- 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 1 (4.08, 8.13, 131.91 ppm): 6 chemical-shift based assignments, quality = 0.907, support = 3.99, residual support = 18.2: O HA1 GLY 25 - HN GLY 25 2.76 +/- 0.24 98.994% * 99.7111% (0.91 10.0 3.99 18.23) = 99.999% kept HA THR 106 - HN GLY 25 35.34 +/-12.66 0.217% * 0.0739% (0.67 1.0 0.02 0.02) = 0.000% HB THR 106 - HN GLY 25 35.25 +/-12.60 0.291% * 0.0456% (0.41 1.0 0.02 0.02) = 0.000% HB2 SER 45 - HN GLY 25 23.90 +/- 1.26 0.164% * 0.0777% (0.71 1.0 0.02 0.02) = 0.000% HA1 GLY 40 - HN GLY 25 20.44 +/- 1.54 0.271% * 0.0178% (0.16 1.0 0.02 0.02) = 0.000% HA LYS+ 120 - HN GLY 25 68.74 +/-20.27 0.064% * 0.0739% (0.67 1.0 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 2 (3.57, 8.13, 131.91 ppm): 3 chemical-shift based assignments, quality = 0.755, support = 3.69, residual support = 19.1: O HA2 GLY 25 - HN GLY 25 2.54 +/- 0.26 50.157% * 74.1684% (0.91 10.0 3.23 18.23) = 74.340% kept O HA ALA 24 - HN GLY 25 2.56 +/- 0.27 49.749% * 25.8105% (0.32 10.0 5.01 21.56) = 25.660% kept HD3 PRO 17 - HN GLY 25 21.10 +/- 1.91 0.094% * 0.0210% (0.26 1.0 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 3 (8.13, 8.13, 131.91 ppm): 1 diagonal assignment: HN GLY 25 - HN GLY 25 (0.93) kept Peak 4 (1.94, 8.13, 131.91 ppm): 8 chemical-shift based assignments, quality = 0.288, support = 5.37, residual support = 7.98: HG3 PRO 23 - HN GLY 25 4.52 +/- 0.33 65.832% * 93.9055% (0.29 5.40 8.03) = 99.418% kept HB2 LEU 71 - HN GLY 25 7.13 +/- 1.07 22.152% * 1.1050% (0.91 0.02 0.02) = 0.394% kept HB3 GLU- 19 - HN GLY 25 16.27 +/- 2.39 2.769% * 3.2620% (0.71 0.08 0.02) = 0.145% kept HB3 GLN 56 - HN GLY 25 15.02 +/- 2.23 2.172% * 0.3480% (0.29 0.02 0.02) = 0.012% HB2 LYS+ 33 - HN GLY 25 12.16 +/- 1.36 3.824% * 0.1739% (0.14 0.02 0.02) = 0.011% HB2 MET 46 - HN GLY 25 19.17 +/- 1.66 0.944% * 0.6838% (0.56 0.02 0.02) = 0.010% HB3 GLU- 36 - HN GLY 25 16.91 +/- 1.17 1.360% * 0.3480% (0.29 0.02 0.02) = 0.008% QB GLU- 94 - HN GLY 25 24.75 +/- 6.79 0.948% * 0.1739% (0.14 0.02 0.02) = 0.003% Distance limit 4.12 A violated in 0 structures by 0.32 A, kept. Peak 5 (7.41, 8.13, 131.91 ppm): 4 chemical-shift based assignments, quality = 0.893, support = 7.48, residual support = 38.0: HN MET 26 - HN GLY 25 2.26 +/- 0.50 97.390% * 99.6170% (0.89 7.48 37.97) = 99.998% kept HN LYS+ 66 - HN GLY 25 9.01 +/- 0.74 2.189% * 0.0373% (0.13 0.02 0.02) = 0.001% HE21 GLN 49 - HN GLY 25 16.77 +/- 1.78 0.365% * 0.1562% (0.52 0.02 0.02) = 0.001% HZ2 TRP 117 - HN GLY 25 62.22 +/-20.33 0.056% * 0.1895% (0.64 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 6 (0.63, 8.13, 131.91 ppm): 3 chemical-shift based assignments, quality = 0.74, support = 5.55, residual support = 21.5: QB ALA 24 - HN GLY 25 3.71 +/- 0.18 68.318% * 99.6608% (0.74 5.55 21.56) = 99.934% kept QD1 LEU 31 - HN GLY 25 5.42 +/- 0.96 29.747% * 0.1383% (0.29 0.02 0.02) = 0.060% QD1 ILE 48 - HN GLY 25 12.85 +/- 1.28 1.934% * 0.2009% (0.41 0.02 0.02) = 0.006% Distance limit 3.70 A violated in 0 structures by 0.06 A, kept. Peak 7 (2.35, 8.13, 131.91 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 0.02, residual support = 0.02: HG2 GLU- 60 - HN GLY 25 15.77 +/- 0.88 100.000% *100.0000% (0.92 0.02 0.02) = 100.000% kept Distance limit 4.63 A violated in 20 structures by 11.14 A, eliminated. Peak unassigned. Peak 8 (4.36, 8.13, 131.91 ppm): 8 chemical-shift based assignments, quality = 0.819, support = 4.67, residual support = 15.3: HB2 SER 67 - HN GLY 25 3.64 +/- 0.81 45.083% * 46.5337% (0.92 4.81 18.66) = 65.853% kept HA VAL 4 - HN GLY 25 5.04 +/- 0.55 20.984% * 36.6035% (0.77 4.49 4.43) = 24.110% kept HA LYS+ 69 - HN GLY 25 4.93 +/- 0.88 24.074% * 12.8523% (0.29 4.27 20.30) = 9.712% kept HA LYS+ 66 - HN GLY 25 7.96 +/- 0.91 4.613% * 1.2838% (0.35 0.35 0.02) = 0.186% kept HA LYS+ 58 - HN GLY 25 11.97 +/- 2.58 1.665% * 2.4096% (0.45 0.51 0.02) = 0.126% kept HA ALA 65 - HN GLY 25 11.57 +/- 0.71 1.589% * 0.1630% (0.77 0.02 0.02) = 0.008% HA ASN 29 - HN GLY 25 11.02 +/- 0.85 1.786% * 0.0875% (0.41 0.02 0.02) = 0.005% HA ARG+ 110 - HN GLY 25 42.76 +/-15.51 0.206% * 0.0666% (0.32 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 9 (4.53, 8.13, 131.91 ppm): 10 chemical-shift based assignments, quality = 0.83, support = 2.47, residual support = 7.99: HA PRO 23 - HN GLY 25 4.59 +/- 0.49 88.086% * 86.2524% (0.83 2.48 8.03) = 99.441% kept HA LYS+ 20 - HN GLY 25 13.24 +/- 1.00 3.888% * 10.0637% (0.93 0.26 0.02) = 0.512% kept HA THR 41 - HN GLY 25 21.44 +/- 2.08 1.149% * 0.6722% (0.80 0.02 0.02) = 0.010% HA TYR 100 - HN GLY 25 28.05 +/- 8.84 1.307% * 0.5323% (0.64 0.02 0.02) = 0.009% HB THR 10 - HN GLY 25 17.21 +/- 1.67 1.913% * 0.3186% (0.38 0.02 0.02) = 0.008% HA SER 45 - HN GLY 25 22.98 +/- 1.27 0.777% * 0.7732% (0.92 0.02 0.02) = 0.008% HA PHE 91 - HN GLY 25 26.33 +/- 3.52 0.561% * 0.7680% (0.92 0.02 0.02) = 0.006% HB THR 11 - HN GLY 25 21.45 +/- 1.37 0.943% * 0.2908% (0.35 0.02 0.02) = 0.004% HA ASP- 93 - HN GLY 25 26.50 +/- 5.26 0.666% * 0.1932% (0.23 0.02 0.02) = 0.002% HA MET 96 - HN GLY 25 28.59 +/- 6.76 0.709% * 0.1357% (0.16 0.02 0.02) = 0.001% Distance limit 4.78 A violated in 0 structures by 0.12 A, kept. Peak 10 (2.20, 8.13, 131.91 ppm): 13 chemical-shift based assignments, quality = 0.575, support = 5.1, residual support = 24.4: HG LEU 68 - HN GLY 25 3.58 +/- 0.97 27.248% * 21.0870% (0.60 5.47 25.81) = 32.419% kept HB2 LEU 68 - HN GLY 25 3.77 +/- 1.40 28.773% * 19.2541% (0.49 6.14 25.81) = 31.258% kept HB2 MET 26 - HN GLY 25 4.28 +/- 0.53 18.493% * 16.9879% (0.60 4.41 37.97) = 17.726% kept HG3 GLU- 3 - HN GLY 25 7.61 +/- 2.02 10.727% * 12.5660% (0.67 2.90 6.22) = 7.606% kept HG2 PRO 23 - HN GLY 25 5.83 +/- 0.38 6.659% * 17.2293% (0.64 4.21 8.03) = 6.473% kept HG2 GLU- 3 - HN GLY 25 7.37 +/- 1.52 6.419% * 12.4562% (0.67 2.88 6.22) = 4.512% kept HG3 GLU- 36 - HN GLY 25 16.14 +/- 1.12 0.274% * 0.1181% (0.92 0.02 0.02) = 0.002% HG3 GLU- 19 - HN GLY 25 16.22 +/- 2.00 0.499% * 0.0627% (0.49 0.02 0.02) = 0.002% HG2 GLN 49 - HN GLY 25 15.55 +/- 1.35 0.327% * 0.0534% (0.41 0.02 0.02) = 0.001% QG GLU- 89 - HN GLY 25 21.45 +/- 2.02 0.120% * 0.0771% (0.60 0.02 0.02) = 0.001% QG GLU- 98 - HN GLY 25 25.53 +/- 7.54 0.161% * 0.0407% (0.32 0.02 0.02) = 0.000% QG GLU- 101 - HN GLY 25 26.47 +/- 8.62 0.128% * 0.0490% (0.38 0.02 0.02) = 0.000% QG GLU- 94 - HN GLY 25 24.83 +/- 7.12 0.171% * 0.0184% (0.14 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 11 (7.99, 8.13, 131.91 ppm): 4 chemical-shift based assignments, quality = 0.672, support = 6.53, residual support = 21.6: HN ALA 24 - HN GLY 25 3.55 +/- 0.42 94.781% * 99.1734% (0.67 6.54 21.56) = 99.980% kept HN ALA 65 - HN GLY 25 10.99 +/- 0.97 4.132% * 0.4033% (0.89 0.02 0.02) = 0.018% HN LYS+ 109 - HN GLY 25 39.47 +/-14.96 0.577% * 0.2034% (0.45 0.02 0.02) = 0.001% HD21 ASN 12 - HN GLY 25 22.66 +/- 2.44 0.510% * 0.2199% (0.49 0.02 0.02) = 0.001% Distance limit 3.64 A violated in 0 structures by 0.11 A, kept. Peak 12 (8.38, 8.13, 131.91 ppm): 6 chemical-shift based assignments, quality = 0.83, support = 3.42, residual support = 4.39: HN VAL 4 - HN GLY 25 6.61 +/- 0.75 71.927% * 95.2587% (0.83 3.46 4.43) = 98.968% kept HN LEU 50 - HN GLY 25 11.01 +/- 1.47 18.777% * 3.6875% (0.92 0.12 0.02) = 1.000% kept HN GLU- 98 - HN GLY 25 28.07 +/- 7.40 2.183% * 0.3477% (0.52 0.02 0.02) = 0.011% HN ASP- 104 - HN GLY 25 32.37 +/-10.49 2.001% * 0.3477% (0.52 0.02 0.02) = 0.010% HN ARG+ 110 - HN GLY 25 42.24 +/-15.54 1.598% * 0.2753% (0.41 0.02 0.02) = 0.006% HN THR 11 - HN GLY 25 18.92 +/- 1.27 3.514% * 0.0831% (0.13 0.02 0.02) = 0.004% Distance limit 5.17 A violated in 9 structures by 1.41 A, kept. Peak 13 (3.89, 8.13, 131.91 ppm): 10 chemical-shift based assignments, quality = 0.741, support = 2.82, residual support = 21.7: HA LEU 68 - HN GLY 25 4.94 +/- 0.95 37.788% * 50.3316% (0.80 3.16 25.81) = 52.390% kept HB3 SER 67 - HN GLY 25 4.51 +/- 0.98 46.591% * 34.1859% (0.71 2.44 18.66) = 43.874% kept HB3 SER 27 - HN GLY 25 7.68 +/- 0.72 9.730% * 13.7755% (0.29 2.43 0.02) = 3.692% kept HA LYS+ 33 - HN GLY 25 13.39 +/- 1.23 1.849% * 0.3386% (0.85 0.02 0.02) = 0.017% HA VAL 38 - HN GLY 25 16.95 +/- 1.66 0.988% * 0.3182% (0.80 0.02 0.02) = 0.009% HA1 GLY 108 - HN GLY 25 38.89 +/-14.44 0.855% * 0.2520% (0.64 0.02 0.02) = 0.006% HA VAL 39 - HN GLY 25 18.70 +/- 2.01 0.742% * 0.1785% (0.45 0.02 0.02) = 0.004% HB3 SER 45 - HN GLY 25 23.69 +/- 1.47 0.336% * 0.3182% (0.80 0.02 0.02) = 0.003% HB THR 41 - HN GLY 25 20.28 +/- 2.82 0.609% * 0.1508% (0.38 0.02 0.02) = 0.003% QB SER 95 - HN GLY 25 24.25 +/- 6.34 0.512% * 0.1508% (0.38 0.02 0.02) = 0.002% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 14 (4.23, 8.13, 131.91 ppm): 10 chemical-shift based assignments, quality = 0.747, support = 3.97, residual support = 20.8: HA GLU- 3 - HN GLY 25 5.74 +/- 1.20 30.280% * 60.4404% (0.92 4.21 6.22) = 52.652% kept HA MET 26 - HN GLY 25 4.74 +/- 0.40 48.351% * 33.1120% (0.56 3.77 37.97) = 46.060% kept HB THR 2 - HN GLY 25 9.02 +/- 1.77 8.471% * 5.1353% (0.45 0.73 0.40) = 1.252% kept HA LEU 71 - HN GLY 25 8.61 +/- 0.93 10.220% * 0.0722% (0.23 0.02 0.02) = 0.021% HA GLU- 101 - HN GLY 25 29.53 +/- 9.20 0.568% * 0.2672% (0.85 0.02 0.02) = 0.004% HA LYS+ 99 - HN GLY 25 28.01 +/- 8.04 0.654% * 0.1409% (0.45 0.02 0.02) = 0.003% HA GLU- 94 - HN GLY 25 27.95 +/- 7.03 0.508% * 0.1756% (0.56 0.02 0.02) = 0.003% HB THR 85 - HN GLY 25 26.17 +/- 1.90 0.321% * 0.2418% (0.77 0.02 0.02) = 0.002% HA ALA 116 - HN GLY 25 58.40 +/-18.98 0.251% * 0.2738% (0.88 0.02 0.02) = 0.002% HA LYS+ 92 - HN GLY 25 26.58 +/- 3.97 0.375% * 0.1409% (0.45 0.02 0.02) = 0.002% Distance limit 4.96 A violated in 0 structures by 0.01 A, kept. Peak 15 (1.79, 8.13, 131.91 ppm): 7 chemical-shift based assignments, quality = 0.887, support = 3.39, residual support = 5.85: QB GLU- 3 - HN GLY 25 6.21 +/- 1.02 43.512% * 83.4641% (0.91 3.59 6.22) = 93.946% kept HB3 LYS+ 66 - HN GLY 25 9.01 +/- 0.88 16.791% * 6.6618% (0.74 0.35 0.02) = 2.894% kept HB3 LYS+ 58 - HN GLY 25 9.34 +/- 2.57 19.069% * 5.0560% (0.39 0.51 0.02) = 2.494% kept HD2 LYS+ 20 - HN GLY 25 13.29 +/- 1.10 5.297% * 4.3442% (0.71 0.24 0.02) = 0.595% kept HB2 LEU 61 - HN GLY 25 13.88 +/- 2.06 6.831% * 0.2688% (0.52 0.02 0.02) = 0.047% QG2 THR 10 - HN GLY 25 12.80 +/- 1.35 6.572% * 0.1112% (0.22 0.02 0.02) = 0.019% HB3 MET 46 - HN GLY 25 18.49 +/- 1.26 1.927% * 0.0940% (0.18 0.02 0.02) = 0.005% Distance limit 5.34 A violated in 1 structures by 0.67 A, kept. Peak 16 (8.69, 8.69, 131.78 ppm): 1 diagonal assignment: HN ALA 81 - HN ALA 81 (0.79) kept Peak 17 (5.63, 8.69, 131.78 ppm): 1 chemical-shift based assignment, quality = 0.753, support = 6.17, residual support = 52.8: O HA HIS 80 - HN ALA 81 2.24 +/- 0.07 100.000% *100.0000% (0.75 10.0 6.17 52.80) = 100.000% kept Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 18 (1.08, 8.69, 131.78 ppm): 7 chemical-shift based assignments, quality = 0.684, support = 4.97, residual support = 14.8: O QB ALA 81 - HN ALA 81 2.68 +/- 0.11 41.921% * 83.4414% (0.75 10.0 4.50 11.07) = 86.725% kept QG2 THR 10 - HN ALA 81 2.85 +/- 1.05 42.639% * 11.0305% (0.23 1.0 8.75 41.94) = 11.661% kept QG2 THR 11 - HN ALA 81 4.81 +/- 1.06 12.065% * 5.3852% (0.32 1.0 3.03 18.36) = 1.611% kept HG3 LYS+ 20 - HN ALA 81 8.86 +/- 2.09 1.513% * 0.0260% (0.23 1.0 0.02 0.02) = 0.001% HB3 LEU 50 - HN ALA 81 9.83 +/- 0.83 0.990% * 0.0290% (0.26 1.0 0.02 0.02) = 0.001% HG3 LYS+ 32 - HN ALA 81 13.25 +/- 2.52 0.448% * 0.0590% (0.53 1.0 0.02 0.02) = 0.001% QD2 LEU 71 - HN ALA 81 13.34 +/- 1.57 0.423% * 0.0290% (0.26 1.0 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 19 (5.12, 8.69, 131.78 ppm): 3 chemical-shift based assignments, quality = 0.932, support = 4.38, residual support = 17.4: HA THR 11 - HN ALA 81 4.28 +/- 0.92 71.140% * 83.6750% (0.94 4.57 18.36) = 94.660% kept HA MET 46 - HN ALA 81 6.98 +/- 0.74 22.797% * 14.1508% (0.82 0.89 0.94) = 5.130% kept HA PHE 51 - HN ALA 81 10.72 +/- 0.49 6.063% * 2.1742% (0.42 0.27 0.28) = 0.210% kept Distance limit 3.52 A violated in 3 structures by 0.76 A, kept. Peak 20 (0.85, 8.69, 131.78 ppm): 11 chemical-shift based assignments, quality = 0.843, support = 3.42, residual support = 4.33: QG2 ILE 79 - HN ALA 81 4.44 +/- 0.59 23.349% * 29.7550% (0.72 4.43 5.70) = 37.354% kept QD1 ILE 9 - HN ALA 81 5.33 +/- 1.63 19.410% * 27.9703% (0.94 3.18 3.91) = 29.191% kept QG2 ILE 9 - HN ALA 81 5.23 +/- 1.27 19.209% * 25.8337% (0.92 3.00 3.91) = 26.682% kept QG2 VAL 39 - HN ALA 81 8.25 +/- 4.18 13.530% * 4.5584% (0.91 0.54 0.02) = 3.316% kept QG2 VAL 84 - HN ALA 81 6.70 +/- 0.61 7.777% * 4.1768% (0.75 0.59 0.34) = 1.746% kept QD1 LEU 50 - HN ALA 81 8.62 +/- 1.23 4.376% * 3.7433% (0.49 0.81 0.02) = 0.881% kept QG1 VAL 84 - HN ALA 81 8.47 +/- 0.81 4.164% * 3.4972% (0.93 0.40 0.34) = 0.783% kept QD2 LEU 37 - HN ALA 81 10.23 +/- 1.29 2.674% * 0.1468% (0.79 0.02 0.02) = 0.021% QD1 LEU 68 - HN ALA 81 12.59 +/- 1.44 1.270% * 0.1576% (0.84 0.02 0.02) = 0.011% QD1 LEU 7 - HN ALA 81 8.80 +/- 1.24 3.602% * 0.0542% (0.29 0.02 0.02) = 0.011% HG LEU 71 - HN ALA 81 15.49 +/- 1.24 0.640% * 0.1066% (0.57 0.02 0.02) = 0.004% Distance limit 4.15 A violated in 0 structures by 0.01 A, kept. Peak 21 (5.24, 8.69, 131.78 ppm): 3 chemical-shift based assignments, quality = 0.888, support = 4.42, residual support = 11.1: O HA ALA 81 - HN ALA 81 2.88 +/- 0.03 94.184% * 96.7473% (0.89 10.0 4.43 11.07) = 99.835% kept HA LEU 50 - HN ALA 81 7.97 +/- 0.65 4.732% * 3.1524% (0.42 1.0 1.38 0.02) = 0.163% kept HA TYR 22 - HN ALA 81 13.29 +/- 1.52 1.084% * 0.1002% (0.92 1.0 0.02 0.02) = 0.001% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 22 (9.46, 8.69, 131.78 ppm): 2 chemical-shift based assignments, quality = 0.889, support = 7.85, residual support = 41.9: T HN THR 10 - HN ALA 81 3.95 +/- 0.71 95.126% * 99.9765% (0.89 10.00 7.85 41.94) = 99.999% kept HN LYS+ 58 - HN ALA 81 11.46 +/- 0.70 4.874% * 0.0235% (0.21 1.00 0.02 0.02) = 0.001% Distance limit 4.51 A violated in 0 structures by 0.05 A, kept. Peak 23 (0.67, 8.69, 131.78 ppm): 3 chemical-shift based assignments, quality = 0.36, support = 2.09, residual support = 8.16: QG1 VAL 82 - HN ALA 81 4.72 +/- 1.11 56.324% * 39.8614% (0.16 2.89 9.19) = 51.911% kept QD1 ILE 48 - HN ALA 81 5.89 +/- 0.84 35.115% * 58.9364% (0.57 1.24 7.08) = 47.851% kept QD1 LEU 31 - HN ALA 81 9.54 +/- 1.04 8.561% * 1.2022% (0.72 0.02 0.02) = 0.238% kept Distance limit 4.48 A violated in 0 structures by 0.32 A, kept. Peak 24 (2.60, 8.69, 131.78 ppm): 8 chemical-shift based assignments, quality = 0.888, support = 5.53, residual support = 52.7: HB3 HIS 80 - HN ALA 81 4.24 +/- 0.31 64.327% * 97.9169% (0.89 5.53 52.80) = 99.874% kept HB3 ASP- 93 - HN ALA 81 16.58 +/- 4.14 10.126% * 0.3354% (0.84 0.02 0.02) = 0.054% QG MET 18 - HN ALA 81 7.67 +/- 1.59 17.899% * 0.1154% (0.29 0.02 0.02) = 0.033% HB3 ASP- 6 - HN ALA 81 14.76 +/- 1.36 1.714% * 0.3354% (0.84 0.02 0.02) = 0.009% HB3 TYR 5 - HN ALA 81 14.12 +/- 1.06 1.870% * 0.2859% (0.72 0.02 0.02) = 0.008% QE LYS+ 99 - HN ALA 81 19.51 +/- 5.42 1.557% * 0.3245% (0.82 0.02 0.02) = 0.008% QB ASN 29 - HN ALA 81 15.50 +/- 1.55 1.533% * 0.3124% (0.79 0.02 0.02) = 0.008% HB3 ASP- 75 - HN ALA 81 17.54 +/- 0.99 0.974% * 0.3740% (0.94 0.02 0.02) = 0.006% Distance limit 4.62 A violated in 0 structures by 0.01 A, kept. Peak 25 (4.51, 8.69, 131.78 ppm): 11 chemical-shift based assignments, quality = 0.901, support = 2.49, residual support = 18.1: HB THR 11 - HN ALA 81 5.38 +/- 1.62 38.923% * 93.3054% (0.91 2.51 18.36) = 98.832% kept HA SER 45 - HN ALA 81 10.93 +/- 0.84 7.025% * 2.9663% (0.46 0.16 0.02) = 0.567% kept HA LYS+ 20 - HN ALA 81 10.54 +/- 2.33 13.418% * 0.4047% (0.49 0.02 0.02) = 0.148% kept HA ASP- 93 - HN ALA 81 15.74 +/- 3.77 7.208% * 0.6672% (0.82 0.02 0.02) = 0.131% kept HA THR 14 - HN ALA 81 9.24 +/- 1.18 10.533% * 0.4355% (0.53 0.02 0.02) = 0.125% kept HA ASP- 90 - HN ALA 81 11.32 +/- 1.95 6.068% * 0.2887% (0.35 0.02 0.02) = 0.048% HA PHE 91 - HN ALA 81 13.27 +/- 2.40 4.425% * 0.3449% (0.42 0.02 0.02) = 0.042% HA PRO 23 - HN ALA 81 16.71 +/- 1.22 1.955% * 0.6159% (0.75 0.02 0.02) = 0.033% HA MET 96 - HN ALA 81 20.10 +/- 3.91 1.943% * 0.5878% (0.72 0.02 0.02) = 0.031% HA THR 41 - HN ALA 81 13.37 +/- 2.63 5.113% * 0.1918% (0.23 0.02 0.02) = 0.027% HA THR 62 - HN ALA 81 14.62 +/- 2.00 3.390% * 0.1918% (0.23 0.02 0.02) = 0.018% Distance limit 4.48 A violated in 7 structures by 0.99 A, kept. Peak 26 (8.54, 8.69, 131.78 ppm): 2 chemical-shift based assignments, quality = 0.868, support = 0.02, residual support = 0.02: HN TYR 22 - HN ALA 81 13.26 +/- 1.52 61.492% * 86.6072% (0.94 0.02 0.02) = 91.171% kept HN GLU- 94 - HN ALA 81 17.00 +/- 4.11 38.508% * 13.3928% (0.15 0.02 0.02) = 8.829% kept Distance limit 4.25 A violated in 20 structures by 7.92 A, eliminated. Peak unassigned. Peak 27 (9.23, 8.69, 131.78 ppm): 3 chemical-shift based assignments, quality = 0.868, support = 7.01, residual support = 52.8: T HN HIS 80 - HN ALA 81 4.33 +/- 0.28 94.393% * 99.8515% (0.87 10.00 7.01 52.80) = 99.996% kept HN GLY 76 - HN ALA 81 13.77 +/- 0.86 3.151% * 0.0700% (0.61 1.00 0.02 0.02) = 0.002% HN ASP- 6 - HN ALA 81 15.05 +/- 1.11 2.456% * 0.0785% (0.68 1.00 0.02 0.02) = 0.002% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 28 (4.83, 8.69, 131.78 ppm): 5 chemical-shift based assignments, quality = 0.669, support = 4.68, residual support = 26.8: HA THR 10 - HN ALA 81 4.15 +/- 1.42 43.296% * 45.6090% (0.65 5.53 41.94) = 61.481% kept HA ASN 12 - HN ALA 81 5.59 +/- 1.17 26.581% * 29.2826% (0.94 2.44 0.63) = 24.234% kept HA ILE 79 - HN ALA 81 5.89 +/- 0.42 20.124% * 21.0513% (0.32 5.14 5.70) = 13.190% kept HA GLN 49 - HN ALA 81 7.49 +/- 0.39 8.759% * 4.0095% (0.21 1.50 13.37) = 1.093% kept HA ASP- 54 - HN ALA 81 15.65 +/- 1.61 1.239% * 0.0476% (0.19 0.02 0.02) = 0.002% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 29 (7.00, 8.69, 131.78 ppm): 2 chemical-shift based assignments, quality = 0.8, support = 6.1, residual support = 46.4: HD2 HIS 80 - HN ALA 81 5.49 +/- 0.64 58.279% * 83.7624% (0.84 6.64 52.80) = 87.813% kept QE PHE 51 - HN ALA 81 6.25 +/- 0.54 41.721% * 16.2376% (0.49 2.19 0.28) = 12.187% kept Distance limit 5.47 A violated in 0 structures by 0.06 A, kept. Peak 30 (3.30, 8.69, 131.78 ppm): 3 chemical-shift based assignments, quality = 0.938, support = 5.7, residual support = 52.8: HB2 HIS 80 - HN ALA 81 4.22 +/- 0.23 91.851% * 99.5755% (0.94 5.70 52.80) = 99.982% kept QB TYR 77 - HN ALA 81 10.21 +/- 0.57 6.860% * 0.1981% (0.53 0.02 0.02) = 0.015% HD2 ARG+ 74 - HN ALA 81 18.12 +/- 1.19 1.289% * 0.2264% (0.61 0.02 0.02) = 0.003% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 31 (7.94, 7.94, 129.94 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 32 (4.11, 7.94, 129.94 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 37 (7.20, 10.13, 129.71 ppm): 2 chemical-shift based assignments, quality = 0.777, support = 1.0, residual support = 7.53: O HD1 TRP 117 - HE1 TRP 117 2.64 +/- 0.00 99.951% * 99.9072% (0.78 10.0 1.00 7.53) = 100.000% kept QD PHE 91 - HE1 TRP 117 50.62 +/-13.13 0.049% * 0.0928% (0.36 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 38 (7.43, 10.13, 129.71 ppm): 3 chemical-shift based assignments, quality = 0.798, support = 1.0, residual support = 7.53: O HZ2 TRP 117 - HE1 TRP 117 2.85 +/- 0.00 99.873% * 99.6457% (0.80 10.0 1.00 7.53) = 100.000% kept HN MET 26 - HE1 TRP 117 61.44 +/-19.41 0.078% * 0.1537% (0.62 1.0 0.02 0.02) = 0.000% HE21 GLN 49 - HE1 TRP 117 58.60 +/-15.73 0.049% * 0.2006% (0.80 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 39 (10.09, 10.10, 129.53 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 40 (7.19, 10.10, 129.53 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 41 (7.92, 7.92, 128.60 ppm): 1 diagonal assignment: HN LYS+ 120 - HN LYS+ 120 (0.60) kept Peak 42 (4.10, 7.92, 128.60 ppm): 5 chemical-shift based assignments, quality = 0.463, support = 1.37, residual support = 3.96: O HA LYS+ 120 - HN LYS+ 120 2.42 +/- 0.24 44.884% * 77.4397% (0.54 10.0 1.50 5.19) = 73.868% kept O HA LYS+ 119 - HN LYS+ 120 2.24 +/- 0.04 55.046% * 22.3385% (0.24 10.0 1.00 0.50) = 26.132% kept HA LYS+ 34 - HN LYS+ 120 65.01 +/-19.19 0.050% * 0.0818% (0.43 1.0 0.02 0.02) = 0.000% HA THR 106 - HN LYS+ 120 43.79 +/- 3.95 0.009% * 0.1033% (0.54 1.0 0.02 0.02) = 0.000% HA1 GLY 25 - HN LYS+ 120 68.28 +/-20.31 0.012% * 0.0367% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 43 (1.70, 7.92, 128.60 ppm): 9 chemical-shift based assignments, quality = 0.405, support = 1.73, residual support = 5.06: O QB LYS+ 120 - HN LYS+ 120 2.58 +/- 0.32 73.411% * 91.5055% (0.41 10.0 1.74 5.19) = 97.099% kept QB LYS+ 119 - HN LYS+ 120 3.70 +/- 0.20 26.063% * 7.6987% (0.41 1.0 1.46 0.50) = 2.900% kept HB VAL 4 - HN LYS+ 120 68.30 +/-21.54 0.138% * 0.1413% (0.54 1.0 0.02 0.02) = 0.000% HG LEU 37 - HN LYS+ 120 65.41 +/-19.01 0.147% * 0.0857% (0.33 1.0 0.02 0.02) = 0.000% QD LYS+ 109 - HN LYS+ 120 31.45 +/- 2.90 0.060% * 0.1461% (0.56 1.0 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 120 53.95 +/-15.15 0.083% * 0.0723% (0.28 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LYS+ 120 66.37 +/-18.71 0.026% * 0.1471% (0.57 1.0 0.02 0.02) = 0.000% HD2 LYS+ 33 - HN LYS+ 120 65.15 +/-18.25 0.052% * 0.0730% (0.28 1.0 0.02 0.02) = 0.000% QB LYS+ 92 - HN LYS+ 120 56.21 +/-11.43 0.020% * 0.1304% (0.50 1.0 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 44 (1.33, 7.92, 128.60 ppm): 11 chemical-shift based assignments, quality = 0.604, support = 2.4, residual support = 5.19: QG LYS+ 120 - HN LYS+ 120 3.71 +/- 0.47 95.726% * 94.9953% (0.60 2.40 5.19) = 99.978% kept HG2 LYS+ 20 - HN LYS+ 120 64.91 +/-19.62 0.854% * 0.7357% (0.56 0.02 0.02) = 0.007% HB3 LYS+ 21 - HN LYS+ 120 66.97 +/-21.59 1.627% * 0.2798% (0.21 0.02 0.02) = 0.005% HB2 LYS+ 20 - HN LYS+ 120 65.71 +/-19.87 0.626% * 0.5307% (0.41 0.02 0.02) = 0.004% QG2 THR 10 - HN LYS+ 120 53.95 +/-15.15 0.249% * 0.7270% (0.56 0.02 0.02) = 0.002% HB3 LEU 35 - HN LYS+ 120 65.37 +/-18.31 0.223% * 0.7917% (0.60 0.02 0.02) = 0.002% HG3 LYS+ 58 - HN LYS+ 120 66.64 +/-18.96 0.101% * 0.7760% (0.59 0.02 0.02) = 0.001% HB3 LEU 28 - HN LYS+ 120 66.98 +/-18.78 0.096% * 0.5307% (0.41 0.02 0.02) = 0.001% QG LYS+ 109 - HN LYS+ 120 31.59 +/- 2.41 0.187% * 0.2532% (0.19 0.02 0.02) = 0.001% HB3 LEU 7 - HN LYS+ 120 66.04 +/-20.06 0.243% * 0.1266% (0.10 0.02 0.02) = 0.000% HG3 ARG+ 47 - HN LYS+ 120 63.83 +/-16.65 0.068% * 0.2532% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 45 (4.85, 9.24, 128.32 ppm): 5 chemical-shift based assignments, quality = 0.653, support = 6.96, residual support = 32.8: O HA ILE 79 - HN HIS 80 2.26 +/- 0.08 86.698% * 84.0313% (0.65 10.0 7.03 32.67) = 98.146% kept HA THR 10 - HN HIS 80 6.11 +/- 1.36 9.886% * 13.3804% (0.64 1.0 3.25 41.31) = 1.782% kept HA ASN 12 - HN HIS 80 9.12 +/- 1.40 2.137% * 2.4732% (0.36 1.0 1.08 10.65) = 0.071% HA ASP- 54 - HN HIS 80 12.58 +/- 1.70 0.629% * 0.0727% (0.57 1.0 0.02 0.02) = 0.001% HA ASP- 83 - HN HIS 80 11.62 +/- 0.27 0.649% * 0.0424% (0.33 1.0 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 46 (3.31, 9.24, 128.32 ppm): 4 chemical-shift based assignments, quality = 0.671, support = 6.22, residual support = 95.4: O HB2 HIS 80 - HN HIS 80 2.93 +/- 0.43 89.802% * 97.0126% (0.67 10.0 6.24 95.63) = 99.735% kept QB TYR 77 - HN HIS 80 7.13 +/- 0.68 7.963% * 2.8975% (0.47 1.0 0.86 0.02) = 0.264% kept HD2 ARG+ 74 - HN HIS 80 14.53 +/- 1.18 0.960% * 0.0748% (0.52 1.0 0.02 0.02) = 0.001% HA ARG+ 74 - HN HIS 80 12.95 +/- 1.42 1.276% * 0.0151% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 47 (9.23, 9.24, 128.32 ppm): 1 diagonal assignment: HN HIS 80 - HN HIS 80 (0.64) kept Peak 48 (2.60, 9.24, 128.32 ppm): 8 chemical-shift based assignments, quality = 0.671, support = 5.59, residual support = 95.6: O HB3 HIS 80 - HN HIS 80 2.72 +/- 0.40 84.284% * 99.4467% (0.67 10.0 5.60 95.63) = 99.988% kept HB3 ASP- 93 - HN HIS 80 17.93 +/- 4.40 3.540% * 0.0968% (0.65 1.0 0.02 0.02) = 0.004% QG MET 18 - HN HIS 80 9.26 +/- 1.83 7.731% * 0.0412% (0.28 1.0 0.02 0.02) = 0.004% HB3 TYR 5 - HN HIS 80 11.17 +/- 0.85 1.517% * 0.0870% (0.59 1.0 0.02 0.02) = 0.002% HB3 ASP- 6 - HN HIS 80 13.17 +/- 0.99 0.927% * 0.0803% (0.54 1.0 0.02 0.02) = 0.001% QB ASN 29 - HN HIS 80 13.58 +/- 1.22 0.895% * 0.0729% (0.49 1.0 0.02 0.02) = 0.001% HB3 ASP- 75 - HN HIS 80 14.71 +/- 0.79 0.624% * 0.0983% (0.66 1.0 0.02 0.02) = 0.001% QE LYS+ 99 - HN HIS 80 20.21 +/- 5.41 0.482% * 0.0767% (0.52 1.0 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 49 (0.72, 9.24, 128.32 ppm): 8 chemical-shift based assignments, quality = 0.56, support = 4.77, residual support = 28.4: QD1 ILE 79 - HN HIS 80 4.27 +/- 0.89 28.763% * 71.8046% (0.59 5.34 32.67) = 86.769% kept QD1 LEU 57 - HN HIS 80 5.52 +/- 1.09 17.311% * 6.6616% (0.59 0.50 0.37) = 4.845% kept QG2 ILE 48 - HN HIS 80 5.14 +/- 0.76 19.286% * 4.7436% (0.17 1.23 0.02) = 3.843% kept QG1 VAL 82 - HN HIS 80 7.57 +/- 0.94 6.364% * 12.6523% (0.28 1.98 1.30) = 3.383% kept QG2 VAL 73 - HN HIS 80 8.53 +/- 2.87 7.240% * 3.4867% (0.57 0.27 0.02) = 1.061% kept QD2 LEU 35 - HN HIS 80 5.68 +/- 1.81 19.129% * 0.0957% (0.21 0.02 0.02) = 0.077% QG1 VAL 4 - HN HIS 80 13.58 +/- 1.15 0.956% * 0.2863% (0.63 0.02 0.02) = 0.011% QG2 VAL 4 - HN HIS 80 13.69 +/- 1.34 0.952% * 0.2691% (0.59 0.02 0.02) = 0.011% Distance limit 4.37 A violated in 0 structures by 0.01 A, kept. Peak 50 (6.99, 9.24, 128.32 ppm): 2 chemical-shift based assignments, quality = 0.514, support = 5.54, residual support = 69.4: HD2 HIS 80 - HN HIS 80 4.99 +/- 0.79 31.556% * 78.2303% (0.64 6.56 95.63) = 62.361% kept QE PHE 51 - HN HIS 80 3.62 +/- 0.70 68.444% * 21.7697% (0.30 3.85 25.92) = 37.639% kept Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 51 (0.84, 9.24, 128.32 ppm): 11 chemical-shift based assignments, quality = 0.656, support = 5.65, residual support = 28.6: QG2 ILE 79 - HN HIS 80 2.72 +/- 0.70 55.693% * 55.4695% (0.67 6.16 32.67) = 87.234% kept QG2 ILE 9 - HN HIS 80 6.09 +/- 1.43 12.422% * 18.1100% (0.63 2.16 0.56) = 6.352% kept QD1 ILE 9 - HN HIS 80 6.29 +/- 1.59 10.449% * 16.0209% (0.57 2.11 0.56) = 4.727% kept QD1 LEU 50 - HN HIS 80 5.55 +/- 0.97 8.172% * 6.1195% (0.15 3.03 2.85) = 1.412% kept QG2 VAL 84 - HN HIS 80 8.55 +/- 0.50 2.285% * 2.0036% (0.68 0.22 0.02) = 0.129% kept QG2 VAL 39 - HN HIS 80 10.06 +/- 2.52 2.567% * 1.7092% (0.64 0.20 0.02) = 0.124% kept QG1 VAL 84 - HN HIS 80 10.30 +/- 0.92 1.210% * 0.1630% (0.61 0.02 0.02) = 0.006% QD2 LEU 61 - HN HIS 80 9.05 +/- 2.38 4.081% * 0.0453% (0.17 0.02 0.02) = 0.005% QD1 LEU 68 - HN HIS 80 9.87 +/- 1.27 1.354% * 0.1029% (0.38 0.02 0.02) = 0.004% HG LEU 71 - HN HIS 80 11.80 +/- 1.25 0.774% * 0.1677% (0.63 0.02 0.02) = 0.004% QD2 LEU 37 - HN HIS 80 10.91 +/- 1.55 0.993% * 0.0884% (0.33 0.02 0.02) = 0.002% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 52 (5.23, 9.24, 128.32 ppm): 3 chemical-shift based assignments, quality = 0.599, support = 2.48, residual support = 27.4: HA LEU 50 - HN HIS 80 3.91 +/- 0.64 65.116% * 33.2343% (0.65 1.46 2.85) = 50.804% kept HA ALA 81 - HN HIS 80 5.17 +/- 0.21 31.484% * 66.5368% (0.54 3.53 52.80) = 49.178% kept HA TYR 22 - HN HIS 80 11.49 +/- 1.44 3.400% * 0.2289% (0.33 0.02 0.02) = 0.018% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 54 (9.41, 9.24, 128.32 ppm): 1 chemical-shift based assignment, quality = 0.188, support = 8.11, residual support = 93.1: T HN GLN 49 - HN HIS 80 2.61 +/- 0.53 100.000% *100.0000% (0.19 10.00 8.11 93.09) = 100.000% kept Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 55 (6.71, 9.24, 128.32 ppm): 2 chemical-shift based assignments, quality = 0.587, support = 4.08, residual support = 25.9: QD PHE 51 - HN HIS 80 3.88 +/- 0.55 94.958% * 99.4384% (0.59 4.08 25.92) = 99.970% kept QD TYR 5 - HN HIS 80 10.98 +/- 0.84 5.042% * 0.5616% (0.68 0.02 0.02) = 0.030% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 56 (8.69, 9.24, 128.32 ppm): 2 chemical-shift based assignments, quality = 0.608, support = 7.01, residual support = 52.8: T HN ALA 81 - HN HIS 80 4.33 +/- 0.28 97.252% * 99.8886% (0.61 10.00 7.01 52.80) = 99.997% kept HN SER 67 - HN HIS 80 14.70 +/- 1.11 2.748% * 0.1114% (0.68 1.00 0.02 0.02) = 0.003% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 57 (5.63, 9.24, 128.32 ppm): 1 chemical-shift based assignment, quality = 0.608, support = 5.81, residual support = 95.6: O HA HIS 80 - HN HIS 80 2.91 +/- 0.03 100.000% *100.0000% (0.61 10.0 5.81 95.63) = 100.000% kept Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 58 (1.27, 9.24, 128.32 ppm): 11 chemical-shift based assignments, quality = 0.554, support = 5.6, residual support = 35.9: QG2 THR 10 - HN HIS 80 3.31 +/- 0.72 48.664% * 31.6938% (0.50 5.17 41.31) = 54.614% kept HG13 ILE 79 - HN HIS 80 4.57 +/- 0.53 22.613% * 50.6072% (0.63 6.60 32.67) = 40.523% kept HG LEU 50 - HN HIS 80 6.82 +/- 1.02 8.203% * 15.8462% (0.59 2.20 2.85) = 4.603% kept HG12 ILE 48 - HN HIS 80 7.64 +/- 0.86 5.189% * 1.1805% (0.12 0.81 0.02) = 0.217% kept HG LEU 31 - HN HIS 80 8.35 +/- 1.32 4.062% * 0.1140% (0.47 0.02 0.02) = 0.016% HB3 LEU 31 - HN HIS 80 9.62 +/- 1.38 3.526% * 0.1007% (0.41 0.02 0.02) = 0.013% HB3 LEU 61 - HN HIS 80 10.00 +/- 2.95 5.526% * 0.0370% (0.15 0.02 0.02) = 0.007% QG LYS+ 21 - HN HIS 80 12.27 +/- 1.27 1.128% * 0.0744% (0.30 0.02 0.02) = 0.003% QG LYS+ 99 - HN HIS 80 19.81 +/- 4.80 0.444% * 0.1533% (0.63 0.02 0.02) = 0.002% QB ALA 116 - HN HIS 80 46.12 +/-13.67 0.144% * 0.1602% (0.65 0.02 0.02) = 0.001% QG LYS+ 92 - HN HIS 80 16.23 +/- 2.91 0.501% * 0.0329% (0.13 0.02 0.02) = 0.001% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 59 (2.26, 9.24, 128.32 ppm): 6 chemical-shift based assignments, quality = 0.654, support = 6.62, residual support = 93.1: HB2 GLN 49 - HN HIS 80 2.95 +/- 0.69 84.139% * 99.0951% (0.65 6.62 93.09) = 99.966% kept HB3 TYR 22 - HN HIS 80 9.55 +/- 1.28 4.101% * 0.2590% (0.57 0.02 0.02) = 0.013% HG2 MET 46 - HN HIS 80 8.37 +/- 1.05 6.027% * 0.1275% (0.28 0.02 0.02) = 0.009% HB VAL 84 - HN HIS 80 11.58 +/- 1.33 2.037% * 0.2781% (0.61 0.02 0.02) = 0.007% HG2 GLU- 19 - HN HIS 80 12.57 +/- 2.06 1.723% * 0.1631% (0.36 0.02 0.02) = 0.003% QG GLU- 94 - HN HIS 80 17.54 +/- 4.75 1.973% * 0.0773% (0.17 0.02 0.02) = 0.002% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 60 (5.53, 9.19, 127.38 ppm): 1 chemical-shift based assignment, quality = 0.799, support = 5.9, residual support = 16.9: HA ILE 9 - HN ILE 79 4.92 +/- 1.45 100.000% *100.0000% (0.80 5.90 16.89) = 100.000% kept Distance limit 4.15 A violated in 7 structures by 0.99 A, kept. Peak 61 (1.78, 9.19, 127.38 ppm): 11 chemical-shift based assignments, quality = 0.268, support = 7.14, residual support = 57.6: QG2 THR 10 - HN ILE 79 3.78 +/- 0.99 44.043% * 51.0572% (0.24 8.33 45.10) = 52.165% kept QB ARG+ 78 - HN ILE 79 3.49 +/- 0.53 44.268% * 46.5007% (0.30 5.87 71.38) = 47.752% kept HD2 LYS+ 20 - HN ILE 79 9.18 +/- 1.85 4.450% * 0.4486% (0.86 0.02 0.02) = 0.046% HB2 LEU 61 - HN ILE 79 13.23 +/- 2.43 0.965% * 0.4638% (0.89 0.02 0.02) = 0.010% HB3 LYS+ 58 - HN ILE 79 10.72 +/- 1.05 1.685% * 0.2336% (0.45 0.02 0.02) = 0.009% QD1 LEU 71 - HN ILE 79 11.27 +/- 1.56 1.405% * 0.1911% (0.37 0.02 0.02) = 0.006% HB3 LYS+ 66 - HN ILE 79 17.58 +/- 1.76 0.359% * 0.4397% (0.84 0.02 0.02) = 0.004% QB GLU- 3 - HN ILE 79 16.12 +/- 1.18 0.454% * 0.3376% (0.65 0.02 0.02) = 0.004% HD2 LYS+ 34 - HN ILE 79 12.05 +/- 1.92 1.193% * 0.0717% (0.14 0.02 0.02) = 0.002% HB3 LEU 71 - HN ILE 79 12.22 +/- 1.41 1.047% * 0.0814% (0.16 0.02 0.02) = 0.002% QB LYS+ 109 - HN ILE 79 34.00 +/-11.45 0.130% * 0.1745% (0.33 0.02 0.02) = 0.001% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 62 (1.46, 9.19, 127.38 ppm): 6 chemical-shift based assignments, quality = 0.8, support = 7.51, residual support = 77.8: QG2 THR 10 - HN ILE 79 3.78 +/- 0.99 35.157% * 37.1831% (0.88 8.33 45.10) = 48.396% kept HG12 ILE 79 - HN ILE 79 4.07 +/- 0.38 26.216% * 31.1799% (0.82 7.51 147.92) = 30.261% kept HG2 ARG+ 78 - HN ILE 79 4.42 +/- 0.72 20.900% * 18.1430% (0.61 5.87 71.38) = 14.038% kept HG13 ILE 9 - HN ILE 79 6.43 +/- 2.15 14.672% * 13.4413% (0.50 5.28 16.89) = 7.301% kept HB2 LYS+ 21 - HN ILE 79 11.45 +/- 1.86 1.515% * 0.0370% (0.37 0.02 0.02) = 0.002% HB3 LYS+ 58 - HN ILE 79 10.72 +/- 1.05 1.540% * 0.0158% (0.16 0.02 0.02) = 0.001% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 63 (5.69, 9.19, 127.38 ppm): 1 chemical-shift based assignment, quality = 0.823, support = 7.22, residual support = 71.4: O HA ARG+ 78 - HN ILE 79 2.29 +/- 0.14 100.000% *100.0000% (0.82 10.0 7.22 71.38) = 100.000% kept Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 64 (9.18, 9.19, 127.38 ppm): 1 diagonal assignment: HN ILE 79 - HN ILE 79 (0.80) kept Peak 65 (0.84, 9.19, 127.38 ppm): 12 chemical-shift based assignments, quality = 0.84, support = 6.47, residual support = 86.9: QG2 ILE 79 - HN ILE 79 3.55 +/- 0.49 28.693% * 43.6302% (0.82 7.68 147.92) = 53.604% kept QG2 ILE 9 - HN ILE 79 4.98 +/- 2.19 23.697% * 34.8638% (0.88 5.72 16.89) = 35.375% kept QD1 ILE 9 - HN ILE 79 5.34 +/- 1.76 12.154% * 18.9658% (0.84 3.26 16.89) = 9.870% kept QD1 LEU 50 - HN ILE 79 5.40 +/- 1.45 13.574% * 1.5326% (0.30 0.73 0.26) = 0.891% kept QD1 LEU 7 - HN ILE 79 5.13 +/- 1.52 15.235% * 0.3612% (0.16 0.34 0.14) = 0.236% kept QG2 VAL 39 - HN ILE 79 11.71 +/- 3.26 1.037% * 0.1228% (0.89 0.02 0.02) = 0.005% QD1 LEU 68 - HN ILE 79 9.58 +/- 1.57 1.396% * 0.0894% (0.65 0.02 0.02) = 0.005% QG2 VAL 84 - HN ILE 79 11.43 +/- 0.68 0.876% * 0.1164% (0.84 0.02 0.02) = 0.004% QG1 VAL 84 - HN ILE 79 13.18 +/- 0.84 0.516% * 0.1206% (0.87 0.02 0.02) = 0.003% QD2 LEU 37 - HN ILE 79 12.19 +/- 1.44 0.703% * 0.0796% (0.58 0.02 0.02) = 0.002% HG LEU 71 - HN ILE 79 13.20 +/- 1.43 0.535% * 0.0985% (0.71 0.02 0.02) = 0.002% QD2 LEU 61 - HN ILE 79 11.52 +/- 2.90 1.582% * 0.0190% (0.14 0.02 0.02) = 0.001% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 66 (2.02, 9.19, 127.38 ppm): 14 chemical-shift based assignments, quality = 0.873, support = 7.36, residual support = 143.3: O HB ILE 79 - HN ILE 79 2.65 +/- 0.41 58.611% * 90.0114% (0.89 10.0 7.48 147.92) = 96.479% kept HB ILE 9 - HN ILE 79 5.93 +/- 2.13 21.728% * 8.5283% (0.40 1.0 4.22 16.89) = 3.389% kept QB MET 18 - HN ILE 79 6.38 +/- 1.23 8.200% * 0.8269% (0.84 1.0 0.19 0.41) = 0.124% kept HB2 GLU- 19 - HN ILE 79 9.69 +/- 2.24 5.867% * 0.0201% (0.20 1.0 0.02 0.02) = 0.002% HG3 GLN 49 - HN ILE 79 8.97 +/- 0.76 1.927% * 0.0511% (0.50 1.0 0.02 2.89) = 0.002% HB3 LYS+ 34 - HN ILE 79 11.13 +/- 1.46 0.940% * 0.0547% (0.54 1.0 0.02 0.02) = 0.001% HG3 GLU- 60 - HN ILE 79 13.24 +/- 1.66 0.605% * 0.0783% (0.77 1.0 0.02 0.02) = 0.001% HG3 MET 46 - HN ILE 79 12.21 +/- 0.94 0.662% * 0.0620% (0.61 1.0 0.02 0.02) = 0.001% QG MET 96 - HN ILE 79 20.48 +/- 4.78 0.340% * 0.0689% (0.68 1.0 0.02 0.02) = 0.000% QB LYS+ 99 - HN ILE 79 20.59 +/- 5.31 0.254% * 0.0900% (0.89 1.0 0.02 0.02) = 0.000% HB VAL 97 - HN ILE 79 22.94 +/- 4.71 0.162% * 0.0754% (0.74 1.0 0.02 0.02) = 0.000% HB3 MET 26 - HN ILE 79 15.81 +/- 2.77 0.523% * 0.0139% (0.14 1.0 0.02 0.02) = 0.000% QG MET 102 - HN ILE 79 24.56 +/- 6.64 0.139% * 0.0308% (0.30 1.0 0.02 0.02) = 0.000% HB VAL 114 - HN ILE 79 50.17 +/-16.11 0.041% * 0.0884% (0.87 1.0 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 67 (1.29, 9.19, 127.38 ppm): 10 chemical-shift based assignments, quality = 0.672, support = 7.8, residual support = 97.3: HG13 ILE 79 - HN ILE 79 3.22 +/- 0.58 44.187% * 43.7156% (0.65 7.35 147.92) = 50.926% kept QG2 THR 10 - HN ILE 79 3.78 +/- 0.99 34.447% * 53.6874% (0.70 8.33 45.10) = 48.755% kept HG LEU 50 - HN ILE 79 7.66 +/- 1.50 5.769% * 1.7125% (0.20 0.94 0.26) = 0.260% kept HB3 LEU 31 - HN ILE 79 10.41 +/- 2.25 8.447% * 0.1606% (0.87 0.02 0.13) = 0.036% QG LYS+ 21 - HN ILE 79 10.31 +/- 1.72 2.127% * 0.1635% (0.89 0.02 0.02) = 0.009% HG12 ILE 48 - HN ILE 79 10.82 +/- 1.68 1.875% * 0.1312% (0.71 0.02 0.02) = 0.006% HB3 LYS+ 21 - HN ILE 79 11.03 +/- 2.02 2.326% * 0.0674% (0.37 0.02 0.02) = 0.004% QG LYS+ 92 - HN ILE 79 17.49 +/- 3.47 0.407% * 0.1369% (0.74 0.02 0.02) = 0.001% QG LYS+ 99 - HN ILE 79 20.88 +/- 5.92 0.348% * 0.1190% (0.65 0.02 0.02) = 0.001% QB ALA 116 - HN ILE 79 46.64 +/-14.30 0.067% * 0.1060% (0.58 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 68 (1.13, 9.19, 127.38 ppm): 9 chemical-shift based assignments, quality = 0.676, support = 6.44, residual support = 62.1: HG3 ARG+ 78 - HN ILE 79 3.63 +/- 0.95 32.515% * 61.5379% (0.86 5.67 71.38) = 67.118% kept QG2 THR 10 - HN ILE 79 3.78 +/- 0.99 29.536% * 31.7602% (0.30 8.33 45.10) = 31.466% kept QG2 THR 11 - HN ILE 79 8.03 +/- 1.52 5.648% * 4.3027% (0.28 1.24 1.74) = 0.815% kept HG3 LYS+ 20 - HN ILE 79 7.71 +/- 1.73 8.806% * 1.4814% (0.37 0.32 0.02) = 0.438% kept HB3 LYS+ 20 - HN ILE 79 7.05 +/- 1.51 11.334% * 0.2170% (0.86 0.02 0.02) = 0.082% QG2 THR 14 - HN ILE 79 8.94 +/- 2.18 5.146% * 0.2243% (0.89 0.02 0.02) = 0.039% HB3 LEU 68 - HN ILE 79 10.44 +/- 1.55 4.417% * 0.2170% (0.86 0.02 0.02) = 0.032% QG2 THR 2 - HN ILE 79 13.11 +/- 1.75 1.004% * 0.2248% (0.89 0.02 0.02) = 0.008% HG3 LYS+ 32 - HN ILE 79 13.54 +/- 3.07 1.594% * 0.0347% (0.14 0.02 0.12) = 0.002% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 69 (8.11, 9.19, 127.38 ppm): 7 chemical-shift based assignments, quality = 0.681, support = 3.66, residual support = 7.89: T HN GLU- 8 - HN ILE 79 4.30 +/- 1.55 68.795% * 98.6631% (0.68 10.00 3.66 7.90) = 99.900% kept T HN LEU 71 - HN ILE 79 13.39 +/- 1.31 6.234% * 0.8868% (0.61 10.00 0.02 0.02) = 0.081% HN GLY 25 - HN ILE 79 13.12 +/- 1.82 11.159% * 0.0531% (0.37 1.00 0.02 0.02) = 0.009% HN ASP- 54 - HN ILE 79 9.84 +/- 1.28 10.452% * 0.0255% (0.18 1.00 0.02 0.02) = 0.004% HN THR 2 - HN ILE 79 19.33 +/- 1.79 1.717% * 0.1291% (0.89 1.00 0.02 0.02) = 0.003% HN THR 106 - HN ILE 79 31.95 +/- 9.45 1.463% * 0.1158% (0.80 1.00 0.02 0.02) = 0.002% HN LYS+ 119 - HN ILE 79 62.55 +/-18.30 0.179% * 0.1265% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 1 structures by 0.38 A, kept. Peak 70 (0.71, 9.19, 127.38 ppm): 7 chemical-shift based assignments, quality = 0.881, support = 6.34, residual support = 138.3: QD1 ILE 79 - HN ILE 79 3.35 +/- 1.00 54.925% * 74.7133% (0.88 6.68 147.92) = 93.367% kept QG2 VAL 73 - HN ILE 79 7.47 +/- 3.06 14.178% * 18.5292% (0.87 1.68 2.38) = 5.977% kept QD1 LEU 57 - HN ILE 79 8.39 +/- 0.72 5.333% * 3.0033% (0.88 0.27 0.02) = 0.364% kept QG1 VAL 82 - HN ILE 79 9.77 +/- 1.30 4.163% * 2.1478% (0.58 0.29 0.02) = 0.203% kept QG2 VAL 4 - HN ILE 79 12.17 +/- 1.57 2.119% * 1.3461% (0.88 0.12 0.02) = 0.065% QD2 LEU 35 - HN ILE 79 6.98 +/- 2.58 17.538% * 0.0348% (0.14 0.02 0.02) = 0.014% QG1 VAL 4 - HN ILE 79 12.33 +/- 1.27 1.744% * 0.2255% (0.89 0.02 0.02) = 0.009% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 71 (4.85, 9.19, 127.38 ppm): 5 chemical-shift based assignments, quality = 0.86, support = 7.21, residual support = 144.9: O HA ILE 79 - HN ILE 79 2.92 +/- 0.02 80.437% * 85.0109% (0.86 10.0 7.32 147.92) = 97.085% kept HA THR 10 - HN ILE 79 5.97 +/- 1.15 13.825% * 14.8263% (0.84 1.0 3.56 45.10) = 2.910% kept HA ASP- 54 - HN ILE 79 10.89 +/- 1.89 2.490% * 0.0736% (0.74 1.0 0.02 0.02) = 0.003% HA ASN 12 - HN ILE 79 11.19 +/- 1.55 2.540% * 0.0463% (0.47 1.0 0.02 0.02) = 0.002% HA ASP- 83 - HN ILE 79 14.21 +/- 0.49 0.709% * 0.0429% (0.43 1.0 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 72 (9.45, 9.19, 127.38 ppm): 1 chemical-shift based assignment, quality = 0.612, support = 7.9, residual support = 45.1: T HN THR 10 - HN ILE 79 5.25 +/- 1.37 100.000% *100.0000% (0.61 10.00 7.90 45.10) = 100.000% kept Distance limit 4.98 A violated in 3 structures by 0.68 A, kept. Peak 73 (1.89, 9.19, 127.38 ppm): 11 chemical-shift based assignments, quality = 0.565, support = 0.02, residual support = 0.02: QB GLU- 89 - HN ILE 79 12.84 +/- 2.07 11.625% * 14.8244% (0.77 0.02 0.02) = 21.127% kept HB VAL 39 - HN ILE 79 13.38 +/- 3.54 11.028% * 13.6847% (0.71 0.02 0.02) = 18.501% kept HB3 LYS+ 33 - HN ILE 79 14.45 +/- 1.91 7.917% * 12.4100% (0.65 0.02 0.02) = 12.044% kept QB GLU- 60 - HN ILE 79 10.62 +/- 1.19 16.320% * 5.2748% (0.28 0.02 0.02) = 10.553% kept QB GLU- 98 - HN ILE 79 20.27 +/- 5.33 5.396% * 11.0557% (0.58 0.02 0.02) = 7.313% kept QB GLU- 101 - HN ILE 79 22.87 +/- 5.84 3.064% * 16.4931% (0.86 0.02 0.02) = 6.194% kept QB GLU- 94 - HN ILE 79 18.37 +/- 5.44 7.747% * 6.4141% (0.33 0.02 0.02) = 6.091% kept HB3 GLN 56 - HN ILE 79 11.22 +/- 0.69 14.611% * 3.3821% (0.18 0.02 0.02) = 6.058% kept HB2 LYS+ 66 - HN ILE 79 16.49 +/- 1.52 4.556% * 8.3186% (0.43 0.02 0.02) = 4.646% kept HB2 LYS+ 69 - HN ILE 79 15.40 +/- 1.49 5.671% * 5.8296% (0.30 0.02 0.02) = 4.053% kept HB2 LYS+ 58 - HN ILE 79 11.69 +/- 1.16 12.065% * 2.3129% (0.12 0.02 0.02) = 3.421% kept Distance limit 5.07 A violated in 19 structures by 3.14 A, eliminated. Peak unassigned. Peak 74 (5.12, 9.19, 127.38 ppm): 3 chemical-shift based assignments, quality = 0.756, support = 1.35, residual support = 3.69: HA THR 11 - HN ILE 79 9.28 +/- 1.04 31.558% * 80.7579% (0.89 1.61 1.74) = 70.602% kept HA PHE 51 - HN ILE 79 7.37 +/- 0.49 57.157% * 18.4002% (0.43 0.75 8.44) = 29.135% kept HA MET 46 - HN ILE 79 12.81 +/- 0.65 11.285% * 0.8420% (0.74 0.02 0.02) = 0.263% kept Distance limit 5.50 A violated in 9 structures by 1.49 A, kept. Peak 75 (7.66, 7.66, 127.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 76 (7.57, 7.66, 127.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 77 (7.55, 7.66, 127.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 78 (4.65, 7.66, 127.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 79 (1.21, 7.66, 127.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 80 (3.23, 7.66, 127.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 81 (7.99, 7.66, 127.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 82 (7.49, 7.66, 127.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 83 (5.10, 9.06, 127.03 ppm): 2 chemical-shift based assignments, quality = 0.365, support = 6.65, residual support = 84.7: O HA MET 46 - HN ARG+ 47 2.47 +/- 0.13 93.527% * 99.9491% (0.37 10.0 6.65 84.68) = 99.996% kept HA THR 11 - HN ARG+ 47 6.76 +/- 1.12 6.473% * 0.0509% (0.19 1.0 0.02 0.02) = 0.004% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 84 (9.06, 9.06, 127.03 ppm): 1 diagonal assignment: HN ARG+ 47 - HN ARG+ 47 (0.58) kept Peak 85 (1.65, 9.06, 127.03 ppm): 13 chemical-shift based assignments, quality = 0.482, support = 6.73, residual support = 209.8: O HB2 ARG+ 47 - HN ARG+ 47 2.66 +/- 0.54 80.389% * 97.8686% (0.48 10.0 6.74 210.05) = 99.887% kept QG2 THR 10 - HN ARG+ 47 6.38 +/- 0.74 7.136% * 1.1036% (0.36 1.0 0.30 0.47) = 0.100% HG2 LYS+ 34 - HN ARG+ 47 12.49 +/- 3.24 3.772% * 0.0741% (0.37 1.0 0.02 0.02) = 0.004% HD3 LYS+ 34 - HN ARG+ 47 11.67 +/- 2.42 3.159% * 0.0643% (0.32 1.0 0.02 0.02) = 0.003% HB2 LEU 7 - HN ARG+ 47 12.76 +/- 1.35 1.353% * 0.1156% (0.57 1.0 0.02 0.02) = 0.002% HG LEU 7 - HN ARG+ 47 14.23 +/- 1.62 0.917% * 0.0979% (0.48 1.0 0.02 0.02) = 0.001% QD LYS+ 99 - HN ARG+ 47 18.06 +/- 5.50 1.149% * 0.0741% (0.37 1.0 0.02 0.02) = 0.001% HB3 LYS+ 58 - HN ARG+ 47 15.27 +/- 1.31 0.667% * 0.1218% (0.60 1.0 0.02 0.02) = 0.001% QD LYS+ 92 - HN ARG+ 47 14.69 +/- 1.94 0.623% * 0.1128% (0.56 1.0 0.02 0.02) = 0.001% HB VAL 73 - HN ARG+ 47 16.88 +/- 2.54 0.544% * 0.0417% (0.21 1.0 0.02 0.02) = 0.000% QB LYS+ 118 - HN ARG+ 47 52.70 +/-14.49 0.162% * 0.0888% (0.44 1.0 0.02 0.02) = 0.000% QD LYS+ 119 - HN ARG+ 47 57.28 +/-15.20 0.066% * 0.1211% (0.60 1.0 0.02 0.02) = 0.000% QD LYS+ 120 - HN ARG+ 47 60.24 +/-15.37 0.064% * 0.1156% (0.57 1.0 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 86 (1.53, 9.06, 127.03 ppm): 9 chemical-shift based assignments, quality = 0.498, support = 0.283, residual support = 0.406: QG2 THR 10 - HN ARG+ 47 6.38 +/- 0.74 36.645% * 54.2661% (0.54 0.30 0.47) = 84.664% kept HG12 ILE 9 - HN ARG+ 47 10.30 +/- 2.73 16.418% * 11.9584% (0.12 0.30 0.02) = 8.359% kept QD LYS+ 21 - HN ARG+ 47 15.23 +/- 2.20 3.166% * 18.5746% (0.50 0.11 0.02) = 2.504% kept HG LEU 61 - HN ARG+ 47 10.80 +/- 4.16 17.586% * 2.4328% (0.37 0.02 0.19) = 1.822% kept HD3 LYS+ 20 - HN ARG+ 47 12.01 +/- 2.93 12.123% * 2.4328% (0.37 0.02 0.02) = 1.256% kept QD LYS+ 32 - HN ARG+ 47 10.22 +/- 1.66 10.169% * 2.4328% (0.37 0.02 0.02) = 1.053% kept HB3 LYS+ 58 - HN ARG+ 47 15.27 +/- 1.31 2.750% * 1.9479% (0.29 0.02 0.02) = 0.228% kept HB3 LYS+ 69 - HN ARG+ 47 21.75 +/- 1.31 0.917% * 1.9524% (0.29 0.02 0.02) = 0.076% QD LYS+ 118 - HN ARG+ 47 54.26 +/-14.31 0.225% * 4.0021% (0.60 0.02 0.02) = 0.038% Distance limit 4.00 A violated in 13 structures by 1.69 A, kept. Not enough support, support cutoff is 0.39 Peak unassigned. Peak 87 (8.62, 9.06, 127.03 ppm): 5 chemical-shift based assignments, quality = 0.581, support = 8.17, residual support = 35.8: T HN VAL 82 - HN ARG+ 47 2.04 +/- 0.58 96.835% * 96.9324% (0.58 10.00 8.17 35.82) = 99.953% kept HN LEU 61 - HN ARG+ 47 9.97 +/- 3.18 1.506% * 2.8763% (0.58 1.00 0.59 0.19) = 0.046% HN LEU 57 - HN ARG+ 47 14.06 +/- 0.81 0.542% * 0.0729% (0.44 1.00 0.02 0.02) = 0.000% HN GLU- 19 - HN ARG+ 47 14.22 +/- 2.10 1.026% * 0.0199% (0.12 1.00 0.02 0.02) = 0.000% HN MET 1 - HN ARG+ 47 29.16 +/- 1.64 0.091% * 0.0985% (0.59 1.00 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 88 (1.84, 9.06, 127.03 ppm): 11 chemical-shift based assignments, quality = 0.285, support = 6.66, residual support = 76.9: HB3 MET 46 - HN ARG+ 47 3.25 +/- 0.70 51.144% * 63.6788% (0.27 7.51 84.68) = 84.590% kept HB VAL 82 - HN ARG+ 47 4.81 +/- 0.92 23.855% * 23.7049% (0.37 2.07 35.82) = 14.688% kept HB2 LEU 50 - HN ARG+ 47 11.49 +/- 0.81 1.488% * 9.1941% (0.60 0.49 0.02) = 0.355% kept QG2 THR 10 - HN ARG+ 47 6.38 +/- 0.74 7.846% * 0.8916% (0.09 0.30 0.47) = 0.182% kept HG LEU 35 - HN ARG+ 47 9.68 +/- 2.68 3.229% * 1.2970% (0.39 0.11 0.02) = 0.109% kept HB2 LEU 35 - HN ARG+ 47 9.42 +/- 2.59 6.684% * 0.2447% (0.39 0.02 0.02) = 0.042% QB LYS+ 32 - HN ARG+ 47 9.38 +/- 2.22 2.733% * 0.2294% (0.37 0.02 0.02) = 0.016% HG2 LYS+ 32 - HN ARG+ 47 12.11 +/- 1.58 1.102% * 0.3707% (0.59 0.02 0.02) = 0.011% HG3 PRO 17 - HN ARG+ 47 15.30 +/- 1.97 0.765% * 0.2141% (0.34 0.02 0.02) = 0.004% HB3 LYS+ 58 - HN ARG+ 47 15.27 +/- 1.31 0.653% * 0.0804% (0.13 0.02 0.02) = 0.001% HB2 LYS+ 58 - HN ARG+ 47 16.32 +/- 1.26 0.501% * 0.0943% (0.15 0.02 0.02) = 0.001% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 89 (2.00, 9.06, 127.03 ppm): 12 chemical-shift based assignments, quality = 0.503, support = 6.18, residual support = 84.1: HG3 MET 46 - HN ARG+ 47 3.66 +/- 0.57 67.624% * 90.3999% (0.50 6.22 84.68) = 99.271% kept HB ILE 9 - HN ARG+ 47 10.25 +/- 2.12 4.928% * 5.1357% (0.59 0.30 0.02) = 0.411% kept HG3 GLU- 60 - HN ARG+ 47 10.48 +/- 2.81 6.092% * 2.6310% (0.39 0.23 0.02) = 0.260% kept HB3 LYS+ 34 - HN ARG+ 47 11.97 +/- 2.14 3.864% * 0.3119% (0.54 0.02 0.02) = 0.020% HB ILE 79 - HN ARG+ 47 9.68 +/- 0.56 4.495% * 0.1073% (0.19 0.02 0.02) = 0.008% QB MET 18 - HN ARG+ 47 9.79 +/- 1.69 5.948% * 0.0688% (0.12 0.02 0.02) = 0.007% QG MET 102 - HN ARG+ 47 21.78 +/- 6.41 1.113% * 0.3478% (0.60 0.02 0.02) = 0.006% HB2 GLU- 19 - HN ARG+ 47 16.43 +/- 2.29 1.048% * 0.3356% (0.58 0.02 0.02) = 0.006% QB LYS+ 99 - HN ARG+ 47 18.13 +/- 5.10 3.086% * 0.1073% (0.19 0.02 0.02) = 0.005% HG2 PRO 17 - HN ARG+ 47 15.70 +/- 1.88 1.113% * 0.1559% (0.27 0.02 0.02) = 0.003% HB3 MET 26 - HN ARG+ 47 19.41 +/- 2.69 0.553% * 0.3119% (0.54 0.02 0.02) = 0.003% HB VAL 114 - HN ARG+ 47 48.35 +/-14.71 0.135% * 0.0867% (0.15 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.05 A, kept. Peak 90 (0.85, 9.06, 127.03 ppm): 11 chemical-shift based assignments, quality = 0.445, support = 8.14, residual support = 39.5: QG2 VAL 84 - HN ARG+ 47 2.89 +/- 0.73 47.162% * 41.3523% (0.39 9.03 41.08) = 65.958% kept QG1 VAL 84 - HN ARG+ 47 4.54 +/- 0.92 19.379% * 46.2341% (0.56 7.08 41.08) = 30.302% kept QG2 VAL 39 - HN ARG+ 47 7.68 +/- 3.16 10.645% * 7.8599% (0.52 1.28 0.02) = 2.830% kept QD1 ILE 9 - HN ARG+ 47 8.20 +/- 2.44 7.864% * 2.0583% (0.58 0.30 0.02) = 0.547% kept QG2 ILE 9 - HN ARG+ 47 8.24 +/- 1.71 5.118% * 1.9127% (0.54 0.30 0.02) = 0.331% kept QG2 ILE 79 - HN ARG+ 47 7.00 +/- 0.97 5.206% * 0.0859% (0.37 0.02 0.02) = 0.015% QD2 LEU 37 - HN ARG+ 47 9.76 +/- 1.72 1.601% * 0.1339% (0.57 0.02 0.02) = 0.007% QD1 LEU 50 - HN ARG+ 47 10.73 +/- 0.99 1.120% * 0.0972% (0.41 0.02 0.02) = 0.004% QD1 LEU 68 - HN ARG+ 47 13.96 +/- 1.62 0.545% * 0.1388% (0.59 0.02 0.02) = 0.003% QD1 LEU 7 - HN ARG+ 47 11.35 +/- 1.34 0.990% * 0.0635% (0.27 0.02 0.02) = 0.002% HG LEU 71 - HN ARG+ 47 16.09 +/- 1.26 0.370% * 0.0635% (0.27 0.02 0.02) = 0.001% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 91 (0.68, 9.06, 127.03 ppm): 7 chemical-shift based assignments, quality = 0.413, support = 4.62, residual support = 35.8: QG1 VAL 82 - HN ARG+ 47 3.61 +/- 0.70 73.143% * 99.0967% (0.41 4.62 35.82) = 99.943% kept QD1 ILE 79 - HN ARG+ 47 8.89 +/- 1.45 9.290% * 0.1557% (0.15 0.02 0.02) = 0.020% QD1 LEU 57 - HN ARG+ 47 8.40 +/- 0.93 8.075% * 0.1557% (0.15 0.02 0.02) = 0.017% QD1 LEU 31 - HN ARG+ 47 10.87 +/- 1.31 4.377% * 0.1390% (0.13 0.02 0.02) = 0.008% QG2 VAL 73 - HN ARG+ 47 13.66 +/- 2.83 2.498% * 0.1736% (0.17 0.02 0.02) = 0.006% QG2 VAL 4 - HN ARG+ 47 17.34 +/- 2.20 1.211% * 0.1557% (0.15 0.02 0.02) = 0.003% QG1 VAL 4 - HN ARG+ 47 17.02 +/- 1.91 1.405% * 0.1236% (0.12 0.02 0.02) = 0.002% Distance limit 4.15 A violated in 0 structures by 0.08 A, kept. Peak 92 (2.24, 9.06, 127.03 ppm): 7 chemical-shift based assignments, quality = 0.588, support = 6.77, residual support = 83.4: HG2 MET 46 - HN ARG+ 47 3.17 +/- 0.83 57.197% * 92.8518% (0.60 6.91 84.68) = 97.273% kept HB VAL 84 - HN ARG+ 47 4.85 +/- 1.17 23.510% * 5.9470% (0.13 1.98 41.08) = 2.561% kept HG2 GLN 49 - HN ARG+ 47 6.70 +/- 1.33 11.390% * 0.7301% (0.34 0.10 1.61) = 0.152% kept HB2 GLN 49 - HN ARG+ 47 7.57 +/- 0.66 5.597% * 0.0832% (0.19 0.02 1.61) = 0.009% QG GLU- 94 - HN ARG+ 47 16.48 +/- 3.02 0.772% * 0.2487% (0.56 0.02 0.02) = 0.004% HG2 PRO 23 - HN ARG+ 47 16.38 +/- 2.15 0.608% * 0.0919% (0.21 0.02 0.02) = 0.001% HB3 TYR 22 - HN ARG+ 47 14.23 +/- 1.68 0.927% * 0.0472% (0.11 0.02 0.02) = 0.001% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 93 (4.66, 9.06, 127.03 ppm): 7 chemical-shift based assignments, quality = 0.556, support = 8.08, residual support = 210.0: O HA ARG+ 47 - HN ARG+ 47 2.88 +/- 0.03 91.492% * 99.6193% (0.56 10.0 8.08 210.05) = 99.994% kept HA LEU 61 - HN ARG+ 47 11.66 +/- 3.66 2.643% * 0.1079% (0.60 1.0 0.02 0.19) = 0.003% HA PRO 17 - HN ARG+ 47 12.08 +/- 1.81 1.807% * 0.0611% (0.34 1.0 0.02 0.02) = 0.001% HA ASP- 15 - HN ARG+ 47 12.62 +/- 2.40 2.027% * 0.0444% (0.25 1.0 0.02 0.02) = 0.001% HA SER 67 - HN ARG+ 47 17.15 +/- 1.13 0.455% * 0.1079% (0.60 1.0 0.02 0.02) = 0.001% HA MET 18 - HN ARG+ 47 13.37 +/- 1.91 1.160% * 0.0405% (0.23 1.0 0.02 0.02) = 0.001% HA SER 27 - HN ARG+ 47 18.07 +/- 1.60 0.416% * 0.0189% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 94 (4.86, 9.06, 127.03 ppm): 4 chemical-shift based assignments, quality = 0.572, support = 1.67, residual support = 1.56: HA ASP- 83 - HN ARG+ 47 5.00 +/- 0.58 66.582% * 83.1584% (0.59 1.72 1.63) = 94.527% kept HA THR 10 - HN ARG+ 47 8.44 +/- 1.63 20.461% * 15.1802% (0.25 0.75 0.47) = 5.303% kept HA ILE 79 - HN ARG+ 47 9.40 +/- 0.68 11.673% * 0.7525% (0.46 0.02 0.02) = 0.150% kept HA ASP- 54 - HN ARG+ 47 19.46 +/- 1.59 1.284% * 0.9090% (0.56 0.02 0.02) = 0.020% Distance limit 4.60 A violated in 0 structures by 0.37 A, kept. Peak 95 (5.26, 9.06, 127.03 ppm): 2 chemical-shift based assignments, quality = 0.293, support = 3.0, residual support = 5.99: HA ALA 81 - HN ARG+ 47 2.78 +/- 0.81 96.975% * 95.6166% (0.29 3.00 6.00) = 99.857% kept HA TYR 22 - HN ARG+ 47 14.99 +/- 2.30 3.025% * 4.3834% (0.48 0.08 0.02) = 0.143% kept Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 96 (1.35, 9.06, 127.03 ppm): 11 chemical-shift based assignments, quality = 0.569, support = 7.46, residual support = 207.2: HG3 ARG+ 47 - HN ARG+ 47 3.96 +/- 0.89 53.949% * 94.7999% (0.57 7.56 210.05) = 98.654% kept QG2 THR 10 - HN ARG+ 47 6.38 +/- 0.74 17.807% * 3.6619% (0.55 0.30 0.47) = 1.258% kept HB3 LEU 35 - HN ARG+ 47 8.88 +/- 2.60 13.556% * 0.1715% (0.39 0.02 0.02) = 0.045% HB2 LYS+ 20 - HN ARG+ 47 11.45 +/- 2.29 3.044% * 0.2559% (0.58 0.02 0.02) = 0.015% HB3 LEU 7 - HN ARG+ 47 13.17 +/- 1.41 1.847% * 0.2027% (0.46 0.02 0.02) = 0.007% HG2 LYS+ 20 - HN ARG+ 47 10.26 +/- 2.55 4.977% * 0.0661% (0.15 0.02 0.02) = 0.006% HB3 LEU 28 - HN ARG+ 47 15.63 +/- 1.93 1.245% * 0.2559% (0.58 0.02 0.02) = 0.006% QG LYS+ 109 - HN ARG+ 47 32.22 +/-11.04 0.771% * 0.2508% (0.57 0.02 0.02) = 0.004% HG LEU 28 - HN ARG+ 47 14.44 +/- 2.06 1.632% * 0.0818% (0.19 0.02 0.02) = 0.003% HG3 LYS+ 58 - HN ARG+ 47 15.61 +/- 0.86 1.070% * 0.0818% (0.19 0.02 0.02) = 0.002% QG LYS+ 120 - HN ARG+ 47 59.30 +/-15.26 0.102% * 0.1715% (0.39 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 97 (7.25, 9.06, 127.03 ppm): 4 chemical-shift based assignments, quality = 0.6, support = 6.97, residual support = 84.5: HN MET 46 - HN ARG+ 47 4.47 +/- 0.12 74.934% * 98.8902% (0.60 6.99 84.68) = 99.780% kept QE PHE 91 - HN ARG+ 47 10.18 +/- 2.52 16.653% * 0.9341% (0.09 0.43 0.02) = 0.209% kept QD PHE 16 - HN ARG+ 47 12.24 +/- 1.79 4.933% * 0.0968% (0.21 0.02 0.02) = 0.006% HN ASP- 63 - HN ARG+ 47 13.54 +/- 2.43 3.480% * 0.0789% (0.17 0.02 0.02) = 0.004% Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 98 (1.04, 9.06, 127.03 ppm): 4 chemical-shift based assignments, quality = 0.194, support = 0.271, residual support = 0.292: QG2 THR 10 - HN ARG+ 47 6.38 +/- 0.74 58.191% * 24.4924% (0.10 0.30 0.47) = 60.037% kept HB3 LEU 50 - HN ARG+ 47 11.38 +/- 1.00 12.621% * 67.4966% (0.34 0.25 0.02) = 35.885% kept QG2 THR 62 - HN ARG+ 47 10.41 +/- 2.87 21.943% * 2.6385% (0.17 0.02 0.02) = 2.439% kept QD2 LEU 71 - HN ARG+ 47 13.70 +/- 1.74 7.244% * 5.3726% (0.34 0.02 0.02) = 1.640% kept Distance limit 5.15 A violated in 4 structures by 0.99 A, kept. Not enough support, support cutoff is 0.39 Peak unassigned. Peak 99 (0.72, 8.61, 126.56 ppm): 8 chemical-shift based assignments, quality = 0.771, support = 8.03, residual support = 279.2: QD1 LEU 57 - HN LEU 57 4.12 +/- 0.15 68.998% * 98.7356% (0.77 8.03 279.44) = 99.929% kept QD1 ILE 79 - HN LEU 57 9.56 +/- 1.22 6.756% * 0.2458% (0.77 0.02 0.02) = 0.024% QG2 VAL 73 - HN LEU 57 10.21 +/- 1.04 5.037% * 0.2367% (0.74 0.02 0.02) = 0.017% QD2 LEU 35 - HN LEU 57 10.60 +/- 2.06 9.872% * 0.0875% (0.27 0.02 0.02) = 0.013% QG2 ILE 48 - HN LEU 57 10.51 +/- 0.93 4.566% * 0.0707% (0.22 0.02 0.02) = 0.005% QG1 VAL 82 - HN LEU 57 12.32 +/- 1.01 2.768% * 0.1165% (0.37 0.02 0.02) = 0.005% QG1 VAL 4 - HN LEU 57 17.04 +/- 0.88 0.996% * 0.2616% (0.82 0.02 0.02) = 0.004% QG2 VAL 4 - HN LEU 57 17.07 +/- 0.90 1.008% * 0.2458% (0.77 0.02 0.02) = 0.004% Distance limit 4.26 A violated in 0 structures by 0.01 A, kept. Peak 100 (1.17, 8.61, 126.56 ppm): 7 chemical-shift based assignments, quality = 0.881, support = 8.78, residual support = 279.4: O HB3 LEU 57 - HN LEU 57 2.60 +/- 0.23 93.906% * 99.6164% (0.88 10.0 8.78 279.44) = 99.996% kept QG2 THR 10 - HN LEU 57 9.38 +/- 1.49 3.440% * 0.0441% (0.39 1.0 0.02 0.02) = 0.002% HG2 ARG+ 74 - HN LEU 57 13.37 +/- 1.32 0.804% * 0.0970% (0.86 1.0 0.02 0.02) = 0.001% QG2 THR 111 - HN LEU 57 36.48 +/-11.42 0.686% * 0.0985% (0.87 1.0 0.02 0.02) = 0.001% HG13 ILE 48 - HN LEU 57 13.37 +/- 1.16 0.829% * 0.0343% (0.30 1.0 0.02 0.02) = 0.000% QG2 THR 42 - HN LEU 57 18.14 +/- 1.35 0.295% * 0.0529% (0.47 1.0 0.02 0.02) = 0.000% QG LYS+ 118 - HN LEU 57 55.81 +/-15.05 0.039% * 0.0569% (0.50 1.0 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 101 (1.58, 8.61, 126.56 ppm): 11 chemical-shift based assignments, quality = 0.841, support = 8.77, residual support = 275.3: O HB2 LEU 57 - HN LEU 57 2.42 +/- 0.18 78.411% * 68.8221% (0.84 10.0 8.92 279.44) = 96.181% kept QD LYS+ 58 - HN LEU 57 5.62 +/- 1.00 9.098% * 19.0278% (0.89 1.0 5.23 170.62) = 3.085% kept HB3 LYS+ 58 - HN LEU 57 6.96 +/- 0.31 3.470% * 11.7478% (0.69 1.0 4.19 170.62) = 0.727% kept HB3 GLN 49 - HN LEU 57 6.69 +/- 1.05 4.552% * 0.0412% (0.50 1.0 0.02 43.23) = 0.003% QG2 THR 10 - HN LEU 57 9.38 +/- 1.49 1.670% * 0.0573% (0.70 1.0 0.02 0.02) = 0.002% HG2 ARG+ 47 - HN LEU 57 12.48 +/- 1.69 0.747% * 0.0726% (0.89 1.0 0.02 0.02) = 0.001% HG3 LYS+ 34 - HN LEU 57 17.29 +/- 3.26 0.404% * 0.0688% (0.84 1.0 0.02 0.02) = 0.000% QD LYS+ 66 - HN LEU 57 14.93 +/- 1.78 0.403% * 0.0383% (0.47 1.0 0.02 0.02) = 0.000% HB3 LEU 37 - HN LEU 57 19.26 +/- 4.63 0.753% * 0.0202% (0.25 1.0 0.02 0.02) = 0.000% QD LYS+ 69 - HN LEU 57 14.19 +/- 1.89 0.449% * 0.0326% (0.40 1.0 0.02 0.02) = 0.000% QB ARG+ 115 - HN LEU 57 48.33 +/-14.05 0.043% * 0.0713% (0.87 1.0 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 102 (4.41, 8.61, 126.56 ppm): 8 chemical-shift based assignments, quality = 0.872, support = 8.66, residual support = 81.3: O HA GLN 56 - HN LEU 57 2.35 +/- 0.17 96.085% * 83.6390% (0.87 10.0 8.69 81.12) = 99.545% kept HA1 GLY 59 - HN LEU 57 8.29 +/- 0.20 2.286% * 16.0362% (0.88 1.0 3.79 121.43) = 0.454% kept HA ASP- 70 - HN LEU 57 13.03 +/- 2.76 0.806% * 0.0449% (0.47 1.0 0.02 0.02) = 0.000% HA TYR 107 - HN LEU 57 35.37 +/-10.61 0.260% * 0.0552% (0.58 1.0 0.02 0.02) = 0.000% HB THR 42 - HN LEU 57 20.95 +/- 1.93 0.175% * 0.0788% (0.82 1.0 0.02 0.02) = 0.000% HA SER 103 - HN LEU 57 28.21 +/- 7.00 0.180% * 0.0586% (0.61 1.0 0.02 0.02) = 0.000% HA SER 113 - HN LEU 57 49.65 +/-14.34 0.054% * 0.0683% (0.71 1.0 0.02 0.02) = 0.000% HA ARG+ 110 - HN LEU 57 41.46 +/-12.88 0.155% * 0.0190% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 103 (8.60, 8.61, 126.56 ppm): 1 diagonal assignment: HN LEU 57 - HN LEU 57 (0.87) kept Peak 104 (3.42, 8.61, 126.56 ppm): 1 chemical-shift based assignment, quality = 0.611, support = 8.46, residual support = 279.4: O HA LEU 57 - HN LEU 57 2.86 +/- 0.04 100.000% *100.0000% (0.61 10.0 8.46 279.44) = 100.000% kept Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 105 (1.92, 8.61, 126.56 ppm): 6 chemical-shift based assignments, quality = 0.888, support = 7.31, residual support = 81.0: HB3 GLN 56 - HN LEU 57 4.15 +/- 0.39 70.637% * 99.0520% (0.89 7.32 81.12) = 99.911% kept QB GLU- 94 - HN LEU 57 18.29 +/- 6.91 18.349% * 0.2499% (0.82 0.02 0.02) = 0.065% HB2 LEU 71 - HN LEU 57 9.99 +/- 1.96 6.597% * 0.1113% (0.37 0.02 0.02) = 0.010% HB2 LYS+ 66 - HN LEU 57 14.19 +/- 2.52 2.375% * 0.2261% (0.74 0.02 0.02) = 0.008% HB3 GLU- 19 - HN LEU 57 18.62 +/- 2.72 1.060% * 0.1966% (0.65 0.02 0.02) = 0.003% HB3 LYS+ 33 - HN LEU 57 17.96 +/- 1.67 0.982% * 0.1642% (0.54 0.02 0.02) = 0.002% Distance limit 4.12 A violated in 0 structures by 0.18 A, kept. Peak 106 (7.00, 8.61, 126.56 ppm): 2 chemical-shift based assignments, quality = 0.796, support = 6.72, residual support = 133.4: QE PHE 51 - HN LEU 57 3.20 +/- 0.35 91.451% * 95.7518% (0.80 6.75 133.98) = 99.587% kept HD2 HIS 80 - HN LEU 57 8.13 +/- 1.60 8.549% * 4.2482% (0.47 0.51 0.37) = 0.413% kept Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 107 (0.13, 8.61, 126.56 ppm): 1 chemical-shift based assignment, quality = 0.841, support = 8.58, residual support = 279.4: QD2 LEU 57 - HN LEU 57 4.09 +/- 0.17 100.000% *100.0000% (0.84 8.58 279.44) = 100.000% kept Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 108 (2.10, 8.61, 126.56 ppm): 4 chemical-shift based assignments, quality = 0.841, support = 7.74, residual support = 81.1: HG3 GLN 56 - HN LEU 57 4.14 +/- 0.51 92.154% * 99.5267% (0.84 7.74 81.12) = 99.986% kept HB2 LEU 28 - HN LEU 57 13.57 +/- 2.03 3.066% * 0.2694% (0.88 0.02 0.02) = 0.009% HB2 LYS+ 34 - HN LEU 57 16.16 +/- 3.56 3.066% * 0.1020% (0.33 0.02 0.02) = 0.003% HB VAL 43 - HN LEU 57 17.25 +/- 2.20 1.714% * 0.1020% (0.33 0.02 0.02) = 0.002% Distance limit 4.13 A violated in 0 structures by 0.22 A, kept. Peak 109 (0.96, 8.61, 126.56 ppm): 4 chemical-shift based assignments, quality = 0.646, support = 8.5, residual support = 279.4: HG LEU 57 - HN LEU 57 4.37 +/- 0.20 90.237% * 99.4679% (0.65 8.50 279.44) = 99.979% kept HG3 ARG+ 74 - HN LEU 57 13.16 +/- 1.61 3.949% * 0.2213% (0.61 0.02 0.02) = 0.010% QG2 VAL 43 - HN LEU 57 13.21 +/- 1.55 3.943% * 0.2213% (0.61 0.02 0.02) = 0.010% QG2 THR 41 - HN LEU 57 16.57 +/- 1.76 1.872% * 0.0896% (0.25 0.02 0.02) = 0.002% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 110 (6.71, 8.61, 126.56 ppm): 2 chemical-shift based assignments, quality = 0.712, support = 8.11, residual support = 134.0: QD PHE 51 - HN LEU 57 2.95 +/- 0.44 98.575% * 99.6958% (0.71 8.11 133.98) = 99.996% kept QD TYR 5 - HN LEU 57 12.91 +/- 0.68 1.425% * 0.3042% (0.88 0.02 0.02) = 0.004% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 113 (2.31, 8.61, 126.56 ppm): 1 chemical-shift based assignment, quality = 0.881, support = 7.9, residual support = 81.1: HG2 GLN 56 - HN LEU 57 4.29 +/- 0.82 100.000% *100.0000% (0.88 7.90 81.12) = 100.000% kept Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 114 (9.38, 9.38, 126.12 ppm): 1 diagonal assignment: HN GLN 49 - HN GLN 49 (0.79) kept Peak 115 (4.94, 9.38, 126.12 ppm): 3 chemical-shift based assignments, quality = 0.843, support = 5.4, residual support = 39.8: O HA ILE 48 - HN GLN 49 2.25 +/- 0.06 98.089% * 99.8323% (0.84 10.0 5.40 39.80) = 99.998% kept HA GLU- 19 - HN GLN 49 11.87 +/- 2.28 1.353% * 0.1091% (0.92 1.0 0.02 0.02) = 0.002% HA ASP- 6 - HN GLN 49 13.02 +/- 1.08 0.558% * 0.0586% (0.49 1.0 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 116 (2.24, 9.38, 126.12 ppm): 7 chemical-shift based assignments, quality = 0.472, support = 6.16, residual support = 176.1: O HB2 GLN 49 - HN GLN 49 2.98 +/- 0.41 51.929% * 77.9286% (0.49 10.0 6.03 176.98) = 85.692% kept HG2 GLN 49 - HN GLN 49 3.59 +/- 0.73 36.378% * 17.9459% (0.32 1.0 7.10 176.98) = 13.824% kept HG2 MET 46 - HN GLN 49 7.08 +/- 1.16 5.797% * 3.8805% (0.84 1.0 0.58 0.02) = 0.476% kept HB VAL 84 - HN GLN 49 10.08 +/- 1.40 2.105% * 0.0609% (0.39 1.0 0.02 0.02) = 0.003% HB3 TYR 22 - HN GLN 49 9.88 +/- 1.27 2.259% * 0.0505% (0.32 1.0 0.02 0.02) = 0.002% QG GLU- 94 - HN GLN 49 17.40 +/- 4.48 0.526% * 0.1076% (0.68 1.0 0.02 0.02) = 0.001% HG2 PRO 23 - HN GLN 49 12.68 +/- 1.74 1.007% * 0.0259% (0.16 1.0 0.02 0.02) = 0.001% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 117 (0.74, 9.38, 126.12 ppm): 8 chemical-shift based assignments, quality = 0.799, support = 4.31, residual support = 32.5: QG2 ILE 48 - HN GLN 49 3.51 +/- 0.44 33.325% * 61.0963% (0.89 4.87 39.80) = 77.851% kept QD1 LEU 61 - HN GLN 49 6.84 +/- 2.86 13.411% * 20.2923% (0.46 3.14 4.81) = 10.406% kept QD2 LEU 35 - HN GLN 49 5.17 +/- 1.39 16.532% * 8.3159% (0.92 0.64 0.02) = 5.257% kept QD1 ILE 79 - HN GLN 49 5.25 +/- 1.57 18.568% * 6.3937% (0.16 2.75 2.89) = 4.539% kept QD1 LEU 57 - HN GLN 49 5.14 +/- 0.72 13.502% * 3.7553% (0.16 1.62 43.23) = 1.939% kept QG2 VAL 73 - HN GLN 49 9.13 +/- 2.54 3.243% * 0.0409% (0.15 0.02 0.02) = 0.005% QG1 VAL 4 - HN GLN 49 13.77 +/- 1.38 0.778% * 0.0591% (0.21 0.02 0.02) = 0.002% QG2 VAL 4 - HN GLN 49 14.06 +/- 1.39 0.641% * 0.0465% (0.16 0.02 0.02) = 0.001% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 118 (1.61, 9.38, 126.12 ppm): 13 chemical-shift based assignments, quality = 0.674, support = 7.01, residual support = 159.2: O HB3 GLN 49 - HN GLN 49 3.55 +/- 0.50 34.574% * 80.1974% (0.68 10.0 7.49 176.98) = 89.780% kept QG2 THR 10 - HN GLN 49 4.43 +/- 0.91 23.235% * 11.3258% (0.67 1.0 2.88 2.36) = 8.521% kept HB2 ARG+ 47 - HN GLN 49 5.29 +/- 0.77 12.142% * 1.9631% (0.16 1.0 2.03 1.61) = 0.772% kept HG2 ARG+ 47 - HN GLN 49 6.57 +/- 0.90 7.029% * 2.6365% (0.19 1.0 2.41 1.61) = 0.600% kept HB2 LEU 57 - HN GLN 49 7.77 +/- 0.60 3.739% * 1.2783% (0.29 1.0 0.75 43.23) = 0.155% kept HB3 LYS+ 58 - HN GLN 49 9.61 +/- 1.02 2.049% * 2.2230% (0.85 1.0 0.45 0.02) = 0.147% kept HG2 LYS+ 34 - HN GLN 49 10.11 +/- 3.47 8.548% * 0.0341% (0.29 1.0 0.02 0.02) = 0.009% HB3 LEU 37 - HN GLN 49 11.73 +/- 2.29 1.949% * 0.1066% (0.91 1.0 0.02 0.02) = 0.007% HD3 LYS+ 34 - HN GLN 49 10.13 +/- 2.21 2.461% * 0.0415% (0.35 1.0 0.02 0.02) = 0.003% HB VAL 73 - HN GLN 49 11.28 +/- 2.31 1.585% * 0.0625% (0.53 1.0 0.02 0.02) = 0.003% QD LYS+ 66 - HN GLN 49 14.85 +/- 0.86 0.534% * 0.0844% (0.72 1.0 0.02 0.02) = 0.001% QD LYS+ 58 - HN GLN 49 9.94 +/- 0.97 2.072% * 0.0193% (0.16 1.0 0.02 0.02) = 0.001% QB ARG+ 115 - HN GLN 49 46.71 +/-14.31 0.084% * 0.0275% (0.23 1.0 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 119 (5.24, 9.38, 126.12 ppm): 3 chemical-shift based assignments, quality = 0.829, support = 4.96, residual support = 31.3: HA ALA 81 - HN GLN 49 4.23 +/- 0.57 54.416% * 59.0635% (0.94 4.94 13.37) = 66.603% kept HA LEU 50 - HN GLN 49 4.72 +/- 0.24 41.272% * 38.8281% (0.61 5.02 67.46) = 33.209% kept HA TYR 22 - HN GLN 49 11.45 +/- 1.69 4.312% * 2.1083% (0.82 0.20 0.02) = 0.188% kept Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 120 (4.84, 9.38, 126.12 ppm): 5 chemical-shift based assignments, quality = 0.832, support = 2.29, residual support = 2.78: HA ILE 79 - HN GLN 49 4.33 +/- 0.70 62.855% * 57.8594% (0.82 2.50 2.89) = 82.755% kept HA THR 10 - HN GLN 49 7.53 +/- 1.61 19.565% * 36.0826% (0.94 1.36 2.36) = 16.064% kept HA ASN 12 - HN GLN 49 9.05 +/- 1.27 10.438% * 4.1605% (0.65 0.23 0.02) = 0.988% kept HA ASP- 83 - HN GLN 49 10.58 +/- 0.62 5.010% * 1.5313% (0.32 0.17 0.02) = 0.175% kept HA ASP- 54 - HN GLN 49 14.48 +/- 1.47 2.132% * 0.3663% (0.65 0.02 0.02) = 0.018% Distance limit 4.47 A violated in 0 structures by 0.14 A, kept. Peak 121 (2.04, 9.38, 126.12 ppm): 12 chemical-shift based assignments, quality = 0.903, support = 6.78, residual support = 161.6: HG3 GLN 49 - HN GLN 49 3.53 +/- 0.74 47.220% * 73.5043% (0.94 7.19 176.98) = 91.158% kept HB ILE 79 - HN GLN 49 5.72 +/- 0.91 15.017% * 18.3643% (0.61 2.77 2.89) = 7.243% kept HG3 GLU- 60 - HN GLN 49 7.76 +/- 2.17 8.740% * 6.1454% (0.29 1.94 6.26) = 1.411% kept HB2 LEU 31 - HN GLN 49 8.41 +/- 1.14 4.630% * 0.9975% (0.26 0.35 0.19) = 0.121% kept QB MET 18 - HN GLN 49 8.86 +/- 1.77 10.565% * 0.1641% (0.75 0.02 0.02) = 0.046% HG3 MET 46 - HN GLN 49 7.98 +/- 1.26 7.457% * 0.0359% (0.16 0.02 0.02) = 0.007% HB VAL 38 - HN GLN 49 9.90 +/- 1.24 3.327% * 0.0570% (0.26 0.02 0.02) = 0.005% QG MET 96 - HN GLN 49 18.78 +/- 4.11 0.645% * 0.1978% (0.91 0.02 0.02) = 0.003% HB2 GLN 56 - HN GLN 49 12.12 +/- 0.77 1.506% * 0.0632% (0.29 0.02 0.02) = 0.003% QB LYS+ 99 - HN GLN 49 19.12 +/- 4.44 0.534% * 0.1326% (0.61 0.02 0.02) = 0.002% HB VAL 97 - HN GLN 49 21.40 +/- 4.29 0.306% * 0.1892% (0.87 0.02 0.02) = 0.002% HB VAL 114 - HN GLN 49 49.25 +/-15.21 0.053% * 0.1488% (0.68 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 122 (3.31, 9.38, 126.12 ppm): 4 chemical-shift based assignments, quality = 0.92, support = 6.38, residual support = 92.8: HB2 HIS 80 - HN GLN 49 3.95 +/- 0.94 83.333% * 97.4650% (0.92 6.40 93.09) = 99.655% kept QB TYR 77 - HN GLN 49 8.66 +/- 1.00 12.346% * 2.2317% (0.68 0.20 0.02) = 0.338% kept HD2 ARG+ 74 - HN GLN 49 15.77 +/- 1.10 1.792% * 0.2488% (0.75 0.02 0.02) = 0.005% HA ARG+ 74 - HN GLN 49 14.07 +/- 1.26 2.529% * 0.0544% (0.16 0.02 0.02) = 0.002% Distance limit 4.79 A violated in 0 structures by 0.03 A, kept. Peak 123 (6.99, 9.38, 126.12 ppm): 2 chemical-shift based assignments, quality = 0.773, support = 5.34, residual support = 73.3: HD2 HIS 80 - HN GLN 49 5.46 +/- 0.86 43.690% * 81.0422% (0.87 6.13 93.09) = 76.835% kept QE PHE 51 - HN GLN 49 4.90 +/- 0.73 56.310% * 18.9578% (0.46 2.72 7.83) = 23.165% kept Distance limit 5.05 A violated in 0 structures by 0.01 A, kept. Peak 126 (1.26, 9.38, 126.12 ppm): 9 chemical-shift based assignments, quality = 0.745, support = 3.01, residual support = 21.9: QG2 THR 10 - HN GLN 49 4.43 +/- 0.91 35.329% * 19.6702% (0.67 2.88 2.36) = 39.564% kept HG LEU 50 - HN GLN 49 6.81 +/- 1.07 13.234% * 39.6997% (0.93 4.18 67.46) = 29.911% kept HG13 ILE 79 - HN GLN 49 6.18 +/- 1.11 16.839% * 12.5846% (0.53 2.32 2.89) = 12.065% kept HG LEU 31 - HN GLN 49 7.93 +/- 1.18 9.265% * 19.1174% (0.92 2.03 0.19) = 10.084% kept HB3 LEU 61 - HN GLN 49 8.26 +/- 3.51 17.023% * 8.6179% (0.53 1.59 4.81) = 8.352% kept HB3 LEU 31 - HN GLN 49 8.93 +/- 1.16 5.711% * 0.0478% (0.23 0.02 0.19) = 0.016% QG LYS+ 99 - HN GLN 49 19.45 +/- 4.80 0.643% * 0.1086% (0.53 0.02 0.02) = 0.004% QG LYS+ 21 - HN GLN 49 12.88 +/- 1.49 1.719% * 0.0296% (0.15 0.02 0.02) = 0.003% QB ALA 116 - HN GLN 49 45.97 +/-13.43 0.238% * 0.1241% (0.61 0.02 0.02) = 0.002% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 128 (4.65, 9.38, 126.12 ppm): 7 chemical-shift based assignments, quality = 0.901, support = 1.92, residual support = 2.04: HA ARG+ 47 - HN GLN 49 5.46 +/- 0.36 46.297% * 72.3409% (0.92 2.09 1.61) = 86.042% kept HA LEU 61 - HN GLN 49 8.55 +/- 2.85 20.687% * 25.6470% (0.79 0.87 4.81) = 13.630% kept HA PRO 17 - HN GLN 49 10.59 +/- 1.76 9.590% * 0.6322% (0.84 0.02 0.02) = 0.156% kept HA SER 67 - HN GLN 49 12.21 +/- 1.14 4.571% * 0.5888% (0.79 0.02 0.02) = 0.069% HA ASP- 15 - HN GLN 49 13.28 +/- 2.09 4.209% * 0.5387% (0.72 0.02 0.02) = 0.058% HA THR 42 - HN GLN 49 11.33 +/- 1.36 5.713% * 0.1569% (0.21 0.02 0.02) = 0.023% HA MET 18 - HN GLN 49 12.09 +/- 2.06 8.934% * 0.0954% (0.13 0.02 0.02) = 0.022% Distance limit 5.50 A violated in 0 structures by 0.04 A, kept. Peak 129 (0.63, 8.00, 125.97 ppm): 3 chemical-shift based assignments, quality = 0.48, support = 3.82, residual support = 14.2: O QB ALA 24 - HN ALA 24 2.29 +/- 0.17 93.104% * 98.6665% (0.48 10.0 3.82 14.24) = 99.913% kept QD1 LEU 31 - HN ALA 24 6.00 +/- 0.80 6.162% * 1.2849% (0.16 1.0 0.78 0.02) = 0.086% QD1 ILE 48 - HN ALA 24 13.63 +/- 1.77 0.734% * 0.0486% (0.24 1.0 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 130 (4.53, 8.00, 125.97 ppm): 11 chemical-shift based assignments, quality = 0.57, support = 3.22, residual support = 22.9: O HA PRO 23 - HN ALA 24 2.30 +/- 0.15 98.159% * 99.4332% (0.57 10.0 3.22 22.91) = 99.999% kept HA LYS+ 20 - HN ALA 24 12.02 +/- 0.85 0.715% * 0.0949% (0.54 1.0 0.02 0.02) = 0.001% HA TYR 100 - HN ALA 24 29.05 +/- 9.17 0.256% * 0.0488% (0.28 1.0 0.02 0.02) = 0.000% HA THR 41 - HN ALA 24 21.78 +/- 1.79 0.131% * 0.0689% (0.39 1.0 0.02 0.02) = 0.000% HA SER 45 - HN ALA 24 24.06 +/- 1.48 0.092% * 0.0926% (0.53 1.0 0.02 0.02) = 0.000% HB THR 11 - HN ALA 24 21.98 +/- 1.17 0.114% * 0.0568% (0.33 1.0 0.02 0.02) = 0.000% HA PHE 91 - HN ALA 24 27.14 +/- 3.34 0.068% * 0.0900% (0.52 1.0 0.02 0.02) = 0.000% HB THR 10 - HN ALA 24 17.87 +/- 1.39 0.226% * 0.0250% (0.14 1.0 0.02 0.02) = 0.000% HA ASP- 93 - HN ALA 24 27.46 +/- 5.19 0.080% * 0.0412% (0.24 1.0 0.02 0.02) = 0.000% HA MET 96 - HN ALA 24 29.78 +/- 6.83 0.076% * 0.0310% (0.18 1.0 0.02 0.02) = 0.000% HA THR 14 - HN ALA 24 24.62 +/- 1.63 0.083% * 0.0176% (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 131 (3.59, 8.00, 125.97 ppm): 4 chemical-shift based assignments, quality = 0.571, support = 3.77, residual support = 14.3: O HA ALA 24 - HN ALA 24 2.88 +/- 0.08 83.412% * 94.6653% (0.57 10.0 3.76 14.24) = 99.037% kept HA2 GLY 25 - HN ALA 24 5.33 +/- 0.49 14.802% * 5.1797% (0.14 1.0 4.39 21.56) = 0.962% kept HA LYS+ 32 - HN ALA 24 12.19 +/- 1.38 1.566% * 0.0612% (0.37 1.0 0.02 0.02) = 0.001% HD3 PRO 17 - HN ALA 24 21.19 +/- 1.50 0.220% * 0.0938% (0.57 1.0 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 132 (4.37, 8.00, 125.97 ppm): 9 chemical-shift based assignments, quality = 0.562, support = 6.14, residual support = 31.0: HA VAL 4 - HN ALA 24 2.01 +/- 0.39 90.236% * 68.9837% (0.56 6.20 31.52) = 98.158% kept HB2 SER 67 - HN ALA 24 6.22 +/- 0.92 4.007% * 26.1234% (0.50 2.65 0.02) = 1.650% kept HA LYS+ 69 - HN ALA 24 7.13 +/- 0.77 2.772% * 4.3037% (0.09 2.46 21.05) = 0.188% kept HA LYS+ 58 - HN ALA 24 14.77 +/- 1.76 0.373% * 0.1648% (0.42 0.02 0.02) = 0.001% HA ALA 65 - HN ALA 24 14.05 +/- 0.89 0.426% * 0.1377% (0.35 0.02 0.02) = 0.001% HA ASP- 70 - HN ALA 24 10.89 +/- 0.55 0.753% * 0.0566% (0.14 0.02 4.27) = 0.001% HA LYS+ 66 - HN ALA 24 10.67 +/- 1.05 0.776% * 0.0449% (0.11 0.02 0.02) = 0.001% HA ASN 29 - HN ALA 24 12.66 +/- 0.99 0.599% * 0.0566% (0.14 0.02 0.02) = 0.001% HA ARG+ 110 - HN ALA 24 43.32 +/-15.64 0.058% * 0.1285% (0.33 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 133 (7.99, 8.00, 125.97 ppm): 1 diagonal assignment: HN ALA 24 - HN ALA 24 (0.53) kept Peak 134 (8.85, 8.00, 125.97 ppm): 3 chemical-shift based assignments, quality = 0.555, support = 7.1, residual support = 41.9: T HN TYR 5 - HN ALA 24 3.75 +/- 0.33 97.329% * 99.8856% (0.55 10.00 7.10 41.86) = 99.999% kept HN MET 18 - HN ALA 24 16.74 +/- 1.16 1.168% * 0.0791% (0.44 1.00 0.02 0.02) = 0.001% HN THR 62 - HN ALA 24 15.56 +/- 1.06 1.503% * 0.0353% (0.20 1.00 0.02 0.02) = 0.001% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 135 (1.94, 8.00, 125.97 ppm): 8 chemical-shift based assignments, quality = 0.0912, support = 5.37, residual support = 22.8: HG3 PRO 23 - HN ALA 24 5.07 +/- 0.37 69.567% * 92.2259% (0.09 5.40 22.91) = 99.319% kept HB2 LEU 71 - HN ALA 24 10.01 +/- 1.04 10.240% * 2.1690% (0.56 0.02 0.41) = 0.344% kept HB3 GLU- 19 - HN ALA 24 15.12 +/- 2.00 6.300% * 2.0933% (0.54 0.02 0.02) = 0.204% kept HB2 LYS+ 66 - HN ALA 24 11.15 +/- 1.08 7.232% * 0.4927% (0.13 0.02 0.02) = 0.055% HB3 GLN 56 - HN ALA 24 17.25 +/- 1.31 1.966% * 1.1642% (0.30 0.02 0.02) = 0.035% HB2 MET 46 - HN ALA 24 19.86 +/- 1.89 1.325% * 0.8305% (0.22 0.02 0.02) = 0.017% QB GLU- 94 - HN ALA 24 25.60 +/- 7.00 1.525% * 0.6830% (0.18 0.02 0.02) = 0.016% HB3 GLU- 36 - HN ALA 24 17.59 +/- 1.01 1.846% * 0.3414% (0.09 0.02 0.02) = 0.010% Distance limit 4.35 A violated in 0 structures by 0.71 A, kept. Peak 136 (1.77, 8.00, 125.97 ppm): 11 chemical-shift based assignments, quality = 0.394, support = 4.9, residual support = 22.4: QB GLU- 3 - HN ALA 24 4.04 +/- 0.21 68.817% * 96.9758% (0.39 4.90 22.40) = 99.872% kept HD2 LYS+ 20 - HN ALA 24 12.21 +/- 1.39 3.134% * 0.5448% (0.54 0.02 0.02) = 0.026% QD1 LEU 71 - HN ALA 24 9.25 +/- 1.05 6.487% * 0.2582% (0.26 0.02 0.41) = 0.025% HB3 LYS+ 66 - HN ALA 24 11.93 +/- 0.80 2.885% * 0.5317% (0.53 0.02 0.02) = 0.023% HB3 LYS+ 58 - HN ALA 24 12.10 +/- 1.83 3.061% * 0.2927% (0.29 0.02 0.02) = 0.013% HB2 LEU 61 - HN ALA 24 15.94 +/- 1.90 1.317% * 0.5759% (0.57 0.02 0.02) = 0.011% HB3 LEU 71 - HN ALA 24 10.14 +/- 1.60 5.694% * 0.1140% (0.11 0.02 0.41) = 0.010% QB ARG+ 78 - HN ALA 24 13.49 +/- 1.48 2.447% * 0.2162% (0.22 0.02 0.02) = 0.008% HD2 LYS+ 34 - HN ALA 24 11.54 +/- 1.55 3.575% * 0.1009% (0.10 0.02 0.02) = 0.005% QG2 THR 10 - HN ALA 24 13.42 +/- 1.11 2.149% * 0.1531% (0.15 0.02 0.02) = 0.005% QB LYS+ 109 - HN ALA 24 36.37 +/-13.89 0.434% * 0.2368% (0.24 0.02 0.02) = 0.002% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 137 (2.33, 8.00, 125.97 ppm): 2 chemical-shift based assignments, quality = 0.259, support = 0.02, residual support = 0.02: HG2 GLN 56 - HN ALA 24 18.60 +/- 1.83 48.250% * 54.2122% (0.28 0.02 0.02) = 52.469% kept HG2 GLU- 60 - HN ALA 24 18.10 +/- 1.10 51.750% * 45.7878% (0.24 0.02 0.02) = 47.531% kept Distance limit 4.38 A violated in 20 structures by 11.79 A, eliminated. Peak unassigned. Peak 138 (7.84, 8.00, 125.97 ppm): 3 chemical-shift based assignments, quality = 0.44, support = 0.02, residual support = 0.02: HN GLY 53 - HN ALA 24 13.98 +/- 1.22 69.148% * 41.7713% (0.44 0.02 0.02) = 74.697% kept HN VAL 97 - HN ALA 24 29.03 +/- 7.09 17.617% * 47.4120% (0.50 0.02 0.02) = 21.600% kept HN LYS+ 118 - HN ALA 24 62.73 +/-20.42 13.235% * 10.8168% (0.11 0.02 0.02) = 3.702% kept Distance limit 4.66 A violated in 20 structures by 9.03 A, eliminated. Peak unassigned. Peak 139 (4.22, 8.00, 125.97 ppm): 12 chemical-shift based assignments, quality = 0.407, support = 4.8, residual support = 21.1: HA GLU- 3 - HN ALA 24 3.58 +/- 0.65 58.711% * 59.3812% (0.42 5.14 22.40) = 89.747% kept HA THR 2 - HN ALA 24 6.41 +/- 0.59 10.482% * 14.8724% (0.28 1.92 1.33) = 4.013% kept HB THR 2 - HN ALA 24 7.46 +/- 1.04 7.003% * 18.6214% (0.55 1.21 1.33) = 3.357% kept HA MET 26 - HN ALA 24 5.61 +/- 0.66 20.068% * 5.5506% (0.09 2.26 30.96) = 2.867% kept HA1 GLY 76 - HN ALA 24 12.24 +/- 1.20 1.863% * 0.1427% (0.26 0.02 0.02) = 0.007% HA LYS+ 99 - HN ALA 24 29.07 +/- 8.39 0.381% * 0.3071% (0.55 0.02 0.02) = 0.003% HA LYS+ 92 - HN ALA 24 27.47 +/- 3.66 0.216% * 0.3071% (0.55 0.02 0.02) = 0.002% HA GLU- 101 - HN ALA 24 30.47 +/- 9.56 0.495% * 0.1308% (0.24 0.02 0.02) = 0.002% HB THR 85 - HN ALA 24 27.04 +/- 1.95 0.174% * 0.3010% (0.54 0.02 0.02) = 0.001% HA ALA 116 - HN ALA 24 58.75 +/-19.61 0.089% * 0.2658% (0.48 0.02 0.02) = 0.001% HA GLU- 94 - HN ALA 24 28.94 +/- 7.14 0.359% * 0.0491% (0.09 0.02 0.02) = 0.000% HA THR 85 - HN ALA 24 27.72 +/- 1.82 0.159% * 0.0708% (0.13 0.02 0.02) = 0.000% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 140 (6.43, 8.00, 125.97 ppm): 1 chemical-shift based assignment, quality = 0.516, support = 3.29, residual support = 41.9: QE TYR 5 - HN ALA 24 4.91 +/- 0.20 100.000% *100.0000% (0.52 3.29 41.86) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 141 (7.42, 8.00, 125.97 ppm): 3 chemical-shift based assignments, quality = 0.575, support = 6.31, residual support = 31.0: HN MET 26 - HN ALA 24 3.65 +/- 0.55 99.055% * 99.5077% (0.57 6.31 30.96) = 99.998% kept HE21 GLN 49 - HN ALA 24 18.68 +/- 1.41 0.800% * 0.2290% (0.42 0.02 0.02) = 0.002% HZ2 TRP 117 - HN ALA 24 62.63 +/-20.79 0.144% * 0.2634% (0.48 0.02 0.02) = 0.000% Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 143 (1.13, 8.00, 125.97 ppm): 8 chemical-shift based assignments, quality = 0.569, support = 3.5, residual support = 23.9: HB3 LEU 68 - HN ALA 24 5.88 +/- 0.85 33.719% * 67.1807% (0.57 4.53 40.27) = 58.010% kept QG2 THR 2 - HN ALA 24 4.67 +/- 1.18 54.102% * 30.1753% (0.56 2.07 1.33) = 41.807% kept HB3 LYS+ 20 - HN ALA 24 12.24 +/- 1.02 3.195% * 1.7927% (0.52 0.13 0.02) = 0.147% kept HG3 ARG+ 78 - HN ALA 24 15.32 +/- 2.13 1.991% * 0.2963% (0.57 0.02 0.02) = 0.015% HG3 LYS+ 20 - HN ALA 24 12.54 +/- 1.41 2.921% * 0.0917% (0.18 0.02 0.02) = 0.007% QG2 THR 14 - HN ALA 24 18.77 +/- 1.83 0.856% * 0.2943% (0.57 0.02 0.02) = 0.006% QG2 THR 10 - HN ALA 24 13.42 +/- 1.11 2.290% * 0.1029% (0.20 0.02 0.02) = 0.006% QG2 THR 11 - HN ALA 24 18.13 +/- 1.16 0.925% * 0.0661% (0.13 0.02 0.02) = 0.002% Distance limit 5.28 A violated in 0 structures by 0.02 A, kept. Peak 144 (4.21, 8.34, 125.55 ppm): 10 chemical-shift based assignments, quality = 0.463, support = 4.14, residual support = 23.8: O HA THR 2 - HN GLU- 3 2.16 +/- 0.01 64.868% * 51.4226% (0.50 10.0 3.85 19.84) = 76.046% kept O HA GLU- 3 - HN GLU- 3 2.87 +/- 0.06 27.815% * 34.4696% (0.33 10.0 5.20 37.94) = 21.858% kept HB THR 2 - HN GLU- 3 4.61 +/- 0.08 6.671% * 13.7768% (0.68 1.0 3.93 19.84) = 2.095% kept HA1 GLY 76 - HN GLU- 3 13.25 +/- 1.17 0.316% * 0.0486% (0.47 1.0 0.02 0.02) = 0.000% HA LYS+ 99 - HN GLU- 3 32.16 +/- 9.34 0.090% * 0.0702% (0.68 1.0 0.02 0.02) = 0.000% HA GLU- 101 - HN GLU- 3 33.31 +/-10.64 0.123% * 0.0158% (0.15 1.0 0.02 0.02) = 0.000% HA LYS+ 92 - HN GLU- 3 30.72 +/- 3.98 0.028% * 0.0702% (0.68 1.0 0.02 0.02) = 0.000% HA ALA 116 - HN GLU- 3 60.47 +/-20.48 0.044% * 0.0430% (0.41 1.0 0.02 0.02) = 0.000% HB THR 85 - HN GLU- 3 30.99 +/- 2.27 0.024% * 0.0541% (0.52 1.0 0.02 0.02) = 0.000% HA THR 85 - HN GLU- 3 31.69 +/- 2.17 0.022% * 0.0291% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 145 (1.12, 8.34, 125.55 ppm): 9 chemical-shift based assignments, quality = 0.676, support = 3.25, residual support = 19.8: QG2 THR 2 - HN GLU- 3 3.12 +/- 0.22 92.045% * 96.8624% (0.68 3.25 19.84) = 99.960% kept HB3 LEU 68 - HN GLU- 3 9.69 +/- 0.76 3.436% * 0.5557% (0.63 0.02 0.02) = 0.021% HB3 LYS+ 20 - HN GLU- 3 14.99 +/- 1.10 0.887% * 0.5967% (0.68 0.02 0.02) = 0.006% HG3 ARG+ 78 - HN GLU- 3 18.30 +/- 2.25 0.648% * 0.5557% (0.63 0.02 0.02) = 0.004% HG3 LYS+ 20 - HN GLU- 3 15.25 +/- 1.22 0.916% * 0.2930% (0.33 0.02 0.02) = 0.003% QG2 THR 14 - HN GLU- 3 21.17 +/- 1.64 0.315% * 0.5901% (0.67 0.02 0.02) = 0.002% QG2 THR 10 - HN GLU- 3 16.38 +/- 0.88 0.682% * 0.2014% (0.23 0.02 0.02) = 0.002% HG3 LYS+ 32 - HN GLU- 3 16.99 +/- 1.70 0.736% * 0.1191% (0.13 0.02 0.02) = 0.001% QG2 THR 11 - HN GLU- 3 20.80 +/- 1.04 0.335% * 0.2259% (0.26 0.02 0.02) = 0.001% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 146 (1.79, 8.34, 125.55 ppm): 9 chemical-shift based assignments, quality = 0.612, support = 5.1, residual support = 37.9: O QB GLU- 3 - HN GLU- 3 2.79 +/- 0.20 96.094% * 99.6723% (0.61 10.0 5.10 37.94) = 99.998% kept HD2 LYS+ 20 - HN GLU- 3 14.73 +/- 1.33 0.725% * 0.0674% (0.41 1.0 0.02 0.02) = 0.001% HB3 LYS+ 66 - HN GLU- 3 15.46 +/- 1.16 0.616% * 0.0719% (0.44 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN GLU- 3 16.00 +/- 1.48 0.564% * 0.0443% (0.27 1.0 0.02 0.02) = 0.000% HB2 LEU 61 - HN GLU- 3 20.32 +/- 2.16 0.304% * 0.0457% (0.28 1.0 0.02 0.02) = 0.000% QG2 THR 10 - HN GLU- 3 16.38 +/- 0.88 0.501% * 0.0252% (0.15 1.0 0.02 0.02) = 0.000% HB2 LEU 35 - HN GLU- 3 17.21 +/- 1.73 0.508% * 0.0195% (0.12 1.0 0.02 0.02) = 0.000% HG LEU 35 - HN GLU- 3 17.01 +/- 1.78 0.508% * 0.0195% (0.12 1.0 0.02 0.02) = 0.000% HB3 MET 46 - HN GLU- 3 23.26 +/- 1.57 0.179% * 0.0343% (0.21 1.0 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 147 (4.78, 8.34, 125.55 ppm): 1 chemical-shift based assignment, quality = 0.135, support = 0.02, residual support = 0.02: HA GLN 49 - HN GLU- 3 18.99 +/- 1.17 100.000% *100.0000% (0.13 0.02 0.02) = 100.000% kept Distance limit 4.11 A violated in 20 structures by 14.88 A, eliminated. Peak unassigned. Peak 148 (0.65, 8.34, 125.55 ppm): 3 chemical-shift based assignments, quality = 0.232, support = 3.22, residual support = 22.4: QB ALA 24 - HN GLU- 3 3.53 +/- 0.51 93.318% * 97.0712% (0.23 3.23 22.40) = 99.898% kept QD1 LEU 31 - HN GLU- 3 9.64 +/- 0.89 5.642% * 1.3475% (0.52 0.02 0.02) = 0.084% QD1 ILE 48 - HN GLU- 3 17.07 +/- 2.16 1.040% * 1.5813% (0.61 0.02 0.02) = 0.018% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 149 (2.19, 8.34, 125.55 ppm): 14 chemical-shift based assignments, quality = 0.674, support = 4.79, residual support = 37.8: HG2 GLU- 3 - HN GLU- 3 3.09 +/- 1.07 51.002% * 44.6623% (0.68 4.65 37.94) = 58.897% kept HG3 GLU- 3 - HN GLU- 3 3.68 +/- 0.61 32.595% * 48.2779% (0.68 5.03 37.94) = 40.687% kept HG2 PRO 23 - HN GLU- 3 9.61 +/- 0.59 2.445% * 5.5848% (0.21 1.87 1.25) = 0.353% kept HB2 MET 26 - HN GLU- 3 8.47 +/- 1.48 6.111% * 0.1870% (0.66 0.02 0.02) = 0.030% HG LEU 68 - HN GLU- 3 9.13 +/- 1.24 2.751% * 0.1870% (0.66 0.02 0.02) = 0.013% HB2 LEU 68 - HN GLU- 3 9.64 +/- 1.19 2.588% * 0.1738% (0.61 0.02 0.02) = 0.012% HG3 GLU- 19 - HN GLU- 3 15.92 +/- 1.23 0.581% * 0.1738% (0.61 0.02 0.02) = 0.003% QG GLU- 101 - HN GLU- 3 29.71 +/- 9.90 0.338% * 0.1552% (0.55 0.02 0.02) = 0.001% QG GLU- 98 - HN GLU- 3 29.19 +/- 8.49 0.299% * 0.1407% (0.50 0.02 0.02) = 0.001% HG3 GLU- 36 - HN GLU- 3 20.79 +/- 0.93 0.267% * 0.1407% (0.50 0.02 0.02) = 0.001% QG GLU- 89 - HN GLU- 3 25.06 +/- 1.65 0.157% * 0.1870% (0.66 0.02 0.02) = 0.001% HB2 GLU- 36 - HN GLU- 3 21.06 +/- 1.39 0.268% * 0.0661% (0.23 0.02 0.02) = 0.000% HB ILE 48 - HN GLU- 3 19.45 +/- 1.52 0.343% * 0.0339% (0.12 0.02 0.02) = 0.000% HG2 GLN 49 - HN GLU- 3 21.53 +/- 1.24 0.253% * 0.0299% (0.11 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 150 (8.34, 8.34, 125.55 ppm): 1 diagonal assignment: HN GLU- 3 - HN GLU- 3 (0.66) kept Peak 152 (4.08, 8.34, 125.55 ppm): 6 chemical-shift based assignments, quality = 0.657, support = 0.02, residual support = 5.64: HA1 GLY 25 - HN GLU- 3 8.29 +/- 1.26 84.245% * 25.5090% (0.68 0.02 6.22) = 90.638% kept HB THR 106 - HN GLU- 3 38.38 +/-13.49 4.169% * 15.5064% (0.41 0.02 0.02) = 2.727% kept HB2 SER 45 - HN GLU- 3 28.68 +/- 1.77 2.474% * 22.9281% (0.61 0.02 0.02) = 2.393% kept HA THR 106 - HN GLU- 3 38.52 +/-13.55 3.452% * 14.4741% (0.39 0.02 0.02) = 2.107% kept HA1 GLY 40 - HN GLU- 3 24.13 +/- 1.70 4.247% * 7.1082% (0.19 0.02 0.02) = 1.273% kept HA LYS+ 120 - HN GLU- 3 70.70 +/-21.86 1.413% * 14.4741% (0.39 0.02 0.02) = 0.862% kept Distance limit 4.21 A violated in 20 structures by 4.07 A, eliminated. Peak unassigned. Peak 153 (4.36, 8.34, 125.55 ppm): 8 chemical-shift based assignments, quality = 0.494, support = 4.01, residual support = 18.6: HA VAL 4 - HN GLU- 3 4.63 +/- 0.21 73.420% * 97.3261% (0.50 4.02 18.62) = 99.846% kept HB2 SER 67 - HN GLU- 3 10.17 +/- 1.00 7.765% * 0.6654% (0.68 0.02 0.02) = 0.072% HA LYS+ 69 - HN GLU- 3 9.62 +/- 1.56 11.783% * 0.2742% (0.28 0.02 0.02) = 0.045% HA LYS+ 66 - HN GLU- 3 14.25 +/- 0.97 2.688% * 0.3246% (0.33 0.02 0.02) = 0.012% HA ALA 65 - HN GLU- 3 17.79 +/- 0.96 1.335% * 0.6156% (0.63 0.02 0.02) = 0.011% HA ASN 29 - HN GLU- 3 16.96 +/- 1.06 1.527% * 0.3776% (0.39 0.02 0.02) = 0.008% HA LYS+ 58 - HN GLU- 3 18.63 +/- 1.39 1.206% * 0.2503% (0.26 0.02 0.02) = 0.004% HA ARG+ 110 - HN GLU- 3 45.55 +/-16.09 0.276% * 0.1663% (0.17 0.02 0.02) = 0.001% Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 154 (-1.14, 8.16, 125.