- 54 22.69 +/- 7.15 0.432% * 0.2631% (0.83 1.0 0.02 0.02) = 0.002% HB3 LYS+ 110 - HN GLU- 54 22.64 +/- 5.55 0.328% * 0.1911% (0.60 1.0 0.02 0.02) = 0.001% HB3 PRO 31 - HN GLU- 54 17.74 +/- 3.63 1.060% * 0.0486% (0.15 1.0 0.02 0.02) = 0.001% HB3 LYS+ 120 - HN GLU- 54 21.77 +/- 5.99 0.532% * 0.0785% (0.25 1.0 0.02 0.02) = 0.001% HB3 GLU- 10 - HN GLU- 54 25.45 +/- 6.37 0.350% * 0.0623% (0.20 1.0 0.02 0.02) = 0.000% HB3 PRO 35 - HN GLU- 54 22.94 +/- 4.85 0.383% * 0.0522% (0.16 1.0 0.02 0.02) = 0.000% Reference assignment not found: HG3 ARG+ 53 - HN GLU- 54 Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 856 (1.91, 9.07, 116.60 ppm): 14 chemical-shift based assignments, quality = 0.915, support = 4.26, residual support = 40.6: HB3 ARG+ 53 - HN GLU- 54 3.14 +/- 0.64 66.712% * 88.5040% (0.92 4.29 40.93) = 99.110% kept HB3 GLU- 56 - HN GLU- 54 7.49 +/- 1.00 6.728% * 5.4390% (0.72 0.34 0.02) = 0.614% kept HG2 PRO 112 - HN GLU- 54 18.55 +/- 6.26 2.907% * 3.1104% (0.29 0.48 0.02) = 0.152% kept HB2 LEU 23 - HN GLU- 54 9.98 +/- 3.71 7.430% * 0.3068% (0.68 0.02 0.02) = 0.038% HB2 PRO 112 - HN GLU- 54 19.38 +/- 6.39 3.088% * 0.4460% (0.99 0.02 0.02) = 0.023% HB3 CYS 123 - HN GLU- 54 23.96 +/- 7.34 2.858% * 0.3576% (0.80 0.02 0.02) = 0.017% HB3 GLN 102 - HN GLU- 54 15.92 +/- 4.65 1.875% * 0.4457% (0.99 0.02 0.02) = 0.014% HD3 LYS+ 63 - HN GLU- 54 15.68 +/- 4.39 1.935% * 0.4123% (0.92 0.02 0.02) = 0.013% HB ILE 29 - HN GLU- 54 12.08 +/- 2.24 2.303% * 0.2174% (0.48 0.02 0.02) = 0.008% HG2 GLU- 18 - HN GLU- 54 20.94 +/- 3.74 0.877% * 0.2529% (0.56 0.02 0.02) = 0.004% HB3 GLN 16 - HN GLU- 54 22.05 +/- 5.65 0.595% * 0.2529% (0.56 0.02 0.02) = 0.003% HB2 PRO 116 - HN GLU- 54 23.30 +/- 7.71 1.635% * 0.0884% (0.20 0.02 0.02) = 0.002% HG3 LYS+ 120 - HN GLU- 54 22.49 +/- 6.36 0.681% * 0.0782% (0.17 0.02 0.02) = 0.001% HB2 GLU- 10 - HN GLU- 54 25.68 +/- 6.47 0.378% * 0.0884% (0.20 0.02 0.02) = 0.001% Reference assignment not found: HB3 GLU- 54 - HN GLU- 54 Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 857 (4.12, 9.07, 116.60 ppm): 10 chemical-shift based assignments, quality = 0.722, support = 4.42, residual support = 40.9: * O HA ARG+ 53 - HN GLU- 54 3.57 +/- 0.14 73.003% * 99.3217% (0.72 10.0 4.42 40.93) = 99.969% kept HA THR 46 - HN GLU- 54 11.86 +/- 3.62 6.451% * 0.1294% (0.94 1.0 0.02 0.02) = 0.012% HD2 PRO 59 - HN GLU- 54 10.26 +/- 2.40 7.603% * 0.0774% (0.56 1.0 0.02 0.02) = 0.008% HB3 SER 49 - HN GLU- 54 12.04 +/- 1.80 2.488% * 0.1222% (0.89 1.0 0.02 0.02) = 0.004% HA THR 24 - HN GLU- 54 13.00 +/- 4.71 5.130% * 0.0380% (0.28 1.0 0.02 0.02) = 0.003% HA LYS+ 63 - HN GLU- 54 15.24 +/- 3.65 1.827% * 0.0830% (0.60 1.0 0.02 0.02) = 0.002% HA LYS+ 110 - HN GLU- 54 22.00 +/- 5.69 1.271% * 0.0613% (0.45 1.0 0.02 0.02) = 0.001% HA ALA 70 - HN GLU- 54 23.73 +/- 6.98 0.759% * 0.0885% (0.64 1.0 0.02 0.02) = 0.001% HA2 GLY 71 - HN GLU- 54 23.64 +/- 6.55 0.802% * 0.0513% (0.37 1.0 0.02 0.02) = 0.001% HB2 SER 88 - HN GLU- 54 25.07 +/- 6.52 0.666% * 0.0271% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 858 (8.43, 9.07, 116.60 ppm): 5 chemical-shift based assignments, quality = 0.993, support = 5.08, residual support = 40.9: * T HN ARG+ 53 - HN GLU- 54 2.84 +/- 0.29 96.034% * 98.7826% (0.99 10.00 5.08 40.93) = 99.977% kept T HN CYS 123 - HN GLU- 54 22.57 +/- 7.23 2.100% * 0.9813% (0.99 10.00 0.02 0.02) = 0.022% HN GLU- 75 - HN GLU- 54 18.82 +/- 6.28 0.989% * 0.0981% (0.99 1.00 0.02 0.02) = 0.001% HN LEU 74 - HN GLU- 54 19.70 +/- 5.32 0.592% * 0.0521% (0.52 1.00 0.02 0.02) = 0.000% HN HIS+ 14 - HN GLU- 54 25.22 +/- 5.81 0.283% * 0.0859% (0.86 1.00 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 859 (1.78, 9.07, 116.60 ppm): 8 chemical-shift based assignments, quality = 0.96, support = 6.42, residual support = 40.9: HG3 ARG+ 53 - HN GLU- 54 2.67 +/- 1.08 90.751% * 98.7220% (0.96 6.42 40.93) = 99.983% kept HG2 PRO 31 - HN GLU- 54 17.45 +/- 4.50 1.745% * 0.2661% (0.83 0.02 0.02) = 0.005% HG3 LYS+ 63 - HN GLU- 54 15.13 +/- 4.08 1.363% * 0.2763% (0.86 0.02 0.02) = 0.004% HB3 LYS+ 108 - HN GLU- 54 22.07 +/- 5.70 1.746% * 0.1428% (0.45 0.02 0.02) = 0.003% HB3 LYS+ 63 - HN GLU- 54 15.23 +/- 4.09 1.183% * 0.1428% (0.45 0.02 0.02) = 0.002% HB3 GLU- 18 - HN GLU- 54 20.91 +/- 3.71 0.422% * 0.3122% (0.98 0.02 0.02) = 0.001% HB3 ARG+ 84 - HN GLU- 54 19.97 +/- 5.96 2.121% * 0.0491% (0.15 0.02 0.02) = 0.001% HB2 LEU 17 - HN GLU- 54 20.44 +/- 5.06 0.669% * 0.0886% (0.28 0.02 0.02) = 0.001% Reference assignment not found: HB3 ARG+ 53 - HN GLU- 54 Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 860 (4.02, 7.87, 116.41 ppm): 5 chemical-shift based assignments, quality = 0.686, support = 4.14, residual support = 25.7: O HA THR 38 - HN THR 38 2.92 +/- 0.05 89.063% * 99.7226% (0.69 10.0 4.14 25.66) = 99.993% kept HB3 SER 85 - HN THR 38 11.44 +/- 5.57 6.746% * 0.0404% (0.28 1.0 0.02 0.02) = 0.003% HB THR 95 - HN THR 38 11.28 +/- 1.79 2.550% * 0.0707% (0.49 1.0 0.02 0.02) = 0.002% HA VAL 13 - HN THR 38 15.69 +/- 3.31 1.179% * 0.1423% (0.98 1.0 0.02 0.02) = 0.002% HB3 SER 49 - HN THR 38 17.71 +/- 1.90 0.462% * 0.0240% (0.17 1.0 0.02 0.02) = 0.000% Reference assignment not found: HB THR 38 - HN THR 38 Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 861 (7.86, 7.87, 116.41 ppm): 1 diagonal assignment: * HN THR 38 - HN THR 38 (0.76) kept Peak 862 (1.41, 7.87, 116.41 ppm): 13 chemical-shift based assignments, quality = 0.789, support = 2.94, residual support = 14.9: QB ALA 37 - HN THR 38 3.16 +/- 0.67 39.068% * 48.1950% (1.00 2.31 5.26) = 51.752% kept * QG2 THR 38 - HN THR 38 3.13 +/- 0.66 40.023% * 43.2778% (0.57 3.66 25.66) = 47.608% kept QB ALA 91 - HN THR 38 10.48 +/- 3.29 2.931% * 6.1189% (0.65 0.45 0.02) = 0.493% kept QB ALA 93 - HN THR 38 10.26 +/- 3.17 6.908% * 0.3859% (0.92 0.02 0.02) = 0.073% HD3 LYS+ 44 - HN THR 38 10.21 +/- 2.71 5.804% * 0.3195% (0.76 0.02 0.02) = 0.051% HG LEU 67 - HN THR 38 16.64 +/- 3.31 0.578% * 0.3954% (0.94 0.02 0.02) = 0.006% HG LEU 90 - HN THR 38 12.38 +/- 5.01 2.858% * 0.0732% (0.17 0.02 0.02) = 0.006% HD3 LYS+ 20 - HN THR 38 14.40 +/- 1.52 0.485% * 0.2535% (0.61 0.02 0.02) = 0.003% HG13 ILE 100 - HN THR 38 19.81 +/- 3.55 0.279% * 0.3859% (0.92 0.02 0.02) = 0.003% HD3 LYS+ 113 - HN THR 38 21.41 +/- 4.75 0.243% * 0.1874% (0.45 0.02 0.02) = 0.001% HG3 LYS+ 55 - HN THR 38 20.43 +/- 3.19 0.215% * 0.1719% (0.41 0.02 0.02) = 0.001% HG13 ILE 68 - HN THR 38 18.16 +/- 5.31 0.370% * 0.0931% (0.22 0.02 0.02) = 0.001% HG3 LYS+ 113 - HN THR 38 21.26 +/- 4.43 0.239% * 0.1426% (0.34 0.02 0.02) = 0.001% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 863 (6.61, 7.87, 116.41 ppm): 1 chemical-shift based assignment, quality = 0.135, support = 0.02, residual support = 0.02: HE21 GLN 102 - HN THR 38 21.27 +/- 3.50 100.000% *100.0000% (0.14 0.02 0.02) = 100.000% kept Distance limit 5.02 A violated in 20 structures by 16.25 A, eliminated. Peak unassigned. Peak 864 (0.90, 7.87, 116.41 ppm): 10 chemical-shift based assignments, quality = 0.964, support = 2.29, residual support = 3.87: QG2 VAL 40 - HN THR 38 5.01 +/- 1.90 35.885% * 49.7536% (0.98 2.47 4.92) = 75.038% kept HG3 LYS+ 117 - HN THR 38 19.03 +/- 8.18 11.964% * 41.1986% (0.98 2.04 0.87) = 20.716% kept QG1 VAL 80 - HN THR 38 12.41 +/- 5.07 12.756% * 4.5845% (0.73 0.31 0.02) = 2.458% kept QG2 VAL 80 - HN THR 38 12.10 +/- 5.19 11.356% * 2.8305% (0.45 0.31 0.02) = 1.351% kept QG2 VAL 87 - HN THR 38 11.46 +/- 5.60 19.172% * 0.4031% (0.98 0.02 0.02) = 0.325% kept QG1 VAL 47 - HN THR 38 11.02 +/- 1.84 3.484% * 0.4103% (1.00 0.02 0.02) = 0.060% QD1 LEU 67 - HN THR 38 13.83 +/- 2.91 2.021% * 0.4103% (1.00 0.02 0.02) = 0.035% HG12 ILE 68 - HN THR 38 18.27 +/- 5.19 2.452% * 0.1143% (0.28 0.02 0.02) = 0.012% QG2 VAL 125 - HN THR 38 20.90 +/- 3.31 0.501% * 0.1543% (0.37 0.02 0.02) = 0.003% HG3 LYS+ 110 - HN THR 38 23.15 +/- 3.89 0.411% * 0.1403% (0.34 0.02 0.02) = 0.002% Distance limit 5.21 A violated in 0 structures by 0.04 A, kept. Peak 865 (4.37, 7.87, 116.41 ppm): 11 chemical-shift based assignments, quality = 0.945, support = 2.09, residual support = 5.26: * O HA ALA 37 - HN THR 38 2.94 +/- 0.46 80.471% * 99.2983% (0.94 10.0 2.09 5.26) = 99.985% kept HA ALA 91 - HN THR 38 12.58 +/- 4.12 6.828% * 0.0762% (0.73 1.0 0.02 0.02) = 0.007% HA SER 88 - HN THR 38 13.85 +/- 5.87 6.347% * 0.0637% (0.61 1.0 0.02 0.02) = 0.005% HA THR 95 - HN THR 38 12.47 +/- 2.58 3.760% * 0.0234% (0.22 1.0 0.02 0.02) = 0.001% HB THR 61 - HN THR 38 17.70 +/- 2.87 0.563% * 0.0993% (0.94 1.0 0.02 0.02) = 0.001% HA TRP 51 - HN THR 38 18.76 +/- 2.73 0.489% * 0.1047% (1.00 1.0 0.02 0.02) = 0.001% HA LYS+ 60 - HN THR 38 19.09 +/- 4.00 0.389% * 0.1040% (0.99 1.0 0.02 0.02) = 0.001% HA2 GLY 26 - HN THR 38 20.66 +/- 2.34 0.318% * 0.0911% (0.87 1.0 0.02 0.02) = 0.000% HA SER 27 - HN THR 38 20.44 +/- 1.95 0.289% * 0.0969% (0.92 1.0 0.02 0.02) = 0.000% HA ASN 57 - HN THR 38 19.91 +/- 3.16 0.376% * 0.0262% (0.25 1.0 0.02 0.02) = 0.000% HA PRO 104 - HN THR 38 25.65 +/- 4.04 0.169% * 0.0162% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 866 (8.57, 7.87, 116.41 ppm): 4 chemical-shift based assignments, quality = 0.834, support = 3.95, residual support = 25.4: * T HN THR 39 - HN THR 38 4.49 +/- 0.10 66.016% * 96.0234% (0.83 10.00 3.98 25.68) = 99.092% kept HN VAL 80 - HN THR 38 14.74 +/- 6.58 15.929% * 3.3318% (0.87 1.00 0.67 0.02) = 0.830% kept HN LYS+ 20 - HN THR 38 10.66 +/- 1.75 7.107% * 0.5339% (0.25 1.00 0.37 0.02) = 0.059% HN VAL 73 - HN THR 38 18.35 +/- 5.54 10.948% * 0.1109% (0.96 1.00 0.02 0.02) = 0.019% Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 867 (2.25, 7.87, 116.41 ppm): 19 chemical-shift based assignments, quality = 0.78, support = 0.231, residual support = 0.22: HB3 PRO 35 - HN THR 38 5.66 +/- 1.56 28.734% * 40.7186% (0.91 0.25 0.15) = 74.563% kept HB3 LYS+ 117 - HN THR 38 19.35 +/- 7.24 10.446% * 18.0935% (0.37 0.27 0.87) = 12.045% kept HG3 GLU- 18 - HN THR 38 9.92 +/- 3.90 18.245% * 6.1524% (0.17 0.19 0.02) = 7.154% kept HG3 GLU- 10 - HN THR 38 15.38 +/- 5.16 12.034% * 3.1426% (0.87 0.02 0.02) = 2.410% kept HB3 ASN 15 - HN THR 38 13.28 +/- 3.29 3.866% * 3.4963% (0.96 0.02 0.02) = 0.862% kept HG3 GLU- 64 - HN THR 38 18.02 +/- 4.23 7.883% * 1.2287% (0.34 0.02 0.02) = 0.617% kept HB VAL 80 - HN THR 38 14.86 +/- 6.18 5.704% * 1.6242% (0.45 0.02 0.02) = 0.590% kept HG2 GLU- 64 - HN THR 38 18.16 +/- 4.15 3.275% * 2.3504% (0.65 0.02 0.02) = 0.491% kept HG2 GLU- 56 - HN THR 38 21.75 +/- 5.59 1.110% * 3.2491% (0.90 0.02 0.02) = 0.230% kept HG2 PRO 112 - HN THR 38 18.39 +/- 3.38 0.906% * 3.5872% (0.99 0.02 0.02) = 0.207% kept HG3 GLU- 56 - HN THR 38 21.63 +/- 5.50 0.998% * 2.9010% (0.80 0.02 0.02) = 0.185% kept HG3 GLU- 75 - HN THR 38 16.36 +/- 4.24 1.929% * 1.3597% (0.37 0.02 0.02) = 0.167% kept HB3 PRO 52 - HN THR 38 21.37 +/- 4.44 1.129% * 1.3597% (0.37 0.02 0.02) = 0.098% HG3 GLU- 54 - HN THR 38 22.55 +/- 4.46 0.509% * 2.9010% (0.80 0.02 0.02) = 0.094% HA1 GLY 58 - HN THR 38 18.45 +/- 2.44 0.768% * 1.5674% (0.43 0.02 0.02) = 0.077% HG3 GLU- 107 - HN THR 38 26.61 +/- 5.20 0.349% * 3.1426% (0.87 0.02 0.02) = 0.070% HB3 PRO 112 - HN THR 38 18.83 +/- 4.32 1.044% * 0.9866% (0.27 0.02 0.02) = 0.066% HG3 GLU- 109 - HN THR 38 23.48 +/- 5.38 0.627% * 1.2358% (0.34 0.02 0.02) = 0.049% HG3 GLN 102 - HN THR 38 22.63 +/- 3.61 0.445% * 0.9034% (0.25 0.02 0.02) = 0.026% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. Peak 868 (7.78, 7.79, 116.60 ppm): 1 diagonal assignment: * HN VAL 87 - HN VAL 87 (0.96) kept Peak 869 (0.90, 7.79, 116.60 ppm): 10 chemical-shift based assignments, quality = 0.995, support = 4.87, residual support = 25.9: * QG2 VAL 87 - HN VAL 87 2.68 +/- 0.64 67.692% * 97.6235% (1.00 4.88 25.89) = 99.860% kept QG2 VAL 40 - HN VAL 87 12.56 +/- 4.26 8.672% * 0.4005% (1.00 0.02 0.02) = 0.052% QG1 VAL 80 - HN VAL 87 10.31 +/- 3.72 8.526% * 0.3482% (0.87 0.02 0.02) = 0.045% QG2 VAL 80 - HN VAL 87 10.26 +/- 3.19 8.104% * 0.1239% (0.31 0.02 0.02) = 0.015% QG2 VAL 125 - HN VAL 87 19.13 +/- 4.74 3.148% * 0.2112% (0.53 0.02 0.02) = 0.010% HG3 LYS+ 117 - HN VAL 87 19.97 +/- 7.21 1.117% * 0.3600% (0.90 0.02 0.02) = 0.006% QD1 LEU 67 - HN VAL 87 13.35 +/- 2.65 1.041% * 0.3797% (0.94 0.02 0.02) = 0.006% QG1 VAL 47 - HN VAL 87 15.67 +/- 3.42 0.720% * 0.3934% (0.98 0.02 0.02) = 0.004% HG12 ILE 68 - HN VAL 87 17.89 +/- 4.18 0.754% * 0.0703% (0.17 0.02 0.02) = 0.001% HG3 LYS+ 110 - HN VAL 87 23.36 +/- 6.04 0.227% * 0.0894% (0.22 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 870 (4.46, 7.79, 116.60 ppm): 8 chemical-shift based assignments, quality = 0.693, support = 0.02, residual support = 0.02: HA LYS+ 32 - HN VAL 87 16.13 +/- 5.88 21.278% * 11.2342% (0.57 0.02 0.02) = 22.936% kept HA MET 118 - HN VAL 87 19.29 +/- 6.71 16.106% * 13.6304% (0.69 0.02 0.02) = 21.065% kept HA GLU- 50 - HN VAL 87 22.52 +/- 4.40 9.346% * 17.2124% (0.87 0.02 0.02) = 15.435% kept HA ILE 100 - HN VAL 87 22.05 +/- 3.68 7.756% * 18.3175% (0.92 0.02 0.02) = 13.632% kept HA GLN 102 - HN VAL 87 24.73 +/- 4.39 6.240% * 18.3175% (0.92 0.02 0.02) = 10.967% kept HA SER 77 - HN VAL 87 15.50 +/- 3.12 21.718% * 3.0617% (0.15 0.02 0.02) = 6.380% kept HA MET 126 - HN VAL 87 25.86 +/- 6.90 3.812% * 15.1646% (0.76 0.02 0.02) = 5.547% kept HA CYS 123 - HN VAL 87 19.25 +/- 6.49 13.745% * 3.0617% (0.15 0.02 0.02) = 4.038% kept Reference assignment not found: HA PRO 86 - HN VAL 87 Distance limit 4.41 A violated in 18 structures by 5.73 A, eliminated. Peak unassigned. Peak 871 (4.15, 7.79, 116.60 ppm): 9 chemical-shift based assignments, quality = 0.898, support = 3.94, residual support = 25.7: O HA VAL 87 - HN VAL 87 2.72 +/- 0.26 82.054% * 86.6278% (0.90 10.0 3.97 25.89) = 97.250% kept * HB2 SER 88 - HN VAL 87 5.31 +/- 0.86 15.558% * 12.9101% (0.98 1.0 2.73 18.14) = 2.748% kept HA LYS+ 110 - HN VAL 87 22.60 +/- 5.73 0.453% * 0.0738% (0.76 1.0 0.02 0.02) = 0.000% HA2 GLY 71 - HN VAL 87 20.67 +/- 4.97 0.392% * 0.0807% (0.83 1.0 0.02 0.02) = 0.000% HA ARG+ 53 - HN VAL 87 22.85 +/- 7.26 0.658% * 0.0470% (0.49 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN VAL 87 22.41 +/- 3.82 0.255% * 0.0966% (1.00 1.0 0.02 0.02) = 0.000% HD2 PRO 59 - HN VAL 87 21.43 +/- 4.54 0.282% * 0.0625% (0.65 1.0 0.02 0.02) = 0.000% HB THR 106 - HN VAL 87 26.63 +/- 6.22 0.177% * 0.0508% (0.53 1.0 0.02 0.02) = 0.000% HA VAL 105 - HN VAL 87 26.89 +/- 5.68 0.171% * 0.0508% (0.53 1.0 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 872 (2.11, 7.79, 116.60 ppm): 16 chemical-shift based assignments, quality = 0.834, support = 3.37, residual support = 25.9: * O HB VAL 87 - HN VAL 87 3.29 +/- 0.46 72.798% * 98.9782% (0.83 10.0 3.37 25.89) = 99.971% kept HB VAL 65 - HN VAL 87 18.60 +/- 6.15 4.355% * 0.1028% (0.87 1.0 0.02 0.02) = 0.006% HB2 MET 118 - HN VAL 87 19.14 +/- 7.19 5.089% * 0.0814% (0.69 1.0 0.02 0.02) = 0.006% HB3 LEU 43 - HN VAL 87 14.67 +/- 4.39 2.506% * 0.1162% (0.98 1.0 0.02 0.02) = 0.004% HB3 PRO 35 - HN VAL 87 15.19 +/- 5.53 5.174% * 0.0395% (0.33 1.0 0.02 0.02) = 0.003% HB3 GLU- 75 - HN VAL 87 14.48 +/- 3.59 1.705% * 0.1159% (0.98 1.0 0.02 0.02) = 0.003% HG3 GLU- 64 - HN VAL 87 20.34 +/- 6.23 1.442% * 0.0979% (0.83 1.0 0.02 0.02) = 0.002% HG2 GLU- 64 - HN VAL 87 20.40 +/- 6.42 1.830% * 0.0528% (0.45 1.0 0.02 0.02) = 0.001% HG2 PRO 112 - HN VAL 87 19.10 +/- 4.25 0.707% * 0.1006% (0.85 1.0 0.02 0.02) = 0.001% HG2 GLU- 45 - HN VAL 87 18.50 +/- 5.45 1.214% * 0.0445% (0.37 1.0 0.02 0.02) = 0.001% HB2 LYS+ 110 - HN VAL 87 22.88 +/- 5.93 0.721% * 0.0531% (0.45 1.0 0.02 0.02) = 0.001% HB VAL 125 - HN VAL 87 23.66 +/- 6.18 0.605% * 0.0623% (0.53 1.0 0.02 0.02) = 0.001% HD3 LYS+ 110 - HN VAL 87 23.92 +/- 6.22 0.584% * 0.0445% (0.37 1.0 0.02 0.02) = 0.000% HB VAL 105 - HN VAL 87 26.79 +/- 6.00 0.273% * 0.0671% (0.57 1.0 0.02 0.02) = 0.000% HB2 ASP- 28 - HN VAL 87 19.64 +/- 4.10 0.608% * 0.0183% (0.15 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN VAL 87 21.22 +/- 4.10 0.389% * 0.0249% (0.21 1.0 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 873 (3.85, 7.79, 116.60 ppm): 10 chemical-shift based assignments, quality = 0.561, support = 2.64, residual support = 10.0: HB3 SER 88 - HN VAL 87 5.05 +/- 0.85 25.437% * 52.2587% (0.69 2.78 18.14) = 47.274% kept HB2 SER 85 - HN VAL 87 4.79 +/- 1.63 31.790% * 27.1780% (0.65 1.54 0.83) = 30.726% kept HD3 PRO 86 - HN VAL 87 4.16 +/- 0.79 32.978% * 18.6750% (0.17 3.90 5.43) = 21.901% kept HA2 GLY 114 - HN VAL 87 21.29 +/- 6.89 3.165% * 0.3319% (0.61 0.02 0.02) = 0.037% HA LYS+ 117 - HN VAL 87 20.04 +/- 6.39 1.101% * 0.5052% (0.92 0.02 0.02) = 0.020% HA2 GLY 92 - HN VAL 87 12.49 +/- 2.78 2.476% * 0.2054% (0.37 0.02 0.02) = 0.018% HB3 SER 77 - HN VAL 87 15.33 +/- 3.17 1.088% * 0.3319% (0.61 0.02 0.02) = 0.013% HD3 PRO 116 - HN VAL 87 20.17 +/- 6.27 1.059% * 0.1218% (0.22 0.02 0.02) = 0.005% HA GLU- 45 - HN VAL 87 19.05 +/- 4.27 0.595% * 0.1867% (0.34 0.02 0.02) = 0.004% HB3 SER 27 - HN VAL 87 22.35 +/- 4.15 0.311% * 0.2054% (0.37 0.02 0.02) = 0.002% Reference assignment not found: HA VAL 87 - HN VAL 87 Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 874 (8.11, 7.79, 116.60 ppm): 5 chemical-shift based assignments, quality = 0.922, support = 3.9, residual support = 18.1: * T HN SER 88 - HN VAL 87 2.69 +/- 0.85 95.253% * 99.8097% (0.92 10.00 3.90 18.14) = 99.998% kept HN VAL 122 - HN VAL 87 16.73 +/- 4.63 2.153% * 0.0743% (0.69 1.00 0.02 0.02) = 0.002% HN CYS 121 - HN VAL 87 16.77 +/- 4.42 1.555% * 0.0167% (0.15 1.00 0.02 0.02) = 0.000% HN GLY 26 - HN VAL 87 23.68 +/- 3.62 0.300% * 0.0826% (0.76 1.00 0.02 0.02) = 0.000% HN LYS+ 110 - HN VAL 87 22.74 +/- 5.41 0.739% * 0.0167% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 875 (2.32, 7.79, 116.60 ppm): 7 chemical-shift based assignments, quality = 0.619, support = 2.33, residual support = 5.43: O HB3 PRO 86 - HN VAL 87 4.01 +/- 0.60 31.707% * 81.7439% (0.80 10.0 2.11 5.43) = 71.067% kept * O HB2 PRO 86 - HN VAL 87 3.18 +/- 1.07 58.977% * 17.8784% (0.17 10.0 2.86 5.43) = 28.911% kept HB2 TYR 83 - HN VAL 87 11.03 +/- 1.58 3.457% * 0.0966% (0.94 1.0 0.02 0.02) = 0.009% HB3 PRO 35 - HN VAL 87 15.19 +/- 5.53 2.912% * 0.1013% (0.99 1.0 0.02 0.02) = 0.008% HG2 PRO 112 - HN VAL 87 19.10 +/- 4.25 0.903% * 0.0893% (0.87 1.0 0.02 0.02) = 0.002% HB3 PRO 116 - HN VAL 87 20.28 +/- 6.08 1.679% * 0.0315% (0.31 1.0 0.02 0.02) = 0.001% HA1 GLY 58 - HN VAL 87 21.22 +/- 4.10 0.364% * 0.0591% (0.58 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 876 (7.31, 7.66, 116.50 ppm): 7 chemical-shift based assignments, quality = 0.963, support = 3.07, residual support = 11.6: * HN ARG+ 84 - HN TYR 83 2.87 +/- 0.65 88.434% * 96.1916% (0.96 3.07 11.65) = 99.895% kept QE PHE 34 - HN TYR 83 12.31 +/- 2.93 2.940% * 1.7161% (0.45 0.12 0.02) = 0.059% QD PHE 34 - HN TYR 83 12.40 +/- 2.92 3.054% * 0.5816% (0.90 0.02 0.02) = 0.021% HN VAL 47 - HN TYR 83 15.33 +/- 3.97 1.393% * 0.6135% (0.94 0.02 0.02) = 0.010% HZ PHE 34 - HN TYR 83 14.11 +/- 3.40 2.169% * 0.2908% (0.45 0.02 0.02) = 0.007% HN ILE 48 - HN TYR 83 16.15 +/- 3.73 1.145% * 0.3157% (0.49 0.02 0.02) = 0.004% HZ2 TRP 51 - HN TYR 83 18.50 +/- 5.27 0.865% * 0.2908% (0.45 0.02 0.02) = 0.003% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 877 (7.66, 7.66, 116.50 ppm): 1 diagonal assignment: * HN TYR 83 - HN TYR 83 (0.92) kept Peak 878 (2.32, 7.66, 116.50 ppm): 7 chemical-shift based assignments, quality = 0.799, support = 4.81, residual support = 70.2: * O HB2 TYR 83 - HN TYR 83 3.11 +/- 0.56 83.716% * 97.1418% (0.80 10.0 4.82 70.31) = 99.887% kept HG2 PRO 112 - HN TYR 83 14.13 +/- 4.19 3.280% * 2.4570% (0.88 1.0 0.46 0.02) = 0.099% HB3 PRO 86 - HN TYR 83 9.80 +/- 1.73 5.569% * 0.1148% (0.94 1.0 0.02 0.02) = 0.008% HB3 PRO 35 - HN TYR 83 16.74 +/- 4.48 1.423% * 0.1208% (0.99 1.0 0.02 0.02) = 0.002% HB2 PRO 86 - HN TYR 83 10.85 +/- 1.59 3.382% * 0.0374% (0.31 1.0 0.02 0.02) = 0.002% HA1 GLY 58 - HN TYR 83 16.96 +/- 5.52 1.240% * 0.0691% (0.57 1.0 0.02 0.02) = 0.001% HB3 PRO 116 - HN TYR 83 17.00 +/- 4.94 1.391% * 0.0591% (0.49 1.0 0.02 0.02) = 0.001% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 879 (7.05, 7.66, 116.50 ppm): 2 chemical-shift based assignments, quality = 0.866, support = 5.55, residual support = 70.3: * QD TYR 83 - HN TYR 83 2.73 +/- 0.90 93.045% * 99.6286% (0.87 5.55 70.31) = 99.972% kept QE PHE 21 - HN TYR 83 11.63 +/- 3.79 6.955% * 0.3714% (0.90 0.02 0.02) = 0.028% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 880 (3.36, 7.66, 116.50 ppm): 1 chemical-shift based assignment, quality = 0.763, support = 4.82, residual support = 70.3: * O HB3 TYR 83 - HN TYR 83 3.02 +/- 0.75 100.000% *100.0000% (0.76 10.0 4.82 70.31) = 100.000% kept Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 881 (4.21, 7.66, 116.50 ppm): 10 chemical-shift based assignments, quality = 0.896, support = 4.27, residual support = 22.9: * O HA ASP- 82 - HN TYR 83 3.30 +/- 0.35 76.460% * 99.5080% (0.90 10.0 4.27 22.91) = 99.986% kept HA GLU- 54 - HN TYR 83 19.85 +/- 7.74 8.362% * 0.0277% (0.25 1.0 0.02 0.02) = 0.003% HA GLU- 109 - HN TYR 83 19.30 +/- 6.55 2.370% * 0.0762% (0.69 1.0 0.02 0.02) = 0.002% HA GLU- 18 - HN TYR 83 14.12 +/- 4.45 3.094% * 0.0584% (0.53 1.0 0.02 0.02) = 0.002% HA SER 49 - HN TYR 83 18.04 +/- 4.58 2.857% * 0.0540% (0.49 1.0 0.02 0.02) = 0.002% HA ALA 42 - HN TYR 83 14.50 +/- 4.34 2.220% * 0.0456% (0.41 1.0 0.02 0.02) = 0.001% HB3 SER 49 - HN TYR 83 18.77 +/- 4.28 1.329% * 0.0698% (0.63 1.0 0.02 0.02) = 0.001% HA GLU- 12 - HN TYR 83 19.19 +/- 5.07 0.815% * 0.1050% (0.94 1.0 0.02 0.02) = 0.001% HA LYS+ 108 - HN TYR 83 19.84 +/- 5.20 1.433% * 0.0277% (0.25 1.0 0.02 0.02) = 0.001% HA GLU- 10 - HN TYR 83 19.18 +/- 4.75 1.060% * 0.0277% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 882 (2.16, 7.66, 116.50 ppm): 15 chemical-shift based assignments, quality = 0.718, support = 4.42, residual support = 22.1: * HB2 ASP- 82 - HN TYR 83 3.50 +/- 0.81 54.214% * 78.2209% (0.73 4.56 22.91) = 96.435% kept HB3 GLU- 75 - HN TYR 83 8.13 +/- 2.71 16.102% * 7.8558% (0.48 0.70 0.22) = 2.877% kept HG2 PRO 112 - HN TYR 83 14.13 +/- 4.19 2.193% * 10.3881% (0.96 0.46 0.02) = 0.518% kept HB3 LYS+ 78 - HN TYR 83 6.94 +/- 1.27 9.744% * 0.2487% (0.53 0.02 3.05) = 0.055% HG2 GLU- 64 - HN TYR 83 16.53 +/- 5.32 2.214% * 0.4411% (0.93 0.02 0.02) = 0.022% HG3 GLU- 64 - HN TYR 83 16.38 +/- 5.29 1.702% * 0.4598% (0.97 0.02 0.02) = 0.018% HB VAL 47 - HN TYR 83 15.58 +/- 4.49 2.391% * 0.3247% (0.69 0.02 0.02) = 0.018% HB VAL 99 - HN TYR 83 15.94 +/- 4.42 3.242% * 0.2301% (0.49 0.02 0.02) = 0.017% HG2 GLN 16 - HN TYR 83 15.54 +/- 5.02 1.768% * 0.2676% (0.57 0.02 0.02) = 0.011% HB3 PRO 35 - HN TYR 83 16.74 +/- 4.48 1.472% * 0.2718% (0.57 0.02 0.02) = 0.009% HG2 GLN 102 - HN TYR 83 20.46 +/- 5.91 0.801% * 0.3612% (0.76 0.02 0.02) = 0.007% HG2 PRO 104 - HN TYR 83 21.81 +/- 4.93 0.393% * 0.4716% (1.00 0.02 0.02) = 0.004% HA1 GLY 58 - HN TYR 83 16.96 +/- 5.52 1.238% * 0.1370% (0.29 0.02 0.02) = 0.004% HB2 ASP- 28 - HN TYR 83 17.21 +/- 4.76 2.142% * 0.0729% (0.15 0.02 0.02) = 0.004% HB3 PRO 104 - HN TYR 83 22.17 +/- 5.35 0.384% * 0.2487% (0.53 0.02 0.02) = 0.002% Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 883 (2.64, 7.66, 116.50 ppm): 6 chemical-shift based assignments, quality = 0.866, support = 4.29, residual support = 22.9: * HB3 ASP- 82 - HN TYR 83 3.75 +/- 0.66 82.168% * 98.5622% (0.87 4.29 22.91) = 99.948% kept HB3 ASP- 36 - HN TYR 83 17.00 +/- 4.50 3.487% * 0.4050% (0.76 0.02 0.02) = 0.017% HA1 GLY 58 - HN TYR 83 16.96 +/- 5.52 1.947% * 0.5299% (1.00 0.02 0.02) = 0.013% HE2 LYS+ 120 - HN TYR 83 13.64 +/- 4.13 6.862% * 0.1180% (0.22 0.02 0.02) = 0.010% HE2 LYS+ 20 - HN TYR 83 15.19 +/- 4.55 4.071% * 0.1473% (0.28 0.02 0.02) = 0.007% HB2 ASP- 25 - HN TYR 83 20.58 +/- 6.05 1.465% * 0.2376% (0.45 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 884 (7.53, 7.66, 116.50 ppm): 1 chemical-shift based assignment, quality = 0.964, support = 4.29, residual support = 22.9: * T HN ASP- 82 - HN TYR 83 2.55 +/- 0.46 100.000% *100.0000% (0.96 10.00 4.29 22.91) = 100.000% kept Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 885 (1.98, 8.30, 116.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 886 (5.28, 8.30, 116.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 887 (7.39, 7.40, 116.14 ppm): 1 diagonal assignment: * HN GLU- 64 - HN GLU- 64 (0.96) kept Peak 888 (2.03, 7.40, 116.14 ppm): 17 chemical-shift based assignments, quality = 0.284, support = 3.08, residual support = 16.3: HG3 GLU- 64 - HN GLU- 64 2.96 +/- 0.67 45.864% * 24.5060% (0.19 3.98 23.41) = 69.176% kept HG2 PRO 112 - HN GLU- 64 11.30 +/- 5.20 6.952% * 24.3309% (0.62 1.24 0.28) = 10.410% kept HG2 PRO 86 - HN GLU- 64 19.27 +/- 6.90 10.843% * 14.2898% (0.37 1.21 0.24) = 9.536% kept HG3 PRO 112 - HN GLU- 64 11.44 +/- 5.62 4.806% * 18.1659% (0.52 1.09 0.28) = 5.374% kept HB2 GLU- 45 - HN GLU- 64 9.28 +/- 4.04 12.565% * 4.1893% (0.31 0.43 0.02) = 3.240% kept HG3 PRO 86 - HN GLU- 64 19.27 +/- 6.71 3.109% * 9.2548% (0.56 0.52 0.24) = 1.771% kept HB3 GLU- 45 - HN GLU- 64 9.19 +/- 3.81 4.946% * 0.6261% (0.99 0.02 0.02) = 0.191% kept HG2 PRO 116 - HN GLU- 64 15.35 +/- 6.05 2.653% * 0.5058% (0.80 0.02 0.02) = 0.083% HB3 GLU- 75 - HN GLU- 64 12.98 +/- 3.97 2.991% * 0.3075% (0.48 0.02 0.02) = 0.057% HB3 LYS+ 110 - HN GLU- 64 15.91 +/- 5.84 1.750% * 0.5058% (0.80 0.02 0.02) = 0.054% HB3 GLU- 54 - HN GLU- 64 16.53 +/- 4.40 0.698% * 0.6303% (0.99 0.02 0.02) = 0.027% HB3 PRO 31 - HN GLU- 64 17.74 +/- 4.49 0.715% * 0.6097% (0.96 0.02 0.02) = 0.027% HB3 GLU- 107 - HN GLU- 64 17.32 +/- 5.41 0.756% * 0.5277% (0.83 0.02 0.02) = 0.025% HB2 GLU- 18 - HN GLU- 64 17.67 +/- 3.40 0.505% * 0.3577% (0.56 0.02 0.02) = 0.011% HB3 MET 118 - HN GLU- 64 17.29 +/- 5.43 0.508% * 0.2832% (0.45 0.02 0.02) = 0.009% HB3 GLU- 10 - HN GLU- 64 24.42 +/- 5.07 0.169% * 0.6261% (0.99 0.02 0.02) = 0.006% HB2 HIS+ 14 - HN GLU- 64 22.83 +/- 4.98 0.169% * 0.2832% (0.45 0.02 0.02) = 0.003% Reference assignment not found: HB VAL 62 - HN GLU- 64 Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 889 (2.30, 7.40, 116.14 ppm): 12 chemical-shift based assignments, quality = 0.455, support = 2.85, residual support = 14.8: HG2 GLU- 64 - HN GLU- 64 3.54 +/- 0.79 41.881% * 22.9194% (0.23 3.89 23.41) = 62.891% kept HG2 PRO 112 - HN GLU- 64 11.30 +/- 5.20 8.560% * 29.8263% (0.92 1.24 0.28) = 16.728% kept HB2 PRO 86 - HN GLU- 64 20.54 +/- 6.77 5.799% * 28.6272% (0.96 1.14 0.24) = 10.877% kept HB3 PRO 86 - HN GLU- 64 20.05 +/- 6.79 7.992% * 14.5194% (0.64 0.87 0.24) = 7.602% kept HB3 PRO 112 - HN GLU- 64 11.95 +/- 5.85 10.063% * 2.2625% (0.24 0.36 0.28) = 1.492% kept HB3 PRO 116 - HN GLU- 64 15.23 +/- 6.20 4.168% * 0.5173% (0.99 0.02 0.02) = 0.141% kept HA1 GLY 58 - HN GLU- 64 10.04 +/- 3.20 6.867% * 0.2754% (0.53 0.02 0.02) = 0.124% kept HB2 LYS+ 44 - HN GLU- 64 10.20 +/- 3.49 3.968% * 0.3144% (0.60 0.02 0.02) = 0.082% HB3 LYS+ 117 - HN GLU- 64 17.15 +/- 5.79 4.182% * 0.0702% (0.13 0.02 0.02) = 0.019% HB2 TYR 83 - HN GLU- 64 14.79 +/- 4.12 2.985% * 0.0800% (0.15 0.02 0.02) = 0.016% HG3 GLU- 75 - HN GLU- 64 13.65 +/- 4.36 3.115% * 0.0702% (0.13 0.02 0.02) = 0.014% HB3 PRO 35 - HN GLU- 64 20.34 +/- 3.94 0.420% * 0.5177% (0.99 0.02 0.02) = 0.014% Reference assignment not found: HG3 GLU- 64 - HN GLU- 64 Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 890 (7.82, 7.40, 116.14 ppm): 3 chemical-shift based assignments, quality = 0.94, support = 5.68, residual support = 21.3: * T HN LYS+ 63 - HN GLU- 64 2.88 +/- 0.86 95.482% * 97.8005% (0.94 10.00 5.69 21.34) = 99.913% kept HN LYS+ 55 - HN GLU- 64 14.11 +/- 4.14 3.735% * 2.1642% (0.68 1.00 0.61 0.13) = 0.086% HN ALA 93 - HN GLU- 64 20.35 +/- 4.58 0.783% * 0.0353% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 891 (7.57, 7.40, 116.14 ppm): 4 chemical-shift based assignments, quality = 0.995, support = 2.39, residual support = 8.35: * T HN VAL 65 - HN GLU- 64 3.47 +/- 0.79 89.156% * 99.8175% (1.00 10.00 2.39 8.35) = 99.991% kept HD22 ASN 119 - HN GLU- 64 15.96 +/- 6.30 5.365% * 0.0998% (1.00 1.00 0.02 0.02) = 0.006% HN LYS+ 78 - HN GLU- 64 14.54 +/- 4.30 4.736% * 0.0486% (0.48 1.00 0.02 0.02) = 0.003% HD21 ASN 15 - HN GLU- 64 21.98 +/- 5.26 0.743% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 892 (4.25, 7.40, 116.14 ppm): 23 chemical-shift based assignments, quality = 0.484, support = 4.4, residual support = 23.0: O HA GLU- 64 - HN GLU- 64 2.65 +/- 0.27 53.108% * 83.1008% (0.48 10.0 4.46 23.41) = 98.053% kept HA SER 49 - HN GLU- 64 10.23 +/- 3.40 5.583% * 8.2105% (0.64 1.0 1.49 0.93) = 1.018% kept * HA VAL 65 - HN GLU- 64 4.81 +/- 0.38 10.375% * 2.9088% (0.22 1.0 1.53 8.35) = 0.671% kept HB3 SER 49 - HN GLU- 64 10.50 +/- 2.89 2.274% * 3.8486% (0.35 1.0 1.27 0.93) = 0.194% kept HA PRO 59 - HN GLU- 64 9.47 +/- 2.69 6.694% * 0.1707% (1.00 1.0 0.02 0.02) = 0.025% HA GLU- 56 - HN GLU- 64 13.21 +/- 4.16 3.399% * 0.1367% (0.80 1.0 0.02 0.02) = 0.010% HA ASN 76 - HN GLU- 64 14.48 +/- 3.79 1.394% * 0.1481% (0.86 1.0 0.02 0.02) = 0.005% HD3 PRO 59 - HN GLU- 64 9.47 +/- 2.98 4.896% * 0.0299% (0.17 1.0 0.02 0.02) = 0.003% HA ALA 42 - HN GLU- 64 12.06 +/- 3.14 1.081% * 0.1240% (0.72 1.0 0.02 0.02) = 0.003% HA GLU- 75 - HN GLU- 64 13.46 +/- 3.69 1.374% * 0.0898% (0.52 1.0 0.02 0.02) = 0.003% HA LYS+ 108 - HN GLU- 64 15.94 +/- 5.33 0.754% * 0.1531% (0.89 1.0 0.02 0.02) = 0.003% HA PRO 52 - HN GLU- 64 12.94 +/- 4.05 3.822% * 0.0299% (0.17 1.0 0.02 0.02) = 0.003% HA ASN 119 - HN GLU- 64 15.61 +/- 4.99 0.680% * 0.1426% (0.83 1.0 0.02 0.02) = 0.002% HA GLU- 54 - HN GLU- 64 16.10 +/- 4.27 0.555% * 0.1531% (0.89 1.0 0.02 0.02) = 0.002% HA GLU- 109 - HN GLU- 64 15.76 +/- 5.61 0.766% * 0.0765% (0.45 1.0 0.02 0.02) = 0.001% HA GLU- 107 - HN GLU- 64 17.38 +/- 5.34 0.349% * 0.1426% (0.83 1.0 0.02 0.02) = 0.001% HA SER 85 - HN GLU- 64 16.71 +/- 5.19 1.346% * 0.0299% (0.17 1.0 0.02 0.02) = 0.001% HA ARG+ 84 - HN GLU- 64 15.69 +/- 4.62 0.840% * 0.0299% (0.17 1.0 0.02 0.02) = 0.001% HA GLU- 18 - HN GLU- 64 17.96 +/- 3.18 0.231% * 0.1035% (0.60 1.0 0.02 0.02) = 0.001% HA ALA 11 - HN GLU- 64 25.28 +/- 4.99 0.093% * 0.1576% (0.92 1.0 0.02 0.02) = 0.000% HA GLU- 10 - HN GLU- 64 24.84 +/- 5.24 0.094% * 0.1531% (0.89 1.0 0.02 0.02) = 0.000% HA VAL 94 - HN GLU- 64 19.32 +/- 3.88 0.201% * 0.0263% (0.15 1.0 0.02 0.02) = 0.000% HA GLU- 12 - HN GLU- 64 24.80 +/- 4.75 0.091% * 0.0338% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 893 (1.80, 7.40, 116.14 ppm): 11 chemical-shift based assignments, quality = 0.804, support = 4.32, residual support = 21.3: * HB3 LYS+ 63 - HN GLU- 64 4.01 +/- 0.64 47.460% * 59.8198% (0.92 4.17 21.34) = 71.119% kept HG3 LYS+ 63 - HN GLU- 64 4.84 +/- 0.28 29.853% * 38.4700% (0.52 4.71 21.34) = 28.769% kept HB2 GLU- 109 - HN GLU- 64 16.15 +/- 5.78 3.672% * 0.2487% (0.80 0.02 0.02) = 0.023% HB3 ARG+ 84 - HN GLU- 64 16.97 +/- 5.23 2.975% * 0.2998% (0.96 0.02 0.02) = 0.022% HB3 LYS+ 108 - HN GLU- 64 16.23 +/- 5.29 2.085% * 0.2868% (0.92 0.02 0.02) = 0.015% HG3 ARG+ 53 - HN GLU- 64 14.02 +/- 4.01 4.432% * 0.1166% (0.37 0.02 0.02) = 0.013% HG3 LYS+ 108 - HN GLU- 64 16.06 +/- 5.47 3.158% * 0.1634% (0.52 0.02 0.02) = 0.013% HG2 PRO 31 - HN GLU- 64 17.60 +/- 5.34 2.347% * 0.1759% (0.56 0.02 0.02) = 0.010% HD3 LYS+ 72 - HN GLU- 64 16.42 +/- 3.43 1.432% * 0.2134% (0.68 0.02 0.02) = 0.008% HD3 LYS+ 117 - HN GLU- 64 17.77 +/- 5.45 1.889% * 0.1512% (0.48 0.02 0.02) = 0.007% HB3 GLU- 18 - HN GLU- 64 17.81 +/- 3.23 0.697% * 0.0544% (0.17 0.02 0.02) = 0.001% Distance limit 5.34 A violated in 0 structures by 0.00 A, kept. Peak 894 (0.70, 7.40, 116.14 ppm): 11 chemical-shift based assignments, quality = 0.851, support = 2.92, residual support = 3.14: QG2 ILE 48 - HN GLU- 64 6.16 +/- 2.64 20.875% * 74.5859% (0.93 3.47 3.59) = 74.935% kept QG2 ILE 101 - HN GLU- 64 10.24 +/- 4.94 16.834% * 17.2318% (0.99 0.75 0.02) = 13.961% kept * QG1 VAL 62 - HN GLU- 64 3.99 +/- 0.98 36.359% * 6.2396% (0.13 2.01 4.10) = 10.919% kept QG1 VAL 40 - HN GLU- 64 10.97 +/- 4.21 15.866% * 0.0910% (0.20 0.02 0.02) = 0.069% QG2 THR 96 - HN GLU- 64 15.41 +/- 3.70 1.166% * 0.4508% (0.98 0.02 0.02) = 0.025% QD1 ILE 19 - HN GLU- 64 13.54 +/- 2.68 1.579% * 0.2975% (0.64 0.02 0.02) = 0.023% QG2 ILE 68 - HN GLU- 64 11.89 +/- 1.48 1.731% * 0.2604% (0.56 0.02 0.02) = 0.022% HG LEU 74 - HN GLU- 64 13.15 +/- 1.75 1.264% * 0.2604% (0.56 0.02 0.02) = 0.016% HG12 ILE 19 - HN GLU- 64 16.79 +/- 3.19 0.915% * 0.2419% (0.52 0.02 0.02) = 0.011% QD1 ILE 68 - HN GLU- 64 10.48 +/- 1.44 2.675% * 0.0805% (0.17 0.02 0.02) = 0.010% QG2 VAL 94 - HN GLU- 64 15.85 +/- 2.89 0.734% * 0.2604% (0.56 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 895 (8.17, 8.17, 116.