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 155 (4.79, 8.16, 125.14 ppm): 1 chemical-shift based assignment, quality = 0.0583, support = 0.02, residual support = 0.02: HA GLN 49 - HN ALA 116 54.54 +/-16.24 100.000% *100.0000% (0.06 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 49.04 A, eliminated. Peak unassigned. Peak 156 (1.28, 8.16, 125.14 ppm): 10 chemical-shift based assignments, quality = 0.119, support = 1.0, residual support = 2.27: O QB ALA 116 - HN ALA 116 2.69 +/- 0.12 98.730% * 98.7862% (0.12 10.0 1.00 2.27) = 99.998% kept HB3 LEU 31 - HN ALA 116 55.75 +/-18.09 0.233% * 0.1665% (0.10 1.0 0.02 0.02) = 0.000% QG LYS+ 21 - HN ALA 116 51.29 +/-17.48 0.261% * 0.1369% (0.08 1.0 0.02 0.02) = 0.000% HG13 ILE 79 - HN ALA 116 55.32 +/-17.73 0.114% * 0.1993% (0.12 1.0 0.02 0.02) = 0.000% QG2 THR 10 - HN ALA 116 45.54 +/-13.58 0.116% * 0.1505% (0.09 1.0 0.02 0.02) = 0.000% HG12 ILE 48 - HN ALA 116 53.92 +/-17.27 0.227% * 0.0680% (0.04 1.0 0.02 0.02) = 0.000% HG LEU 31 - HN ALA 116 55.70 +/-17.75 0.164% * 0.0894% (0.05 1.0 0.02 0.02) = 0.000% HG LEU 50 - HN ALA 116 55.60 +/-17.20 0.089% * 0.1290% (0.08 1.0 0.02 0.02) = 0.000% QG LYS+ 99 - HN ALA 116 41.61 +/- 5.10 0.035% * 0.1993% (0.12 1.0 0.02 0.02) = 0.000% QG LYS+ 92 - HN ALA 116 47.77 +/- 9.57 0.031% * 0.0748% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 157 (0.78, 8.61, 125.36 ppm): 3 chemical-shift based assignments, quality = 0.406, support = 4.83, residual support = 79.6: QD2 LEU 28 - HN LEU 61 4.79 +/- 1.36 36.831% * 67.2801% (0.61 3.47 17.24) = 55.663% kept QD1 LEU 61 - HN LEU 61 3.39 +/- 0.89 61.101% * 32.2887% (0.15 6.54 157.87) = 44.317% kept QD2 LEU 7 - HN LEU 61 11.38 +/- 1.61 2.068% * 0.4312% (0.67 0.02 0.02) = 0.020% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 158 (4.88, 8.61, 125.36 ppm): 4 chemical-shift based assignments, quality = 0.5, support = 5.16, residual support = 31.6: O HA GLU- 60 - HN LEU 61 2.30 +/- 0.11 96.279% * 99.7667% (0.50 10.0 5.16 31.64) = 99.998% kept HA ILE 79 - HN LEU 61 9.16 +/- 2.25 2.866% * 0.0392% (0.20 1.0 0.02 0.02) = 0.001% HA ASP- 83 - HN LEU 61 14.29 +/- 2.90 0.585% * 0.1280% (0.64 1.0 0.02 0.02) = 0.001% HA ASP- 54 - HN LEU 61 16.62 +/- 1.12 0.270% * 0.0661% (0.33 1.0 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 159 (1.82, 8.61, 125.36 ppm): 8 chemical-shift based assignments, quality = 0.568, support = 0.957, residual support = 3.85: HB2 LEU 50 - HN LEU 61 7.33 +/- 2.17 20.618% * 40.3114% (0.33 1.63 8.72) = 43.534% kept HG LEU 35 - HN LEU 61 6.61 +/- 2.03 22.500% * 29.4933% (0.79 0.50 0.11) = 34.757% kept HB2 LEU 35 - HN LEU 61 7.04 +/- 1.88 15.965% * 19.9737% (0.79 0.34 0.11) = 16.703% kept HB3 LYS+ 58 - HN LEU 61 8.69 +/- 1.40 9.624% * 7.7979% (0.26 0.40 0.02) = 3.931% kept HG2 LYS+ 32 - HN LEU 61 7.54 +/- 1.59 15.537% * 0.6402% (0.43 0.02 0.02) = 0.521% kept HB3 MET 46 - HN LEU 61 10.50 +/- 2.63 6.325% * 1.3036% (0.87 0.02 0.02) = 0.432% kept QG2 THR 10 - HN LEU 61 9.38 +/- 2.22 8.667% * 0.2495% (0.17 0.02 0.02) = 0.113% kept QB GLU- 3 - HN LEU 61 17.67 +/- 1.22 0.763% * 0.2303% (0.15 0.02 0.02) = 0.009% Distance limit 3.85 A violated in 1 structures by 0.72 A, kept. Peak 160 (2.34, 8.61, 125.36 ppm): 1 chemical-shift based assignment, quality = 0.865, support = 6.19, residual support = 31.6: HG2 GLU- 60 - HN LEU 61 3.40 +/- 0.67 100.000% *100.0000% (0.87 6.19 31.64) = 100.000% kept Distance limit 4.24 A violated in 0 structures by 0.01 A, kept. Peak 161 (1.55, 8.61, 125.36 ppm): 11 chemical-shift based assignments, quality = 0.7, support = 6.8, residual support = 155.3: HG LEU 61 - HN LEU 61 3.44 +/- 0.58 61.471% * 88.6383% (0.71 6.90 157.87) = 98.385% kept HG2 ARG+ 47 - HN LEU 61 9.15 +/- 4.34 17.466% * 3.1388% (0.20 0.88 0.19) = 0.990% kept HB3 LYS+ 58 - HN LEU 61 8.69 +/- 1.40 5.482% * 4.0320% (0.56 0.40 0.02) = 0.399% kept QD LYS+ 58 - HN LEU 61 9.63 +/- 1.28 3.614% * 1.5232% (0.22 0.38 0.02) = 0.099% HG3 LYS+ 34 - HN LEU 61 12.09 +/- 2.25 3.277% * 1.4264% (0.36 0.22 0.02) = 0.084% QG2 THR 10 - HN LEU 61 9.38 +/- 2.22 5.438% * 0.2724% (0.75 0.02 0.02) = 0.027% QD LYS+ 69 - HN LEU 61 13.21 +/- 1.51 1.275% * 0.2963% (0.81 0.02 0.02) = 0.007% HD3 LYS+ 20 - HN LEU 61 15.22 +/- 1.92 0.969% * 0.2570% (0.71 0.02 0.02) = 0.004% HB3 LYS+ 69 - HN LEU 61 15.74 +/- 1.77 0.727% * 0.2878% (0.79 0.02 0.02) = 0.004% QB ARG+ 115 - HN LEU 61 47.00 +/-14.44 0.167% * 0.0562% (0.15 0.02 0.02) = 0.000% QD LYS+ 118 - HN LEU 61 55.38 +/-15.24 0.113% * 0.0715% (0.20 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.02 A, kept. Peak 162 (1.25, 8.61, 125.36 ppm): 8 chemical-shift based assignments, quality = 0.864, support = 7.22, residual support = 157.1: O HB3 LEU 61 - HN LEU 61 3.04 +/- 0.68 79.269% * 94.0534% (0.87 10.0 7.24 157.87) = 99.508% kept HG LEU 50 - HN LEU 61 7.93 +/- 1.39 6.307% * 5.7268% (0.54 1.0 1.97 8.72) = 0.482% kept HG LEU 31 - HN LEU 61 8.66 +/- 1.51 4.427% * 0.0768% (0.71 1.0 0.02 0.02) = 0.005% QG2 THR 10 - HN LEU 61 9.38 +/- 2.22 4.482% * 0.0647% (0.60 1.0 0.02 0.02) = 0.004% HG13 ILE 79 - HN LEU 61 10.30 +/- 2.54 3.516% * 0.0148% (0.14 1.0 0.02 0.02) = 0.001% QG2 THR 85 - HN LEU 61 14.16 +/- 2.64 1.188% * 0.0296% (0.27 1.0 0.02 0.02) = 0.000% QG LYS+ 99 - HN LEU 61 19.88 +/- 5.81 0.742% * 0.0148% (0.14 1.0 0.02 0.02) = 0.000% QB ALA 116 - HN LEU 61 46.35 +/-13.59 0.070% * 0.0190% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 163 (1.04, 8.61, 125.36 ppm): 5 chemical-shift based assignments, quality = 0.344, support = 6.12, residual support = 40.1: QG2 THR 62 - HN LEU 61 3.99 +/- 0.68 53.826% * 57.6154% (0.33 6.98 48.46) = 79.951% kept HB3 LEU 50 - HN LEU 61 6.64 +/- 1.47 18.600% * 31.5664% (0.40 3.20 8.72) = 15.137% kept QD2 LEU 71 - HN LEU 61 6.61 +/- 1.96 17.795% * 10.6676% (0.40 1.08 0.29) = 4.894% kept QG2 THR 10 - HN LEU 61 9.38 +/- 2.22 7.795% * 0.0737% (0.15 0.02 0.02) = 0.015% QG2 THR 106 - HN LEU 61 27.30 +/- 8.49 1.984% * 0.0770% (0.15 0.02 0.02) = 0.004% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 164 (8.61, 8.61, 125.36 ppm): 1 diagonal assignment: HN LEU 61 - HN LEU 61 (0.85) kept Peak 166 (9.11, 8.61, 125.36 ppm): 2 chemical-shift based assignments, quality = 0.875, support = 5.0, residual support = 13.6: T HN ILE 48 - HN LEU 61 6.13 +/- 3.75 87.012% * 99.9844% (0.87 10.00 5.00 13.64) = 99.998% kept HN ILE 9 - HN LEU 61 14.77 +/- 3.13 12.988% * 0.0156% (0.14 1.00 0.02 0.02) = 0.002% Distance limit 5.34 A violated in 5 structures by 1.77 A, kept. Peak 167 (2.19, 8.61, 125.36 ppm): 13 chemical-shift based assignments, quality = 0.282, support = 2.05, residual support = 11.6: HB ILE 48 - HN LEU 61 5.39 +/- 3.80 41.307% * 55.4586% (0.25 2.35 13.64) = 84.883% kept HB2 GLU- 36 - HN LEU 61 9.42 +/- 2.10 12.204% * 19.0288% (0.43 0.46 0.02) = 8.605% kept HG3 GLU- 36 - HN LEU 61 9.98 +/- 1.23 11.886% * 10.3743% (0.50 0.22 0.02) = 4.569% kept HG3 GLU- 19 - HN LEU 61 19.21 +/- 3.59 9.454% * 1.6614% (0.87 0.02 0.02) = 0.582% kept HB2 LEU 68 - HN LEU 61 11.85 +/- 1.95 5.092% * 1.6614% (0.87 0.02 0.02) = 0.313% kept HG LEU 68 - HN LEU 61 11.96 +/- 1.81 4.714% * 1.6950% (0.88 0.02 0.02) = 0.296% kept HB2 MET 26 - HN LEU 61 13.92 +/- 1.29 3.711% * 1.6950% (0.88 0.02 0.02) = 0.233% kept QG GLU- 89 - HN LEU 61 14.54 +/- 3.82 2.457% * 1.6950% (0.88 0.02 0.02) = 0.154% kept QG GLU- 101 - HN LEU 61 21.92 +/- 5.95 1.569% * 1.5647% (0.81 0.02 0.02) = 0.091% QG GLU- 98 - HN LEU 61 19.99 +/- 6.01 1.562% * 1.4703% (0.77 0.02 0.02) = 0.085% HG3 GLU- 3 - HN LEU 61 20.33 +/- 1.99 1.146% * 1.6800% (0.87 0.02 0.02) = 0.071% HG2 GLU- 3 - HN LEU 61 20.10 +/- 1.73 1.117% * 1.6800% (0.87 0.02 0.02) = 0.070% HG2 PRO 23 - HN LEU 61 13.10 +/- 1.78 3.779% * 0.3354% (0.17 0.02 0.02) = 0.047% Distance limit 4.35 A violated in 4 structures by 0.78 A, kept. Peak 168 (2.05, 8.61, 125.36 ppm): 11 chemical-shift based assignments, quality = 0.702, support = 2.23, residual support = 4.65: HG3 GLN 49 - HN LEU 61 5.48 +/- 2.25 34.954% * 87.6416% (0.71 2.30 4.81) = 96.758% kept HB VAL 38 - HN LEU 61 10.19 +/- 3.84 17.989% * 3.1388% (0.61 0.10 0.02) = 1.783% kept HB2 GLN 56 - HN LEU 61 12.52 +/- 1.63 4.587% * 6.1287% (0.64 0.18 0.02) = 0.888% kept HB2 LEU 31 - HN LEU 61 8.09 +/- 1.31 13.242% * 0.6530% (0.61 0.02 0.02) = 0.273% kept QB MET 18 - HN LEU 61 13.83 +/- 2.62 9.067% * 0.3568% (0.33 0.02 0.02) = 0.102% kept HB ILE 79 - HN LEU 61 10.87 +/- 2.72 6.638% * 0.2370% (0.22 0.02 0.02) = 0.050% HB VAL 43 - HN LEU 61 9.31 +/- 1.68 6.290% * 0.2370% (0.22 0.02 0.02) = 0.047% HB VAL 97 - HN LEU 61 21.93 +/- 6.86 2.579% * 0.5001% (0.46 0.02 0.02) = 0.041% QG MET 96 - HN LEU 61 19.36 +/- 5.95 2.134% * 0.5766% (0.54 0.02 0.02) = 0.039% QB LYS+ 99 - HN LEU 61 19.50 +/- 5.76 2.288% * 0.2370% (0.22 0.02 0.02) = 0.017% HB VAL 114 - HN LEU 61 49.66 +/-15.40 0.231% * 0.2934% (0.27 0.02 0.02) = 0.002% Distance limit 4.03 A violated in 2 structures by 0.54 A, kept. Peak 169 (0.53, 8.61, 125.36 ppm): 1 chemical-shift based assignment, quality = 0.5, support = 4.41, residual support = 17.2: QD1 LEU 28 - HN LEU 61 4.61 +/- 1.35 100.000% *100.0000% (0.50 4.41 17.24) = 100.000% kept Distance limit 5.50 A violated in 1 structures by 0.22 A, kept. Peak 171 (8.81, 8.61, 125.36 ppm): 2 chemical-shift based assignments, quality = 0.431, support = 7.78, residual support = 48.3: HN THR 62 - HN LEU 61 3.40 +/- 1.06 96.084% * 94.3319% (0.43 7.80 48.46) = 99.756% kept HN ARG+ 78 - HN LEU 61 12.55 +/- 2.01 3.916% * 5.6681% (0.84 0.24 0.02) = 0.244% kept Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 172 (8.91, 8.92, 125.25 ppm): 1 diagonal assignment: HN LEU 7 - HN LEU 7 (0.92) kept Peak 173 (4.96, 8.92, 125.25 ppm): 3 chemical-shift based assignments, quality = 0.915, support = 4.99, residual support = 34.8: O HA ASP- 6 - HN LEU 7 2.30 +/- 0.07 89.323% * 94.0444% (0.92 10.0 5.01 35.02) = 99.319% kept HA GLU- 19 - HN LEU 7 5.47 +/- 1.16 9.819% * 5.8615% (0.81 1.0 1.41 0.02) = 0.680% kept HA ILE 48 - HN LEU 7 11.54 +/- 1.34 0.858% * 0.0940% (0.92 1.0 0.02 0.02) = 0.001% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 174 (1.66, 8.92, 125.25 ppm): 11 chemical-shift based assignments, quality = 0.86, support = 5.49, residual support = 86.2: O HB2 LEU 7 - HN LEU 7 3.15 +/- 0.35 47.736% * 75.5080% (0.84 10.0 5.65 86.41) = 80.268% kept HG LEU 7 - HN LEU 7 3.44 +/- 0.71 41.771% * 20.9381% (0.95 1.0 4.91 86.41) = 19.477% kept QG2 THR 10 - HN LEU 7 7.84 +/- 0.67 3.561% * 3.1174% (0.55 1.0 1.27 0.02) = 0.247% kept QD LYS+ 99 - HN LEU 7 22.92 +/- 7.93 1.926% * 0.0863% (0.96 1.0 0.02 0.02) = 0.004% HB3 LYS+ 58 - HN LEU 7 12.74 +/- 1.29 0.714% * 0.0870% (0.97 1.0 0.02 0.02) = 0.001% HG2 LYS+ 34 - HN LEU 7 9.57 +/- 1.65 2.637% * 0.0152% (0.17 1.0 0.02 0.02) = 0.001% QB LYS+ 118 - HN LEU 7 55.17 +/-17.99 0.434% * 0.0869% (0.97 1.0 0.02 0.02) = 0.001% HB2 ARG+ 47 - HN LEU 7 14.74 +/- 2.43 0.724% * 0.0269% (0.30 1.0 0.02 0.02) = 0.000% QD LYS+ 92 - HN LEU 7 21.17 +/- 4.00 0.268% * 0.0390% (0.43 1.0 0.02 0.02) = 0.000% QD LYS+ 119 - HN LEU 7 59.79 +/-18.45 0.108% * 0.0528% (0.59 1.0 0.02 0.02) = 0.000% QD LYS+ 120 - HN LEU 7 62.75 +/-18.64 0.122% * 0.0424% (0.47 1.0 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 175 (1.34, 8.92, 125.25 ppm): 11 chemical-shift based assignments, quality = 0.428, support = 5.33, residual support = 59.9: O HB3 LEU 7 - HN LEU 7 3.48 +/- 0.52 38.820% * 35.9426% (0.27 10.0 5.31 86.41) = 58.542% kept HB2 LYS+ 20 - HN LEU 7 4.80 +/- 1.08 22.161% * 26.5944% (0.81 1.0 4.93 20.05) = 24.728% kept HB3 LYS+ 21 - HN LEU 7 4.91 +/- 1.24 22.761% * 9.9589% (0.19 1.0 7.79 33.52) = 9.510% kept HG2 LYS+ 20 - HN LEU 7 6.38 +/- 0.64 7.279% * 19.5590% (0.70 1.0 4.17 20.05) = 5.973% kept QG2 THR 10 - HN LEU 7 7.84 +/- 0.67 3.970% * 7.3498% (0.87 1.0 1.27 0.02) = 1.224% kept HB3 LEU 35 - HN LEU 7 11.35 +/- 3.07 1.955% * 0.1290% (0.97 1.0 0.02 0.02) = 0.011% HG3 LYS+ 58 - HN LEU 7 11.61 +/- 1.19 1.299% * 0.1035% (0.78 1.0 0.02 0.02) = 0.006% HB3 LEU 28 - HN LEU 7 14.73 +/- 1.62 0.617% * 0.1080% (0.81 1.0 0.02 0.02) = 0.003% HG3 ARG+ 47 - HN LEU 7 16.50 +/- 2.41 0.677% * 0.0629% (0.47 1.0 0.02 0.02) = 0.002% QG LYS+ 120 - HN LEU 7 61.77 +/-18.69 0.256% * 0.1290% (0.97 1.0 0.02 0.02) = 0.001% QG LYS+ 109 - HN LEU 7 35.45 +/-13.00 0.205% * 0.0629% (0.47 1.0 0.02 0.02) = 0.001% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 176 (5.38, 8.92, 125.25 ppm): 2 chemical-shift based assignments, quality = 0.823, support = 6.78, residual support = 32.7: HA LYS+ 21 - HN LEU 7 2.89 +/- 0.61 83.435% * 85.6187% (0.84 6.90 33.52) = 96.773% kept HA TYR 5 - HN LEU 7 5.61 +/- 0.31 16.565% * 14.3813% (0.33 2.95 9.56) = 3.227% kept Distance limit 4.08 A violated in 0 structures by 0.01 A, kept. Peak 177 (0.84, 8.92, 125.25 ppm): 11 chemical-shift based assignments, quality = 0.664, support = 1.66, residual support = 7.21: QD1 LEU 50 - HN LEU 7 5.95 +/- 1.27 22.824% * 26.0330% (0.22 3.46 21.40) = 32.552% kept QG2 ILE 9 - HN LEU 7 7.24 +/- 1.38 16.109% * 30.6286% (0.89 0.98 0.45) = 27.030% kept QD1 ILE 9 - HN LEU 7 7.22 +/- 1.68 16.574% * 23.0296% (0.81 0.82 0.45) = 20.911% kept QG2 ILE 79 - HN LEU 7 6.34 +/- 1.12 20.484% * 16.8818% (0.96 0.50 0.14) = 18.945% kept QD1 LEU 68 - HN LEU 7 7.57 +/- 1.02 11.623% * 0.3830% (0.55 0.02 0.02) = 0.244% kept QG2 VAL 39 - HN LEU 7 13.43 +/- 2.62 2.427% * 0.6399% (0.92 0.02 0.02) = 0.085% QG2 VAL 84 - HN LEU 7 15.07 +/- 1.71 1.621% * 0.6750% (0.97 0.02 0.02) = 0.060% QD2 LEU 37 - HN LEU 7 12.35 +/- 2.26 3.219% * 0.3293% (0.47 0.02 0.02) = 0.058% HG LEU 71 - HN LEU 7 13.73 +/- 1.03 1.600% * 0.6245% (0.89 0.02 0.02) = 0.055% QG1 VAL 84 - HN LEU 7 16.60 +/- 1.86 1.169% * 0.6067% (0.87 0.02 0.02) = 0.039% QD2 LEU 61 - HN LEU 7 14.21 +/- 3.19 2.352% * 0.1687% (0.24 0.02 0.02) = 0.022% Distance limit 4.36 A violated in 0 structures by 0.37 A, kept. Peak 178 (2.77, 8.92, 125.25 ppm): 4 chemical-shift based assignments, quality = 0.822, support = 3.95, residual support = 32.6: HB2 ASP- 6 - HN LEU 7 4.60 +/- 0.07 54.918% * 87.2233% (0.89 3.98 35.02) = 90.615% kept HB2 TYR 5 - HN LEU 7 5.13 +/- 0.55 41.281% * 11.9824% (0.13 3.73 9.56) = 9.357% kept HG2 GLU- 36 - HN LEU 7 13.85 +/- 1.47 2.174% * 0.3450% (0.70 0.02 0.02) = 0.014% QB ASN 88 - HN LEU 7 17.20 +/- 2.86 1.627% * 0.4494% (0.92 0.02 0.02) = 0.014% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 179 (5.16, 8.92, 125.25 ppm): 2 chemical-shift based assignments, quality = 0.894, support = 5.34, residual support = 86.4: O HA LEU 7 - HN LEU 7 2.92 +/- 0.02 98.121% * 99.9594% (0.89 10.0 5.34 86.41) = 99.999% kept HA PHE 51 - HN LEU 7 11.22 +/- 0.98 1.879% * 0.0406% (0.36 1.0 0.02 0.12) = 0.001% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 180 (2.60, 8.92, 125.25 ppm): 8 chemical-shift based assignments, quality = 0.827, support = 3.43, residual support = 26.6: HB3 ASP- 6 - HN LEU 7 4.07 +/- 0.30 46.648% * 51.1487% (0.84 3.94 35.02) = 68.325% kept HB3 TYR 5 - HN LEU 7 4.71 +/- 0.42 31.704% * 30.2908% (0.78 2.53 9.56) = 27.500% kept HB3 ASP- 75 - HN LEU 7 7.58 +/- 1.12 8.812% * 15.8753% (0.97 1.06 0.02) = 4.006% kept HB3 HIS 80 - HN LEU 7 11.90 +/- 1.13 2.173% * 1.8175% (0.93 0.13 0.02) = 0.113% kept QE LYS+ 99 - HN LEU 7 23.61 +/- 8.50 4.256% * 0.2499% (0.81 0.02 0.02) = 0.030% QG MET 18 - HN LEU 7 8.97 +/- 0.76 4.754% * 0.1021% (0.33 0.02 0.02) = 0.014% QB ASN 29 - HN LEU 7 15.10 +/- 1.38 0.959% * 0.2396% (0.78 0.02 0.02) = 0.007% HB3 ASP- 93 - HN LEU 7 22.97 +/- 5.75 0.696% * 0.2762% (0.89 0.02 0.02) = 0.006% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 181 (1.51, 8.92, 125.25 ppm): 9 chemical-shift based assignments, quality = 0.691, support = 6.61, residual support = 31.3: QD LYS+ 21 - HN LEU 7 4.19 +/- 1.09 46.247% * 60.8992% (0.74 6.96 33.52) = 83.480% kept HB2 LYS+ 21 - HN LEU 7 5.30 +/- 0.92 26.211% * 12.8244% (0.15 7.26 33.52) = 9.964% kept QG2 THR 10 - HN LEU 7 7.84 +/- 0.67 8.560% * 13.6216% (0.91 1.27 0.02) = 3.456% kept HG12 ILE 9 - HN LEU 7 8.51 +/- 1.23 8.626% * 11.9438% (0.87 1.16 0.45) = 3.054% kept QD LYS+ 32 - HN LEU 7 13.14 +/- 2.10 2.926% * 0.2166% (0.92 0.02 0.02) = 0.019% QG LYS+ 33 - HN LEU 7 13.01 +/- 1.88 3.131% * 0.1389% (0.59 0.02 0.02) = 0.013% HB3 ARG+ 47 - HN LEU 7 14.67 +/- 1.92 1.354% * 0.1663% (0.70 0.02 0.02) = 0.007% HB3 LYS+ 58 - HN LEU 7 12.74 +/- 1.29 2.268% * 0.0866% (0.37 0.02 0.02) = 0.006% QD LYS+ 118 - HN LEU 7 56.69 +/-17.93 0.678% * 0.1027% (0.43 0.02 0.02) = 0.002% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 182 (8.75, 8.92, 125.25 ppm): 2 chemical-shift based assignments, quality = 0.471, support = 8.86, residual support = 20.1: HN LYS+ 20 - HN LEU 7 3.94 +/- 1.16 94.118% * 99.6824% (0.47 8.86 20.05) = 99.980% kept HN LYS+ 32 - HN LEU 7 11.87 +/- 1.83 5.882% * 0.3176% (0.67 0.02 0.02) = 0.020% Distance limit 4.38 A violated in 1 structures by 0.27 A, kept. Peak 183 (4.52, 8.92, 125.25 ppm): 11 chemical-shift based assignments, quality = 0.844, support = 3.8, residual support = 18.9: HA LYS+ 20 - HN LEU 7 4.96 +/- 0.49 62.937% * 76.4944% (0.84 3.98 20.05) = 94.407% kept HA PRO 23 - HN LEU 7 8.54 +/- 0.61 14.126% * 18.7788% (0.97 0.85 0.02) = 5.202% kept HB THR 10 - HN LEU 7 10.77 +/- 1.02 7.414% * 1.8749% (0.17 0.48 0.02) = 0.273% kept HB THR 11 - HN LEU 7 14.60 +/- 0.87 2.719% * 1.1820% (0.67 0.08 0.02) = 0.063% HA ASP- 93 - HN LEU 7 22.30 +/- 5.97 2.620% * 0.2334% (0.51 0.02 0.02) = 0.012% HA PHE 91 - HN LEU 7 21.11 +/- 3.87 1.527% * 0.3552% (0.78 0.02 0.02) = 0.011% HA TYR 100 - HN LEU 7 26.15 +/- 8.76 2.758% * 0.1665% (0.36 0.02 0.02) = 0.009% HA SER 45 - HN LEU 7 20.26 +/- 1.57 1.005% * 0.3706% (0.81 0.02 0.02) = 0.007% HA MET 96 - HN LEU 7 25.86 +/- 7.30 1.816% * 0.1824% (0.40 0.02 0.02) = 0.006% HA THR 41 - HN LEU 7 18.97 +/- 1.63 1.290% * 0.2512% (0.55 0.02 0.02) = 0.006% HA THR 14 - HN LEU 7 16.76 +/- 1.39 1.788% * 0.1106% (0.24 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 185 (8.11, 8.92, 125.25 ppm): 7 chemical-shift based assignments, quality = 0.74, support = 3.91, residual support = 27.7: T HN GLU- 8 - HN LEU 7 4.44 +/- 0.12 82.025% * 98.6631% (0.74 10.00 3.91 27.73) = 99.954% kept T HN LEU 71 - HN LEU 7 13.35 +/- 0.72 3.155% * 0.8868% (0.67 10.00 0.02 0.02) = 0.035% HN GLY 25 - HN LEU 7 10.23 +/- 0.90 7.471% * 0.0531% (0.40 1.00 0.02 0.02) = 0.005% HN THR 2 - HN LEU 7 14.31 +/- 0.98 2.562% * 0.1291% (0.97 1.00 0.02 0.02) = 0.004% HN ASP- 54 - HN LEU 7 13.02 +/- 1.33 3.599% * 0.0255% (0.19 1.00 0.02 0.02) = 0.001% HN LYS+ 119 - HN LEU 7 63.91 +/-20.24 0.584% * 0.1265% (0.95 1.00 0.02 0.02) = 0.001% HN THR 106 - HN LEU 7 33.77 +/-11.23 0.604% * 0.1158% (0.87 1.00 0.02 0.02) = 0.001% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 187 (8.73, 8.73, 125.08 ppm): 1 diagonal assignment: HN LYS+ 20 - HN LYS+ 20 (0.89) kept Peak 188 (4.92, 8.73, 125.08 ppm): 3 chemical-shift based assignments, quality = 0.299, support = 8.77, residual support = 88.6: O HA GLU- 19 - HN LYS+ 20 2.23 +/- 0.04 98.013% * 99.8860% (0.30 10.0 8.77 88.57) = 99.999% kept HA ILE 48 - HN LYS+ 20 10.83 +/- 2.22 1.598% * 0.0640% (0.19 1.0 0.02 0.02) = 0.001% HA GLU- 60 - HN LYS+ 20 15.11 +/- 1.80 0.389% * 0.0499% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 189 (1.34, 8.73, 125.08 ppm): 11 chemical-shift based assignments, quality = 0.813, support = 9.31, residual support = 192.1: O HB2 LYS+ 20 - HN LYS+ 20 2.92 +/- 0.39 48.015% * 59.3033% (0.84 10.0 9.58 199.50) = 86.007% kept HG2 LYS+ 20 - HN LYS+ 20 4.61 +/- 0.35 14.540% * 21.8993% (0.67 1.0 9.33 199.50) = 9.617% kept QG2 THR 10 - HN LYS+ 20 6.75 +/- 1.50 6.573% * 11.9139% (0.87 1.0 3.88 4.49) = 2.365% kept HB3 LEU 7 - HN LYS+ 20 5.03 +/- 0.98 14.692% * 2.7684% (0.30 1.0 2.62 20.05) = 1.228% kept HB3 LYS+ 21 - HN LYS+ 20 5.94 +/- 0.46 6.661% * 3.7962% (0.17 1.0 6.34 131.77) = 0.764% kept HB3 LEU 35 - HN LYS+ 20 10.93 +/- 3.59 7.510% * 0.0678% (0.96 1.0 0.02 0.02) = 0.015% HG3 LYS+ 58 - HN LYS+ 20 13.34 +/- 1.49 0.602% * 0.0522% (0.74 1.0 0.02 0.02) = 0.001% HB3 LEU 28 - HN LYS+ 20 16.11 +/- 2.38 0.499% * 0.0593% (0.84 1.0 0.02 0.02) = 0.001% HG3 ARG+ 47 - HN LYS+ 20 15.35 +/- 2.92 0.500% * 0.0360% (0.51 1.0 0.02 0.02) = 0.001% QG LYS+ 109 - HN LYS+ 20 34.58 +/-12.23 0.295% * 0.0360% (0.51 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HN LYS+ 20 61.02 +/-18.09 0.113% * 0.0678% (0.96 1.0 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 190 (1.12, 8.73, 125.08 ppm): 9 chemical-shift based assignments, quality = 0.875, support = 9.59, residual support = 197.8: O HB3 LYS+ 20 - HN LYS+ 20 3.13 +/- 0.45 47.781% * 67.8587% (0.92 10.0 9.55 199.50) = 78.066% kept HG3 LYS+ 20 - HN LYS+ 20 3.94 +/- 0.74 31.878% * 27.4203% (0.74 1.0 10.00 199.50) = 21.046% kept QG2 THR 10 - HN LYS+ 20 6.75 +/- 1.50 8.190% * 4.4292% (0.31 1.0 3.88 4.49) = 0.873% kept HG3 ARG+ 78 - HN LYS+ 20 8.54 +/- 2.13 4.950% * 0.0493% (0.67 1.0 0.02 0.02) = 0.006% QG2 THR 14 - HN LYS+ 20 9.71 +/- 1.39 1.972% * 0.0574% (0.78 1.0 0.02 0.02) = 0.003% QG2 THR 11 - HN LYS+ 20 9.87 +/- 1.49 1.927% * 0.0464% (0.63 1.0 0.02 0.02) = 0.002% HB3 LEU 68 - HN LYS+ 20 11.28 +/- 2.01 1.570% * 0.0493% (0.67 1.0 0.02 0.02) = 0.002% QG2 THR 2 - HN LYS+ 20 11.42 +/- 1.36 1.044% * 0.0599% (0.81 1.0 0.02 0.02) = 0.002% HG3 LYS+ 32 - HN LYS+ 20 14.81 +/- 2.57 0.689% * 0.0295% (0.40 1.0 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 191 (1.99, 8.73, 125.08 ppm): 11 chemical-shift based assignments, quality = 0.688, support = 8.15, residual support = 81.9: HB2 GLU- 19 - HN LYS+ 20 3.83 +/- 0.17 59.938% * 68.8191% (0.70 8.59 88.57) = 91.732% kept HB ILE 9 - HN LYS+ 20 6.76 +/- 1.50 16.199% * 18.8523% (0.43 3.81 10.21) = 6.791% kept HG2 PRO 17 - HN LYS+ 20 8.82 +/- 0.88 5.655% * 10.3334% (0.95 0.96 0.02) = 1.300% kept HB3 LYS+ 34 - HN LYS+ 20 10.00 +/- 1.75 5.035% * 1.2977% (0.30 0.38 0.02) = 0.145% kept HB3 MET 26 - HN LYS+ 20 14.56 +/- 2.45 3.118% * 0.1843% (0.81 0.02 0.02) = 0.013% HB2 LYS+ 33 - HN LYS+ 20 13.15 +/- 1.77 1.851% * 0.1338% (0.59 0.02 0.02) = 0.006% HG3 PRO 23 - HN LYS+ 20 11.80 +/- 0.97 2.229% * 0.0828% (0.36 0.02 0.10) = 0.004% HB3 GLU- 36 - HN LYS+ 20 14.33 +/- 2.16 1.952% * 0.0828% (0.36 0.02 0.02) = 0.004% QG MET 102 - HN LYS+ 20 25.48 +/- 8.08 0.827% * 0.1249% (0.55 0.02 0.02) = 0.002% HG3 MET 46 - HN LYS+ 20 13.54 +/- 2.06 1.636% * 0.0550% (0.24 0.02 0.02) = 0.002% HB2 MET 46 - HN LYS+ 20 13.80 +/- 2.08 1.561% * 0.0340% (0.15 0.02 0.02) = 0.001% Distance limit 3.99 A violated in 0 structures by 0.01 A, kept. Peak 192 (4.52, 8.73, 125.08 ppm): 12 chemical-shift based assignments, quality = 0.666, support = 9.26, residual support = 199.5: O HA LYS+ 20 - HN LYS+ 20 2.93 +/- 0.02 89.276% * 99.1642% (0.67 10.0 9.26 199.50) = 99.989% kept HA ASP- 93 - HN LYS+ 20 20.23 +/- 6.56 2.387% * 0.1048% (0.70 1.0 0.02 0.02) = 0.003% HA PRO 23 - HN LYS+ 20 11.12 +/- 0.69 1.718% * 0.1333% (0.89 1.0 0.02 0.10) = 0.003% HB THR 11 - HN LYS+ 20 12.37 +/- 1.09 1.308% * 0.1252% (0.84 1.0 0.02 0.02) = 0.002% HA MET 96 - HN LYS+ 20 24.12 +/- 7.52 0.946% * 0.0876% (0.59 1.0 0.02 0.02) = 0.001% HA PHE 91 - HN LYS+ 20 18.91 +/- 4.58 0.884% * 0.0876% (0.59 1.0 0.02 0.02) = 0.001% HA THR 14 - HN LYS+ 20 13.90 +/- 1.10 0.893% * 0.0593% (0.40 1.0 0.02 0.02) = 0.001% HA SER 45 - HN LYS+ 20 18.61 +/- 2.15 0.408% * 0.0934% (0.63 1.0 0.02 0.02) = 0.000% HA THR 41 - HN LYS+ 20 17.37 +/- 2.06 0.490% * 0.0542% (0.36 1.0 0.02 0.02) = 0.000% HA ASP- 90 - HN LYS+ 20 17.64 +/- 3.65 0.663% * 0.0360% (0.24 1.0 0.02 0.02) = 0.000% HA TYR 100 - HN LYS+ 20 25.05 +/- 7.81 0.525% * 0.0321% (0.22 1.0 0.02 0.02) = 0.000% HA THR 62 - HN LYS+ 20 18.49 +/- 2.45 0.501% * 0.0223% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 193 (2.24, 8.73, 125.08 ppm): 7 chemical-shift based assignments, quality = 0.279, support = 1.51, residual support = 42.1: HB3 TYR 22 - HN LYS+ 20 6.86 +/- 1.11 41.846% * 59.0773% (0.27 1.60 47.76) = 88.224% kept HG2 PRO 23 - HN LYS+ 20 11.97 +/- 0.79 7.224% * 33.0891% (0.22 1.12 0.10) = 8.530% kept QG GLU- 94 - HN LYS+ 20 19.90 +/- 8.35 22.181% * 2.1283% (0.78 0.02 0.02) = 1.685% kept HG2 MET 46 - HN LYS+ 20 12.53 +/- 1.80 8.293% * 2.5143% (0.92 0.02 0.02) = 0.744% kept HB2 GLN 49 - HN LYS+ 20 11.80 +/- 2.09 10.903% * 1.1916% (0.43 0.02 0.02) = 0.464% kept HG2 GLN 49 - HN LYS+ 20 13.17 +/- 2.26 6.611% * 1.0927% (0.40 0.02 0.02) = 0.258% kept HB VAL 84 - HN LYS+ 20 17.71 +/- 3.09 2.942% * 0.9066% (0.33 0.02 0.02) = 0.095% Distance limit 4.58 A violated in 12 structures by 1.41 A, kept. Peak 194 (7.55, 8.73, 125.08 ppm): 1 chemical-shift based assignment, quality = 0.895, support = 12.6, residual support = 131.8: T HN LYS+ 21 - HN LYS+ 20 4.35 +/- 0.11 100.000% *100.0000% (0.89 10.00 12.59 131.77) = 100.000% kept Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 195 (5.05, 8.73, 125.08 ppm): 1 chemical-shift based assignment, quality = 0.841, support = 1.73, residual support = 1.97: HA GLU- 8 - HN LYS+ 20 3.38 +/- 1.58 100.000% *100.0000% (0.84 1.73 1.97) = 100.000% kept Distance limit 4.57 A violated in 1 structures by 0.29 A, kept. Peak 196 (1.52, 8.73, 125.08 ppm): 10 chemical-shift based assignments, quality = 0.775, support = 6.11, residual support = 104.2: QD LYS+ 21 - HN LYS+ 20 5.36 +/- 1.40 27.691% * 44.5705% (0.95 6.37 131.77) = 53.044% kept QG2 THR 10 - HN LYS+ 20 6.75 +/- 1.50 17.544% * 25.5863% (0.90 3.88 4.49) = 19.293% kept HD3 LYS+ 20 - HN LYS+ 20 4.94 +/- 0.88 27.570% * 13.6437% (0.19 9.66 199.50) = 16.167% kept HG12 ILE 9 - HN LYS+ 20 7.02 +/- 2.14 16.922% * 15.7598% (0.59 3.64 10.21) = 11.462% kept QD LYS+ 32 - HN LYS+ 20 13.35 +/- 2.20 2.948% * 0.1398% (0.95 0.02 0.02) = 0.018% HB3 ARG+ 47 - HN LYS+ 20 13.48 +/- 2.74 1.922% * 0.0587% (0.40 0.02 0.02) = 0.005% QG LYS+ 33 - HN LYS+ 20 12.76 +/- 1.80 2.292% * 0.0440% (0.30 0.02 0.02) = 0.004% HB3 LYS+ 58 - HN LYS+ 20 14.36 +/- 1.63 1.119% * 0.0599% (0.41 0.02 0.02) = 0.003% QD LYS+ 118 - HN LYS+ 20 55.99 +/-17.15 0.508% * 0.1090% (0.74 0.02 0.02) = 0.002% HG LEU 61 - HN LYS+ 20 16.37 +/- 3.32 1.485% * 0.0282% (0.19 0.02 0.02) = 0.002% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 197 (0.85, 8.73, 125.08 ppm): 11 chemical-shift based assignments, quality = 0.781, support = 2.71, residual support = 12.3: QD1 ILE 9 - HN LYS+ 20 5.77 +/- 1.87 23.324% * 34.6526% (0.94 2.48 10.21) = 42.708% kept QG2 ILE 9 - HN LYS+ 20 6.12 +/- 1.42 17.135% * 31.8957% (0.87 2.46 10.21) = 28.879% kept QD1 LEU 7 - HN LYS+ 20 5.05 +/- 1.24 19.921% * 23.7208% (0.43 3.66 20.05) = 24.970% kept QD1 LEU 50 - HN LYS+ 20 7.28 +/- 1.44 7.148% * 8.1638% (0.67 0.82 0.02) = 3.083% kept QG2 ILE 79 - HN LYS+ 20 5.72 +/- 1.72 19.180% * 0.1754% (0.59 0.02 0.02) = 0.178% kept QD1 LEU 68 - HN LYS+ 20 9.56 +/- 1.86 5.585% * 0.2835% (0.95 0.02 0.02) = 0.084% QD2 LEU 37 - HN LYS+ 20 11.43 +/- 2.53 3.196% * 0.2736% (0.92 0.02 0.02) = 0.046% QG2 VAL 39 - HN LYS+ 20 12.07 +/- 3.28 2.194% * 0.2509% (0.84 0.02 0.02) = 0.029% QG2 VAL 84 - HN LYS+ 20 13.83 +/- 2.19 0.947% * 0.1871% (0.63 0.02 0.02) = 0.009% QG1 VAL 84 - HN LYS+ 20 15.33 +/- 2.45 0.646% * 0.2670% (0.89 0.02 0.02) = 0.009% HG LEU 71 - HN LYS+ 20 15.42 +/- 1.94 0.725% * 0.1297% (0.43 0.02 0.02) = 0.005% Distance limit 4.69 A violated in 0 structures by 0.03 A, kept. Peak 198 (8.88, 8.73, 125.08 ppm): 3 chemical-shift based assignments, quality = 0.357, support = 3.43, residual support = 11.3: HN MET 18 - HN LYS+ 20 5.45 +/- 0.35 74.168% * 88.7432% (0.36 3.52 11.71) = 96.634% kept HN TYR 5 - HN LYS+ 20 8.70 +/- 0.73 21.027% * 10.7982% (0.17 0.92 0.02) = 3.334% kept HN VAL 43 - HN LYS+ 20 15.37 +/- 1.82 4.805% * 0.4586% (0.33 0.02 0.02) = 0.032% Distance limit 4.17 A violated in 5 structures by 1.20 A, kept. Peak 200 (1.76, 8.73, 125.08 ppm): 11 chemical-shift based assignments, quality = 0.277, support = 7.87, residual support = 159.4: HD2 LYS+ 20 - HN LYS+ 20 4.65 +/- 0.85 43.228% * 65.2152% (0.27 8.93 199.50) = 79.423% kept QG2 THR 10 - HN LYS+ 20 6.75 +/- 1.50 22.850% * 31.2878% (0.30 3.88 4.49) = 20.142% kept QB ARG+ 78 - HN LYS+ 20 8.32 +/- 1.72 13.862% * 0.5209% (0.96 0.02 0.02) = 0.203% kept HD2 LYS+ 34 - HN LYS+ 20 9.56 +/- 1.87 8.517% * 0.4390% (0.81 0.02 0.02) = 0.105% kept QD1 LEU 71 - HN LYS+ 20 13.38 +/- 1.85 2.433% * 0.5255% (0.97 0.02 0.02) = 0.036% HB2 LEU 37 - HN LYS+ 20 13.20 +/- 2.07 2.542% * 0.3400% (0.63 0.02 0.02) = 0.024% HB3 LEU 71 - HN LYS+ 20 14.82 +/- 1.96 1.757% * 0.4559% (0.84 0.02 0.02) = 0.023% QB LYS+ 109 - HN LYS+ 20 34.41 +/-12.19 1.213% * 0.5244% (0.97 0.02 0.02) = 0.018% HB3 LYS+ 58 - HN LYS+ 20 14.36 +/- 1.63 1.639% * 0.3249% (0.60 0.02 0.02) = 0.015% HB2 LEU 61 - HN LYS+ 20 16.29 +/- 2.44 1.306% * 0.2356% (0.43 0.02 0.02) = 0.009% HB3 LYS+ 66 - HN LYS+ 20 19.59 +/- 1.81 0.653% * 0.1310% (0.24 0.02 0.02) = 0.002% Distance limit 4.95 A violated in 0 structures by 0.02 A, kept. Peak 201 (9.13, 8.73, 125.08 ppm): 2 chemical-shift based assignments, quality = 0.967, support = 3.68, residual support = 10.2: HN ILE 9 - HN LYS+ 20 4.78 +/- 1.28 84.939% * 99.8788% (0.97 3.68 10.21) = 99.978% kept HN ILE 48 - HN LYS+ 20 13.13 +/- 2.80 15.061% * 0.1212% (0.22 0.02 0.02) = 0.022% Distance limit 5.10 A violated in 1 structures by 0.41 A, kept. Peak 202 (9.10, 9.11, 125.01 ppm): 1 diagonal assignment: HN ILE 48 - HN ILE 48 (0.55) kept Peak 203 (4.66, 9.11, 125.01 ppm): 7 chemical-shift based assignments, quality = 0.47, support = 8.75, residual support = 48.2: O HA ARG+ 47 - HN ILE 48 2.36 +/- 0.16 83.305% * 83.7292% (0.47 10.0 8.87 48.94) = 97.925% kept HA LEU 61 - HN ILE 48 7.82 +/- 4.13 9.207% * 16.0137% (0.56 1.0 3.17 13.64) = 2.070% kept HA PRO 17 - HN ILE 48 12.86 +/- 2.88 4.478% * 0.0430% (0.24 1.0 0.02 0.02) = 0.003% HA MET 18 - HN ILE 48 14.30 +/- 2.86 1.202% * 0.0550% (0.31 1.0 0.02 0.02) = 0.001% HA SER 67 - HN ILE 48 13.78 +/- 1.08 0.442% * 0.1009% (0.56 1.0 0.02 0.02) = 0.001% HA ASP- 15 - HN ILE 48 14.57 +/- 2.86 0.973% * 0.0291% (0.16 1.0 0.02 0.02) = 0.000% HA SER 27 - HN ILE 48 14.75 +/- 1.23 0.393% * 0.0291% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 204 (2.16, 9.11, 125.01 ppm): 11 chemical-shift based assignments, quality = 0.584, support = 7.2, residual support = 137.3: O HB ILE 48 - HN ILE 48 2.93 +/- 0.43 82.554% * 99.2087% (0.58 10.0 7.20 137.36) = 99.941% kept HB2 GLU- 36 - HN ILE 48 7.49 +/- 2.27 9.406% * 0.4854% (0.54 1.0 0.11 0.02) = 0.056% QG GLU- 89 - HN ILE 48 10.63 +/- 2.22 2.539% * 0.0276% (0.16 1.0 0.02 0.02) = 0.001% HG3 GLU- 19 - HN ILE 48 17.01 +/- 3.22 1.145% * 0.0372% (0.22 1.0 0.02 0.02) = 0.001% QG GLU- 98 - HN ILE 48 18.94 +/- 4.75 0.654% * 0.0562% (0.33 1.0 0.02 0.02) = 0.000% HB2 LEU 68 - HN ILE 48 14.05 +/- 1.20 0.866% * 0.0372% (0.22 1.0 0.02 0.02) = 0.000% QG GLU- 101 - HN ILE 48 20.87 +/- 5.04 0.631% * 0.0483% (0.28 1.0 0.02 0.02) = 0.000% HG LEU 68 - HN ILE 48 13.92 +/- 1.72 0.939% * 0.0276% (0.16 1.0 0.02 0.02) = 0.000% HB2 MET 26 - HN ILE 48 15.84 +/- 1.61 0.768% * 0.0276% (0.16 1.0 0.02 0.02) = 0.000% HG2 GLU- 3 - HN ILE 48 21.65 +/- 2.22 0.255% * 0.0221% (0.13 1.0 0.02 0.02) = 0.000% HG3 GLU- 3 - HN ILE 48 21.82 +/- 2.40 0.245% * 0.0221% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 205 (1.60, 9.11, 125.01 ppm): 12 chemical-shift based assignments, quality = 0.341, support = 6.06, residual support = 39.2: HB3 GLN 49 - HN ILE 48 5.89 +/- 0.81 17.236% * 62.2674% (0.47 6.27 39.80) = 52.078% kept HG2 ARG+ 47 - HN ILE 48 4.40 +/- 1.03 35.520% * 21.7191% (0.15 7.03 48.94) = 37.436% kept QG2 THR 10 - HN ILE 48 6.62 +/- 1.06 14.569% * 14.2601% (0.42 1.61 1.22) = 10.081% kept HB3 LEU 37 - HN ILE 48 10.74 +/- 3.02 13.511% * 0.2457% (0.58 0.02 0.02) = 0.161% kept HG2 LYS+ 34 - HN ILE 48 11.19 +/- 3.09 6.525% * 0.3277% (0.15 0.11 0.02) = 0.104% kept HD3 LYS+ 34 - HN ILE 48 10.74 +/- 2.29 4.662% * 0.4056% (0.18 0.11 0.02) = 0.092% HB3 LYS+ 58 - HN ILE 48 12.14 +/- 1.20 1.579% * 0.2219% (0.52 0.02 0.02) = 0.017% HB2 LEU 57 - HN ILE 48 9.93 +/- 1.07 2.891% * 0.0930% (0.22 0.02 0.02) = 0.013% QD LYS+ 66 - HN ILE 48 15.97 +/- 1.07 0.701% * 0.2071% (0.49 0.02 0.02) = 0.007% HB VAL 73 - HN ILE 48 14.21 +/- 2.32 1.201% * 0.1207% (0.28 0.02 0.02) = 0.007% QD LYS+ 58 - HN ILE 48 12.56 +/- 1.22 1.446% * 0.0552% (0.13 0.02 0.02) = 0.004% QB ARG+ 115 - HN ILE 48 46.10 +/-14.19 0.159% * 0.0765% (0.18 0.02 0.02) = 0.001% Distance limit 3.92 A violated in 0 structures by 0.17 A, kept. Peak 206 (1.32, 9.11, 125.01 ppm): 11 chemical-shift based assignments, quality = 0.32, support = 6.52, residual support = 126.5: HG12 ILE 48 - HN ILE 48 3.30 +/- 0.79 52.796% * 69.4201% (0.31 6.96 137.36) = 91.996% kept QG2 THR 10 - HN ILE 48 6.62 +/- 1.06 10.615% * 25.9527% (0.50 1.61 1.22) = 6.915% kept HB3 LEU 35 - HN ILE 48 7.34 +/- 2.56 12.537% * 3.0995% (0.26 0.36 0.02) = 0.975% kept HG2 LYS+ 20 - HN ILE 48 10.41 +/- 2.60 8.747% * 0.3287% (0.51 0.02 0.02) = 0.072% HB2 LYS+ 20 - HN ILE 48 11.19 +/- 2.75 8.875% * 0.0585% (0.09 0.02 0.02) = 0.013% HB3 LYS+ 21 - HN ILE 48 15.90 +/- 2.47 1.163% * 0.3399% (0.52 0.02 1.63) = 0.010% HG3 LYS+ 58 - HN ILE 48 12.82 +/- 0.80 1.183% * 0.3034% (0.47 0.02 0.02) = 0.009% QG LYS+ 92 - HN ILE 48 15.68 +/- 3.06 0.936% * 0.1845% (0.28 0.02 0.02) = 0.004% HB3 LEU 28 - HN ILE 48 12.03 +/- 2.34 1.931% * 0.0585% (0.09 0.02 0.02) = 0.003% QG LYS+ 21 - HN ILE 48 14.99 +/- 2.05 1.144% * 0.0844% (0.13 0.02 1.63) = 0.002% QG LYS+ 120 - HN ILE 48 59.56 +/-15.67 0.074% * 0.1699% (0.26 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.04 A, kept. Peak 207 (0.76, 9.11, 125.01 ppm): 3 chemical-shift based assignments, quality = 0.432, support = 6.04, residual support = 91.8: QG2 ILE 48 - HN ILE 48 3.49 +/- 0.54 49.591% * 55.3126% (0.35 7.72 137.36) = 63.349% kept QD1 LEU 61 - HN ILE 48 6.19 +/- 4.24 40.342% * 37.5607% (0.58 3.21 13.64) = 34.995% kept QD2 LEU 35 - HN ILE 48 6.49 +/- 1.59 10.067% * 7.1267% (0.31 1.15 0.02) = 1.657% kept Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 208 (4.95, 9.11, 125.01 ppm): 3 chemical-shift based assignments, quality = 0.584, support = 7.8, residual support = 137.4: O HA ILE 48 - HN ILE 48 2.90 +/- 0.06 97.607% * 99.8237% (0.58 10.0 7.80 137.36) = 99.998% kept HA GLU- 19 - HN ILE 48 14.57 +/- 3.04 1.682% * 0.0963% (0.56 1.0 0.02 0.02) = 0.002% HA ASP- 6 - HN ILE 48 15.98 +/- 1.83 0.711% * 0.0799% (0.47 1.0 0.02 0.02) = 0.001% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 209 (1.16, 9.11, 125.01 ppm): 7 chemical-shift based assignments, quality = 0.155, support = 6.46, residual support = 124.7: HG13 ILE 48 - HN ILE 48 3.12 +/- 1.06 70.037% * 69.3601% (0.15 6.96 137.36) = 90.679% kept QG2 THR 10 - HN ILE 48 6.62 +/- 1.06 17.852% * 27.6016% (0.25 1.61 1.22) = 9.198% kept HB3 LEU 57 - HN ILE 48 9.74 +/- 1.09 4.848% * 0.7557% (0.55 0.02 0.02) = 0.068% QG2 THR 42 - HN ILE 48 9.19 +/- 1.31 5.931% * 0.3284% (0.24 0.02 0.02) = 0.036% HG2 ARG+ 74 - HN ILE 48 18.68 +/- 1.28 0.590% * 0.7971% (0.58 0.02 0.02) = 0.009% QG2 THR 111 - HN ILE 48 34.12 +/-11.13 0.529% * 0.7989% (0.58 0.02 0.02) = 0.008% QG LYS+ 118 - HN ILE 48 54.09 +/-14.86 0.213% * 0.3582% (0.26 0.02 0.02) = 0.001% Distance limit 4.51 A violated in 0 structures by 0.01 A, kept. Peak 210 (0.64, 9.11, 125.01 ppm): 3 chemical-shift based assignments, quality = 0.488, support = 7.22, residual support = 137.3: QD1 ILE 48 - HN ILE 48 2.71 +/- 0.78 94.894% * 99.6372% (0.49 7.22 137.36) = 99.989% kept QD1 LEU 31 - HN ILE 48 9.09 +/- 1.06 4.161% * 0.2270% (0.40 0.02 0.02) = 0.010% QB ALA 24 - HN ILE 48 15.31 +/- 1.05 0.945% * 0.1358% (0.24 0.02 0.02) = 0.001% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 211 (1.47, 9.11, 125.01 ppm): 9 chemical-shift based assignments, quality = 0.231, support = 6.02, residual support = 40.7: HB3 ARG+ 47 - HN ILE 48 3.68 +/- 0.63 56.913% * 49.7119% (0.16 6.96 48.94) = 82.705% kept QG2 THR 10 - HN ILE 48 6.62 +/- 1.06 13.979% * 40.5211% (0.57 1.61 1.22) = 16.558% kept HB2 LYS+ 21 - HN ILE 48 15.85 +/- 2.64 1.521% * 7.4914% (0.52 0.33 1.63) = 0.333% kept HG12 ILE 9 - HN ILE 48 10.99 +/- 3.03 8.946% * 0.6974% (0.09 0.18 0.02) = 0.182% kept HG13 ILE 9 - HN ILE 48 10.66 +/- 2.95 6.112% * 0.6974% (0.09 0.18 0.02) = 0.125% kept HG12 ILE 79 - HN ILE 48 9.40 +/- 1.40 4.504% * 0.4607% (0.52 0.02 0.02) = 0.061% QG LYS+ 33 - HN ILE 48 9.61 +/- 1.08 4.151% * 0.1928% (0.22 0.02 0.65) = 0.023% HB3 LYS+ 58 - HN ILE 48 12.14 +/- 1.20 1.971% * 0.1130% (0.13 0.02 0.02) = 0.007% HG2 ARG+ 78 - HN ILE 48 12.44 +/- 1.53 1.903% * 0.1144% (0.13 0.02 0.02) = 0.006% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 212 (1.83, 9.11, 125.01 ppm): 10 chemical-shift based assignments, quality = 0.447, support = 3.15, residual support = 8.57: HB3 MET 46 - HN ILE 48 5.62 +/- 0.87 18.721% * 47.6110% (0.47 3.64 11.14) = 71.841% kept HB2 LEU 50 - HN ILE 48 8.89 +/- 0.76 4.824% * 38.0600% (0.49 2.79 1.62) = 14.800% kept QG2 THR 10 - HN ILE 48 6.62 +/- 1.06 13.823% * 4.4760% (0.10 1.61 1.22) = 4.987% kept HB2 LEU 35 - HN ILE 48 7.66 +/- 2.62 11.278% * 5.1838% (0.55 0.34 0.02) = 4.712% kept HB VAL 82 - HN ILE 48 8.12 +/- 1.38 9.979% * 3.8051% (0.16 0.84 8.62) = 3.060% kept HG LEU 35 - HN ILE 48 7.68 +/- 2.65 12.368% * 0.3093% (0.55 0.02 0.02) = 0.308% kept QB LYS+ 32 - HN ILE 48 6.72 +/- 3.15 20.262% * 0.0909% (0.16 0.02 0.02) = 0.148% kept HG2 LYS+ 32 - HN ILE 48 9.25 +/- 2.43 4.801% * 0.3018% (0.54 0.02 0.02) = 0.117% kept HB3 LYS+ 58 - HN ILE 48 12.14 +/- 1.20 2.323% * 0.0807% (0.14 0.02 0.02) = 0.015% HG3 PRO 17 - HN ILE 48 15.82 +/- 3.05 1.620% * 0.0815% (0.15 0.02 0.02) = 0.011% Distance limit 4.88 A violated in 0 structures by 0.06 A, kept. Peak 213 (2.35, 9.11, 125.01 ppm): 1 chemical-shift based assignment, quality = 0.552, support = 3.0, residual support = 10.7: HG2 GLU- 60 - HN ILE 48 6.18 +/- 3.27 100.000% *100.0000% (0.55 3.00 10.67) = 100.000% kept Distance limit 5.12 A violated in 6 structures by 1.66 A, kept. Peak 214 (3.02, 9.11, 125.01 ppm): 4 chemical-shift based assignments, quality = 0.146, support = 7.3, residual support = 48.9: HD3 ARG+ 47 - HN ILE 48 4.46 +/- 0.55 91.227% * 98.1671% (0.15 7.31 48.94) = 99.938% kept HE2 LYS+ 58 - HN ILE 48 14.00 +/- 1.43 3.383% * 1.0773% (0.58 0.02 0.02) = 0.041% HB2 TYR 100 - HN ILE 48 20.99 +/- 5.33 2.426% * 0.6099% (0.33 0.02 0.02) = 0.017% HB2 ASP- 52 - HN ILE 48 14.55 +/- 0.90 2.964% * 0.1458% (0.08 0.02 0.02) = 0.005% Distance limit 5.31 A violated in 0 structures by 0.01 A, kept. Peak 215 (8.95, 9.11, 125.01 ppm): 2 chemical-shift based assignments, quality = 0.531, support = 0.02, residual support = 0.02: T HN SER 27 - HN ILE 48 14.71 +/- 1.25 47.233% * 98.3560% (0.54 10.00 0.02 0.02) = 98.167% kept HN LEU 7 - HN ILE 48 13.99 +/- 1.82 52.767% * 1.6440% (0.09 1.00 0.02 0.02) = 1.833% kept Distance limit 4.64 A violated in 20 structures by 7.83 A, eliminated. Peak unassigned. Peak 216 (4.80, 9.11, 125.01 ppm): 1 chemical-shift based assignment, quality = 0.564, support = 6.16, residual support = 39.8: HA GLN 49 - HN ILE 48 4.98 +/- 0.21 100.000% *100.0000% (0.56 6.16 39.80) = 100.000% kept Distance limit 4.76 A violated in 0 structures by 0.23 A, kept. Peak 219 (4.01, 8.23, 124.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 220 (8.23, 8.23, 124.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 221 (4.78, 8.23, 124.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 222 (0.86, 8.23, 124.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 223 (1.87, 8.38, 124.36 ppm): 10 chemical-shift based assignments, quality = 0.415, support = 1.87, residual support = 4.41: O QB GLU- 98 - HN GLU- 98 3.13 +/- 0.20 85.324% * 99.2956% (0.41 10.0 1.87 4.41) = 99.988% kept HG3 PRO 17 - HN GLU- 98 23.26 +/- 7.60 4.663% * 0.0515% (0.20 1.0 0.02 0.02) = 0.003% QB GLU- 101 - HN GLU- 98 9.11 +/- 0.76 3.687% * 0.0650% (0.25 1.0 0.02 0.02) = 0.003% QB GLU- 89 - HN GLU- 98 16.05 +/- 3.24 2.152% * 0.0834% (0.33 1.0 0.02 0.02) = 0.002% QB GLU- 60 - HN GLU- 98 18.93 +/- 6.10 1.579% * 0.1125% (0.44 1.0 0.02 0.02) = 0.002% HB VAL 39 - HN GLU- 98 22.48 +/- 7.05 0.671% * 0.0919% (0.36 1.0 0.02 0.02) = 0.001% HB2 LYS+ 58 - HN GLU- 98 24.85 +/- 6.93 0.445% * 0.0919% (0.36 1.0 0.02 0.02) = 0.000% QB LYS+ 32 - HN GLU- 98 20.64 +/- 6.07 0.680% * 0.0472% (0.18 1.0 0.02 0.02) = 0.000% HB VAL 82 - HN GLU- 98 20.24 +/- 3.85 0.609% * 0.0472% (0.18 1.0 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN GLU- 98 29.59 +/- 7.29 0.190% * 0.1138% (0.45 1.0 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 224 (8.39, 8.38, 124.36 ppm): 1 diagonal assignment: HN GLU- 98 - HN GLU- 98 (0.43) kept Peak 225 (2.19, 8.38, 124.36 ppm): 13 chemical-shift based assignments, quality = 0.389, support = 2.54, residual support = 4.4: QG GLU- 98 - HN GLU- 98 3.65 +/- 0.69 76.976% * 92.1617% (0.39 2.55 4.41) = 99.770% kept HG3 GLU- 19 - HN GLU- 98 26.00 +/- 8.94 7.122% * 0.8178% (0.44 0.02 0.02) = 0.082% QG GLU- 101 - HN GLU- 98 8.91 +/- 0.95 7.408% * 0.7702% (0.41 0.02 0.02) = 0.080% QG GLU- 89 - HN GLU- 98 16.98 +/- 3.34 1.384% * 0.8343% (0.45 0.02 0.02) = 0.016% HB2 GLU- 36 - HN GLU- 98 21.86 +/- 6.61 1.894% * 0.4061% (0.22 0.02 0.02) = 0.011% HG3 GLU- 36 - HN GLU- 98 22.15 +/- 6.20 1.104% * 0.4724% (0.25 0.02 0.02) = 0.007% HB2 MET 26 - HN GLU- 98 28.53 +/- 7.34 0.542% * 0.8343% (0.45 0.02 0.02) = 0.006% HG LEU 68 - HN GLU- 98 26.85 +/- 6.61 0.524% * 0.8343% (0.45 0.02 0.02) = 0.006% HB2 LEU 68 - HN GLU- 98 26.77 +/- 6.36 0.476% * 0.8178% (0.44 0.02 0.02) = 0.005% HG3 GLU- 3 - HN GLU- 98 32.65 +/- 8.39 0.460% * 0.8270% (0.45 0.02 0.02) = 0.005% HG2 GLU- 3 - HN GLU- 98 32.77 +/- 8.49 0.450% * 0.8270% (0.45 0.02 0.02) = 0.005% HB ILE 48 - HN GLU- 98 21.53 +/- 4.68 0.768% * 0.2320% (0.12 0.02 0.02) = 0.003% HG2 PRO 23 - HN GLU- 98 27.28 +/- 7.28 0.890% * 0.1651% (0.09 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 227 (4.00, 8.38, 124.36 ppm): 3 chemical-shift based assignments, quality = 0.449, support = 2.26, residual support = 8.98: O HA VAL 97 - HN GLU- 98 2.87 +/- 0.61 99.589% * 99.8524% (0.45 10.0 2.26 8.98) = 100.000% kept HA1 GLY 53 - HN GLU- 98 26.02 +/- 6.31 0.371% * 0.0990% (0.45 1.0 0.02 0.02) = 0.000% HA VAL 114 - HN GLU- 98 44.46 +/- 5.60 0.040% * 0.0486% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 228 (4.23, 8.38, 124.36 ppm): 12 chemical-shift based assignments, quality = 0.29, support = 1.49, residual support = 5.75: HA LYS+ 99 - HN GLU- 98 3.78 +/- 0.07 73.877% * 88.3353% (0.29 1.50 5.77) = 99.605% kept HA GLU- 101 - HN GLU- 98 8.79 +/- 0.68 6.328% * 1.4572% (0.36 0.02 0.02) = 0.141% kept HA LYS+ 92 - HN GLU- 98 12.54 +/- 2.69 5.552% * 1.1772% (0.29 0.02 0.02) = 0.100% HA GLU- 94 - HN GLU- 98 9.63 +/- 1.46 6.125% * 0.8159% (0.20 0.02 0.02) = 0.076% HB THR 85 - HN GLU- 98 20.68 +/- 6.18 1.162% * 1.7215% (0.42 0.02 0.02) = 0.031% HA1 GLY 76 - HN GLU- 98 27.18 +/- 8.76 4.859% * 0.2808% (0.07 0.02 0.02) = 0.021% HA GLU- 3 - HN GLU- 98 31.49 +/- 8.08 0.336% * 1.8037% (0.45 0.02 0.02) = 0.009% HB THR 2 - HN GLU- 98 33.13 +/- 8.79 0.439% * 1.1772% (0.29 0.02 0.02) = 0.008% HA MET 26 - HN GLU- 98 29.63 +/- 7.66 0.323% * 0.8159% (0.20 0.02 0.02) = 0.004% HA THR 2 - HN GLU- 98 33.02 +/- 8.75 0.452% * 0.3187% (0.08 0.02 0.02) = 0.002% HA LEU 71 - HN GLU- 98 26.23 +/- 6.66 0.510% * 0.2808% (0.07 0.02 0.02) = 0.002% HA ALA 116 - HN GLU- 98 50.36 +/- 6.33 0.038% * 1.8158% (0.45 0.02 0.02) = 0.001% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 229 (2.02, 8.38, 124.36 ppm): 14 chemical-shift based assignments, quality = 0.356, support = 2.11, residual support = 7.11: HB VAL 97 - HN GLU- 98 3.59 +/- 0.86 41.676% * 42.4871% (0.31 2.49 8.98) = 51.977% kept QB LYS+ 99 - HN GLU- 98 3.98 +/- 0.37 33.712% * 42.7290% (0.42 1.82 5.77) = 42.283% kept QG MET 96 - HN GLU- 98 5.58 +/- 1.22 17.353% * 11.1385% (0.27 0.74 0.02) = 5.674% kept HG3 GLU- 60 - HN GLU- 98 21.10 +/- 7.37 1.578% * 0.4795% (0.43 0.02 0.02) = 0.022% QG MET 102 - HN GLU- 98 11.74 +/- 1.47 1.479% * 0.2418% (0.22 0.02 0.02) = 0.011% HB2 GLU- 19 - HN GLU- 98 25.83 +/- 9.05 1.791% * 0.1695% (0.15 0.02 0.02) = 0.009% QB MET 18 - HN GLU- 98 20.22 +/- 5.56 0.626% * 0.4150% (0.38 0.02 0.02) = 0.008% HB ILE 79 - HN GLU- 98 22.84 +/- 5.05 0.290% * 0.4700% (0.42 0.02 0.02) = 0.004% HG3 MET 46 - HN GLU- 98 20.85 +/- 4.95 0.304% * 0.4150% (0.38 0.02 0.02) = 0.004% HB ILE 9 - HN GLU- 98 22.63 +/- 5.87 0.404% * 0.3013% (0.27 0.02 0.02) = 0.004% HG3 GLN 49 - HN GLU- 98 20.44 +/- 4.77 0.417% * 0.2042% (0.18 0.02 0.02) = 0.002% HB3 LYS+ 34 - HN GLU- 98 23.95 +/- 6.48 0.207% * 0.3797% (0.34 0.02 0.02) = 0.002% HB3 MET 26 - HN GLU- 98 29.08 +/- 7.61 0.135% * 0.1239% (0.11 0.02 0.02) = 0.000% HB VAL 114 - HN GLU- 98 44.00 +/- 5.96 0.028% * 0.4456% (0.40 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 230 (7.85, 8.38, 124.36 ppm): 3 chemical-shift based assignments, quality = 0.44, support = 2.82, residual support = 8.98: T HN VAL 97 - HN GLU- 98 3.49 +/- 0.85 99.096% * 99.9075% (0.44 10.00 2.82 8.98) = 99.999% kept HN GLY 53 - HN GLU- 98 25.78 +/- 6.53 0.852% * 0.0577% (0.25 1.00 0.02 0.02) = 0.000% HN LYS+ 118 - HN GLU- 98 54.31 +/- 7.63 0.052% * 0.0348% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 232 (4.69, 8.59, 124.22 ppm): 5 chemical-shift based assignments, quality = 0.647, support = 5.43, residual support = 46.2: O HA MET 18 - HN GLU- 19 2.41 +/- 0.20 97.716% * 99.5337% (0.65 10.0 5.43 46.17) = 99.997% kept HA SER 27 - HN GLU- 19 19.97 +/- 2.84 0.778% * 0.1380% (0.90 1.0 0.02 0.02) = 0.001% HA ASN 88 - HN GLU- 19 17.02 +/- 3.00 0.424% * 0.1420% (0.92 1.0 0.02 0.02) = 0.001% HA ASP- 52 - HN GLU- 19 14.65 +/- 2.20 0.749% * 0.0577% (0.38 1.0 0.02 0.02) = 0.000% HA ASP- 63 - HN GLU- 19 23.13 +/- 3.09 0.333% * 0.1285% (0.84 1.0 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 233 (2.26, 8.59, 124.22 ppm): 6 chemical-shift based assignments, quality = 0.607, support = 7.78, residual support = 107.9: HG2 GLU- 19 - HN GLU- 19 2.28 +/- 0.45 83.275% * 86.7613% (0.61 7.80 108.16) = 99.746% kept HB3 TYR 22 - HN GLU- 19 10.94 +/- 1.24 1.366% * 12.3309% (0.90 0.75 0.02) = 0.233% kept QG GLU- 94 - HN GLU- 19 19.56 +/- 8.71 13.539% * 0.0726% (0.20 0.02 0.02) = 0.014% HB2 GLN 49 - HN GLU- 19 13.66 +/- 2.44 1.053% * 0.3634% (0.99 0.02 0.02) = 0.005% HB VAL 84 - HN GLU- 19 18.13 +/- 3.06 0.235% * 0.3468% (0.95 0.02 0.02) = 0.001% HG2 MET 46 - HN GLU- 19 13.35 +/- 1.41 0.531% * 0.1251% (0.34 0.02 0.02) = 0.001% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 234 (2.57, 8.59, 124.22 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 6.72, residual support = 46.2: QG MET 18 - HN GLU- 19 3.41 +/- 0.71 83.276% * 99.3637% (0.87 6.72 46.17) = 99.979% kept HB3 ASP- 93 - HN GLU- 19 20.17 +/- 7.52 10.098% * 0.0947% (0.28 0.02 0.02) = 0.012% HB3 TYR 5 - HN GLU- 19 11.63 +/- 1.36 2.643% * 0.1401% (0.41 0.02 0.02) = 0.004% HB3 HIS 80 - HN GLU- 19 12.68 +/- 2.06 2.084% * 0.0759% (0.22 0.02 0.02) = 0.002% HB2 ASP- 90 - HN GLU- 19 17.13 +/- 4.32 1.394% * 0.1052% (0.31 0.02 0.02) = 0.002% HB3 ASP- 44 - HN GLU- 19 20.38 +/- 1.41 0.504% * 0.2204% (0.65 0.02 0.02) = 0.001% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 235 (4.92, 8.59, 124.22 ppm): 2 chemical-shift based assignments, quality = 0.341, support = 7.42, residual support = 108.2: O HA GLU- 19 - HN GLU- 19 2.85 +/- 0.06 97.658% * 99.9348% (0.34 10.0 7.42 108.16) = 99.998% kept HA ILE 48 - HN GLU- 19 12.89 +/- 2.30 2.342% * 0.0652% (0.22 1.0 0.02 0.02) = 0.002% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 237 (1.11, 8.59, 124.22 ppm): 9 chemical-shift based assignments, quality = 0.841, support = 6.89, residual support = 83.4: HG3 LYS+ 20 - HN GLU- 19 5.99 +/- 1.40 25.653% * 54.6680% (0.99 7.37 88.57) = 59.204% kept HB3 LYS+ 20 - HN GLU- 19 5.71 +/- 0.92 25.005% * 33.0377% (0.65 6.82 88.57) = 34.875% kept QG2 THR 10 - HN GLU- 19 7.73 +/- 1.59 13.040% * 7.3896% (0.30 3.31 0.71) = 4.068% kept QG2 THR 11 - HN GLU- 19 8.90 +/- 2.11 9.282% * 4.5482% (0.95 0.64 0.02) = 1.782% kept QG2 THR 14 - HN GLU- 19 7.88 +/- 1.18 8.495% * 0.0671% (0.45 0.02 0.02) = 0.024% HG3 ARG+ 78 - HN GLU- 19 9.83 +/- 2.27 7.929% * 0.0511% (0.34 0.02 0.02) = 0.017% HB3 LEU 68 - HN GLU- 19 15.03 +/- 2.98 7.284% * 0.0511% (0.34 0.02 0.02) = 0.016% HG3 LYS+ 32 - HN GLU- 19 17.91 +/- 3.15 1.882% * 0.1144% (0.76 0.02 0.02) = 0.009% QG2 THR 2 - HN GLU- 19 14.24 +/- 1.57 1.429% * 0.0729% (0.49 0.02 0.02) = 0.004% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 238 (8.58, 8.59, 124.22 ppm): 1 diagonal assignment: HN GLU- 19 - HN GLU- 19 (0.92) kept Peak 239 (6.71, 9.24, 123.98 ppm): 2 chemical-shift based assignments, quality = 0.892, support = 5.84, residual support = 51.8: QD TYR 5 - HN ASP- 6 3.51 +/- 0.25 96.764% * 99.7144% (0.89 5.84 51.79) = 99.990% kept QD PHE 51 - HN ASP- 6 11.43 +/- 0.92 3.236% * 0.2856% (0.75 0.02 0.02) = 0.010% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 240 (9.23, 9.24, 123.98 ppm): 1 diagonal assignment: HN ASP- 6 - HN ASP- 6 (0.72) kept Peak 241 (2.60, 9.24, 123.98 ppm): 9 chemical-shift based assignments, quality = 0.806, support = 5.26, residual support = 27.2: O HB3 ASP- 6 - HN ASP- 6 3.27 +/- 0.25 27.575% * 68.7673% (0.85 10.0 5.23 22.47) = 64.206% kept HB3 TYR 5 - HN ASP- 6 2.88 +/- 0.20 39.114% * 15.0496% (0.61 1.0 6.03 51.79) = 19.931% kept HB3 ASP- 75 - HN ASP- 6 3.75 +/- 1.27 29.460% * 15.8956% (0.89 1.0 4.41 15.15) = 15.856% kept QE LYS+ 99 - HN ASP- 6 25.34 +/- 9.19 2.331% * 0.0671% (0.82 1.0 0.02 0.02) = 0.005% HB3 HIS 80 - HN ASP- 6 14.81 +/- 1.07 0.312% * 0.0652% (0.80 1.0 0.02 0.02) = 0.001% QB ASN 29 - HN ASP- 6 16.17 +/- 0.91 0.242% * 0.0652% (0.80 1.0 0.02 0.02) = 0.001% QG MET 18 - HN ASP- 6 11.98 +/- 1.01 0.586% * 0.0181% (0.22 1.0 0.02 0.02) = 0.000% HB3 ASP- 93 - HN ASP- 6 25.71 +/- 5.72 0.120% * 0.0607% (0.75 1.0 0.02 0.02) = 0.000% HB3 ASP- 70 - HN ASP- 6 15.38 +/- 0.72 0.261% * 0.0112% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 242 (5.40, 9.24, 123.98 ppm): 2 chemical-shift based assignments, quality = 0.872, support = 6.35, residual support = 51.6: O HA TYR 5 - HN ASP- 6 2.35 +/- 0.07 89.923% * 84.2509% (0.88 10.0 6.38 51.79) = 97.948% kept HA LYS+ 21 - HN ASP- 6 5.00 +/- 0.47 10.077% * 15.7491% (0.68 1.0 4.80 40.84) = 2.052% kept Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 243 (2.78, 9.24, 123.98 ppm): 3 chemical-shift based assignments, quality = 0.845, support = 5.37, residual support = 22.5: O HB2 ASP- 6 - HN ASP- 6 2.26 +/- 0.14 99.570% * 99.8700% (0.85 10.0 5.37 22.47) = 100.000% kept QB ASN 88 - HN ASP- 6 20.54 +/- 2.84 0.171% * 0.0975% (0.82 1.0 0.02 0.02) = 0.000% HG2 GLU- 36 - HN ASP- 6 17.03 +/- 1.24 0.259% * 0.0326% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 244 (4.33, 9.24, 123.98 ppm): 9 chemical-shift based assignments, quality = 0.862, support = 5.66, residual support = 15.1: HA ASP- 75 - HN ASP- 6 2.48 +/- 0.72 91.868% * 89.3673% (0.86 5.67 15.15) = 99.744% kept HA LYS+ 69 - HN ASP- 6 10.29 +/- 1.33 2.142% * 9.2745% (0.80 0.63 0.02) = 0.241% kept HA ASP- 55 - HN ASP- 6 13.45 +/- 2.25 2.375% * 0.2614% (0.72 0.02 0.02) = 0.008% HA ASN 29 - HN ASP- 6 17.14 +/- 1.18 0.624% * 0.2494% (0.68 0.02 0.02) = 0.002% HA LYS+ 66 - HN ASP- 6 16.57 +/- 0.64 0.505% * 0.2726% (0.75 0.02 0.02) = 0.002% HA SER 95 - HN ASP- 6 27.51 +/- 7.26 0.462% * 0.2726% (0.75 0.02 0.02) = 0.002% HB2 SER 67 - HN ASP- 6 11.93 +/- 0.76 1.346% * 0.0572% (0.16 0.02 0.02) = 0.001% HA VAL 82 - HN ASP- 6 18.85 +/- 1.43 0.361% * 0.1225% (0.34 0.02 0.02) = 0.001% HA ALA 65 - HN ASP- 6 19.77 +/- 0.57 0.315% * 0.1225% (0.34 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.01 A, kept. Peak 245 (4.96, 9.24, 123.98 ppm): 3 chemical-shift based assignments, quality = 0.894, support = 6.77, residual support = 22.5: O HA ASP- 6 - HN ASP- 6 2.89 +/- 0.02 93.327% * 99.8554% (0.89 10.0 6.77 22.47) = 99.995% kept HA GLU- 19 - HN ASP- 6 8.14 +/- 1.16 5.903% * 0.0646% (0.58 1.0 0.02 0.02) = 0.004% HA ILE 48 - HN ASP- 6 14.75 +/- 1.17 0.770% * 0.0800% (0.72 1.0 0.02 0.02) = 0.001% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 246 (0.82, 9.24, 123.98 ppm): 9 chemical-shift based assignments, quality = 0.249, support = 5.22, residual support = 34.6: QD2 LEU 7 - HN ASP- 6 3.48 +/- 0.68 79.397% * 83.4510% (0.25 5.28 35.02) = 98.853% kept QG2 ILE 79 - HN ASP- 6 8.94 +/- 0.95 6.599% * 7.0950% (0.37 0.30 0.02) = 0.699% kept QG2 ILE 9 - HN ASP- 6 10.22 +/- 1.69 4.726% * 2.9853% (0.16 0.30 0.02) = 0.211% kept QD2 LEU 28 - HN ASP- 6 11.98 +/- 1.57 3.098% * 3.8844% (0.30 0.20 0.02) = 0.180% kept QD2 LEU 61 - HN ASP- 6 15.74 +/- 3.29 1.976% * 1.1140% (0.88 0.02 0.02) = 0.033% HG LEU 71 - HN ASP- 6 13.96 +/- 0.59 1.589% * 0.6434% (0.51 0.02 0.02) = 0.015% QG2 VAL 84 - HN ASP- 6 18.04 +/- 1.51 0.774% * 0.4265% (0.34 0.02 0.02) = 0.005% QG2 VAL 39 - HN ASP- 6 16.32 +/- 2.04 1.180% * 0.2249% (0.18 0.02 0.02) = 0.004% QG1 VAL 84 - HN ASP- 6 19.58 +/- 1.74 0.661% * 0.1754% (0.14 0.02 0.02) = 0.002% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 247 (1.67, 9.24, 123.98 ppm): 8 chemical-shift based assignments, quality = 0.516, support = 4.96, residual support = 34.9: HG LEU 7 - HN ASP- 6 4.93 +/- 0.81 50.097% * 48.4463% (0.58 4.29 35.02) = 64.568% kept HB2 LEU 7 - HN ASP- 6 6.23 +/- 0.53 27.001% * 48.7903% (0.40 6.23 35.02) = 35.047% kept QG2 THR 10 - HN ASP- 6 10.71 +/- 0.68 5.339% * 1.7413% (0.48 0.19 0.02) = 0.247% kept QD LYS+ 99 - HN ASP- 6 24.69 +/- 8.73 13.107% * 0.2916% (0.75 0.02 0.02) = 0.102% kept HB3 LYS+ 58 - HN ASP- 6 12.96 +/- 1.06 3.116% * 0.3455% (0.88 0.02 0.02) = 0.029% QB LYS+ 118 - HN ASP- 6 56.20 +/-18.64 0.819% * 0.2535% (0.65 0.02 0.02) = 0.006% QD LYS+ 119 - HN ASP- 6 60.81 +/-19.09 0.250% * 0.0777% (0.20 0.02 0.02) = 0.001% QD LYS+ 120 - HN ASP- 6 63.74 +/-19.30 0.272% * 0.0539% (0.14 0.02 0.02) = 0.000% Distance limit 5.08 A violated in 0 structures by 0.05 A, kept. Peak 249 (7.61, 9.24, 123.98 ppm): 5 chemical-shift based assignments, quality = 0.826, support = 4.14, residual support = 9.14: T HN TYR 77 - HN ASP- 6 4.81 +/- 0.95 45.817% * 53.0035% (0.88 10.00 3.26 3.18) = 50.178% kept T HN ASP- 75 - HN ASP- 6 4.59 +/- 0.62 51.403% * 46.9055% (0.78 10.00 5.01 15.15) = 49.820% kept HE21 GLN 56 - HN ASP- 6 15.22 +/- 1.23 1.318% * 0.0393% (0.65 1.00 0.02 0.02) = 0.001% HD21 ASN 88 - HN ASP- 6 22.15 +/- 2.54 0.506% * 0.0350% (0.58 1.00 0.02 0.02) = 0.000% HN PHE 16 - HN ASP- 6 17.75 +/- 1.39 0.955% * 0.0167% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 250 (0.66, 9.24, 123.98 ppm): 2 chemical-shift based assignments, quality = 0.894, support = 1.15, residual support = 1.14: QD1 LEU 31 - HN ASP- 6 7.52 +/- 1.49 74.499% * 98.3595% (0.89 1.16 1.15) = 99.432% kept QD1 ILE 48 - HN ASP- 6 13.63 +/- 2.17 25.501% * 1.6405% (0.86 0.02 0.02) = 0.568% kept Distance limit 5.50 A violated in 11 structures by 1.64 A, kept. Peak 251 (1.30, 9.24, 123.98 ppm): 11 chemical-shift based assignments, quality = 0.722, support = 3.86, residual support = 40.0: QG LYS+ 21 - HN ASP- 6 5.10 +/- 0.97 38.425% * 43.8152% (0.72 3.97 40.84) = 62.460% kept HB3 LYS+ 21 - HN ASP- 6 6.75 +/- 1.14 21.704% * 44.1379% (0.75 3.84 40.84) = 35.540% kept HB3 LEU 31 - HN ASP- 6 10.78 +/- 1.29 4.388% * 6.6652% (0.58 0.75 1.15) = 1.085% kept HG2 LYS+ 20 - HN ASP- 6 10.26 +/- 0.69 5.105% * 2.4328% (0.25 0.64 1.09) = 0.461% kept QG2 THR 10 - HN ASP- 6 10.71 +/- 0.68 4.624% * 2.1009% (0.73 0.19 0.02) = 0.360% kept QG LYS+ 99 - HN ASP- 6 24.99 +/- 9.01 9.830% * 0.0850% (0.28 0.02 0.02) = 0.031% HG13 ILE 79 - HN ASP- 6 8.96 +/- 1.50 9.811% * 0.0850% (0.28 0.02 0.02) = 0.031% HG12 ILE 48 - HN ASP- 6 16.39 +/- 2.37 1.566% * 0.2749% (0.89 0.02 0.02) = 0.016% HG3 LYS+ 58 - HN ASP- 6 11.60 +/- 1.07 3.341% * 0.0613% (0.20 0.02 0.02) = 0.008% QG LYS+ 92 - HN ASP- 6 23.52 +/- 4.20 0.586% * 0.2731% (0.89 0.02 0.02) = 0.006% QB ALA 116 - HN ASP- 6 48.76 +/-16.45 0.620% * 0.0687% (0.22 0.02 0.02) = 0.002% Distance limit 5.29 A violated in 0 structures by 0.08 A, kept. Peak 254 (8.74, 8.20, 123.95 ppm): 4 chemical-shift based assignments, quality = 0.529, support = 10.1, residual support = 121.6: T HN LYS+ 32 - HN LEU 31 2.60 +/- 0.26 98.016% * 99.6861% (0.53 10.00 10.07 121.57) = 99.998% kept HN LYS+ 20 - HN LEU 31 12.68 +/- 1.90 1.699% * 0.0986% (0.52 1.00 0.02 0.02) = 0.002% HN LYS+ 32 - HN ARG+ 115 52.35 +/-17.00 0.160% * 0.1082% (0.57 1.00 0.02 0.02) = 0.000% HN LYS+ 20 - HN ARG+ 115 52.89 +/-17.76 0.124% * 0.1070% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 256 (1.73, 8.37, 123.75 ppm): 15 chemical-shift based assignments, quality = 0.303, support = 4.78, residual support = 34.2: O HB VAL 4 - HN VAL 4 3.67 +/- 0.20 84.189% * 97.9548% (0.30 10.0 4.79 34.21) = 99.973% kept HB3 LEU 71 - HN VAL 4 13.03 +/- 1.47 2.141% * 0.1511% (0.47 1.0 0.02 0.02) = 0.004% HB3 LYS+ 58 - HN VAL 4 14.54 +/- 1.36 1.460% * 0.2183% (0.67 1.0 0.02 0.02) = 0.004% HD2 LYS+ 34 - HN VAL 4 13.48 +/- 1.59 1.933% * 0.1626% (0.50 1.0 0.02 0.02) = 0.004% HD2 LYS+ 33 - HN VAL 4 16.61 +/- 2.34 1.237% * 0.2195% (0.68 1.0 0.02 0.02) = 0.003% QD1 LEU 71 - HN VAL 4 11.82 +/- 1.13 2.738% * 0.0716% (0.22 1.0 0.02 0.02) = 0.002% HB2 LEU 37 - HN VAL 4 18.43 +/- 1.97 0.753% * 0.2195% (0.68 1.0 0.02 0.02) = 0.002% QB ARG+ 78 - HN VAL 4 14.45 +/- 1.41 1.828% * 0.0886% (0.27 1.0 0.02 0.02) = 0.002% HG LEU 37 - HN VAL 4 18.66 +/- 2.54 0.781% * 0.1973% (0.61 1.0 0.02 0.02) = 0.002% QG2 THR 10 - HN VAL 4 14.67 +/- 0.92 1.412% * 0.1051% (0.32 1.0 0.02 0.02) = 0.002% QB LYS+ 92 - HN VAL 4 26.29 +/- 4.07 0.364% * 0.1181% (0.36 1.0 0.02 0.02) = 0.001% QD LYS+ 109 - HN VAL 4 37.65 +/-14.52 0.403% * 0.0886% (0.27 1.0 0.02 0.02) = 0.000% QB LYS+ 119 - HN VAL 4 60.08 +/-18.94 0.213% * 0.1626% (0.50 1.0 0.02 0.02) = 0.000% QB LYS+ 120 - HN VAL 4 62.92 +/-19.37 0.211% * 0.1626% (0.50 1.0 0.02 0.02) = 0.000% QB LYS+ 109 - HN VAL 4 37.56 +/-14.13 0.336% * 0.0798% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.06 A, kept. Peak 257 (4.22, 8.37, 123.75 ppm): 12 chemical-shift based assignments, quality = 0.667, support = 4.01, residual support = 17.5: O HA GLU- 3 - HN VAL 4 3.18 +/- 0.34 46.707% * 89.2457% (0.68 10.0 4.14 18.62) = 94.161% kept HA THR 2 - HN VAL 4 3.55 +/- 0.36 37.529% * 5.5223% (0.40 1.0 2.11 0.02) = 4.681% kept HB THR 2 - HN VAL 4 5.33 +/- 0.51 11.024% * 4.6328% (0.84 1.0 0.84 0.02) = 1.154% kept HA1 GLY 76 - HN VAL 4 11.46 +/- 1.18 1.201% * 0.0480% (0.36 1.0 0.02 0.02) = 0.001% HA MET 26 - HN VAL 4 8.61 +/- 0.81 2.490% * 0.0205% (0.16 1.0 0.02 0.02) = 0.001% HA LYS+ 99 - HN VAL 4 30.69 +/- 9.29 0.287% * 0.1105% (0.84 1.0 0.02 0.02) = 0.001% HA GLU- 101 - HN VAL 4 31.95 +/-10.52 0.348% * 0.0524% (0.40 1.0 0.02 0.02) = 0.000% HA ALA 116 - HN VAL 4 59.72 +/-20.30 0.101% * 0.1013% (0.77 1.0 0.02 0.02) = 0.000% HA LYS+ 92 - HN VAL 4 29.02 +/- 3.89 0.071% * 0.1105% (0.84 1.0 0.02 0.02) = 0.000% HB THR 85 - HN VAL 4 29.29 +/- 2.20 0.066% * 0.1127% (0.86 1.0 0.02 0.02) = 0.000% HA GLU- 94 - HN VAL 4 30.51 +/- 7.66 0.114% * 0.0205% (0.16 1.0 0.02 0.02) = 0.000% HA THR 85 - HN VAL 4 29.95 +/- 2.06 0.060% * 0.0231% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.13 A, kept. Peak 258 (0.69, 8.37, 123.75 ppm): 6 chemical-shift based assignments, quality = 0.404, support = 4.13, residual support = 34.0: QG2 VAL 4 - HN VAL 4 2.58 +/- 0.56 55.635% * 43.7304% (0.43 3.87 34.21) = 57.378% kept QG1 VAL 4 - HN VAL 4 3.08 +/- 0.66 41.036% * 43.3357% (0.36 4.54 34.21) = 41.940% kept QG2 VAL 73 - HN VAL 4 7.16 +/- 0.87 2.379% * 12.0536% (0.47 0.99 0.02) = 0.676% kept QD1 ILE 79 - HN VAL 4 11.09 +/- 1.87 0.692% * 0.2259% (0.43 0.02 0.02) = 0.004% QG1 VAL 82 - HN VAL 4 20.47 +/- 1.57 0.094% * 0.4285% (0.82 0.02 0.02) = 0.001% QD1 LEU 57 - HN VAL 4 16.85 +/- 1.06 0.164% * 0.2259% (0.43 0.02 0.02) = 0.001% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 259 (8.86, 8.37, 123.75 ppm): 2 chemical-shift based assignments, quality = 0.819, support = 5.19, residual support = 35.9: T HN TYR 5 - HN VAL 4 4.32 +/- 0.10 98.381% * 99.8920% (0.82 10.00 5.19 35.94) = 99.998% kept HN MET 18 - HN VAL 4 17.22 +/- 1.04 1.619% * 0.1080% (0.89 1.00 0.02 0.02) = 0.002% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 261 (8.34, 8.37, 123.75 ppm): 11 chemical-shift based assignments, quality = 0.879, support = 5.28, residual support = 18.6: HN GLU- 3 - HN VAL 4 2.19 +/- 0.25 97.986% * 91.0093% (0.88 1.00 5.28 18.62) = 99.982% kept T HN ASP- 105 - HN VAL 4 35.71 +/-12.60 0.208% * 3.4717% (0.89 10.00 0.02 0.02) = 0.008% T HN THR 11 - HN VAL 4 20.96 +/- 0.92 0.125% * 2.9063% (0.74 10.00 0.02 0.02) = 0.004% T HN ASP- 104 - HN VAL 4 34.65 +/-11.66 0.268% * 1.0739% (0.27 10.00 0.02 0.02) = 0.003% HN GLU- 101 - HN VAL 4 31.19 +/-10.53 0.364% * 0.3018% (0.77 1.00 0.02 0.02) = 0.001% HN LEU 28 - HN VAL 4 12.97 +/- 0.85 0.528% * 0.0868% (0.22 1.00 0.02 0.02) = 0.001% HN GLN 56 - HN VAL 4 18.06 +/- 0.94 0.189% * 0.1306% (0.33 1.00 0.02 0.02) = 0.000% HN ASP- 83 - HN VAL 4 25.05 +/- 1.39 0.074% * 0.3018% (0.77 1.00 0.02 0.02) = 0.000% HN ASN 88 - HN VAL 4 27.58 +/- 2.45 0.061% * 0.3472% (0.89 1.00 0.02 0.02) = 0.000% HN VAL 39 - HN VAL 4 19.62 +/- 1.93 0.165% * 0.0689% (0.18 1.00 0.02 0.02) = 0.000% HN ASP- 112 - HN VAL 4 49.13 +/-17.10 0.033% * 0.3018% (0.77 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.03 A, kept. Peak 262 (0.65, 8.86, 123.64 ppm): 3 chemical-shift based assignments, quality = 0.382, support = 4.95, residual support = 30.8: QB ALA 24 - HN TYR 5 3.11 +/- 0.58 73.002% * 47.1425% (0.18 6.31 41.86) = 73.078% kept QD1 LEU 31 - HN TYR 5 5.19 +/- 1.26 24.335% * 52.0056% (0.95 1.29 0.82) = 26.874% kept QD1 ILE 48 - HN TYR 5 12.41 +/- 2.11 2.663% * 0.8519% (1.00 0.02 0.02) = 0.048% Distance limit 3.69 A violated in 0 structures by 0.04 A, kept. Peak 263 (1.70, 8.86, 123.64 ppm): 9 chemical-shift based assignments, quality = 0.897, support = 4.51, residual support = 35.9: HB VAL 4 - HN TYR 5 3.19 +/- 0.45 90.678% * 97.3406% (0.90 4.51 35.94) = 99.968% kept HB3 LYS+ 58 - HN TYR 5 11.89 +/- 1.52 2.301% * 0.4327% (0.90 0.02 0.02) = 0.011% QG2 THR 10 - HN TYR 5 11.19 +/- 0.95 2.652% * 0.2124% (0.44 0.02 0.02) = 0.006% HD2 LYS+ 33 - HN TYR 5 13.88 +/- 2.39 1.616% * 0.2343% (0.49 0.02 0.02) = 0.004% HG LEU 37 - HN TYR 5 15.46 +/- 2.10 1.105% * 0.2725% (0.57 0.02 0.02) = 0.003% QD LYS+ 109 - HN TYR 5 36.08 +/-14.07 0.398% * 0.4443% (0.92 0.02 0.02) = 0.002% QB LYS+ 120 - HN TYR 5 61.67 +/-18.86 0.464% * 0.3306% (0.69 0.02 0.02) = 0.002% QB LYS+ 119 - HN TYR 5 58.82 +/-18.44 0.437% * 0.3306% (0.69 0.02 0.02) = 0.002% QB LYS+ 92 - HN TYR 5 23.15 +/- 3.91 0.350% * 0.4020% (0.84 0.02 0.02) = 0.002% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 264 (2.60, 8.86, 123.64 ppm): 8 chemical-shift based assignments, quality = 0.896, support = 5.49, residual support = 121.9: O HB3 TYR 5 - HN TYR 5 3.54 +/- 0.06 67.814% * 79.7560% (0.90 10.0 5.62 124.85) = 95.665% kept HB3 ASP- 75 - HN TYR 5 6.48 +/- 1.17 15.386% * 8.8293% (0.97 1.0 2.06 61.80) = 2.403% kept HB3 ASP- 6 - HN TYR 5 6.84 +/- 0.45 9.825% * 11.0733% (0.76 1.0 3.26 51.79) = 1.924% kept QE LYS+ 99 - HN TYR 5 25.25 +/- 8.88 2.924% * 0.0646% (0.73 1.0 0.02 0.02) = 0.003% QB ASN 29 - HN TYR 5 12.83 +/- 0.97 1.507% * 0.0611% (0.69 1.0 0.02 0.02) = 0.002% HB3 HIS 80 - HN TYR 5 14.98 +/- 1.12 0.940% * 0.0887% (1.00 1.0 0.02 0.02) = 0.001% QG MET 18 - HN TYR 5 13.34 +/- 0.89 1.334% * 0.0399% (0.45 1.0 0.02 0.02) = 0.001% HB3 ASP- 93 - HN TYR 5 25.99 +/- 5.08 0.269% * 0.0872% (0.98 1.0 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 265 (8.85, 8.86, 123.64 ppm): 1 diagonal assignment: HN TYR 5 - HN TYR 5 (0.92) kept Peak 266 (8.54, 8.86, 123.64 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 7.95, residual support = 21.1: T HN TYR 22 - HN TYR 5 2.99 +/- 0.42 99.574% * 99.9798% (0.98 10.00 7.95 21.08) = 100.000% kept HN GLU- 94 - HN TYR 5 26.10 +/- 6.67 0.426% * 0.0202% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 267 (4.53, 8.86, 123.64 ppm): 11 chemical-shift based assignments, quality = 0.991, support = 3.73, residual support = 3.67: HA PRO 23 - HN TYR 5 3.59 +/- 0.63 84.432% * 89.9994% (0.99 3.76 3.71) = 99.103% kept HA LYS+ 20 - HN TYR 5 8.84 +/- 0.60 8.694% * 7.7291% (0.95 0.34 0.02) = 0.876% kept HA TYR 100 - HN TYR 5 27.93 +/- 9.20 1.404% * 0.2351% (0.49 0.02 0.02) = 0.004% HA PHE 91 - HN TYR 5 24.89 +/- 3.39 0.477% * 0.4331% (0.90 0.02 0.02) = 0.003% HB THR 11 - HN TYR 5 19.19 +/- 0.84 0.731% * 0.2734% (0.57 0.02 0.02) = 0.003% HB THR 10 - HN TYR 5 15.08 +/- 1.18 1.591% * 0.1204% (0.25 0.02 0.02) = 0.002% HA THR 41 - HN TYR 5 20.67 +/- 1.38 0.573% * 0.3317% (0.69 0.02 0.02) = 0.002% HA SER 45 - HN TYR 5 22.67 +/- 1.52 0.417% * 0.4458% (0.92 0.02 0.02) = 0.002% HA ASP- 93 - HN TYR 5 25.53 +/- 5.37 0.581% * 0.1985% (0.41 0.02 0.02) = 0.002% HA MET 96 - HN TYR 5 28.34 +/- 6.94 0.527% * 0.1490% (0.31 0.02 0.02) = 0.001% HA THR 14 - HN TYR 5 21.63 +/- 1.38 0.574% * 0.0846% (0.18 0.02 0.02) = 0.001% Distance limit 4.07 A violated in 0 structures by 0.08 A, kept. Peak 268 (2.76, 8.86, 123.64 ppm): 4 chemical-shift based assignments, quality = 0.379, support = 5.55, residual support = 123.7: O HB2 TYR 5 - HN TYR 5 2.36 +/- 0.25 93.759% * 78.8350% (0.38 10.0 5.59 124.85) = 98.452% kept HB2 ASP- 6 - HN TYR 5 6.32 +/- 0.27 5.574% * 20.8232% (0.61 1.0 3.27 51.79) = 1.546% kept HG2 GLU- 36 - HN TYR 5 14.79 +/- 0.89 0.459% * 0.2059% (0.98 1.0 0.02 0.02) = 0.001% QB ASN 88 - HN TYR 5 20.77 +/- 2.86 0.209% * 0.1359% (0.65 1.0 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 269 (6.71, 8.86, 123.64 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 6.88, residual support = 124.8: QD TYR 5 - HN TYR 5 3.41 +/- 0.43 97.567% * 99.7486% (1.00 6.88 124.85) = 99.994% kept QD PHE 51 - HN TYR 5 12.08 +/- 0.82 2.433% * 0.2514% (0.87 0.02 0.02) = 0.006% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 270 (4.37, 8.86, 123.64 ppm): 8 chemical-shift based assignments, quality = 0.998, support = 5.24, residual support = 35.9: O HA VAL 4 - HN TYR 5 2.32 +/- 0.10 95.149% * 99.6569% (1.00 10.0 5.24 35.94) = 99.997% kept HB2 SER 67 - HN TYR 5 8.40 +/- 1.02 2.340% * 0.0800% (0.80 1.0 0.02 0.72) = 0.002% HA LYS+ 58 - HN TYR 5 14.47 +/- 1.40 0.434% * 0.0800% (0.80 1.0 0.02 0.02) = 0.000% HA ASP- 70 - HN TYR 5 12.36 +/- 0.58 0.653% * 0.0308% (0.31 1.0 0.02 1.91) = 0.000% HA ALA 65 - HN TYR 5 16.28 +/- 0.72 0.285% * 0.0525% (0.53 1.0 0.02 0.02) = 0.000% HA ASN 29 - HN TYR 5 13.70 +/- 1.14 0.506% * 0.0198% (0.20 1.0 0.02 0.02) = 0.000% HA LYS+ 66 - HN TYR 5 13.14 +/- 1.00 0.570% * 0.0154% (0.15 1.0 0.02 0.02) = 0.000% HA ARG+ 110 - HN TYR 5 42.85 +/-15.55 0.062% * 0.0646% (0.65 1.0 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 271 (5.40, 8.86, 123.64 ppm): 2 chemical-shift based assignments, quality = 0.96, support = 5.66, residual support = 121.1: O HA TYR 5 - HN TYR 5 2.94 +/- 0.01 78.772% * 89.5050% (0.97 10.0 5.75 124.85) = 96.937% kept HA LYS+ 21 - HN TYR 5 4.78 +/- 0.57 21.228% * 10.4950% (0.80 1.0 2.83 3.47) = 3.063% kept Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 272 (0.84, 8.86, 123.64 ppm): 12 chemical-shift based assignments, quality = 0.484, support = 1.45, residual support = 36.8: QD1 LEU 68 - HN TYR 5 4.43 +/- 0.90 31.636% * 37.0140% (0.69 0.95 61.07) = 52.636% kept QD1 LEU 50 - HN TYR 5 6.09 +/- 0.74 15.016% * 43.9543% (0.31 2.50 10.09) = 29.669% kept QD1 LEU 7 - HN TYR 5 4.58 +/- 1.45 35.492% * 10.6283% (0.15 1.21 9.56) = 16.956% kept QG2 ILE 79 - HN TYR 5 8.75 +/- 1.20 4.723% * 1.0760% (0.95 0.02 0.22) = 0.228% kept QG2 ILE 9 - HN TYR 5 11.22 +/- 1.40 2.680% * 1.1150% (0.98 0.02 0.02) = 0.134% kept QD1 ILE 9 - HN TYR 5 11.12 +/- 1.67 2.797% * 1.0501% (0.92 0.02 0.02) = 0.132% kept HG LEU 71 - HN TYR 5 11.28 +/- 0.76 1.998% * 0.9501% (0.84 0.02 0.02) = 0.085% QG2 VAL 39 - HN TYR 5 15.31 +/- 1.42 0.855% * 1.1275% (0.99 0.02 0.02) = 0.043% QD2 LEU 37 - HN TYR 5 13.40 +/- 2.17 1.389% * 0.6899% (0.61 0.02 0.02) = 0.043% QG2 VAL 84 - HN TYR 5 17.47 +/- 1.72 0.575% * 1.0978% (0.97 0.02 0.02) = 0.028% QG1 VAL 84 - HN TYR 5 18.85 +/- 1.84 0.458% * 1.0978% (0.97 0.02 0.02) = 0.023% QD2 LEU 61 - HN TYR 5 14.15 +/- 2.91 2.382% * 0.1992% (0.18 0.02 0.02) = 0.021% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 273 (9.24, 8.86, 123.64 ppm): 3 chemical-shift based assignments, quality = 0.978, support = 4.99, residual support = 50.1: T HN ASP- 6 - HN TYR 5 4.51 +/- 0.04 71.517% * 85.4999% (0.98 10.00 5.08 51.79) = 94.415% kept HN GLY 76 - HN TYR 5 6.73 +/- 0.89 25.075% * 14.4146% (0.95 1.00 3.49 20.86) = 5.581% kept HN HIS 80 - HN TYR 5 12.71 +/- 0.96 3.408% * 0.0855% (0.98 1.00 0.02 0.02) = 0.004% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 274 (2.26, 8.86, 123.64 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 1.29, residual support = 21.0: HB3 TYR 22 - HN TYR 5 3.88 +/- 0.51 92.175% * 88.0786% (0.97 1.30 21.08) = 99.706% kept HB2 GLN 49 - HN TYR 5 14.46 +/- 0.95 2.054% * 9.1503% (1.00 0.13 0.02) = 0.231% kept HG2 GLU- 19 - HN TYR 5 12.56 +/- 0.97 3.716% * 1.0232% (0.73 0.02 0.02) = 0.047% HB VAL 84 - HN TYR 5 22.18 +/- 2.34 0.621% * 1.3966% (0.99 0.02 0.02) = 0.011% HG2 MET 46 - HN TYR 5 17.09 +/- 1.94 1.435% * 0.3513% (0.25 0.02 0.02) = 0.006% Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 276 (1.29, 8.86, 123.64 ppm): 10 chemical-shift based assignments, quality = 0.867, support = 3.62, residual support = 3.41: QG LYS+ 21 - HN TYR 5 5.08 +/- 0.63 37.657% * 58.9350% (1.00 3.59 3.47) = 73.441% kept HB3 LYS+ 21 - HN TYR 5 6.47 +/- 1.04 22.335% * 31.1347% (0.45 4.23 3.47) = 23.012% kept HB3 LEU 31 - HN TYR 5 7.64 +/- 1.19 12.810% * 7.1212% (0.97 0.45 0.82) = 3.019% kept HG LEU 50 - HN TYR 5 8.55 +/- 0.74 8.609% * 1.3389% (0.20 0.41 10.09) = 0.381% kept HG13 ILE 79 - HN TYR 5 9.28 +/- 1.83 7.718% * 0.2258% (0.69 0.02 0.22) = 0.058% QG2 THR 10 - HN TYR 5 11.19 +/- 0.95 3.654% * 0.2595% (0.79 0.02 0.02) = 0.031% QG LYS+ 99 - HN TYR 5 24.91 +/- 8.40 3.228% * 0.2258% (0.69 0.02 0.02) = 0.024% HG12 ILE 48 - HN TYR 5 14.69 +/- 2.45 2.644% * 0.2746% (0.84 0.02 0.02) = 0.024% QB ALA 116 - HN TYR 5 48.41 +/-16.31 0.843% * 0.1994% (0.61 0.02 0.02) = 0.006% QG LYS+ 92 - HN TYR 5 23.81 +/- 3.76 0.502% * 0.2851% (0.87 0.02 0.02) = 0.005% Distance limit 5.35 A violated in 0 structures by 0.03 A, kept. Peak 277 (10.21, 8.11, 123.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 278 (1.34, 8.11, 123.66 ppm): 11 chemical-shift based assignments, quality = 0.847, support = 0.235, residual support = 0.492: QG LYS+ 120 - HN LYS+ 119 6.67 +/- 0.58 85.859% * 59.6999% (0.85 0.24 0.50) = 98.889% kept HB2 LYS+ 20 - HN LYS+ 119 62.92 +/-19.20 2.931% * 5.7530% (0.97 0.02 0.02) = 0.325% kept HG2 LYS+ 20 - HN LYS+ 119 62.15 +/-18.87 3.574% * 2.6023% (0.44 0.02 0.02) = 0.179% kept HB3 LEU 35 - HN LYS+ 119 62.55 +/-17.75 1.367% * 5.0349% (0.85 0.02 0.02) = 0.133% kept QG2 THR 10 - HN LYS+ 119 51.69 +/-14.53 1.224% * 5.2819% (0.89 0.02 0.02) = 0.125% kept QG LYS+ 109 - HN LYS+ 119 28.78 +/- 2.10 1.265% * 4.4359% (0.75 0.02 0.02) = 0.108% kept HB3 LEU 7 - HN LYS+ 119 63.26 +/-19.45 1.396% * 3.0538% (0.52 0.02 0.02) = 0.082% HB3 LEU 28 - HN LYS+ 119 64.19 +/-18.25 0.685% * 5.7530% (0.97 0.02 0.02) = 0.076% HG3 LYS+ 58 - HN LYS+ 119 63.93 +/-18.40 0.609% * 3.0538% (0.52 0.02 0.02) = 0.036% HG3 ARG+ 47 - HN LYS+ 119 61.07 +/-16.03 0.398% * 4.4359% (0.75 0.02 0.02) = 0.034% HG LEU 28 - HN LYS+ 119 63.87 +/-18.25 0.691% * 0.8956% (0.15 0.02 0.02) = 0.012% Distance limit 5.50 A violated in 2 structures by 1.21 A, kept. Not enough support, support cutoff is 0.39 Peak unassigned. Peak 279 (4.52, 8.05, 124.02 ppm): 11 chemical-shift based assignments, quality = 0.103, support = 2.62, residual support = 4.7: O HA PHE 91 - HN LYS+ 92 2.27 +/- 0.08 81.774% * 90.7178% (0.10 10.0 2.63 4.70) = 99.233% kept HA ASP- 93 - HN LYS+ 92 5.28 +/- 0.19 6.590% * 8.6156% (0.10 1.0 2.02 4.47) = 0.759% kept HA ASP- 90 - HN LYS+ 92 5.86 +/- 0.52 5.009% * 0.0261% (0.03 1.0 0.02 0.02) = 0.002% HB THR 11 - HN LYS+ 92 13.52 +/- 3.35 1.111% * 0.1058% (0.12 1.0 0.02 0.02) = 0.002% HA THR 14 - HN LYS+ 92 12.93 +/- 4.09 2.257% * 0.0450% (0.05 1.0 0.02 0.02) = 0.001% HA MET 96 - HN LYS+ 92 10.99 +/- 1.77 0.950% * 0.0695% (0.08 1.0 0.02 0.02) = 0.001% HA THR 41 - HN LYS+ 92 19.03 +/- 6.27 1.004% * 0.0592% (0.07 1.0 0.02 0.02) = 0.001% HA LYS+ 20 - HN LYS+ 92 20.05 +/- 5.65 0.528% * 0.1009% (0.11 1.0 0.02 0.02) = 0.001% HA SER 45 - HN LYS+ 92 15.79 +/- 2.61 0.389% * 0.0959% (0.11 1.0 0.02 0.02) = 0.000% HA TYR 100 - HN LYS+ 92 17.13 +/- 3.40 0.319% * 0.0367% (0.04 1.0 0.02 0.02) = 0.000% HA PRO 23 - HN LYS+ 92 26.53 +/- 3.90 0.068% * 0.1275% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 280 (1.66, 8.05, 124.02 ppm): 10 chemical-shift based assignments, quality = 0.047, support = 1.63, residual support = 8.29: QD LYS+ 92 - HN LYS+ 92 3.65 +/- 0.93 85.971% * 62.3185% (0.05 1.66 8.45) = 98.072% kept QG2 THR 10 - HN LYS+ 92 13.26 +/- 2.60 3.664% * 22.3770% (0.08 0.33 0.02) = 1.501% kept HB2 ARG+ 47 - HN LYS+ 92 14.04 +/- 2.99 3.965% * 2.2984% (0.03 0.10 0.02) = 0.167% kept QD LYS+ 99 - HN LYS+ 92 14.07 +/- 3.03 2.764% * 2.4111% (0.15 0.02 0.02) = 0.122% kept HB3 LYS+ 58 - HN LYS+ 92 22.30 +/- 4.93 1.125% * 2.4254% (0.15 0.02 0.02) = 0.050% HB2 LEU 7 - HN LYS+ 92 20.09 +/- 3.55 1.335% * 1.7664% (0.11 0.02 0.02) = 0.043% HG LEU 7 - HN LYS+ 92 21.67 +/- 3.47 0.995% * 2.1816% (0.13 0.02 0.02) = 0.040% QB LYS+ 118 - HN LYS+ 92 52.00 +/-11.03 0.073% * 2.3011% (0.14 0.02 0.02) = 0.003% QD LYS+ 119 - HN LYS+ 92 56.44 +/-11.78 0.052% * 1.0906% (0.07 0.02 0.02) = 0.001% QD LYS+ 120 - HN LYS+ 92 59.14 +/-12.38 0.055% * 0.8298% (0.05 0.02 0.02) = 0.001% Distance limit 3.40 A violated in 0 structures by 0.55 A, kept. Peak 281 (8.04, 8.05, 124.02 ppm): 1 diagonal assignment: HN LYS+ 92 - HN LYS+ 92 (0.15) kept Peak 282 (1.29, 8.05, 124.02 ppm): 10 chemical-shift based assignments, quality = 0.126, support = 2.38, residual support = 8.41: QG LYS+ 92 - HN LYS+ 92 3.12 +/- 0.77 91.356% * 84.3062% (0.13 2.39 8.45) = 99.602% kept QG2 THR 10 - HN LYS+ 92 13.26 +/- 2.60 2.451% * 11.0435% (0.12 0.33 0.02) = 0.350% kept QG LYS+ 21 - HN LYS+ 92 21.79 +/- 4.76 1.211% * 0.8419% (0.15 0.02 0.02) = 0.013% QG LYS+ 99 - HN LYS+ 92 14.94 +/- 2.77 1.116% * 0.6127% (0.11 0.02 0.02) = 0.009% HG12 ILE 48 - HN LYS+ 92 17.79 +/- 2.90 0.976% * 0.6756% (0.12 0.02 0.02) = 0.009% HG13 ILE 79 - HN LYS+ 92 18.90 +/- 3.43 0.870% * 0.6127% (0.11 0.02 0.02) = 0.007% HB3 LEU 31 - HN LYS+ 92 22.27 +/- 3.82 0.459% * 0.8270% (0.15 0.02 0.02) = 0.005% HB3 LYS+ 21 - HN LYS+ 92 23.35 +/- 5.42 0.869% * 0.3469% (0.06 0.02 0.02) = 0.004% HG LEU 50 - HN LYS+ 92 20.81 +/- 3.81 0.642% * 0.1878% (0.03 0.02 0.02) = 0.002% QB ALA 116 - HN LYS+ 92 44.92 +/- 9.34 0.051% * 0.5458% (0.10 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.01 A, kept. Peak 285 (4.22, 8.05, 124.02 ppm): 11 chemical-shift based assignments, quality = 0.115, support = 2.19, residual support = 8.45: O HA LYS+ 92 - HN LYS+ 92 2.88 +/- 0.05 89.224% * 99.1827% (0.11 10.0 2.19 8.45) = 99.992% kept HA GLU- 94 - HN LYS+ 92 7.29 +/- 0.86 6.531% * 0.0443% (0.05 1.0 0.02 0.02) = 0.003% HA LYS+ 99 - HN LYS+ 92 15.33 +/- 2.96 2.246% * 0.0992% (0.11 1.0 0.02 0.02) = 0.003% HB THR 85 - HN LYS+ 92 15.48 +/- 2.59 0.873% * 0.1286% (0.15 1.0 0.02 0.02) = 0.001% HA GLU- 101 - HN LYS+ 92 18.99 +/- 3.83 0.509% * 0.0891% (0.10 1.0 0.02 0.02) = 0.001% HA GLU- 3 - HN LYS+ 92 30.39 +/- 3.80 0.095% * 0.1228% (0.14 1.0 0.02 0.02) = 0.000% HB THR 2 - HN LYS+ 92 31.81 +/- 4.09 0.081% * 0.0992% (0.11 1.0 0.02 0.02) = 0.000% HA1 GLY 76 - HN LYS+ 92 24.02 +/- 4.09 0.222% * 0.0289% (0.03 1.0 0.02 0.02) = 0.000% HA MET 26 - HN LYS+ 92 28.81 +/- 3.82 0.107% * 0.0443% (0.05 1.0 0.02 0.02) = 0.000% HA ALA 116 - HN LYS+ 92 54.04 +/-11.46 0.024% * 0.1286% (0.15 1.0 0.02 0.02) = 0.000% HA THR 2 - HN LYS+ 92 31.54 +/- 4.14 0.088% * 0.0324% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 287 (3.02, 8.05, 124.02 ppm): 3 chemical-shift based assignments, quality = 0.0943, support = 0.02, residual support = 0.02: HE2 LYS+ 58 - HN LYS+ 92 22.55 +/- 5.55 17.906% * 59.1449% (0.15 0.02 0.02) = 41.314% kept HB2 TYR 100 - HN LYS+ 92 18.11 +/- 3.00 31.033% * 29.0459% (0.07 0.02 0.02) = 35.163% kept HD3 ARG+ 47 - HN LYS+ 92 14.10 +/- 2.79 51.062% * 11.8092% (0.03 0.02 0.02) = 23.523% kept Distance limit 5.00 A violated in 20 structures by 7.85 A, eliminated. Peak unassigned. Peak 288 (4.77, 8.05, 124.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 294 (7.87, 7.88, 123.47 ppm): 1 diagonal assignment: HN LYS+ 118 - HN LYS+ 118 (0.24) kept Peak 295 (4.56, 7.88, 123.47 ppm): 5 chemical-shift based assignments, quality = 0.0925, support = 0.02, residual support = 0.02: HA ASP- 112 - HN LYS+ 118 19.36 +/- 0.80 69.031% * 14.9119% (0.07 0.02 0.02) = 60.983% kept HB THR 10 - HN LYS+ 118 59.63 +/-17.01 9.034% * 35.0828% (0.17 0.02 0.02) = 18.776% kept HA THR 41 - HN LYS+ 118 59.99 +/-17.58 10.116% * 13.4330% (0.07 0.02 0.02) = 8.051% kept HA ASP- 105 - HN LYS+ 118 40.98 +/- 3.50 7.441% * 14.9119% (0.07 0.02 0.02) = 6.574% kept HA TYR 100 - HN LYS+ 118 51.70 +/- 7.16 4.377% * 21.6605% (0.11 0.02 0.02) = 5.616% kept Distance limit 5.02 A violated in 20 structures by 14.16 A, eliminated. Peak unassigned. Peak 296 (4.12, 7.88, 123.47 ppm): 6 chemical-shift based assignments, quality = 0.225, support = 0.234, residual support = 0.212: HA LYS+ 119 - HN LYS+ 118 4.97 +/- 0.08 65.726% * 73.7869% (0.24 0.24 0.22) = 94.383% kept HA LYS+ 120 - HN LYS+ 118 7.64 +/- 0.33 18.478% * 12.6387% (0.04 0.23 0.02) = 4.545% kept HA ARG+ 115 - HN LYS+ 118 8.93 +/- 0.25 11.504% * 2.8082% (0.11 0.02 0.02) = 0.629% kept HA LYS+ 34 - HN LYS+ 118 59.47 +/-19.02 3.810% * 5.6174% (0.21 0.02 0.02) = 0.417% kept HA1 GLY 72 - HN LYS+ 118 61.45 +/-19.18 0.285% * 4.0519% (0.15 0.02 0.02) = 0.022% HA THR 106 - HN LYS+ 118 37.75 +/- 3.71 0.198% * 1.0969% (0.04 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.39 Peak unassigned. Peak 297 (1.54, 7.88, 123.47 ppm): 9 chemical-shift based assignments, quality = 0.162, support = 0.229, residual support = 0.227: QD LYS+ 118 - HN LYS+ 118 4.23 +/- 0.21 91.349% * 59.7250% (0.16 0.23 0.23) = 99.171% kept HD3 LYS+ 20 - HN LYS+ 118 60.25 +/-19.27 3.828% * 7.3970% (0.23 0.02 0.02) = 0.515% kept QD LYS+ 21 - HN LYS+ 118 55.37 +/-18.80 2.654% * 2.8323% (0.09 0.02 0.02) = 0.137% kept QG2 THR 10 - HN LYS+ 118 49.56 +/-14.52 0.515% * 6.6237% (0.21 0.02 0.02) = 0.062% HG LEU 61 - HN LYS+ 118 60.53 +/-17.11 0.250% * 7.3970% (0.23 0.02 0.02) = 0.034% HB3 LYS+ 69 - HN LYS+ 118 63.44 +/-20.05 0.218% * 6.9663% (0.22 0.02 0.02) = 0.028% QD LYS+ 69 - HN LYS+ 118 56.39 +/-18.17 0.351% * 3.3833% (0.11 0.02 0.02) = 0.022% QD LYS+ 32 - HN LYS+ 118 53.31 +/-16.37 0.630% * 1.4934% (0.05 0.02 0.02) = 0.017% HB3 LYS+ 58 - HN LYS+ 118 61.09 +/-18.22 0.206% * 4.1820% (0.13 0.02 0.02) = 0.016% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.39 Peak unassigned. Peak 298 (1.57, 8.26, 123.21 ppm): 13 chemical-shift based assignments, quality = 0.538, support = 6.38, residual support = 53.2: QD LYS+ 69 - HN ASP- 70 2.19 +/- 0.43 62.632% * 55.9728% (0.57 6.59 55.08) = 88.866% kept HB3 LYS+ 69 - HN ASP- 70 4.06 +/- 0.15 13.046% * 21.8878% (0.25 5.96 55.08) = 7.239% kept QD LYS+ 66 - HN ASP- 70 4.43 +/- 0.56 11.891% * 6.3453% (0.12 3.70 14.13) = 1.913% kept HB3 LYS+ 58 - HN ASP- 70 7.09 +/- 2.44 6.191% * 8.4567% (0.47 1.22 0.02) = 1.327% kept QD LYS+ 58 - HN ASP- 70 7.40 +/- 2.19 3.964% * 6.4701% (0.50 0.87 0.02) = 0.650% kept QG2 THR 10 - HN ASP- 70 14.16 +/- 1.20 0.325% * 0.1595% (0.54 0.02 0.02) = 0.001% HG3 LYS+ 34 - HN ASP- 70 14.80 +/- 1.64 0.262% * 0.1807% (0.61 0.02 0.02) = 0.001% HB2 LEU 57 - HN ASP- 70 13.76 +/- 2.07 0.401% * 0.1108% (0.37 0.02 0.02) = 0.001% HG LEU 61 - HN ASP- 70 13.26 +/- 3.39 0.603% * 0.0544% (0.18 0.02 0.02) = 0.001% HG2 ARG+ 47 - HN ASP- 70 19.38 +/- 1.54 0.126% * 0.1421% (0.48 0.02 0.02) = 0.000% HB3 GLN 49 - HN ASP- 70 13.92 +/- 1.40 0.369% * 0.0387% (0.13 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN ASP- 70 17.71 +/- 1.80 0.145% * 0.0544% (0.18 0.02 0.02) = 0.000% QB ARG+ 115 - HN ASP- 70 49.85 +/-16.45 0.044% * 0.1266% (0.43 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 299 (2.92, 8.26, 123.21 ppm): 12 chemical-shift based assignments, quality = 0.658, support = 6.34, residual support = 65.5: O HB2 ASP- 70 - HN ASP- 70 2.46 +/- 0.18 87.412% * 99.3726% (0.66 10.0 6.34 65.52) = 99.990% kept HD3 ARG+ 74 - HN ASP- 70 9.44 +/- 2.47 3.592% * 0.0864% (0.57 1.0 0.02 0.02) = 0.004% HB2 ASP- 63 - HN ASP- 70 9.65 +/- 1.64 1.899% * 0.0994% (0.66 1.0 0.02 0.02) = 0.002% HB2 ASP- 30 - HN ASP- 70 9.97 +/- 1.07 1.521% * 0.0994% (0.66 1.0 0.02 0.02) = 0.002% HE3 LYS+ 58 - HN ASP- 70 8.78 +/- 2.64 3.134% * 0.0340% (0.22 1.0 0.02 0.02) = 0.001% HB2 ASP- 54 - HN ASP- 70 15.51 +/- 1.88 0.414% * 0.0564% (0.37 1.0 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN ASP- 70 15.69 +/- 1.20 0.373% * 0.0524% (0.35 1.0 0.02 0.02) = 0.000% HB2 PHE 51 - HN ASP- 70 12.73 +/- 1.33 0.737% * 0.0174% (0.12 1.0 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN ASP- 70 15.98 +/- 1.29 0.358% * 0.0340% (0.22 1.0 0.02 0.02) = 0.000% HB3 PHE 16 - HN ASP- 70 25.49 +/- 3.33 0.108% * 0.0987% (0.65 1.0 0.02 0.02) = 0.000% HD3 LYS+ 33 - HN ASP- 70 16.92 +/- 1.40 0.301% * 0.0340% (0.22 1.0 0.02 0.02) = 0.000% HB3 TYR 107 - HN ASP- 70 37.47 +/-13.42 0.152% * 0.0154% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 300 (5.30, 8.26, 123.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 301 (4.38, 8.26, 123.21 ppm): 8 chemical-shift based assignments, quality = 0.494, support = 5.24, residual support = 65.0: O HA ASP- 70 - HN ASP- 70 2.89 +/- 0.02 64.731% * 90.7903% (0.50 10.0 5.27 65.52) = 96.490% kept HB2 SER 67 - HN ASP- 70 4.52 +/- 0.87 24.191% * 8.8090% (0.22 1.0 4.35 50.75) = 3.499% kept HA LYS+ 58 - HN ASP- 70 9.21 +/- 2.61 3.084% * 0.1177% (0.65 1.0 0.02 0.02) = 0.006% HA VAL 4 - HN ASP- 70 10.08 +/- 0.63 1.603% * 0.0908% (0.50 1.0 0.02 0.02) = 0.002% HA1 GLY 59 - HN ASP- 70 9.21 +/- 2.42 3.382% * 0.0264% (0.15 1.0 0.02 0.02) = 0.001% HA ARG+ 110 - HN ASP- 70 43.17 +/-15.63 0.321% * 0.1177% (0.65 1.0 0.02 0.02) = 0.001% HA ALA 65 - HN ASP- 70 9.27 +/- 0.49 2.057% * 0.0183% (0.10 1.0 0.02 0.12) = 0.001% HA GLN 56 - HN ASP- 70 14.16 +/- 1.99 0.631% * 0.0296% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 302 (2.63, 8.26, 123.21 ppm): 8 chemical-shift based assignments, quality = 0.636, support = 5.88, residual support = 65.5: O HB3 ASP- 70 - HN ASP- 70 2.83 +/- 0.26 94.618% * 99.6299% (0.64 10.0 5.88 65.52) = 99.997% kept HE2 LYS+ 32 - HN ASP- 70 14.06 +/- 1.64 0.908% * 0.1023% (0.65 1.0 0.02 0.02) = 0.001% QB ASP- 105 - HN ASP- 70 29.61 +/-10.47 0.964% * 0.0626% (0.40 1.0 0.02 0.02) = 0.001% QB ASN 29 - HN ASP- 70 10.60 +/- 1.04 2.179% * 0.0230% (0.15 1.0 0.02 0.02) = 0.001% QB MET 102 - HN ASP- 70 27.76 +/- 7.71 0.203% * 0.1012% (0.65 1.0 0.02 0.02) = 0.000% HB3 ASP- 6 - HN ASP- 70 15.78 +/- 0.69 0.599% * 0.0181% (0.12 1.0 0.02 0.02) = 0.000% QB ASP- 112 - HN ASP- 70 43.53 +/-14.41 0.193% * 0.0424% (0.27 1.0 0.02 0.02) = 0.000% QE LYS+ 99 - HN ASP- 70 25.90 +/- 7.56 0.336% * 0.0204% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 303 (1.89, 8.26, 123.21 ppm): 11 chemical-shift based assignments, quality = 0.261, support = 6.89, residual support = 42.7: HB2 LYS+ 69 - HN ASP- 70 3.00 +/- 0.46 57.600% * 51.4633% (0.25 7.48 55.08) = 69.924% kept HB2 LYS+ 66 - HN ASP- 70 4.03 +/- 0.83 27.696% * 45.5509% (0.30 5.55 14.13) = 29.760% kept HB2 LYS+ 58 - HN ASP- 70 7.51 +/- 2.46 10.882% * 1.1744% (0.10 0.42 0.02) = 0.301% kept HB3 LYS+ 33 - HN ASP- 70 14.52 +/- 0.93 0.566% * 0.2517% (0.45 0.02 0.02) = 0.003% QB GLU- 60 - HN ASP- 70 11.78 +/- 1.34 1.118% * 0.1250% (0.22 0.02 0.02) = 0.003% HB3 GLN 56 - HN ASP- 70 12.89 +/- 2.48 1.121% * 0.0642% (0.12 0.02 0.02) = 0.002% HB VAL 39 - HN ASP- 70 19.91 +/- 2.23 0.216% * 0.3061% (0.55 0.02 0.02) = 0.002% QB GLU- 101 - HN ASP- 70 26.87 +/- 7.79 0.182% * 0.3592% (0.65 0.02 0.02) = 0.002% QB GLU- 89 - HN ASP- 70 23.19 +/- 3.25 0.164% * 0.3286% (0.59 0.02 0.02) = 0.001% QB GLU- 98 - HN ASP- 70 25.42 +/- 6.65 0.209% * 0.2517% (0.45 0.02 0.02) = 0.001% QB GLU- 94 - HN ASP- 70 25.13 +/- 6.59 0.247% * 0.1250% (0.22 0.02 0.02) = 0.001% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 305 (3.88, 8.26, 123.21 ppm): 9 chemical-shift based assignments, quality = 0.654, support = 7.31, residual support = 27.9: HA LEU 68 - HN ASP- 70 4.38 +/- 0.21 49.101% * 56.9897% (0.66 8.10 12.71) = 60.003% kept HB3 SER 67 - HN ASP- 70 4.56 +/- 0.48 44.132% * 42.2483% (0.65 6.12 50.75) = 39.981% kept HA1 GLY 108 - HN ASP- 70 39.28 +/-14.48 2.032% * 0.1332% (0.62 0.02 0.02) = 0.006% QB SER 95 - HN ASP- 70 24.55 +/- 6.75 1.555% * 0.1022% (0.48 0.02 0.02) = 0.003% HA LYS+ 33 - HN ASP- 70 15.59 +/- 0.82 1.158% * 0.0911% (0.43 0.02 0.02) = 0.002% HA VAL 39 - HN ASP- 70 20.96 +/- 2.04 0.571% * 0.1127% (0.53 0.02 0.02) = 0.001% HB THR 41 - HN ASP- 70 22.49 +/- 2.95 0.518% * 0.1022% (0.48 0.02 0.02) = 0.001% HA VAL 38 - HN ASP- 70 19.58 +/- 1.55 0.661% * 0.0797% (0.37 0.02 0.02) = 0.001% HB3 SER 45 - HN ASP- 70 25.22 +/- 1.14 0.273% * 0.1408% (0.66 0.02 0.02) = 0.001% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 306 (8.25, 8.26, 123.21 ppm): 1 diagonal assignment: HN ASP- 70 - HN ASP- 70 (0.62) kept Peak 307 (1.74, 8.26, 123.21 ppm): 14 chemical-shift based assignments, quality = 0.452, support = 5.61, residual support = 71.7: HB3 LEU 71 - HN ASP- 70 4.70 +/- 0.86 37.699% * 55.3557% (0.53 5.87 75.38) = 59.784% kept QD1 LEU 71 - HN ASP- 70 4.56 +/- 1.33 37.203% * 33.1071% (0.32 5.78 75.38) = 35.285% kept HB3 LYS+ 58 - HN ASP- 70 7.09 +/- 2.44 16.562% * 10.3344% (0.48 1.22 0.02) = 4.903% kept QB ARG+ 78 - HN ASP- 70 13.16 +/- 1.21 1.605% * 0.1333% (0.37 0.02 0.02) = 0.006% HD2 LYS+ 34 - HN ASP- 70 15.73 +/- 1.48 0.916% * 0.1966% (0.55 0.02 0.02) = 0.005% QB LYS+ 109 - HN ASP- 70 36.25 +/-13.89 1.239% * 0.1239% (0.35 0.02 0.02) = 0.004% HB2 LEU 37 - HN ASP- 70 18.41 +/- 1.20 0.469% * 0.2272% (0.64 0.02 0.02) = 0.003% QG2 THR 10 - HN ASP- 70 14.16 +/- 1.20 1.087% * 0.0822% (0.23 0.02 0.02) = 0.003% HD2 LYS+ 33 - HN ASP- 70 16.02 +/- 1.29 0.735% * 0.1146% (0.32 0.02 0.02) = 0.002% HB VAL 4 - HN ASP- 70 12.22 +/- 0.74 1.604% * 0.0363% (0.10 0.02 0.02) = 0.002% HG LEU 37 - HN ASP- 70 19.05 +/- 1.81 0.459% * 0.0968% (0.27 0.02 0.02) = 0.001% QB LYS+ 92 - HN ASP- 70 24.81 +/- 4.73 0.294% * 0.0466% (0.13 0.02 0.02) = 0.000% QB LYS+ 120 - HN ASP- 70 62.08 +/-17.93 0.065% * 0.0727% (0.20 0.02 0.02) = 0.000% QB LYS+ 119 - HN ASP- 70 59.34 +/-17.34 0.064% * 0.0727% (0.20 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.02 A, kept. Peak 308 (7.27, 7.27, 123.17 ppm): 1 diagonal assignment: HN ASP- 63 - HN ASP- 63 (0.70) kept Peak 309 (8.82, 7.27, 123.17 ppm): 2 chemical-shift based assignments, quality = 0.637, support = 5.17, residual support = 23.3: T HN THR 62 - HN ASP- 63 2.29 +/- 0.30 99.537% * 99.9301% (0.64 10.00 5.17 23.26) = 100.000% kept HN ARG+ 78 - HN ASP- 63 15.27 +/- 1.49 0.463% * 0.0699% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 310 (2.50, 7.27, 123.17 ppm): 4 chemical-shift based assignments, quality = 0.728, support = 4.61, residual support = 25.2: O HB3 ASP- 63 - HN ASP- 63 2.52 +/- 0.44 96.869% * 99.8433% (0.73 10.0 4.61 25.22) = 99.998% kept HB3 ASP- 30 - HN ASP- 63 10.62 +/- 0.91 1.743% * 0.0972% (0.71 1.0 0.02 0.02) = 0.002% QB MET 96 - HN ASP- 63 21.12 +/- 6.88 1.133% * 0.0344% (0.25 1.0 0.02 0.02) = 0.000% QB ASP- 15 - HN ASP- 63 21.58 +/- 3.50 0.256% * 0.0251% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 311 (2.92, 7.27, 123.17 ppm): 10 chemical-shift based assignments, quality = 0.733, support = 4.58, residual support = 25.2: O HB2 ASP- 63 - HN ASP- 63 2.84 +/- 0.44 81.988% * 98.9493% (0.73 10.0 4.58 25.22) = 99.969% kept HB2 ASP- 30 - HN ASP- 63 10.14 +/- 0.95 2.991% * 0.5575% (0.73 1.0 0.11 0.02) = 0.021% HB3 PHE 16 - HN ASP- 63 23.99 +/- 4.55 2.644% * 0.0957% (0.71 1.0 0.02 0.02) = 0.003% HE3 LYS+ 33 - HN ASP- 63 10.42 +/- 2.99 3.489% * 0.0601% (0.45 1.0 0.02 0.02) = 0.003% HB2 ASP- 70 - HN ASP- 63 10.84 +/- 1.26 1.871% * 0.0989% (0.73 1.0 0.02 0.02) = 0.002% HE2 LYS+ 33 - HN ASP- 63 10.90 +/- 2.53 2.348% * 0.0276% (0.20 1.0 0.02 0.02) = 0.001% HE3 LYS+ 58 - HN ASP- 63 11.59 +/- 2.26 2.275% * 0.0276% (0.20 1.0 0.02 0.02) = 0.001% HD3 ARG+ 74 - HN ASP- 63 18.03 +/- 2.29 0.506% * 0.0915% (0.68 1.0 0.02 0.02) = 0.001% HD3 LYS+ 33 - HN ASP- 63 11.89 +/- 2.35 1.555% * 0.0276% (0.20 1.0 0.02 0.02) = 0.001% HB2 ASP- 54 - HN ASP- 63 19.03 +/- 2.05 0.332% * 0.0642% (0.48 1.0 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.01 A, kept. Peak 312 (4.70, 7.27, 123.17 ppm): 5 chemical-shift based assignments, quality = 0.728, support = 4.4, residual support = 25.2: O HA ASP- 63 - HN ASP- 63 2.85 +/- 0.08 94.189% * 99.7501% (0.73 10.0 4.40 25.22) = 99.997% kept HA SER 27 - HN ASP- 63 9.00 +/- 0.65 3.165% * 0.0490% (0.36 1.0 0.02 0.02) = 0.002% HA ASP- 52 - HN ASP- 63 14.33 +/- 0.93 0.780% * 0.0806% (0.59 1.0 0.02 0.02) = 0.001% HA MET 18 - HN ASP- 63 20.59 +/- 3.54 1.567% * 0.0251% (0.18 1.0 0.02 0.02) = 0.000% HA ASN 88 - HN ASP- 63 21.57 +/- 3.39 0.300% * 0.0952% (0.70 1.0 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 313 (1.05, 7.27, 123.17 ppm): 4 chemical-shift based assignments, quality = 0.637, support = 1.88, residual support = 6.38: QD2 LEU 71 - HN ASP- 63 4.99 +/- 1.50 63.285% * 83.7048% (0.64 1.97 6.75) = 94.506% kept HB3 LEU 50 - HN ASP- 63 8.61 +/- 1.05 19.223% * 15.7803% (0.64 0.37 0.02) = 5.412% kept QB ALA 81 - HN ASP- 63 11.36 +/- 2.16 9.597% * 0.3339% (0.25 0.02 0.02) = 0.057% QG2 THR 10 - HN ASP- 63 12.33 +/- 1.83 7.896% * 0.1809% (0.14 0.02 0.02) = 0.025% Distance limit 3.85 A violated in 7 structures by 1.08 A, kept. Peak 314 (4.49, 7.27, 123.17 ppm): 8 chemical-shift based assignments, quality = 0.728, support = 3.42, residual support = 23.3: O HA THR 62 - HN ASP- 63 3.22 +/- 0.17 92.036% * 99.5481% (0.73 10.0 3.42 23.26) = 99.995% kept HA MET 96 - HN ASP- 63 23.53 +/- 7.76 3.178% * 0.0569% (0.42 1.0 0.02 0.02) = 0.002% HA ASP- 44 - HN ASP- 63 13.62 +/- 1.98 1.827% * 0.0569% (0.42 1.0 0.02 0.02) = 0.001% HA ASP- 90 - HN ASP- 63 20.93 +/- 4.63 0.584% * 0.0927% (0.68 1.0 0.02 0.02) = 0.001% HA ASP- 93 - HN ASP- 63 21.98 +/- 6.82 0.962% * 0.0450% (0.33 1.0 0.02 0.02) = 0.000% HA ALA 13 - HN ASP- 63 20.98 +/- 2.47 0.392% * 0.0927% (0.68 1.0 0.02 0.02) = 0.000% HA THR 14 - HN ASP- 63 22.42 +/- 3.10 0.442% * 0.0768% (0.56 1.0 0.02 0.02) = 0.000% HB THR 11 - HN ASP- 63 19.02 +/- 2.67 0.578% * 0.0310% (0.23 1.0 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 315 (0.51, 7.27, 123.17 ppm): 1 chemical-shift based assignment, quality = 0.695, support = 3.98, residual support = 5.49: QD1 LEU 28 - HN ASP- 63 2.64 +/- 1.05 100.000% *100.0000% (0.70 3.98 5.49) = 100.000% kept Distance limit 4.09 A violated in 0 structures by 0.07 A, kept. Peak 316 (0.82, 7.27, 123.17 ppm): 8 chemical-shift based assignments, quality = 0.497, support = 2.39, residual support = 3.36: QD2 LEU 61 - HN ASP- 63 4.72 +/- 0.75 28.534% * 51.2817% (0.73 1.85 0.91) = 47.451% kept QD2 LEU 28 - HN ASP- 63 3.97 +/- 1.22 43.096% * 33.1633% (0.28 3.16 5.49) = 46.346% kept HG LEU 71 - HN ASP- 63 6.53 +/- 1.41 15.594% * 11.0389% (0.39 0.75 6.75) = 5.582% kept QG2 ILE 79 - HN ASP- 63 10.40 +/- 2.23 4.541% * 3.9682% (0.28 0.38 0.02) = 0.584% kept QG2 VAL 84 - HN ASP- 63 12.32 +/- 2.23 2.186% * 0.1909% (0.25 0.02 0.02) = 0.014% QG2 VAL 39 - HN ASP- 63 12.30 +/- 2.89 3.001% * 0.0980% (0.13 0.02 0.02) = 0.010% QD2 LEU 7 - HN ASP- 63 12.89 +/- 1.11 1.594% * 0.1727% (0.23 0.02 0.02) = 0.009% QG2 ILE 9 - HN ASP- 63 14.87 +/- 2.63 1.454% * 0.0863% (0.11 0.02 0.02) = 0.004% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 317 (4.28, 7.27, 123.17 ppm): 7 chemical-shift based assignments, quality = 0.679, support = 2.95, residual support = 21.6: HB THR 62 - HN ASP- 63 4.45 +/- 0.19 64.593% * 66.2146% (0.70 3.11 23.26) = 92.673% kept HA LEU 35 - HN ASP- 63 10.91 +/- 2.54 10.362% * 17.1512% (0.61 0.91 0.02) = 3.851% kept HB2 SER 27 - HN ASP- 63 9.02 +/- 0.80 8.673% * 11.0697% (0.42 0.87 0.02) = 2.080% kept HA LEU 71 - HN ASP- 63 8.49 +/- 1.61 13.600% * 4.6860% (0.20 0.75 6.75) = 1.381% kept HA LYS+ 109 - HN ASP- 63 38.42 +/-13.31 0.823% * 0.3754% (0.61 0.02 0.02) = 0.007% HA THR 111 - HN ASP- 63 43.25 +/-14.80 0.631% * 0.4337% (0.71 0.02 0.02) = 0.006% HA VAL 82 - HN ASP- 63 16.86 +/- 1.80 1.318% * 0.0693% (0.11 0.02 0.02) = 0.002% Distance limit 4.40 A violated in 0 structures by 0.07 A, kept. Peak 318 (1.29, 7.27, 123.17 ppm): 10 chemical-shift based assignments, quality = 0.672, support = 0.172, residual support = 0.02: HB3 LEU 31 - HN ASP- 63 9.07 +/- 1.07 22.702% * 61.5514% (0.70 0.21 0.02) = 81.705% kept HG12 ILE 48 - HN ASP- 63 9.11 +/- 2.97 26.591% * 5.4890% (0.64 0.02 0.02) = 8.535% kept QG2 THR 10 - HN ASP- 63 12.33 +/- 1.83 8.222% * 5.0129% (0.58 0.02 0.02) = 2.410% kept HG13 ILE 79 - HN ASP- 63 13.02 +/- 2.25 8.806% * 4.0935% (0.48 0.02 0.02) = 2.108% kept QG LYS+ 92 - HN ASP- 63 20.75 +/- 5.69 3.891% * 5.6750% (0.66 0.02 0.02) = 1.291% kept HG LEU 50 - HN ASP- 63 9.34 +/- 0.57 19.493% * 1.1082% (0.13 0.02 0.02) = 1.263% kept QG LYS+ 21 - HN ASP- 63 17.15 +/- 1.18 3.051% * 6.3138% (0.73 0.02 0.02) = 1.126% kept QG LYS+ 99 - HN ASP- 63 21.51 +/- 6.59 3.768% * 4.0935% (0.48 0.02 0.02) = 0.902% kept HB3 LYS+ 21 - HN ASP- 63 18.82 +/- 1.32 2.322% * 3.0801% (0.36 0.02 0.02) = 0.418% kept QB ALA 116 - HN ASP- 63 46.92 +/-14.16 1.154% * 3.5825% (0.42 0.02 0.02) = 0.242% kept Distance limit 5.50 A violated in 8 structures by 1.41 A, kept. Not enough support, support cutoff is 0.39 Peak unassigned. Peak 319 (1.82, 7.27, 123.17 ppm): 9 chemical-shift based assignments, quality = 0.555, support = 0.572, residual support = 0.127: HG2 LYS+ 32 - HN ASP- 63 6.69 +/- 1.62 18.851% * 43.0768% (0.56 0.76 0.20) = 47.468% kept HG LEU 35 - HN ASP- 63 8.65 +/- 2.48 17.678% * 29.4610% (0.73 0.40 0.02) = 30.444% kept QB LYS+ 32 - HN ASP- 63 5.38 +/- 1.61 34.236% * 5.7453% (0.11 0.50 0.20) = 11.498% kept HB2 LEU 50 - HN ASP- 63 9.30 +/- 1.62 9.072% * 17.9219% (0.48 0.37 0.02) = 9.505% kept HB2 LEU 35 - HN ASP- 63 8.94 +/- 1.99 8.341% * 1.4908% (0.73 0.02 0.02) = 0.727% kept HB3 MET 46 - HN ASP- 63 13.59 +/- 2.00 1.960% * 1.4102% (0.70 0.02 0.02) = 0.162% kept HB3 LYS+ 58 - HN ASP- 63 9.48 +/- 1.21 5.977% * 0.3981% (0.20 0.02 0.02) = 0.139% kept QG2 THR 10 - HN ASP- 63 12.33 +/- 1.83 2.954% * 0.2659% (0.13 0.02 0.02) = 0.046% HB VAL 82 - HN ASP- 63 16.93 +/- 1.74 0.930% * 0.2300% (0.11 0.02 0.02) = 0.013% Distance limit 5.44 A violated in 0 structures by 0.06 A, kept. Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 320 (4.87, 7.27, 123.17 ppm): 5 chemical-shift based assignments, quality = 0.335, support = 0.354, residual support = 0.0634: HA ILE 79 - HN ASP- 63 12.45 +/- 1.68 11.026% * 64.1817% (0.48 0.49 0.02) = 55.291% kept HA GLU- 60 - HN ASP- 63 5.52 +/- 0.65 80.260% * 5.9229% (0.13 0.17 0.14) = 37.140% kept HA THR 10 - HN ASP- 63 17.35 +/- 2.67 3.433% * 22.4467% (0.23 0.36 0.02) = 6.020% kept HA ASP- 83 - HN ASP- 63 17.58 +/- 2.52 2.893% * 4.0587% (0.73 0.02 0.02) = 0.917% kept HA ASP- 54 - HN ASP- 63 18.87 +/- 1.57 2.387% * 3.3901% (0.61 0.02 0.02) = 0.632% kept Distance limit 5.48 A violated in 0 structures by 0.27 A, kept. Not enough support, support cutoff is 0.39 Peak unassigned. Peak 321 (1.58, 7.27, 123.17 ppm): 11 chemical-shift based assignments, quality = 0.575, support = 0.02, residual support = 0.747: HB3 LYS+ 58 - HN ASP- 63 9.48 +/- 1.21 14.403% * 9.4671% (0.56 0.02 0.02) = 15.607% kept QD LYS+ 58 - HN ASP- 63 10.63 +/- 1.49 10.929% * 12.3421% (0.73 0.02 0.02) = 15.440% kept HG2 ARG+ 47 - HN ASP- 63 12.69 +/- 3.78 9.741% * 12.2057% (0.72 0.02 0.02) = 13.609% kept HB2 LEU 57 - HN ASP- 63 11.23 +/- 1.63 9.098% * 11.1676% (0.66 0.02 0.02) = 11.630% kept HB3 GLN 49 - HN ASP- 63 10.01 +/- 1.99 14.245% * 6.0612% (0.36 0.02 0.02) = 9.883% kept QD LYS+ 66 - HN ASP- 63 9.50 +/- 1.00 14.763% * 5.5828% (0.33 0.02 7.72) = 9.434% kept QG2 THR 10 - HN ASP- 63 12.33 +/- 1.83 7.294% * 9.8646% (0.58 0.02 0.02) = 8.235% kept HG3 LYS+ 34 - HN ASP- 63 13.17 +/- 1.48 5.372% * 12.2057% (0.72 0.02 0.02) = 7.504% kept QD LYS+ 69 - HN ASP- 63 11.52 +/- 1.09 8.056% * 6.5514% (0.39 0.02 0.02) = 6.041% kept HB3 LEU 37 - HN ASP- 63 14.15 +/- 2.27 5.436% * 2.7723% (0.16 0.02 0.02) = 1.725% kept QB ARG+ 115 - HN ASP- 63 47.54 +/-15.17 0.662% * 11.7794% (0.70 0.02 0.02) = 0.893% kept Distance limit 5.20 A violated in 16 structures by 1.70 A, eliminated. Peak unassigned. Peak 322 (8.19, 7.27, 123.17 ppm): 9 chemical-shift based assignments, quality = 0.637, support = 3.81, residual support = 19.8: HN GLY 64 - HN ASP- 63 3.42 +/- 0.78 84.253% * 75.0190% (0.64 1.00 3.89 20.31) = 97.493% kept HN LEU 31 - HN ASP- 63 8.19 +/- 0.58 8.145% * 18.9695% (0.66 1.00 0.95 0.02) = 2.383% kept T HN MET 96 - HN ASP- 63 23.28 +/- 7.52 2.522% * 2.5197% (0.42 10.00 0.02 0.02) = 0.098% T HN GLY 108 - HN ASP- 63 35.79 +/-11.69 0.253% * 2.1663% (0.36 10.00 0.02 0.02) = 0.008% HN LYS+ 99 - HN ASP- 63 23.58 +/- 7.42 2.110% * 0.2166% (0.36 1.00 0.02 0.02) = 0.007% HN GLY 86 - HN ASP- 63 19.79 +/- 2.37 0.665% * 0.3861% (0.64 1.00 0.02 0.02) = 0.004% HN GLY 87 - HN ASP- 63 20.06 +/- 2.91 0.651% * 0.3717% (0.61 1.00 0.02 0.02) = 0.004% HN ASP- 93 - HN ASP- 63 22.07 +/- 6.62 1.323% * 0.0991% (0.16 1.00 0.02 0.02) = 0.002% HN ARG+ 115 - HN ASP- 63 52.56 +/-16.53 0.078% * 0.2520% (0.42 1.00 0.02 0.02) = 0.000% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 323 (4.86, 8.65, 123.02 ppm): 4 chemical-shift based assignments, quality = 0.834, support = 4.32, residual support = 20.4: O HA ASP- 83 - HN VAL 84 2.43 +/- 0.07 97.815% * 99.7588% (0.83 10.0 4.32 20.36) = 99.999% kept HA THR 10 - HN VAL 84 10.72 +/- 1.46 1.389% * 0.0513% (0.43 1.0 0.02 0.02) = 0.001% HA ILE 79 - HN VAL 84 12.88 +/- 0.38 0.669% * 0.0881% (0.74 1.0 0.02 0.02) = 0.001% HA ASP- 54 - HN VAL 84 22.60 +/- 1.57 0.127% * 0.1018% (0.85 1.0 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 324 (0.84, 8.65, 123.02 ppm): 11 chemical-shift based assignments, quality = 0.852, support = 4.05, residual support = 36.8: QG2 VAL 84 - HN VAL 84 2.16 +/- 0.66 57.658% * 41.9945% (0.86 3.80 37.02) = 59.370% kept QG1 VAL 84 - HN VAL 84 2.92 +/- 0.58 34.070% * 47.7744% (0.83 4.47 37.02) = 39.910% kept QG2 VAL 39 - HN VAL 84 8.48 +/- 3.45 3.160% * 9.0160% (0.86 0.82 0.02) = 0.698% kept QG2 ILE 9 - HN VAL 84 10.16 +/- 1.97 1.335% * 0.2178% (0.85 0.02 0.02) = 0.007% QD1 ILE 9 - HN VAL 84 10.13 +/- 2.64 1.278% * 0.2024% (0.79 0.02 0.02) = 0.006% QG2 ILE 79 - HN VAL 84 9.87 +/- 0.82 0.717% * 0.2178% (0.85 0.02 0.02) = 0.004% QD2 LEU 37 - HN VAL 84 10.99 +/- 1.84 0.618% * 0.1278% (0.50 0.02 0.02) = 0.002% QD2 LEU 61 - HN VAL 84 11.78 +/- 3.98 0.718% * 0.0447% (0.17 0.02 0.02) = 0.001% QD1 LEU 68 - HN VAL 84 16.89 +/- 1.56 0.133% * 0.1460% (0.57 0.02 0.02) = 0.000% HG LEU 71 - HN VAL 84 19.47 +/- 1.18 0.083% * 0.1958% (0.76 0.02 0.02) = 0.000% QD1 LEU 50 - HN VAL 84 13.76 +/- 1.09 0.232% * 0.0628% (0.25 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 325 (4.95, 8.65, 123.02 ppm): 3 chemical-shift based assignments, quality = 0.826, support = 0.02, residual support = 0.02: HA ILE 48 - HN VAL 84 8.55 +/- 0.48 80.531% * 37.0925% (0.83 0.02 0.02) = 82.059% kept HA GLU- 19 - HN VAL 84 17.15 +/- 2.52 12.388% * 39.1245% (0.88 0.02 0.02) = 13.314% kept HA ASP- 6 - HN VAL 84 20.05 +/- 1.79 7.082% * 23.7830% (0.53 0.02 0.02) = 4.627% kept Distance limit 4.75 A violated in 20 structures by 3.75 A, eliminated. Peak unassigned. Peak 326 (4.17, 8.65, 123.02 ppm): 9 chemical-shift based assignments, quality = 0.859, support = 4.08, residual support = 36.9: O HA VAL 84 - HN VAL 84 2.76 +/- 0.12 80.047% * 94.8557% (0.86 10.0 4.09 37.02) = 99.226% kept HA THR 85 - HN VAL 84 5.20 +/- 0.22 12.660% * 4.6266% (0.25 1.0 3.44 15.81) = 0.765% kept HA GLU- 89 - HN VAL 84 9.73 +/- 1.76 3.261% * 0.0934% (0.85 1.0 0.02 0.02) = 0.004% HB THR 14 - HN VAL 84 11.50 +/- 2.27 1.719% * 0.0959% (0.87 1.0 0.02 0.02) = 0.002% HA LEU 37 - HN VAL 84 11.53 +/- 1.20 1.358% * 0.0934% (0.85 1.0 0.02 0.02) = 0.002% HA GLU- 98 - HN VAL 84 19.80 +/- 5.76 0.636% * 0.0966% (0.88 1.0 0.02 0.02) = 0.001% HA1 GLY 72 - HN VAL 84 19.95 +/- 2.29 0.251% * 0.0149% (0.14 1.0 0.02 0.02) = 0.000% HA LYS+ 118 - HN VAL 84 59.16 +/-15.75 0.025% * 0.0966% (0.88 1.0 0.02 0.02) = 0.000% HA ARG+ 115 - HN VAL 84 51.48 +/-14.94 0.043% * 0.0269% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 327 (5.10, 8.65, 123.02 ppm): 2 chemical-shift based assignments, quality = 0.674, support = 6.05, residual support = 46.4: HA MET 46 - HN VAL 84 2.18 +/- 0.67 94.628% * 99.8066% (0.67 6.06 46.44) = 99.989% kept HA THR 11 - HN VAL 84 7.77 +/- 1.18 5.372% * 0.1934% (0.40 0.02 0.02) = 0.011% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 328 (2.42, 8.65, 123.02 ppm): 3 chemical-shift based assignments, quality = 0.331, support = 4.52, residual support = 20.4: HB3 ASP- 83 - HN VAL 84 4.47 +/- 0.20 97.904% * 98.6823% (0.33 4.52 20.36) = 99.986% kept HG3 MET 26 - HN VAL 84 22.00 +/- 2.66 1.011% * 1.1603% (0.88 0.02 0.02) = 0.012% HB3 ASP- 55 - HN VAL 84 20.43 +/- 1.43 1.085% * 0.1574% (0.12 0.02 0.02) = 0.002% Distance limit 4.60 A violated in 0 structures by 0.04 A, kept. Peak 329 (0.68, 8.65, 123.02 ppm): 8 chemical-shift based assignments, quality = 0.569, support = 3.82, residual support = 9.38: QG1 VAL 82 - HN VAL 84 3.55 +/- 0.41 74.949% * 97.5051% (0.57 3.83 9.41) = 99.672% kept QD1 ILE 48 - HN VAL 84 6.36 +/- 0.76 15.514% * 1.4394% (0.14 0.24 0.02) = 0.305% kept QD1 LEU 57 - HN VAL 84 10.82 +/- 1.09 3.484% * 0.1751% (0.20 0.02 0.02) = 0.008% QD1 ILE 79 - HN VAL 84 11.75 +/- 1.12 2.541% * 0.1751% (0.20 0.02 0.02) = 0.006% QD1 LEU 31 - HN VAL 84 13.76 +/- 1.28 1.467% * 0.1962% (0.22 0.02 0.02) = 0.004% QG2 VAL 73 - HN VAL 84 16.66 +/- 2.93 0.968% * 0.1962% (0.22 0.02 0.02) = 0.003% QG2 VAL 4 - HN VAL 84 20.02 +/- 2.22 0.512% * 0.1751% (0.20 0.02 0.02) = 0.001% QG1 VAL 4 - HN VAL 84 19.69 +/- 1.74 0.565% * 0.1378% (0.15 0.02 0.02) = 0.001% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 330 (2.26, 8.65, 123.02 ppm): 5 chemical-shift based assignments, quality = 0.864, support = 4.18, residual support = 37.2: O HB VAL 84 - HN VAL 84 3.08 +/- 0.52 72.396% * 93.1445% (0.88 10.0 4.13 37.02) = 97.637% kept HG2 MET 46 - HN VAL 84 4.88 +/- 0.94 24.683% * 6.6002% (0.20 1.0 6.35 46.44) = 2.359% kept HB2 GLN 49 - HN VAL 84 10.90 +/- 0.88 1.895% * 0.0925% (0.87 1.0 0.02 0.02) = 0.003% HB3 TYR 22 - HN VAL 84 17.63 +/- 1.54 0.506% * 0.0915% (0.86 1.0 0.02 0.02) = 0.001% HG2 GLU- 19 - HN VAL 84 18.04 +/- 2.98 0.520% * 0.0713% (0.67 1.0 0.02 0.02) = 0.001% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 331 (1.00, 8.65, 123.02 ppm): 6 chemical-shift based assignments, quality = 0.598, support = 0.666, residual support = 0.639: QG2 THR 41 - HN VAL 84 6.92 +/- 3.04 37.092% * 35.0206% (0.46 0.75 1.15) = 47.944% kept QG1 VAL 43 - HN VAL 84 6.76 +/- 0.67 21.854% * 50.3428% (0.87 0.57 0.17) = 40.606% kept QG2 VAL 43 - HN VAL 84 6.92 +/- 0.97 27.581% * 10.6022% (0.15 0.68 0.17) = 10.793% kept QG2 THR 106 - HN VAL 84 25.40 +/-10.06 5.779% * 1.4213% (0.71 0.02 0.02) = 0.303% kept QG1 VAL 38 - HN VAL 84 12.76 +/- 1.04 3.245% * 1.6791% (0.83 0.02 0.02) = 0.201% kept QG2 THR 62 - HN VAL 84 12.30 +/- 3.00 4.449% * 0.9339% (0.46 0.02 0.02) = 0.153% kept Distance limit 5.28 A violated in 0 structures by 0.17 A, kept. Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 332 (2.84, 8.65, 123.02 ppm): 2 chemical-shift based assignments, quality = 0.196, support = 4.53, residual support = 20.3: HB2 ASP- 83 - HN VAL 84 4.34 +/- 0.15 69.321% * 99.5617% (0.20 4.54 20.36) = 99.806% kept HB3 ASN 12 - HN VAL 84 6.76 +/- 1.71 30.679% * 0.4383% (0.20 0.02 2.29) = 0.194% kept Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 333 (8.65, 8.65, 123.02 ppm): 1 diagonal assignment: HN VAL 84 - HN VAL 84 (0.74) kept Peak 334 (3.88, 8.65, 123.02 ppm): 10 chemical-shift based assignments, quality = 0.824, support = 3.79, residual support = 20.7: HB3 SER 45 - HN VAL 84 5.36 +/- 0.53 58.628% * 89.8459% (0.83 3.87 21.18) = 97.518% kept HB THR 41 - HN VAL 84 9.53 +/- 2.91 16.969% * 7.4196% (0.46 0.57 1.15) = 2.331% kept HA VAL 39 - HN VAL 84 12.22 +/- 2.83 6.834% * 0.2978% (0.53 0.02 0.02) = 0.038% HA LYS+ 33 - HN VAL 84 12.82 +/- 1.28 4.813% * 0.4101% (0.74 0.02 0.02) = 0.037% HA VAL 38 - HN VAL 84 14.00 +/- 1.13 3.586% * 0.3753% (0.67 0.02 0.02) = 0.025% QB SER 95 - HN VAL 84 16.76 +/- 3.98 4.321% * 0.2583% (0.46 0.02 0.02) = 0.021% HA1 GLY 108 - HN VAL 84 33.50 +/-12.18 1.576% * 0.3932% (0.71 0.02 0.02) = 0.011% HA LEU 68 - HN VAL 84 19.92 +/- 1.08 1.251% * 0.4645% (0.83 0.02 0.02) = 0.011% HB3 SER 67 - HN VAL 84 22.46 +/- 1.65 0.913% * 0.4259% (0.76 0.02 0.02) = 0.007% HB3 SER 27 - HN VAL 84 20.81 +/- 1.61 1.109% * 0.1093% (0.20 0.02 0.02) = 0.002% Distance limit 5.13 A violated in 1 structures by 0.30 A, kept. Peak 335 (9.06, 8.65, 123.02 ppm): 1 chemical-shift based assignment, quality = 0.834, support = 5.82, residual support = 41.1: HN ARG+ 47 - HN VAL 84 3.81 +/- 0.48 100.000% *100.0000% (0.83 5.82 41.08) = 100.000% kept Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 336 (4.06, 8.65, 123.02 ppm): 5 chemical-shift based assignments, quality = 0.675, support = 3.53, residual support = 21.0: HB2 SER 45 - HN VAL 84 4.01 +/- 0.52 91.753% * 84.2551% (0.67 3.56 21.18) = 99.127% kept HA1 GLY 40 - HN VAL 84 11.67 +/- 1.02 4.559% * 14.5823% (0.81 0.51 0.02) = 0.852% kept HB THR 106 - HN VAL 84 29.61 +/-11.18 1.713% * 0.6072% (0.86 0.02 0.02) = 0.013% HD2 PRO 23 - HN VAL 84 18.35 +/- 1.93 1.466% * 0.2777% (0.40 0.02 0.02) = 0.005% HA1 GLY 25 - HN VAL 84 24.18 +/- 1.66 0.509% * 0.2777% (0.40 0.02 0.02) = 0.002% Distance limit 5.01 A violated in 0 structures by 0.01 A, kept. Peak 337 (1.23, 8.65, 123.02 ppm): 3 chemical-shift based assignments, quality = 0.879, support = 3.15, residual support = 15.8: QG2 THR 85 - HN VAL 84 4.23 +/- 0.53 84.016% * 99.3300% (0.88 3.15 15.81) = 99.933% kept QG2 THR 10 - HN VAL 84 8.86 +/- 0.85 10.503% * 0.3864% (0.54 0.02 0.02) = 0.049% HB3 LEU 61 - HN VAL 84 13.71 +/- 4.77 5.481% * 0.2836% (0.40 0.02 0.02) = 0.019% Distance limit 5.25 A violated in 0 structures by 0.03 A, kept. Peak 338 (8.57, 8.56, 123.00 ppm): 1 diagonal assignment: HN GLU- 94 - HN GLU- 94 (0.88) kept Peak 339 (4.51, 8.56, 123.00 ppm): 11 chemical-shift based assignments, quality = 0.767, support = 4.13, residual support = 12.6: O HA ASP- 93 - HN GLU- 94 2.31 +/- 0.05 79.461% * 97.3229% (0.77 10.0 4.13 12.61) = 99.865% kept HA MET 96 - HN GLU- 94 6.76 +/- 1.05 4.577% * 2.1535% (0.68 1.0 0.50 0.02) = 0.127% kept HA THR 41 - HN GLU- 94 21.28 +/- 7.14 10.131% * 0.0280% (0.22 1.0 0.02 0.02) = 0.004% HA PHE 91 - HN GLU- 94 8.03 +/- 0.66 2.031% * 0.0503% (0.40 1.0 0.02 0.02) = 0.001% HA LYS+ 20 - HN GLU- 94 21.57 +/- 7.97 1.416% * 0.0590% (0.47 1.0 0.02 0.02) = 0.001% HB THR 11 - HN GLU- 94 16.80 +/- 3.89 0.407% * 0.1083% (0.85 1.0 0.02 0.02) = 0.001% HA ASP- 90 - HN GLU- 94 11.22 +/- 0.59 0.710% * 0.0421% (0.33 1.0 0.02 0.02) = 0.000% HA THR 14 - HN GLU- 94 16.55 +/- 4.17 0.452% * 0.0635% (0.50 1.0 0.02 0.02) = 0.000% HA SER 45 - HN GLU- 94 18.09 +/- 4.13 0.477% * 0.0546% (0.43 1.0 0.02 0.02) = 0.000% HA PRO 23 - HN GLU- 94 27.09 +/- 6.49 0.097% * 0.0898% (0.71 1.0 0.02 0.02) = 0.000% HA THR 62 - HN GLU- 94 21.88 +/- 7.11 0.240% * 0.0280% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 342 (4.24, 8.56, 123.00 ppm): 10 chemical-shift based assignments, quality = 0.738, support = 3.61, residual support = 9.8: O HA GLU- 94 - HN GLU- 94 2.73 +/- 0.22 87.549% * 97.4263% (0.74 10.0 3.62 9.82) = 99.794% kept HA LYS+ 92 - HN GLU- 94 5.99 +/- 0.29 8.793% * 1.9814% (0.25 1.0 1.22 0.02) = 0.204% kept HA GLU- 101 - HN GLU- 94 16.69 +/- 2.08 0.493% * 0.1166% (0.88 1.0 0.02 0.02) = 0.001% HA LYS+ 99 - HN GLU- 94 12.19 +/- 2.00 1.601% * 0.0324% (0.25 1.0 0.02 0.02) = 0.001% HB THR 85 - HN GLU- 94 18.26 +/- 4.06 0.662% * 0.0707% (0.54 1.0 0.02 0.02) = 0.001% HA LEU 71 - HN GLU- 94 24.80 +/- 6.88 0.550% * 0.0523% (0.40 1.0 0.02 0.02) = 0.000% HA MET 26 - HN GLU- 94 28.93 +/- 6.41 0.120% * 0.0974% (0.74 1.0 0.02 0.02) = 0.000% HA GLU- 3 - HN GLU- 94 30.56 +/- 6.58 0.112% * 0.1012% (0.77 1.0 0.02 0.02) = 0.000% HB THR 2 - HN GLU- 94 31.94 +/- 7.23 0.103% * 0.0324% (0.25 1.0 0.02 0.02) = 0.000% HA ALA 116 - HN GLU- 94 53.43 +/- 9.88 0.017% * 0.0891% (0.68 1.0 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 346 (8.41, 8.56, 123.00 ppm): 5 chemical-shift based assignments, quality = 0.608, support = 5.56, residual support = 12.1: HN SER 95 - HN GLU- 94 2.90 +/- 0.48 93.804% * 98.6014% (0.61 5.56 12.09) = 99.975% kept HN GLU- 98 - HN GLU- 94 9.76 +/- 1.47 4.058% * 0.4477% (0.77 0.02 0.02) = 0.020% HN ALA 13 - HN GLU- 94 16.13 +/- 2.52 0.969% * 0.3339% (0.57 0.02 0.02) = 0.003% HN LEU 50 - HN GLU- 94 19.38 +/- 5.62 1.078% * 0.1287% (0.22 0.02 0.02) = 0.002% HN ARG+ 110 - HN GLU- 94 36.49 +/- 6.66 0.091% * 0.4883% (0.84 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 347 (1.90, 8.56, 123.00 ppm): 9 chemical-shift based assignments, quality = 0.676, support = 3.62, residual support = 9.82: O QB GLU- 94 - HN GLU- 94 2.53 +/- 0.28 76.139% * 99.4325% (0.68 10.0 3.62 9.82) = 99.991% kept HB3 GLU- 19 - HN GLU- 94 21.78 +/- 9.60 17.295% * 0.0201% (0.14 1.0 0.02 0.02) = 0.005% QB GLU- 98 - HN GLU- 94 9.35 +/- 2.04 2.853% * 0.0362% (0.25 1.0 0.02 0.02) = 0.001% QB GLU- 89 - HN GLU- 94 11.02 +/- 1.85 1.576% * 0.0633% (0.43 1.0 0.02 0.02) = 0.001% HB VAL 39 - HN GLU- 94 19.91 +/- 7.17 0.765% * 0.0535% (0.36 1.0 0.02 0.02) = 0.001% HB3 GLN 56 - HN GLU- 94 22.20 +/- 6.71 0.598% * 0.0685% (0.47 1.0 0.02 0.02) = 0.001% QB GLU- 101 - HN GLU- 94 15.83 +/- 1.96 0.405% * 0.0842% (0.57 1.0 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN GLU- 94 22.80 +/- 5.59 0.172% * 0.1290% (0.88 1.0 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN GLU- 94 27.20 +/- 7.04 0.197% * 0.1129% (0.77 1.0 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 348 (2.18, 7.78, 122.88 ppm): 12 chemical-shift based assignments, quality = 0.485, support = 7.21, residual support = 154.4: O HB2 GLU- 36 - HN GLU- 36 2.78 +/- 0.44 50.508% * 88.5801% (0.51 10.0 7.25 154.43) = 91.644% kept HG3 GLU- 36 - HN GLU- 36 3.13 +/- 0.74 38.914% * 10.4626% (0.18 1.0 6.80 154.43) = 8.340% kept HB ILE 48 - HN GLU- 36 6.41 +/- 2.24 6.599% * 0.0626% (0.36 1.0 0.02 0.02) = 0.008% HB2 MET 26 - HN GLU- 36 12.59 +/- 1.54 0.700% * 0.0960% (0.56 1.0 0.02 0.02) = 0.001% HG LEU 68 - HN GLU- 36 12.49 +/- 1.94 0.680% * 0.0960% (0.56 1.0 0.02 0.02) = 0.001% HG3 GLU- 19 - HN GLU- 36 15.98 +/- 2.38 0.606% * 0.1046% (0.61 1.0 0.02 0.02) = 0.001% QG GLU- 89 - HN GLU- 36 13.21 +/- 2.14 0.645% * 0.0960% (0.56 1.0 0.02 0.02) = 0.001% HB2 LEU 68 - HN GLU- 36 13.31 +/- 1.35 0.537% * 0.1046% (0.61 1.0 0.02 0.02) = 0.001% QG GLU- 98 - HN GLU- 36 20.43 +/- 6.10 0.246% * 0.1106% (0.64 1.0 0.02 0.02) = 0.001% QG GLU- 101 - HN GLU- 36 22.14 +/- 6.47 0.192% * 0.1096% (0.63 1.0 0.02 0.02) = 0.000% HG3 GLU- 3 - HN GLU- 36 18.54 +/- 1.89 0.192% * 0.0886% (0.51 1.0 0.02 0.02) = 0.000% HG2 GLU- 3 - HN GLU- 36 18.59 +/- 1.77 0.181% * 0.0886% (0.51 1.0 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 349 (1.78, 7.78, 122.88 ppm): 9 chemical-shift based assignments, quality = 0.216, support = 0.851, residual support = 0.775: QG2 THR 10 - HN GLU- 36 8.22 +/- 3.01 27.230% * 71.0583% (0.17 0.98 0.89) = 86.756% kept HB2 LEU 61 - HN GLU- 36 8.72 +/- 3.03 25.717% * 5.4858% (0.63 0.02 0.02) = 6.325% kept HD2 LYS+ 20 - HN GLU- 36 9.69 +/- 2.13 11.926% * 5.5470% (0.63 0.02 0.02) = 2.966% kept QD1 LEU 71 - HN GLU- 36 10.63 +/- 2.23 15.449% * 1.9090% (0.22 0.02 0.02) = 1.322% kept HB3 LYS+ 58 - HN GLU- 36 13.86 +/- 1.81 7.606% * 2.7493% (0.31 0.02 0.02) = 0.938% kept HB3 LYS+ 66 - HN GLU- 36 16.24 +/- 1.37 2.733% * 5.4858% (0.63 0.02 0.02) = 0.672% kept QB GLU- 3 - HN GLU- 36 16.29 +/- 0.98 2.725% * 4.4814% (0.51 0.02 0.02) = 0.548% kept QB ARG+ 78 - HN GLU- 36 12.73 +/- 2.03 5.151% * 1.5561% (0.18 0.02 0.02) = 0.359% kept QB LYS+ 109 - HN GLU- 36 32.64 +/-12.17 1.463% * 1.7274% (0.20 0.02 0.02) = 0.113% kept Distance limit 3.77 A violated in 8 structures by 1.86 A, kept. Peak 350 (1.97, 7.78, 122.88 ppm): 7 chemical-shift based assignments, quality = 0.607, support = 7.22, residual support = 148.7: O HB3 GLU- 36 - HN GLU- 36 3.35 +/- 0.38 67.758% * 85.6116% (0.61 10.0 7.39 154.43) = 96.198% kept HB2 LYS+ 33 - HN GLU- 36 5.60 +/- 0.38 16.146% * 14.1400% (0.64 1.0 3.13 3.75) = 3.786% kept HB2 MET 46 - HN GLU- 36 7.37 +/- 1.44 10.103% * 0.0622% (0.44 1.0 0.02 0.02) = 0.010% HG3 PRO 23 - HN GLU- 36 10.44 +/- 1.08 2.830% * 0.0856% (0.61 1.0 0.02 0.02) = 0.004% HB3 MET 26 - HN GLU- 36 13.34 +/- 2.20 1.741% * 0.0226% (0.16 1.0 0.02 0.02) = 0.001% HG2 PRO 17 - HN GLU- 36 17.72 +/- 3.18 0.575% * 0.0622% (0.44 1.0 0.02 0.02) = 0.001% HB2 GLU- 19 - HN GLU- 36 15.15 +/- 2.51 0.847% * 0.0158% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 351 (7.77, 7.78, 122.88 ppm): 1 diagonal assignment: HN GLU- 36 - HN GLU- 36 (0.63) kept Peak 352 (3.93, 7.78, 122.88 ppm): 7 chemical-shift based assignments, quality = 0.44, support = 7.6, residual support = 154.4: O HA GLU- 36 - HN GLU- 36 2.75 +/- 0.09 90.280% * 99.4716% (0.44 10.0 7.60 154.43) = 99.992% kept HD3 PRO 23 - HN GLU- 36 9.58 +/- 1.00 2.443% * 0.1107% (0.49 1.0 0.02 0.02) = 0.003% QA GLY 86 - HN GLU- 36 14.32 +/- 1.83 0.967% * 0.1419% (0.63 1.0 0.02 0.02) = 0.002% HB3 SER 27 - HN GLU- 36 11.41 +/- 1.53 2.385% * 0.0447% (0.20 1.0 0.02 0.02) = 0.001% QA GLY 87 - HN GLU- 36 13.97 +/- 2.06 0.930% * 0.0937% (0.41 1.0 0.02 0.02) = 0.001% HA LEU 28 - HN GLU- 36 9.34 +/- 0.95 2.597% * 0.0322% (0.14 1.0 0.02 0.02) = 0.001% HA2 GLY 76 - HN GLU- 36 17.45 +/- 1.79 0.398% * 0.1052% (0.46 1.0 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 353 (2.76, 7.78, 122.88 ppm): 4 chemical-shift based assignments, quality = 0.64, support = 7.71, residual support = 154.4: HG2 GLU- 36 - HN GLU- 36 2.38 +/- 0.59 97.320% * 99.6123% (0.64 7.71 154.43) = 99.996% kept QB ASN 88 - HN GLU- 36 13.34 +/- 2.45 1.462% * 0.1360% (0.34 0.02 0.02) = 0.002% HB2 TYR 5 - HN GLU- 36 13.49 +/- 0.97 0.818% * 0.1258% (0.31 0.02 0.02) = 0.001% HB2 ASP- 6 - HN GLU- 36 16.86 +/- 1.67 0.400% * 0.1258% (0.31 0.02 0.02) = 0.001% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 354 (4.27, 7.78, 122.88 ppm): 8 chemical-shift based assignments, quality = 0.639, support = 7.98, residual support = 85.8: O HA LEU 35 - HN GLU- 36 3.54 +/- 0.11 84.837% * 99.6483% (0.64 10.0 7.98 85.81) = 99.989% kept HB THR 62 - HN GLU- 36 10.01 +/- 2.36 6.379% * 0.0979% (0.63 1.0 0.02 0.02) = 0.007% HB2 SER 27 - HN GLU- 36 12.10 +/- 1.63 3.976% * 0.0278% (0.18 1.0 0.02 0.02) = 0.001% HA LEU 71 - HN GLU- 36 14.80 +/- 1.92 1.498% * 0.0565% (0.36 1.0 0.02 0.02) = 0.001% HA MET 26 - HN GLU- 36 14.58 +/- 2.03 1.554% * 0.0222% (0.14 1.0 0.02 0.02) = 0.000% HA THR 111 - HN GLU- 36 42.13 +/-14.60 0.344% * 0.0725% (0.46 1.0 0.02 0.02) = 0.000% HA LYS+ 109 - HN GLU- 36 37.23 +/-13.39 0.447% * 0.0525% (0.34 1.0 0.02 0.02) = 0.000% HA GLU- 94 - HN GLU- 36 20.93 +/- 5.96 0.966% * 0.0222% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 355 (0.98, 7.78, 122.88 ppm): 4 chemical-shift based assignments, quality = 0.546, support = 3.99, residual support = 37.0: QG2 VAL 43 - HN GLU- 36 4.18 +/- 0.73 38.036% * 42.7628% (0.57 4.21 35.09) = 61.718% kept QG2 THR 41 - HN GLU- 36 5.88 +/- 1.27 15.802% * 46.4912% (0.62 4.25 43.17) = 27.876% kept QG1 VAL 43 - HN GLU- 36 5.13 +/- 1.68 29.380% * 7.4549% (0.20 2.13 35.09) = 8.311% kept QG1 VAL 38 - HN GLU- 36 5.91 +/- 0.71 16.782% * 3.2910% (0.14 1.31 16.61) = 2.096% kept Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 356 (8.06, 7.78, 122.88 ppm): 7 chemical-shift based assignments, quality = 0.63, support = 11.0, residual support = 84.3: T HN LEU 35 - HN GLU- 36 2.59 +/- 0.24 90.570% * 75.8216% (0.64 10.00 11.11 85.81) = 98.208% kept T HN ASP- 44 - HN GLU- 36 7.05 +/- 0.93 5.606% * 21.1281% (0.18 10.00 2.96 3.90) = 1.694% kept HN ASP- 30 - HN GLU- 36 9.07 +/- 0.83 2.402% * 2.8341% (0.39 1.00 1.23 0.02) = 0.097% HN PHE 91 - HN GLU- 36 16.47 +/- 3.50 0.613% * 0.0745% (0.63 1.00 0.02 0.02) = 0.001% HN LYS+ 92 - HN GLU- 36 18.55 +/- 4.44 0.450% * 0.0461% (0.39 1.00 0.02 0.02) = 0.000% HN VAL 114 - HN GLU- 36 49.16 +/-15.74 0.104% * 0.0745% (0.63 1.00 0.02 0.02) = 0.000% HN ASP- 54 - HN GLU- 36 18.66 +/- 1.21 0.256% * 0.0211% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 357 (4.12, 7.78, 122.88 ppm): 6 chemical-shift based assignments, quality = 0.64, support = 4.39, residual support = 10.5: HA LYS+ 34 - HN GLU- 36 4.13 +/- 0.45 92.536% * 99.0011% (0.64 4.39 10.52) = 99.986% kept HA1 GLY 72 - HN GLU- 36 14.67 +/- 2.34 3.689% * 0.1692% (0.24 0.02 0.02) = 0.007% HA THR 106 - HN GLU- 36 31.44 +/-11.18 1.648% * 0.1692% (0.24 0.02 0.02) = 0.003% HA LYS+ 119 - HN GLU- 36 63.30 +/-18.01 0.419% * 0.3910% (0.56 0.02 0.02) = 0.002% HA ARG+ 115 - HN GLU- 36 52.52 +/-16.88 1.362% * 0.1004% (0.14 0.02 0.02) = 0.001% HA LYS+ 120 - HN GLU- 36 65.97 +/-18.24 0.346% * 0.1692% (0.24 0.02 0.02) = 0.001% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 358 (1.34, 7.78, 122.88 ppm): 11 chemical-shift based assignments, quality = 0.515, support = 7.68, residual support = 82.4: HB3 LEU 35 - HN GLU- 36 3.38 +/- 0.61 60.670% * 86.2575% (0.51 7.96 85.81) = 95.998% kept QG2 THR 10 - HN GLU- 36 8.22 +/- 3.01 17.733% * 12.0913% (0.58 0.98 0.89) = 3.933% kept HB2 LYS+ 20 - HN GLU- 36 9.63 +/- 2.13 4.990% * 0.2707% (0.64 0.02 0.02) = 0.025% HB3 LEU 28 - HN GLU- 36 10.98 +/- 1.04 2.493% * 0.2707% (0.64 0.02 0.02) = 0.012% HG2 LYS+ 20 - HN GLU- 36 8.57 +/- 2.10 5.677% * 0.1016% (0.24 0.02 0.02) = 0.011% HG3 ARG+ 47 - HN GLU- 36 11.13 +/- 1.03 2.073% * 0.2261% (0.53 0.02 0.02) = 0.009% HB3 LEU 7 - HN GLU- 36 12.05 +/- 2.13 1.808% * 0.1642% (0.39 0.02 0.02) = 0.005% HG LEU 28 - HN GLU- 36 10.48 +/- 1.24 3.133% * 0.0536% (0.13 0.02 0.02) = 0.003% HG3 LYS+ 58 - HN GLU- 36 14.51 +/- 1.39 0.965% * 0.1214% (0.29 0.02 0.02) = 0.002% QG LYS+ 109 - HN GLU- 36 32.83 +/-12.26 0.408% * 0.2261% (0.53 0.02 0.02) = 0.002% QG LYS+ 120 - HN GLU- 36 60.34 +/-16.14 0.051% * 0.2168% (0.51 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 359 (7.33, 7.78, 122.88 ppm): 5 chemical-shift based assignments, quality = 0.592, support = 7.53, residual support = 23.8: HN VAL 38 - HN GLU- 36 3.95 +/- 0.39 63.573% * 53.0738% (0.57 7.98 16.61) = 72.910% kept HN THR 41 - HN GLU- 36 5.93 +/- 0.91 26.817% * 46.7256% (0.64 6.31 43.17) = 27.077% kept HD22 ASN 12 - HN GLU- 36 12.66 +/- 2.99 6.667% * 0.0610% (0.26 0.02 0.02) = 0.009% HN THR 14 - HN GLU- 36 14.70 +/- 2.33 1.460% * 0.0840% (0.36 0.02 0.02) = 0.003% QE PHE 16 - HN GLU- 36 14.47 +/- 2.12 1.483% * 0.0557% (0.24 0.02 0.02) = 0.002% Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 360 (7.63, 7.78, 122.88 ppm): 4 chemical-shift based assignments, quality = 0.524, support = 0.02, residual support = 0.02: HD21 ASN 88 - HN GLU- 36 14.40 +/- 2.77 34.453% * 38.5542% (0.56 0.02 0.02) = 49.547% kept HN PHE 16 - HN GLU- 36 16.86 +/- 2.47 21.546% * 44.3478% (0.64 0.02 0.02) = 35.641% kept HN TYR 77 - HN GLU- 36 15.49 +/- 1.60 26.136% * 11.0828% (0.16 0.02 0.02) = 10.805% kept HN ASP- 75 - HN GLU- 36 17.82 +/- 1.54 17.865% * 6.0152% (0.09 0.02 0.02) = 4.008% kept Distance limit 4.54 A violated in 20 structures by 7.53 A, eliminated. Peak unassigned. Peak 361 (0.73, 7.78, 122.88 ppm): 8 chemical-shift based assignments, quality = 0.462, support = 7.93, residual support = 85.1: QD2 LEU 35 - HN GLU- 36 3.91 +/- 0.94 38.182% * 96.6277% (0.46 7.99 85.81) = 99.116% kept QD1 LEU 61 - HN GLU- 36 8.29 +/- 2.40 9.556% * 2.3972% (0.13 0.73 0.02) = 0.615% kept QG2 ILE 48 - HN GLU- 36 4.47 +/- 2.14 33.197% * 0.2154% (0.41 0.02 0.02) = 0.192% kept QD1 ILE 79 - HN GLU- 36 8.29 +/- 2.09 8.177% * 0.1493% (0.29 0.02 0.02) = 0.033% QD1 LEU 57 - HN GLU- 36 10.30 +/- 1.87 6.154% * 0.1493% (0.29 0.02 0.02) = 0.025% QG2 VAL 73 - HN GLU- 36 11.35 +/- 2.70 2.417% * 0.1369% (0.26 0.02 0.02) = 0.009% QG1 VAL 4 - HN GLU- 36 12.66 +/- 1.34 1.288% * 0.1751% (0.34 0.02 0.02) = 0.006% QG2 VAL 4 - HN GLU- 36 13.37 +/- 1.02 1.029% * 0.1493% (0.29 0.02 0.02) = 0.004% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 362 (1.57, 7.78, 122.88 ppm): 13 chemical-shift based assignments, quality = 0.603, support = 2.43, residual support = 8.51: HG3 LYS+ 34 - HN GLU- 36 6.34 +/- 0.89 27.295% * 73.8078% (0.63 2.82 10.52) = 79.281% kept QG2 THR 10 - HN GLU- 36 8.22 +/- 3.01 23.315% * 20.7666% (0.52 0.98 0.89) = 19.054% kept HG LEU 61 - HN GLU- 36 9.64 +/- 2.48 13.567% * 2.3851% (0.11 0.52 0.02) = 1.273% kept HG2 ARG+ 47 - HN GLU- 36 11.15 +/- 1.34 5.120% * 0.4578% (0.56 0.02 0.02) = 0.092% HB2 LEU 57 - HN GLU- 36 14.06 +/- 2.08 4.275% * 0.3832% (0.46 0.02 0.02) = 0.064% QD LYS+ 58 - HN GLU- 36 14.22 +/- 1.76 2.645% * 0.4733% (0.57 0.02 0.02) = 0.049% HB3 LYS+ 58 - HN GLU- 36 13.86 +/- 1.81 3.185% * 0.3868% (0.47 0.02 0.02) = 0.048% HB3 GLN 49 - HN GLU- 36 10.51 +/- 1.18 6.708% * 0.1629% (0.20 0.02 0.02) = 0.043% HD3 LYS+ 20 - HN GLU- 36 9.72 +/- 2.10 7.642% * 0.0924% (0.11 0.02 0.02) = 0.028% QD LYS+ 69 - HN GLU- 36 15.81 +/- 0.78 1.602% * 0.3832% (0.46 0.02 0.02) = 0.024% QB ARG+ 115 - HN GLU- 36 46.63 +/-15.08 1.440% * 0.4226% (0.51 0.02 0.02) = 0.024% QD LYS+ 66 - HN GLU- 36 14.99 +/- 1.27 2.033% * 0.1467% (0.18 0.02 0.02) = 0.012% HB3 LYS+ 69 - HN GLU- 36 17.65 +/- 1.39 1.173% * 0.1316% (0.16 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.16 A, kept. Peak 363 (7.41, 7.42, 122.90 ppm): 1 diagonal assignment: HN MET 26 - HN MET 26 (0.65) kept Peak 364 (1.98, 7.42, 122.90 ppm): 10 chemical-shift based assignments, quality = 0.393, support = 6.92, residual support = 146.8: O HB3 MET 26 - HN MET 26 3.18 +/- 0.40 57.574% * 74.0404% (0.38 10.0 7.11 174.85) = 82.373% kept HG3 PRO 23 - HN MET 26 3.94 +/- 0.64 35.835% * 25.4450% (0.44 1.0 6.02 15.59) = 17.620% kept HB2 LYS+ 33 - HN MET 26 11.34 +/- 1.20 1.399% * 0.1134% (0.59 1.0 0.02 0.02) = 0.003% HB2 GLU- 19 - HN MET 26 15.93 +/- 2.64 1.503% * 0.0586% (0.30 1.0 0.02 0.02) = 0.002% HB3 LYS+ 34 - HN MET 26 9.76 +/- 1.32 2.124% * 0.0177% (0.09 1.0 0.02 0.02) = 0.001% HB3 GLU- 36 - HN MET 26 16.58 +/- 1.45 0.406% * 0.0846% (0.44 1.0 0.02 0.02) = 0.001% HG2 PRO 17 - HN MET 26 20.77 +/- 2.54 0.236% * 0.1262% (0.65 1.0 0.02 0.02) = 0.001% HB2 MET 46 - HN MET 26 19.28 +/- 2.05 0.296% * 0.0446% (0.23 1.0 0.02 0.02) = 0.000% HB ILE 9 - HN MET 26 17.36 +/- 1.47 0.383% * 0.0291% (0.15 1.0 0.02 0.02) = 0.000% QG MET 102 - HN MET 26 28.02 +/- 8.74 0.243% * 0.0404% (0.21 1.0 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.04 A, kept. Peak 365 (2.20, 7.42, 122.90 ppm): 13 chemical-shift based assignments, quality = 0.538, support = 6.99, residual support = 157.8: O HB2 MET 26 - HN MET 26 2.49 +/- 0.46 51.602% * 64.0673% (0.54 10.0 7.27 174.85) = 87.601% kept HG LEU 68 - HN MET 26 4.76 +/- 1.43 18.237% * 18.0822% (0.54 1.0 5.64 39.84) = 8.738% kept HB2 LEU 68 - HN MET 26 5.39 +/- 1.12 7.595% * 11.7876% (0.47 1.0 4.29 39.84) = 2.372% kept HG2 PRO 23 - HN MET 26 4.99 +/- 0.44 8.707% * 5.1874% (0.36 1.0 2.46 15.59) = 1.197% kept HG2 GLU- 3 - HN MET 26 7.06 +/- 1.83 6.093% * 0.2798% (0.59 1.0 0.08 0.02) = 0.045% HG3 GLU- 3 - HN MET 26 7.22 +/- 2.02 6.030% * 0.2798% (0.59 1.0 0.08 0.02) = 0.045% HG3 GLU- 36 - HN MET 26 15.74 +/- 1.25 0.284% * 0.0739% (0.63 1.0 0.02 0.02) = 0.001% HG3 GLU- 19 - HN MET 26 17.07 +/- 2.39 0.339% * 0.0550% (0.47 1.0 0.02 0.02) = 0.000% QG GLU- 101 - HN MET 26 26.80 +/- 8.48 0.313% * 0.0453% (0.38 1.0 0.02 0.02) = 0.000% QG GLU- 98 - HN MET 26 25.99 +/- 7.30 0.193% * 0.0389% (0.33 1.0 0.02 0.02) = 0.000% QG GLU- 89 - HN MET 26 22.03 +/- 1.74 0.091% * 0.0641% (0.54 1.0 0.02 0.02) = 0.000% HG2 GLN 49 - HN MET 26 16.35 +/- 1.35 0.235% * 0.0247% (0.21 1.0 0.02 0.02) = 0.000% HB2 GLU- 36 - HN MET 26 15.85 +/- 1.59 0.280% * 0.0140% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 366 (4.24, 7.42, 122.90 ppm): 8 chemical-shift based assignments, quality = 0.67, support = 7.24, residual support = 173.8: O HA MET 26 - HN MET 26 2.74 +/- 0.20 80.727% * 96.7021% (0.67 10.0 7.28 174.85) = 99.409% kept HA GLU- 3 - HN MET 26 5.70 +/- 1.14 15.709% * 2.9428% (0.41 1.0 0.99 0.02) = 0.589% kept HA LEU 71 - HN MET 26 9.55 +/- 0.63 2.099% * 0.0708% (0.49 1.0 0.02 0.02) = 0.002% HA LEU 35 - HN MET 26 12.80 +/- 1.48 0.947% * 0.0193% (0.13 1.0 0.02 0.02) = 0.000% HA GLU- 101 - HN MET 26 29.94 +/- 8.94 0.188% * 0.0875% (0.61 1.0 0.02 0.02) = 0.000% HA GLU- 94 - HN MET 26 28.50 +/- 6.71 0.130% * 0.0967% (0.67 1.0 0.02 0.02) = 0.000% HA ALA 116 - HN MET 26 58.41 +/-18.97 0.094% * 0.0475% (0.33 1.0 0.02 0.02) = 0.000% HB THR 85 - HN MET 26 26.27 +/- 2.10 0.106% * 0.0333% (0.23 1.0 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 367 (3.58, 7.42, 122.90 ppm): 3 chemical-shift based assignments, quality = 0.55, support = 4.95, residual support = 37.3: O HA2 GLY 25 - HN MET 26 3.36 +/- 0.16 62.307% * 85.9473% (0.57 10.0 4.97 37.97) = 91.081% kept HA ALA 24 - HN MET 26 4.01 +/- 0.29 37.451% * 14.0026% (0.38 1.0 4.81 30.96) = 8.919% kept HD3 PRO 17 - HN MET 26 22.31 +/- 2.20 0.243% * 0.0501% (0.33 1.0 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 368 (4.08, 7.42, 122.90 ppm): 6 chemical-shift based assignments, quality = 0.671, support = 5.46, residual support = 38.0: O HA1 GLY 25 - HN MET 26 3.29 +/- 0.23 98.529% * 99.7052% (0.67 10.0 5.46 37.97) = 99.999% kept HB2 SER 45 - HN MET 26 23.94 +/- 1.67 0.282% * 0.0929% (0.63 1.0 0.02 0.02) = 0.000% HB THR 106 - HN MET 26 35.37 +/-12.55 0.310% * 0.0651% (0.44 1.0 0.02 0.02) = 0.000% HA1 GLY 40 - HN MET 26 20.11 +/- 1.79 0.513% * 0.0310% (0.21 1.0 0.02 0.02) = 0.000% HA THR 106 - HN MET 26 35.51 +/-12.56 0.259% * 0.0529% (0.36 1.0 0.02 0.02) = 0.000% HA LYS+ 120 - HN MET 26 68.84 +/-20.18 0.107% * 0.0529% (0.36 1.0 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 369 (2.95, 7.42, 122.90 ppm): 12 chemical-shift based assignments, quality = 0.623, support = 7.05, residual support = 174.2: HG2 MET 26 - HN MET 26 3.42 +/- 0.89 61.845% * 97.1096% (0.63 7.08 174.85) = 99.637% kept HB2 ASP- 30 - HN MET 26 5.95 +/- 0.89 18.116% * 1.0144% (0.10 0.44 0.02) = 0.305% kept HE3 LYS+ 58 - HN MET 26 12.95 +/- 2.84 4.914% * 0.2745% (0.63 0.02 0.02) = 0.022% HE2 LYS+ 33 - HN MET 26 12.75 +/- 1.98 2.550% * 0.2745% (0.63 0.02 0.02) = 0.012% HD3 LYS+ 33 - HN MET 26 13.48 +/- 1.67 1.673% * 0.2745% (0.63 0.02 0.02) = 0.008% HB2 PHE 51 - HN MET 26 14.28 +/- 1.40 1.446% * 0.2974% (0.68 0.02 0.02) = 0.007% HB2 ASP- 70 - HN MET 26 8.12 +/- 0.55 6.052% * 0.0459% (0.10 0.02 0.02) = 0.005% HB2 ASP- 55 - HN MET 26 19.56 +/- 1.32 0.517% * 0.2484% (0.57 0.02 0.02) = 0.002% HB2 ASP- 63 - HN MET 26 12.11 +/- 1.18 2.124% * 0.0459% (0.10 0.02 0.02) = 0.002% HB3 TYR 107 - HN MET 26 37.16 +/-13.38 0.172% * 0.2967% (0.68 0.02 0.02) = 0.001% HB3 PHE 16 - HN MET 26 24.73 +/- 2.43 0.407% * 0.0662% (0.15 0.02 0.02) = 0.000% HB3 PHE 91 - HN MET 26 26.10 +/- 3.28 0.185% * 0.0521% (0.12 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.02 A, kept. Peak 370 (0.86, 7.42, 122.90 ppm): 12 chemical-shift based assignments, quality = 0.641, support = 7.43, residual support = 38.3: QD1 LEU 68 - HN MET 26 2.92 +/- 1.12 64.084% * 82.6025% (0.64 7.66 39.84) = 96.258% kept QD1 LEU 50 - HN MET 26 7.09 +/- 1.15 12.561% * 16.1554% (0.64 1.50 0.02) = 3.690% kept QD1 LEU 7 - HN MET 26 7.86 +/- 1.59 9.296% * 0.1743% (0.52 0.02 0.02) = 0.029% HG LEU 71 - HN MET 26 7.61 +/- 0.77 6.455% * 0.0451% (0.13 0.02 0.02) = 0.005% QD2 LEU 37 - HN MET 26 14.01 +/- 1.91 1.071% * 0.2235% (0.66 0.02 0.02) = 0.004% QG2 ILE 79 - HN MET 26 10.78 +/- 1.78 2.828% * 0.0704% (0.21 0.02 0.02) = 0.004% QG2 ILE 9 - HN MET 26 14.52 +/- 1.79 1.133% * 0.1383% (0.41 0.02 0.02) = 0.003% QD1 ILE 9 - HN MET 26 14.36 +/- 1.50 0.939% * 0.1656% (0.49 0.02 0.02) = 0.003% QG2 VAL 39 - HN MET 26 15.98 +/- 2.49 0.825% * 0.1291% (0.38 0.02 0.02) = 0.002% QG1 VAL 84 - HN MET 26 19.31 +/- 1.44 0.324% * 0.1475% (0.44 0.02 0.02) = 0.001% QG2 VAL 84 - HN MET 26 18.14 +/- 1.54 0.382% * 0.0778% (0.23 0.02 0.02) = 0.001% QG1 VAL 114 - HN MET 26 44.35 +/-14.83 0.101% * 0.0704% (0.21 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 371 (2.38, 7.42, 122.90 ppm): 1 chemical-shift based assignment, quality = 0.384, support = 0.02, residual support = 0.02: HB3 ASP- 55 - HN MET 26 19.61 +/- 1.62 100.000% *100.0000% (0.38 0.02 0.02) = 100.000% kept Distance limit 4.35 A violated in 20 structures by 15.26 A, eliminated. Peak unassigned. Peak 372 (8.13, 7.42, 122.90 ppm): 8 chemical-shift based assignments, quality = 0.671, support = 7.48, residual support = 38.0: T HN GLY 25 - HN MET 26 2.26 +/- 0.50 96.680% * 99.6900% (0.67 10.00 7.48 37.97) = 99.999% kept HN THR 2 - HN MET 26 9.73 +/- 1.16 2.095% * 0.0343% (0.23 1.00 0.02 0.02) = 0.001% HN GLU- 8 - HN MET 26 14.45 +/- 1.12 0.449% * 0.0769% (0.52 1.00 0.02 0.02) = 0.000% HN TYR 100 - HN MET 26 28.56 +/- 8.37 0.208% * 0.0872% (0.59 1.00 0.02 0.02) = 0.000% HN THR 106 - HN MET 26 34.61 +/-12.41 0.316% * 0.0155% (0.10 1.00 0.02 0.02) = 0.000% HN LYS+ 119 - HN MET 26 65.05 +/-19.67 0.075% * 0.0451% (0.30 1.00 0.02 0.02) = 0.000% HN ALA 116 - HN MET 26 57.53 +/-18.86 0.101% * 0.0310% (0.21 1.00 0.02 0.02) = 0.000% HN SER 113 - HN MET 26 49.59 +/-16.79 0.075% * 0.0199% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 373 (0.63, 7.42, 122.90 ppm): 4 chemical-shift based assignments, quality = 0.624, support = 8.42, residual support = 30.9: QB ALA 24 - HN MET 26 4.43 +/- 0.33 57.108% * 99.3967% (0.63 8.44 30.96) = 99.711% kept QD1 LEU 31 - HN MET 26 5.69 +/- 0.97 32.919% * 0.4852% (0.13 0.19 4.69) = 0.281% kept QD1 LEU 35 - HN MET 26 9.56 +/- 1.53 7.061% * 0.0394% (0.10 0.02 0.02) = 0.005% QD1 ILE 48 - HN MET 26 12.94 +/- 1.38 2.912% * 0.0787% (0.21 0.02 0.02) = 0.004% Distance limit 4.61 A violated in 0 structures by 0.01 A, kept. Peak 374 (3.90, 7.42, 122.90 ppm): 10 chemical-shift based assignments, quality = 0.407, support = 5.47, residual support = 49.6: HB3 SER 27 - HN MET 26 6.09 +/- 0.45 12.796% * 56.7260% (0.63 6.32 95.27) = 41.557% kept HD3 PRO 23 - HN MET 26 5.39 +/- 0.85 22.651% * 26.9708% (0.33 5.70 15.59) = 34.975% kept HB3 SER 67 - HN MET 26 3.95 +/- 1.11 45.472% * 5.7228% (0.12 3.36 7.87) = 14.899% kept HA LEU 68 - HN MET 26 6.27 +/- 0.61 14.845% * 10.0489% (0.17 4.14 39.84) = 8.540% kept HA LYS+ 33 - HN MET 26 12.77 +/- 1.32 1.626% * 0.1486% (0.52 0.02 0.02) = 0.014% HA VAL 38 - HN MET 26 16.81 +/- 1.82 0.696% * 0.1624% (0.57 0.02 0.02) = 0.006% HA2 GLY 76 - HN MET 26 14.26 +/- 1.18 1.041% * 0.1023% (0.36 0.02 0.02) = 0.006% HA1 GLY 108 - HN MET 26 38.97 +/-14.36 0.454% * 0.0263% (0.09 0.02 0.02) = 0.001% HB3 SER 45 - HN MET 26 23.60 +/- 1.88 0.227% * 0.0485% (0.17 0.02 0.02) = 0.001% QA GLY 86 - HN MET 26 24.75 +/- 2.28 0.193% * 0.0433% (0.15 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.01 A, kept. Peak 375 (8.48, 7.42, 122.90 ppm): 6 chemical-shift based assignments, quality = 0.387, support = 6.67, residual support = 36.5: T HN LEU 68 - HN MET 26 4.04 +/- 0.58 51.144% * 90.5039% (0.41 10.00 6.71 39.84) = 91.494% kept HN LYS+ 69 - HN MET 26 4.21 +/- 0.61 46.643% * 9.2215% (0.13 1.00 6.25 0.89) = 8.502% kept HN GLU- 60 - HN MET 26 13.61 +/- 1.57 1.481% * 0.0965% (0.44 1.00 0.02 0.02) = 0.003% HN ASN 12 - HN MET 26 22.64 +/- 1.24 0.308% * 0.0613% (0.28 1.00 0.02 0.02) = 0.000% HN GLU- 89 - HN MET 26 26.74 +/- 2.00 0.189% * 0.0965% (0.44 1.00 0.02 0.02) = 0.000% HN ASP- 15 - HN MET 26 25.40 +/- 1.88 0.235% * 0.0202% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 376 (8.95, 7.42, 122.90 ppm): 1 chemical-shift based assignment, quality = 0.676, support = 6.5, residual support = 95.3: T HN SER 27 - HN MET 26 3.36 +/- 0.48 100.000% *100.0000% (0.68 10.00 6.50 95.27) = 100.000% kept Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 377 (1.85, 7.42, 122.90 ppm): 11 chemical-shift based assignments, quality = 0.493, support = 0.98, residual support = 0.689: HB2 LYS+ 69 - HN MET 26 4.82 +/- 0.84 50.236% * 21.0702% (0.36 0.78 0.89) = 53.268% kept QB LYS+ 32 - HN MET 26 10.02 +/- 1.65 13.037% * 65.9596% (0.68 1.28 0.47) = 43.275% kept HG2 LYS+ 32 - HN MET 26 9.84 +/- 1.10 6.370% * 8.3097% (0.30 0.36 0.47) = 2.664% kept HB2 LEU 50 - HN MET 26 9.68 +/- 1.49 9.882% * 0.5825% (0.38 0.02 0.02) = 0.290% kept HB2 LYS+ 58 - HN MET 26 11.58 +/- 2.22 5.697% * 0.8594% (0.57 0.02 0.02) = 0.246% kept QB GLU- 60 - HN MET 26 13.73 +/- 1.10 3.082% * 0.5825% (0.38 0.02 0.02) = 0.090% HB3 LYS+ 58 - HN MET 26 10.58 +/- 2.21 8.184% * 0.1649% (0.11 0.02 0.02) = 0.068% HG3 PRO 17 - HN MET 26 20.91 +/- 2.40 0.809% * 1.0289% (0.68 0.02 0.02) = 0.042% HB VAL 82 - HN MET 26 21.47 +/- 1.89 0.709% * 1.0267% (0.68 0.02 0.02) = 0.037% HB VAL 39 - HN MET 26 17.75 +/- 2.54 1.261% * 0.1588% (0.10 0.02 0.02) = 0.010% QB GLU- 98 - HN MET 26 25.51 +/- 6.90 0.734% * 0.2566% (0.17 0.02 0.02) = 0.009% Distance limit 4.52 A violated in 2 structures by 0.25 A, kept. Peak 378 (4.36, 7.42, 122.90 ppm): 9 chemical-shift based assignments, quality = 0.617, support = 6.13, residual support = 7.37: HB2 SER 67 - HN MET 26 3.39 +/- 0.82 55.540% * 77.4549% (0.63 6.46 7.87) = 93.438% kept HA VAL 4 - HN MET 26 5.40 +/- 0.42 16.951% * 12.6566% (0.64 1.03 0.02) = 4.660% kept HA LYS+ 69 - HN MET 26 6.46 +/- 0.68 10.070% * 7.4755% (0.13 2.91 0.89) = 1.635% kept HA LYS+ 66 - HN MET 26 7.40 +/- 0.88 6.879% * 1.4310% (0.17 0.44 0.02) = 0.214% kept HA ASP- 70 - HN MET 26 9.10 +/- 0.49 3.363% * 0.4288% (0.13 0.17 0.02) = 0.031% HA ALA 65 - HN MET 26 10.76 +/- 0.78 2.752% * 0.1785% (0.47 0.02 0.02) = 0.011% HA LYS+ 58 - HN MET 26 13.14 +/- 2.23 1.506% * 0.1681% (0.44 0.02 0.02) = 0.005% HA ASN 29 - HN MET 26 10.21 +/- 0.47 2.737% * 0.0802% (0.21 0.02 0.02) = 0.005% HA ARG+ 110 - HN MET 26 42.75 +/-15.46 0.203% * 0.1265% (0.33 0.02 0.02) = 0.001% Distance limit 4.75 A violated in 0 structures by 0.03 A, kept. Peak 379 (7.99, 7.42, 122.90 ppm): 4 chemical-shift based assignments, quality = 0.566, support = 6.31, residual support = 31.0: T HN ALA 24 - HN MET 26 3.65 +/- 0.55 93.671% * 99.7593% (0.57 10.00 6.31 30.96) = 99.993% kept HN ALA 65 - HN MET 26 10.46 +/- 0.88 5.084% * 0.1192% (0.68 1.00 0.02 0.02) = 0.006% HN LYS+ 109 - HN MET 26 39.51 +/-14.90 0.772% * 0.0724% (0.41 1.00 0.02 0.02) = 0.001% HD21 ASN 12 - HN MET 26 23.22 +/- 2.43 0.473% * 0.0491% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 380 (4.68, 7.42, 122.90 ppm): 6 chemical-shift based assignments, quality = 0.542, support = 4.24, residual support = 73.7: HA SER 27 - HN MET 26 5.03 +/- 0.25 45.873% * 75.4291% (0.66 4.00 95.27) = 75.302% kept HA SER 67 - HN MET 26 4.97 +/- 0.61 47.808% * 23.7143% (0.17 4.95 7.87) = 24.673% kept HA MET 18 - HN MET 26 18.91 +/- 2.13 1.211% * 0.3709% (0.65 0.02 0.02) = 0.010% HA ASP- 63 - HN MET 26 13.51 +/- 0.49 2.462% * 0.1723% (0.30 0.02 0.02) = 0.009% HA LEU 61 - HN MET 26 14.11 +/- 1.63 2.310% * 0.0958% (0.17 0.02 0.02) = 0.005% HA ASN 88 - HN MET 26 26.66 +/- 2.42 0.336% * 0.2176% (0.38 0.02 0.02) = 0.002% Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 381 (8.31, 8.33, 122.43 ppm): 2 diagonal assignments: HN LEU 28 - HN LEU 28 (0.52) kept HN ASP- 112 - HN ASP- 112 (0.14) kept Peak 382 (4.80, 8.33, 122.43 ppm): 4 chemical-shift based assignments, quality = 0.708, support = 0.02, residual support = 0.02: HA GLN 49 - HN LEU 28 10.90 +/- 1.22 77.669% * 36.9429% (0.71 0.02 0.02) = 88.283% kept HA GLN 49 - HN ASP- 112 44.16 +/-14.09 5.464% * 48.1258% (0.93 0.02 0.02) = 8.091% kept HA ASN 12 - HN LEU 28 20.62 +/- 1.62 12.544% * 6.4842% (0.12 0.02 0.02) = 2.503% kept HA ASN 12 - HN ASP- 112 43.35 +/-13.05 4.323% * 8.4471% (0.16 0.02 0.02) = 1.124% kept Distance limit 3.96 A violated in 20 structures by 6.88 A, eliminated. Peak unassigned. Peak 383 (2.63, 8.33, 122.43 ppm): 16 chemical-shift based assignments, quality = 0.312, support = 1.19, residual support = 5.36: O QB ASP- 112 - HN ASP- 112 2.83 +/- 0.34 73.122% * 72.2612% (0.32 10.0 1.00 0.94) = 93.930% kept QB ASN 29 - HN LEU 28 4.96 +/- 0.41 15.557% * 20.3189% (0.20 1.0 4.49 79.63) = 5.619% kept HB3 ASP- 70 - HN LEU 28 7.35 +/- 0.98 5.236% * 4.5276% (0.71 1.0 0.28 0.02) = 0.421% kept HE2 LYS+ 32 - HN LEU 28 8.57 +/- 1.38 3.437% * 0.3252% (0.71 1.0 0.02 5.47) = 0.020% HE2 LYS+ 32 - HN ASP- 112 44.03 +/-15.48 0.339% * 0.4237% (0.93 1.0 0.02 0.02) = 0.003% HB3 ASP- 70 - HN ASP- 112 48.14 +/-16.75 0.221% * 0.4199% (0.92 1.0 0.02 0.02) = 0.002% QB ASP- 105 - HN ASP- 112 19.68 +/- 1.09 0.254% * 0.2229% (0.49 1.0 0.02 0.02) = 0.001% QB ASP- 105 - HN LEU 28 28.18 +/- 9.47 0.310% * 0.1711% (0.38 1.0 0.02 0.02) = 0.001% QB MET 102 - HN LEU 28 26.19 +/- 7.23 0.153% * 0.3245% (0.71 1.0 0.02 0.02) = 0.001% QB ASN 29 - HN ASP- 112 40.60 +/-14.12 0.390% * 0.1178% (0.26 1.0 0.02 0.02) = 0.001% QB MET 102 - HN ASP- 112 27.10 +/- 2.09 0.100% * 0.4227% (0.93 1.0 0.02 0.02) = 0.001% HB3 ASP- 6 - HN LEU 28 17.19 +/- 0.97 0.383% * 0.0724% (0.16 1.0 0.02 0.02) = 0.000% QE LYS+ 99 - HN LEU 28 24.46 +/- 7.46 0.198% * 0.0811% (0.18 1.0 0.02 0.02) = 0.000% QB ASP- 112 - HN LEU 28 42.17 +/-13.74 0.131% * 0.1109% (0.24 1.0 0.02 0.02) = 0.000% QE LYS+ 99 - HN ASP- 112 31.01 +/- 4.52 0.083% * 0.1056% (0.23 1.0 0.02 0.02) = 0.000% HB3 ASP- 6 - HN ASP- 112 48.03 +/-16.92 0.085% * 0.0943% (0.21 1.0 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 384 (8.57, 8.57, 122.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 386 (8.23, 8.24, 122.29 ppm): 1 diagonal assignment: HN ASP- 93 - HN ASP- 93 (0.36) kept Peak 387 (4.22, 8.24, 122.29 ppm): 11 chemical-shift based assignments, quality = 0.38, support = 2.09, residual support = 4.49: O HA LYS+ 92 - HN ASP- 93 2.31 +/- 0.10 90.627% * 96.1776% (0.38 10.0 2.09 4.47) = 99.749% kept HA GLU- 94 - HN ASP- 93 5.42 +/- 0.32 7.143% * 3.0386% (0.20 1.0 1.22 12.61) = 0.248% kept HA LYS+ 99 - HN ASP- 93 13.51 +/- 2.53 0.982% * 0.0962% (0.38 1.0 0.02 0.02) = 0.001% HB THR 85 - HN ASP- 93 16.55 +/- 3.78 0.544% * 0.1298% (0.51 1.0 0.02 0.02) = 0.001% HA GLU- 101 - HN ASP- 93 17.67 +/- 3.10 0.346% * 0.0962% (0.38 1.0 0.02 0.02) = 0.000% HA GLU- 3 - HN ASP- 93 30.34 +/- 4.21 0.052% * 0.1278% (0.51 1.0 0.02 0.02) = 0.000% HB THR 2 - HN ASP- 93 31.76 +/- 4.80 0.048% * 0.0962% (0.38 1.0 0.02 0.02) = 0.000% HA1 GLY 76 - HN ASP- 93 24.57 +/- 4.90 0.134% * 0.0262% (0.10 1.0 0.02 0.02) = 0.000% HA MET 26 - HN ASP- 93 28.65 +/- 4.46 0.063% * 0.0497% (0.20 1.0 0.02 0.02) = 0.000% HA THR 2 - HN ASP- 93 31.55 +/- 4.80 0.051% * 0.0295% (0.12 1.0 0.02 0.02) = 0.000% HA ALA 116 - HN ASP- 93 53.91 +/-10.78 0.011% * 0.1322% (0.52 1.0 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 389 (4.52, 8.24, 122.29 ppm): 11 chemical-shift based assignments, quality = 0.339, support = 2.93, residual support = 14.5: O HA ASP- 93 - HN ASP- 93 2.82 +/- 0.07 73.358% * 94.5678% (0.34 10.0 2.94 14.56) = 99.494% kept HA PHE 91 - HN ASP- 93 6.16 +/- 0.22 7.249% * 4.6944% (0.36 1.0 0.93 0.02) = 0.488% kept HA THR 41 - HN ASP- 93 19.53 +/- 6.53 6.209% * 0.0655% (0.23 1.0 0.02 0.02) = 0.006% HA MET 96 - HN ASP- 93 8.19 +/- 1.80 5.169% * 0.0769% (0.28 1.0 0.02 0.02) = 0.006% HB THR 11 - HN ASP- 93 15.09 +/- 3.71 1.002% * 0.1171% (0.42 1.0 0.02 0.02) = 0.002% HA THR 14 - HN ASP- 93 14.65 +/- 4.22 2.147% * 0.0499% (0.18 1.0 0.02 0.02) = 0.002% HA ASP- 90 - HN ASP- 93 8.36 +/- 0.40 2.936% * 0.0289% (0.10 1.0 0.02 0.02) = 0.001% HA LYS+ 20 - HN ASP- 93 20.82 +/- 5.90 0.650% * 0.1117% (0.40 1.0 0.02 0.02) = 0.001% HA SER 45 - HN ASP- 93 16.58 +/- 3.45 0.559% * 0.1062% (0.38 1.0 0.02 0.02) = 0.001% HA TYR 100 - HN ASP- 93 15.84 +/- 2.46 0.608% * 0.0406% (0.15 1.0 0.02 0.02) = 0.000% HA PRO 23 - HN ASP- 93 26.64 +/- 4.18 0.112% * 0.1411% (0.51 1.0 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 390 (4.77, 8.24, 122.29 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 391 (5.20, 8.07, 122.20 ppm): 1 chemical-shift based assignment, quality = 0.174, support = 0.02, residual support = 0.02: HA LEU 50 - HN ASP- 30 11.13 +/- 0.88 100.000% *100.0000% (0.17 0.02 0.02) = 100.000% kept Distance limit 3.90 A violated in 20 structures by 7.22 A, eliminated. Peak unassigned. Peak 392 (2.53, 8.07, 122.20 ppm): 5 chemical-shift based assignments, quality = 0.307, support = 3.06, residual support = 21.7: O HB3 ASP- 30 - HN ASP- 30 2.89 +/- 0.50 92.649% * 99.3527% (0.31 10.0 3.06 21.70) = 99.992% kept HB3 ASP- 63 - HN ASP- 30 8.12 +/- 0.90 6.111% * 0.0803% (0.25 1.0 0.02 0.02) = 0.005% QB MET 96 - HN ASP- 30 23.39 +/- 5.81 0.372% * 0.3045% (0.94 1.0 0.02 0.02) = 0.001% HB3 ASP- 44 - HN ASP- 30 16.72 +/- 1.61 0.639% * 0.0803% (0.25 1.0 0.02 0.02) = 0.001% HB2 ASP- 90 - HN ASP- 30 23.77 +/- 2.50 0.229% * 0.1822% (0.56 1.0 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 393 (2.92, 8.07, 122.20 ppm): 13 chemical-shift based assignments, quality = 0.936, support = 3.56, residual support = 21.5: O HB2 ASP- 30 - HN ASP- 30 2.45 +/- 0.31 70.111% * 89.4391% (0.94 10.0 3.58 21.70) = 99.132% kept HG2 MET 26 - HN ASP- 30 5.43 +/- 1.40 12.146% * 1.7369% (0.13 1.0 2.71 0.02) = 0.334% kept HE2 LYS+ 33 - HN ASP- 30 7.42 +/- 1.46 4.233% * 3.0799% (0.48 1.0 1.34 0.93) = 0.206% kept HE3 LYS+ 33 - HN ASP- 30 7.45 +/- 1.75 5.079% * 2.1921% (0.37 1.0 1.24 0.93) = 0.176% kept HD3 LYS+ 33 - HN ASP- 30 8.24 +/- 1.68 3.003% * 3.0760% (0.48 1.0 1.34 0.93) = 0.146% kept HB2 ASP- 63 - HN ASP- 30 8.64 +/- 0.84 1.967% * 0.0894% (0.94 1.0 0.02 0.02) = 0.003% HB2 ASP- 70 - HN ASP- 30 10.49 +/- 1.27 1.191% * 0.0894% (0.94 1.0 0.02 0.02) = 0.002% HE3 LYS+ 58 - HN ASP- 30 14.04 +/- 3.21 1.033% * 0.0460% (0.48 1.0 0.02 0.02) = 0.001% HD3 ARG+ 74 - HN ASP- 30 15.96 +/- 1.59 0.335% * 0.0687% (0.72 1.0 0.02 0.02) = 0.000% HB3 PHE 16 - HN ASP- 30 24.27 +/- 3.48 0.234% * 0.0937% (0.99 1.0 0.02 0.02) = 0.000% HB2 PHE 51 - HN ASP- 30 15.16 +/- 0.96 0.344% * 0.0263% (0.28 1.0 0.02 0.02) = 0.000% HB2 ASP- 54 - HN ASP- 30 21.07 +/- 1.64 0.135% * 0.0389% (0.41 1.0 0.02 0.02) = 0.000% HB3 TYR 107 - HN ASP- 30 35.22 +/-12.46 0.189% * 0.0236% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 394 (9.35, 8.07, 122.20 ppm): 1 chemical-shift based assignment, quality = 0.986, support = 6.31, residual support = 33.2: T HN ASN 29 - HN ASP- 30 2.62 +/- 0.21 100.000% *100.0000% (0.99 10.00 6.31 33.22) = 100.000% kept Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 395 (4.38, 8.07, 122.20 ppm): 8 chemical-shift based assignments, quality = 0.422, support = 0.604, residual support = 0.328: HB2 SER 67 - HN ASP- 30 6.41 +/- 1.92 37.591% * 24.3043% (0.41 0.58 0.52) = 53.145% kept HA ALA 65 - HN ASP- 30 8.02 +/- 0.54 21.012% * 18.0133% (0.20 0.90 0.18) = 22.017% kept HA LYS+ 58 - HN ASP- 30 13.06 +/- 2.51 5.557% * 38.1216% (0.99 0.38 0.02) = 12.322% kept HA1 GLY 59 - HN ASP- 30 9.47 +/- 2.72 17.731% * 9.1453% (0.17 0.51 0.11) = 9.432% kept HA ASP- 70 - HN ASP- 30 12.27 +/- 0.73 5.191% * 6.3594% (0.68 0.09 0.02) = 1.920% kept HA VAL 4 - HN ASP- 30 10.49 +/- 1.11 9.592% * 1.6955% (0.83 0.02 0.02) = 0.946% kept HA ARG+ 110 - HN ASP- 30 40.81 +/-14.76 1.545% * 1.9590% (0.96 0.02 0.02) = 0.176% kept HA GLN 56 - HN ASP- 30 17.95 +/- 1.33 1.782% * 0.4017% (0.20 0.02 0.02) = 0.042% Distance limit 3.38 A violated in 13 structures by 2.21 A, kept. Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 396 (2.64, 8.07, 122.20 ppm): 8 chemical-shift based assignments, quality = 0.535, support = 3.55, residual support = 26.1: QB ASN 29 - HN ASP- 30 3.30 +/- 0.37 72.715% * 21.0593% (0.15 4.81 33.22) = 51.432% kept HE2 LYS+ 32 - HN ASP- 30 6.19 +/- 1.52 23.219% * 60.5507% (0.94 2.26 19.11) = 47.219% kept HB3 ASP- 70 - HN ASP- 30 10.68 +/- 1.00 2.341% * 16.9909% (0.89 0.67 0.02) = 1.336% kept QB MET 102 - HN ASP- 30 25.64 +/- 7.28 0.272% * 0.5240% (0.92 0.02 0.02) = 0.005% QB ASP- 105 - HN ASP- 30 27.56 +/- 9.44 0.310% * 0.4122% (0.72 0.02 0.02) = 0.004% HB2 ASP- 75 - HN ASP- 30 17.02 +/- 1.08 0.600% * 0.0876% (0.15 0.02 0.02) = 0.002% QB ASP- 112 - HN ASP- 30 41.47 +/-13.78 0.146% * 0.2986% (0.52 0.02 0.02) = 0.001% QE LYS+ 99 - HN ASP- 30 23.89 +/- 7.62 0.398% * 0.0768% (0.13 0.02 0.02) = 0.001% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 397 (3.91, 8.07, 122.20 ppm): 8 chemical-shift based assignments, quality = 0.968, support = 2.21, residual support = 7.89: HB3 SER 27 - HN ASP- 30 2.92 +/- 0.60 73.850% * 59.4907% (0.99 2.27 8.35) = 94.028% kept HA LYS+ 33 - HN ASP- 30 7.32 +/- 0.68 5.695% * 28.3592% (0.56 1.91 0.93) = 3.456% kept HD3 PRO 23 - HN ASP- 30 6.62 +/- 1.62 13.392% * 7.4247% (0.68 0.41 0.02) = 2.128% kept HA LEU 68 - HN ASP- 30 8.65 +/- 1.06 4.660% * 3.7366% (0.13 1.05 0.90) = 0.373% kept HA VAL 38 - HN ASP- 30 13.43 +/- 1.40 1.297% * 0.3396% (0.64 0.02 0.02) = 0.009% HA2 GLY 76 - HN ASP- 30 17.73 +/- 1.48 0.470% * 0.3812% (0.72 0.02 0.02) = 0.004% QA GLY 86 - HN ASP- 30 21.18 +/- 1.63 0.257% * 0.1970% (0.37 0.02 0.02) = 0.001% HB3 SER 45 - HN ASP- 30 18.62 +/- 1.01 0.379% * 0.0710% (0.13 0.02 0.02) = 0.001% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 398 (8.07, 8.07, 122.20 ppm): 1 diagonal assignment: HN ASP- 30 - HN ASP- 30 (0.94) kept Peak 399 (4.76, 8.07, 122.20 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 400 (8.97, 8.07, 122.20 ppm): 1 chemical-shift based assignment, quality = 0.644, support = 1.97, residual support = 8.35: T HN SER 27 - HN ASP- 30 3.98 +/- 0.52 100.000% *100.0000% (0.64 10.00 1.97 8.35) = 100.000% kept Distance limit 4.58 A violated in 0 structures by 0.03 A, kept. Peak 401 (0.86, 8.07, 122.20 ppm): 12 chemical-shift based assignments, quality = 0.853, support = 0.844, residual support = 0.725: QD1 LEU 68 - HN ASP- 30 5.96 +/- 1.58 29.853% * 61.9414% (0.94 0.92 0.90) = 78.886% kept HG LEU 71 - HN ASP- 30 6.95 +/- 0.90 18.853% * 13.2684% (0.20 0.94 0.11) = 10.672% kept QD1 LEU 50 - HN ASP- 30 7.89 +/- 0.97 12.714% * 15.2917% (0.94 0.23 0.02) = 8.294% kept QG2 ILE 79 - HN ASP- 30 9.96 +/- 1.75 7.734% * 2.4496% (0.31 0.11 0.02) = 0.808% kept QD2 LEU 37 - HN ASP- 30 10.63 +/- 2.01 7.395% * 1.3987% (0.98 0.02 0.02) = 0.441% kept QD1 LEU 7 - HN ASP- 30 9.66 +/- 1.61 8.456% * 1.0905% (0.76 0.02 0.02) = 0.393% kept QG2 VAL 39 - HN ASP- 30 12.54 +/- 2.27 4.981% * 0.8079% (0.56 0.02 0.02) = 0.172% kept QD1 ILE 9 - HN ASP- 30 13.93 +/- 2.39 2.532% * 1.0362% (0.72 0.02 0.02) = 0.112% kept QG2 ILE 9 - HN ASP- 30 14.22 +/- 1.91 2.461% * 0.8655% (0.60 0.02 0.02) = 0.091% QG1 VAL 84 - HN ASP- 30 15.66 +/- 1.01 1.580% * 0.9231% (0.64 0.02 0.02) = 0.062% QG2 VAL 84 - HN ASP- 30 14.76 +/- 0.96 1.923% * 0.4867% (0.34 0.02 0.02) = 0.040% QG1 VAL 114 - HN ASP- 30 42.95 +/-14.35 1.520% * 0.4404% (0.31 0.02 0.02) = 0.029% Distance limit 4.78 A violated in 0 structures by 0.45 A, kept. Peak 402 (2.04, 8.07, 122.20 ppm): 12 chemical-shift based assignments, quality = 0.276, support = 5.18, residual support = 16.9: HB2 LEU 31 - HN ASP- 30 4.54 +/- 0.40 64.719% * 89.5370% (0.28 5.21 17.03) = 99.470% kept HG3 GLU- 60 - HN ASP- 30 12.02 +/- 1.02 4.125% * 2.4671% (0.31 0.13 0.02) = 0.175% kept HB ILE 79 - HN ASP- 30 13.04 +/- 2.19 6.844% * 0.7997% (0.64 0.02 0.02) = 0.094% HB VAL 38 - HN ASP- 30 11.27 +/- 1.49 11.162% * 0.3437% (0.28 0.02 0.02) = 0.066% HG3 GLN 49 - HN ASP- 30 13.00 +/- 0.74 2.964% * 1.2334% (0.99 0.02 0.02) = 0.063% QB MET 18 - HN ASP- 30 15.45 +/- 2.18 3.513% * 0.9898% (0.80 0.02 0.02) = 0.060% QG MET 96 - HN ASP- 30 23.72 +/- 6.02 0.944% * 1.1930% (0.96 0.02 0.02) = 0.019% QB LYS+ 99 - HN ASP- 30 23.06 +/- 6.56 1.068% * 0.7997% (0.64 0.02 0.02) = 0.015% HB VAL 97 - HN ASP- 30 26.27 +/- 7.17 0.675% * 1.1411% (0.92 0.02 0.02) = 0.013% HB VAL 114 - HN ASP- 30 50.87 +/-17.00 0.625% * 0.8976% (0.72 0.02 0.02) = 0.010% HG3 MET 46 - HN ASP- 30 15.21 +/- 1.55 2.147% * 0.2165% (0.17 0.02 0.02) = 0.008% HB2 GLN 56 - HN ASP- 30 17.96 +/- 1.85 1.214% * 0.3815% (0.31 0.02 0.02) = 0.008% Distance limit 4.33 A violated in 0 structures by 0.28 A, kept. Peak 403 (1.33, 8.07, 122.20 ppm): 11 chemical-shift based assignments, quality = 0.739, support = 2.27, residual support = 2.12: HB3 LEU 28 - HN ASP- 30 5.13 +/- 0.35 55.920% * 45.5575% (0.68 2.54 2.36) = 79.611% kept HB3 LEU 35 - HN ASP- 30 8.89 +/- 1.60 16.623% * 33.6562% (0.98 1.31 1.41) = 17.484% kept HG3 LYS+ 58 - HN ASP- 30 12.34 +/- 1.79 4.684% * 18.3896% (0.92 0.76 0.02) = 2.692% kept QG2 THR 10 - HN ASP- 30 12.54 +/- 1.96 4.831% * 0.4639% (0.88 0.02 0.02) = 0.070% HG2 LYS+ 20 - HN ASP- 30 13.17 +/- 1.67 3.651% * 0.4530% (0.86 0.02 0.02) = 0.052% HB2 LYS+ 20 - HN ASP- 30 13.19 +/- 1.77 3.848% * 0.3588% (0.68 0.02 0.02) = 0.043% HB3 LYS+ 21 - HN ASP- 30 13.72 +/- 1.61 3.145% * 0.1612% (0.31 0.02 0.02) = 0.016% HB3 LEU 7 - HN ASP- 30 13.26 +/- 1.77 3.653% * 0.0915% (0.17 0.02 0.02) = 0.010% HG3 ARG+ 47 - HN ASP- 30 16.40 +/- 0.99 1.745% * 0.1782% (0.34 0.02 0.02) = 0.010% QG LYS+ 109 - HN ASP- 30 34.42 +/-13.05 1.681% * 0.1782% (0.34 0.02 0.02) = 0.009% QG LYS+ 120 - HN ASP- 30 61.79 +/-16.98 0.221% * 0.5119% (0.98 0.02 0.02) = 0.004% Distance limit 5.25 A violated in 0 structures by 0.03 A, kept. Peak 404 (1.84, 8.07, 122.20 ppm): 12 chemical-shift based assignments, quality = 0.839, support = 3.63, residual support = 17.3: HG2 LYS+ 32 - HN ASP- 30 4.18 +/- 0.80 44.927% * 37.3830% (0.92 3.84 19.11) = 68.928% kept QB LYS+ 32 - HN ASP- 30 5.63 +/- 0.60 17.724% * 28.5039% (0.72 3.73 19.11) = 20.733% kept HG LEU 35 - HN ASP- 30 8.39 +/- 1.98 12.719% * 11.2964% (0.52 2.04 1.41) = 5.897% kept HB2 LEU 35 - HN ASP- 30 8.27 +/- 1.44 5.619% * 13.5043% (0.52 2.44 1.41) = 3.114% kept HB2 LEU 50 - HN ASP- 30 9.30 +/- 1.03 4.397% * 3.9734% (0.98 0.38 0.02) = 0.717% kept HB2 LYS+ 58 - HN ASP- 30 12.35 +/- 2.56 2.820% * 3.7780% (0.34 1.05 0.02) = 0.437% kept HB3 LYS+ 58 - HN ASP- 30 11.23 +/- 2.25 3.178% * 1.1268% (0.20 0.53 0.02) = 0.147% kept HG3 PRO 17 - HN ASP- 30 21.34 +/- 3.89 2.435% * 0.1447% (0.68 0.02 0.02) = 0.014% QB GLU- 60 - HN ASP- 30 10.94 +/- 1.04 2.470% * 0.0325% (0.15 0.02 0.02) = 0.003% HB3 MET 46 - HN ASP- 30 14.45 +/- 1.13 1.076% * 0.0719% (0.34 0.02 0.02) = 0.003% HB VAL 82 - HN ASP- 30 18.55 +/- 1.06 0.472% * 0.1530% (0.72 0.02 0.02) = 0.003% QG2 THR 10 - HN ASP- 30 12.54 +/- 1.96 2.163% * 0.0322% (0.15 0.02 0.02) = 0.003% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 405 (7.52, 8.07, 122.20 ppm): 1 chemical-shift based assignment, quality = 0.723, support = 4.62, residual support = 33.2: HD21 ASN 29 - HN ASP- 30 4.71 +/- 0.37 100.000% *100.0000% (0.72 4.62 33.22) = 100.000% kept Distance limit 5.32 A violated in 0 structures by 0.01 A, kept. Peak 406 (8.12, 8.16, 121.99 ppm): 16 chemical-shift based assignments, quality = 0.153, support = 0.02, residual support = 1.25: HN THR 106 - HN TYR 107 4.37 +/- 0.17 83.697% * 2.3485% (0.11 1.00 0.02 1.90) = 65.141% kept T HN TYR 100 - HN TYR 107 20.81 +/- 2.31 0.930% * 41.7583% (0.20 10.00 0.02 0.02) = 12.870% kept HN TYR 100 - HN MET 96 11.23 +/- 1.58 6.647% * 4.2337% (0.20 1.00 0.02 0.02) = 9.327% kept HN GLU- 8 - HN MET 96 23.37 +/- 6.53 2.632% * 6.7364% (0.32 1.00 0.02 0.02) = 5.875% kept HN GLY 25 - HN MET 96 27.97 +/- 6.58 0.608% * 6.6030% (0.32 1.00 0.02 0.02) = 1.331% kept HN GLU- 8 - HN TYR 107 34.85 +/-11.70 0.576% * 6.6443% (0.32 1.00 0.02 0.02) = 1.268% kept HN GLY 25 - HN TYR 107 36.49 +/-13.12 0.580% * 6.5127% (0.31 1.00 0.02 0.02) = 1.252% kept HN THR 2 - HN TYR 107 41.38 +/-14.03 0.482% * 4.1758% (0.20 1.00 0.02 0.02) = 0.668% kept HN LEU 71 - HN TYR 107 36.00 +/-12.54 1.298% * 1.2057% (0.06 1.00 0.02 0.02) = 0.519% kept HN THR 2 - HN MET 96 34.15 +/- 7.66 0.331% * 4.2337% (0.20 1.00 0.02 0.02) = 0.464% kept HN LEU 71 - HN MET 96 26.76 +/- 6.77 1.141% * 1.2224% (0.06 1.00 0.02 0.02) = 0.462% kept HN THR 106 - HN MET 96 25.67 +/- 3.89 0.502% * 2.3810% (0.11 1.00 0.02 0.02) = 0.396% kept HN LYS+ 119 - HN TYR 107 38.81 +/- 3.23 0.140% * 4.9994% (0.24 1.00 0.02 0.02) = 0.232% kept HN ALA 116 - HN TYR 107 29.72 +/- 2.58 0.327% * 0.9318% (0.04 1.00 0.02 0.02) = 0.101% kept HN LYS+ 119 - HN MET 96 59.36 +/- 9.43 0.045% * 5.0687% (0.24 1.00 0.02 0.02) = 0.076% HN ALA 116 - HN MET 96 51.77 +/- 8.27 0.065% * 0.9447% (0.05 1.00 0.02 0.02) = 0.020% Distance limit 2.40 A violated in 20 structures by 1.97 A, eliminated. Peak unassigned. Peak 407 (4.57, 8.16, 121.99 ppm): 8 chemical-shift based assignments, quality = 0.189, support = 0.02, residual support = 0.02: HA ASP- 105 - HN TYR 107 6.36 +/- 0.49 71.285% * 16.5294% (0.20 0.02 0.02) = 81.598% kept HA TYR 100 - HN MET 96 12.25 +/- 1.52 12.407% * 5.4680% (0.07 0.02 0.02) = 4.698% kept HA ASP- 112 - HN TYR 107 17.69 +/- 0.85 3.590% * 16.5294% (0.20 0.02 0.02) = 4.109% kept HB THR 10 - HN MET 96 20.06 +/- 4.74 5.028% * 11.3591% (0.14 0.02 0.02) = 3.955% kept HB THR 10 - HN TYR 107 32.90 +/-10.56 3.253% * 11.2038% (0.14 0.02 0.02) = 2.524% kept HA ASP- 105 - HN MET 96 24.03 +/- 3.44 1.545% * 16.7585% (0.20 0.02 0.02) = 1.794% kept HA TYR 100 - HN TYR 107 20.12 +/- 1.99 2.583% * 5.3932% (0.07 0.02 0.02) = 0.965% kept HA ASP- 112 - HN MET 96 41.40 +/- 6.84 0.309% * 16.7585% (0.20 0.02 0.02) = 0.358% kept Distance limit 4.07 A violated in 17 structures by 2.24 A, eliminated. Peak unassigned. Peak 408 (4.08, 8.16, 121.99 ppm): 12 chemical-shift based assignments, quality = 0.2, support = 1.98, residual support = 1.9: O HA THR 106 - HN TYR 107 2.32 +/- 0.11 76.243% * 88.7008% (0.20 10.0 1.96 1.90) = 96.820% kept HB THR 106 - HN TYR 107 4.00 +/- 0.58 21.535% * 10.3054% (0.19 1.0 2.44 1.90) = 3.177% kept HB2 SER 45 - HN TYR 107 30.83 +/-12.91 0.566% * 0.1292% (0.29 1.0 0.02 0.02) = 0.001% HB2 SER 45 - HN MET 96 20.30 +/- 4.28 0.213% * 0.1310% (0.29 1.0 0.02 0.02) = 0.000% HA1 GLY 40 - HN MET 96 22.63 +/- 7.46 0.558% * 0.0376% (0.08 1.0 0.02 0.02) = 0.000% HA1 GLY 40 - HN TYR 107 33.04 +/-13.39 0.561% * 0.0371% (0.08 1.0 0.02 0.02) = 0.000% HA1 GLY 25 - HN TYR 107 37.31 +/-13.47 0.105% * 0.1489% (0.33 1.0 0.02 0.02) = 0.000% HA1 GLY 25 - HN MET 96 29.27 +/- 6.59 0.067% * 0.1510% (0.33 1.0 0.02 0.02) = 0.000% HA THR 106 - HN MET 96 26.50 +/- 4.10 0.065% * 0.0916% (0.20 1.0 0.02 0.02) = 0.000% HB THR 106 - HN MET 96 26.52 +/- 4.44 0.068% * 0.0855% (0.19 1.0 0.02 0.02) = 0.000% HA LYS+ 120 - HN TYR 107 42.91 +/- 3.87 0.014% * 0.0903% (0.20 1.0 0.02 0.02) = 0.000% HA LYS+ 120 - HN MET 96 62.80 +/-10.62 0.006% * 0.0916% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 409 (7.30, 8.16, 121.99 ppm): 10 chemical-shift based assignments, quality = 0.165, support = 0.02, residual support = 0.02: QE PHE 91 - HN MET 96 13.05 +/- 1.83 24.956% * 9.8506% (0.14 0.02 0.02) = 26.679% kept HE1 HIS 80 - HN MET 96 18.56 +/- 3.33 10.054% * 20.7843% (0.29 0.02 0.02) = 22.678% kept HN THR 14 - HN MET 96 19.24 +/- 3.13 8.870% * 8.9927% (0.13 0.02 0.02) = 8.657% kept QD PHE 16 - HN MET 96 19.02 +/- 5.58 15.690% * 4.7418% (0.07 0.02 0.02) = 8.074% kept HN ASP- 63 - HN MET 96 23.28 +/- 7.52 11.696% * 5.9747% (0.08 0.02 0.02) = 7.584% kept QE PHE 91 - HN TYR 107 28.07 +/- 7.40 6.951% * 9.7159% (0.14 0.02 0.02) = 7.329% kept HE1 HIS 80 - HN TYR 107 32.25 +/- 8.65 2.949% * 20.5002% (0.29 0.02 0.02) = 6.561% kept HN THR 14 - HN TYR 107 32.33 +/- 9.89 4.566% * 8.8698% (0.12 0.02 0.02) = 4.395% kept QD PHE 16 - HN TYR 107 30.19 +/- 9.54 8.193% * 4.6770% (0.07 0.02 0.02) = 4.158% kept HN ASP- 63 - HN TYR 107 33.83 +/-10.94 6.075% * 5.8930% (0.08 0.02 0.02) = 3.885% kept Distance limit 5.50 A violated in 20 