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 896 (4.36, 8.17, 116.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 897 (7.79, 8.17, 116.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 898 (7.76, 7.76, 116.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 899 (3.73, 7.76, 116.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 900 (2.24, 7.76, 116.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 901 (7.58, 8.26, 116.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 902 (3.88, 8.26, 116.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 903 (7.53, 7.53, 115.71 ppm): 1 diagonal assignment: * HN ASP- 82 - HN ASP- 82 (0.96) kept Peak 904 (2.63, 7.53, 115.71 ppm): 6 chemical-shift based assignments, quality = 0.634, support = 5.0, residual support = 39.8: * O HB3 ASP- 82 - HN ASP- 82 2.45 +/- 0.35 94.259% * 99.5576% (0.63 10.0 5.00 39.78) = 99.995% kept HE2 LYS+ 20 - HN ASP- 82 15.89 +/- 5.47 2.370% * 0.0749% (0.48 1.0 0.02 0.02) = 0.002% HB3 ASP- 36 - HN ASP- 82 18.04 +/- 4.76 1.246% * 0.0810% (0.52 1.0 0.02 0.02) = 0.001% HA1 GLY 58 - HN ASP- 82 17.46 +/- 6.21 0.648% * 0.1539% (0.98 1.0 0.02 0.02) = 0.001% HB2 ASP- 25 - HN ASP- 82 21.06 +/- 6.78 0.455% * 0.1057% (0.67 1.0 0.02 0.02) = 0.001% HB2 PHE 34 - HN ASP- 82 15.40 +/- 4.03 1.023% * 0.0270% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 905 (2.15, 7.53, 115.71 ppm): 16 chemical-shift based assignments, quality = 0.328, support = 3.94, residual support = 38.3: * O HB2 ASP- 82 - HN ASP- 82 3.15 +/- 0.34 63.740% * 74.1516% (0.30 10.0 4.06 39.78) = 95.557% kept HB3 LYS+ 78 - HN ASP- 82 5.98 +/- 1.01 11.980% * 16.1410% (0.90 1.0 1.46 8.29) = 3.910% kept HB VAL 47 - HN ASP- 82 16.38 +/- 5.21 2.042% * 6.5955% (0.97 1.0 0.55 0.02) = 0.272% kept HB3 GLU- 75 - HN ASP- 82 9.42 +/- 2.44 6.446% * 1.6744% (0.58 1.0 0.24 0.02) = 0.218% kept HG3 GLU- 64 - HN ASP- 82 17.11 +/- 5.91 2.172% * 0.2396% (0.98 1.0 0.02 0.02) = 0.011% HG2 GLU- 64 - HN ASP- 82 17.27 +/- 5.93 2.406% * 0.2074% (0.85 1.0 0.02 0.02) = 0.010% HG2 PRO 112 - HN ASP- 82 15.41 +/- 4.17 1.333% * 0.2270% (0.93 1.0 0.02 0.02) = 0.006% HB2 ASP- 28 - HN ASP- 82 17.86 +/- 5.71 2.290% * 0.1169% (0.48 1.0 0.02 0.02) = 0.005% HB3 PRO 35 - HN ASP- 82 17.75 +/- 4.95 0.986% * 0.1264% (0.52 1.0 0.02 0.02) = 0.003% HG2 GLU- 45 - HN ASP- 82 17.15 +/- 4.73 1.673% * 0.0535% (0.22 1.0 0.02 0.02) = 0.002% HG2 PRO 104 - HN ASP- 82 22.39 +/- 5.44 0.334% * 0.1924% (0.78 1.0 0.02 0.02) = 0.001% HA1 GLY 58 - HN ASP- 82 17.46 +/- 6.21 0.969% * 0.0657% (0.27 1.0 0.02 0.02) = 0.001% HB VAL 99 - HN ASP- 82 16.82 +/- 4.87 1.562% * 0.0371% (0.15 1.0 0.02 0.02) = 0.001% HG2 GLN 16 - HN ASP- 82 16.53 +/- 5.27 1.109% * 0.0475% (0.19 1.0 0.02 0.02) = 0.001% HG2 GLN 102 - HN ASP- 82 21.09 +/- 6.41 0.633% * 0.0820% (0.33 1.0 0.02 0.02) = 0.001% HB3 PRO 104 - HN ASP- 82 22.78 +/- 5.89 0.326% * 0.0421% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 906 (4.19, 7.53, 115.71 ppm): 6 chemical-shift based assignments, quality = 0.516, support = 3.8, residual support = 39.8: * O HA ASP- 82 - HN ASP- 82 2.79 +/- 0.17 96.386% * 99.5776% (0.52 10.0 3.80 39.78) = 99.996% kept HA VAL 73 - HN ASP- 82 12.03 +/- 1.90 1.491% * 0.1516% (0.78 1.0 0.02 0.02) = 0.002% HB3 SER 49 - HN ASP- 82 19.44 +/- 5.00 0.563% * 0.1574% (0.82 1.0 0.02 0.02) = 0.001% HB THR 106 - HN ASP- 82 22.76 +/- 7.15 0.673% * 0.0421% (0.22 1.0 0.02 0.02) = 0.000% HA GLU- 12 - HN ASP- 82 20.07 +/- 5.42 0.533% * 0.0292% (0.15 1.0 0.02 0.02) = 0.000% HA VAL 105 - HN ASP- 82 23.06 +/- 6.52 0.353% * 0.0421% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 907 (1.64, 7.53, 115.71 ppm): 13 chemical-shift based assignments, quality = 0.267, support = 3.3, residual support = 13.0: HB3 LYS+ 81 - HN ASP- 82 2.93 +/- 0.63 37.409% * 21.7392% (0.17 3.88 21.39) = 46.961% kept * HG3 LYS+ 78 - HN ASP- 82 3.95 +/- 1.76 25.001% * 24.4608% (0.19 3.87 8.29) = 35.314% kept HB3 ARG+ 22 - HN ASP- 82 18.18 +/- 5.82 7.064% * 22.0163% (0.95 0.71 0.02) = 8.980% kept HB3 LYS+ 66 - HN ASP- 82 12.56 +/- 4.26 6.560% * 6.7426% (0.48 0.43 0.02) = 2.554% kept HG3 ARG+ 84 - HN ASP- 82 6.11 +/- 1.35 7.365% * 4.4761% (0.19 0.71 0.02) = 1.904% kept HG LEU 43 - HN ASP- 82 13.90 +/- 5.24 5.933% * 4.7985% (0.40 0.37 0.02) = 1.644% kept HB VAL 122 - HN ASP- 82 12.02 +/- 3.97 4.068% * 6.8631% (0.40 0.52 0.65) = 1.612% kept HG12 ILE 101 - HN ASP- 82 17.57 +/- 6.34 2.349% * 6.6226% (0.44 0.46 0.02) = 0.898% kept HG LEU 23 - HN ASP- 82 17.89 +/- 6.10 1.157% * 1.3354% (0.52 0.08 0.02) = 0.089% HB3 MET 97 - HN ASP- 82 15.69 +/- 4.45 1.614% * 0.2181% (0.33 0.02 0.02) = 0.020% HB ILE 68 - HN ASP- 82 13.84 +/- 2.66 0.790% * 0.2629% (0.40 0.02 0.02) = 0.012% HB ILE 100 - HN ASP- 82 19.34 +/- 5.06 0.536% * 0.2867% (0.44 0.02 0.02) = 0.009% HB3 MET 126 - HN ASP- 82 21.28 +/- 4.84 0.156% * 0.1778% (0.27 0.02 0.02) = 0.002% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 908 (8.24, 7.53, 115.71 ppm): 11 chemical-shift based assignments, quality = 0.961, support = 4.49, residual support = 21.4: * T HN LYS+ 81 - HN ASP- 82 2.67 +/- 0.15 90.858% * 98.7274% (0.96 10.00 4.49 21.39) = 99.990% kept T HN THR 106 - HN ASP- 82 22.95 +/- 6.65 0.412% * 0.7314% (0.71 10.00 0.02 0.02) = 0.003% HN LEU 67 - HN ASP- 82 11.97 +/- 2.77 2.051% * 0.0987% (0.96 1.00 0.02 0.02) = 0.002% HN ASP- 115 - HN ASP- 82 17.54 +/- 5.14 1.329% * 0.0652% (0.63 1.00 0.02 0.02) = 0.001% HN GLY 58 - HN ASP- 82 17.88 +/- 6.84 0.753% * 0.0930% (0.90 1.00 0.02 0.02) = 0.001% HN SER 49 - HN ASP- 82 17.59 +/- 4.79 0.696% * 0.0807% (0.78 1.00 0.02 0.02) = 0.001% HN VAL 94 - HN ASP- 82 15.04 +/- 5.69 1.774% * 0.0280% (0.27 1.00 0.02 0.02) = 0.001% HN GLU- 12 - HN ASP- 82 20.18 +/- 5.27 0.398% * 0.1007% (0.98 1.00 0.02 0.02) = 0.000% HN GLN 16 - HN ASP- 82 16.57 +/- 5.87 1.034% * 0.0344% (0.33 1.00 0.02 0.02) = 0.000% HN VAL 105 - HN ASP- 82 22.44 +/- 6.47 0.325% * 0.0251% (0.24 1.00 0.02 0.02) = 0.000% HN ALA 11 - HN ASP- 82 20.19 +/- 4.88 0.371% * 0.0155% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 909 (9.03, 7.53, 115.71 ppm): 2 chemical-shift based assignments, quality = 0.971, support = 2.45, residual support = 11.1: * T HN THR 79 - HN ASP- 82 3.38 +/- 0.61 92.090% * 99.8992% (0.97 10.00 2.45 11.06) = 99.991% kept HN GLY 30 - HN ASP- 82 15.59 +/- 5.29 7.910% * 0.1008% (0.98 1.00 0.02 0.02) = 0.009% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 910 (7.69, 7.53, 115.71 ppm): 2 chemical-shift based assignments, quality = 0.368, support = 4.29, residual support = 22.9: * T HN TYR 83 - HN ASP- 82 2.55 +/- 0.46 99.480% * 99.9260% (0.37 10.00 4.29 22.91) = 100.000% kept HN VAL 13 - HN ASP- 82 19.22 +/- 5.32 0.520% * 0.0740% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 911 (8.11, 8.11, 115.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 912 (4.34, 8.11, 115.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 913 (9.02, 9.03, 115.09 ppm): 1 diagonal assignment: * HN GLY 30 - HN GLY 30 (0.89) kept Peak 914 (4.30, 9.03, 115.09 ppm): 14 chemical-shift based assignments, quality = 0.683, support = 2.16, residual support = 13.8: * O HA ILE 29 - HN GLY 30 2.33 +/- 0.15 75.961% * 98.9819% (0.68 10.0 2.16 13.85) = 99.972% kept HB3 CYS 121 - HN GLY 30 15.68 +/- 5.47 10.710% * 0.1154% (0.80 1.0 0.02 0.02) = 0.016% HA CYS 121 - HN GLY 30 15.16 +/- 4.58 1.700% * 0.1330% (0.92 1.0 0.02 0.02) = 0.003% HA PRO 52 - HN GLY 30 12.98 +/- 2.96 2.010% * 0.0445% (0.31 1.0 0.02 0.02) = 0.001% HA VAL 65 - HN GLY 30 14.89 +/- 4.81 2.268% * 0.0359% (0.25 1.0 0.02 0.02) = 0.001% HA VAL 122 - HN GLY 30 16.36 +/- 5.07 0.900% * 0.0758% (0.52 1.0 0.02 0.02) = 0.001% HD3 PRO 59 - HN GLY 30 12.77 +/- 3.38 1.523% * 0.0445% (0.31 1.0 0.02 0.02) = 0.001% HA LEU 90 - HN GLY 30 15.96 +/- 4.65 0.753% * 0.0874% (0.60 1.0 0.02 0.02) = 0.001% HA ALA 93 - HN GLY 30 14.35 +/- 3.14 0.868% * 0.0701% (0.48 1.0 0.02 0.02) = 0.001% HA VAL 94 - HN GLY 30 12.33 +/- 2.68 1.181% * 0.0492% (0.34 1.0 0.02 0.02) = 0.001% HA ASP- 36 - HN GLY 30 15.39 +/- 1.53 0.346% * 0.1441% (1.00 1.0 0.02 0.02) = 0.001% HA ARG+ 84 - HN GLY 30 14.67 +/- 3.86 0.949% * 0.0445% (0.31 1.0 0.02 0.02) = 0.001% HA THR 106 - HN GLY 30 19.18 +/- 4.62 0.237% * 0.1292% (0.89 1.0 0.02 0.02) = 0.000% HA SER 85 - HN GLY 30 15.69 +/- 4.03 0.596% * 0.0445% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 915 (3.47, 9.03, 115.09 ppm): 6 chemical-shift based assignments, quality = 0.473, support = 3.31, residual support = 13.9: * O HA1 GLY 30 - HN GLY 30 2.53 +/- 0.26 53.729% * 62.2550% (0.25 10.0 3.39 11.97) = 67.526% kept HD3 PRO 31 - HN GLY 30 3.01 +/- 1.13 43.338% * 37.1073% (0.94 1.0 3.14 17.97) = 32.465% kept HA VAL 40 - HN GLY 30 11.42 +/- 2.51 1.362% * 0.1615% (0.64 1.0 0.02 0.02) = 0.004% HA VAL 80 - HN GLY 30 14.16 +/- 3.86 0.587% * 0.1715% (0.68 1.0 0.02 0.02) = 0.002% HA1 GLY 71 - HN GLY 30 20.68 +/- 5.60 0.225% * 0.2491% (0.99 1.0 0.02 0.02) = 0.001% HA VAL 62 - HN GLY 30 14.60 +/- 4.02 0.759% * 0.0556% (0.22 1.0 0.02 0.02) = 0.001% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 916 (0.94, 9.03, 115.09 ppm): 11 chemical-shift based assignments, quality = 0.922, support = 3.51, residual support = 12.9: * QG2 ILE 29 - HN GLY 30 3.25 +/- 0.95 55.009% * 76.0769% (0.94 3.72 13.85) = 93.047% kept QG2 VAL 99 - HN GLY 30 7.59 +/- 2.23 16.637% * 12.2704% (0.60 0.93 0.02) = 4.539% kept QD1 LEU 17 - HN GLY 30 9.04 +/- 3.28 11.269% * 9.1814% (0.83 0.51 0.02) = 2.300% kept QG2 VAL 62 - HN GLY 30 11.22 +/- 3.04 3.342% * 0.4318% (0.99 0.02 0.02) = 0.032% QG2 VAL 73 - HN GLY 30 13.91 +/- 4.06 2.478% * 0.4176% (0.96 0.02 0.02) = 0.023% HG12 ILE 68 - HN GLY 30 16.78 +/- 5.43 3.050% * 0.2277% (0.52 0.02 0.02) = 0.015% HB2 ARG+ 84 - HN GLY 30 15.21 +/- 3.81 1.927% * 0.3307% (0.76 0.02 0.02) = 0.014% QG2 VAL 80 - HN GLY 30 12.29 +/- 3.88 3.840% * 0.1476% (0.34 0.02 0.02) = 0.013% QG2 VAL 105 - HN GLY 30 16.11 +/- 3.53 0.891% * 0.3465% (0.80 0.02 0.02) = 0.007% QG1 VAL 105 - HN GLY 30 16.86 +/- 3.56 0.789% * 0.3754% (0.86 0.02 0.02) = 0.007% HG3 LYS+ 110 - HN GLY 30 18.86 +/- 5.15 0.767% * 0.1940% (0.45 0.02 0.02) = 0.003% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 917 (4.71, 9.03, 115.09 ppm): 6 chemical-shift based assignments, quality = 0.939, support = 3.21, residual support = 11.9: * O HA2 GLY 30 - HN GLY 30 2.68 +/- 0.21 71.999% * 97.1175% (0.94 10.0 3.22 11.97) = 99.281% kept HA LYS+ 20 - HN GLY 30 5.02 +/- 1.25 19.968% * 2.4966% (0.68 1.0 0.71 0.17) = 0.708% kept HA VAL 99 - HN GLY 30 10.56 +/- 2.84 3.310% * 0.0971% (0.94 1.0 0.02 0.02) = 0.005% HA GLN 16 - HN GLY 30 14.07 +/- 3.29 1.898% * 0.0858% (0.83 1.0 0.02 0.02) = 0.002% HA THR 61 - HN GLY 30 13.54 +/- 3.85 1.406% * 0.1024% (0.99 1.0 0.02 0.02) = 0.002% HA THR 39 - HN GLY 30 12.58 +/- 2.88 1.420% * 0.1006% (0.98 1.0 0.02 0.02) = 0.002% Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 919 (8.81, 9.03, 115.09 ppm): 5 chemical-shift based assignments, quality = 0.722, support = 1.83, residual support = 8.69: HN LYS+ 32 - HN GLY 30 6.06 +/- 0.57 53.089% * 97.2965% (0.72 1.84 8.74) = 99.377% kept HN ASN 57 - HN GLY 30 13.20 +/- 3.42 14.090% * 1.2134% (0.83 0.02 0.02) = 0.329% kept HN SER 69 - HN GLY 30 16.84 +/- 5.27 12.946% * 0.4955% (0.34 0.02 0.02) = 0.123% kept HN LYS+ 60 - HN GLY 30 14.06 +/- 3.57 7.584% * 0.7071% (0.48 0.02 0.02) = 0.103% kept HN THR 95 - HN GLY 30 11.45 +/- 2.21 12.292% * 0.2875% (0.20 0.02 0.02) = 0.068% Distance limit 5.50 A violated in 0 structures by 0.46 A, kept. Peak 921 (4.06, 8.23, 114.86 ppm): 5 chemical-shift based assignments, quality = 0.847, support = 4.92, residual support = 21.3: * O HB2 SER 49 - HN SER 49 3.23 +/- 0.57 55.476% * 69.3393% (0.99 10.0 4.91 21.32) = 74.834% kept O HB3 SER 49 - HN SER 49 3.59 +/- 0.43 42.429% * 30.4865% (0.43 10.0 4.93 21.32) = 25.164% kept HB THR 38 - HN SER 49 14.64 +/- 1.78 0.773% * 0.0675% (0.96 1.0 0.02 0.02) = 0.001% HB3 SER 85 - HN SER 49 16.44 +/- 4.03 1.097% * 0.0368% (0.52 1.0 0.02 0.02) = 0.001% HA VAL 125 - HN SER 49 23.44 +/- 4.43 0.225% * 0.0700% (1.00 1.0 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 922 (8.23, 8.23, 114.86 ppm): 1 diagonal assignment: * HN SER 49 - HN SER 49 (0.92) kept Peak 923 (1.72, 8.23, 114.86 ppm): 4 chemical-shift based assignments, quality = 0.446, support = 6.43, residual support = 54.5: * HB ILE 48 - HN SER 49 3.13 +/- 0.58 86.606% * 98.9484% (0.45 6.43 54.49) = 99.944% kept HB2 GLN 16 - HN SER 49 18.37 +/- 4.40 4.462% * 0.6491% (0.94 0.02 0.02) = 0.034% HB3 LEU 23 - HN SER 49 9.54 +/- 1.98 7.896% * 0.2118% (0.31 0.02 0.02) = 0.020% HB2 LYS+ 117 - HN SER 49 19.25 +/- 5.83 1.037% * 0.1908% (0.28 0.02 0.02) = 0.002% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 924 (4.22, 8.23, 114.86 ppm): 11 chemical-shift based assignments, quality = 0.686, support = 4.47, residual support = 21.3: * O HA SER 49 - HN SER 49 2.46 +/- 0.23 66.736% * 55.5662% (0.72 10.0 4.32 21.32) = 75.519% kept O HB3 SER 49 - HN SER 49 3.59 +/- 0.43 27.311% * 44.0083% (0.57 10.0 4.93 21.32) = 24.477% kept HA ALA 42 - HN SER 49 9.31 +/- 1.72 1.634% * 0.0495% (0.64 1.0 0.02 0.02) = 0.002% HA PRO 59 - HN SER 49 8.88 +/- 1.65 1.897% * 0.0170% (0.22 1.0 0.02 0.02) = 0.001% HA GLU- 109 - HN SER 49 17.58 +/- 4.65 0.413% * 0.0686% (0.89 1.0 0.02 0.02) = 0.001% HA GLU- 18 - HN SER 49 15.28 +/- 2.23 0.371% * 0.0585% (0.76 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HN SER 49 12.70 +/- 1.71 0.589% * 0.0343% (0.45 1.0 0.02 0.02) = 0.000% HA ASP- 82 - HN SER 49 18.50 +/- 4.79 0.381% * 0.0526% (0.68 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN SER 49 17.55 +/- 4.85 0.416% * 0.0343% (0.45 1.0 0.02 0.02) = 0.000% HA GLU- 12 - HN SER 49 22.67 +/- 4.05 0.113% * 0.0764% (0.99 1.0 0.02 0.02) = 0.000% HA GLU- 10 - HN SER 49 22.42 +/- 4.95 0.137% * 0.0343% (0.45 1.0 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 925 (0.71, 8.23, 114.86 ppm): 11 chemical-shift based assignments, quality = 0.87, support = 7.08, residual support = 53.0: * QG2 ILE 48 - HN SER 49 3.51 +/- 0.70 56.859% * 86.2006% (0.87 7.28 54.49) = 96.958% kept QG2 ILE 101 - HN SER 49 8.42 +/- 3.41 13.398% * 10.9840% (0.93 0.86 7.11) = 2.911% kept QG2 THR 96 - HN SER 49 12.77 +/- 2.40 2.096% * 1.9948% (0.94 0.16 0.02) = 0.083% QG1 VAL 40 - HN SER 49 10.16 +/- 2.29 6.358% * 0.1215% (0.45 0.02 0.02) = 0.015% HG3 LYS+ 66 - HN SER 49 11.39 +/- 4.37 9.793% * 0.0418% (0.15 0.02 0.02) = 0.008% HG LEU 74 - HN SER 49 15.31 +/- 3.14 1.435% * 0.2351% (0.86 0.02 0.02) = 0.007% QD1 ILE 68 - HN SER 49 12.84 +/- 2.91 2.493% * 0.1114% (0.41 0.02 0.02) = 0.005% QD1 ILE 19 - HN SER 49 10.70 +/- 1.77 2.808% * 0.0925% (0.34 0.02 0.02) = 0.005% QG2 ILE 68 - HN SER 49 14.34 +/- 3.27 1.787% * 0.0754% (0.28 0.02 0.02) = 0.003% QG2 VAL 94 - HN SER 49 14.09 +/- 2.01 1.674% * 0.0754% (0.28 0.02 0.02) = 0.002% HG12 ILE 19 - HN SER 49 13.66 +/- 1.84 1.299% * 0.0676% (0.25 0.02 0.02) = 0.002% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 926 (7.29, 8.23, 114.86 ppm): 4 chemical-shift based assignments, quality = 0.96, support = 5.95, residual support = 52.5: * HN ILE 48 - HN SER 49 2.82 +/- 0.36 76.851% * 87.4909% (0.99 6.05 54.49) = 96.391% kept HN VAL 47 - HN SER 49 4.46 +/- 0.55 20.336% * 12.3702% (0.25 3.40 0.02) = 3.606% kept QD PHE 34 - HN SER 49 11.54 +/- 1.74 1.804% * 0.0577% (0.20 0.02 0.02) = 0.001% HN ARG+ 84 - HN SER 49 16.86 +/- 3.62 1.009% * 0.0811% (0.28 0.02 0.02) = 0.001% Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 927 (3.96, 8.23, 114.86 ppm): 3 chemical-shift based assignments, quality = 0.467, support = 0.02, residual support = 0.02: HA LEU 74 - HN SER 49 15.42 +/- 3.10 42.096% * 34.6865% (0.45 0.02 0.02) = 42.709% kept HA1 GLY 114 - HN SER 49 18.18 +/- 5.60 31.992% * 43.8022% (0.56 0.02 0.02) = 40.987% kept HA1 GLY 92 - HN SER 49 19.26 +/- 4.21 25.912% * 21.5112% (0.28 0.02 0.02) = 16.304% kept Reference assignment not found: HA ILE 48 - HN SER 49 Distance limit 4.68 A violated in 20 structures by 8.52 A, eliminated. Peak unassigned. Peak 928 (0.37, 8.23, 114.86 ppm): 2 chemical-shift based assignments, quality = 0.154, support = 6.24, residual support = 54.5: HG12 ILE 48 - HN SER 49 3.75 +/- 1.26 51.007% * 51.5816% (0.15 6.43 54.49) = 52.587% kept QD1 ILE 48 - HN SER 49 3.74 +/- 1.07 48.993% * 48.4184% (0.15 6.04 54.49) = 47.413% kept Reference assignment not found: HG13 ILE 48 - HN SER 49 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 929 (8.16, 8.16, 114.88 ppm): 1 diagonal assignment: * HN SER 41 - HN SER 41 (0.92) kept Peak 930 (3.81, 8.16, 114.88 ppm): 5 chemical-shift based assignments, quality = 0.999, support = 2.93, residual support = 2.93: * O HB3 SER 41 - HN SER 41 2.63 +/- 0.41 88.377% * 99.7010% (1.00 10.0 2.93 2.93) = 99.990% kept HD3 PRO 116 - HN SER 41 17.80 +/- 6.53 6.442% * 0.0724% (0.73 1.0 0.02 0.02) = 0.005% HD3 PRO 86 - HN SER 41 13.59 +/- 6.32 3.625% * 0.0798% (0.80 1.0 0.02 0.02) = 0.003% HD3 PRO 112 - HN SER 41 17.17 +/- 4.18 0.725% * 0.0943% (0.94 1.0 0.02 0.02) = 0.001% HA2 GLY 92 - HN SER 41 15.67 +/- 3.77 0.830% * 0.0525% (0.53 1.0 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 931 (4.78, 8.16, 114.88 ppm): 2 chemical-shift based assignments, quality = 0.814, support = 0.02, residual support = 0.02: HA ASN 15 - HN SER 41 16.34 +/- 3.57 47.484% * 84.3785% (0.94 0.02 0.02) = 83.005% kept HA LEU 23 - HN SER 41 15.88 +/- 3.83 52.516% * 15.6215% (0.17 0.02 0.02) = 16.995% kept Reference assignment not found: HA VAL 40 - HN SER 41 Distance limit 4.97 A violated in 20 structures by 8.22 A, eliminated. Peak unassigned. Peak 932 (7.72, 8.16, 114.88 ppm): 2 chemical-shift based assignments, quality = 0.896, support = 3.0, residual support = 13.9: * T HN ALA 42 - HN SER 41 2.35 +/- 0.22 99.767% * 99.9279% (0.90 10.00 3.00 13.90) = 100.000% kept HN VAL 13 - HN SER 41 19.57 +/- 3.16 0.233% * 0.0721% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 933 (8.70, 8.16, 114.88 ppm): 1 chemical-shift based assignment, quality = 0.763, support = 4.73, residual support = 28.1: * T HN VAL 40 - HN SER 41 2.65 +/- 0.28 100.000% *100.0000% (0.76 10.00 4.73 28.08) = 100.000% kept Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 934 (4.23, 8.16, 114.88 ppm): 17 chemical-shift based assignments, quality = 0.989, support = 3.21, residual support = 13.6: * HA ALA 42 - HN SER 41 4.93 +/- 0.20 43.125% * 83.2413% (1.00 3.27 13.90) = 97.766% kept HA GLU- 18 - HN SER 41 12.27 +/- 3.16 6.415% * 6.9726% (0.99 0.28 0.02) = 1.218% kept HA ASN 76 - HN SER 41 15.04 +/- 4.05 4.607% * 5.5619% (0.37 0.58 0.02) = 0.698% kept HA ASN 119 - HN SER 41 16.47 +/- 6.96 13.192% * 0.1740% (0.34 0.02 0.02) = 0.063% HA PRO 59 - HN SER 41 15.59 +/- 4.21 4.468% * 0.3504% (0.69 0.02 0.02) = 0.043% HA SER 49 - HN SER 41 13.30 +/- 1.88 3.076% * 0.5089% (1.00 0.02 0.02) = 0.043% HA GLU- 54 - HN SER 41 17.68 +/- 5.24 2.592% * 0.4708% (0.92 0.02 0.02) = 0.033% HA GLU- 56 - HN SER 41 16.62 +/- 5.08 7.574% * 0.1574% (0.31 0.02 0.02) = 0.032% HA GLU- 109 - HN SER 41 20.96 +/- 5.24 1.861% * 0.4708% (0.92 0.02 0.02) = 0.024% HA GLU- 10 - HN SER 41 19.21 +/- 5.06 1.412% * 0.4708% (0.92 0.02 0.02) = 0.018% HB3 SER 49 - HN SER 41 14.06 +/- 2.04 2.589% * 0.2351% (0.46 0.02 0.02) = 0.017% HA LYS+ 108 - HN SER 41 21.56 +/- 5.11 1.219% * 0.4708% (0.92 0.02 0.02) = 0.016% HA ASP- 82 - HN SER 41 15.64 +/- 4.65 2.550% * 0.1136% (0.22 0.02 0.02) = 0.008% HA GLU- 12 - HN SER 41 20.08 +/- 3.41 0.821% * 0.3299% (0.65 0.02 0.02) = 0.007% HA ALA 11 - HN SER 41 19.76 +/- 4.46 1.007% * 0.2287% (0.45 0.02 0.02) = 0.006% HA GLU- 75 - HN SER 41 14.50 +/- 3.20 2.786% * 0.0690% (0.14 0.02 0.02) = 0.005% HA GLU- 107 - HN SER 41 23.61 +/- 4.89 0.705% * 0.1740% (0.34 0.02 0.02) = 0.003% Distance limit 5.05 A violated in 0 structures by 0.03 A, kept. Peak 935 (2.48, 8.16, 114.88 ppm): 8 chemical-shift based assignments, quality = 0.885, support = 4.36, residual support = 27.4: * HB VAL 40 - HN SER 41 3.87 +/- 0.46 61.529% * 88.6585% (0.90 4.45 28.08) = 97.605% kept HG3 GLU- 45 - HN SER 41 7.49 +/- 1.66 15.416% * 7.4774% (0.45 0.75 0.02) = 2.062% kept HB3 PRO 35 - HN SER 41 10.63 +/- 1.75 5.249% * 2.5051% (0.44 0.26 0.02) = 0.235% kept HG3 MET 118 - HN SER 41 18.88 +/- 7.29 5.194% * 0.3561% (0.80 0.02 0.02) = 0.033% HG3 PRO 35 - HN SER 41 10.92 +/- 1.80 4.845% * 0.3561% (0.80 0.02 0.02) = 0.031% HA1 GLY 58 - HN SER 41 14.83 +/- 3.06 3.583% * 0.3873% (0.87 0.02 0.02) = 0.025% HG2 PRO 112 - HN SER 41 16.02 +/- 4.12 1.726% * 0.1907% (0.43 0.02 0.02) = 0.006% HB3 PRO 59 - HN SER 41 16.15 +/- 4.03 2.459% * 0.0686% (0.15 0.02 0.02) = 0.003% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 936 (0.74, 8.16, 114.88 ppm): 7 chemical-shift based assignments, quality = 0.895, support = 4.73, residual support = 28.0: QG1 VAL 40 - HN SER 41 2.98 +/- 0.80 66.413% * 98.2950% (0.90 4.74 28.08) = 99.875% kept QD1 ILE 68 - HN SER 41 12.20 +/- 3.63 6.931% * 0.4273% (0.92 0.02 0.02) = 0.045% HG3 LYS+ 44 - HN SER 41 6.50 +/- 1.46 17.556% * 0.1429% (0.31 0.02 0.02) = 0.038% HG3 LYS+ 66 - HN SER 41 13.15 +/- 2.95 2.441% * 0.4537% (0.98 0.02 0.02) = 0.017% QG2 ILE 48 - HN SER 41 10.12 +/- 1.66 3.234% * 0.2754% (0.59 0.02 0.02) = 0.014% HG LEU 74 - HN SER 41 14.35 +/- 3.36 2.214% * 0.2253% (0.49 0.02 0.02) = 0.008% QG2 ILE 101 - HN SER 41 14.07 +/- 2.50 1.211% * 0.1805% (0.39 0.02 0.02) = 0.003% Reference assignment not found: QG2 VAL 40 - HN SER 41 Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 937 (1.37, 8.16, 114.88 ppm): 8 chemical-shift based assignments, quality = 0.644, support = 2.49, residual support = 4.74: * QG2 THR 39 - HN SER 41 4.14 +/- 0.88 65.257% * 93.1442% (0.65 2.50 4.76) = 99.495% kept HG3 LYS+ 81 - HN SER 41 15.88 +/- 5.84 6.230% * 0.9974% (0.87 0.02 0.02) = 0.102% kept HB3 LEU 17 - HN SER 41 13.55 +/- 2.96 5.239% * 1.0877% (0.94 0.02 0.02) = 0.093% HG13 ILE 68 - HN SER 41 15.28 +/- 4.50 10.116% * 0.5155% (0.45 0.02 0.02) = 0.085% HG2 LYS+ 78 - HN SER 41 15.88 +/- 6.01 4.936% * 0.9605% (0.83 0.02 0.02) = 0.078% HB3 LYS+ 20 - HN SER 41 13.52 +/- 2.37 3.347% * 1.1499% (1.00 0.02 0.02) = 0.063% HG3 ARG+ 22 - HN SER 41 16.12 +/- 3.71 2.993% * 0.9974% (0.87 0.02 0.02) = 0.049% QB ALA 11 - HN SER 41 16.63 +/- 3.71 1.881% * 1.1473% (1.00 0.02 0.02) = 0.035% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 938 (8.81, 8.82, 115.02 ppm): 1 diagonal assignment: * HN ASN 57 - HN ASN 57 (0.86) kept Peak 940 (4.38, 8.82, 115.02 ppm): 12 chemical-shift based assignments, quality = 0.439, support = 2.81, residual support = 17.3: * O HA ASN 57 - HN ASN 57 2.74 +/- 0.19 80.645% * 98.2527% (0.44 10.0 2.82 17.28) = 99.955% kept HA TRP 51 - HN ASN 57 7.23 +/- 1.91 8.292% * 0.2073% (0.93 1.0 0.02 0.02) = 0.022% HA LYS+ 60 - HN ASN 57 9.46 +/- 1.27 2.418% * 0.2115% (0.95 1.0 0.02 0.02) = 0.006% HB THR 61 - HN ASN 57 10.19 +/- 1.86 2.867% * 0.1675% (0.75 1.0 0.02 0.02) = 0.006% HA SER 27 - HN ASN 57 14.06 +/- 3.80 1.651% * 0.2192% (0.98 1.0 0.02 0.02) = 0.005% HA2 GLY 26 - HN ASN 57 11.94 +/- 2.91 1.843% * 0.1418% (0.63 1.0 0.02 0.02) = 0.003% HA ALA 37 - HN ASN 57 21.25 +/- 3.35 0.250% * 0.2187% (0.98 1.0 0.02 0.02) = 0.001% HA PRO 104 - HN ASN 57 18.27 +/- 4.39 0.786% * 0.0676% (0.30 1.0 0.02 0.02) = 0.001% HA SER 88 - HN ASN 57 23.54 +/- 4.04 0.177% * 0.1831% (0.82 1.0 0.02 0.02) = 0.000% HA ALA 91 - HN ASN 57 24.61 +/- 3.73 0.140% * 0.2023% (0.90 1.0 0.02 0.02) = 0.000% HA PRO 112 - HN ASN 57 19.36 +/- 5.50 0.720% * 0.0384% (0.17 1.0 0.02 0.02) = 0.000% HA THR 95 - HN ASN 57 20.92 +/- 1.92 0.211% * 0.0901% (0.40 1.0 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 941 (2.11, 8.82, 115.02 ppm): 16 chemical-shift based assignments, quality = 0.449, support = 1.71, residual support = 9.13: HA1 GLY 58 - HN ASN 57 4.26 +/- 0.46 45.584% * 24.4815% (0.22 2.09 13.46) = 67.127% kept HB3 GLU- 75 - HN ASN 57 16.74 +/- 6.34 8.158% * 57.1258% (0.95 1.10 0.32) = 28.033% kept HG3 GLU- 64 - HN ASN 57 11.98 +/- 3.43 6.209% * 5.4904% (0.86 0.12 0.02) = 2.051% kept HG2 PRO 112 - HN ASN 57 17.31 +/- 5.34 3.790% * 5.9295% (0.86 0.13 0.02) = 1.352% kept HB VAL 65 - HN ASN 57 13.71 +/- 5.53 14.498% * 0.7457% (0.68 0.02 0.02) = 0.650% kept HG2 GLU- 45 - HN ASN 57 12.25 +/- 3.67 7.899% * 0.6146% (0.56 0.02 0.02) = 0.292% kept HB3 LEU 43 - HN ASN 57 13.45 +/- 2.94 2.612% * 1.0760% (0.99 0.02 0.02) = 0.169% kept HG2 GLU- 64 - HN ASN 57 12.61 +/- 3.65 3.940% * 0.5324% (0.49 0.02 0.02) = 0.126% kept HB2 ASP- 28 - HN ASN 57 14.66 +/- 3.35 2.325% * 0.3018% (0.28 0.02 0.02) = 0.042% HB VAL 105 - HN ASN 57 20.43 +/- 4.58 0.816% * 0.8297% (0.76 0.02 0.02) = 0.041% HB2 MET 118 - HN ASN 57 21.70 +/- 6.81 1.174% * 0.5284% (0.48 0.02 0.02) = 0.037% HB VAL 87 - HN ASN 57 23.32 +/- 5.09 0.471% * 1.0477% (0.96 0.02 0.02) = 0.030% HB VAL 125 - HN ASN 57 25.72 +/- 6.28 0.780% * 0.3703% (0.34 0.02 0.02) = 0.017% HB3 PRO 35 - HN ASN 57 22.30 +/- 4.43 0.558% * 0.3825% (0.35 0.02 0.02) = 0.013% HB2 LYS+ 110 - HN ASN 57 21.39 +/- 5.16 0.654% * 0.3018% (0.28 0.02 0.02) = 0.012% HD3 LYS+ 110 - HN ASN 57 22.61 +/- 5.47 0.531% * 0.2417% (0.22 0.02 0.02) = 0.008% Reference assignment not found: HG3 GLU- 56 - HN ASN 57 Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 942 (2.88, 8.82, 115.02 ppm): 3 chemical-shift based assignments, quality = 0.353, support = 2.92, residual support = 16.8: O HB3 ASN 57 - HN ASN 57 3.30 +/- 0.48 64.216% * 80.3469% (0.31 10.0 3.03 17.28) = 88.697% kept * HA1 GLY 58 - HN ASN 57 4.26 +/- 0.46 33.559% * 19.5882% (0.72 1.0 2.09 13.46) = 11.300% kept HE3 LYS+ 81 - HN ASN 57 20.39 +/- 7.73 2.225% * 0.0649% (0.25 1.0 0.02 0.02) = 0.002% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 943 (8.23, 8.82, 115.02 ppm): 12 chemical-shift based assignments, quality = 0.892, support = 2.63, residual support = 13.5: * T HN GLY 58 - HN ASN 57 2.67 +/- 0.81 74.502% * 99.2900% (0.89 10.00 2.63 13.46) = 99.976% kept HN SER 49 - HN ASN 57 9.42 +/- 1.82 7.127% * 0.1085% (0.98 1.00 0.02 0.02) = 0.010% HN GLU- 45 - HN ASN 57 12.05 +/- 3.49 5.466% * 0.0539% (0.48 1.00 0.02 0.02) = 0.004% HN LEU 67 - HN ASN 57 14.56 +/- 5.70 2.642% * 0.0887% (0.80 1.00 0.02 0.02) = 0.003% HN VAL 105 - HN ASN 57 18.89 +/- 4.60 1.784% * 0.0804% (0.72 1.00 0.02 0.02) = 0.002% HN LYS+ 81 - HN ASN 57 17.88 +/- 7.09 1.233% * 0.0887% (0.80 1.00 0.02 0.02) = 0.001% HN ASP- 115 - HN ASN 57 20.73 +/- 7.44 3.256% * 0.0219% (0.20 1.00 0.02 0.02) = 0.001% HN LYS+ 117 - HN ASN 57 21.18 +/- 7.24 2.295% * 0.0171% (0.15 1.00 0.02 0.02) = 0.001% HN THR 106 - HN ASN 57 20.65 +/- 4.59 0.961% * 0.0276% (0.25 1.00 0.02 0.02) = 0.000% HN VAL 94 - HN ASN 57 22.16 +/- 2.99 0.261% * 0.0846% (0.76 1.00 0.02 0.02) = 0.000% HN ALA 11 - HN ASN 57 25.78 +/- 5.28 0.260% * 0.0627% (0.56 1.00 0.02 0.02) = 0.000% HN GLU- 12 - HN ASN 57 25.96 +/- 4.91 0.213% * 0.0760% (0.68 1.00 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 945 (1.96, 8.82, 115.02 ppm): 12 chemical-shift based assignments, quality = 0.769, support = 0.711, residual support = 0.492: * HB3 LYS+ 55 - HN ASN 57 4.52 +/- 1.10 51.788% * 46.8317% (0.80 0.75 0.53) = 85.213% kept HB2 GLU- 75 - HN ASN 57 16.96 +/- 6.48 12.745% * 26.6904% (0.60 0.57 0.32) = 11.952% kept HB2 PRO 116 - HN ASN 57 21.27 +/- 7.39 3.002% * 6.7976% (0.31 0.28 0.02) = 0.717% kept HG3 PRO 116 - HN ASN 57 21.11 +/- 7.35 12.256% * 1.5540% (0.99 0.02 0.02) = 0.669% kept HG3 PRO 31 - HN ASN 57 16.48 +/- 4.44 12.305% * 1.3009% (0.83 0.02 0.02) = 0.562% kept HB VAL 73 - HN ASN 57 18.14 +/- 6.13 1.680% * 8.0391% (0.64 0.16 0.02) = 0.475% kept HG2 PRO 112 - HN ASN 57 17.31 +/- 5.34 1.896% * 4.0995% (0.41 0.13 0.02) = 0.273% kept HG3 PRO 104 - HN ASN 57 17.99 +/- 4.02 1.702% * 0.8818% (0.56 0.02 0.02) = 0.053% HB3 GLU- 109 - HN ASN 57 21.67 +/- 4.76 0.974% * 1.5266% (0.98 0.02 0.02) = 0.052% HB VAL 13 - HN ASN 57 25.60 +/- 5.12 0.329% * 1.5574% (1.00 0.02 0.02) = 0.018% HB2 GLU- 10 - HN ASN 57 25.39 +/- 5.63 0.548% * 0.4807% (0.31 0.02 0.02) = 0.009% HB2 LYS+ 108 - HN ASN 57 21.40 +/- 4.22 0.775% * 0.2403% (0.15 0.02 0.02) = 0.007% Distance limit 5.11 A violated in 0 structures by 0.02 A, kept. Peak 946 (2.32, 8.82, 115.02 ppm): 7 chemical-shift based assignments, quality = 0.565, support = 2.03, residual support = 13.0: * HA1 GLY 58 - HN ASN 57 4.26 +/- 0.46 72.127% * 78.4713% (0.57 2.09 13.46) = 96.839% kept HB3 PRO 116 - HN ASN 57 21.16 +/- 7.58 15.276% * 10.0714% (0.48 0.31 0.02) = 2.632% kept HG2 PRO 112 - HN ASN 57 17.31 +/- 5.34 2.918% * 7.4261% (0.88 0.13 0.02) = 0.371% kept HB2 TYR 83 - HN ASN 57 17.43 +/- 5.91 4.381% * 1.0578% (0.80 0.02 0.02) = 0.079% HB3 PRO 86 - HN ASN 57 21.94 +/- 5.93 2.002% * 1.2497% (0.94 0.02 0.02) = 0.043% HB3 PRO 35 - HN ASN 57 22.30 +/- 4.43 0.854% * 1.3159% (0.99 0.02 0.02) = 0.019% HB2 PRO 86 - HN ASN 57 22.57 +/- 6.10 2.441% * 0.4078% (0.31 0.02 0.02) = 0.017% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 947 (7.29, 7.30, 114.60 ppm): 1 diagonal assignment: * HN ILE 48 - HN ILE 48 (0.96) kept Peak 948 (0.38, 7.30, 114.60 ppm): 4 chemical-shift based assignments, quality = 0.341, support = 6.66, residual support = 179.6: HG12 ILE 48 - HN ILE 48 3.20 +/- 0.89 48.240% * 50.7064% (0.34 6.75 179.57) = 50.873% kept QD1 ILE 48 - HN ILE 48 3.16 +/- 0.58 47.953% * 49.2589% (0.34 6.56 179.57) = 49.126% kept QD1 ILE 48 - HZ2 TRP 51 9.35 +/- 1.90 2.323% * 0.0174% (0.04 0.02 0.02) = 0.001% HG12 ILE 48 - HZ2 TRP 51 10.75 +/- 1.74 1.484% * 0.0174% (0.04 0.02 0.02) = 0.001% Reference assignment not found: HG13 ILE 48 - HN ILE 48 Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 949 (1.72, 7.30, 114.60 ppm): 8 chemical-shift based assignments, quality = 0.482, support = 6.51, residual support = 178.3: * O HB ILE 48 - HN ILE 48 2.92 +/- 0.59 50.636% * 98.4610% (0.49 10.0 6.54 179.57) = 99.064% kept HB3 LEU 23 - HZ2 TRP 51 3.57 +/- 1.21 39.436% * 1.1806% (0.04 1.0 2.96 48.18) = 0.925% kept HB2 GLN 16 - HN ILE 48 17.19 +/- 3.98 1.467% * 0.1867% (0.92 1.0 0.02 0.02) = 0.005% HB2 LYS+ 117 - HN ILE 48 18.39 +/- 5.67 1.981% * 0.0624% (0.31 1.0 0.02 0.02) = 0.002% HB3 LEU 23 - HN ILE 48 10.50 +/- 1.54 1.516% * 0.0690% (0.34 1.0 0.02 0.02) = 0.002% HB ILE 48 - HZ2 TRP 51 10.03 +/- 2.02 3.781% * 0.0114% (0.06 1.0 0.02 0.02) = 0.001% HB2 GLN 16 - HZ2 TRP 51 20.53 +/- 4.66 0.812% * 0.0216% (0.11 1.0 0.02 0.02) = 0.000% HB2 LYS+ 117 - HZ2 TRP 51 22.05 +/- 6.31 0.371% * 0.0072% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 950 (1.46, 7.30, 114.60 ppm): 22 chemical-shift based assignments, quality = 0.96, support = 6.11, residual support = 178.8: HG13 ILE 48 - HN ILE 48 2.55 +/- 0.78 51.136% * 96.2525% (0.96 6.13 179.57) = 99.567% kept HB3 LYS+ 44 - HN ILE 48 6.02 +/- 1.10 9.914% * 1.2614% (0.22 0.35 0.02) = 0.253% kept HG3 LYS+ 55 - HZ2 TRP 51 8.43 +/- 3.88 7.602% * 0.8614% (0.03 1.84 3.05) = 0.132% kept HG3 LYS+ 60 - HN ILE 48 9.63 +/- 1.65 1.695% * 0.3245% (1.00 0.02 3.82) = 0.011% HG2 PRO 59 - HN ILE 48 10.32 +/- 1.98 1.458% * 0.3245% (1.00 0.02 0.02) = 0.010% HG3 LYS+ 60 - HZ2 TRP 51 11.52 +/- 3.79 7.473% * 0.0375% (0.12 0.02 0.02) = 0.006% QG2 THR 38 - HN ILE 48 9.90 +/- 1.77 3.387% * 0.0502% (0.15 0.02 0.02) = 0.003% HG2 PRO 59 - HZ2 TRP 51 10.29 +/- 4.36 4.295% * 0.0375% (0.12 0.02 0.15) = 0.003% HG3 LYS+ 55 - HN ILE 48 11.51 +/- 2.43 1.810% * 0.0811% (0.25 0.02 0.02) = 0.003% * HB3 LEU 67 - HN ILE 48 13.63 +/- 3.12 0.594% * 0.2361% (0.73 0.02 0.02) = 0.003% HG LEU 90 - HN ILE 48 18.32 +/- 5.36 0.683% * 0.1711% (0.53 0.02 0.02) = 0.002% HG3 LYS+ 113 - HN ILE 48 16.73 +/- 6.60 1.073% * 0.1004% (0.31 0.02 0.02) = 0.002% HD3 LYS+ 113 - HN ILE 48 17.15 +/- 6.78 0.962% * 0.0724% (0.22 0.02 0.02) = 0.001% HB3 LEU 67 - HZ2 TRP 51 16.20 +/- 5.54 1.906% * 0.0273% (0.08 0.02 0.02) = 0.001% HG13 ILE 48 - HZ2 TRP 51 10.61 +/- 1.86 1.316% * 0.0363% (0.11 0.02 0.02) = 0.001% HB3 LYS+ 44 - HZ2 TRP 51 13.76 +/- 3.12 2.332% * 0.0084% (0.03 0.02 0.02) = 0.000% QB ALA 70 - HN ILE 48 17.59 +/- 2.88 0.254% * 0.0644% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 113 - HZ2 TRP 51 19.55 +/- 5.44 0.589% * 0.0116% (0.04 0.02 0.02) = 0.000% HG LEU 90 - HZ2 TRP 51 21.33 +/- 4.77 0.242% * 0.0198% (0.06 0.02 0.02) = 0.000% QG2 THR 38 - HZ2 TRP 51 14.32 +/- 2.56 0.602% * 0.0058% (0.02 0.02 0.02) = 0.000% HD3 LYS+ 113 - HZ2 TRP 51 20.23 +/- 5.61 0.389% * 0.0084% (0.03 0.02 0.02) = 0.000% QB ALA 70 - HZ2 TRP 51 19.04 +/- 5.40 0.288% * 0.0074% (0.02 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 951 (8.23, 7.30, 114.60 ppm): 24 chemical-shift based assignments, quality = 0.931, support = 5.85, residual support = 53.0: * HN SER 49 - HN ILE 48 2.82 +/- 0.36 55.692% * 78.1346% (0.94 6.05 54.49) = 95.911% kept HN GLU- 45 - HN ILE 48 4.82 +/- 0.40 12.480% * 10.6143% (0.57 1.37 24.57) = 2.920% kept HN GLY 58 - HN ILE 48 8.96 +/- 2.15 4.865% * 8.5527% (0.83 0.75 0.02) = 0.917% kept HN GLY 58 - HZ2 TRP 51 7.72 +/- 3.43 8.681% * 1.1603% (0.10 0.88 7.00) = 0.222% kept HN LEU 67 - HN ILE 48 12.15 +/- 2.97 2.113% * 0.1983% (0.73 0.02 0.02) = 0.009% HN LYS+ 81 - HN ILE 48 16.54 +/- 5.18 1.079% * 0.1983% (0.73 0.02 0.02) = 0.005% HN VAL 105 - HN ILE 48 16.69 +/- 4.17 0.646% * 0.2186% (0.80 0.02 0.02) = 0.003% HN SER 49 - HZ2 TRP 51 8.83 +/- 1.94 4.423% * 0.0299% (0.11 0.02 0.02) = 0.003% HN VAL 94 - HN ILE 48 16.71 +/- 2.64 0.446% * 0.2281% (0.83 0.02 0.02) = 0.002% HN ASP- 115 - HN ILE 48 16.93 +/- 6.58 1.976% * 0.0421% (0.15 0.02 0.02) = 0.002% HN ALA 11 - HN ILE 48 21.44 +/- 4.91 0.263% * 0.1766% (0.65 0.02 0.02) = 0.001% HN LYS+ 117 - HN ILE 48 17.77 +/- 5.72 0.844% * 0.0540% (0.20 0.02 0.02) = 0.001% HN GLU- 12 - HN ILE 48 21.49 +/- 4.31 0.267% * 0.1656% (0.61 0.02 0.02) = 0.001% HN LEU 67 - HZ2 TRP 51 15.12 +/- 5.19 1.597% * 0.0229% (0.08 0.02 0.02) = 0.001% HN THR 106 - HN ILE 48 18.03 +/- 4.51 0.533% * 0.0540% (0.20 0.02 0.02) = 0.001% HN VAL 105 - HZ2 TRP 51 16.13 +/- 4.95 1.094% * 0.0253% (0.09 0.02 0.02) = 0.001% HN GLU- 45 - HZ2 TRP 51 12.79 +/- 2.50 0.797% * 0.0179% (0.07 0.02 0.02) = 0.000% HN LYS+ 81 - HZ2 TRP 51 18.89 +/- 5.90 0.410% * 0.0229% (0.08 0.02 0.02) = 0.000% HN VAL 94 - HZ2 TRP 51 19.12 +/- 2.54 0.228% * 0.0264% (0.10 0.02 0.02) = 0.000% HN ASP- 115 - HZ2 TRP 51 20.56 +/- 5.95 0.604% * 0.0049% (0.02 0.02 0.02) = 0.000% HN THR 106 - HZ2 TRP 51 17.81 +/- 4.21 0.443% * 0.0063% (0.02 0.02 0.02) = 0.000% HN ALA 11 - HZ2 TRP 51 24.60 +/- 3.31 0.113% * 0.0204% (0.07 0.02 0.02) = 0.000% HN GLU- 12 - HZ2 TRP 51 24.59 +/- 3.43 0.114% * 0.0192% (0.07 0.02 0.02) = 0.000% HN LYS+ 117 - HZ2 TRP 51 21.47 +/- 6.12 0.295% * 0.0063% (0.02 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 952 (0.71, 7.30, 114.60 ppm): 22 chemical-shift based assignments, quality = 0.826, support = 8.03, residual support = 178.4: * QG2 ILE 48 - HN ILE 48 3.07 +/- 0.66 42.627% * 89.2215% (0.83 8.08 179.57) = 99.322% kept QG2 THR 96 - HN ILE 48 12.25 +/- 2.70 1.818% * 6.9867% (0.80 0.65 0.02) = 0.332% kept QG2 ILE 101 - HN ILE 48 9.18 +/- 2.66 3.883% * 2.7764% (0.86 0.24 0.10) = 0.282% kept QG1 VAL 40 - HN ILE 48 8.86 +/- 2.02 4.790% * 0.1726% (0.65 0.02 0.02) = 0.022% QG2 ILE 101 - HZ2 TRP 51 7.93 +/- 3.68 15.313% * 0.0266% (0.10 0.02 1.27) = 0.011% HG3 LYS+ 66 - HN ILE 48 11.26 +/- 3.45 4.709% * 0.0742% (0.28 0.02 0.02) = 0.009% QD1 ILE 68 - HN ILE 48 12.54 +/- 2.60 0.981% * 0.1618% (0.61 0.02 0.02) = 0.004% QD1 ILE 19 - HN ILE 48 9.51 +/- 1.97 2.836% * 0.0528% (0.20 0.02 0.02) = 0.004% HG LEU 74 - HN ILE 48 14.76 +/- 2.70 0.559% * 0.2615% (0.98 0.02 0.02) = 0.004% QG2 ILE 48 - HZ2 TRP 51 8.51 +/- 2.13 4.591% * 0.0255% (0.10 0.02 0.02) = 0.003% HG3 LYS+ 66 - HZ2 TRP 51 14.72 +/- 5.56 6.142% * 0.0086% (0.03 0.02 0.02) = 0.001% QG1 VAL 40 - HZ2 TRP 51 13.37 +/- 3.79 2.121% * 0.0200% (0.07 0.02 0.02) = 0.001% HG12 ILE 19 - HN ILE 48 12.32 +/- 2.14 1.105% * 0.0361% (0.14 0.02 0.02) = 0.001% QG2 VAL 94 - HN ILE 48 13.14 +/- 2.03 0.928% * 0.0412% (0.15 0.02 0.02) = 0.001% QG2 ILE 68 - HN ILE 48 14.07 +/- 3.01 0.819% * 0.0412% (0.15 0.02 0.02) = 0.001% QG2 THR 96 - HZ2 TRP 51 11.79 +/- 2.07 1.294% * 0.0247% (0.09 0.02 0.02) = 0.001% QD1 ILE 68 - HZ2 TRP 51 14.63 +/- 4.24 1.534% * 0.0187% (0.07 0.02 0.02) = 0.001% HG LEU 74 - HZ2 TRP 51 17.15 +/- 5.60 0.913% * 0.0303% (0.11 0.02 0.02) = 0.001% QD1 ILE 19 - HZ2 TRP 51 12.26 +/- 1.84 0.991% * 0.0061% (0.02 0.02 0.02) = 0.000% QG2 ILE 68 - HZ2 TRP 51 16.00 +/- 4.66 0.883% * 0.0048% (0.02 0.02 0.02) = 0.000% QG2 VAL 94 - HZ2 TRP 51 15.06 +/- 2.21 0.719% * 0.0048% (0.02 0.02 0.02) = 0.000% HG12 ILE 19 - HZ2 TRP 51 15.32 +/- 1.65 0.445% * 0.0042% (0.02 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 953 (3.41, 7.30, 114.60 ppm): 4 chemical-shift based assignments, quality = 0.486, support = 7.18, residual support = 179.2: * O HA ILE 48 - HN ILE 48 2.76 +/- 0.11 86.835% * 97.0222% (0.49 10.0 7.20 179.57) = 99.790% kept HA VAL 62 - HN ILE 48 7.92 +/- 3.11 5.962% * 2.9620% (0.20 1.0 1.50 19.59) = 0.209% kept HA ILE 48 - HZ2 TRP 51 9.90 +/- 2.74 6.200% * 0.0112% (0.06 1.0 0.02 0.02) = 0.001% HA VAL 62 - HZ2 TRP 51 13.51 +/- 2.05 1.003% * 0.0046% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 954 (2.13, 7.30, 114.60 ppm): 28 chemical-shift based assignments, quality = 0.582, support = 5.59, residual support = 29.6: * HB VAL 47 - HN ILE 48 3.61 +/- 0.57 28.190% * 46.4729% (0.49 6.31 31.47) = 76.467% kept HG2 GLU- 45 - HN ILE 48 5.94 +/- 0.62 8.211% * 47.0022% (0.92 3.37 24.57) = 22.527% kept HA1 GLY 58 - HZ2 TRP 51 6.87 +/- 3.34 12.355% * 0.6098% (0.03 1.42 7.00) = 0.440% kept HB2 ASP- 28 - HN ILE 48 12.32 +/- 1.87 1.169% * 3.5560% (0.99 0.24 0.02) = 0.243% kept HG3 GLU- 64 - HN ILE 48 9.27 +/- 2.69 3.407% * 0.2953% (0.97 0.02 3.59) = 0.059% HG2 PRO 112 - HN ILE 48 13.51 +/- 5.20 3.477% * 0.2750% (0.91 0.02 0.02) = 0.056% HG2 GLU- 64 - HN ILE 48 9.79 +/- 3.02 3.930% * 0.2103% (0.69 0.02 3.59) = 0.048% HB3 LEU 43 - HN ILE 48 6.69 +/- 1.46 7.935% * 0.0841% (0.28 0.02 0.02) = 0.039% HG2 PRO 112 - HZ2 TRP 51 16.52 +/- 5.44 3.943% * 0.1650% (0.11 0.10 0.02) = 0.038% HA1 GLY 58 - HN ILE 48 7.89 +/- 1.73 5.564% * 0.0741% (0.24 0.02 0.02) = 0.024% HB3 GLU- 75 - HN ILE 48 14.13 +/- 2.53 0.847% * 0.2404% (0.79 0.02 0.02) = 0.012% HB3 LYS+ 78 - HN ILE 48 17.73 +/- 4.38 0.652% * 0.1957% (0.65 0.02 0.02) = 0.007% HB VAL 105 - HN ILE 48 18.03 +/- 3.84 0.451% * 0.2312% (0.76 0.02 0.02) = 0.006% HB3 PRO 35 - HN ILE 48 15.97 +/- 3.31 0.777% * 0.1331% (0.44 0.02 0.02) = 0.006% HB2 ASP- 28 - HZ2 TRP 51 9.44 +/- 1.35 2.904% * 0.0347% (0.11 0.02 0.02) = 0.006% HG2 GLU- 45 - HZ2 TRP 51 13.29 +/- 3.09 2.509% * 0.0323% (0.11 0.02 0.02) = 0.005% HB3 GLU- 75 - HZ2 TRP 51 16.03 +/- 5.55 2.041% * 0.0278% (0.09 0.02 0.02) = 0.003% HB VAL 87 - HN ILE 48 20.34 +/- 4.55 0.361% * 0.1473% (0.49 0.02 0.02) = 0.003% HG2 PRO 104 - HN ILE 48 15.53 +/- 4.34 1.007% * 0.0409% (0.14 0.02 0.02) = 0.002% HB VAL 47 - HZ2 TRP 51 10.95 +/- 2.74 2.203% * 0.0170% (0.06 0.02 5.01) = 0.002% HG3 GLU- 64 - HZ2 TRP 51 13.99 +/- 3.64 0.917% * 0.0342% (0.11 0.02 0.02) = 0.002% HG2 GLU- 64 - HZ2 TRP 51 14.47 +/- 3.87 0.794% * 0.0243% (0.08 0.02 0.02) = 0.001% HB3 LYS+ 78 - HZ2 TRP 51 19.86 +/- 6.66 0.807% * 0.0226% (0.07 0.02 0.02) = 0.001% HG2 PRO 104 - HZ2 TRP 51 14.54 +/- 4.92 3.675% * 0.0047% (0.02 0.02 0.02) = 0.001% HB VAL 105 - HZ2 TRP 51 17.78 +/- 4.44 0.528% * 0.0268% (0.09 0.02 0.02) = 0.001% HB3 LEU 43 - HZ2 TRP 51 12.52 +/- 2.71 1.020% * 0.0097% (0.03 0.02 0.02) = 0.001% HB VAL 87 - HZ2 TRP 51 23.38 +/- 4.25 0.164% * 0.0170% (0.06 0.02 0.02) = 0.000% HB3 PRO 35 - HZ2 TRP 51 21.53 +/- 1.99 0.160% * 0.0154% (0.05 0.02 0.02) = 0.000% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 955 (3.84, 7.30, 114.60 ppm): 20 chemical-shift based assignments, quality = 0.248, support = 4.0, residual support = 24.5: HA GLU- 45 - HN ILE 48 3.81 +/- 0.39 51.154% * 91.0916% (0.25 4.02 24.57) = 99.587% kept HA2 GLY 114 - HN ILE 48 17.50 +/- 6.46 5.091% * 0.8844% (0.49 0.02 0.02) = 0.096% HA LYS+ 117 - HN ILE 48 18.69 +/- 5.59 1.695% * 1.7809% (0.98 0.02 0.02) = 0.065% HB3 SER 27 - HN ILE 48 13.58 +/- 2.79 5.820% * 0.5052% (0.28 0.02 0.02) = 0.063% HD3 PRO 116 - HN ILE 48 17.38 +/- 5.75 3.780% * 0.5608% (0.31 0.02 0.02) = 0.045% HB3 SER 77 - HN ILE 48 16.79 +/- 3.92 1.462% * 0.8844% (0.49 0.02 0.02) = 0.028% HB2 SER 85 - HN ILE 48 16.22 +/- 4.13 1.338% * 0.9559% (0.53 0.02 0.02) = 0.027% HD3 PRO 86 - HN ILE 48 17.46 +/- 5.14 1.958% * 0.4530% (0.25 0.02 0.02) = 0.019% HA2 GLY 92 - HN ILE 48 18.71 +/- 4.30 0.778% * 0.8844% (0.49 0.02 0.02) = 0.015% HB3 SER 27 - HZ2 TRP 51 8.64 +/- 2.06 10.878% * 0.0585% (0.03 0.02 0.02) = 0.014% HA2 GLY 114 - HZ2 TRP 51 20.89 +/- 5.88 5.094% * 0.1023% (0.06 0.02 0.02) = 0.011% HB3 SER 88 - HN ILE 48 20.49 +/- 3.91 0.477% * 1.0286% (0.57 0.02 0.02) = 0.010% HB3 SER 77 - HZ2 TRP 51 19.12 +/- 7.02 3.858% * 0.1023% (0.06 0.02 0.02) = 0.008% HD3 PRO 116 - HZ2 TRP 51 21.01 +/- 5.95 1.861% * 0.0649% (0.04 0.02 0.02) = 0.003% HA LYS+ 117 - HZ2 TRP 51 22.45 +/- 6.18 0.558% * 0.2061% (0.11 0.02 0.02) = 0.002% HA GLU- 45 - HZ2 TRP 51 12.07 +/- 2.20 2.172% * 0.0524% (0.03 0.02 0.02) = 0.002% HB2 SER 85 - HZ2 TRP 51 19.81 +/- 4.39 0.644% * 0.1106% (0.06 0.02 0.02) = 0.002% HA2 GLY 92 - HZ2 TRP 51 21.79 +/- 3.95 0.494% * 0.1023% (0.06 0.02 0.02) = 0.001% HB3 SER 88 - HZ2 TRP 51 23.50 +/- 4.16 0.303% * 0.1190% (0.07 0.02 0.02) = 0.001% HD3 PRO 86 - HZ2 TRP 51 20.79 +/- 4.86 0.584% * 0.0524% (0.03 0.02 0.02) = 0.001% Reference assignment not found: HA ILE 48 - HN ILE 48 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 956 (0.87, 7.30, 114.60 ppm): 16 chemical-shift based assignments, quality = 0.199, support = 6.23, residual support = 31.1: QG1 VAL 47 - HN ILE 48 3.53 +/- 0.73 45.603% * 91.3558% (0.20 6.30 31.47) = 98.907% kept QG1 VAL 47 - HZ2 TRP 51 8.68 +/- 3.01 9.073% * 1.7704% (0.02 1.05 5.01) = 0.381% kept QG1 VAL 80 - HN ILE 48 12.52 +/- 4.72 10.433% * 0.8302% (0.57 0.02 0.02) = 0.206% kept QG2 ILE 100 - HZ2 TRP 51 9.28 +/- 2.60 7.858% * 0.8772% (0.10 0.12 0.02) = 0.164% kept QG2 ILE 100 - HN ILE 48 10.04 +/- 3.16 5.007% * 1.2248% (0.83 0.02 0.42) = 0.146% kept QD1 LEU 90 - HN ILE 48 15.38 +/- 4.56 4.077% * 1.1742% (0.80 0.02 0.02) = 0.114% kept QG2 VAL 40 - HN ILE 48 9.50 +/- 1.56 3.246% * 0.3656% (0.25 0.02 0.02) = 0.028% QD1 LEU 67 - HN ILE 48 11.51 +/- 2.64 3.414% * 0.2263% (0.15 0.02 0.02) = 0.018% QG2 VAL 125 - HN ILE 48 18.99 +/- 3.79 0.436% * 1.3151% (0.90 0.02 0.02) = 0.014% QG2 VAL 87 - HN ILE 48 16.61 +/- 3.31 1.009% * 0.3656% (0.25 0.02 0.02) = 0.009% QG1 VAL 80 - HZ2 TRP 51 14.71 +/- 4.75 1.683% * 0.0961% (0.07 0.02 0.02) = 0.004% QD1 LEU 67 - HZ2 TRP 51 13.55 +/- 4.83 4.786% * 0.0262% (0.02 0.02 0.02) = 0.003% QG2 VAL 125 - HZ2 TRP 51 21.01 +/- 4.99 0.772% * 0.1522% (0.10 0.02 0.02) = 0.003% QD1 LEU 90 - HZ2 TRP 51 17.83 +/- 4.29 0.815% * 0.1359% (0.09 0.02 0.02) = 0.003% QG2 VAL 40 - HZ2 TRP 51 13.84 +/- 2.88 1.391% * 0.0423% (0.03 0.02 0.02) = 0.001% QG2 VAL 87 - HZ2 TRP 51 19.22 +/- 3.02 0.398% * 0.0423% (0.03 0.02 0.02) = 0.000% Reference assignment not found: QG2 VAL 47 - HN ILE 48 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 957 (8.11, 8.11, 114.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 958 (4.36, 8.11, 114.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 959 (2.42, 8.11, 114.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 960 (2.89, 7.63, 113.99 ppm): 6 chemical-shift based assignments, quality = 0.753, support = 1.61, residual support = 17.2: O HB3 ASN 57 - HD21 ASN 57 2.51 +/- 0.34 71.432% * 89.2565% (0.75 10.0 1.60 17.28) = 98.252% kept * HA1 GLY 58 - HD21 ASN 57 6.76 +/- 1.11 10.738% * 10.5209% (0.63 1.0 2.27 13.46) = 1.741% kept HE3 LYS+ 60 - HD21 ASN 57 10.43 +/- 3.50 14.709% * 0.0206% (0.14 1.0 0.02 0.02) = 0.005% HB2 HIS+ 98 - HD21 ASN 57 17.67 +/- 4.68 0.964% * 0.0703% (0.48 1.0 0.02 0.02) = 0.001% HB2 CYS 121 - HD21 ASN 57 20.05 +/- 6.78 1.702% * 0.0297% (0.20 1.0 0.02 0.02) = 0.001% HE3 LYS+ 81 - HD21 ASN 57 21.39 +/- 8.12 0.454% * 0.1020% (0.69 1.0 0.02 0.02) = 0.001% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 961 (6.96, 7.62, 113.99 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 1.0, residual support = 17.3: * O T HD22 ASN 57 - HD21 ASN 57 1.73 +/- 0.00 100.000% *100.0000% (0.99 10.0 10.00 1.00 17.28) = 100.000% kept Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 962 (7.62, 7.62, 113.99 ppm): 1 diagonal assignment: * HD21 ASN 57 - HD21 ASN 57 (1.00) kept Peak 964 (2.90, 6.97, 113.99 ppm): 6 chemical-shift based assignments, quality = 0.91, support = 1.61, residual support = 17.2: O HB3 ASN 57 - HD22 ASN 57 3.62 +/- 0.16 60.712% * 91.3557% (0.91 10.0 1.60 17.28) = 98.247% kept * HA1 GLY 58 - HD22 ASN 57 7.45 +/- 1.19 11.686% * 8.3500% (0.63 1.0 2.13 13.46) = 1.728% kept HE3 LYS+ 60 - HD22 ASN 57 10.69 +/- 3.82 18.193% * 0.0393% (0.31 1.0 0.02 0.02) = 0.013% HB2 CYS 121 - HD22 ASN 57 20.25 +/- 7.27 5.811% * 0.0516% (0.41 1.0 0.02 0.02) = 0.005% HB2 HIS+ 98 - HD22 ASN 57 18.14 +/- 5.08 2.698% * 0.0922% (0.74 1.0 0.02 0.02) = 0.004% HE3 LYS+ 81 - HD22 ASN 57 21.53 +/- 8.46 0.900% * 0.1111% (0.89 1.0 0.02 0.02) = 0.002% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 965 (7.62, 6.97, 113.99 ppm): 3 chemical-shift based assignments, quality = 0.997, support = 1.0, residual support = 17.3: * O T HD21 ASN 57 - HD22 ASN 57 1.73 +/- 0.00 99.372% * 99.8786% (1.00 10.0 10.00 1.00 17.28) = 100.000% kept HN ASP- 25 - HD22 ASN 57 13.83 +/- 4.74 0.550% * 0.0727% (0.73 1.0 1.00 0.02 0.02) = 0.000% HD21 ASN 89 - HD22 ASN 57 25.71 +/- 5.16 0.078% * 0.0487% (0.49 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 966 (6.97, 6.97, 113.99 ppm): 1 diagonal assignment: * HD22 ASN 57 - HD22 ASN 57 (1.00) kept Peak 972 (8.27, 8.28, 112.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 973 (4.32, 8.28, 112.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 974 (7.61, 8.28, 112.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 975 (3.65, 8.28, 112.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 976 (7.58, 7.59, 112.73 ppm): 1 diagonal assignment: * HD21 ASN 15 - HD21 ASN 15 (0.90) kept Peak 977 (4.78, 7.59, 112.73 ppm): 2 chemical-shift based assignments, quality = 0.976, support = 2.51, residual support = 9.81: * HA ASN 15 - HD21 ASN 15 3.62 +/- 0.65 99.469% * 99.7780% (0.98 2.51 9.81) = 99.999% kept HA LEU 23 - HD21 ASN 15 21.71 +/- 1.97 0.531% * 0.2220% (0.27 0.02 0.02) = 0.001% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 978 (6.89, 7.59, 112.73 ppm): 3 chemical-shift based assignments, quality = 0.944, support = 1.0, residual support = 9.81: * O HD22 ASN 15 - HD21 ASN 15 1.73 +/- 0.00 98.338% * 99.6648% (0.94 10.0 1.00 9.81) = 99.997% kept HD21 ASN 119 - HD21 ASN 15 17.87 +/- 9.22 1.439% * 0.1500% (0.71 1.0 0.02 0.31) = 0.002% QD PHE 21 - HD21 ASN 15 14.16 +/- 1.62 0.223% * 0.1852% (0.88 1.0 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 979 (2.75, 7.59, 112.73 ppm): 4 chemical-shift based assignments, quality = 0.784, support = 0.02, residual support = 0.02: HE3 LYS+ 20 - HD21 ASN 15 15.53 +/- 2.07 34.074% * 33.8735% (0.94 0.02 0.02) = 46.284% kept HB3 ASP- 115 - HD21 ASN 15 19.88 +/- 7.24 28.809% * 21.2890% (0.59 0.02 0.02) = 24.594% kept HA1 GLY 58 - HD21 ASN 15 22.23 +/- 4.14 13.491% * 32.8648% (0.92 0.02 0.02) = 17.779% kept HB3 PHE 21 - HD21 ASN 15 17.23 +/- 2.03 23.625% * 11.9727% (0.33 0.02 0.02) = 11.343% kept Reference assignment not found: HB3 ASN 15 - HD21 ASN 15 Distance limit 5.27 A violated in 20 structures by 7.64 A, eliminated. Peak unassigned. Peak 980 (6.89, 6.89, 112.68 ppm): 1 diagonal assignment: * HD22 ASN 15 - HD22 ASN 15 (0.87) kept Peak 981 (7.59, 6.89, 112.68 ppm): 5 chemical-shift based assignments, quality = 0.879, support = 0.999, residual support = 9.81: * O T HD21 ASN 15 - HD22 ASN 15 1.73 +/- 0.00 96.680% * 96.8734% (0.88 10.0 10.00 1.00 9.81) = 99.915% kept T HD22 ASN 119 - HD22 ASN 15 17.07 +/- 9.63 2.680% * 2.9532% (0.40 1.0 10.00 0.13 0.31) = 0.084% HN LYS+ 78 - HD22 ASN 15 18.72 +/- 6.39 0.356% * 0.0986% (0.90 1.0 1.00 0.02 0.02) = 0.000% HN VAL 65 - HD22 ASN 15 20.90 +/- 5.95 0.246% * 0.0443% (0.40 1.0 1.00 0.02 0.02) = 0.000% HN ASP- 25 - HD22 ASN 15 24.01 +/- 1.68 0.038% * 0.0305% (0.28 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 982 (2.79, 6.89, 112.68 ppm): 6 chemical-shift based assignments, quality = 0.648, support = 0.02, residual support = 0.148: HB2 ASN 119 - HD22 ASN 15 16.76 +/- 9.59 27.902% * 26.0870% (0.85 0.02 0.31) = 43.451% kept HE3 LYS+ 32 - HD22 ASN 15 12.03 +/- 2.94 29.185% * 15.6130% (0.51 0.02 0.02) = 27.200% kept HB3 ASN 89 - HD22 ASN 15 15.96 +/- 5.87 21.400% * 6.8765% (0.22 0.02 0.02) = 8.784% kept HA1 GLY 58 - HD22 ASN 15 22.26 +/- 3.99 5.833% * 24.3470% (0.79 0.02 0.02) = 8.477% kept HA2 GLY 58 - HD22 ASN 15 22.41 +/- 4.43 6.305% * 16.7265% (0.54 0.02 0.02) = 6.295% kept HE3 LYS+ 111 - HD22 ASN 15 24.05 +/- 6.48 9.375% * 10.3501% (0.34 0.02 0.02) = 5.792% kept Reference assignment not found: HB3 ASN 15 - HD22 ASN 15 Distance limit 5.50 A violated in 15 structures by 3.51 A, eliminated. Peak unassigned. Peak 983 (4.77, 6.89, 112.68 ppm): 1 chemical-shift based assignment, quality = 0.805, support = 2.51, residual support = 9.81: * HA ASN 15 - HD22 ASN 15 3.83 +/- 0.98 100.000% *100.0000% (0.81 2.51 9.81) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 986 (8.23, 8.23, 112.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 987 (4.02, 8.23, 112.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 988 (2.78, 7.64, 112.96 ppm): 5 chemical-shift based assignments, quality = 0.756, support = 0.02, residual support = 0.02: HB2 ASN 119 - HD21 ASN 89 19.18 +/- 5.84 26.880% * 36.5875% (0.99 0.02 0.02) = 48.361% kept HA1 GLY 58 - HD21 ASN 89 22.78 +/- 5.05 12.717% * 32.9624% (0.89 0.02 0.02) = 20.613% kept HE3 LYS+ 32 - HD21 ASN 89 16.84 +/- 5.18 30.598% * 11.3935% (0.31 0.02 0.02) = 17.143% kept HA2 GLY 58 - HD21 ASN 89 22.85 +/- 5.19 14.632% * 12.5917% (0.34 0.02 0.02) = 9.060% kept HE3 LYS+ 111 - HD21 ASN 89 23.30 +/- 7.25 15.173% * 6.4648% (0.18 0.02 0.02) = 4.823% kept Reference assignment not found: HB3 ASN 89 - HD21 ASN 89 Distance limit 4.60 A violated in 20 structures by 7.88 A, eliminated. Peak unassigned. Peak 989 (6.87, 7.64, 112.96 ppm): 4 chemical-shift based assignments, quality = 0.63, support = 0.02, residual support = 0.02: HD21 ASN 119 - HD21 ASN 89 19.46 +/- 6.09 21.295% * 35.1693% (0.80 0.02 0.02) = 31.684% kept QD PHE 21 - HD21 ASN 89 15.07 +/- 4.50 26.007% * 26.6395% (0.61 0.02 0.02) = 29.309% kept HZ PHE 21 - HD21 ASN 89 16.24 +/- 5.03 21.828% * 28.4128% (0.65 0.02 0.02) = 26.237% kept HD22 ASN 15 - HD21 ASN 89 16.17 +/- 5.65 30.870% * 9.7784% (0.22 0.02 0.02) = 12.770% kept Distance limit 3.16 A violated in 19 structures by 7.27 A, eliminated. Peak unassigned. Peak 990 (7.64, 7.64, 112.96 ppm): 1 diagonal assignment: * HD21 ASN 89 - HD21 ASN 89 (1.00) kept Peak 992 (2.79, 7.57, 112.23 ppm): 6 chemical-shift based assignments, quality = 0.922, support = 1.64, residual support = 8.99: O HB2 ASN 119 - HD22 ASN 119 2.77 +/- 0.59 93.005% * 99.6275% (0.92 10.0 1.64 8.99) = 99.994% kept HA1 GLY 58 - HD22 ASN 119 19.00 +/- 6.90 1.721% * 0.1163% (0.88 1.0 0.02 0.02) = 0.002% HA2 GLY 58 - HD22 ASN 119 18.94 +/- 7.20 2.160% * 0.0853% (0.65 1.0 0.02 0.02) = 0.002% HE3 LYS+ 32 - HD22 ASN 119 16.76 +/- 4.89 0.863% * 0.0800% (0.61 1.0 0.02 0.02) = 0.001% HE3 LYS+ 111 - HD22 ASN 119 16.30 +/- 4.55 1.187% * 0.0542% (0.41 1.0 0.02 0.02) = 0.001% HB3 ASN 89 - HD22 ASN 119 18.40 +/- 5.73 1.065% * 0.0367% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 993 (6.88, 7.57, 112.23 ppm): 4 chemical-shift based assignments, quality = 0.997, support = 2.21, residual support = 8.99: O HD21 ASN 119 - HD22 ASN 119 1.73 +/- 0.00 95.554% * 99.8178% (1.00 10.0 2.21 8.99) = 99.997% kept HD22 ASN 15 - HD22 ASN 119 17.07 +/- 9.63 2.649% * 0.0607% (0.61 1.0 0.02 0.31) = 0.002% QD PHE 21 - HD22 ASN 119 14.71 +/- 3.87 0.728% * 0.0965% (0.96 1.0 0.02 0.02) = 0.001% HZ PHE 21 - HD22 ASN 119 15.74 +/- 4.56 1.070% * 0.0249% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 994 (7.57, 7.57, 112.23 ppm): 1 diagonal assignment: HD22 ASN 119 - HD22 ASN 119 (1.00) kept Peak 995 (4.68, 7.57, 112.23 ppm): 7 chemical-shift based assignments, quality = 0.38, support = 0.848, residual support = 4.05: HA GLN 16 - HD22 ASN 119 15.12 +/- 9.45 27.799% * 50.7438% (0.53 0.79 3.53) = 49.206% kept HA LYS+ 120 - HD22 ASN 119 5.64 +/- 1.30 41.942% * 28.2946% (0.25 0.93 5.43) = 41.395% kept HA THR 39 - HD22 ASN 119 16.20 +/- 6.59 16.215% * 15.2909% (0.15 0.82 0.72) = 8.649% kept HA TYR 83 - HD22 ASN 119 12.66 +/- 3.82 6.509% * 1.8561% (0.76 0.02 0.02) = 0.421% kept HA ASN 89 - HD22 ASN 119 18.53 +/- 5.91 2.665% * 2.2975% (0.94 0.02 0.02) = 0.214% kept HA THR 61 - HD22 ASN 119 18.13 +/- 6.74 3.719% * 0.6056% (0.25 0.02 0.02) = 0.079% HA VAL 99 - HD22 ASN 119 19.41 +/- 4.13 1.150% * 0.9115% (0.37 0.02 0.02) = 0.037% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 996 (7.59, 8.15, 110.39 ppm): 5 chemical-shift based assignments, quality = 0.96, support = 3.79, residual support = 12.1: * T HN LYS+ 78 - HN SER 77 2.99 +/- 0.67 83.109% * 99.7836% (0.96 10.00 3.79 12.13) = 99.992% kept HN VAL 65 - HN SER 77 12.49 +/- 3.89 7.869% * 0.0353% (0.34 1.00 0.02 0.02) = 0.003% HD22 ASN 119 - HN SER 77 11.73 +/- 4.09 6.387% * 0.0353% (0.34 1.00 0.02 0.02) = 0.003% HD21 ASN 15 - HN SER 77 19.00 +/- 5.88 1.202% * 0.1034% (1.00 1.00 0.02 0.02) = 0.001% HN ASP- 25 - HN SER 77 19.06 +/- 7.15 1.434% * 0.0425% (0.41 1.00 0.02 0.02) = 0.001% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 997 (8.15, 8.15, 110.39 ppm): 1 diagonal assignment: * HN SER 77 - HN SER 77 (0.96) kept Peak 998 (4.49, 8.15, 110.39 ppm): 8 chemical-shift based assignments, quality = 0.94, support = 2.17, residual support = 3.91: * O HA SER 77 - HN SER 77 2.45 +/- 0.26 90.192% * 94.0302% (0.94 10.0 2.17 3.92) = 99.704% kept HB THR 79 - HN SER 77 7.62 +/- 1.07 4.427% * 5.6091% (0.64 1.0 1.74 0.02) = 0.292% kept HA CYS 123 - HN SER 77 11.60 +/- 2.21 1.164% * 0.0940% (0.94 1.0 0.02 0.02) = 0.001% HA GLN 102 - HN SER 77 18.11 +/- 6.85 1.540% * 0.0484% (0.48 1.0 0.02 0.02) = 0.001% HA LYS+ 32 - HN SER 77 16.55 +/- 4.47 0.803% * 0.0862% (0.86 1.0 0.02 0.02) = 0.001% HA ILE 100 - HN SER 77 16.90 +/- 5.14 0.868% * 0.0484% (0.48 1.0 0.02 0.02) = 0.000% HA MET 126 - HN SER 77 18.05 +/- 3.03 0.390% * 0.0683% (0.68 1.0 0.02 0.02) = 0.000% HB THR 46 - HN SER 77 15.76 +/- 4.10 0.615% * 0.0153% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 999 (2.83, 8.15, 110.39 ppm): 7 chemical-shift based assignments, quality = 0.795, support = 1.6, residual support = 1.56: HB3 ASN 76 - HN SER 77 3.15 +/- 0.59 73.386% * 77.3913% (0.80 1.62 1.59) = 97.893% kept HA1 GLY 58 - HN SER 77 16.02 +/- 6.36 5.636% * 18.9855% (0.81 0.39 0.02) = 1.844% kept HE3 LYS+ 111 - HN SER 77 15.31 +/- 6.01 4.163% * 1.6275% (0.31 0.09 0.02) = 0.117% kept HB3 ASN 119 - HN SER 77 11.29 +/- 3.67 5.212% * 1.0688% (0.89 0.02 0.02) = 0.096% HA2 GLY 58 - HN SER 77 16.11 +/- 6.46 8.254% * 0.1839% (0.15 0.02 0.02) = 0.026% HB3 ASN 89 - HN SER 77 15.42 +/- 5.13 2.175% * 0.5343% (0.45 0.02 0.02) = 0.020% HE3 LYS+ 32 - HN SER 77 16.05 +/- 3.93 1.176% * 0.2087% (0.17 0.02 0.02) = 0.004% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 1000 (3.86, 8.15, 110.39 ppm): 10 chemical-shift based assignments, quality = 0.993, support = 1.75, residual support = 3.91: * O HB3 SER 77 - HN SER 77 3.45 +/- 0.40 78.380% * 96.7647% (0.99 10.0 1.75 3.92) = 99.872% kept HA2 GLY 114 - HN SER 77 15.40 +/- 4.34 3.200% * 2.6113% (0.99 1.0 0.47 0.34) = 0.110% kept HB2 SER 85 - HN SER 77 12.45 +/- 2.67 3.606% * 0.1096% (0.99 1.0 0.02 0.02) = 0.005% HB3 SER 27 - HN SER 77 18.62 +/- 6.43 1.716% * 0.1046% (0.94 1.0 0.02 0.02) = 0.002% HD2 PRO 116 - HN SER 77 14.43 +/- 3.90 3.076% * 0.0538% (0.48 1.0 0.02 0.02) = 0.002% HB3 SER 88 - HN SER 77 15.91 +/- 3.53 1.494% * 0.1083% (0.98 1.0 0.02 0.02) = 0.002% HA GLU- 45 - HN SER 77 15.88 +/- 3.05 1.391% * 0.1020% (0.92 1.0 0.02 0.02) = 0.002% HD2 PRO 86 - HN SER 77 12.40 +/- 2.71 2.959% * 0.0454% (0.41 1.0 0.02 0.02) = 0.002% HD3 PRO 35 - HN SER 77 16.56 +/- 3.58 1.905% * 0.0626% (0.56 1.0 0.02 0.02) = 0.002% HA LYS+ 117 - HN SER 77 14.63 +/- 3.59 2.273% * 0.0377% (0.34 1.0 0.02 0.02) = 0.001% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 1001 (4.10, 8.15, 110.39 ppm): 5 chemical-shift based assignments, quality = 0.872, support = 0.02, residual support = 0.02: HA ALA 70 - HN SER 77 13.43 +/- 2.37 27.547% * 22.0635% (0.92 0.02 0.02) = 29.728% kept HA LYS+ 63 - HN SER 77 15.48 +/- 4.36 23.047% * 22.6094% (0.94 0.02 0.02) = 25.487% kept HA THR 24 - HN SER 77 20.35 +/- 6.97 17.836% * 23.0662% (0.96 0.02 0.02) = 20.123% kept HB3 SER 49 - HN SER 77 17.66 +/- 4.07 14.252% * 17.7642% (0.74 0.02 0.02) = 12.383% kept HA THR 46 - HN SER 77 16.27 +/- 3.58 17.318% * 14.4967% (0.60 0.02 0.02) = 12.280% kept Distance limit 5.27 A violated in 18 structures by 4.72 A, eliminated. Peak unassigned. Peak 1002 (2.38, 8.15, 110.39 ppm): 7 chemical-shift based assignments, quality = 0.91, support = 2.59, residual support = 10.6: * HB2 LYS+ 78 - HN SER 77 4.77 +/- 0.75 55.925% * 66.5834% (0.94 2.81 12.13) = 86.350% kept HG2 PRO 112 - HN SER 77 11.31 +/- 5.23 19.906% * 25.0996% (0.73 1.37 0.77) = 11.586% kept HA1 GLY 58 - HN SER 77 16.02 +/- 6.36 12.486% * 6.7832% (0.69 0.39 0.02) = 1.964% kept HB3 ASP- 28 - HN SER 77 16.75 +/- 4.81 4.296% * 0.3830% (0.76 0.02 0.02) = 0.038% HB3 GLU- 50 - HN SER 77 17.24 +/- 4.10 2.568% * 0.4913% (0.98 0.02 0.02) = 0.029% HG3 GLU- 50 - HN SER 77 17.95 +/- 4.62 3.406% * 0.2247% (0.45 0.02 0.02) = 0.018% HB3 PRO 35 - HN SER 77 18.37 +/- 4.02 1.412% * 0.4347% (0.86 0.02 0.02) = 0.014% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1003 (2.17, 8.15, 110.39 ppm): 15 chemical-shift based assignments, quality = 0.603, support = 1.96, residual support = 7.78: * HB3 LYS+ 78 - HN SER 77 5.39 +/- 0.81 21.361% * 40.9248% (0.48 2.58 12.13) = 62.653% kept HG2 PRO 112 - HN SER 77 11.31 +/- 5.23 7.254% * 43.0646% (0.96 1.37 0.77) = 22.389% kept HB3 GLU- 75 - HN SER 77 4.78 +/- 1.11 28.092% * 3.5748% (0.46 0.24 0.02) = 7.197% kept HB2 ASP- 82 - HN SER 77 6.65 +/- 2.26 18.447% * 4.3037% (0.76 0.17 0.02) = 5.690% kept HA1 GLY 58 - HN SER 77 16.02 +/- 6.36 5.053% * 3.7253% (0.29 0.39 0.02) = 1.349% kept HG2 GLU- 64 - HN SER 77 14.91 +/- 4.72 4.601% * 0.6117% (0.93 0.02 0.02) = 0.202% kept HG2 GLN 102 - HN SER 77 18.32 +/- 7.19 4.491% * 0.5220% (0.80 0.02 0.02) = 0.168% kept HG3 GLU- 64 - HN SER 77 14.91 +/- 4.78 2.841% * 0.6318% (0.96 0.02 0.02) = 0.129% kept HG2 PRO 104 - HN SER 77 19.04 +/- 5.87 1.137% * 0.6461% (0.99 0.02 0.02) = 0.053% HG2 GLN 16 - HN SER 77 16.32 +/- 5.70 1.591% * 0.3954% (0.60 0.02 0.02) = 0.045% HB VAL 99 - HN SER 77 15.59 +/- 3.67 1.621% * 0.3430% (0.52 0.02 0.02) = 0.040% HB VAL 47 - HN SER 77 15.77 +/- 3.50 1.200% * 0.4217% (0.64 0.02 0.02) = 0.036% HB3 PRO 104 - HN SER 77 19.33 +/- 6.19 1.115% * 0.3691% (0.56 0.02 0.02) = 0.029% HB3 PRO 35 - HN SER 77 18.37 +/- 4.02 0.648% * 0.3778% (0.58 0.02 0.02) = 0.018% HG2 MET 126 - HN SER 77 18.84 +/- 3.10 0.549% * 0.0882% (0.13 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1004 (6.64, 7.37, 110.39 ppm): 1 chemical-shift based assignment, quality = 0.434, support = 2.0, residual support = 36.3: * O T HE21 GLN 102 - HE22 GLN 102 1.73 +/- 0.00 100.000% *100.0000% (0.43 10.0 10.00 2.00 36.29) = 100.000% kept Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 1005 (2.23, 7.37, 110.14 ppm): 19 chemical-shift based assignments, quality = 0.758, support = 1.92, residual support = 35.4: O HG3 GLN 102 - HE22 GLN 102 3.26 +/- 0.61 49.582% * 89.9375% (0.76 10.0 1.94 36.29) = 97.618% kept HG2 GLU- 64 - HE22 GLN 102 12.21 +/- 6.52 13.646% * 5.6306% (0.77 1.0 1.20 0.43) = 1.682% kept HG3 GLU- 64 - HE22 GLN 102 11.77 +/- 6.08 10.365% * 2.5034% (0.45 1.0 0.92 0.43) = 0.568% kept HG2 PRO 112 - HE22 GLN 102 14.53 +/- 5.37 5.643% * 0.7886% (0.99 1.0 0.13 0.02) = 0.097% HG3 GLU- 56 - HE22 GLN 102 15.77 +/- 4.64 3.522% * 0.1170% (0.96 1.0 0.02 0.02) = 0.009% HA1 GLY 58 - HE22 GLN 102 11.11 +/- 3.60 6.020% * 0.0493% (0.40 1.0 0.02 