structures by 5.46 A, eliminated. Peak unassigned. Peak 410 (1.42, 8.42, 122.01 ppm): 9 chemical-shift based assignments, quality = 0.959, support = 4.43, residual support = 13.9: O QB ALA 13 - HN ALA 13 2.69 +/- 0.36 89.016% * 90.7937% (0.96 10.0 4.44 13.94) = 99.498% kept QG2 THR 10 - HN ALA 13 7.57 +/- 0.48 4.840% * 6.5094% (0.97 1.0 1.42 0.02) = 0.388% kept HG13 ILE 9 - HN ALA 13 9.19 +/- 1.85 3.950% * 2.3306% (0.40 1.0 1.24 0.02) = 0.113% kept HG2 LYS+ 58 - HN ALA 13 18.18 +/- 1.74 0.372% * 0.0914% (0.97 1.0 0.02 0.02) = 0.000% HG2 ARG+ 78 - HN ALA 13 12.95 +/- 2.19 1.160% * 0.0283% (0.30 1.0 0.02 0.02) = 0.000% QB ALA 65 - HN ALA 13 21.86 +/- 1.96 0.207% * 0.0556% (0.59 1.0 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN ALA 13 26.20 +/- 1.87 0.116% * 0.0867% (0.92 1.0 0.02 0.02) = 0.000% HG2 LYS+ 66 - HN ALA 13 26.96 +/- 2.23 0.110% * 0.0884% (0.93 1.0 0.02 0.02) = 0.000% HB2 ARG+ 74 - HN ALA 13 21.01 +/- 1.84 0.229% * 0.0160% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 411 (7.32, 8.42, 122.01 ppm): 4 chemical-shift based assignments, quality = 0.959, support = 5.9, residual support = 28.9: HN THR 14 - HN ALA 13 2.34 +/- 0.52 82.585% * 94.0538% (0.97 5.94 29.20) = 98.870% kept HE1 HIS 80 - HN ALA 13 6.69 +/- 3.18 15.653% * 5.6566% (0.15 2.32 0.88) = 1.127% kept HN THR 41 - HN ALA 13 13.61 +/- 3.15 1.049% * 0.1919% (0.59 0.02 0.02) = 0.003% HN VAL 38 - HN ALA 13 14.26 +/- 2.69 0.712% * 0.0977% (0.30 0.02 0.02) = 0.001% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 412 (5.12, 8.42, 122.01 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 3.59, residual support = 5.57: HA THR 11 - HN ALA 13 4.08 +/- 0.66 81.186% * 99.2670% (0.97 3.59 5.57) = 99.896% kept HA MET 46 - HN ALA 13 8.63 +/- 1.00 17.027% * 0.4631% (0.81 0.02 0.02) = 0.098% HA PHE 51 - HN ALA 13 16.17 +/- 1.58 1.787% * 0.2699% (0.47 0.02 0.02) = 0.006% Distance limit 4.51 A violated in 1 structures by 0.10 A, kept. Peak 413 (3.08, 8.42, 122.01 ppm): 5 chemical-shift based assignments, quality = 0.948, support = 5.88, residual support = 30.2: HB2 ASN 12 - HN ALA 13 3.72 +/- 0.56 80.717% * 98.2577% (0.95 5.88 30.28) = 99.875% kept HB2 PHE 91 - HN ALA 13 10.67 +/- 2.38 5.143% * 1.1935% (0.84 0.08 0.02) = 0.077% HD2 ARG+ 47 - HN ALA 13 9.96 +/- 2.40 12.261% * 0.2846% (0.81 0.02 0.02) = 0.044% HE2 LYS+ 34 - HN ALA 13 16.95 +/- 2.67 1.354% * 0.1793% (0.51 0.02 0.02) = 0.003% HB2 TYR 107 - HN ALA 13 32.38 +/- 9.49 0.525% * 0.0850% (0.24 0.02 0.02) = 0.001% Distance limit 4.43 A violated in 0 structures by 0.01 A, kept. Peak 414 (5.66, 8.42, 122.01 ppm): 1 chemical-shift based assignment, quality = 0.33, support = 0.02, residual support = 0.878: HA HIS 80 - HN ALA 13 8.11 +/- 1.44 100.000% *100.0000% (0.33 0.02 0.88) = 100.000% kept Distance limit 4.94 A violated in 18 structures by 3.17 A, eliminated. Peak unassigned. Peak 415 (1.12, 8.42, 122.01 ppm): 9 chemical-shift based assignments, quality = 0.693, support = 2.93, residual support = 16.3: QG2 THR 11 - HN ALA 13 4.06 +/- 0.63 43.398% * 48.0504% (0.66 3.32 5.57) = 52.683% kept QG2 THR 14 - HN ALA 13 4.06 +/- 0.92 44.526% * 40.6759% (0.74 2.53 29.20) = 45.756% kept QG2 THR 10 - HN ALA 13 7.57 +/- 0.48 6.329% * 9.4753% (0.31 1.42 0.02) = 1.515% kept HB3 LYS+ 20 - HN ALA 13 13.04 +/- 1.69 1.426% * 0.3891% (0.89 0.02 0.02) = 0.014% HG3 LYS+ 20 - HN ALA 13 13.14 +/- 1.79 1.492% * 0.3375% (0.78 0.02 0.02) = 0.013% HG3 ARG+ 78 - HN ALA 13 12.29 +/- 2.30 1.727% * 0.2727% (0.63 0.02 0.02) = 0.012% HG3 LYS+ 32 - HN ALA 13 18.90 +/- 2.97 0.523% * 0.1890% (0.43 0.02 0.02) = 0.002% HB3 LEU 68 - HN ALA 13 20.88 +/- 1.62 0.321% * 0.2727% (0.63 0.02 0.02) = 0.002% QG2 THR 2 - HN ALA 13 21.95 +/- 1.62 0.257% * 0.3375% (0.78 0.02 0.02) = 0.002% Distance limit 3.78 A violated in 0 structures by 0.02 A, kept. Peak 416 (2.81, 8.42, 122.01 ppm): 1 chemical-shift based assignment, quality = 0.934, support = 5.89, residual support = 30.3: HB3 ASN 12 - HN ALA 13 3.26 +/- 0.67 100.000% *100.0000% (0.93 5.89 30.28) = 100.000% kept Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 420 (2.92, 8.07, 121.86 ppm): 26 chemical-shift based assignments, quality = 0.191, support = 3.56, residual support = 21.5: O HB2 ASP- 30 - HN ASP- 30 2.45 +/- 0.31 68.873% * 87.7960% (0.19 10.0 3.58 21.70) = 99.129% kept HG2 MET 26 - HN ASP- 30 5.43 +/- 1.40 11.929% * 1.7050% (0.03 1.0 2.71 0.02) = 0.333% kept HE2 LYS+ 33 - HN ASP- 30 7.42 +/- 1.46 4.158% * 3.0233% (0.10 1.0 1.34 0.93) = 0.206% kept HE3 LYS+ 33 - HN ASP- 30 7.45 +/- 1.75 4.989% * 2.1518% (0.08 1.0 1.24 0.93) = 0.176% kept HD3 LYS+ 33 - HN ASP- 30 8.24 +/- 1.68 2.949% * 3.0195% (0.10 1.0 1.34 0.93) = 0.146% kept HB2 ASP- 63 - HN ASP- 30 8.64 +/- 0.84 1.932% * 0.0878% (0.19 1.0 0.02 0.02) = 0.003% HB2 ASP- 70 - HN ASP- 30 10.49 +/- 1.27 1.170% * 0.0878% (0.19 1.0 0.02 0.02) = 0.002% HD3 LYS+ 33 - HN VAL 114 48.78 +/-16.93 0.530% * 0.1198% (0.26 1.0 0.02 0.02) = 0.001% HE3 LYS+ 58 - HN ASP- 30 14.04 +/- 3.21 1.014% * 0.0452% (0.10 1.0 0.02 0.02) = 0.001% HB2 ASP- 30 - HN VAL 114 50.75 +/-17.40 0.177% * 0.2328% (0.51 1.0 0.02 0.02) = 0.001% HE2 LYS+ 33 - HN VAL 114 49.64 +/-16.91 0.335% * 0.1198% (0.26 1.0 0.02 0.02) = 0.001% HE3 LYS+ 33 - HN VAL 114 49.32 +/-16.52 0.250% * 0.0924% (0.20 1.0 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN ASP- 30 15.96 +/- 1.59 0.329% * 0.0674% (0.15 1.0 0.02 0.02) = 0.000% HB3 PHE 16 - HN ASP- 30 24.27 +/- 3.48 0.230% * 0.0920% (0.20 1.0 0.02 0.02) = 0.000% HB3 PHE 16 - HN VAL 114 49.54 +/-15.48 0.064% * 0.2439% (0.53 1.0 0.02 0.02) = 0.000% HB2 ASP- 63 - HN VAL 114 50.87 +/-16.30 0.056% * 0.2328% (0.51 1.0 0.02 0.02) = 0.000% HB2 PHE 51 - HN ASP- 30 15.16 +/- 0.96 0.337% * 0.0258% (0.06 1.0 0.02 0.02) = 0.000% HB2 ASP- 70 - HN VAL 114 53.07 +/-17.38 0.034% * 0.2328% (0.51 1.0 0.02 0.02) = 0.000% HB3 TYR 107 - HN VAL 114 22.07 +/- 1.26 0.112% * 0.0614% (0.13 1.0 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN VAL 114 53.96 +/-17.88 0.032% * 0.1787% (0.39 1.0 0.02 0.02) = 0.000% HB2 ASP- 54 - HN ASP- 30 21.07 +/- 1.64 0.133% * 0.0382% (0.08 1.0 0.02 0.02) = 0.000% HB3 TYR 107 - HN ASP- 30 35.22 +/-12.46 0.186% * 0.0231% (0.05 1.0 0.02 0.02) = 0.000% HG2 MET 26 - HN VAL 114 51.72 +/-17.35 0.106% * 0.0333% (0.07 1.0 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN VAL 114 51.96 +/-16.04 0.027% * 0.1198% (0.26 1.0 0.02 0.02) = 0.000% HB2 PHE 51 - HN VAL 114 51.20 +/-15.21 0.028% * 0.0684% (0.15 1.0 0.02 0.02) = 0.000% HB2 ASP- 54 - HN VAL 114 53.37 +/-15.79 0.019% * 0.1012% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 421 (3.92, 8.07, 121.86 ppm): 14 chemical-shift based assignments, quality = 0.127, support = 2.17, residual support = 7.9: HB3 SER 27 - HN ASP- 30 2.92 +/- 0.60 79.600% * 62.1408% (0.12 2.27 8.35) = 94.581% kept HD3 PRO 23 - HN ASP- 30 6.62 +/- 1.62 14.494% * 18.2056% (0.20 0.41 0.02) = 5.046% kept HA GLU- 36 - HN ASP- 30 11.33 +/- 1.24 2.406% * 7.0965% (0.08 0.42 0.02) = 0.327% kept HA2 GLY 76 - HN VAL 114 52.96 +/-17.70 0.208% * 2.3084% (0.52 0.02 0.02) = 0.009% HA2 GLY 76 - HN ASP- 30 17.73 +/- 1.48 0.508% * 0.8705% (0.20 0.02 0.02) = 0.008% QA GLY 86 - HN VAL 114 43.54 +/-12.59 0.135% * 2.2627% (0.51 0.02 0.02) = 0.006% HD3 PRO 23 - HN VAL 114 51.04 +/-17.15 0.113% * 2.3445% (0.53 0.02 0.02) = 0.005% QA GLY 86 - HN ASP- 30 21.18 +/- 1.63 0.278% * 0.8532% (0.19 0.02 0.02) = 0.005% HB3 SER 27 - HN VAL 114 51.52 +/-17.33 0.155% * 1.4508% (0.33 0.02 0.02) = 0.004% HA VAL 38 - HN ASP- 30 13.43 +/- 1.40 1.401% * 0.1221% (0.03 0.02 0.02) = 0.003% HA GLU- 36 - HN VAL 114 49.35 +/-15.53 0.121% * 0.8977% (0.20 0.02 0.02) = 0.002% QA GLY 87 - HN VAL 114 43.21 +/-11.90 0.120% * 0.8159% (0.18 0.02 0.02) = 0.002% QA GLY 87 - HN ASP- 30 20.48 +/- 1.77 0.292% * 0.3077% (0.07 0.02 0.02) = 0.002% HA VAL 38 - HN VAL 114 49.80 +/-16.65 0.169% * 0.3237% (0.07 0.02 0.02) = 0.001% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 422 (0.87, 8.07, 121.86 ppm): 20 chemical-shift based assignments, quality = 0.352, support = 0.755, residual support = 1.62: QG1 VAL 114 - HN VAL 114 2.76 +/- 0.47 69.505% * 55.4593% (0.37 0.75 1.69) = 92.931% kept QD1 LEU 68 - HN ASP- 30 5.96 +/- 1.58 11.199% * 22.5972% (0.12 0.92 0.90) = 6.101% kept QD1 LEU 50 - HN ASP- 30 7.89 +/- 0.97 3.563% * 8.7006% (0.19 0.23 0.02) = 0.747% kept QD1 LEU 7 - HN ASP- 30 9.66 +/- 1.61 2.755% * 0.8101% (0.20 0.02 0.02) = 0.054% QD2 LEU 37 - HN ASP- 30 10.63 +/- 2.01 2.838% * 0.5577% (0.14 0.02 0.02) = 0.038% QD2 LEU 37 - HN VAL 114 41.14 +/-14.03 0.786% * 1.4789% (0.37 0.02 0.02) = 0.028% QG2 VAL 38 - HN ASP- 30 10.56 +/- 1.55 2.654% * 0.3047% (0.08 0.02 0.02) = 0.019% QG1 VAL 114 - HN ASP- 30 42.95 +/-14.35 1.442% * 0.5577% (0.14 0.02 0.02) = 0.019% QD1 LEU 7 - HN VAL 114 42.37 +/-14.50 0.245% * 2.1482% (0.54 0.02 0.02) = 0.013% QD1 LEU 68 - HN VAL 114 43.07 +/-14.36 0.226% * 1.3059% (0.33 0.02 0.02) = 0.007% QD1 LEU 50 - HN VAL 114 42.30 +/-13.46 0.143% * 2.0367% (0.51 0.02 0.02) = 0.007% QD1 ILE 9 - HN ASP- 30 13.93 +/- 2.39 0.948% * 0.2769% (0.07 0.02 0.02) = 0.006% QG2 VAL 39 - HN ASP- 30 12.54 +/- 2.27 1.447% * 0.1808% (0.05 0.02 0.02) = 0.006% QD1 ILE 9 - HN VAL 114 40.88 +/-13.72 0.297% * 0.7344% (0.18 0.02 0.02) = 0.005% QG2 VAL 38 - HN VAL 114 41.82 +/-13.37 0.269% * 0.8080% (0.20 0.02 0.02) = 0.005% QG2 ILE 9 - HN ASP- 30 14.22 +/- 1.91 0.736% * 0.2024% (0.05 0.02 0.02) = 0.004% QG1 VAL 84 - HN ASP- 30 15.66 +/- 1.01 0.457% * 0.2257% (0.06 0.02 0.02) = 0.002% QG2 VAL 39 - HN VAL 114 41.77 +/-12.86 0.209% * 0.4793% (0.12 0.02 0.02) = 0.002% QG2 ILE 9 - HN VAL 114 41.43 +/-13.60 0.177% * 0.5369% (0.13 0.02 0.02) = 0.002% QG1 VAL 84 - HN VAL 114 39.98 +/-11.76 0.103% * 0.5986% (0.15 0.02 0.02) = 0.001% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 424 (4.24, 8.31, 121.80 ppm): 10 chemical-shift based assignments, quality = 0.705, support = 2.94, residual support = 8.81: O HA GLU- 101 - HN MET 102 2.32 +/- 0.07 89.167% * 99.4733% (0.71 10.0 2.94 8.81) = 99.993% kept HB THR 85 - HN MET 102 22.77 +/-10.02 7.979% * 0.0645% (0.46 1.0 0.02 0.02) = 0.006% HA LYS+ 99 - HN MET 102 8.62 +/- 0.58 1.812% * 0.0308% (0.22 1.0 0.02 0.02) = 0.001% HA GLU- 3 - HN MET 102 33.11 +/-10.50 0.241% * 0.0894% (0.63 1.0 0.02 0.02) = 0.000% HA GLU- 94 - HN MET 102 18.36 +/- 2.32 0.208% * 0.0798% (0.57 1.0 0.02 0.02) = 0.000% HA MET 26 - HN MET 102 31.51 +/- 9.44 0.110% * 0.0798% (0.57 1.0 0.02 0.02) = 0.000% HA LYS+ 92 - HN MET 102 19.95 +/- 3.93 0.237% * 0.0308% (0.22 1.0 0.02 0.02) = 0.000% HB THR 2 - HN MET 102 34.85 +/-11.07 0.153% * 0.0308% (0.22 1.0 0.02 0.02) = 0.000% HA LEU 71 - HN MET 102 29.05 +/- 7.58 0.078% * 0.0410% (0.29 1.0 0.02 0.02) = 0.000% HA ALA 116 - HN MET 102 44.60 +/- 3.73 0.014% * 0.0798% (0.57 1.0 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 425 (8.32, 8.31, 121.80 ppm): 1 diagonal assignment: HN MET 102 - HN MET 102 (0.37) kept Peak 426 (4.43, 8.31, 121.80 ppm): 9 chemical-shift based assignments, quality = 0.209, support = 2.06, residual support = 3.36: O HA MET 102 - HN MET 102 2.79 +/- 0.15 82.473% * 83.1951% (0.20 10.0 2.09 3.47) = 96.603% kept HA SER 103 - HN MET 102 5.08 +/- 0.43 15.492% * 15.5517% (0.57 1.0 1.30 0.27) = 3.392% kept HA TYR 77 - HN MET 102 28.42 +/- 9.19 0.492% * 0.2396% (0.57 1.0 0.02 0.02) = 0.002% HA TYR 107 - HN MET 102 17.26 +/- 1.15 0.368% * 0.2499% (0.59 1.0 0.02 0.02) = 0.001% HB THR 42 - HN MET 102 25.41 +/- 8.93 0.492% * 0.1574% (0.37 1.0 0.02 0.02) = 0.001% HA ASP- 30 - HN MET 102 28.42 +/- 8.09 0.160% * 0.2596% (0.61 1.0 0.02 0.02) = 0.001% HA GLN 56 - HN MET 102 26.80 +/- 7.39 0.321% * 0.0666% (0.16 1.0 0.02 0.02) = 0.000% HA1 GLY 59 - HN MET 102 26.45 +/- 6.60 0.161% * 0.0746% (0.18 1.0 0.02 0.02) = 0.000% HA SER 113 - HN MET 102 35.54 +/- 2.62 0.042% * 0.2055% (0.49 1.0 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 427 (5.39, 8.54, 121.66 ppm): 2 chemical-shift based assignments, quality = 0.535, support = 6.85, residual support = 82.8: O HA LYS+ 21 - HN TYR 22 2.28 +/- 0.10 90.004% * 93.0707% (0.54 10.0 6.88 83.35) = 99.180% kept HA TYR 5 - HN TYR 22 4.82 +/- 0.29 9.996% * 6.9293% (0.25 1.0 3.14 21.08) = 0.820% kept Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 428 (0.65, 8.54, 121.66 ppm): 3 chemical-shift based assignments, quality = 0.394, support = 3.8, residual support = 11.8: QD1 LEU 31 - HN TYR 22 4.57 +/- 1.47 55.248% * 47.0679% (0.41 4.17 16.37) = 69.810% kept QB ALA 24 - HN TYR 22 5.63 +/- 0.71 27.491% * 20.6192% (0.21 3.53 1.59) = 15.217% kept QD1 ILE 48 - HN TYR 22 10.81 +/- 2.39 17.260% * 32.3129% (0.49 2.39 0.75) = 14.973% kept Distance limit 4.11 A violated in 0 structures by 0.10 A, kept. Peak 429 (1.30, 8.54, 121.66 ppm): 11 chemical-shift based assignments, quality = 0.451, support = 6.68, residual support = 81.9: QG LYS+ 21 - HN TYR 22 3.53 +/- 0.65 45.200% * 35.8597% (0.41 6.80 83.35) = 53.388% kept HB3 LYS+ 21 - HN TYR 22 4.20 +/- 0.48 30.083% * 44.1403% (0.51 6.78 83.35) = 43.736% kept HG2 LYS+ 20 - HN TYR 22 7.32 +/- 0.78 5.377% * 10.2216% (0.19 4.13 47.76) = 1.810% kept HB3 LEU 31 - HN TYR 22 7.26 +/- 1.10 6.348% * 2.5059% (0.32 0.61 16.37) = 0.524% kept QG2 THR 10 - HN TYR 22 9.56 +/- 1.28 2.348% * 4.7864% (0.47 0.80 0.11) = 0.370% kept HG12 ILE 48 - HN TYR 22 13.06 +/- 2.73 2.213% * 2.2044% (0.56 0.31 0.75) = 0.161% kept HG13 ILE 79 - HN TYR 22 8.19 +/- 1.85 5.077% * 0.0362% (0.14 0.02 0.50) = 0.006% HG3 LYS+ 58 - HN TYR 22 11.94 +/- 1.10 1.260% * 0.0404% (0.16 0.02 0.02) = 0.002% QG LYS+ 92 - HN TYR 22 22.18 +/- 3.91 0.314% * 0.1402% (0.55 0.02 0.02) = 0.001% QG LYS+ 99 - HN TYR 22 23.88 +/- 8.27 1.118% * 0.0362% (0.14 0.02 0.02) = 0.001% QB ALA 116 - HN TYR 22 47.94 +/-16.00 0.663% * 0.0287% (0.11 0.02 0.02) = 0.001% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 430 (2.26, 8.54, 121.66 ppm): 6 chemical-shift based assignments, quality = 0.492, support = 7.59, residual support = 178.3: O HB3 TYR 22 - HN TYR 22 2.67 +/- 0.34 94.168% * 99.6476% (0.49 10.0 7.59 178.32) = 99.996% kept HG2 GLU- 19 - HN TYR 22 10.44 +/- 0.73 1.815% * 0.0650% (0.32 1.0 0.02 0.02) = 0.001% HB2 GLN 49 - HN TYR 22 13.35 +/- 1.25 0.888% * 0.1126% (0.56 1.0 0.02 0.02) = 0.001% QG GLU- 94 - HN TYR 22 22.68 +/- 7.81 2.152% * 0.0256% (0.13 1.0 0.02 0.02) = 0.001% HG2 MET 46 - HN TYR 22 14.81 +/- 2.00 0.709% * 0.0431% (0.21 1.0 0.02 0.02) = 0.000% HB VAL 84 - HN TYR 22 20.17 +/- 2.66 0.269% * 0.1060% (0.52 1.0 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 431 (8.87, 8.54, 121.66 ppm): 2 chemical-shift based assignments, quality = 0.367, support = 7.95, residual support = 21.1: T HN TYR 5 - HN TYR 22 2.99 +/- 0.42 97.898% * 99.8616% (0.37 10.00 7.95 21.08) = 99.997% kept HN MET 18 - HN TYR 22 11.37 +/- 0.56 2.102% * 0.1384% (0.51 1.00 0.02 0.02) = 0.003% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 432 (6.93, 8.54, 121.66 ppm): 3 chemical-shift based assignments, quality = 0.568, support = 8.19, residual support = 178.3: QD TYR 22 - HN TYR 22 3.44 +/- 0.37 92.609% * 99.6180% (0.57 8.20 178.32) = 99.982% kept QD TYR 77 - HN TYR 22 8.57 +/- 0.71 6.728% * 0.2346% (0.55 0.02 0.02) = 0.017% HD22 ASN 88 - HN TYR 22 19.63 +/- 2.79 0.663% * 0.1474% (0.34 0.02 0.02) = 0.001% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 433 (3.17, 8.54, 121.66 ppm): 1 chemical-shift based assignment, quality = 0.524, support = 7.75, residual support = 178.3: O HB2 TYR 22 - HN TYR 22 3.67 +/- 0.24 100.000% *100.0000% (0.52 10.0 7.75 178.32) = 100.000% kept Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 434 (1.68, 8.54, 121.66 ppm): 8 chemical-shift based assignments, quality = 0.122, support = 4.07, residual support = 17.6: HB VAL 4 - HN TYR 22 4.25 +/- 0.95 49.774% * 50.6171% (0.13 4.56 6.38) = 68.629% kept HG LEU 7 - HN TYR 22 5.01 +/- 1.31 38.347% * 27.7034% (0.10 3.17 45.56) = 28.938% kept QG2 THR 10 - HN TYR 22 9.56 +/- 1.28 4.359% * 19.7680% (0.28 0.80 0.11) = 2.347% kept HB3 LYS+ 58 - HN TYR 22 12.61 +/- 1.37 1.642% * 0.9588% (0.55 0.02 0.02) = 0.043% QD LYS+ 99 - HN TYR 22 23.62 +/- 8.10 3.095% * 0.3077% (0.18 0.02 0.02) = 0.026% QB LYS+ 118 - HN TYR 22 55.41 +/-18.15 1.917% * 0.2219% (0.13 0.02 0.02) = 0.012% QB LYS+ 92 - HN TYR 22 21.51 +/- 4.09 0.511% * 0.1746% (0.10 0.02 0.02) = 0.002% QD LYS+ 109 - HN TYR 22 35.42 +/-13.73 0.356% * 0.2486% (0.14 0.02 0.02) = 0.002% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 435 (0.86, 8.54, 121.66 ppm): 12 chemical-shift based assignments, quality = 0.515, support = 5.82, residual support = 36.7: QD1 LEU 7 - HN TYR 22 3.89 +/- 1.71 38.722% * 56.9417% (0.51 6.84 45.56) = 75.426% kept QD1 LEU 50 - HN TYR 22 5.97 +/- 0.90 15.602% * 30.2834% (0.57 3.27 13.98) = 16.163% kept QD1 LEU 68 - HN TYR 22 5.50 +/- 1.38 20.244% * 12.0552% (0.47 1.55 1.28) = 8.348% kept QD1 ILE 9 - HN TYR 22 9.28 +/- 1.59 4.609% * 0.1051% (0.32 0.02 1.15) = 0.017% QD2 LEU 37 - HN TYR 22 11.59 +/- 2.43 2.565% * 0.1665% (0.51 0.02 0.02) = 0.015% QG2 ILE 9 - HN TYR 22 9.50 +/- 1.38 3.845% * 0.0832% (0.25 0.02 1.15) = 0.011% QG2 ILE 79 - HN TYR 22 7.26 +/- 1.36 6.783% * 0.0367% (0.11 0.02 0.50) = 0.009% QG2 VAL 38 - HN TYR 22 9.95 +/- 3.33 5.131% * 0.0367% (0.11 0.02 0.02) = 0.006% QG2 VAL 39 - HN TYR 22 13.54 +/- 1.75 1.160% * 0.0763% (0.23 0.02 0.02) = 0.003% QG1 VAL 84 - HN TYR 22 17.19 +/- 2.11 0.516% * 0.0904% (0.28 0.02 0.02) = 0.002% QG2 VAL 84 - HN TYR 22 15.82 +/- 1.98 0.617% * 0.0413% (0.13 0.02 0.02) = 0.001% QG1 VAL 114 - HN TYR 22 43.81 +/-14.90 0.206% * 0.0832% (0.25 0.02 0.02) = 0.001% Distance limit 4.42 A violated in 0 structures by 0.04 A, kept. Peak 436 (4.95, 8.54, 121.66 ppm): 3 chemical-shift based assignments, quality = 0.493, support = 9.08, residual support = 9.94: HA ASP- 6 - HN TYR 22 3.76 +/- 0.47 86.044% * 82.1587% (0.49 9.25 10.17) = 97.761% kept HA GLU- 19 - HN TYR 22 8.16 +/- 0.57 10.217% * 14.7000% (0.52 1.56 0.02) = 2.077% kept HA ILE 48 - HN TYR 22 12.02 +/- 1.55 3.739% * 3.1412% (0.56 0.31 0.75) = 0.162% kept Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 437 (5.26, 8.54, 121.66 ppm): 2 chemical-shift based assignments, quality = 0.344, support = 9.12, residual support = 178.3: O HA TYR 22 - HN TYR 22 2.90 +/- 0.04 98.839% * 99.9491% (0.34 10.0 9.12 178.32) = 99.999% kept HA ALA 81 - HN TYR 22 13.63 +/- 1.76 1.161% * 0.0509% (0.18 1.0 0.02 0.02) = 0.001% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 438 (8.54, 8.54, 121.66 ppm): 1 diagonal assignment: HN TYR 22 - HN TYR 22 (0.52) kept Peak 439 (1.49, 8.54, 121.66 ppm): 8 chemical-shift based assignments, quality = 0.491, support = 6.42, residual support = 81.7: HB2 LYS+ 21 - HN TYR 22 3.52 +/- 0.54 66.880% * 79.4385% (0.49 6.54 83.35) = 98.045% kept QG2 THR 10 - HN TYR 22 9.56 +/- 1.28 5.070% * 10.8918% (0.55 0.80 0.11) = 1.019% kept HG12 ILE 79 - HN TYR 22 7.64 +/- 2.36 13.726% * 2.2393% (0.19 0.47 0.50) = 0.567% kept HG12 ILE 9 - HN TYR 22 11.04 +/- 1.58 2.708% * 6.7970% (0.37 0.75 1.15) = 0.340% kept QG LYS+ 33 - HN TYR 22 11.15 +/- 1.66 2.991% * 0.2586% (0.52 0.02 0.02) = 0.014% QD LYS+ 32 - HN TYR 22 11.48 +/- 2.16 5.345% * 0.0624% (0.13 0.02 0.39) = 0.006% HB3 ARG+ 47 - HN TYR 22 15.76 +/- 2.11 1.419% * 0.2340% (0.47 0.02 0.02) = 0.006% HB3 LYS+ 58 - HN TYR 22 12.61 +/- 1.37 1.861% * 0.0784% (0.16 0.02 0.02) = 0.003% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 441 (4.21, 8.14, 121.54 ppm): 20 chemical-shift based assignments, quality = 0.425, support = 1.78, residual support = 6.8: O HA LYS+ 99 - HN TYR 100 2.53 +/- 0.33 77.573% * 95.6457% (0.43 10.0 1.78 6.76) = 99.549% kept HA GLU- 101 - HN TYR 100 5.42 +/- 0.32 11.033% * 2.9710% (0.11 1.0 2.21 17.88) = 0.440% kept HA1 GLY 76 - HN TYR 100 27.37 +/-10.40 2.342% * 0.0698% (0.28 1.0 0.02 0.02) = 0.002% HA LYS+ 92 - HN TYR 100 16.05 +/- 3.02 1.417% * 0.1077% (0.43 1.0 0.02 0.02) = 0.002% HB THR 85 - HN TYR 100 20.60 +/- 7.64 1.564% * 0.0864% (0.34 1.0 0.02 0.02) = 0.002% HA THR 85 - HN TYR 100 20.03 +/- 7.94 3.092% * 0.0405% (0.16 1.0 0.02 0.02) = 0.002% HB THR 85 - HN TYR 107 30.71 +/-12.72 0.589% * 0.0891% (0.35 1.0 0.02 0.02) = 0.001% HB THR 2 - HN TYR 100 33.17 +/-10.46 0.396% * 0.1077% (0.43 1.0 0.02 0.02) = 0.001% HA THR 2 - HN TYR 100 32.99 +/-10.39 0.366% * 0.0741% (0.29 1.0 0.02 0.02) = 0.000% HA THR 85 - HN TYR 107 30.91 +/-12.41 0.475% * 0.0418% (0.17 1.0 0.02 0.02) = 0.000% HA LYS+ 99 - HN TYR 107 22.46 +/- 2.59 0.141% * 0.1110% (0.44 1.0 0.02 0.02) = 0.000% HA LYS+ 92 - HN TYR 107 30.88 +/- 6.81 0.117% * 0.1110% (0.44 1.0 0.02 0.02) = 0.000% HB THR 2 - HN TYR 107 40.73 +/-13.94 0.100% * 0.1110% (0.44 1.0 0.02 0.02) = 0.000% HA GLU- 3 - HN TYR 100 31.40 +/- 9.57 0.192% * 0.0568% (0.22 1.0 0.02 0.02) = 0.000% HA GLU- 101 - HN TYR 107 17.71 +/- 1.28 0.256% * 0.0277% (0.11 1.0 0.02 0.02) = 0.000% HA1 GLY 76 - HN TYR 107 37.47 +/-12.64 0.092% * 0.0720% (0.28 1.0 0.02 0.02) = 0.000% HA THR 2 - HN TYR 107 40.46 +/-13.91 0.079% * 0.0764% (0.30 1.0 0.02 0.02) = 0.000% HA GLU- 3 - HN TYR 107 38.74 +/-13.94 0.095% * 0.0585% (0.23 1.0 0.02 0.02) = 0.000% HA ALA 116 - HN TYR 107 31.00 +/- 2.38 0.066% * 0.0720% (0.28 1.0 0.02 0.02) = 0.000% HA ALA 116 - HN TYR 100 48.17 +/- 5.62 0.017% * 0.0698% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 442 (2.87, 8.14, 121.54 ppm): 8 chemical-shift based assignments, quality = 0.383, support = 4.37, residual support = 52.4: O HB3 TYR 100 - HN TYR 100 2.44 +/- 0.50 95.849% * 99.6097% (0.38 10.0 4.37 52.41) = 99.997% kept HB2 ASP- 83 - HN TYR 107 31.09 +/-12.24 1.196% * 0.1083% (0.42 1.0 0.02 0.02) = 0.001% HB2 ASP- 83 - HN TYR 100 21.01 +/- 5.82 0.471% * 0.1051% (0.40 1.0 0.02 0.02) = 0.001% HB3 TYR 100 - HN TYR 107 19.49 +/- 2.46 0.279% * 0.1027% (0.39 1.0 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN TYR 107 32.73 +/-12.28 0.986% * 0.0200% (0.08 1.0 0.02 0.02) = 0.000% HB2 ASP- 54 - HN TYR 107 37.22 +/-12.71 0.572% * 0.0177% (0.07 1.0 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN TYR 100 23.57 +/- 7.38 0.309% * 0.0195% (0.07 1.0 0.02 0.02) = 0.000% HB2 ASP- 54 - HN TYR 100 27.00 +/- 8.36 0.339% * 0.0171% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 443 (8.48, 8.48, 121.48 ppm): 2 diagonal assignments: HN GLU- 89 - HN GLU- 89 (0.23) kept HN ASP- 15 - HN ASP- 15 (0.02) kept Peak 444 (2.18, 8.48, 121.48 ppm): 24 chemical-shift based assignments, quality = 0.327, support = 4.11, residual support = 12.2: QG GLU- 89 - HN GLU- 89 2.94 +/- 0.62 79.108% * 93.0541% (0.33 4.12 12.19) = 99.821% kept QG GLU- 89 - HN ASP- 15 8.47 +/- 2.20 9.341% * 1.0954% (0.12 0.14 0.02) = 0.139% kept QG GLU- 98 - HN GLU- 89 17.38 +/- 4.14 1.335% * 0.4519% (0.33 0.02 0.02) = 0.008% QG GLU- 101 - HN GLU- 89 20.84 +/- 4.96 0.829% * 0.4641% (0.34 0.02 0.02) = 0.005% HG3 GLU- 19 - HN GLU- 89 19.56 +/- 3.16 0.700% * 0.4672% (0.34 0.02 0.02) = 0.004% HB2 GLU- 36 - HN GLU- 89 15.68 +/- 2.42 0.826% * 0.3029% (0.22 0.02 0.02) = 0.003% HB ILE 48 - HN GLU- 89 15.49 +/- 2.06 0.938% * 0.1925% (0.14 0.02 0.02) = 0.002% QG GLU- 98 - HN ASP- 15 19.95 +/- 5.58 1.011% * 0.1620% (0.12 0.02 0.02) = 0.002% HG3 GLU- 19 - HN ASP- 15 14.17 +/- 0.80 0.940% * 0.1675% (0.12 0.02 0.02) = 0.002% HG3 GLU- 36 - HN GLU- 89 16.42 +/- 1.96 0.692% * 0.1925% (0.14 0.02 0.02) = 0.002% HG LEU 68 - HN GLU- 89 23.82 +/- 2.91 0.239% * 0.4519% (0.33 0.02 0.02) = 0.001% HB2 LEU 68 - HN GLU- 89 23.94 +/- 2.24 0.228% * 0.4672% (0.34 0.02 0.02) = 0.001% QG GLU- 101 - HN ASP- 15 22.68 +/- 4.48 0.504% * 0.1663% (0.12 0.02 0.02) = 0.001% HB2 MET 26 - HN GLU- 89 26.29 +/- 2.23 0.156% * 0.4519% (0.33 0.02 0.02) = 0.001% HB2 GLU- 36 - HN ASP- 15 18.08 +/- 2.88 0.567% * 0.1086% (0.08 0.02 0.02) = 0.001% HB ILE 48 - HN ASP- 15 16.53 +/- 2.64 0.843% * 0.0690% (0.05 0.02 0.02) = 0.001% HG LEU 68 - HN ASP- 15 21.94 +/- 2.72 0.334% * 0.1620% (0.12 0.02 0.02) = 0.001% HB2 LEU 68 - HN ASP- 15 21.85 +/- 2.24 0.280% * 0.1675% (0.12 0.02 0.02) = 0.001% HG2 GLU- 3 - HN GLU- 89 30.76 +/- 2.55 0.099% * 0.4323% (0.31 0.02 0.02) = 0.001% HG3 GLU- 3 - HN GLU- 89 30.84 +/- 2.70 0.098% * 0.4323% (0.31 0.02 0.02) = 0.001% HG3 GLU- 36 - HN ASP- 15 18.35 +/- 2.62 0.536% * 0.0690% (0.05 0.02 0.02) = 0.001% HB2 MET 26 - HN ASP- 15 25.32 +/- 2.12 0.166% * 0.1620% (0.12 0.02 0.02) = 0.000% HG2 GLU- 3 - HN ASP- 15 28.28 +/- 1.59 0.118% * 0.1549% (0.11 0.02 0.02) = 0.000% HG3 GLU- 3 - HN ASP- 15 28.55 +/- 1.75 0.112% * 0.1549% (0.11 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 445 (1.86, 8.48, 121.48 ppm): 24 chemical-shift based assignments, quality = 0.0675, support = 2.48, residual support = 12.1: O QB GLU- 89 - HN GLU- 89 3.07 +/- 0.41 61.523% * 83.8240% (0.07 10.0 2.49 12.19) = 99.181% kept HG3 PRO 17 - HN ASP- 15 8.72 +/- 0.31 3.035% * 12.4321% (0.12 1.0 1.70 0.10) = 0.726% kept HB VAL 82 - HN GLU- 89 8.73 +/- 1.79 5.006% * 0.4007% (0.32 1.0 0.02 0.02) = 0.039% QB GLU- 60 - HN ASP- 15 16.59 +/- 3.46 3.968% * 0.1102% (0.09 1.0 0.02 0.02) = 0.008% QB GLU- 89 - HN ASP- 15 8.83 +/- 2.77 13.828% * 0.0300% (0.02 1.0 0.02 0.02) = 0.008% HB VAL 82 - HN ASP- 15 10.13 +/- 1.87 2.760% * 0.1436% (0.12 1.0 0.02 0.02) = 0.008% QB GLU- 60 - HN GLU- 89 15.81 +/- 3.72 0.983% * 0.3076% (0.25 1.0 0.02 0.02) = 0.006% HG3 PRO 17 - HN GLU- 89 16.56 +/- 2.67 0.693% * 0.4088% (0.33 1.0 0.02 0.02) = 0.005% QB LYS+ 32 - HN GLU- 89 17.04 +/- 2.81 0.514% * 0.4007% (0.32 1.0 0.02 0.02) = 0.004% HB VAL 39 - HN GLU- 89 14.92 +/- 4.93 1.537% * 0.1056% (0.08 1.0 0.02 0.02) = 0.003% QB LYS+ 32 - HN ASP- 15 18.02 +/- 3.54 0.890% * 0.1436% (0.12 1.0 0.02 0.02) = 0.002% QB GLU- 98 - HN GLU- 89 16.87 +/- 4.37 0.754% * 0.1590% (0.13 1.0 0.02 0.02) = 0.002% HB2 LYS+ 58 - HN GLU- 89 22.85 +/- 3.39 0.221% * 0.4007% (0.32 1.0 0.02 0.02) = 0.002% HB2 LEU 50 - HN GLU- 89 18.76 +/- 2.31 0.358% * 0.1741% (0.14 1.0 0.02 0.02) = 0.001% QB GLU- 98 - HN ASP- 15 19.50 +/- 5.61 0.829% * 0.0570% (0.05 1.0 0.02 0.02) = 0.001% HB2 LEU 50 - HN ASP- 15 17.37 +/- 2.73 0.652% * 0.0624% (0.05 1.0 0.02 0.02) = 0.001% HB2 LYS+ 58 - HN ASP- 15 21.52 +/- 2.98 0.261% * 0.1436% (0.12 1.0 0.02 0.02) = 0.001% HG2 LYS+ 32 - HN GLU- 89 20.59 +/- 2.36 0.258% * 0.1307% (0.10 1.0 0.02 0.02) = 0.001% HB2 LYS+ 69 - HN GLU- 89 28.53 +/- 2.35 0.094% * 0.2910% (0.23 1.0 0.02 0.02) = 0.001% HB VAL 39 - HN ASP- 15 16.47 +/- 5.36 0.717% * 0.0379% (0.03 1.0 0.02 0.02) = 0.001% HG2 LYS+ 32 - HN ASP- 15 21.49 +/- 3.49 0.453% * 0.0469% (0.04 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN GLU- 89 22.08 +/- 3.13 0.244% * 0.0630% (0.05 1.0 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN ASP- 15 26.80 +/- 2.45 0.113% * 0.1043% (0.08 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ASP- 15 20.78 +/- 3.02 0.309% * 0.0226% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 446 (4.69, 8.48, 121.48 ppm): 10 chemical-shift based assignments, quality = 0.328, support = 3.17, residual support = 9.38: O HA ASN 88 - HN GLU- 89 2.26 +/- 0.01 95.155% * 99.5793% (0.33 10.0 3.17 9.38) = 99.998% kept HA ASN 88 - HN ASP- 15 11.31 +/- 2.31 1.965% * 0.0357% (0.12 1.0 0.02 0.02) = 0.001% HA MET 18 - HN GLU- 89 15.28 +/- 3.06 0.660% * 0.0584% (0.19 1.0 0.02 0.02) = 0.000% HA MET 18 - HN ASP- 15 9.16 +/- 0.62 1.489% * 0.0209% (0.07 1.0 0.02 0.02) = 0.000% HA ASP- 63 - HN GLU- 89 24.05 +/- 3.76 0.103% * 0.0925% (0.30 1.0 0.02 0.02) = 0.000% HA ASP- 52 - HN GLU- 89 22.20 +/- 2.76 0.122% * 0.0463% (0.15 1.0 0.02 0.02) = 0.000% HA SER 27 - HN GLU- 89 26.33 +/- 2.24 0.065% * 0.0862% (0.28 1.0 0.02 0.02) = 0.000% HA ASP- 63 - HN ASP- 15 25.61 +/- 3.81 0.142% * 0.0332% (0.11 1.0 0.02 0.02) = 0.000% HA ASP- 52 - HN ASP- 15 18.87 +/- 2.64 0.217% * 0.0166% (0.05 1.0 0.02 0.02) = 0.000% HA SER 27 - HN ASP- 15 26.17 +/- 2.74 0.082% * 0.0309% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 447 (1.98, 8.48, 121.48 ppm): 22 chemical-shift based assignments, quality = 0.147, support = 0.02, residual support = 0.0365: HG2 PRO 17 - HN ASP- 15 9.02 +/- 0.26 16.329% * 4.8480% (0.12 0.02 0.10) = 20.444% kept HG2 PRO 17 - HN GLU- 89 16.89 +/- 2.67 3.843% * 13.5270% (0.34 0.02 0.02) = 13.425% kept HB ILE 9 - HN GLU- 89 13.45 +/- 3.02 8.105% * 4.6142% (0.12 0.02 0.02) = 9.658% kept QG MET 102 - HN GLU- 89 22.80 +/- 5.90 4.708% * 6.0646% (0.15 0.02 0.02) = 7.373% kept HB2 MET 46 - HN GLU- 89 11.38 +/- 1.68 8.467% * 3.0116% (0.08 0.02 0.02) = 6.585% kept HB ILE 9 - HN ASP- 15 9.93 +/- 2.57 15.394% * 1.6537% (0.04 0.02 0.02) = 6.574% kept HG3 MET 46 - HN GLU- 89 11.27 +/- 2.11 10.392% * 2.3690% (0.06 0.02 0.02) = 6.358% kept HB3 GLU- 36 - HN GLU- 89 15.79 +/- 2.21 3.662% * 6.5843% (0.17 0.02 0.02) = 6.228% kept HB2 LYS+ 33 - HN GLU- 89 20.11 +/- 1.88 1.577% * 9.8227% (0.25 0.02 0.02) = 4.000% kept HB2 GLU- 19 - HN GLU- 89 19.77 +/- 2.99 1.751% * 8.2046% (0.21 0.02 0.02) = 3.711% kept HB2 GLU- 19 - HN ASP- 15 14.70 +/- 0.59 3.787% * 2.9404% (0.07 0.02 0.02) = 2.876% kept HB3 MET 26 - HN GLU- 89 27.21 +/- 2.64 0.678% * 9.8227% (0.25 0.02 0.02) = 1.719% kept HG3 PRO 23 - HN GLU- 89 23.98 +/- 2.44 0.950% * 6.5843% (0.17 0.02 0.02) = 1.615% kept HB3 GLU- 36 - HN ASP- 15 18.19 +/- 2.67 2.621% * 2.3598% (0.06 0.02 0.02) = 1.597% kept HB2 LYS+ 33 - HN ASP- 15 21.26 +/- 2.22 1.657% * 3.5203% (0.09 0.02 0.02) = 1.507% kept HB3 LYS+ 34 - HN GLU- 89 19.65 +/- 2.55 1.773% * 3.0116% (0.08 0.02 0.02) = 1.379% kept HB2 MET 46 - HN ASP- 15 14.28 +/- 1.83 4.700% * 1.0793% (0.03 0.02 0.02) = 1.310% kept HG3 MET 46 - HN ASP- 15 13.94 +/- 1.71 4.788% * 0.8490% (0.02 0.02 0.02) = 1.050% kept HB3 MET 26 - HN ASP- 15 26.32 +/- 2.79 0.888% * 3.5203% (0.09 0.02 0.02) = 0.808% kept QG MET 102 - HN ASP- 15 24.12 +/- 5.67 1.281% * 2.1735% (0.05 0.02 0.02) = 0.719% kept HG3 PRO 23 - HN ASP- 15 23.05 +/- 1.53 0.986% * 2.3598% (0.06 0.02 0.02) = 0.601% kept HB3 LYS+ 34 - HN ASP- 15 19.36 +/- 1.92 1.662% * 1.0793% (0.03 0.02 0.02) = 0.463% kept Distance limit 4.03 A violated in 20 structures by 3.17 A, eliminated. Peak unassigned. Peak 448 (2.78, 8.48, 121.48 ppm): 6 chemical-shift based assignments, quality = 0.337, support = 4.16, residual support = 9.38: QB ASN 88 - HN GLU- 89 3.62 +/- 0.13 84.101% * 98.8877% (0.34 4.16 9.38) = 99.967% kept QB ASN 88 - HN ASP- 15 9.89 +/- 2.16 12.796% * 0.1703% (0.12 0.02 0.02) = 0.026% HG2 GLU- 36 - HN GLU- 89 16.50 +/- 1.86 1.014% * 0.2150% (0.15 0.02 0.02) = 0.003% HB2 ASP- 6 - HN GLU- 89 23.70 +/- 2.40 0.352% * 0.4785% (0.34 0.02 0.02) = 0.002% HB2 ASP- 6 - HN ASP- 15 19.38 +/- 1.81 0.622% * 0.1715% (0.12 0.02 0.02) = 0.001% HG2 GLU- 36 - HN ASP- 15 18.17 +/- 2.48 1.114% * 0.0770% (0.05 0.02 0.02) = 0.001% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 449 (3.94, 8.48, 121.48 ppm): 14 chemical-shift based assignments, quality = 0.271, support = 1.74, residual support = 1.23: QA GLY 87 - HN GLU- 89 4.97 +/- 0.13 55.420% * 56.8468% (0.26 1.92 1.50) = 78.368% kept QA GLY 86 - HN GLU- 89 6.85 +/- 0.41 21.604% * 39.9594% (0.31 1.12 0.24) = 21.474% kept HA GLU- 36 - HN GLU- 89 15.47 +/- 3.29 2.791% * 0.6212% (0.27 0.02 0.02) = 0.043% QA GLY 87 - HN ASP- 15 11.87 +/- 2.55 6.784% * 0.2125% (0.09 0.02 0.02) = 0.036% QA GLY 86 - HN ASP- 15 12.74 +/- 2.48 4.873% * 0.2567% (0.11 0.02 0.02) = 0.031% HA GLU- 36 - HN ASP- 15 17.14 +/- 3.84 1.978% * 0.2226% (0.10 0.02 0.02) = 0.011% HD3 PRO 23 - HN GLU- 89 22.37 +/- 2.28 0.697% * 0.5019% (0.22 0.02 0.02) = 0.009% HA2 GLY 76 - HN GLU- 89 22.13 +/- 2.30 0.733% * 0.4705% (0.21 0.02 0.02) = 0.009% HA2 GLY 76 - HN ASP- 15 17.09 +/- 2.16 1.746% * 0.1686% (0.07 0.02 0.02) = 0.007% HA LEU 28 - HN GLU- 89 22.79 +/- 2.59 0.637% * 0.2394% (0.10 0.02 0.02) = 0.004% HD3 PRO 23 - HN ASP- 15 21.03 +/- 1.37 0.782% * 0.1799% (0.08 0.02 0.02) = 0.004% HA LEU 28 - HN ASP- 15 22.68 +/- 3.21 1.018% * 0.0858% (0.04 0.02 0.02) = 0.002% HB3 SER 27 - HN GLU- 89 26.07 +/- 2.13 0.407% * 0.1727% (0.08 0.02 0.02) = 0.002% HB3 SER 27 - HN ASP- 15 26.16 +/- 2.84 0.530% * 0.0619% (0.03 0.02 0.02) = 0.001% Distance limit 4.72 A violated in 0 structures by 0.15 A, kept. Peak 450 (4.18, 8.48, 121.48 ppm): 24 chemical-shift based assignments, quality = 0.229, support = 3.74, residual support = 12.2: O HA GLU- 89 - HN GLU- 89 2.49 +/- 0.31 55.163% * 93.6954% (0.23 10.0 3.75 12.19) = 97.430% kept HB THR 14 - HN ASP- 15 3.42 +/- 0.50 26.337% * 5.1121% (0.07 1.0 3.45 12.03) = 2.538% kept HA GLU- 89 - HN ASP- 15 9.82 +/- 3.10 3.986% * 0.2271% (0.08 1.0 0.14 0.02) = 0.017% HB THR 14 - HN GLU- 89 9.58 +/- 2.33 3.976% * 0.0827% (0.21 1.0 0.02 0.02) = 0.006% HA VAL 84 - HN GLU- 89 8.32 +/- 1.59 2.734% * 0.0561% (0.14 1.0 0.02 0.02) = 0.003% HA THR 85 - HN GLU- 89 9.99 +/- 1.41 1.214% * 0.1223% (0.30 1.0 0.02 0.02) = 0.003% HA GLU- 98 - HN GLU- 89 19.04 +/- 4.75 0.644% * 0.0664% (0.17 1.0 0.02 0.02) = 0.001% HA LYS+ 92 - HN GLU- 89 9.21 +/- 1.21 1.785% * 0.0210% (0.05 1.0 0.02 0.02) = 0.001% HA LEU 37 - HN GLU- 89 16.68 +/- 3.33 0.311% * 0.0937% (0.23 1.0 0.02 0.02) = 0.001% HA THR 85 - HN ASP- 15 16.17 +/- 2.42 0.277% * 0.0438% (0.11 1.0 0.02 0.02) = 0.000% HA VAL 84 - HN ASP- 15 13.25 +/- 2.42 0.598% * 0.0201% (0.05 1.0 0.02 0.02) = 0.000% HA LYS+ 92 - HN ASP- 15 14.29 +/- 4.73 1.576% * 0.0075% (0.02 1.0 0.02 0.02) = 0.000% HA1 GLY 76 - HN GLU- 89 22.84 +/- 2.26 0.084% * 0.0882% (0.22 1.0 0.02 0.02) = 0.000% HA LYS+ 99 - HN GLU- 89 19.97 +/- 4.10 0.310% * 0.0210% (0.05 1.0 0.02 0.02) = 0.000% HA1 GLY 76 - HN ASP- 15 17.81 +/- 2.04 0.188% * 0.0316% (0.08 1.0 0.02 0.02) = 0.000% HA LEU 37 - HN ASP- 15 18.43 +/- 2.26 0.163% * 0.0336% (0.08 1.0 0.02 0.02) = 0.000% HA GLU- 98 - HN ASP- 15 22.05 +/- 5.40 0.193% * 0.0238% (0.06 1.0 0.02 0.02) = 0.000% HA THR 2 - HN GLU- 89 31.05 +/- 2.23 0.032% * 0.0827% (0.21 1.0 0.02 0.02) = 0.000% HA LYS+ 99 - HN ASP- 15 22.64 +/- 5.60 0.283% * 0.0075% (0.02 1.0 0.02 0.02) = 0.000% HA THR 2 - HN ASP- 15 27.98 +/- 1.54 0.042% * 0.0297% (0.07 1.0 0.02 0.02) = 0.000% HA LYS+ 118 - HN GLU- 89 60.09 +/-15.46 0.011% * 0.0772% (0.19 1.0 0.02 0.02) = 0.000% HB THR 2 - HN GLU- 89 31.49 +/- 1.99 0.029% * 0.0210% (0.05 1.0 0.02 0.02) = 0.000% HA LYS+ 118 - HN ASP- 15 59.00 +/-16.81 0.018% * 0.0277% (0.07 1.0 0.02 0.02) = 0.000% HB THR 2 - HN ASP- 15 28.28 +/- 2.44 0.044% * 0.0075% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 451 (3.33, 7.61, 121.44 ppm): 4 chemical-shift based assignments, quality = 0.919, support = 5.51, residual support = 74.6: O QB TYR 77 - HN TYR 77 2.02 +/- 0.16 87.937% * 70.1231% (0.92 10.0 5.54 75.27) = 97.277% kept HD2 ARG+ 74 - HN TYR 77 6.75 +/- 0.94 6.686% * 15.0020% (0.87 1.0 4.55 52.22) = 1.582% kept HA ARG+ 74 - HN TYR 77 5.58 +/- 0.64 4.869% * 14.8463% (0.80 1.0 4.88 52.22) = 1.140% kept HB2 HIS 80 - HN TYR 77 11.65 +/- 0.58 0.508% * 0.0285% (0.37 1.0 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 452 (9.25, 7.61, 121.44 ppm): 3 chemical-shift based assignments, quality = 0.996, support = 5.99, residual support = 30.2: T HN GLY 76 - HN TYR 77 2.21 +/- 0.19 84.957% * 50.2004% (1.00 10.00 6.43 34.57) = 85.989% kept T HN ASP- 6 - HN TYR 77 4.81 +/- 0.95 13.966% * 49.7561% (0.99 10.00 3.26 3.18) = 14.011% kept HN HIS 80 - HN TYR 77 9.75 +/- 0.49 1.077% * 0.0435% (0.87 1.00 0.02 0.02) = 0.001% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 453 (7.60, 7.61, 121.44 ppm): 1 diagonal assignment: HN TYR 77 - HN TYR 77 (0.99) kept Peak 454 (4.45, 7.61, 121.44 ppm): 6 chemical-shift based assignments, quality = 0.895, support = 5.27, residual support = 75.3: O HA TYR 77 - HN TYR 77 2.86 +/- 0.07 97.796% * 99.7329% (0.89 10.0 5.27 75.27) = 99.998% kept HA MET 102 - HN TYR 77 28.83 +/- 9.84 0.727% * 0.0997% (0.89 1.0 0.02 0.02) = 0.001% HA ASP- 30 - HN TYR 77 16.01 +/- 1.58 0.626% * 0.0929% (0.83 1.0 0.02 0.02) = 0.001% HA SER 103 - HN TYR 77 30.51 +/- 9.83 0.421% * 0.0220% (0.20 1.0 0.02 0.02) = 0.000% HA ASP- 44 - HN TYR 77 22.53 +/- 1.62 0.211% * 0.0277% (0.25 1.0 0.02 0.02) = 0.000% HA TYR 107 - HN TYR 77 37.01 +/-12.39 0.219% * 0.0248% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 455 (6.93, 7.61, 121.44 ppm): 3 chemical-shift based assignments, quality = 0.995, support = 5.86, residual support = 75.2: QD TYR 77 - HN TYR 77 2.87 +/- 0.41 92.045% * 98.4760% (1.00 5.87 75.27) = 99.886% kept QD TYR 22 - HN TYR 77 6.98 +/- 0.90 7.580% * 1.3603% (0.98 0.08 0.02) = 0.114% kept HD22 ASN 88 - HN TYR 77 19.59 +/- 2.38 0.374% * 0.1637% (0.49 0.02 0.02) = 0.001% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 456 (3.92, 7.61, 121.44 ppm): 8 chemical-shift based assignments, quality = 0.995, support = 4.19, residual support = 34.6: O HA2 GLY 76 - HN TYR 77 3.29 +/- 0.16 91.829% * 99.6544% (1.00 10.0 4.19 34.57) = 99.994% kept HD3 PRO 23 - HN TYR 77 10.03 +/- 1.05 4.024% * 0.0990% (0.99 1.0 0.02 0.02) = 0.004% HB3 SER 27 - HN TYR 77 15.87 +/- 1.48 0.946% * 0.0800% (0.80 1.0 0.02 0.02) = 0.001% QA GLY 86 - HN TYR 77 21.86 +/- 1.43 0.333% * 0.0800% (0.80 1.0 0.02 0.02) = 0.000% HA VAL 38 - HN TYR 77 17.19 +/- 2.91 0.883% * 0.0249% (0.25 1.0 0.02 0.02) = 0.000% HA GLU- 36 - HN TYR 77 16.91 +/- 2.17 0.805% * 0.0222% (0.22 1.0 0.02 0.02) = 0.000% HA LYS+ 33 - HN TYR 77 16.77 +/- 1.21 0.779% * 0.0198% (0.20 1.0 0.02 0.02) = 0.000% QA GLY 87 - HN TYR 77 20.67 +/- 1.63 0.402% * 0.0198% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 457 (0.80, 7.61, 121.44 ppm): 3 chemical-shift based assignments, quality = 0.865, support = 6.77, residual support = 18.8: QD2 LEU 7 - HN TYR 77 2.70 +/- 0.93 92.811% * 99.4548% (0.87 6.77 18.77) = 99.978% kept QD2 LEU 28 - HN TYR 77 11.13 +/- 1.93 3.990% * 0.3126% (0.92 0.02 0.02) = 0.014% QD2 LEU 61 - HN TYR 77 14.01 +/- 2.96 3.200% * 0.2326% (0.69 0.02 0.02) = 0.008% Distance limit 3.55 A violated in 0 structures by 0.13 A, kept. Peak 458 (4.34, 7.61, 121.44 ppm): 9 chemical-shift based assignments, quality = 0.724, support = 3.58, residual support = 10.1: HA ASP- 75 - HN TYR 77 3.57 +/- 0.33 81.713% * 96.1319% (0.72 3.59 10.10) = 99.888% kept HA LYS+ 69 - HN TYR 77 10.07 +/- 1.28 4.613% * 0.7364% (1.00 0.02 0.02) = 0.043% HA ASP- 55 - HN TYR 77 8.96 +/- 1.45 7.494% * 0.3592% (0.49 0.02 0.02) = 0.034% HA ASN 29 - HN TYR 77 16.94 +/- 1.60 1.096% * 0.7234% (0.98 0.02 0.02) = 0.010% HA LYS+ 66 - HN TYR 77 16.42 +/- 0.78 0.910% * 0.7364% (1.00 0.02 0.02) = 0.009% HB2 SER 67 - HN TYR 77 12.41 +/- 1.06 2.202% * 0.3034% (0.41 0.02 0.02) = 0.008% HA ALA 65 - HN TYR 77 19.36 +/- 1.00 0.577% * 0.5070% (0.69 0.02 0.02) = 0.004% HA SER 95 - HN TYR 77 25.52 +/- 6.41 0.572% * 0.3883% (0.52 0.02 0.02) = 0.003% HA VAL 82 - HN TYR 77 16.95 +/- 0.74 0.823% * 0.1139% (0.15 0.02 0.02) = 0.001% Distance limit 4.09 A violated in 0 structures by 0.03 A, kept. Peak 459 (8.80, 7.61, 121.44 ppm): 2 chemical-shift based assignments, quality = 0.944, support = 5.22, residual support = 39.7: T HN ARG+ 78 - HN TYR 77 4.54 +/- 0.08 97.860% * 99.9815% (0.94 10.00 5.22 39.74) = 100.000% kept HN THR 62 - HN TYR 77 16.80 +/- 1.44 2.140% * 0.0185% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.01 A, kept. Peak 460 (4.21, 7.61, 121.44 ppm): 10 chemical-shift based assignments, quality = 0.685, support = 4.19, residual support = 34.6: O HA1 GLY 76 - HN TYR 77 3.38 +/- 0.17 89.495% * 99.1068% (0.69 10.0 4.19 34.57) = 99.987% kept HB THR 2 - HN TYR 77 12.27 +/- 2.22 2.920% * 0.1430% (0.99 1.0 0.02 0.02) = 0.005% HA LYS+ 99 - HN TYR 77 26.09 +/- 8.40 1.534% * 0.1430% (0.99 1.0 0.02 0.02) = 0.002% HA THR 2 - HN TYR 77 12.60 +/- 1.37 2.089% * 0.1048% (0.72 1.0 0.02 0.02) = 0.002% HA GLU- 3 - HN TYR 77 12.37 +/- 0.94 1.960% * 0.0702% (0.49 1.0 0.02 0.02) = 0.002% HA LYS+ 92 - HN TYR 77 22.88 +/- 3.51 0.367% * 0.1430% (0.99 1.0 0.02 0.02) = 0.001% HA GLU- 101 - HN TYR 77 27.96 +/- 9.30 0.936% * 0.0321% (0.22 1.0 0.02 0.02) = 0.000% HB THR 85 - HN TYR 77 24.63 +/- 1.07 0.240% * 0.1103% (0.76 1.0 0.02 0.02) = 0.000% HA ALA 116 - HN TYR 77 57.93 +/-19.21 0.223% * 0.0875% (0.61 1.0 0.02 0.02) = 0.000% HA THR 85 - HN TYR 77 24.79 +/- 0.96 0.236% * 0.0593% (0.41 1.0 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 461 (5.15, 7.61, 121.44 ppm): 2 chemical-shift based assignments, quality = 0.975, support = 4.84, residual support = 18.8: HA LEU 7 - HN TYR 77 3.77 +/- 0.85 88.564% * 92.0333% (0.98 4.89 18.77) = 98.895% kept HA PHE 51 - HN TYR 77 8.30 +/- 0.74 11.436% * 7.9667% (0.72 0.57 18.43) = 1.105% kept Distance limit 4.58 A violated in 0 structures by 0.06 A, kept. Peak 462 (1.29, 7.61, 121.44 ppm): 11 chemical-shift based assignments, quality = 0.772, support = 2.51, residual support = 5.59: HG13 ILE 79 - HN TYR 77 6.23 +/- 1.47 29.082% * 55.4102% (0.83 2.81 6.38) = 77.250% kept QG2 THR 10 - HN TYR 77 8.58 +/- 0.80 9.543% * 26.2198% (0.78 1.42 0.59) = 11.995% kept HG LEU 50 - HN TYR 77 8.15 +/- 1.53 14.161% * 13.0213% (0.31 1.79 6.72) = 8.840% kept HG LEU 31 - HN TYR 77 9.49 +/- 1.37 9.031% * 2.8519% (0.17 0.69 0.02) = 1.235% kept QG LYS+ 21 - HN TYR 77 8.42 +/- 1.50 12.951% * 0.4558% (0.96 0.02 0.02) = 0.283% kept QG LYS+ 99 - HN TYR 77 23.44 +/- 8.12 7.872% * 0.3945% (0.83 0.02 0.02) = 0.149% kept HB3 LEU 31 - HN TYR 77 10.88 +/- 1.63 6.051% * 0.4723% (1.00 0.02 0.02) = 0.137% kept HB3 LYS+ 21 - HN TYR 77 9.86 +/- 1.46 7.722% * 0.1458% (0.31 0.02 0.02) = 0.054% HG12 ILE 48 - HN TYR 77 15.09 +/- 1.88 2.313% * 0.3244% (0.69 0.02 0.02) = 0.036% QG LYS+ 92 - HN TYR 77 21.64 +/- 3.80 0.760% * 0.3430% (0.72 0.02 0.02) = 0.013% QB ALA 116 - HN TYR 77 48.15 +/-15.72 0.514% * 0.3610% (0.76 0.02 0.02) = 0.009% Distance limit 4.65 A violated in 0 structures by 0.62 A, kept. Peak 465 (6.82, 7.61, 121.44 ppm): 1 chemical-shift based assignment, quality = 0.249, support = 4.41, residual support = 75.3: QE TYR 77 - HN TYR 77 5.09 +/- 0.37 100.000% *100.0000% (0.25 4.41 75.27) = 100.000% kept Distance limit 4.83 A violated in 0 structures by 0.32 A, kept. Peak 466 (2.64, 8.35, 121.42 ppm): 6 chemical-shift based assignments, quality = 0.346, support = 2.2, residual support = 4.13: O QB ASP- 105 - HN ASP- 105 2.81 +/- 0.25 94.314% * 99.6339% (0.35 10.0 2.20 4.13) = 99.995% kept QB MET 102 - HN ASP- 105 8.01 +/- 0.76 4.681% * 0.0849% (0.29 1.0 0.02 0.02) = 0.004% HE2 LYS+ 32 - HN ASP- 105 30.03 +/- 9.51 0.276% * 0.0890% (0.31 1.0 0.02 0.02) = 0.000% QB ASP- 112 - HN ASP- 105 21.19 +/- 1.17 0.228% * 0.0807% (0.28 1.0 0.02 0.02) = 0.000% HB3 ASP- 70 - HN ASP- 105 34.46 +/-11.07 0.164% * 0.0807% (0.28 1.0 0.02 0.02) = 0.000% HB2 ASP- 75 - HN ASP- 105 35.22 +/-12.68 0.337% * 0.0309% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 467 (4.59, 8.35, 121.42 ppm): 4 chemical-shift based assignments, quality = 0.365, support = 1.93, residual support = 4.13: O HA ASP- 105 - HN ASP- 105 2.81 +/- 0.11 99.310% * 99.8224% (0.36 10.0 1.93 4.13) = 100.000% kept HA ASP- 112 - HN ASP- 105 23.56 +/- 1.19 0.177% * 0.1033% (0.36 1.0 0.02 0.02) = 0.000% HA THR 42 - HN ASP- 105 28.38 +/-10.98 0.469% * 0.0168% (0.06 1.0 0.02 0.02) = 0.000% HA TRP 117 - HN ASP- 105 39.26 +/- 3.64 0.044% * 0.0574% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 468 (8.35, 8.35, 121.42 ppm): 1 diagonal assignment: HN ASP- 105 - HN ASP- 105 (0.38) kept Peak 469 (4.77, 8.35, 121.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 470 (3.85, 8.35, 121.42 ppm): 11 chemical-shift based assignments, quality = 0.318, support = 0.219, residual support = 0.212: QB SER 103 - HN ASP- 105 5.90 +/- 0.53 61.499% * 65.9990% (0.32 0.23 0.22) = 97.137% kept HB THR 41 - HN ASP- 105 29.60 +/-10.89 9.075% * 4.5430% (0.25 0.02 0.02) = 0.987% kept HA1 GLY 108 - HN ASP- 105 11.08 +/- 0.78 10.777% * 2.6357% (0.14 0.02 0.02) = 0.680% kept HA VAL 39 - HN ASP- 105 30.54 +/-10.67 3.237% * 3.9759% (0.22 0.02 0.02) = 0.308% kept HB3 SER 45 - HN ASP- 105 27.27 +/-11.70 7.924% * 1.5635% (0.09 0.02 0.02) = 0.296% kept QB SER 95 - HN ASP- 105 21.45 +/- 3.36 1.726% * 4.5430% (0.25 0.02 0.02) = 0.188% kept HD2 PRO 17 - HN ASP- 105 31.21 +/- 8.29 0.849% * 6.2982% (0.35 0.02 0.02) = 0.128% kept HA1 GLY 64 - HN ASP- 105 32.09 +/-10.02 0.871% * 4.5430% (0.25 0.02 0.02) = 0.095% HA LEU 68 - HN ASP- 105 32.40 +/-10.47 1.955% * 1.5635% (0.09 0.02 0.02) = 0.073% HB3 SER 67 - HN ASP- 105 33.66 +/-10.84 1.115% * 2.1675% (0.12 0.02 0.02) = 0.058% QB SER 113 - HN ASP- 105 23.86 +/- 1.26 0.973% * 2.1675% (0.12 0.02 0.02) = 0.050% Distance limit 5.46 A violated in 0 structures by 0.44 A, kept. Not enough support, support cutoff is 0.39 Peak unassigned. Peak 471 (8.95, 8.96, 121.13 ppm): 1 diagonal assignment: HN SER 27 - HN SER 27 (0.63) kept Peak 472 (4.25, 8.96, 121.13 ppm): 9 chemical-shift based assignments, quality = 0.68, support = 5.62, residual support = 95.3: O HA MET 26 - HN SER 27 3.42 +/- 0.42 81.925% * 99.5839% (0.68 10.0 5.62 95.27) = 99.989% kept HA GLU- 3 - HN SER 27 8.57 +/- 1.14 8.068% * 0.0450% (0.31 1.0 0.02 0.02) = 0.004% HA LEU 71 - HN SER 27 9.62 +/- 0.71 4.009% * 0.0872% (0.60 1.0 0.02 0.02) = 0.004% HA LEU 35 - HN SER 27 11.30 +/- 1.59 3.321% * 0.0310% (0.21 1.0 0.02 0.02) = 0.001% HB THR 62 - HN SER 27 13.66 +/- 1.36 1.513% * 0.0199% (0.14 1.0 0.02 0.02) = 0.000% HA GLU- 94 - HN SER 27 27.43 +/- 6.72 0.293% * 0.0996% (0.68 1.0 0.02 0.02) = 0.000% HA GLU- 101 - HN SER 27 29.11 +/- 8.35 0.307% * 0.0768% (0.52 1.0 0.02 0.02) = 0.000% HA ALA 116 - HN SER 27 57.75 +/-18.57 0.303% * 0.0343% (0.23 1.0 0.02 0.02) = 0.000% HB THR 85 - HN SER 27 24.41 +/- 1.89 0.261% * 0.0224% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.55 A, kept. Peak 473 (2.93, 8.96, 121.13 ppm): 12 chemical-shift based assignments, quality = 0.322, support = 6.09, residual support = 78.6: HG2 MET 26 - HN SER 27 2.66 +/- 1.03 52.221% * 67.0481% (0.31 7.13 95.27) = 80.870% kept HB2 ASP- 30 - HN SER 27 3.23 +/- 0.74 39.601% * 20.5641% (0.39 1.73 8.35) = 18.809% kept HB2 ASP- 63 - HN SER 27 10.25 +/- 0.86 1.222% * 4.2422% (0.39 0.36 0.02) = 0.120% kept HD3 LYS+ 33 - HN SER 27 10.95 +/- 1.55 1.177% * 3.2054% (0.62 0.17 0.02) = 0.087% HE2 LYS+ 33 - HN SER 27 10.18 +/- 1.70 1.150% * 3.2054% (0.62 0.17 0.02) = 0.085% HE3 LYS+ 58 - HN SER 27 13.40 +/- 3.14 1.407% * 0.3764% (0.62 0.02 0.02) = 0.012% HB2 ASP- 70 - HN SER 27 8.71 +/- 1.07 1.877% * 0.2376% (0.39 0.02 0.02) = 0.010% HB2 PHE 51 - HN SER 27 14.85 +/- 1.25 0.397% * 0.2883% (0.47 0.02 0.02) = 0.003% HD3 ARG+ 74 - HN SER 27 13.36 +/- 1.72 0.624% * 0.1295% (0.21 0.02 0.02) = 0.002% HB3 PHE 16 - HN SER 27 24.83 +/- 3.06 0.102% * 0.2883% (0.47 0.02 0.02) = 0.001% HB2 ASP- 55 - HN SER 27 20.33 +/- 1.20 0.150% * 0.1432% (0.23 0.02 0.02) = 0.000% HB3 TYR 107 - HN SER 27 36.41 +/-12.82 0.073% * 0.2715% (0.44 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 474 (3.91, 8.96, 121.13 ppm): 6 chemical-shift based assignments, quality = 0.676, support = 6.74, residual support = 19.6: O HB3 SER 27 - HN SER 27 2.95 +/- 0.31 79.055% * 87.5278% (0.68 10.0 6.84 20.21) = 97.029% kept HD3 PRO 23 - HN SER 27 5.37 +/- 0.94 17.252% * 12.2694% (0.55 1.0 3.47 0.11) = 2.968% kept HA LYS+ 33 - HN SER 27 10.25 +/- 1.30 2.286% * 0.0396% (0.31 1.0 0.02 0.02) = 0.001% HA2 GLY 76 - HN SER 27 16.08 +/- 1.29 0.547% * 0.0738% (0.57 1.0 0.02 0.02) = 0.001% HA VAL 38 - HN SER 27 15.24 +/- 1.69 0.667% * 0.0465% (0.36 1.0 0.02 0.02) = 0.000% QA GLY 86 - HN SER 27 23.36 +/- 2.12 0.193% * 0.0430% (0.33 1.0 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 475 (2.45, 8.96, 121.13 ppm): 5 chemical-shift based assignments, quality = 0.106, support = 6.22, residual support = 95.3: HG3 MET 26 - HN SER 27 3.05 +/- 0.82 98.384% * 95.6166% (0.11 6.22 95.27) = 99.982% kept HB3 ASP- 83 - HN SER 27 23.50 +/- 1.69 0.347% * 1.7860% (0.62 0.02 0.02) = 0.007% HB3 ASP- 54 - HN SER 27 19.41 +/- 1.79 0.638% * 0.8928% (0.31 0.02 0.02) = 0.006% HB3 ASP- 90 - HN SER 27 25.20 +/- 2.05 0.287% * 1.2079% (0.42 0.02 0.02) = 0.004% QB ASP- 15 - HN SER 27 23.60 +/- 2.24 0.344% * 0.4966% (0.17 0.02 0.02) = 0.002% Distance limit 4.01 A violated in 0 structures by 0.02 A, kept. Peak 476 (4.39, 8.96, 121.13 ppm): 8 chemical-shift based assignments, quality = 0.116, support = 1.21, residual support = 0.918: HB2 SER 67 - HN SER 27 3.76 +/- 1.53 63.819% * 68.7722% (0.11 1.25 0.95) = 96.746% kept HA VAL 4 - HN SER 27 7.62 +/- 0.86 15.690% * 3.4815% (0.33 0.02 0.02) = 1.204% kept HA ASP- 70 - HN SER 27 10.31 +/- 0.73 4.786% * 6.9026% (0.66 0.02 0.02) = 0.728% kept HA1 GLY 59 - HN SER 27 10.36 +/- 2.79 9.163% * 3.2067% (0.31 0.02 0.02) = 0.648% kept HA LYS+ 58 - HN SER 27 13.07 +/- 2.48 3.294% * 5.9742% (0.57 0.02 0.02) = 0.434% kept HA ARG+ 110 - HN SER 27 41.93 +/-15.09 0.732% * 6.7659% (0.65 0.02 0.02) = 0.109% kept HA GLN 56 - HN SER 27 17.87 +/- 1.39 1.150% * 3.4815% (0.33 0.02 0.02) = 0.088% HB THR 42 - HN SER 27 17.01 +/- 1.94 1.366% * 1.4155% (0.14 0.02 0.02) = 0.043% Distance limit 4.33 A violated in 1 structures by 0.25 A, kept. Not enough quality. Peak unassigned. Peak 477 (2.19, 8.96, 121.13 ppm): 13 chemical-shift based assignments, quality = 0.669, support = 5.65, residual support = 85.0: HB2 MET 26 - HN SER 27 2.63 +/- 0.89 52.109% * 62.6034% (0.68 6.11 95.27) = 88.947% kept HG LEU 68 - HN SER 27 6.08 +/- 1.46 12.589% * 22.5210% (0.68 2.20 3.44) = 7.730% kept HG2 PRO 23 - HN SER 27 4.18 +/- 1.31 20.370% * 3.6013% (0.17 1.40 0.11) = 2.000% kept HB2 LEU 68 - HN SER 27 7.01 +/- 1.06 4.928% * 8.9256% (0.65 0.91 3.44) = 1.199% kept HG2 GLU- 3 - HN SER 27 9.58 +/- 2.16 3.032% * 1.1327% (0.69 0.11 0.02) = 0.094% HG3 GLU- 3 - HN SER 27 9.60 +/- 2.15 2.353% * 0.2066% (0.69 0.02 0.02) = 0.013% HG3 GLU- 19 - HN SER 27 17.91 +/- 2.77 1.599% * 0.1954% (0.65 0.02 0.02) = 0.009% HG3 GLU- 36 - HN SER 27 13.45 +/- 1.34 0.760% * 0.1337% (0.44 0.02 0.02) = 0.003% HB2 GLU- 36 - HN SER 27 13.58 +/- 1.61 0.897% * 0.0849% (0.28 0.02 0.02) = 0.002% HB ILE 48 - HN SER 27 12.36 +/- 1.59 0.879% * 0.0460% (0.15 0.02 0.02) = 0.001% QG GLU- 89 - HN SER 27 21.14 +/- 1.88 0.167% * 0.2048% (0.68 0.02 0.02) = 0.001% QG GLU- 101 - HN SER 27 26.06 +/- 8.03 0.190% * 0.1792% (0.60 0.02 0.02) = 0.001% QG GLU- 98 - HN SER 27 25.16 +/- 7.14 0.129% * 0.1654% (0.55 0.02 0.02) = 0.001% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 478 (5.20, 8.96, 121.13 ppm): 1 chemical-shift based assignment, quality = 0.136, support = 0.02, residual support = 0.02: HA LEU 50 - HN SER 27 11.35 +/- 1.22 100.000% *100.0000% (0.14 0.02 0.02) = 100.000% kept Distance limit 4.39 A violated in 20 structures by 6.96 A, eliminated. Peak unassigned. Peak 479 (4.68, 8.96, 121.13 ppm): 7 chemical-shift based assignments, quality = 0.676, support = 6.3, residual support = 20.1: O HA SER 27 - HN SER 27 2.85 +/- 0.05 69.493% * 97.7324% (0.68 10.0 6.33 20.21) = 99.203% kept HA SER 67 - HN SER 27 4.33 +/- 0.91 26.777% * 2.0312% (0.15 1.0 1.85 0.95) = 0.794% kept HA MET 18 - HN SER 27 19.15 +/- 2.71 0.684% * 0.0933% (0.65 1.0 0.02 0.02) = 0.001% HA ASP- 63 - HN SER 27 11.23 +/- 0.49 1.151% * 0.0480% (0.33 1.0 0.02 0.02) = 0.001% HA LEU 61 - HN SER 27 12.17 +/- 1.44 1.064% * 0.0220% (0.15 1.0 0.02 0.02) = 0.000% HA ASP- 52 - HN SER 27 13.41 +/- 1.34 0.726% * 0.0133% (0.09 1.0 0.02 0.02) = 0.000% HA ASN 88 - HN SER 27 25.47 +/- 2.36 0.105% * 0.0598% (0.42 1.0 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 480 (2.00, 8.96, 121.13 ppm): 13 chemical-shift based assignments, quality = 0.662, support = 6.17, residual support = 94.9: HB3 MET 26 - HN SER 27 3.22 +/- 0.69 76.712% * 95.7016% (0.66 6.19 95.27) = 99.660% kept HB3 LYS+ 34 - HN SER 27 8.07 +/- 1.66 9.275% * 2.4885% (0.55 0.19 0.02) = 0.313% kept HB2 GLU- 19 - HN SER 27 16.73 +/- 3.06 2.171% * 0.3196% (0.68 0.02 0.02) = 0.009% HB2 LYS+ 33 - HN SER 27 8.87 +/- 1.12 5.332% * 0.0561% (0.12 0.02 0.02) = 0.004% HB ILE 9 - HN SER 27 17.51 +/- 1.58 0.674% * 0.2957% (0.63 0.02 0.02) = 0.003% HG3 GLU- 60 - HN SER 27 14.28 +/- 0.95 1.133% * 0.1685% (0.36 0.02 0.02) = 0.003% HG3 MET 46 - HN SER 27 17.61 +/- 2.17 0.745% * 0.2326% (0.50 0.02 0.02) = 0.002% HB ILE 79 - HN SER 27 13.30 +/- 2.10 1.619% * 0.0713% (0.15 0.02 0.02) = 0.002% QG MET 102 - HN SER 27 27.33 +/- 8.10 0.343% * 0.3140% (0.67 0.02 0.02) = 0.001% HG2 PRO 17 - HN SER 27 21.29 +/- 3.37 0.393% * 0.1814% (0.39 0.02 0.02) = 0.001% QB LYS+ 99 - HN SER 27 24.42 +/- 6.85 0.528% * 0.0713% (0.15 0.02 0.02) = 0.001% QB MET 18 - HN SER 27 15.84 +/- 1.89 0.840% * 0.0434% (0.09 0.02 0.02) = 0.000% HB VAL 114 - HN SER 27 51.82 +/-17.25 0.236% * 0.0561% (0.12 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 481 (8.07, 8.96, 121.13 ppm): 7 chemical-shift based assignments, quality = 0.662, support = 1.96, residual support = 8.3: T HN ASP- 30 - HN SER 27 3.98 +/- 0.52 74.602% * 96.8097% (0.66 10.00 1.97 8.35) = 99.481% kept HN LEU 35 - HN SER 27 9.38 +/- 1.46 12.765% * 2.9230% (0.55 1.00 0.72 0.02) = 0.514% kept HN LEU 71 - HN SER 27 7.71 +/- 0.63 10.725% * 0.0202% (0.14 1.00 0.02 0.02) = 0.003% HN ASP- 54 - HN SER 27 17.26 +/- 1.63 0.974% * 0.0700% (0.47 1.00 0.02 0.02) = 0.001% HN PHE 91 - HN SER 27 24.82 +/- 2.64 0.351% * 0.0884% (0.60 1.00 0.02 0.02) = 0.000% HN VAL 114 - HN SER 27 51.69 +/-17.25 0.264% * 0.0659% (0.44 1.00 0.02 0.02) = 0.000% HN LYS+ 92 - HN SER 27 26.33 +/- 3.77 0.320% * 0.0227% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 482 (7.41, 8.96, 121.13 ppm): 4 chemical-shift based assignments, quality = 0.658, support = 6.47, residual support = 94.5: HN MET 26 - HN SER 27 3.36 +/- 0.48 85.654% * 94.9480% (0.66 6.50 95.27) = 99.234% kept HN LYS+ 66 - HN SER 27 7.15 +/- 0.77 13.402% * 4.6725% (0.09 2.28 0.45) = 0.764% kept HE21 GLN 49 - HN SER 27 16.65 +/- 1.18 0.843% * 0.1714% (0.39 0.02 0.02) = 0.002% HZ2 TRP 117 - HN SER 27 61.62 +/-19.60 0.100% * 0.2080% (0.47 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 483 (9.10, 8.96, 121.13 ppm): 1 chemical-shift based assignment, quality = 0.573, support = 0.02, residual support = 0.02: T HN ILE 48 - HN SER 27 14.71 +/- 1.25 100.000% *100.0000% (0.57 10.00 0.02 0.02) = 100.000% kept Distance limit 4.76 A violated in 20 structures by 9.96 A, eliminated. Peak unassigned. Peak 484 (1.84, 8.96, 121.13 ppm): 11 chemical-shift based assignments, quality = 0.598, support = 0.907, residual support = 0.202: HG2 LYS+ 32 - HN SER 27 7.17 +/- 0.86 23.786% * 44.7087% (0.66 1.18 0.26) = 61.335% kept QB LYS+ 32 - HN SER 27 7.91 +/- 1.40 18.551% * 12.9439% (0.44 0.51 0.26) = 13.849% kept HB2 LEU 50 - HN SER 27 9.47 +/- 1.29 11.681% * 15.8814% (0.68 0.40 0.02) = 10.699% kept HG LEU 35 - HN SER 27 10.16 +/- 2.04 10.043% * 12.9345% (0.42 0.54 0.02) = 7.492% kept HB2 LEU 35 - HN SER 27 10.17 +/- 1.72 9.311% * 11.7157% (0.42 0.49 0.02) = 6.291% kept HB2 LYS+ 58 - HN SER 27 11.84 +/- 2.50 7.364% * 0.2188% (0.19 0.02 0.02) = 0.093% HB3 LYS+ 58 - HN SER 27 10.76 +/- 2.42 9.789% * 0.1645% (0.14 0.02 0.02) = 0.093% HG3 PRO 17 - HN SER 27 21.38 +/- 3.26 1.692% * 0.4773% (0.42 0.02 0.02) = 0.047% HB3 MET 46 - HN SER 27 16.89 +/- 1.70 1.882% * 0.3235% (0.28 0.02 0.02) = 0.035% QG2 THR 10 - HN SER 27 13.26 +/- 1.76 4.815% * 0.1226% (0.11 0.02 0.02) = 0.034% HB VAL 82 - HN SER 27 20.39 +/- 1.69 1.086% * 0.5091% (0.44 0.02 0.02) = 0.032% Distance limit 5.13 A violated in 9 structures by 1.24 A, kept. Peak 485 (8.31, 8.96, 121.13 ppm): 6 chemical-shift based assignments, quality = 0.471, support = 4.94, residual support = 21.8: T HN LEU 28 - HN SER 27 4.13 +/- 0.21 92.331% * 99.5935% (0.47 10.00 4.94 21.85) = 99.993% kept HN VAL 39 - HN SER 27 14.99 +/- 1.91 3.664% * 0.1108% (0.52 1.00 0.02 0.02) = 0.004% HN GLN 56 - HN SER 27 17.22 +/- 1.55 1.448% * 0.0763% (0.36 1.00 0.02 0.02) = 0.001% HN MET 102 - HN SER 27 29.83 +/- 8.53 0.576% * 0.1338% (0.63 1.00 0.02 0.02) = 0.001% HN ASP- 55 - HN SER 27 17.63 +/- 1.48 1.348% * 0.0362% (0.17 1.00 0.02 0.02) = 0.001% HN SER 103 - HN SER 27 30.05 +/- 9.06 0.633% * 0.0495% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 486 (8.86, 8.86, 121.01 ppm): 1 diagonal assignment: HN MET 18 - HN MET 18 (0.90) kept Peak 487 (2.02, 8.86, 121.01 ppm): 14 chemical-shift based assignments, quality = 0.796, support = 3.76, residual support = 34.9: O QB MET 18 - HN MET 18 2.38 +/- 0.15 59.034% * 79.9141% (0.82 10.0 3.72 35.17) = 93.661% kept HB ILE 9 - HN MET 18 4.64 +/- 2.75 26.436% * 10.7587% (0.48 1.0 4.59 31.92) = 5.647% kept HB ILE 79 - HN MET 18 6.55 +/- 1.55 5.973% * 3.6841% (0.89 1.0 0.84 0.41) = 0.437% kept HB2 GLU- 19 - HN MET 18 7.03 +/- 0.26 2.484% * 5.0330% (0.25 1.0 4.06 46.17) = 0.248% kept HG3 GLU- 60 - HN MET 18 16.92 +/- 3.25 2.488% * 0.0823% (0.84 1.0 0.02 0.02) = 0.004% HG3 GLN 49 - HN MET 18 12.32 +/- 2.44 1.172% * 0.0434% (0.44 1.0 0.02 0.02) = 0.001% HB3 LYS+ 34 - HN MET 18 12.97 +/- 1.88 0.562% * 0.0612% (0.62 1.0 0.02 0.02) = 0.001% HG3 MET 46 - HN MET 18 12.43 +/- 1.46 0.472% * 0.0681% (0.70 1.0 0.02 0.02) = 0.001% QG MET 96 - HN MET 18 19.98 +/- 5.91 0.352% * 0.0612% (0.62 1.0 0.02 0.02) = 0.000% HB VAL 97 - HN MET 18 22.79 +/- 6.10 0.311% * 0.0681% (0.70 1.0 0.02 0.02) = 0.000% QB LYS+ 99 - HN MET 18 20.65 +/- 5.85 0.215% * 0.0873% (0.89 1.0 0.02 0.02) = 0.000% HB3 MET 26 - HN MET 18 18.80 +/- 2.86 0.304% * 0.0176% (0.18 1.0 0.02 0.02) = 0.000% HB VAL 114 - HN MET 18 49.62 +/-16.12 0.062% * 0.0843% (0.86 1.0 0.02 0.02) = 0.000% QG MET 102 - HN MET 18 24.37 +/- 6.84 0.135% * 0.0366% (0.37 1.0 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 488 (4.65, 8.86, 121.01 ppm): 6 chemical-shift based assignments, quality = 0.532, support = 4.02, residual support = 16.1: O HA PRO 17 - HN MET 18 2.27 +/- 0.08 66.034% * 67.4572% (0.59 10.0 4.01 11.74) = 81.518% kept O HA MET 18 - HN MET 18 2.91 +/- 0.01 31.372% * 32.1847% (0.28 10.0 4.05 35.17) = 18.478% kept HA ARG+ 47 - HN MET 18 12.80 +/- 2.63 0.939% * 0.1006% (0.88 1.0 0.02 0.02) = 0.002% HA ASP- 15 - HN MET 18 8.71 +/- 0.65 1.209% * 0.0508% (0.44 1.0 0.02 0.02) = 0.001% HA LEU 61 - HN MET 18 17.17 +/- 2.77 0.241% * 0.1034% (0.90 1.0 0.02 0.02) = 0.000% HA SER 67 - HN MET 18 17.81 +/- 2.31 0.206% * 0.1034% (0.90 1.0 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 489 (2.57, 8.86, 121.01 ppm): 6 chemical-shift based assignments, quality = 0.694, support = 3.72, residual support = 35.1: QG MET 18 - HN MET 18 3.81 +/- 0.32 73.126% * 98.0212% (0.70 3.72 35.17) = 99.786% kept HB3 HIS 80 - HN MET 18 9.41 +/- 2.08 15.714% * 0.8202% (0.14 0.15 0.02) = 0.179% kept HB2 ASP- 90 - HN MET 18 14.74 +/- 3.78 2.569% * 0.2832% (0.37 0.02 0.02) = 0.010% HB3 ASP- 93 - HN MET 18 18.33 +/- 5.75 4.744% * 0.1363% (0.18 0.02 0.02) = 0.009% HB3 TYR 5 - HN MET 18 11.89 +/- 1.22 2.805% * 0.2126% (0.28 0.02 0.02) = 0.008% HB3 ASP- 44 - HN MET 18 18.74 +/- 2.06 1.042% * 0.5265% (0.70 0.02 0.02) = 0.008% Distance limit 4.14 A violated in 0 structures by 0.01 A, kept. Peak 490 (1.82, 8.86, 121.01 ppm): 8 chemical-shift based assignments, quality = 0.18, support = 5.93, residual support = 22.1: QG2 THR 10 - HN MET 18 5.40 +/- 1.33 50.609% * 91.1322% (0.17 6.02 22.44) = 98.420% kept HG2 LYS+ 32 - HN MET 18 15.89 +/- 3.37 9.218% * 3.0707% (0.44 0.08 0.02) = 0.604% kept HG LEU 35 - HN MET 18 11.77 +/- 4.18 12.972% * 1.4312% (0.82 0.02 0.02) = 0.396% kept HB2 LEU 35 - HN MET 18 12.41 +/- 3.85 8.150% * 1.4312% (0.82 0.02 0.02) = 0.249% kept HB3 MET 46 - HN MET 18 12.47 +/- 1.57 5.152% * 1.5818% (0.90 0.02 0.02) = 0.174% kept HB2 LEU 50 - HN MET 18 11.33 +/- 2.06 9.035% * 0.5990% (0.34 0.02 0.02) = 0.115% kept HB3 LYS+ 58 - HN MET 18 15.54 +/- 1.89 3.022% * 0.4744% (0.27 0.02 0.02) = 0.031% QB GLU- 3 - HN MET 18 18.25 +/- 1.07 1.843% * 0.2795% (0.16 0.02 0.02) = 0.011% Distance limit 4.20 A violated in 9 structures by 1.19 A, kept. Peak 491 (1.03, 8.86, 121.01 ppm): 7 chemical-shift based assignments, quality = 0.149, support = 5.58, residual support = 20.7: QG2 THR 10 - HN MET 18 5.40 +/- 1.33 50.212% * 80.8350% (0.14 6.02 22.44) = 91.772% kept QG1 VAL 38 - HN MET 18 10.93 +/- 4.55 21.700% * 16.1680% (0.25 0.67 0.78) = 7.933% kept QG1 VAL 43 - HN MET 18 12.72 +/- 2.84 12.856% * 0.3443% (0.18 0.02 0.02) = 0.100% kept QG2 THR 62 - HN MET 18 16.31 +/- 2.88 3.356% * 1.2633% (0.66 0.02 0.02) = 0.096% HB3 LEU 50 - HN MET 18 11.99 +/- 1.92 7.265% * 0.3047% (0.16 0.02 0.02) = 0.050% QG2 THR 106 - HN MET 18 28.03 +/- 8.60 1.672% * 0.7800% (0.41 0.02 0.02) = 0.029% QD2 LEU 71 - HN MET 18 15.40 +/- 2.31 2.940% * 0.3047% (0.16 0.02 0.02) = 0.020% Distance limit 4.44 A violated in 4 structures by 0.91 A, kept. Peak 492 (5.02, 8.86, 121.01 ppm): 2 chemical-shift based assignments, quality = 0.678, support = 2.87, residual support = 6.65: HA PHE 16 - HN MET 18 6.29 +/- 0.20 32.860% * 89.7411% (0.79 3.21 8.14) = 81.065% kept HA GLU- 8 - HN MET 18 4.68 +/- 2.41 67.140% * 10.2589% (0.20 1.43 0.26) = 18.935% kept Distance limit 4.88 A violated in 0 structures by 0.19 A, kept. Peak 493 (9.12, 8.86, 121.01 ppm): 2 chemical-shift based assignments, quality = 0.516, support = 5.48, residual support = 31.8: T HN ILE 9 - HN MET 18 3.65 +/- 2.45 77.695% * 98.6681% (0.52 10.00 5.50 31.92) = 99.614% kept T HN ILE 48 - HN MET 18 12.31 +/- 2.77 22.305% * 1.3319% (0.70 10.00 0.02 0.02) = 0.386% kept Distance limit 4.36 A violated in 2 structures by 0.36 A, kept. Peak 494 (0.85, 8.86, 121.01 ppm): 11 chemical-shift based assignments, quality = 0.877, support = 5.04, residual support = 30.0: QG2 ILE 9 - HN MET 18 4.57 +/- 1.90 29.104% * 45.2018% (0.88 5.39 31.92) = 48.270% kept QD1 ILE 9 - HN MET 18 4.65 +/- 1.87 27.675% * 44.8533% (0.91 5.17 31.92) = 45.546% kept QG2 ILE 79 - HN MET 18 6.07 +/- 1.70 19.804% * 8.2075% (0.66 1.30 0.41) = 5.964% kept QG2 VAL 39 - HN MET 18 11.59 +/- 4.60 3.517% * 0.6261% (0.86 0.08 0.02) = 0.081% QD1 LEU 7 - HN MET 18 7.77 +/- 1.14 6.858% * 0.3004% (0.31 0.10 0.02) = 0.076% QD1 LEU 50 - HN MET 18 9.15 +/- 1.48 4.108% * 0.0984% (0.52 0.02 0.02) = 0.015% QG1 VAL 84 - HN MET 18 13.58 +/- 2.43 2.115% * 0.1703% (0.89 0.02 0.02) = 0.013% QD1 LEU 68 - HN MET 18 12.71 +/- 1.75 2.042% * 0.1604% (0.84 0.02 0.02) = 0.012% QG2 VAL 84 - HN MET 18 12.02 +/- 1.84 2.036% * 0.1328% (0.70 0.02 0.02) = 0.010% QD2 LEU 37 - HN MET 18 12.53 +/- 2.17 1.502% * 0.1507% (0.79 0.02 0.02) = 0.008% HG LEU 71 - HN MET 18 17.60 +/- 2.53 1.238% * 0.0984% (0.52 0.02 0.02) = 0.004% Distance limit 5.09 A violated in 0 structures by 0.01 A, kept. Peak 495 (4.83, 8.86, 121.01 ppm): 5 chemical-shift based assignments, quality = 0.613, support = 2.37, residual support = 20.9: HA THR 10 - HN MET 18 5.71 +/- 1.67 51.143% * 79.5098% (0.62 2.51 22.44) = 92.974% kept HA ILE 79 - HN MET 18 7.82 +/- 1.56 24.539% * 9.1825% (0.31 0.58 0.41) = 5.152% kept HA ASN 12 - HN MET 18 10.65 +/- 1.63 7.191% * 10.9195% (0.91 0.24 0.02) = 1.795% kept HA GLN 49 - HN MET 18 11.82 +/- 2.20 13.158% * 0.2055% (0.20 0.02 0.02) = 0.062% HA ASP- 54 - HN MET 18 14.64 +/- 2.24 3.970% * 0.1827% (0.18 0.02 0.02) = 0.017% Distance limit 4.81 A violated in 5 structures by 0.69 A, kept. Peak 498 (1.49, 8.86, 121.01 ppm): 8 chemical-shift based assignments, quality = 0.804, support = 5.06, residual support = 25.1: QG2 THR 10 - HN MET 18 5.40 +/- 1.33 30.699% * 68.6054% (0.88 6.02 22.44) = 67.900% kept HG12 ILE 9 - HN MET 18 5.64 +/- 2.51 35.934% * 26.7546% (0.66 3.12 31.92) = 30.995% kept HG12 ILE 79 - HN MET 18 8.15 +/- 1.68 14.000% * 1.8822% (0.25 0.57 0.41) = 0.850% kept HB2 LYS+ 21 - HN MET 18 11.92 +/- 0.55 2.725% * 2.1842% (0.73 0.23 0.02) = 0.192% kept HB3 ARG+ 47 - HN MET 18 11.60 +/- 2.44 3.765% * 0.2118% (0.82 0.02 0.02) = 0.026% QD LYS+ 32 - HN MET 18 14.86 +/- 2.98 9.345% * 0.0657% (0.25 0.02 0.02) = 0.020% QG LYS+ 33 - HN MET 18 14.74 +/- 1.91 2.116% * 0.2279% (0.88 0.02 0.02) = 0.016% HB3 LYS+ 58 - HN MET 18 15.54 +/- 1.89 1.415% * 0.0681% (0.26 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 499 (2.30, 8.86, 121.01 ppm): 1 chemical-shift based assignment, quality = 0.892, support = 0.02, residual support = 0.02: HG2 GLN 56 - HN MET 18 16.90 +/- 2.16 100.000% *100.0000% (0.89 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 11.40 A, eliminated. Peak unassigned. Peak 500 (2.48, 8.25, 120.77 ppm): 5 chemical-shift based assignments, quality = 0.796, support = 3.22, residual support = 12.3: O HB3 ASP- 90 - HN ASP- 90 2.87 +/- 0.56 77.528% * 99.7497% (0.80 10.0 3.23 12.33) = 99.978% kept QB ASP- 15 - HN ASP- 90 10.76 +/- 3.27 13.763% * 0.1090% (0.87 1.0 0.02 0.33) = 0.019% HB3 ASP- 83 - HN ASP- 90 8.56 +/- 2.23 8.265% * 0.0172% (0.14 1.0 0.02 0.02) = 0.002% HB3 ASP- 54 - HN ASP- 90 23.63 +/- 3.45 0.194% * 0.1090% (0.87 1.0 0.02 0.02) = 0.000% HB3 ASP- 63 - HN ASP- 90 22.63 +/- 4.09 0.250% * 0.0151% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.01 A, kept. Peak 501 (8.25, 8.25, 120.77 ppm): 1 diagonal assignment: HN ASP- 90 - HN ASP- 90 (0.89) kept Peak 503 (4.50, 8.25, 120.77 ppm): 9 chemical-shift based assignments, quality = 0.856, support = 3.71, residual support = 12.3: O HA ASP- 90 - HN ASP- 90 2.50 +/- 0.31 82.065% * 99.4541% (0.86 10.0 3.71 12.33) = 99.985% kept HA ALA 13 - HN ASP- 90 7.83 +/- 2.10 6.810% * 0.0583% (0.50 1.0 0.02 0.02) = 0.005% HB THR 11 - HN ASP- 90 9.24 +/- 2.43 4.693% * 0.0708% (0.61 1.0 0.02 0.02) = 0.004% HA THR 14 - HN ASP- 90 9.21 +/- 2.71 3.188% * 0.1028% (0.89 1.0 0.02 0.02) = 0.004% HA ASP- 93 - HN ASP- 90 10.27 +/- 1.01 1.365% * 0.0861% (0.74 1.0 0.02 0.02) = 0.001% HA MET 96 - HN ASP- 90 15.70 +/- 1.96 0.399% * 0.0951% (0.82 1.0 0.02 0.02) = 0.000% HA ASP- 44 - HN ASP- 90 15.11 +/- 2.31 1.156% * 0.0229% (0.20 1.0 0.02 0.02) = 0.000% HA THR 62 - HN ASP- 90 20.37 +/- 3.41 0.228% * 0.0894% (0.77 1.0 0.02 0.02) = 0.000% HA PRO 23 - HN ASP- 90 25.08 +/- 2.02 0.096% * 0.0204% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 504 (4.19, 8.25, 120.77 ppm): 12 chemical-shift based assignments, quality = 0.398, support = 2.9, residual support = 16.0: O HA GLU- 89 - HN ASP- 90 3.26 +/- 0.33 63.536% * 94.4769% (0.40 10.0 2.91 16.12) = 99.499% kept HA LYS+ 92 - HN ASP- 90 7.44 +/- 0.78 6.380% * 3.1273% (0.27 1.0 0.96 0.02) = 0.331% kept HA THR 85 - HN ASP- 90 10.00 +/- 2.07 5.497% * 1.5559% (0.89 1.0 0.15 0.02) = 0.142% kept HB THR 14 - HN ASP- 90 9.51 +/- 3.15 13.649% * 0.0791% (0.33 1.0 0.02 0.02) = 0.018% HA VAL 84 - HN ASP- 90 8.23 +/- 1.92 7.556% * 0.0469% (0.20 1.0 0.02 0.02) = 0.006% HA LEU 37 - HN ASP- 90 16.40 +/- 3.89 1.272% * 0.0945% (0.40 1.0 0.02 0.02) = 0.002% HA GLU- 98 - HN ASP- 90 17.52 +/- 4.06 0.900% * 0.0586% (0.25 1.0 0.02 0.02) = 0.001% HA LYS+ 99 - HN ASP- 90 18.56 +/- 3.45 0.793% * 0.0650% (0.27 1.0 0.02 0.02) = 0.001% HA1 GLY 76 - HN ASP- 90 22.60 +/- 1.89 0.225% * 0.1828% (0.77 1.0 0.02 0.02) = 0.001% HA THR 2 - HN ASP- 90 30.57 +/- 1.96 0.087% * 0.1760% (0.74 1.0 0.02 0.02) = 0.000% HB THR 2 - HN ASP- 90 30.99 +/- 1.68 0.080% * 0.0650% (0.27 1.0 0.02 0.02) = 0.000% HA LYS+ 118 - HN ASP- 90 59.15 +/-14.66 0.026% * 0.0719% (0.30 1.0 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.01 A, kept. Peak 505 (4.73, 8.25, 120.77 ppm): 2 chemical-shift based assignments, quality = 0.402, support = 0.02, residual support = 0.02: HA ASP- 52 - HN ASP- 90 21.75 +/- 2.48 54.409% * 77.3235% (0.47 0.02 0.02) = 80.274% kept HA ASP- 63 - HN ASP- 90 23.40 +/- 4.14 45.591% * 22.6765% (0.14 0.02 0.02) = 19.726% kept Distance limit 4.94 A violated in 20 structures by 14.91 A, eliminated. Peak unassigned. Peak 507 (8.49, 8.25, 120.77 ppm): 4 chemical-shift based assignments, quality = 0.28, support = 4.42, residual support = 15.9: T HN GLU- 89 - HN ASP- 90 2.55 +/- 0.68 85.560% * 91.1418% (0.27 10.00 4.48 16.12) = 98.547% kept HN ASN 12 - HN ASP- 90 7.55 +/- 1.87 13.824% * 8.3063% (0.68 1.00 0.74 0.34) = 1.451% kept HN GLU- 60 - HN ASP- 90 18.78 +/- 3.93 0.461% * 0.2793% (0.84 1.00 0.02 0.02) = 0.002% HN LEU 68 - HN ASP- 90 23.88 +/- 1.95 0.156% * 0.2726% (0.82 1.00 0.02 0.02) = 0.001% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 508 (2.18, 8.25, 120.77 ppm): 12 chemical-shift based assignments, quality = 0.677, support = 2.91, residual support = 16.1: QG GLU- 89 - HN ASP- 90 3.97 +/- 0.80 83.939% * 93.0179% (0.68 2.91 16.12) = 99.861% kept QG GLU- 98 - HN ASP- 90 16.03 +/- 3.81 5.084% * 0.8201% (0.87 0.02 0.02) = 0.053% HB2 GLU- 36 - HN ASP- 90 15.36 +/- 2.74 2.294% * 0.7504% (0.80 0.02 0.02) = 0.022% QG GLU- 101 - HN ASP- 90 19.63 +/- 4.42 1.642% * 0.7915% (0.84 0.02 0.02) = 0.017% HB ILE 48 - HN ASP- 90 15.03 +/- 1.99 2.126% * 0.5747% (0.61 0.02 0.02) = 0.016% HG3 GLU- 19 - HN ASP- 90 19.33 +/- 3.39 1.248% * 0.7258% (0.77 0.02 0.02) = 0.012% HB2 LEU 68 - HN ASP- 90 23.46 +/- 1.89 0.511% * 0.7258% (0.77 0.02 0.02) = 0.005% HG LEU 68 - HN ASP- 90 23.32 +/- 2.68 0.544% * 0.6394% (0.68 0.02 0.02) = 0.004% HG3 GLU- 36 - HN ASP- 90 16.04 +/- 2.40 1.758% * 0.1656% (0.18 0.02 0.02) = 0.004% HB2 MET 26 - HN ASP- 90 25.77 +/- 2.13 0.389% * 0.6394% (0.68 0.02 0.02) = 0.003% HG2 GLU- 3 - HN ASP- 90 30.27 +/- 2.29 0.233% * 0.5747% (0.61 0.02 0.02) = 0.002% HG3 GLU- 3 - HN ASP- 90 30.36 +/- 2.35 0.231% * 0.5747% (0.61 0.02 0.02) = 0.002% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 509 (7.20, 8.25, 120.77 ppm): 2 chemical-shift based assignments, quality = 0.333, support = 2.88, residual support = 10.2: QD PHE 91 - HN ASP- 90 4.20 +/- 0.78 99.771% * 98.3210% (0.33 2.88 10.15) = 99.996% kept HD1 TRP 117 - HN ASP- 90 56.96 +/-14.89 0.229% * 1.6790% (0.82 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 510 (2.02, 7.84, 121.02 ppm): 14 chemical-shift based assignments, quality = 0.461, support = 2.96, residual support = 8.53: O HB VAL 97 - HN VAL 97 3.17 +/- 0.50 48.657% * 86.6762% (0.46 10.0 3.05 8.87) = 94.778% kept QG MET 96 - HN VAL 97 3.72 +/- 0.72 33.023% * 4.4054% (0.40 1.0 1.16 3.45) = 3.269% kept QB LYS+ 99 - HN VAL 97 6.47 +/- 1.35 10.882% * 7.9214% (0.66 1.0 1.28 0.25) = 1.937% kept HG3 GLU- 60 - HN VAL 97 20.51 +/- 7.74 2.154% * 0.1313% (0.70 1.0 0.02 0.02) = 0.006% HB2 GLU- 19 - HN VAL 97 25.19 +/- 9.05 1.825% * 0.0503% (0.27 1.0 0.02 0.02) = 0.002% QB MET 18 - HN VAL 97 19.46 +/- 5.63 0.808% * 0.1073% (0.57 1.0 0.02 0.02) = 0.002% QG MET 102 - HN VAL 97 14.12 +/- 2.14 0.828% * 0.0705% (0.37 1.0 0.02 0.02) = 0.001% HB ILE 9 - HN VAL 97 21.83 +/- 5.77 0.475% * 0.0867% (0.46 1.0 0.02 0.02) = 0.001% HG3 MET 46 - HN VAL 97 20.35 +/- 4.77 0.281% * 0.1162% (0.62 1.0 0.02 0.02) = 0.001% HB ILE 79 - HN VAL 97 22.25 +/- 4.89 0.263% * 0.1237% (0.66 1.0 0.02 0.02) = 0.001% HB3 LYS+ 34 - HN VAL 97 23.50 +/- 6.39 0.267% * 0.1073% (0.57 1.0 0.02 0.02) = 0.001% HG3 GLN 49 - HN VAL 97 19.67 +/- 5.16 0.382% * 0.0503% (0.27 1.0 0.02 0.02) = 0.000% HB3 MET 26 - HN VAL 97 28.95 +/- 7.30 0.131% * 0.0373% (0.20 1.0 0.02 0.02) = 0.000% HB VAL 114 - HN VAL 97 45.42 +/- 7.06 0.024% * 0.1162% (0.62 1.0 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 511 (0.89, 7.84, 121.02 ppm): 7 chemical-shift based assignments, quality = 0.266, support = 3.01, residual support = 8.87: QG1 VAL 97 - HN VAL 97 2.40 +/- 0.36 96.161% * 94.5537% (0.27 3.01 8.87) = 99.962% kept QG2 VAL 38 - HN VAL 97 18.71 +/- 6.47 1.041% * 1.6749% (0.71 0.02 0.02) = 0.019% QG1 VAL 39 - HN VAL 97 18.33 +/- 6.24 1.177% * 0.6286% (0.27 0.02 0.02) = 0.008% QD1 LEU 7 - HN VAL 97 20.55 +/- 5.48 0.963% * 0.6886% (0.29 0.02 0.02) = 0.007% QG1 VAL 73 - HN VAL 97 21.31 +/- 5.43 0.274% * 0.6286% (0.27 0.02 0.02) = 0.002% QD1 LEU 50 - HN VAL 97 19.66 +/- 4.85 0.348% * 0.3729% (0.16 0.02 0.02) = 0.001% QG1 VAL 114 - HN VAL 97 38.40 +/- 5.89 0.036% * 1.4528% (0.62 0.02 0.02) = 0.001% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 512 (7.85, 7.84, 121.02 ppm): 1 diagonal assignment: HN VAL 97 - HN VAL 97 (0.70) kept Peak 513 (4.46, 7.84, 121.02 ppm): 6 chemical-shift based assignments, quality = 0.494, support = 0.02, residual support = 0.02: HA MET 102 - HN VAL 97 14.61 +/- 1.69 29.591% * 30.1866% (0.62 0.02 0.02) = 46.468% kept HA ASP- 44 - HN VAL 97 21.04 +/- 6.47 17.074% * 27.8657% (0.57 0.02 0.02) = 24.750% kept HA ALA 13 - HN VAL 97 19.66 +/- 3.34 14.666% * 14.3068% (0.29 0.02 0.02) = 10.915% kept HA TYR 77 - HN VAL 97 24.99 +/- 6.59 12.780% * 11.8706% (0.24 0.02 0.02) = 7.892% kept HA THR 62 - HN VAL 97 22.56 +/- 7.87 16.405% * 6.0946% (0.12 0.02 0.02) = 5.201% kept HA ASP- 30 - HN VAL 97 25.61 +/- 7.10 9.485% * 9.6757% (0.20 0.02 0.02) = 4.774% kept Distance limit 3.54 A violated in 20 structures by 8.63 A, eliminated. Peak unassigned. Peak 515 (8.40, 7.84, 121.02 ppm): 7 chemical-shift based assignments, quality = 0.695, support = 2.81, residual support = 8.85: T HN GLU- 98 - HN VAL 97 3.49 +/- 0.85 67.392% * 96.1959% (0.70 10.00 2.82 8.98) = 98.351% kept HN SER 95 - HN VAL 97 5.47 +/- 0.83 30.365% * 3.5769% (0.22 1.00 2.39 1.13) = 1.648% kept HN LEU 50 - HN VAL 97 21.40 +/- 5.40 0.725% * 0.0589% (0.43 1.00 0.02 0.02) = 0.001% HN ALA 13 - HN VAL 97 19.79 +/- 3.24 0.553% * 0.0270% (0.20 1.00 0.02 0.02) = 0.000% HN VAL 4 - HN VAL 97 30.66 +/- 7.74 0.347% * 0.0364% (0.27 1.00 0.02 0.02) = 0.000% HN ARG+ 110 - HN VAL 97 33.75 +/- 5.30 0.109% * 0.0918% (0.67 1.00 0.02 0.02) = 0.000% HN ASP- 104 - HN VAL 97 18.64 +/- 2.22 0.509% * 0.0131% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 516 (4.00, 7.84, 121.02 ppm): 3 chemical-shift based assignments, quality = 0.685, support = 3.05, residual support = 8.87: O HA VAL 97 - HN VAL 97 2.84 +/- 0.16 99.697% * 99.8306% (0.68 10.0 3.05 8.87) = 100.000% kept HA1 GLY 53 - HN VAL 97 25.55 +/- 6.14 0.274% * 0.1025% (0.70 1.0 0.02 0.02) = 0.000% HA VAL 114 - HN VAL 97 45.87 +/- 6.69 0.029% * 0.0669% (0.46 1.0 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 519 (4.36, 7.84, 121.02 ppm): 9 chemical-shift based assignments, quality = 0.487, support = 0.02, residual support = 0.02: HA LYS+ 58 - HN VAL 97 23.25 +/- 7.42 18.914% * 14.8673% (0.49 0.02 0.02) = 24.067% kept HA VAL 4 - HN VAL 97 28.83 +/- 7.39 12.621% * 20.8877% (0.68 0.02 0.02) = 22.562% kept HB2 SER 67 - HN VAL 97 27.58 +/- 6.77 9.562% * 19.4108% (0.64 0.02 0.02) = 15.885% kept HA ALA 65 - HN VAL 97 28.43 +/- 8.11 9.539% * 14.0015% (0.46 0.02 0.02) = 11.431% kept HA ARG+ 110 - HN VAL 97 34.56 +/- 5.52 8.765% * 11.3873% (0.37 0.02 0.02) = 8.542% kept HA ASN 29 - HN VAL 97 24.76 +/- 7.18 14.848% * 6.0178% (0.20 0.02 0.02) = 7.647% kept HA ASP- 70 - HN VAL 97 28.72 +/- 7.37 8.625% * 4.8187% (0.16 0.02 0.02) = 3.557% kept HA LYS+ 66 - HN VAL 97 28.47 +/- 7.66 8.560% * 4.8187% (0.16 0.02 0.02) = 3.530% kept HA LYS+ 69 - HN VAL 97 28.93 +/- 6.75 8.566% * 3.7905% (0.12 0.02 0.02) = 2.779% kept Distance limit 5.50 A violated in 20 structures by 12.16 A, eliminated. Peak unassigned. Peak 520 (8.17, 7.84, 121.02 ppm): 10 chemical-shift based assignments, quality = 0.623, support = 2.51, residual support = 2.8: HN MET 96 - HN VAL 97 3.28 +/- 0.71 64.657% * 63.8391% (0.62 2.80 3.45) = 79.803% kept HN LYS+ 99 - HN VAL 97 5.19 +/- 1.17 31.177% * 33.4650% (0.66 1.38 0.25) = 20.172% kept HN GLY 64 - HN VAL 97 25.08 +/- 7.87 1.923% * 0.2980% (0.40 0.02 0.02) = 0.011% HN GLY 87 - HN VAL 97 18.49 +/- 4.54 0.863% * 0.3192% (0.43 0.02 0.02) = 0.005% HN GLY 86 - HN VAL 97 19.60 +/- 4.55 0.583% * 0.2980% (0.40 0.02 0.02) = 0.003% HN LEU 31 - HN VAL 97 24.75 +/- 6.68 0.430% * 0.2769% (0.37 0.02 0.02) = 0.002% HN TYR 107 - HN VAL 97 26.16 +/- 4.06 0.171% * 0.4214% (0.57 0.02 0.02) = 0.001% HN GLY 108 - HN VAL 97 28.85 +/- 4.44 0.131% * 0.4858% (0.66 0.02 0.02) = 0.001% HN SER 113 - HN VAL 97 42.06 +/- 6.33 0.042% * 0.3405% (0.46 0.02 0.02) = 0.000% HN ALA 116 - HN VAL 97 50.56 +/- 7.38 0.023% * 0.2562% (0.35 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 522 (4.75, 7.84, 121.