0.02) = 0.007% HB2 GLU- 50 - HE22 GLN 102 10.73 +/- 3.49 3.776% * 0.0687% (0.56 1.0 0.02 0.02) = 0.006% HG2 GLU- 56 - HE22 GLN 102 15.44 +/- 4.34 2.004% * 0.1088% (0.89 1.0 0.02 0.02) = 0.005% HB3 PRO 52 - HE22 GLN 102 14.68 +/- 3.96 1.082% * 0.1088% (0.89 1.0 0.02 0.02) = 0.003% HG3 GLU- 109 - HE22 GLN 102 15.03 +/- 3.30 0.913% * 0.1052% (0.86 1.0 0.02 0.02) = 0.002% HG3 GLU- 107 - HE22 GLN 102 14.73 +/- 3.19 1.056% * 0.0414% (0.34 1.0 0.02 0.02) = 0.001% HG3 MET 97 - HE22 GLN 102 15.79 +/- 2.21 0.619% * 0.0544% (0.45 1.0 0.02 0.02) = 0.001% HG3 GLU- 54 - HE22 GLN 102 17.07 +/- 3.97 0.709% * 0.0337% (0.28 1.0 0.02 0.02) = 0.001% HG3 GLU- 18 - HE22 GLN 102 20.38 +/- 2.30 0.280% * 0.0784% (0.64 1.0 0.02 0.02) = 0.000% HB3 ASN 15 - HE22 GLN 102 24.52 +/- 3.20 0.180% * 0.0971% (0.80 1.0 0.02 0.02) = 0.000% HB3 PRO 35 - HE22 GLN 102 23.70 +/- 2.73 0.143% * 0.1052% (0.86 1.0 0.02 0.02) = 0.000% HG3 GLU- 10 - HE22 GLN 102 27.59 +/- 4.34 0.105% * 0.1119% (0.92 1.0 0.02 0.02) = 0.000% HG3 MET 126 - HE22 GLN 102 26.70 +/- 5.92 0.184% * 0.0414% (0.34 1.0 0.02 0.02) = 0.000% HG3 GLN 16 - HE22 GLN 102 23.48 +/- 2.17 0.169% * 0.0187% (0.15 1.0 0.02 0.02) = 0.000% Reference assignment not found: HG3 GLU- 75 - HE22 GLN 102 Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 1006 (2.08, 7.37, 110.14 ppm): 15 chemical-shift based assignments, quality = 0.689, support = 3.14, residual support = 26.4: HB ILE 101 - HE22 GLN 102 6.22 +/- 1.72 25.075% * 52.1144% (0.68 3.87 34.62) = 76.081% kept * HB3 GLU- 75 - HE22 GLN 102 16.17 +/- 5.63 8.889% * 17.1865% (0.98 0.89 0.55) = 8.895% kept HG3 GLU- 64 - HE22 GLN 102 11.77 +/- 6.08 11.101% * 11.4167% (0.63 0.92 0.43) = 7.379% kept HG2 GLU- 64 - HE22 GLN 102 12.21 +/- 6.52 10.719% * 6.2467% (0.26 1.20 0.43) = 3.898% kept HB VAL 62 - HE22 GLN 102 11.99 +/- 4.69 13.691% * 2.1258% (0.56 0.19 0.02) = 1.695% kept HG2 PRO 112 - HE22 GLN 102 14.53 +/- 5.37 10.371% * 2.0189% (0.79 0.13 0.02) = 1.219% kept HB VAL 65 - HE22 GLN 102 14.61 +/- 5.49 1.699% * 2.6088% (0.60 0.22 0.02) = 0.258% kept HB2 LYS+ 110 - HE22 GLN 102 16.26 +/- 4.36 1.774% * 2.4694% (0.96 0.13 0.02) = 0.255% kept HD3 LYS+ 110 - HE22 GLN 102 17.38 +/- 4.61 1.237% * 2.5362% (0.99 0.13 0.02) = 0.183% kept HB3 LYS+ 120 - HE22 GLN 102 19.60 +/- 5.78 2.473% * 0.3405% (0.86 0.02 0.02) = 0.049% HA1 GLY 58 - HE22 GLN 102 11.11 +/- 3.60 9.158% * 0.0717% (0.18 0.02 0.02) = 0.038% HB2 MET 118 - HE22 GLN 102 21.88 +/- 5.99 1.681% * 0.3143% (0.80 0.02 0.02) = 0.031% HB VAL 125 - HE22 GLN 102 24.15 +/- 5.67 0.516% * 0.3623% (0.92 0.02 0.02) = 0.011% HB3 LEU 43 - HE22 GLN 102 14.67 +/- 2.10 1.325% * 0.0874% (0.22 0.02 0.02) = 0.007% HB3 PRO 35 - HE22 GLN 102 23.70 +/- 2.73 0.292% * 0.1003% (0.25 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1007 (7.36, 7.37, 110.39 ppm): 1 diagonal assignment: * HE22 GLN 102 - HE22 GLN 102 (0.45) kept Peak 1008 (1.71, 7.37, 110.14 ppm): 3 chemical-shift based assignments, quality = 0.489, support = 0.02, residual support = 0.02: HB ILE 48 - HE22 GLN 102 10.57 +/- 3.51 68.092% * 14.6242% (0.20 0.02 0.02) = 48.665% kept HB2 GLN 16 - HE22 GLN 102 23.45 +/- 3.08 10.715% * 72.4341% (0.98 0.02 0.02) = 37.931% kept HG13 ILE 19 - HE22 GLN 102 18.14 +/- 2.28 21.193% * 12.9417% (0.17 0.02 0.02) = 13.404% kept Distance limit 5.50 A violated in 17 structures by 4.71 A, eliminated. Peak unassigned. Peak 1009 (8.32, 8.32, 110.11 ppm): 1 diagonal assignment: HN GLY 114 - HN GLY 114 (0.96) kept Peak 1010 (4.25, 8.32, 110.11 ppm): 24 chemical-shift based assignments, quality = 0.702, support = 0.411, residual support = 0.188: HA GLU- 64 - HN GLY 114 13.94 +/- 7.44 8.668% * 50.4682% (0.80 0.55 0.29) = 61.921% kept HA VAL 65 - HN GLY 114 13.82 +/- 6.06 7.053% * 18.2343% (0.49 0.33 0.02) = 18.202% kept HA VAL 122 - HN GLY 114 9.73 +/- 5.24 12.467% * 3.2727% (0.22 0.13 0.02) = 5.775% kept HA ALA 11 - HN GLY 114 22.99 +/- 9.77 6.169% * 2.2671% (0.99 0.02 0.02) = 1.980% kept HA ASN 76 - HN GLY 114 14.09 +/- 5.16 4.288% * 2.2874% (1.00 0.02 0.02) = 1.388% kept HA GLU- 75 - HN GLY 114 12.74 +/- 4.70 4.769% * 1.9106% (0.83 0.02 0.02) = 1.290% kept HA ASN 119 - HN GLY 114 10.46 +/- 2.10 3.613% * 2.2823% (1.00 0.02 0.02) = 1.167% kept HA GLU- 10 - HN GLY 114 23.07 +/- 9.02 5.209% * 1.3874% (0.61 0.02 0.02) = 1.023% kept HA GLU- 107 - HN GLY 114 15.18 +/- 3.85 3.054% * 2.2823% (1.00 0.02 0.02) = 0.987% kept HA LYS+ 108 - HN GLY 114 12.83 +/- 3.01 4.626% * 1.3874% (0.61 0.02 0.02) = 0.908% kept HA GLU- 56 - HN GLY 114 21.92 +/- 7.25 2.573% * 2.2671% (0.99 0.02 0.02) = 0.826% kept HA SER 85 - HN GLY 114 18.41 +/- 5.58 5.010% * 0.9404% (0.41 0.02 0.02) = 0.667% kept HA ALA 42 - HN GLY 114 18.01 +/- 6.03 4.722% * 0.9404% (0.41 0.02 0.02) = 0.628% kept HD3 PRO 59 - HN GLY 114 18.18 +/- 6.76 4.107% * 0.9404% (0.41 0.02 0.02) = 0.547% kept HA PRO 59 - HN GLY 114 18.32 +/- 7.36 1.827% * 1.9841% (0.87 0.02 0.02) = 0.513% kept HA GLU- 54 - HN GLY 114 23.41 +/- 7.26 2.560% * 1.3874% (0.61 0.02 0.02) = 0.503% kept HA GLU- 109 - HN GLY 114 11.41 +/- 2.34 5.911% * 0.4527% (0.20 0.02 0.02) = 0.379% kept HA ARG+ 84 - HN GLY 114 17.08 +/- 4.92 1.923% * 0.9404% (0.41 0.02 0.02) = 0.256% kept HB3 SER 49 - HN GLY 114 18.50 +/- 5.74 2.434% * 0.6822% (0.30 0.02 0.02) = 0.235% kept HA LEU 90 - HN GLY 114 19.82 +/- 7.24 4.040% * 0.4006% (0.17 0.02 0.02) = 0.229% kept HA SER 49 - HN GLY 114 18.41 +/- 5.73 2.016% * 0.7802% (0.34 0.02 0.02) = 0.223% kept HA PRO 52 - HN GLY 114 20.97 +/- 7.10 1.100% * 0.9404% (0.41 0.02 0.02) = 0.146% kept HA VAL 94 - HN GLY 114 19.36 +/- 5.68 1.032% * 0.8585% (0.37 0.02 0.02) = 0.125% kept HA GLU- 18 - HN GLY 114 19.27 +/- 4.57 0.828% * 0.7060% (0.31 0.02 0.02) = 0.083% Distance limit 4.83 A violated in 1 structures by 0.62 A, kept. Not enough total support, support cutoff is 0.48 Peak unassigned. Peak 1011 (4.78, 8.32, 110.11 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 0.02, residual support = 0.02: HA ASN 15 - HN GLY 114 19.99 +/- 7.59 49.785% * 76.4148% (1.00 0.02 0.02) = 76.259% kept HA LEU 23 - HN GLY 114 20.14 +/- 4.56 50.215% * 23.5852% (0.31 0.02 0.02) = 23.741% kept Distance limit 4.96 A violated in 18 structures by 10.40 A, eliminated. Peak unassigned. Peak 1012 (3.89, 8.32, 110.11 ppm): 9 chemical-shift based assignments, quality = 0.327, support = 1.16, residual support = 1.2: O HA2 GLY 114 - HN GLY 114 2.72 +/- 0.23 50.395% * 45.4121% (0.15 10.0 1.00 0.73) = 71.242% kept HD2 PRO 116 - HN GLY 114 4.26 +/- 0.86 20.142% * 38.9554% (0.80 1.0 1.65 2.73) = 24.426% kept HB2 SER 77 - HN GLY 114 16.09 +/- 5.19 9.667% * 14.1416% (0.53 1.0 0.91 0.34) = 4.256% kept HB2 SER 85 - HN GLY 114 18.57 +/- 6.20 11.945% * 0.0797% (0.14 1.0 0.02 0.02) = 0.030% HD2 PRO 86 - HN GLY 114 19.33 +/- 5.80 1.100% * 0.5106% (0.87 1.0 0.02 0.02) = 0.017% HB3 SER 77 - HN GLY 114 16.07 +/- 4.94 4.486% * 0.0908% (0.15 1.0 0.02 0.34) = 0.013% HA GLU- 45 - HN GLY 114 17.24 +/- 6.92 1.584% * 0.2008% (0.34 1.0 0.02 0.02) = 0.010% HD3 PRO 35 - HN GLY 114 20.02 +/- 4.25 0.360% * 0.4274% (0.73 1.0 0.02 0.02) = 0.005% HB3 SER 27 - HN GLY 114 20.50 +/- 5.93 0.320% * 0.1817% (0.31 1.0 0.02 0.02) = 0.002% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 1013 (4.89, 8.32, 110.11 ppm): 1 chemical-shift based assignment, quality = 0.686, support = 0.02, residual support = 0.02: HA ILE 19 - HN GLY 114 18.77 +/- 2.64 100.000% *100.0000% (0.69 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 13.27 A, eliminated. Peak unassigned. Peak 1014 (8.39, 8.40, 109.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1015 (2.66, 8.40, 109.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1016 (8.47, 8.47, 109.53 ppm): 1 diagonal assignment: * HN GLY 92 - HN GLY 92 (0.98) kept Peak 1017 (4.22, 8.47, 109.53 ppm): 11 chemical-shift based assignments, quality = 0.715, support = 0.264, residual support = 0.103: HA GLU- 18 - HN GLY 92 8.88 +/- 3.12 27.531% * 45.6070% (0.68 0.35 0.15) = 66.295% kept HA GLU- 12 - HN GLY 92 12.89 +/- 5.64 13.664% * 21.1580% (0.99 0.11 0.02) = 15.265% kept HA ASP- 82 - HN GLY 92 15.07 +/- 5.32 14.788% * 11.7270% (0.76 0.08 0.02) = 9.156% kept HA GLU- 10 - HN GLY 92 12.91 +/- 5.24 15.016% * 7.9585% (0.37 0.11 0.02) = 6.310% kept HA ALA 42 - HN GLY 92 15.65 +/- 3.70 8.054% * 2.1505% (0.56 0.02 0.02) = 0.914% kept HA GLU- 109 - HN GLY 92 23.05 +/- 6.56 3.968% * 3.1727% (0.83 0.02 0.02) = 0.665% kept HA SER 49 - HN GLY 92 20.83 +/- 3.74 2.947% * 2.4572% (0.64 0.02 0.02) = 0.382% kept HA LYS+ 108 - HN GLY 92 23.89 +/- 6.21 4.735% * 1.4256% (0.37 0.02 0.02) = 0.356% kept HB3 SER 49 - HN GLY 92 21.59 +/- 3.92 2.753% * 2.2527% (0.59 0.02 0.02) = 0.327% kept HA GLU- 54 - HN GLY 92 24.52 +/- 6.14 2.482% * 1.4256% (0.37 0.02 0.02) = 0.187% kept HA PRO 59 - HN GLY 92 22.50 +/- 3.39 4.062% * 0.6652% (0.17 0.02 0.02) = 0.143% kept Distance limit 4.06 A violated in 14 structures by 3.10 A, kept. Not enough total support, support cutoff is 0.48 Peak unassigned. Peak 1018 (3.81, 8.47, 109.53 ppm): 5 chemical-shift based assignments, quality = 0.484, support = 2.21, residual support = 8.85: * O HA2 GLY 92 - HN GLY 92 2.81 +/- 0.22 88.551% * 99.3035% (0.48 10.0 2.21 8.85) = 99.979% kept HD3 PRO 86 - HN GLY 92 12.07 +/- 3.43 6.121% * 0.1559% (0.76 1.0 0.02 0.02) = 0.011% HD3 PRO 116 - HN GLY 92 18.76 +/- 8.12 3.499% * 0.1401% (0.68 1.0 0.02 0.02) = 0.006% HD3 PRO 112 - HN GLY 92 19.15 +/- 6.01 1.151% * 0.1969% (0.96 1.0 0.02 0.02) = 0.003% HB3 SER 41 - HN GLY 92 16.33 +/- 3.29 0.677% * 0.2036% (0.99 1.0 0.02 0.02) = 0.002% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 1019 (3.96, 8.47, 109.53 ppm): 3 chemical-shift based assignments, quality = 0.339, support = 2.21, residual support = 8.85: * O HA1 GLY 92 - HN GLY 92 2.45 +/- 0.25 96.851% * 99.7479% (0.34 10.0 2.21 8.85) = 99.996% kept HA1 GLY 114 - HN GLY 92 20.22 +/- 8.09 2.052% * 0.1423% (0.48 1.0 0.02 0.02) = 0.003% HA LEU 74 - HN GLY 92 16.05 +/- 6.22 1.097% * 0.1097% (0.37 1.0 0.02 0.02) = 0.001% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 1020 (7.80, 8.47, 109.53 ppm): 5 chemical-shift based assignments, quality = 0.993, support = 2.73, residual support = 15.8: * T HN ALA 93 - HN GLY 92 2.35 +/- 0.31 95.831% * 99.7691% (0.99 10.00 2.73 15.82) = 99.997% kept HN VAL 87 - HN GLY 92 10.79 +/- 2.72 2.856% * 0.0687% (0.68 1.00 0.02 0.02) = 0.002% HN THR 46 - HN GLY 92 16.82 +/- 4.16 0.903% * 0.0647% (0.64 1.00 0.02 0.02) = 0.001% HN LYS+ 55 - HN GLY 92 23.76 +/- 4.92 0.181% * 0.0801% (0.80 1.00 0.02 0.02) = 0.000% HN LYS+ 63 - HN GLY 92 21.22 +/- 4.77 0.230% * 0.0175% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 1021 (1.36, 8.47, 109.53 ppm): 8 chemical-shift based assignments, quality = 0.945, support = 0.762, residual support = 0.332: HB3 LEU 17 - HN GLY 92 8.83 +/- 3.85 25.645% * 43.5024% (0.99 0.89 0.52) = 53.800% kept QB ALA 11 - HN GLY 92 10.94 +/- 5.09 21.605% * 29.3616% (0.86 0.69 0.15) = 30.592% kept HG3 LYS+ 81 - HN GLY 92 16.75 +/- 6.49 12.569% * 24.1256% (0.99 0.49 0.02) = 14.623% kept QG2 THR 39 - HN GLY 92 10.50 +/- 2.66 18.663% * 0.3694% (0.37 0.02 0.02) = 0.332% kept HG2 LYS+ 78 - HN GLY 92 16.44 +/- 5.60 10.479% * 0.5572% (0.56 0.02 0.02) = 0.282% kept HB3 LYS+ 20 - HN GLY 92 13.01 +/- 3.08 5.941% * 0.8827% (0.89 0.02 0.02) = 0.253% kept HG3 ARG+ 22 - HN GLY 92 18.69 +/- 2.45 1.762% * 0.9820% (0.99 0.02 0.02) = 0.083% HG13 ILE 68 - HN GLY 92 19.40 +/- 6.49 3.336% * 0.2191% (0.22 0.02 0.02) = 0.035% Reference assignment not found: QB ALA 91 - HN GLY 92 Distance limit 4.85 A violated in 5 structures by 1.08 A, kept. Peak 1022 (8.29, 8.47, 109.53 ppm): 6 chemical-shift based assignments, quality = 0.915, support = 1.33, residual support = 1.32: * HN ALA 91 - HN GLY 92 2.57 +/- 0.83 82.847% * 89.2139% (0.92 1.34 1.33) = 99.257% kept HN ASN 89 - HN GLY 92 7.24 +/- 1.19 6.557% * 6.1165% (0.56 0.15 0.02) = 0.539% kept HN GLN 16 - HN GLY 92 10.22 +/- 3.85 5.136% * 2.5192% (0.15 0.23 0.02) = 0.174% kept HN ASN 76 - HN GLY 92 14.97 +/- 6.07 3.663% * 0.2229% (0.15 0.02 0.02) = 0.011% HN VAL 99 - HN GLY 92 17.28 +/- 2.78 1.307% * 0.5939% (0.41 0.02 0.02) = 0.010% HN ASP- 28 - HN GLY 92 18.68 +/- 3.72 0.489% * 1.3336% (0.92 0.02 0.02) = 0.009% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 1023 (4.78, 8.47, 109.53 ppm): 2 chemical-shift based assignments, quality = 0.938, support = 0.02, residual support = 0.02: HA ASN 15 - HN GLY 92 10.26 +/- 3.85 78.143% * 79.8991% (0.99 0.02 0.02) = 93.426% kept HA LEU 23 - HN GLY 92 20.30 +/- 2.87 21.857% * 20.1009% (0.25 0.02 0.02) = 6.574% kept Distance limit 5.50 A violated in 15 structures by 4.57 A, eliminated. Peak unassigned. Peak 1024 (8.16, 8.17, 109.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1025 (4.69, 8.17, 109.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1026 (7.58, 8.17, 109.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1027 (8.12, 8.12, 108.56 ppm): 1 diagonal assignment: * HN GLY 26 - HN GLY 26 (0.94) kept Peak 1028 (4.35, 8.12, 108.56 ppm): 6 chemical-shift based assignments, quality = 0.789, support = 2.74, residual support = 14.8: * O HA2 GLY 26 - HN GLY 26 2.59 +/- 0.24 76.108% * 94.4222% (0.80 10.0 2.74 14.90) = 98.575% kept HA SER 27 - HN GLY 26 4.51 +/- 0.57 19.333% * 5.3591% (0.28 1.0 3.27 6.72) = 1.421% kept HA LYS+ 60 - HN GLY 26 15.90 +/- 3.38 2.719% * 0.0485% (0.41 1.0 0.02 0.02) = 0.002% HA TRP 51 - HN GLY 26 11.27 +/- 1.61 1.201% * 0.0529% (0.45 1.0 0.02 0.02) = 0.001% HB THR 61 - HN GLY 26 16.00 +/- 3.09 0.505% * 0.0810% (0.68 1.0 0.02 0.02) = 0.001% HA ALA 37 - HN GLY 26 22.86 +/- 2.74 0.134% * 0.0364% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 1029 (3.52, 8.12, 108.56 ppm): 3 chemical-shift based assignments, quality = 0.76, support = 2.74, residual support = 14.9: O HA1 GLY 26 - HN GLY 26 2.83 +/- 0.12 98.076% * 99.8651% (0.76 10.0 2.74 14.90) = 99.999% kept HA LYS+ 44 - HN GLY 26 15.81 +/- 2.11 0.758% * 0.1172% (0.89 1.0 0.02 0.02) = 0.001% HA1 GLY 30 - HN GLY 26 12.58 +/- 0.82 1.166% * 0.0177% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 1030 (7.60, 8.12, 108.56 ppm): 4 chemical-shift based assignments, quality = 0.918, support = 4.82, residual support = 12.8: * T HN ASP- 25 - HN GLY 26 2.55 +/- 0.39 97.565% * 99.3499% (0.92 10.00 4.82 12.76) = 99.996% kept T HN LYS+ 78 - HN GLY 26 19.88 +/- 6.71 0.518% * 0.5239% (0.48 10.00 0.02 0.02) = 0.003% HD21 ASN 57 - HN GLY 26 14.28 +/- 4.78 1.754% * 0.0566% (0.52 1.00 0.02 0.02) = 0.001% HD21 ASN 15 - HN GLY 26 23.05 +/- 2.21 0.163% * 0.0696% (0.64 1.00 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 1031 (7.99, 8.12, 108.56 ppm): 4 chemical-shift based assignments, quality = 0.276, support = 2.61, residual support = 6.72: * HN SER 27 - HN GLY 26 3.02 +/- 0.83 94.252% * 94.9053% (0.28 2.61 6.72) = 99.929% kept HN LYS+ 111 - HN GLY 26 19.56 +/- 6.98 4.359% * 0.7264% (0.28 0.02 0.02) = 0.035% HN LEU 43 - HN GLY 26 16.91 +/- 2.26 0.990% * 2.4713% (0.94 0.02 0.02) = 0.027% HN MET 126 - HN GLY 26 28.34 +/- 6.78 0.399% * 1.8970% (0.72 0.02 0.02) = 0.008% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 1032 (4.58, 8.12, 108.56 ppm): 4 chemical-shift based assignments, quality = 0.446, support = 3.12, residual support = 12.8: * O HA ASP- 25 - HN GLY 26 3.16 +/- 0.17 92.809% * 99.5318% (0.45 10.0 3.12 12.76) = 99.991% kept HA LYS+ 78 - HN GLY 26 20.71 +/- 7.46 2.132% * 0.1854% (0.83 1.0 0.02 0.02) = 0.004% HA LYS+ 55 - HN GLY 26 12.87 +/- 4.25 4.458% * 0.0685% (0.31 1.0 0.02 0.02) = 0.003% HA LYS+ 72 - HN GLY 26 22.12 +/- 5.58 0.601% * 0.2143% (0.96 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1033 (1.57, 8.12, 108.56 ppm): 10 chemical-shift based assignments, quality = 0.563, support = 2.2, residual support = 3.8: QG2 THR 24 - HN GLY 26 4.29 +/- 0.44 65.925% * 89.3050% (0.56 2.21 3.83) = 99.331% kept HG12 ILE 29 - HN GLY 26 8.85 +/- 1.64 10.956% * 1.2362% (0.86 0.02 0.02) = 0.229% kept HG13 ILE 29 - HN GLY 26 8.75 +/- 1.65 10.388% * 0.9790% (0.68 0.02 0.02) = 0.172% kept HD3 LYS+ 60 - HN GLY 26 15.91 +/- 4.14 3.100% * 1.4220% (0.99 0.02 0.02) = 0.074% HD3 LYS+ 81 - HN GLY 26 22.81 +/- 7.61 2.351% * 1.4220% (0.99 0.02 0.02) = 0.056% QB ALA 42 - HN GLY 26 15.40 +/- 2.38 1.935% * 1.2362% (0.86 0.02 0.02) = 0.040% HG LEU 17 - HN GLY 26 18.17 +/- 4.11 1.538% * 1.3969% (0.98 0.02 0.02) = 0.036% HB ILE 19 - HN GLY 26 16.22 +/- 0.93 1.365% * 1.3754% (0.96 0.02 0.02) = 0.032% HB3 LEU 90 - HN GLY 26 22.57 +/- 4.47 0.859% * 1.1412% (0.80 0.02 0.02) = 0.017% HB3 LYS+ 32 - HN GLY 26 16.79 +/- 1.87 1.581% * 0.4861% (0.34 0.02 0.02) = 0.013% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1034 (4.08, 8.12, 108.56 ppm): 7 chemical-shift based assignments, quality = 0.563, support = 1.73, residual support = 3.82: HA THR 24 - HN GLY 26 3.61 +/- 0.56 79.232% * 94.6494% (0.56 1.74 3.83) = 99.705% kept HB2 SER 49 - HN GLY 26 12.86 +/- 3.37 7.372% * 1.3221% (0.68 0.02 0.02) = 0.130% kept HB3 SER 49 - HN GLY 26 12.47 +/- 3.71 8.903% * 1.0897% (0.56 0.02 0.02) = 0.129% kept HA LYS+ 63 - HN GLY 26 18.62 +/- 2.89 1.537% * 0.4799% (0.25 0.02 0.02) = 0.010% HA ALA 70 - HN GLY 26 23.41 +/- 7.74 1.708% * 0.4285% (0.22 0.02 0.02) = 0.010% HA VAL 125 - HN GLY 26 27.06 +/- 6.56 0.615% * 1.1674% (0.60 0.02 0.02) = 0.010% HB THR 38 - HN GLY 26 20.48 +/- 2.52 0.634% * 0.8629% (0.45 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1035 (7.43, 7.43, 108.50 ppm): 1 diagonal assignment: * HN THR 61 - HN THR 61 (0.96) kept Peak 1036 (8.82, 7.43, 108.50 ppm): 3 chemical-shift based assignments, quality = 0.834, support = 4.42, residual support = 18.5: * T HN LYS+ 60 - HN THR 61 2.86 +/- 0.60 95.078% * 96.3911% (0.83 10.00 4.43 18.52) = 99.836% kept HN ASN 57 - HN THR 61 9.27 +/- 1.54 4.289% * 3.4958% (1.00 1.00 0.61 0.02) = 0.163% kept HN LYS+ 32 - HN THR 61 17.16 +/- 2.56 0.633% * 0.1131% (0.98 1.00 0.02 0.02) = 0.001% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 1037 (1.84, 7.43, 108.50 ppm): 11 chemical-shift based assignments, quality = 0.776, support = 3.92, residual support = 13.6: HB3 LYS+ 60 - HN THR 61 3.25 +/- 1.10 46.395% * 53.1015% (0.73 4.53 18.52) = 72.540% kept HB2 PRO 59 - HN THR 61 5.10 +/- 0.80 22.398% * 37.3087% (0.92 2.51 0.66) = 24.604% kept HB2 LYS+ 66 - HN THR 61 10.33 +/- 3.56 13.651% * 5.4562% (0.98 0.35 0.02) = 2.193% kept HG2 PRO 112 - HN THR 61 13.63 +/- 5.76 6.979% * 1.7927% (0.16 0.71 0.25) = 0.368% kept HD3 LYS+ 117 - HN THR 61 19.24 +/- 7.42 6.418% * 1.4621% (0.49 0.19 0.02) = 0.276% kept HB3 LYS+ 72 - HN THR 61 17.51 +/- 5.16 0.994% * 0.2216% (0.69 0.02 0.02) = 0.006% HB2 PRO 104 - HN THR 61 16.96 +/- 4.18 0.479% * 0.2087% (0.65 0.02 0.02) = 0.003% HG3 LYS+ 108 - HN THR 61 18.10 +/- 4.22 0.688% * 0.1446% (0.45 0.02 0.02) = 0.003% HD3 LYS+ 72 - HN THR 61 18.18 +/- 5.48 0.746% * 0.0996% (0.31 0.02 0.02) = 0.002% HB VAL 94 - HN THR 61 20.55 +/- 3.97 0.542% * 0.1326% (0.41 0.02 0.02) = 0.002% HB2 GLU- 109 - HN THR 61 18.21 +/- 4.96 0.709% * 0.0718% (0.22 0.02 0.02) = 0.001% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 1038 (1.10, 7.43, 108.50 ppm): 5 chemical-shift based assignments, quality = 0.607, support = 4.13, residual support = 26.6: * QG2 THR 61 - HN THR 61 2.93 +/- 0.65 83.771% * 89.4047% (0.61 4.16 26.85) = 99.211% kept QG2 THR 79 - HN THR 61 15.30 +/- 5.07 5.177% * 8.3650% (0.99 0.24 0.02) = 0.574% kept HD3 LYS+ 111 - HN THR 61 16.75 +/- 6.41 8.272% * 1.9023% (0.22 0.24 0.02) = 0.208% kept QG2 THR 95 - HN THR 61 15.92 +/- 2.87 1.657% * 0.2187% (0.31 0.02 0.02) = 0.005% HG3 LYS+ 32 - HN THR 61 16.67 +/- 3.33 1.122% * 0.1093% (0.15 0.02 0.02) = 0.002% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 1039 (2.02, 7.43, 108.50 ppm): 16 chemical-shift based assignments, quality = 0.524, support = 0.889, residual support = 1.06: HG3 GLU- 64 - HN THR 61 6.59 +/- 2.61 25.437% * 15.8476% (0.16 1.61 2.51) = 38.475% kept HG2 PRO 112 - HN THR 61 13.63 +/- 5.76 8.203% * 25.8484% (0.60 0.71 0.25) = 20.237% kept HG3 PRO 112 - HN THR 61 13.84 +/- 5.87 8.351% * 21.9040% (0.80 0.45 0.25) = 17.459% kept HG2 PRO 116 - HN THR 61 17.27 +/- 7.44 8.954% * 14.8610% (0.98 0.25 0.02) = 12.701% kept HB3 GLU- 45 - HN THR 61 9.94 +/- 2.71 12.850% * 4.3494% (0.83 0.09 0.02) = 5.334% kept HB3 GLU- 75 - HN THR 61 14.78 +/- 4.92 4.131% * 7.9617% (0.42 0.31 0.02) = 3.139% kept HB3 GLU- 54 - HN THR 61 14.80 +/- 3.03 4.067% * 1.0596% (0.87 0.02 0.02) = 0.411% kept HG2 PRO 86 - HN THR 61 21.00 +/- 6.10 4.779% * 0.7902% (0.65 0.02 0.02) = 0.360% kept HB3 PRO 31 - HN THR 61 17.74 +/- 3.46 2.901% * 1.1974% (0.98 0.02 0.02) = 0.332% kept HB3 GLU- 107 - HN THR 61 19.01 +/- 4.40 2.847% * 1.2108% (0.99 0.02 0.02) = 0.329% kept HB2 HIS+ 14 - HN THR 61 23.35 +/- 5.30 3.426% * 0.8871% (0.73 0.02 0.02) = 0.290% kept HB3 LYS+ 110 - HN THR 61 17.74 +/- 5.64 4.481% * 0.6427% (0.53 0.02 0.02) = 0.275% kept HB2 GLU- 18 - HN THR 61 18.41 +/- 3.46 2.327% * 1.0204% (0.83 0.02 0.02) = 0.227% kept HB3 MET 118 - HN THR 61 18.92 +/- 6.83 2.205% * 0.8871% (0.73 0.02 0.02) = 0.187% kept HG3 PRO 86 - HN THR 61 20.99 +/- 6.12 4.196% * 0.3770% (0.31 0.02 0.02) = 0.151% kept HB3 GLU- 10 - HN THR 61 24.80 +/- 5.70 0.843% * 1.1556% (0.94 0.02 0.02) = 0.093% Distance limit 5.28 A violated in 6 structures by 0.90 A, kept. Peak 1040 (4.33, 7.43, 108.50 ppm): 2 chemical-shift based assignments, quality = 0.554, support = 0.02, residual support = 0.02: HA ILE 29 - HN THR 61 13.77 +/- 2.95 73.305% * 41.4730% (0.49 0.02 0.02) = 66.054% kept HA ALA 93 - HN THR 61 21.59 +/- 3.57 26.695% * 58.5270% (0.69 0.02 0.02) = 33.946% kept Reference assignment not found: HB THR 61 - HN THR 61 Distance limit 5.22 A violated in 20 structures by 8.19 A, eliminated. Peak unassigned. Peak 1041 (4.68, 7.43, 108.50 ppm): 7 chemical-shift based assignments, quality = 0.249, support = 3.53, residual support = 26.8: * O HA THR 61 - HN THR 61 2.91 +/- 0.04 89.978% * 98.8052% (0.25 10.0 3.53 26.85) = 99.981% kept HA VAL 99 - HN THR 61 13.27 +/- 3.70 3.928% * 0.1487% (0.37 1.0 0.02 0.02) = 0.007% HA GLN 16 - HN THR 61 20.65 +/- 6.06 1.598% * 0.2085% (0.53 1.0 0.02 0.02) = 0.004% HA ASN 89 - HN THR 61 22.12 +/- 5.32 0.778% * 0.3748% (0.94 1.0 0.02 0.02) = 0.003% HA TYR 83 - HN THR 61 17.27 +/- 4.15 0.802% * 0.3028% (0.76 1.0 0.02 0.02) = 0.003% HA LYS+ 120 - HN THR 61 17.14 +/- 5.70 2.012% * 0.0988% (0.25 1.0 0.02 0.02) = 0.002% HA THR 39 - HN THR 61 15.20 +/- 2.68 0.904% * 0.0611% (0.15 1.0 0.02 0.02) = 0.001% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 1042 (2.29, 7.43, 108.50 ppm): 12 chemical-shift based assignments, quality = 0.541, support = 1.36, residual support = 1.05: HA1 GLY 58 - HN THR 61 6.90 +/- 1.20 21.501% * 30.4413% (0.52 1.65 0.87) = 45.028% kept HG2 GLU- 64 - HN THR 61 7.32 +/- 2.63 22.523% * 15.6470% (0.26 1.70 2.51) = 24.245% kept HG2 PRO 112 - HN THR 61 13.63 +/- 5.76 8.604% * 23.4420% (0.93 0.71 0.25) = 13.877% kept HB3 PRO 116 - HN THR 61 17.29 +/- 7.75 11.460% * 11.1549% (0.92 0.34 0.02) = 8.794% kept HB3 PRO 112 - HN THR 61 14.23 +/- 6.30 6.616% * 15.0509% (0.40 1.06 0.25) = 6.851% kept HB3 LYS+ 117 - HN THR 61 18.95 +/- 7.39 4.284% * 1.6469% (0.25 0.19 0.02) = 0.485% kept HB2 LYS+ 44 - HN THR 61 10.36 +/- 2.88 10.231% * 0.5679% (0.80 0.02 0.02) = 0.400% kept HB2 PRO 86 - HN THR 61 22.27 +/- 6.00 2.505% * 0.7076% (1.00 0.02 0.02) = 0.122% kept HB3 PRO 86 - HN THR 61 21.73 +/- 6.12 2.797% * 0.3180% (0.45 0.02 0.02) = 0.061% HB VAL 80 - HN THR 61 16.47 +/- 6.14 5.330% * 0.1403% (0.20 0.02 0.02) = 0.051% HB3 PRO 35 - HN THR 61 20.93 +/- 3.07 0.962% * 0.7064% (0.99 0.02 0.02) = 0.047% HG3 GLU- 75 - HN THR 61 15.56 +/- 4.85 3.187% * 0.1768% (0.25 0.02 0.02) = 0.039% Distance limit 5.50 A violated in 1 structures by 0.45 A, kept. Peak 1043 (1.45, 7.43, 108.50 ppm): 11 chemical-shift based assignments, quality = 0.986, support = 3.34, residual support = 16.2: HG3 LYS+ 60 - HN THR 61 3.70 +/- 1.01 41.133% * 54.1462% (1.00 3.76 18.52) = 82.363% kept HG2 PRO 59 - HN THR 61 6.41 +/- 0.86 10.099% * 23.1185% (1.00 1.61 0.66) = 8.634% kept HG13 ILE 48 - HN THR 61 6.97 +/- 2.80 13.350% * 15.8625% (0.94 1.17 11.04) = 7.831% kept HG3 LYS+ 113 - HN THR 61 15.90 +/- 8.65 4.326% * 5.4098% (0.34 1.10 0.02) = 0.865% kept HD3 LYS+ 113 - HN THR 61 16.19 +/- 9.42 6.440% * 0.8649% (0.25 0.24 0.02) = 0.206% kept HB3 LEU 67 - HN THR 61 13.27 +/- 4.40 6.989% * 0.1976% (0.69 0.02 0.02) = 0.051% HG3 LYS+ 55 - HN THR 61 11.03 +/- 3.64 8.513% * 0.0800% (0.28 0.02 0.02) = 0.025% HG LEU 90 - HN THR 61 21.48 +/- 5.66 1.637% * 0.1629% (0.57 0.02 0.02) = 0.010% HB3 LYS+ 44 - HN THR 61 10.48 +/- 3.21 3.856% * 0.0569% (0.20 0.02 0.02) = 0.008% QG2 THR 38 - HN THR 61 13.96 +/- 2.79 2.244% * 0.0504% (0.17 0.02 0.02) = 0.004% QB ALA 70 - HN THR 61 17.34 +/- 4.13 1.413% * 0.0504% (0.17 0.02 0.02) = 0.003% Reference assignment not found: HB3 LYS+ 60 - HN THR 61 Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 1044 (0.37, 7.43, 108.50 ppm): 2 chemical-shift based assignments, quality = 0.249, support = 3.13, residual support = 11.0: * QD1 ILE 48 - HN THR 61 4.76 +/- 2.50 65.397% * 77.2640% (0.25 3.46 11.04) = 86.527% kept HG12 ILE 48 - HN THR 61 6.39 +/- 3.16 34.603% * 22.7360% (0.25 1.02 11.04) = 13.473% kept Distance limit 5.30 A violated in 1 structures by 0.49 A, kept. Peak 1045 (8.25, 8.25, 108.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1046 (4.27, 8.25, 108.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1047 (4.82, 8.25, 108.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1048 (3.90, 8.25, 108.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1049 (6.81, 8.25, 108.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1050 (9.03, 9.03, 108.30 ppm): 1 diagonal assignment: * HN THR 79 - HN THR 79 (0.92) kept Peak 1051 (4.55, 9.03, 108.30 ppm): 5 chemical-shift based assignments, quality = 0.308, support = 3.99, residual support = 31.7: O HA LYS+ 78 - HN THR 79 3.37 +/- 0.39 85.922% * 99.1338% (0.31 10.0 3.99 31.66) = 99.968% kept HA ALA 103 - HN THR 79 20.66 +/- 7.52 5.277% * 0.2332% (0.73 1.0 0.02 0.02) = 0.014% HA LEU 17 - HN THR 79 14.49 +/- 4.69 2.418% * 0.3212% (1.00 1.0 0.02 0.02) = 0.009% HA LYS+ 55 - HN THR 79 19.87 +/- 6.90 1.817% * 0.2683% (0.83 1.0 0.02 0.02) = 0.006% HB THR 46 - HN THR 79 15.87 +/- 5.23 4.566% * 0.0435% (0.14 1.0 0.02 0.02) = 0.002% Reference assignment not found: HA THR 79 - HN THR 79 Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 1052 (2.14, 9.03, 108.30 ppm): 13 chemical-shift based assignments, quality = 0.894, support = 4.41, residual support = 31.6: * HB3 LYS+ 78 - HN THR 79 3.52 +/- 0.48 65.239% * 96.3254% (0.90 4.42 31.66) = 99.807% kept HB3 GLU- 75 - HN THR 79 7.98 +/- 2.07 12.160% * 0.3527% (0.73 0.02 0.02) = 0.068% HG3 GLU- 64 - HN THR 79 16.05 +/- 5.82 3.720% * 0.4823% (0.99 0.02 0.02) = 0.028% HG2 GLU- 64 - HN THR 79 16.20 +/- 5.71 3.900% * 0.3682% (0.76 0.02 0.02) = 0.023% HB2 ASP- 28 - HN THR 79 17.88 +/- 4.87 2.439% * 0.4594% (0.94 0.02 0.02) = 0.018% HG2 PRO 112 - HN THR 79 14.28 +/- 4.48 2.357% * 0.4480% (0.92 0.02 0.02) = 0.017% HG2 GLU- 45 - HN THR 79 16.56 +/- 4.60 2.766% * 0.3336% (0.69 0.02 0.02) = 0.015% HB VAL 47 - HN THR 79 16.17 +/- 4.53 1.546% * 0.3712% (0.76 0.02 0.02) = 0.009% HA1 GLY 58 - HN THR 79 16.84 +/- 6.22 2.072% * 0.1237% (0.25 0.02 0.02) = 0.004% HB3 PRO 35 - HN THR 79 17.89 +/- 4.79 1.069% * 0.2281% (0.47 0.02 0.02) = 0.004% HB VAL 105 - HN THR 79 22.01 +/- 6.72 0.938% * 0.2364% (0.49 0.02 0.02) = 0.004% HB VAL 87 - HN THR 79 14.95 +/- 2.44 1.160% * 0.1211% (0.25 0.02 0.02) = 0.002% HG2 PRO 104 - HN THR 79 21.18 +/- 5.48 0.633% * 0.1499% (0.31 0.02 0.02) = 0.002% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 1053 (2.36, 9.03, 108.30 ppm): 6 chemical-shift based assignments, quality = 0.249, support = 4.73, residual support = 31.6: * HB2 LYS+ 78 - HN THR 79 2.74 +/- 0.69 91.925% * 93.8216% (0.25 4.74 31.66) = 99.885% kept HG2 PRO 112 - HN THR 79 14.28 +/- 4.48 3.551% * 1.2493% (0.79 0.02 0.02) = 0.051% HB3 PRO 35 - HN THR 79 17.89 +/- 4.79 1.075% * 1.4753% (0.93 0.02 0.02) = 0.018% HA1 GLY 58 - HN THR 79 16.84 +/- 6.22 1.514% * 1.0325% (0.65 0.02 0.02) = 0.018% HG3 GLU- 50 - HN THR 79 18.60 +/- 4.97 0.981% * 1.5853% (1.00 0.02 0.02) = 0.018% HB3 GLU- 50 - HN THR 79 18.08 +/- 4.93 0.953% * 0.8359% (0.53 0.02 0.02) = 0.009% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 1054 (1.62, 9.03, 108.30 ppm): 9 chemical-shift based assignments, quality = 0.989, support = 4.11, residual support = 31.6: * HG3 LYS+ 78 - HN THR 79 2.08 +/- 0.85 83.831% * 94.2255% (0.99 4.12 31.66) = 99.725% kept HG LEU 43 - HN THR 79 14.04 +/- 4.72 5.095% * 3.5246% (0.83 0.18 0.02) = 0.227% kept HB VAL 122 - HN THR 79 10.90 +/- 3.71 3.572% * 0.3854% (0.83 0.02 0.02) = 0.017% HB ILE 68 - HN THR 79 12.96 +/- 2.27 1.683% * 0.3854% (0.83 0.02 0.02) = 0.008% HG12 ILE 101 - HN THR 79 16.76 +/- 5.97 1.551% * 0.3695% (0.80 0.02 0.02) = 0.007% HD3 LYS+ 32 - HN THR 79 15.61 +/- 4.48 1.531% * 0.2799% (0.61 0.02 0.02) = 0.005% HG LEU 23 - HN THR 79 17.50 +/- 5.63 1.256% * 0.3351% (0.73 0.02 0.02) = 0.005% HG2 LYS+ 110 - HN THR 79 19.88 +/- 5.18 0.667% * 0.4138% (0.90 0.02 0.02) = 0.003% HB3 LYS+ 32 - HN THR 79 15.83 +/- 4.53 0.815% * 0.0808% (0.17 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1055 (7.53, 9.03, 108.30 ppm): 1 chemical-shift based assignment, quality = 0.964, support = 2.45, residual support = 11.1: * T HN ASP- 82 - HN THR 79 3.38 +/- 0.61 100.000% *100.0000% (0.96 10.00 2.45 11.06) = 100.000% kept Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 1056 (1.10, 9.03, 108.30 ppm): 3 chemical-shift based assignments, quality = 0.99, support = 4.55, residual support = 21.6: * QG2 THR 79 - HN THR 79 2.83 +/- 0.57 84.696% * 99.6044% (0.99 4.56 21.62) = 99.964% kept QG2 THR 61 - HN THR 79 14.88 +/- 4.36 13.231% * 0.1978% (0.45 0.02 0.02) = 0.031% QG2 THR 95 - HN THR 79 13.66 +/- 2.94 2.074% * 0.1978% (0.45 0.02 0.02) = 0.005% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 1057 (1.36, 9.03, 108.30 ppm): 8 chemical-shift based assignments, quality = 0.724, support = 5.28, residual support = 29.7: * HG2 LYS+ 78 - HN THR 79 3.08 +/- 0.71 64.893% * 67.3603% (0.73 5.64 31.66) = 91.065% kept QG2 THR 39 - HN THR 79 10.56 +/- 5.63 12.692% * 18.8934% (0.53 2.18 10.22) = 4.995% kept HG3 LYS+ 81 - HN THR 79 6.11 +/- 1.04 15.160% * 12.3570% (0.94 0.79 8.55) = 3.903% kept HB3 LEU 17 - HN THR 79 14.21 +/- 4.70 1.696% * 0.3260% (0.99 0.02 0.02) = 0.012% HB3 LYS+ 20 - HN THR 79 15.45 +/- 3.87 1.380% * 0.3224% (0.98 0.02 0.27) = 0.009% HG3 ARG+ 22 - HN THR 79 18.67 +/- 4.90 1.071% * 0.3112% (0.94 0.02 0.02) = 0.007% HG13 ILE 68 - HN THR 79 12.85 +/- 2.63 2.522% * 0.1122% (0.34 0.02 0.02) = 0.006% QB ALA 11 - HN THR 79 17.67 +/- 3.88 0.587% * 0.3175% (0.96 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1058 (8.32, 8.33, 108.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1059 (3.92, 8.33, 108.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1060 (8.23, 8.24, 106.55 ppm): 1 diagonal assignment: * HN GLY 58 - HN GLY 58 (0.95) kept Peak 1061 (2.21, 8.24, 106.55 ppm): 19 chemical-shift based assignments, quality = 0.367, support = 2.95, residual support = 13.3: * O HA1 GLY 58 - HN GLY 58 2.53 +/- 0.22 65.860% * 79.1938% (0.36 10.0 2.99 13.64) = 97.056% kept HB2 GLU- 50 - HN GLY 58 7.20 +/- 3.29 8.913% * 15.3472% (0.79 1.0 1.75 2.70) = 2.546% kept HB3 GLU- 75 - HN GLY 58 15.68 +/- 6.38 5.913% * 2.3212% (0.14 1.0 1.51 0.96) = 0.255% kept HG3 GLU- 56 - HN GLY 58 6.67 +/- 1.28 5.921% * 0.9899% (0.13 1.0 0.67 1.15) = 0.109% kept HG2 GLU- 64 - HN GLY 58 11.51 +/- 3.46 2.111% * 0.2091% (0.94 1.0 0.02 0.02) = 0.008% HG3 GLU- 64 - HN GLY 58 10.90 +/- 3.18 1.970% * 0.1487% (0.67 1.0 0.02 0.02) = 0.005% HB3 PRO 52 - HN GLY 58 8.43 +/- 1.58 2.558% * 0.0984% (0.44 1.0 0.02 0.02) = 0.005% HG2 PRO 112 - HN GLY 58 16.23 +/- 5.21 1.030% * 0.2190% (0.99 1.0 0.02 0.02) = 0.004% HG3 GLN 102 - HN GLY 58 13.25 +/- 3.66 1.472% * 0.1331% (0.60 1.0 0.02 0.02) = 0.004% HG3 MET 97 - HN GLY 58 16.61 +/- 3.18 0.383% * 0.1968% (0.89 1.0 0.02 0.02) = 0.001% HB VAL 99 - HN GLY 58 12.63 +/- 3.38 1.456% * 0.0488% (0.22 1.0 0.02 0.02) = 0.001% HG3 GLN 16 - HN GLY 58 21.31 +/- 4.89 0.294% * 0.2151% (0.97 1.0 0.02 0.02) = 0.001% HB3 PRO 35 - HN GLY 58 21.51 +/- 4.10 0.215% * 0.1686% (0.76 1.0 0.02 0.02) = 0.001% HG3 MET 126 - HN GLY 58 27.46 +/- 6.47 0.161% * 0.2117% (0.95 1.0 0.02 0.02) = 0.001% HB3 PRO 104 - HN GLY 58 17.35 +/- 4.20 0.728% * 0.0434% (0.20 1.0 0.02 0.02) = 0.001% HG3 GLU- 18 - HN GLY 58 19.09 +/- 2.39 0.198% * 0.1593% (0.72 1.0 0.02 0.02) = 0.001% HG3 GLU- 109 - HN GLY 58 20.71 +/- 4.74 0.229% * 0.1068% (0.48 1.0 0.02 0.02) = 0.000% HG2 MET 126 - HN GLY 58 27.87 +/- 6.60 0.148% * 0.1507% (0.68 1.0 0.02 0.02) = 0.000% HG2 GLN 16 - HN GLY 58 21.38 +/- 5.34 0.441% * 0.0384% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 1062 (2.78, 8.24, 106.55 ppm): 6 chemical-shift based assignments, quality = 0.769, support = 2.64, residual support = 13.6: O HA1 GLY 58 - HN GLY 58 2.53 +/- 0.22 52.267% * 73.9761% (0.88 10.0 2.99 13.64) = 76.585% kept O HA2 GLY 58 - HN GLY 58 2.66 +/- 0.26 45.673% * 25.8799% (0.41 10.0 1.51 13.64) = 23.413% kept HE3 LYS+ 32 - HN GLY 58 16.32 +/- 4.32 1.258% * 0.0312% (0.37 1.0 0.02 0.02) = 0.001% HB2 ASN 119 - HN GLY 58 19.05 +/- 6.97 0.403% * 0.0831% (0.99 1.0 0.02 0.02) = 0.001% HE3 LYS+ 111 - HN GLY 58 19.65 +/- 6.16 0.289% * 0.0185% (0.22 1.0 0.02 0.02) = 0.000% HB3 ASN 89 - HN GLY 58 23.25 +/- 4.94 0.110% * 0.0112% (0.13 1.0 0.02 0.02) = 0.000% Reference assignment not found: HB3 ASN 57 - HN GLY 58 Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 1063 (4.38, 8.24, 106.55 ppm): 13 chemical-shift based assignments, quality = 0.484, support = 2.25, residual support = 13.4: * O HA ASN 57 - HN GLY 58 3.03 +/- 0.52 67.678% * 93.9724% (0.48 10.0 2.26 13.46) = 99.267% kept HA TRP 51 - HN GLY 58 7.30 +/- 1.93 10.643% * 3.2609% (0.91 1.0 0.37 7.00) = 0.542% kept HA LYS+ 60 - HN GLY 58 7.64 +/- 1.12 6.632% * 1.5549% (0.94 1.0 0.17 0.78) = 0.161% kept HA SER 27 - HN GLY 58 13.53 +/- 4.00 3.508% * 0.1926% (0.99 1.0 0.02 0.02) = 0.011% HB THR 61 - HN GLY 58 8.75 +/- 1.61 4.664% * 0.1402% (0.72 1.0 0.02 0.87) = 0.010% HA2 GLY 26 - HN GLY 58 11.62 +/- 3.40 2.766% * 0.1171% (0.60 1.0 0.02 0.02) = 0.005% HA PRO 104 - HN GLY 58 17.24 +/- 4.06 1.309% * 0.0659% (0.34 1.0 0.02 0.02) = 0.001% HA ALA 37 - HN GLY 58 20.49 +/- 3.07 0.274% * 0.1914% (0.98 1.0 0.02 0.02) = 0.001% HA PRO 112 - HN GLY 58 18.19 +/- 5.54 0.913% * 0.0382% (0.20 1.0 0.02 0.02) = 0.001% HA ALA 91 - HN GLY 58 24.00 +/- 3.28 0.183% * 0.1826% (0.94 1.0 0.02 0.02) = 0.001% HA SER 88 - HN GLY 58 23.14 +/- 3.61 0.198% * 0.1675% (0.86 1.0 0.02 0.02) = 0.001% HA PRO 116 - HN GLY 58 20.25 +/- 6.95 0.918% * 0.0298% (0.15 1.0 0.02 0.02) = 0.000% HA THR 95 - HN GLY 58 20.02 +/- 1.88 0.316% * 0.0866% (0.44 1.0 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 1064 (8.81, 8.24, 106.55 ppm): 4 chemical-shift based assignments, quality = 0.911, support = 2.62, residual support = 13.4: * T HN ASN 57 - HN GLY 58 2.67 +/- 0.81 79.264% * 96.9554% (0.91 10.00 2.63 13.46) = 99.355% kept HN LYS+ 60 - HN GLY 58 6.20 +/- 1.20 16.948% * 2.9306% (0.60 1.00 0.92 0.78) = 0.642% kept HN LYS+ 32 - HN GLY 58 16.44 +/- 2.95 2.161% * 0.0877% (0.83 1.00 0.02 0.02) = 0.002% HN SER 69 - HN GLY 58 17.18 +/- 6.70 1.627% * 0.0262% (0.25 1.00 0.02 0.02) = 0.001% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 1065 (1.73, 8.24, 106.55 ppm): 5 chemical-shift based assignments, quality = 0.698, support = 0.02, residual support = 1.14: * HB ILE 48 - HN GLY 58 8.12 +/- 2.23 42.143% * 26.3211% (0.79 0.02 0.02) = 49.840% kept HB3 LEU 23 - HN GLY 58 9.05 +/- 3.41 36.417% * 21.2645% (0.64 0.02 3.24) = 34.794% kept HB2 GLN 16 - HN GLY 58 21.39 +/- 5.53 6.734% * 21.2645% (0.64 0.02 0.02) = 6.434% kept HB2 LEU 17 - HN GLY 58 18.97 +/- 5.34 10.818% * 11.2126% (0.34 0.02 0.02) = 5.450% kept HB2 LYS+ 117 - HN GLY 58 21.00 +/- 6.05 3.888% * 19.9373% (0.60 0.02 0.02) = 3.483% kept Distance limit 5.50 A violated in 8 structures by 1.20 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. Peak 1066 (9.49, 8.24, 106.55 ppm): 3 chemical-shift based assignments, quality = 0.756, support = 1.81, residual support = 6.97: HE1 TRP 51 - HN GLY 58 6.36 +/- 3.29 72.457% * 98.2323% (0.76 1.81 7.00) = 99.629% kept HN ALA 70 - HN GLY 58 19.96 +/- 6.76 15.792% * 1.4143% (0.99 0.02 0.02) = 0.313% kept HN HIS+ 98 - HN GLY 58 15.49 +/- 2.94 11.751% * 0.3534% (0.25 0.02 0.02) = 0.058% Distance limit 5.48 A violated in 6 structures by 1.40 A, kept. Peak 1067 (2.90, 8.24, 106.55 ppm): 6 chemical-shift based assignments, quality = 0.701, support = 3.06, residual support = 13.6: * O HA1 GLY 58 - HN GLY 58 2.53 +/- 0.22 61.040% * 80.8803% (0.68 10.0 2.99 13.64) = 90.090% kept HB3 ASN 57 - HN GLY 58 3.68 +/- 0.82 28.695% * 18.9103% (0.86 1.0 3.73 13.46) = 9.902% kept HE3 LYS+ 81 - HN GLY 58 20.21 +/- 7.87 2.415% * 0.0936% (0.79 1.0 0.02 0.02) = 0.004% HE3 LYS+ 60 - HN GLY 58 8.83 +/- 1.99 5.964% * 0.0205% (0.17 1.0 0.02 0.78) = 0.002% HB2 HIS+ 98 - HN GLY 58 14.48 +/- 3.69 0.695% * 0.0662% (0.56 1.0 0.02 0.02) = 0.001% HB2 CYS 121 - HN GLY 58 18.03 +/- 5.98 1.191% * 0.0292% (0.25 1.0 0.02 0.02) = 0.001% Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 1068 (-0.95, 8.24, 103.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1069 (6.70, 8.24, 103.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1070 (3.15, 8.24, 103.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1071 (3.45, 8.37, 103.40 ppm): 6 chemical-shift based assignments, quality = 0.409, support = 3.15, residual support = 13.4: * O HA1 GLY 71 - HN GLY 71 2.47 +/- 0.27 96.115% * 99.0547% (0.41 10.0 3.15 13.45) = 99.992% kept HA VAL 40 - HN GLY 71 17.96 +/- 5.40 1.664% * 0.2161% (0.89 1.0 0.02 0.02) = 0.004% HA VAL 80 - HN GLY 71 14.01 +/- 3.45 1.239% * 0.2090% (0.86 1.0 0.02 0.02) = 0.003% HA VAL 62 - HN GLY 71 19.50 +/- 3.36 0.279% * 0.2279% (0.94 1.0 0.02 0.02) = 0.001% HD3 PRO 31 - HN GLY 71 20.67 +/- 6.03 0.392% * 0.1364% (0.56 1.0 0.02 0.02) = 0.001% HA ILE 48 - HN GLY 71 20.06 +/- 3.70 0.311% * 0.1559% (0.64 1.0 0.02 0.02) = 0.001% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 1072 (8.36, 8.37, 103.40 ppm): 1 diagonal assignment: * HN GLY 71 - HN GLY 71 (0.92) kept Peak 1073 (4.10, 8.37, 103.40 ppm): 7 chemical-shift based assignments, quality = 0.993, support = 2.74, residual support = 15.7: * O HA ALA 70 - HN GLY 71 3.03 +/- 0.57 91.339% * 99.6179% (0.99 10.0 2.74 15.70) = 99.996% kept HA LYS+ 63 - HN GLY 71 18.22 +/- 3.10 0.878% * 0.0990% (0.99 1.0 0.02 0.02) = 0.001% HD2 PRO 59 - HN GLY 71 18.98 +/- 7.27 4.735% * 0.0154% (0.15 1.0 0.02 0.02) = 0.001% HA THR 24 - HN GLY 71 23.38 +/- 7.09 0.796% * 0.0763% (0.76 1.0 0.02 0.02) = 0.001% HA THR 46 - HN GLY 71 19.86 +/- 4.65 0.627% * 0.0866% (0.86 1.0 0.02 0.02) = 0.001% HB3 SER 49 - HN GLY 71 20.61 +/- 4.51 0.545% * 0.0799% (0.80 1.0 0.02 0.02) = 0.000% HA ARG+ 53 - HN GLY 71 22.39 +/- 7.26 1.078% * 0.0249% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 1074 (0.66, 8.37, 103.40 ppm): 7 chemical-shift based assignments, quality = 0.248, support = 1.97, residual support = 9.11: QG2 ILE 68 - HN GLY 71 2.96 +/- 0.79 90.810% * 90.1383% (0.25 1.98 9.12) = 99.851% kept * QG2 VAL 94 - HN GLY 71 16.93 +/- 6.66 3.655% * 0.9121% (0.25 0.02 0.02) = 0.041% QG2 ILE 48 - HN GLY 71 16.06 +/- 3.09 0.977% * 3.3446% (0.91 0.02 0.02) = 0.040% QG1 VAL 62 - HN GLY 71 16.33 +/- 2.66 0.730% * 2.7953% (0.76 0.02 0.02) = 0.025% QG2 ILE 101 - HN GLY 71 15.98 +/- 4.99 1.735% * 1.0688% (0.29 0.02 0.02) = 0.023% QD1 ILE 19 - HN GLY 71 16.69 +/- 4.21 1.508% * 0.7239% (0.20 0.02 0.02) = 0.013% HG12 ILE 19 - HN GLY 71 20.27 +/- 4.85 0.585% * 1.0170% (0.28 0.02 0.02) = 0.007% Reference assignment eliminated. Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 1075 (1.47, 8.37, 103.40 ppm): 6 chemical-shift based assignments, quality = 0.646, support = 3.73, residual support = 15.6: * QB ALA 70 - HN GLY 71 3.11 +/- 0.68 79.143% * 86.2393% (0.64 3.76 15.70) = 99.070% kept HB3 LEU 67 - HN GLY 71 9.13 +/- 1.08 4.807% * 11.7647% (0.99 0.33 0.02) = 0.821% kept HG2 PRO 59 - HN GLY 71 18.54 +/- 8.18 9.786% * 0.4585% (0.64 0.02 0.02) = 0.065% HG3 LYS+ 60 - HN GLY 71 18.66 +/- 6.95 3.954% * 0.4585% (0.64 0.02 0.02) = 0.026% HB3 LYS+ 44 - HN GLY 71 18.55 +/- 4.72 1.530% * 0.4869% (0.68 0.02 0.02) = 0.011% HG13 ILE 48 - HN GLY 71 19.05 +/- 3.30 0.780% * 0.5920% (0.83 0.02 0.02) = 0.007% Distance limit 5.34 A violated in 0 structures by 0.00 A, kept. Peak 1076 (7.96, 8.37, 103.40 ppm): 2 chemical-shift based assignments, quality = 0.96, support = 4.24, residual support = 15.0: * HN LYS+ 72 - HN GLY 71 2.51 +/- 0.55 97.290% * 99.8781% (0.96 4.24 14.96) = 99.997% kept HN LEU 43 - HN GLY 71 18.00 +/- 4.68 2.710% * 0.1219% (0.25 0.02 0.02) = 0.003% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 1077 (9.50, 8.37, 103.40 ppm): 2 chemical-shift based assignments, quality = 0.941, support = 2.74, residual support = 15.7: * HN ALA 70 - HN GLY 71 3.40 +/- 0.59 98.602% * 99.2745% (0.94 2.74 15.70) = 99.990% kept HE1 TRP 51 - HN GLY 71 21.19 +/- 5.84 1.398% * 0.7255% (0.94 0.02 0.02) = 0.010% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1078 (4.90, 8.37, 103.40 ppm): 1 chemical-shift based assignment, quality = 0.446, support = 0.02, residual support = 0.02: HA ILE 19 - HN GLY 71 19.90 +/- 5.39 100.000% *100.0000% (0.45 0.02 0.02) = 100.000% kept Reference assignment not found: HA SER 69 - HN GLY 71 Distance limit 5.50 A violated in 20 structures by 14.40 A, eliminated. Peak unassigned. Peak 1079 (-0.95, 12.93, 103.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1080 (10.50, 12.93, 103.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1081 (9.88, 12.93, 103.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1082 (5.92, 12.93, 103.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1083 (0.57, 12.93, 103.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1084 (-0.39, 12.93, 103.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1085 (1.38, 12.93, 103.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1086 (4.85, 12.93, 103.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1087 (0.84, 8.42, 122.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1088 (1.98, 8.42, 122.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1089 (4.77, 8.42, 122.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1090 (9.35, 9.36, 115.05 ppm): 1 diagonal assignment: * HN THR 24 - HN THR 24 (0.88) kept Peak 1091 (4.78, 9.36, 115.05 ppm): 2 chemical-shift based assignments, quality = 0.403, support = 4.52, residual support = 23.0: O HA LEU 23 - HN THR 24 2.66 +/- 0.40 99.777% * 99.7621% (0.40 10.0 4.52 23.05) = 99.999% kept HA ASN 15 - HN THR 24 22.22 +/- 1.61 0.223% * 0.2379% (0.96 1.0 0.02 0.02) = 0.001% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 1092 (1.54, 9.36, 115.05 ppm): 9 chemical-shift based assignments, quality = 0.819, support = 4.74, residual support = 31.8: * QG2 THR 24 - HN THR 24 1.92 +/- 0.22 94.576% * 98.4032% (0.82 4.74 31.78) = 99.986% kept HG13 ILE 29 - HN THR 24 8.88 +/- 1.50 1.562% * 0.3607% (0.71 0.02 0.02) = 0.006% HG12 ILE 29 - HN THR 24 8.95 +/- 1.63 1.571% * 0.2613% (0.52 0.02 0.02) = 0.004% HD3 LYS+ 60 - HN THR 24 14.26 +/- 4.51 1.149% * 0.1106% (0.22 0.02 0.02) = 0.001% QB ALA 42 - HN THR 24 14.70 +/- 2.48 0.356% * 0.2613% (0.52 0.02 0.02) = 0.001% HD3 LYS+ 81 - HN THR 24 22.70 +/- 7.54 0.247% * 0.1381% (0.27 0.02 0.02) = 0.000% HB3 LEU 90 - HN THR 24 22.27 +/- 4.05 0.112% * 0.3012% (0.59 0.02 0.02) = 0.000% HG LEU 17 - HN THR 24 18.32 +/- 3.90 0.208% * 0.0870% (0.17 0.02 0.02) = 0.000% HB ILE 19 - HN THR 24 15.62 +/- 1.21 0.219% * 0.0766% (0.15 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 1093 (1.72, 9.36, 115.05 ppm): 3 chemical-shift based assignments, quality = 0.151, support = 4.96, residual support = 23.0: HB3 LEU 23 - HN THR 24 3.25 +/- 0.79 97.093% * 96.8474% (0.15 4.97 23.05) = 99.966% kept HB2 GLN 16 - HN THR 24 21.92 +/- 3.96 0.708% * 2.5223% (0.98 0.02 0.02) = 0.019% HB ILE 48 - HN THR 24 12.59 +/- 1.93 2.198% * 0.6303% (0.24 0.02 0.02) = 0.015% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 1094 (4.09, 9.36, 115.05 ppm): 8 chemical-shift based assignments, quality = 0.879, support = 3.94, residual support = 31.8: O HA THR 24 - HN THR 24 2.86 +/- 0.06 83.739% * 99.6936% (0.88 10.0 3.94 31.78) = 99.989% kept HB3 SER 49 - HN THR 24 11.16 +/- 4.02 8.708% * 0.0719% (0.63 1.0 0.02 0.02) = 0.008% HB2 SER 49 - HN THR 24 11.65 +/- 3.77 5.048% * 0.0379% (0.33 1.0 0.02 0.02) = 0.002% HA LYS+ 63 - HN THR 24 17.31 +/- 2.57 0.519% * 0.0629% (0.55 1.0 0.02 0.02) = 0.000% HA THR 46 - HN THR 24 13.96 +/- 2.67 1.063% * 0.0247% (0.22 1.0 0.02 0.02) = 0.000% HA ALA 70 - HN THR 24 23.17 +/- 7.11 0.444% * 0.0585% (0.52 1.0 0.02 0.02) = 0.000% HB THR 38 - HN THR 24 19.44 +/- 3.24 0.341% * 0.0195% (0.17 1.0 0.02 0.02) = 0.000% HA VAL 125 - HN THR 24 27.07 +/- 5.28 0.138% * 0.0309% (0.27 1.0 0.02 0.02) = 0.000% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 1095 (1.91, 9.36, 115.05 ppm): 14 chemical-shift based assignments, quality = 0.925, support = 5.43, residual support = 22.8: * HB2 LEU 23 - HN THR 24 2.82 +/- 0.72 72.579% * 87.9873% (0.93 5.47 23.05) = 99.066% kept HB ILE 29 - HN THR 24 8.55 +/- 1.33 5.799% * 9.6884% (0.78 0.71 0.02) = 0.872% kept HB3 ARG+ 53 - HN THR 24 11.53 +/- 5.13 5.814% * 0.2199% (0.63 0.02 0.02) = 0.020% HB3 GLN 102 - HN THR 24 12.14 +/- 4.15 2.924% * 0.3048% (0.88 0.02 0.02) = 0.014% HB3 GLU- 56 - HN THR 24 12.77 +/- 3.89 2.172% * 0.3280% (0.95 0.02 0.02) = 0.011% HB2 GLU- 75 - HN THR 24 17.27 +/- 6.97 7.379% * 0.0673% (0.19 0.02 0.10) = 0.008% HB2 PRO 112 - HN THR 24 18.93 +/- 5.01 0.709% * 0.3038% (0.88 0.02 0.02) = 0.003% HD3 LYS+ 63 - HN THR 24 18.22 +/- 2.40 0.464% * 0.3369% (0.97 0.02 0.02) = 0.002% HG2 PRO 112 - HN THR 24 18.03 +/- 5.01 0.649% * 0.1042% (0.30 0.02 0.02) = 0.001% HB2 PRO 116 - HN THR 24 23.03 +/- 6.36 0.337% * 0.1524% (0.44 0.02 0.02) = 0.001% HB3 CYS 123 - HN THR 24 24.19 +/- 5.23 0.234% * 0.1655% (0.48 0.02 0.02) = 0.001% HB2 GLU- 10 - HN THR 24 25.70 +/- 3.71 0.232% * 0.1524% (0.44 0.02 0.02) = 0.001% HG2 GLU- 18 - HN THR 24 19.12 +/- 1.24 0.374% * 0.0945% (0.27 0.02 0.02) = 0.001% HB3 GLN 16 - HN THR 24 21.17 +/- 3.63 0.335% * 0.0945% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1096 (4.42, 9.36, 115.05 ppm): 11 chemical-shift based assignments, quality = 0.819, support = 3.32, residual support = 31.8: * O HB THR 24 - HN THR 24 2.88 +/- 0.41 73.516% * 99.4041% (0.82 10.0 3.32 31.78) = 99.976% kept HA LYS+ 66 - HN THR 24 16.35 +/- 4.71 11.373% * 0.1126% (0.93 1.0 0.02 0.02) = 0.018% HA ASN 57 - HN THR 24 11.82 +/- 4.27 7.899% * 0.0208% (0.17 1.0 0.02 0.02) = 0.002% HA PRO 104 - HN THR 24 15.04 +/- 6.13 4.079% * 0.0331% (0.27 1.0 0.02 0.02) = 0.002% HA LYS+ 111 - HN THR 24 19.38 +/- 5.89 1.001% * 0.1032% (0.85 1.0 0.02 0.02) = 0.001% HA PRO 112 - HN THR 24 19.83 +/- 5.17 0.715% * 0.0534% (0.44 1.0 0.02 0.02) = 0.001% HA PRO 116 - HN THR 24 23.03 +/- 5.98 0.342% * 0.0626% (0.52 1.0 0.02 0.02) = 0.000% HA PRO 86 - HN THR 24 22.92 +/- 3.93 0.235% * 0.0722% (0.59 1.0 0.02 0.02) = 0.000% HA HIS+ 14 - HN THR 24 25.19 +/- 2.29 0.152% * 0.0909% (0.75 1.0 0.02 0.02) = 0.000% HA THR 95 - HN THR 24 17.07 +/- 1.77 0.442% * 0.0236% (0.19 1.0 0.02 0.02) = 0.000% HA MET 118 - HN THR 24 23.49 +/- 5.48 0.246% * 0.0236% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 1098 (4.27, 8.43, 123.78 ppm): 42 chemical-shift based assignments, quality = 0.96, support = 2.41, residual support = 6.49: * O HA PRO 52 - HN ARG+ 53 2.68 +/- 0.37 24.048% * 67.0742% (0.99 10.0 3.32 9.77) = 60.936% kept O HA VAL 122 - HN CYS 123 2.36 +/- 0.16 33.104% * 31.1808% (0.92 10.0 1.00 1.38) = 38.996% kept HA GLU- 64 - HN ARG+ 53 14.29 +/- 5.07 8.601% * 0.0537% (0.79 1.0 0.02 0.02) = 0.017% HA GLU- 75 - HN CYS 123 9.02 +/- 2.45 5.343% * 0.0516% (0.76 1.0 0.02 0.02) = 0.010% HA GLU- 56 - HN ARG+ 53 6.60 +/- 1.87 3.576% * 0.0326% (0.48 1.0 0.02 0.02) = 0.004% HA SER 85 - HN CYS 123 15.51 +/- 5.69 1.373% * 0.0676% (1.00 1.0 0.02 0.02) = 0.004% HA PRO 59 - HN ARG+ 53 10.61 +/- 2.92 7.433% * 0.0117% (0.17 1.0 0.02 0.02) = 0.003% HB3 CYS 121 - HN CYS 123 6.86 +/- 0.80 1.518% * 0.0464% (0.68 1.0 0.02 0.11) = 0.003% HA CYS 121 - HN CYS 123 6.16 +/- 0.46 1.908% * 0.0355% (0.52 1.0 0.02 0.11) = 0.003% HA VAL 65 - HN ARG+ 53 15.12 +/- 5.40 0.938% * 0.0665% (0.98 1.0 0.02 0.02) = 0.002% HA ARG+ 84 - HN CYS 123 13.79 +/- 5.12 0.919% * 0.0676% (1.00 1.0 0.02 0.02) = 0.002% HD3 PRO 59 - HN CYS 123 18.55 +/- 6.05 0.772% * 0.0676% (1.00 1.0 0.02 0.02) = 0.002% HA ARG+ 84 - HN ARG+ 53 18.97 +/- 5.61 0.767% * 0.0671% (0.99 1.0 0.02 0.02) = 0.002% HD3 PRO 59 - HN ARG+ 53 9.88 +/- 2.36 0.754% * 0.0671% (0.99 1.0 0.02 0.02) = 0.002% HA VAL 65 - HN CYS 123 13.74 +/- 3.96 0.638% * 0.0670% (0.99 1.0 0.02 0.02) = 0.002% HA THR 106 - HN ARG+ 53 19.91 +/- 6.58 1.028% * 0.0380% (0.56 1.0 0.02 0.02) = 0.001% HA GLU- 56 - HN CYS 123 22.02 +/- 7.18 0.950% * 0.0329% (0.48 1.0 0.02 0.02) = 0.001% HA ASN 119 - HN CYS 123 10.21 +/- 2.05 0.766% * 0.0303% (0.45 1.0 0.02 0.02) = 0.001% HA ASN 76 - HN CYS 123 10.07 +/- 2.68 0.822% * 0.0278% (0.41 1.0 0.02 0.02) = 0.001% HA SER 85 - HN ARG+ 53 20.24 +/- 6.25 0.218% * 0.0671% (0.99 1.0 0.02 0.02) = 0.001% HA GLU- 64 - HN CYS 123 15.78 +/- 4.58 0.260% * 0.0541% (0.80 1.0 0.02 0.02) = 0.001% HA LEU 90 - HN ARG+ 53 22.56 +/- 6.75 0.213% * 0.0582% (0.86 1.0 0.02 0.02) = 0.000% HA GLU- 107 - HN CYS 123 17.38 +/- 5.80 0.408% * 0.0303% (0.45 1.0 0.02 0.02) = 0.000% HB3 CYS 121 - HN ARG+ 53 20.58 +/- 6.43 0.256% * 0.0461% (0.68 1.0 0.02 0.02) = 0.000% HA LEU 90 - HN CYS 123 18.06 +/- 6.71 0.188% * 0.0586% (0.86 1.0 0.02 0.02) = 0.000% HA VAL 122 - HN ARG+ 53 20.39 +/- 6.55 0.170% * 0.0619% (0.91 1.0 0.02 0.02) = 0.000% HA THR 106 - HN CYS 123 18.61 +/- 5.44 0.240% * 0.0382% (0.56 1.0 0.02 0.02) = 0.000% HA CYS 121 - HN ARG+ 53 19.72 +/- 6.07 0.258% * 0.0353% (0.52 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HN ARG+ 53 18.54 +/- 5.61 0.167% * 0.0513% (0.76 1.0 0.02 0.02) = 0.000% HA VAL 94 - HN CYS 123 19.39 +/- 6.11 0.125% * 0.0674% (0.99 1.0 0.02 0.02) = 0.000% HA ALA 11 - HN CYS 123 23.60 +/- 7.85 0.334% * 0.0230% (0.34 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN CYS 123 21.77 +/- 6.29 0.114% * 0.0676% (1.00 1.0 0.02 0.02) = 0.000% HA ASN 76 - HN ARG+ 53 19.27 +/- 6.12 0.268% * 0.0276% (0.41 1.0 0.02 0.02) = 0.000% HA GLU- 107 - HN ARG+ 53 21.70 +/- 6.18 0.208% * 0.0301% (0.44 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN ARG+ 53 10.26 +/- 1.65 0.466% * 0.0121% (0.18 1.0 0.02 0.02) = 0.000% HA VAL 94 - HN ARG+ 53 21.41 +/- 3.23 0.067% * 0.0669% (0.99 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN CYS 123 19.58 +/- 4.82 0.276% * 0.0122% (0.18 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN CYS 123 19.18 +/- 6.06 0.231% * 0.0118% (0.17 1.0 0.02 0.02) = 0.000% HA ASN 119 - HN ARG+ 53 21.45 +/- 5.85 0.081% * 0.0301% (0.44 1.0 0.02 0.02) = 0.000% HA ALA 11 - HN ARG+ 53 25.54 +/- 6.27 0.078% * 0.0229% (0.34 1.0 0.02 0.02) = 0.000% HA ASP- 36 - HN CYS 123 22.40 +/- 4.29 0.060% * 0.0209% (0.31 1.0 0.02 0.02) = 0.000% HA ASP- 36 - HN ARG+ 53 22.05 +/- 3.92 0.059% * 0.0207% (0.30 1.0 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 1099 (1.90, 8.43, 123.78 ppm): 24 chemical-shift based assignments, quality = 0.969, support = 2.56, residual support = 23.5: O HB3 ARG+ 53 - HN ARG+ 53 2.92 +/- 0.48 32.533% * 63.4555% (0.95 10.0 3.65 38.75) = 58.558% kept O HB3 CYS 123 - HN CYS 123 2.59 +/- 0.34 42.659% * 34.0638% (1.00 10.0 1.03 2.02) = 41.219% kept HG2 PRO 112 - HN CYS 123 8.71 +/- 5.17 4.346% * 1.6232% (0.26 1.0 1.85 0.24) = 0.200% kept HB2 PRO 112 - HN CYS 123 8.92 +/- 5.15 5.136% * 0.0592% (0.89 1.0 0.02 0.24) = 0.009% HG3 LYS+ 120 - HN CYS 123 8.49 +/- 1.76 3.015% * 0.0322% (0.48 1.0 0.02 0.02) = 0.003% HB3 GLU- 56 - HN ARG+ 53 8.12 +/- 1.73 2.763% * 0.0224% (0.34 1.0 0.02 0.02) = 0.002% HB3 GLN 102 - HN ARG+ 53 14.77 +/- 4.89 1.176% * 0.0502% (0.76 1.0 0.02 0.02) = 0.002% HB2 LEU 23 - HN ARG+ 53 9.86 +/- 2.89 1.794% * 0.0203% (0.30 1.0 0.02 0.02) = 0.001% HB3 GLN 102 - HN CYS 123 20.53 +/- 5.82 0.703% * 0.0506% (0.76 1.0 0.02 0.02) = 0.001% HB3 GLN 16 - HN CYS 123 18.94 +/- 7.61 0.577% * 0.0611% (0.92 1.0 0.02 0.02) = 0.001% HB2 PRO 112 - HN ARG+ 53 18.32 +/- 6.41 0.495% * 0.0588% (0.88 1.0 0.02 0.02) = 0.001% HB3 ARG+ 53 - HN CYS 123 22.44 +/- 7.59 0.436% * 0.0639% (0.96 1.0 0.02 0.02) = 0.001% HG2 GLU- 18 - HN CYS 123 19.86 +/- 6.14 0.379% * 0.0611% (0.92 1.0 0.02 0.02) = 0.001% HD3 LYS+ 63 - HN ARG+ 53 14.69 +/- 3.91 0.532% * 0.0372% (0.56 1.0 0.02 0.02) = 0.001% HB3 GLU- 56 - HN CYS 123 22.76 +/- 7.68 0.834% * 0.0226% (0.34 1.0 0.02 0.02) = 0.001% HD3 LYS+ 63 - HN CYS 123 17.87 +/- 5.12 0.402% * 0.0375% (0.56 1.0 0.02 0.02) = 0.000% HB3 CYS 123 - HN ARG+ 53 23.17 +/- 6.82 0.197% * 0.0658% (0.99 1.0 0.02 0.02) = 0.000% HB ILE 29 - HN ARG+ 53 11.21 +/- 2.02 0.792% * 0.0115% (0.17 1.0 0.02 0.02) = 0.000% HB3 GLN 16 - HN ARG+ 53 21.45 +/- 5.34 0.147% * 0.0607% (0.91 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - HN ARG+ 53 17.53 +/- 6.19 0.483% * 0.0175% (0.26 1.0 0.02 0.02) = 0.000% HG2 GLU- 18 - HN ARG+ 53 20.26 +/- 3.34 0.121% * 0.0607% (0.91 1.0 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN ARG+ 53 21.87 +/- 6.03 0.170% * 0.0320% (0.48 1.0 0.02 0.02) = 0.000% HB2 LEU 23 - HN CYS 123 21.15 +/- 4.83 0.126% * 0.0204% (0.31 1.0 0.02 0.02) = 0.000% HB ILE 29 - HN CYS 123 18.46 +/- 4.40 0.185% * 0.0116% (0.17 1.0 0.02 0.02) = 0.000% Reference assignment not found: HB3 GLU- 54 - HN ARG+ 53 Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 1100 (4.12, 8.43, 123.78 ppm): 20 chemical-shift based assignments, quality = 0.953, support = 4.29, residual support = 38.7: * O HA ARG+ 53 - HN ARG+ 53 2.79 +/- 0.08 71.541% * 98.8323% (0.95 10.0 4.29 38.75) = 99.972% kept HA THR 46 - HN ARG+ 53 10.38 +/- 3.38 5.892% * 0.0703% (0.68 1.0 0.02 0.02) = 0.006% HD2 PRO 59 - HN ARG+ 53 9.77 +/- 2.41 4.006% * 0.0888% (0.86 1.0 0.02 0.02) = 0.005% HA LYS+ 110 - HN CYS 123 12.79 +/- 5.87 3.325% * 0.0788% (0.76 1.0 0.02 0.02) = 0.004% HB3 SER 49 - HN ARG+ 53 10.26 +/- 1.65 1.855% * 0.0961% (0.93 1.0 0.02 0.02) = 0.003% HD2 PRO 59 - HN CYS 123 18.89 +/- 6.07 1.684% * 0.0895% (0.86 1.0 0.02 0.02) = 0.002% HA LYS+ 110 - HN ARG+ 53 20.75 +/- 5.79 1.254% * 0.0783% (0.76 1.0 0.02 0.02) = 0.001% HB3 SER 49 - HN CYS 123 19.58 +/- 4.82 0.903% * 0.0968% (0.93 1.0 0.02 0.02) = 0.001% HA ARG+ 53 - HN CYS 123 22.29 +/- 7.42 0.820% * 0.0995% (0.96 1.0 0.02 0.02) = 0.001% HA2 GLY 71 - HN CYS 123 13.40 +/- 3.04 1.064% * 0.0709% (0.68 1.0 0.02 0.02) = 0.001% HA THR 46 - HN CYS 123 18.99 +/- 4.77 0.954% * 0.0709% (0.68 1.0 0.02 0.02) = 0.001% HA LYS+ 63 - HN ARG+ 53 14.19 +/- 3.43 1.484% * 0.0316% (0.30 1.0 0.02 0.02) = 0.001% HA2 GLY 71 - HN ARG+ 53 23.08 +/- 6.60 0.612% * 0.0703% (0.68 1.0 0.02 0.02) = 0.001% HA ALA 70 - HN CYS 123 12.90 +/- 3.06 1.150% * 0.0352% (0.34 1.0 0.02 0.02) = 0.001% HA LYS+ 63 - HN CYS 123 16.67 +/- 4.81 0.903% * 0.0318% (0.31 1.0 0.02 0.02) = 0.000% HB2 SER 88 - HN CYS 123 19.93 +/- 6.08 0.470% * 0.0462% (0.45 1.0 0.02 0.02) = 0.000% HA ALA 70 - HN ARG+ 53 23.24 +/- 6.83 0.465% * 0.0349% (0.34 1.0 0.02 0.02) = 0.000% HB2 SER 88 - HN ARG+ 53 24.73 +/- 6.43 0.344% * 0.0459% (0.44 1.0 0.02 0.02) = 0.000% HA VAL 87 - HN CYS 123 19.97 +/- 5.88 0.882% * 0.0159% (0.15 1.0 0.02 0.02) = 0.000% HA VAL 87 - HN ARG+ 53 23.75 +/- 6.91 0.392% * 0.0158% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 1101 (4.50, 8.43, 123.78 ppm): 12 chemical-shift based assignments, quality = 0.76, support = 1.59, residual support = 2.02: O HA CYS 123 - HN CYS 123 2.83 +/- 0.11 77.625% * 98.9469% (0.76 10.0 1.60 2.02) = 99.970% kept HB THR 46 - HN ARG+ 53 11.19 +/- 3.95 6.639% * 0.1107% (0.68 1.0 0.02 0.02) = 0.010% HA SER 77 - HN CYS 123 10.80 +/- 3.02 3.891% * 0.1241% (0.76 1.0 0.02 0.02) = 0.006% HA SER 77 - HN ARG+ 53 19.08 +/- 7.05 2.074% * 0.1232% (0.76 1.0 0.02 0.02) = 0.003% HB THR 79 - HN ARG+ 53 19.39 +/- 7.36 1.534% * 0.1597% (0.98 1.0 0.02 0.02) = 0.003% HB THR 79 - HN CYS 123 14.05 +/- 3.74 1.249% * 0.1609% (0.99 1.0 0.02 0.02) = 0.003% HA LYS+ 32 - HN CYS 123 19.37 +/- 6.15 3.335% * 0.0451% (0.28 1.0 0.02 0.02) = 0.002% HB THR 46 - HN CYS 123 18.82 +/- 4.96 0.775% * 0.1115% (0.68 1.0 0.02 0.02) = 0.001% HA CYS 123 - HN ARG+ 53 22.80 +/- 6.68 0.499% * 0.1232% (0.76 1.0 0.02 0.02) = 0.001% HA MET 126 - HN CYS 123 10.68 +/- 0.80 1.634% * 0.0250% (0.15 1.0 0.02 0.02) = 0.001% HA LYS+ 32 - HN ARG+ 53 18.56 +/- 3.92 0.626% * 0.0448% (0.27 1.0 0.02 0.02) = 0.000% HA MET 126 - HN ARG+ 53 29.06 +/- 6.77 0.120% * 0.0249% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1102 (3.47, 8.82, 121.40 ppm): 5 chemical-shift based assignments, quality = 0.643, support = 3.52, residual support = 4.88: * HD3 PRO 31 - HN LYS+ 32 5.40 +/- 0.20 42.351% * 60.5263% (0.80 3.21 2.37) = 60.440% kept HA1 GLY 30 - HN LYS+ 32 5.37 +/- 0.40 43.378% * 38.5988% (0.41 3.99 8.74) = 39.479% kept HA VAL 40 - HN LYS+ 32 11.08 +/- 2.46 9.163% * 0.2111% (0.45 0.02 0.02) = 0.046% HA VAL 80 - HN LYS+ 32 14.68 +/- 3.49 3.562% * 0.2292% (0.48 0.02 0.02) = 0.019% HA1 GLY 71 - HN LYS+ 32 21.80 +/- 5.88 1.546% * 0.4346% (0.92 0.02 0.02) = 0.016% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1103 (1.48, 9.49, 134.56 ppm): 9 chemical-shift based assignments, quality = 0.998, support = 2.95, residual support = 14.5: * O QB ALA 70 - HN ALA 70 2.66 +/- 0.39 76.115% * 99.6820% (1.00 10.0 2.95 14.51) = 99.989% kept HB2 LYS+ 72 - HN ALA 70 6.23 +/- 0.96 7.598% * 0.0341% (0.34 1.0 0.02 2.41) = 0.003% HB3 LEU 67 - HN ALA 70 7.99 +/- 0.80 3.440% * 0.0566% (0.57 1.0 0.02 0.02) = 0.003% HG3 LYS+ 72 - HN ALA 70 6.68 +/- 1.05 6.526% * 0.0249% (0.25 1.0 0.02 2.41) = 0.002% HB3 LYS+ 44 - HN ALA 70 18.45 +/- 4.23 0.725% * 0.0990% (0.99 1.0 0.02 0.02) = 0.001% HG2 PRO 59 - HN ALA 70 18.80 +/- 7.81 2.620% * 0.0154% (0.15 1.0 0.02 0.02) = 0.001% HD3 LYS+ 108 - HN ALA 70 19.83 +/- 5.64 0.742% * 0.0448% (0.45 1.0 0.02 0.02) = 0.000% HG3 LYS+ 60 - HN ALA 70 18.83 +/- 6.60 1.901% * 0.0154% (0.15 1.0 0.02 0.02) = 0.000% HG13 ILE 48 - HN ALA 70 19.11 +/- 2.96 0.333% * 0.0278% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1104 (7.97, 7.97, 120.59 ppm): 1 diagonal assignment: * HN LEU 43 - HN LEU 43 (0.71) kept Peak 1106 (3.93, 8.45, 129.16 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 5.69, residual support = 125.8: * O HA LEU 74 - HN LEU 74 2.79 +/- 0.15 79.669% * 99.6422% (0.53 10.0 5.69 125.80) = 99.976% kept HB2 SER 77 - HN LEU 74 8.16 +/- 2.32 18.132% * 0.0922% (0.49 1.0 0.02 0.02) = 0.021% HB THR 96 - HN LEU 74 17.44 +/- 5.70 0.863% * 0.1877% (0.99 1.0 0.02 0.02) = 0.002% HA1 GLY 114 - HN LEU 74 13.82 +/- 4.16 1.336% * 0.0779% (0.41 1.0 0.02 0.02) = 0.001% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 1107 (1.17, 8.45, 129.16 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 5.85, residual support = 125.8: O HB2 LEU 74 - HN LEU 74 3.33 +/- 0.54 81.823% * 99.7020% (0.95 10.0 5.85 125.80) = 99.982% kept QG2 THR 106 - HN LEU 74 16.01 +/- 5.61 6.493% * 0.1033% (0.98 1.0 0.02 0.02) = 0.008% HG3 PRO 59 - HN LEU 74 15.09 +/- 6.56 6.736% * 0.0765% (0.73 1.0 0.02 0.02) = 0.006% HB2 LEU 43 - HN LEU 74 13.79 +/- 2.43 2.128% * 0.0973% (0.92 1.0 0.02 0.02) = 0.003% QB ALA 33 - HN LEU 74 15.16 +/- 4.17 2.821% * 0.0209% (0.20 1.0 0.02 0.02) = 0.001% Reference assignment not found: HG LEU 74 - HN LEU 74 Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 1108 (1.26, 8.45, 129.16 ppm): 5 chemical-shift based assignments, quality = 0.8, support = 5.69, residual support = 125.8: O HB3 LEU 74 - HN LEU 74 3.15 +/- 0.59 89.850% * 99.2087% (0.80 10.0 5.69 125.80) = 99.960% kept HG13 ILE 101 - HN LEU 74 15.47 +/- 5.21 5.460% * 0.5799% (0.53 1.0 0.18 0.02) = 0.036% HG2 LYS+ 32 - HN LEU 74 15.93 +/- 4.64 2.168% * 0.1172% (0.95 1.0 0.02 0.02) = 0.003% HG2 LYS+ 81 - HN LEU 74 13.73 +/- 2.43 1.756% * 0.0751% (0.61 1.0 0.02 0.02) = 0.001% HB2 LYS+ 55 - HN LEU 74 19.09 +/- 4.66 0.767% * 0.0191% (0.15 1.0 0.02 0.02) = 0.000% Reference assignment not found: HG LEU 74 - HN LEU 74 Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 1109 (-0.06, 8.45, 129.16 ppm): 1 chemical-shift based assignment, quality = 0.198, support = 5.75, residual support = 125.8: * QD1 LEU 74 - HN LEU 74 2.46 +/- 0.98 100.000% *100.0000% (0.20 5.75 125.80) = 100.000% kept Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 1110 (2.52, 8.26, 122.13 ppm): 6 chemical-shift based assignments, quality = 0.594, support = 2.28, residual support = 19.0: O HB2 ASP- 115 - HN ASP- 115 3.28 +/- 0.47 80.553% * 98.7366% (0.59 10.0 2.28 19.00) = 99.855% kept HG2 PRO 112 - HN ASP- 115 7.41 +/- 1.78 13.558% * 0.8002% (0.31 1.0 0.31 0.02) = 0.136% kept HB3 PRO 59 - HN ASP- 115 18.69 +/- 7.81 2.908% * 0.1053% (0.63 1.0 0.02 0.02) = 0.004% HA1 GLY 58 - HN ASP- 115 18.83 +/- 6.50 1.958% * 0.1513% (0.91 1.0 0.02 0.02) = 0.004% HB2 ASP- 36 - HN ASP- 115 22.36 +/- 4.69 0.531% * 0.1613% (0.97 1.0 0.02 0.02) = 0.001% HB3 PRO 35 - HN ASP- 115 21.17 +/- 4.85 0.493% * 0.0453% (0.27 1.0 0.02 0.02) = 0.000% Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 1111 (9.50, 9.50, 128.89 ppm): 1 diagonal assignment: * HE1 TRP 51 - HE1 TRP 51 (1.00) kept Peak 1112 (7.31, 9.50, 128.89 ppm): 7 chemical-shift based assignments, quality = 0.448, support = 1.52, residual support = 88.3: * O HZ2 TRP 51 - HE1 TRP 51 2.85 +/- 0.00 84.296% * 98.7857% (0.45 10.0 1.52 88.34) = 99.963% kept HN VAL 47 - HE1 TRP 51 10.82 +/- 2.39 5.503% * 0.2741% (0.95 1.0 0.02 5.01) = 0.018% HN ILE 48 - HE1 TRP 51 9.84 +/- 2.11 6.474% * 