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 523 (4.29, 7.84, 121.02 ppm): 8 chemical-shift based assignments, quality = 0.143, support = 0.893, residual support = 1.12: HA SER 95 - HN VAL 97 5.18 +/- 0.94 80.219% * 67.4032% (0.14 0.90 1.13) = 98.800% kept HA VAL 82 - HN VAL 97 19.94 +/- 3.74 3.550% * 4.5724% (0.43 0.02 0.02) = 0.297% kept HB THR 62 - HN VAL 97 21.66 +/- 7.87 4.464% * 3.3798% (0.32 0.02 0.02) = 0.276% kept HA LEU 35 - HN VAL 97 21.84 +/- 6.40 5.564% * 2.3268% (0.22 0.02 0.02) = 0.237% kept HB2 SER 27 - HN VAL 97 27.83 +/- 7.32 1.183% * 7.4719% (0.70 0.02 0.02) = 0.162% kept HA ASP- 55 - HN VAL 97 22.80 +/- 6.21 4.194% * 1.6784% (0.16 0.02 0.02) = 0.129% kept HA LYS+ 109 - HN VAL 97 32.27 +/- 5.07 0.516% * 7.1312% (0.67 0.02 0.02) = 0.067% HA THR 111 - HN VAL 97 37.73 +/- 5.80 0.310% * 6.0364% (0.57 0.02 0.02) = 0.034% Distance limit 5.50 A violated in 0 structures by 0.25 A, kept. Not enough quality. Peak unassigned. Peak 526 (8.00, 8.00, 120.83 ppm): 1 diagonal assignment: HN LYS+ 109 - HN LYS+ 109 (0.37) kept Peak 527 (4.78, 8.00, 120.83 ppm): 1 chemical-shift based assignment, quality = 0.0739, support = 0.02, residual support = 0.02: HA GLN 49 - HN LYS+ 109 36.02 +/-12.26 100.000% *100.0000% (0.07 0.02 0.02) = 100.000% kept Distance limit 4.08 A violated in 20 structures by 31.94 A, eliminated. Peak unassigned. Peak 528 (1.36, 8.00, 120.83 ppm): 10 chemical-shift based assignments, quality = 0.429, support = 2.31, residual support = 6.86: QG LYS+ 109 - HN LYS+ 109 3.07 +/- 1.01 94.898% * 94.9947% (0.43 2.31 6.87) = 99.966% kept HB2 LYS+ 20 - HN LYS+ 109 37.03 +/-14.05 2.322% * 0.5194% (0.27 0.02 0.02) = 0.013% QG2 THR 10 - HN LYS+ 109 30.10 +/-10.38 0.948% * 0.8634% (0.45 0.02 0.02) = 0.009% HB3 LEU 7 - HN LYS+ 109 37.80 +/-13.66 0.396% * 0.9154% (0.48 0.02 0.02) = 0.004% HG LEU 28 - HN LYS+ 109 37.74 +/-13.71 0.280% * 0.7012% (0.37 0.02 0.02) = 0.002% HG3 ARG+ 47 - HN LYS+ 109 34.93 +/-11.15 0.213% * 0.8228% (0.43 0.02 0.02) = 0.002% HB3 LEU 28 - HN LYS+ 109 38.19 +/-13.71 0.212% * 0.5194% (0.27 0.02 0.02) = 0.001% HB3 LEU 35 - HN LYS+ 109 36.32 +/-13.22 0.486% * 0.2043% (0.11 0.02 0.02) = 0.001% QG LYS+ 119 - HN LYS+ 109 32.34 +/- 2.09 0.137% * 0.2551% (0.13 0.02 0.02) = 0.000% QG LYS+ 120 - HN LYS+ 109 35.19 +/- 2.51 0.109% * 0.2043% (0.11 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 529 (4.27, 8.00, 120.83 ppm): 8 chemical-shift based assignments, quality = 0.29, support = 2.76, residual support = 6.86: O HA LYS+ 109 - HN LYS+ 109 2.93 +/- 0.00 88.109% * 99.3519% (0.29 10.0 2.76 6.87) = 99.986% kept HA LEU 71 - HN LYS+ 109 38.70 +/-14.77 6.918% * 0.0797% (0.23 1.0 0.02 0.02) = 0.006% HA THR 111 - HN LYS+ 109 8.58 +/- 0.33 3.579% * 0.1312% (0.38 1.0 0.02 0.02) = 0.005% HB THR 62 - HN LYS+ 109 35.97 +/-12.56 0.548% * 0.1634% (0.48 1.0 0.02 0.02) = 0.001% HA LEU 35 - HN LYS+ 109 36.13 +/-13.48 0.314% * 0.1606% (0.47 1.0 0.02 0.02) = 0.001% HB2 SER 27 - HN LYS+ 109 38.74 +/-14.50 0.240% * 0.0559% (0.16 1.0 0.02 0.02) = 0.000% HA MET 26 - HN LYS+ 109 39.99 +/-15.15 0.214% * 0.0287% (0.08 1.0 0.02 0.02) = 0.000% HA GLU- 94 - HN LYS+ 109 34.02 +/- 6.18 0.077% * 0.0287% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 530 (8.40, 8.00, 120.83 ppm): 6 chemical-shift based assignments, quality = 0.474, support = 1.6, residual support = 4.19: T HN ARG+ 110 - HN LYS+ 109 4.37 +/- 0.09 95.680% * 98.8248% (0.47 10.00 1.60 4.19) = 99.985% kept T HN LEU 50 - HN LYS+ 109 36.45 +/-12.57 1.866% * 0.6065% (0.23 10.00 0.02 0.02) = 0.012% T HN VAL 4 - HN LYS+ 109 41.46 +/-15.37 0.455% * 0.3464% (0.13 10.00 0.02 0.02) = 0.002% HN ALA 13 - HN LYS+ 109 35.42 +/-11.46 1.267% * 0.0468% (0.18 1.00 0.02 0.02) = 0.001% HN GLU- 98 - HN LYS+ 109 29.01 +/- 4.21 0.421% * 0.1243% (0.48 1.00 0.02 0.02) = 0.001% HN SER 95 - HN LYS+ 109 33.08 +/- 6.10 0.311% * 0.0512% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.04 A, kept. Peak 531 (3.00, 8.07, 120.60 ppm): 18 chemical-shift based assignments, quality = 0.167, support = 3.48, residual support = 51.5: O HB3 PHE 91 - HN PHE 91 2.74 +/- 0.37 61.030% * 74.3384% (0.15 10.0 3.58 54.19) = 95.031% kept HB2 ASP- 52 - HN ASP- 54 5.84 +/- 0.88 10.129% * 21.4456% (0.51 1.0 1.72 0.02) = 4.550% kept HE2 LYS+ 58 - HN LEU 71 7.49 +/- 2.21 9.638% * 1.8083% (0.08 1.0 0.88 4.35) = 0.365% kept HE2 LYS+ 58 - HN ASP- 54 7.18 +/- 1.66 7.972% * 0.0981% (0.20 1.0 0.02 0.02) = 0.016% HB2 ASP- 52 - HN LEU 71 6.99 +/- 1.60 5.329% * 0.1044% (0.21 1.0 0.02 0.02) = 0.012% HD3 ARG+ 47 - HN PHE 91 11.50 +/- 2.46 1.504% * 0.2922% (0.59 1.0 0.02 0.02) = 0.009% HB2 TYR 100 - HN ASP- 54 26.14 +/- 9.07 1.287% * 0.2654% (0.54 1.0 0.02 0.02) = 0.007% HB2 TYR 100 - HN PHE 91 18.95 +/- 3.31 0.344% * 0.2752% (0.56 1.0 0.02 0.02) = 0.002% HD3 ARG+ 47 - HN ASP- 54 18.88 +/- 1.27 0.199% * 0.2818% (0.57 1.0 0.02 0.02) = 0.001% HE3 LYS+ 32 - HN LEU 71 12.30 +/- 1.30 0.815% * 0.0681% (0.14 1.0 0.02 0.22) = 0.001% HE3 LYS+ 32 - HN PHE 91 19.58 +/- 3.21 0.265% * 0.1688% (0.34 1.0 0.02 0.02) = 0.001% HB2 ASP- 52 - HN PHE 91 21.96 +/- 3.50 0.173% * 0.2586% (0.53 1.0 0.02 0.02) = 0.001% HE3 LYS+ 32 - HN ASP- 54 18.95 +/- 1.61 0.202% * 0.1628% (0.33 1.0 0.02 0.02) = 0.001% HD3 ARG+ 47 - HN LEU 71 18.67 +/- 1.26 0.210% * 0.1179% (0.24 1.0 0.02 0.02) = 0.001% HB3 PHE 91 - HN ASP- 54 20.87 +/- 4.49 0.341% * 0.0717% (0.15 1.0 0.02 0.02) = 0.001% HE2 LYS+ 58 - HN PHE 91 21.27 +/- 4.51 0.231% * 0.1017% (0.21 1.0 0.02 0.02) = 0.000% HB2 TYR 100 - HN LEU 71 27.37 +/- 7.65 0.185% * 0.1111% (0.23 1.0 0.02 0.02) = 0.000% HB3 PHE 91 - HN LEU 71 24.64 +/- 4.36 0.145% * 0.0300% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 532 (4.51, 8.07, 120.60 ppm): 33 chemical-shift based assignments, quality = 0.352, support = 2.27, residual support = 19.7: O HA ASP- 90 - HN PHE 91 2.81 +/- 0.36 42.560% * 74.7471% (0.42 10.0 1.83 10.15) = 78.321% kept O HA PHE 91 - HN PHE 91 2.92 +/- 0.04 37.339% * 23.5462% (0.12 10.0 3.88 54.19) = 21.646% kept HA THR 14 - HN PHE 91 9.86 +/- 3.45 3.394% * 0.1032% (0.53 1.0 0.02 0.02) = 0.009% HA ASP- 93 - HN PHE 91 7.37 +/- 0.68 2.577% * 0.1190% (0.61 1.0 0.02 0.02) = 0.008% HB THR 11 - HN PHE 91 10.20 +/- 2.89 2.156% * 0.1148% (0.59 1.0 0.02 0.02) = 0.006% HA ALA 13 - HN PHE 91 8.88 +/- 2.57 5.627% * 0.0297% (0.15 1.0 0.02 0.02) = 0.004% HA MET 96 - HN PHE 91 13.38 +/- 1.62 0.459% * 0.1166% (0.59 1.0 0.02 0.02) = 0.001% HA SER 45 - HN PHE 91 13.28 +/- 2.38 0.999% * 0.0265% (0.13 1.0 0.02 0.02) = 0.001% HB THR 11 - HN ASP- 54 17.59 +/- 2.06 0.202% * 0.1107% (0.56 1.0 0.02 0.02) = 0.001% HA PRO 23 - HN LEU 71 10.18 +/- 0.68 0.956% * 0.0234% (0.12 1.0 0.02 0.02) = 0.001% HA ASP- 93 - HN ASP- 54 22.43 +/- 5.56 0.185% * 0.1147% (0.58 1.0 0.02 0.02) = 0.001% HA THR 62 - HN LEU 71 12.24 +/- 1.50 0.621% * 0.0253% (0.13 1.0 0.02 2.42) = 0.000% HA THR 14 - HN ASP- 54 19.02 +/- 2.28 0.150% * 0.0995% (0.51 1.0 0.02 0.02) = 0.000% HA MET 96 - HN ASP- 54 25.47 +/- 6.20 0.120% * 0.1125% (0.57 1.0 0.02 0.02) = 0.000% HA PRO 23 - HN ASP- 54 16.79 +/- 1.03 0.207% * 0.0558% (0.28 1.0 0.02 0.02) = 0.000% HA THR 62 - HN PHE 91 20.13 +/- 4.51 0.178% * 0.0626% (0.32 1.0 0.02 0.02) = 0.000% HA ASP- 90 - HN ASP- 54 21.15 +/- 3.45 0.129% * 0.0788% (0.40 1.0 0.02 0.02) = 0.000% HA THR 62 - HN ASP- 54 18.77 +/- 1.74 0.156% * 0.0604% (0.31 1.0 0.02 0.02) = 0.000% HA LYS+ 20 - HN PHE 91 18.04 +/- 4.13 0.279% * 0.0297% (0.15 1.0 0.02 0.02) = 0.000% HA LYS+ 20 - HN ASP- 54 16.42 +/- 1.66 0.250% * 0.0286% (0.15 1.0 0.02 0.02) = 0.000% HA MET 96 - HN LEU 71 27.34 +/- 6.87 0.128% * 0.0471% (0.24 1.0 0.02 0.02) = 0.000% HA ASP- 93 - HN LEU 71 25.53 +/- 5.62 0.103% * 0.0480% (0.24 1.0 0.02 0.02) = 0.000% HB THR 11 - HN LEU 71 21.50 +/- 1.80 0.104% * 0.0463% (0.24 1.0 0.02 0.02) = 0.000% HA ALA 13 - HN ASP- 54 19.21 +/- 2.95 0.166% * 0.0286% (0.15 1.0 0.02 0.02) = 0.000% HA PRO 23 - HN PHE 91 24.89 +/- 2.42 0.064% * 0.0579% (0.30 1.0 0.02 0.02) = 0.000% HA PHE 91 - HN ASP- 54 21.78 +/- 4.70 0.159% * 0.0227% (0.12 1.0 0.02 0.02) = 0.000% HA LYS+ 20 - HN LEU 71 16.41 +/- 1.71 0.260% * 0.0120% (0.06 1.0 0.02 0.02) = 0.000% HA THR 14 - HN LEU 71 24.35 +/- 2.50 0.074% * 0.0416% (0.21 1.0 0.02 0.02) = 0.000% HA ASP- 90 - HN LEU 71 24.69 +/- 3.44 0.073% * 0.0330% (0.17 1.0 0.02 0.02) = 0.000% HA SER 45 - HN ASP- 54 23.66 +/- 1.30 0.073% * 0.0255% (0.13 1.0 0.02 0.02) = 0.000% HA ALA 13 - HN LEU 71 23.94 +/- 2.30 0.083% * 0.0120% (0.06 1.0 0.02 0.02) = 0.000% HA SER 45 - HN LEU 71 22.41 +/- 1.11 0.086% * 0.0107% (0.05 1.0 0.02 0.02) = 0.000% HA PHE 91 - HN LEU 71 25.61 +/- 4.25 0.083% * 0.0095% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 533 (8.06, 8.07, 120.60 ppm): 3 diagonal assignments: HN PHE 91 - HN PHE 91 (0.57) kept HN ASP- 54 - HN ASP- 54 (0.33) kept HN LEU 71 - HN LEU 71 (0.03) kept Peak 534 (2.48, 8.07, 120.60 ppm): 15 chemical-shift based assignments, quality = 0.419, support = 4.42, residual support = 36.4: O HB3 ASP- 54 - HN ASP- 54 3.30 +/- 0.18 54.732% * 88.7283% (0.42 10.0 4.52 38.12) = 93.771% kept HB3 ASP- 90 - HN PHE 91 4.17 +/- 0.62 30.463% * 10.5622% (0.34 1.0 2.94 10.15) = 6.213% kept QB ASP- 15 - HN PHE 91 10.96 +/- 3.64 3.958% * 0.1170% (0.56 1.0 0.02 0.02) = 0.009% HB3 ASP- 63 - HN LEU 71 7.93 +/- 1.07 4.971% * 0.0192% (0.09 1.0 0.02 6.75) = 0.002% QB ASP- 15 - HN ASP- 54 16.51 +/- 2.67 0.673% * 0.1128% (0.54 1.0 0.02 0.02) = 0.001% HB3 ASP- 54 - HN LEU 71 13.59 +/- 2.05 0.932% * 0.0371% (0.18 1.0 0.02 0.02) = 0.001% HB3 ASP- 30 - HN LEU 71 10.53 +/- 0.86 1.923% * 0.0158% (0.08 1.0 0.02 0.11) = 0.001% HB3 ASP- 63 - HN ASP- 54 15.83 +/- 1.98 0.662% * 0.0459% (0.22 1.0 0.02 0.02) = 0.001% HB3 ASP- 54 - HN PHE 91 22.83 +/- 4.07 0.228% * 0.0920% (0.44 1.0 0.02 0.02) = 0.000% HB3 ASP- 90 - HN ASP- 54 21.36 +/- 3.57 0.284% * 0.0692% (0.33 1.0 0.02 0.02) = 0.000% HB3 ASP- 63 - HN PHE 91 22.16 +/- 4.94 0.306% * 0.0476% (0.23 1.0 0.02 0.02) = 0.000% HB3 ASP- 30 - HN ASP- 54 19.06 +/- 1.84 0.326% * 0.0377% (0.18 1.0 0.02 0.02) = 0.000% QB ASP- 15 - HN LEU 71 22.56 +/- 2.98 0.217% * 0.0472% (0.23 1.0 0.02 0.02) = 0.000% HB3 ASP- 30 - HN PHE 91 23.59 +/- 2.59 0.177% * 0.0391% (0.19 1.0 0.02 0.02) = 0.000% HB3 ASP- 90 - HN LEU 71 25.06 +/- 3.23 0.146% * 0.0290% (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 535 (7.20, 8.07, 120.60 ppm): 9 chemical-shift based assignments, quality = 0.319, support = 4.09, residual support = 54.2: QD PHE 91 - HN PHE 91 2.91 +/- 0.44 98.548% * 96.9468% (0.32 4.09 54.19) = 99.995% kept QD PHE 91 - HN ASP- 54 18.38 +/- 4.17 0.656% * 0.4573% (0.31 0.02 0.02) = 0.003% HD1 TRP 117 - HN ASP- 54 60.27 +/-18.03 0.092% * 0.8616% (0.58 0.02 0.02) = 0.001% QD PHE 91 - HN LEU 71 21.82 +/- 4.04 0.414% * 0.1914% (0.13 0.02 0.02) = 0.001% HD1 TRP 117 - HN PHE 91 56.49 +/-14.04 0.029% * 0.8935% (0.60 0.02 0.02) = 0.000% HD1 TRP 117 - HN LEU 71 60.65 +/-18.56 0.053% * 0.3606% (0.24 0.02 0.02) = 0.000% HH2 TRP 117 - HN ASP- 54 62.11 +/-20.43 0.104% * 0.1176% (0.08 0.02 0.02) = 0.000% HH2 TRP 117 - HN PHE 91 58.07 +/-16.11 0.042% * 0.1220% (0.08 0.02 0.02) = 0.000% HH2 TRP 117 - HN LEU 71 62.49 +/-20.78 0.061% * 0.0492% (0.03 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 536 (8.26, 8.07, 120.60 ppm): 18 chemical-shift based assignments, quality = 0.245, support = 8.7, residual support = 45.9: T HN ASP- 55 - HN ASP- 54 1.78 +/- 0.28 48.373% * 37.4649% (0.22 10.00 8.05 29.84) = 54.865% kept T HN ASP- 70 - HN LEU 71 2.08 +/- 0.15 30.938% * 40.9476% (0.24 10.00 10.59 75.38) = 38.352% kept HN ASP- 90 - HN PHE 91 3.36 +/- 0.80 13.750% * 14.8942% (0.51 1.00 3.45 10.15) = 6.200% kept HN ASP- 52 - HN ASP- 54 4.36 +/- 0.80 4.945% * 3.8488% (0.26 1.00 1.72 0.02) = 0.576% kept T HN ASP- 70 - HN ASP- 54 13.18 +/- 1.74 0.151% * 0.9785% (0.57 10.00 0.02 0.02) = 0.004% T HN ASP- 55 - HN LEU 71 12.54 +/- 1.70 0.179% * 0.1568% (0.09 10.00 0.02 0.02) = 0.001% HN SER 103 - HN ASP- 54 29.23 +/- 9.92 0.764% * 0.0278% (0.16 1.00 0.02 0.02) = 0.001% T HN ASP- 70 - HN PHE 91 26.17 +/- 3.40 0.020% * 1.0147% (0.59 10.00 0.02 0.02) = 0.001% T HN ASP- 55 - HN PHE 91 19.75 +/- 3.78 0.053% * 0.3885% (0.23 10.00 0.02 0.02) = 0.001% HN ASP- 52 - HN LEU 71 8.83 +/- 1.49 0.550% * 0.0187% (0.11 1.00 0.02 0.02) = 0.000% HN ASP- 90 - HN ASP- 54 21.67 +/- 3.29 0.037% * 0.0834% (0.49 1.00 0.02 0.02) = 0.000% HN ASP- 52 - HN PHE 91 19.80 +/- 3.61 0.053% * 0.0464% (0.27 1.00 0.02 0.02) = 0.000% HN SER 103 - HN PHE 91 22.97 +/- 4.27 0.034% * 0.0288% (0.17 1.00 0.02 0.02) = 0.000% HN ASP- 90 - HN LEU 71 25.11 +/- 2.88 0.022% * 0.0349% (0.20 1.00 0.02 0.02) = 0.000% HN THR 111 - HN LEU 71 43.93 +/-15.71 0.067% * 0.0093% (0.05 1.00 0.02 0.02) = 0.000% HN THR 111 - HN ASP- 54 44.48 +/-14.23 0.021% * 0.0222% (0.13 1.00 0.02 0.02) = 0.000% HN SER 103 - HN LEU 71 30.09 +/- 8.53 0.031% * 0.0116% (0.07 1.00 0.02 0.02) = 0.000% HN THR 111 - HN PHE 91 39.83 +/-10.49 0.011% * 0.0230% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 537 (4.80, 8.07, 120.60 ppm): 3 chemical-shift based assignments, quality = 0.458, support = 0.02, residual support = 0.02: HA GLN 49 - HN ASP- 54 11.91 +/- 1.10 33.706% * 40.7249% (0.52 0.02 0.02) = 44.500% kept HA GLN 49 - HN PHE 91 15.08 +/- 3.36 23.110% * 42.2323% (0.54 0.02 0.02) = 31.640% kept HA GLN 49 - HN LEU 71 10.87 +/- 1.37 43.184% * 17.0428% (0.22 0.02 0.02) = 23.860% kept Distance limit 5.11 A violated in 20 structures by 4.47 A, eliminated. Peak unassigned. Peak 538 (1.75, 8.07, 120.60 ppm): 33 chemical-shift based assignments, quality = 0.232, support = 7.35, residual support = 177.1: O HB3 LEU 71 - HN LEU 71 2.83 +/- 0.67 39.901% * 70.7829% (0.24 10.0 7.57 181.03) = 79.103% kept QD1 LEU 71 - HN LEU 71 3.36 +/- 1.12 33.437% * 19.9171% (0.20 1.0 6.97 181.03) = 18.652% kept HB3 LYS+ 58 - HN LEU 71 5.41 +/- 2.34 12.021% * 6.5365% (0.17 1.0 2.71 4.35) = 2.201% kept QB ARG+ 78 - HN ASP- 54 6.06 +/- 1.76 5.195% * 0.1480% (0.51 1.0 0.02 0.02) = 0.022% HB3 LYS+ 58 - HN ASP- 54 8.69 +/- 1.33 1.032% * 0.1154% (0.40 1.0 0.02 0.02) = 0.003% QD1 LEU 71 - HN ASP- 54 11.13 +/- 2.07 0.819% * 0.1366% (0.47 1.0 0.02 0.02) = 0.003% HB3 LEU 71 - HN ASP- 54 11.64 +/- 2.09 0.529% * 0.1691% (0.58 1.0 0.02 0.02) = 0.003% QG2 THR 10 - HN PHE 91 11.08 +/- 2.02 0.861% * 0.0584% (0.20 1.0 0.02 0.84) = 0.001% QB ARG+ 78 - HN PHE 91 14.64 +/- 2.79 0.315% * 0.1535% (0.53 1.0 0.02 0.02) = 0.001% QG2 THR 10 - HN ASP- 54 10.55 +/- 2.11 0.795% * 0.0563% (0.19 1.0 0.02 0.02) = 0.001% HB2 LEU 37 - HN PHE 91 17.64 +/- 4.18 0.241% * 0.1708% (0.59 1.0 0.02 0.02) = 0.001% QB ARG+ 78 - HN LEU 71 11.91 +/- 1.17 0.636% * 0.0619% (0.21 1.0 0.02 0.02) = 0.001% HD2 LYS+ 34 - HN PHE 91 19.03 +/- 4.66 0.181% * 0.1766% (0.60 1.0 0.02 0.02) = 0.001% QB LYS+ 109 - HN LEU 71 35.49 +/-13.61 0.452% * 0.0597% (0.20 1.0 0.02 0.02) = 0.001% HD2 LYS+ 34 - HN LEU 71 15.02 +/- 1.61 0.249% * 0.0713% (0.24 1.0 0.02 0.02) = 0.000% HD2 LYS+ 34 - HN ASP- 54 19.14 +/- 2.10 0.101% * 0.1703% (0.58 1.0 0.02 0.02) = 0.000% QD1 LEU 71 - HN PHE 91 19.31 +/- 2.78 0.120% * 0.1417% (0.49 1.0 0.02 0.02) = 0.000% HB2 LEU 37 - HN ASP- 54 21.04 +/- 2.70 0.083% * 0.1647% (0.56 1.0 0.02 0.02) = 0.000% HB3 LEU 71 - HN PHE 91 22.52 +/- 3.74 0.078% * 0.1754% (0.60 1.0 0.02 0.02) = 0.000% QB LYS+ 109 - HN PHE 91 32.26 +/- 7.89 0.090% * 0.1478% (0.51 1.0 0.02 0.02) = 0.000% QB LYS+ 109 - HN ASP- 54 36.22 +/-11.91 0.088% * 0.1425% (0.49 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN PHE 91 20.83 +/- 3.90 0.104% * 0.1197% (0.41 1.0 0.02 0.02) = 0.000% HB2 LEU 61 - HN LEU 71 11.21 +/- 3.12 0.885% * 0.0110% (0.04 1.0 0.02 0.29) = 0.000% HB2 LEU 37 - HN LEU 71 17.37 +/- 1.52 0.131% * 0.0689% (0.24 1.0 0.02 0.02) = 0.000% QG2 THR 10 - HN LEU 71 12.92 +/- 1.26 0.359% * 0.0236% (0.08 1.0 0.02 0.02) = 0.000% HB2 LEU 61 - HN PHE 91 18.56 +/- 5.42 0.280% * 0.0273% (0.09 1.0 0.02 0.02) = 0.000% HG LEU 37 - HN PHE 91 18.42 +/- 4.58 0.224% * 0.0310% (0.11 1.0 0.02 0.02) = 0.000% HB2 LEU 61 - HN ASP- 54 16.10 +/- 2.42 0.194% * 0.0263% (0.09 1.0 0.02 0.02) = 0.000% HD2 LYS+ 33 - HN PHE 91 19.90 +/- 3.44 0.099% * 0.0394% (0.13 1.0 0.02 0.02) = 0.000% HD2 LYS+ 33 - HN LEU 71 15.20 +/- 1.21 0.221% * 0.0159% (0.05 1.0 0.02 0.02) = 0.000% HD2 LYS+ 33 - HN ASP- 54 21.45 +/- 1.55 0.070% * 0.0380% (0.13 1.0 0.02 0.02) = 0.000% HG LEU 37 - HN ASP- 54 21.49 +/- 3.09 0.084% * 0.0299% (0.10 1.0 0.02 0.02) = 0.000% HG LEU 37 - HN LEU 71 18.06 +/- 2.07 0.123% * 0.0125% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 539 (1.94, 8.07, 120.60 ppm): 21 chemical-shift based assignments, quality = 0.232, support = 7.01, residual support = 170.3: O HB2 LEU 71 - HN LEU 71 3.02 +/- 0.55 58.224% * 85.7657% (0.24 10.0 7.19 181.03) = 93.851% kept HB3 GLN 56 - HN ASP- 54 4.55 +/- 0.79 25.920% * 12.5678% (0.16 1.0 4.26 6.30) = 6.122% kept HB2 LEU 71 - HN ASP- 54 11.20 +/- 2.14 2.844% * 0.2049% (0.56 1.0 0.02 0.02) = 0.011% HB2 MET 46 - HN PHE 91 12.40 +/- 1.94 1.159% * 0.1425% (0.39 1.0 0.02 0.02) = 0.003% HG3 PRO 23 - HN LEU 71 8.48 +/- 1.22 3.852% * 0.0303% (0.08 1.0 0.02 0.02) = 0.002% HB3 GLU- 19 - HN PHE 91 18.62 +/- 4.53 0.537% * 0.1599% (0.44 1.0 0.02 0.02) = 0.002% HB3 GLU- 19 - HN ASP- 54 16.49 +/- 2.73 0.533% * 0.1542% (0.42 1.0 0.02 0.02) = 0.002% HB3 GLU- 36 - HN PHE 91 16.01 +/- 3.52 1.016% * 0.0751% (0.21 1.0 0.02 0.02) = 0.001% HB2 LEU 71 - HN PHE 91 22.10 +/- 3.69 0.269% * 0.2125% (0.59 1.0 0.02 0.02) = 0.001% HB3 GLU- 19 - HN LEU 71 18.99 +/- 3.50 0.684% * 0.0645% (0.18 1.0 0.02 0.02) = 0.001% HB3 GLN 56 - HN LEU 71 11.47 +/- 2.31 1.586% * 0.0247% (0.07 1.0 0.02 0.02) = 0.001% HG3 PRO 23 - HN ASP- 54 16.34 +/- 1.67 0.475% * 0.0724% (0.20 1.0 0.02 0.02) = 0.001% HB2 MET 46 - HN ASP- 54 20.38 +/- 1.60 0.239% * 0.1374% (0.38 1.0 0.02 0.02) = 0.001% HB3 GLN 56 - HN PHE 91 20.47 +/- 4.48 0.401% * 0.0612% (0.17 1.0 0.02 0.02) = 0.000% HB2 MET 46 - HN LEU 71 19.43 +/- 1.48 0.277% * 0.0575% (0.16 1.0 0.02 0.02) = 0.000% HB3 GLU- 36 - HN ASP- 54 21.26 +/- 1.28 0.213% * 0.0724% (0.20 1.0 0.02 0.02) = 0.000% HG3 PRO 23 - HN PHE 91 23.33 +/- 2.66 0.165% * 0.0751% (0.21 1.0 0.02 0.02) = 0.000% HB2 LYS+ 33 - HN LEU 71 14.06 +/- 0.97 0.720% * 0.0156% (0.04 1.0 0.02 0.02) = 0.000% HB3 GLU- 36 - HN LEU 71 17.70 +/- 1.45 0.365% * 0.0303% (0.08 1.0 0.02 0.02) = 0.000% HB2 LYS+ 33 - HN PHE 91 19.86 +/- 2.59 0.281% * 0.0386% (0.11 1.0 0.02 0.02) = 0.000% HB2 LYS+ 33 - HN ASP- 54 20.35 +/- 1.49 0.239% * 0.0372% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 540 (8.48, 8.07, 120.60 ppm): 12 chemical-shift based assignments, quality = 0.211, support = 3.89, residual support = 29.0: HN LEU 68 - HN LEU 71 4.14 +/- 0.23 45.606% * 74.1232% (0.20 4.41 33.86) = 84.770% kept HN GLU- 89 - HN PHE 91 5.16 +/- 1.09 29.452% * 20.1067% (0.25 0.98 1.98) = 14.850% kept HN ASN 12 - HN PHE 91 8.89 +/- 2.21 13.379% * 0.6448% (0.39 0.02 0.02) = 0.216% kept HN GLU- 60 - HN LEU 71 9.41 +/- 1.62 5.076% * 0.3489% (0.21 0.02 0.02) = 0.044% HN GLU- 60 - HN ASP- 54 12.86 +/- 1.55 1.847% * 0.8338% (0.51 0.02 0.02) = 0.039% HN LEU 68 - HN ASP- 54 13.14 +/- 1.54 1.634% * 0.8029% (0.49 0.02 0.02) = 0.033% HN GLU- 60 - HN PHE 91 18.28 +/- 4.93 1.186% * 0.8646% (0.53 0.02 0.02) = 0.026% HN ASN 12 - HN ASP- 54 18.57 +/- 1.57 0.550% * 0.6218% (0.38 0.02 0.02) = 0.009% HN LEU 68 - HN PHE 91 23.47 +/- 2.60 0.290% * 0.8326% (0.51 0.02 0.02) = 0.006% HN GLU- 89 - HN ASP- 54 22.11 +/- 3.58 0.432% * 0.3952% (0.24 0.02 0.02) = 0.004% HN ASN 12 - HN LEU 71 21.89 +/- 1.61 0.326% * 0.2602% (0.16 0.02 0.02) = 0.002% HN GLU- 89 - HN LEU 71 25.71 +/- 2.84 0.224% * 0.1654% (0.10 0.02 0.02) = 0.001% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 541 (4.33, 7.70, 120.47 ppm): 8 chemical-shift based assignments, quality = 0.783, support = 0.718, residual support = 0.609: HA LYS+ 69 - HN VAL 73 5.50 +/- 1.52 44.031% * 68.3710% (0.77 0.80 0.70) = 86.323% kept HA ASP- 75 - HN VAL 73 7.84 +/- 0.73 17.835% * 23.4905% (0.91 0.23 0.02) = 12.013% kept HA ASP- 55 - HN VAL 73 9.76 +/- 2.06 17.417% * 1.7772% (0.80 0.02 0.02) = 0.888% kept HA LYS+ 66 - HN VAL 73 10.49 +/- 1.34 8.530% * 1.5657% (0.70 0.02 0.02) = 0.383% kept HA ASN 29 - HN VAL 73 12.57 +/- 1.31 4.889% * 1.4073% (0.63 0.02 0.02) = 0.197% kept HA SER 95 - HN VAL 73 25.38 +/- 6.64 1.337% * 1.8374% (0.82 0.02 0.02) = 0.070% HA ALA 65 - HN VAL 73 13.39 +/- 1.32 3.799% * 0.6324% (0.28 0.02 0.02) = 0.069% HA VAL 82 - HN VAL 73 18.02 +/- 1.92 2.163% * 0.9185% (0.41 0.02 0.02) = 0.057% Distance limit 4.39 A violated in 7 structures by 0.89 A, kept. Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 542 (1.61, 7.70, 120.47 ppm): 12 chemical-shift based assignments, quality = 0.737, support = 3.9, residual support = 56.8: O HB VAL 73 - HN VAL 73 3.19 +/- 0.44 59.460% * 98.3694% (0.74 10.0 3.91 57.04) = 99.569% kept HB3 LYS+ 58 - HN VAL 73 5.11 +/- 1.14 22.651% * 1.0709% (0.85 1.0 0.19 0.02) = 0.413% kept QG2 THR 10 - HN VAL 73 10.04 +/- 1.69 3.338% * 0.0853% (0.64 1.0 0.02 0.02) = 0.005% HB3 GLN 49 - HN VAL 73 10.06 +/- 1.72 3.613% * 0.0598% (0.45 1.0 0.02 0.02) = 0.004% QD LYS+ 66 - HN VAL 73 9.40 +/- 1.50 2.865% * 0.0646% (0.48 1.0 0.02 0.02) = 0.003% HG2 LYS+ 34 - HN VAL 73 12.78 +/- 2.35 1.984% * 0.0646% (0.48 1.0 0.02 0.02) = 0.002% HD3 LYS+ 34 - HN VAL 73 13.71 +/- 1.60 1.147% * 0.0745% (0.56 1.0 0.02 0.02) = 0.001% HB2 LEU 57 - HN VAL 73 10.12 +/- 1.45 3.175% * 0.0190% (0.14 1.0 0.02 0.02) = 0.001% HB3 LEU 37 - HN VAL 73 17.76 +/- 2.11 0.568% * 0.0984% (0.74 1.0 0.02 0.02) = 0.001% HB2 ARG+ 47 - HN VAL 73 15.20 +/- 1.90 0.872% * 0.0419% (0.31 1.0 0.02 0.02) = 0.001% QD LYS+ 92 - HN VAL 73 22.66 +/- 4.05 0.287% * 0.0274% (0.20 1.0 0.02 0.02) = 0.000% QD LYS+ 120 - HN VAL 73 62.98 +/-17.85 0.039% * 0.0243% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.03 A, kept. Peak 543 (7.68, 7.70, 120.47 ppm): 1 diagonal assignment: HN VAL 73 - HN VAL 73 (0.74) kept Peak 544 (0.90, 7.70, 120.47 ppm): 7 chemical-shift based assignments, quality = 0.629, support = 4.13, residual support = 56.8: QG1 VAL 73 - HN VAL 73 3.00 +/- 0.56 73.960% * 96.4629% (0.63 4.15 57.04) = 99.512% kept QD1 LEU 7 - HN VAL 73 5.67 +/- 1.20 22.515% * 1.4878% (0.16 0.25 0.02) = 0.467% kept QG2 VAL 38 - HN VAL 73 12.67 +/- 1.38 1.175% * 0.5867% (0.80 0.02 0.02) = 0.010% QG1 VAL 39 - HN VAL 73 13.66 +/- 1.45 0.999% * 0.4646% (0.63 0.02 0.02) = 0.006% QG1 VAL 97 - HN VAL 73 21.21 +/- 5.63 0.427% * 0.4646% (0.63 0.02 0.02) = 0.003% QD1 LEU 37 - HN VAL 73 14.51 +/- 2.16 0.804% * 0.1506% (0.20 0.02 0.02) = 0.002% QG1 VAL 114 - HN VAL 73 43.70 +/-14.23 0.120% * 0.3829% (0.52 0.02 0.02) = 0.001% Distance limit 3.34 A violated in 0 structures by 0.06 A, kept. Peak 545 (0.73, 7.70, 120.47 ppm): 8 chemical-shift based assignments, quality = 0.233, support = 4.52, residual support = 54.2: QG2 VAL 73 - HN VAL 73 3.76 +/- 0.41 48.440% * 70.3223% (0.23 4.75 57.04) = 94.857% kept QD1 ILE 79 - HN VAL 73 6.94 +/- 2.24 17.139% * 6.2068% (0.26 0.38 2.38) = 2.962% kept QG1 VAL 4 - HN VAL 73 10.15 +/- 0.57 2.743% * 10.6204% (0.31 0.52 0.02) = 0.811% kept QG2 VAL 4 - HN VAL 73 10.23 +/- 1.01 2.966% * 8.8120% (0.26 0.53 0.02) = 0.728% kept QD1 LEU 57 - HN VAL 73 9.14 +/- 1.36 4.554% * 1.5762% (0.26 0.10 0.02) = 0.200% kept QD1 LEU 61 - HN VAL 73 9.85 +/- 3.77 14.459% * 0.4051% (0.31 0.02 0.02) = 0.163% kept QD2 LEU 35 - HN VAL 73 9.14 +/- 1.44 5.407% * 1.0652% (0.82 0.02 0.02) = 0.160% kept QG2 ILE 48 - HN VAL 73 9.61 +/- 1.59 4.291% * 0.9920% (0.77 0.02 0.02) = 0.119% kept Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 546 (3.47, 7.70, 120.47 ppm): 1 chemical-shift based assignment, quality = 0.798, support = 3.6, residual support = 17.6: O HA2 GLY 72 - HN VAL 73 3.18 +/- 0.49 100.000% *100.0000% (0.80 10.0 3.60 17.56) = 100.000% kept Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 547 (1.13, 7.70, 120.47 ppm): 8 chemical-shift based assignments, quality = 0.9, support = 4.19, residual support = 18.8: HB3 LEU 68 - HN VAL 73 3.84 +/- 1.33 57.765% * 95.4910% (0.90 4.22 18.87) = 99.360% kept HG3 ARG+ 78 - HN VAL 73 10.02 +/- 1.97 9.488% * 2.6902% (0.90 0.12 3.61) = 0.460% kept QG2 THR 2 - HN VAL 73 8.77 +/- 2.07 9.546% * 0.4607% (0.92 0.02 0.02) = 0.079% HB3 LYS+ 20 - HN VAL 73 12.19 +/- 1.76 4.660% * 0.4368% (0.87 0.02 0.02) = 0.037% QG2 THR 10 - HN VAL 73 10.04 +/- 1.69 9.285% * 0.1578% (0.31 0.02 0.02) = 0.026% QG2 THR 14 - HN VAL 73 15.98 +/- 2.52 2.082% * 0.4618% (0.92 0.02 0.02) = 0.017% HG3 LYS+ 20 - HN VAL 73 12.79 +/- 2.15 4.901% * 0.1733% (0.35 0.02 0.02) = 0.015% QG2 THR 11 - HN VAL 73 15.00 +/- 1.64 2.274% * 0.1284% (0.26 0.02 0.02) = 0.005% Distance limit 4.74 A violated in 0 structures by 0.16 A, kept. Peak 548 (3.12, 7.70, 120.47 ppm): 2 chemical-shift based assignments, quality = 0.917, support = 4.25, residual support = 57.0: O HA VAL 73 - HN VAL 73 2.46 +/- 0.30 99.727% * 99.9691% (0.92 10.0 4.25 57.04) = 100.000% kept HB2 PHE 16 - HN VAL 73 19.06 +/- 2.83 0.273% * 0.0309% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 549 (6.45, 7.70, 120.47 ppm): 1 chemical-shift based assignment, quality = 0.703, support = 4.1, residual support = 35.6: QE TYR 5 - HN VAL 73 4.77 +/- 0.99 100.000% *100.0000% (0.70 4.10 35.58) = 100.000% kept Distance limit 4.98 A violated in 1 structures by 0.33 A, kept. Peak 550 (4.13, 7.70, 120.47 ppm): 5 chemical-shift based assignments, quality = 0.911, support = 3.6, residual support = 17.6: O HA1 GLY 72 - HN VAL 73 2.80 +/- 0.59 98.243% * 99.7700% (0.91 10.0 3.60 17.56) = 99.999% kept HA LYS+ 34 - HN VAL 73 14.08 +/- 1.65 1.107% * 0.0451% (0.41 1.0 0.02 0.02) = 0.001% HA ARG+ 115 - HN VAL 73 55.05 +/-17.83 0.166% * 0.0903% (0.82 1.0 0.02 0.02) = 0.000% HA LYS+ 119 - HN VAL 73 65.40 +/-19.54 0.108% * 0.0769% (0.70 1.0 0.02 0.02) = 0.000% HA VAL 84 - HN VAL 73 20.88 +/- 1.81 0.375% * 0.0176% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 551 (1.94, 7.70, 120.47 ppm): 8 chemical-shift based assignments, quality = 0.918, support = 2.36, residual support = 3.82: HB2 LEU 71 - HN VAL 73 4.82 +/- 0.45 54.065% * 97.8605% (0.92 2.37 3.83) = 99.731% kept HB3 GLU- 19 - HN VAL 73 15.11 +/- 3.34 8.481% * 0.7173% (0.80 0.02 0.02) = 0.115% kept HB3 GLN 56 - HN VAL 73 9.05 +/- 1.34 10.146% * 0.3399% (0.38 0.02 0.02) = 0.065% HG3 PRO 23 - HN VAL 73 8.98 +/- 1.46 11.728% * 0.1841% (0.20 0.02 0.02) = 0.041% HB2 LYS+ 66 - HN VAL 73 8.85 +/- 1.22 10.953% * 0.1276% (0.14 0.02 0.02) = 0.026% HB2 MET 46 - HN VAL 73 17.73 +/- 2.14 1.417% * 0.4025% (0.45 0.02 0.02) = 0.011% QB GLU- 94 - HN VAL 73 22.22 +/- 6.06 1.741% * 0.1841% (0.20 0.02 0.02) = 0.006% HB3 GLU- 36 - HN VAL 73 17.07 +/- 1.88 1.468% * 0.1841% (0.20 0.02 0.02) = 0.005% Distance limit 4.80 A violated in 0 structures by 0.16 A, kept. Peak 552 (1.76, 7.70, 120.47 ppm): 12 chemical-shift based assignments, quality = 0.78, support = 1.85, residual support = 3.64: QD1 LEU 71 - HN VAL 73 5.92 +/- 0.51 17.259% * 57.7035% (0.89 2.18 3.83) = 52.897% kept HB3 LEU 71 - HN VAL 73 5.49 +/- 0.72 22.413% * 34.0171% (0.67 1.71 3.83) = 40.496% kept HB3 LYS+ 58 - HN VAL 73 5.11 +/- 1.14 27.725% * 3.0777% (0.55 0.19 0.02) = 4.532% kept QB ARG+ 78 - HN VAL 73 8.09 +/- 1.59 11.229% * 3.0130% (0.85 0.12 3.61) = 1.797% kept HB2 LEU 61 - HN VAL 73 12.06 +/- 2.94 4.129% * 0.3331% (0.56 0.02 0.02) = 0.073% QG2 THR 10 - HN VAL 73 10.04 +/- 1.69 4.920% * 0.1636% (0.27 0.02 0.02) = 0.043% HB3 LYS+ 66 - HN VAL 73 10.00 +/- 1.14 3.751% * 0.2061% (0.35 0.02 0.02) = 0.041% QB LYS+ 109 - HN VAL 73 35.23 +/-12.99 1.292% * 0.5195% (0.87 0.02 0.02) = 0.036% HD2 LYS+ 34 - HN VAL 73 13.79 +/- 1.84 1.639% * 0.3772% (0.63 0.02 0.02) = 0.033% HD2 LYS+ 20 - HN VAL 73 13.59 +/- 2.07 2.014% * 0.2258% (0.38 0.02 0.02) = 0.024% HB2 LEU 37 - HN VAL 73 16.49 +/- 1.95 1.064% * 0.2673% (0.45 0.02 0.02) = 0.015% QB GLU- 3 - HN VAL 73 11.50 +/- 1.15 2.565% * 0.0962% (0.16 0.02 0.02) = 0.013% Distance limit 4.75 A violated in 0 structures by 0.01 A, kept. Peak 553 (2.20, 7.70, 120.47 ppm): 13 chemical-shift based assignments, quality = 0.74, support = 3.5, residual support = 18.8: HB2 LEU 68 - HN VAL 73 3.82 +/- 1.45 46.973% * 40.6221% (0.70 3.23 18.87) = 58.143% kept HG LEU 68 - HN VAL 73 5.26 +/- 1.45 24.400% * 55.8031% (0.80 3.91 18.87) = 41.489% kept HG2 GLN 49 - HN VAL 73 11.66 +/- 1.84 5.352% * 1.2391% (0.23 0.30 0.02) = 0.202% kept HG3 GLU- 19 - HN VAL 73 15.07 +/- 3.05 5.552% * 0.2515% (0.70 0.02 0.02) = 0.043% HB2 MET 26 - HN VAL 73 9.93 +/- 1.51 4.400% * 0.2855% (0.80 0.02 0.02) = 0.038% HG2 PRO 23 - HN VAL 73 10.53 +/- 1.34 3.806% * 0.1476% (0.41 0.02 0.02) = 0.017% HG2 GLU- 3 - HN VAL 73 12.85 +/- 1.70 1.653% * 0.3038% (0.85 0.02 0.02) = 0.015% HG3 GLU- 3 - HN VAL 73 13.28 +/- 2.09 1.546% * 0.3038% (0.85 0.02 0.02) = 0.014% QG GLU- 89 - HN VAL 73 18.60 +/- 2.69 1.635% * 0.2855% (0.80 0.02 0.02) = 0.014% HG3 GLU- 36 - HN VAL 73 16.31 +/- 1.98 1.519% * 0.2855% (0.80 0.02 0.02) = 0.013% HB2 GLU- 36 - HN VAL 73 16.24 +/- 2.00 1.961% * 0.0733% (0.20 0.02 0.02) = 0.004% QG GLU- 98 - HN VAL 73 23.58 +/- 6.70 0.726% * 0.1863% (0.52 0.02 0.02) = 0.004% QG GLU- 101 - HN VAL 73 24.95 +/- 7.47 0.476% * 0.2129% (0.59 0.02 0.02) = 0.003% Distance limit 5.26 A violated in 0 structures by 0.06 A, kept. Peak 554 (3.87, 7.70, 120.47 ppm): 11 chemical-shift based assignments, quality = 0.825, support = 2.92, residual support = 18.4: HA LEU 68 - HN VAL 73 3.32 +/- 1.13 80.552% * 70.1378% (0.82 2.98 18.87) = 97.347% kept HB3 SER 67 - HN VAL 73 8.44 +/- 1.65 5.555% * 26.7921% (0.89 1.06 0.02) = 2.565% kept HA1 GLY 108 - HN VAL 73 37.88 +/-14.00 5.021% * 0.5209% (0.91 0.02 0.02) = 0.045% QB SER 95 - HN VAL 73 21.99 +/- 6.14 1.130% * 0.4971% (0.87 0.02 0.02) = 0.010% HA VAL 39 - HN VAL 73 18.45 +/- 1.41 0.967% * 0.5151% (0.90 0.02 0.02) = 0.009% HB THR 41 - HN VAL 73 20.23 +/- 2.64 0.871% * 0.4971% (0.87 0.02 0.02) = 0.007% HA LYS+ 33 - HN VAL 73 14.63 +/- 1.26 1.662% * 0.1972% (0.35 0.02 0.02) = 0.006% HB3 SER 45 - HN VAL 73 22.48 +/- 1.82 0.512% * 0.4713% (0.82 0.02 0.02) = 0.004% HD2 PRO 17 - HN VAL 73 17.51 +/- 2.61 1.643% * 0.1170% (0.20 0.02 0.02) = 0.003% HA VAL 38 - HN VAL 73 17.25 +/- 1.42 1.100% * 0.1622% (0.28 0.02 0.02) = 0.003% QB SER 103 - HN VAL 73 26.45 +/- 8.23 0.985% * 0.0920% (0.16 0.02 0.02) = 0.002% Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 556 (4.53, 7.25, 120.33 ppm): 10 chemical-shift based assignments, quality = 0.965, support = 5.83, residual support = 66.2: O HA SER 45 - HN MET 46 3.15 +/- 0.24 81.385% * 97.6584% (0.97 10.0 5.84 66.32) = 99.810% kept HA THR 41 - HN MET 46 7.85 +/- 1.47 7.881% * 1.8515% (0.76 1.0 0.48 5.23) = 0.183% kept HB THR 11 - HN MET 46 10.53 +/- 1.39 3.481% * 0.0493% (0.49 1.0 0.02 0.02) = 0.002% HA PHE 91 - HN MET 46 14.68 +/- 1.85 0.979% * 0.0957% (0.95 1.0 0.02 0.02) = 0.001% HB THR 10 - HN MET 46 11.53 +/- 2.11 2.528% * 0.0312% (0.31 1.0 0.02 0.02) = 0.001% HA LYS+ 20 - HN MET 46 15.48 +/- 1.93 0.788% * 0.0992% (0.98 1.0 0.02 0.02) = 0.001% HA ASP- 93 - HN MET 46 16.75 +/- 3.47 1.285% * 0.0345% (0.34 1.0 0.02 0.02) = 0.001% HA TYR 100 - HN MET 46 20.74 +/- 5.82 0.701% * 0.0573% (0.57 1.0 0.02 0.02) = 0.001% HA PRO 23 - HN MET 46 19.70 +/- 1.62 0.359% * 0.0977% (0.97 1.0 0.02 0.02) = 0.000% HA MET 96 - HN MET 46 19.95 +/- 4.42 0.613% * 0.0252% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 557 (1.97, 7.25, 120.33 ppm): 8 chemical-shift based assignments, quality = 0.566, support = 7.29, residual support = 122.8: O HB2 MET 46 - HN MET 46 2.88 +/- 0.59 82.364% * 99.2512% (0.57 10.0 7.29 122.83) = 99.970% kept HB3 GLU- 36 - HN MET 46 6.20 +/- 0.82 11.171% * 0.1521% (0.87 1.0 0.02 0.02) = 0.021% HB2 LYS+ 33 - HN MET 46 11.28 +/- 1.64 3.012% * 0.1738% (0.99 1.0 0.02 0.02) = 0.006% HG3 PRO 23 - HN MET 46 17.05 +/- 1.67 0.632% * 0.1521% (0.87 1.0 0.02 0.02) = 0.001% HG2 PRO 17 - HN MET 46 18.83 +/- 2.47 0.561% * 0.1404% (0.80 1.0 0.02 0.02) = 0.001% QG MET 102 - HN MET 46 21.80 +/- 7.62 1.314% * 0.0270% (0.15 1.0 0.02 0.02) = 0.000% HB3 MET 26 - HN MET 46 20.17 +/- 2.61 0.449% * 0.0598% (0.34 1.0 0.02 0.02) = 0.000% HB2 GLU- 19 - HN MET 46 18.84 +/- 1.90 0.497% * 0.0437% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.04 A, kept. Peak 558 (5.10, 7.25, 120.33 ppm): 2 chemical-shift based assignments, quality = 0.566, support = 7.36, residual support = 122.8: O HA MET 46 - HN MET 46 2.89 +/- 0.04 96.715% * 99.9509% (0.57 10.0 7.36 122.83) = 99.998% kept HA THR 11 - HN MET 46 9.70 +/- 1.26 3.285% * 0.0491% (0.28 1.0 0.02 0.02) = 0.002% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 559 (1.81, 7.25, 120.33 ppm): 8 chemical-shift based assignments, quality = 0.98, support = 8.0, residual support = 122.8: O HB3 MET 46 - HN MET 46 3.10 +/- 0.43 84.854% * 99.6731% (0.98 10.0 8.00 122.83) = 99.990% kept HB2 LEU 35 - HN MET 46 10.01 +/- 1.54 3.733% * 0.0882% (0.87 1.0 0.02 0.02) = 0.004% HG LEU 35 - HN MET 46 10.62 +/- 1.59 3.204% * 0.0882% (0.87 1.0 0.02 0.02) = 0.003% QG2 THR 10 - HN MET 46 9.11 +/- 1.18 4.514% * 0.0195% (0.19 1.0 0.02 0.02) = 0.001% HG2 LYS+ 32 - HN MET 46 12.10 +/- 1.40 1.897% * 0.0456% (0.45 1.0 0.02 0.02) = 0.001% HB2 LEU 50 - HN MET 46 13.95 +/- 1.09 1.053% * 0.0347% (0.34 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN MET 46 17.69 +/- 1.57 0.496% * 0.0307% (0.30 1.0 0.02 0.02) = 0.000% QB GLU- 3 - HN MET 46 22.33 +/- 1.36 0.250% * 0.0201% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.04 A, kept. Peak 560 (7.78, 7.25, 120.33 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 10.3, residual support = 66.3: T HN SER 45 - HN MET 46 2.09 +/- 0.39 90.076% * 99.8341% (0.95 10.00 10.29 66.32) = 99.992% kept HN LEU 37 - HN MET 46 7.98 +/- 1.44 7.375% * 0.0640% (0.61 1.00 0.02 0.02) = 0.005% HN GLU- 36 - HN MET 46 7.99 +/- 0.68 2.549% * 0.1019% (0.97 1.00 0.02 0.02) = 0.003% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 561 (7.24, 7.25, 120.33 ppm): 1 diagonal assignment: HN MET 46 - HN MET 46 (0.95) kept Peak 562 (3.88, 7.25, 120.33 ppm): 10 chemical-shift based assignments, quality = 0.975, support = 6.06, residual support = 65.5: HB3 SER 45 - HN MET 46 4.06 +/- 0.38 63.774% * 93.7041% (0.98 6.14 66.32) = 98.682% kept HB THR 41 - HN MET 46 7.18 +/- 1.48 16.701% * 4.5234% (0.61 0.48 5.23) = 1.247% kept HA LYS+ 33 - HN MET 46 9.42 +/- 0.93 6.173% * 0.2381% (0.76 0.02 0.02) = 0.024% HA VAL 39 - HN MET 46 10.23 +/- 1.42 4.551% * 0.2140% (0.69 0.02 0.99) = 0.016% HA VAL 38 - HN MET 46 11.41 +/- 1.32 3.933% * 0.2140% (0.69 0.02 0.02) = 0.014% QB SER 95 - HN MET 46 17.42 +/- 4.54 1.937% * 0.1889% (0.61 0.02 0.02) = 0.006% HA LEU 68 - HN MET 46 18.35 +/- 1.27 0.766% * 0.3053% (0.98 0.02 0.02) = 0.004% HA1 GLY 108 - HN MET 46 33.60 +/-12.55 0.675% * 0.2702% (0.87 0.02 0.02) = 0.003% HB3 SER 67 - HN MET 46 20.16 +/- 1.80 0.609% * 0.2876% (0.92 0.02 0.02) = 0.003% HB3 SER 27 - HN MET 46 17.84 +/- 1.76 0.880% * 0.0546% (0.18 0.02 0.02) = 0.001% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 563 (2.23, 7.25, 120.33 ppm): 5 chemical-shift based assignments, quality = 0.834, support = 6.67, residual support = 122.7: HG2 MET 46 - HN MET 46 4.32 +/- 0.64 58.717% * 98.9636% (0.84 6.68 122.83) = 99.859% kept HG2 GLN 49 - HN MET 46 9.72 +/- 1.92 12.980% * 0.3273% (0.92 0.02 0.02) = 0.073% HG3 GLU- 36 - HN MET 46 6.67 +/- 1.14 24.218% * 0.1094% (0.31 0.02 0.02) = 0.046% QG GLU- 94 - HN MET 46 17.26 +/- 3.33 2.933% * 0.3422% (0.97 0.02 0.02) = 0.017% HG2 PRO 23 - HN MET 46 17.11 +/- 1.87 1.152% * 0.2575% (0.73 0.02 0.02) = 0.005% Distance limit 4.24 A violated in 0 structures by 0.29 A, kept. Peak 564 (3.71, 7.25, 120.33 ppm): 2 chemical-shift based assignments, quality = 0.607, support = 5.65, residual support = 31.8: HA VAL 43 - HN MET 46 2.93 +/- 0.48 98.220% * 99.7608% (0.61 5.65 31.78) = 99.996% kept HA2 GLY 59 - HN MET 46 14.27 +/- 2.03 1.780% * 0.2392% (0.41 0.02 0.02) = 0.004% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 565 (0.85, 7.25, 120.33 ppm): 11 chemical-shift based assignments, quality = 0.909, support = 7.24, residual support = 44.6: QG2 VAL 84 - HN MET 46 3.83 +/- 0.89 37.703% * 45.2969% (0.84 8.12 46.44) = 54.102% kept QG1 VAL 84 - HN MET 46 4.30 +/- 1.13 29.841% * 44.3472% (1.00 6.65 46.44) = 41.923% kept QG2 VAL 39 - HN MET 46 7.08 +/- 1.98 12.890% * 9.5718% (0.98 1.46 0.99) = 3.909% kept QD2 LEU 37 - HN MET 46 8.40 +/- 2.21 9.419% * 0.1070% (0.80 0.02 0.02) = 0.032% QD1 ILE 9 - HN MET 46 10.63 +/- 2.45 2.530% * 0.1333% (1.00 0.02 0.02) = 0.011% QG2 ILE 79 - HN MET 46 9.39 +/- 1.19 2.766% * 0.1070% (0.80 0.02 0.02) = 0.009% QG2 ILE 9 - HN MET 46 10.85 +/- 1.97 1.958% * 0.1324% (0.99 0.02 0.02) = 0.008% QD1 LEU 68 - HN MET 46 15.32 +/- 1.81 0.610% * 0.1159% (0.87 0.02 0.02) = 0.002% QD1 LEU 50 - HN MET 46 12.78 +/- 1.07 1.004% * 0.0650% (0.49 0.02 0.02) = 0.002% HG LEU 71 - HN MET 46 17.43 +/- 1.13 0.395% * 0.0864% (0.65 0.02 0.02) = 0.001% QD1 LEU 7 - HN MET 46 13.59 +/- 1.22 0.885% * 0.0371% (0.28 0.02 0.02) = 0.001% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 566 (0.98, 7.25, 120.33 ppm): 5 chemical-shift based assignments, quality = 0.834, support = 5.31, residual support = 22.4: QG2 VAL 43 - HN MET 46 4.19 +/- 0.83 29.284% * 59.9563% (0.80 7.29 31.78) = 55.602% kept QG2 THR 41 - HN MET 46 4.82 +/- 2.07 35.942% * 30.8985% (1.00 3.02 5.23) = 35.169% kept QG1 VAL 43 - HN MET 46 3.86 +/- 0.56 32.205% * 9.0459% (0.41 2.14 31.78) = 9.226% kept QG1 VAL 38 - HN MET 46 10.71 +/- 0.90 1.340% * 0.0634% (0.31 0.02 0.02) = 0.003% QG2 THR 106 - HN MET 46 25.66 +/- 9.99 1.229% * 0.0360% (0.18 0.02 0.02) = 0.001% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 567 (9.06, 7.25, 120.33 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 6.99, residual support = 84.7: T HN ARG+ 47 - HN MET 46 4.47 +/- 0.12 100.000% *100.0000% (0.95 10.00 6.99 84.68) = 100.000% kept Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 568 (4.09, 7.25, 120.33 ppm): 6 chemical-shift based assignments, quality = 0.606, support = 5.65, residual support = 66.3: HB2 SER 45 - HN MET 46 4.12 +/- 0.39 82.775% * 98.2277% (0.61 5.66 66.32) = 99.968% kept HA LYS+ 34 - HN MET 46 10.36 +/- 2.36 13.252% * 0.0884% (0.15 0.02 0.02) = 0.014% HA THR 106 - HN MET 46 29.74 +/-11.47 1.687% * 0.4968% (0.87 0.02 0.02) = 0.010% HA1 GLY 25 - HN MET 46 22.19 +/- 1.51 0.599% * 0.5136% (0.90 0.02 0.02) = 0.004% HB THR 106 - HN MET 46 29.82 +/-11.27 1.629% * 0.1768% (0.31 0.02 0.02) = 0.004% HA LYS+ 120 - HN MET 46 64.80 +/-17.23 0.058% * 0.4968% (0.87 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 569 (4.83, 7.25, 120.33 ppm): 4 chemical-shift based assignments, quality = 0.775, support = 0.02, residual support = 0.02: HA ASN 12 - HN MET 46 8.14 +/- 1.18 45.630% * 46.4657% (0.95 0.02 0.02) = 67.588% kept HA THR 10 - HN MET 46 11.87 +/- 1.81 19.436% * 25.8432% (0.53 0.02 0.02) = 16.011% kept HA GLN 49 - HN MET 46 10.59 +/- 1.26 22.762% * 16.7553% (0.34 0.02 0.02) = 12.158% kept HA ILE 79 - HN MET 46 12.62 +/- 0.81 12.172% * 10.9359% (0.22 0.02 0.02) = 4.243% kept Distance limit 5.50 A violated in 15 structures by 1.90 A, eliminated. Peak unassigned. Peak 570 (8.03, 7.25, 120.33 ppm): 5 chemical-shift based assignments, quality = 0.897, support = 8.09, residual support = 33.9: T HN ASP- 44 - HN MET 46 3.94 +/- 0.31 95.405% * 99.8398% (0.90 10.00 8.09 33.90) = 99.998% kept HN LYS+ 92 - HN MET 46 15.51 +/- 2.21 2.346% * 0.0630% (0.57 1.00 0.02 0.02) = 0.002% HN LYS+ 109 - HN MET 46 34.53 +/-12.72 1.315% * 0.0499% (0.45 1.00 0.02 0.02) = 0.001% HN ALA 24 - HN MET 46 21.22 +/- 1.48 0.735% * 0.0278% (0.25 1.00 0.02 0.02) = 0.000% HN VAL 114 - HN MET 46 48.16 +/-14.52 0.199% * 0.0195% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 571 (1.94, 8.09, 120.34 ppm): 21 chemical-shift based assignments, quality = 0.897, support = 7.13, residual support = 177.1: O HB2 LEU 71 - HN LEU 71 3.02 +/- 0.55 48.868% * 94.4117% (0.91 10.0 7.19 181.03) = 97.745% kept HB3 GLN 56 - HN ASP- 54 4.55 +/- 0.79 20.861% * 5.0670% (0.23 1.0 4.26 6.30) = 2.239% kept HB3 GLU- 19 - HN GLU- 8 6.81 +/- 2.02 15.650% * 0.0171% (0.17 1.0 0.02 0.02) = 0.006% HB2 LEU 71 - HN ASP- 54 11.20 +/- 2.14 2.345% * 0.0692% (0.67 1.0 0.02 0.02) = 0.003% HG3 PRO 23 - HN LEU 71 8.48 +/- 1.22 3.214% * 0.0265% (0.26 1.0 0.02 0.02) = 0.002% HB3 GLU- 19 - HN LEU 71 18.99 +/- 3.50 0.576% * 0.0763% (0.74 1.0 0.02 0.02) = 0.001% HB3 GLN 56 - HN LEU 71 11.47 +/- 2.31 1.265% * 0.0325% (0.31 1.0 0.02 0.02) = 0.001% HB3 GLU- 19 - HN ASP- 54 16.49 +/- 2.73 0.375% * 0.0559% (0.54 1.0 0.02 0.02) = 0.000% HB2 LEU 71 - HN GLU- 8 13.44 +/- 1.17 0.662% * 0.0212% (0.20 1.0 0.02 0.02) = 0.000% QB GLU- 94 - HN ASP- 54 21.30 +/- 6.26 1.016% * 0.0122% (0.12 1.0 0.02 0.02) = 0.000% HB2 MET 46 - HN LEU 71 19.43 +/- 1.48 0.228% * 0.0539% (0.52 1.0 0.02 0.02) = 0.000% QB GLU- 94 - HN LEU 71 23.80 +/- 6.57 0.665% * 0.0167% (0.16 1.0 0.02 0.02) = 0.000% HB3 GLU- 36 - HN LEU 71 17.70 +/- 1.45 0.300% * 0.0265% (0.26 1.0 0.02 0.02) = 0.000% HB2 MET 46 - HN ASP- 54 20.38 +/- 1.60 0.194% * 0.0395% (0.38 1.0 0.02 0.02) = 0.000% HG3 PRO 23 - HN ASP- 54 16.34 +/- 1.67 0.391% * 0.0194% (0.19 1.0 0.02 0.02) = 0.000% HB2 MET 46 - HN GLU- 8 14.32 +/- 1.58 0.588% * 0.0121% (0.12 1.0 0.02 0.02) = 0.000% HB3 GLN 56 - HN GLU- 8 13.36 +/- 1.77 0.634% * 0.0073% (0.07 1.0 0.02 0.02) = 0.000% HG3 PRO 23 - HN GLU- 8 12.82 +/- 1.12 0.746% * 0.0059% (0.06 1.0 0.02 0.02) = 0.000% HB3 GLU- 36 - HN ASP- 54 21.26 +/- 1.28 0.172% * 0.0194% (0.19 1.0 0.02 0.02) = 0.000% HB3 GLU- 36 - HN GLU- 8 15.60 +/- 2.18 0.514% * 0.0059% (0.06 1.0 0.02 0.02) = 0.000% QB GLU- 94 - HN GLU- 8 19.90 +/- 6.42 0.738% * 0.0037% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.04 A, kept. Peak 572 (1.76, 8.09, 120.34 ppm): 33 chemical-shift based assignments, quality = 0.818, support = 7.26, residual support = 175.6: O HB3 LEU 71 - HN LEU 71 2.83 +/- 0.67 30.877% * 64.0937% (0.80 10.0 7.57 181.03) = 71.589% kept QD1 LEU 71 - HN LEU 71 3.36 +/- 1.12 27.206% * 25.7353% (0.92 1.0 6.97 181.03) = 25.327% kept HB3 LYS+ 58 - HN LEU 71 5.41 +/- 2.34 9.312% * 6.1828% (0.57 1.0 2.71 4.35) = 2.083% kept QB ARG+ 78 - HN GLU- 8 5.48 +/- 1.60 10.534% * 2.1358% (0.20 1.0 2.60 8.84) = 0.814% kept HB3 LYS+ 66 - HN LEU 71 5.18 +/- 0.80 4.828% * 0.5402% (0.23 1.0 0.59 31.85) = 0.094% QG2 THR 10 - HN GLU- 8 5.55 +/- 0.91 4.300% * 0.4888% (0.06 1.0 1.92 2.16) = 0.076% QB ARG+ 78 - HN ASP- 54 6.06 +/- 1.76 4.150% * 0.0537% (0.67 1.0 0.02 0.02) = 0.008% QD1 LEU 71 - HN ASP- 54 11.13 +/- 2.07 0.660% * 0.0541% (0.67 1.0 0.02 0.02) = 0.001% QB ARG+ 78 - HN LEU 71 11.91 +/- 1.17 0.481% * 0.0732% (0.91 1.0 0.02 0.02) = 0.001% QB LYS+ 109 - HN LEU 71 35.49 +/-13.61 0.370% * 0.0737% (0.92 1.0 0.02 0.02) = 0.001% HB3 LYS+ 58 - HN ASP- 54 8.69 +/- 1.33 0.801% * 0.0335% (0.42 1.0 0.02 0.02) = 0.001% HB2 LEU 61 - HN LEU 71 11.21 +/- 3.12 0.656% * 0.0331% (0.41 1.0 0.02 0.29) = 0.001% HB3 LEU 71 - HN ASP- 54 11.64 +/- 2.09 0.419% * 0.0470% (0.58 1.0 0.02 0.02) = 0.001% HD2 LYS+ 34 - HN LEU 71 15.02 +/- 1.61 0.193% * 0.0617% (0.77 1.0 0.02 0.02) = 0.000% QG2 THR 10 - HN ASP- 54 10.55 +/- 2.11 0.614% * 0.0166% (0.21 1.0 0.02 0.02) = 0.000% HD2 LYS+ 20 - HN GLU- 8 7.75 +/- 1.40 1.749% * 0.0046% (0.06 1.0 0.02 1.97) = 0.000% QG2 THR 10 - HN LEU 71 12.92 +/- 1.26 0.278% * 0.0227% (0.28 1.0 0.02 0.02) = 0.000% HD2 LYS+ 34 - HN GLU- 8 11.91 +/- 1.76 0.401% * 0.0139% (0.17 1.0 0.02 0.02) = 0.000% HB2 LEU 37 - HN LEU 71 17.37 +/- 1.52 0.103% * 0.0478% (0.60 1.0 0.02 0.02) = 0.000% QD1 LEU 71 - HN GLU- 8 12.96 +/- 1.20 0.263% * 0.0166% (0.21 1.0 0.02 0.02) = 0.000% QB LYS+ 109 - HN ASP- 54 36.22 +/-11.91 0.071% * 0.0540% (0.67 1.0 0.02 0.02) = 0.000% HB2 LEU 61 - HN ASP- 54 16.10 +/- 2.42 0.153% * 0.0243% (0.30 1.0 0.02 0.02) = 0.000% HD2 LYS+ 34 - HN ASP- 54 19.14 +/- 2.10 0.079% * 0.0452% (0.56 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN GLU- 8 12.74 +/- 1.58 0.345% * 0.0103% (0.13 1.0 0.02 0.02) = 0.000% HB3 LEU 71 - HN GLU- 8 14.04 +/- 1.26 0.198% * 0.0144% (0.18 1.0 0.02 0.02) = 0.000% HD2 LYS+ 20 - HN LEU 71 16.48 +/- 1.74 0.132% * 0.0205% (0.26 1.0 0.02 0.02) = 0.000% HB2 LEU 37 - HN ASP- 54 21.04 +/- 2.70 0.066% * 0.0350% (0.44 1.0 0.02 0.02) = 0.000% HB2 LEU 37 - HN GLU- 8 14.92 +/- 1.36 0.201% * 0.0107% (0.13 1.0 0.02 0.02) = 0.000% HB3 LYS+ 66 - HN ASP- 54 16.49 +/- 2.15 0.130% * 0.0135% (0.17 1.0 0.02 0.02) = 0.000% HD2 LYS+ 20 - HN ASP- 54 17.28 +/- 1.57 0.105% * 0.0151% (0.19 1.0 0.02 0.02) = 0.000% HB2 LEU 61 - HN GLU- 8 16.07 +/- 2.81 0.182% * 0.0074% (0.09 1.0 0.02 0.02) = 0.000% QB LYS+ 109 - HN GLU- 8 34.74 +/-12.26 0.063% * 0.0166% (0.21 1.0 0.02 0.02) = 0.000% HB3 LYS+ 66 - HN GLU- 8 19.21 +/- 1.31 0.081% * 0.0041% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 573 (4.29, 8.09, 120.34 ppm): 24 chemical-shift based assignments, quality = 0.124, support = 4.1, residual support = 29.4: HA ASP- 55 - HN ASP- 54 3.96 +/- 0.28 57.113% * 72.4725% (0.12 4.15 29.84) = 98.597% kept HB2 SER 27 - HN LEU 71 8.87 +/- 1.28 11.144% * 2.6240% (0.89 0.02 0.02) = 0.697% kept HA VAL 82 - HN GLU- 8 12.74 +/- 1.26 1.983% * 3.8789% (0.11 0.24 0.02) = 0.183% kept HA LYS+ 109 - HN LEU 71 40.42 +/-15.13 2.303% * 2.6652% (0.90 0.02 0.02) = 0.146% kept HB THR 62 - HN LEU 71 13.63 +/- 1.41 1.772% * 1.4305% (0.48 0.02 2.42) = 0.060% HA LEU 35 - HN LEU 71 13.85 +/- 1.52 1.685% * 1.0205% (0.35 0.02 0.02) = 0.041% HA THR 111 - HN LEU 71 45.33 +/-16.12 0.629% * 2.3585% (0.80 0.02 0.02) = 0.035% HB2 SER 27 - HN ASP- 54 19.23 +/- 2.54 0.714% * 1.9224% (0.65 0.02 0.02) = 0.033% HA LEU 35 - HN GLU- 8 10.77 +/- 3.15 5.782% * 0.2292% (0.08 0.02 0.02) = 0.032% HA LYS+ 109 - HN ASP- 54 41.12 +/-13.41 0.675% * 1.9526% (0.66 0.02 0.02) = 0.031% HA ASP- 55 - HN GLU- 8 10.21 +/- 2.02 7.563% * 0.1070% (0.04 0.02 0.02) = 0.019% HA ASP- 55 - HN LEU 71 13.56 +/- 1.60 1.689% * 0.4762% (0.16 0.02 0.02) = 0.019% HA LEU 35 - HN ASP- 54 16.45 +/- 1.48 0.882% * 0.7476% (0.25 0.02 0.02) = 0.016% HA VAL 82 - HN LEU 71 20.66 +/- 1.23 0.454% * 1.4305% (0.48 0.02 0.02) = 0.015% HA VAL 82 - HN ASP- 54 18.83 +/- 1.10 0.559% * 1.0480% (0.35 0.02 0.02) = 0.014% HB THR 62 - HN ASP- 54 19.05 +/- 1.15 0.542% * 1.0480% (0.35 0.02 0.02) = 0.014% HA THR 111 - HN ASP- 54 45.92 +/-14.31 0.234% * 1.7279% (0.58 0.02 0.02) = 0.010% HB2 SER 27 - HN GLU- 8 17.90 +/- 1.83 0.673% * 0.5894% (0.20 0.02 0.02) = 0.009% HA SER 95 - HN LEU 71 26.82 +/- 7.42 0.776% * 0.4195% (0.14 0.02 0.02) = 0.008% HA THR 111 - HN GLU- 8 44.26 +/-15.27 0.430% * 0.5298% (0.18 0.02 0.02) = 0.005% HA LYS+ 109 - HN GLU- 8 39.52 +/-13.72 0.360% * 0.5987% (0.20 0.02 0.02) = 0.005% HB THR 62 - HN GLU- 8 19.10 +/- 2.12 0.612% * 0.3213% (0.11 0.02 0.02) = 0.005% HA SER 95 - HN ASP- 54 24.73 +/- 6.87 0.540% * 0.3074% (0.10 0.02 0.02) = 0.004% HA SER 95 - HN GLU- 8 23.48 +/- 6.24 0.887% * 0.0942% (0.03 0.02 0.02) = 0.002% Distance limit 3.64 A violated in 0 structures by 0.30 A, kept. Peak 574 (7.66, 8.09, 120.34 ppm): 9 chemical-shift based assignments, quality = 0.912, support = 9.65, residual support = 65.5: T HN GLY 72 - HN LEU 71 2.41 +/- 0.17 94.257% * 98.8962% (0.91 10.00 9.66 65.49) = 99.983% kept T HN GLY 72 - HN ASP- 54 10.11 +/- 1.85 1.824% * 0.7245% (0.67 10.00 0.02 0.02) = 0.014% T HN GLY 72 - HN GLU- 8 13.03 +/- 0.99 0.658% * 0.2221% (0.20 10.00 0.02 0.02) = 0.002% HN LYS+ 33 - HN LEU 71 12.04 +/- 0.70 0.790% * 0.0605% (0.56 1.00 0.02 0.02) = 0.001% HN LYS+ 33 - HN ASP- 54 18.41 +/- 1.08 0.228% * 0.0443% (0.41 1.00 0.02 0.02) = 0.000% HN LYS+ 33 - HN GLU- 8 14.00 +/- 1.96 0.622% * 0.0136% (0.13 1.00 0.02 0.02) = 0.000% HN PHE 16 - HN ASP- 54 17.04 +/- 2.40 0.380% * 0.0145% (0.13 1.00 0.02 0.02) = 0.000% HN PHE 16 - HN GLU- 8 11.35 +/- 1.57 1.109% * 0.0044% (0.04 1.00 0.02 0.02) = 0.000% HN PHE 16 - HN LEU 71 22.93 +/- 2.77 0.132% * 0.0197% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 575 (1.06, 8.09, 120.34 ppm): 12 chemical-shift based assignments, quality = 0.821, support = 7.98, residual support = 178.9: QD2 LEU 71 - HN LEU 71 3.25 +/- 0.64 53.885% * 92.4099% (0.83 8.07 181.03) = 98.833% kept HB3 LEU 50 - HN LEU 71 7.63 +/- 1.68 9.336% * 2.8287% (0.83 0.25 0.12) = 0.524% kept QG2 THR 10 - HN GLU- 8 5.55 +/- 0.91 14.339% * 1.1578% (0.04 1.92 2.16) = 0.330% kept HB3 LEU 50 - HN GLU- 8 9.62 +/- 1.95 5.066% * 1.5662% (0.19 0.61 2.11) = 0.157% kept QB ALA 81 - HN GLU- 8 7.71 +/- 1.09 5.618% * 1.1601% (0.19 0.45 0.02) = 0.129% kept HB3 LEU 50 - HN ASP- 54 10.43 +/- 1.03 2.192% * 0.1679% (0.60 0.02 0.02) = 0.007% QD2 LEU 71 - HN ASP- 54 11.13 +/- 1.72 1.993% * 0.1679% (0.60 0.02 0.02) = 0.007% QB ALA 81 - HN LEU 71 13.60 +/- 1.32 1.036% * 0.2291% (0.83 0.02 0.02) = 0.005% QB ALA 81 - HN ASP- 54 13.40 +/- 0.98 1.017% * 0.1679% (0.60 0.02 0.02) = 0.003% QG2 THR 10 - HN ASP- 54 10.55 +/- 2.11 3.158% * 0.0394% (0.14 0.02 0.02) = 0.002% QG2 THR 10 - HN LEU 71 12.92 +/- 1.26 1.243% * 0.0537% (0.19 0.02 0.02) = 0.001% QD2 LEU 71 - HN GLU- 8 13.34 +/- 1.29 1.117% * 0.0515% (0.19 0.02 0.02) = 0.001% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 576 (2.45, 8.09, 120.34 ppm): 12 chemical-shift based assignments, quality = 0.328, support = 4.52, residual support = 38.1: O HB3 ASP- 54 - HN ASP- 54 3.30 +/- 0.18 90.662% * 98.8622% (0.33 10.0 4.52 38.12) = 99.993% kept HB3 ASP- 54 - HN LEU 71 13.59 +/- 2.05 1.599% * 0.1349% (0.45 1.0 0.02 0.02) = 0.002% HB3 ASP- 90 - HN ASP- 54 21.36 +/- 3.57 0.473% * 0.1314% (0.44 1.0 0.02 0.02) = 0.001% QB ASP- 15 - HN ASP- 54 16.51 +/- 2.67 1.065% * 0.0565% (0.19 1.0 0.02 0.02) = 0.001% HB3 ASP- 83 - HN LEU 71 24.77 +/- 1.36 0.226% * 0.2405% (0.80 1.0 0.02 0.02) = 0.001% HB3 ASP- 83 - HN ASP- 54 23.37 +/- 1.13 0.272% * 0.1762% (0.58 1.0 0.02 0.02) = 0.001% HB3 ASP- 54 - HN GLU- 8 13.78 +/- 2.02 1.573% * 0.0303% (0.10 1.0 0.02 0.02) = 0.001% HB3 ASP- 90 - HN LEU 71 25.06 +/- 3.23 0.243% * 0.1793% (0.60 1.0 0.02 0.02) = 0.000% HB3 ASP- 83 - HN GLU- 8 17.05 +/- 1.23 0.738% * 0.0540% (0.18 1.0 0.02 0.02) = 0.000% HB3 ASP- 90 - HN GLU- 8 17.11 +/- 2.55 0.852% * 0.0403% (0.13 1.0 0.02 0.02) = 0.000% QB ASP- 15 - HN GLU- 8 12.89 +/- 1.67 1.937% * 0.0173% (0.06 1.0 0.02 0.02) = 0.000% QB ASP- 15 - HN LEU 71 22.56 +/- 2.98 0.359% * 0.0771% (0.26 1.0 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.02 A, kept. Peak 579 (0.83, 8.09, 120.34 ppm): 30 chemical-shift based assignments, quality = 0.806, support = 7.17, residual support = 154.5: HG LEU 71 - HN LEU 71 3.43 +/- 0.62 28.751% * 67.3747% (0.91 7.85 181.03) = 83.606% kept QD1 LEU 68 - HN LEU 71 5.09 +/- 0.78 10.523% * 16.0383% (0.38 4.51 33.86) = 7.284% kept QG2 ILE 9 - HN GLU- 8 5.05 +/- 1.58 18.100% * 4.9193% (0.17 3.16 7.33) = 3.843% kept QG2 ILE 79 - HN GLU- 8 5.47 +/- 1.27 11.156% * 5.6761% (0.20 2.94 7.90) = 2.733% kept QD1 ILE 9 - HN GLU- 8 5.35 +/- 1.48 14.732% * 3.8983% (0.14 2.92 7.33) = 2.479% kept QG2 ILE 79 - HN LEU 71 10.45 +/- 1.97 1.205% * 0.1716% (0.91 0.02 0.02) = 0.009% QD2 LEU 61 - HN LEU 71 10.08 +/- 3.03 3.145% * 0.0650% (0.35 0.02 0.29) = 0.009% QG2 ILE 79 - HN ASP- 54 10.28 +/- 1.10 1.070% * 0.1257% (0.67 0.02 0.02) = 0.006% HG LEU 71 - HN ASP- 54 13.41 +/- 2.02 0.706% * 0.1257% (0.67 0.02 0.02) = 0.004% QG2 ILE 9 - HN ASP- 54 11.83 +/- 2.94 0.822% * 0.1016% (0.54 0.02 0.02) = 0.004% QD1 ILE 9 - HN ASP- 54 12.27 +/- 2.50 0.742% * 0.0871% (0.46 0.02 0.02) = 0.003% QD1 ILE 9 - HN LEU 71 14.84 +/- 2.16 0.417% * 0.1190% (0.63 0.02 0.02) = 0.002% QG2 ILE 9 - HN LEU 71 14.70 +/- 2.07 0.337% * 0.1387% (0.74 0.02 0.02) = 0.002% QD2 LEU 61 - HN ASP- 54 13.32 +/- 3.11 0.955% * 0.0476% (0.25 0.02 0.02) = 0.002% QG2 VAL 39 - HN LEU 71 16.65 +/- 1.93 0.302% * 0.1446% (0.77 0.02 0.02) = 0.002% QD1 LEU 68 - HN ASP- 54 11.36 +/- 1.35 0.795% * 0.0522% (0.28 0.02 0.02) = 0.002% QG2 VAL 84 - HN LEU 71 17.03 +/- 0.88 0.223% * 0.1697% (0.90 0.02 0.02) = 0.002% QG2 VAL 84 - HN ASP- 54 16.80 +/- 1.14 0.234% * 0.1244% (0.66 0.02 0.02) = 0.001% QG2 VAL 39 - HN GLU- 8 12.85 +/- 3.61 0.727% * 0.0325% (0.17 0.02 0.02) = 0.001% QG1 VAL 84 - HN LEU 71 18.30 +/- 1.22 0.174% * 0.1323% (0.70 0.02 0.02) = 0.001% QG2 VAL 84 - HN GLU- 8 13.49 +/- 1.37 0.561% * 0.0381% (0.20 0.02 0.02) = 0.001% QG2 VAL 39 - HN ASP- 54 17.81 +/- 1.45 0.198% * 0.1060% (0.56 0.02 0.02) = 0.001% QD1 LEU 68 - HN GLU- 8 9.83 +/- 0.97 1.237% * 0.0160% (0.08 0.02 0.02) = 0.001% QD2 LEU 37 - HN LEU 71 15.70 +/- 1.75 0.324% * 0.0591% (0.31 0.02 0.02) = 0.001% QG1 VAL 84 - HN ASP- 54 18.47 +/- 1.40 0.165% * 0.0970% (0.52 0.02 0.02) = 0.001% HG LEU 71 - HN GLU- 8 15.02 +/- 1.07 0.360% * 0.0386% (0.20 0.02 0.02) = 0.001% QD2 LEU 61 - HN GLU- 8 14.02 +/- 3.09 0.840% * 0.0146% (0.08 0.02 0.02) = 0.001% QG1 VAL 84 - HN GLU- 8 15.17 +/- 1.42 0.362% * 0.0297% (0.16 0.02 0.02) = 0.000% QD2 LEU 37 - HN ASP- 54 18.23 +/- 2.30 0.241% * 0.0433% (0.23 0.02 0.02) = 0.000% QD2 LEU 37 - HN GLU- 8 12.87 +/- 1.94 0.593% * 0.0133% (0.07 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.01 A, kept. Peak 580 (1.58, 8.09, 120.34 ppm): 33 chemical-shift based assignments, quality = 0.629, support = 3.08, residual support = 7.18: HB3 LYS+ 58 - HN LEU 71 5.41 +/- 2.34 17.875% * 24.1953% (0.71 2.71 4.35) = 34.081% kept QD LYS+ 69 - HN LEU 71 4.02 +/- 0.27 20.379% * 20.2499% (0.38 4.28 9.68) = 32.520% kept QD LYS+ 58 - HN LEU 71 6.20 +/- 2.01 9.799% * 31.3987% (0.92 2.73 4.35) = 24.246% kept QD LYS+ 66 - HN LEU 71 5.37 +/- 0.74 10.379% * 5.5120% (0.52 0.85 31.85) = 4.508% kept QG2 THR 10 - HN GLU- 8 5.55 +/- 0.91 9.463% * 3.8930% (0.16 1.92 2.16) = 2.903% kept HB2 LEU 57 - HN ASP- 54 8.78 +/- 0.65 1.964% * 7.2176% (0.65 0.89 0.02) = 1.117% kept HB2 LEU 57 - HN LEU 71 11.90 +/- 2.02 0.857% * 4.8385% (0.89 0.44 0.02) = 0.327% kept QD LYS+ 58 - HN ASP- 54 5.43 +/- 1.53 13.654% * 0.1683% (0.67 0.02 0.02) = 0.181% kept HB3 LYS+ 58 - HN ASP- 54 8.69 +/- 1.33 2.224% * 0.1310% (0.52 0.02 0.02) = 0.023% QG2 THR 10 - HN ASP- 54 10.55 +/- 2.11 1.659% * 0.1323% (0.53 0.02 0.02) = 0.017% QG2 THR 10 - HN LEU 71 12.92 +/- 1.26 0.666% * 0.1806% (0.72 0.02 0.02) = 0.009% HG3 LYS+ 34 - HN LEU 71 14.07 +/- 1.86 0.542% * 0.2125% (0.85 0.02 0.02) = 0.009% HB3 GLN 49 - HN ASP- 54 11.13 +/- 1.35 1.069% * 0.1023% (0.41 0.02 0.02) = 0.009% HB3 GLN 49 - HN LEU 71 12.08 +/- 1.45 0.775% * 0.1397% (0.56 0.02 0.02) = 0.009% HG2 ARG+ 47 - HN LEU 71 17.62 +/- 1.60 0.256% * 0.2302% (0.92 0.02 0.02) = 0.005% QD LYS+ 58 - HN GLU- 8 11.19 +/- 1.64 1.134% * 0.0516% (0.21 0.02 0.02) = 0.005% HG2 ARG+ 47 - HN ASP- 54 17.24 +/- 1.72 0.281% * 0.1687% (0.67 0.02 0.02) = 0.004% HG3 LYS+ 34 - HN GLU- 8 11.53 +/- 1.38 0.934% * 0.0477% (0.19 0.02 0.02) = 0.004% HB2 LEU 57 - HN GLU- 8 12.95 +/- 1.79 0.815% * 0.0499% (0.20 0.02 0.02) = 0.003% QD LYS+ 69 - HN ASP- 54 13.47 +/- 1.68 0.560% * 0.0693% (0.28 0.02 0.02) = 0.003% HG3 LYS+ 34 - HN ASP- 54 18.37 +/- 2.42 0.240% * 0.1557% (0.62 0.02 0.02) = 0.003% HB3 GLN 49 - HN GLU- 8 10.96 +/- 1.36 1.122% * 0.0314% (0.13 0.02 0.02) = 0.003% QD LYS+ 66 - HN ASP- 54 15.56 +/- 1.54 0.364% * 0.0955% (0.38 0.02 0.02) = 0.003% HG2 ARG+ 47 - HN GLU- 8 14.39 +/- 2.30 0.606% * 0.0517% (0.21 0.02 0.02) = 0.002% HB3 LYS+ 58 - HN GLU- 8 12.74 +/- 1.58 0.721% * 0.0402% (0.16 0.02 0.02) = 0.002% HB3 LEU 37 - HN LEU 71 18.65 +/- 1.61 0.205% * 0.0711% (0.28 0.02 0.02) = 0.001% QB ARG+ 115 - HN GLU- 8 48.10 +/-16.36 0.243% * 0.0513% (0.20 0.02 0.02) = 0.001% QB ARG+ 115 - HN LEU 71 49.21 +/-16.22 0.053% * 0.2282% (0.91 0.02 0.02) = 0.001% QB ARG+ 115 - HN ASP- 54 49.23 +/-15.10 0.058% * 0.1672% (0.67 0.02 0.02) = 0.001% QD LYS+ 66 - HN GLU- 8 17.31 +/- 1.39 0.264% * 0.0293% (0.12 0.02 0.02) = 0.001% HB3 LEU 37 - HN ASP- 54 22.12 +/- 3.06 0.147% * 0.0521% (0.21 0.02 0.02) = 0.001% QD LYS+ 69 - HN GLU- 8 15.61 +/- 1.14 0.347% * 0.0213% (0.08 0.02 0.02) = 0.001% HB3 LEU 37 - HN GLU- 8 15.91 +/- 1.66 0.344% * 0.0160% (0.06 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 581 (2.91, 8.09, 120.34 ppm): 30 chemical-shift based assignments, quality = 0.691, support = 5.89, residual support = 55.5: O HB2 ASP- 54 - HN ASP- 54 3.66 +/- 0.28 29.741% * 55.3658% (0.52 10.0 3.90 38.12) = 52.238% kept HB2 ASP- 70 - HN LEU 71 3.32 +/- 0.49 38.146% * 38.9322% (0.89 1.0 8.16 75.38) = 47.113% kept HB2 ASP- 63 - HN LEU 71 8.36 +/- 1.63 3.679% * 3.1781% (0.89 1.0 0.67 6.75) = 0.371% kept HE3 LYS+ 58 - HN LEU 71 7.49 +/- 2.45 5.324% * 1.4627% (0.18 1.0 1.49 4.35) = 0.247% kept HD3 ARG+ 74 - HN LEU 71 9.65 +/- 2.11 2.640% * 0.0969% (0.90 1.0 0.02 0.02) = 0.008% HB2 ASP- 30 - HN LEU 71 9.80 +/- 0.98 1.760% * 0.0954% (0.89 1.0 0.02 0.11) = 0.005% HD3 ARG+ 74 - HN ASP- 54 9.93 +/- 1.71 2.225% * 0.0710% (0.66 1.0 0.02 0.02) = 0.005% HE3 LYS+ 58 - HN ASP- 54 7.36 +/- 1.89 6.418% * 0.0143% (0.13 1.0 0.02 0.02) = 0.003% HB2 ASP- 70 - HN ASP- 54 14.29 +/- 2.20 0.591% * 0.0699% (0.65 1.0 0.02 0.02) = 0.001% HB2 ASP- 54 - HN LEU 71 14.38 +/- 1.94 0.524% * 0.0756% (0.70 1.0 0.02 0.02) = 0.001% HE3 LYS+ 33 - HN LEU 71 14.84 +/- 1.02 0.432% * 0.0718% (0.67 1.0 0.02 0.02) = 0.001% HB2 ASP- 63 - HN ASP- 54 16.31 +/- 2.04 0.360% * 0.0699% (0.65 1.0 0.02 0.02) = 0.001% HB3 PHE 16 - HN ASP- 54 17.74 +/- 2.93 0.329% * 0.0650% (0.60 1.0 0.02 0.02) = 0.001% HB3 PHE 16 - HN LEU 71 24.11 +/- 3.49 0.226% * 0.0887% (0.83 1.0 0.02 0.02) = 0.001% HD3 ARG+ 74 - HN GLU- 8 12.07 +/- 1.04 0.861% * 0.0218% (0.20 1.0 0.02 0.02) = 0.001% HB3 PHE 16 - HN GLU- 8 12.15 +/- 1.40 0.931% * 0.0199% (0.19 1.0 0.02 0.02) = 0.001% HB2 ASP- 30 - HN ASP- 54 18.37 +/- 1.53 0.243% * 0.0699% (0.65 1.0 0.02 0.02) = 0.001% HB2 ASP- 54 - HN GLU- 8 13.90 +/- 1.99 0.690% * 0.0170% (0.16 1.0 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN GLU- 8 16.35 +/- 3.17 0.715% * 0.0161% (0.15 1.0 0.02 0.02) = 0.000% HB2 ASP- 30 - HN GLU- 8 15.10 +/- 1.67 0.476% * 0.0214% (0.20 1.0 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN ASP- 54 21.24 +/- 1.57 0.155% * 0.0526% (0.49 1.0 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN LEU 71 15.19 +/- 1.12 0.408% * 0.0196% (0.18 1.0 0.02 0.02) = 0.000% HD3 LYS+ 33 - HN LEU 71 16.16 +/- 1.36 0.356% * 0.0196% (0.18 1.0 0.02 0.02) = 0.000% HB2 ASP- 63 - HN GLU- 8 18.30 +/- 2.56 0.276% * 0.0214% (0.20 1.0 0.02 0.02) = 0.000% HB2 ASP- 70 - HN GLU- 8 17.77 +/- 1.13 0.262% * 0.0214% (0.20 1.0 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN GLU- 8 14.21 +/- 2.23 0.809% * 0.0044% (0.04 1.0 0.02 0.02) = 0.000% HD3 LYS+ 33 - HN GLU- 8 17.05 +/- 2.73 0.661% * 0.0044% (0.04 1.0 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN GLU- 8 16.74 +/- 2.60 0.479% * 0.0044% (0.04 1.0 0.02 0.02) = 0.000% HD3 LYS+ 33 - HN ASP- 54 22.52 +/- 2.00 0.144% * 0.0143% (0.13 1.0 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN ASP- 54 21.82 +/- 1.56 0.140% * 0.0143% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 582 (3.73, 8.09, 120.34 ppm): 6 chemical-shift based assignments, quality = 0.104, support = 4.33, residual support = 25.4: O HA2 GLY 53 - HN ASP- 54 3.38 +/- 0.40 90.183% * 98.5315% (0.10 10.0 4.33 25.43) = 99.985% kept HA2 GLY 53 - HN LEU 71 10.85 +/- 2.34 5.504% * 0.1345% (0.14 1.0 0.02 0.02) = 0.008% HA2 GLY 40 - HN LEU 71 22.70 +/- 1.89 0.366% * 0.6661% (0.70 1.0 0.02 0.02) = 0.003% HA2 GLY 40 - HN ASP- 54 24.65 +/- 1.65 0.271% * 0.4880% (0.52 1.0 0.02 0.02) = 0.001% HA2 GLY 40 - HN GLU- 8 17.66 +/- 3.13 0.876% * 0.1496% (0.16 1.0 0.02 0.02) = 0.001% HA2 GLY 53 - HN GLU- 8 12.32 +/- 2.24 2.800% * 0.0302% (0.03 1.0 0.02 0.02) = 0.001% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 583 (0.64, 8.09, 120.34 ppm): 9 chemical-shift based assignments, quality = 0.507, support = 1.01, residual support = 0.758: QB ALA 24 - HN LEU 71 7.44 +/- 0.81 20.753% * 50.7758% (0.67 0.75 0.41) = 50.350% kept QD1 LEU 31 - HN LEU 71 7.38 +/- 0.88 22.450% * 45.3380% (0.35 1.30 1.14) = 48.635% kept QB ALA 24 - HN ASP- 54 12.18 +/- 0.99 4.573% * 0.9920% (0.49 0.02 0.02) = 0.217% kept QD1 ILE 48 - HN LEU 71 12.75 +/- 0.88 4.163% * 0.9810% (0.48 0.02 0.02) = 0.195% kept QD1 LEU 31 - HN GLU- 8 7.91 +/- 1.92 22.025% * 0.1572% (0.08 0.02 0.02) = 0.165% kept QD1 LEU 31 - HN ASP- 54 11.44 +/- 0.70 5.282% * 0.5127% (0.25 0.02 0.02) = 0.129% kept QD1 ILE 48 - HN GLU- 8 10.42 +/- 2.07 11.285% * 0.2204% (0.11 0.02 0.02) = 0.119% kept QB ALA 24 - HN GLU- 8 10.54 +/- 0.73 6.860% * 0.3041% (0.15 0.02 0.02) = 0.100% QD1 ILE 48 - HN ASP- 54 14.76 +/- 1.12 2.610% * 0.7187% (0.35 0.02 0.02) = 0.090% Distance limit 5.24 A violated in 0 structures by 0.56 A, kept. Peak 584 (8.09, 8.09, 120.34 ppm): 3 diagonal assignments: HN LEU 71 - HN LEU 71 (0.91) kept HN ASP- 54 - HN ASP- 54 (0.49) kept HN GLU- 8 - HN GLU- 8 (0.05) kept Peak 586 (3.21, 7.95, 120.51 ppm): 1 chemical-shift based assignment, quality = 0.162, support = 1.0, residual support = 7.53: O QB TRP 117 - HN TRP 117 2.51 +/- 0.28 100.000% *100.0000% (0.16 10.0 1.00 7.53) = 100.000% kept Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 587 (4.25, 7.95, 120.51 ppm): 9 chemical-shift based assignments, quality = 0.0503, support = 1.0, residual support = 1.0: O HA ALA 116 - HN TRP 117 2.30 +/- 0.13 99.621% * 97.0102% (0.05 10.0 1.00 1.00) = 99.999% kept HA MET 26 - HN TRP 117 60.49 +/-19.27 0.053% * 0.6162% (0.16 1.0 0.02 0.02) = 0.000% HA LEU 35 - HN TRP 117 57.24 +/-17.92 0.146% * 0.2144% (0.06 1.0 0.02 0.02) = 0.000% HA GLU- 3 - HN TRP 117 61.56 +/-20.43 0.075% * 0.2584% (0.07 1.0 0.02 0.02) = 0.000% HA LEU 71 - HN TRP 117 59.71 +/-18.44 0.027% * 0.5638% (0.15 1.0 0.02 0.02) = 0.000% HA GLU- 94 - HN TRP 117 55.09 +/- 9.88 0.011% * 0.6162% (0.16 1.0 0.02 0.02) = 0.000% HA GLU- 101 - HN TRP 117 47.63 +/- 4.68 0.013% * 0.4565% (0.12 1.0 0.02 0.02) = 0.000% HB THR 62 - HN TRP 117 57.28 +/-16.94 0.034% * 0.1400% (0.04 1.0 0.02 0.02) = 0.000% HB THR 85 - HN TRP 117 55.75 +/-15.78 0.020% * 0.1244% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 588 (7.23, 7.95, 120.51 ppm): 1 chemical-shift based assignment, quality = 0.0923, support = 0.02, residual support = 0.02: HN MET 46 - HN TRP 117 56.07 +/-16.17 100.000% *100.0000% (0.09 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 50.57 A, eliminated. Peak unassigned. Peak 589 (4.66, 7.95, 120.51 ppm): 7 chemical-shift based assignments, quality = 0.114, support = 0.02, residual support = 0.02: HA LEU 61 - HN TRP 117 58.07 +/-17.30 14.522% * 22.6045% (0.15 0.02 0.02) = 23.307% kept HA SER 67 - HN TRP 117 59.54 +/-18.14 12.681% * 22.6045% (0.15 0.02 0.02) = 20.353% kept HA ARG+ 47 - HN TRP 117 56.17 +/-16.19 14.485% * 17.7814% (0.12 0.02 0.02) = 18.287% kept HA MET 18 - HN TRP 117 57.89 +/-18.54 14.545% * 14.8522% (0.10 0.02 0.02) = 15.338% kept HA PRO 17 - HN TRP 117 56.82 +/-17.44 14.693% * 8.3528% (0.06 0.02 0.02) = 8.714% kept HA SER 27 - HN TRP 117 59.63 +/-18.60 13.336% * 8.3528% (0.06 0.02 0.02) = 7.909% kept HA ASP- 15 - HN TRP 117 55.63 +/-16.47 15.737% * 5.4517% (0.04 0.02 0.02) = 6.091% kept Distance limit 5.50 A violated in 20 structures by 34.67 A, eliminated. Peak unassigned. Peak 590 (7.95, 7.95, 120.51 ppm): 1 diagonal assignment: HN TRP 117 - HN TRP 117 (0.15) kept Peak 591 (1.50, 7.55, 120.06 ppm): 8 chemical-shift based assignments, quality = 0.392, support = 8.2, residual support = 115.2: O HB2 LYS+ 21 - HN LYS+ 21 3.24 +/- 0.39 40.634% * 62.0550% (0.43 10.0 8.19 118.57) = 77.812% kept QD LYS+ 21 - HN LYS+ 21 3.15 +/- 0.81 45.287% * 13.8382% (0.21 1.0 9.08 118.57) = 19.339% kept QG2 THR 10 - HN LYS+ 21 8.57 +/- 1.99 4.212% * 13.7130% (0.72 1.0 2.61 0.02) = 1.782% kept HG12 ILE 9 - HN LYS+ 21 8.96 +/- 2.17 3.370% * 10.0880% (0.70 1.0 1.99 0.02) = 1.049% kept QG LYS+ 33 - HN LYS+ 21 10.96 +/- 2.25 3.109% * 0.1086% (0.75 1.0 0.02 0.02) = 0.010% QD LYS+ 32 - HN LYS+ 21 12.31 +/- 2.37 2.185% * 0.0534% (0.37 1.0 0.02 0.02) = 0.004% HB3 ARG+ 47 - HN LYS+ 21 14.85 +/- 2.98 0.830% * 0.1094% (0.75 1.0 0.02 0.02) = 0.003% HB3 LYS+ 58 - HN LYS+ 21 15.35 +/- 1.10 0.374% * 0.0346% (0.24 1.0 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 592 (4.52, 7.55, 120.06 ppm): 12 chemical-shift based assignments, quality = 0.518, support = 11.0, residual support = 131.5: O HA LYS+ 20 - HN LYS+ 21 2.32 +/- 0.21 94.621% * 89.3214% (0.52 10.0 11.05 131.77) = 99.781% kept HA PRO 23 - HN LYS+ 21 8.83 +/- 0.21 1.828% * 10.0458% (0.70 1.0 1.67 0.02) = 0.217% kept HB THR 11 - HN LYS+ 21 14.59 +/- 1.42 0.481% * 0.1128% (0.65 1.0 0.02 0.02) = 0.001% HA ASP- 93 - HN LYS+ 21 22.18 +/- 6.54 0.446% * 0.0944% (0.55 1.0 0.02 0.02) = 0.000% HA PHE 91 - HN LYS+ 21 20.84 +/- 4.82 0.287% * 0.0789% (0.46 1.0 0.02 0.02) = 0.000% HA MET 96 - HN LYS+ 21 25.81 +/- 7.65 0.282% * 0.0789% (0.46 1.0 0.02 0.02) = 0.000% HA SER 45 - HN LYS+ 21 18.95 +/- 2.16 0.235% * 0.0841% (0.49 1.0 0.02 0.02) = 0.000% HA TYR 100 - HN LYS+ 21 26.18 +/- 8.36 0.642% * 0.0290% (0.17 1.0 0.02 0.02) = 0.000% HA THR 41 - HN LYS+ 21 16.46 +/- 1.96 0.339% * 0.0488% (0.28 1.0 0.02 0.02) = 0.000% HA THR 14 - HN LYS+ 21 16.80 +/- 1.28 0.291% * 0.0535% (0.31 1.0 0.02 0.02) = 0.000% HA ASP- 90 - HN LYS+ 21 19.49 +/- 4.07 0.253% * 0.0324% (0.19 1.0 0.02 0.02) = 0.000% HA THR 62 - HN LYS+ 21 18.14 +/- 2.40 0.295% * 0.0201% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 593 (1.31, 7.55, 120.06 ppm): 10 chemical-shift based assignments, quality = 0.689, support = 8.27, residual support = 118.9: O HB3 LYS+ 21 - HN LYS+ 21 2.56 +/- 0.45 50.895% * 62.1632% (0.74 10.0 8.19 118.57) = 85.474% kept QG LYS+ 21 - HN LYS+ 21 3.46 +/- 0.78 29.670% * 9.3341% (0.26 1.0 8.63 118.57) = 7.482% kept HG2 LYS+ 20 - HN LYS+ 21 4.50 +/- 0.67 11.464% * 21.3271% (0.55 1.0 9.26 131.77) = 6.605% kept QG2 THR 10 - HN LYS+ 21 8.57 +/- 1.99 2.302% * 6.9966% (0.64 1.0 2.61 0.02) = 0.435% kept HG12 ILE 48 - HN LYS+ 21 12.82 +/- 2.97 1.507% * 0.0436% (0.52 1.0 0.02 1.63) = 0.002% HB3 LEU 35 - HN LYS+ 21 10.73 +/- 3.17 2.028% * 0.0196% (0.23 1.0 0.02 0.02) = 0.001% HB3 LEU 31 - HN LYS+ 21 9.66 +/- 1.68 1.431% * 0.0141% (0.17 1.0 0.02 5.85) = 0.001% HG3 LYS+ 58 - HN LYS+ 21 14.66 +/- 0.87 0.254% * 0.0410% (0.49 1.0 0.02 0.02) = 0.000% QG LYS+ 92 - HN LYS+ 21 20.53 +/- 4.93 0.237% * 0.0410% (0.49 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HN LYS+ 21 61.48 +/-18.69 0.212% * 0.0196% (0.23 1.0 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 594 (1.12, 7.55, 120.06 ppm): 9 chemical-shift based assignments, quality = 0.619, support = 11.7, residual support = 130.6: HB3 LYS+ 20 - HN LYS+ 21 3.83 +/- 0.64 38.099% * 64.6114% (0.75 12.13 131.77) = 66.474% kept HG3 LYS+ 20 - HN LYS+ 21 3.84 +/- 1.12 41.633% * 29.0190% (0.37 11.09 131.77) = 32.625% kept QG2 THR 10 - HN LYS+ 21 8.57 +/- 1.99 4.616% * 4.7022% (0.25 2.61 0.02) = 0.586% kept HG3 ARG+ 78 - HN LYS+ 21 11.51 +/- 2.48 8.569% * 1.2946% (0.70 0.26 0.02) = 0.300% kept QG2 THR 2 - HN LYS+ 21 10.63 +/- 0.83 1.948% * 0.1066% (0.75 0.02 0.02) = 0.006% HB3 LEU 68 - HN LYS+ 21 11.25 +/- 1.28 1.368% * 0.0992% (0.70 0.02 0.02) = 0.004% QG2 THR 14 - HN LYS+ 21 12.05 +/- 1.49 1.260% * 0.1054% (0.74 0.02 0.02) = 0.004% QG2 THR 11 - HN LYS+ 21 11.84 +/- 1.64 1.398% * 0.0404% (0.28 0.02 0.02) = 0.002% HG3 LYS+ 32 - HN LYS+ 21 13.92 +/- 2.34 1.108% * 0.0213% (0.15 0.02 0.02) = 0.001% Distance limit 3.73 A violated in 0 structures by 0.02 A, kept. Peak 595 (7.55, 7.55, 120.06 ppm): 1 diagonal assignment: HN LYS+ 21 - HN LYS+ 21 (0.58) kept Peak 596 (5.38, 7.55, 120.06 ppm): 2 chemical-shift based assignments, quality = 0.653, support = 8.87, residual support = 118.6: O HA LYS+ 21 - HN LYS+ 21 2.90 +/- 0.05 95.812% * 99.9607% (0.65 10.0 8.87 118.57) = 99.998% kept HA TYR 5 - HN LYS+ 21 8.36 +/- 0.52 4.188% * 0.0393% (0.26 1.0 0.02 3.47) = 0.002% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 597 (1.78, 7.55, 120.06 ppm): 9 chemical-shift based assignments, quality = 0.74, support = 9.49, residual support = 130.3: HD2 LYS+ 20 - HN LYS+ 21 2.99 +/- 0.90 75.569% * 92.5560% (0.75 9.57 131.77) = 98.857% kept QG2 THR 10 - HN LYS+ 21 8.57 +/- 1.99 12.037% * 6.6280% (0.20 2.61 0.02) = 1.128% kept QB ARG+ 78 - HN LYS+ 21 10.89 +/- 2.02 6.373% * 0.0543% (0.21 0.02 0.02) = 0.005% QB GLU- 3 - HN LYS+ 21 11.87 +/- 0.79 1.831% * 0.1563% (0.60 0.02 0.02) = 0.004% HB2 LEU 61 - HN LYS+ 21 16.46 +/- 2.63 0.919% * 0.1914% (0.74 0.02 0.02) = 0.002% QD1 LEU 71 - HN LYS+ 21 13.30 +/- 1.89 1.684% * 0.0666% (0.26 0.02 0.02) = 0.002% HB3 LYS+ 66 - HN LYS+ 21 19.04 +/- 1.19 0.497% * 0.1914% (0.74 0.02 0.02) = 0.001% HB3 LYS+ 58 - HN LYS+ 21 15.35 +/- 1.10 0.924% * 0.0959% (0.37 0.02 0.02) = 0.001% QB LYS+ 109 - HN LYS+ 21 34.76 +/-13.13 0.166% * 0.0603% (0.23 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 598 (8.73, 7.55, 120.06 ppm): 2 chemical-shift based assignments, quality = 0.653, support = 12.6, residual support = 131.6: T HN LYS+ 20 - HN LYS+ 21 4.35 +/- 0.11 94.039% * 97.8394% (0.65 10.00 12.59 131.77) = 99.860% kept HN LYS+ 32 - HN LYS+ 21 11.59 +/- 1.76 5.961% * 2.1606% (0.52 1.00 0.56 0.02) = 0.140% kept Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 599 (8.53, 7.55, 120.06 ppm): 1 chemical-shift based assignment, quality = 0.727, support = 9.64, residual support = 83.3: T HN TYR 22 - HN LYS+ 21 4.47 +/- 0.11 100.000% *100.0000% (0.73 10.00 9.64 83.35) = 100.000% kept Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 600 (2.88, 7.55, 120.06 ppm): 4 chemical-shift based assignments, quality = 0.545, support = 0.02, residual support = 0.02: HB2 ASP- 83 - HN LYS+ 21 18.50 +/- 2.71 21.892% * 37.6409% (0.65 0.02 0.02) = 37.170% kept HB3 TYR 100 - HN LYS+ 21 26.09 +/- 8.98 18.235% * 41.8779% (0.73 0.02 0.02) = 34.447% kept HE3 LYS+ 33 - HN LYS+ 21 12.91 +/- 4.34 43.830% * 10.8203% (0.19 0.02 0.02) = 21.392% kept HB2 ASP- 54 - HN LYS+ 21 19.73 +/- 1.64 16.043% * 9.6609% (0.17 0.02 0.02) = 6.991% kept Distance limit 5.12 A violated in 16 structures by 6.23 A, eliminated. Peak unassigned. Peak 602 (4.94, 7.55, 120.06 ppm): 3 chemical-shift based assignments, quality = 0.477, support = 5.53, residual support = 25.2: HA ASP- 6 - HN LYS+ 21 4.97 +/- 0.61 57.857% * 41.1597% (0.31 6.81 40.84) = 56.246% kept HA GLU- 19 - HN LYS+ 21 6.05 +/- 0.25 33.559% * 53.9508% (0.70 3.97 5.22) = 42.763% kept HA ILE 48 - HN LYS+ 21 11.64 +/- 2.05 8.584% * 4.8895% (0.60 0.42 1.63) = 0.991% kept Distance limit 5.13 A violated in 0 structures by 0.02 A, kept. Peak 604 (8.90, 7.55, 120.06 ppm): 2 chemical-shift based assignments, quality = 0.396, support = 9.71, residual support = 33.5: HN LEU 7 - HN LYS+ 21 4.58 +/- 0.51 96.310% * 99.6136% (0.40 9.71 33.52) = 99.985% kept HN VAL 43 - HN LYS+ 21 14.58 +/- 1.70 3.690% * 0.3864% (0.75 0.02 0.02) = 0.015% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 605 (2.00, 7.55, 120.06 ppm): 13 chemical-shift based assignments, quality = 0.674, support = 3.19, residual support = 3.79: HB2 GLU- 19 - HN LYS+ 21 6.03 +/- 0.50 25.034% * 58.1840% (0.71 3.97 5.22) = 71.975% kept HB3 LYS+ 34 - HN LYS+ 21 8.25 +/- 2.01 15.035% * 19.6828% (0.70 1.38 0.18) = 14.623% kept HB ILE 9 - HN LYS+ 21 9.01 +/- 1.74 11.096% * 10.8361% (0.75 0.71 0.02) = 5.941% kept QB MET 18 - HN LYS+ 21 7.10 +/- 0.19 14.815% * 5.0733% (0.17 1.47 0.02) = 3.714% kept HB ILE 79 - HN LYS+ 21 8.05 +/- 2.00 15.098% * 4.8045% (0.26 0.91 0.02) = 3.584% kept HB3 MET 26 - HN LYS+ 21 12.45 +/- 1.39 3.125% * 0.2685% (0.65 0.02 0.02) = 0.041% HG3 MET 46 - HN LYS+ 21 13.90 +/- 2.50 2.727% * 0.2685% (0.65 0.02 0.02) = 0.036% QB LYS+ 99 - HN LYS+ 21 22.93 +/- 7.88 5.197% * 0.1056% (0.26 0.02 0.02) = 0.027% QG MET 102 - HN LYS+ 21 26.37 +/- 8.74 1.641% * 0.3089% (0.75 0.02 0.02) = 0.025% HG2 PRO 17 - HN LYS+ 21 12.97 +/- 0.84 2.553% * 0.1273% (0.31 0.02 0.02) = 0.016% HG3 GLU- 60 - HN LYS+ 21 18.22 +/- 2.20 1.008% * 0.2126% (0.52 0.02 0.02) = 0.011% HB VAL 97 - HN LYS+ 21 25.98 +/- 7.90 2.295% * 0.0419% (0.10 0.02 0.02) = 0.005% HB VAL 114 - HN LYS+ 21 51.20 +/-17.58 0.374% * 0.0861% (0.21 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Peak 606 (1.87, 8.49, 119.92 ppm): 10 chemical-shift based assignments, quality = 0.983, support = 5.64, residual support = 74.9: O QB GLU- 60 - HN GLU- 60 2.38 +/- 0.19 84.964% * 82.9250% (0.98 10.0 5.65 75.82) = 98.791% kept HB2 LYS+ 58 - HN GLU- 60 6.75 +/- 1.00 5.150% * 16.6444% (0.88 1.0 4.48 1.24) = 1.202% kept QB LYS+ 32 - HN GLU- 60 7.15 +/- 2.15 6.576% * 0.0436% (0.52 1.0 0.02 0.02) = 0.004% HB2 LYS+ 69 - HN GLU- 60 13.54 +/- 1.60 0.540% * 0.0827% (0.98 1.0 0.02 0.02) = 0.001% QB GLU- 98 - HN GLU- 60 20.20 +/- 6.20 0.603% * 0.0693% (0.82 1.0 0.02 0.02) = 0.001% QB GLU- 89 - HN GLU- 60 16.19 +/- 4.45 0.630% * 0.0503% (0.60 1.0 0.02 0.02) = 0.000% HB VAL 39 - HN GLU- 60 14.17 +/- 2.08 0.524% * 0.0570% (0.68 1.0 0.02 0.02) = 0.000% HB VAL 82 - HN GLU- 60 14.59 +/- 1.51 0.431% * 0.0436% (0.52 1.0 0.02 0.02) = 0.000% HG3 PRO 17 - HN GLU- 60 18.41 +/- 3.86 0.349% * 0.0469% (0.56 1.0 0.02 0.02) = 0.000% QB GLU- 101 - HN GLU- 60 22.48 +/- 5.77 0.234% * 0.0372% (0.44 1.0 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 607 (3.68, 8.49, 119.92 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 4.05, residual support = 27.5: O HA2 GLY 59 - HN GLU- 60 2.61 +/- 0.41 98.699% * 99.9116% (0.96 10.0 4.05 27.52) = 99.999% kept HA VAL 43 - HN GLU- 60 12.60 +/- 1.49 1.301% * 0.0884% (0.85 1.0 0.02 0.02) = 0.001% Distance limit 3.23 A violated in 0 structures by 0.03 A, kept. Peak 608 (4.41, 8.49, 119.92 ppm): 9 chemical-shift based assignments, quality = 0.972, support = 3.95, residual support = 27.2: O HA1 GLY 59 - HN GLU- 60 3.17 +/- 0.39 65.884% * 96.7263% (0.98 10.0 3.96 27.52) = 98.787% kept HA LYS+ 58 - HN GLU- 60 5.56 +/- 1.40 27.621% * 2.8160% (0.15 1.0 3.77 1.24) = 1.206% kept HA GLN 56 - HN GLU- 60 10.08 +/- 1.29 2.693% * 0.0961% (0.98 1.0 0.02 0.02) = 0.004% HA ASP- 70 - HN GLU- 60 11.73 +/- 2.20 2.296% * 0.0549% (0.56 1.0 0.02 0.02) = 0.002% HB THR 42 - HN GLU- 60 16.05 +/- 1.51 0.581% * 0.0869% (0.88 1.0 0.02 0.02) = 0.001% HA SER 103 - HN GLU- 60 27.63 +/- 6.73 0.285% * 0.0627% (0.64 1.0 0.02 0.02) = 0.000% HA TYR 107 - HN GLU- 60 34.42 +/-10.56 0.221% * 0.0588% (0.60 1.0 0.02 0.02) = 0.000% HA SER 113 - HN GLU- 60 48.70 +/-14.97 0.106% * 0.0741% (0.75 1.0 0.02 0.02) = 0.000% HA ARG+ 110 - HN GLU- 60 40.34 +/-13.41 0.314% * 0.0242% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.07 A, kept. Peak 609 (8.49, 8.49, 119.92 ppm): 1 diagonal assignment: HN GLU- 60 - HN GLU- 60 (0.95) kept Peak 610 (4.88, 8.49, 119.92 ppm): 4 chemical-shift based assignments, quality = 0.676, support = 4.84, residual support = 75.8: O HA GLU- 60 - HN GLU- 60 2.90 +/- 0.02 95.459% * 99.8490% (0.68 10.0 4.84 75.82) = 99.998% kept HA ILE 79 - HN GLU- 60 9.47 +/- 1.22 3.179% * 0.0224% (0.15 1.0 0.02 0.02) = 0.001% HA ASP- 83 - HN GLU- 60 16.39 +/- 1.63 0.589% * 0.0882% (0.60 1.0 0.02 0.02) = 0.001% HA ASP- 54 - HN GLU- 60 15.00 +/- 1.49 0.773% * 0.0404% (0.27 1.0 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 611 (2.03, 8.49, 119.92 ppm): 13 chemical-shift based assignments, quality = 0.776, support = 4.56, residual support = 70.9: HG3 GLU- 60 - HN GLU- 60 4.07 +/- 0.42 53.240% * 83.5164% (0.79 4.84 75.82) = 92.950% kept HG3 GLN 49 - HN GLU- 60 5.84 +/- 1.24 25.077% * 13.1767% (0.64 0.94 6.26) = 6.908% kept QB MET 18 - HN GLU- 60 14.83 +/- 2.22 3.807% * 0.4228% (0.96 0.02 0.02) = 0.034% HB3 LYS+ 34 - HN GLU- 60 12.08 +/- 2.88 5.610% * 0.2269% (0.52 0.02 0.02) = 0.027% HB ILE 79 - HN GLU- 60 11.69 +/- 1.37 2.597% * 0.4304% (0.98 0.02 0.02) = 0.023% QG MET 96 - HN GLU- 60 20.08 +/- 6.35 2.824% * 0.3603% (0.82 0.02 0.02) = 0.021% HG3 MET 46 - HN GLU- 60 13.73 +/- 2.17 2.086% * 0.2616% (0.60 0.02 0.02) = 0.011% HB VAL 97 - HN GLU- 60 22.54 +/- 7.32 1.198% * 0.3868% (0.88 0.02 0.02) = 0.010% QB LYS+ 99 - HN GLU- 60 20.29 +/- 5.65 0.926% * 0.4304% (0.98 0.02 0.02) = 0.008% HB ILE 9 - HN GLU- 60 15.60 +/- 2.21 1.214% * 0.1619% (0.37 0.02 0.02) = 0.004% HB2 GLU- 19 - HN GLU- 60 19.49 +/- 2.65 0.858% * 0.0755% (0.17 0.02 0.02) = 0.001% HB VAL 114 - HN GLU- 60 50.32 +/-15.65 0.146% * 0.4304% (0.98 0.02 0.02) = 0.001% QG MET 102 - HN GLU- 60 24.06 +/- 5.97 0.416% * 0.1199% (0.27 0.02 0.02) = 0.001% Distance limit 4.36 A violated in 0 structures by 0.01 A, kept. Peak 612 (2.34, 8.49, 119.92 ppm): 1 chemical-shift based assignment, quality = 0.95, support = 4.98, residual support = 75.8: HG2 GLU- 60 - HN GLU- 60 4.27 +/- 0.50 100.000% *100.0000% (0.95 4.98 75.82) = 100.000% kept Distance limit 4.69 A violated in 0 structures by 0.01 A, kept. Peak 614 (6.89, 8.49, 119.92 ppm): 3 chemical-shift based assignments, quality = 0.931, support = 4.43, residual support = 27.5: T HN GLY 59 - HN GLU- 60 3.79 +/- 0.59 93.243% * 99.9527% (0.93 10.00 4.43 27.52) = 99.998% kept HE22 GLN 56 - HN GLU- 60 12.43 +/- 2.56 4.557% * 0.0209% (0.19 1.00 0.02 0.02) = 0.001% HD22 ASN 88 - HN GLU- 60 17.67 +/- 3.20 2.200% * 0.0263% (0.25 1.00 0.02 0.02) = 0.001% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 615 (0.79, 8.49, 119.92 ppm): 3 chemical-shift based assignments, quality = 0.56, support = 1.76, residual support = 15.5: QD2 LEU 28 - HN GLU- 60 5.49 +/- 2.29 52.524% * 45.3255% (0.88 0.63 0.31) = 51.272% kept QD2 LEU 61 - HN GLU- 60 5.65 +/- 0.93 42.424% * 53.1502% (0.22 2.96 31.64) = 48.562% kept QD2 LEU 7 - HN GLU- 60 11.20 +/- 1.19 5.052% * 1.5243% (0.93 0.02 0.02) = 0.166% kept Distance limit 5.42 A violated in 0 structures by 0.04 A, kept. Peak 616 (1.03, 8.49, 119.92 ppm): 7 chemical-shift based assignments, quality = 0.633, support = 2.85, residual support = 14.9: QG2 THR 62 - HN GLU- 60 5.02 +/- 1.21 29.510% * 84.5296% (0.68 3.03 16.32) = 90.974% kept HB3 LEU 50 - HN GLU- 60 6.36 +/- 1.03 17.061% * 10.4242% (0.19 1.30 0.24) = 6.486% kept QG1 VAL 38 - HN GLU- 60 11.67 +/- 3.79 11.993% * 3.5986% (0.25 0.36 0.02) = 1.574% kept QD2 LEU 71 - HN GLU- 60 5.50 +/- 2.00 29.152% * 0.8448% (0.19 0.11 0.02) = 0.898% kept QG1 VAL 43 - HN GLU- 60 8.94 +/- 1.28 7.752% * 0.1423% (0.17 0.02 0.02) = 0.040% QG2 THR 10 - HN GLU- 60 10.10 +/- 1.18 3.738% * 0.1265% (0.15 0.02 0.02) = 0.017% QG2 THR 106 - HN GLU- 60 28.04 +/- 8.36 0.794% * 0.3340% (0.40 0.02 0.02) = 0.010% Distance limit 4.94 A violated in 0 structures by 0.02 A, kept. Peak 617 (0.13, 8.49, 119.92 ppm): 1 chemical-shift based assignment, quality = 0.908, support = 5.22, residual support = 9.24: QD2 LEU 57 - HN GLU- 60 3.69 +/- 0.67 100.000% *100.0000% (0.91 5.22 9.24) = 100.000% kept Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 618 (1.58, 8.49, 119.92 ppm): 11 chemical-shift based assignments, quality = 0.845, support = 2.3, residual support = 4.32: HB2 LEU 57 - HN GLU- 60 6.37 +/- 1.43 20.118% * 28.2003% (0.91 2.15 9.24) = 33.275% kept HB3 LYS+ 58 - HN GLU- 60 6.21 +/- 0.74 17.518% * 30.5768% (0.75 2.80 1.24) = 31.418% kept QD LYS+ 58 - HN GLU- 60 7.61 +/- 1.37 13.271% * 34.1998% (0.98 2.41 1.24) = 26.621% kept HB3 GLN 49 - HN GLU- 60 5.95 +/- 1.29 25.489% * 5.6182% (0.52 0.75 6.26) = 8.399% kept HG2 ARG+ 47 - HN GLU- 60 10.31 +/- 2.92 7.078% * 0.2822% (0.98 0.02 0.02) = 0.117% kept QG2 THR 10 - HN GLU- 60 10.10 +/- 1.18 4.627% * 0.2248% (0.78 0.02 0.02) = 0.061% HG3 LYS+ 34 - HN GLU- 60 13.78 +/- 3.13 2.400% * 0.2748% (0.95 0.02 0.02) = 0.039% QD LYS+ 66 - HN GLU- 60 11.09 +/- 1.56 4.004% * 0.1386% (0.48 0.02 0.02) = 0.033% QD LYS+ 69 - HN GLU- 60 12.03 +/- 1.66 3.171% * 0.1386% (0.48 0.02 0.02) = 0.026% HB3 LEU 37 - HN GLU- 60 15.05 +/- 3.64 2.169% * 0.0710% (0.25 0.02 0.02) = 0.009% QB ARG+ 115 - HN GLU- 60 47.62 +/-14.53 0.154% * 0.2748% (0.95 0.02 0.02) = 0.002% Distance limit 5.34 A violated in 0 structures by 0.01 A, kept. Peak 619 (3.33, 8.80, 119.90 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 5.14, residual support = 39.4: QB TYR 77 - HN ARG+ 78 2.51 +/- 0.39 89.498% * 83.3764% (0.61 5.18 39.74) = 99.193% kept HB2 HIS 80 - HN ARG+ 78 8.09 +/- 0.70 4.082% * 7.2625% (0.25 1.11 0.02) = 0.394% kept HD2 ARG+ 74 - HN ARG+ 78 9.42 +/- 1.03 3.433% * 6.9337% (0.57 0.46 0.02) = 0.316% kept HA ARG+ 74 - HN ARG+ 78 8.48 +/- 0.88 2.987% * 2.4274% (0.53 0.17 0.02) = 0.096% Distance limit 3.45 A violated in 0 structures by 0.01 A, kept. Peak 620 (8.80, 8.80, 119.90 ppm): 1 diagonal assignment: HN ARG+ 78 - HN ARG+ 78 (0.59) kept Peak 621 (4.44, 8.80, 119.90 ppm): 7 chemical-shift based assignments, quality = 0.654, support = 4.41, residual support = 39.7: O HA TYR 77 - HN ARG+ 78 2.56 +/- 0.16 98.584% * 99.7172% (0.65 10.0 4.41 39.74) = 99.999% kept HA ASP- 30 - HN ARG+ 78 16.38 +/- 1.83 0.419% * 0.0971% (0.64 1.0 0.02 0.02) = 0.000% HA MET 102 - HN ARG+ 78 27.42 +/- 8.39 0.360% * 0.0731% (0.48 1.0 0.02 0.02) = 0.000% HA SER 103 - HN ARG+ 78 29.25 +/- 8.31 0.204% * 0.0343% (0.22 1.0 0.02 0.02) = 0.000% HA TYR 107 - HN ARG+ 78 35.86 +/-11.55 0.148% * 0.0378% (0.25 1.0 0.02 0.02) = 0.000% HB THR 42 - HN ARG+ 78 20.14 +/- 1.22 0.213% * 0.0155% (0.10 1.0 0.02 0.02) = 0.000% HA SER 113 - HN ARG+ 78 49.69 +/-15.83 0.073% * 0.0251% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 622 (1.76, 8.80, 119.90 ppm): 12 chemical-shift based assignments, quality = 0.607, support = 5.14, residual support = 64.9: O QB ARG+ 78 - HN ARG+ 78 2.47 +/- 0.33 83.395% * 94.6717% (0.61 10.0 5.15 65.18) = 99.586% kept QG2 THR 10 - HN ARG+ 78 6.47 +/- 1.22 7.106% * 4.3937% (0.20 1.0 2.88 7.68) = 0.394% kept HB3 LYS+ 58 - HN ARG+ 78 8.69 +/- 1.07 2.983% * 0.3829% (0.39 1.0 0.13 0.02) = 0.014% QD1 LEU 71 - HN ARG+ 78 10.55 +/- 0.98 1.359% * 0.0990% (0.64 1.0 0.02 0.02) = 0.002% HB3 LEU 71 - HN ARG+ 78 10.94 +/- 1.18 1.243% * 0.0745% (0.48 1.0 0.02 0.02) = 0.001% HD2 LYS+ 20 - HN ARG+ 78 11.95 +/- 1.64 1.236% * 0.0422% (0.27 1.0 0.02 0.02) = 0.001% HB2 LEU 61 - HN ARG+ 78 14.10 +/- 2.00 0.813% * 0.0622% (0.40 1.0 0.02 0.02) = 0.001% HD2 LYS+ 34 - HN ARG+ 78 14.48 +/- 1.46 0.539% * 0.0704% (0.45 1.0 0.02 0.02) = 0.000% QB LYS+ 109 - HN ARG+ 78 35.04 +/-11.93 0.187% * 0.0970% (0.62 1.0 0.02 0.02) = 0.000% HB2 LEU 37 - HN ARG+ 78 16.68 +/- 1.17 0.353% * 0.0499% (0.32 1.0 0.02 0.02) = 0.000% HB3 LYS+ 66 - HN ARG+ 78 16.29 +/- 1.28 0.347% * 0.0385% (0.25 1.0 0.02 0.02) = 0.000% QB GLU- 3 - HN ARG+ 78 15.46 +/- 0.78 0.437% * 0.0180% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 623 (6.93, 8.80, 119.90 ppm): 3 chemical-shift based assignments, quality = 0.654, support = 5.17, residual support = 39.6: QD TYR 77 - HN ARG+ 78 3.46 +/- 0.53 88.306% * 96.2191% (0.65 5.20 39.74) = 99.556% kept QD TYR 22 - HN ARG+ 78 8.00 +/- 1.09 10.497% * 3.5843% (0.65 0.19 0.02) = 0.441% kept HD22 ASN 88 - HN ARG+ 78 16.94 +/- 2.55 1.197% * 0.1966% (0.35 0.02 0.02) = 0.003% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 624 (9.78, 8.80, 119.90 ppm): 1 chemical-shift based assignment, quality = 0.636, support = 6.37, residual support = 33.4: T HN PHE 51 - HN ARG+ 78 3.65 +/- 1.09 100.000% *100.0000% (0.64 10.00 6.37 33.39) = 100.000% kept Distance limit 4.50 A violated in 0 structures by 0.11 A, kept. Peak 625 (2.98, 8.80, 119.90 ppm): 7 chemical-shift based assignments, quality = 0.447, support = 2.56, residual support = 2.41: HB2 ASP- 52 - HN ARG+ 78 6.57 +/- 1.19 45.424% * 93.5132% (0.45 2.63 2.48) = 97.159% kept HB2 ASP- 55 - HN ARG+ 78 8.02 +/- 1.51 30.985% * 3.5663% (0.20 0.22 0.02) = 2.528% kept HE3 LYS+ 32 - HN ARG+ 78 15.53 +/- 2.17 5.098% * 0.9802% (0.62 0.02 0.02) = 0.114% kept HB3 PHE 91 - HN ARG+ 78 18.14 +/- 3.72 4.519% * 1.0000% (0.64 0.02 0.02) = 0.103% kept HD3 ARG+ 47 - HN ARG+ 78 15.42 +/- 0.88 3.997% * 0.5044% (0.32 0.02 0.02) = 0.046% HG2 MET 26 - HN ARG+ 78 14.61 +/- 1.79 5.470% * 0.2307% (0.15 0.02 0.02) = 0.029% HB2 TYR 100 - HN ARG+ 78 24.82 +/- 8.56 4.508% * 0.2051% (0.13 0.02 0.02) = 0.021% Distance limit 4.26 A violated in 12 structures by 1.77 A, kept. Peak 626 (5.70, 8.80, 119.90 ppm): 1 chemical-shift based assignment, quality = 0.654, support = 6.41, residual support = 65.2: O HA ARG+ 78 - HN ARG+ 78 2.88 +/- 0.06 100.000% *100.0000% (0.65 10.0 6.41 65.18) = 100.000% kept Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 627 (2.73, 8.80, 119.90 ppm): 3 chemical-shift based assignments, quality = 0.477, support = 7.04, residual support = 32.6: HB3 PHE 51 - HN ARG+ 78 3.84 +/- 0.61 86.707% * 82.3044% (0.48 7.17 33.39) = 97.498% kept HB2 TYR 5 - HN ARG+ 78 8.64 +/- 1.07 10.395% * 17.5878% (0.40 1.84 0.29) = 2.498% kept HB2 ASP- 93 - HN ARG+ 78 20.73 +/- 5.16 2.899% * 0.1078% (0.22 0.02 0.02) = 0.004% Distance limit 4.63 A violated in 0 structures by 0.05 A, kept. Peak 628 (1.28, 8.80, 119.90 ppm): 10 chemical-shift based assignments, quality = 0.611, support = 5.95, residual support = 54.4: HG13 ILE 79 - HN ARG+ 78 4.72 +/- 1.09 41.023% * 58.2949% (0.66 6.91 71.38) = 74.817% kept HG LEU 50 - HN ARG+ 78 7.25 +/- 1.81 20.283% * 19.8402% (0.45 3.42 0.39) = 12.590% kept QG2 THR 10 - HN ARG+ 78 6.47 +/- 1.22 20.928% * 18.2809% (0.50 2.88 7.68) = 11.969% kept HG LEU 31 - HN ARG+ 78 9.59 +/- 1.46 6.459% * 2.8924% (0.32 0.70 0.02) = 0.584% kept HB3 LEU 31 - HN ARG+ 78 11.17 +/- 1.73 3.442% * 0.1353% (0.53 0.02 0.02) = 0.015% QG LYS+ 21 - HN ARG+ 78 11.21 +/- 1.70 3.627% * 0.1093% (0.43 0.02 0.02) = 0.012% QG LYS+ 99 - HN ARG+ 78 21.92 +/- 6.87 1.267% * 0.1686% (0.66 0.02 0.02) = 0.007% HG12 ILE 48 - HN ARG+ 78 13.29 +/- 1.35 1.980% * 0.0522% (0.20 0.02 0.02) = 0.003% QG LYS+ 92 - HN ARG+ 78 19.34 +/- 4.08 0.800% * 0.0576% (0.22 0.02 0.02) = 0.001% QB ALA 116 - HN ARG+ 78 47.39 +/-14.81 0.191% * 0.1686% (0.66 0.02 0.02) = 0.001% Distance limit 4.48 A violated in 0 structures by 0.07 A, kept. Peak 629 (7.60, 8.80, 119.90 ppm): 4 chemical-shift based assignments, quality = 0.624, support = 5.2, residual support = 39.5: T HN TYR 77 - HN ARG+ 78 4.54 +/- 0.08 71.992% * 97.1807% (0.62 10.00 5.22 39.74) = 99.471% kept HN ASP- 75 - HN ARG+ 78 8.22 +/- 0.76 13.374% * 2.6851% (0.66 1.00 0.52 0.02) = 0.511% kept HE21 GLN 56 - HN ARG+ 78 8.75 +/- 1.51 12.728% * 0.0991% (0.64 1.00 0.02 0.02) = 0.018% HD21 ASN 88 - HN ARG+ 78 17.29 +/- 2.52 1.906% * 0.0350% (0.22 1.00 0.02 0.02) = 0.001% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 630 (0.80, 8.80, 119.90 ppm): 3 chemical-shift based assignments, quality = 0.623, support = 2.65, residual support = 2.92: QD2 LEU 7 - HN ARG+ 78 4.76 +/- 1.15 73.292% * 97.5665% (0.62 2.66 2.93) = 99.556% kept QD2 LEU 61 - HN ARG+ 78 12.04 +/- 2.78 12.684% * 1.6736% (0.37 0.08 0.02) = 0.296% kept QD2 LEU 28 - HN ARG+ 78 10.42 +/- 2.06 14.025% * 0.7599% (0.65 0.02 0.02) = 0.148% kept Distance limit 4.98 A violated in 2 structures by 0.31 A, kept. Peak 631 (1.46, 8.80, 119.90 ppm): 6 chemical-shift based assignments, quality = 0.505, support = 4.7, residual support = 55.7: HG2 ARG+ 78 - HN ARG+ 78 3.98 +/- 0.67 48.602% * 25.4744% (0.37 5.30 65.18) = 49.027% kept HG12 ILE 79 - HN ARG+ 78 6.00 +/- 0.86 19.198% * 41.2051% (0.65 4.95 71.38) = 31.325% kept QG2 THR 10 - HN ARG+ 78 6.47 +/- 1.22 17.852% * 24.1941% (0.65 2.88 7.68) = 17.103% kept HG13 ILE 9 - HN ARG+ 78 9.62 +/- 2.51 7.132% * 8.8395% (0.30 2.32 1.33) = 2.496% kept HB3 LYS+ 58 - HN ARG+ 78 8.69 +/- 1.07 5.385% * 0.1975% (0.12 0.13 0.02) = 0.042% HB2 LYS+ 21 - HN ARG+ 78 12.77 +/- 1.46 1.831% * 0.0894% (0.35 0.02 0.02) = 0.006% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 632 (5.19, 8.80, 119.