0.1410% (0.49 1.0 0.02 0.02) = 0.011% QD PHE 34 - HE1 TRP 51 14.87 +/- 1.88 0.764% * 0.2598% (0.90 1.0 0.02 0.02) = 0.002% HZ PHE 34 - HE1 TRP 51 14.56 +/- 2.61 1.247% * 0.1299% (0.45 1.0 0.02 0.02) = 0.002% QE PHE 34 - HE1 TRP 51 13.41 +/- 2.08 1.246% * 0.1299% (0.45 1.0 0.02 0.02) = 0.002% HN ARG+ 84 - HE1 TRP 51 19.13 +/- 4.17 0.471% * 0.2796% (0.97 1.0 0.02 0.02) = 0.002% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 1113 (7.14, 9.50, 128.89 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 1.7, residual support = 88.3: * O HD1 TRP 51 - HE1 TRP 51 2.64 +/- 0.00 100.000% *100.0000% (0.57 10.0 1.70 88.34) = 100.000% kept Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 1114 (2.80, 9.50, 128.89 ppm): 7 chemical-shift based assignments, quality = 0.885, support = 2.1, residual support = 6.98: HA1 GLY 58 - HE1 TRP 51 5.90 +/- 3.15 42.942% * 57.4651% (0.87 2.35 7.00) = 68.184% kept HA2 GLY 58 - HE1 TRP 51 6.85 +/- 3.42 27.903% * 40.8445% (0.92 1.58 7.00) = 31.491% kept HE3 LYS+ 32 - HE1 TRP 51 16.08 +/- 3.02 12.659% * 0.5034% (0.90 0.02 0.02) = 0.176% kept HE3 LYS+ 111 - HE1 TRP 51 19.11 +/- 6.23 7.346% * 0.4076% (0.73 0.02 0.02) = 0.083% HB2 ASN 119 - HE1 TRP 51 20.07 +/- 6.18 2.909% * 0.3631% (0.65 0.02 0.02) = 0.029% HB3 ASN 89 - HE1 TRP 51 23.59 +/- 5.44 3.231% * 0.3178% (0.57 0.02 0.02) = 0.028% HB3 ASN 119 - HE1 TRP 51 20.12 +/- 5.95 3.009% * 0.0983% (0.18 0.02 0.02) = 0.008% Distance limit 5.50 A violated in 4 structures by 0.81 A, kept. Peak 1115 (2.22, 9.50, 128.89 ppm): 18 chemical-shift based assignments, quality = 0.684, support = 1.5, residual support = 5.82: HA1 GLY 58 - HE1 TRP 51 5.90 +/- 3.15 25.493% * 22.3394% (0.39 2.35 7.00) = 41.494% kept HB2 GLU- 50 - HE1 TRP 51 7.90 +/- 1.84 12.776% * 26.4250% (0.92 1.17 11.22) = 24.598% kept HB3 PRO 52 - HE1 TRP 51 8.39 +/- 1.88 11.540% * 21.4143% (0.98 0.90 0.86) = 18.005% kept HG2 PRO 112 - HE1 TRP 51 16.53 +/- 5.71 6.724% * 12.8092% (1.00 0.53 0.02) = 6.276% kept HG3 GLU- 56 - HE1 TRP 51 8.86 +/- 2.49 9.353% * 7.1439% (0.65 0.45 0.02) = 4.868% kept HG2 GLU- 56 - HE1 TRP 51 8.48 +/- 2.39 9.566% * 5.8101% (0.53 0.45 0.02) = 4.049% kept HG3 GLN 102 - HE1 TRP 51 12.12 +/- 3.74 8.812% * 0.4868% (1.00 0.02 0.02) = 0.313% kept HG2 GLU- 64 - HE1 TRP 51 13.85 +/- 3.80 3.539% * 0.4175% (0.86 0.02 0.02) = 0.108% kept HG3 GLU- 64 - HE1 TRP 51 13.29 +/- 3.65 4.174% * 0.2612% (0.54 0.02 0.02) = 0.079% HG3 MET 97 - HE1 TRP 51 15.22 +/- 2.72 2.501% * 0.4075% (0.84 0.02 0.02) = 0.074% HG3 GLU- 109 - HE1 TRP 51 19.98 +/- 5.64 1.184% * 0.4835% (0.99 0.02 0.02) = 0.042% HG3 GLU- 18 - HE1 TRP 51 18.77 +/- 2.09 0.935% * 0.4708% (0.97 0.02 0.02) = 0.032% HG3 GLN 16 - HE1 TRP 51 21.02 +/- 4.19 1.290% * 0.2187% (0.45 0.02 0.02) = 0.021% HB3 PRO 35 - HE1 TRP 51 22.18 +/- 2.42 0.545% * 0.4057% (0.83 0.02 0.02) = 0.016% HB3 ASN 15 - HE1 TRP 51 22.35 +/- 2.90 0.642% * 0.2006% (0.41 0.02 0.02) = 0.009% HG3 GLU- 10 - HE1 TRP 51 25.18 +/- 3.93 0.448% * 0.2762% (0.57 0.02 0.02) = 0.009% HG3 MET 126 - HE1 TRP 51 28.09 +/- 6.40 0.238% * 0.3543% (0.73 0.02 0.02) = 0.006% HG2 MET 126 - HE1 TRP 51 28.47 +/- 6.70 0.240% * 0.0753% (0.15 0.02 0.02) = 0.001% Reference assignment not found: HG3 GLU- 54 - HE1 TRP 51 Distance limit 5.50 A violated in 0 structures by 0.10 A, kept. Peak 1116 (1.91, 9.50, 128.89 ppm): 14 chemical-shift based assignments, quality = 0.882, support = 0.679, residual support = 34.9: HB2 LEU 23 - HE1 TRP 51 4.31 +/- 1.21 37.969% * 39.8466% (0.95 0.75 48.18) = 71.507% kept HB3 ARG+ 53 - HE1 TRP 51 7.66 +/- 3.82 17.908% * 20.1455% (0.65 0.55 2.61) = 17.051% kept HB3 GLU- 56 - HE1 TRP 51 8.81 +/- 2.24 7.365% * 24.5387% (0.97 0.45 0.02) = 8.541% kept HG2 PRO 112 - HE1 TRP 51 16.53 +/- 5.71 4.241% * 9.0441% (0.31 0.53 0.02) = 1.813% kept HB ILE 29 - HE1 TRP 51 8.25 +/- 1.83 8.634% * 0.8995% (0.80 0.02 12.59) = 0.367% kept HB2 PRO 112 - HE1 TRP 51 17.34 +/- 5.97 5.871% * 1.0041% (0.89 0.02 0.02) = 0.279% kept HB3 GLN 102 - HE1 TRP 51 11.80 +/- 3.66 4.738% * 1.0074% (0.90 0.02 0.02) = 0.226% kept HB2 GLU- 75 - HE1 TRP 51 16.83 +/- 6.12 9.707% * 0.2223% (0.20 0.02 0.02) = 0.102% kept HD3 LYS+ 63 - HE1 TRP 51 14.57 +/- 2.62 1.294% * 1.1133% (0.99 0.02 0.02) = 0.068% HB3 CYS 123 - HE1 TRP 51 22.47 +/- 6.13 0.547% * 0.5468% (0.49 0.02 0.02) = 0.014% HB2 PRO 116 - HE1 TRP 51 21.44 +/- 6.93 0.542% * 0.5036% (0.45 0.02 0.02) = 0.013% HB3 GLN 16 - HE1 TRP 51 20.46 +/- 4.64 0.569% * 0.3123% (0.28 0.02 0.02) = 0.008% HG2 GLU- 18 - HE1 TRP 51 18.89 +/- 2.16 0.410% * 0.3123% (0.28 0.02 0.02) = 0.006% HB2 GLU- 10 - HE1 TRP 51 25.08 +/- 4.15 0.207% * 0.5036% (0.45 0.02 0.02) = 0.005% Reference assignment not found: HB3 GLU- 54 - HE1 TRP 51 Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 1117 (1.75, 9.50, 128.89 ppm): 6 chemical-shift based assignments, quality = 0.541, support = 1.56, residual support = 24.6: HB3 LEU 23 - HE1 TRP 51 4.98 +/- 1.08 40.536% * 41.7911% (0.84 0.75 48.18) = 48.723% kept HG3 ARG+ 53 - HE1 TRP 51 6.71 +/- 4.40 44.560% * 34.7002% (0.20 2.63 2.61) = 44.472% kept HB ILE 48 - HE1 TRP 51 9.45 +/- 2.10 11.374% * 20.4717% (0.69 0.45 0.02) = 6.697% kept HB2 LEU 17 - HE1 TRP 51 18.56 +/- 4.37 1.586% * 1.3313% (1.00 0.02 0.02) = 0.061% HB2 LYS+ 117 - HE1 TRP 51 21.98 +/- 6.58 0.962% * 1.1573% (0.87 0.02 0.02) = 0.032% HB3 GLU- 18 - HE1 TRP 51 18.73 +/- 2.19 0.983% * 0.5485% (0.41 0.02 0.02) = 0.016% Reference assignment not found: HB3 ARG+ 53 - HE1 TRP 51 Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 1118 (1.43, 9.50, 128.89 ppm): 14 chemical-shift based assignments, quality = 0.824, support = 0.886, residual support = 2.31: * HG3 LYS+ 55 - HE1 TRP 51 6.97 +/- 3.71 28.227% * 57.4300% (1.00 0.75 3.05) = 74.587% kept HG2 PRO 59 - HE1 TRP 51 9.54 +/- 4.07 16.356% * 30.4185% (0.28 1.43 0.15) = 22.891% kept HG3 LYS+ 60 - HE1 TRP 51 10.63 +/- 3.68 9.662% * 1.6614% (0.28 0.08 0.02) = 0.739% kept HG LEU 90 - HE1 TRP 51 22.25 +/- 5.43 8.132% * 1.3304% (0.87 0.02 0.02) = 0.498% kept HD3 LYS+ 44 - HE1 TRP 51 14.63 +/- 3.42 8.084% * 1.2810% (0.84 0.02 0.02) = 0.476% kept QG2 THR 38 - HE1 TRP 51 14.72 +/- 2.95 2.211% * 1.4801% (0.97 0.02 0.02) = 0.151% kept HG3 LYS+ 113 - HE1 TRP 51 19.51 +/- 5.89 1.998% * 1.5201% (0.99 0.02 0.02) = 0.140% kept HG13 ILE 48 - HE1 TRP 51 10.33 +/- 2.10 11.343% * 0.2366% (0.15 0.02 0.02) = 0.124% kept QB ALA 91 - HE1 TRP 51 19.79 +/- 3.63 1.718% * 1.4158% (0.92 0.02 0.02) = 0.112% kept HG13 ILE 100 - HE1 TRP 51 11.90 +/- 3.42 5.915% * 0.3415% (0.22 0.02 0.02) = 0.093% HD3 LYS+ 113 - HE1 TRP 51 20.16 +/- 6.15 1.284% * 1.5303% (1.00 0.02 0.02) = 0.090% HG LEU 67 - HE1 TRP 51 16.41 +/- 5.39 2.455% * 0.3824% (0.25 0.02 0.02) = 0.043% QB ALA 37 - HE1 TRP 51 18.63 +/- 2.23 1.195% * 0.6305% (0.41 0.02 0.02) = 0.035% QB ALA 93 - HE1 TRP 51 18.24 +/- 2.69 1.421% * 0.3415% (0.22 0.02 0.02) = 0.022% Distance limit 5.50 A violated in 0 structures by 0.08 A, kept. Peak 1119 (9.29, 9.30, 121.49 ppm): 1 diagonal assignment: * HN ILE 29 - HN ILE 29 (0.80) kept Peak 1120 (4.31, 9.30, 121.49 ppm): 7 chemical-shift based assignments, quality = 0.993, support = 5.14, residual support = 70.2: * O HA ILE 29 - HN ILE 29 2.88 +/- 0.04 92.039% * 99.7171% (0.99 10.0 5.14 70.25) = 99.997% kept HA ALA 93 - HN ILE 29 15.00 +/- 2.26 0.898% * 0.0964% (0.96 1.0 0.02 0.02) = 0.001% HB3 CYS 121 - HN ILE 29 16.70 +/- 4.82 3.037% * 0.0278% (0.28 1.0 0.02 0.02) = 0.001% HA CYS 121 - HN ILE 29 16.01 +/- 3.87 1.478% * 0.0411% (0.41 1.0 0.02 0.02) = 0.001% HA ASP- 36 - HN ILE 29 16.05 +/- 1.68 0.595% * 0.0647% (0.64 1.0 0.02 0.02) = 0.000% HA THR 106 - HN ILE 29 18.02 +/- 5.01 0.840% * 0.0375% (0.37 1.0 0.02 0.02) = 0.000% HA LEU 90 - HN ILE 29 16.49 +/- 3.87 1.112% * 0.0154% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1121 (5.96, 9.30, 121.49 ppm): 1 chemical-shift based assignment, quality = 0.277, support = 4.48, residual support = 28.1: * O HA ASP- 28 - HN ILE 29 2.33 +/- 0.10 100.000% *100.0000% (0.28 10.0 4.48 28.14) = 100.000% kept Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 1124 (0.83, 9.30, 121.49 ppm): 8 chemical-shift based assignments, quality = 0.978, support = 4.71, residual support = 70.2: * QD1 ILE 29 - HN ILE 29 3.68 +/- 0.89 67.392% * 97.9648% (0.98 4.71 70.25) = 99.884% kept QD2 LEU 17 - HN ILE 29 10.24 +/- 2.78 8.569% * 0.2401% (0.57 0.02 2.90) = 0.031% QG1 VAL 94 - HN ILE 29 10.34 +/- 2.43 5.865% * 0.3396% (0.80 0.02 0.02) = 0.030% QD2 LEU 67 - HN ILE 29 11.83 +/- 4.11 9.818% * 0.0944% (0.22 0.02 0.02) = 0.014% QG1 VAL 13 - HN ILE 29 15.41 +/- 2.87 2.120% * 0.4157% (0.98 0.02 0.02) = 0.013% QG2 VAL 13 - HN ILE 29 14.79 +/- 2.58 1.968% * 0.3396% (0.80 0.02 0.02) = 0.010% QD2 LEU 90 - HN ILE 29 14.48 +/- 3.65 2.943% * 0.1901% (0.45 0.02 0.02) = 0.008% HG2 LYS+ 117 - HN ILE 29 19.47 +/- 6.26 1.326% * 0.4157% (0.98 0.02 0.02) = 0.008% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1125 (1.93, 9.30, 121.49 ppm): 14 chemical-shift based assignments, quality = 0.986, support = 5.18, residual support = 69.0: * O HB ILE 29 - HN ILE 29 2.89 +/- 0.58 61.537% * 89.3640% (0.99 10.0 5.26 70.25) = 97.509% kept HB2 LEU 23 - HN ILE 29 6.37 +/- 1.23 14.025% * 9.2118% (0.90 1.0 2.28 21.63) = 2.291% kept HG3 PRO 31 - HN ILE 29 6.56 +/- 1.35 12.143% * 0.8806% (0.37 1.0 0.52 0.11) = 0.190% kept HB2 GLU- 75 - HN ILE 29 13.67 +/- 4.47 2.446% * 0.0547% (0.61 1.0 0.02 0.02) = 0.002% HB3 GLU- 56 - HN ILE 29 14.60 +/- 2.98 1.149% * 0.0782% (0.87 1.0 0.02 0.02) = 0.002% HB3 LYS+ 55 - HN ILE 29 12.68 +/- 3.39 2.159% * 0.0371% (0.41 1.0 0.02 0.02) = 0.001% HB3 GLN 102 - HN ILE 29 13.99 +/- 2.74 1.386% * 0.0404% (0.45 1.0 0.02 0.02) = 0.001% HB2 PRO 116 - HN ILE 29 18.87 +/- 5.91 0.627% * 0.0809% (0.90 1.0 0.02 0.02) = 0.001% HG2 PRO 112 - HN ILE 29 14.87 +/- 4.02 1.189% * 0.0303% (0.34 1.0 0.02 0.02) = 0.001% HB2 PRO 112 - HN ILE 29 15.61 +/- 4.09 0.707% * 0.0490% (0.54 1.0 0.02 0.02) = 0.001% HB2 GLU- 10 - HN ILE 29 19.38 +/- 3.56 0.344% * 0.0809% (0.90 1.0 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN ILE 29 12.99 +/- 2.17 1.309% * 0.0201% (0.22 1.0 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN ILE 29 16.90 +/- 1.98 0.417% * 0.0583% (0.65 1.0 0.02 0.02) = 0.000% HG3 PRO 116 - HN ILE 29 18.70 +/- 5.37 0.563% * 0.0139% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 1127 (6.64, 6.64, 110.39 ppm): 1 diagonal assignment: * HE21 GLN 102 - HE21 GLN 102 (0.44) kept Peak 1129 (8.28, 8.28, 120.11 ppm): 2 diagonal assignments: * HN ASN 89 - HN ASN 89 (0.91) kept HN GLN 16 - HN GLN 16 (0.32) kept Peak 1130 (4.68, 8.28, 120.11 ppm): 21 chemical-shift based assignments, quality = 0.777, support = 2.92, residual support = 10.8: * O HA ASN 89 - HN ASN 89 2.63 +/- 0.26 38.570% * 72.9811% (0.95 10.0 2.29 5.28) = 71.603% kept O HA GLN 16 - HN GLN 16 2.55 +/- 0.27 41.855% * 26.6608% (0.35 10.0 4.52 24.87) = 28.385% kept HA GLN 16 - HN ASN 89 13.75 +/- 5.23 4.036% * 0.0368% (0.48 1.0 0.02 0.02) = 0.004% HA TYR 83 - HN ASN 89 11.89 +/- 3.16 2.135% * 0.0606% (0.79 1.0 0.02 0.02) = 0.003% HA ASN 89 - HN GLN 16 14.04 +/- 5.25 0.972% * 0.0529% (0.69 1.0 0.02 0.02) = 0.001% HA TYR 83 - HN GLN 16 15.17 +/- 5.40 0.802% * 0.0439% (0.57 1.0 0.02 0.02) = 0.001% HA THR 39 - HN GLN 16 14.43 +/- 4.03 2.940% * 0.0074% (0.10 1.0 0.02 0.02) = 0.001% HA LYS+ 120 - HN ASN 89 17.78 +/- 6.20 1.035% * 0.0210% (0.27 1.0 0.02 0.02) = 0.001% HA THR 39 - HN ASN 89 13.30 +/- 5.57 1.546% * 0.0102% (0.13 1.0 0.02 0.02) = 0.000% HA GLN 16 - HN GLU- 12 8.41 +/- 1.87 2.603% * 0.0055% (0.07 1.0 0.02 0.02) = 0.000% HA LYS+ 120 - HN GLN 16 16.58 +/- 7.96 0.919% * 0.0152% (0.20 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN GLU- 12 16.42 +/- 6.85 0.400% * 0.0109% (0.14 1.0 0.02 0.02) = 0.000% HA VAL 99 - HN ASN 89 19.27 +/- 3.06 0.131% * 0.0258% (0.33 1.0 0.02 0.02) = 0.000% HA THR 61 - HN GLN 16 20.85 +/- 5.39 0.241% * 0.0122% (0.16 1.0 0.02 0.02) = 0.000% HA LYS+ 120 - HN GLU- 12 19.78 +/- 8.75 0.881% * 0.0032% (0.04 1.0 0.02 0.02) = 0.000% HA VAL 99 - HN GLN 16 18.07 +/- 2.68 0.146% * 0.0187% (0.24 1.0 0.02 0.02) = 0.000% HA TYR 83 - HN GLU- 12 18.80 +/- 4.93 0.267% * 0.0091% (0.12 1.0 0.02 0.02) = 0.000% HA THR 61 - HN ASN 89 22.14 +/- 5.07 0.136% * 0.0168% (0.22 1.0 0.02 0.02) = 0.000% HA THR 39 - HN GLU- 12 18.24 +/- 3.47 0.220% * 0.0015% (0.02 1.0 0.02 0.02) = 0.000% HA VAL 99 - HN GLU- 12 22.37 +/- 3.10 0.071% * 0.0039% (0.05 1.0 0.02 0.02) = 0.000% HA THR 61 - HN GLU- 12 24.97 +/- 5.71 0.092% * 0.0025% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 1131 (7.31, 7.31, 111.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1132 (6.82, 7.31, 111.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1133 (6.82, 6.81, 111.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1134 (7.31, 6.81, 111.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1135 (4.26, 8.82, 115.02 ppm): 24 chemical-shift based assignments, quality = 0.954, support = 1.64, residual support = 3.17: * O HA GLU- 56 - HN ASN 57 2.77 +/- 0.41 37.659% * 87.4036% (0.96 10.0 1.65 3.24) = 97.832% kept HD3 PRO 59 - HN ASN 57 5.55 +/- 1.59 12.890% * 3.5478% (0.59 1.0 1.08 0.02) = 1.359% kept HA PRO 59 - HN ASN 57 6.98 +/- 0.96 3.248% * 4.0179% (0.67 1.0 1.08 0.02) = 0.388% kept HA GLU- 75 - HN ASN 57 17.19 +/- 6.40 3.026% * 3.8661% (0.95 1.0 0.74 0.32) = 0.348% kept HA PRO 52 - HN ASN 57 6.17 +/- 2.21 16.034% * 0.0656% (0.59 1.0 0.02 0.02) = 0.031% HA GLU- 64 - HN ASN 57 12.16 +/- 4.27 5.008% * 0.1023% (0.93 1.0 0.02 0.02) = 0.015% HA GLU- 54 - HN ASN 57 6.93 +/- 1.37 5.034% * 0.0444% (0.40 1.0 0.02 0.02) = 0.007% HA VAL 65 - HN ASN 57 13.17 +/- 4.76 2.298% * 0.0743% (0.67 1.0 0.02 0.02) = 0.005% HA ALA 42 - HN ASN 57 14.15 +/- 4.86 4.723% * 0.0270% (0.24 1.0 0.02 0.02) = 0.004% HA SER 49 - HN ASN 57 9.58 +/- 2.27 5.409% * 0.0214% (0.19 1.0 0.02 0.02) = 0.003% HA ASN 76 - HN ASN 57 18.03 +/- 6.75 0.901% * 0.1023% (0.93 1.0 0.02 0.02) = 0.003% HB3 SER 49 - HN ASN 57 10.78 +/- 2.32 1.257% * 0.0287% (0.26 1.0 0.02 0.02) = 0.001% HA VAL 122 - HN ASN 57 19.27 +/- 6.41 0.697% * 0.0406% (0.37 1.0 0.02 0.02) = 0.001% HA ASN 119 - HN ASN 57 20.20 +/- 6.46 0.182% * 0.1043% (0.95 1.0 0.02 0.02) = 0.001% HA ARG+ 84 - HN ASN 57 18.11 +/- 5.05 0.275% * 0.0656% (0.59 1.0 0.02 0.02) = 0.001% HA SER 85 - HN ASN 57 19.44 +/- 5.40 0.239% * 0.0656% (0.59 1.0 0.02 0.02) = 0.000% HA GLU- 107 - HN ASN 57 22.11 +/- 4.80 0.142% * 0.1043% (0.95 1.0 0.02 0.02) = 0.000% HA ALA 11 - HN ASN 57 25.97 +/- 5.22 0.086% * 0.0970% (0.88 1.0 0.02 0.02) = 0.000% HA VAL 94 - HN ASN 57 21.29 +/- 2.53 0.128% * 0.0612% (0.55 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN ASN 57 21.22 +/- 4.31 0.123% * 0.0444% (0.40 1.0 0.02 0.02) = 0.000% HA GLU- 10 - HN ASN 57 25.57 +/- 5.71 0.116% * 0.0444% (0.40 1.0 0.02 0.02) = 0.000% HB3 CYS 121 - HN ASN 57 19.30 +/- 6.29 0.237% * 0.0189% (0.17 1.0 0.02 0.02) = 0.000% HA LEU 90 - HN ASN 57 22.64 +/- 4.18 0.126% * 0.0334% (0.30 1.0 0.02 0.02) = 0.000% HA GLU- 18 - HN ASN 57 19.66 +/- 2.75 0.164% * 0.0189% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 1138 (7.63, 7.63, 110.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1140 (2.83, 7.63, 110.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1141 (2.83, 7.05, 110.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1142 (8.95, 8.94, 125.29 ppm): 1 diagonal assignment: * HN ARG+ 22 - HN ARG+ 22 (0.98) kept Peak 1143 (2.93, 8.94, 123.00 ppm): 6 chemical-shift based assignments, quality = 0.467, support = 1.29, residual support = 0.83: HB2 HIS+ 98 - HN PHE 21 8.20 +/- 2.80 37.276% * 55.4843% (0.41 1.53 0.95) = 71.471% kept HA1 GLY 58 - HN PHE 21 11.03 +/- 2.34 19.745% * 39.1003% (0.62 0.72 0.56) = 26.679% kept HB3 ASN 57 - HN PHE 21 13.86 +/- 2.95 11.978% * 2.1455% (0.17 0.14 0.02) = 0.888% kept HB2 CYS 121 - HN PHE 21 15.96 +/- 3.52 9.346% * 1.3477% (0.76 0.02 0.02) = 0.435% kept HE3 LYS+ 60 - HN PHE 21 15.35 +/- 2.88 5.942% * 1.5296% (0.87 0.02 0.02) = 0.314% kept HE3 LYS+ 81 - HN PHE 21 18.17 +/- 6.10 15.712% * 0.3926% (0.22 0.02 0.02) = 0.213% kept Distance limit 5.19 A violated in 11 structures by 1.76 A, kept. Peak 1144 (1.91, 8.94, 123.00 ppm): 13 chemical-shift based assignments, quality = 0.692, support = 3.86, residual support = 46.6: * HB ILE 29 - HN PHE 21 3.83 +/- 1.44 57.944% * 80.7102% (0.69 4.01 48.72) = 95.660% kept HB2 LEU 23 - HN PHE 21 8.16 +/- 0.96 13.325% * 15.2357% (0.87 0.60 1.04) = 4.153% kept HB3 GLU- 56 - HN PHE 21 15.53 +/- 3.02 2.580% * 0.5259% (0.90 0.02 0.02) = 0.028% HG2 GLU- 18 - HN PHE 21 10.37 +/- 0.70 5.238% * 0.2201% (0.37 0.02 0.02) = 0.024% HB2 PRO 112 - HN PHE 21 15.30 +/- 3.29 1.868% * 0.5578% (0.95 0.02 0.02) = 0.021% HB3 ARG+ 53 - HN PHE 21 14.16 +/- 1.65 2.266% * 0.4481% (0.76 0.02 0.02) = 0.021% HB3 GLN 102 - HN PHE 21 14.85 +/- 1.97 1.666% * 0.5659% (0.96 0.02 0.02) = 0.019% HB3 GLN 16 - HN PHE 21 12.72 +/- 2.43 4.268% * 0.2201% (0.37 0.02 0.02) = 0.019% HB2 PRO 116 - HN PHE 21 18.07 +/- 5.51 4.024% * 0.2000% (0.34 0.02 0.02) = 0.016% HD3 LYS+ 63 - HN PHE 21 17.01 +/- 2.52 1.061% * 0.5850% (1.00 0.02 0.02) = 0.013% HG2 PRO 112 - HN PHE 21 14.50 +/- 3.33 2.853% * 0.1756% (0.30 0.02 0.02) = 0.010% HB3 CYS 123 - HN PHE 21 19.97 +/- 4.02 1.270% * 0.3556% (0.61 0.02 0.02) = 0.009% HB2 GLU- 10 - HN PHE 21 17.57 +/- 3.73 1.636% * 0.2000% (0.34 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 1146 (5.35, 8.71, 122.58 ppm): 1 chemical-shift based assignment, quality = 0.56, support = 0.02, residual support = 0.02: HA THR 79 - HN VAL 40 12.78 +/- 6.82 100.000% *100.0000% (0.56 0.02 0.02) = 100.000% kept Distance limit 5.41 A violated in 15 structures by 7.74 A, eliminated. Peak unassigned. Peak 1150 (3.84, 8.21, 118.40 ppm): 9 chemical-shift based assignments, quality = 0.629, support = 0.212, residual support = 0.02: HA LYS+ 117 - HN GLU- 45 18.03 +/- 5.69 9.081% * 51.5811% (0.91 0.26 0.02) = 40.812% kept HB3 SER 41 - HN GLU- 45 6.62 +/- 1.06 36.594% * 8.6867% (0.22 0.18 0.02) = 27.697% kept HD3 PRO 116 - HN GLU- 45 17.09 +/- 6.05 9.419% * 30.0211% (0.64 0.22 0.02) = 24.638% kept HA2 GLY 92 - HN GLU- 45 17.21 +/- 4.25 7.989% * 3.5746% (0.83 0.02 0.02) = 2.488% kept HD3 PRO 86 - HN GLU- 45 15.46 +/- 5.66 11.023% * 2.4229% (0.56 0.02 0.02) = 2.327% kept HB2 SER 85 - HN GLU- 45 14.04 +/- 5.11 8.649% * 0.9528% (0.22 0.02 0.02) = 0.718% kept HA2 GLY 114 - HN GLU- 45 17.61 +/- 6.67 9.346% * 0.8469% (0.20 0.02 0.02) = 0.690% kept HB3 SER 77 - HN GLU- 45 15.96 +/- 3.67 5.480% * 0.8469% (0.20 0.02 0.02) = 0.404% kept HB3 SER 88 - HN GLU- 45 18.37 +/- 4.19 2.419% * 1.0671% (0.25 0.02 0.02) = 0.225% kept Reference assignment not found: HA GLU- 45 - HN GLU- 45 Distance limit 4.68 A violated in 7 structures by 1.46 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. Peak 1151 (0.09, 7.30, 114.60 ppm): 2 chemical-shift based assignments, quality = 0.154, support = 6.39, residual support = 31.5: QG2 VAL 47 - HN ILE 48 2.77 +/- 0.98 93.026% * 99.6134% (0.15 6.39 31.47) = 99.971% kept QG2 VAL 47 - HZ2 TRP 51 8.94 +/- 1.93 6.974% * 0.3866% (0.02 0.21 5.01) = 0.029% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1152 (8.24, 8.24, 123.72 ppm): 1 diagonal assignment: * HN LEU 67 - HN LEU 67 (0.99) kept Peak 1153 (5.56, 9.25, 131.84 ppm): 1 chemical-shift based assignment, quality = 0.523, support = 0.02, residual support = 0.266: HA LEU 67 - HN ILE 100 14.08 +/- 5.09 100.000% *100.0000% (0.52 0.02 0.27) = 100.000% kept Distance limit 5.50 A violated in 19 structures by 8.64 A, eliminated. Peak unassigned. Peak 1154 (4.06, 7.40, 116.14 ppm): 5 chemical-shift based assignments, quality = 0.719, support = 0.946, residual support = 0.878: HB2 SER 49 - HN GLU- 64 10.29 +/- 2.98 30.790% * 53.5328% (0.92 0.83 0.93) = 57.640% kept HB3 SER 49 - HN GLU- 64 10.50 +/- 2.89 29.087% * 35.8176% (0.40 1.27 0.93) = 36.431% kept HB3 SER 85 - HN GLU- 64 15.88 +/- 4.42 17.519% * 7.8909% (0.68 0.16 0.02) = 4.834% kept HB THR 38 - HN GLU- 64 17.02 +/- 3.42 14.052% * 1.4039% (1.00 0.02 0.02) = 0.690% kept HA VAL 125 - HN GLU- 64 20.33 +/- 4.71 8.552% * 1.3548% (0.96 0.02 0.02) = 0.405% kept Reference assignment not found: HA LYS+ 63 - HN GLU- 64 Distance limit 5.50 A violated in 14 structures by 2.95 A, kept. Peak 1156 (3.43, 7.40, 116.14 ppm): 4 chemical-shift based assignments, quality = 0.714, support = 2.42, residual support = 3.97: * HA VAL 62 - HN GLU- 64 4.91 +/- 0.85 58.895% * 55.9137% (0.64 2.72 4.10) = 76.062% kept HA ILE 48 - HN GLU- 64 9.08 +/- 3.27 23.598% * 43.8189% (0.94 1.46 3.59) = 23.884% kept HA VAL 40 - HN GLU- 64 12.75 +/- 3.58 9.314% * 0.1416% (0.22 0.02 0.02) = 0.030% HA VAL 80 - HN GLU- 64 14.32 +/- 5.06 8.193% * 0.1258% (0.20 0.02 0.02) = 0.024% Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Peak 1157 (4.96, 8.87, 121.88 ppm): 5 chemical-shift based assignments, quality = 0.209, support = 2.77, residual support = 10.8: HA SER 69 - HN ILE 68 4.71 +/- 0.24 59.966% * 89.5945% (0.20 2.82 10.99) = 98.159% kept HA HIS+ 98 - HN ILE 68 15.20 +/- 6.15 13.746% * 2.9673% (0.92 0.02 1.30) = 0.745% kept HA ILE 101 - HN ILE 68 14.84 +/- 5.83 13.955% * 2.0794% (0.65 0.02 0.02) = 0.530% kept HA MET 97 - HN ILE 68 16.36 +/- 5.72 8.367% * 2.2080% (0.69 0.02 0.02) = 0.338% kept HA ALA 33 - HN ILE 68 18.34 +/- 5.02 3.966% * 3.1508% (0.98 0.02 0.02) = 0.228% kept Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 1158 (4.92, 8.74, 127.82 ppm): 2 chemical-shift based assignments, quality = 0.411, support = 6.57, residual support = 148.6: O HA ILE 101 - HN ILE 101 2.87 +/- 0.05 92.768% * 99.9574% (0.41 10.0 6.57 148.65) = 99.997% kept HA HIS+ 98 - HN ILE 101 6.87 +/- 0.52 7.232% * 0.0426% (0.17 1.0 0.02 1.17) = 0.003% Reference assignment not found: HA GLN 102 - HN ILE 101 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1159 (4.73, 8.30, 121.53 ppm): 5 chemical-shift based assignments, quality = 0.181, support = 4.83, residual support = 38.4: * O HA VAL 99 - HN VAL 99 2.92 +/- 0.01 87.915% * 92.7280% (0.18 10.0 4.86 38.57) = 99.537% kept HA LYS+ 20 - HN VAL 99 8.40 +/- 2.09 5.460% * 6.6914% (0.70 1.0 0.37 0.65) = 0.446% kept HA2 GLY 30 - HN VAL 99 9.94 +/- 2.07 3.670% * 0.2358% (0.45 1.0 0.02 0.02) = 0.011% HA THR 39 - HN VAL 99 14.63 +/- 2.77 1.259% * 0.2027% (0.39 1.0 0.02 0.02) = 0.003% HA THR 61 - HN VAL 99 13.02 +/- 3.06 1.696% * 0.1421% (0.27 1.0 0.02 0.02) = 0.003% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 1160 (8.96, 8.60, 125.48 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 4.66, residual support = 13.1: * T HN MET 97 - HN LYS+ 20 4.31 +/- 2.02 33.171% * 70.0444% (0.96 10.00 4.65 10.53) = 80.839% kept HN ILE 19 - HN LYS+ 20 4.44 +/- 0.18 21.224% * 13.9248% (0.65 1.00 5.93 33.60) = 10.283% kept HN PHE 21 - HN LYS+ 20 4.42 +/- 0.16 21.860% * 7.5595% (0.53 1.00 3.96 17.77) = 5.749% kept HN THR 96 - HN LYS+ 20 5.83 +/- 1.86 13.319% * 5.4342% (0.65 1.00 2.31 3.46) = 2.518% kept HN ARG+ 22 - HN LYS+ 20 6.52 +/- 0.35 6.965% * 2.0052% (0.73 1.00 0.76 0.02) = 0.486% kept HN LEU 17 - HN LYS+ 20 9.00 +/- 1.10 3.461% * 1.0319% (1.00 1.00 0.28 0.10) = 0.124% kept Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 1161 (4.97, 9.47, 124.72 ppm): 6 chemical-shift based assignments, quality = 0.879, support = 2.42, residual support = 10.7: O HA MET 97 - HN HIS+ 98 2.30 +/- 0.14 61.515% * 63.3110% (0.98 10.0 2.20 5.65) = 76.591% kept O HA HIS+ 98 - HN HIS+ 98 2.86 +/- 0.07 32.548% * 36.5679% (0.56 10.0 3.15 27.38) = 23.407% kept HA PRO 31 - HN HIS+ 98 9.20 +/- 2.67 4.035% * 0.0113% (0.17 1.0 0.02 0.02) = 0.001% HA ALA 33 - HN HIS+ 98 11.78 +/- 2.31 0.593% * 0.0579% (0.89 1.0 0.02 0.02) = 0.001% HA SER 69 - HN HIS+ 98 17.74 +/- 5.71 0.592% * 0.0340% (0.52 1.0 0.02 0.02) = 0.000% HA ILE 101 - HN HIS+ 98 10.32 +/- 0.55 0.716% * 0.0180% (0.28 1.0 0.02 1.17) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 1162 (3.97, 8.60, 125.48 ppm): 3 chemical-shift based assignments, quality = 0.471, support = 0.02, residual support = 0.02: HA1 GLY 92 - HN LYS+ 20 11.71 +/- 2.56 50.285% * 54.3287% (0.57 0.02 0.02) = 71.997% kept HA LEU 74 - HN LYS+ 20 14.88 +/- 3.07 34.312% * 18.9906% (0.20 0.02 0.02) = 17.172% kept HA1 GLY 114 - HN LYS+ 20 18.61 +/- 3.54 15.403% * 26.6807% (0.28 0.02 0.02) = 10.830% kept Distance limit 5.50 A violated in 20 structures by 4.98 A, eliminated. Peak unassigned. Peak 1163 (4.69, 8.60, 125.48 ppm): 7 chemical-shift based assignments, quality = 0.5, support = 0.455, residual support = 1.24: HA THR 39 - HN LYS+ 20 10.23 +/- 3.53 16.281% * 61.5506% (0.41 0.61 1.68) = 71.280% kept HA GLN 16 - HN LYS+ 20 11.55 +/- 1.19 8.935% * 25.1910% (0.87 0.12 0.02) = 16.010% kept HA2 GLY 30 - HN LYS+ 20 6.32 +/- 2.00 35.926% * 1.6804% (0.34 0.02 0.17) = 4.294% kept HA VAL 99 - HN LYS+ 20 9.31 +/- 1.32 16.525% * 3.5771% (0.73 0.02 0.65) = 4.205% kept HA ASN 89 - HN LYS+ 20 14.49 +/- 3.64 9.129% * 3.1868% (0.65 0.02 0.02) = 2.069% kept HA TYR 83 - HN LYS+ 20 14.15 +/- 3.12 8.792% * 2.0252% (0.41 0.02 0.02) = 1.267% kept HA THR 61 - HN LYS+ 20 15.25 +/- 2.45 4.413% * 2.7890% (0.57 0.02 0.02) = 0.875% kept Distance limit 5.18 A violated in 5 structures by 0.90 A, kept. Peak 1164 (9.46, 9.47, 124.72 ppm): 1 diagonal assignment: * HN HIS+ 98 - HN HIS+ 98 (0.76) kept Peak 1165 (8.76, 8.94, 125.29 ppm): 6 chemical-shift based assignments, quality = 0.428, support = 0.179, residual support = 0.103: T HN THR 95 - HN ARG+ 22 10.90 +/- 1.21 18.400% * 93.4004% (0.41 10.00 0.19 0.11) = 94.579% kept HN PHE 34 - HN ARG+ 22 11.91 +/- 1.24 16.262% * 2.4036% (1.00 1.00 0.02 0.02) = 2.151% kept HN ILE 101 - HN ARG+ 22 8.94 +/- 3.67 35.679% * 0.6698% (0.28 1.00 0.02 0.02) = 1.315% kept HN VAL 62 - HN ARG+ 22 13.76 +/- 2.24 10.262% * 2.3248% (0.97 1.00 0.02 0.02) = 1.313% kept HN GLU- 56 - HN ARG+ 22 14.07 +/- 2.43 11.664% * 0.6007% (0.25 1.00 0.02 0.02) = 0.386% kept HN SER 69 - HN ARG+ 22 17.56 +/- 4.74 7.732% * 0.6007% (0.25 1.00 0.02 0.02) = 0.256% kept Distance limit 5.50 A violated in 11 structures by 1.82 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. Peak 1166 (8.94, 8.78, 126.61 ppm): 6 chemical-shift based assignments, quality = 0.853, support = 3.93, residual support = 17.8: * T HN THR 96 - HN THR 95 4.31 +/- 0.30 36.327% * 55.5112% (0.98 10.00 4.55 21.67) = 75.025% kept T HN LEU 17 - HN THR 95 7.89 +/- 2.22 11.710% * 31.8089% (0.67 10.00 1.67 1.51) = 13.858% kept T HN ILE 19 - HN THR 95 5.53 +/- 1.69 26.131% * 9.7217% (0.17 10.00 2.69 14.07) = 9.451% kept HN MET 97 - HN THR 95 5.70 +/- 0.81 18.356% * 2.3536% (0.48 1.00 1.74 2.79) = 1.607% kept T HN ARG+ 22 - HN THR 95 10.90 +/- 1.21 2.378% * 0.5502% (0.97 10.00 0.02 0.11) = 0.049% HN PHE 21 - HN THR 95 9.07 +/- 1.35 5.098% * 0.0544% (0.96 1.00 0.02 0.02) = 0.010% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1167 (7.90, 7.97, 120.59 ppm): 2 chemical-shift based assignments, quality = 0.535, support = 4.42, residual support = 20.4: * HN LYS+ 44 - HN LEU 43 2.80 +/- 0.34 98.033% * 99.6944% (0.54 4.42 20.44) = 99.994% kept HN LEU 90 - HN LEU 43 14.74 +/- 4.59 1.967% * 0.3056% (0.36 0.02 0.02) = 0.006% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 1168 (7.30, 7.32, 122.31 ppm): 1 diagonal assignment: * HN VAL 47 - HN VAL 47 (0.53) kept Peak 1169 (8.73, 7.81, 122.18 ppm): 4 chemical-shift based assignments, quality = 0.941, support = 2.31, residual support = 9.56: * T HN GLU- 56 - HN LYS+ 55 3.16 +/- 0.90 92.124% * 99.6358% (0.94 10.00 2.31 9.56) = 99.989% kept T HN VAL 62 - HN LYS+ 55 13.11 +/- 2.81 2.787% * 0.2345% (0.22 10.00 0.02 0.02) = 0.007% HN ILE 101 - HN LYS+ 55 15.01 +/- 4.10 3.593% * 0.0972% (0.92 1.00 0.02 0.02) = 0.004% HN VAL 40 - HN LYS+ 55 17.51 +/- 3.81 1.497% * 0.0325% (0.31 1.00 0.02 0.02) = 0.001% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 1170 (3.50, 7.32, 122.31 ppm): 3 chemical-shift based assignments, quality = 0.254, support = 1.48, residual support = 8.37: HA LYS+ 44 - HN VAL 47 4.05 +/- 0.69 77.733% * 95.5038% (0.25 1.50 8.45) = 98.982% kept HA1 GLY 30 - HN VAL 47 8.81 +/- 2.47 20.136% * 3.7083% (0.73 0.02 0.02) = 0.996% kept HA1 GLY 26 - HN VAL 47 14.72 +/- 2.40 2.131% * 0.7879% (0.15 0.02 0.02) = 0.022% Reference assignment not found: HA ILE 48 - HN VAL 47 Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 1171 (3.70, 7.79, 118.77 ppm): 4 chemical-shift based assignments, quality = 0.907, support = 0.262, residual support = 0.153: HB2 TRP 51 - HN THR 46 9.04 +/- 2.75 38.673% * 64.0639% (1.00 0.30 0.21) = 71.261% kept HD2 PRO 52 - HN THR 46 9.87 +/- 2.81 31.483% * 27.8423% (0.65 0.20 0.02) = 25.213% kept HA LYS+ 81 - HN THR 46 16.72 +/- 5.21 18.131% * 4.3298% (1.00 0.02 0.02) = 2.258% kept HB3 SER 69 - HN THR 46 17.31 +/- 3.09 11.713% * 3.7641% (0.87 0.02 0.02) = 1.268% kept Distance limit 5.50 A violated in 11 structures by 2.16 A, kept. Not enough total support, support cutoff is 0.48 Peak unassigned. Peak 1172 (9.29, 8.02, 117.84 ppm): 2 chemical-shift based assignments, quality = 0.86, support = 0.604, residual support = 0.263: HN ILE 29 - HN SER 27 6.37 +/- 0.72 30.078% * 74.9456% (0.78 0.89 0.36) = 56.270% kept HN LEU 23 - HN SER 27 4.49 +/- 0.91 69.922% * 25.0544% (0.97 0.24 0.14) = 43.730% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1173 (5.97, 9.29, 130.07 ppm): 1 chemical-shift based assignment, quality = 0.448, support = 0.184, residual support = 0.184: HA ASP- 28 - HN LEU 23 3.81 +/- 1.01 100.000% *100.0000% (0.45 0.18 0.18) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.05 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. Peak 1174 (5.18, 9.30, 121.49 ppm): 1 chemical-shift based assignment, quality = 0.339, support = 1.6, residual support = 7.99: HA ARG+ 22 - HN ILE 29 4.23 +/- 0.80 100.000% *100.0000% (0.34 1.60 7.99) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 1175 (4.72, 8.03, 123.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1176 (3.88, 8.03, 123.