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 633 (1.10, 8.80, 119.90 ppm): 7 chemical-shift based assignments, quality = 0.216, support = 2.6, residual support = 6.89: QG2 THR 10 - HN ARG+ 78 6.47 +/- 1.22 37.940% * 69.7964% (0.18 2.88 7.68) = 89.619% kept QG2 THR 11 - HN ARG+ 78 10.71 +/- 1.33 9.869% * 20.2949% (0.59 0.25 0.02) = 6.778% kept HG3 LYS+ 20 - HN ARG+ 78 10.56 +/- 1.48 11.830% * 5.3789% (0.53 0.08 0.02) = 2.153% kept QB ALA 81 - HN ARG+ 78 9.23 +/- 0.40 12.915% * 2.1113% (0.16 0.09 0.02) = 0.923% kept HG3 LYS+ 32 - HN ARG+ 78 14.80 +/- 2.91 4.223% * 1.7800% (0.66 0.02 0.02) = 0.254% kept HB3 LYS+ 20 - HN ARG+ 78 9.87 +/- 1.71 15.610% * 0.3972% (0.15 0.02 0.02) = 0.210% kept QG2 THR 2 - HN ARG+ 78 11.81 +/- 1.79 7.613% * 0.2414% (0.09 0.02 0.02) = 0.062% Distance limit 5.15 A violated in 4 structures by 0.82 A, kept. Peak 634 (5.53, 9.47, 119.43 ppm): 1 chemical-shift based assignment, quality = 0.848, support = 5.46, residual support = 40.4: O HA ILE 9 - HN THR 10 2.25 +/- 0.11 100.000% *100.0000% (0.85 10.0 5.46 40.37) = 100.000% kept Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 635 (9.46, 9.47, 119.43 ppm): 1 diagonal assignment: HN THR 10 - HN THR 10 (0.92) kept Peak 636 (0.84, 9.47, 119.43 ppm): 12 chemical-shift based assignments, quality = 0.941, support = 4.94, residual support = 40.7: QG2 ILE 9 - HN THR 10 3.53 +/- 0.78 33.052% * 40.5948% (0.97 5.25 40.37) = 47.035% kept QD1 ILE 9 - HN THR 10 3.63 +/- 0.89 32.399% * 38.1433% (0.92 5.16 40.37) = 43.322% kept QG2 ILE 79 - HN THR 10 4.79 +/- 1.27 14.952% * 17.9118% (0.90 2.49 45.10) = 9.389% kept QD1 LEU 50 - HN THR 10 8.58 +/- 0.97 2.121% * 2.5026% (0.33 0.94 1.27) = 0.186% kept QG2 VAL 39 - HN THR 10 9.39 +/- 5.23 7.031% * 0.1558% (0.97 0.02 0.97) = 0.038% QG2 VAL 84 - HN THR 10 9.22 +/- 1.09 1.860% * 0.1477% (0.92 0.02 0.02) = 0.010% QG1 VAL 84 - HN THR 10 10.95 +/- 1.23 1.440% * 0.1531% (0.96 0.02 0.02) = 0.008% QD2 LEU 37 - HN THR 10 10.93 +/- 1.86 1.230% * 0.1010% (0.63 0.02 0.94) = 0.004% QD1 LEU 7 - HN THR 10 7.69 +/- 1.02 4.055% * 0.0273% (0.17 0.02 0.02) = 0.004% QD1 LEU 68 - HN THR 10 12.47 +/- 1.42 0.706% * 0.1134% (0.71 0.02 0.02) = 0.003% HG LEU 71 - HN THR 10 16.54 +/- 1.13 0.291% * 0.1250% (0.78 0.02 0.02) = 0.001% QD2 LEU 61 - HN THR 10 12.79 +/- 2.85 0.862% * 0.0241% (0.15 0.02 0.02) = 0.001% Distance limit 3.61 A violated in 0 structures by 0.01 A, kept. Peak 638 (1.04, 9.47, 119.43 ppm): 5 chemical-shift based assignments, quality = 0.171, support = 5.19, residual support = 40.1: QG2 THR 10 - HN THR 10 2.47 +/- 0.85 67.923% * 66.2223% (0.17 5.69 39.76) = 83.046% kept QB ALA 81 - HN THR 10 4.20 +/- 1.28 28.836% * 31.7637% (0.17 2.73 41.94) = 16.911% kept HB3 LEU 50 - HN THR 10 10.56 +/- 1.58 1.659% * 0.8592% (0.63 0.02 1.27) = 0.026% QD2 LEU 71 - HN THR 10 14.35 +/- 1.51 0.721% * 0.8592% (0.63 0.02 0.02) = 0.011% QG2 THR 62 - HN THR 10 14.28 +/- 2.14 0.861% * 0.2957% (0.22 0.02 0.02) = 0.005% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 639 (4.84, 9.47, 119.43 ppm): 4 chemical-shift based assignments, quality = 0.84, support = 4.8, residual support = 39.8: O HA THR 10 - HN THR 10 2.81 +/- 0.16 80.799% * 84.9718% (0.85 10.0 4.81 39.76) = 97.398% kept HA ILE 79 - HN THR 10 6.04 +/- 1.32 13.921% * 12.3042% (0.51 1.0 4.77 45.10) = 2.430% kept HA ASN 12 - HN THR 10 7.87 +/- 0.80 4.495% * 2.6906% (0.94 1.0 0.57 1.95) = 0.172% kept HA ASP- 54 - HN THR 10 14.79 +/- 2.40 0.785% * 0.0334% (0.33 1.0 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 640 (2.02, 9.47, 119.43 ppm): 14 chemical-shift based assignments, quality = 0.756, support = 5.08, residual support = 37.6: HB ILE 9 - HN THR 10 4.10 +/- 0.55 33.468% * 34.3958% (0.71 5.60 40.37) = 42.661% kept HB ILE 79 - HN THR 10 5.32 +/- 1.27 22.579% * 40.0798% (0.85 5.46 45.10) = 33.537% kept QB MET 18 - HN THR 10 4.68 +/- 1.56 28.561% * 22.3079% (0.71 3.63 22.44) = 23.612% kept HB3 LYS+ 34 - HN THR 10 11.96 +/- 1.19 1.746% * 2.1430% (0.85 0.29 0.02) = 0.139% kept HG3 MET 46 - HN THR 10 9.44 +/- 1.09 3.474% * 0.1561% (0.90 0.02 0.02) = 0.020% HG3 GLN 49 - HN THR 10 9.49 +/- 1.26 3.606% * 0.0522% (0.30 0.02 2.36) = 0.007% HG3 GLU- 60 - HN THR 10 14.40 +/- 1.99 1.008% * 0.1688% (0.97 0.02 0.02) = 0.006% HB2 GLU- 19 - HN THR 10 10.44 +/- 1.50 1.999% * 0.0758% (0.44 0.02 0.71) = 0.006% QG MET 96 - HN THR 10 19.14 +/- 5.02 1.749% * 0.0823% (0.48 0.02 0.02) = 0.005% QB LYS+ 99 - HN THR 10 19.74 +/- 5.00 0.577% * 0.1467% (0.85 0.02 0.02) = 0.003% HB VAL 97 - HN THR 10 21.88 +/- 4.35 0.436% * 0.0958% (0.55 0.02 0.02) = 0.002% QG MET 102 - HN THR 10 23.65 +/- 6.28 0.268% * 0.1026% (0.59 0.02 0.02) = 0.001% HB3 MET 26 - HN THR 10 18.59 +/- 2.46 0.468% * 0.0577% (0.33 0.02 0.02) = 0.001% HB VAL 114 - HN THR 10 49.27 +/-15.87 0.060% * 0.1354% (0.78 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 641 (1.47, 9.47, 119.43 ppm): 8 chemical-shift based assignments, quality = 0.902, support = 5.48, residual support = 40.0: QG2 THR 10 - HN THR 10 2.47 +/- 0.85 57.707% * 51.9609% (0.96 5.69 39.76) = 85.248% kept HG12 ILE 79 - HN THR 10 7.34 +/- 1.55 7.654% * 33.1305% (0.92 3.78 45.10) = 7.209% kept HG13 ILE 9 - HN THR 10 4.26 +/- 0.97 25.888% * 9.2816% (0.19 5.06 40.37) = 6.831% kept HG2 ARG+ 78 - HN THR 10 7.53 +/- 2.17 4.637% * 5.3340% (0.27 2.07 7.68) = 0.703% kept HB2 LYS+ 21 - HN THR 10 12.80 +/- 2.01 0.887% * 0.1549% (0.82 0.02 0.02) = 0.004% HB3 ARG+ 47 - HN THR 10 8.28 +/- 1.77 2.130% * 0.0413% (0.22 0.02 0.47) = 0.003% QG LYS+ 33 - HN THR 10 13.40 +/- 1.35 0.602% * 0.0572% (0.30 0.02 0.02) = 0.001% HB3 LYS+ 58 - HN THR 10 14.37 +/- 1.24 0.495% * 0.0394% (0.21 0.02 0.02) = 0.001% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 642 (8.69, 9.47, 119.43 ppm): 2 chemical-shift based assignments, quality = 0.876, support = 7.85, residual support = 41.9: T HN ALA 81 - HN THR 10 3.95 +/- 0.71 98.914% * 99.8886% (0.88 10.00 7.85 41.94) = 99.999% kept HN SER 67 - HN THR 10 19.02 +/- 1.06 1.086% * 0.1114% (0.98 1.00 0.02 0.02) = 0.001% Distance limit 4.74 A violated in 0 structures by 0.01 A, kept. Peak 643 (4.57, 9.47, 119.43 ppm): 5 chemical-shift based assignments, quality = 0.514, support = 4.81, residual support = 39.8: O HB THR 10 - HN THR 10 3.53 +/- 0.31 96.439% * 99.7335% (0.51 10.0 4.81 39.76) = 99.998% kept HA THR 41 - HN THR 10 15.04 +/- 3.55 2.115% * 0.0292% (0.15 1.0 0.02 0.02) = 0.001% HA TYR 100 - HN THR 10 22.42 +/- 5.61 0.787% * 0.0527% (0.27 1.0 0.02 0.02) = 0.000% HA ASP- 105 - HN THR 10 29.92 +/- 8.37 0.370% * 0.0923% (0.48 1.0 0.02 0.02) = 0.000% HA ASP- 112 - HN THR 10 44.31 +/-14.95 0.289% * 0.0923% (0.48 1.0 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 645 (9.18, 9.47, 119.43 ppm): 1 chemical-shift based assignment, quality = 0.816, support = 7.9, residual support = 45.1: T HN ILE 79 - HN THR 10 5.25 +/- 1.37 100.000% *100.0000% (0.82 10.00 7.90 45.10) = 100.000% kept Distance limit 4.82 A violated in 4 structures by 0.79 A, kept. Peak 646 (8.36, 9.47, 119.43 ppm): 10 chemical-shift based assignments, quality = 0.943, support = 5.91, residual support = 38.2: T HN THR 11 - HN THR 10 3.39 +/- 0.89 83.110% * 99.5171% (0.94 10.00 5.91 38.15) = 99.991% kept HN ASP- 83 - HN THR 10 9.14 +/- 0.65 6.765% * 0.0387% (0.37 1.00 0.02 0.02) = 0.003% HN ASN 88 - HN THR 10 11.97 +/- 1.44 2.816% * 0.0749% (0.71 1.00 0.02 0.55) = 0.003% HN LEU 50 - HN THR 10 9.97 +/- 1.04 4.535% * 0.0257% (0.24 1.00 0.02 1.27) = 0.001% HN VAL 4 - HN THR 10 18.27 +/- 0.80 0.807% * 0.0462% (0.44 1.00 0.02 0.02) = 0.000% HN GLU- 3 - HN THR 10 20.32 +/- 0.79 0.580% * 0.0625% (0.59 1.00 0.02 0.02) = 0.000% HN ASP- 105 - HN THR 10 29.51 +/- 8.58 0.406% * 0.0749% (0.71 1.00 0.02 0.02) = 0.000% HN ASP- 104 - HN THR 10 28.22 +/- 6.96 0.278% * 0.0826% (0.78 1.00 0.02 0.02) = 0.000% HN GLU- 101 - HN THR 10 23.43 +/- 5.59 0.457% * 0.0387% (0.37 1.00 0.02 0.02) = 0.000% HN ASP- 112 - HN THR 10 44.10 +/-14.55 0.246% * 0.0387% (0.37 1.00 0.02 0.02) = 0.000% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 647 (9.61, 9.47, 119.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 648 (0.72, 9.47, 119.43 ppm): 9 chemical-shift based assignments, quality = 0.487, support = 2.14, residual support = 41.1: QD1 ILE 79 - HN THR 10 5.81 +/- 1.71 26.434% * 85.6324% (0.51 2.29 45.10) = 90.877% kept QG1 VAL 82 - HN THR 10 6.95 +/- 1.51 19.678% * 9.3676% (0.15 0.85 1.16) = 7.401% kept QD2 LEU 35 - HN THR 10 7.49 +/- 3.31 20.411% * 0.9208% (0.63 0.02 0.71) = 0.755% kept QG2 ILE 48 - HN THR 10 7.45 +/- 1.93 14.539% * 0.8058% (0.55 0.02 1.22) = 0.470% kept QD1 LEU 57 - HN THR 10 9.47 +/- 1.62 7.439% * 0.7488% (0.51 0.02 0.02) = 0.224% kept QG2 VAL 73 - HN THR 10 10.95 +/- 2.87 4.936% * 0.6928% (0.48 0.02 0.02) = 0.137% kept QG1 VAL 4 - HN THR 10 14.41 +/- 1.16 1.621% * 0.8633% (0.59 0.02 0.02) = 0.056% QG2 VAL 4 - HN THR 10 14.30 +/- 1.48 1.710% * 0.7488% (0.51 0.02 0.02) = 0.051% QD1 LEU 61 - HN THR 10 11.82 +/- 3.08 3.232% * 0.2196% (0.15 0.02 0.02) = 0.028% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 649 (1.91, 7.38, 119.16 ppm): 9 chemical-shift based assignments, quality = 0.954, support = 6.89, residual support = 101.5: O HB2 LYS+ 66 - HN LYS+ 66 2.91 +/- 0.29 92.275% * 99.5764% (0.95 10.0 6.89 101.53) = 99.996% kept HB3 LYS+ 33 - HN LYS+ 66 11.73 +/- 1.37 1.688% * 0.1023% (0.98 1.0 0.02 0.02) = 0.002% HB3 GLN 56 - HN LYS+ 66 15.50 +/- 2.35 0.814% * 0.0709% (0.68 1.0 0.02 0.02) = 0.001% QB GLU- 94 - HN LYS+ 66 24.32 +/- 7.02 0.619% * 0.0925% (0.89 1.0 0.02 0.02) = 0.001% QB GLU- 98 - HN LYS+ 66 24.37 +/- 7.10 2.579% * 0.0181% (0.17 1.0 0.02 0.02) = 0.001% QB GLU- 101 - HN LYS+ 66 25.81 +/- 7.41 0.591% * 0.0502% (0.48 1.0 0.02 0.02) = 0.000% HB VAL 39 - HN LYS+ 66 17.75 +/- 2.74 0.577% * 0.0287% (0.27 1.0 0.02 0.02) = 0.000% HB3 GLU- 19 - HN LYS+ 66 22.18 +/- 3.31 0.586% * 0.0257% (0.25 1.0 0.02 0.02) = 0.000% QB GLU- 89 - HN LYS+ 66 22.59 +/- 3.51 0.270% * 0.0352% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 650 (4.34, 7.38, 119.16 ppm): 9 chemical-shift based assignments, quality = 0.921, support = 6.16, residual support = 77.2: O HA LYS+ 66 - HN LYS+ 66 2.90 +/- 0.07 56.805% * 51.0374% (0.98 10.0 6.91 101.53) = 69.521% kept O HA ALA 65 - HN LYS+ 66 3.59 +/- 0.03 29.836% * 41.2325% (0.79 10.0 4.47 20.45) = 29.499% kept HB2 SER 67 - HN LYS+ 66 6.37 +/- 0.42 5.598% * 5.7679% (0.52 1.0 4.26 78.41) = 0.774% kept HA ASN 29 - HN LYS+ 66 7.08 +/- 0.81 4.606% * 1.8317% (0.99 1.0 0.71 0.02) = 0.202% kept HA LYS+ 69 - HN LYS+ 66 9.65 +/- 0.30 1.550% * 0.0497% (0.95 1.0 0.02 11.73) = 0.002% HA ASP- 75 - HN LYS+ 66 16.39 +/- 0.90 0.321% * 0.0312% (0.60 1.0 0.02 0.02) = 0.000% HA SER 95 - HN LYS+ 66 27.22 +/- 7.98 0.423% * 0.0212% (0.41 1.0 0.02 0.02) = 0.000% HA VAL 4 - HN LYS+ 66 13.42 +/- 0.79 0.587% * 0.0090% (0.17 1.0 0.02 0.02) = 0.000% HA ASP- 55 - HN LYS+ 66 17.68 +/- 1.71 0.273% * 0.0193% (0.37 1.0 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 651 (7.38, 7.38, 119.16 ppm): 1 diagonal assignment: HN LYS+ 66 - HN LYS+ 66 (0.98) kept Peak 652 (7.99, 7.38, 119.16 ppm): 4 chemical-shift based assignments, quality = 0.935, support = 5.65, residual support = 20.5: T HN ALA 65 - HN LYS+ 66 2.56 +/- 0.58 98.266% * 99.8205% (0.94 10.00 5.65 20.45) = 99.999% kept HN ALA 24 - HN LYS+ 66 11.84 +/- 0.77 1.325% * 0.0725% (0.68 1.00 0.02 0.02) = 0.001% HD21 ASN 12 - HN LYS+ 66 23.00 +/- 2.84 0.190% * 0.0597% (0.56 1.00 0.02 0.02) = 0.000% HN LYS+ 109 - HN LYS+ 66 38.91 +/-14.03 0.219% * 0.0473% (0.44 1.00 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 653 (1.41, 7.38, 119.16 ppm): 8 chemical-shift based assignments, quality = 0.914, support = 5.28, residual support = 44.0: QB ALA 65 - HN LYS+ 66 2.65 +/- 0.18 71.818% * 30.3644% (0.99 4.58 20.45) = 70.889% kept HG3 LYS+ 66 - HN LYS+ 66 4.70 +/- 0.23 13.615% * 35.3908% (0.76 6.97 101.53) = 15.664% kept HG2 LYS+ 66 - HN LYS+ 66 4.88 +/- 0.25 12.221% * 33.8304% (0.72 7.02 101.53) = 13.440% kept HG2 LYS+ 58 - HN LYS+ 66 11.10 +/- 2.21 1.223% * 0.0805% (0.60 0.02 0.02) = 0.003% QG2 THR 10 - HN LYS+ 66 14.69 +/- 1.42 0.482% * 0.1318% (0.98 0.02 0.02) = 0.002% HB2 ARG+ 74 - HN LYS+ 66 14.63 +/- 1.02 0.464% * 0.0964% (0.72 0.02 0.02) = 0.001% QB ALA 13 - HN LYS+ 66 21.83 +/- 1.96 0.150% * 0.0646% (0.48 0.02 0.02) = 0.000% QG LYS+ 119 - HN LYS+ 66 60.15 +/-16.76 0.026% * 0.0410% (0.31 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 654 (1.77, 7.38, 119.16 ppm): 11 chemical-shift based assignments, quality = 0.893, support = 6.68, residual support = 98.8: O HB3 LYS+ 66 - HN LYS+ 66 3.01 +/- 0.34 43.817% * 93.3501% (0.91 10.0 6.88 101.53) = 96.043% kept QD1 LEU 71 - HN LYS+ 66 3.34 +/- 1.04 39.151% * 3.7562% (0.44 1.0 1.66 31.85) = 3.453% kept HB3 LEU 71 - HN LYS+ 66 5.69 +/- 1.03 8.507% * 2.4520% (0.20 1.0 2.45 31.85) = 0.490% kept HB2 LEU 61 - HN LYS+ 66 9.58 +/- 2.43 3.915% * 0.1011% (0.99 1.0 0.02 0.02) = 0.009% HB3 LYS+ 58 - HN LYS+ 66 8.89 +/- 2.42 2.268% * 0.0514% (0.50 1.0 0.02 0.02) = 0.003% QB GLU- 3 - HN LYS+ 66 12.90 +/- 1.05 0.567% * 0.0695% (0.68 1.0 0.02 0.02) = 0.001% HD2 LYS+ 20 - HN LYS+ 66 18.36 +/- 1.38 0.208% * 0.0957% (0.94 1.0 0.02 0.02) = 0.000% QB LYS+ 109 - HN LYS+ 66 35.29 +/-13.22 0.362% * 0.0416% (0.41 1.0 0.02 0.02) = 0.000% QB ARG+ 78 - HN LYS+ 66 15.26 +/- 1.38 0.376% * 0.0380% (0.37 1.0 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 66 14.69 +/- 1.42 0.377% * 0.0269% (0.26 1.0 0.02 0.02) = 0.000% HD2 LYS+ 34 - HN LYS+ 66 15.12 +/- 1.59 0.452% * 0.0177% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 655 (2.93, 7.38, 119.16 ppm): 14 chemical-shift based assignments, quality = 0.79, support = 4.15, residual support = 10.8: HB2 ASP- 63 - HN LYS+ 66 4.87 +/- 1.69 37.508% * 45.5235% (0.79 3.88 7.72) = 51.023% kept HB2 ASP- 70 - HN LYS+ 66 5.50 +/- 1.05 31.214% * 52.2522% (0.79 4.45 14.13) = 48.736% kept HG2 MET 26 - HN LYS+ 66 9.16 +/- 1.14 6.862% * 0.5271% (0.25 0.14 0.02) = 0.108% kept HE3 LYS+ 58 - HN LYS+ 66 10.97 +/- 3.13 8.768% * 0.2013% (0.68 0.02 0.02) = 0.053% HB2 ASP- 30 - HN LYS+ 66 8.60 +/- 0.84 5.760% * 0.2347% (0.79 0.02 0.02) = 0.040% HE2 LYS+ 33 - HN LYS+ 66 13.02 +/- 1.62 1.967% * 0.2013% (0.68 0.02 0.02) = 0.012% HD3 LYS+ 33 - HN LYS+ 66 14.04 +/- 1.68 1.450% * 0.2013% (0.68 0.02 0.02) = 0.009% HD3 ARG+ 74 - HN LYS+ 66 15.10 +/- 2.22 1.126% * 0.1542% (0.52 0.02 0.02) = 0.005% HE3 LYS+ 33 - HN LYS+ 66 12.76 +/- 1.96 2.391% * 0.0652% (0.22 0.02 0.02) = 0.005% HB2 PHE 51 - HN LYS+ 66 15.09 +/- 1.29 1.102% * 0.1314% (0.44 0.02 0.02) = 0.004% HB3 PHE 16 - HN LYS+ 66 26.88 +/- 4.14 0.314% * 0.2628% (0.89 0.02 0.02) = 0.002% HB2 ASP- 54 - HN LYS+ 66 19.01 +/- 2.60 0.770% * 0.0731% (0.25 0.02 0.02) = 0.002% HB2 ASP- 55 - HN LYS+ 66 19.31 +/- 1.80 0.556% * 0.0513% (0.17 0.02 0.02) = 0.001% HB3 TYR 107 - HN LYS+ 66 36.46 +/-12.39 0.213% * 0.1205% (0.41 0.02 0.02) = 0.001% Distance limit 4.18 A violated in 0 structures by 0.13 A, kept. Peak 656 (1.58, 7.38, 119.16 ppm): 11 chemical-shift based assignments, quality = 0.546, support = 6.19, residual support = 93.6: QD LYS+ 66 - HN LYS+ 66 4.02 +/- 0.29 61.162% * 70.3531% (0.56 6.46 101.53) = 91.218% kept QD LYS+ 69 - HN LYS+ 66 6.52 +/- 0.59 15.162% * 26.8185% (0.41 3.39 11.73) = 8.620% kept HB3 LYS+ 58 - HN LYS+ 66 8.89 +/- 2.42 8.661% * 0.2986% (0.77 0.02 0.02) = 0.055% QD LYS+ 58 - HN LYS+ 66 9.96 +/- 2.29 6.601% * 0.3838% (0.99 0.02 0.02) = 0.054% HB2 LEU 57 - HN LYS+ 66 14.03 +/- 2.17 1.693% * 0.3712% (0.95 0.02 0.02) = 0.013% HG3 LYS+ 34 - HN LYS+ 66 14.30 +/- 1.32 1.443% * 0.3551% (0.91 0.02 0.02) = 0.011% HB3 GLN 49 - HN LYS+ 66 13.54 +/- 1.71 1.931% * 0.2333% (0.60 0.02 0.02) = 0.010% QG2 THR 10 - HN LYS+ 66 14.69 +/- 1.42 1.434% * 0.3017% (0.78 0.02 0.02) = 0.009% HG2 ARG+ 47 - HN LYS+ 66 17.71 +/- 2.39 0.912% * 0.3847% (0.99 0.02 0.02) = 0.007% HB3 LEU 37 - HN LYS+ 66 17.50 +/- 1.26 0.772% * 0.1187% (0.31 0.02 0.02) = 0.002% QB ARG+ 115 - HN LYS+ 66 48.96 +/-16.01 0.231% * 0.3813% (0.98 0.02 0.02) = 0.002% Distance limit 3.83 A violated in 0 structures by 0.20 A, kept. Peak 657 (0.83, 7.38, 119.16 ppm): 10 chemical-shift based assignments, quality = 0.975, support = 4.9, residual support = 31.7: HG LEU 71 - HN LYS+ 66 3.80 +/- 0.62 66.809% * 94.9944% (0.98 4.93 31.85) = 99.396% kept QD1 LEU 68 - HN LYS+ 66 7.47 +/- 0.83 10.958% * 3.0484% (0.27 0.56 3.03) = 0.523% kept QD2 LEU 61 - HN LYS+ 66 8.99 +/- 1.87 12.154% * 0.2045% (0.52 0.02 0.02) = 0.039% QG2 ILE 79 - HN LYS+ 66 12.22 +/- 1.99 3.072% * 0.3588% (0.91 0.02 0.02) = 0.017% QG2 VAL 39 - HN LYS+ 66 15.91 +/- 2.77 1.706% * 0.2670% (0.68 0.02 0.02) = 0.007% QG2 VAL 84 - HN LYS+ 66 16.75 +/- 1.17 0.903% * 0.3486% (0.89 0.02 0.02) = 0.005% QG2 ILE 9 - HN LYS+ 66 16.84 +/- 2.04 1.044% * 0.2515% (0.64 0.02 0.02) = 0.004% QD1 ILE 9 - HN LYS+ 66 16.84 +/- 2.08 1.087% * 0.2045% (0.52 0.02 0.02) = 0.003% QG1 VAL 84 - HN LYS+ 66 17.69 +/- 1.39 0.816% * 0.2358% (0.60 0.02 0.02) = 0.003% QD2 LEU 37 - HN LYS+ 66 14.98 +/- 1.54 1.451% * 0.0865% (0.22 0.02 0.02) = 0.002% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 658 (8.68, 7.38, 119.16 ppm): 3 chemical-shift based assignments, quality = 0.954, support = 7.3, residual support = 78.4: T HN SER 67 - HN LYS+ 66 4.01 +/- 0.34 98.152% * 99.9004% (0.95 10.00 7.30 78.41) = 99.999% kept HN ALA 81 - HN LYS+ 66 18.36 +/- 1.15 1.133% * 0.0791% (0.76 1.00 0.02 0.02) = 0.001% HN VAL 84 - HN LYS+ 66 21.45 +/- 1.40 0.715% * 0.0205% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 659 (1.06, 7.38, 119.16 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 5.51, residual support = 31.8: QD2 LEU 71 - HN LYS+ 66 3.03 +/- 0.80 93.055% * 99.3025% (0.98 5.51 31.85) = 99.979% kept HB3 LEU 50 - HN LYS+ 66 9.89 +/- 1.29 4.083% * 0.3603% (0.98 0.02 0.02) = 0.016% QB ALA 81 - HN LYS+ 66 14.38 +/- 1.48 1.535% * 0.2640% (0.72 0.02 0.02) = 0.004% QG2 THR 10 - HN LYS+ 66 14.69 +/- 1.42 1.328% * 0.0732% (0.20 0.02 0.02) = 0.001% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 660 (3.87, 7.38, 119.16 ppm): 11 chemical-shift based assignments, quality = 0.906, support = 3.22, residual support = 73.4: HB3 SER 67 - HN LYS+ 66 5.62 +/- 0.37 53.019% * 84.2827% (0.91 3.41 78.41) = 93.386% kept HA LEU 68 - HN LYS+ 66 7.60 +/- 0.79 24.468% * 12.6050% (0.83 0.56 3.03) = 6.445% kept QB SER 95 - HN LYS+ 66 23.60 +/- 7.42 6.493% * 0.5244% (0.97 0.02 0.02) = 0.071% HA VAL 39 - HN LYS+ 66 19.16 +/- 3.07 1.913% * 0.5338% (0.99 0.02 0.02) = 0.021% HA1 GLY 108 - HN LYS+ 66 38.34 +/-13.24 1.781% * 0.5163% (0.95 0.02 0.02) = 0.019% HB THR 41 - HN LYS+ 66 20.04 +/- 3.11 1.620% * 0.5244% (0.97 0.02 0.02) = 0.018% HA LYS+ 33 - HN LYS+ 66 12.82 +/- 0.80 4.585% * 0.1651% (0.31 0.02 0.02) = 0.016% HB3 SER 45 - HN LYS+ 66 22.44 +/- 1.13 0.856% * 0.4469% (0.83 0.02 0.02) = 0.008% HD2 PRO 17 - HN LYS+ 66 24.76 +/- 4.04 2.261% * 0.1488% (0.27 0.02 0.02) = 0.007% HA VAL 38 - HN LYS+ 66 18.06 +/- 2.43 1.929% * 0.1334% (0.25 0.02 0.02) = 0.005% QB SER 103 - HN LYS+ 66 27.19 +/- 7.55 1.075% * 0.1191% (0.22 0.02 0.02) = 0.003% Distance limit 4.94 A violated in 0 structures by 0.47 A, kept. Peak 661 (2.52, 7.38, 119.16 ppm): 3 chemical-shift based assignments, quality = 0.792, support = 3.11, residual support = 7.71: HB3 ASP- 63 - HN LYS+ 66 4.82 +/- 0.50 80.243% * 98.6787% (0.79 3.11 7.72) = 99.831% kept HB3 ASP- 30 - HN LYS+ 66 9.18 +/- 1.07 17.084% * 0.6871% (0.86 0.02 0.02) = 0.148% kept QB MET 96 - HN LYS+ 66 24.51 +/- 6.88 2.672% * 0.6342% (0.79 0.02 0.02) = 0.021% Distance limit 4.82 A violated in 0 structures by 0.15 A, kept. Peak 662 (2.09, 7.38, 119.16 ppm): 4 chemical-shift based assignments, quality = 0.988, support = 1.64, residual support = 6.73: HB2 LEU 28 - HN LYS+ 66 3.80 +/- 0.65 93.010% * 97.9307% (0.99 1.64 6.73) = 99.947% kept HG3 GLN 56 - HN LYS+ 66 15.85 +/- 3.28 2.473% * 1.1676% (0.97 0.02 0.02) = 0.032% HB2 LYS+ 34 - HN LYS+ 66 13.59 +/- 1.38 2.782% * 0.3677% (0.31 0.02 0.02) = 0.011% HB VAL 43 - HN LYS+ 66 15.51 +/- 1.00 1.735% * 0.5340% (0.44 0.02 0.02) = 0.010% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 663 (4.70, 7.38, 119.16 ppm): 5 chemical-shift based assignments, quality = 0.896, support = 3.26, residual support = 5.9: HA ASP- 63 - HN LYS+ 66 5.98 +/- 0.95 37.159% * 81.4239% (0.97 3.94 7.72) = 74.906% kept HA SER 27 - HN LYS+ 66 4.91 +/- 0.77 57.106% * 17.7256% (0.68 1.22 0.45) = 25.060% kept HA ASP- 52 - HN LYS+ 66 13.56 +/- 1.58 3.463% * 0.2557% (0.60 0.02 0.02) = 0.022% HA MET 18 - HN LYS+ 66 22.46 +/- 3.33 1.837% * 0.1733% (0.41 0.02 0.02) = 0.008% HA ASN 88 - HN LYS+ 66 26.37 +/- 2.70 0.435% * 0.4216% (0.99 0.02 0.02) = 0.005% Distance limit 4.71 A violated in 0 structures by 0.12 A, kept. Peak 664 (8.24, 8.24, 118.83 ppm): 1 diagonal assignment: HN ASP- 52 - HN ASP- 52 (0.97) kept Peak 665 (1.93, 8.24, 118.83 ppm): 6 chemical-shift based assignments, quality = 0.922, support = 2.94, residual support = 4.36: HB3 GLN 56 - HN ASP- 52 4.15 +/- 1.14 68.697% * 97.6450% (0.92 2.94 4.37) = 99.776% kept HB2 LEU 71 - HN ASP- 52 7.70 +/- 1.31 19.029% * 0.4648% (0.65 0.02 0.02) = 0.132% kept HB3 GLU- 19 - HN ASP- 52 15.94 +/- 2.60 3.984% * 0.6632% (0.92 0.02 0.02) = 0.039% HB2 LYS+ 66 - HN ASP- 52 12.17 +/- 1.65 4.098% * 0.4358% (0.61 0.02 0.02) = 0.027% QB GLU- 94 - HN ASP- 52 20.30 +/- 6.40 2.692% * 0.5217% (0.73 0.02 0.02) = 0.021% HB3 LYS+ 33 - HN ASP- 52 17.02 +/- 1.19 1.499% * 0.2696% (0.38 0.02 0.02) = 0.006% Distance limit 3.88 A violated in 3 structures by 0.59 A, kept. Peak 666 (2.71, 8.24, 118.83 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 6.12, residual support = 44.5: HB3 PHE 51 - HN ASP- 52 3.09 +/- 0.63 98.574% * 99.4942% (0.95 6.12 44.54) = 99.996% kept HB2 ASP- 93 - HN ASP- 52 21.54 +/- 5.80 1.067% * 0.3250% (0.95 0.02 0.02) = 0.004% HB2 ASP- 44 - HN ASP- 52 22.04 +/- 1.58 0.359% * 0.1808% (0.53 0.02 0.02) = 0.001% Distance limit 3.77 A violated in 0 structures by 0.04 A, kept. Peak 667 (2.98, 8.24, 118.83 ppm): 7 chemical-shift based assignments, quality = 0.764, support = 2.76, residual support = 2.76: O HB2 ASP- 52 - HN ASP- 52 3.00 +/- 0.41 86.356% * 98.8672% (0.76 10.0 2.76 2.76) = 99.917% kept HB2 ASP- 55 - HN ASP- 52 7.10 +/- 0.93 8.936% * 0.7585% (0.25 1.0 0.47 0.02) = 0.079% HE3 LYS+ 32 - HN ASP- 52 15.42 +/- 1.49 0.773% * 0.1268% (0.98 1.0 0.02 0.02) = 0.001% HB3 PHE 91 - HN ASP- 52 19.81 +/- 4.38 0.588% * 0.1194% (0.92 1.0 0.02 0.02) = 0.001% HB2 TYR 100 - HN ASP- 52 24.92 +/- 7.87 1.649% * 0.0323% (0.25 1.0 0.02 0.02) = 0.001% HD3 ARG+ 47 - HN ASP- 52 16.25 +/- 0.77 0.652% * 0.0732% (0.57 1.0 0.02 0.02) = 0.001% HG2 MET 26 - HN ASP- 52 14.41 +/- 1.93 1.046% * 0.0227% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 668 (5.13, 8.24, 118.83 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 5.48, residual support = 44.5: O HA PHE 51 - HN ASP- 52 2.37 +/- 0.17 97.708% * 99.8523% (0.95 10.0 5.48 44.54) = 99.999% kept HA LEU 7 - HN ASP- 52 10.10 +/- 1.47 1.682% * 0.0434% (0.41 1.0 0.02 0.02) = 0.001% HA THR 11 - HN ASP- 52 15.90 +/- 0.85 0.357% * 0.0683% (0.65 1.0 0.02 0.02) = 0.000% HA MET 46 - HN ASP- 52 17.80 +/- 0.55 0.253% * 0.0360% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 669 (1.42, 8.24, 118.83 ppm): 9 chemical-shift based assignments, quality = 0.993, support = 6.68, residual support = 43.8: HG2 LYS+ 58 - HN ASP- 52 2.78 +/- 0.70 71.047% * 73.1106% (1.00 6.80 44.86) = 97.509% kept QG2 THR 10 - HN ASP- 52 9.19 +/- 1.30 4.372% * 22.5680% (1.00 2.10 0.45) = 1.852% kept HG2 ARG+ 78 - HN ASP- 52 7.54 +/- 1.62 9.561% * 3.4195% (0.25 1.27 2.48) = 0.614% kept HB2 ARG+ 74 - HN ASP- 52 6.84 +/- 1.17 9.981% * 0.0480% (0.22 0.02 0.02) = 0.009% HG3 LYS+ 66 - HN ASP- 52 12.55 +/- 1.76 1.225% * 0.2111% (0.98 0.02 0.02) = 0.005% HG2 LYS+ 66 - HN ASP- 52 13.21 +/- 2.23 1.187% * 0.2135% (0.99 0.02 0.02) = 0.005% QB ALA 65 - HN ASP- 52 12.70 +/- 1.76 1.224% * 0.1479% (0.69 0.02 0.02) = 0.003% QB ALA 13 - HN ASP- 52 16.21 +/- 2.00 0.503% * 0.2079% (0.97 0.02 0.02) = 0.002% HG13 ILE 9 - HN ASP- 52 13.86 +/- 2.46 0.900% * 0.0735% (0.34 0.02 0.02) = 0.001% Distance limit 4.18 A violated in 0 structures by 0.02 A, kept. Peak 670 (3.42, 8.24, 118.83 ppm): 1 chemical-shift based assignment, quality = 0.647, support = 9.1, residual support = 22.7: HA LEU 57 - HN ASP- 52 3.96 +/- 0.42 100.000% *100.0000% (0.65 9.10 22.66) = 100.000% kept Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 671 (6.71, 8.24, 118.83 ppm): 2 chemical-shift based assignments, quality = 0.687, support = 5.36, residual support = 44.5: QD PHE 51 - HN ASP- 52 4.02 +/- 0.54 90.047% * 99.4888% (0.69 5.36 44.54) = 99.943% kept QD TYR 5 - HN ASP- 52 8.96 +/- 0.63 9.953% * 0.5112% (0.95 0.02 0.02) = 0.057% Distance limit 4.68 A violated in 0 structures by 0.02 A, kept. Peak 672 (1.59, 8.24, 118.83 ppm): 11 chemical-shift based assignments, quality = 0.71, support = 4.45, residual support = 40.9: QD LYS+ 58 - HN ASP- 52 2.74 +/- 0.77 58.256% * 14.9809% (0.57 3.51 44.86) = 45.489% kept HB3 LYS+ 58 - HN ASP- 52 4.91 +/- 0.96 21.537% * 34.8652% (0.85 5.43 44.86) = 39.139% kept HB2 LEU 57 - HN ASP- 52 6.36 +/- 0.60 7.861% * 31.0654% (0.76 5.39 22.66) = 12.729% kept QG2 THR 10 - HN ASP- 52 9.19 +/- 1.30 2.402% * 11.7858% (0.74 2.10 0.45) = 1.475% kept HB3 GLN 49 - HN ASP- 52 8.23 +/- 0.79 3.268% * 6.7430% (1.00 0.89 0.02) = 1.149% kept QD LYS+ 66 - HN ASP- 52 12.76 +/- 1.29 0.782% * 0.1505% (1.00 0.02 0.02) = 0.006% HB VAL 73 - HN ASP- 52 7.75 +/- 1.04 4.343% * 0.0264% (0.18 0.02 0.02) = 0.006% HG2 ARG+ 47 - HN ASP- 52 14.73 +/- 0.97 0.535% * 0.0915% (0.61 0.02 0.02) = 0.003% HB3 LEU 37 - HN ASP- 52 19.27 +/- 2.93 0.358% * 0.1309% (0.87 0.02 0.02) = 0.002% HG3 LYS+ 34 - HN ASP- 52 15.55 +/- 2.56 0.627% * 0.0566% (0.38 0.02 0.02) = 0.002% QB ARG+ 115 - HN ASP- 52 48.84 +/-14.76 0.031% * 0.1036% (0.69 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 673 (9.48, 8.24, 118.83 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 8.49, residual support = 44.9: T HN LYS+ 58 - HN ASP- 52 3.82 +/- 0.46 96.689% * 99.9279% (0.90 10.00 8.49 44.86) = 99.998% kept HN THR 10 - HN ASP- 52 12.67 +/- 1.16 3.311% * 0.0721% (0.65 1.00 0.02 0.45) = 0.002% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 674 (6.93, 8.24, 118.83 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 2.94, residual support = 8.79: QD TYR 77 - HN ASP- 52 4.01 +/- 0.48 91.734% * 98.8809% (0.97 2.94 8.80) = 99.941% kept QD TYR 22 - HN ASP- 52 10.26 +/- 1.10 6.692% * 0.6966% (1.00 0.02 0.02) = 0.051% HD22 ASN 88 - HN ASP- 52 19.43 +/- 2.90 1.574% * 0.4225% (0.61 0.02 0.02) = 0.007% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 675 (2.09, 8.24, 118.83 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 1.51, residual support = 4.36: HG3 GLN 56 - HN ASP- 52 5.24 +/- 1.32 78.715% * 97.6918% (0.98 1.52 4.37) = 99.768% kept HB2 LEU 28 - HN ASP- 52 12.36 +/- 1.45 9.556% * 1.3138% (1.00 0.02 0.02) = 0.163% kept HB2 LYS+ 34 - HN ASP- 52 14.62 +/- 2.58 8.439% * 0.4055% (0.31 0.02 0.02) = 0.044% HB VAL 43 - HN ASP- 52 18.03 +/- 1.96 3.290% * 0.5890% (0.45 0.02 0.02) = 0.025% Distance limit 4.78 A violated in 4 structures by 0.74 A, kept. Peak 676 (7.84, 8.24, 118.83 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 2.71, residual support = 4.82: HN GLY 53 - HN ASP- 52 3.05 +/- 0.99 99.215% * 99.4981% (0.95 2.71 4.82) = 99.996% kept HN VAL 97 - HN ASP- 52 23.69 +/- 6.23 0.785% * 0.5019% (0.65 0.02 0.02) = 0.004% Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 677 (1.25, 8.24, 118.83 ppm): 8 chemical-shift based assignments, quality = 0.625, support = 2.9, residual support = 4.62: HG LEU 50 - HN ASP- 52 6.79 +/- 0.88 34.573% * 55.4349% (0.65 3.29 6.30) = 71.658% kept QG2 THR 10 - HN ASP- 52 9.19 +/- 1.30 15.755% * 37.0666% (0.68 2.10 0.45) = 21.835% kept HG13 ILE 79 - HN ASP- 52 7.88 +/- 1.47 26.561% * 6.2071% (0.18 1.36 0.12) = 6.164% kept HG LEU 31 - HN ASP- 52 9.84 +/- 1.34 11.758% * 0.4356% (0.84 0.02 0.02) = 0.192% kept HB3 LEU 61 - HN ASP- 52 12.52 +/- 1.89 7.093% * 0.5033% (0.97 0.02 0.02) = 0.133% kept QG LYS+ 99 - HN ASP- 52 22.00 +/- 6.38 2.504% * 0.0913% (0.18 0.02 0.02) = 0.009% QG2 THR 85 - HN ASP- 52 19.63 +/- 0.79 1.353% * 0.1450% (0.28 0.02 0.02) = 0.007% QB ALA 116 - HN ASP- 52 47.81 +/-14.04 0.403% * 0.1161% (0.22 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.45 A, kept. Peak 678 (9.78, 8.24, 118.83 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 5.73, residual support = 44.5: T HN PHE 51 - HN ASP- 52 4.48 +/- 0.14 100.000% *100.0000% (0.99 10.00 5.73 44.54) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 679 (1.61, 7.73, 118.92 ppm): 13 chemical-shift based assignments, quality = 0.444, support = 9.72, residual support = 237.3: HD3 LYS+ 34 - HN LYS+ 34 3.49 +/- 1.04 45.300% * 51.7074% (0.47 10.14 240.25) = 63.283% kept HG2 LYS+ 34 - HN LYS+ 34 4.09 +/- 0.27 32.530% * 40.3675% (0.40 9.29 240.25) = 35.477% kept HB3 LEU 37 - HN LYS+ 34 7.18 +/- 1.17 8.692% * 2.7629% (0.77 0.33 0.02) = 0.649% kept QG2 THR 10 - HN LYS+ 34 9.23 +/- 1.87 4.729% * 4.4302% (0.62 0.65 0.02) = 0.566% kept HB VAL 73 - HN LYS+ 34 11.73 +/- 2.26 1.875% * 0.1408% (0.64 0.02 0.02) = 0.007% HB3 LYS+ 58 - HN LYS+ 34 12.69 +/- 2.40 1.235% * 0.1780% (0.81 0.02 0.02) = 0.006% HB3 GLN 49 - HN LYS+ 34 11.36 +/- 1.86 1.543% * 0.1097% (0.50 0.02 0.02) = 0.005% QD LYS+ 66 - HN LYS+ 34 12.68 +/- 1.49 1.300% * 0.1176% (0.54 0.02 0.02) = 0.004% HB2 ARG+ 47 - HN LYS+ 34 12.19 +/- 1.27 1.180% * 0.0539% (0.25 0.02 0.02) = 0.002% HB2 LEU 57 - HN LYS+ 34 14.68 +/- 2.38 0.718% * 0.0384% (0.18 0.02 0.02) = 0.001% QD LYS+ 92 - HN LYS+ 34 19.85 +/- 3.95 0.741% * 0.0339% (0.16 0.02 0.02) = 0.001% QB ARG+ 115 - HN LYS+ 34 46.85 +/-15.80 0.135% * 0.0299% (0.14 0.02 0.02) = 0.000% QD LYS+ 120 - HN LYS+ 34 61.66 +/-16.80 0.024% * 0.0299% (0.14 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.17 A, kept. Peak 680 (4.12, 7.73, 118.92 ppm): 6 chemical-shift based assignments, quality = 0.883, support = 9.96, residual support = 240.3: O HA LYS+ 34 - HN LYS+ 34 2.85 +/- 0.06 97.108% * 99.7761% (0.88 10.0 9.96 240.25) = 99.999% kept HA1 GLY 72 - HN LYS+ 34 13.09 +/- 2.01 1.539% * 0.0411% (0.36 1.0 0.02 0.02) = 0.001% HA ARG+ 115 - HN LYS+ 34 52.77 +/-17.69 0.802% * 0.0249% (0.22 1.0 0.02 0.02) = 0.000% HA LYS+ 119 - HN LYS+ 34 63.63 +/-18.75 0.183% * 0.0897% (0.79 1.0 0.02 0.02) = 0.000% HA THR 106 - HN LYS+ 34 32.13 +/-11.17 0.232% * 0.0341% (0.30 1.0 0.02 0.02) = 0.000% HA LYS+ 120 - HN LYS+ 34 66.31 +/-18.93 0.136% * 0.0341% (0.30 1.0 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 681 (2.01, 7.73, 118.92 ppm): 14 chemical-shift based assignments, quality = 0.868, support = 8.72, residual support = 240.2: O HB3 LYS+ 34 - HN LYS+ 34 2.20 +/- 0.15 90.898% * 99.2324% (0.87 10.0 8.72 240.25) = 99.993% kept HG3 MET 46 - HN LYS+ 34 10.37 +/- 1.81 1.463% * 0.0958% (0.84 1.0 0.02 0.02) = 0.002% HB3 MET 26 - HN LYS+ 34 9.84 +/- 1.84 1.691% * 0.0774% (0.68 1.0 0.02 0.02) = 0.001% HB ILE 79 - HN LYS+ 34 9.78 +/- 1.65 1.546% * 0.0454% (0.40 1.0 0.02 0.02) = 0.001% HB2 GLU- 19 - HN LYS+ 34 14.19 +/- 2.20 0.764% * 0.0878% (0.77 1.0 0.02 0.02) = 0.001% HG3 GLU- 60 - HN LYS+ 34 11.78 +/- 1.20 0.727% * 0.0811% (0.71 1.0 0.02 0.02) = 0.001% HB ILE 9 - HN LYS+ 34 12.90 +/- 1.69 0.551% * 0.1010% (0.88 1.0 0.02 0.02) = 0.001% QB MET 18 - HN LYS+ 34 11.39 +/- 1.65 0.883% * 0.0312% (0.27 1.0 0.02 0.02) = 0.000% QB LYS+ 99 - HN LYS+ 34 21.10 +/- 6.43 0.321% * 0.0454% (0.40 1.0 0.02 0.02) = 0.000% QG MET 102 - HN LYS+ 34 24.55 +/- 7.34 0.146% * 0.0977% (0.85 1.0 0.02 0.02) = 0.000% HG2 PRO 17 - HN LYS+ 34 17.96 +/- 2.78 0.351% * 0.0312% (0.27 1.0 0.02 0.02) = 0.000% HB VAL 114 - HN LYS+ 34 49.59 +/-16.59 0.194% * 0.0380% (0.33 1.0 0.02 0.02) = 0.000% QG MET 96 - HN LYS+ 34 21.38 +/- 5.63 0.302% * 0.0156% (0.14 1.0 0.02 0.02) = 0.000% HB VAL 97 - HN LYS+ 34 23.99 +/- 6.51 0.163% * 0.0200% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 682 (3.86, 7.73, 118.92 ppm): 11 chemical-shift based assignments, quality = 0.61, support = 0.02, residual support = 0.02: HB THR 41 - HN LYS+ 34 10.57 +/- 2.32 18.367% * 13.8778% (0.79 0.02 0.02) = 26.925% kept HA VAL 39 - HN LYS+ 34 10.47 +/- 0.48 13.990% * 12.9252% (0.74 0.02 0.02) = 19.101% kept HB3 SER 67 - HN LYS+ 34 11.04 +/- 1.94 14.034% * 8.7608% (0.50 0.02 0.02) = 12.987% kept HA1 GLY 64 - HN LYS+ 34 9.60 +/- 0.99 20.093% * 5.8076% (0.33 0.02 0.02) = 12.327% kept HA LEU 68 - HN LYS+ 34 10.82 +/- 1.14 12.969% * 6.9376% (0.40 0.02 0.02) = 9.504% kept QB SER 95 - HN LYS+ 34 20.17 +/- 5.51 3.847% * 13.8778% (0.79 0.02 0.02) = 5.640% kept HD2 PRO 17 - HN LYS+ 34 18.75 +/- 2.43 4.208% * 10.0104% (0.57 0.02 0.02) = 4.450% kept HB3 SER 45 - HN LYS+ 34 14.05 +/- 1.61 5.923% * 6.9376% (0.40 0.02 0.02) = 4.341% kept HA1 GLY 108 - HN LYS+ 34 35.54 +/-13.19 2.050% * 10.0104% (0.57 0.02 0.02) = 2.167% kept QB SER 103 - HN LYS+ 34 24.33 +/- 7.32 2.213% * 8.7608% (0.50 0.02 0.02) = 2.048% kept QB SER 113 - HN LYS+ 34 42.10 +/-14.50 2.306% * 2.0942% (0.12 0.02 0.02) = 0.510% kept Distance limit 4.18 A violated in 20 structures by 3.24 A, eliminated. Peak unassigned. Peak 683 (8.05, 7.73, 118.92 ppm): 7 chemical-shift based assignments, quality = 0.833, support = 11.4, residual support = 87.7: T HN LEU 35 - HN LYS+ 34 2.41 +/- 0.24 89.587% * 89.5097% (0.84 10.00 11.51 88.57) = 98.978% kept HN ASP- 30 - HN LYS+ 34 6.09 +/- 0.83 8.121% * 10.1832% (0.40 1.00 4.80 0.92) = 1.021% kept HN ASP- 44 - HN LYS+ 34 10.06 +/- 1.20 1.490% * 0.0389% (0.36 1.00 0.02 0.02) = 0.001% HN PHE 91 - HN LYS+ 34 18.86 +/- 2.88 0.251% * 0.0849% (0.79 1.00 0.02 0.02) = 0.000% HN LYS+ 92 - HN LYS+ 34 20.72 +/- 3.96 0.226% * 0.0723% (0.68 1.00 0.02 0.02) = 0.000% HN VAL 114 - HN LYS+ 34 49.43 +/-16.49 0.087% * 0.0944% (0.88 1.00 0.02 0.02) = 0.000% HN ASP- 54 - HN LYS+ 34 18.09 +/- 1.44 0.238% * 0.0166% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 684 (7.72, 7.73, 118.92 ppm): 1 diagonal assignment: HN LYS+ 34 - HN LYS+ 34 (0.68) kept Peak 685 (2.15, 7.73, 118.92 ppm): 3 chemical-shift based assignments, quality = 0.127, support = 8.55, residual support = 230.0: O HB2 LYS+ 34 - HN LYS+ 34 3.28 +/- 0.25 72.837% * 80.1330% (0.12 10.0 8.87 240.25) = 95.532% kept HB2 GLU- 36 - HN LYS+ 34 6.29 +/- 0.81 13.770% * 18.2989% (0.27 1.0 2.00 10.52) = 4.124% kept HB ILE 48 - HN LYS+ 34 7.41 +/- 1.69 13.394% * 1.5681% (0.47 1.0 0.10 0.02) = 0.344% kept Distance limit 3.41 A violated in 0 structures by 0.02 A, kept. Peak 686 (1.84, 7.73, 118.92 ppm): 13 chemical-shift based assignments, quality = 0.569, support = 5.7, residual support = 54.5: HG2 LYS+ 32 - HN LYS+ 34 4.81 +/- 0.68 21.424% * 27.7399% (0.77 4.31 20.17) = 30.010% kept HB2 LEU 35 - HN LYS+ 34 4.75 +/- 0.68 23.248% * 24.3686% (0.40 7.33 88.57) = 28.607% kept HG LEU 35 - HN LYS+ 34 5.48 +/- 1.02 17.798% * 24.0912% (0.40 7.24 88.57) = 21.652% kept QB LYS+ 32 - HN LYS+ 34 5.02 +/- 0.36 17.161% * 22.5139% (0.71 3.79 20.17) = 19.510% kept QG2 THR 10 - HN LYS+ 34 9.23 +/- 1.87 4.315% * 0.7273% (0.13 0.65 0.02) = 0.158% kept HB2 LEU 50 - HN LYS+ 34 8.67 +/- 1.50 5.065% * 0.1403% (0.84 0.02 0.02) = 0.036% HB3 MET 46 - HN LYS+ 34 9.66 +/- 1.50 3.048% * 0.0412% (0.25 0.02 0.02) = 0.006% HB VAL 82 - HN LYS+ 34 13.97 +/- 1.65 0.912% * 0.1188% (0.71 0.02 0.02) = 0.005% HB2 LYS+ 58 - HN LYS+ 34 14.03 +/- 2.67 1.378% * 0.0610% (0.36 0.02 0.02) = 0.004% HG3 PRO 17 - HN LYS+ 34 18.08 +/- 2.89 0.681% * 0.1134% (0.68 0.02 0.02) = 0.004% QB GLU- 60 - HN LYS+ 34 10.72 +/- 1.35 2.264% * 0.0294% (0.18 0.02 0.02) = 0.003% HB3 LYS+ 58 - HN LYS+ 34 12.69 +/- 2.40 1.884% * 0.0290% (0.17 0.02 0.02) = 0.003% HB2 LYS+ 69 - HN LYS+ 34 13.83 +/- 0.91 0.823% * 0.0260% (0.16 0.02 0.02) = 0.001% Distance limit 3.86 A violated in 0 structures by 0.03 A, kept. Peak 687 (0.69, 7.73, 118.92 ppm): 6 chemical-shift based assignments, quality = 0.453, support = 0.203, residual support = 0.02: QG1 VAL 4 - HN LYS+ 34 9.94 +/- 1.33 15.500% * 37.5451% (0.40 0.25 0.02) = 41.184% kept QG2 VAL 4 - HN LYS+ 34 10.76 +/- 1.22 12.076% * 45.0576% (0.47 0.25 0.02) = 38.508% kept QD1 ILE 79 - HN LYS+ 34 7.84 +/- 2.06 30.263% * 3.5693% (0.47 0.02 0.02) = 7.645% kept QG2 VAL 73 - HN LYS+ 34 9.51 +/- 2.16 19.289% * 3.8409% (0.50 0.02 0.02) = 5.243% kept QD1 LEU 57 - HN LYS+ 34 11.09 +/- 2.07 14.720% * 3.5693% (0.47 0.02 0.02) = 3.718% kept QG1 VAL 82 - HN LYS+ 34 12.24 +/- 1.38 8.151% * 6.4176% (0.84 0.02 0.02) = 3.702% kept Distance limit 5.50 A violated in 6 structures by 0.99 A, kept. Not enough support, support cutoff is 0.39 Peak unassigned. Peak 688 (0.34, 7.73, 118.92 ppm): 2 chemical-shift based assignments, quality = 0.838, support = 4.38, residual support = 8.75: QD2 LEU 31 - HN LYS+ 34 4.06 +/- 0.84 97.505% * 99.9347% (0.84 4.38 8.75) = 99.998% kept HB3 ARG+ 74 - HN LYS+ 34 15.63 +/- 1.26 2.495% * 0.0653% (0.12 0.02 0.02) = 0.002% Distance limit 5.18 A violated in 0 structures by 0.01 A, kept. Peak 689 (2.94, 7.73, 118.92 ppm): 12 chemical-shift based assignments, quality = 0.829, support = 5.16, residual support = 24.7: HE2 LYS+ 33 - HN LYS+ 34 5.59 +/- 0.71 27.030% * 46.5238% (0.85 5.34 26.09) = 48.377% kept HD3 LYS+ 33 - HN LYS+ 34 5.80 +/- 0.92 25.516% * 47.0790% (0.85 5.41 26.09) = 46.212% kept HB2 ASP- 30 - HN LYS+ 34 6.07 +/- 0.98 25.367% * 5.4536% (0.40 1.35 0.92) = 5.322% kept HG2 MET 26 - HN LYS+ 34 8.45 +/- 2.01 10.992% * 0.1021% (0.50 0.02 0.02) = 0.043% HE3 LYS+ 58 - HN LYS+ 34 15.63 +/- 3.05 1.865% * 0.1741% (0.85 0.02 0.02) = 0.012% HB2 PHE 51 - HN LYS+ 34 13.83 +/- 1.32 1.919% * 0.1445% (0.71 0.02 0.02) = 0.011% HB2 ASP- 63 - HN LYS+ 34 11.71 +/- 1.02 3.100% * 0.0809% (0.40 0.02 0.02) = 0.010% HB2 ASP- 70 - HN LYS+ 34 14.76 +/- 1.12 1.500% * 0.0809% (0.40 0.02 0.02) = 0.005% HB3 TYR 107 - HN LYS+ 34 33.81 +/-12.06 0.517% * 0.1379% (0.68 0.02 0.02) = 0.003% HB3 PHE 16 - HN LYS+ 34 20.05 +/- 2.25 0.637% * 0.1021% (0.50 0.02 0.02) = 0.003% HB2 ASP- 55 - HN LYS+ 34 19.89 +/- 1.38 0.603% * 0.0809% (0.40 0.02 0.02) = 0.002% HD3 ARG+ 74 - HN LYS+ 34 17.18 +/- 1.41 0.953% * 0.0402% (0.20 0.02 0.02) = 0.001% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 690 (0.97, 7.73, 118.92 ppm): 5 chemical-shift based assignments, quality = 0.755, support = 0.782, residual support = 0.636: QG2 VAL 43 - HN LYS+ 34 5.77 +/- 1.18 45.545% * 53.0612% (0.88 0.75 0.73) = 73.398% kept QG1 VAL 43 - HN LYS+ 34 7.04 +/- 1.88 30.176% * 14.3447% (0.14 1.31 0.73) = 13.147% kept QG2 THR 41 - HN LYS+ 34 8.69 +/- 1.93 15.966% * 24.9289% (0.71 0.44 0.02) = 12.089% kept HG LEU 57 - HN LYS+ 34 12.80 +/- 2.21 6.003% * 7.3845% (0.20 0.47 0.02) = 1.346% kept HG3 ARG+ 74 - HN LYS+ 34 17.02 +/- 1.41 2.309% * 0.2806% (0.18 0.02 0.02) = 0.020% Distance limit 5.25 A violated in 0 structures by 0.47 A, kept. Peak 691 (4.39, 7.73, 118.92 ppm): 8 chemical-shift based assignments, quality = 0.487, support = 0.02, residual support = 0.02: HA1 GLY 59 - HN LYS+ 34 10.32 +/- 3.40 23.931% * 10.7612% (0.43 0.02 0.02) = 28.493% kept HA VAL 4 - HN LYS+ 34 11.32 +/- 0.99 15.633% * 9.9118% (0.40 0.02 0.02) = 17.144% kept HA LYS+ 58 - HN LYS+ 34 14.32 +/- 2.64 6.713% * 17.7028% (0.71 0.02 0.02) = 13.149% kept HB THR 42 - HN LYS+ 34 9.59 +/- 1.50 23.498% * 4.9220% (0.20 0.02 0.02) = 12.797% kept HA ASP- 70 - HN LYS+ 34 15.91 +/- 0.89 4.902% * 21.6703% (0.87 0.02 0.02) = 11.754% kept HB2 SER 67 - HN LYS+ 34 10.42 +/- 2.01 19.254% * 2.9920% (0.12 0.02 0.02) = 6.374% kept HA ARG+ 110 - HN LYS+ 34 39.43 +/-14.41 2.555% * 20.4084% (0.82 0.02 0.02) = 5.770% kept HA GLN 56 - HN LYS+ 34 17.57 +/- 1.80 3.512% * 11.6316% (0.47 0.02 0.02) = 4.520% kept Distance limit 5.20 A violated in 16 structures by 2.29 A, eliminated. Peak unassigned. Peak 692 (3.62, 7.73, 118.92 ppm): 3 chemical-shift based assignments, quality = 0.608, support = 7.86, residual support = 20.2: HA LYS+ 32 - HN LYS+ 34 4.24 +/- 0.51 92.625% * 99.8346% (0.61 7.86 20.17) = 99.994% kept HA ALA 24 - HN LYS+ 34 11.50 +/- 0.86 5.712% * 0.0732% (0.18 0.02 0.02) = 0.005% HD3 PRO 17 - HN LYS+ 34 18.72 +/- 2.43 1.664% * 0.0922% (0.22 0.02 0.02) = 0.002% Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 693 (1.34, 7.73, 118.92 ppm): 11 chemical-shift based assignments, quality = 0.879, support = 7.48, residual support = 86.3: HB3 LEU 35 - HN LYS+ 34 5.32 +/- 0.59 38.522% * 91.6315% (0.88 7.66 88.57) = 97.405% kept QG2 THR 10 - HN LYS+ 34 9.23 +/- 1.87 12.329% * 7.0157% (0.79 0.65 0.02) = 2.387% kept HG2 LYS+ 20 - HN LYS+ 34 8.41 +/- 1.49 12.950% * 0.1740% (0.64 0.02 0.02) = 0.062% HB2 LYS+ 20 - HN LYS+ 34 9.02 +/- 1.50 9.789% * 0.2002% (0.74 0.02 0.02) = 0.054% HB3 LEU 28 - HN LYS+ 34 9.16 +/- 0.79 8.261% * 0.2002% (0.74 0.02 0.25) = 0.046% HG3 LYS+ 58 - HN LYS+ 34 13.35 +/- 1.95 2.743% * 0.1919% (0.71 0.02 0.02) = 0.015% HB3 LEU 7 - HN LYS+ 34 10.95 +/- 1.63 5.504% * 0.0666% (0.25 0.02 0.02) = 0.010% HG3 ARG+ 47 - HN LYS+ 34 13.30 +/- 1.49 2.601% * 0.1167% (0.43 0.02 0.02) = 0.008% HB3 LYS+ 21 - HN LYS+ 34 10.92 +/- 1.64 5.989% * 0.0474% (0.18 0.02 0.18) = 0.008% QG LYS+ 109 - HN LYS+ 34 33.20 +/-12.60 1.069% * 0.1167% (0.43 0.02 0.02) = 0.003% QG LYS+ 120 - HN LYS+ 34 60.66 +/-16.77 0.243% * 0.2391% (0.88 0.02 0.02) = 0.002% Distance limit 5.35 A violated in 0 structures by 0.14 A, kept. Peak 694 (2.61, 9.35, 118.89 ppm): 10 chemical-shift based assignments, quality = 0.984, support = 6.63, residual support = 88.4: O QB ASN 29 - HN ASN 29 2.60 +/- 0.32 85.957% * 97.0232% (0.99 10.0 6.64 88.61) = 99.714% kept HE2 LYS+ 32 - HN ASN 29 6.63 +/- 1.71 9.624% * 2.4598% (0.22 1.0 2.26 8.12) = 0.283% kept HB3 ASP- 70 - HN ASN 29 9.60 +/- 0.88 2.035% * 0.0272% (0.28 1.0 0.02 0.02) = 0.001% HB3 HIS 80 - HN ASN 29 15.14 +/- 1.11 0.504% * 0.0711% (0.72 1.0 0.02 0.02) = 0.000% HB3 TYR 5 - HN ASN 29 13.85 +/- 0.92 0.667% * 0.0476% (0.48 1.0 0.02 0.02) = 0.000% HB3 ASP- 6 - HN ASN 29 18.31 +/- 1.04 0.286% * 0.0979% (0.99 1.0 0.02 0.02) = 0.000% HB3 ASP- 75 - HN ASN 29 17.63 +/- 1.01 0.317% * 0.0878% (0.89 1.0 0.02 0.02) = 0.000% QE LYS+ 99 - HN ASN 29 24.07 +/- 7.49 0.246% * 0.0977% (0.99 1.0 0.02 0.02) = 0.000% HB3 ASP- 93 - HN ASN 29 24.97 +/- 5.73 0.182% * 0.0633% (0.64 1.0 0.02 0.02) = 0.000% QB MET 102 - HN ASN 29 25.79 +/- 7.15 0.183% * 0.0244% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 695 (9.35, 9.35, 118.89 ppm): 1 diagonal assignment: HN ASN 29 - HN ASN 29 (0.96) kept Peak 696 (4.33, 9.35, 118.89 ppm): 8 chemical-shift based assignments, quality = 0.68, support = 6.42, residual support = 88.1: O HA ASN 29 - HN ASN 29 2.75 +/- 0.07 78.775% * 92.7953% (0.68 10.0 6.45 88.61) = 99.149% kept HA ALA 65 - HN ASN 29 5.71 +/- 0.47 9.379% * 6.5558% (0.31 1.0 3.14 26.38) = 0.834% kept HA LYS+ 66 - HN ASN 29 6.16 +/- 1.06 9.641% * 0.1032% (0.76 1.0 0.02 0.02) = 0.014% HA LYS+ 69 - HN ASN 29 11.72 +/- 0.54 1.036% * 0.1128% (0.83 1.0 0.02 0.02) = 0.002% HA ASP- 75 - HN ASN 29 16.28 +/- 1.05 0.395% * 0.1339% (0.99 1.0 0.02 0.02) = 0.001% HA ASP- 55 - HN ASN 29 18.63 +/- 1.30 0.273% * 0.1172% (0.86 1.0 0.02 0.02) = 0.000% HA SER 95 - HN ASN 29 26.22 +/- 7.14 0.236% * 0.1212% (0.89 1.0 0.02 0.02) = 0.000% HA VAL 82 - HN ASN 29 18.78 +/- 1.36 0.265% * 0.0606% (0.45 1.0 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 697 (3.89, 9.35, 118.89 ppm): 12 chemical-shift based assignments, quality = 0.528, support = 4.34, residual support = 7.9: HB3 SER 27 - HN ASN 29 3.74 +/- 0.45 56.747% * 84.0872% (0.52 4.41 8.05) = 98.131% kept HA LYS+ 33 - HN ASN 29 8.49 +/- 0.85 6.019% * 10.9815% (0.99 0.30 0.24) = 1.359% kept HD3 PRO 23 - HN ASN 29 8.51 +/- 1.40 6.748% * 1.9192% (0.15 0.34 0.02) = 0.266% kept HB3 SER 67 - HN ASN 29 6.43 +/- 1.53 16.178% * 0.3811% (0.52 0.02 0.02) = 0.127% kept HA LEU 68 - HN ASN 29 8.74 +/- 1.05 5.848% * 0.4686% (0.64 0.02 0.02) = 0.056% HA VAL 38 - HN ASN 29 14.67 +/- 1.77 2.326% * 0.7180% (0.99 0.02 0.02) = 0.034% HA VAL 39 - HN ASN 29 15.86 +/- 2.73 2.401% * 0.2014% (0.28 0.02 0.02) = 0.010% HB3 SER 45 - HN ASN 29 19.15 +/- 1.06 0.474% * 0.4686% (0.64 0.02 0.02) = 0.005% HB THR 41 - HN ASN 29 16.27 +/- 2.93 1.252% * 0.1613% (0.22 0.02 0.02) = 0.004% QB SER 95 - HN ASN 29 22.66 +/- 6.78 1.099% * 0.1613% (0.22 0.02 0.02) = 0.004% HA1 GLY 108 - HN ASN 29 37.34 +/-13.14 0.351% * 0.3248% (0.45 0.02 0.02) = 0.002% HA2 GLY 76 - HN ASN 29 18.98 +/- 1.40 0.558% * 0.1269% (0.17 0.02 0.02) = 0.001% Distance limit 4.02 A violated in 0 structures by 0.05 A, kept. Peak 698 (3.53, 9.35, 118.89 ppm): 1 chemical-shift based assignment, quality = 0.986, support = 9.17, residual support = 113.3: HA2 GLY 64 - HN ASN 29 1.99 +/- 0.23 100.000% *100.0000% (0.99 9.17 113.29) = 100.000% kept Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 699 (1.36, 9.35, 118.89 ppm): 10 chemical-shift based assignments, quality = 0.727, support = 8.19, residual support = 79.3: HB3 LEU 28 - HN ASN 29 3.43 +/- 0.49 64.356% * 60.5829% (0.76 8.47 79.63) = 83.394% kept HG LEU 28 - HN ASN 29 5.15 +/- 0.25 20.655% * 36.7106% (0.56 6.93 79.63) = 16.218% kept HB3 LEU 35 - HN ASN 29 9.72 +/- 1.70 9.930% * 1.7380% (0.37 0.49 0.02) = 0.369% kept QG2 THR 10 - HN ASN 29 13.32 +/- 1.92 1.491% * 0.1746% (0.93 0.02 0.02) = 0.006% HB3 LEU 7 - HN ASN 29 14.57 +/- 1.79 1.022% * 0.1806% (0.96 0.02 0.02) = 0.004% HB2 LYS+ 20 - HN ASN 29 14.97 +/- 1.71 1.033% * 0.1430% (0.76 0.02 0.02) = 0.003% QG LYS+ 109 - HN ASN 29 34.72 +/-12.90 0.714% * 0.1855% (0.99 0.02 0.02) = 0.003% HG3 ARG+ 47 - HN ASN 29 16.43 +/- 1.48 0.699% * 0.1855% (0.99 0.02 0.02) = 0.003% QG LYS+ 120 - HN ASN 29 61.99 +/-16.83 0.047% * 0.0703% (0.37 0.02 0.02) = 0.000% QG LYS+ 119 - HN ASN 29 59.60 +/-16.49 0.053% * 0.0289% (0.15 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 700 (2.09, 9.35, 118.89 ppm): 6 chemical-shift based assignments, quality = 0.975, support = 7.7, residual support = 78.7: HB2 LEU 28 - HN ASN 29 3.26 +/- 0.53 71.649% * 94.7011% (0.99 7.77 79.63) = 98.659% kept HB2 LEU 31 - HN ASN 29 5.67 +/- 0.68 18.962% * 4.8249% (0.15 2.54 10.52) = 1.330% kept HB VAL 43 - HN ASN 29 12.01 +/- 1.22 1.800% * 0.1294% (0.52 0.02 0.02) = 0.003% HG3 GLN 56 - HN ASN 29 17.88 +/- 2.94 0.761% * 0.2454% (0.99 0.02 0.02) = 0.003% HB2 LYS+ 34 - HN ASN 29 10.06 +/- 1.13 2.966% * 0.0613% (0.25 0.02 0.02) = 0.003% HB VAL 38 - HN ASN 29 12.38 +/- 1.96 3.862% * 0.0379% (0.15 0.02 0.02) = 0.002% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 701 (8.07, 9.35, 118.89 ppm): 7 chemical-shift based assignments, quality = 0.992, support = 6.31, residual support = 33.2: T HN ASP- 30 - HN ASN 29 2.62 +/- 0.21 93.424% * 98.8713% (0.99 10.00 6.31 33.22) = 99.971% kept HN LEU 71 - HN ASN 29 8.66 +/- 0.62 2.924% * 0.8528% (0.34 1.00 0.50 0.39) = 0.027% HN LEU 35 - HN ASN 29 8.73 +/- 0.67 2.877% * 0.0601% (0.60 1.00 0.02 0.02) = 0.002% HN ASP- 54 - HN ASN 29 18.27 +/- 1.87 0.347% * 0.0860% (0.86 1.00 0.02 0.02) = 0.000% HN PHE 91 - HN ASN 29 23.53 +/- 3.51 0.167% * 0.0681% (0.68 1.00 0.02 0.02) = 0.000% HN VAL 114 - HN ASN 29 51.04 +/-16.69 0.103% * 0.0444% (0.45 1.00 0.02 0.02) = 0.000% HN THR 106 - HN ASN 29 33.01 +/-10.80 0.158% * 0.0174% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 702 (8.30, 9.35, 118.89 ppm): 6 chemical-shift based assignments, quality = 0.409, support = 8.69, residual support = 79.6: T HN LEU 28 - HN ASN 29 2.76 +/- 0.19 97.636% * 99.3101% (0.41 10.00 8.69 79.63) = 99.997% kept HN VAL 39 - HN ASN 29 13.79 +/- 1.95 1.033% * 0.1176% (0.48 1.00 0.02 0.02) = 0.001% HN MET 102 - HN ASN 29 28.59 +/- 8.05 0.217% * 0.2410% (0.99 1.00 0.02 0.02) = 0.001% HN ASP- 55 - HN ASN 29 18.40 +/- 1.57 0.423% * 0.1176% (0.48 1.00 0.02 0.02) = 0.001% HN GLN 56 - HN ASN 29 17.62 +/- 1.70 0.487% * 0.0672% (0.28 1.00 0.02 0.02) = 0.000% HN SER 103 - HN ASN 29 28.84 +/- 8.35 0.204% * 0.1465% (0.60 1.00 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 703 (4.69, 9.35, 118.89 ppm): 5 chemical-shift based assignments, quality = 0.93, support = 3.89, residual support = 7.59: HA SER 27 - HN ASN 29 3.95 +/- 0.27 77.444% * 76.6939% (0.94 4.04 8.05) = 94.180% kept HA ASP- 63 - HN ASN 29 6.74 +/- 0.40 16.211% * 22.5420% (0.76 1.47 0.27) = 5.795% kept HA MET 18 - HN ASN 29 20.49 +/- 3.40 4.238% * 0.2917% (0.72 0.02 0.02) = 0.020% HA ASP- 52 - HN ASN 29 14.89 +/- 1.34 1.708% * 0.1240% (0.31 0.02 0.02) = 0.003% HA ASN 88 - HN ASN 29 24.07 +/- 2.39 0.399% * 0.3485% (0.86 0.02 0.02) = 0.002% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 704 (0.52, 9.35, 118.89 ppm): 1 chemical-shift based assignment, quality = 0.722, support = 7.77, residual support = 79.6: QD1 LEU 28 - HN ASN 29 4.13 +/- 0.78 100.000% *100.0000% (0.72 7.77 79.63) = 100.000% kept Distance limit 4.61 A violated in 0 structures by 0.07 A, kept. Peak 705 (0.82, 9.35, 118.89 ppm): 10 chemical-shift based assignments, quality = 0.333, support = 6.77, residual support = 64.2: QD2 LEU 28 - HN ASN 29 3.96 +/- 0.42 56.942% * 59.1158% (0.25 7.95 79.63) = 80.481% kept HG LEU 71 - HN ASN 29 5.91 +/- 0.64 20.719% * 39.0604% (0.68 1.91 0.39) = 19.349% kept QD2 LEU 61 - HN ASN 29 8.50 +/- 1.51 7.673% * 0.5503% (0.92 0.02 0.02) = 0.101% kept QG2 ILE 79 - HN ASN 29 10.78 +/- 1.94 3.836% * 0.3137% (0.52 0.02 0.02) = 0.029% QG2 VAL 39 - HN ASN 29 13.13 +/- 2.69 3.714% * 0.1658% (0.28 0.02 0.02) = 0.015% QG2 VAL 84 - HN ASN 29 14.93 +/- 1.20 1.181% * 0.2902% (0.48 0.02 0.02) = 0.008% QD2 LEU 7 - HN ASN 29 11.74 +/- 1.31 2.530% * 0.1180% (0.20 0.02 0.02) = 0.007% QG2 ILE 9 - HN ASN 29 15.29 +/- 2.09 1.230% * 0.1487% (0.25 0.02 0.02) = 0.004% QD1 ILE 9 - HN ASN 29 15.09 +/- 2.35 1.227% * 0.1044% (0.17 0.02 0.02) = 0.003% QG1 VAL 84 - HN ASN 29 15.76 +/- 1.28 0.948% * 0.1327% (0.22 0.02 0.02) = 0.003% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 706 (5.20, 9.35, 118.89 ppm): 1 chemical-shift based assignment, quality = 0.153, support = 0.02, residual support = 0.02: HA LEU 50 - HN ASN 29 11.63 +/- 1.04 100.000% *100.0000% (0.15 0.02 0.02) = 100.000% kept Distance limit 4.95 A violated in 20 structures by 6.67 A, eliminated. Peak unassigned. Peak 707 (7.49, 9.35, 118.89 ppm): 1 chemical-shift based assignment, quality = 0.523, support = 6.64, residual support = 88.6: T HD21 ASN 29 - HN ASN 29 2.75 +/- 0.41 100.000% *100.0000% (0.52 10.00 6.64 88.61) = 100.000% kept Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 708 (2.91, 9.35, 118.89 ppm): 10 chemical-shift based assignments, quality = 0.953, support = 4.29, residual support = 29.1: HB2 ASP- 30 - HN ASN 29 4.86 +/- 0.37 38.589% * 73.0902% (0.96 4.75 33.22) = 87.467% kept HB2 ASP- 63 - HN ASN 29 6.57 +/- 0.74 17.540% * 18.9397% (0.96 1.23 0.27) = 10.302% kept HE3 LYS+ 33 - HN ASN 29 8.47 +/- 2.28 12.539% * 3.5096% (0.72 0.30 0.24) = 1.365% kept HB2 ASP- 70 - HN ASN 29 9.46 +/- 1.30 6.632% * 1.6424% (0.96 0.11 0.02) = 0.338% kept HE2 LYS+ 33 - HN ASN 29 8.59 +/- 1.82 9.783% * 0.9565% (0.20 0.30 0.24) = 0.290% kept HD3 LYS+ 33 - HN ASN 29 9.55 +/- 1.91 6.787% * 0.9565% (0.20 0.30 0.24) = 0.201% kept HD3 ARG+ 74 - HN ASN 29 16.56 +/- 1.81 1.147% * 0.3125% (0.97 0.02 0.02) = 0.011% HB3 PHE 16 - HN ASN 29 25.35 +/- 4.07 1.176% * 0.2859% (0.89 0.02 0.02) = 0.010% HE3 LYS+ 58 - HN ASN 29 13.37 +/- 3.25 5.171% * 0.0631% (0.20 0.02 0.02) = 0.010% HB2 ASP- 54 - HN ASN 29 20.93 +/- 2.19 0.638% * 0.2437% (0.76 0.02 0.02) = 0.005% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 709 (3.94, 8.34, 118.89 ppm): 6 chemical-shift based assignments, quality = 0.912, support = 1.99, residual support = 1.92: O QA GLY 87 - HN ASN 88 2.66 +/- 0.30 64.581% * 95.6919% (0.92 10.0 2.02 1.97) = 97.789% kept QA GLY 86 - HN ASN 88 3.95 +/- 1.00 34.309% * 4.0705% (0.76 1.0 1.03 0.02) = 2.210% kept HA GLU- 36 - HN ASN 88 13.27 +/- 2.98 0.701% * 0.0981% (0.94 1.0 0.02 0.02) = 0.001% HD3 PRO 23 - HN ASN 88 21.05 +/- 2.35 0.154% * 0.0465% (0.44 1.0 0.02 0.02) = 0.000% HA LEU 28 - HN ASN 88 21.25 +/- 2.58 0.137% * 0.0505% (0.48 1.0 0.02 0.02) = 0.000% HA2 GLY 76 - HN ASN 88 22.45 +/- 2.16 0.118% * 0.0426% (0.41 1.0 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 710 (2.77, 8.34, 118.89 ppm): 3 chemical-shift based assignments, quality = 0.992, support = 3.95, residual support = 43.7: O QB ASN 88 - HN ASN 88 2.46 +/- 0.33 99.209% * 99.8478% (0.99 10.0 3.95 43.74) = 100.000% kept HG2 GLU- 36 - HN ASN 88 14.20 +/- 2.25 0.666% * 0.0525% (0.52 1.0 0.02 0.02) = 0.000% HB2 ASP- 6 - HN ASN 88 23.65 +/- 2.36 0.125% * 0.0996% (0.99 1.0 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 711 (8.34, 8.34, 118.89 ppm): 1 diagonal assignment: HN ASN 88 - HN ASN 88 (0.92) kept Peak 712 (4.71, 8.34, 118.89 ppm): 4 chemical-shift based assignments, quality = 0.758, support = 3.95, residual support = 43.7: O HA ASN 88 - HN ASN 88 2.84 +/- 0.08 99.334% * 99.7246% (0.76 10.0 3.95 43.74) = 99.999% kept HA ASP- 63 - HN ASN 88 22.22 +/- 3.42 0.274% * 0.1132% (0.86 1.0 0.02 0.02) = 0.000% HA ASP- 52 - HN ASN 88 22.19 +/- 2.11 0.228% * 0.1259% (0.96 1.0 0.02 0.02) = 0.000% HA SER 27 - HN ASN 88 24.72 +/- 2.33 0.164% * 0.0363% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 714 (-1.14, 8.34, 118.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 715 (8.50, 8.34, 118.89 ppm): 3 chemical-shift based assignments, quality = 0.989, support = 3.65, residual support = 33.7: HN ASN 12 - HN ASN 88 6.46 +/- 1.78 89.282% * 98.9631% (0.99 3.66 33.72) = 99.937% kept HN GLU- 60 - HN ASN 88 18.13 +/- 2.97 6.979% * 0.5133% (0.94 0.02 0.02) = 0.041% HN LEU 68 - HN ASN 88 23.28 +/- 1.93 3.740% * 0.5236% (0.96 0.02 0.02) = 0.022% Distance limit 3.93 A violated in 13 structures by 2.59 A, kept. Peak 716 (7.62, 8.34, 118.89 ppm): 5 chemical-shift based assignments, quality = 0.983, support = 3.62, residual support = 43.7: T HD21 ASN 88 - HN ASN 88 3.28 +/- 1.06 95.568% * 99.8189% (0.98 10.00 3.62 43.74) = 99.997% kept HN PHE 16 - HN ASN 88 12.55 +/- 2.36 2.907% * 0.0903% (0.89 1.00 0.02 0.02) = 0.003% HN TYR 77 - HN ASN 88 21.53 +/- 1.93 0.628% * 0.0452% (0.44 1.00 0.02 0.02) = 0.000% HN ASP- 75 - HN ASN 88 25.29 +/- 1.84 0.359% * 0.0280% (0.28 1.00 0.02 0.02) = 0.000% HE21 GLN 56 - HN ASN 88 23.30 +/- 3.04 0.538% * 0.0176% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 717 (4.63, 7.63, 118.84 ppm): 7 chemical-shift based assignments, quality = 0.489, support = 4.73, residual support = 48.1: O HA ASP- 15 - HN PHE 16 3.24 +/- 0.27 72.438% * 78.4360% (0.49 10.0 4.65 39.69) = 92.713% kept HA PRO 17 - HN PHE 16 5.01 +/- 0.24 20.864% * 21.3890% (0.47 1.0 5.75 155.84) = 7.282% kept HA ARG+ 47 - HN PHE 16 14.03 +/- 2.86 5.170% * 0.0477% (0.30 1.0 0.02 0.02) = 0.004% HA THR 42 - HN PHE 16 18.26 +/- 2.20 0.519% * 0.0509% (0.32 1.0 0.02 0.02) = 0.000% HA LEU 61 - HN PHE 16 20.03 +/- 3.44 0.645% * 0.0295% (0.18 1.0 0.02 0.02) = 0.000% HA SER 67 - HN PHE 16 22.97 +/- 2.67 0.251% * 0.0295% (0.18 1.0 0.02 0.02) = 0.000% HA TRP 117 - HN PHE 16 56.95 +/-17.26 0.113% * 0.0175% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 718 (2.92, 7.63, 118.84 ppm): 12 chemical-shift based assignments, quality = 0.488, support = 7.04, residual support = 138.4: O HB3 PHE 16 - HN PHE 16 3.02 +/- 0.29 93.932% * 99.3678% (0.49 10.0 7.04 138.40) = 99.997% kept HB2 ASP- 63 - HN PHE 16 23.55 +/- 3.48 0.470% * 0.1000% (0.49 1.0 0.02 0.02) = 0.001% HB2 PHE 51 - HN PHE 16 13.55 +/- 2.44 2.122% * 0.0176% (0.09 1.0 0.02 0.02) = 0.000% HB2 ASP- 30 - HN PHE 16 22.65 +/- 2.33 0.368% * 0.1000% (0.49 1.0 0.02 0.02) = 0.000% HB2 ASP- 54 - HN PHE 16 18.60 +/- 2.68 0.538% * 0.0568% (0.28 1.0 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN PHE 16 21.46 +/- 2.25 0.344% * 0.0870% (0.43 1.0 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN PHE 16 20.98 +/- 2.95 0.505% * 0.0527% (0.26 1.0 0.02 0.02) = 0.000% HB2 ASP- 70 - HN PHE 16 25.92 +/- 2.83 0.214% * 0.1000% (0.49 1.0 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN PHE 16 20.44 +/- 3.19 0.462% * 0.0342% (0.17 1.0 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN PHE 16 21.45 +/- 2.40 0.386% * 0.0342% (0.17 1.0 0.02 0.02) = 0.000% HD3 LYS+ 33 - HN PHE 16 21.49 +/- 2.60 0.376% * 0.0342% (0.17 1.0 0.02 0.02) = 0.000% HB3 TYR 107 - HN PHE 16 34.00 +/- 9.58 0.283% * 0.0155% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 719 (8.44, 7.63, 118.84 ppm): 5 chemical-shift based assignments, quality = 0.337, support = 7.17, residual support = 38.5: T HN ASP- 15 - HN PHE 16 2.38 +/- 0.38 91.583% * 63.7061% (0.34 10.00 7.35 39.69) = 97.051% kept T HN ALA 13 - HN PHE 16 7.08 +/- 0.67 4.899% * 36.1746% (0.30 10.00 1.29 0.02) = 2.948% kept HN GLU- 89 - HN PHE 16 11.59 +/- 2.67 2.916% * 0.0143% (0.08 1.00 0.02 0.02) = 0.001% HN SER 95 - HN PHE 16 19.06 +/- 5.05 0.478% * 0.0525% (0.28 1.00 0.02 0.02) = 0.000% HN LYS+ 69 - HN PHE 16 23.21 +/- 2.28 0.124% * 0.0525% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 720 (5.00, 7.63, 118.84 ppm): 1 chemical-shift based assignment, quality = 0.411, support = 7.57, residual support = 138.4: O HA PHE 16 - HN PHE 16 2.92 +/- 0.02 100.000% *100.0000% (0.41 10.0 7.57 138.40) = 100.000% kept Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 721 (7.63, 7.63, 118.84 ppm): 1 diagonal assignment: HN PHE 16 - HN PHE 16 (0.49) kept Peak 722 (2.48, 7.63, 118.84 ppm): 5 chemical-shift based assignments, quality = 0.482, support = 5.28, residual support = 38.6: QB ASP- 15 - HN PHE 16 3.40 +/- 0.39 80.745% * 86.4813% (0.48 5.41 39.69) = 97.189% kept HB3 ASP- 90 - HN PHE 16 10.97 +/- 4.32 15.387% * 13.1045% (0.44 0.90 0.58) = 2.806% kept HB3 ASP- 54 - HN PHE 16 18.99 +/- 2.54 0.638% * 0.3197% (0.48 0.02 0.02) = 0.003% HB3 ASP- 83 - HN PHE 16 12.75 +/- 2.06 2.624% * 0.0503% (0.08 0.02 0.02) = 0.002% HB3 ASP- 63 - HN PHE 16 23.01 +/- 3.57 0.606% * 0.0441% (0.07 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 723 (3.15, 7.63, 118.84 ppm): 2 chemical-shift based assignments, quality = 0.455, support = 6.34, residual support = 138.4: O HB2 PHE 16 - HN PHE 16 3.68 +/- 0.11 98.848% * 99.9853% (0.45 10.0 6.34 138.40) = 100.000% kept HA VAL 73 - HN PHE 16 17.92 +/- 3.06 1.152% * 0.0147% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 724 (1.13, 7.63, 118.84 ppm): 9 chemical-shift based assignments, quality = 0.441, support = 5.48, residual support = 16.3: QG2 THR 14 - HN PHE 16 3.19 +/- 1.03 74.616% * 92.5593% (0.44 5.52 16.39) = 99.180% kept QG2 THR 10 - HN PHE 16 8.20 +/- 1.10 8.293% * 3.7439% (0.18 0.56 0.02) = 0.446% kept HG3 ARG+ 78 - HN PHE 16 10.58 +/- 2.80 9.796% * 2.5359% (0.48 0.14 0.02) = 0.357% kept HB3 LYS+ 20 - HN PHE 16 12.02 +/- 1.05 2.291% * 0.2713% (0.36 0.02 0.02) = 0.009% HG3 LYS+ 20 - HN PHE 16 12.32 +/- 1.66 2.937% * 0.0654% (0.09 0.02 0.02) = 0.003% HB3 LEU 68 - HN PHE 16 20.07 +/- 2.50 0.499% * 0.3606% (0.48 0.02 0.02) = 0.003% QG2 THR 2 - HN PHE 16 20.18 +/- 1.82 0.464% * 0.3241% (0.43 0.02 0.02) = 0.002% QG2 THR 111 - HN PHE 16 34.86 +/-10.88 0.619% * 0.0654% (0.09 0.02 0.02) = 0.001% HG2 ARG+ 74 - HN PHE 16 20.56 +/- 2.15 0.485% * 0.0739% (0.10 0.02 0.02) = 0.001% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 725 (7.28, 7.63, 118.84 ppm): 4 chemical-shift based assignments, quality = 0.32, support = 8.6, residual support = 137.0: QD PHE 16 - HN PHE 16 2.85 +/- 0.40 85.849% * 90.1536% (0.32 8.68 138.40) = 99.015% kept QE PHE 91 - HN PHE 16 10.19 +/- 3.28 8.897% * 7.4775% (0.44 0.52 0.02) = 0.851% kept HE1 HIS 80 - HN PHE 16 9.79 +/- 2.70 4.840% * 2.1357% (0.47 0.14 0.02) = 0.132% kept HN ASP- 63 - HN PHE 16 22.17 +/- 3.53 0.413% * 0.2331% (0.36 0.02 0.02) = 0.001% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 726 (4.17, 7.63, 118.84 ppm): 9 chemical-shift based assignments, quality = 0.466, support = 3.27, residual support = 16.2: HB THR 14 - HN PHE 16 3.35 +/- 0.65 76.826% * 92.1705% (0.47 3.31 16.39) = 98.765% kept HA GLU- 89 - HN PHE 16 10.64 +/- 3.16 16.857% * 5.1046% (0.48 0.18 0.02) = 1.200% kept HA VAL 84 - HN PHE 16 13.76 +/- 2.70 2.460% * 0.4718% (0.39 0.02 0.02) = 0.016% HA LEU 37 - HN PHE 16 17.80 +/- 2.07 0.732% * 0.5775% (0.48 0.02 0.02) = 0.006% HA THR 85 - HN PHE 16 16.95 +/- 2.63 1.036% * 0.3100% (0.26 0.02 0.02) = 0.004% HA GLU- 98 - HN PHE 16 22.21 +/- 5.56 0.607% * 0.5111% (0.43 0.02 0.02) = 0.004% HA1 GLY 76 - HN PHE 16 15.80 +/- 2.11 1.167% * 0.1638% (0.14 0.02 0.02) = 0.003% HA LYS+ 118 - HN PHE 16 59.24 +/-17.04 0.085% * 0.5439% (0.45 0.02 0.02) = 0.001% HA THR 2 - HN PHE 16 25.97 +/- 1.37 0.229% * 0.1469% (0.12 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.02 A, kept. Peak 727 (4.49, 7.63, 118.84 ppm): 8 chemical-shift based assignments, quality = 0.439, support = 3.17, residual support = 15.5: HA THR 14 - HN PHE 16 3.93 +/- 0.37 54.857% * 70.4964% (0.44 3.33 16.39) = 94.487% kept HA ALA 13 - HN PHE 16 7.48 +/- 0.45 8.124% * 13.2473% (0.39 0.70 0.02) = 2.630% kept HA ASP- 90 - HN PHE 16 11.60 +/- 3.98 5.448% * 13.0923% (0.49 0.56 0.58) = 1.743% kept HB THR 11 - HN PHE 16 7.23 +/- 2.12 23.437% * 1.8715% (0.22 0.18 0.02) = 1.072% kept HA THR 62 - HN PHE 16 22.27 +/- 4.07 2.787% * 0.4684% (0.49 0.02 0.02) = 0.032% HA ASP- 93 - HN PHE 16 16.11 +/- 5.11 3.213% * 0.2866% (0.30 0.02 0.02) = 0.023% HA MET 96 - HN PHE 16 21.00 +/- 6.06 1.130% * 0.3432% (0.36 0.02 0.02) = 0.009% HA ASP- 44 - HN PHE 16 19.27 +/- 2.86 1.003% * 0.1943% (0.20 0.02 0.02) = 0.005% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 729 (-1.14, 7.63, 118.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 730 (4.86, 7.63, 118.84 ppm): 4 chemical-shift based assignments, quality = 0.346, support = 0.02, residual support = 0.02: HA THR 10 - HN PHE 16 7.33 +/- 1.78 57.813% * 14.1873% (0.22 0.02 0.02) = 41.241% kept HA ILE 79 - HN PHE 16 11.87 +/- 1.98 22.321% * 25.3390% (0.39 0.02 0.02) = 28.439% kept HA ASP- 83 - HN PHE 16 13.07 +/- 2.03 13.762% * 30.5392% (0.48 0.02 0.02) = 21.132% kept HA ASP- 54 - HN PHE 16 17.37 +/- 2.56 6.104% * 29.9345% (0.47 0.02 0.02) = 9.188% kept Distance limit 5.50 A violated in 9 structures by 1.50 A, kept. Not enough support, support cutoff is 0.39 Peak unassigned. Peak 731 (1.85, 8.62, 118.62 ppm): 13 chemical-shift based assignments, quality = 0.877, support = 3.13, residual support = 20.3: O HB VAL 82 - HN VAL 82 3.24 +/- 0.57 58.985% * 98.1851% (0.88 10.0 3.13 20.32) = 99.672% kept QG2 THR 10 - HN VAL 82 5.58 +/- 0.83 17.259% * 0.9270% (0.12 1.0 1.34 1.16) = 0.275% kept HB2 LEU 35 - HN VAL 82 9.66 +/- 2.48 5.937% * 0.3577% (0.18 1.0 0.36 0.02) = 0.037% QB LYS+ 32 - HN VAL 82 10.11 +/- 2.06 3.234% * 0.0982% (0.88 1.0 0.02 0.02) = 0.005% QB GLU- 60 - HN VAL 82 9.82 +/- 1.77 3.392% * 0.0444% (0.40 1.0 0.02 0.02) = 0.003% HB2 LEU 50 - HN VAL 82 11.61 +/- 0.75 1.544% * 0.0680% (0.61 1.0 0.02 0.02) = 0.002% HG LEU 35 - HN VAL 82 9.84 +/- 2.64 5.231% * 0.0196% (0.18 1.0 0.02 0.02) = 0.002% HG3 PRO 17 - HN VAL 82 14.14 +/- 1.67 0.912% * 0.0971% (0.87 1.0 0.02 0.02) = 0.002% HG2 LYS+ 32 - HN VAL 82 12.91 +/- 1.44 1.247% * 0.0561% (0.50 1.0 0.02 0.02) = 0.001% HB2 LYS+ 58 - HN VAL 82 16.47 +/- 1.16 0.569% * 0.0719% (0.64 1.0 0.02 0.02) = 0.001% QB GLU- 98 - HN VAL 82 18.05 +/- 4.36 0.764% * 0.0173% (0.16 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN VAL 82 15.46 +/- 1.23 0.686% * 0.0168% (0.15 1.0 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN VAL 82 21.38 +/- 1.00 0.239% * 0.0407% (0.36 1.0 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.03 A, kept. Peak 732 (0.69, 8.62, 118.62 ppm): 7 chemical-shift based assignments, quality = 0.678, support = 3.91, residual support = 20.3: QG1 VAL 82 - HN VAL 82 2.84 +/- 0.56 85.065% * 98.8810% (0.68 3.91 20.32) = 99.966% kept QD1 LEU 57 - HN VAL 82 8.45 +/- 1.21 5.294% * 0.2042% (0.27 0.02 0.02) = 0.013% QD1 ILE 79 - HN VAL 82 8.53 +/- 0.95 5.106% * 0.2042% (0.27 0.02 0.02) = 0.012% QG2 VAL 73 - HN VAL 82 13.55 +/- 3.09 1.368% * 0.2256% (0.30 0.02 0.02) = 0.004% QD1 LEU 31 - HN VAL 82 10.95 +/- 1.12 2.004% * 0.1159% (0.16 0.02 0.02) = 0.003% QG2 VAL 4 - HN VAL 82 17.30 +/- 1.98 0.558% * 0.2042% (0.27 0.02 0.02) = 0.001% QG1 VAL 4 - HN VAL 82 17.07 +/- 1.54 0.605% * 0.1650% (0.22 0.02 0.02) = 0.001% Distance limit 3.37 A violated in 0 structures by 0.05 A, kept. Peak 733 (5.24, 8.62, 118.62 ppm): 3 chemical-shift based assignments, quality = 0.88, support = 2.38, residual support = 9.19: O HA ALA 81 - HN VAL 82 2.23 +/- 0.04 98.597% * 99.8462% (0.88 10.0 2.38 9.19) = 99.999% kept HA LEU 50 - HN VAL 82 10.32 +/- 0.43 1.012% * 0.0732% (0.64 1.0 0.02 0.02) = 0.001% HA TYR 22 - HN VAL 82 15.05 +/- 2.02 0.391% * 0.0807% (0.71 1.0 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 734 (8.61, 8.62, 118.62 ppm): 1 diagonal assignment: HN VAL 82 - HN VAL 82 (0.77) kept Peak 735 (1.07, 8.62, 118.62 ppm): 5 chemical-shift based assignments, quality = 0.855, support = 2.32, residual support = 8.88: QB ALA 81 - HN VAL 82 3.42 +/- 0.22 74.527% * 80.1188% (0.88 2.36 9.19) = 96.238% kept QG2 THR 10 - HN VAL 82 5.58 +/- 0.83 20.560% * 10.4115% (0.20 1.34 1.16) = 3.450% kept HB3 LEU 50 - HN VAL 82 11.56 +/- 0.75 2.090% * 8.8925% (0.50 0.46 0.02) = 0.300% kept QD2 LEU 71 - HN VAL 82 14.18 +/- 1.60 1.255% * 0.3871% (0.50 0.02 0.02) = 0.008% HG3 LYS+ 32 - HN VAL 82 13.12 +/- 1.91 1.568% * 0.1901% (0.25 0.02 0.02) = 0.005% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 737 (9.06, 8.62, 118.62 ppm): 1 chemical-shift based assignment, quality = 0.87, support = 8.17, residual support = 35.8: T HN ARG+ 47 - HN VAL 82 2.04 +/- 0.58 100.000% *100.0000% (0.87 10.00 8.17 35.82) = 100.000% kept Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 738 (4.31, 8.62, 118.62 ppm): 8 chemical-shift based assignments, quality = 0.886, support = 3.74, residual support = 20.3: O HA VAL 82 - HN VAL 82 2.88 +/- 0.05 97.349% * 99.6498% (0.89 10.0 3.74 20.32) = 99.998% kept HA ASP- 55 - HN VAL 82 14.84 +/- 1.12 0.761% * 0.0725% (0.64 1.0 0.02 0.02) = 0.001% HA SER 95 - HN VAL 82 19.41 +/- 3.87 0.551% * 0.0686% (0.61 1.0 0.02 0.02) = 0.000% HB2 SER 27 - HN VAL 82 18.85 +/- 1.50 0.380% * 0.0725% (0.64 1.0 0.02 0.02) = 0.000% HA ASP- 75 - HN VAL 82 18.33 +/- 1.42 0.402% * 0.0486% (0.43 1.0 0.02 0.02) = 0.000% HA LYS+ 109 - HN VAL 82 36.55 +/-11.94 0.182% * 0.0448% (0.40 1.0 0.02 0.02) = 0.000% HA LYS+ 69 - HN VAL 82 20.79 +/- 1.37 0.270% * 0.0154% (0.14 1.0 0.02 0.02) = 0.000% HA THR 111 - HN VAL 82 41.54 +/-13.11 0.106% * 0.0278% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 740 (0.86, 8.62, 118.62 ppm): 12 chemical-shift based assignments, quality = 0.601, support = 1.75, residual support = 5.63: QG2 VAL 84 - HN VAL 82 3.83 +/- 0.60 35.851% * 14.7263% (0.43 1.97 9.41) = 34.404% kept QG1 VAL 84 - HN VAL 82 5.56 +/- 0.80 14.217% * 24.2201% (0.71 1.97 9.41) = 22.439% kept QG2 VAL 39 - HN VAL 82 7.42 +/- 3.69 16.593% * 17.8690% (0.64 1.61 0.81) = 19.322% kept QD1 ILE 9 - HN VAL 82 7.48 +/- 2.20 10.008% * 21.1763% (0.77 1.59 0.58) = 13.810% kept QG2 ILE 9 - HN VAL 82 7.48 +/- 1.45 8.713% * 13.2767% (0.68 1.13 0.58) = 7.538% kept QG2 ILE 79 - HN VAL 82 6.65 +/- 0.77 6.722% * 4.5358% (0.40 0.66 0.02) = 1.987% kept QD1 LEU 50 - HN VAL 82 10.60 +/- 1.19 1.890% * 3.2426% (0.74 0.25 0.02) = 0.399% kept QD2 LEU 37 - HN VAL 82 9.88 +/- 1.85 3.233% * 0.3059% (0.89 0.02 0.02) = 0.064% QD1 LEU 7 - HN VAL 82 11.11 +/- 1.23 1.471% * 0.1860% (0.54 0.02 0.02) = 0.018% QD1 LEU 68 - HN VAL 82 14.13 +/- 1.57 0.771% * 0.3059% (0.89 0.02 0.02) = 0.015% HG LEU 71 - HN VAL 82 16.60 +/- 1.14 0.432% * 0.0946% (0.27 0.02 0.02) = 0.003% QG1 VAL 114 - HN VAL 82 41.02 +/-12.19 0.099% * 0.0607% (0.18 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 741 (2.01, 8.62, 118.62 ppm): 14 chemical-shift based assignments, quality = 0.876, support = 2.55, residual support = 12.2: HG3 MET 46 - HN VAL 82 4.18 +/- 0.60 53.771% * 57.3980% (0.89 2.67 13.57) = 89.324% kept HB ILE 9 - HN VAL 82 9.35 +/- 1.66 9.660% * 33.6007% (0.84 1.65 0.58) = 9.394% kept HB ILE 79 - HN VAL 82 9.05 +/- 0.50 5.910% * 6.2204% (0.54 0.48 0.02) = 1.064% kept QB MET 18 - HN VAL 82 8.86 +/- 1.88 11.849% * 0.1931% (0.40 0.02 0.02) = 0.066% HB3 LYS+ 34 - HN VAL 82 12.28 +/- 2.06 3.534% * 0.4297% (0.89 0.02 0.02) = 0.044% HG3 GLU- 60 - HN VAL 82 11.22 +/- 2.20 3.570% * 0.3975% (0.82 0.02 0.02) = 0.041% QB LYS+ 99 - HN VAL 82 18.32 +/- 4.75 2.488% * 0.2612% (0.54 0.02 0.02) = 0.019% HB2 GLU- 19 - HN VAL 82 15.64 +/- 2.40 1.520% * 0.3127% (0.64 0.02 0.02) = 0.014% QG MET 96 - HN VAL 82 17.69 +/- 3.65 3.696% * 0.1074% (0.22 0.02 0.02) = 0.011% QG MET 102 - HN VAL 82 22.00 +/- 6.22 1.003% * 0.3735% (0.77 0.02 0.02) = 0.011% HB3 MET 26 - HN VAL 82 19.87 +/- 2.64 0.628% * 0.2612% (0.54 0.02 0.02) = 0.005% HG2 PRO 17 - HN VAL 82 14.54 +/- 1.69 1.601% * 0.0852% (0.18 0.02 0.02) = 0.004% HB VAL 97 - HN VAL 82 20.66 +/- 3.72 0.669% * 0.1329% (0.27 0.02 0.02) = 0.003% HB VAL 114 - HN VAL 82 48.61 +/-14.65 0.103% * 0.2266% (0.47 0.02 0.02) = 0.001% Distance limit 4.79 A violated in 0 structures by 0.01 A, kept. Peak 742 (5.10, 8.62, 118.62 ppm): 2 chemical-shift based assignments, quality = 0.594, support = 2.91, residual support = 12.8: HA MET 46 - HN VAL 82 3.42 +/- 0.52 69.230% * 88.4713% (0.61 3.04 13.57) = 94.525% kept HA THR 11 - HN VAL 82 5.24 +/- 1.08 30.770% * 11.5287% (0.33 0.72 0.02) = 5.475% kept Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 743 (1.58, 8.62, 118.62 ppm): 11 chemical-shift based assignments, quality = 0.818, support = 2.6, residual support = 25.7: HG2 ARG+ 47 - HN VAL 82 5.17 +/- 1.08 37.351% * 56.8371% (0.89 3.08 35.82) = 70.559% kept QG2 THR 10 - HN VAL 82 5.58 +/- 0.83 32.923% * 19.4452% (0.69 1.34 1.16) = 21.277% kept HB3 GLN 49 - HN VAL 82 8.09 +/- 1.25 11.184% * 21.5080% (0.57 1.80 2.39) = 7.995% kept HG3 LYS+ 34 - HN VAL 82 12.29 +/- 3.32 6.358% * 0.3319% (0.80 0.02 0.02) = 0.070% HB2 LEU 57 - HN VAL 82 12.02 +/- 0.84 2.916% * 0.3628% (0.87 0.02 0.02) = 0.035% HB3 LEU 37 - HN VAL 82 11.57 +/- 2.25 4.761% * 0.1262% (0.30 0.02 0.02) = 0.020% QD LYS+ 58 - HN VAL 82 14.93 +/- 1.07 1.575% * 0.3668% (0.88 0.02 0.02) = 0.019% HB3 LYS+ 58 - HN VAL 82 15.46 +/- 1.23 1.378% * 0.2893% (0.69 0.02 0.02) = 0.013% QD LYS+ 66 - HN VAL 82 19.70 +/- 0.86 0.656% * 0.2245% (0.54 0.02 0.02) = 0.005% QB ARG+ 115 - HN VAL 82 46.17 +/-13.67 0.267% * 0.3693% (0.89 0.02 0.02) = 0.003% QD LYS+ 69 - HN VAL 82 19.98 +/- 0.78 0.630% * 0.1389% (0.33 0.02 0.02) = 0.003% Distance limit 5.09 A violated in 0 structures by 0.01 A, kept. Peak 744 (1.32, 8.62, 118.62 ppm): 10 chemical-shift based assignments, quality = 0.615, support = 1.74, residual support = 3.23: QG2 THR 10 - HN VAL 82 5.58 +/- 0.83 36.542% * 51.9658% (0.77 1.34 1.16) = 66.717% kept HG12 ILE 48 - HN VAL 82 7.09 +/- 1.32 22.510% * 36.0505% (0.25 2.91 8.62) = 28.511% kept HB3 LEU 35 - HN VAL 82 9.14 +/- 2.57 14.693% * 8.1731% (0.64 0.25 0.02) = 4.219% kept HG2 LYS+ 20 - HN VAL 82 9.84 +/- 2.60 10.776% * 0.8878% (0.89 0.02 0.02) = 0.336% kept HB2 LYS+ 20 - HN VAL 82 10.91 +/- 2.26 6.900% * 0.3035% (0.30 0.02 0.02) = 0.074% HG3 LYS+ 58 - HN VAL 82 15.58 +/- 0.80 1.881% * 0.8722% (0.87 0.02 0.02) = 0.058% HB3 LYS+ 21 - HN VAL 82 16.12 +/- 2.72 1.957% * 0.5756% (0.57 0.02 0.02) = 0.040% QG LYS+ 92 - HN VAL 82 14.18 +/- 1.66 2.694% * 0.2219% (0.22 0.02 0.02) = 0.021% HB3 LEU 28 - HN VAL 82 16.31 +/- 1.78 1.758% * 0.3035% (0.30 0.02 0.02) = 0.019% QG LYS+ 120 - HN VAL 82 59.48 +/-15.17 0.288% * 0.6461% (0.64 0.02 0.02) = 0.007% Distance limit 5.22 A violated in 1 structures by 0.22 A, kept. Peak 745 (8.75, 8.62, 118.62 ppm): 2 chemical-shift based assignments, quality = 0.47, support = 0.02, residual support = 0.02: HN LYS+ 32 - HN VAL 82 12.58 +/- 1.22 50.765% * 59.6015% (0.54 0.02 0.02) = 60.336% kept HN LYS+ 20 - HN VAL 82 12.66 +/- 2.31 49.235% * 40.3985% (0.36 0.02 0.02) = 39.664% kept Distance limit 4.60 A violated in 20 structures by 6.17 A, eliminated. Peak unassigned. Peak 746 (2.41, 8.28, 118.51 ppm): 2 chemical-shift based assignments, quality = 0.456, support = 3.68, residual support = 29.0: O HB3 ASP- 55 - HN ASP- 55 3.35 +/- 0.14 99.340% * 99.8622% (0.46 10.0 3.68 29.02) = 99.999% kept HG3 MET 26 - HN ASP- 55 18.90 +/- 2.06 0.660% * 0.1378% (0.63 1.0 0.02 0.02) = 0.001% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 747 (4.33, 8.28, 118.51 ppm): 9 chemical-shift based assignments, quality = 0.663, support = 4.22, residual support = 29.0: O HA ASP- 55 - HN ASP- 55 2.40 +/- 0.25 96.621% * 99.3128% (0.66 10.0 4.22 29.02) = 99.997% kept HA ASP- 75 - HN ASP- 55 11.54 +/- 1.18 0.956% * 0.1229% (0.82 1.0 0.02 0.02) = 0.001% HA LYS+ 69 - HN ASP- 55 12.99 +/- 1.89 0.758% * 0.1200% (0.80 1.0 0.02 0.02) = 0.001% HA SER 95 - HN ASP- 55 23.63 +/- 7.00 0.324% * 0.1041% (0.69 1.0 0.02 0.02) = 0.000% HA LYS+ 66 - HN ASP- 55 18.02 +/- 1.75 0.268% * 0.1127% (0.75 1.0 0.02 0.02) = 0.000% HA ASN 29 - HN ASP- 55 18.91 +/- 1.35 0.221% * 0.1041% (0.69 1.0 0.02 0.02) = 0.000% HA VAL 82 - HN ASP- 55 17.83 +/- 1.07 0.259% * 0.0443% (0.30 1.0 0.02 0.02) = 0.000% HA ALA 65 - HN ASP- 55 20.17 +/- 2.41 0.209% * 0.0534% (0.36 1.0 0.02 0.02) = 0.000% HB2 SER 67 - HN ASP- 55 15.75 +/- 1.23 0.383% * 0.0257% (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 748 (8.08, 8.28, 118.51 ppm): 9 chemical-shift based assignments, quality = 0.867, support = 8.05, residual support = 29.8: T HN ASP- 54 - HN ASP- 55 1.78 +/- 0.28 98.527% * 98.7841% (0.87 10.00 8.05 29.84) = 99.996% kept T HN LEU 71 - HN ASP- 55 12.54 +/- 1.70 0.406% * 0.6390% (0.56 10.00 0.02 0.02) = 0.003% T HN PHE 91 - HN ASP- 55 19.75 +/- 3.78 0.125% * 0.3707% (0.33 10.00 0.02 0.02) = 0.000% HN THR 106 - HN ASP- 55 33.80 +/-10.99 0.512% * 0.0406% (0.36 1.00 0.02 0.02) = 0.000% HN ASP- 30 - HN ASP- 55 18.36 +/- 1.21 0.113% * 0.0825% (0.72 1.00 0.02 0.02) = 0.000% HN LEU 35 - HN ASP- 55 16.86 +/- 1.04 0.144% * 0.0305% (0.27 1.00 0.02 0.02) = 0.000% HN THR 2 - HN ASP- 55 20.14 +/- 2.67 0.133% * 0.0195% (0.17 1.00 0.02 0.02) = 0.000% HN VAL 114 - HN ASP- 55 52.18 +/-15.34 0.025% * 0.0195% (0.17 1.00 0.02 0.02) = 0.000% HN LYS+ 119 - HN ASP- 55 63.92 +/-18.16 0.015% * 0.0134% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 749 (8.28, 8.28, 118.51 ppm): 1 diagonal assignment: HN ASP- 55 - HN ASP- 55 (0.84) kept Peak 750 (4.84, 8.28, 118.51 ppm): 5 chemical-shift based assignments, quality = 0.389, support = 3.92, residual support = 29.8: O HA ASP- 54 - HN ASP- 55 3.24 +/- 0.18 92.239% * 99.4091% (0.39 10.0 3.92 29.84) = 99.986% kept HA ILE 79 - HN ASP- 55 9.21 +/- 1.26 4.792% * 0.1434% (0.56 1.0 0.02 0.02) = 0.007% HA THR 10 - HN ASP- 55 12.94 +/- 2.16 1.940% * 0.2097% (0.82 1.0 0.02 0.02) = 0.004% HA ASN 12 - HN ASP- 55 17.23 +/- 1.71 0.677% * 0.1989% (0.78 1.0 0.02 0.02) = 0.001% HA ASP- 83 - HN ASP- 55 21.10 +/- 0.98 0.352% * 0.0388% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 751 (3.77, 8.28, 118.51 ppm): 3 chemical-shift based assignments, quality = 0.778, support = 3.08, residual support = 17.5: HA2 GLY 53 - HN ASP- 55 4.72 +/- 0.38 97.875% * 99.6936% (0.78 3.08 17.48) = 99.997% kept HA2 GLY 108 - HN ASP- 55 38.59 +/-12.76 1.306% * 0.1264% (0.15 0.02 0.02) = 0.002% HA2 GLY 40 - HN ASP- 55 23.98 +/- 1.57 0.819% * 0.1800% (0.22 0.02 0.02) = 0.002% Distance limit 5.02 A violated in 0 structures by 0.01 A, kept. Peak 752 (4.00, 8.28, 118.51 ppm): 3 chemical-shift based assignments, quality = 0.865, support = 3.08, residual support = 17.5: HA1 GLY 53 - HN ASP- 55 3.96 +/- 0.38 98.755% * 98.9781% (0.87 3.08 17.48) = 99.993% kept HA VAL 97 - HN ASP- 55 25.02 +/- 6.28 0.969% * 0.6313% (0.85 0.02 0.02) = 0.006% HA VAL 114 - HN ASP- 55 52.45 +/-15.99 0.276% * 0.3906% (0.53 0.02 0.02) = 0.001% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 753 (2.94, 8.28, 118.51 ppm): 12 chemical-shift based assignments, quality = 0.465, support = 3.82, residual support = 26.5: O HB2 ASP- 55 - HN ASP- 55 3.64 +/- 0.32 52.009% * 77.7340% (0.42 10.0 3.93 29.02) = 85.663% kept HB2 PHE 51 - HN ASP- 55 4.73 +/- 1.01 31.738% * 21.2590% (0.72 1.0 3.19 11.55) = 14.296% kept HE3 LYS+ 58 - HN ASP- 55 7.77 +/- 1.68 8.994% * 0.1565% (0.85 1.0 0.02 0.02) = 0.030% HD3 ARG+ 74 - HN ASP- 55 10.96 +/- 1.69 2.777% * 0.0316% (0.17 1.0 0.02 0.02) = 0.002% HB3 PHE 16 - HN ASP- 55 16.89 +/- 2.87 0.820% * 0.0840% (0.46 1.0 0.02 0.02) = 0.001% HB2 ASP- 70 - HN ASP- 55 14.97 +/- 2.08 0.981% * 0.0657% (0.36 1.0 0.02 0.02) = 0.001% HG2 MET 26 - HN ASP- 55 17.86 +/- 2.13 0.569% * 0.0969% (0.53 1.0 0.02 0.02) = 0.001% HB2 ASP- 63 - HN ASP- 55 16.30 +/- 1.89 0.752% * 0.0657% (0.36 1.0 0.02 0.02) = 0.001% HB3 TYR 107 - HN ASP- 55 36.48 +/-11.87 0.369% * 0.1279% (0.69 1.0 0.02 0.02) = 0.001% HE2 LYS+ 33 - HN ASP- 55 21.61 +/- 1.40 0.276% * 0.1565% (0.85 1.0 0.02 0.02) = 0.001% HD3 LYS+ 33 - HN ASP- 55 22.29 +/- 1.88 0.271% * 0.1565% (0.85 1.0 0.02 0.02) = 0.001% HB2 ASP- 30 - HN ASP- 55 18.57 +/- 1.35 0.445% * 0.0657% (0.36 1.0 0.02 0.02) = 0.001% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 754 (7.82, 8.28, 118.51 ppm): 2 chemical-shift based assignments, quality = 0.752, support = 4.58, residual support = 17.5: T HN GLY 53 - HN ASP- 55 3.82 +/- 0.62 99.003% * 99.9772% (0.75 10.00 4.58 17.48) = 100.000% kept HN VAL 97 - HN ASP- 55 23.97 +/- 6.30 0.997% * 0.0228% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 755 (1.55, 8.45, 118.33 ppm): 10 chemical-shift based assignments, quality = 0.921, support = 6.09, residual support = 50.7: O HB3 LYS+ 69 - HN LYS+ 69 2.93 +/- 0.31 51.581% * 75.8380% (0.93 10.0 6.08 50.76) = 82.642% kept QD LYS+ 69 - HN LYS+ 69 3.39 +/- 0.65 37.664% * 21.5790% (0.86 1.0 6.21 50.76) = 17.170% kept HB3 LYS+ 58 - HN LYS+ 69 7.80 +/- 2.12 3.771% * 2.2959% (0.61 1.0 0.93 0.02) = 0.183% kept HG LEU 61 - HN LYS+ 69 13.84 +/- 3.26 1.023% * 0.0695% (0.86 1.0 0.02 0.02) = 0.002% QD LYS+ 58 - HN LYS+ 69 7.97 +/- 2.01 4.221% * 0.0159% (0.20 1.0 0.02 0.02) = 0.001% QG2 THR 10 - HN LYS+ 69 13.27 +/- 1.05 0.536% * 0.0684% (0.84 1.0 0.02 0.02) = 0.001% HD3 LYS+ 20 - HN LYS+ 69 15.64 +/- 1.72 0.362% * 0.0695% (0.86 1.0 0.02 0.02) = 0.001% HG3 LYS+ 34 - HN LYS+ 69 13.04 +/- 1.70 0.637% * 0.0273% (0.34 1.0 0.02 0.02) = 0.000% HG2 ARG+ 47 - HN LYS+ 69 19.18 +/- 1.35 0.175% * 0.0140% (0.17 1.0 0.02 0.02) = 0.000% QD LYS+ 118 - HN LYS+ 69 57.62 +/-17.64 0.030% * 0.0223% (0.27 1.0 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 756 (1.89, 8.45, 118.33 ppm): 10 chemical-shift based assignments, quality = 0.282, support = 6.2, residual support = 49.8: O HB2 LYS+ 69 - HN LYS+ 69 2.21 +/- 0.19 92.826% * 66.4646% (0.27 10.0 6.24 50.76) = 97.515% kept HB2 LYS+ 66 - HN LYS+ 69 6.22 +/- 0.68 4.844% * 32.3965% (0.56 1.0 4.79 11.73) = 2.480% kept HB3 LYS+ 33 - HN LYS+ 69 13.51 +/- 1.12 0.451% * 0.1914% (0.79 1.0 0.02 0.02) = 0.001% QB GLU- 60 - HN LYS+ 69 12.47 +/- 0.92 0.589% * 0.0596% (0.25 1.0 0.02 0.02) = 0.001% HB3 GLN 56 - HN LYS+ 69 13.46 +/- 2.10 0.553% * 0.0596% (0.25 1.0 0.02 0.02) = 0.001% HB VAL 39 - HN LYS+ 69 