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1177 (3.47, 7.90, 118.11 ppm): 5 chemical-shift based assignments, quality = 0.35, support = 3.23, residual support = 6.4: HA VAL 40 - HN LYS+ 44 4.20 +/- 1.16 58.485% * 66.7552% (0.34 3.51 7.04) = 90.770% kept HA1 GLY 30 - HN LYS+ 44 10.01 +/- 3.16 16.258% * 12.6513% (0.44 0.51 0.02) = 4.782% kept HA VAL 80 - HN LYS+ 44 12.58 +/- 4.70 10.375% * 12.8373% (0.37 0.62 0.13) = 3.096% kept HA1 GLY 71 - HN LYS+ 44 18.64 +/- 5.21 7.979% * 4.2550% (0.78 0.10 0.02) = 0.789% kept HD3 PRO 31 - HN LYS+ 44 11.78 +/- 2.85 6.903% * 3.5013% (0.66 0.10 0.02) = 0.562% kept Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Peak 1178 (7.40, 8.74, 120.07 ppm): 2 chemical-shift based assignments, quality = 0.604, support = 2.98, residual support = 10.9: HN GLU- 64 - HN VAL 62 4.80 +/- 1.04 46.637% * 76.7594% (0.77 2.53 4.10) = 74.270% kept HN THR 61 - HN VAL 62 4.41 +/- 0.15 53.363% * 23.2406% (0.14 4.28 30.70) = 25.730% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1179 (8.24, 8.24, 118.99 ppm): 2 diagonal assignments: HN LYS+ 81 - HN LYS+ 81 (0.87) kept HN THR 106 - HN THR 106 (0.56) kept Peak 1180 (3.43, 8.24, 118.99 ppm): 8 chemical-shift based assignments, quality = 0.175, support = 5.6, residual support = 28.2: O HA VAL 80 - HN LYS+ 81 3.48 +/- 0.05 79.521% * 98.2278% (0.17 10.0 5.60 28.17) = 99.944% kept HA VAL 40 - HN LYS+ 81 13.83 +/- 5.37 10.757% * 0.1105% (0.20 1.0 0.02 0.02) = 0.015% HA ILE 48 - HN LYS+ 81 18.06 +/- 5.47 1.955% * 0.4695% (0.84 1.0 0.02 0.02) = 0.012% HA ILE 48 - HN THR 106 17.09 +/- 4.69 2.215% * 0.4092% (0.73 1.0 0.02 0.02) = 0.012% HA VAL 62 - HN LYS+ 81 17.89 +/- 5.98 2.035% * 0.3211% (0.57 1.0 0.02 0.02) = 0.008% HA VAL 62 - HN THR 106 17.81 +/- 5.73 2.211% * 0.2799% (0.50 1.0 0.02 0.02) = 0.008% HA VAL 80 - HN THR 106 21.60 +/- 6.16 0.815% * 0.0856% (0.15 1.0 0.02 0.02) = 0.001% HA VAL 40 - HN THR 106 22.23 +/- 4.15 0.491% * 0.0963% (0.17 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1181 (2.66, 8.24, 118.99 ppm): 8 chemical-shift based assignments, quality = 0.737, support = 4.09, residual support = 21.4: HB3 ASP- 82 - HN LYS+ 81 4.75 +/- 0.36 75.890% * 96.6706% (0.74 4.09 21.39) = 99.837% kept HB3 ASP- 36 - HN LYS+ 81 17.92 +/- 5.39 7.785% * 0.5221% (0.82 0.02 0.02) = 0.055% HA1 GLY 58 - HN LYS+ 81 17.19 +/- 6.43 4.113% * 0.5644% (0.88 0.02 0.02) = 0.032% HE2 LYS+ 120 - HN LYS+ 81 14.94 +/- 4.19 4.838% * 0.4724% (0.74 0.02 0.02) = 0.031% HA1 GLY 58 - HN THR 106 18.32 +/- 4.00 2.731% * 0.4919% (0.77 0.02 0.02) = 0.018% HE2 LYS+ 120 - HN THR 106 21.45 +/- 5.80 2.188% * 0.4118% (0.64 0.02 0.02) = 0.012% HB3 ASP- 82 - HN THR 106 23.05 +/- 7.02 1.929% * 0.4118% (0.64 0.02 0.02) = 0.011% HB3 ASP- 36 - HN THR 106 29.09 +/- 4.64 0.525% * 0.4551% (0.71 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1182 (1.35, 8.24, 118.79 ppm): 21 chemical-shift based assignments, quality = 0.812, support = 5.02, residual support = 63.9: HG3 LYS+ 81 - HN LYS+ 81 3.18 +/- 0.91 47.137% * 85.5377% (0.84 5.17 66.79) = 95.623% kept HG2 LYS+ 78 - HN LYS+ 81 5.98 +/- 1.34 14.954% * 10.7150% (0.30 1.80 1.92) = 3.800% kept QG2 THR 39 - HN LYS+ 81 10.41 +/- 5.88 14.586% * 1.5071% (0.17 0.44 0.02) = 0.521% kept HB3 LEU 17 - HN LYS+ 81 14.36 +/- 5.44 2.735% * 0.3032% (0.77 0.02 0.02) = 0.020% HG3 ARG+ 22 - HN LYS+ 81 19.00 +/- 5.27 1.009% * 0.3306% (0.84 0.02 0.02) = 0.008% HB3 LYS+ 20 - HN LYS+ 81 15.49 +/- 4.56 1.220% * 0.2401% (0.61 0.02 0.02) = 0.007% QB ALA 11 - HN LYS+ 81 17.71 +/- 4.80 1.046% * 0.2261% (0.57 0.02 0.02) = 0.006% HG3 ARG+ 22 - HN THR 106 18.05 +/- 5.96 1.107% * 0.2109% (0.53 0.02 0.02) = 0.006% HB3 LYS+ 20 - HN THR 106 19.96 +/- 4.63 0.506% * 0.1532% (0.39 0.02 0.02) = 0.002% HB3 LEU 17 - HN THR 106 23.78 +/- 5.66 0.273% * 0.1934% (0.49 0.02 0.02) = 0.001% HB3 LEU 17 - HN GLU- 45 13.76 +/- 3.68 2.148% * 0.0201% (0.05 0.02 0.02) = 0.001% HG3 LYS+ 81 - HN THR 106 25.13 +/- 6.15 0.203% * 0.2109% (0.53 0.02 0.02) = 0.001% HG2 LYS+ 78 - HN THR 106 23.10 +/- 6.84 0.493% * 0.0761% (0.19 0.02 0.02) = 0.001% HB3 LYS+ 20 - HN GLU- 45 12.25 +/- 1.88 2.074% * 0.0159% (0.04 0.02 0.02) = 0.001% QG2 THR 39 - HN GLU- 45 7.50 +/- 1.35 6.903% * 0.0046% (0.01 0.02 0.02) = 0.001% HG3 LYS+ 81 - HN GLU- 45 17.28 +/- 5.88 1.153% * 0.0219% (0.06 0.02 0.02) = 0.001% QB ALA 11 - HN THR 106 25.85 +/- 5.48 0.171% * 0.1443% (0.36 0.02 0.02) = 0.001% HG3 ARG+ 22 - HN GLU- 45 14.51 +/- 2.09 0.770% * 0.0219% (0.06 0.02 0.02) = 0.000% QG2 THR 39 - HN THR 106 20.51 +/- 4.07 0.375% * 0.0441% (0.11 0.02 0.02) = 0.000% QB ALA 11 - HN GLU- 45 17.13 +/- 4.31 0.607% * 0.0150% (0.04 0.02 0.02) = 0.000% HG2 LYS+ 78 - HN GLU- 45 17.18 +/- 4.39 0.530% * 0.0079% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1183 (1.28, 8.24, 118.79 ppm): 18 chemical-shift based assignments, quality = 0.874, support = 5.54, residual support = 66.4: HG2 LYS+ 81 - HN LYS+ 81 3.06 +/- 0.72 60.879% * 92.4666% (0.88 5.57 66.79) = 99.470% kept HG2 LYS+ 32 - HN LYS+ 81 15.41 +/- 5.18 4.655% * 5.3748% (0.64 0.44 0.02) = 0.442% kept HG13 ILE 101 - HN LYS+ 81 17.87 +/- 5.89 4.301% * 0.3350% (0.88 0.02 0.02) = 0.025% HB2 LYS+ 55 - HN LYS+ 81 19.19 +/- 6.91 3.605% * 0.2432% (0.64 0.02 0.02) = 0.015% HB3 LEU 74 - HN LYS+ 81 11.37 +/- 2.02 2.097% * 0.3004% (0.79 0.02 0.02) = 0.011% QB ALA 103 - HN THR 106 7.36 +/- 0.74 6.393% * 0.0958% (0.25 0.02 0.02) = 0.011% QB ALA 103 - HN LYS+ 81 18.54 +/- 5.53 2.849% * 0.1502% (0.40 0.02 0.02) = 0.008% HB3 LEU 74 - HN THR 106 18.29 +/- 5.51 1.691% * 0.1917% (0.51 0.02 0.02) = 0.006% HG13 ILE 101 - HN THR 106 11.85 +/- 1.81 1.409% * 0.2137% (0.56 0.02 0.02) = 0.005% HB2 LYS+ 55 - HN THR 106 21.62 +/- 5.30 0.657% * 0.1552% (0.41 0.02 0.02) = 0.002% HG2 LYS+ 32 - HN GLU- 45 11.42 +/- 3.13 3.052% * 0.0161% (0.04 0.02 0.02) = 0.001% HG2 LYS+ 81 - HN THR 106 25.25 +/- 6.36 0.226% * 0.2118% (0.56 0.02 0.02) = 0.001% HG13 ILE 101 - HN GLU- 45 12.94 +/- 3.53 2.024% * 0.0222% (0.06 0.02 0.02) = 0.001% HG2 LYS+ 32 - HN THR 106 22.64 +/- 4.62 0.260% * 0.1552% (0.41 0.02 0.02) = 0.001% HB2 LYS+ 55 - HN GLU- 45 13.44 +/- 3.76 2.055% * 0.0161% (0.04 0.02 0.02) = 0.001% HB3 LEU 74 - HN GLU- 45 13.96 +/- 2.91 1.356% * 0.0199% (0.05 0.02 0.02) = 0.000% HG2 LYS+ 81 - HN GLU- 45 17.25 +/- 5.88 0.915% * 0.0220% (0.06 0.02 0.02) = 0.000% QB ALA 103 - HN GLU- 45 15.10 +/- 3.25 1.574% * 0.0100% (0.03 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 1184 (4.37, 8.28, 120.11 ppm): 33 chemical-shift based assignments, quality = 0.674, support = 2.07, residual support = 4.35: O HA SER 88 - HN ASN 89 2.92 +/- 0.48 56.430% * 97.0507% (0.67 10.0 2.07 4.36) = 99.817% kept HA ALA 91 - HN ASN 89 6.92 +/- 1.07 7.447% * 1.0640% (0.79 1.0 0.19 0.02) = 0.144% kept HA ALA 37 - HN ASN 89 13.86 +/- 5.86 4.812% * 0.1385% (0.96 1.0 0.02 0.02) = 0.012% HA SER 88 - HN GLN 16 14.92 +/- 5.58 3.573% * 0.0703% (0.49 1.0 0.02 0.02) = 0.005% HA ALA 37 - HN GLN 16 13.73 +/- 3.72 2.141% * 0.1003% (0.70 1.0 0.02 0.02) = 0.004% HA ALA 91 - HN GLN 16 11.66 +/- 3.86 2.496% * 0.0819% (0.57 1.0 0.02 0.02) = 0.004% HA ALA 91 - HN GLU- 12 13.71 +/- 6.04 10.670% * 0.0170% (0.12 1.0 0.02 0.02) = 0.003% HA LYS+ 60 - HN GLN 16 21.87 +/- 6.13 0.779% * 0.1023% (0.71 1.0 0.02 0.02) = 0.001% HA THR 95 - HN GLN 16 10.85 +/- 2.22 2.382% * 0.0285% (0.20 1.0 0.02 0.15) = 0.001% HB THR 61 - HN GLN 16 20.95 +/- 4.92 0.520% * 0.0918% (0.64 1.0 0.02 0.02) = 0.001% HB THR 61 - HN ASN 89 21.92 +/- 4.80 0.367% * 0.1267% (0.88 1.0 0.02 0.02) = 0.001% HA TRP 51 - HN ASN 89 23.06 +/- 5.60 0.303% * 0.1410% (0.98 1.0 0.02 0.02) = 0.001% HA THR 95 - HN ASN 89 13.28 +/- 2.21 1.033% * 0.0393% (0.27 1.0 0.02 0.02) = 0.001% HA LYS+ 60 - HN ASN 89 23.25 +/- 5.10 0.261% * 0.1413% (0.98 1.0 0.02 0.02) = 0.001% HA TRP 51 - HN GLN 16 21.14 +/- 4.79 0.325% * 0.1021% (0.71 1.0 0.02 0.02) = 0.001% HA SER 27 - HN ASN 89 22.78 +/- 4.07 0.203% * 0.1364% (0.95 1.0 0.02 0.02) = 0.001% HA2 GLY 26 - HN ASN 89 23.01 +/- 4.09 0.206% * 0.1131% (0.79 1.0 0.02 0.02) = 0.000% HA SER 27 - HN GLN 16 19.93 +/- 2.12 0.236% * 0.0988% (0.69 1.0 0.02 0.02) = 0.000% HA2 GLY 26 - HN GLN 16 20.89 +/- 3.00 0.270% * 0.0819% (0.57 1.0 0.02 0.02) = 0.000% HA SER 88 - HN GLU- 12 16.98 +/- 7.36 1.460% * 0.0146% (0.10 1.0 0.02 0.02) = 0.000% HA ALA 37 - HN GLU- 12 16.73 +/- 4.58 0.988% * 0.0208% (0.14 1.0 0.02 0.02) = 0.000% HA ASN 57 - HN GLN 16 23.09 +/- 4.78 0.358% * 0.0316% (0.22 1.0 0.02 0.02) = 0.000% HA ASN 57 - HN ASN 89 23.62 +/- 4.41 0.171% * 0.0436% (0.30 1.0 0.02 0.02) = 0.000% HA THR 95 - HN GLU- 12 14.50 +/- 4.00 1.238% * 0.0059% (0.04 1.0 0.02 0.02) = 0.000% HA LYS+ 60 - HN GLU- 12 25.62 +/- 6.05 0.220% * 0.0212% (0.15 1.0 0.02 0.02) = 0.000% HA PRO 104 - HN ASN 89 26.47 +/- 5.62 0.138% * 0.0280% (0.19 1.0 0.02 0.02) = 0.000% HB THR 61 - HN GLU- 12 25.24 +/- 5.19 0.195% * 0.0190% (0.13 1.0 0.02 0.02) = 0.000% HA SER 27 - HN GLU- 12 22.96 +/- 3.45 0.170% * 0.0205% (0.14 1.0 0.02 0.02) = 0.000% HA TRP 51 - HN GLU- 12 24.38 +/- 5.37 0.148% * 0.0211% (0.15 1.0 0.02 0.02) = 0.000% HA2 GLY 26 - HN GLU- 12 23.79 +/- 3.26 0.149% * 0.0170% (0.12 1.0 0.02 0.02) = 0.000% HA PRO 104 - HN GLN 16 27.08 +/- 4.39 0.114% * 0.0203% (0.14 1.0 0.02 0.02) = 0.000% HA ASN 57 - HN GLU- 12 26.35 +/- 4.84 0.122% * 0.0065% (0.05 1.0 0.02 0.02) = 0.000% HA PRO 104 - HN GLU- 12 30.97 +/- 4.59 0.075% * 0.0042% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1186 (8.30, 8.29, 124.59 ppm): 1 diagonal assignment: HN ALA 91 - HN ALA 91 (0.91) kept Peak 1187 (7.32, 8.96, 124.53 ppm): 21 chemical-shift based assignments, quality = 0.474, support = 3.66, residual support = 36.3: QD PHE 34 - HN ILE 19 3.54 +/- 1.03 30.698% * 17.4099% (0.32 4.62 54.64) = 44.626% kept QD PHE 34 - HN LEU 17 6.70 +/- 1.91 11.389% * 22.5565% (0.92 2.07 1.75) = 21.451% kept QE PHE 34 - HN ILE 19 4.29 +/- 1.12 19.103% * 10.0175% (0.17 5.05 54.64) = 15.979% kept HN ARG+ 84 - HN LEU 17 13.63 +/- 5.54 5.195% * 15.7340% (0.98 1.36 2.69) = 6.825% kept HZ PHE 34 - HN ILE 19 5.86 +/- 1.11 7.885% * 7.0817% (0.17 3.57 54.64) = 4.663% kept QE PHE 34 - HN LEU 17 7.72 +/- 1.73 4.329% * 8.6827% (0.49 1.51 1.75) = 3.139% kept HZ PHE 34 - HN LEU 17 9.44 +/- 2.17 3.136% * 9.0702% (0.49 1.58 1.75) = 2.375% kept HN VAL 47 - HN LEU 17 14.21 +/- 3.34 0.828% * 5.0222% (0.96 0.44 0.02) = 0.347% kept HN ARG+ 84 - HN ILE 19 13.25 +/- 4.08 1.902% * 1.8017% (0.34 0.45 0.02) = 0.286% kept HN VAL 47 - HN ILE 19 10.57 +/- 1.82 1.480% * 2.1060% (0.33 0.53 0.02) = 0.260% kept QD PHE 34 - HN THR 96 8.66 +/- 1.91 3.069% * 0.0427% (0.18 0.02 0.02) = 0.011% HN ILE 48 - HN LEU 17 15.54 +/- 3.46 1.108% * 0.1058% (0.45 0.02 0.02) = 0.010% QE PHE 34 - HN THR 96 9.05 +/- 2.18 2.698% * 0.0225% (0.10 0.02 0.02) = 0.005% HN ILE 48 - HN ILE 19 11.98 +/- 2.05 1.497% * 0.0366% (0.15 0.02 0.02) = 0.005% HZ2 TRP 51 - HN LEU 17 18.84 +/- 3.39 0.405% * 0.1148% (0.49 0.02 0.02) = 0.004% HN ARG+ 84 - HN THR 96 15.15 +/- 4.42 0.949% * 0.0453% (0.19 0.02 0.02) = 0.004% HZ PHE 34 - HN THR 96 10.75 +/- 2.54 1.742% * 0.0225% (0.10 0.02 0.02) = 0.003% HN VAL 47 - HN THR 96 14.72 +/- 2.37 0.758% * 0.0446% (0.19 0.02 0.02) = 0.003% HZ2 TRP 51 - HN ILE 19 15.36 +/- 1.44 0.559% * 0.0397% (0.17 0.02 0.02) = 0.002% HZ2 TRP 51 - HN THR 96 15.93 +/- 1.91 0.647% * 0.0225% (0.10 0.02 0.02) = 0.001% HN ILE 48 - HN THR 96 15.58 +/- 2.60 0.623% * 0.0207% (0.09 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1188 (4.91, 8.96, 124.53 ppm): 3 chemical-shift based assignments, quality = 0.0626, support = 5.69, residual support = 107.4: O HA ILE 19 - HN ILE 19 2.89 +/- 0.05 75.875% * 92.6782% (0.06 10.0 5.75 108.96) = 98.520% kept HA ILE 19 - HN THR 96 5.76 +/- 1.75 18.421% * 5.0243% (0.03 1.0 2.05 0.51) = 1.297% kept HA ILE 19 - HN LEU 17 7.46 +/- 0.99 5.704% * 2.2976% (0.17 1.0 0.18 1.94) = 0.184% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1189 (4.36, 8.96, 124.53 ppm): 24 chemical-shift based assignments, quality = 0.637, support = 0.0946, residual support = 0.0983: HB THR 61 - HN LEU 17 19.13 +/- 4.58 4.330% * 21.0075% (0.99 0.08 0.02) = 22.763% kept HA LYS+ 60 - HN LEU 17 20.27 +/- 5.80 4.598% * 18.2048% (0.83 0.08 0.02) = 20.951% kept HA SER 27 - HN ILE 19 14.74 +/- 1.29 3.019% * 21.7897% (0.25 0.32 0.02) = 16.462% kept HA ALA 37 - HN LEU 17 12.28 +/- 3.44 8.062% * 4.0141% (0.72 0.02 0.02) = 8.099% kept HA ALA 91 - HN LEU 17 10.87 +/- 3.44 10.043% * 2.4783% (0.45 0.02 1.28) = 6.229% kept HA TRP 51 - HN LEU 17 19.00 +/- 4.54 3.079% * 4.7950% (0.87 0.02 0.02) = 3.695% kept HA SER 88 - HN LEU 17 13.96 +/- 4.78 7.792% * 1.8856% (0.34 0.02 0.02) = 3.677% kept HA ALA 37 - HN ILE 19 10.55 +/- 1.90 8.389% * 1.4411% (0.26 0.02 0.02) = 3.026% kept HA2 GLY 26 - HN LEU 17 18.69 +/- 3.23 1.688% * 5.5156% (1.00 0.02 0.02) = 2.330% kept HA ALA 91 - HN ILE 19 11.45 +/- 2.77 8.142% * 0.8898% (0.16 0.02 0.02) = 1.813% kept HA SER 27 - HN LEU 17 17.79 +/- 2.36 1.699% * 3.7971% (0.69 0.02 0.02) = 1.614% kept HB THR 61 - HN ILE 19 16.49 +/- 2.66 2.436% * 1.9670% (0.36 0.02 0.02) = 1.199% kept HA ALA 37 - HN THR 96 14.29 +/- 2.80 5.936% * 0.7611% (0.14 0.02 0.02) = 1.131% kept HA2 GLY 26 - HN ILE 19 15.59 +/- 1.51 2.252% * 1.9802% (0.36 0.02 0.02) = 1.116% kept HA TRP 51 - HN ILE 19 16.02 +/- 2.59 2.276% * 1.7215% (0.31 0.02 0.02) = 0.981% kept HA LYS+ 60 - HN ILE 19 17.80 +/- 3.49 2.078% * 1.6577% (0.30 0.02 0.02) = 0.862% kept HA SER 27 - HN THR 96 14.15 +/- 2.55 3.807% * 0.7200% (0.13 0.02 0.02) = 0.686% kept HA2 GLY 26 - HN THR 96 15.46 +/- 3.01 2.606% * 1.0458% (0.19 0.02 0.02) = 0.682% kept HA ALA 91 - HN THR 96 12.82 +/- 1.64 5.636% * 0.4699% (0.08 0.02 0.02) = 0.663% kept HA SER 88 - HN ILE 19 13.89 +/- 3.35 3.881% * 0.6770% (0.12 0.02 0.02) = 0.657% kept HA LYS+ 60 - HN THR 96 20.40 +/- 3.92 1.696% * 0.8755% (0.16 0.02 0.02) = 0.372% kept HA SER 88 - HN THR 96 15.83 +/- 2.76 3.929% * 0.3575% (0.06 0.02 0.02) = 0.352% kept HB THR 61 - HN THR 96 19.23 +/- 3.49 1.330% * 1.0389% (0.19 0.02 0.02) = 0.346% kept HA TRP 51 - HN THR 96 18.64 +/- 2.26 1.296% * 0.9092% (0.16 0.02 0.02) = 0.295% kept Distance limit 5.50 A violated in 9 structures by 1.27 A, kept. Not enough support, support cutoff is 0.24 Peak unassigned. Peak 1190 (8.30, 8.30, 121.53 ppm): 1 diagonal assignment: HN VAL 99 - HN VAL 99 (0.63) kept Peak 1191 (1.35, 8.30, 121.53 ppm): 6 chemical-shift based assignments, quality = 0.655, support = 3.58, residual support = 12.3: HG3 ARG+ 22 - HN VAL 99 6.03 +/- 4.78 48.215% * 78.1358% (0.69 3.86 13.97) = 87.552% kept HB3 LYS+ 20 - HN VAL 99 8.17 +/- 2.56 25.443% * 20.7633% (0.43 1.63 0.65) = 12.277% kept HB3 LEU 17 - HN VAL 99 13.49 +/- 2.97 9.342% * 0.3521% (0.60 0.02 0.11) = 0.076% HG3 LYS+ 81 - HN VAL 99 18.88 +/- 5.08 6.090% * 0.4050% (0.69 0.02 0.02) = 0.057% HG2 LYS+ 78 - HN VAL 99 18.21 +/- 4.14 7.621% * 0.1079% (0.18 0.02 0.02) = 0.019% QB ALA 11 - HN VAL 99 18.33 +/- 3.84 3.289% * 0.2360% (0.40 0.02 0.02) = 0.018% Distance limit 5.50 A violated in 1 structures by 0.67 A, kept. Peak 1192 (1.21, 8.30, 121.53 ppm): 2 chemical-shift based assignments, quality = 0.601, support = 4.55, residual support = 28.4: HG12 ILE 100 - HN VAL 99 6.42 +/- 0.76 68.528% * 96.8012% (0.60 4.62 28.84) = 98.505% kept HB2 LEU 67 - HN VAL 99 13.29 +/- 5.66 31.472% * 3.1988% (0.82 0.11 0.20) = 1.495% kept Distance limit 5.50 A violated in 1 structures by 0.61 A, kept. Peak 1193 (1.12, 8.25, 118.98 ppm): 10 chemical-shift based assignments, quality = 0.343, support = 3.05, residual support = 8.49: QG2 THR 79 - HN LYS+ 81 2.08 +/- 0.66 87.909% * 85.6063% (0.34 3.06 8.55) = 99.381% kept HD3 LYS+ 111 - HN THR 106 12.19 +/- 4.05 5.189% * 7.8559% (0.75 0.13 0.02) = 0.538% kept QG2 THR 61 - HN THR 106 14.41 +/- 4.52 1.115% * 1.6144% (0.99 0.02 0.02) = 0.024% QG2 THR 61 - HN LYS+ 81 15.41 +/- 4.68 1.693% * 1.0621% (0.65 0.02 0.02) = 0.024% HG3 LYS+ 32 - HN LYS+ 81 15.29 +/- 5.61 2.210% * 0.6871% (0.42 0.02 0.02) = 0.020% QG2 THR 79 - HN THR 106 19.75 +/- 4.94 0.422% * 0.8494% (0.52 0.02 0.02) = 0.005% HD3 LYS+ 111 - HN LYS+ 81 18.72 +/- 4.69 0.387% * 0.8117% (0.50 0.02 0.02) = 0.004% QB ALA 33 - HN LYS+ 81 14.36 +/- 4.17 0.782% * 0.1860% (0.11 0.02 0.02) = 0.002% HG3 LYS+ 32 - HN THR 106 22.63 +/- 4.56 0.138% * 1.0444% (0.64 0.02 0.02) = 0.002% QB ALA 33 - HN THR 106 22.05 +/- 3.88 0.155% * 0.2827% (0.17 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1195 (4.76, 8.25, 118.98 ppm): 2 chemical-shift based assignments, quality = 0.41, support = 0.02, residual support = 0.02: HA ASN 15 - HN LYS+ 81 17.19 +/- 5.84 70.855% * 39.6813% (0.34 0.02 0.02) = 61.529% kept HA ASN 15 - HN THR 106 27.27 +/- 5.22 29.145% * 60.3187% (0.52 0.02 0.02) = 38.471% kept Distance limit 5.50 A violated in 20 structures by 11.00 A, eliminated. Peak unassigned. Peak 1196 (1.38, 8.34, 121.70 ppm): 26 chemical-shift based assignments, quality = 0.0914, support = 3.2, residual support = 12.5: HG3 ARG+ 22 - HN VAL 99 6.03 +/- 4.78 23.445% * 12.9424% (0.03 3.86 13.97) = 35.489% kept HG13 ILE 100 - HN VAL 99 7.38 +/- 0.57 6.691% * 32.9981% (0.05 5.84 28.84) = 25.821% kept HB3 LYS+ 20 - HN VAL 99 8.17 +/- 2.56 9.614% * 11.9376% (0.07 1.63 0.65) = 13.423% kept HG LEU 67 - HN GLU- 109 15.65 +/- 6.25 7.858% * 11.4135% (0.19 0.52 0.02) = 10.489% kept HD3 LYS+ 20 - HN VAL 99 8.07 +/- 3.20 10.134% * 4.0522% (0.10 0.37 0.65) = 4.803% kept HG13 ILE 100 - HN GLU- 109 16.74 +/- 5.76 3.180% * 12.8102% (0.21 0.53 0.02) = 4.764% kept HG13 ILE 68 - HN GLU- 109 16.54 +/- 6.88 6.110% * 5.4178% (0.57 0.08 0.02) = 3.872% kept HG13 ILE 68 - HN VAL 99 15.63 +/- 6.70 7.917% * 0.3006% (0.13 0.02 0.02) = 0.278% kept QB ALA 93 - HN VAL 99 13.43 +/- 1.84 2.123% * 0.8787% (0.05 0.16 0.02) = 0.218% kept QG2 THR 39 - HN GLU- 109 18.31 +/- 4.75 0.908% * 1.2345% (0.55 0.02 0.02) = 0.131% kept HB3 LYS+ 20 - HN GLU- 109 18.73 +/- 6.00 1.507% * 0.6227% (0.28 0.02 0.02) = 0.110% kept HD3 LYS+ 20 - HN GLU- 109 19.24 +/- 6.40 0.903% * 0.9289% (0.41 0.02 0.02) = 0.098% HG LEU 67 - HN VAL 99 13.86 +/- 5.59 7.704% * 0.1028% (0.05 0.02 0.20) = 0.093% QG2 THR 39 - HN VAL 99 12.69 +/- 2.94 2.601% * 0.2908% (0.13 0.02 0.02) = 0.088% HG2 LYS+ 78 - HN GLU- 109 20.76 +/- 6.00 0.565% * 1.0685% (0.48 0.02 0.02) = 0.071% QB ALA 93 - HN GLU- 109 19.77 +/- 4.93 1.049% * 0.4801% (0.21 0.02 0.02) = 0.059% QB ALA 11 - HN GLU- 109 22.96 +/- 6.31 0.703% * 0.6730% (0.30 0.02 0.02) = 0.055% HB3 LEU 17 - HN GLU- 109 21.08 +/- 6.29 0.653% * 0.3948% (0.18 0.02 0.02) = 0.030% HG3 ARG+ 22 - HN GLU- 109 19.05 +/- 6.75 0.696% * 0.2848% (0.13 0.02 0.02) = 0.023% HB3 LEU 17 - HN VAL 99 13.49 +/- 2.97 2.127% * 0.0930% (0.04 0.02 0.11) = 0.023% HG2 LYS+ 78 - HN VAL 99 18.21 +/- 4.14 0.552% * 0.2517% (0.11 0.02 0.02) = 0.016% QB ALA 11 - HN VAL 99 18.33 +/- 3.84 0.642% * 0.1585% (0.07 0.02 0.02) = 0.012% HG3 LYS+ 81 - HN GLU- 109 22.68 +/- 6.15 0.306% * 0.2848% (0.13 0.02 0.02) = 0.010% QB ALA 37 - HN GLU- 109 21.36 +/- 4.14 0.338% * 0.2532% (0.11 0.02 0.02) = 0.010% HG3 LYS+ 81 - HN VAL 99 18.88 +/- 5.08 0.838% * 0.0671% (0.03 0.02 0.02) = 0.007% QB ALA 37 - HN VAL 99 15.60 +/- 2.59 0.835% * 0.0596% (0.03 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 1197 (4.78, 8.06, 119.92 ppm): 4 chemical-shift based assignments, quality = 0.99, support = 2.81, residual support = 9.81: O HA ASN 15 - HN ASN 15 2.47 +/- 0.29 97.607% * 99.8280% (0.99 10.0 2.81 9.81) = 99.998% kept HA ASN 15 - HN MET 118 17.22 +/- 8.68 2.004% * 0.0973% (0.97 1.0 0.02 0.02) = 0.002% HA LEU 23 - HN MET 118 21.85 +/- 4.89 0.231% * 0.0369% (0.37 1.0 0.02 0.02) = 0.000% HA LEU 23 - HN ASN 15 21.77 +/- 1.85 0.158% * 0.0378% (0.37 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1198 (4.42, 8.06, 119.92 ppm): 22 chemical-shift based assignments, quality = 0.623, support = 1.38, residual support = 5.43: O HA HIS+ 14 - HN ASN 15 3.24 +/- 0.30 26.867% * 77.5529% (0.83 10.0 1.22 4.77) = 68.999% kept O HA MET 118 - HN MET 118 2.64 +/- 0.24 46.874% * 19.7929% (0.15 10.0 1.73 6.96) = 30.724% kept HA PRO 116 - HN MET 118 5.92 +/- 0.85 6.290% * 1.0435% (0.59 1.0 0.23 0.02) = 0.217% kept HA HIS+ 14 - HN MET 118 18.46 +/- 9.72 4.122% * 0.1237% (0.81 1.0 0.02 0.02) = 0.017% HA PRO 112 - HN ASN 15 21.07 +/- 7.49 4.496% * 0.0799% (0.53 1.0 0.02 0.02) = 0.012% HA LYS+ 66 - HN MET 118 13.92 +/- 4.39 1.851% * 0.1452% (0.95 1.0 0.02 0.02) = 0.009% HA PRO 112 - HN MET 118 12.31 +/- 2.97 2.286% * 0.0779% (0.51 1.0 0.02 0.02) = 0.006% HA PRO 86 - HN ASN 15 16.96 +/- 5.74 0.758% * 0.1043% (0.69 1.0 0.02 0.02) = 0.003% HA LYS+ 111 - HN MET 118 15.05 +/- 2.86 0.536% * 0.1186% (0.78 1.0 0.02 0.02) = 0.002% HA LYS+ 111 - HN ASN 15 22.92 +/- 6.43 0.485% * 0.1216% (0.80 1.0 0.02 0.02) = 0.002% HA PRO 116 - HN ASN 15 19.44 +/- 7.82 0.533% * 0.0921% (0.61 1.0 0.02 0.02) = 0.002% HA THR 95 - HN MET 118 19.40 +/- 7.76 1.316% * 0.0369% (0.24 1.0 0.02 0.02) = 0.002% HA PRO 86 - HN MET 118 19.46 +/- 5.65 0.417% * 0.1017% (0.67 1.0 0.02 0.02) = 0.001% HA LYS+ 66 - HN ASN 15 19.18 +/- 5.26 0.285% * 0.1489% (0.98 1.0 0.02 0.02) = 0.001% HA MET 118 - HN ASN 15 17.58 +/- 9.09 1.427% * 0.0234% (0.15 1.0 0.02 0.02) = 0.001% HA THR 95 - HN ASN 15 11.89 +/- 2.02 0.719% * 0.0379% (0.25 1.0 0.02 0.02) = 0.001% HB THR 24 - HN MET 118 25.34 +/- 5.89 0.113% * 0.1132% (0.74 1.0 0.02 0.02) = 0.000% HA ASN 57 - HN MET 118 21.38 +/- 6.99 0.282% * 0.0330% (0.22 1.0 0.02 0.02) = 0.000% HA PRO 104 - HN MET 118 22.84 +/- 5.09 0.138% * 0.0505% (0.33 1.0 0.02 0.02) = 0.000% HB THR 24 - HN ASN 15 25.49 +/- 2.04 0.057% * 0.1161% (0.76 1.0 0.02 0.02) = 0.000% HA ASN 57 - HN ASN 15 24.13 +/- 4.59 0.098% * 0.0338% (0.22 1.0 0.02 0.02) = 0.000% HA PRO 104 - HN ASN 15 28.48 +/- 3.85 0.050% * 0.0518% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1199 (4.20, 8.06, 119.92 ppm): 10 chemical-shift based assignments, quality = 0.451, support = 1.23, residual support = 1.9: HA GLU- 12 - HN ASN 15 5.15 +/- 1.86 48.008% * 85.2296% (0.45 1.26 1.94) = 97.888% kept HA GLU- 12 - HN MET 118 18.76 +/-11.36 25.066% * 1.3188% (0.44 0.02 0.02) = 0.791% kept HB3 SER 49 - HN MET 118 20.44 +/- 6.08 8.404% * 2.2111% (0.73 0.02 0.02) = 0.445% kept HA ASP- 82 - HN ASN 15 17.67 +/- 5.39 5.342% * 2.7058% (0.90 0.02 0.02) = 0.346% kept HA ASP- 82 - HN MET 118 16.81 +/- 4.69 4.515% * 2.6380% (0.87 0.02 0.02) = 0.285% kept HA VAL 73 - HN MET 118 13.17 +/- 2.33 3.202% * 1.2093% (0.40 0.02 0.02) = 0.093% HA VAL 73 - HN ASN 15 19.45 +/- 6.30 2.302% * 1.2404% (0.41 0.02 0.02) = 0.068% HB3 SER 49 - HN ASN 15 22.22 +/- 4.17 1.012% * 2.2679% (0.75 0.02 0.02) = 0.055% HA GLU- 109 - HN MET 118 17.92 +/- 3.52 1.409% * 0.5821% (0.19 0.02 0.02) = 0.020% HA GLU- 109 - HN ASN 15 24.52 +/- 6.87 0.742% * 0.5971% (0.20 0.02 0.02) = 0.011% Distance limit 5.50 A violated in 0 structures by 0.15 A, kept. Peak 1200 (2.00, 8.06, 119.92 ppm): 30 chemical-shift based assignments, quality = 0.778, support = 2.34, residual support = 6.85: O HB3 MET 118 - HN MET 118 2.67 +/- 0.56 46.169% * 88.7368% (0.78 10.0 2.37 6.96) = 96.251% kept HB2 HIS+ 14 - HN ASN 15 3.83 +/- 0.48 20.632% * 6.6507% (0.80 1.0 1.46 4.77) = 3.224% kept HG2 PRO 116 - HN MET 118 5.73 +/- 1.14 6.488% * 3.1912% (0.44 1.0 1.28 0.02) = 0.486% kept HB2 HIS+ 14 - HN MET 118 18.07 +/-10.01 2.990% * 0.0887% (0.78 1.0 0.02 0.02) = 0.006% HB2 GLU- 18 - HN MET 118 17.88 +/- 6.86 3.316% * 0.0761% (0.67 1.0 0.02 0.02) = 0.006% HG3 PRO 112 - HN ASN 15 19.82 +/- 7.11 2.845% * 0.0825% (0.73 1.0 0.02 0.02) = 0.006% HB3 MET 118 - HN ASN 15 18.04 +/- 9.39 1.838% * 0.0910% (0.80 1.0 0.02 0.02) = 0.004% HB2 GLU- 18 - HN ASN 15 8.77 +/- 1.83 1.780% * 0.0781% (0.69 1.0 0.02 2.22) = 0.003% HG2 PRO 112 - HN ASN 15 19.84 +/- 6.80 1.430% * 0.0603% (0.53 1.0 0.02 0.02) = 0.002% HG3 PRO 112 - HN MET 118 12.00 +/- 2.60 0.914% * 0.0805% (0.71 1.0 0.02 0.02) = 0.002% HG2 PRO 116 - HN ASN 15 19.06 +/- 9.27 1.119% * 0.0510% (0.45 1.0 0.02 0.02) = 0.001% HG2 PRO 86 - HN ASN 15 17.06 +/- 6.16 0.539% * 0.0986% (0.87 1.0 0.02 0.02) = 0.001% HG2 PRO 112 - HN MET 118 11.85 +/- 2.26 0.859% * 0.0588% (0.52 1.0 0.02 0.02) = 0.001% HG2 PRO 86 - HN MET 118 19.53 +/- 6.49 0.516% * 0.0961% (0.84 1.0 0.02 0.02) = 0.001% HB3 GLU- 10 - HN ASN 15 8.01 +/- 1.36 1.854% * 0.0225% (0.20 1.0 0.02 0.02) = 0.001% HB2 LYS+ 108 - HN MET 118 19.61 +/- 4.36 0.335% * 0.0847% (0.74 1.0 0.02 0.02) = 0.001% HB3 GLU- 75 - HN MET 118 12.99 +/- 2.24 0.758% * 0.0259% (0.23 1.0 0.02 0.02) = 0.000% HB2 LYS+ 108 - HN ASN 15 25.66 +/- 6.35 0.224% * 0.0869% (0.76 1.0 0.02 0.02) = 0.000% HB VAL 73 - HN MET 118 12.68 +/- 2.98 0.734% * 0.0247% (0.22 1.0 0.02 0.02) = 0.000% HG3 PRO 104 - HN MET 118 22.44 +/- 5.23 0.533% * 0.0308% (0.27 1.0 0.02 0.02) = 0.000% HB3 GLU- 10 - HN MET 118 20.15 +/- 9.08 0.700% * 0.0219% (0.19 1.0 0.02 0.02) = 0.000% HB3 PRO 31 - HN ASN 15 13.47 +/- 2.90 0.522% * 0.0283% (0.25 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HN ASN 15 16.62 +/- 5.18 0.533% * 0.0266% (0.23 1.0 0.02 0.02) = 0.000% HB3 GLU- 54 - HN MET 118 24.20 +/- 7.43 0.941% * 0.0150% (0.13 1.0 0.02 0.02) = 0.000% HB3 PRO 31 - HN MET 118 18.99 +/- 5.82 0.454% * 0.0276% (0.24 1.0 0.02 0.02) = 0.000% HB VAL 73 - HN ASN 15 19.25 +/- 6.82 0.392% * 0.0253% (0.22 1.0 0.02 0.02) = 0.000% HB3 GLU- 107 - HN MET 118 22.09 +/- 4.33 0.202% * 0.0456% (0.40 1.0 0.02 0.02) = 0.000% HB3 GLU- 54 - HN ASN 15 24.79 +/- 5.81 0.247% * 0.0154% (0.14 1.0 0.02 0.02) = 0.000% HB3 GLU- 107 - HN ASN 15 27.84 +/- 6.18 0.080% * 0.0467% (0.41 1.0 0.02 0.02) = 0.000% HG3 PRO 104 - HN ASN 15 28.16 +/- 4.00 0.057% * 0.0316% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1201 (1.81, 8.06, 119.92 ppm): 22 chemical-shift based assignments, quality = 0.666, support = 1.66, residual support = 2.23: HD3 LYS+ 117 - HN MET 118 4.13 +/- 0.96 46.058% * 68.5688% (0.67 1.71 2.31) = 96.722% kept HB3 LYS+ 63 - HN MET 118 17.49 +/- 7.21 3.926% * 8.7344% (0.74 0.20 0.02) = 1.050% kept HG3 LYS+ 63 - HN MET 118 17.67 +/- 7.76 3.995% * 6.1899% (0.33 0.31 0.02) = 0.757% kept HB3 ARG+ 84 - HN ASN 15 16.26 +/- 6.29 10.127% * 1.1945% (1.00 0.02 0.02) = 0.370% kept HG2 PRO 31 - HN MET 118 18.98 +/- 6.36 4.140% * 2.6255% (0.37 0.12 0.02) = 0.333% kept HD3 LYS+ 72 - HN MET 118 14.24 +/- 4.01 7.171% * 1.0125% (0.84 0.02 0.02) = 0.222% kept HD3 LYS+ 117 - HN ASN 15 19.20 +/- 9.53 4.185% * 0.8224% (0.69 0.02 0.02) = 0.105% kept HD3 LYS+ 72 - HN ASN 15 21.73 +/- 7.62 3.258% * 1.0385% (0.87 0.02 0.02) = 0.104% kept HB3 ARG+ 84 - HN MET 118 16.97 +/- 4.54 1.518% * 1.1646% (0.97 0.02 0.02) = 0.054% HB2 GLU- 109 - HN MET 118 17.97 +/- 3.88 1.079% * 1.1041% (0.92 0.02 0.02) = 0.036% HB2 GLU- 109 - HN ASN 15 24.84 +/- 7.21 0.847% * 1.1325% (0.94 0.02 0.02) = 0.029% HG2 PRO 31 - HN ASN 15 14.04 +/- 3.35 2.051% * 0.4493% (0.37 0.02 0.02) = 0.028% HG3 LYS+ 108 - HN ASN 15 25.28 +/- 6.60 1.059% * 0.8693% (0.73 0.02 0.02) = 0.028% HB2 PRO 59 - HN MET 118 19.34 +/- 7.46 3.059% * 0.2910% (0.24 0.02 0.02) = 0.027% HB3 LYS+ 63 - HN ASN 15 23.19 +/- 5.79 0.893% * 0.9149% (0.76 0.02 0.02) = 0.025% HB3 LYS+ 108 - HN ASN 15 25.42 +/- 6.33 0.844% * 0.9149% (0.76 0.02 0.02) = 0.024% HG3 LYS+ 108 - HN MET 118 19.51 +/- 4.11 0.848% * 0.8476% (0.71 0.02 0.02) = 0.022% HB3 LYS+ 108 - HN MET 118 19.36 +/- 4.10 0.751% * 0.8920% (0.74 0.02 0.02) = 0.021% HB2 PRO 59 - HN ASN 15 23.05 +/- 6.14 1.658% * 0.2985% (0.25 0.02 0.02) = 0.015% HG3 LYS+ 63 - HN ASN 15 23.28 +/- 6.09 1.058% * 0.4084% (0.34 0.02 0.02) = 0.013% HG3 ARG+ 53 - HN MET 118 22.52 +/- 6.59 0.982% * 0.2599% (0.22 0.02 0.02) = 0.008% HG3 ARG+ 53 - HN ASN 15 23.17 +/- 4.57 0.490% * 0.2665% (0.22 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1202 (2.10, 8.06, 119.92 ppm): 34 chemical-shift based assignments, quality = 0.964, support = 2.23, residual support = 6.95: O HB2 MET 118 - HN MET 118 3.40 +/- 0.33 46.332% * 98.0819% (0.97 10.0 2.24 6.96) = 99.927% kept HB2 MET 118 - HN ASN 15 17.73 +/- 9.32 5.723% * 0.1006% (0.99 1.0 0.02 0.02) = 0.013% HB VAL 65 - HN MET 118 15.25 +/- 5.73 5.223% * 0.0970% (0.95 1.0 0.02 0.02) = 0.011% HB3 LYS+ 120 - HN ASN 15 18.02 +/- 8.32 10.980% * 0.0417% (0.41 1.0 0.02 0.02) = 0.010% HG2 PRO 112 - HN ASN 15 19.84 +/- 6.80 2.697% * 0.0833% (0.82 1.0 0.02 0.02) = 0.005% HB3 LYS+ 120 - HN MET 118 7.78 +/- 0.99 5.195% * 0.0407% (0.40 1.0 0.02 0.02) = 0.005% HB3 PRO 35 - HN ASN 15 11.54 +/- 4.02 5.566% * 0.0299% (0.29 1.0 0.02 0.02) = 0.004% HG2 PRO 112 - HN MET 118 11.85 +/- 2.26 1.866% * 0.0812% (0.80 1.0 0.02 0.02) = 0.003% HB3 GLU- 75 - HN MET 118 12.99 +/- 2.24 1.509% * 0.0989% (0.97 1.0 0.02 0.02) = 0.003% HB3 GLU- 75 - HN ASN 15 16.62 +/- 5.18 1.180% * 0.1015% (1.00 1.0 0.02 0.02) = 0.003% HB2 LYS+ 110 - HN MET 118 16.75 +/- 3.52 0.833% * 0.0858% (0.84 1.0 0.02 0.02) = 0.002% HB3 LEU 43 - HN MET 118 16.84 +/- 4.66 1.096% * 0.0640% (0.63 1.0 0.02 0.02) = 0.002% HD3 LYS+ 110 - HN ASN 15 24.59 +/- 7.55 0.836% * 0.0813% (0.80 1.0 0.02 0.02) = 0.001% HB2 LYS+ 110 - HN ASN 15 23.78 +/- 7.05 0.712% * 0.0880% (0.87 1.0 0.02 0.02) = 0.001% HD3 LYS+ 110 - HN MET 118 18.02 +/- 4.32 0.738% * 0.0792% (0.78 1.0 0.02 0.02) = 0.001% HB VAL 125 - HN MET 118 17.54 +/- 3.66 0.567% * 0.0913% (0.90 1.0 0.02 0.02) = 0.001% HG3 GLU- 64 - HN MET 118 17.27 +/- 4.82 0.653% * 0.0730% (0.72 1.0 0.02 0.02) = 0.001% HB3 LEU 43 - HN ASN 15 15.37 +/- 2.31 0.577% * 0.0657% (0.65 1.0 0.02 0.02) = 0.001% HB VAL 65 - HN ASN 15 21.11 +/- 5.52 0.343% * 0.0995% (0.98 1.0 0.02 0.02) = 0.001% HB VAL 87 - HN ASN 15 17.50 +/- 5.74 0.730% * 0.0417% (0.41 1.0 0.02 0.02) = 0.001% HB VAL 87 - HN MET 118 20.68 +/- 6.77 0.733% * 0.0407% (0.40 1.0 0.02 0.02) = 0.001% HB VAL 125 - HN ASN 15 26.22 +/- 7.73 0.284% * 0.0937% (0.92 1.0 0.02 0.02) = 0.001% HB3 PRO 35 - HN MET 118 19.30 +/- 6.73 0.869% * 0.0292% (0.29 1.0 0.02 0.02) = 0.001% HG2 GLU- 64 - HN MET 118 17.13 +/- 4.98 0.678% * 0.0350% (0.34 1.0 0.02 0.02) = 0.001% HG3 GLU- 64 - HN ASN 15 22.78 +/- 4.93 0.254% * 0.0749% (0.74 1.0 0.02 0.02) = 0.000% HB VAL 62 - HN MET 118 17.78 +/- 6.23 1.023% * 0.0173% (0.17 1.0 0.02 0.02) = 0.000% HB VAL 62 - HN ASN 15 22.28 +/- 5.53 0.683% * 0.0178% (0.17 1.0 0.02 0.02) = 0.000% HB ILE 101 - HN MET 118 19.98 +/- 5.43 0.472% * 0.0247% (0.24 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN MET 118 20.06 +/- 5.38 0.498% * 0.0195% (0.19 1.0 0.02 0.02) = 0.000% HG2 GLU- 64 - HN ASN 15 22.79 +/- 4.98 0.236% * 0.0359% (0.35 1.0 0.02 0.02) = 0.000% HB VAL 105 - HN MET 118 22.62 +/- 5.10 0.335% * 0.0196% (0.19 1.0 0.02 0.02) = 0.000% HB ILE 101 - HN ASN 15 22.44 +/- 3.10 0.218% * 0.0253% (0.25 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN ASN 15 22.13 +/- 4.08 0.256% * 0.0200% (0.20 1.0 0.02 0.02) = 0.000% HB VAL 105 - HN ASN 15 28.53 +/- 5.00 0.105% * 0.0201% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1203 (8.26, 8.26, 120.16 ppm): 3 diagonal assignments: HN GLN 16 - HN GLN 16 (0.76) kept HN GLU- 12 - HN GLU- 12 (0.45) kept HN ASN 89 - HN ASN 89 (0.23) kept Peak 1204 (4.78, 8.26, 120.16 ppm): 6 chemical-shift based assignments, quality = 0.859, support = 3.38, residual support = 7.09: O HA ASN 15 - HN GLN 16 2.96 +/- 0.45 78.421% * 97.2021% (0.86 10.0 3.40 7.12) = 99.348% kept HA ASN 15 - HN GLU- 12 6.95 +/- 2.31 18.966% * 2.6296% (0.69 1.0 0.68 1.94) = 0.650% kept HA ASN 15 - HN ASN 89 14.18 +/- 4.78 1.757% * 0.0668% (0.59 1.0 0.02 0.02) = 0.002% HA LEU 23 - HN GLN 16 20.51 +/- 2.69 0.363% * 0.0408% (0.36 1.0 0.02 0.02) = 0.000% HA LEU 23 - HN ASN 89 22.01 +/- 3.48 0.305% * 0.0280% (0.25 1.0 0.02 0.02) = 0.000% HA LEU 23 - HN GLU- 12 24.05 +/- 2.86 0.188% * 0.0326% (0.29 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1207 (8.49, 8.49, 124.44 ppm): 3 diagonal assignments: HN GLU- 10 - HN GLU- 10 (0.84) kept HN GLU- 18 - HN GLU- 18 (0.67) kept HN GLU- 107 - HN GLU- 107 (0.04) kept Peak 1208 (4.24, 8.49, 124.44 ppm): 51 chemical-shift based assignments, quality = 0.72, support = 3.7, residual support = 27.9: O HA GLU- 10 - HN GLU- 10 2.88 +/- 0.03 21.692% * 50.3199% (0.87 10.0 2.73 16.68) = 48.906% kept O HA GLU- 18 - HN GLU- 18 2.78 +/- 0.12 24.327% * 38.7861% (0.67 10.0 5.15 45.64) = 42.276% kept O HA GLU- 107 - HN GLU- 107 2.62 +/- 0.26 29.371% * 6.3095% (0.11 10.0 2.19 4.77) = 8.303% kept HA ALA 11 - HN GLU- 10 5.69 +/- 0.43 3.021% * 2.1813% (0.63 1.0 1.19 6.79) = 0.295% kept HA LYS+ 108 - HN GLU- 107 5.15 +/- 0.82 5.364% * 0.7474% (0.18 1.0 1.44 5.37) = 0.180% kept HA GLU- 18 - HN GLU- 10 11.53 +/- 4.53 0.908% * 0.5803% (0.73 1.0 0.28 0.02) = 0.024% HA GLU- 10 - HN GLU- 18 11.38 +/- 3.68 0.834% * 0.0463% (0.80 1.0 0.02 0.02) = 0.002% HA ASN 76 - HN GLU- 18 14.57 +/- 5.04 1.165% * 0.0300% (0.52 1.0 0.02 0.02) = 0.002% HA ALA 11 - HN GLU- 18 11.58 +/- 2.96 1.036% * 0.0337% (0.58 1.0 0.02 0.02) = 0.002% HA ASN 119 - HN GLU- 18 15.58 +/- 7.85 1.047% * 0.0282% (0.49 1.0 0.02 0.02) = 0.001% HA GLU- 12 - HN GLU- 10 7.77 +/- 1.12 1.508% * 0.0189% (0.33 1.0 0.02 0.02) = 0.001% HA ALA 42 - HN GLU- 10 18.51 +/- 6.94 0.533% * 0.0466% (0.80 1.0 0.02 0.02) = 0.001% HA ALA 42 - HN GLU- 18 12.45 +/- 3.04 0.568% * 0.0429% (0.74 1.0 0.02 0.02) = 0.001% HA ASN 119 - HN GLU- 10 19.30 +/- 9.09 0.689% * 0.0306% (0.53 1.0 0.02 0.02) = 0.001% HA PRO 59 - HN GLU- 18 18.74 +/- 4.47 0.365% * 0.0429% (0.74 1.0 0.02 0.02) = 0.001% HA GLU- 75 - HN GLU- 18 13.50 +/- 5.52 1.072% * 0.0143% (0.25 1.0 0.02 0.02) = 0.001% HA GLU- 109 - HN GLU- 107 7.19 +/- 1.07 1.770% * 0.0071% (0.12 1.0 0.02 0.02) = 0.001% HA GLU- 12 - HN GLU- 18 11.30 +/- 2.41 0.642% * 0.0174% (0.30 1.0 0.02 0.02) = 0.001% HA LYS+ 108 - HN GLU- 18 21.50 +/- 5.54 0.156% * 0.0463% (0.80 1.0 0.02 0.02) = 0.000% HA SER 49 - HN GLU- 18 16.50 +/- 2.69 0.172% * 0.0403% (0.70 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HN GLU- 18 21.14 +/- 5.03 0.123% * 0.0463% (0.80 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HN GLU- 10 26.43 +/- 8.35 0.110% * 0.0503% (0.87 1.0 0.02 0.02) = 0.000% HA ASN 76 - HN GLU- 10 20.42 +/- 5.73 0.160% * 0.0326% (0.56 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN GLU- 10 25.02 +/- 6.48 0.091% * 0.0466% (0.80 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN GLU- 10 27.42 +/- 7.22 0.083% * 0.0503% (0.87 1.0 0.02 0.02) = 0.000% HA GLU- 109 - HN GLU- 18 20.75 +/- 5.42 0.127% * 0.0319% (0.55 1.0 0.02 0.02) = 0.000% HA SER 49 - HN GLU- 10 23.22 +/- 5.65 0.077% * 0.0437% (0.76 1.0 0.02 0.02) = 0.000% HA GLU- 109 - HN GLU- 10 26.46 +/- 7.63 0.093% * 0.0346% (0.60 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN GLU- 18 17.21 +/- 3.22 0.157% * 0.0187% (0.32 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HN GLU- 18 20.61 +/- 4.26 0.095% * 0.0263% (0.45 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HN GLU- 10 19.85 +/- 5.36 0.145% * 0.0156% (0.27 1.0 0.02 0.02) = 0.000% HA GLU- 107 - HN GLU- 18 23.25 +/- 5.60 0.079% * 0.0282% (0.49 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HN GLU- 107 23.24 +/- 6.24 0.214% * 0.0104% (0.18 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN GLU- 10 24.00 +/- 5.94 0.097% * 0.0203% (0.35 1.0 0.02 0.02) = 0.000% HA SER 49 - HN GLU- 107 17.58 +/- 5.97 0.210% * 0.0090% (0.16 1.0 0.02 0.02) = 0.000% HA ALA 42 - HN GLU- 107 21.79 +/- 6.03 0.197% * 0.0096% (0.17 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HN GLU- 18 17.87 +/- 3.53 0.138% * 0.0129% (0.22 1.0 0.02 0.02) = 0.000% HA GLU- 107 - HN GLU- 10 29.09 +/- 8.00 0.053% * 0.0306% (0.53 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HN GLU- 10 26.32 +/- 7.07 0.054% * 0.0286% (0.49 1.0 0.02 0.02) = 0.000% HA GLU- 18 - HN GLU- 107 23.28 +/- 5.32 0.132% * 0.0087% (0.15 1.0 0.02 0.02) = 0.000% HA ASN 76 - HN GLU- 107 18.60 +/- 6.02 0.165% * 0.0067% (0.12 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN GLU- 107 16.73 +/- 6.16 0.250% * 0.0042% (0.07 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN GLU- 107 19.37 +/- 3.47 0.098% * 0.0096% (0.17 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HN GLU- 107 16.55 +/- 5.97 0.292% * 0.0029% (0.05 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HN GLU- 10 25.03 +/- 5.63 0.057% * 0.0140% (0.24 1.0 0.02 0.02) = 0.000% HA ASN 119 - HN GLU- 107 20.89 +/- 3.74 0.099% * 0.0063% (0.11 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HN GLU- 107 22.37 +/- 4.72 0.093% * 0.0059% (0.10 1.0 0.02 0.02) = 0.000% HA GLU- 10 - HN GLU- 107 29.59 +/- 7.47 0.048% * 0.0104% (0.18 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HN GLU- 107 17.62 +/- 4.18 0.138% * 0.0032% (0.06 1.0 0.02 0.02) = 0.000% HA ALA 11 - HN GLU- 107 29.82 +/- 7.67 0.045% * 0.0076% (0.13 1.0 0.02 0.02) = 0.000% HA GLU- 12 - HN GLU- 107 29.52 +/- 7.07 0.037% * 0.0039% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1209 (4.38, 8.93, 124.84 ppm): 24 chemical-shift based assignments, quality = 0.301, support = 3.45, residual support = 21.7: O HA THR 95 - HN THR 96 2.26 +/- 0.08 79.446% * 97.3925% (0.30 10.0 3.45 21.67) = 99.981% kept HA SER 27 - HN THR 96 14.15 +/- 2.55 0.738% * 0.2589% (0.80 1.0 0.02 0.02) = 0.002% HA ALA 37 - HN THR 96 14.29 +/- 2.80 0.736% * 0.2595% (0.80 1.0 0.02 0.02) = 0.002% HA ALA 91 - HN THR 96 12.82 +/- 1.64 0.618% * 0.2327% (0.72 1.0 0.02 0.02) = 0.002% HA ALA 37 - HN LEU 17 12.28 +/- 3.44 3.305% * 0.0399% (0.12 1.0 0.02 0.02) = 0.002% HA LYS+ 60 - HN LEU 17 20.27 +/- 5.80 0.709% * 0.1542% (0.12 1.0 0.08 0.02) = 0.001% HB THR 61 - HN LEU 17 19.13 +/- 4.58 0.746% * 0.1225% (0.10 1.0 0.08 0.02) = 0.001% HA2 GLY 26 - HN THR 96 15.46 +/- 3.01 0.483% * 0.1783% (0.55 1.0 0.02 0.02) = 0.001% HA THR 95 - HN LEU 17 8.81 +/- 2.03 5.582% * 0.0150% (0.05 1.0 0.02 1.51) = 0.001% HA SER 88 - HN LEU 17 13.96 +/- 4.78 2.391% * 0.0320% (0.10 1.0 0.02 0.02) = 0.001% HA SER 88 - HN THR 96 15.83 +/- 2.76 0.352% * 0.2078% (0.64 1.0 0.02 0.02) = 0.001% HA LYS+ 60 - HN THR 96 20.40 +/- 3.92 0.227% * 0.2544% (0.79 1.0 0.02 0.02) = 0.001% HA ALA 91 - HN LEU 17 10.87 +/- 3.44 1.539% * 0.0358% (0.11 1.0 0.02 1.28) = 0.001% HA TRP 51 - HN THR 96 18.64 +/- 2.26 0.178% * 0.2504% (0.77 1.0 0.02 0.02) = 0.001% HB THR 61 - HN THR 96 19.23 +/- 3.49 0.190% * 0.2078% (0.64 1.0 0.02 0.02) = 0.001% HA ASN 57 - HN THR 96 20.55 +/- 2.81 0.133% * 0.1067% (0.33 1.0 0.02 0.02) = 0.000% HA TRP 51 - HN LEU 17 19.00 +/- 4.54 0.357% * 0.0385% (0.12 1.0 0.02 0.02) = 0.000% HA PRO 104 - HN THR 96 21.89 +/- 3.62 0.132% * 0.0722% (0.22 1.0 0.02 0.02) = 0.000% HA PRO 112 - HN THR 96 19.45 +/- 4.57 0.232% * 0.0400% (0.12 1.0 0.02 0.02) = 0.000% HA SER 27 - HN LEU 17 17.79 +/- 2.36 0.194% * 0.0398% (0.12 1.0 0.02 0.02) = 0.000% HA PRO 112 - HN LEU 17 18.71 +/- 6.60 1.180% * 0.0062% (0.02 1.0 0.02 0.02) = 0.000% HA2 GLY 26 - HN LEU 17 18.69 +/- 3.23 0.228% * 0.0274% (0.08 1.0 0.02 0.02) = 0.000% HA ASN 57 - HN LEU 17 21.14 +/- 4.67 0.226% * 0.0164% (0.05 1.0 0.02 0.02) = 0.000% HA PRO 104 - HN LEU 17 24.91 +/- 3.97 0.075% * 0.0111% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1210 (8.76, 8.97, 124.78 ppm): 18 chemical-shift based assignments, quality = 0.76, support = 3.29, residual support = 39.7: T HN PHE 34 - HN ILE 19 3.72 +/- 1.54 33.265% * 47.0791% (0.98 10.00 3.43 54.64) = 66.111% kept T HN THR 95 - HN ILE 19 5.53 +/- 1.69 16.849% * 19.3979% (0.40 10.00 2.69 14.07) = 13.797% kept T HN PHE 34 - HN LEU 17 6.15 +/- 2.25 15.079% * 18.0829% (0.38 10.00 2.74 1.75) = 11.511% kept T HN THR 95 - HN THR 96 4.31 +/- 0.30 17.620% * 8.7631% (0.18 10.00 4.55 21.67) = 6.518% kept T HN THR 95 - HN LEU 17 7.89 +/- 2.22 7.783% * 6.2153% (0.15 10.00 1.67 1.51) = 2.042% kept HN VAL 62 - HN LEU 17 18.80 +/- 4.56 1.215% * 0.3071% (0.36 1.00 0.35 0.02) = 0.016% HN PHE 34 - HN THR 96 8.78 +/- 2.06 4.240% * 0.0213% (0.44 1.00 0.02 0.02) = 0.004% HN VAL 62 - HN ILE 19 16.10 +/- 2.73 0.519% * 0.0455% (0.95 1.00 0.02 0.02) = 0.001% HN ILE 101 - HN ILE 19 15.35 +/- 1.50 0.427% * 0.0131% (0.27 1.00 0.02 0.02) = 0.000% HN SER 69 - HN ILE 19 17.20 +/- 3.99 0.425% * 0.0118% (0.24 1.00 0.02 0.02) = 0.000% HN VAL 62 - HN THR 96 19.05 +/- 3.40 0.210% * 0.0206% (0.43 1.00 0.02 0.02) = 0.000% HN GLU- 56 - HN ILE 19 18.85 +/- 2.84 0.235% * 0.0118% (0.24 1.00 0.02 0.02) = 0.000% HN ILE 101 - HN THR 96 14.80 +/- 1.11 0.440% * 0.0059% (0.12 1.00 0.02 0.02) = 0.000% HN SER 69 - HN LEU 17 17.55 +/- 5.77 0.568% * 0.0045% (0.09 1.00 0.02 0.02) = 0.000% HN SER 69 - HN THR 96 18.54 +/- 5.83 0.473% * 0.0053% (0.11 1.00 0.02 0.02) = 0.000% HN ILE 101 - HN LEU 17 18.59 +/- 2.92 0.283% * 0.0050% (0.10 1.00 0.02 0.02) = 0.000% HN GLU- 56 - HN LEU 17 21.76 +/- 4.58 0.218% * 0.0045% (0.09 1.00 0.02 0.02) = 0.000% HN GLU- 56 - HN THR 96 21.19 +/- 2.54 0.150% * 0.0053% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1211 (4.69, 8.97, 124.78 ppm): 24 chemical-shift based assignments, quality = 0.232, support = 5.24, residual support = 34.4: O HA GLN 16 - HN LEU 17 3.52 +/- 0.27 35.274% * 82.3962% (0.23 10.0 5.36 35.23) = 97.473% kept HA GLN 16 - HN ILE 19 8.60 +/- 1.06 3.221% * 10.4751% (0.59 1.0 0.98 0.02) = 1.132% kept HA THR 39 - HN ILE 19 9.33 +/- 3.38 7.429% * 4.0438% (0.19 1.0 1.16 3.66) = 1.008% kept HA ASN 89 - HN LEU 17 12.75 +/- 5.30 7.372% * 0.6611% (0.34 1.0 0.11 0.02) = 0.163% kept HA THR 61 - HN LEU 17 19.01 +/- 5.13 4.561% * 0.6835% (0.12 1.0 0.33 0.02) = 0.105% kept HA ASN 89 - HN ILE 19 12.69 +/- 4.36 2.487% * 0.3172% (0.88 1.0 0.02 0.02) = 0.026% HA TYR 83 - HN LEU 17 13.68 +/- 5.09 7.245% * 0.0933% (0.26 1.0 0.02 0.02) = 0.023% HA TYR 83 - HN ILE 19 13.59 +/- 3.34 2.104% * 0.2429% (0.67 1.0 0.02 0.02) = 0.017% HA2 GLY 30 - HN ILE 19 7.77 +/- 1.45 4.943% * 0.0546% (0.15 1.0 0.02 0.02) = 0.009% HA GLN 16 - HN THR 96 11.80 +/- 2.79 2.166% * 0.0969% (0.27 1.0 0.02 0.02) = 0.007% HA VAL 99 - HN ILE 19 12.04 +/- 1.43 1.060% * 0.1586% (0.44 1.0 0.02 0.02) = 0.006% HA ASN 89 - HN THR 96 14.34 +/- 3.00 1.056% * 0.1433% (0.40 1.0 0.02 0.02) = 0.005% HA2 GLY 30 - HN LEU 17 11.09 +/- 2.89 5.231% * 0.0210% (0.06 1.0 0.02 0.02) = 0.004% HA TYR 83 - HN THR 96 15.44 +/- 4.20 0.975% * 0.1098% (0.30 1.0 0.02 0.02) = 0.004% HA THR 39 - HN LEU 17 12.51 +/- 3.55 3.309% * 0.0269% (0.07 1.0 0.02 0.02) = 0.003% HA THR 39 - HN THR 96 13.81 +/- 3.78 2.716% * 0.0316% (0.09 1.0 0.02 0.02) = 0.003% HA VAL 99 - HN THR 96 11.45 +/- 0.65 1.146% * 0.0716% (0.20 1.0 0.02 0.02) = 0.003% HA THR 61 - HN ILE 19 16.29 +/- 3.10 0.741% * 0.1092% (0.30 1.0 0.02 0.02) = 0.003% HA2 GLY 30 - HN THR 96 10.74 +/- 2.40 2.212% * 0.0247% (0.07 1.0 0.02 0.02) = 0.002% HA LYS+ 120 - HN LEU 17 15.92 +/- 7.28 1.749% * 0.0269% (0.07 1.0 0.02 0.02) = 0.002% HA LYS+ 120 - HN THR 96 18.81 +/- 6.26 1.408% * 0.0316% (0.09 1.0 0.02 0.02) = 0.001% HA VAL 99 - HN LEU 17 15.53 +/- 2.43 0.613% * 0.0609% (0.17 1.0 0.02 0.11) = 0.001% HA LYS+ 120 - HN ILE 19 16.91 +/- 4.66 0.529% * 0.0700% (0.19 1.0 0.02 0.02) = 0.001% HA THR 61 - HN THR 96 19.08 +/- 3.51 0.450% * 0.0493% (0.14 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1212 (1.88, 8.97, 124.78 ppm): 30 chemical-shift based assignments, quality = 0.563, support = 4.87, residual support = 26.5: HB3 GLN 16 - HN LEU 17 2.28 +/- 0.45 44.897% * 23.5152% (0.35 5.41 35.23) = 55.150% kept HG2 GLU- 18 - HN ILE 19 4.29 +/- 1.01 14.484% * 51.3692% (0.90 4.54 13.28) = 38.867% kept HG2 GLU- 18 - HN LEU 17 5.79 +/- 1.37 6.043% * 12.0294% (0.35 2.77 48.32) = 3.797% kept HB VAL 94 - HN ILE 19 6.74 +/- 2.39 11.884% * 2.0534% (0.19 0.85 0.64) = 1.275% kept HB3 GLN 16 - HN ILE 19 7.90 +/- 1.12 1.454% * 5.1355% (0.90 0.45 0.02) = 0.390% kept HB VAL 94 - HN THR 96 6.72 +/- 0.65 2.103% * 2.3972% (0.09 2.19 0.31) = 0.263% kept HB VAL 94 - HN LEU 17 7.40 +/- 2.39 3.506% * 0.7282% (0.07 0.78 18.67) = 0.133% kept HG2 GLU- 18 - HN THR 96 9.08 +/- 2.11 1.453% * 1.1010% (0.41 0.22 0.02) = 0.084% HG3 LYS+ 120 - HN THR 96 19.36 +/- 7.24 1.426% * 0.1023% (0.41 0.02 0.02) = 0.008% HG2 PRO 112 - HN LEU 17 16.86 +/- 6.60 6.096% * 0.0227% (0.09 0.02 0.02) = 0.007% HB2 PRO 112 - HN LEU 17 17.26 +/- 6.73 1.897% * 0.0512% (0.20 0.02 0.02) = 0.005% HB3 GLN 16 - HN THR 96 11.22 +/- 2.52 0.938% * 0.1023% (0.41 0.02 0.02) = 0.005% HG3 LYS+ 120 - HN LEU 17 16.58 +/- 7.80 0.818% * 0.0870% (0.35 0.02 0.02) = 0.004% HG3 LYS+ 120 - HN ILE 19 17.56 +/- 5.42 0.259% * 0.2265% (0.90 0.02 0.02) = 0.003% HB3 CYS 123 - HN ILE 19 20.33 +/- 5.32 0.179% * 0.1781% (0.71 0.02 0.02) = 0.002% HB2 PRO 112 - HN ILE 19 16.67 +/- 3.70 0.184% * 0.1332% (0.53 0.02 0.02) = 0.001% HG2 PRO 112 - HN ILE 19 16.15 +/- 3.78 0.296% * 0.0590% (0.24 0.02 0.02) = 0.001% HB2 PRO 112 - HN THR 96 18.26 +/- 4.77 0.253% * 0.0602% (0.24 0.02 0.02) = 0.001% HB3 ARG+ 53 - HN ILE 19 18.63 +/- 2.66 0.107% * 0.1389% (0.55 0.02 0.02) = 0.001% HB3 CYS 123 - HN THR 96 21.79 +/- 6.09 0.150% * 0.0805% (0.32 0.02 0.02) = 0.001% HB3 CYS 123 - HN LEU 17 19.99 +/- 7.07 0.171% * 0.0684% (0.27 0.02 0.02) = 0.001% HG2 PRO 112 - HN THR 96 17.61 +/- 4.73 0.287% * 0.0266% (0.11 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN ILE 19 19.16 +/- 3.22 0.172% * 0.0430% (0.17 0.02 0.02) = 0.000% HB3 GLN 102 - HN ILE 19 19.62 +/- 1.60 0.089% * 0.0757% (0.30 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN LEU 17 21.04 +/- 5.61 0.405% * 0.0165% (0.07 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN LEU 17 21.43 +/- 4.28 0.083% * 0.0533% (0.21 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN THR 96 21.10 +/- 2.27 0.067% * 0.0627% (0.25 0.02 0.02) = 0.000% HB3 GLN 102 - HN THR 96 19.85 +/- 1.68 0.098% * 0.0342% (0.14 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN THR 96 21.99 +/- 4.12 0.130% * 0.0194% (0.08 0.02 0.02) = 0.000% HB3 GLN 102 - HN LEU 17 22.92 +/- 3.16 0.071% * 0.0291% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1213 (1.70, 8.97, 124.78 ppm): 15 chemical-shift based assignments, quality = 0.513, support = 5.11, residual support = 86.9: HG13 ILE 19 - HN ILE 19 3.87 +/- 0.91 29.491% * 67.7890% (0.63 5.50 108.96) = 71.563% kept HB2 GLN 16 - HN LEU 17 3.13 +/- 0.66 40.870% * 17.2931% (0.20 4.49 35.23) = 25.299% kept HG13 ILE 19 - HN THR 96 7.31 +/- 2.44 9.026% * 7.3263% (0.29 1.32 0.51) = 2.367% kept HB2 GLN 16 - HN ILE 19 8.67 +/- 1.14 2.158% * 4.5441% (0.52 0.45 0.02) = 0.351% kept HG13 ILE 19 - HN LEU 17 8.41 +/- 1.80 4.515% * 1.9487% (0.24 0.41 1.94) = 0.315% kept HG3 ARG+ 84 - HN LEU 17 13.43 +/- 6.59 5.813% * 0.4053% (0.07 0.32 2.69) = 0.084% HG3 ARG+ 84 - HN ILE 19 13.13 +/- 5.22 2.129% * 0.0667% (0.17 0.02 0.02) = 0.005% HB2 GLN 16 - HN THR 96 12.14 +/- 2.80 1.187% * 0.0905% (0.23 0.02 0.02) = 0.004% HB3 LYS+ 81 - HN ILE 19 15.45 +/- 5.67 1.320% * 0.0754% (0.19 0.02 0.02) = 0.004% HD3 LYS+ 55 - HN ILE 19 18.99 +/- 3.48 0.486% * 0.2004% (0.52 0.02 0.02) = 0.003% HD3 LYS+ 55 - HN THR 96 21.32 +/- 3.63 0.329% * 0.0905% (0.23 0.02 0.02) = 0.001% HG3 ARG+ 84 - HN THR 96 14.70 +/- 5.18 0.972% * 0.0301% (0.08 0.02 0.02) = 0.001% HD3 LYS+ 55 - HN LEU 17 21.74 +/- 4.98 0.359% * 0.0770% (0.20 0.02 0.02) = 0.001% HB3 LYS+ 81 - HN LEU 17 15.81 +/- 6.13 0.729% * 0.0289% (0.07 0.02 0.02) = 0.001% HB3 LYS+ 81 - HN THR 96 16.98 +/- 5.63 0.616% * 0.0340% (0.09 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1214 (1.34, 8.97, 124.78 ppm): 18 chemical-shift based assignments, quality = 0.206, support = 6.04, residual support = 108.9: O HB3 LEU 17 - HN LEU 17 3.34 +/- 0.31 37.168% * 58.9505% (0.18 10.0 6.50 122.45) = 87.494% kept HB3 LEU 17 - HN ILE 19 5.94 +/- 1.08 9.061% * 16.8420% (0.48 1.0 2.19 1.94) = 6.094% kept HB3 LYS+ 20 - HN ILE 19 6.21 +/- 0.71 6.157% * 19.8493% (0.30 1.0 4.08 33.60) = 4.880% kept HB3 LYS+ 20 - HN THR 96 6.77 +/- 2.21 12.212% * 2.7887% (0.14 1.0 1.27 3.46) = 1.360% kept QG2 THR 46 - HN ILE 19 8.29 +/- 1.78 3.622% * 0.4466% (0.22 1.0 0.13 0.02) = 0.065% QB ALA 11 - HN LEU 17 8.28 +/- 2.24 9.039% * 0.1281% (0.10 1.0 0.08 0.02) = 0.046% QB ALA 11 - HN ILE 19 10.78 +/- 3.90 3.776% * 0.0877% (0.27 1.0 0.02 0.02) = 0.013% HG3 LYS+ 81 - HN ILE 19 16.32 +/- 5.94 1.014% * 0.1912% (0.59 1.0 0.02 0.02) = 0.008% HB3 LEU 17 - HN THR 96 8.82 +/- 1.76 2.701% * 0.0693% (0.22 1.0 0.02 0.02) = 0.007% HG3 ARG+ 22 - HN ILE 19 12.55 +/- 1.58 0.854% * 0.1912% (0.59 1.0 0.02 0.19) = 0.007% QG2 THR 46 - HN LEU 17 10.94 +/- 3.30 4.952% * 0.0270% (0.08 1.0 0.02 0.02) = 0.005% HG3 ARG+ 22 - HN THR 96 11.18 +/- 2.76 1.474% * 0.0864% (0.27 1.0 0.02 0.11) = 0.005% HB3 LYS+ 20 - HN LEU 17 9.85 +/- 1.86 3.273% * 0.0374% (0.12 1.0 0.02 0.10) = 0.005% HG3 LYS+ 81 - HN THR 96 17.70 +/- 5.97 0.959% * 0.0864% (0.27 1.0 0.02 0.02) = 0.003% QB ALA 11 - HN THR 96 13.20 +/- 4.23 1.620% * 0.0396% (0.12 1.0 0.02 0.02) = 0.003% HG3 LYS+ 81 - HN LEU 17 16.82 +/- 6.59 0.808% * 0.0735% (0.23 1.0 0.02 0.02) = 0.002% QG2 THR 46 - HN THR 96 12.11 +/- 1.66 0.927% * 0.0317% (0.10 1.0 0.02 0.02) = 0.001% HG3 ARG+ 22 - HN LEU 17 16.54 +/- 2.23 0.383% * 0.0735% (0.23 1.0 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1215 (7.37, 6.64, 110.39 ppm): 1 chemical-shift based assignment, quality = 0.447, support = 2.0, residual support = 36.3: O T HE22 GLN 102 - HE21 GLN 102 1.73 +/- 0.00 100.000% *100.0000% (0.45 10.0 10.00 2.00 36.29) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1216 (2.16, 6.81, 111.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1217 (2.17, 7.31, 111.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1218 (2.21, 7.37, 110.39 ppm): 19 chemical-shift based assignments, quality = 0.277, support = 1.91, residual support = 34.8: O HG3 GLN 102 - HE22 GLN 102 3.26 +/- 0.61 42.229% * 84.4002% (0.27 10.0 1.94 36.29) = 95.966% kept HG2 GLU- 64 - HE22 GLN 102 12.21 +/- 6.52 11.966% * 8.1827% (0.43 1.0 1.20 0.43) = 2.636% kept HG3 GLU- 64 - HE22 GLN 102 11.77 +/- 6.08 9.087% * 4.4623% (0.30 1.0 0.92 0.43) = 1.092% kept HB3 GLU- 75 - HE22 GLN 102 16.17 +/- 5.63 6.338% * 0.8959% (0.06 1.0 0.89 0.55) = 0.153% kept HG2 PRO 112 - HE22 GLN 102 14.53 +/- 5.37 4.741% * 0.9331% (0.45 1.0 0.13 0.02) = 0.119% kept HB2 GLU- 50 - HE22 GLN 102 10.73 +/- 3.49 3.063% * 0.1148% (0.36 1.0 0.02 0.02) = 0.009% HB3 PRO 104 - HE22 GLN 102 8.26 +/- 2.05 8.583% * 0.0284% (0.09 1.0 0.02 0.02) = 0.007% HA1 GLY 58 - HE22 GLN 102 11.11 +/- 3.60 4.686% * 0.0518% (0.16 1.0 0.02 0.02) = 0.007% HB VAL 99 - HE22 GLN 102 9.24 +/- 1.82 3.106% * 0.0319% (0.10 1.0 0.02 0.11) = 0.003% HG3 MET 97 - HE22 GLN 102 15.79 +/- 2.21 0.528% * 0.1286% (0.40 1.0 0.02 0.02) = 0.002% HG3 GLU- 56 - HE22 GLN 102 15.77 +/- 4.64 3.094% * 0.0194% (0.06 1.0 0.02 0.02) = 0.002% HB3 PRO 52 - HE22 GLN 102 14.68 +/- 3.96 0.865% * 0.0643% (0.20 1.0 0.02 0.02) = 0.001% HG3 GLU- 109 - HE22 GLN 102 15.03 +/- 3.30 0.781% * 0.0698% (0.22 1.0 0.02 0.02) = 0.001% HG3 GLU- 18 - HE22 GLN 102 20.38 +/- 2.30 0.239% * 0.1041% (0.33 1.0 0.02 0.02) = 0.001% HG3 MET 126 - HE22 GLN 102 26.70 +/- 5.92 0.149% * 0.1384% (0.43 1.0 0.02 0.02) = 0.001% HG3 GLN 16 - HE22 GLN 102 23.48 +/- 2.17 0.142% * 0.1406% (0.44 1.0 0.02 0.02) = 0.001% HG2 MET 126 - HE22 GLN 102 26.98 +/- 6.31 0.149% * 0.0985% (0.31 1.0 0.02 0.02) = 0.000% HB3 PRO 35 - HE22 GLN 102 23.70 +/- 2.73 0.121% * 0.1102% (0.35 1.0 0.02 0.02) = 0.000% HG2 GLN 16 - HE22 GLN 102 23.76 +/- 2.44 0.133% * 0.0251% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1219 (2.07, 7.37, 110.39 ppm): 15 chemical-shift based assignments, quality = 0.424, support = 3.35, residual support = 28.9: HB ILE 101 - HE22 GLN 102 6.22 +/- 1.72 24.948% * 64.5216% (0.45 3.87 34.62) = 83.271% kept HB3 GLU- 75 - HE22 GLN 102 16.17 +/- 5.63 8.843% * 13.9589% (0.42 0.89 0.55) = 6.385% kept HG3 GLU- 64 - HE22 GLN 102 11.77 +/- 6.08 11.030% * 8.2835% (0.24 0.92 0.43) = 4.726% kept HG2 GLU- 64 - HE22 GLN 102 12.21 +/- 6.52 10.658% * 4.0019% (0.09 1.20 0.43) = 2.207% kept HB VAL 62 - HE22 GLN 102 11.99 +/- 4.69 13.602% * 3.0477% (0.43 0.19 0.02) = 2.145% kept HG2 PRO 112 - HE22 GLN 102 14.53 +/- 5.37 10.250% * 1.6651% (0.34 0.13 0.02) = 0.883% kept HB2 LYS+ 110 - HE22 GLN 102 16.26 +/- 4.36 1.754% * 1.3317% (0.27 0.13 0.02) = 0.121% kept HD3 LYS+ 110 - HE22 GLN 102 17.38 +/- 4.61 1.223% * 1.5082% (0.31 0.13 0.02) = 0.095% HB VAL 65 - HE22 GLN 102 14.61 +/- 5.49 1.688% * 0.8216% (0.10 0.22 0.02) = 0.072% HB3 LYS+ 120 - HE22 GLN 102 19.60 +/- 5.78 2.460% * 0.3301% (0.44 0.02 0.02) = 0.042% HA1 GLY 58 - HE22 GLN 102 11.11 +/- 3.60 9.094% * 0.0575% (0.08 0.02 0.02) = 0.027% HB2 MET 118 - HE22 GLN 102 21.88 +/- 5.99 1.672% * 0.1264% (0.17 0.02 0.02) = 0.011% HB2 GLU- 45 - HE22 GLN 102 14.21 +/- 4.26 1.977% * 0.0936% (0.13 0.02 0.02) = 0.010% HB VAL 125 - HE22 GLN 102 24.15 +/- 5.67 0.513% * 0.1772% (0.24 0.02 0.02) = 0.005% HB3 PRO 35 - HE22 GLN 102 23.70 +/- 2.73 0.291% * 0.0750% (0.10 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1220 (2.21, 6.64, 110.39 ppm): 19 chemical-shift based assignments, quality = 0.276, support = 1.8, residual support = 35.4: O HG3 GLN 102 - HE21 GLN 102 3.59 +/- 0.55 39.509% * 87.6460% (0.27 10.0 1.83 36.29) = 97.495% kept HG2 PRO 112 - HE21 GLN 102 14.83 +/- 5.62 8.861% * 4.9267% (0.45 1.0 0.62 0.02) = 1.229% kept HG2 GLU- 64 - HE21 GLN 102 12.53 +/- 6.47 11.886% * 1.7708% (0.43 1.0 0.24 0.43) = 0.593% kept HG3 GLU- 64 - HE21 GLN 102 12.16 +/- 5.96 5.957% * 3.2623% (0.30 1.0 0.61 0.43) = 0.547% kept HB3 GLU- 75 - HE21 GLN 102 16.33 +/- 5.47 2.738% * 1.1542% (0.06 1.0 1.04 0.55) = 0.089% HA1 GLY 58 - HE21 GLN 102 11.45 +/- 3.82 6.748% * 0.0570% (0.16 1.0 0.02 0.02) = 0.011% HB2 GLU- 50 - HE21 GLN 102 11.16 +/- 3.81 2.970% * 0.1265% (0.36 1.0 0.02 0.02) = 0.011% HB3 PRO 104 - HE21 GLN 102 8.46 +/- 2.20 10.610% * 0.0313% (0.09 1.0 0.02 0.02) = 0.009% HB VAL 99 - HE21 GLN 102 9.42 +/- 1.86 5.309% * 0.0352% (0.10 1.0 0.02 0.11) = 0.005% HG3 MET 97 - HE21 GLN 102 15.91 +/- 2.35 0.725% * 0.1416% (0.40 1.0 0.02 0.02) = 0.003% HB3 PRO 52 - HE21 GLN 102 15.02 +/- 4.21 0.980% * 0.0708% (0.20 1.0 0.02 0.02) = 0.002% HG3 GLU- 109 - HE21 GLN 102 15.14 +/- 3.47 0.868% * 0.0769% (0.22 1.0 0.02 0.02) = 0.002% HG3 GLU- 56 - HE21 GLN 102 16.01 +/- 4.92 1.698% * 0.0214% (0.06 1.0 0.02 0.02) = 0.001% HG3 MET 126 - HE21 GLN 102 26.73 +/- 6.17 0.195% * 0.1524% (0.43 1.0 0.02 0.02) = 0.001% HG3 GLU- 18 - HE21 GLN 102 20.60 +/- 2.66 0.253% * 0.1147% (0.33 1.0 0.02 0.02) = 0.001% HG3 GLN 16 - HE21 GLN 102 23.70 +/- 2.43 0.150% * 0.1548% (0.44 1.0 0.02 0.02) = 0.001% HG2 MET 126 - HE21 GLN 102 27.01 +/- 6.55 0.210% * 0.1085% (0.31 1.0 0.02 0.02) = 0.001% HB3 PRO 35 - HE21 GLN 102 23.98 +/- 3.04 0.187% * 0.1214% (0.35 1.0 0.02 0.02) = 0.001% HG2 GLN 16 - HE21 GLN 102 24.00 +/- 2.56 0.147% * 0.0277% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1221 (2.07, 6.64, 110.39 ppm): 15 chemical-shift based assignments, quality = 0.427, support = 3.07, residual support = 26.7: HB ILE 101 - HE21 GLN 102 6.60 +/- 1.70 22.662% * 57.7657% (0.44 3.75 34.62) = 77.052% kept HB VAL 62 - HE21 GLN 102 12.45 +/- 4.89 11.999% * 11.7966% (0.42 0.80 0.02) = 8.331% kept HB3 GLU- 75 - HE21 GLN 102 16.33 +/- 5.47 7.460% * 15.0693% (0.42 1.04 0.55) = 6.617% kept HG2 PRO 112 - HE21 GLN 102 14.83 +/- 5.62 9.934% * 7.3673% (0.34 0.62 0.02) = 4.308% kept HG3 GLU- 64 - HE21 GLN 102 12.16 +/- 5.96 9.768% * 5.0746% (0.24 0.61 0.43) = 2.917% kept HG2 GLU- 64 - HE21 GLN 102 12.53 +/- 6.47 11.679% * 0.7257% (0.09 0.24 0.43) = 0.499% kept HB2 LYS+ 110 - HE21 GLN 102 16.55 +/- 4.65 1.818% * 1.1244% (0.27 0.12 0.02) = 0.120% kept HB3 LYS+ 120 - HE21 GLN 102 19.85 +/- 5.86 2.605% * 0.3047% (0.44 0.02 0.02) = 0.047% HA1 GLY 58 - HE21 GLN 102 11.45 +/- 3.82 11.166% * 0.0531% (0.08 0.02 0.02) = 0.035% HB2 MET 118 - HE21 GLN 102 22.13 +/- 6.49 3.958% * 0.1167% (0.17 0.02 0.02) = 0.027% HD3 LYS+ 110 - HE21 GLN 102 17.67 +/- 4.89 1.346% * 0.2135% (0.31 0.02 0.02) = 0.017% HB2 GLU- 45 - HE21 GLN 102 14.58 +/- 4.52 2.154% * 0.0864% (0.12 0.02 0.02) = 0.011% HB VAL 65 - HE21 GLN 102 14.82 +/- 5.42 2.214% * 0.0692% (0.10 0.02 0.02) = 0.009% HB VAL 125 - HE21 GLN 102 24.22 +/- 5.85 0.836% * 0.1636% (0.24 0.02 0.02) = 0.008% HB3 PRO 35 - HE21 GLN 102 23.98 +/- 3.04 0.399% * 0.0692% (0.10 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 1222 (1.11, 6.64, 110.39 ppm): 4 chemical-shift based assignments, quality = 0.39, support = 0.701, residual support = 1.05: QG2 THR 61 - HE21 GLN 102 9.63 +/- 4.51 41.107% * 65.7442% (0.43 0.75 1.29) = 73.946% kept HD3 LYS+ 111 - HE21 GLN 102 14.89 +/- 6.92 28.606% * 32.1237% (0.27 0.58 0.38) = 25.143% kept QG2 THR 79 - HE21 GLN 102 17.06 +/- 4.34 17.850% * 1.2479% (0.31 0.02 0.02) = 0.609% kept HG3 LYS+ 32 - HE21 GLN 102 18.39 +/- 3.51 12.438% * 0.8843% (0.22 0.02 0.02) = 0.301% kept Distance limit 5.50 A violated in 10 structures by 2.44 A, kept. Peak 1223 (1.12, 7.37, 110.39 ppm): 5 chemical-shift based assignments, quality = 0.423, support = 0.928, residual support = 0.995: QG2 THR 61 - HE22 GLN 102 9.44 +/- 4.27 39.144% * 58.1742% (0.43 1.02 1.29) = 67.644% kept HD3 LYS+ 111 - HE22 GLN 102 14.59 +/- 6.90 26.674% * 40.1026% (0.40 0.75 0.38) = 31.776% kept HG3 LYS+ 32 - HE22 GLN 102 18.12 +/- 3.11 10.293% * 0.9489% (0.36 0.02 0.02) = 0.290% kept QG2 THR 79 - HE22 GLN 102 16.99 +/- 4.63 16.558% * 0.4448% (0.17 0.02 0.02) = 0.219% kept QB ALA 33 - HE22 GLN 102 18.77 +/- 1.75 7.331% * 0.3295% (0.13 0.02 0.02) = 0.072% Distance limit 5.50 A violated in 10 structures by 2.23 A, kept. Peak 1224 (7.05, 7.63, 110.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1225 (7.05, 7.05, 110.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1226 (7.63, 7.06, 110.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1227 (0.92, 7.05, 110.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1228 (0.92, 7.63, 110.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1229 (0.00, 8.97, 124.78 ppm): 3 chemical-shift based assignments, quality = 0.459, support = 5.94, residual support = 101.5: QG2 ILE 19 - HN ILE 19 3.02 +/- 0.73 68.716% * 82.5918% (0.48 6.17 108.96) = 93.139% kept QG2 ILE 19 - HN THR 96 5.84 +/- 1.72 25.001% * 16.4936% (0.22 2.73 0.51) = 6.767% kept QG2 ILE 19 - HN LEU 17 7.09 +/- 1.15 6.283% * 0.9145% (0.18 0.18 1.94) = 0.094% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1230 (6.87, 6.87, 112.96 ppm): 1 diagonal assignment: HD22 ASN 15 - HD22 ASN 15 (0.04) kept Peak 1231 (7.64, 6.87, 112.96 ppm): 4 chemical-shift based assignments, quality = 0.192, support = 0.02, residual support = 0.02: T HD21 ASN 89 - HD22 ASN 15 16.17 +/- 5.65 39.117% * 92.2440% (0.20 10.00 0.02 0.02) = 96.302% kept HN TYR 83 - HD22 ASN 15 18.01 +/- 5.81 33.085% * 1.8296% (0.04 1.00 0.02 0.02) = 1.615% kept HD21 ASN 57 - HD22 ASN 15 25.44 +/- 4.01 12.490% * 4.5000% (0.10 1.00 0.02 0.02) = 1.500% kept HN ASP- 25 - HD22 ASN 15 24.01 +/- 1.68 15.308% * 1.4264% (0.03 1.00 0.02 0.02) = 0.583% kept Distance limit 5.50 A violated in 19 structures by 8.04 A, eliminated. Peak unassigned. Peak 1232 (2.77, 6.87, 112.96 ppm): 3 chemical-shift based assignments, quality = 0.131, support = 0.02, residual support = 0.188: HB2 ASN 119 - HD22 ASN 15 16.76 +/- 9.59 41.810% * 40.1636% (0.13 0.02 0.31) = 57.222% kept HA1 GLY 58 - HD22 ASN 15 22.26 +/- 3.99 17.095% * 50.1499% (0.17 0.02 0.02) = 29.214% kept HE3 LYS+ 20 - HD22 ASN 15 15.76 +/- 2.08 41.094% * 9.6866% (0.03 0.02 0.02) = 13.564% kept Distance limit 5.50 A violated in 16 structures by 6.34 A, eliminated. Peak unassigned. Peak 1233 (0.83, 7.64, 112.96 ppm): 8 chemical-shift based assignments, quality = 0.585, support = 0.801, residual support = 5.29: QD2 LEU 90 - HD21 ASN 89 4.86 +/- 1.51 41.961% * 43.3860% (0.49 1.02 7.38) = 71.661% kept QG1 VAL 13 - HD21 ASN 89 12.83 +/- 6.47 13.989% * 22.7178% (0.99 0.26 0.02) = 12.509% kept QG2 VAL 13 - HD21 ASN 89 12.38 +/- 5.97 13.666% * 18.8023% (0.76 0.28 0.02) = 10.114% kept QD2 LEU 17 - HD21 ASN 89 10.44 +/- 4.35 15.618% * 7.5446% (0.61 0.14 0.02) = 4.638% kept QD2 LEU 67 - HD21 ASN 89 14.11 +/- 4.14 3.750% * 2.6818% (0.25 0.12 0.02) = 0.396% kept QG1 VAL 94 - HD21 ASN 89 11.12 +/- 2.50 6.083% * 1.4564% (0.84 0.02 0.02) = 0.349% kept QD1 ILE 29 - HD21 ASN 89 16.86 +/- 4.42 3.580% * 1.7282% (0.99 0.02 0.02) = 0.244% kept HG2 LYS+ 117 - HD21 ASN 89 21.58 +/- 7.18 1.353% * 1.6828% (0.97 0.02 0.02) = 0.090% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1234 (0.83, 6.87, 112.96 ppm): 8 chemical-shift based assignments, quality = 0.155, support = 0.914, residual support = 3.99: QG2 VAL 13 - HD22 ASN 15 5.87 +/- 1.74 30.689% * 32.1850% (0.14 1.03 4.43) = 50.539% kept QG1 VAL 13 - HD22 ASN 15 7.34 +/- 1.40 15.383% * 34.3106% (0.18 0.85 4.43) = 27.005% kept QG1 VAL 94 - HD22 ASN 15 9.01 +/- 2.60 13.800% * 28.1184% (0.16 0.82 2.57) = 19.855% kept QD2 LEU 17 - HD22 ASN 15 9.10 +/- 1.26 11.180% * 3.1828% (0.11 0.13 2.06) = 1.821% kept HG2 LYS+ 117 - HD22 ASN 15 19.02 +/-10.13 11.026% * 0.7897% (0.18 0.02 0.02) = 0.446% kept QD2 LEU 90 - HD22 ASN 15 12.99 +/- 3.95 7.355% * 0.3983% (0.09 0.02 0.02) = 0.150% kept QD1 ILE 29 - HD22 ASN 15 15.71 +/- 2.25 2.386% * 0.8111% (0.18 0.02 0.02) = 0.099% QD2 LEU 67 - HD22 ASN 15 15.11 +/- 4.72 8.182% * 0.2040% (0.05 0.02 0.02) = 0.085% Distance limit 5.50 A violated in 0 structures by 0.18 A, kept. Not enough quality. Peak unassigned. Peak 1235 (1.58, 8.60, 125.48 ppm): 11 chemical-shift based assignments, quality = 0.916, support = 4.64, residual support = 32.2: HB ILE 19 - HN LYS+ 20 3.88 +/- 0.45 43.427% * 81.8710% (0.92 4.82 33.60) = 95.833% kept HG LEU 17 - HN LYS+ 20 8.22 +/- 1.60 7.063% * 12.7643% (0.90 0.77 0.10) = 2.430% kept HB3 LYS+ 32 - HN LYS+ 20 7.02 +/- 1.96 16.724% * 3.2711% (0.73 0.24 0.43) = 1.475% kept HD3 LYS+ 32 - HN LYS+ 20 7.79 +/- 1.43 6.244% * 0.7996% (0.25 0.17 0.43) = 0.135% kept QB ALA 42 - HN LYS+ 20 9.21 +/- 2.13 7.904% * 0.1792% (0.49 0.02 0.02) = 0.038% HD3 LYS+ 81 - HN LYS+ 20 17.28 +/- 6.40 4.104% * 0.2813% (0.76 0.02 0.02) = 0.031% HG12 ILE 29 - HN LYS+ 20 8.64 +/- 1.29 5.008% * 0.1792% (0.49 0.02 3.01) = 0.024% HG13 ILE 29 - HN LYS+ 20 8.87 +/- 1.53 5.085% * 0.1136% (0.31 0.02 3.01) = 0.016% HB3 LEU 90 - HN LYS+ 20 13.15 +/- 2.70 2.186% * 0.1513% (0.41 0.02 0.02) = 0.009% HD3 LYS+ 60 - HN LYS+ 20 16.74 +/- 3.34 0.855% * 0.3075% (0.83 0.02 0.02) = 0.007% QG2 THR 24 - HN LYS+ 20 12.76 +/- 0.74 1.400% * 0.0820% (0.22 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peaks: selected : 1134 with diagonal assignment : 129 without assignment possibility : 193 with one assignment possibility : 47 with multiple assignment possibilities : 765 with given assignment possibilities : 0 with unique volume contribution : 254 with multiple volume contributions : 558 eliminated by violation filter : 95 Peaks: selected : 1134 without assignment : 320 with assignment : 814 with unique assignment : 350 with multiple assignment : 464 with reference assignment : 651 with identical reference assignment : 261 with compatible reference assignment : 232 with incompatible reference assignment : 113 with additional reference assignment : 45 with additional assignment : 208 Atoms with eliminated volume contribution > 2.5: HN ALA 11 5.0 HN HIS+ 14 6.0 HA ASN 15 11.5 HD22 ASN 15 4.1 HA ILE 19 3.0 HN ARG+ 22 3.0 HA LEU 23 3.3 HN SER 27 4.4 HN LYS+ 66 2.9 HN SER 88 2.5 HD21 ASN 89 3.0 HN HIS+ 98 3.0 HN ILE 100 4.0 HN LYS+ 108 3.0 HN LYS+ 110 3.0 HN LYS+ 113 5.3 HN GLY 114 3.0 HN LYS+ 117 7.1