19.02 +/- 2.02 0.184% * 0.1736% (0.72 1.0 0.02 0.02) = 0.001% QB GLU- 101 - HN LYS+ 69 26.68 +/- 7.86 0.128% * 0.2207% (0.91 1.0 0.02 0.02) = 0.000% QB GLU- 89 - HN LYS+ 69 22.55 +/- 2.71 0.112% * 0.1914% (0.79 1.0 0.02 0.02) = 0.000% QB GLU- 98 - HN LYS+ 69 25.27 +/- 6.44 0.151% * 0.1353% (0.56 1.0 0.02 0.02) = 0.000% QB GLU- 94 - HN LYS+ 69 24.90 +/- 6.39 0.160% * 0.1072% (0.44 1.0 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 757 (8.45, 8.45, 118.33 ppm): 1 diagonal assignment: HN LYS+ 69 - HN LYS+ 69 (0.99) kept Peak 758 (4.34, 8.45, 118.33 ppm): 9 chemical-shift based assignments, quality = 0.921, support = 5.82, residual support = 48.8: O HA LYS+ 69 - HN LYS+ 69 2.75 +/- 0.04 55.288% * 77.1544% (0.95 10.0 5.93 50.76) = 91.411% kept HB2 SER 67 - HN LYS+ 69 3.50 +/- 0.71 33.881% * 10.3605% (0.52 1.0 4.93 29.65) = 7.522% kept HA LYS+ 66 - HN LYS+ 69 6.81 +/- 0.60 4.056% * 12.2157% (0.98 1.0 3.08 11.73) = 1.062% kept HA ASN 29 - HN LYS+ 69 11.33 +/- 0.80 0.830% * 0.0799% (0.99 1.0 0.02 0.02) = 0.001% HA ASP- 75 - HN LYS+ 69 9.66 +/- 0.73 1.351% * 0.0485% (0.60 1.0 0.02 0.02) = 0.001% HA ALA 65 - HN LYS+ 69 10.65 +/- 0.38 0.963% * 0.0640% (0.79 1.0 0.02 0.02) = 0.001% HA VAL 4 - HN LYS+ 69 7.33 +/- 0.69 3.144% * 0.0140% (0.17 1.0 0.02 0.02) = 0.001% HA ASP- 55 - HN LYS+ 69 14.84 +/- 1.37 0.387% * 0.0300% (0.37 1.0 0.02 0.02) = 0.000% HA SER 95 - HN LYS+ 69 28.17 +/- 6.78 0.101% * 0.0329% (0.41 1.0 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 759 (6.43, 8.45, 118.33 ppm): 1 chemical-shift based assignment, quality = 0.886, support = 6.41, residual support = 24.3: QE TYR 5 - HN LYS+ 69 3.12 +/- 0.46 100.000% *100.0000% (0.89 6.41 24.32) = 100.000% kept Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 760 (1.41, 8.45, 118.33 ppm): 8 chemical-shift based assignments, quality = 0.901, support = 3.97, residual support = 11.6: HG3 LYS+ 66 - HN LYS+ 69 5.04 +/- 0.68 43.313% * 45.6139% (0.91 3.84 11.73) = 59.767% kept HG2 LYS+ 66 - HN LYS+ 69 6.08 +/- 0.70 26.156% * 49.4670% (0.89 4.29 11.73) = 39.141% kept QB ALA 65 - HN LYS+ 69 8.85 +/- 0.50 7.818% * 4.0995% (0.95 0.33 0.02) = 0.970% kept HG2 LYS+ 58 - HN LYS+ 69 9.37 +/- 2.00 9.308% * 0.2061% (0.79 0.02 0.02) = 0.058% HB2 ARG+ 74 - HN LYS+ 69 8.45 +/- 0.86 10.208% * 0.1354% (0.52 0.02 0.02) = 0.042% QG2 THR 10 - HN LYS+ 69 13.27 +/- 1.05 2.471% * 0.2561% (0.98 0.02 0.02) = 0.019% QB ALA 13 - HN LYS+ 69 21.37 +/- 1.68 0.604% * 0.1768% (0.68 0.02 0.02) = 0.003% QG LYS+ 119 - HN LYS+ 69 60.51 +/-17.60 0.121% * 0.0451% (0.17 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.51 A, kept. Peak 761 (3.59, 8.45, 118.33 ppm): 4 chemical-shift based assignments, quality = 0.775, support = 6.86, residual support = 20.8: HA ALA 24 - HN LYS+ 69 3.99 +/- 0.76 31.486% * 82.5788% (0.95 8.00 21.05) = 69.306% kept HA2 GLY 25 - HN LYS+ 69 2.59 +/- 1.10 67.254% * 17.1198% (0.37 4.27 20.30) = 30.690% kept HA LYS+ 32 - HN LYS+ 69 11.65 +/- 1.31 1.100% * 0.1041% (0.48 0.02 0.02) = 0.003% HD3 PRO 17 - HN LYS+ 69 21.59 +/- 2.49 0.160% * 0.1973% (0.91 0.02 0.02) = 0.001% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 762 (1.13, 8.45, 118.33 ppm): 9 chemical-shift based assignments, quality = 0.953, support = 6.99, residual support = 45.4: HB3 LEU 68 - HN LYS+ 69 3.56 +/- 0.59 60.619% * 98.7242% (0.95 7.00 45.41) = 99.874% kept QG2 THR 2 - HN LYS+ 69 6.89 +/- 2.22 23.781% * 0.2537% (0.86 0.02 0.02) = 0.101% kept HG2 ARG+ 74 - HN LYS+ 69 8.64 +/- 1.57 9.733% * 0.0579% (0.20 0.02 0.02) = 0.009% HG3 ARG+ 78 - HN LYS+ 69 14.66 +/- 1.56 1.246% * 0.2822% (0.95 0.02 0.02) = 0.006% HB3 LYS+ 20 - HN LYS+ 69 14.44 +/- 1.23 1.142% * 0.2124% (0.72 0.02 0.02) = 0.004% QG2 THR 10 - HN LYS+ 69 13.27 +/- 1.05 1.318% * 0.1049% (0.35 0.02 0.02) = 0.002% QG2 THR 14 - HN LYS+ 69 19.25 +/- 2.16 0.521% * 0.2623% (0.89 0.02 0.02) = 0.002% HG3 LYS+ 20 - HN LYS+ 69 14.89 +/- 1.78 1.135% * 0.0512% (0.17 0.02 0.02) = 0.001% QG2 THR 111 - HN LYS+ 69 37.54 +/-13.54 0.505% * 0.0512% (0.17 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 763 (0.62, 8.45, 118.33 ppm): 3 chemical-shift based assignments, quality = 0.988, support = 3.37, residual support = 21.0: QB ALA 24 - HN LYS+ 69 4.59 +/- 0.72 83.749% * 99.7263% (0.99 3.37 21.05) = 99.969% kept QD1 LEU 35 - HN LYS+ 69 9.88 +/- 1.39 12.255% * 0.1825% (0.30 0.02 0.02) = 0.027% QD1 ILE 48 - HN LYS+ 69 13.39 +/- 1.09 3.996% * 0.0912% (0.15 0.02 0.02) = 0.004% Distance limit 3.90 A violated in 2 structures by 0.78 A, kept. Peak 765 (0.86, 8.45, 118.33 ppm): 12 chemical-shift based assignments, quality = 0.914, support = 6.87, residual support = 40.2: QD1 LEU 68 - HN LYS+ 69 3.12 +/- 1.04 57.827% * 63.9785% (0.93 7.35 45.41) = 87.868% kept QD1 LEU 50 - HN LYS+ 69 6.20 +/- 0.95 14.906% * 26.4720% (0.93 3.04 0.67) = 9.371% kept HG LEU 71 - HN LYS+ 69 5.87 +/- 0.52 13.352% * 8.5839% (0.20 4.71 9.68) = 2.722% kept QD1 LEU 7 - HN LYS+ 69 7.69 +/- 0.86 6.299% * 0.1406% (0.76 0.02 0.02) = 0.021% QG2 ILE 79 - HN LYS+ 69 10.62 +/- 1.62 2.976% * 0.0568% (0.30 0.02 0.02) = 0.004% QD1 ILE 9 - HN LYS+ 69 14.53 +/- 1.84 1.157% * 0.1336% (0.72 0.02 0.02) = 0.004% QD2 LEU 37 - HN LYS+ 69 15.56 +/- 1.60 0.807% * 0.1803% (0.97 0.02 0.02) = 0.003% QG2 ILE 9 - HN LYS+ 69 14.49 +/- 1.69 1.057% * 0.1116% (0.60 0.02 0.02) = 0.003% QG2 VAL 39 - HN LYS+ 69 16.98 +/- 1.88 0.562% * 0.1042% (0.56 0.02 0.02) = 0.001% QG1 VAL 84 - HN LYS+ 69 19.45 +/- 1.11 0.367% * 0.1190% (0.64 0.02 0.02) = 0.001% QG2 VAL 84 - HN LYS+ 69 18.16 +/- 0.84 0.438% * 0.0628% (0.34 0.02 0.02) = 0.001% QG1 VAL 114 - HN LYS+ 69 44.50 +/-14.61 0.253% * 0.0568% (0.30 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 766 (2.19, 8.45, 118.33 ppm): 14 chemical-shift based assignments, quality = 0.919, support = 7.71, residual support = 44.1: HG LEU 68 - HN LYS+ 69 4.15 +/- 0.84 33.236% * 48.2180% (0.95 8.64 45.41) = 49.423% kept HB2 LEU 68 - HN LYS+ 69 3.58 +/- 0.64 41.718% * 36.9613% (0.89 7.12 45.41) = 47.554% kept HB2 MET 26 - HN LYS+ 69 6.37 +/- 0.64 7.664% * 11.0694% (0.95 1.98 0.89) = 2.616% kept HG2 PRO 23 - HN LYS+ 69 8.14 +/- 0.69 3.984% * 2.9681% (0.30 1.66 0.02) = 0.365% kept HG3 GLU- 3 - HN LYS+ 69 9.53 +/- 1.83 5.229% * 0.1147% (0.98 0.02 0.02) = 0.018% HG2 GLU- 3 - HN LYS+ 69 9.14 +/- 1.50 4.376% * 0.1147% (0.98 0.02 0.02) = 0.015% HG3 GLU- 19 - HN LYS+ 69 17.48 +/- 3.00 1.106% * 0.1038% (0.89 0.02 0.02) = 0.004% HG3 GLU- 36 - HN LYS+ 69 17.30 +/- 1.22 0.351% * 0.0840% (0.72 0.02 0.02) = 0.001% QG GLU- 89 - HN LYS+ 69 21.95 +/- 2.36 0.209% * 0.1117% (0.95 0.02 0.02) = 0.001% QG GLU- 101 - HN LYS+ 69 26.78 +/- 7.99 0.244% * 0.0927% (0.79 0.02 0.02) = 0.001% QG GLU- 98 - HN LYS+ 69 25.75 +/- 6.97 0.238% * 0.0840% (0.72 0.02 0.02) = 0.001% HB2 GLU- 36 - HN LYS+ 69 17.26 +/- 1.50 0.372% * 0.0395% (0.34 0.02 0.02) = 0.000% HB ILE 48 - HN LYS+ 69 14.08 +/- 0.90 0.679% * 0.0203% (0.17 0.02 0.02) = 0.000% HG2 GLN 49 - HN LYS+ 69 15.30 +/- 1.14 0.595% * 0.0179% (0.15 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.04 A, kept. Peak 767 (3.88, 8.45, 118.33 ppm): 10 chemical-shift based assignments, quality = 0.971, support = 7.12, residual support = 43.2: O HA LEU 68 - HN LYS+ 69 3.58 +/- 0.04 58.051% * 80.0406% (0.97 10.0 7.50 45.41) = 86.263% kept HB3 SER 67 - HN LYS+ 69 4.18 +/- 0.38 37.938% * 19.4981% (0.99 1.0 4.78 29.65) = 13.733% kept HA1 GLY 108 - HN LYS+ 69 39.09 +/-14.34 0.823% * 0.0809% (0.98 1.0 0.02 0.02) = 0.001% QB SER 95 - HN LYS+ 69 24.41 +/- 6.24 0.588% * 0.0682% (0.83 1.0 0.02 0.02) = 0.001% HA LYS+ 33 - HN LYS+ 69 14.65 +/- 1.04 0.901% * 0.0430% (0.52 1.0 0.02 0.02) = 0.001% HA VAL 39 - HN LYS+ 69 19.98 +/- 1.71 0.380% * 0.0732% (0.89 1.0 0.02 0.02) = 0.001% HB THR 41 - HN LYS+ 69 21.56 +/- 2.82 0.346% * 0.0682% (0.83 1.0 0.02 0.02) = 0.000% HA VAL 38 - HN LYS+ 69 18.42 +/- 1.17 0.450% * 0.0366% (0.44 1.0 0.02 0.02) = 0.000% HB3 SER 45 - HN LYS+ 69 24.57 +/- 1.35 0.188% * 0.0800% (0.97 1.0 0.02 0.02) = 0.000% HD2 PRO 17 - HN LYS+ 69 21.67 +/- 2.56 0.337% * 0.0111% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 768 (2.90, 8.45, 118.33 ppm): 8 chemical-shift based assignments, quality = 0.679, support = 4.94, residual support = 54.8: HB2 ASP- 70 - HN LYS+ 69 5.15 +/- 0.34 51.477% * 97.0875% (0.68 4.96 55.08) = 99.549% kept HD3 ARG+ 74 - HN LYS+ 69 8.14 +/- 2.18 23.098% * 0.5259% (0.91 0.02 0.02) = 0.242% kept HB2 ASP- 30 - HN LYS+ 69 8.66 +/- 1.11 12.942% * 0.3913% (0.68 0.02 0.02) = 0.101% kept HB2 ASP- 63 - HN LYS+ 69 11.04 +/- 1.65 6.204% * 0.3913% (0.68 0.02 0.02) = 0.048% HE3 LYS+ 33 - HN LYS+ 69 14.76 +/- 1.65 2.621% * 0.5584% (0.97 0.02 0.02) = 0.029% HB2 ASP- 54 - HN LYS+ 69 15.71 +/- 1.58 2.053% * 0.5646% (0.98 0.02 0.02) = 0.023% HB3 PHE 16 - HN LYS+ 69 24.21 +/- 2.87 0.679% * 0.3225% (0.56 0.02 0.02) = 0.004% HB3 TYR 100 - HN LYS+ 69 28.38 +/- 8.16 0.926% * 0.1584% (0.27 0.02 0.02) = 0.003% Distance limit 5.08 A violated in 0 structures by 0.08 A, kept. Peak 769 (4.08, 8.45, 118.33 ppm): 5 chemical-shift based assignments, quality = 0.935, support = 3.43, residual support = 20.3: HA1 GLY 25 - HN LYS+ 69 2.69 +/- 0.89 99.136% * 98.3832% (0.93 3.43 20.30) = 99.997% kept HA THR 106 - HN LYS+ 69 35.59 +/-12.36 0.251% * 0.4860% (0.79 0.02 0.02) = 0.001% HB2 SER 45 - HN LYS+ 69 24.71 +/- 1.10 0.220% * 0.4169% (0.68 0.02 0.02) = 0.001% HB THR 106 - HN LYS+ 69 35.49 +/-12.37 0.315% * 0.2278% (0.37 0.02 0.02) = 0.001% HA LYS+ 120 - HN LYS+ 69 68.81 +/-20.15 0.078% * 0.4860% (0.79 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 770 (4.34, 7.99, 118.10 ppm): 9 chemical-shift based assignments, quality = 0.405, support = 3.28, residual support = 12.6: O HA ALA 65 - HN ALA 65 2.76 +/- 0.14 72.131% * 73.4333% (0.40 10.0 3.27 12.06) = 94.831% kept HA LYS+ 66 - HN ALA 65 5.01 +/- 0.46 14.403% * 12.1472% (0.40 1.0 3.31 20.45) = 3.132% kept HA ASN 29 - HN ALA 65 6.10 +/- 0.56 7.995% * 14.1961% (0.42 1.0 3.70 26.38) = 2.032% kept HB2 SER 67 - HN ALA 65 8.33 +/- 0.71 3.071% * 0.0546% (0.30 1.0 0.02 0.02) = 0.003% HA LYS+ 69 - HN ALA 65 11.96 +/- 0.68 0.969% * 0.0690% (0.38 1.0 0.02 0.02) = 0.001% HA VAL 4 - HN ALA 65 15.11 +/- 0.95 0.484% * 0.0221% (0.12 1.0 0.02 0.02) = 0.000% HA ASP- 75 - HN ALA 65 18.16 +/- 1.11 0.273% * 0.0357% (0.20 1.0 0.02 0.02) = 0.000% HA SER 95 - HN ALA 65 26.90 +/- 8.16 0.409% * 0.0221% (0.12 1.0 0.02 0.02) = 0.000% HA ASP- 55 - HN ALA 65 18.68 +/- 1.91 0.265% * 0.0198% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 771 (7.38, 7.99, 118.10 ppm): 3 chemical-shift based assignments, quality = 0.414, support = 5.65, residual support = 20.5: HN LYS+ 66 - HN ALA 65 2.56 +/- 0.58 99.634% * 99.8237% (0.41 5.65 20.45) = 100.000% kept HD22 ASN 12 - HN ALA 65 22.82 +/- 2.66 0.197% * 0.0832% (0.10 0.02 0.02) = 0.000% QE PHE 16 - HN ALA 65 23.31 +/- 3.00 0.169% * 0.0931% (0.11 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 772 (3.85, 7.99, 118.10 ppm): 10 chemical-shift based assignments, quality = 0.393, support = 5.12, residual support = 31.8: O HA1 GLY 64 - HN ALA 65 3.36 +/- 0.27 82.665% * 99.5365% (0.39 10.0 5.12 31.81) = 99.993% kept HD2 PRO 17 - HN ALA 65 25.39 +/- 4.44 1.335% * 0.1110% (0.44 1.0 0.02 0.02) = 0.002% HB3 SER 67 - HN ALA 65 7.66 +/- 0.61 8.135% * 0.0150% (0.06 1.0 0.02 0.02) = 0.001% HA LEU 31 - HN ALA 65 10.65 +/- 0.89 3.181% * 0.0277% (0.11 1.0 0.02 0.02) = 0.001% QB SER 95 - HN ALA 65 23.36 +/- 7.61 1.881% * 0.0417% (0.16 1.0 0.02 0.02) = 0.001% QB SER 103 - HN ALA 65 26.82 +/- 7.63 0.476% * 0.1100% (0.43 1.0 0.02 0.02) = 0.001% HA VAL 39 - HN ALA 65 18.49 +/- 3.50 0.862% * 0.0343% (0.14 1.0 0.02 0.02) = 0.000% HB THR 41 - HN ALA 65 19.19 +/- 3.07 0.694% * 0.0417% (0.16 1.0 0.02 0.02) = 0.000% QB SER 113 - HN ALA 65 44.01 +/-14.84 0.260% * 0.0628% (0.25 1.0 0.02 0.02) = 0.000% HA1 GLY 108 - HN ALA 65 38.09 +/-12.87 0.510% * 0.0194% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 773 (7.99, 7.99, 118.10 ppm): 1 diagonal assignment: HN ALA 65 - HN ALA 65 (0.43) kept Peak 774 (1.40, 7.99, 118.10 ppm): 9 chemical-shift based assignments, quality = 0.391, support = 3.66, residual support = 12.1: O QB ALA 65 - HN ALA 65 2.21 +/- 0.20 82.651% * 85.0326% (0.39 10.0 3.67 12.06) = 99.184% kept HG3 LYS+ 66 - HN ALA 65 7.17 +/- 0.63 3.251% * 6.7575% (0.23 1.0 2.71 20.45) = 0.310% kept HG2 LYS+ 66 - HN ALA 65 7.24 +/- 0.69 3.177% * 6.2403% (0.21 1.0 2.70 20.45) = 0.280% kept HG LEU 28 - HN ALA 65 5.31 +/- 0.92 9.525% * 1.6765% (0.06 1.0 2.61 4.27) = 0.225% kept QG2 THR 10 - HN ALA 65 14.96 +/- 1.73 0.349% * 0.0937% (0.43 1.0 0.02 0.02) = 0.000% HG2 LYS+ 58 - HN ALA 65 12.26 +/- 2.15 0.666% * 0.0356% (0.16 1.0 0.02 0.02) = 0.000% HB2 ARG+ 74 - HN ALA 65 16.50 +/- 1.30 0.240% * 0.0875% (0.40 1.0 0.02 0.02) = 0.000% QB ALA 13 - HN ALA 65 21.64 +/- 2.27 0.120% * 0.0264% (0.12 1.0 0.02 0.02) = 0.000% QG LYS+ 119 - HN ALA 65 59.94 +/-16.68 0.022% * 0.0499% (0.23 1.0 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 775 (3.53, 7.99, 118.10 ppm): 1 chemical-shift based assignment, quality = 0.438, support = 4.88, residual support = 31.8: O HA2 GLY 64 - HN ALA 65 3.17 +/- 0.38 100.000% *100.0000% (0.44 10.0 4.88 31.81) = 100.000% kept Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 776 (4.71, 7.99, 118.10 ppm): 4 chemical-shift based assignments, quality = 0.362, support = 5.44, residual support = 13.3: HA ASP- 63 - HN ALA 65 4.14 +/- 0.80 66.358% * 86.0994% (0.38 5.64 14.29) = 93.173% kept HA SER 27 - HN ALA 65 6.09 +/- 0.96 31.442% * 13.2920% (0.12 2.72 0.20) = 6.815% kept HA ASP- 52 - HN ALA 65 15.08 +/- 1.69 1.902% * 0.3397% (0.42 0.02 0.02) = 0.011% HA ASN 88 - HN ALA 65 25.88 +/- 3.07 0.298% * 0.2690% (0.33 0.02 0.02) = 0.001% Distance limit 4.46 A violated in 0 structures by 0.02 A, kept. Peak 777 (1.55, 7.99, 118.10 ppm): 9 chemical-shift based assignments, quality = 0.35, support = 0.02, residual support = 0.02: QD LYS+ 69 - HN ALA 65 8.68 +/- 0.70 24.705% * 13.6528% (0.35 0.02 0.02) = 28.641% kept HG LEU 61 - HN ALA 65 9.76 +/- 1.68 19.280% * 15.7394% (0.40 0.02 0.02) = 25.768% kept HB3 LYS+ 58 - HN ALA 65 10.23 +/- 2.21 19.020% * 10.3415% (0.27 0.02 0.02) = 16.703% kept HB3 LYS+ 69 - HN ALA 65 12.02 +/- 0.76 9.412% * 16.7126% (0.43 0.02 0.02) = 13.357% kept QG2 THR 10 - HN ALA 65 14.96 +/- 1.73 5.462% * 14.6271% (0.38 0.02 0.02) = 6.785% kept HD3 LYS+ 20 - HN ALA 65 19.31 +/- 1.85 2.441% * 15.7394% (0.40 0.02 0.02) = 3.262% kept QD LYS+ 58 - HN ALA 65 11.24 +/- 2.30 13.865% * 2.6308% (0.07 0.02 0.02) = 3.097% kept HG3 LYS+ 34 - HN ALA 65 14.53 +/- 1.16 5.300% * 4.7406% (0.12 0.02 0.02) = 2.134% kept QD LYS+ 118 - HN ALA 65 57.03 +/-16.82 0.514% * 5.8160% (0.15 0.02 0.02) = 0.254% kept Distance limit 4.74 A violated in 17 structures by 2.43 A, eliminated. Peak unassigned. Peak 778 (2.93, 7.99, 118.10 ppm): 14 chemical-shift based assignments, quality = 0.3, support = 4.58, residual support = 13.0: HB2 ASP- 63 - HN ALA 65 3.92 +/- 1.24 49.509% * 66.8483% (0.30 4.89 14.29) = 90.812% kept HB2 ASP- 70 - HN ALA 65 7.89 +/- 0.98 11.765% * 24.4225% (0.30 1.79 0.12) = 7.884% kept HB2 ASP- 30 - HN ALA 65 9.12 +/- 0.78 6.215% * 6.4882% (0.30 0.47 0.18) = 1.106% kept HE3 LYS+ 58 - HN ALA 65 12.23 +/- 3.38 10.335% * 0.3189% (0.35 0.02 0.02) = 0.090% HE2 LYS+ 33 - HN ALA 65 12.33 +/- 2.16 3.635% * 0.3189% (0.35 0.02 0.02) = 0.032% HG2 MET 26 - HN ALA 65 10.31 +/- 1.24 6.825% * 0.1359% (0.15 0.02 0.02) = 0.025% HD3 LYS+ 33 - HN ALA 65 13.33 +/- 2.19 2.624% * 0.3189% (0.35 0.02 0.02) = 0.023% HE3 LYS+ 33 - HN ALA 65 12.06 +/- 2.69 5.163% * 0.0615% (0.07 0.02 0.02) = 0.009% HB2 PHE 51 - HN ALA 65 16.10 +/- 1.40 1.132% * 0.2255% (0.25 0.02 0.02) = 0.007% HD3 ARG+ 74 - HN ALA 65 17.20 +/- 2.32 0.917% * 0.1637% (0.18 0.02 0.02) = 0.004% HB3 PHE 16 - HN ALA 65 27.33 +/- 4.49 0.266% * 0.3189% (0.35 0.02 0.02) = 0.002% HB2 ASP- 55 - HN ALA 65 20.26 +/- 2.07 0.597% * 0.0993% (0.11 0.02 0.02) = 0.002% HB2 ASP- 54 - HN ALA 65 20.26 +/- 2.98 0.786% * 0.0698% (0.08 0.02 0.02) = 0.002% HB3 TYR 107 - HN ALA 65 36.21 +/-12.10 0.233% * 0.2096% (0.23 0.02 0.02) = 0.001% Distance limit 5.26 A violated in 0 structures by 0.02 A, kept. Peak 779 (8.18, 7.99, 118.10 ppm): 10 chemical-shift based assignments, quality = 0.38, support = 5.66, residual support = 31.8: T HN GLY 64 - HN ALA 65 2.60 +/- 0.59 93.518% * 98.3627% (0.38 10.00 5.67 31.81) = 99.992% kept HN LEU 31 - HN ALA 65 8.20 +/- 0.63 4.599% * 0.0947% (0.37 1.00 0.02 0.02) = 0.005% T HN GLY 86 - HN ALA 65 24.21 +/- 1.70 0.171% * 0.9836% (0.38 10.00 0.02 0.02) = 0.002% HN GLY 108 - HN ALA 65 37.64 +/-12.28 0.328% * 0.1124% (0.43 1.00 0.02 0.02) = 0.000% HN LYS+ 99 - HN ALA 65 26.63 +/- 7.81 0.281% * 0.1124% (0.43 1.00 0.02 0.02) = 0.000% HN MET 96 - HN ALA 65 26.68 +/- 7.78 0.260% * 0.1134% (0.44 1.00 0.02 0.02) = 0.000% HN GLY 87 - HN ALA 65 24.55 +/- 2.38 0.174% * 0.1017% (0.39 1.00 0.02 0.02) = 0.000% HN TYR 107 - HN ALA 65 35.74 +/-11.51 0.312% * 0.0552% (0.21 1.00 0.02 0.02) = 0.000% HN SER 113 - HN ALA 65 48.64 +/-16.13 0.232% * 0.0387% (0.15 1.00 0.02 0.02) = 0.000% HN ALA 116 - HN ALA 65 56.76 +/-17.96 0.125% * 0.0252% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 780 (2.08, 8.06, 118.07 ppm): 6 chemical-shift based assignments, quality = 0.576, support = 1.78, residual support = 17.6: HB VAL 38 - HN LEU 35 5.10 +/- 0.89 39.050% * 35.8213% (0.49 2.05 29.77) = 45.646% kept HB2 LEU 31 - HN LEU 35 5.56 +/- 0.99 30.048% * 34.5379% (0.49 1.98 9.96) = 33.866% kept HB VAL 43 - HN LEU 35 7.44 +/- 1.82 22.072% * 28.2532% (0.92 0.85 3.09) = 20.350% kept HB2 LEU 28 - HN LEU 35 9.18 +/- 0.92 6.226% * 0.4924% (0.69 0.02 0.28) = 0.100% kept HG3 GLN 56 - HN LEU 35 17.56 +/- 2.31 1.372% * 0.5739% (0.80 0.02 0.02) = 0.026% HB2 GLN 56 - HN LEU 35 17.06 +/- 1.90 1.232% * 0.3213% (0.45 0.02 0.02) = 0.013% Distance limit 4.08 A violated in 0 structures by 0.19 A, kept. Peak 781 (7.75, 8.06, 118.07 ppm): 2 chemical-shift based assignments, quality = 0.604, support = 11.4, residual support = 88.1: T HN LYS+ 34 - HN LEU 35 2.41 +/- 0.24 55.031% * 81.6578% (0.69 10.00 11.51 88.57) = 84.491% kept T HN GLU- 36 - HN LEU 35 2.59 +/- 0.24 44.969% * 18.3422% (0.15 10.00 11.11 85.81) = 15.509% kept Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 782 (1.82, 8.06, 118.07 ppm): 9 chemical-shift based assignments, quality = 0.989, support = 8.8, residual support = 208.0: O HB2 LEU 35 - HN LEU 35 2.55 +/- 0.57 47.465% * 60.8301% (1.00 10.0 9.02 212.55) = 79.932% kept HG LEU 35 - HN LEU 35 3.60 +/- 0.74 24.420% * 25.7815% (1.00 1.0 8.48 212.55) = 17.429% kept HG2 LYS+ 32 - HN LEU 35 5.45 +/- 0.48 6.473% * 10.2735% (0.76 1.0 4.42 41.41) = 1.841% kept QB LYS+ 32 - HN LEU 35 4.65 +/- 0.47 11.350% * 2.2212% (0.15 1.0 4.73 41.41) = 0.698% kept QG2 THR 10 - HN LEU 35 8.09 +/- 2.58 4.395% * 0.7712% (0.18 1.0 1.42 0.71) = 0.094% HB3 MET 46 - HN LEU 35 8.55 +/- 1.28 2.140% * 0.0575% (0.95 1.0 0.02 0.02) = 0.003% HB2 LEU 50 - HN LEU 35 8.14 +/- 1.15 2.157% * 0.0394% (0.65 1.0 0.02 0.54) = 0.002% HB3 LYS+ 58 - HN LEU 35 12.21 +/- 2.07 1.000% * 0.0162% (0.27 1.0 0.02 0.02) = 0.000% HB VAL 82 - HN LEU 35 12.48 +/- 1.47 0.600% * 0.0094% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 783 (0.71, 8.06, 118.07 ppm): 8 chemical-shift based assignments, quality = 0.31, support = 8.74, residual support = 192.9: QD2 LEU 35 - HN LEU 35 3.11 +/- 1.00 46.055% * 57.5338% (0.25 9.57 212.55) = 90.738% kept QD1 ILE 79 - HN LEU 35 7.17 +/- 2.05 10.686% * 16.2264% (0.92 0.73 0.02) = 5.938% kept QD1 LEU 57 - HN LEU 35 10.03 +/- 2.05 6.671% * 10.0589% (0.92 0.45 0.02) = 2.298% kept QG1 VAL 4 - HN LEU 35 10.79 +/- 1.49 1.879% * 7.9666% (0.97 0.34 0.02) = 0.513% kept QG2 VAL 4 - HN LEU 35 11.51 +/- 1.09 1.369% * 7.4515% (0.92 0.33 0.02) = 0.349% kept QG2 ILE 48 - HN LEU 35 4.45 +/- 1.80 27.721% * 0.0955% (0.20 0.02 0.02) = 0.091% QG2 VAL 73 - HN LEU 35 9.54 +/- 2.50 4.244% * 0.4326% (0.90 0.02 0.02) = 0.063% QG1 VAL 82 - HN LEU 35 11.01 +/- 1.20 1.376% * 0.2348% (0.49 0.02 0.02) = 0.011% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 784 (3.61, 8.06, 118.07 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 8.72, residual support = 41.4: HA LYS+ 32 - HN LEU 35 3.29 +/- 0.55 95.835% * 99.7036% (1.00 8.72 41.41) = 99.994% kept HA ALA 24 - HN LEU 35 12.04 +/- 1.11 3.042% * 0.1390% (0.61 0.02 0.02) = 0.004% HD3 PRO 17 - HN LEU 35 17.66 +/- 2.74 1.123% * 0.1574% (0.69 0.02 0.02) = 0.002% Distance limit 4.27 A violated in 0 structures by 0.01 A, kept. Peak 785 (4.12, 8.06, 118.07 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 9.71, residual support = 88.6: O HA LYS+ 34 - HN LEU 35 3.51 +/- 0.08 95.006% * 99.7789% (1.00 10.0 9.71 88.57) = 99.998% kept HA1 GLY 72 - HN LEU 35 12.77 +/- 2.14 3.147% * 0.0374% (0.38 1.0 0.02 0.02) = 0.001% HA LYS+ 119 - HN LEU 35 63.48 +/-18.53 0.286% * 0.0866% (0.87 1.0 0.02 0.02) = 0.000% HA THR 106 - HN LEU 35 31.89 +/-10.98 0.509% * 0.0374% (0.38 1.0 0.02 0.02) = 0.000% HA ARG+ 115 - HN LEU 35 52.73 +/-17.32 0.818% * 0.0222% (0.22 1.0 0.02 0.02) = 0.000% HA LYS+ 120 - HN LEU 35 66.16 +/-18.75 0.234% * 0.0374% (0.38 1.0 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 786 (0.58, 8.06, 118.07 ppm): 2 chemical-shift based assignments, quality = 0.486, support = 8.65, residual support = 212.4: QD1 LEU 35 - HN LEU 35 3.63 +/- 0.55 86.520% * 99.6212% (0.49 8.65 212.55) = 99.941% kept QD2 LEU 68 - HN LEU 35 7.68 +/- 1.85 13.480% * 0.3788% (0.80 0.02 0.02) = 0.059% Distance limit 4.15 A violated in 0 structures by 0.02 A, kept. Peak 787 (4.27, 8.06, 118.07 ppm): 8 chemical-shift based assignments, quality = 0.998, support = 8.65, residual support = 212.5: O HA LEU 35 - HN LEU 35 2.82 +/- 0.07 85.032% * 99.6483% (1.00 10.0 8.65 212.55) = 99.992% kept HB THR 62 - HN LEU 35 10.33 +/- 2.29 3.151% * 0.0979% (0.98 1.0 0.02 0.02) = 0.004% HB2 SER 27 - HN LEU 35 10.35 +/- 1.72 8.167% * 0.0278% (0.28 1.0 0.02 0.02) = 0.003% HA LEU 71 - HN LEU 35 13.02 +/- 1.85 1.337% * 0.0565% (0.57 1.0 0.02 0.02) = 0.001% HA MET 26 - HN LEU 35 12.36 +/- 2.01 1.522% * 0.0222% (0.22 1.0 0.02 0.02) = 0.000% HA THR 111 - HN LEU 35 42.42 +/-14.86 0.151% * 0.0725% (0.73 1.0 0.02 0.02) = 0.000% HA GLU- 94 - HN LEU 35 21.74 +/- 6.22 0.465% * 0.0222% (0.22 1.0 0.02 0.02) = 0.000% HA LYS+ 109 - HN LEU 35 37.57 +/-13.53 0.175% * 0.0525% (0.53 1.0 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 788 (8.05, 8.06, 118.07 ppm): 1 diagonal assignment: HN LEU 35 - HN LEU 35 (0.92) kept Peak 789 (3.88, 8.06, 118.07 ppm): 10 chemical-shift based assignments, quality = 0.886, support = 5.79, residual support = 12.9: HA LYS+ 33 - HN LEU 35 4.11 +/- 0.47 53.727% * 72.5211% (0.90 6.09 12.13) = 93.933% kept HA VAL 38 - HN LEU 35 7.32 +/- 0.70 11.283% * 14.7876% (0.84 1.33 29.77) = 4.022% kept HA VAL 39 - HN LEU 35 8.65 +/- 0.55 6.473% * 7.0200% (0.53 1.01 23.35) = 1.096% kept HB THR 41 - HN LEU 35 9.36 +/- 2.06 7.912% * 4.5970% (0.45 0.77 2.33) = 0.877% kept HA LEU 68 - HN LEU 35 10.92 +/- 1.32 3.740% * 0.2381% (0.90 0.02 0.02) = 0.021% HB3 SER 27 - HN LEU 35 9.55 +/- 1.67 10.120% * 0.0738% (0.28 0.02 0.02) = 0.018% HB3 SER 67 - HN LEU 35 11.84 +/- 2.06 3.280% * 0.2126% (0.80 0.02 0.02) = 0.017% HB3 SER 45 - HN LEU 35 13.19 +/- 1.25 1.911% * 0.2381% (0.90 0.02 0.02) = 0.011% QB SER 95 - HN LEU 35 19.43 +/- 5.64 1.069% * 0.1190% (0.45 0.02 0.02) = 0.003% HA1 GLY 108 - HN LEU 35 35.36 +/-12.99 0.484% * 0.1928% (0.73 0.02 0.02) = 0.002% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 790 (0.34, 8.06, 118.07 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 4.82, residual support = 9.96: QD2 LEU 31 - HN LEU 35 3.85 +/- 1.00 97.463% * 99.9054% (0.87 4.82 9.96) = 99.998% kept HB3 ARG+ 74 - HN LEU 35 15.45 +/- 1.54 2.537% * 0.0946% (0.20 0.02 0.02) = 0.002% Distance limit 5.12 A violated in 0 structures by 0.07 A, kept. Peak 791 (0.86, 8.49, 117.89 ppm): 12 chemical-shift based assignments, quality = 0.89, support = 6.08, residual support = 140.9: QD1 LEU 68 - HN LEU 68 2.16 +/- 0.88 63.599% * 57.0460% (0.94 6.33 157.33) = 87.389% kept QD1 LEU 50 - HN LEU 68 4.68 +/- 0.96 10.983% * 26.6675% (0.78 3.53 22.07) = 7.055% kept HG LEU 71 - HN LEU 68 4.44 +/- 0.46 15.077% * 15.2208% (0.29 5.46 33.86) = 5.528% kept QD1 LEU 7 - HN LEU 68 6.67 +/- 1.18 5.122% * 0.1096% (0.57 0.02 0.02) = 0.014% QG2 ILE 79 - HN LEU 68 8.87 +/- 1.77 2.177% * 0.0810% (0.42 0.02 0.02) = 0.004% QG2 ILE 9 - HN LEU 68 13.07 +/- 1.65 0.843% * 0.1381% (0.72 0.02 0.02) = 0.003% QD2 LEU 37 - HN LEU 68 13.51 +/- 1.59 0.549% * 0.1804% (0.94 0.02 0.02) = 0.002% QD1 ILE 9 - HN LEU 68 13.01 +/- 1.65 0.599% * 0.1568% (0.81 0.02 0.02) = 0.002% QG2 VAL 39 - HN LEU 68 14.90 +/- 1.88 0.349% * 0.1313% (0.68 0.02 0.02) = 0.001% QG1 VAL 84 - HN LEU 68 17.35 +/- 1.06 0.224% * 0.1447% (0.75 0.02 0.02) = 0.001% QG2 VAL 84 - HN LEU 68 16.09 +/- 0.90 0.290% * 0.0880% (0.46 0.02 0.02) = 0.001% QG1 VAL 114 - HN LEU 68 43.72 +/-14.28 0.189% * 0.0358% (0.19 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 792 (2.19, 8.49, 117.89 ppm): 14 chemical-shift based assignments, quality = 0.861, support = 6.54, residual support = 153.1: O HB2 LEU 68 - HN LEU 68 3.16 +/- 0.26 34.970% * 64.0013% (0.84 10.0 6.64 157.33) = 68.398% kept HG LEU 68 - HN LEU 68 2.99 +/- 0.67 39.930% * 23.0432% (0.91 1.0 6.69 157.33) = 28.119% kept HB2 MET 26 - HN LEU 68 5.38 +/- 0.91 9.383% * 11.3507% (0.91 1.0 3.30 39.84) = 3.255% kept HG2 PRO 23 - HN LEU 68 6.45 +/- 1.27 6.183% * 1.1218% (0.29 1.0 1.02 0.76) = 0.212% kept HG3 GLU- 19 - HN LEU 68 16.35 +/- 3.22 3.908% * 0.0640% (0.84 1.0 0.02 0.02) = 0.008% HG3 GLU- 3 - HN LEU 68 10.47 +/- 1.83 1.571% * 0.0707% (0.93 1.0 0.02 0.02) = 0.003% HG2 GLU- 3 - HN LEU 68 10.18 +/- 1.50 1.539% * 0.0707% (0.93 1.0 0.02 0.02) = 0.003% HG3 GLU- 36 - HN LEU 68 14.53 +/- 1.33 0.383% * 0.0518% (0.68 1.0 0.02 0.02) = 0.001% HB2 GLU- 36 - HN LEU 68 14.50 +/- 1.43 0.420% * 0.0243% (0.32 1.0 0.02 0.02) = 0.000% QG GLU- 89 - HN LEU 68 19.95 +/- 2.17 0.146% * 0.0689% (0.91 1.0 0.02 0.02) = 0.000% HB ILE 48 - HN LEU 68 11.53 +/- 0.91 0.765% * 0.0125% (0.16 1.0 0.02 0.02) = 0.000% QG GLU- 101 - HN LEU 68 25.58 +/- 7.33 0.142% * 0.0571% (0.75 1.0 0.02 0.02) = 0.000% QG GLU- 98 - HN LEU 68 24.38 +/- 6.51 0.142% * 0.0518% (0.68 1.0 0.02 0.02) = 0.000% HG2 GLN 49 - HN LEU 68 13.18 +/- 0.93 0.519% * 0.0110% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 793 (3.88, 8.49, 117.89 ppm): 9 chemical-shift based assignments, quality = 0.931, support = 6.14, residual support = 145.6: O HA LEU 68 - HN LEU 68 2.65 +/- 0.07 71.773% * 77.7637% (0.93 10.0 6.20 157.33) = 90.885% kept HB3 SER 67 - HN LEU 68 3.83 +/- 0.36 25.664% * 21.8053% (0.94 1.0 5.57 29.12) = 9.112% kept HA LYS+ 33 - HN LEU 68 11.91 +/- 1.03 0.851% * 0.0444% (0.53 1.0 0.02 0.02) = 0.001% QB SER 95 - HN LEU 68 22.95 +/- 6.11 0.397% * 0.0628% (0.75 1.0 0.02 0.02) = 0.000% HA1 GLY 108 - HN LEU 68 38.02 +/-13.68 0.302% * 0.0769% (0.92 1.0 0.02 0.02) = 0.000% HA VAL 39 - HN LEU 68 17.56 +/- 1.74 0.280% * 0.0681% (0.81 1.0 0.02 0.02) = 0.000% HB THR 41 - HN LEU 68 18.90 +/- 2.89 0.263% * 0.0628% (0.75 1.0 0.02 0.02) = 0.000% HA VAL 38 - HN LEU 68 16.06 +/- 1.20 0.337% * 0.0382% (0.46 1.0 0.02 0.02) = 0.000% HB3 SER 45 - HN LEU 68 21.85 +/- 1.37 0.133% * 0.0778% (0.93 1.0 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 794 (4.67, 8.49, 117.89 ppm): 6 chemical-shift based assignments, quality = 0.607, support = 5.08, residual support = 28.9: O HA SER 67 - HN LEU 68 2.64 +/- 0.24 82.347% * 95.2975% (0.61 10.0 5.12 29.12) = 99.167% kept HA SER 27 - HN LEU 68 5.19 +/- 0.97 14.982% * 4.3854% (0.61 1.0 0.92 3.44) = 0.830% kept HA LEU 61 - HN LEU 68 11.21 +/- 1.96 1.457% * 0.0953% (0.61 1.0 0.02 0.02) = 0.002% HA MET 18 - HN LEU 68 17.43 +/- 2.73 0.641% * 0.1321% (0.84 1.0 0.02 0.02) = 0.001% HA ARG+ 47 - HN LEU 68 15.71 +/- 0.72 0.448% * 0.0606% (0.39 1.0 0.02 0.02) = 0.000% HA ASN 88 - HN LEU 68 24.42 +/- 2.28 0.125% * 0.0292% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 795 (4.36, 8.49, 117.89 ppm): 8 chemical-shift based assignments, quality = 0.892, support = 4.67, residual support = 28.8: HB2 SER 67 - HN LEU 68 2.82 +/- 0.54 67.663% * 53.7936% (0.94 4.81 29.12) = 91.118% kept HA LYS+ 69 - HN LEU 68 5.46 +/- 0.14 11.701% * 16.3697% (0.35 3.90 45.41) = 4.795% kept HA LYS+ 66 - HN LEU 68 6.70 +/- 0.34 6.789% * 16.8819% (0.42 3.37 3.03) = 2.869% kept HA VAL 4 - HN LEU 68 7.34 +/- 0.79 4.805% * 5.4656% (0.72 0.64 0.02) = 0.657% kept HA LYS+ 58 - HN LEU 68 9.52 +/- 2.24 3.271% * 3.9348% (0.39 0.86 2.26) = 0.322% kept HA ALA 65 - HN LEU 68 9.77 +/- 0.77 2.720% * 3.3744% (0.84 0.34 0.02) = 0.230% kept HA ASN 29 - HN LEU 68 8.96 +/- 0.84 2.785% * 0.1177% (0.49 0.02 0.02) = 0.008% HA ARG+ 110 - HN LEU 68 41.90 +/-14.92 0.267% * 0.0622% (0.26 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 796 (0.61, 8.49, 117.89 ppm): 3 chemical-shift based assignments, quality = 0.438, support = 6.85, residual support = 149.8: QD2 LEU 68 - HN LEU 68 2.48 +/- 0.90 77.272% * 74.1622% (0.42 7.22 157.33) = 93.541% kept QB ALA 24 - HN LEU 68 5.64 +/- 0.50 15.424% * 25.4876% (0.68 1.53 40.27) = 6.417% kept QD1 LEU 35 - HN LEU 68 7.81 +/- 1.48 7.303% * 0.3502% (0.72 0.02 0.02) = 0.042% Distance limit 3.85 A violated in 0 structures by 0.01 A, kept. Peak 797 (1.14, 8.49, 117.89 ppm): 9 chemical-shift based assignments, quality = 0.814, support = 6.7, residual support = 157.3: O HB3 LEU 68 - HN LEU 68 3.17 +/- 0.42 79.278% * 99.5372% (0.81 10.0 6.70 157.33) = 99.984% kept QG2 THR 2 - HN LEU 68 8.09 +/- 1.78 7.456% * 0.0833% (0.68 1.0 0.02 0.02) = 0.008% HG2 ARG+ 74 - HN LEU 68 9.91 +/- 1.41 5.393% * 0.0354% (0.29 1.0 0.02 0.02) = 0.002% HG3 ARG+ 78 - HN LEU 68 13.43 +/- 1.73 1.591% * 0.0995% (0.81 1.0 0.02 0.02) = 0.002% HB3 LYS+ 20 - HN LEU 68 12.57 +/- 1.48 1.592% * 0.0650% (0.53 1.0 0.02 0.02) = 0.001% QG2 THR 10 - HN LEU 68 11.64 +/- 1.33 2.052% * 0.0423% (0.35 1.0 0.02 0.02) = 0.001% QG2 THR 14 - HN LEU 68 17.59 +/- 2.30 0.611% * 0.0877% (0.72 1.0 0.02 0.02) = 0.001% HB3 LEU 57 - HN LEU 68 12.68 +/- 1.48 1.595% * 0.0177% (0.14 1.0 0.02 0.02) = 0.000% QG2 THR 111 - HN LEU 68 36.66 +/-13.18 0.431% * 0.0319% (0.26 1.0 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 798 (8.49, 8.49, 117.89 ppm): 1 diagonal assignment: HN LEU 68 - HN LEU 68 (0.89) kept Peak 799 (7.41, 8.49, 117.89 ppm): 4 chemical-shift based assignments, quality = 0.849, support = 6.64, residual support = 38.9: HN MET 26 - HN LEU 68 4.04 +/- 0.58 78.774% * 90.0595% (0.87 6.71 39.84) = 97.505% kept HN LYS+ 66 - HN LEU 68 6.86 +/- 0.49 18.830% * 9.6226% (0.16 3.78 3.03) = 2.490% kept HE21 GLN 49 - HN LEU 68 14.37 +/- 1.52 2.265% * 0.1416% (0.46 0.02 0.02) = 0.004% HZ2 TRP 117 - HN LEU 68 61.59 +/-19.57 0.131% * 0.1764% (0.57 0.02 0.02) = 0.000% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 800 (4.08, 8.49, 117.89 ppm): 6 chemical-shift based assignments, quality = 0.92, support = 4.77, residual support = 25.8: HA1 GLY 25 - HN LEU 68 4.36 +/- 1.08 95.332% * 98.7554% (0.92 4.77 25.81) = 99.988% kept HB2 SER 45 - HN LEU 68 22.03 +/- 1.07 1.008% * 0.3995% (0.89 0.02 0.02) = 0.004% HB THR 106 - HN LEU 68 34.48 +/-11.44 1.055% * 0.2901% (0.64 0.02 0.02) = 0.003% HA1 GLY 40 - HN LEU 68 19.29 +/- 1.57 1.605% * 0.1440% (0.32 0.02 0.02) = 0.002% HA THR 106 - HN LEU 68 34.53 +/-11.57 0.869% * 0.2055% (0.46 0.02 0.02) = 0.002% HA LYS+ 120 - HN LEU 68 68.16 +/-19.39 0.131% * 0.2055% (0.46 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.11 A, kept. Peak 801 (3.59, 8.49, 117.89 ppm): 4 chemical-shift based assignments, quality = 0.689, support = 4.44, residual support = 34.5: HA ALA 24 - HN LEU 68 4.58 +/- 0.70 42.169% * 63.8891% (0.87 4.19 40.27) = 60.201% kept HA2 GLY 25 - HN LEU 68 4.02 +/- 1.53 49.874% * 35.6888% (0.42 4.82 25.81) = 39.773% kept HA LYS+ 32 - HN LEU 68 8.97 +/- 1.31 7.308% * 0.1357% (0.39 0.02 0.20) = 0.022% HD3 PRO 17 - HN LEU 68 20.22 +/- 2.72 0.649% * 0.2864% (0.81 0.02 0.02) = 0.004% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 803 (7.80, 7.34, 117.87 ppm): 3 chemical-shift based assignments, quality = 0.746, support = 10.5, residual support = 84.2: T HN LEU 37 - HN VAL 38 2.80 +/- 0.15 71.554% * 80.0748% (0.80 10.00 10.77 90.33) = 91.629% kept T HN GLU- 36 - HN VAL 38 3.95 +/- 0.39 26.328% * 19.8783% (0.20 10.00 7.98 16.61) = 8.369% kept HN SER 45 - HN VAL 38 9.85 +/- 1.02 2.118% * 0.0470% (0.47 1.00 0.02 0.02) = 0.002% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 804 (3.89, 7.34, 117.87 ppm): 12 chemical-shift based assignments, quality = 0.877, support = 7.14, residual support = 59.4: O HA VAL 38 - HN VAL 38 2.85 +/- 0.04 70.294% * 92.9679% (0.89 10.0 7.16 59.39) = 98.694% kept HA VAL 39 - HN VAL 38 5.04 +/- 0.16 12.937% * 6.6181% (0.22 1.0 5.70 61.58) = 1.293% kept HA LYS+ 33 - HN VAL 38 6.82 +/- 0.83 5.813% * 0.0930% (0.89 1.0 0.02 0.02) = 0.008% HB THR 41 - HN VAL 38 7.21 +/- 0.72 4.767% * 0.0184% (0.18 1.0 0.02 0.38) = 0.001% HB3 SER 27 - HN VAL 38 13.43 +/- 1.78 1.193% * 0.0528% (0.50 1.0 0.02 0.02) = 0.001% HB3 SER 45 - HN VAL 38 11.91 +/- 1.33 1.092% * 0.0565% (0.54 1.0 0.02 0.02) = 0.001% HA LEU 68 - HN VAL 38 14.92 +/- 1.25 0.523% * 0.0565% (0.54 1.0 0.02 0.02) = 0.000% HD3 PRO 23 - HN VAL 38 11.02 +/- 1.75 1.539% * 0.0163% (0.16 1.0 0.02 0.02) = 0.000% HB3 SER 67 - HN VAL 38 15.98 +/- 2.20 0.498% * 0.0454% (0.43 1.0 0.02 0.02) = 0.000% HA1 GLY 108 - HN VAL 38 35.47 +/-13.47 0.446% * 0.0383% (0.36 1.0 0.02 0.02) = 0.000% QB SER 95 - HN VAL 38 19.40 +/- 6.20 0.556% * 0.0184% (0.18 1.0 0.02 0.02) = 0.000% HA2 GLY 76 - HN VAL 38 17.80 +/- 2.60 0.342% * 0.0184% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 805 (1.01, 7.34, 117.87 ppm): 5 chemical-shift based assignments, quality = 0.853, support = 6.82, residual support = 58.3: QG1 VAL 38 - HN VAL 38 3.21 +/- 0.35 64.177% * 92.0737% (0.86 6.94 59.39) = 98.139% kept QG1 VAL 43 - HN VAL 38 7.29 +/- 2.18 17.985% * 5.2073% (0.80 0.42 0.12) = 1.555% kept QG2 THR 41 - HN VAL 38 6.85 +/- 0.38 7.167% * 2.2062% (0.20 0.72 0.38) = 0.263% kept QG2 THR 62 - HN VAL 38 10.83 +/- 3.32 10.035% * 0.2385% (0.77 0.02 0.02) = 0.040% QG2 THR 106 - HN VAL 38 27.66 +/- 9.84 0.637% * 0.2744% (0.89 0.02 0.02) = 0.003% Distance limit 3.26 A violated in 0 structures by 0.07 A, kept. Peak 806 (2.06, 7.34, 117.87 ppm): 8 chemical-shift based assignments, quality = 0.839, support = 7.31, residual support = 59.4: O HB VAL 38 - HN VAL 38 2.19 +/- 0.27 87.967% * 99.6171% (0.84 10.0 7.32 59.39) = 99.993% kept HB VAL 43 - HN VAL 38 8.38 +/- 1.83 4.408% * 0.0554% (0.47 1.0 0.02 0.12) = 0.003% HG3 GLN 49 - HN VAL 38 11.42 +/- 2.85 2.956% * 0.0513% (0.43 1.0 0.02 0.02) = 0.002% HB2 LEU 31 - HN VAL 38 10.04 +/- 1.01 1.312% * 0.0996% (0.84 1.0 0.02 0.02) = 0.001% QG MET 96 - HN VAL 38 20.23 +/- 6.45 1.214% * 0.0325% (0.27 1.0 0.02 0.02) = 0.000% HB2 GLN 56 - HN VAL 38 19.28 +/- 3.30 0.281% * 0.1016% (0.86 1.0 0.02 0.02) = 0.000% QB MET 18 - HN VAL 38 10.61 +/- 3.53 1.571% * 0.0162% (0.14 1.0 0.02 0.78) = 0.000% HB VAL 97 - HN VAL 38 23.21 +/- 7.26 0.292% * 0.0263% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 807 (8.31, 7.34, 117.87 ppm): 9 chemical-shift based assignments, quality = 0.741, support = 10.6, residual support = 61.6: T HN VAL 39 - HN VAL 38 2.43 +/- 0.17 96.867% * 99.4268% (0.74 10.00 10.56 61.58) = 99.996% kept T HN ASP- 83 - HN VAL 38 12.12 +/- 1.94 1.015% * 0.2085% (0.16 10.00 0.02 0.02) = 0.002% HN LEU 28 - HN VAL 38 13.53 +/- 1.66 0.724% * 0.0910% (0.68 1.00 0.02 0.02) = 0.001% HN MET 102 - HN VAL 38 26.03 +/- 8.29 0.228% * 0.1033% (0.77 1.00 0.02 0.02) = 0.000% HN GLN 56 - HN VAL 38 18.77 +/- 2.30 0.322% * 0.0722% (0.54 1.00 0.02 0.02) = 0.000% HN ASP- 55 - HN VAL 38 19.11 +/- 1.76 0.250% * 0.0236% (0.18 1.00 0.02 0.02) = 0.000% HN SER 103 - HN VAL 38 26.38 +/- 8.68 0.173% * 0.0331% (0.25 1.00 0.02 0.02) = 0.000% HN GLU- 101 - HN VAL 38 24.13 +/- 7.40 0.256% * 0.0208% (0.16 1.00 0.02 0.02) = 0.000% HN ASP- 112 - HN VAL 38 44.13 +/-15.50 0.165% * 0.0208% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 808 (1.75, 7.34, 117.87 ppm): 10 chemical-shift based assignments, quality = 0.814, support = 9.1, residual support = 86.1: HB2 LEU 37 - HN VAL 38 3.49 +/- 0.28 48.899% * 86.1470% (0.82 9.50 90.33) = 95.359% kept HD2 LYS+ 34 - HN VAL 38 6.66 +/- 2.32 18.037% * 8.1298% (0.89 0.83 0.02) = 3.319% kept QG2 THR 10 - HN VAL 38 8.81 +/- 3.11 11.840% * 4.7945% (0.29 1.50 0.74) = 1.285% kept QD1 LEU 71 - HN VAL 38 12.38 +/- 2.67 2.501% * 0.1705% (0.77 0.02 0.02) = 0.010% HB2 LEU 61 - HN VAL 38 10.95 +/- 3.81 10.408% * 0.0389% (0.18 0.02 0.02) = 0.009% QB ARG+ 78 - HN VAL 38 13.37 +/- 1.94 1.358% * 0.1814% (0.82 0.02 0.02) = 0.006% HD2 LYS+ 33 - HN VAL 38 9.13 +/- 2.09 4.786% * 0.0344% (0.16 0.02 0.02) = 0.004% HB3 LEU 71 - HN VAL 38 15.31 +/- 2.05 0.760% * 0.1966% (0.89 0.02 0.02) = 0.003% HB3 LYS+ 58 - HN VAL 38 15.58 +/- 2.44 0.860% * 0.1306% (0.59 0.02 0.02) = 0.003% QB LYS+ 109 - HN VAL 38 33.07 +/-12.49 0.550% * 0.1763% (0.80 0.02 0.02) = 0.002% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 809 (0.90, 7.34, 117.87 ppm): 6 chemical-shift based assignments, quality = 0.774, support = 7.08, residual support = 59.8: QG2 VAL 38 - HN VAL 38 3.02 +/- 0.60 59.415% * 68.3459% (0.86 7.33 59.39) = 78.939% kept QG1 VAL 39 - HN VAL 38 3.94 +/- 0.46 34.645% * 31.2568% (0.47 6.15 61.58) = 21.051% kept QG1 VAL 73 - HN VAL 38 12.38 +/- 3.11 1.665% * 0.1016% (0.47 0.02 0.02) = 0.003% QG1 VAL 97 - HN VAL 38 18.69 +/- 6.44 1.530% * 0.1016% (0.47 0.02 0.02) = 0.003% QD1 LEU 7 - HN VAL 38 10.52 +/- 2.11 2.442% * 0.0537% (0.25 0.02 0.02) = 0.003% QG1 VAL 114 - HN VAL 38 41.94 +/-13.75 0.303% * 0.1403% (0.64 0.02 0.02) = 0.001% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 810 (4.15, 7.34, 117.87 ppm): 9 chemical-shift based assignments, quality = 0.432, support = 9.01, residual support = 90.3: O HA LEU 37 - HN VAL 38 3.55 +/- 0.05 90.964% * 99.0451% (0.43 10.0 9.01 90.33) = 99.987% kept HA GLU- 98 - HN VAL 38 22.79 +/- 7.60 1.827% * 0.1398% (0.61 1.0 0.02 0.02) = 0.003% HA VAL 84 - HN VAL 38 14.11 +/- 1.12 1.563% * 0.1555% (0.68 1.0 0.02 0.02) = 0.003% HB THR 14 - HN VAL 38 15.13 +/- 3.51 1.641% * 0.1152% (0.50 1.0 0.02 0.02) = 0.002% HA1 GLY 72 - HN VAL 38 16.31 +/- 2.24 1.257% * 0.1234% (0.54 1.0 0.02 0.02) = 0.002% HA GLU- 89 - HN VAL 38 16.78 +/- 3.52 1.326% * 0.0990% (0.43 1.0 0.02 0.02) = 0.001% HA ARG+ 115 - HN VAL 38 52.85 +/-17.30 0.744% * 0.1629% (0.71 1.0 0.02 0.02) = 0.001% HA LYS+ 118 - HN VAL 38 60.66 +/-17.98 0.378% * 0.1234% (0.54 1.0 0.02 0.02) = 0.001% HA LYS+ 119 - HN VAL 38 63.54 +/-18.51 0.299% * 0.0356% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 811 (7.34, 7.34, 117.87 ppm): 1 diagonal assignment: HN VAL 38 - HN VAL 38 (0.89) kept Peak 812 (4.27, 7.34, 117.87 ppm): 8 chemical-shift based assignments, quality = 0.884, support = 6.29, residual support = 29.1: HA LEU 35 - HN VAL 38 3.65 +/- 0.34 75.502% * 90.0477% (0.89 6.41 29.77) = 97.789% kept HB THR 62 - HN VAL 38 11.85 +/- 4.30 16.546% * 9.2428% (0.84 0.69 0.02) = 2.200% kept HA LEU 71 - HN VAL 38 16.70 +/- 2.61 1.382% * 0.1821% (0.57 0.02 0.02) = 0.004% HB2 SER 27 - HN VAL 38 14.17 +/- 2.03 2.945% * 0.0627% (0.20 0.02 0.02) = 0.003% HA GLU- 94 - HN VAL 38 21.45 +/- 6.99 1.608% * 0.0783% (0.25 0.02 0.02) = 0.002% HA MET 26 - HN VAL 38 16.25 +/- 2.25 1.272% * 0.0783% (0.25 0.02 0.02) = 0.001% HA THR 111 - HN VAL 38 42.51 +/-15.02 0.312% * 0.1821% (0.57 0.02 0.02) = 0.001% HA LYS+ 109 - HN VAL 38 37.68 +/-13.80 0.433% * 0.1262% (0.40 0.02 0.02) = 0.001% Distance limit 3.94 A violated in 0 structures by 0.02 A, kept. Peak 813 (0.74, 7.34, 117.87 ppm): 3 chemical-shift based assignments, quality = 0.885, support = 4.36, residual support = 29.7: QD2 LEU 35 - HN VAL 38 4.66 +/- 0.79 55.267% * 99.2521% (0.89 4.37 29.77) = 99.678% kept QG2 ILE 48 - HN VAL 38 6.70 +/- 1.82 28.529% * 0.4537% (0.89 0.02 0.02) = 0.235% kept QD1 LEU 61 - HN VAL 38 9.96 +/- 2.97 16.204% * 0.2942% (0.57 0.02 0.02) = 0.087% Distance limit 4.71 A violated in 0 structures by 0.10 A, kept. Peak 814 (1.60, 7.34, 117.87 ppm): 11 chemical-shift based assignments, quality = 0.782, support = 7.62, residual support = 84.7: HB3 LEU 37 - HN VAL 38 4.07 +/- 0.52 49.698% * 82.7263% (0.80 8.04 90.33) = 93.679% kept QG2 THR 10 - HN VAL 38 8.81 +/- 3.11 16.597% * 12.7630% (0.66 1.50 0.74) = 4.827% kept HG3 LYS+ 34 - HN VAL 38 6.79 +/- 1.77 19.485% * 3.2448% (0.30 0.83 0.02) = 1.441% kept HB3 GLN 49 - HN VAL 38 12.25 +/- 2.23 3.376% * 0.2290% (0.89 0.02 0.02) = 0.018% HB2 LEU 57 - HN VAL 38 15.35 +/- 3.63 2.733% * 0.1666% (0.64 0.02 0.02) = 0.010% HG2 ARG+ 47 - HN VAL 38 13.11 +/- 1.66 2.246% * 0.1299% (0.50 0.02 0.02) = 0.007% HB3 LYS+ 58 - HN VAL 38 15.58 +/- 2.44 1.330% * 0.1964% (0.76 0.02 0.02) = 0.006% QD LYS+ 66 - HN VAL 38 16.78 +/- 1.89 0.881% * 0.2295% (0.89 0.02 0.02) = 0.005% QB ARG+ 115 - HN VAL 38 46.88 +/-15.51 1.170% * 0.1484% (0.57 0.02 0.02) = 0.004% QD LYS+ 58 - HN VAL 38 15.50 +/- 2.34 1.288% * 0.1207% (0.47 0.02 0.02) = 0.004% HB VAL 73 - HN VAL 38 15.52 +/- 2.54 1.196% * 0.0454% (0.18 0.02 0.02) = 0.001% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 815 (1.90, 7.34, 117.87 ppm): 10 chemical-shift based assignments, quality = 0.578, support = 5.58, residual support = 60.1: HB VAL 39 - HN VAL 38 4.69 +/- 0.44 58.935% * 85.7702% (0.57 5.71 61.58) = 97.569% kept HB3 LYS+ 33 - HN VAL 38 8.85 +/- 0.92 9.749% * 12.3799% (0.77 0.61 0.02) = 2.330% kept QB GLU- 60 - HN VAL 38 11.28 +/- 3.35 17.503% * 0.0919% (0.18 0.02 0.02) = 0.031% QB GLU- 89 - HN VAL 38 14.51 +/- 3.26 3.496% * 0.3373% (0.64 0.02 0.02) = 0.023% QB GLU- 98 - HN VAL 38 20.40 +/- 6.93 3.075% * 0.2261% (0.43 0.02 0.02) = 0.013% QB GLU- 94 - HN VAL 38 19.44 +/- 6.62 2.834% * 0.2444% (0.47 0.02 0.02) = 0.013% QB GLU- 101 - HN VAL 38 22.62 +/- 6.82 1.082% * 0.4029% (0.77 0.02 0.02) = 0.008% HB2 LYS+ 66 - HN VAL 38 17.66 +/- 1.87 1.244% * 0.3005% (0.57 0.02 0.02) = 0.007% HB3 GLN 56 - HN VAL 38 19.39 +/- 2.71 1.093% * 0.1434% (0.27 0.02 0.02) = 0.003% HB2 LYS+ 69 - HN VAL 38 18.36 +/- 1.13 0.989% * 0.1034% (0.20 0.02 0.02) = 0.002% Distance limit 4.79 A violated in 0 structures by 0.09 A, kept. Peak 818 (6.74, 7.42, 117.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 819 (3.05, 7.42, 117.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 820 (7.42, 7.42, 117.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 821 (4.79, 7.42, 117.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 822 (1.60, 7.42, 117.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 823 (1.36, 7.42, 117.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 824 (2.27, 7.42, 117.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 825 (1.85, 8.74, 117.35 ppm): 13 chemical-shift based assignments, quality = 0.795, support = 7.66, residual support = 160.0: O QB LYS+ 32 - HN LYS+ 32 2.62 +/- 0.24 29.241% * 70.2265% (0.92 10.0 7.32 161.55) = 66.276% kept HG2 LYS+ 32 - HN LYS+ 32 1.97 +/- 0.49 54.486% * 18.5114% (0.57 1.0 8.52 161.55) = 32.552% kept HB2 LEU 35 - HN LYS+ 32 5.07 +/- 0.92 4.386% * 3.0493% (0.21 1.0 3.82 41.41) = 0.432% kept HB2 LEU 50 - HN LYS+ 32 6.89 +/- 1.47 2.104% * 5.6339% (0.68 1.0 2.17 4.15) = 0.383% kept HG LEU 35 - HN LYS+ 32 5.36 +/- 1.09 5.279% * 2.0189% (0.21 1.0 2.53 41.41) = 0.344% kept QG2 THR 10 - HN LYS+ 32 9.81 +/- 2.42 1.011% * 0.2918% (0.13 1.0 0.58 0.02) = 0.010% HG3 PRO 17 - HN LYS+ 32 18.55 +/- 3.96 0.797% * 0.0691% (0.90 1.0 0.02 0.02) = 0.002% HB2 LYS+ 58 - HN LYS+ 32 11.12 +/- 2.48 0.594% * 0.0492% (0.64 1.0 0.02 0.02) = 0.001% QB GLU- 60 - HN LYS+ 32 8.70 +/- 1.04 0.805% * 0.0295% (0.38 1.0 0.02 0.02) = 0.001% HB VAL 82 - HN LYS+ 32 15.02 +/- 1.13 0.151% * 0.0702% (0.92 1.0 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN LYS+ 32 11.39 +/- 1.03 0.373% * 0.0269% (0.35 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LYS+ 32 9.90 +/- 2.22 0.646% * 0.0124% (0.16 1.0 0.02 0.02) = 0.000% QB GLU- 98 - HN LYS+ 32 21.48 +/- 6.29 0.126% * 0.0111% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 826 (2.07, 8.74, 117.35 ppm): 7 chemical-shift based assignments, quality = 0.908, support = 8.16, residual support = 120.5: HB2 LEU 31 - HN LYS+ 32 2.86 +/- 0.71 71.600% * 95.3623% (0.92 8.22 121.57) = 99.058% kept HB2 LEU 28 - HN LYS+ 32 5.37 +/- 1.03 16.229% * 3.8680% (0.16 1.87 5.47) = 0.911% kept HB VAL 43 - HN LYS+ 32 9.08 +/- 1.13 4.786% * 0.1977% (0.78 0.02 0.02) = 0.014% HB VAL 38 - HN LYS+ 32 8.92 +/- 0.50 3.823% * 0.2320% (0.92 0.02 0.02) = 0.013% HB2 GLN 56 - HN LYS+ 32 15.94 +/- 1.59 0.637% * 0.2284% (0.90 0.02 0.02) = 0.002% HG3 GLN 49 - HN LYS+ 32 9.73 +/- 1.12 2.280% * 0.0527% (0.21 0.02 0.02) = 0.002% HG3 GLN 56 - HN LYS+ 32 16.40 +/- 2.44 0.645% * 0.0590% (0.23 0.02 0.02) = 0.001% Distance limit 3.93 A violated in 0 structures by 0.01 A, kept. Peak 827 (1.10, 8.74, 117.35 ppm): 9 chemical-shift based assignments, quality = 0.9, support = 8.24, residual support = 161.3: HG3 LYS+ 32 - HN LYS+ 32 3.01 +/- 0.32 81.134% * 97.2433% (0.90 8.25 161.55) = 99.872% kept QG2 THR 10 - HN LYS+ 32 9.81 +/- 2.42 4.396% * 2.0010% (0.26 0.58 0.02) = 0.111% kept HG3 LYS+ 20 - HN LYS+ 32 11.29 +/- 1.92 2.127% * 0.2311% (0.88 0.02 0.02) = 0.006% QG2 THR 11 - HN LYS+ 32 14.26 +/- 2.00 0.948% * 0.2422% (0.93 0.02 0.02) = 0.003% HB3 LEU 68 - HN LYS+ 32 8.88 +/- 1.57 5.745% * 0.0377% (0.14 0.02 0.20) = 0.003% HB3 LYS+ 20 - HN LYS+ 32 10.97 +/- 2.22 2.024% * 0.0917% (0.35 0.02 0.02) = 0.002% QG2 THR 2 - HN LYS+ 32 12.68 +/- 1.47 1.409% * 0.0609% (0.23 0.02 0.02) = 0.001% HG3 ARG+ 78 - HN LYS+ 32 13.83 +/- 2.56 1.400% * 0.0377% (0.14 0.02 0.02) = 0.001% QG2 THR 14 - HN LYS+ 32 15.21 +/- 2.93 0.816% * 0.0544% (0.21 0.02 0.02) = 0.001% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 828 (3.61, 8.74, 117.35 ppm): 3 chemical-shift based assignments, quality = 0.932, support = 8.32, residual support = 161.6: O HA LYS+ 32 - HN LYS+ 32 2.71 +/- 0.08 96.710% * 99.8705% (0.93 10.0 8.32 161.55) = 99.998% kept HA ALA 24 - HN LYS+ 32 10.18 +/- 1.11 2.324% * 0.0607% (0.57 1.0 0.02 0.02) = 0.001% HD3 PRO 17 - HN LYS+ 32 19.47 +/- 3.59 0.966% * 0.0688% (0.64 1.0 0.02 0.02) = 0.001% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 829 (1.29, 8.74, 117.35 ppm): 10 chemical-shift based assignments, quality = 0.78, support = 8.5, residual support = 118.1: HB3 LEU 31 - HN LYS+ 32 3.70 +/- 0.44 58.429% * 85.3799% (0.78 8.74 121.57) = 97.120% kept HG12 ILE 48 - HN LYS+ 32 7.47 +/- 2.17 14.943% * 6.4160% (0.90 0.57 0.02) = 1.867% kept QG2 THR 10 - HN LYS+ 32 9.81 +/- 2.42 5.197% * 5.4362% (0.75 0.58 0.02) = 0.550% kept HG13 ILE 79 - HN LYS+ 32 9.61 +/- 2.59 11.742% * 1.9200% (0.45 0.34 0.12) = 0.439% kept QG LYS+ 21 - HN LYS+ 32 11.71 +/- 1.40 2.409% * 0.2212% (0.88 0.02 0.02) = 0.010% HB3 LYS+ 21 - HN LYS+ 32 12.68 +/- 1.49 2.229% * 0.1513% (0.60 0.02 0.02) = 0.007% HG2 LYS+ 20 - HN LYS+ 32 10.60 +/- 1.77 3.154% * 0.0361% (0.14 0.02 0.02) = 0.002% QG LYS+ 92 - HN LYS+ 32 20.25 +/- 3.91 0.464% * 0.2292% (0.92 0.02 0.02) = 0.002% QB ALA 116 - HN LYS+ 32 46.70 +/-14.63 0.858% * 0.0961% (0.38 0.02 0.02) = 0.002% QG LYS+ 99 - HN LYS+ 32 21.71 +/- 6.52 0.575% * 0.1138% (0.45 0.02 0.02) = 0.001% Distance limit 3.98 A violated in 0 structures by 0.06 A, kept. Peak 830 (7.67, 8.74, 117.35 ppm): 3 chemical-shift based assignments, quality = 0.925, support = 9.53, residual support = 55.4: T HN LYS+ 33 - HN LYS+ 32 2.87 +/- 0.24 94.208% * 96.8137% (0.93 10.00 9.54 55.48) = 99.889% kept HN GLY 72 - HN LYS+ 32 9.74 +/- 1.28 3.196% * 3.1496% (0.57 1.00 1.06 0.02) = 0.110% kept HN VAL 73 - HN LYS+ 32 10.16 +/- 1.40 2.596% * 0.0367% (0.35 1.00 0.02 0.02) = 0.001% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 831 (8.74, 8.74, 117.35 ppm): 1 diagonal assignment: HN LYS+ 32 - HN LYS+ 32 (0.92) kept Peak 832 (8.18, 8.74, 117.35 ppm): 10 chemical-shift based assignments, quality = 0.714, support = 10.1, residual support = 121.6: T HN LEU 31 - HN LYS+ 32 2.60 +/- 0.26 91.278% * 99.1331% (0.71 10.00 10.07 121.57) = 99.990% kept HN GLY 64 - HN LYS+ 32 6.76 +/- 0.93 6.894% * 0.1039% (0.75 1.00 0.02 0.96) = 0.008% HN MET 96 - HN LYS+ 32 23.60 +/- 6.20 0.264% * 0.1286% (0.93 1.00 0.02 0.02) = 0.000% HN LYS+ 99 - HN LYS+ 32 23.95 +/- 6.68 0.252% * 0.1297% (0.93 1.00 0.02 0.02) = 0.000% HN GLY 86 - HN LYS+ 32 18.57 +/- 1.11 0.274% * 0.1039% (0.75 1.00 0.02 0.02) = 0.000% HN GLY 87 - HN LYS+ 32 19.12 +/- 1.50 0.258% * 0.1083% (0.78 1.00 0.02 0.02) = 0.000% HN GLY 108 - HN LYS+ 32 35.57 +/-12.30 0.153% * 0.1297% (0.93 1.00 0.02 0.02) = 0.000% HN TYR 107 - HN LYS+ 32 33.63 +/-11.69 0.254% * 0.0734% (0.53 1.00 0.02 0.02) = 0.000% HN ALA 116 - HN LYS+ 32 55.24 +/-17.69 0.225% * 0.0361% (0.26 1.00 0.02 0.02) = 0.000% HN SER 113 - HN LYS+ 32 46.97 +/-15.89 0.147% * 0.0533% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 833 (4.34, 8.74, 117.35 ppm): 9 chemical-shift based assignments, quality = 0.91, support = 4.24, residual support = 7.79: HA ASN 29 - HN LYS+ 32 4.20 +/- 0.94 61.107% * 84.9083% (0.93 4.38 8.12) = 95.827% kept HB2 SER 67 - HN LYS+ 32 7.92 +/- 2.08 18.510% * 11.6166% (0.57 0.98 0.02) = 3.971% kept HA LYS+ 69 - HN LYS+ 32 12.16 +/- 0.99 2.909% * 2.2124% (0.86 0.12 0.02) = 0.119% kept HA LYS+ 66 - HN LYS+ 32 9.72 +/- 1.10 5.549% * 0.3771% (0.90 0.02 0.02) = 0.039% HA ALA 65 - HN LYS+ 32 10.15 +/- 0.63 4.185% * 0.3390% (0.81 0.02 0.02) = 0.026% HA ASP- 75 - HN LYS+ 32 14.06 +/- 1.51 1.992% * 0.2056% (0.49 0.02 0.02) = 0.008% HA VAL 4 - HN LYS+ 32 11.09 +/- 0.88 3.952% * 0.0870% (0.21 0.02 0.02) = 0.006% HA ASP- 55 - HN LYS+ 32 16.08 +/- 1.07 1.116% * 0.1206% (0.29 0.02 0.02) = 0.002% HA SER 95 - HN LYS+ 32 23.78 +/- 6.52 0.681% * 0.1333% (0.32 0.02 0.02) = 0.002% Distance limit 4.48 A violated in 0 structures by 0.03 A, kept. Peak 834 (0.66, 8.74, 117.35 ppm): 2 chemical-shift based assignments, quality = 0.933, support = 8.75, residual support = 118.9: QD1 LEU 31 - HN LYS+ 32 4.16 +/- 0.66 73.941% * 93.9931% (0.93 8.93 121.57) = 97.797% kept QD1 ILE 48 - HN LYS+ 32 6.92 +/- 1.65 26.059% * 6.0069% (0.90 0.59 0.02) = 2.203% kept Distance limit 4.36 A violated in 0 structures by 0.04 A, kept. Peak 835 (3.84, 8.74, 117.35 ppm): 8 chemical-shift based assignments, quality = 0.434, support = 7.8, residual support = 117.8: O HA LEU 31 - HN LYS+ 32 3.59 +/- 0.09 75.931% * 82.6600% (0.42 10.0 8.00 121.57) = 96.889% kept HA1 GLY 64 - HN LYS+ 32 6.48 +/- 0.89 14.126% * 13.7972% (0.93 1.0 1.50 0.96) = 3.009% kept HD2 PRO 17 - HN LYS+ 32 19.49 +/- 3.58 2.013% * 3.1158% (0.86 1.0 0.37 0.02) = 0.097% HB THR 41 - HN LYS+ 32 12.50 +/- 2.65 3.275% * 0.0365% (0.18 1.0 0.02 0.55) = 0.002% QB SER 103 - HN LYS+ 32 24.62 +/- 7.32 0.519% * 0.1779% (0.90 1.0 0.02 0.02) = 0.001% HA VAL 39 - HN LYS+ 32 12.23 +/- 1.38 2.418% * 0.0284% (0.14 1.0 0.02 0.02) = 0.001% QB SER 95 - HN LYS+ 32 20.48 +/- 6.21 1.426% * 0.0365% (0.18 1.0 0.02 0.02) = 0.001% QB SER 113 - HN LYS+ 32 42.61 +/-14.44 0.291% * 0.1476% (0.75 1.0 0.02 0.02) = 0.001% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 836 (1.68, 8.74, 117.35 ppm): 7 chemical-shift based assignments, quality = 0.488, support = 0.532, residual support = 0.02: QG2 THR 10 - HN LYS+ 32 9.81 +/- 2.42 26.175% * 86.5061% (0.47 0.58 0.02) = 91.525% kept HB3 LYS+ 58 - HN LYS+ 32 9.90 +/- 2.22 24.983% * 5.7672% (0.91 0.02 0.02) = 5.824% kept HG LEU 7 - HN LYS+ 32 10.57 +/- 2.18 20.269% * 1.4837% (0.23 0.02 0.02) = 1.216% kept HB VAL 4 - HN LYS+ 32 12.09 +/- 1.52 14.700% * 0.9181% (0.14 0.02 0.02) = 0.546% kept QD LYS+ 99 - HN LYS+ 32 21.47 +/- 6.87 4.060% * 2.4462% (0.38 0.02 0.02) = 0.401% kept QD LYS+ 109 - HN LYS+ 32 33.53 +/-13.23 7.476% * 1.0421% (0.16 0.02 0.02) = 0.315% kept QB LYS+ 118 - HN LYS+ 32 54.29 +/-16.38 2.338% * 1.8365% (0.29 0.02 0.02) = 0.174% kept Distance limit 4.34 A violated in 19 structures by 3.07 A, eliminated. Peak unassigned. Peak 837 (2.96, 8.74, 117.35 ppm): 10 chemical-shift based assignments, quality = 0.394, support = 6.58, residual support = 125.4: HE3 LYS+ 32 - HN LYS+ 32 3.92 +/- 0.77 51.049% * 38.5410% (0.35 7.85 161.55) = 72.309% kept HG2 MET 26 - HN LYS+ 32 7.30 +/- 1.89 18.876% * 17.3408% (0.75 1.66 0.47) = 12.030% kept HE2 LYS+ 33 - HN LYS+ 32 6.84 +/- 0.91 12.423% * 18.9734% (0.32 4.25 55.48) = 8.663% kept HD3 LYS+ 33 - HN LYS+ 32 7.79 +/- 0.88 8.416% * 21.9143% (0.32 4.91 55.48) = 6.778% kept HB2 PHE 51 - HN LYS+ 32 12.55 +/- 1.31 2.098% * 2.5176% (0.53 0.34 0.02) = 0.194% kept HE3 LYS+ 58 - HN LYS+ 32 12.81 +/- 2.96 3.442% * 0.0892% (0.32 0.02 0.02) = 0.011% HB2 ASP- 55 - HN LYS+ 32 18.38 +/- 1.08 0.594% * 0.2346% (0.84 0.02 0.02) = 0.005% HB3 PHE 91 - HN LYS+ 32 20.25 +/- 4.12 0.575% * 0.1899% (0.68 0.02 0.02) = 0.004% HB2 ASP- 52 - HN LYS+ 32 12.48 +/- 1.36 2.137% * 0.0404% (0.14 0.02 0.02) = 0.003% HB3 TYR 107 - HN LYS+ 32 34.18 +/-12.00 0.391% * 0.1587% (0.57 0.02 0.02) = 0.002% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 838 (3.97, 8.74, 117.35 ppm): 3 chemical-shift based assignments, quality = 0.774, support = 3.04, residual support = 5.4: HA LEU 28 - HN LYS+ 32 3.72 +/- 0.93 83.349% * 93.4660% (0.78 3.07 5.47) = 98.761% kept HA GLU- 36 - HN LYS+ 32 8.29 +/- 1.02 15.564% * 6.2602% (0.32 0.50 0.02) = 1.235% kept QA GLY 87 - HN LYS+ 32 17.51 +/- 1.97 1.087% * 0.2737% (0.35 0.02 0.02) = 0.004% Distance limit 4.91 A violated in 0 structures by 0.07 A, kept. Peak 839 (0.84, 8.74, 117.35 ppm): 11 chemical-shift based assignments, quality = 0.678, support = 0.789, residual support = 0.883: QD1 LEU 68 - HN LYS+ 32 6.21 +/- 1.63 18.919% * 22.2511% (0.60 0.75 0.20) = 28.301% kept QG2 ILE 79 - HN LYS+ 32 7.27 +/- 2.05 15.226% * 26.9483% (0.90 0.61 0.12) = 27.585% kept HG LEU 71 - HN LYS+ 32 7.02 +/- 0.79 12.438% * 29.8362% (0.81 0.75 0.22) = 24.950% kept QD1 LEU 50 - HN LYS+ 32 6.24 +/- 0.90 16.640% * 15.8900% (0.26 1.25 4.15) = 17.776% kept QG2 VAL 39 - HN LYS+ 32 10.02 +/- 1.73 6.190% * 0.8991% (0.92 0.02 0.02) = 0.374% kept QG2 ILE 9 - HN LYS+ 32 11.70 +/- 2.46 4.232% * 0.8852% (0.90 0.02 0.02) = 0.252% kept QD1 ILE 9 - HN LYS+ 32 11.49 +/- 2.73 3.337% * 0.8226% (0.84 0.02 0.02) = 0.185% kept QD2 LEU 37 - HN LYS+ 32 9.27 +/- 1.35 5.080% * 0.5193% (0.53 0.02 0.02) = 0.177% kept QD2 LEU 61 - HN LYS+ 32 7.56 +/- 1.99 14.097% * 0.1815% (0.18 0.02 0.02) = 0.172% kept QG2 VAL 84 - HN LYS+ 32 12.03 +/- 0.96 2.222% * 0.8991% (0.92 0.02 0.02) = 0.134% kept QG1 VAL 84 - HN LYS+ 32 13.05 +/- 1.09 1.619% * 0.8677% (0.88 0.02 0.02) = 0.094% Distance limit 4.76 A violated in 0 structures by 0.11 A, kept. Peak 840 (1.90, 7.67, 117.33 ppm): 9 chemical-shift based assignments, quality = 0.894, support = 7.45, residual support = 118.7: O HB3 LYS+ 33 - HN LYS+ 33 2.35 +/- 0.31 95.086% * 99.5846% (0.89 10.0 7.45 118.66) = 99.997% kept HB VAL 39 - HN LYS+ 33 9.63 +/- 1.50 2.172% * 0.0413% (0.37 1.0 0.02 0.02) = 0.001% HB2 LYS+ 66 - HN LYS+ 33 12.33 +/- 0.62 0.795% * 0.0872% (0.78 1.0 0.02 0.02) = 0.001% QB GLU- 94 - HN LYS+ 33 20.66 +/- 5.93 0.376% * 0.0768% (0.69 1.0 0.02 0.02) = 0.000% QB GLU- 89 - HN LYS+ 33 16.96 +/- 2.10 0.305% * 0.0489% (0.44 1.0 0.02 0.02) = 0.000% QB GLU- 101 - HN LYS+ 33 23.03 +/- 6.38 0.212% * 0.0650% (0.58 1.0 0.02 0.02) = 0.000% HB3 GLN 56 - HN LYS+ 33 18.10 +/- 1.44 0.240% * 0.0529% (0.47 1.0 0.02 0.02) = 0.000% QB GLU- 98 - HN LYS+ 33 21.26 +/- 6.23 0.340% * 0.0279% (0.25 1.0 0.02 0.02) = 0.000% HB3 GLU- 19 - HN LYS+ 33 16.39 +/- 2.26 0.475% * 0.0155% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 841 (3.89, 7.67, 117.33 ppm): 12 chemical-shift based assignments, quality = 0.9, support = 6.86, residual support = 118.6: O HA LYS+ 33 - HN LYS+ 33 2.82 +/- 0.08 75.809% * 99.5023% (0.90 10.0 6.86 118.66) = 99.987% kept HB3 SER 27 - HN LYS+ 33 7.30 +/- 1.14 6.006% * 0.0485% (0.44 1.0 0.02 0.02) = 0.004% HA VAL 38 - HN LYS+ 33 10.45 +/- 0.79 1.591% * 0.0977% (0.88 1.0 0.02 0.02) = 0.002% HB3 SER 67 - HN LYS+ 33 10.30 +/- 1.86 2.212% * 0.0565% (0.51 1.0 0.02 0.02) = 0.002% HA LEU 68 - HN LYS+ 33 10.57 +/- 1.07 1.553% * 0.0685% (0.62 1.0 0.02 0.02) = 0.001% HD3 PRO 23 - HN LYS+ 33 7.04 +/- 1.18 6.840% * 0.0135% (0.12 1.0 0.02 0.02) = 0.001% HB THR 41 - HN LYS+ 33 11.01 +/- 2.75 3.125% * 0.0249% (0.22 1.0 0.02 0.02) = 0.001% HB3 SER 45 - HN LYS+ 33 14.19 +/- 1.06 0.634% * 0.0685% (0.62 1.0 0.02 0.02) = 0.001% HA VAL 39 - HN LYS+ 33 11.53 +/- 0.96 1.213% * 0.0308% (0.28 1.0 0.02 0.02) = 0.000% QB SER 95 - HN LYS+ 33 20.33 +/- 5.88 0.463% * 0.0249% (0.22 1.0 0.02 0.02) = 0.000% HA1 GLY 108 - HN LYS+ 33 35.53 +/-13.19 0.197% * 0.0485% (0.44 1.0 0.02 0.02) = 0.000% HA2 GLY 76 - HN LYS+ 33 17.23 +/- 1.43 0.357% * 0.0154% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 842 (7.67, 7.67, 117.33 ppm): 1 diagonal assignment: HN LYS+ 33 - HN LYS+ 33 (0.90) kept Peak 843 (8.73, 7.67, 117.33 ppm): 2 chemical-shift based assignments, quality = 0.87, support = 9.54, residual support = 55.5: T HN LYS+ 32 - HN LYS+ 33 2.87 +/- 0.24 98.040% * 99.8967% (0.87 10.00 9.54 55.48) = 99.998% kept HN LYS+ 20 - HN LYS+ 33 12.70 +/- 1.79 1.960% * 0.1033% (0.90 1.00 0.02 0.02) = 0.002% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 844 (1.50, 7.67, 117.33 ppm): 9 chemical-shift based assignments, quality = 0.707, support = 6.92, residual support = 87.0: QD LYS+ 32 - HN LYS+ 33 2.81 +/- 0.83 58.958% * 33.1257% (0.58 5.93 55.48) = 49.955% kept QG LYS+ 33 - HN LYS+ 33 3.81 +/- 0.43 30.864% * 63.2593% (0.83 7.93 118.66) = 49.939% kept HB3 ARG+ 47 - HN LYS+ 33 12.11 +/- 1.23 1.007% * 3.0494% (0.88 0.36 0.02) = 0.079% QG2 THR 10 - HN LYS+ 33 10.08 +/- 2.23 3.740% * 0.1644% (0.86 0.02 0.02) = 0.016% HG12 ILE 9 - HN LYS+ 33 13.84 +/- 3.16 1.035% * 0.1712% (0.89 0.02 0.02) = 0.005% QD LYS+ 21 - HN LYS+ 33 11.85 +/- 2.46 2.006% * 0.0710% (0.37 0.02 0.02) = 0.004% HB2 LYS+ 21 - HN LYS+ 33 11.82 +/- 1.99 1.167% * 0.0710% (0.37 0.02 0.02) = 0.002% HB3 LYS+ 58 - HN LYS+ 33 12.32 +/- 2.18 1.006% * 0.0577% (0.30 0.02 0.02) = 0.001% QD LYS+ 118 - HN LYS+ 33 55.55 +/-16.16 0.217% * 0.0303% (0.16 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 845 (3.61, 7.67, 117.33 ppm): 3 chemical-shift based assignments, quality = 0.832, support = 7.73, residual support = 55.5: O HA LYS+ 32 - HN LYS+ 33 3.54 +/- 0.05 95.249% * 99.9028% (0.83 10.0 7.73 55.48) = 99.998% kept HA ALA 24 - HN LYS+ 33 11.77 +/- 1.15 3.021% * 0.0445% (0.37 1.0 0.02 0.02) = 0.001% HD3 PRO 17 - HN LYS+ 33 19.85 +/- 3.08 1.730% * 0.0527% (0.44 1.0 0.02 0.02) = 0.001% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 846 (1.03, 7.67, 117.33 ppm): 7 chemical-shift based assignments, quality = 0.164, support = 0.753, residual support = 0.02: QG1 VAL 43 - HN LYS+ 33 6.73 +/- 1.16 26.657% * 77.9171% (0.14 0.84 0.02) = 88.828% kept QG2 THR 62 - HN LYS+ 33 8.84 +/- 1.52 14.288% * 7.7331% (0.58 0.02 0.02) = 4.725% kept HB3 LEU 50 - HN LYS+ 33 8.53 +/- 1.67 17.344% * 2.6614% (0.20 0.02 0.02) = 1.974% kept QG1 VAL 38 - HN LYS+ 33 8.32 +/- 1.11 15.268% * 2.6614% (0.20 0.02 0.02) = 1.738% kept QD2 LEU 71 - HN LYS+ 33 8.85 +/- 1.03 13.034% * 2.6614% (0.20 0.02 0.02) = 1.483% kept QG2 THR 10 - HN LYS+ 33 10.08 +/- 2.23 11.849% * 1.8793% (0.14 0.02 0.02) = 0.952% kept QG2 THR 106 - HN LYS+ 33 27.72 +/- 9.42 1.560% * 4.4865% (0.34 0.02 0.02) = 0.299% kept Distance limit 3.99 A violated in 13 structures by 1.50 A, kept. Not enough quality. Peak unassigned. Peak 847 (4.38, 7.67, 117.33 ppm): 8 chemical-shift based assignments, quality = 0.501, support = 0.02, residual support = 0.02: HA1 GLY 59 - HN LYS+ 33 9.65 +/- 2.93 26.597% * 9.1069% (0.37 0.02 0.02) = 27.611% kept HA VAL 4 - HN LYS+ 33 11.96 +/- 1.17 11.554% * 11.6546% (0.47 0.02 0.02) = 15.350% kept HA LYS+ 58 - HN LYS+ 33 13.86 +/- 2.32 6.843% * 19.2152% (0.78 0.02 0.02) = 14.988% kept HA ASP- 70 - HN LYS+ 33 15.31 +/- 0.63 4.991% * 20.9548% (0.85 0.02 0.02) = 11.921% kept HB THR 42 - HN LYS+ 33 9.58 +/- 1.43 23.034% * 3.8795% (0.16 0.02 0.02) = 10.186% kept HB2 SER 67 - HN LYS+ 33 9.85 +/- 1.92 20.883% * 3.8795% (0.16 0.02 0.02) = 9.235% kept HA ARG+ 110 - HN LYS+ 33 39.49 +/-14.39 2.916% * 21.3781% (0.87 0.02 0.02) = 7.105% kept HA GLN 56 - HN LYS+ 33 17.63 +/- 1.21 3.184% * 9.9314% (0.40 0.02 0.02) = 3.604% kept Distance limit 3.89 A violated in 20 structures by 3.29 A, eliminated. Peak unassigned. Peak 848 (1.66, 7.67, 117.33 ppm): 10 chemical-shift based assignments, quality = 0.702, support = 0.02, residual support = 0.02: HB3 LYS+ 58 - HN LYS+ 33 12.32 +/- 2.18 15.068% * 16.1284% (0.90 0.02 0.02) = 22.376% kept HG LEU 7 - HN LYS+ 33 11.73 +/- 1.98 15.969% * 14.0427% (0.78 0.02 0.02) = 20.647% kept QG2 THR 10 - HN LYS+ 33 10.08 +/- 2.23 24.794% * 8.9077% (0.50 0.02 0.02) = 20.336% kept HB2 LEU 7 - HN LYS+ 33 11.57 +/- 1.92 15.812% * 11.1203% (0.62 0.02 0.02) = 16.190% kept QD LYS+ 99 - HN LYS+ 33 21.23 +/- 6.99 6.302% * 15.8683% (0.88 0.02 0.02) = 9.207% kept QB LYS+ 118 - HN LYS+ 33 54.02 +/-16.24 3.873% * 14.9442% (0.83 0.02 0.02) = 5.330% kept HB2 ARG+ 47 - HN LYS+ 33 12.34 +/- 0.92 11.872% * 2.8352% (0.16 0.02 0.02) = 3.099% kept QD LYS+ 92 - HN LYS+ 33 20.20 +/- 3.81 4.798% * 4.5011% (0.25 0.02 0.02) = 1.988% kept QD LYS+ 119 - HN LYS+ 33 58.79 +/-16.32 0.851% * 6.6555% (0.37 0.02 0.02) = 0.522% kept QD LYS+ 120 - HN LYS+ 33 61.86 +/-16.54 0.661% * 4.9967% (0.28 0.02 0.02) = 0.304% kept Distance limit 4.35 A violated in 20 structures by 3.66 A, eliminated. Peak unassigned. Peak 849 (2.93, 7.67, 117.33 ppm): 13 chemical-shift based assignments, quality = 0.74, support = 5.97, residual support = 110.3: HE2 LYS+ 33 - HN LYS+ 33 4.50 +/- 0.92 35.607% * 37.5496% (0.75 5.36 118.66) = 47.682% kept HD3 LYS+ 33 - HN LYS+ 33 5.19 +/- 0.72 24.802% * 51.1412% (0.75 7.30 118.66) = 45.236% kept HB2 ASP- 30 - HN LYS+ 33 5.71 +/- 0.50 19.921% * 9.4117% (0.58 1.73 0.93) = 6.687% kept HG2 MET 26 - HN LYS+ 33 8.23 +/- 2.03 9.260% * 1.0798% (0.34 0.34 0.02) = 0.357% kept HB2 ASP- 63 - HN LYS+ 33 10.23 +/- 1.49 3.977% * 0.1085% (0.58 0.02 0.02) = 0.015% HE3 LYS+ 58 - HN LYS+ 33 15.31 +/- 2.85 1.451% * 0.1401% (0.75 0.02 0.02) = 0.007% HB2 ASP- 70 - HN LYS+ 33 13.93 +/- 1.14 1.228% * 0.1085% (0.58 0.02 0.02) = 0.005% HB2 PHE 51 - HN LYS+ 33 14.29 +/- 1.08 1.181% * 0.1018% (0.55 0.02 0.02) = 0.004% HB3 PHE 16 - HN LYS+ 33 21.24 +/- 2.80 0.654% * 0.1282% (0.69 0.02 0.02) = 0.003% HD3 ARG+ 74 - HN LYS+ 33 17.56 +/- 1.60 0.716% * 0.0630% (0.34 0.02 0.02) = 0.002% HB3 TYR 107 - HN LYS+ 33 33.71 +/-12.14 0.464% * 0.0950% (0.51 0.02 0.02) = 0.002% HB2 ASP- 55 - HN LYS+ 33 20.24 +/- 0.82 0.403% * 0.0466% (0.25 0.02 0.02) = 0.001% HB2 ASP- 54 - HN LYS+ 33 21.26 +/- 1.29 0.335% * 0.0259% (0.14 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 851 (8.05, 7.67, 117.33 ppm): 6 chemical-shift based assignments, quality = 0.715, support = 5.8, residual support = 10.5: HN LEU 35 - HN LYS+ 33 3.77 +/- 0.25 63.384% * 74.4607% (0.78 5.94 12.13) = 85.897% kept HN ASP- 30 - HN LYS+ 33 4.95 +/- 0.81 31.428% * 24.6259% (0.31 4.99 0.93) = 14.086% kept HN ASP- 44 - HN LYS+ 33 10.04 +/- 0.85 3.894% * 0.1521% (0.47 0.02 0.02) = 0.011% HN PHE 91 - HN LYS+ 33 19.38 +/- 2.83 0.552% * 0.2315% (0.72 0.02 0.02) = 0.002% HN LYS+ 92 - HN LYS+ 33 21.20 +/- 3.88 0.483% * 0.2508% (0.78 0.02 0.02) = 0.002% HN VAL 114 - HN LYS+ 33 49.58 +/-16.37 0.260% * 0.2790% (0.87 0.02 0.02) = 0.001% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 852 (2.03, 7.67, 117.33 ppm): 12 chemical-shift based assignments, quality = 0.346, support = 4.81, residual support = 25.5: HB3 LYS+ 34 - HN LYS+ 33 4.51 +/- 0.31 62.145% * 77.1191% (0.34 4.92 26.09) = 97.634% kept HG3 GLN 49 - HN LYS+ 33 10.73 +/- 1.12 5.729% * 16.7645% (0.72 0.50 0.02) = 1.957% kept HB ILE 79 - HN LYS+ 33 10.75 +/- 2.21 9.346% * 0.7909% (0.85 0.02 0.02) = 0.151% kept QB MET 18 - HN LYS+ 33 12.69 +/- 1.89 3.697% * 0.8342% (0.90 0.02 0.02) = 0.063% HG3 GLU- 60 - HN LYS+ 33 10.93 +/- 1.24 5.129% * 0.5409% (0.58 0.02 0.02) = 0.057% HG3 MET 46 - HN LYS+ 33 10.86 +/- 1.39 5.332% * 0.3748% (0.40 0.02 0.02) = 0.041% QB LYS+ 99 - HN LYS+ 33 21.13 +/- 6.37 1.595% * 0.7909% (0.85 0.02 0.02) = 0.026% QG MET 96 - HN LYS+ 33 21.49 +/- 5.80 1.500% * 0.7909% (0.85 0.02 0.02) = 0.024% HB VAL 114 - HN LYS+ 33 49.71 +/-16.49 1.232% * 0.8195% (0.88 0.02 0.02) = 0.021% HB VAL 97 - HN LYS+ 33 24.10 +/- 6.75 0.870% * 0.8195% (0.88 0.02 0.02) = 0.015% HB ILE 9 - HN LYS+ 33 14.24 +/- 2.06 2.645% * 0.2085% (0.22 0.02 0.02) = 0.011% QG MET 102 - HN LYS+ 33 24.42 +/- 7.27 0.779% * 0.1464% (0.16 0.02 0.02) = 0.002% Distance limit 4.19 A violated in 0 structures by 0.34 A, kept. Peak 853 (2.14, 7.67, 117.33 ppm): 3 chemical-shift based assignments, quality = 0.221, support = 4.6, residual support = 21.0: HB2 LYS+ 34 - HN LYS+ 33 5.72 +/- 0.47 40.798% * 72.5793% (0.20 5.56 26.09) = 79.552% kept HB ILE 48 - HN LYS+ 33 7.22 +/- 2.07 26.429% * 21.6774% (0.34 0.99 0.65) = 15.391% kept HB2 GLU- 36 - HN LYS+ 33 6.33 +/- 0.92 32.773% * 5.7433% (0.18 0.50 3.75) = 5.057% kept Distance limit 4.75 A violated in 0 structures by 0.26 A, kept. Peak 855 (2.08, 8.32, 117.31 ppm): 6 chemical-shift based assignments, quality = 0.558, support = 5.68, residual support = 233.6: O HB2 GLN 56 - HN GLN 56 3.48 +/- 0.49 42.564% * 70.8059% (0.52 10.0 5.12 233.61) = 65.230% kept HG3 GLN 56 - HN GLN 56 3.18 +/- 0.73 55.679% * 28.8490% (0.63 1.0 6.72 233.61) = 34.766% kept HB2 LEU 31 - HN GLN 56 14.02 +/- 1.02 0.618% * 0.0759% (0.56 1.0 0.02 0.02) = 0.001% HB2 LEU 28 - HN GLN 56 15.28 +/- 1.89 0.534% * 0.0708% (0.52 1.0 0.02 0.02) = 0.001% HB VAL 43 - HN GLN 56 19.93 +/- 2.13 0.242% * 0.1226% (0.90 1.0 0.02 0.02) = 0.001% HB VAL 38 - HN GLN 56 17.78 +/- 2.07 0.363% * 0.0759% (0.56 1.0 0.02 0.02) = 0.001% Distance limit 3.23 A violated in 0 structures by 0.01 A, kept. Peak 856 (1.93, 8.32, 117.31 ppm): 6 chemical-shift based assignments, quality = 0.822, support = 6.26, residual support = 233.6: O HB3 GLN 56 - HN GLN 56 2.62 +/- 0.34 91.905% * 99.6415% (0.82 10.0 6.26 233.61) = 99.993% kept QB GLU- 94 - HN GLN 56 20.00 +/- 6.45 3.227% * 0.0763% (0.63 1.0 0.02 0.02) = 0.003% HB2 LEU 71 - HN GLN 56 10.68 +/- 1.88 3.152% * 0.0763% (0.63 1.0 0.02 0.02) = 0.003% HB3 GLU- 19 - HN GLN 56 17.14 +/- 2.77 0.685% * 0.1051% (0.87 1.0 0.02 0.02) = 0.001% HB2 LYS+ 66 - HN GLN 56 15.06 +/- 2.11 0.728% * 0.0629% (0.52 1.0 0.02 0.02) = 0.001% HB3 LYS+ 33 - HN GLN 56 19.68 +/- 1.35 0.302% * 0.0379% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 857 (8.31, 8.32, 117.31 ppm): 1 diagonal assignment: HN GLN 56 - HN GLN 56 (0.48) kept Peak 858 (2.94, 8.32, 117.31 ppm): 11 chemical-shift based assignments, quality = 0.731, support = 4.16, residual support = 18.9: HB2 ASP- 55 - HN GLN 56 3.94 +/- 0.39 45.336% * 39.6908% (0.59 4.53 15.49) = 50.356% kept HB2 PHE 51 - HN GLN 56 4.66 +/- 0.94 31.795% * 51.8182% (0.87 4.04 23.93) = 46.107% kept HE3 LYS+ 58 - HN GLN 56 6.59 +/- 1.59 17.536% * 7.1657% (0.91 0.53 0.94) = 3.517% kept HG2 MET 26 - HN GLN 56 17.55 +/- 2.07 0.703% * 0.2070% (0.70 0.02 0.02) = 0.004% HB2 ASP- 70 - HN GLN 56 14.23 +/- 2.23 1.188% * 0.0753% (0.25 0.02 0.02) = 0.003% HB3 PHE 16 - HN GLN 56 17.58 +/- 3.11 0.870% * 0.1017% (0.34 0.02 0.02) = 0.002% HB3 TYR 107 - HN GLN 56 36.26 +/-11.67 0.353% * 0.2501% (0.85 0.02 0.02) = 0.002% HE2 LYS+ 33 - HN GLN 56 21.07 +/- 1.46 0.326% * 0.2703% (0.91 0.02 0.02) = 0.002% HD3 LYS+ 33 - HN GLN 56 21.80 +/- 1.81 0.306% * 0.2703% (0.91 0.02 0.02) = 0.002% HB2 ASP- 63 - HN GLN 56 15.16 +/- 2.13 1.076% * 0.0753% (0.25 0.02 0.02) = 0.002% HB2 ASP- 30 - HN GLN 56 18.16 +/- 1.47 0.510% * 0.0753% (0.25 0.02 0.02) = 0.001% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 859 (4.42, 8.32, 117.31 ppm): 9 chemical-shift based assignments, quality = 0.666, support = 6.77, residual support = 233.3: O HA GLN 56 - HN GLN 56 2.88 +/- 0.05 88.175% * 93.7084% (0.67 10.0 6.77 233.61) = 99.870% kept HA1 GLY 59 - HN GLN 56 10.60 +/- 0.43 1.804% * 5.6811% (0.70 1.0 1.15 0.02) = 0.124% kept HA TYR 77 - HN GLN 56 7.40 +/- 1.10 6.614% * 0.0359% (0.25 1.0 0.02 0.84) = 0.003% HA SER 103 - HN GLN 56 29.38 +/- 8.74 0.751% * 0.1245% (0.88 1.0 0.02 0.02) = 0.001% HA TYR 107 - HN GLN 56 36.37 +/-11.78 0.637% * 0.1221% (0.87 1.0 0.02 0.02) = 0.001% HA ASP- 70 - HN GLN 56 12.61 +/- 2.27 1.449% * 0.0287% (0.20 1.0 0.02 0.02) = 0.001% HB THR 42 - HN GLN 56 23.37 +/- 1.76 0.179% * 0.1265% (0.90 1.0 0.02 0.02) = 0.000% HA ASP- 30 - HN GLN 56 19.35 +/- 1.71 0.323% * 0.0440% (0.31 1.0 0.02 0.02) = 0.000% HA SER 113 - HN GLN 56 50.52 +/-14.95 0.066% * 0.1288% (0.91 1.0 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 860 (2.32, 8.32, 117.31 ppm): 2 chemical-shift based assignments, quality = 0.556, support = 6.54, residual support = 233.6: HG2 GLN 56 - HN GLN 56 3.98 +/- 0.28 95.814% * 99.8447% (0.56 6.55 233.61) = 99.993% kept HG2 GLU- 60 - HN GLN 56 12.55 +/- 1.58 4.186% * 0.1553% (0.28 0.02 0.02) = 0.007% Distance limit 4.03 A violated in 0 structures by 0.08 A, kept. Peak 861 (4.78, 8.32, 117.31 ppm): 1 chemical-shift based assignment, quality = 0.344, support = 0.02, residual support = 0.02: HA GLN 49 - HN GLN 56 10.35 +/- 0.71 100.000% *100.0000% (0.34 0.02 0.02) = 100.000% kept Distance limit 4.18 A violated in 20 structures by 6.18 A, eliminated. Peak unassigned. Peak 862 (2.70, 8.32, 117.31 ppm): 3 chemical-shift based assignments, quality = 0.766, support = 3.94, residual support = 23.9: HB3 PHE 51 - HN GLN 56 3.31 +/- 0.70 98.062% * 98.9865% (0.77 3.94 23.93) = 99.989% kept HB2 ASP- 93 - HN GLN 56 21.25 +/- 6.21 1.559% * 0.6003% (0.91 0.02 0.02) = 0.010% HB2 ASP- 44 - HN GLN 56 23.56 +/- 1.77 0.379% * 0.4132% (0.63 0.02 0.02) = 0.002% Distance limit 4.63 A violated in 0 structures by 0.03 A, kept. Peak 865 (5.14, 8.32, 117.31 ppm): 4 chemical-shift based assignments, quality = 0.917, support = 4.19, residual support = 23.9: HA PHE 51 - HN GLN 56 4.45 +/- 0.38 89.581% * 99.4057% (0.92 4.19 23.93) = 99.971% kept HA LEU 7 - HN GLN 56 11.65 +/- 1.56 7.140% * 0.2877% (0.56 0.02 0.02) = 0.023% HA THR 11 - HN GLN 56 16.11 +/- 1.23 2.039% * 0.2127% (0.41 0.02 0.02) = 0.005% HA MET 46 - HN GLN 56 18.77 +/- 0.72 1.240% * 0.0939% (0.18 0.02 0.02) = 0.001% Distance limit 4.90 A violated in 0 structures by 0.03 A, kept. Peak 866 (6.71, 8.32, 117.31 ppm): 2 chemical-shift based assignments, quality = 0.766, support = 5.88, residual support = 23.9: QD PHE 51 - HN GLN 56 3.59 +/- 0.51 96.399% * 99.5951% (0.77 5.88 23.93) = 99.985% kept QD TYR 5 - HN GLN 56 11.47 +/- 0.74 3.601% * 0.4049% (0.91 0.02 0.02) = 0.015% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 867 (7.60, 8.32, 117.31 ppm): 4 chemical-shift based assignments, quality = 0.885, support = 5.33, residual support = 233.2: HE21 GLN 56 - HN GLN 56 3.23 +/- 0.79 90.073% * 94.7235% (0.88 1.00 5.34 233.61) = 99.813% kept T HN ASP- 75 - HN GLN 56 11.62 +/- 1.17 3.507% * 3.6752% (0.92 10.00 0.02 0.02) = 0.151% kept HN TYR 77 - HN GLN 56 9.58 +/- 0.74 5.504% * 0.3477% (0.87 1.00 0.02 0.84) = 0.022% T HD21 ASN 88 - HN GLN 56 19.63 +/- 3.35 0.915% * 1.2536% (0.31 10.00 0.02 0.02) = 0.013% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 868 (3.83, 8.32, 117.31 ppm): 5 chemical-shift based assignments, quality = 0.714, support = 0.02, residual support = 0.02: HD2 PRO 17 - HN GLN 56 15.16 +/- 3.27 33.028% * 16.8335% (0.63 0.02 0.02) = 29.576% kept HA LEU 31 - HN GLN 56 15.93 +/- 0.94 27.374% * 17.7952% (0.67 0.02 0.02) = 25.914% kept HA1 GLY 64 - HN GLN 56 18.30 +/- 1.75 18.820% * 22.6221% (0.85 0.02 0.02) = 22.648% kept QB SER 103 - HN GLN 56 26.11 +/- 7.66 16.656% * 18.7283% (0.70 0.02 0.02) = 16.595% kept QB SER 113 - HN GLN 56 44.67 +/-13.29 4.122% * 24.0209% (0.90 0.02 0.02) = 5.267% kept Distance limit 4.94 A violated in 20 structures by 7.43 A, eliminated. Peak unassigned. Peak 870 (2.62, 7.60, 117.07 ppm): 10 chemical-shift based assignments, quality = 0.393, support = 6.29, residual support = 40.7: O HB3 ASP- 75 - HN ASP- 75 2.73 +/- 0.48 87.487% * 77.8136% (0.39 10.0 6.35 41.15) = 98.166% kept HB3 ASP- 6 - HN ASP- 75 7.23 +/- 0.82 5.917% * 21.3819% (0.65 1.0 3.29 15.15) = 1.824% kept QE LYS+ 99 - HN ASP- 75 25.79 +/- 9.14 1.250% * 0.1374% (0.69 1.0 0.02 0.02) = 0.002% HB3 ASP- 70 - HN ASP- 75 13.06 +/- 1.13 1.094% * 0.1446% (0.72 1.0 0.02 0.02) = 0.002% QB MET 102 - HN ASP- 75 27.73 +/- 9.94 0.781% * 0.1374% (0.69 1.0 0.02 0.02) = 0.002% QB ASN 29 - HN ASP- 75 16.64 +/- 1.13 0.521% * 0.1446% (0.72 1.0 0.02 0.02) = 0.001% HE2 LYS+ 32 - HN ASP- 75 18.38 +/- 1.64 0.418% * 0.1300% (0.65 1.0 0.02 0.02) = 0.001% QB ASP- 105 - HN ASP- 75 30.11 +/-11.62 1.608% * 0.0256% (0.13 1.0 0.02 0.02) = 0.001% HB3 HIS 80 - HN ASP- 75 15.23 +/- 0.87 0.704% * 0.0472% (0.24 1.0 0.02 0.02) = 0.000% HB3 ASP- 93 - HN ASP- 75 26.73 +/- 5.59 0.220% * 0.0375% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.02 A, kept. Peak 871 (1.40, 7.60, 117.07 ppm): 9 chemical-shift based assignments, quality = 0.936, support = 8.17, residual support = 91.0: HB2 ARG+ 74 - HN ASP- 75 3.22 +/- 0.67 88.022% * 99.0702% (0.94 8.17 91.04) = 99.984% kept QG2 THR 10 - HN ASP- 75 11.82 +/- 1.07 2.530% * 0.2411% (0.93 0.02 0.02) = 0.007% QB ALA 65 - HN ASP- 75 15.50 +/- 1.06 1.143% * 0.1870% (0.72 0.02 0.02) = 0.002% HG2 LYS+ 58 - HN ASP- 75 10.54 +/- 1.41 3.420% * 0.0610% (0.24 0.02 0.02) = 0.002% HG3 LYS+ 66 - HN ASP- 75 13.34 +/- 1.28 1.590% * 0.0918% (0.35 0.02 0.02) = 0.002% HG2 LYS+ 66 - HN ASP- 75 14.22 +/- 1.33 1.298% * 0.0835% (0.32 0.02 0.02) = 0.001% HG LEU 28 - HN ASP- 75 13.83 +/- 1.54 1.345% * 0.0545% (0.21 0.02 0.02) = 0.001% QG LYS+ 119 - HN ASP- 75 60.79 +/-19.14 0.150% * 0.1681% (0.65 0.02 0.02) = 0.000% QB ALA 13 - HN ASP- 75 19.71 +/- 1.83 0.502% * 0.0429% (0.17 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.18 A, kept. Peak 872 (3.34, 7.60, 117.07 ppm): 3 chemical-shift based assignments, quality = 0.874, support = 7.26, residual support = 90.1: O HA ARG+ 74 - HN ASP- 75 2.73 +/- 0.43 46.920% * 84.3560% (0.94 10.0 7.36 91.04) = 88.486% kept HD2 ARG+ 74 - HN ASP- 75 3.35 +/- 1.10 37.708% * 12.2911% (0.39 1.0 7.03 91.04) = 10.361% kept QB TYR 77 - HN ASP- 75 4.71 +/- 0.85 15.372% * 3.3530% (0.46 1.0 1.62 10.10) = 1.152% kept Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 873 (0.37, 7.60, 117.07 ppm): 1 chemical-shift based assignment, quality = 0.937, support = 7.17, residual support = 91.0: HB3 ARG+ 74 - HN ASP- 75 3.42 +/- 0.88 100.000% *100.0000% (0.94 7.17 91.04) = 100.000% kept Distance limit 3.63 A violated in 0 structures by 0.24 A, kept. Peak 874 (7.59, 7.60, 117.07 ppm): 1 diagonal assignment: HN ASP- 75 - HN ASP- 75 (0.87) kept Peak 875 (6.71, 7.60, 117.07 ppm): 2 chemical-shift based assignments, quality = 0.912, support = 8.44, residual support = 61.8: QD TYR 5 - HN ASP- 75 2.83 +/- 0.57 97.258% * 99.8221% (0.91 8.44 61.80) = 99.995% kept QD PHE 51 - HN ASP- 75 10.73 +/- 0.80 2.742% * 0.1779% (0.69 0.02 0.02) = 0.005% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 876 (6.44, 7.60, 117.07 ppm): 1 chemical-shift based assignment, quality = 0.872, support = 6.46, residual support = 61.8: QE TYR 5 - HN ASP- 75 3.51 +/- 0.69 100.000% *100.0000% (0.87 6.46 61.80) = 100.000% kept Distance limit 4.42 A violated in 0 structures by 0.07 A, kept. Peak 877 (4.33, 7.60, 117.07 ppm): 9 chemical-shift based assignments, quality = 0.912, support = 5.7, residual support = 41.1: O HA ASP- 75 - HN ASP- 75 2.78 +/- 0.13 88.945% * 99.4786% (0.91 10.0 5.70 41.15) = 99.990% kept HA LYS+ 69 - HN ASP- 75 7.75 +/- 1.30 6.459% * 0.0924% (0.85 1.0 0.02 0.02) = 0.007% HA ASP- 55 - HN ASP- 75 11.78 +/- 1.76 1.475% * 0.0825% (0.76 1.0 0.02 0.02) = 0.001% HA LYS+ 66 - HN ASP- 75 15.32 +/- 1.11 0.564% * 0.0861% (0.79 1.0 0.02 0.02) = 0.001% HA ASN 29 - HN ASP- 75 17.63 +/- 1.30 0.368% * 0.0788% (0.72 1.0 0.02 0.02) = 0.000% HB2 SER 67 - HN ASP- 75 11.28 +/- 1.25 1.524% * 0.0181% (0.17 1.0 0.02 0.02) = 0.000% HA SER 95 - HN ASP- 75 28.29 +/- 7.12 0.146% * 0.0861% (0.79 1.0 0.02 0.02) = 0.000% HA ALA 65 - HN ASP- 75 18.84 +/- 1.03 0.296% * 0.0387% (0.35 1.0 0.02 0.02) = 0.000% HA VAL 82 - HN ASP- 75 20.72 +/- 1.22 0.223% * 0.0387% (0.35 1.0 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 878 (2.91, 7.60, 117.07 ppm): 8 chemical-shift based assignments, quality = 0.926, support = 7.17, residual support = 91.0: HD3 ARG+ 74 - HN ASP- 75 3.63 +/- 0.57 82.540% * 98.5540% (0.93 7.17 91.04) = 99.967% kept HB2 ASP- 54 - HN ASP- 75 12.57 +/- 1.60 2.830% * 0.2653% (0.89 0.02 0.02) = 0.009% HB2 ASP- 70 - HN ASP- 75 12.77 +/- 1.24 2.464% * 0.2246% (0.76 0.02 0.02) = 0.007% HB3 TYR 100 - HN ASP- 75 28.55 +/-10.66 8.010% * 0.0555% (0.19 0.02 0.02) = 0.005% HB2 ASP- 30 - HN ASP- 75 14.39 +/- 1.29 1.604% * 0.2246% (0.76 0.02 0.02) = 0.004% HE3 LYS+ 33 - HN ASP- 75 18.98 +/- 2.66 0.945% * 0.2589% (0.87 0.02 0.02) = 0.003% HB2 ASP- 63 - HN ASP- 75 17.57 +/- 1.81 0.928% * 0.2246% (0.76 0.02 0.02) = 0.003% HB3 PHE 16 - HN ASP- 75 19.81 +/- 1.96 0.680% * 0.1926% (0.65 0.02 0.02) = 0.002% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 879 (9.24, 7.60, 117.07 ppm): 3 chemical-shift based assignments, quality = 0.845, support = 5.43, residual support = 19.2: T HN GLY 76 - HN ASP- 75 4.19 +/- 0.68 52.910% * 48.4179% (0.82 10.00 5.81 22.96) = 52.302% kept T HN ASP- 6 - HN ASP- 75 4.59 +/- 0.62 45.340% * 51.5263% (0.87 10.00 5.01 15.15) = 47.696% kept HN HIS 80 - HN ASP- 75 13.26 +/- 0.97 1.750% * 0.0558% (0.94 1.00 0.02 0.02) = 0.002% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 880 (1.16, 7.60, 117.07 ppm): 7 chemical-shift based assignments, quality = 0.943, support = 7.17, residual support = 91.0: HG2 ARG+ 74 - HN ASP- 75 3.29 +/- 0.98 91.954% * 99.0351% (0.94 7.17 91.04) = 99.987% kept QG2 THR 10 - HN ASP- 75 11.82 +/- 1.07 3.521% * 0.1192% (0.41 0.02 0.02) = 0.005% HB3 LEU 57 - HN ASP- 75 15.01 +/- 1.02 1.590% * 0.2619% (0.89 0.02 0.02) = 0.005% QG2 THR 111 - HN ASP- 75 38.45 +/-13.92 0.556% * 0.2769% (0.94 0.02 0.02) = 0.002% HG13 ILE 48 - HN ASP- 75 17.65 +/- 2.18 1.413% * 0.0690% (0.24 0.02 0.02) = 0.001% QG2 THR 42 - HN ASP- 75 19.82 +/- 1.34 0.726% * 0.1138% (0.39 0.02 0.02) = 0.001% QG LYS+ 118 - HN ASP- 75 57.65 +/-18.79 0.239% * 0.1241% (0.42 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.02 A, kept. Peak 881 (0.76, 7.60, 117.07 ppm): 3 chemical-shift based assignments, quality = 0.722, support = 0.02, residual support = 0.02: QD1 LEU 61 - HN ASP- 75 14.73 +/- 3.18 29.218% * 45.1313% (0.94 0.02 0.02) = 40.628% kept QD2 LEU 35 - HN ASP- 75 12.11 +/- 1.90 39.471% * 25.6081% (0.53 0.02 0.02) = 31.143% kept QG2 ILE 48 - HN ASP- 75 13.11 +/- 1.33 31.312% * 29.2606% (0.61 0.02 0.02) = 28.229% kept Distance limit 5.28 A violated in 20 structures by 4.93 A, eliminated. Peak unassigned. Peak 882 (4.90, 7.60, 117.07 ppm): 2 chemical-shift based assignments, quality = 0.902, support = 0.02, residual support = 0.02: HA GLU- 60 - HN ASP- 75 16.34 +/- 1.67 73.922% * 86.6072% (0.94 0.02 0.02) = 94.827% kept HA ASP- 83 - HN ASP- 75 23.78 +/- 1.30 26.078% * 13.3928% (0.15 0.02 0.02) = 5.173% kept Distance limit 5.15 A violated in 20 structures by 10.84 A, eliminated. Peak unassigned. Peak 883 (0.95, 7.60, 117.07 ppm): 4 chemical-shift based assignments, quality = 0.936, support = 7.17, residual support = 91.0: HG3 ARG+ 74 - HN ASP- 75 3.56 +/- 1.11 94.413% * 99.5561% (0.94 7.17 91.04) = 99.990% kept HG LEU 57 - HN ASP- 75 14.84 +/- 1.18 2.395% * 0.2795% (0.94 0.02 0.02) = 0.007% QD1 LEU 37 - HN ASP- 75 16.94 +/- 1.25 1.533% * 0.0865% (0.29 0.02 0.02) = 0.001% QG2 VAL 43 - HN ASP- 75 16.48 +/- 1.34 1.659% * 0.0779% (0.26 0.02 0.02) = 0.001% Distance limit 4.81 A violated in 0 structures by 0.04 A, kept. Peak 884 (5.40, 7.60, 117.07 ppm): 2 chemical-shift based assignments, quality = 0.936, support = 5.46, residual support = 61.8: HA TYR 5 - HN ASP- 75 4.53 +/- 0.48 87.325% * 99.7322% (0.94 5.46 61.80) = 99.961% kept HA LYS+ 21 - HN ASP- 75 8.94 +/- 0.79 12.675% * 0.2678% (0.69 0.02 0.02) = 0.039% Distance limit 5.25 A violated in 0 structures by 0.01 A, kept. Peak 885 (4.78, 8.29, 117.00 ppm): 1 chemical-shift based assignment, quality = 0.145, support = 0.02, residual support = 0.02: HA GLN 49 - HN SER 103 25.59 +/- 6.02 100.000% *100.0000% (0.15 0.02 0.02) = 100.000% kept Distance limit 4.23 A violated in 20 structures by 21.35 A, eliminated. Peak unassigned. Peak 886 (8.30, 8.29, 117.00 ppm): 1 diagonal assignment: HN SER 103 - HN SER 103 (0.68) kept Peak 887 (3.84, 8.29, 117.00 ppm): 8 chemical-shift based assignments, quality = 0.938, support = 1.62, residual support = 4.96: O QB SER 103 - HN SER 103 2.34 +/- 0.16 98.461% * 99.5368% (0.94 10.0 1.62 4.96) = 99.999% kept HA1 GLY 64 - HN SER 103 28.92 +/- 8.45 0.181% * 0.1191% (0.91 1.0 0.02 0.02) = 0.000% HB THR 41 - HN SER 103 26.09 +/- 9.09 0.488% * 0.0343% (0.26 1.0 0.02 0.02) = 0.000% HD2 PRO 17 - HN SER 103 27.96 +/- 6.96 0.121% * 0.1210% (0.92 1.0 0.02 0.02) = 0.000% QB SER 95 - HN SER 103 17.03 +/- 2.33 0.357% * 0.0343% (0.26 1.0 0.02 0.02) = 0.000% HA VAL 39 - HN SER 103 26.85 +/- 9.13 0.211% * 0.0275% (0.21 1.0 0.02 0.02) = 0.000% HA LEU 31 - HN SER 103 27.75 +/- 8.39 0.122% * 0.0421% (0.32 1.0 0.02 0.02) = 0.000% QB SER 113 - HN SER 103 29.40 +/- 2.33 0.059% * 0.0848% (0.65 1.0 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 888 (4.43, 8.29, 117.00 ppm): 9 chemical-shift based assignments, quality = 0.635, support = 1.22, residual support = 3.68: O HA SER 103 - HN SER 103 2.88 +/- 0.03 37.278% * 80.8842% (0.79 10.0 1.31 4.96) = 72.654% kept O HA MET 102 - HN SER 103 2.43 +/- 0.23 61.405% * 18.4804% (0.23 10.0 1.00 0.27) = 27.343% kept HA TYR 77 - HN SER 103 29.23 +/- 9.74 0.344% * 0.1133% (0.72 1.0 0.02 0.02) = 0.001% HA TYR 107 - HN SER 103 14.62 +/- 1.11 0.301% * 0.1286% (0.82 1.0 0.02 0.02) = 0.001% HB THR 42 - HN SER 103 25.43 +/- 9.67 0.250% * 0.0839% (0.53 1.0 0.02 0.02) = 0.001% HA ASP- 30 - HN SER 103 28.55 +/- 8.62 0.086% * 0.1238% (0.79 1.0 0.02 0.02) = 0.000% HA GLN 56 - HN SER 103 27.97 +/- 7.70 0.220% * 0.0370% (0.23 1.0 0.02 0.02) = 0.000% HA1 GLY 59 - HN SER 103 27.08 +/- 6.95 0.090% * 0.0412% (0.26 1.0 0.02 0.02) = 0.000% HA SER 113 - HN SER 103 33.31 +/- 2.54 0.025% * 0.1076% (0.68 1.0 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 889 (4.63, 8.90, 116.98 ppm): 7 chemical-shift based assignments, quality = 0.526, support = 5.25, residual support = 24.0: O HA THR 42 - HN VAL 43 2.78 +/- 0.55 89.828% * 99.7341% (0.53 10.0 5.25 23.97) = 99.996% kept HA ARG+ 47 - HN VAL 43 7.73 +/- 0.90 5.294% * 0.0293% (0.15 1.0 0.02 0.02) = 0.002% HA PRO 17 - HN VAL 43 16.74 +/- 2.76 1.253% * 0.0682% (0.36 1.0 0.02 0.02) = 0.001% HA ASP- 15 - HN VAL 43 18.69 +/- 2.68 0.488% * 0.0844% (0.45 1.0 0.02 0.02) = 0.000% HA LEU 61 - HN VAL 43 11.02 +/- 3.03 2.281% * 0.0143% (0.08 1.0 0.02 0.02) = 0.000% HA SER 67 - HN VAL 43 15.83 +/- 1.40 0.726% * 0.0143% (0.08 1.0 0.02 0.02) = 0.000% HA TRP 117 - HN VAL 43 57.10 +/-17.26 0.128% * 0.0555% (0.29 1.0 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.07 A, kept. Peak 890 (8.89, 8.90, 116.98 ppm): 1 diagonal assignment: HN VAL 43 - HN VAL 43 (0.42) kept Peak 891 (0.99, 8.90, 116.98 ppm): 5 chemical-shift based assignments, quality = 0.382, support = 4.25, residual support = 23.8: QG2 VAL 43 - HN VAL 43 2.61 +/- 0.68 49.295% * 35.4681% (0.36 4.57 29.13) = 52.661% kept QG1 VAL 43 - HN VAL 43 3.34 +/- 0.52 30.052% * 31.3625% (0.31 4.62 29.13) = 28.388% kept QG2 THR 41 - HN VAL 43 4.38 +/- 0.81 19.064% * 32.9952% (0.55 2.81 1.12) = 18.946% kept QG1 VAL 38 - HN VAL 43 9.21 +/- 0.65 1.094% * 0.1075% (0.25 0.02 0.12) = 0.004% QG2 THR 106 - HN VAL 43 26.30 +/- 9.99 0.495% * 0.0667% (0.15 0.02 0.02) = 0.001% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 892 (3.70, 8.90, 116.98 ppm): 2 chemical-shift based assignments, quality = 0.445, support = 4.72, residual support = 29.1: O HA VAL 43 - HN VAL 43 2.77 +/- 0.04 98.864% * 99.9243% (0.45 10.0 4.72 29.13) = 99.999% kept HA2 GLY 59 - HN VAL 43 13.90 +/- 2.29 1.136% * 0.0757% (0.34 1.0 0.02 0.02) = 0.001% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 893 (4.42, 8.90, 116.98 ppm): 9 chemical-shift based assignments, quality = 0.425, support = 3.9, residual support = 24.0: HB THR 42 - HN VAL 43 3.03 +/- 0.51 93.141% * 96.7256% (0.42 3.90 23.97) = 99.971% kept HA ASP- 30 - HN VAL 43 10.92 +/- 1.22 2.491% * 0.4195% (0.36 0.02 0.02) = 0.012% HA TYR 107 - HN VAL 43 32.19 +/-12.06 0.731% * 0.6356% (0.55 0.02 0.02) = 0.005% HA1 GLY 59 - HN VAL 43 13.73 +/- 2.18 1.476% * 0.2907% (0.25 0.02 0.02) = 0.005% HA SER 103 - HN VAL 43 25.96 +/- 8.50 0.473% * 0.6258% (0.54 0.02 0.02) = 0.003% HA TYR 77 - HN VAL 43 19.69 +/- 1.33 0.479% * 0.3671% (0.31 0.02 0.02) = 0.002% HA GLN 56 - HN VAL 43 20.14 +/- 1.61 0.380% * 0.2666% (0.23 0.02 0.02) = 0.001% HA SER 113 - HN VAL 43 46.55 +/-15.47 0.124% * 0.5815% (0.50 0.02 0.02) = 0.001% HA MET 102 - HN VAL 43 24.36 +/- 8.16 0.706% * 0.0878% (0.08 0.02 0.02) = 0.001% Distance limit 3.54 A violated in 0 structures by 0.04 A, kept. Peak 894 (2.09, 8.90, 116.98 ppm): 7 chemical-shift based assignments, quality = 0.337, support = 4.89, residual support = 29.1: O HB VAL 43 - HN VAL 43 2.34 +/- 0.29 94.122% * 99.5516% (0.34 10.0 4.89 29.13) = 99.997% kept HB2 LEU 28 - HN VAL 43 13.42 +/- 1.42 0.690% * 0.1584% (0.54 1.0 0.02 0.02) = 0.001% HB VAL 38 - HN VAL 43 9.07 +/- 0.85 2.166% * 0.0325% (0.11 1.0 0.02 0.12) = 0.001% HB2 LYS+ 34 - HN VAL 43 9.30 +/- 1.44 1.739% * 0.0325% (0.11 1.0 0.02 0.73) = 0.001% HB2 LEU 31 - HN VAL 43 11.42 +/- 0.83 1.000% * 0.0325% (0.11 1.0 0.02 0.02) = 0.000% HG3 GLN 56 - HN VAL 43 21.66 +/- 1.99 0.136% * 0.1638% (0.55 1.0 0.02 0.02) = 0.000% HB2 GLN 56 - HN VAL 43 21.05 +/- 1.86 0.147% * 0.0287% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 895 (8.03, 8.90, 116.98 ppm): 5 chemical-shift based assignments, quality = 0.499, support = 8.03, residual support = 39.7: T HN ASP- 44 - HN VAL 43 2.80 +/- 0.05 96.823% * 99.8398% (0.50 10.00 8.03 39.70) = 99.998% kept HN LYS+ 109 - HN VAL 43 34.64 +/-13.84 1.984% * 0.0499% (0.25 1.00 0.02 0.02) = 0.001% HN LYS+ 92 - HN VAL 43 18.06 +/- 3.65 0.687% * 0.0630% (0.31 1.00 0.02 0.02) = 0.000% HN ALA 24 - HN VAL 43 18.48 +/- 1.32 0.365% * 0.0278% (0.14 1.00 0.02 0.02) = 0.000% HN VAL 114 - HN VAL 43 48.29 +/-15.65 0.141% * 0.0195% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 896 (1.19, 8.90, 116.98 ppm): 5 chemical-shift based assignments, quality = 0.425, support = 5.25, residual support = 23.9: QG2 THR 42 - HN VAL 43 3.15 +/- 0.76 77.659% * 98.8243% (0.42 5.25 23.97) = 99.884% kept HG13 ILE 48 - HN VAL 43 6.64 +/- 2.05 16.981% * 0.4545% (0.51 0.02 0.02) = 0.100% kept QG2 THR 10 - HN VAL 43 10.26 +/- 2.11 4.271% * 0.2541% (0.29 0.02 0.02) = 0.014% HB3 LEU 57 - HN VAL 43 16.26 +/- 1.80 1.044% * 0.1096% (0.12 0.02 0.02) = 0.001% QG LYS+ 118 - HN VAL 43 54.22 +/-15.06 0.045% * 0.3575% (0.40 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 897 (7.74, 8.90, 116.98 ppm): 1 chemical-shift based assignment, quality = 0.445, support = 0.02, residual support = 0.732: HN LYS+ 34 - HN VAL 43 7.63 +/- 1.00 100.000% *100.0000% (0.45 0.02 0.73) = 100.000% kept Distance limit 5.02 A violated in 17 structures by 2.61 A, eliminated. Peak unassigned. Peak 898 (2.76, 8.90, 116.98 ppm): 4 chemical-shift based assignments, quality = 0.555, support = 4.71, residual support = 35.1: HG2 GLU- 36 - HN VAL 43 3.76 +/- 1.06 92.228% * 99.3494% (0.55 4.72 35.09) = 99.981% kept QB ASN 88 - HN VAL 43 12.19 +/- 2.33 5.806% * 0.2391% (0.31 0.02 0.02) = 0.015% HB2 TYR 5 - HN VAL 43 17.49 +/- 1.30 1.217% * 0.1893% (0.25 0.02 0.02) = 0.003% HB2 ASP- 6 - HN VAL 43 20.69 +/- 1.47 0.749% * 0.2222% (0.29 0.02 0.02) = 0.002% Distance limit 4.97 A violated in 0 structures by 0.01 A, kept. Peak 899 (2.21, 8.90, 116.98 ppm): 14 chemical-shift based assignments, quality = 0.518, support = 5.24, residual support = 35.0: HG3 GLU- 36 - HN VAL 43 3.30 +/- 0.69 72.846% * 89.3716% (0.53 5.30 35.09) = 97.971% kept HG2 MET 46 - HN VAL 43 6.59 +/- 1.03 14.960% * 8.8729% (0.11 2.51 31.78) = 1.997% kept HG2 GLN 49 - HN VAL 43 11.40 +/- 1.97 2.327% * 0.2590% (0.40 0.02 0.02) = 0.009% HG2 PRO 23 - HN VAL 43 13.84 +/- 1.61 1.440% * 0.3293% (0.51 0.02 0.02) = 0.007% QG GLU- 89 - HN VAL 43 12.87 +/- 1.71 2.082% * 0.1339% (0.21 0.02 0.02) = 0.004% HB2 MET 26 - HN VAL 43 16.09 +/- 1.94 1.066% * 0.1339% (0.21 0.02 0.02) = 0.002% QG GLU- 94 - HN VAL 43 18.83 +/- 4.64 1.045% * 0.1217% (0.19 0.02 0.02) = 0.002% HG LEU 68 - HN VAL 43 16.29 +/- 2.05 0.891% * 0.1339% (0.21 0.02 0.02) = 0.002% HB2 LEU 68 - HN VAL 43 17.12 +/- 1.40 0.712% * 0.0992% (0.15 0.02 0.02) = 0.001% HG3 GLU- 19 - HN VAL 43 18.93 +/- 2.42 0.567% * 0.0992% (0.15 0.02 0.02) = 0.001% HG3 GLU- 3 - HN VAL 43 22.22 +/- 2.04 0.328% * 0.1599% (0.25 0.02 0.02) = 0.001% HG2 GLU- 3 - HN VAL 43 22.33 +/- 2.01 0.324% * 0.1599% (0.25 0.02 0.02) = 0.001% QG GLU- 101 - HN VAL 43 21.53 +/- 6.72 0.663% * 0.0706% (0.11 0.02 0.02) = 0.001% QG GLU- 98 - HN VAL 43 20.08 +/- 5.87 0.751% * 0.0550% (0.09 0.02 0.02) = 0.001% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 900 (1.78, 8.90, 116.98 ppm): 9 chemical-shift based assignments, quality = 0.443, support = 0.02, residual support = 0.02: HB2 LEU 61 - HN VAL 43 10.19 +/- 3.43 26.636% * 18.0480% (0.55 0.02 0.02) = 42.406% kept HD2 LYS+ 20 - HN VAL 43 12.75 +/- 1.92 13.183% * 18.2497% (0.55 0.02 0.02) = 21.223% kept QG2 THR 10 - HN VAL 43 10.26 +/- 2.11 23.762% * 4.7824% (0.14 0.02 0.02) = 10.025% kept QD1 LEU 71 - HN VAL 43 13.13 +/- 2.01 12.100% * 6.2807% (0.19 0.02 0.02) = 6.704% kept HB3 LYS+ 58 - HN VAL 43 17.07 +/- 1.64 6.110% * 9.0452% (0.27 0.02 0.02) = 4.876% kept HB3 LYS+ 66 - HN VAL 43 19.00 +/- 1.37 3.046% * 18.0480% (0.55 0.02 0.02) = 4.850% kept QB GLU- 3 - HN VAL 43 19.53 +/- 1.26 3.248% * 14.7437% (0.45 0.02 0.02) = 4.224% kept QB LYS+ 109 - HN VAL 43 31.81 +/-12.39 6.280% * 5.6830% (0.17 0.02 0.02) = 3.148% kept QB ARG+ 78 - HN VAL 43 15.58 +/- 1.40 5.635% * 5.1194% (0.15 0.02 0.02) = 2.545% kept Distance limit 4.79 A violated in 16 structures by 2.73 A, eliminated. Peak unassigned. Peak 901 (3.91, 8.90, 116.98 ppm): 8 chemical-shift based assignments, quality = 0.102, support = 2.09, residual support = 16.5: HB3 SER 45 - HN VAL 43 7.15 +/- 0.77 23.761% * 79.2034% (0.08 2.33 18.37) = 89.607% kept HA LYS+ 33 - HN VAL 43 5.23 +/- 0.89 49.491% * 2.8477% (0.31 0.02 0.02) = 6.711% kept HA VAL 38 - HN VAL 43 9.75 +/- 0.85 9.594% * 3.2539% (0.36 0.02 0.12) = 1.486% kept QA GLY 86 - HN VAL 43 12.04 +/- 1.98 8.328% * 1.8878% (0.21 0.02 0.02) = 0.749% kept HB3 SER 27 - HN VAL 43 14.24 +/- 1.70 2.826% * 5.0188% (0.55 0.02 0.02) = 0.675% kept HD3 PRO 23 - HN VAL 43 13.40 +/- 1.22 3.457% * 3.4551% (0.38 0.02 0.02) = 0.569% kept HA2 GLY 76 - HN VAL 43 21.17 +/- 1.30 0.851% * 3.6525% (0.40 0.02 0.02) = 0.148% kept HA LEU 68 - HN VAL 43 16.71 +/- 1.43 1.691% * 0.6807% (0.08 0.02 0.02) = 0.055% Distance limit 5.29 A violated in 0 structures by 0.13 A, kept. Peak 904 (0.97, 8.03, 116.98 ppm): 6 chemical-shift based assignments, quality = 0.524, support = 4.96, residual support = 28.5: QG2 VAL 43 - HN ASP- 44 4.16 +/- 0.25 29.071% * 59.9107% (0.61 5.84 39.70) = 57.095% kept QG2 THR 41 - HN ASP- 44 4.20 +/- 0.67 31.170% * 29.4595% (0.54 3.24 2.40) = 30.102% kept QG1 VAL 43 - HN ASP- 44 3.84 +/- 0.58 37.074% * 10.5326% (0.12 5.08 39.70) = 12.801% kept QG1 VAL 38 - HN ASP- 44 10.17 +/- 1.05 1.947% * 0.0283% (0.08 0.02 0.02) = 0.002% HG LEU 57 - HN ASP- 44 15.60 +/- 1.92 0.609% * 0.0367% (0.11 0.02 0.02) = 0.001% HG3 ARG+ 74 - HN ASP- 44 24.97 +/- 1.50 0.128% * 0.0323% (0.10 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.09 A, kept. Peak 905 (4.45, 8.03, 116.98 ppm): 5 chemical-shift based assignments, quality = 0.232, support = 4.62, residual support = 39.0: O HA ASP- 44 - HN ASP- 44 2.68 +/- 0.05 97.749% * 99.3208% (0.23 10.0 4.62 38.97) = 99.996% kept HA MET 102 - HN ASP- 44 24.07 +/- 8.85 0.686% * 0.2594% (0.61 1.0 0.02 0.02) = 0.002% HA ASP- 30 - HN ASP- 44 13.29 +/- 1.25 0.890% * 0.1818% (0.43 1.0 0.02 0.02) = 0.002% HA TYR 77 - HN ASP- 44 21.40 +/- 1.15 0.197% * 0.2022% (0.47 1.0 0.02 0.02) = 0.000% HA TYR 107 - HN ASP- 44 32.17 +/-12.13 0.479% * 0.0358% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 906 (8.89, 8.03, 116.98 ppm): 2 chemical-shift based assignments, quality = 0.473, support = 8.03, residual support = 39.7: T HN VAL 43 - HN ASP- 44 2.80 +/- 0.05 99.637% * 99.9709% (0.47 10.00 8.03 39.70) = 100.000% kept HN LEU 7 - HN ASP- 44 18.54 +/- 1.15 0.363% * 0.0291% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 907 (3.70, 8.03, 116.98 ppm): 2 chemical-shift based assignments, quality = 0.517, support = 5.99, residual support = 39.7: O HA VAL 43 - HN ASP- 44 3.33 +/- 0.08 98.263% * 99.9226% (0.52 10.0 5.99 39.70) = 99.999% kept HA2 GLY 59 - HN ASP- 44 15.27 +/- 2.34 1.737% * 0.0774% (0.40 1.0 0.02 0.02) = 0.001% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 908 (2.56, 8.03, 116.98 ppm): 4 chemical-shift based assignments, quality = 0.555, support = 5.35, residual support = 39.0: O HB3 ASP- 44 - HN ASP- 44 3.00 +/- 0.38 96.990% * 99.8474% (0.56 10.0 5.35 38.97) = 99.998% kept HB2 ASP- 90 - HN ASP- 44 15.67 +/- 3.32 1.664% * 0.0630% (0.35 1.0 0.02 0.02) = 0.001% QG MET 18 - HN ASP- 44 14.67 +/- 1.32 1.010% * 0.0675% (0.38 1.0 0.02 0.02) = 0.001% HB3 TYR 5 - HN ASP- 44 20.67 +/- 1.16 0.335% * 0.0220% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.02 A, kept. Peak 909 (2.71, 8.03, 116.98 ppm): 3 chemical-shift based assignments, quality = 0.401, support = 4.76, residual support = 39.0: O HB2 ASP- 44 - HN ASP- 44 2.20 +/- 0.18 98.768% * 99.7135% (0.40 10.0 4.76 38.97) = 99.998% kept HB2 ASP- 93 - HN ASP- 44 18.47 +/- 4.98 1.079% * 0.1528% (0.61 1.0 0.02 0.02) = 0.002% HB3 PHE 51 - HN ASP- 44 19.48 +/- 1.38 0.154% * 0.1337% (0.54 1.0 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 910 (2.08, 8.03, 116.98 ppm): 6 chemical-shift based assignments, quality = 0.555, support = 4.98, residual support = 39.7: HB VAL 43 - HN ASP- 44 3.76 +/- 0.23 89.989% * 98.7312% (0.56 4.98 39.70) = 99.975% kept HB VAL 38 - HN ASP- 44 10.32 +/- 1.12 5.283% * 0.1983% (0.28 0.02 0.02) = 0.012% HB2 LEU 28 - HN ASP- 44 15.37 +/- 1.35 1.691% * 0.3211% (0.45 0.02 0.02) = 0.006% HB2 LEU 31 - HN ASP- 44 13.73 +/- 0.91 2.028% * 0.1983% (0.28 0.02 0.02) = 0.005% HG3 GLN 56 - HN ASP- 44 22.77 +/- 2.15 0.478% * 0.3694% (0.52 0.02 0.02) = 0.002% HB2 GLN 56 - HN ASP- 44 22.13 +/- 2.24 0.531% * 0.1818% (0.25 0.02 0.02) = 0.001% Distance limit 3.71 A violated in 0 structures by 0.11 A, kept. Peak 911 (8.02, 8.03, 116.98 ppm): 1 diagonal assignment: HN ASP- 44 - HN ASP- 44 (0.52) kept Peak 912 (7.78, 8.03, 116.98 ppm): 3 chemical-shift based assignments, quality = 0.572, support = 8.76, residual support = 44.8: T HN SER 45 - HN ASP- 44 2.83 +/- 0.11 80.382% * 46.8735% (0.57 10.00 9.32 48.76) = 91.297% kept T HN GLU- 36 - HN ASP- 44 7.05 +/- 0.93 6.320% * 49.7720% (0.61 10.00 2.96 3.90) = 7.622% kept HN LEU 37 - HN ASP- 44 6.55 +/- 1.45 13.298% * 3.3544% (0.35 1.00 2.33 0.02) = 1.081% kept Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 913 (1.19, 8.03, 116.98 ppm): 7 chemical-shift based assignments, quality = 0.571, support = 4.57, residual support = 7.72: QG2 THR 42 - HN ASP- 44 3.91 +/- 0.55 79.961% * 98.5091% (0.57 4.57 7.72) = 99.907% kept HG13 ILE 48 - HN ASP- 44 7.93 +/- 1.78 12.564% * 0.4660% (0.62 0.02 0.02) = 0.074% QG2 THR 10 - HN ASP- 44 11.16 +/- 1.75 4.367% * 0.2344% (0.31 0.02 0.02) = 0.013% HB3 LEU 57 - HN ASP- 44 17.14 +/- 2.02 1.666% * 0.1753% (0.23 0.02 0.02) = 0.004% QG2 THR 111 - HN ASP- 44 33.99 +/-11.57 0.907% * 0.1040% (0.14 0.02 0.02) = 0.001% QG LYS+ 118 - HN ASP- 44 54.22 +/-14.76 0.162% * 0.4188% (0.56 0.02 0.02) = 0.001% HG2 ARG+ 74 - HN ASP- 44 24.98 +/- 1.44 0.373% * 0.0924% (0.12 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.04 A, kept. Peak 914 (7.24, 8.03, 116.98 ppm): 3 chemical-shift based assignments, quality = 0.572, support = 8.09, residual support = 33.9: HN MET 46 - HN ASP- 44 3.94 +/- 0.31 95.402% * 99.9058% (0.57 8.09 33.90) = 99.998% kept HN ASP- 63 - HN ASP- 44 13.46 +/- 1.59 3.212% * 0.0413% (0.10 0.02 0.02) = 0.001% QD PHE 16 - HN ASP- 44 17.08 +/- 1.73 1.386% * 0.0529% (0.12 0.02 0.02) = 0.001% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 915 (4.63, 8.03, 116.98 ppm): 7 chemical-shift based assignments, quality = 0.569, support = 3.33, residual support = 7.67: HA THR 42 - HN ASP- 44 3.54 +/- 0.25 84.233% * 92.0229% (0.57 3.35 7.72) = 99.268% kept HA ARG+ 47 - HN ASP- 44 7.83 +/- 0.62 8.394% * 6.5973% (0.19 0.72 0.02) = 0.709% kept HA PRO 17 - HN ASP- 44 17.70 +/- 2.58 1.872% * 0.4090% (0.43 0.02 0.02) = 0.010% HA ASP- 15 - HN ASP- 44 18.73 +/- 2.87 1.183% * 0.4973% (0.52 0.02 0.02) = 0.008% HA LEU 61 - HN ASP- 44 12.20 +/- 2.95 3.426% * 0.0919% (0.10 0.02 0.02) = 0.004% HA TRP 117 - HN ASP- 44 57.13 +/-16.86 0.215% * 0.2898% (0.30 0.02 0.02) = 0.001% HA SER 67 - HN ASP- 44 18.04 +/- 1.53 0.677% * 0.0919% (0.10 0.02 0.02) = 0.001% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 916 (3.88, 8.03, 116.98 ppm): 10 chemical-shift based assignments, quality = 0.558, support = 4.32, residual support = 42.4: HB3 SER 45 - HN ASP- 44 5.13 +/- 0.34 39.879% * 75.1132% (0.59 4.80 48.76) = 86.545% kept HB THR 41 - HN ASP- 44 6.26 +/- 0.85 24.680% * 12.9640% (0.33 1.49 2.40) = 9.244% kept HA LYS+ 33 - HN ASP- 44 7.71 +/- 0.83 13.611% * 10.3575% (0.52 0.75 0.02) = 4.073% kept HA VAL 38 - HN ASP- 44 10.54 +/- 1.53 5.412% * 0.2527% (0.47 0.02 0.02) = 0.040% HA VAL 39 - HN ASP- 44 9.77 +/- 1.16 6.245% * 0.2006% (0.38 0.02 0.02) = 0.036% HA1 GLY 108 - HN ASP- 44 33.96 +/-13.26 3.378% * 0.2648% (0.50 0.02 0.02) = 0.026% QB SER 95 - HN ASP- 44 18.57 +/- 5.50 3.781% * 0.1740% (0.33 0.02 0.02) = 0.019% HA LEU 68 - HN ASP- 44 18.84 +/- 1.48 0.832% * 0.3128% (0.59 0.02 0.02) = 0.008% HB3 SER 67 - HN ASP- 44 19.67 +/- 2.12 0.824% * 0.2868% (0.54 0.02 0.02) = 0.007% HB3 SER 27 - HN ASP- 44 16.57 +/- 1.78 1.359% * 0.0736% (0.14 0.02 0.02) = 0.003% Distance limit 5.07 A violated in 0 structures by 0.02 A, kept. Peak 917 (0.82, 8.03, 116.98 ppm): 9 chemical-shift based assignments, quality = 0.201, support = 1.36, residual support = 3.11: QG2 VAL 84 - HN ASP- 44 6.94 +/- 0.84 23.013% * 55.7360% (0.25 1.14 3.20) = 58.281% kept QG1 VAL 84 - HN ASP- 44 6.97 +/- 1.03 23.183% * 37.1060% (0.11 1.78 3.20) = 39.086% kept QD2 LEU 61 - HN ASP- 44 10.26 +/- 3.30 13.305% * 2.3038% (0.60 0.02 0.02) = 1.393% kept QG2 VAL 39 - HN ASP- 44 7.01 +/- 0.85 21.690% * 0.5315% (0.14 0.02 0.02) = 0.524% kept QG2 ILE 79 - HN ASP- 44 10.86 +/- 1.26 6.572% * 1.0703% (0.28 0.02 0.02) = 0.320% kept QD2 LEU 28 - HN ASP- 44 11.48 +/- 1.35 5.139% * 0.7368% (0.19 0.02 0.02) = 0.172% kept HG LEU 71 - HN ASP- 44 17.46 +/- 1.43 1.418% * 1.4479% (0.38 0.02 0.02) = 0.093% QG2 ILE 9 - HN ASP- 44 12.80 +/- 2.09 3.920% * 0.4724% (0.12 0.02 0.02) = 0.084% QD2 LEU 7 - HN ASP- 44 15.88 +/- 0.98 1.759% * 0.5953% (0.15 0.02 0.02) = 0.048% Distance limit 5.44 A violated in 0 structures by 0.18 A, kept. Peak 918 (2.22, 8.03, 116.98 ppm): 5 chemical-shift based assignments, quality = 0.342, support = 3.11, residual support = 17.1: HG3 GLU- 36 - HN ASP- 44 5.02 +/- 1.10 56.872% * 38.9864% (0.28 3.12 3.90) = 55.893% kept HG2 MET 46 - HN ASP- 44 6.90 +/- 0.83 29.291% * 59.4931% (0.43 3.11 33.90) = 43.929% kept QG GLU- 94 - HN ASP- 44 18.68 +/- 4.41 6.454% * 0.4838% (0.54 0.02 0.02) = 0.079% HG2 GLN 49 - HN ASP- 44 12.17 +/- 2.00 5.471% * 0.5529% (0.61 0.02 0.02) = 0.076% HG2 PRO 23 - HN ASP- 44 16.35 +/- 1.63 1.911% * 0.4838% (0.54 0.02 0.02) = 0.023% Distance limit 5.43 A violated in 0 structures by 0.06 A, kept. Peak 919 (3.08, 8.50, 116.80 ppm): 5 chemical-shift based assignments, quality = 0.872, support = 5.91, residual support = 153.8: O HB2 ASN 12 - HN ASN 12 3.14 +/- 0.55 78.587% * 99.7478% (0.87 10.0 5.91 153.81) = 99.978% kept HB2 PHE 91 - HN ASN 12 10.78 +/- 2.53 9.611% * 0.0883% (0.77 1.0 0.02 0.02) = 0.011% HD2 ARG+ 47 - HN ASN 12 8.52 +/- 2.06 8.953% * 0.0850% (0.74 1.0 0.02 0.02) = 0.010% HE2 LYS+ 34 - HN ASN 12 15.38 +/- 2.38 1.150% * 0.0535% (0.47 1.0 0.02 0.02) = 0.001% HB2 TYR 107 - HN ASN 12 32.13 +/-10.14 1.700% * 0.0254% (0.22 1.0 0.02 0.02) = 0.001% Distance limit 3.98 A violated in 0 structures by 0.01 A, kept. Peak 920 (1.10, 8.50, 116.80 ppm): 9 chemical-shift based assignments, quality = 0.842, support = 4.51, residual support = 27.4: QG2 THR 11 - HN ASN 12 3.43 +/- 0.67 59.244% * 76.8033% (0.88 4.68 28.72) = 93.422% kept QG2 THR 14 - HN ASN 12 5.13 +/- 0.84 24.780% * 7.1125% (0.30 1.26 13.27) = 3.619% kept QG2 THR 10 - HN ASN 12 6.48 +/- 0.54 9.524% * 15.0035% (0.26 3.11 1.95) = 2.934% kept HG3 LYS+ 20 - HN ASN 12 12.09 +/- 1.48 1.684% * 0.3302% (0.89 0.02 0.02) = 0.011% HB3 LYS+ 20 - HN ASN 12 12.04 +/- 1.49 1.668% * 0.1741% (0.47 0.02 0.02) = 0.006% HG3 LYS+ 32 - HN ASN 12 17.30 +/- 2.43 0.629% * 0.2871% (0.77 0.02 0.02) = 0.004% HG3 ARG+ 78 - HN ASN 12 11.78 +/- 2.02 1.819% * 0.0825% (0.22 0.02 0.02) = 0.003% QG2 THR 2 - HN ASN 12 21.18 +/- 1.26 0.303% * 0.1242% (0.33 0.02 0.02) = 0.001% HB3 LEU 68 - HN ASN 12 19.78 +/- 1.37 0.348% * 0.0825% (0.22 0.02 0.02) = 0.001% Distance limit 3.98 A violated in 0 structures by 0.01 A, kept. Peak 921 (2.82, 8.50, 116.80 ppm): 1 chemical-shift based assignment, quality = 0.872, support = 5.91, residual support = 153.8: O HB3 ASN 12 - HN ASN 12 3.16 +/- 0.61 100.000% *100.0000% (0.87 10.0 5.91 153.81) = 100.000% kept Distance limit 3.93 A violated in 0 structures by 0.01 A, kept. Peak 922 (5.12, 8.50, 116.80 ppm): 3 chemical-shift based assignments, quality = 0.888, support = 5.15, residual support = 28.7: O HA THR 11 - HN ASN 12 2.37 +/- 0.17 94.678% * 99.8691% (0.89 10.0 5.15 28.72) = 99.995% kept HA MET 46 - HN ASN 12 6.81 +/- 0.89 4.934% * 0.0898% (0.80 1.0 0.02 0.02) = 0.005% HA PHE 51 - HN ASN 12 15.30 +/- 1.12 0.388% * 0.0411% (0.37 1.0 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 923 (4.50, 8.50, 116.80 ppm): 10 chemical-shift based assignments, quality = 0.757, support = 5.03, residual support = 27.5: HB THR 11 - HN ASN 12 3.24 +/- 0.50 54.588% * 59.4600% (0.80 5.41 28.72) = 85.790% kept HA ALA 13 - HN ASN 12 4.95 +/- 0.51 17.343% * 17.3258% (0.30 4.14 30.28) = 7.942% kept HA ASP- 90 - HN ASN 12 8.36 +/- 2.77 14.810% * 8.1336% (0.71 0.83 0.34) = 3.184% kept HA THR 14 - HN ASN 12 6.45 +/- 0.65 8.145% * 14.2632% (0.84 1.23 13.27) = 3.071% kept HA ASP- 93 - HN ASN 12 14.54 +/- 2.82 0.879% * 0.2405% (0.87 0.02 0.02) = 0.006% HA SER 45 - HN ASN 12 10.09 +/- 1.50 2.522% * 0.0379% (0.14 0.02 0.02) = 0.003% HA MET 96 - HN ASN 12 19.40 +/- 3.30 0.329% * 0.2453% (0.89 0.02 0.02) = 0.002% HA THR 62 - HN ASN 12 18.06 +/- 2.09 0.387% * 0.1587% (0.58 0.02 0.02) = 0.002% HA LYS+ 20 - HN ASN 12 13.77 +/- 1.62 0.792% * 0.0430% (0.16 0.02 0.02) = 0.001% HA PRO 23 - HN ASN 12 21.30 +/- 1.07 0.205% * 0.0921% (0.33 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.06 A, kept. Peak 924 (4.81, 8.50, 116.80 ppm): 2 chemical-shift based assignments, quality = 0.399, support = 5.31, residual support = 153.8: O HA ASN 12 - HN ASN 12 2.63 +/- 0.20 98.691% * 99.8069% (0.40 10.0 5.31 153.81) = 99.997% kept HA GLN 49 - HN ASN 12 11.89 +/- 1.23 1.309% * 0.1931% (0.77 1.0 0.02 0.02) = 0.003% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 925 (0.68, 8.50, 116.80 ppm): 8 chemical-shift based assignments, quality = 0.575, support = 6.51, residual support = 51.2: QG1 VAL 82 - HN ASN 12 3.30 +/- 1.26 70.445% * 98.5687% (0.58 6.51 51.21) = 99.886% kept QD1 ILE 79 - HN ASN 12 10.26 +/- 1.67 7.140% * 0.8355% (0.20 0.16 0.02) = 0.086% QD1 ILE 48 - HN ASN 12 8.44 +/- 1.30 12.531% * 0.0722% (0.14 0.02 0.02) = 0.013% QD1 LEU 57 - HN ASN 12 10.77 +/- 1.49 4.560% * 0.1042% (0.20 0.02 0.02) = 0.007% QD1 LEU 31 - HN ASN 12 13.46 +/- 1.39 2.280% * 0.1167% (0.22 0.02 0.02) = 0.004% QG2 VAL 73 - HN ASN 12 15.64 +/- 2.88 1.549% * 0.1167% (0.22 0.02 0.02) = 0.003% QG2 VAL 4 - HN ASN 12 19.01 +/- 1.49 0.724% * 0.1042% (0.20 0.02 0.02) = 0.001% QG1 VAL 4 - HN ASN 12 18.98 +/- 0.96 0.772% * 0.0819% (0.16 0.02 0.02) = 0.001% Distance limit 4.27 A violated in 0 structures by 0.17 A, kept. Peak 926 (7.30, 8.50, 116.80 ppm): 4 chemical-shift based assignments, quality = 0.563, support = 4.55, residual support = 12.4: HN THR 14 - HN ASN 12 4.20 +/- 0.81 44.249% * 59.2070% (0.58 5.01 13.27) = 66.381% kept HE1 HIS 80 - HN ASN 12 5.73 +/- 2.78 32.590% * 40.6642% (0.54 3.67 10.65) = 33.578% kept QE PHE 91 - HN ASN 12 7.90 +/- 2.22 19.458% * 0.0724% (0.18 0.02 0.02) = 0.036% HN THR 41 - HN ASN 12 11.97 +/- 3.21 3.703% * 0.0564% (0.14 0.02 0.02) = 0.005% Distance limit 4.50 A violated in 0 structures by 0.05 A, kept. Peak 927 (0.89, 8.50, 116.80 ppm): 7 chemical-shift based assignments, quality = 0.523, support = 0.432, residual support = 1.12: QG1 VAL 39 - HN ASN 12 8.96 +/- 5.01 36.703% * 28.8614% (0.27 0.57 2.00) = 49.807% kept QG2 VAL 38 - HN ASN 12 10.41 +/- 3.42 16.364% * 53.0642% (0.88 0.32 0.28) = 40.828% kept QD1 LEU 50 - HN ASN 12 12.81 +/- 1.09 13.641% * 11.3721% (0.25 0.25 0.02) = 7.294% kept QD1 LEU 7 - HN ASN 12 12.77 +/- 1.04 14.584% * 1.6093% (0.43 0.02 0.02) = 1.104% kept QG1 VAL 73 - HN ASN 12 15.43 +/- 2.94 10.693% * 1.0205% (0.27 0.02 0.02) = 0.513% kept QG1 VAL 97 - HN ASN 12 16.68 +/- 2.91 7.279% * 1.0205% (0.27 0.02 0.02) = 0.349% kept QG1 VAL 114 - HN ASN 12 40.97 +/-12.13 0.736% * 3.0521% (0.82 0.02 0.02) = 0.106% kept Distance limit 5.01 A violated in 9 structures by 2.14 A, kept. Peak 928 (1.42, 8.50, 116.80 ppm): 9 chemical-shift based assignments, quality = 0.857, support = 4.08, residual support = 23.8: QB ALA 13 - HN ASN 12 4.52 +/- 0.44 59.589% * 53.9651% (0.86 4.40 30.28) = 77.175% kept QG2 THR 10 - HN ASN 12 6.48 +/- 0.54 22.551% * 39.4514% (0.89 3.11 1.95) = 21.351% kept HG13 ILE 9 - HN ASN 12 8.60 +/- 1.66 10.934% * 5.5350% (0.30 1.28 1.39) = 1.452% kept HG2 LYS+ 58 - HN ASN 12 17.25 +/- 1.15 1.151% * 0.2534% (0.89 0.02 0.02) = 0.007% HG2 ARG+ 78 - HN ASN 12 12.44 +/- 2.00 3.559% * 0.0633% (0.22 0.02 0.02) = 0.005% QB ALA 65 - HN ASN 12 20.70 +/- 1.68 0.697% * 0.1745% (0.61 0.02 0.02) = 0.003% HG3 LYS+ 66 - HN ASN 12 24.91 +/- 1.44 0.393% * 0.2490% (0.87 0.02 0.02) = 0.002% HG2 LYS+ 66 - HN ASN 12 25.69 +/- 1.88 0.378% * 0.2518% (0.88 0.02 0.02) = 0.002% HB2 ARG+ 74 - HN ASN 12 20.27 +/- 1.28 0.748% * 0.0566% (0.20 0.02 0.02) = 0.001% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 929 (8.49, 8.50, 116.80 ppm): 1 diagonal assignment: HN ASN 12 - HN ASN 12 (0.80) kept Peak 930 (4.30, 8.50, 116.80 ppm): 8 chemical-shift based assignments, quality = 0.841, support = 3.21, residual support = 51.2: HA VAL 82 - HN ASN 12 3.59 +/- 1.03 93.721% * 97.7630% (0.84 3.21 51.21) = 99.979% kept HA ASP- 55 - HN ASN 12 15.61 +/- 1.62 1.946% * 0.3647% (0.50 0.02 0.02) = 0.008% HA SER 95 - HN ASN 12 19.09 +/- 2.86 1.115% * 0.3389% (0.47 0.02 0.02) = 0.004% HB2 SER 27 - HN ASN 12 22.80 +/- 1.61 0.548% * 0.5588% (0.77 0.02 0.02) = 0.003% HA ASP- 75 - HN ASN 12 19.77 +/- 1.22 0.849% * 0.2197% (0.30 0.02 0.02) = 0.002% HA LYS+ 109 - HN ASN 12 36.87 +/-11.68 0.330% * 0.3907% (0.54 0.02 0.02) = 0.001% HB THR 62 - HN ASN 12 17.43 +/- 2.61 1.278% * 0.0994% (0.14 0.02 0.02) = 0.001% HA THR 111 - HN ASN 12 41.71 +/-12.88 0.213% * 0.2648% (0.37 0.02 0.02) = 0.001% Distance limit 4.44 A violated in 0 structures by 0.08 A, kept. Peak 931 (4.26, 8.42, 116.59 ppm): 8 chemical-shift based assignments, quality = 0.57, support = 3.27, residual support = 12.1: O HA GLU- 94 - HN SER 95 3.14 +/- 0.41 94.355% * 99.4277% (0.57 10.0 3.27 12.09) = 99.994% kept HA LEU 71 - HN SER 95 25.23 +/- 7.38 1.962% * 0.1483% (0.85 1.0 0.02 0.02) = 0.003% HB THR 62 - HN SER 95 21.50 +/- 7.43 1.349% * 0.0932% (0.53 1.0 0.02 0.02) = 0.001% HA LEU 35 - HN SER 95 20.87 +/- 6.02 0.970% * 0.1175% (0.67 1.0 0.02 0.02) = 0.001% HA GLU- 101 - HN SER 95 15.42 +/- 1.85 0.950% * 0.0474% (0.27 1.0 0.02 0.02) = 0.000% HA MET 26 - HN SER 95 29.27 +/- 6.59 0.253% * 0.0994% (0.57 1.0 0.02 0.02) = 0.000% HA THR 111 - HN SER 95 39.66 +/- 7.03 0.065% * 0.0427% (0.24 1.0 0.02 0.02) = 0.000% HA LYS+ 109 - HN SER 95 34.46 +/- 6.02 0.096% * 0.0237% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 933 (8.16, 8.42, 116.59 ppm): 11 chemical-shift based assignments, quality = 0.463, support = 2.8, residual support = 8.43: HN MET 96 - HN SER 95 3.02 +/- 0.56 89.999% * 93.3229% (0.46 2.80 8.44) = 99.934% kept HN LYS+ 99 - HN SER 95 9.65 +/- 1.40 4.312% * 0.7685% (0.53 0.02 0.02) = 0.039% HN TYR 100 - HN SER 95 12.71 +/- 1.76 1.925% * 0.3523% (0.24 0.02 0.02) = 0.008% HN GLY 64 - HN SER 95 24.87 +/- 7.65 1.227% * 0.3160% (0.22 0.02 0.02) = 0.005% HN GLY 87 - HN SER 95 16.81 +/- 3.42 0.965% * 0.3523% (0.24 0.02 0.02) = 0.004% HN TYR 107 - HN SER 95 28.79 +/- 5.10 0.191% * 1.2643% (0.88 0.02 0.02) = 0.003% HN GLY 86 - HN SER 95 18.04 +/- 3.64 0.728% * 0.3160% (0.22 0.02 0.02) = 0.003% HN LEU 31 - HN SER 95 24.24 +/- 6.13 0.435% * 0.2821% (0.20 0.02 0.02) = 0.001% HN GLY 108 - HN SER 95 31.23 +/- 5.40 0.139% * 0.7685% (0.53 0.02 0.02) = 0.001% HN SER 113 - HN SER 95 43.76 +/- 7.95 0.050% * 1.1986% (0.83 0.02 0.02) = 0.001% HN ALA 116 - HN SER 95 52.08 +/- 9.16 0.029% * 1.0584% (0.74 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 934 (4.78, 8.42, 116.59 ppm): 1 chemical-shift based assignment, quality = 0.196, support = 0.02, residual support = 0.02: HA GLN 49 - HN SER 95 19.39 +/- 5.67 100.000% *100.0000% (0.20 0.02 0.02) = 100.000% kept Distance limit 4.60 A violated in 20 structures by 14.79 A, eliminated. Peak unassigned. Peak 935 (8.42, 8.42, 116.59 ppm): 1 diagonal assignment: HN SER 95 - HN SER 95 (0.88) kept Peak 936 (3.86, 8.42, 116.59 ppm): 10 chemical-shift based assignments, quality = 0.833, support = 2.88, residual support = 3.52: O QB SER 95 - HN SER 95 2.82 +/- 0.31 89.568% * 99.4084% (0.83 10.0 2.88 3.52) = 99.992% kept HD2 PRO 17 - HN SER 95 20.55 +/- 6.78 5.499% * 0.0595% (0.50 1.0 0.02 0.02) = 0.004% HB THR 41 - HN SER 95 21.45 +/- 6.51 1.498% * 0.0994% (0.83 1.0 0.02 0.02) = 0.002% HA VAL 39 - HN SER 95 21.41 +/- 7.83 1.162% * 0.0942% (0.79 1.0 0.02 0.02) = 0.001% HB3 SER 45 - HN SER 95 19.65 +/- 4.74 0.974% * 0.0553% (0.46 1.0 0.02 0.02) = 0.001% QB SER 103 - HN SER 95 18.32 +/- 2.11 0.417% * 0.0512% (0.43 1.0 0.02 0.02) = 0.000% HA LEU 68 - HN SER 95 25.21 +/- 6.24 0.301% * 0.0553% (0.46 1.0 0.02 0.02) = 0.000% HB3 SER 67 - HN SER 95 27.78 +/- 6.72 0.187% * 0.0680% (0.57 1.0 0.02 0.02) = 0.000% HA1 GLY 64 - HN SER 95 25.75 +/- 7.33 0.287% * 0.0324% (0.27 1.0 0.02 0.02) = 0.000% HA1 GLY 108 - HN SER 95 31.85 +/- 6.00 0.108% * 0.0763% (0.64 1.0 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 937 (1.91, 8.42, 116.59 ppm): 8 chemical-shift based assignments, quality = 0.88, support = 3.26, residual support = 12.1: QB GLU- 94 - HN SER 95 3.39 +/- 0.72 83.568% * 97.6959% (0.88 3.27 12.09) = 99.948% kept HB3 GLU- 19 - HN SER 95 22.89 +/- 9.59 6.904% * 0.2912% (0.43 0.02 0.02) = 0.025% HB3 GLN 56 - HN SER 95 22.87 +/- 7.41 1.496% * 0.5522% (0.81 0.02 0.02) = 0.010% QB GLU- 89 - HN SER 95 12.45 +/- 2.25 4.114% * 0.0923% (0.14 0.02 0.02) = 0.005% HB2 LYS+ 66 - HN SER 95 27.48 +/- 7.49 0.611% * 0.5864% (0.86 0.02 0.02) = 0.004% HB3 LYS+ 33 - HN SER 95 23.39 +/- 5.60 0.535% * 0.4997% (0.74 0.02 0.02) = 0.003% QB GLU- 101 - HN SER 95 14.77 +/- 1.58 1.576% * 0.1492% (0.22 0.02 0.02) = 0.003% HB2 LEU 71 - HN SER 95 24.29 +/- 7.09 1.195% * 0.1332% (0.20 0.02 0.02) = 0.002% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 938 (2.09, 8.42, 116.59 ppm): 7 chemical-shift based assignments, quality = 0.624, support = 0.02, residual support = 0.02: HG3 GLN 56 - HN SER 95 22.51 +/- 8.02 16.617% * 28.2816% (0.86 0.02 0.02) = 32.724% kept HB VAL 43 - HN SER 95 20.12 +/- 4.98 19.658% * 19.8193% (0.60 0.02 0.02) = 27.129% kept HB2 LEU 28 - HN SER 95 24.63 +/- 7.15 8.579% * 26.6346% (0.81 0.02 0.02) = 15.911% kept HB VAL 38 - HN SER 95 21.67 +/- 7.15 17.385% * 7.1945% (0.22 0.02 0.02) = 8.709% kept HB2 GLN 56 - HN SER 95 22.36 +/- 7.57 15.374% * 6.4237% (0.20 0.02 0.02) = 6.877% kept HB2 LEU 31 - HN SER 95 23.26 +/- 6.26 8.961% * 7.1945% (0.22 0.02 0.02) = 4.489% kept HB2 LYS+ 34 - HN SER 95 22.41 +/- 6.00 13.426% * 4.4519% (0.14 0.02 0.02) = 4.162% kept Distance limit 5.04 A violated in 19 structures by 8.97 A, eliminated. Peak unassigned. Peak 939 (2.69, 8.42, 116.59 ppm): 4 chemical-shift based assignments, quality = 0.605, support = 3.22, residual support = 8.86: HB2 ASP- 93 - HN SER 95 4.20 +/- 0.81 92.097% * 98.5624% (0.60 3.22 8.86) = 99.951% kept HB2 ASP- 44 - HN SER 95 20.78 +/- 5.54 3.644% * 0.8881% (0.88 0.02 0.02) = 0.036% HB3 PHE 51 - HN SER 95 21.34 +/- 6.34 3.421% * 0.2747% (0.27 0.02 0.02) = 0.010% HB2 ASP- 75 - HN SER 95 28.08 +/- 7.24 0.837% * 0.2747% (0.27 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 940 (0.91, 8.31, 116.54 ppm): 6 chemical-shift based assignments, quality = 0.845, support = 6.61, residual support = 88.1: QG1 VAL 39 - HN VAL 39 2.48 +/- 0.41 58.071% * 47.7372% (0.98 6.39 99.53) = 74.087% kept QG2 VAL 38 - HN VAL 39 3.10 +/- 0.45 34.762% * 23.1393% (0.41 7.51 61.58) = 21.497% kept QD1 LEU 37 - HN VAL 39 5.83 +/- 0.65 5.730% * 28.7982% (0.64 5.94 25.91) = 4.410% kept QG1 VAL 97 - HN VAL 39 18.66 +/- 6.54 0.735% * 0.1495% (0.98 0.02 0.02) = 0.003% QG1 VAL 73 - HN VAL 39 13.42 +/- 3.11 0.655% * 0.1495% (0.98 0.02 0.02) = 0.003% QG1 VAL 114 - HN VAL 39 42.04 +/-13.53 0.047% * 0.0262% (0.17 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 941 (1.89, 8.31, 116.54 ppm): 10 chemical-shift based assignments, quality = 0.911, support = 7.09, residual support = 99.5: O HB VAL 39 - HN VAL 39 2.48 +/- 0.32 88.937% * 99.4527% (0.91 10.0 7.09 99.53) = 99.992% kept QB GLU- 60 - HN VAL 39 11.83 +/- 2.65 4.596% * 0.0483% (0.44 1.0 0.02 0.02) = 0.003% QB GLU- 89 - HN VAL 39 13.69 +/- 3.93 1.818% * 0.1040% (0.95 1.0 0.02 0.02) = 0.002% HB3 LYS+ 33 - HN VAL 39 10.00 +/- 0.59 1.474% * 0.0610% (0.56 1.0 0.02 0.02) = 0.001% QB GLU- 98 - HN VAL 39 20.29 +/- 7.03 0.866% * 0.0863% (0.79 1.0 0.02 0.02) = 0.001% QB GLU- 101 - HN VAL 39 22.62 +/- 6.75 0.271% * 0.1077% (0.99 1.0 0.02 0.02) = 0.000% QB GLU- 94 - HN VAL 39 19.21 +/- 6.81 1.040% * 0.0269% (0.25 1.0 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN VAL 39 17.71 +/- 2.48 0.528% * 0.0240% (0.22 1.0 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN VAL 39 19.81 +/- 1.51 0.200% * 0.0524% (0.48 1.0 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN VAL 39 18.92 +/- 2.26 0.270% * 0.0367% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 942 (7.34, 8.31, 116.54 ppm): 5 chemical-shift based assignments, quality = 0.958, support = 9.85, residual support = 56.9: HN VAL 38 - HN VAL 39 2.43 +/- 0.17 67.982% * 62.2994% (0.97 10.56 61.58) = 86.565% kept HN THR 41 - HN VAL 39 3.90 +/- 0.25 18.373% * 32.3062% (0.93 5.67 29.70) = 12.132% kept HD22 ASN 12 - HN VAL 39 12.21 +/- 3.98 12.062% * 5.2815% (0.56 1.55 2.00) = 1.302% kept QE PHE 16 - HN VAL 39 13.49 +/- 4.26 0.893% * 0.0634% (0.52 0.02 0.02) = 0.001% HN THR 14 - HN VAL 39 13.82 +/- 3.97 0.691% * 0.0495% (0.41 0.02 0.02) = 0.001% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 943 (7.87, 8.31, 116.54 ppm): 3 chemical-shift based assignments, quality = 0.934, support = 9.27, residual support = 76.1: T HN GLY 40 - HN VAL 39 2.20 +/- 0.20 99.451% * 99.8655% (0.93 10.00 9.27 76.09) = 100.000% kept HN LYS+ 118 - HN VAL 39 59.94 +/-17.99 0.137% * 0.1019% (0.95 1.00 0.02 0.02) = 0.000% HN VAL 97 - HN VAL 39 22.05 +/- 7.34 0.412% * 0.0326% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 944 (3.88, 8.31, 116.54 ppm): 9 chemical-shift based assignments, quality = 0.725, support = 6.25, residual support = 88.4: O HA VAL 39 - HN VAL 39 2.90 +/- 0.04 53.947% * 56.3481% (0.79 10.0 6.16 99.53) = 71.295% kept O HA VAL 38 - HN VAL 39 3.53 +/- 0.03 29.851% * 39.8404% (0.56 10.0 6.62 61.58) = 27.893% kept HB THR 41 - HN VAL 39 5.39 +/- 0.81 9.971% * 3.4386% (0.72 1.0 1.35 29.70) = 0.804% kept HA LYS+ 33 - HN VAL 39 7.68 +/- 0.69 3.208% * 0.0455% (0.64 1.0 0.02 0.02) = 0.003% HB3 SER 45 - HN VAL 39 10.82 +/- 1.40 1.321% * 0.0704% (0.99 1.0 0.02 0.02) = 0.002% HA1 GLY 108 - HN VAL 39 35.51 +/-13.59 0.513% * 0.0666% (0.93 1.0 0.02 0.02) = 0.001% QB SER 95 - HN VAL 39 19.32 +/- 6.37 0.516% * 0.0511% (0.72 1.0 0.02 0.02) = 0.001% HB3 SER 67 - HN VAL 39 17.40 +/- 2.60 0.343% * 0.0690% (0.97 1.0 0.02 0.02) = 0.001% HA LEU 68 - HN VAL 39 16.23 +/- 1.34 0.330% * 0.0704% (0.99 1.0 0.02 0.02) = 0.001% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 945 (2.06, 8.31, 116.54 ppm): 7 chemical-shift based assignments, quality = 0.952, support = 6.99, residual support = 61.6: HB VAL 38 - HN VAL 39 3.29 +/- 0.23 77.002% * 98.9854% (0.95 7.00 61.58) = 99.958% kept HB VAL 43 - HN VAL 39 8.43 +/- 1.89 8.372% * 0.1660% (0.56 0.02 0.02) = 0.018% QG MET 96 - HN VAL 39 20.01 +/- 6.67 8.313% * 0.0815% (0.27 0.02 0.02) = 0.009% HB2 LEU 31 - HN VAL 39 11.37 +/- 1.04 2.018% * 0.2830% (0.95 0.02 0.02) = 0.007% HG3 GLN 49 - HN VAL 39 11.80 +/- 2.08 2.777% * 0.1315% (0.44 0.02 0.02) = 0.005% HB2 GLN 56 - HN VAL 39 19.94 +/- 2.57 0.536% * 0.2874% (0.97 0.02 0.02) = 0.002% HB VAL 97 - HN VAL 39 23.17 +/- 7.41 0.982% * 0.0653% (0.22 0.02 0.02) = 0.001% Distance limit 3.46 A violated in 0 structures by 0.03 A, kept. Peak 946 (1.93, 8.31, 116.54 ppm): 7 chemical-shift based assignments, quality = 0.397, support = 0.311, residual support = 0.778: HB2 MET 46 - HN VAL 39 8.03 +/- 2.32 40.833% * 40.8545% (0.27 0.38 0.99) = 78.497% kept HB3 GLU- 19 - HN VAL 39 15.43 +/- 4.61 7.494% * 40.0116% (0.98 0.10 0.02) = 14.110% kept HB2 LEU 71 - HN VAL 39 15.92 +/- 2.04 8.604% * 7.2268% (0.91 0.02 0.02) = 2.926% kept QB GLU- 94 - HN VAL 39 19.21 +/- 6.81 10.336% * 3.2185% (0.41 0.02 0.02) = 1.565% kept HB3 LYS+ 33 - HN VAL 39 10.00 +/- 0.59 23.447% * 1.2079% (0.15 0.02 0.02) = 1.333% kept HB3 GLN 56 - HN VAL 39 20.09 +/- 2.00 4.123% * 5.0644% (0.64 0.02 0.02) = 0.983% kept HB2 LYS+ 66 - HN VAL 39 18.92 +/- 2.26 5.163% * 2.4163% (0.30 0.02 0.02) = 0.587% kept Distance limit 4.79 A violated in 14 structures by 2.35 A, kept. Not enough support, support cutoff is 0.39 Peak unassigned. Peak 947 (1.74, 8.31, 116.54 ppm): 12 chemical-shift based assignments, quality = 0.85, support = 5.88, residual support = 24.0: HB2 LEU 37 - HN VAL 39 5.27 +/- 0.16 28.648% * 67.8606% (0.98 6.48 25.91) = 76.200% kept HG LEU 37 - HN VAL 39 5.79 +/- 0.76 23.780% * 17.3637% (0.30 5.36 25.91) = 16.185% kept HD2 LYS+ 34 - HN VAL 39 8.37 +/- 1.91 12.915% * 8.3280% (0.91 0.86 0.02) = 4.216% kept QG2 THR 10 - HN VAL 39 8.88 +/- 3.87 19.689% * 3.8318% (0.34 1.07 0.97) = 2.957% kept HD2 LYS+ 33 - HN VAL 39 10.18 +/- 1.67 5.615% * 1.7792% (0.37 0.45 0.02) = 0.392% kept QD1 LEU 71 - HN VAL 39 13.43 +/- 2.68 3.437% * 0.1272% (0.60 0.02 0.02) = 0.017% QB ARG+ 78 - HN VAL 39 13.83 +/- 2.34 1.952% * 0.1441% (0.68 0.02 0.02) = 0.011% HB3 LEU 71 - HN VAL 39 16.48 +/- 2.09 1.191% * 0.1882% (0.89 0.02 0.02) = 0.009% HB3 LYS+ 58 - HN VAL 39 16.62 +/- 1.97 1.074% * 0.1479% (0.70 0.02 0.02) = 0.006% QB LYS+ 109 - HN VAL 39 33.19 +/-12.42 1.127% * 0.1357% (0.64 0.02 0.02) = 0.006% QB LYS+ 119 - HN VAL 39 56.71 +/-15.99 0.312% * 0.0467% (0.22 0.02 0.02) = 0.001% QB LYS+ 120 - HN VAL 39 59.80 +/-16.19 0.260% * 0.0467% (0.22 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.14 A, kept. Peak 948 (1.09, 8.31, 116.54 ppm): 5 chemical-shift based assignments, quality = 0.519, support = 0.643, residual support = 0.558: QG2 THR 10 - HN VAL 39 8.88 +/- 3.87 22.071% * 38.3715% (0.26 1.07 0.97) = 49.983% kept HG3 LYS+ 32 - HN VAL 39 11.14 +/- 1.50 21.233% * 18.0913% (0.91 0.14 0.02) = 22.670% kept QG2 THR 11 - HN VAL 39 10.77 +/- 3.92 9.866% * 34.9331% (0.72 0.35 0.34) = 20.340% kept HG3 LYS+ 20 - HN VAL 39 10.14 +/- 3.99 10.382% * 7.4766% (0.60 0.09 0.02) = 4.581% kept QB ALA 81 - HN VAL 39 6.83 +/- 3.33 36.447% * 1.1275% (0.41 0.02 0.02) = 2.425% kept Distance limit 4.71 A violated in 5 structures by 1.32 A, kept. Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 949 (7.78, 8.31, 116.54 ppm): 3 chemical-shift based assignments, quality = 0.777, support = 7.34, residual support = 24.8: T HN LEU 37 - HN VAL 39 4.05 +/- 0.16 56.648% * 68.7648% (0.75 10.00 7.34 25.91) = 77.918% kept HN GLU- 36 - HN VAL 39 4.66 +/- 0.28 37.602% * 29.0193% (0.86 1.00 7.44 21.04) = 21.827% kept HN SER 45 - HN VAL 39 9.04 +/- 0.85 5.750% * 2.2159% (0.98 1.00 0.49 0.02) = 0.255% kept Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 950 (3.74, 8.31, 116.54 ppm): 2 chemical-shift based assignments, quality = 0.825, support = 5.31, residual support = 76.1: HA2 GLY 40 - HN VAL 39 4.83 +/- 0.17 98.771% * 99.9108% (0.82 5.31 76.09) = 99.999% kept HA2 GLY 53 - HN VAL 39 21.20 +/- 1.48 1.229% * 0.0892% (0.20 0.02 0.02) = 0.001% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 951 (1.36, 8.31, 116.54 ppm): 10 chemical-shift based assignments, quality = 0.479, support = 3.92, residual support = 13.4: HB3 LEU 35 - HN VAL 39 5.67 +/- 0.46 40.409% * 40.7794% (0.15 6.24 23.35) = 55.816% kept QG2 THR 10 - HN VAL 39 8.88 +/- 3.87 27.345% * 42.8377% (0.93 1.07 0.97) = 39.678% kept HB2 LYS+ 20 - HN VAL 39 10.40 +/- 3.83 12.637% * 7.9039% (0.44 0.42 0.02) = 3.383% kept HG3 ARG+ 47 - HN VAL 39 12.66 +/- 1.48 4.389% * 5.4184% (0.79 0.16 0.02) = 0.806% kept HG LEU 28 - HN VAL 39 13.74 +/- 2.08 4.368% * 0.7352% (0.86 0.02 0.02) = 0.109% kept HB3 LEU 7 - HN VAL 39 13.71 +/- 2.98 3.656% * 0.8179% (0.95 0.02 0.02) = 0.101% kept QG LYS+ 109 - HN VAL 39 33.34 +/-12.52 2.200% * 0.6787% (0.79 0.02 0.02) = 0.051% HB3 LEU 28 - HN VAL 39 14.34 +/- 2.07 3.620% * 0.3800% (0.44 0.02 0.02) = 0.047% QG LYS+ 119 - HN VAL 39 58.08 +/-16.32 0.730% * 0.3181% (0.37 0.02 0.02) = 0.008% QG LYS+ 120 - HN VAL 39 60.65 +/-16.31 0.645% * 0.1308% (0.15 0.02 0.02) = 0.003% Distance limit 4.98 A violated in 0 structures by 0.33 A, kept. Peak 952 (0.74, 8.31, 116.54 ppm): 7 chemical-shift based assignments, quality = 0.977, support = 4.23, residual support = 23.3: QD2 LEU 35 - HN VAL 39 5.36 +/- 0.77 39.919% * 98.9886% (0.98 4.25 23.35) = 99.612% kept QG2 ILE 48 - HN VAL 39 7.28 +/- 2.12 22.964% * 0.4536% (0.95 0.02 0.02) = 0.263% kept QD1 LEU 61 - HN VAL 39 10.37 +/- 2.71 12.768% * 0.2473% (0.52 0.02 0.02) = 0.080% QD1 ILE 79 - HN VAL 39 9.81 +/- 2.48 10.208% * 0.0725% (0.15 0.02 0.02) = 0.019% QD1 LEU 57 - HN VAL 39 11.92 +/- 2.43 9.565% * 0.0725% (0.15 0.02 0.02) = 0.017% QG1 VAL 4 - HN VAL 39 14.49 +/- 2.08 2.363% * 0.0930% (0.20 0.02 0.02) = 0.006% QG2 VAL 4 - HN VAL 39 15.11 +/- 2.00 2.213% * 0.0725% (0.15 0.02 0.02) = 0.004% Distance limit 4.86 A violated in 1 structures by 0.40 A, kept. Peak 953 (8.31, 8.31, 116.54 ppm): 1 diagonal assignment: HN VAL 39 - HN VAL 39 (0.93) kept Peak 955 (8.64, 8.65, 116.66 ppm): 1 diagonal assignment: HN THR 85 - HN THR 85 (0.69) kept Peak 956 (4.19, 8.65, 116.66 ppm): 12 chemical-shift based assignments, quality = 0.675, support = 3.47, residual support = 10.6: O HA THR 85 - HN THR 85 2.87 +/- 0.09 54.652% * 83.1665% (0.75 10.0 3.33 9.83) = 87.289% kept O HA VAL 84 - HN THR 85 3.23 +/- 0.42 40.203% * 16.4585% (0.15 10.0 4.48 15.81) = 12.708% kept HA GLU- 89 - HN THR 85 10.17 +/- 1.30 1.676% * 0.0342% (0.31 1.0 0.02 0.02) = 0.001% HA LEU 37 - HN THR 85 12.93 +/- 1.53 0.703% * 0.0342% (0.31 1.0 0.02 0.02) = 0.000% HB THR 14 - HN THR 85 12.97 +/- 2.40 0.838% * 0.0284% (0.26 1.0 0.02 0.02) = 0.000% HA LYS+ 92 - HN THR 85 14.18 +/- 2.28 0.664% * 0.0284% (0.26 1.0 0.02 0.02) = 0.000% HA LYS+ 99 - HN THR 85 20.08 +/- 6.06 0.521% * 0.0284% (0.26 1.0 0.02 0.02) = 0.000% HA GLU- 98 - HN THR 85 20.05 +/- 6.23 0.542% * 0.0207% (0.19 1.0 0.02 0.02) = 0.000% HA1 GLY 76 - HN THR 85 24.52 +/- 1.14 0.091% * 0.0746% (0.67 1.0 0.02 0.02) = 0.000% HA THR 2 - HN THR 85 30.70 +/- 1.65 0.047% * 0.0721% (0.65 1.0 0.02 0.02) = 0.000% HB THR 2 - HN THR 85 31.35 +/- 1.62 0.044% * 0.0284% (0.26 1.0 0.02 0.02) = 0.000% HA LYS+ 118 - HN THR 85 58.96 +/-15.63 0.019% * 0.0257% (0.23 1.0 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 957 (1.23, 8.65, 116.66 ppm): 4 chemical-shift based assignments, quality = 0.674, support = 4.72, residual support = 9.83: QG2 THR 85 - HN THR 85 2.13 +/- 0.43 98.354% * 99.2783% (0.67 4.72 9.83) = 99.995% kept QG2 THR 10 - HN THR 85 11.10 +/- 0.94 0.883% * 0.2948% (0.47 0.02 0.02) = 0.003% HB3 LEU 61 - HN THR 85 15.84 +/- 4.73 0.544% * 0.3224% (0.52 0.02 0.02) = 0.002% HG LEU 31 - HN THR 85 18.82 +/- 1.36 0.219% * 0.1045% (0.17 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 958 (4.86, 8.65, 116.66 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 3.05, residual support = 12.4: HA ASP- 83 - HN THR 85 3.53 +/- 0.67 95.707% * 98.5322% (0.73 3.05 12.39) = 99.982% kept HA THR 10 - HN THR 85 13.12 +/- 1.57 2.544% * 0.2998% (0.34 0.02 0.02) = 0.008% HA ILE 79 - HN THR 85 15.57 +/- 0.66 1.398% * 0.5355% (0.60 0.02 0.02) = 0.008% HA ASP- 54 - HN THR 85 25.11 +/- 1.67 0.351% * 0.6326% (0.71 0.02 0.02) = 0.002% Distance limit 4.43 A violated in 0 structures by 0.07 A, kept. Peak 959 (0.84, 8.65, 116.66 ppm): 11 chemical-shift based assignments, quality = 0.707, support = 5.24, residual support = 15.8: QG1 VAL 84 - HN THR 85 3.15 +/- 0.68 54.683% * 43.2003% (0.67 4.91 15.81) = 56.666% kept QG2 VAL 84 - HN THR 85 3.87 +/- 0.50 32.460% * 55.5945% (0.75 5.68 15.81) = 43.288% kept QG2 VAL 39 - HN THR 85 9.58 +/- 3.18 4.570% * 0.1856% (0.71 0.02 0.02) = 0.020% QD1 ILE 9 - HN THR 85 12.02 +/- 2.49 1.740% * 0.1639% (0.63 0.02 0.02) = 0.007% QG2 ILE 9 - HN THR 85 12.06 +/- 1.89 1.323% * 0.1811% (0.69 0.02 0.02) = 0.006% QG2 ILE 79 - HN THR 85 12.08 +/- 0.64 1.031% * 0.1944% (0.75 0.02 0.02) = 0.005% QD2 LEU 37 - HN THR 85 12.26 +/- 2.01 1.732% * 0.0955% (0.37 0.02 0.02) = 0.004% QD2 LEU 61 - HN THR 85 13.46 +/- 4.14 1.503% * 0.0489% (0.19 0.02 0.02) = 0.002% HG LEU 71 - HN THR 85 21.92 +/- 1.26 0.182% * 0.1811% (0.69 0.02 0.02) = 0.001% QD1 LEU 68 - HN THR 85 19.00 +/- 1.55 0.289% * 0.1111% (0.43 0.02 0.02) = 0.001% QD1 LEU 50 - HN THR 85 15.99 +/- 1.24 0.488% * 0.0437% (0.17 0.02 0.02) = 0.001% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 960 (8.20, 8.65, 116.66 ppm): 9 chemical-shift based assignments, quality = 0.394, support = 4.27, residual support = 22.7: T HN GLY 86 - HN THR 85 2.47 +/- 0.36 73.285% * 81.7213% (0.40 10.00 4.25 23.95) = 93.413% kept HN GLY 87 - HN THR 85 3.74 +/- 0.70 24.751% * 17.0523% (0.37 1.00 4.51 4.39) = 6.583% kept T HN GLY 64 - HN THR 85 20.80 +/- 2.56 0.144% * 0.8172% (0.40 10.00 0.02 0.02) = 0.002% HN ASP- 93 - HN THR 85 15.19 +/- 2.96 0.639% * 0.0817% (0.40 1.00 0.02 0.02) = 0.001% HN LYS+ 99 - HN THR 85 20.14 +/- 6.05 0.540% * 0.0307% (0.15 1.00 0.02 0.02) = 0.000% HN LEU 31 - HN THR 85 19.39 +/- 1.05 0.174% * 0.0879% (0.43 1.00 0.02 0.02) = 0.000% HN MET 96 - HN THR 85 19.32 +/- 3.87 0.275% * 0.0387% (0.19 1.00 0.02 0.02) = 0.000% HN GLY 108 - HN THR 85 32.70 +/-11.89 0.170% * 0.0307% (0.15 1.00 0.02 0.02) = 0.000% HN ARG+ 115 - HN THR 85 50.33 +/-14.66 0.022% * 0.1393% (0.67 1.00 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 961 (2.26, 8.65, 116.66 ppm): 5 chemical-shift based assignments, quality = 0.738, support = 4.47, residual support = 15.5: HB VAL 84 - HN THR 85 4.14 +/- 0.53 75.472% * 91.9634% (0.75 4.53 15.81) = 98.008% kept HG2 MET 46 - HN THR 85 7.15 +/- 1.17 20.216% * 6.8972% (0.13 1.93 0.56) = 1.969% kept HB2 GLN 49 - HN THR 85 13.52 +/- 1.18 2.618% * 0.3930% (0.73 0.02 0.02) = 0.015% HB3 TYR 22 - HN THR 85 20.19 +/- 1.59 0.774% * 0.4063% (0.75 0.02 0.02) = 0.004% HG2 GLU- 19 - HN THR 85 20.14 +/- 3.06 0.920% * 0.3401% (0.63 0.02 0.02) = 0.004% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 962 (3.92, 8.65, 116.66 ppm): 8 chemical-shift based assignments, quality = 0.623, support = 1.54, residual support = 22.7: QA GLY 86 - HN THR 85 4.31 +/- 0.24 57.239% * 86.4759% (0.65 1.60 23.95) = 93.757% kept QA GLY 87 - HN THR 85 5.24 +/- 0.77 34.902% * 9.3455% (0.19 0.60 4.39) = 6.178% kept HA GLU- 36 - HN THR 85 11.84 +/- 1.98 3.542% * 0.3464% (0.21 0.02 0.02) = 0.023% HD3 PRO 23 - HN THR 85 20.57 +/- 1.64 0.594% * 1.2458% (0.75 0.02 0.02) = 0.014% HA2 GLY 76 - HN THR 85 23.86 +/- 1.15 0.360% * 1.2430% (0.75 0.02 0.02) = 0.008% HB3 SER 27 - HN THR 85 23.01 +/- 1.68 0.411% * 0.9046% (0.55 0.02 0.02) = 0.007% HA VAL 38 - HN THR 85 15.63 +/- 1.21 1.353% * 0.2465% (0.15 0.02 0.02) = 0.006% HA LYS+ 33 - HN THR 85 14.68 +/- 1.21 1.600% * 0.1922% (0.12 0.02 0.02) = 0.006% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 964 (4.76, 8.65, 116.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 965 (2.86, 8.65, 116.66 ppm): 2 chemical-shift based assignments, quality = 0.546, support = 3.15, residual support = 12.4: HB2 ASP- 83 - HN THR 85 3.84 +/- 0.71 90.524% * 99.7572% (0.55 3.15 12.39) = 99.975% kept HB3 TYR 100 - HN THR 85 20.05 +/- 7.30 9.476% * 0.2428% (0.21 0.02 0.02) = 0.025% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 966 (2.43, 8.65, 116.66 ppm): 2 chemical-shift based assignments, quality = 0.426, support = 3.17, residual support = 12.4: HB3 ASP- 83 - HN THR 85 4.21 +/- 0.79 99.146% * 98.9830% (0.43 3.17 12.39) = 99.991% kept HG3 MET 26 - HN THR 85 24.29 +/- 2.81 0.854% * 1.0170% (0.69 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 967 (1.74, 7.79, 116.23 ppm): 14 chemical-shift based assignments, quality = 0.874, support = 9.2, residual support = 227.3: O HB2 LEU 37 - HN LEU 37 2.12 +/- 0.31 66.139% * 82.3891% (0.90 10.0 9.29 227.94) = 95.567% kept HG LEU 37 - HN LEU 37 3.80 +/- 0.50 17.830% * 13.2994% (0.38 1.0 7.58 227.94) = 4.159% kept HD2 LYS+ 33 - HN LEU 37 7.04 +/- 2.20 8.281% * 0.7685% (0.45 1.0 0.37 0.02) = 0.112% kept HD2 LYS+ 34 - HN LEU 37 6.49 +/- 1.05 3.334% * 1.7810% (0.78 1.0 0.50 0.02) = 0.104% kept QG2 THR 10 - HN LEU 37 9.19 +/- 2.46 2.311% * 1.4144% (0.32 1.0 0.95 0.94) = 0.057% QD1 LEU 71 - HN LEU 37 12.21 +/- 2.33 0.572% * 0.0416% (0.45 1.0 0.02 0.02) = 0.000% QB ARG+ 78 - HN LEU 37 14.05 +/- 1.63 0.324% * 0.0483% (0.53 1.0 0.02 0.02) = 0.000% HB3 LEU 71 - HN LEU 37 15.24 +/- 1.74 0.211% * 0.0684% (0.74 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LEU 37 15.78 +/- 2.26 0.210% * 0.0616% (0.67 1.0 0.02 0.02) = 0.000% QB LYS+ 92 - HN LEU 37 17.30 +/- 5.04 0.401% * 0.0169% (0.18 1.0 0.02 0.02) = 0.000% QB LYS+ 109 - HN LEU 37 32.56 +/-12.47 0.149% * 0.0449% (0.49 1.0 0.02 0.02) = 0.000% HB VAL 4 - HN LEU 37 15.80 +/- 1.71 0.181% * 0.0132% (0.14 1.0 0.02 0.02) = 0.000% QB LYS+ 119 - HN LEU 37 56.37 +/-15.97 0.034% * 0.0263% (0.29 1.0 0.02 0.02) = 0.000% QB LYS+ 120 - HN LEU 37 59.45 +/-16.13 0.025% * 0.0263% (0.29 1.0 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 968 (2.17, 7.79, 116.23 ppm): 12 chemical-shift based assignments, quality = 0.708, support = 7.47, residual support = 72.0: HB2 GLU- 36 - HN LEU 37 3.83 +/- 0.23 29.923% * 85.5132% (0.88 7.63 72.03) = 76.839% kept HG3 GLU- 36 - HN LEU 37 2.82 +/- 0.91 60.529% * 12.7139% (0.14 6.96 72.03) = 23.109% kept HB ILE 48 - HN LEU 37 8.03 +/- 1.98 4.540% * 0.1811% (0.71 0.02 0.02) = 0.025% QG GLU- 98 - HN LEU 37 20.67 +/- 6.30 0.935% * 0.2241% (0.88 0.02 0.02) = 0.006% QG GLU- 89 - HN LEU 37 13.42 +/- 2.20 1.065% * 0.1628% (0.64 0.02 0.02) = 0.005% HB2 MET 26 - HN LEU 37 13.98 +/- 1.49 0.697% * 0.1628% (0.64 0.02 0.02) = 0.003% HG LEU 68 - HN LEU 37 14.26 +/- 1.86 0.606% * 0.1628% (0.64 0.02 0.02) = 0.003% HG3 GLU- 19 - HN LEU 37 16.65 +/- 2.37 0.480% * 0.1897% (0.74 0.02 0.02) = 0.003% HB2 LEU 68 - HN LEU 37 15.13 +/- 1.19 0.470% * 0.1897% (0.74 0.02 0.02) = 0.003% QG GLU- 101 - HN LEU 37 22.27 +/- 6.93 0.324% * 0.2125% (0.83 0.02 0.02) = 0.002% HG3 GLU- 3 - HN LEU 37 19.65 +/- 2.32 0.221% * 0.1437% (0.56 0.02 0.02) = 0.001% HG2 GLU- 3 - HN LEU 37 19.77 +/- 2.23 0.211% * 0.1437% (0.56 0.02 0.02) = 0.001% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 969 (1.61, 7.79, 116.23 ppm): 13 chemical-shift based assignments, quality = 0.895, support = 7.55, residual support = 227.1: O HB3 LEU 37 - HN LEU 37 3.16 +/- 0.29 61.557% * 95.8459% (0.90 10.0 7.58 227.94) = 99.645% kept QG2 THR 10 - HN LEU 37 9.19 +/- 2.46 4.701% * 3.3530% (0.66 1.0 0.95 0.94) = 0.266% kept HD3 LYS+ 34 - HN LEU 37 5.59 +/- 1.08 16.080% * 0.2180% (0.35 1.0 0.12 0.02) = 0.059% HG2 LYS+ 34 - HN LEU 37 6.84 +/- 0.89 7.369% * 0.1793% (0.29 1.0 0.12 0.02) = 0.022% HB3 GLN 49 - HN LEU 37 12.13 +/- 2.37 2.481% * 0.0721% (0.67 1.0 0.02 0.02) = 0.003% HB3 LYS+ 58 - HN LEU 37 15.78 +/- 2.26 0.746% * 0.0897% (0.84 1.0 0.02 0.02) = 0.001% HB2 LEU 57 - HN LEU 37 15.68 +/- 3.28 1.388% * 0.0307% (0.29 1.0 0.02 0.02) = 0.001% HB VAL 73 - HN LEU 37 15.77 +/- 2.64 0.644% * 0.0562% (0.53 1.0 0.02 0.02) = 0.001% QD LYS+ 66 - HN LEU 37 16.56 +/- 1.32 0.476% * 0.0759% (0.71 1.0 0.02 0.02) = 0.001% HB2 ARG+ 47 - HN LEU 37 11.10 +/- 1.32 1.806% * 0.0174% (0.16 1.0 0.02 0.02) = 0.001% HG2 ARG+ 47 - HN LEU 37 12.17 +/- 1.56 1.498% * 0.0197% (0.18 1.0 0.02 0.02) = 0.000% QB ARG+ 115 - HN LEU 37 46.49 +/-15.35 0.592% * 0.0248% (0.23 1.0 0.02 0.02) = 0.000% QD LYS+ 58 - HN LEU 37 15.94 +/- 2.16 0.662% * 0.0174% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 970 (1.97, 7.79, 116.23 ppm): 7 chemical-shift based assignments, quality = 0.858, support = 7.66, residual support = 71.3: HB3 GLU- 36 - HN LEU 37 3.32 +/- 0.51 71.783% * 94.3752% (0.86 7.73 72.03) = 99.036% kept HB2 LYS+ 33 - HN LEU 37 6.30 +/- 1.08 12.960% * 4.8916% (0.93 0.37 0.02) = 0.927% kept HB2 MET 46 - HN LEU 37 7.62 +/- 1.42 10.623% * 0.1711% (0.60 0.02 0.02) = 0.027% HG3 PRO 23 - HN LEU 37 11.89 +/- 1.15 2.031% * 0.2442% (0.86 0.02 0.02) = 0.007% HG2 PRO 17 - HN LEU 37 18.55 +/- 2.82 0.651% * 0.1921% (0.67 0.02 0.02) = 0.002% HB3 MET 26 - HN LEU 37 14.68 +/- 2.05 1.105% * 0.0735% (0.26 0.02 0.02) = 0.001% HB2 GLU- 19 - HN LEU 37 15.78 +/- 2.45 0.848% * 0.0523% (0.18 0.02 0.02) = 0.001% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 971 (7.34, 7.79, 116.23 ppm): 5 chemical-shift based assignments, quality = 0.913, support = 10.4, residual support = 81.9: HN VAL 38 - HN LEU 37 2.80 +/- 0.15 79.476% * 61.3618% (0.92 10.77 90.33) = 88.506% kept HN THR 41 - HN LEU 37 4.98 +/- 0.55 16.587% * 38.1095% (0.86 7.18 17.26) = 11.472% kept HD22 ASN 12 - HN LEU 37 12.96 +/- 3.07 2.737% * 0.4205% (0.56 0.12 0.02) = 0.021% QE PHE 16 - HN LEU 37 14.75 +/- 1.95 0.622% * 0.0651% (0.53 0.02 0.02) = 0.001% HN THR 14 - HN LEU 37 15.10 +/- 1.73 0.578% * 0.0431% (0.35 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 972 (7.79, 7.79, 116.23 ppm): 1 diagonal assignment: HN LEU 37 - HN LEU 37 (0.81) kept Peak 973 (4.17, 7.79, 116.23 ppm): 9 chemical-shift based assignments, quality = 0.896, support = 9.03, residual support = 227.9: O HA LEU 37 - HN LEU 37 2.73 +/- 0.06 94.985% * 99.4187% (0.90 10.0 9.03 227.94) = 99.996% kept HA GLU- 98 - HN LEU 37 22.49 +/- 7.20 0.936% * 0.1028% (0.93 1.0 0.02 0.02) = 0.001% HA VAL 84 - HN LEU 37 13.26 +/- 1.54 0.947% * 0.1010% (0.91 1.0 0.02 0.02) = 0.001% HB THR 14 - HN LEU 37 15.71 +/- 2.27 0.589% * 0.1021% (0.92 1.0 0.02 0.02) = 0.001% HA GLU- 89 - HN LEU 37 16.71 +/- 2.75 0.580% * 0.0994% (0.90 1.0 0.02 0.02) = 0.001% HA THR 85 - HN LEU 37 15.19 +/- 1.79 0.642% * 0.0286% (0.26 1.0 0.02 0.02) = 0.000% HA LYS+ 118 - HN LEU 37 60.32 +/-17.69 0.174% * 0.1028% (0.93 1.0 0.02 0.02) = 0.000% HA ARG+ 115 - HN LEU 37 52.38 +/-17.20 0.583% * 0.0286% (0.26 1.0 0.02 0.02) = 0.000% HA1 GLY 72 - HN LEU 37 16.55 +/- 2.37 0.564% * 0.0159% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 974 (0.92, 7.79, 116.23 ppm): 7 chemical-shift based assignments, quality = 0.76, support = 7.02, residual support = 192.7: QD1 LEU 37 - HN LEU 37 3.99 +/- 0.27 45.699% * 66.5555% (0.81 7.81 227.94) = 79.712% kept QG1 VAL 39 - HN LEU 37 5.27 +/- 0.57 22.218% * 19.4605% (0.88 2.09 25.91) = 11.332% kept QG2 VAL 38 - HN LEU 37 5.15 +/- 0.70 25.149% * 13.5555% (0.21 6.20 90.33) = 8.934% kept QG1 VAL 73 - HN LEU 37 12.58 +/- 3.33 2.466% * 0.1858% (0.88 0.02 0.02) = 0.012% QG1 VAL 97 - HN LEU 37 18.46 +/- 6.04 1.525% * 0.1858% (0.88 0.02 0.02) = 0.007% HG LEU 57 - HN LEU 37 14.01 +/- 3.01 2.595% * 0.0266% (0.13 0.02 0.02) = 0.002% HG3 ARG+ 74 - HN LEU 37 20.74 +/- 1.44 0.349% * 0.0303% (0.14 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 975 (8.31, 7.79, 116.23 ppm): 8 chemical-shift based assignments, quality = 0.921, support = 7.34, residual support = 25.9: T HN VAL 39 - HN LEU 37 4.05 +/- 0.16 87.746% * 99.6218% (0.92 10.00 7.34 25.91) = 99.992% kept HN LEU 28 - HN LEU 37 13.10 +/- 1.11 2.819% * 0.0970% (0.90 1.00 0.02 0.02) = 0.003% HN ASP- 83 - HN LEU 37 11.73 +/- 1.26 4.159% * 0.0377% (0.35 1.00 0.02 0.02) = 0.002% HN GLN 56 - HN LEU 37 19.42 +/- 2.29 0.990% * 0.0872% (0.81 1.00 0.02 0.02) = 0.001% HN MET 102 - HN LEU 37 25.57 +/- 8.11 1.011% * 0.0610% (0.56 1.00 0.02 0.02) = 0.001% HN ASP- 112 - HN LEU 37 43.60 +/-15.41 1.259% * 0.0377% (0.35 1.00 0.02 0.02) = 0.001% HN GLU- 101 - HN LEU 37 23.65 +/- 7.19 1.208% * 0.0377% (0.35 1.00 0.02 0.02) = 0.001% HN GLU- 3 - HN LEU 37 19.96 +/- 1.53 0.808% * 0.0199% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 976 (3.93, 7.79, 116.23 ppm): 7 chemical-shift based assignments, quality = 0.526, support = 8.58, residual support = 72.0: O HA GLU- 36 - HN LEU 37 3.62 +/- 0.03 84.846% * 99.3343% (0.53 10.0 8.58 72.03) = 99.980% kept QA GLY 86 - HN LEU 37 14.31 +/- 2.20 3.462% * 0.1755% (0.93 1.0 0.02 0.02) = 0.007% HD3 PRO 23 - HN LEU 37 11.00 +/- 1.16 3.403% * 0.1522% (0.81 1.0 0.02 0.02) = 0.006% HB3 SER 27 - HN LEU 37 12.73 +/- 1.69 2.620% * 0.0721% (0.38 1.0 0.02 0.02) = 0.002% QA GLY 87 - HN LEU 37 14.24 +/- 2.21 1.887% * 0.0923% (0.49 1.0 0.02 0.02) = 0.002% HA2 GLY 76 - HN LEU 37 18.72 +/- 1.45 0.654% * 0.1466% (0.78 1.0 0.02 0.02) = 0.001% HA LEU 28 - HN LEU 37 11.24 +/- 0.93 3.128% * 0.0271% (0.14 1.0 0.02 0.02) = 0.001% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 977 (2.77, 7.79, 116.23 ppm): 4 chemical-shift based assignments, quality = 0.744, support = 7.16, residual support = 72.0: HG2 GLU- 36 - HN LEU 37 2.59 +/- 1.06 95.749% * 99.3280% (0.74 7.16 72.03) = 99.989% kept QB ASN 88 - HN LEU 37 13.51 +/- 2.64 2.355% * 0.3107% (0.83 0.02 0.02) = 0.008% HB2 ASP- 6 - HN LEU 37 18.01 +/- 1.70 0.677% * 0.3005% (0.81 0.02 0.02) = 0.002% HB2 TYR 5 - HN LEU 37 14.98 +/- 0.90 1.219% * 0.0607% (0.16 0.02 0.02) = 0.001% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 979 (4.31, 7.79, 116.23 ppm): 9 chemical-shift based assignments, quality = 0.683, support = 0.02, residual support = 0.02: HA VAL 82 - HN LEU 37 10.67 +/- 1.52 26.064% * 18.2104% (0.86 0.02 0.02) = 43.079% kept HA ASN 29 - HN LEU 37 10.10 +/- 0.90 28.764% * 4.3919% (0.21 0.02 0.02) = 11.466% kept HA SER 95 - HN LEU 37 22.16 +/- 6.24 6.863% * 18.2104% (0.86 0.02 0.02) = 11.344% kept HB2 SER 27 - HN LEU 37 13.46 +/- 1.72 14.119% * 8.8443% (0.42 0.02 0.02) = 11.334% kept HA ASP- 55 - HN LEU 37 19.00 +/- 1.79 5.043% * 18.6610% (0.88 0.02 0.02) = 8.541% kept HA ASP- 75 - HN LEU 37 18.01 +/- 1.26 5.233% * 15.0760% (0.71 0.02 0.02) = 7.160% kept HA LYS+ 66 - HN LEU 37 17.13 +/- 1.07 6.002% * 5.4849% (0.26 0.02 0.02) = 2.988% kept HA LYS+ 69 - HN LEU 37 18.95 +/- 1.22 4.405% * 6.7291% (0.32 0.02 0.02) = 2.690% kept HA LYS+ 109 - HN LEU 37 37.12 +/-13.72 3.508% * 4.3919% (0.21 0.02 0.02) = 1.398% kept Distance limit 5.43 A violated in 20 structures by 3.19 A, eliminated. Peak unassigned. Peak 980 (1.39, 7.79, 116.23 ppm): 6 chemical-shift based assignments, quality = 0.9, support = 0.936, residual support = 0.925: QG2 THR 10 - HN LEU 37 9.19 +/- 2.46 41.589% * 93.9529% (0.90 0.95 0.94) = 98.518% kept HG LEU 28 - HN LEU 37 12.46 +/- 1.39 22.660% * 1.3142% (0.60 0.02 0.02) = 0.751% kept HB2 ARG+ 74 - HN LEU 37 19.09 +/- 1.06 5.316% * 1.6267% (0.74 0.02 0.02) = 0.218% kept QB ALA 65 - HN LEU 37 14.63 +/- 0.79 12.326% * 0.6270% (0.29 0.02 0.02) = 0.195% kept HB3 LEU 7 - HN LEU 37 13.48 +/- 1.60 15.298% * 0.4523% (0.21 0.02 0.02) = 0.174% kept QG LYS+ 119 - HN LEU 37 57.74 +/-16.22 2.811% * 2.0270% (0.93 0.02 0.02) = 0.144% kept Distance limit 5.50 A violated in 14 structures by 2.73 A, kept. Peak 982 (4.77, 8.11, 116.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 983 (4.57, 8.11, 116.10 ppm): 5 chemical-shift based assignments, quality = 0.282, support = 0.02, residual support = 0.02: HB THR 10 - HN THR 2 23.97 +/- 1.62 35.044% * 29.0843% (0.35 0.02 0.02) = 49.140% kept HA ASP- 105 - HN THR 2 38.40 +/-13.27 15.863% * 23.0316% (0.27 0.02 0.02) = 17.614% kept HA TYR 100 - HN THR 2 34.14 +/-10.48 18.207% * 15.8558% (0.19 0.02 0.02) = 13.918% kept HA ASP- 112 - HN THR 2 51.99 +/-17.08 8.763% * 23.0316% (0.27 0.02 0.02) = 9.731% kept HA THR 41 - HN THR 2 28.71 +/- 1.89 22.124% * 8.9968% (0.11 0.02 0.02) = 9.597% kept Distance limit 3.70 A violated in 20 structures by 17.07 A, eliminated. Peak unassigned. Peak 984 (4.09, 8.11, 116.10 ppm): 6 chemical-shift based assignments, quality = 0.419, support = 0.02, residual support = 0.337: HA1 GLY 25 - HN THR 2 9.08 +/- 2.13 75.821% * 19.5842% (0.42 0.02 0.40) = 82.990% kept HA THR 106 - HN THR 2 40.30 +/-13.68 3.838% * 28.2583% (0.61 0.02 0.02) = 6.062% kept HA LYS+ 34 - HN THR 2 19.88 +/- 1.30 9.844% * 8.7997% (0.19 0.02 0.02) = 4.841% kept HA LYS+ 120 - HN THR 2 71.93 +/-22.18 1.977% * 28.2583% (0.61 0.02 0.02) = 3.122% kept HB2 SER 45 - HN THR 2 31.61 +/- 1.31 2.528% * 10.7004% (0.23 0.02 0.02) = 1.512% kept HB THR 106 - HN THR 2 40.12 +/-13.70 5.993% * 4.3990% (0.09 0.02 0.02) = 1.473% kept Distance limit 4.20 A violated in 20 structures by 4.83 A, eliminated. Peak unassigned. Peak 985 (1.12, 8.11, 116.10 ppm): 9 chemical-shift based assignments, quality = 0.611, support = 2.96, residual support = 13.0: QG2 THR 2 - HN THR 2 3.52 +/- 0.20 92.106% * 96.6175% (0.61 2.96 13.02) = 99.955% kept HB3 LEU 68 - HN THR 2 11.14 +/- 1.64 3.846% * 0.6195% (0.58 0.02 0.02) = 0.027% HB3 LYS+ 20 - HN THR 2 18.14 +/- 0.97 0.710% * 0.6419% (0.60 0.02 0.02) = 0.005% HG3 ARG+ 78 - HN THR 2 20.27 +/- 2.86 0.667% * 0.6195% (0.58 0.02 0.02) = 0.005% QG2 THR 14 - HN THR 2 23.35 +/- 1.87 0.348% * 0.6491% (0.61 0.02 0.02) = 0.003% HG3 LYS+ 20 - HN THR 2 18.53 +/- 1.26 0.661% * 0.2936% (0.27 0.02 0.02) = 0.002% QG2 THR 10 - HN THR 2 18.62 +/- 1.46 0.662% * 0.2207% (0.21 0.02 0.02) = 0.002% QG2 THR 11 - HN THR 2 23.10 +/- 1.57 0.347% * 0.2234% (0.21 0.02 0.02) = 0.001% HG3 LYS+ 32 - HN THR 2 19.28 +/- 1.67 0.655% * 0.1147% (0.11 0.02 0.02) = 0.001% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 986 (8.10, 8.11, 116.10 ppm): 1 diagonal assignment: HN THR 2 - HN THR 2 (0.60) kept Peak 987 (4.21, 8.11, 116.10 ppm): 10 chemical-shift based assignments, quality = 0.55, support = 2.16, residual support = 13.1: O HB THR 2 - HN THR 2 2.23 +/- 0.08 65.084% * 57.5180% (0.61 10.0 1.83 13.02) = 77.752% kept O HA THR 2 - HN THR 2 2.93 +/- 0.00 28.863% * 35.9106% (0.35 10.0 3.30 13.02) = 21.528% kept HA GLU- 3 - HN THR 2 5.09 +/- 0.20 5.525% * 6.2677% (0.40 1.0 3.05 19.84) = 0.719% kept HA1 GLY 76 - HN THR 2 14.65 +/- 1.86 0.275% * 0.0334% (0.32 1.0 0.02 0.02) = 0.000% HA LYS+ 99 - HN THR 2 34.18 +/- 9.54 0.082% * 0.0629% (0.61 1.0 0.02 0.02) = 0.000% HA GLU- 101 - HN THR 2 35.26 +/-10.76 0.077% * 0.0216% (0.21 1.0 0.02 0.02) = 0.000% HA LYS+ 92 - HN THR 2 32.97 +/- 4.07 0.025% * 0.0629% (0.61 1.0 0.02 0.02) = 0.000% HA ALA 116 - HN THR 2 61.85 +/-20.62 0.031% * 0.0485% (0.47 1.0 0.02 0.02) = 0.000% HB THR 85 - HN THR 2 33.85 +/- 1.81 0.020% * 0.0569% (0.55 1.0 0.02 0.02) = 0.000% HA THR 85 - HN THR 2 34.45 +/- 1.55 0.018% * 0.0176% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 988 (2.05, 8.11, 116.10 ppm): 12 chemical-shift based assignments, quality = 0.343, support = 0.02, residual support = 0.02: HB2 LEU 31 - HN THR 2 15.39 +/- 1.46 23.154% * 8.7580% (0.32 0.02 0.02) = 24.708% kept QB MET 18 - HN THR 2 19.61 +/- 1.30 11.453% * 8.7580% (0.32 0.02 0.02) = 12.222% kept HG3 GLN 49 - HN THR 2 23.38 +/- 1.23 6.437% * 15.3664% (0.57 0.02 0.02) = 12.052% kept HB ILE 79 - HN THR 2 18.81 +/- 1.64 12.885% * 6.2475% (0.23 0.02 0.02) = 9.809% kept HB2 GLN 56 - HN THR 2 21.86 +/- 2.37 8.525% * 9.4243% (0.35 0.02 0.02) = 9.790% kept HB VAL 38 - HN THR 2 21.99 +/- 2.57 8.436% * 8.7580% (0.32 0.02 0.02) = 9.002% kept QB LYS+ 99 - HN THR 2 30.19 +/- 8.66 8.423% * 6.2475% (0.23 0.02 0.02) = 6.412% kept QG MET 96 - HN THR 2 31.62 +/- 7.02 3.797% * 12.7215% (0.47 0.02 0.02) = 5.886% kept HB VAL 97 - HN THR 2 34.41 +/- 8.11 3.181% * 11.4344% (0.42 0.02 0.02) = 4.432% kept HB VAL 114 - HN THR 2 56.36 +/-18.64 2.715% * 7.4630% (0.27 0.02 0.02) = 2.469% kept HB VAL 43 - HN THR 2 25.48 +/- 1.85 5.203% * 2.5684% (0.09 0.02 0.02) = 1.628% kept HG3 GLU- 60 - HN THR 2 24.37 +/- 1.78 5.790% * 2.2528% (0.08 0.02 0.02) = 1.589% kept Distance limit 5.50 A violated in 20 structures by 7.75 A, eliminated. Peak unassigned. Peak 989 (-1.12, 8.11, 116.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 990 (8.34, 8.11, 116.10 ppm): 11 chemical-shift based assignments, quality = 0.591, support = 3.59, residual support = 19.8: T HN GLU- 3 - HN THR 2 4.35 +/- 0.05 91.886% * 97.9211% (0.59 10.00 3.59 19.84) = 99.979% kept T HN ASP- 105 - HN THR 2 38.66 +/-13.01 0.979% * 0.9100% (0.55 10.00 0.02 0.02) = 0.010% T HN GLN 56 - HN THR 2 20.54 +/- 2.33 0.995% * 0.6154% (0.37 10.00 0.02 0.02) = 0.007% HN GLU- 101 - HN THR 2 34.59 +/-10.90 1.212% * 0.1006% (0.61 1.00 0.02 0.02) = 0.001% HN LEU 28 - HN THR 2 15.37 +/- 1.36 2.281% * 0.0455% (0.27 1.00 0.02 0.02) = 0.001% HN ASP- 83 - HN THR 2 29.87 +/- 1.35 0.290% * 0.1006% (0.61 1.00 0.02 0.02) = 0.000% HN THR 11 - HN THR 2 25.64 +/- 1.22 0.464% * 0.0615% (0.37 1.00 0.02 0.02) = 0.000% HN ASN 88 - HN THR 2 32.16 +/- 2.30 0.243% * 0.0910% (0.55 1.00 0.02 0.02) = 0.000% HN VAL 39 - HN THR 2 24.33 +/- 1.88 0.559% * 0.0381% (0.23 1.00 0.02 0.02) = 0.000% HN ASP- 112 - HN THR 2 51.60 +/-17.27 0.191% * 0.1006% (0.61 1.00 0.02 0.02) = 0.000% HN ASP- 104 - HN THR 2 37.66 +/-12.07 0.899% * 0.0157% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 991 (4.40, 8.11, 116.10 ppm): 9 chemical-shift based assignments, quality = 0.473, support = 0.02, residual support = 0.02: HA ASP- 70 - HN THR 2 13.33 +/- 3.42 38.098% * 14.6435% (0.49 0.02 0.02) = 43.958% kept HA1 GLY 59 - HN THR 2 19.13 +/- 1.50 14.795% * 17.2993% (0.58 0.02 0.02) = 20.167% kept HA GLN 56 - HN THR 2 22.41 +/- 2.18 8.807% * 17.6488% (0.59 0.02 0.02) = 12.247% kept HA LYS+ 58 - HN THR 2 19.46 +/- 2.08 13.597% * 5.6444% (0.19 0.02 0.02) = 6.047% kept HB THR 42 - HN THR 2 27.35 +/- 1.86 5.860% * 12.5619% (0.42 0.02 0.02) = 5.800% kept HA SER 103 - HN THR 2 36.81 +/-11.71 7.329% * 7.5182% (0.25 0.02 0.02) = 4.341% kept HA SER 113 - HN THR 2 54.79 +/-18.32 4.022% * 9.6215% (0.32 0.02 0.02) = 3.049% kept HA TYR 107 - HN THR 2 42.12 +/-13.95 4.267% * 6.8635% (0.23 0.02 0.02) = 2.308% kept HA ARG+ 110 - HN THR 2 47.28 +/-16.06 3.224% * 8.1989% (0.27 0.02 0.02) = 2.083% kept Distance limit 5.12 A violated in 20 structures by 7.26 A, eliminated. Peak unassigned. Peak 992 (8.15, 8.16, 115.93 ppm): 1 diagonal assignment: HN SER 113 - HN SER 113 (0.82) kept Peak 993 (4.78, 8.16, 115.93 ppm): 1 chemical-shift based assignment, quality = 0.198, support = 0.02, residual support = 0.02: HA GLN 49 - HN SER 113 46.32 +/-14.66 100.000% *100.0000% (0.20 0.02 0.02) = 100.000% kept Distance limit 3.85 A violated in 20 structures by 42.47 A, eliminated. Peak unassigned. Peak 994 (3.81, 8.16, 115.93 ppm): 5 chemical-shift based assignments, quality = 0.574, support = 1.62, residual support = 2.39: O QB SER 113 - HN SER 113 2.99 +/- 0.17 98.774% * 99.6286% (0.57 10.0 1.62 2.39) = 99.999% kept HA2 GLY 108 - HN SER 113 15.60 +/- 0.87 0.738% * 0.0999% (0.47 1.0 0.02 0.02) = 0.001% HA LEU 31 - HN SER 113 47.34 +/-16.21 0.186% * 0.1796% (0.84 1.0 0.02 0.02) = 0.000% HA1 GLY 64 - HN SER 113 48.23 +/-16.07 0.166% * 0.0586% (0.27 1.0 0.02 0.02) = 0.000% QB SER 103 - HN SER 113 27.82 +/- 2.34 0.137% * 0.0333% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 995 (4.62, 8.16, 115.93 ppm): 6 chemical-shift based assignments, quality = 0.137, support = 1.0, residual support = 2.55: O HA ASP- 112 - HN SER 113 2.56 +/- 0.13 98.815% * 96.6352% (0.14 10.0 1.00 2.55) = 99.989% kept HA TRP 117 - HN SER 113 14.87 +/- 0.55 0.534% * 1.1234% (0.80 1.0 0.02 0.02) = 0.006% HA THR 42 - HN SER 113 45.27 +/-15.73 0.302% * 1.1849% (0.84 1.0 0.02 0.02) = 0.004% HA PRO 17 - HN SER 113 46.28 +/-15.15 0.154% * 0.3483% (0.25 1.0 0.02 0.02) = 0.001% HA ASP- 15 - HN SER 113 45.35 +/-14.26 0.089% * 0.5150% (0.36 1.0 0.02 0.02) = 0.000% HA ASP- 105 - HN SER 113 25.38 +/- 1.22 0.107% * 0.1933% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 996 (2.66, 8.16, 115.93 ppm): 6 chemical-shift based assignments, quality = 0.87, support = 1.55, residual support = 2.55: QB ASP- 112 - HN SER 113 2.81 +/- 0.44 98.783% * 96.9655% (0.87 1.55 2.55) = 99.993% kept QB ASP- 105 - HN SER 113 22.55 +/- 1.26 0.268% * 1.1094% (0.77 0.02 0.02) = 0.003% HE2 LYS+ 32 - HN SER 113 46.28 +/-15.89 0.632% * 0.3189% (0.22 0.02 0.02) = 0.002% HB2 ASP- 75 - HN SER 113 51.23 +/-17.45 0.093% * 1.0683% (0.74 0.02 0.02) = 0.001% QB MET 102 - HN SER 113 29.78 +/- 2.22 0.112% * 0.2847% (0.20 0.02 0.02) = 0.000% HB3 ASP- 70 - HN SER 113 50.30 +/-16.92 0.112% * 0.2531% (0.18 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 997 (4.39, 8.16, 115.93 ppm): 8 chemical-shift based assignments, quality = 0.808, support = 0.02, residual support = 0.02: HA ARG+ 110 - HN SER 113 9.36 +/- 0.58 78.667% * 20.9268% (0.84 0.02 0.02) = 87.232% kept HA ASP- 70 - HN SER 113 50.65 +/-17.10 3.292% * 21.3495% (0.86 0.02 0.02) = 3.724% kept HA LYS+ 58 - HN SER 113 48.23 +/-15.01 3.227% * 18.4781% (0.74 0.02 0.02) = 3.160% kept HA1 GLY 59 - HN SER 113 47.35 +/-14.89 3.792% * 9.9181% (0.40 0.02 0.02) = 1.993% kept HA GLN 56 - HN SER 113 48.94 +/-14.63 2.364% * 10.7681% (0.43 0.02 0.02) = 1.349% kept HB THR 42 - HN SER 113 45.55 +/-16.01 4.901% * 4.3780% (0.18 0.02 0.02) = 1.137% kept HA VAL 4 - HN SER 113 50.11 +/-17.35 1.863% * 10.7681% (0.43 0.02 0.02) = 1.063% kept HB2 SER 67 - HN SER 113 49.42 +/-15.98 1.893% * 3.4134% (0.14 0.02 0.02) = 0.342% kept Distance limit 4.72 A violated in 20 structures by 4.62 A, eliminated. Peak unassigned. Peak 998 (7.78, 7.78, 115.55 ppm): 1 diagonal assignment: HN SER 45 - HN SER 45 (0.86) kept Peak 999 (3.88, 7.78, 115.55 ppm): 10 chemical-shift based assignments, quality = 0.892, support = 5.89, residual support = 28.0: O HB3 SER 45 - HN SER 45 2.73 +/- 0.35 82.845% * 94.5281% (0.89 10.0 5.92 28.16) = 99.405% kept HB THR 41 - HN SER 45 6.61 +/- 1.18 9.417% * 4.9231% (0.55 1.0 1.68 1.71) = 0.588% kept HA LYS+ 33 - HN SER 45 9.64 +/- 0.80 2.224% * 0.0737% (0.70 1.0 0.02 0.02) = 0.002% HA VAL 39 - HN SER 45 10.39 +/- 1.10 1.789% * 0.0662% (0.63 1.0 0.02 0.02) = 0.002% HA VAL 38 - HN SER 45 11.67 +/- 1.27 1.198% * 0.0662% (0.63 1.0 0.02 0.02) = 0.001% QB SER 95 - HN SER 45 18.07 +/- 4.86 1.038% * 0.0585% (0.55 1.0 0.02 0.02) = 0.001% HA1 GLY 108 - HN SER 45 33.63 +/-13.09 0.680% * 0.0837% (0.79 1.0 0.02 0.02) = 0.001% HA LEU 68 - HN SER 45 19.72 +/- 1.39 0.254% * 0.0945% (0.89 1.0 0.02 0.02) = 0.000% HB3 SER 67 - HN SER 45 21.12 +/- 1.80 0.228% * 0.0890% (0.84 1.0 0.02 0.02) = 0.000% HB3 SER 27 - HN SER 45 18.45 +/- 1.71 0.326% * 0.0169% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 1000 (4.52, 7.78, 115.55 ppm): 12 chemical-shift based assignments, quality = 0.696, support = 5.41, residual support = 28.1: O HA SER 45 - HN SER 45 2.87 +/- 0.06 79.168% * 96.4156% (0.70 10.0 5.42 28.16) = 99.681% kept HA THR 41 - HN SER 45 6.70 +/- 1.20 8.184% * 2.9167% (0.44 1.0 0.95 1.71) = 0.312% kept HA ASP- 90 - HN SER 45 13.44 +/- 3.05 6.050% * 0.0221% (0.16 1.0 0.02 0.02) = 0.002% HB THR 11 - HN SER 45 12.00 +/- 1.32 1.314% * 0.0964% (0.70 1.0 0.02 0.02) = 0.002% HA PHE 91 - HN SER 45 15.61 +/- 2.54 0.889% * 0.0916% (0.66 1.0 0.02 0.02) = 0.001% HA ASP- 93 - HN SER 45 17.63 +/- 3.82 1.040% * 0.0765% (0.55 1.0 0.02 0.02) = 0.001% HA LYS+ 20 - HN SER 45 16.50 +/- 1.77 0.481% * 0.1010% (0.73 1.0 0.02 0.02) = 0.001% HA PRO 23 - HN SER 45 20.60 +/- 1.58 0.232% * 0.1237% (0.89 1.0 0.02 0.02) = 0.000% HA MET 96 - HN SER 45 20.58 +/- 4.83 0.386% * 0.0614% (0.44 1.0 0.02 0.02) = 0.000% HA THR 14 - HN SER 45 15.36 +/- 1.49 0.578% * 0.0389% (0.28 1.0 0.02 0.02) = 0.000% HB THR 10 - HN SER 45 13.24 +/- 2.35 1.184% * 0.0171% (0.12 1.0 0.02 0.02) = 0.000% HA TYR 100 - HN SER 45 21.15 +/- 6.41 0.492% * 0.0389% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 1001 (7.24, 7.78, 115.55 ppm): 3 chemical-shift based assignments, quality = 0.88, support = 10.3, residual support = 66.3: HN MET 46 - HN SER 45 2.09 +/- 0.39 99.267% * 99.9100% (0.88 10.29 66.32) = 100.000% kept QD PHE 16 - HN SER 45 15.91 +/- 1.68 0.364% * 0.0502% (0.23 0.02 0.02) = 0.000% HN ASP- 63 - HN SER 45 14.77 +/- 1.82 0.369% * 0.0398% (0.18 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 1002 (4.09, 7.78, 115.55 ppm): 6 chemical-shift based assignments, quality = 0.59, support = 5.25, residual support = 28.2: O HB2 SER 45 - HN SER 45 3.58 +/- 0.17 88.611% * 99.5277% (0.59 10.0 5.25 28.16) = 99.993% kept HA THR 106 - HN SER 45 29.80 +/-12.20 2.010% * 0.1285% (0.76 1.0 0.02 0.02) = 0.003% HB THR 106 - HN SER 45 29.87 +/-12.03 2.850% * 0.0525% (0.31 1.0 0.02 0.02) = 0.002% HA LYS+ 34 - HN SER 45 10.83 +/- 2.22 6.123% * 0.0208% (0.12 1.0 0.02 0.02) = 0.001% HA1 GLY 25 - HN SER 45 23.28 +/- 1.55 0.347% * 0.1420% (0.84 1.0 0.02 0.02) = 0.001% HA LYS+ 120 - HN SER 45 64.84 +/-17.29 0.059% * 0.1285% (0.76 1.0 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.02 A, kept. Peak 1003 (0.98, 7.78, 115.55 ppm): 4 chemical-shift based assignments, quality = 0.796, support = 5.84, residual support = 11.3: QG2 VAL 43 - HN SER 45 4.89 +/- 0.62 25.519% * 59.5181% (0.84 7.82 18.37) = 48.397% kept QG2 THR 41 - HN SER 45 4.22 +/- 1.77 43.589% * 30.4509% (0.86 3.90 1.71) = 42.293% kept QG1 VAL 43 - HN SER 45 4.48 +/- 0.48 29.219% * 9.9983% (0.25 4.36 18.37) = 9.309% kept QG1 VAL 38 - HN SER 45 11.15 +/- 0.86 1.673% * 0.0326% (0.18 0.02 0.02) = 0.002% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 1004 (3.71, 7.78, 115.55 ppm): 2 chemical-shift based assignments, quality = 0.516, support = 7.12, residual support = 18.4: HA VAL 43 - HN SER 45 3.45 +/- 0.42 98.651% * 99.8141% (0.52 7.12 18.37) = 99.997% kept HA2 GLY 59 - HN SER 45 15.76 +/- 2.12 1.349% * 0.1859% (0.34 0.02 0.02) = 0.003% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 1005 (8.03, 7.78, 115.55 ppm): 5 chemical-shift based assignments, quality = 0.842, support = 9.32, residual support = 48.8: T HN ASP- 44 - HN SER 45 2.83 +/- 0.11 98.017% * 99.8444% (0.84 10.00 9.32 48.76) = 99.999% kept HN LYS+ 92 - HN SER 45 16.39 +/- 2.82 0.958% * 0.0656% (0.55 1.00 0.02 0.02) = 0.001% HN LYS+ 109 - HN SER 45 34.52 +/-13.24 0.726% * 0.0445% (0.37 1.00 0.02 0.02) = 0.000% HN ALA 24 - HN SER 45 22.21 +/- 1.47 0.214% * 0.0241% (0.20 1.00 0.02 0.02) = 0.000% HN VAL 114 - HN SER 45 48.16 +/-14.74 0.084% * 0.0214% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 1006 (1.20, 7.78, 115.55 ppm): 5 chemical-shift based assignments, quality = 0.445, support = 3.28, residual support = 4.85: QG2 THR 42 - HN SER 45 5.49 +/- 0.51 36.000% * 87.9854% (0.48 3.62 5.00) = 87.129% kept QG2 THR 85 - HN SER 45 5.36 +/- 1.47 43.773% * 10.4031% (0.20 1.01 3.94) = 12.526% kept HG13 ILE 48 - HN SER 45 8.21 +/- 1.50 14.544% * 0.6702% (0.66 0.02 0.02) = 0.268% kept QG2 THR 10 - HN SER 45 10.59 +/- 1.32 5.571% * 0.4920% (0.49 0.02 0.02) = 0.075% QG LYS+ 118 - HN SER 45 53.91 +/-14.47 0.113% * 0.4493% (0.44 0.02 0.02) = 0.001% Distance limit 4.59 A violated in 0 structures by 0.08 A, kept. Peak 1007 (2.58, 7.78, 115.55 ppm): 7 chemical-shift based assignments, quality = 0.281, support = 6.6, residual support = 48.7: HB3 ASP- 44 - HN SER 45 3.54 +/- 0.52 92.087% * 96.7808% (0.28 6.60 48.76) = 99.945% kept QG MET 18 - HN SER 45 13.91 +/- 1.39 1.900% * 0.9475% (0.91 0.02 0.02) = 0.020% HB3 HIS 80 - HN SER 45 12.32 +/- 1.13 2.649% * 0.4996% (0.48 0.02 0.02) = 0.015% HB3 ASP- 93 - HN SER 45 18.10 +/- 4.13 2.119% * 0.5760% (0.55 0.02 0.02) = 0.014% HB3 TYR 5 - HN SER 45 21.17 +/- 1.23 0.506% * 0.7257% (0.70 0.02 0.02) = 0.004% HB3 ASP- 75 - HN SER 45 25.26 +/- 1.37 0.293% * 0.3239% (0.31 0.02 0.02) = 0.001% HB3 ASP- 6 - HN SER 45 22.35 +/- 1.44 0.446% * 0.1465% (0.14 0.02 0.02) = 0.001% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 1008 (2.01, 7.78, 115.55 ppm): 15 chemical-shift based assignments, quality = 0.908, support = 4.76, residual support = 66.2: HG3 MET 46 - HN SER 45 4.73 +/- 0.65 56.710% * 96.6160% (0.91 4.77 66.32) = 99.806% kept QG MET 102 - HN SER 45 21.95 +/- 8.45 8.098% * 0.3251% (0.73 0.02 0.02) = 0.048% HB3 LYS+ 34 - HN SER 45 12.96 +/- 1.79 4.418% * 0.3979% (0.89 0.02 0.02) = 0.032% HG3 GLU- 60 - HN SER 45 12.84 +/- 1.83 3.583% * 0.3918% (0.88 0.02 0.02) = 0.026% HB ILE 9 - HN SER 45 14.85 +/- 2.16 2.496% * 0.3641% (0.82 0.02 0.02) = 0.017% QB LYS+ 99 - HN SER 45 18.97 +/- 6.47 3.124% * 0.2789% (0.63 0.02 0.02) = 0.016% QB MET 18 - HN SER 45 13.32 +/- 1.22 3.311% * 0.2136% (0.48 0.02 0.02) = 0.013% HB ILE 79 - HN SER 45 14.28 +/- 0.95 2.277% * 0.2789% (0.63 0.02 0.02) = 0.012% HG3 GLN 49 - HN SER 45 11.43 +/- 1.61 8.292% * 0.0711% (0.16 0.02 0.02) = 0.011% QG MET 96 - HN SER 45 18.44 +/- 4.71 3.054% * 0.1253% (0.28 0.02 0.02) = 0.007% HB2 GLU- 19 - HN SER 45 19.94 +/- 1.73 0.935% * 0.2626% (0.59 0.02 0.02) = 0.004% HB3 MET 26 - HN SER 45 20.90 +/- 2.58 0.963% * 0.2136% (0.48 0.02 0.02) = 0.004% HB VAL 97 - HN SER 45 21.80 +/- 5.43 1.335% * 0.1524% (0.34 0.02 0.02) = 0.004% HG2 PRO 17 - HN SER 45 20.26 +/- 2.42 1.170% * 0.0626% (0.14 0.02 0.02) = 0.001% HB VAL 114 - HN SER 45 48.30 +/-15.03 0.234% * 0.2462% (0.55 0.02 0.02) = 0.001% Distance limit 4.79 A violated in 0 structures by 0.24 A, kept. Peak 1009 (5.10, 7.78, 115.55 ppm): 2 chemical-shift based assignments, quality = 0.697, support = 5.51, residual support = 66.3: HA MET 46 - HN SER 45 4.45 +/- 0.28 92.818% * 99.7877% (0.70 5.52 66.32) = 99.984% kept HA THR 11 - HN SER 45 11.22 +/- 1.37 7.182% * 0.2123% (0.41 0.02 0.02) = 0.016% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 1010 (8.90, 7.78, 115.55 ppm): 2 chemical-shift based assignments, quality = 0.818, support = 6.58, residual support = 18.4: HN VAL 43 - HN SER 45 4.78 +/- 0.29 98.324% * 99.8846% (0.82 6.58 18.37) = 99.998% kept HN LEU 7 - HN SER 45 18.74 +/- 1.27 1.676% * 0.1154% (0.31 0.02 0.02) = 0.002% Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 1011 (4.40, 7.78, 115.55 ppm): 9 chemical-shift based assignments, quality = 0.696, support = 1.99, residual support = 4.99: HB THR 42 - HN SER 45 4.84 +/- 0.54 84.206% * 93.9878% (0.70 1.99 5.00) = 99.847% kept HA1 GLY 59 - HN SER 45 15.89 +/- 1.88 3.769% * 1.2116% (0.89 0.02 0.02) = 0.058% HA SER 103 - HN SER 45 25.12 +/- 9.19 3.084% * 0.6017% (0.44 0.02 0.02) = 0.023% HA TYR 107 - HN SER 45 31.74 +/-12.10 3.173% * 0.5542% (0.41 0.02 0.02) = 0.022% HA GLN 56 - HN SER 45 20.76 +/- 1.56 1.382% * 1.2252% (0.90 0.02 0.02) = 0.021% HA ASP- 70 - HN SER 45 24.48 +/- 1.45 0.757% * 0.8976% (0.66 0.02 0.02) = 0.009% HA ARG+ 110 - HN SER 45 37.95 +/-13.50 1.383% * 0.4639% (0.34 0.02 0.02) = 0.008% HA LYS+ 58 - HN SER 45 19.51 +/- 1.66 1.738% * 0.3082% (0.23 0.02 0.02) = 0.007% HA SER 113 - HN SER 45 46.42 +/-14.58 0.508% * 0.7497% (0.55 0.02 0.02) = 0.005% Distance limit 4.47 A violated in 0 structures by 0.46 A, kept. Peak 1012 (4.78, 7.78, 115.55 ppm): 1 chemical-shift based assignment, quality = 0.281, support = 0.02, residual support = 0.02: HA GLN 49 - HN SER 45 12.33 +/- 1.30 100.000% *100.0000% (0.28 0.02 0.02) = 100.000% kept Distance limit 5.29 A violated in 20 structures by 7.04 A, eliminated. Peak unassigned. Peak 1013 (4.77, 8.23, 115.00 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1014 (4.36, 8.23, 115.00 ppm): 9 chemical-shift based assignments, quality = 0.365, support = 1.0, residual support = 1.0: O HA ARG+ 110 - HN THR 111 2.37 +/- 0.14 98.928% * 97.9604% (0.36 10.0 1.00 1.00) = 99.998% kept HA LYS+ 58 - HN THR 111 43.06 +/-14.05 0.176% * 0.2698% (0.50 1.0 0.02 0.02) = 0.000% HA ALA 65 - HN THR 111 44.44 +/-15.28 0.122% * 0.3642% (0.68 1.0 0.02 0.02) = 0.000% HB2 SER 67 - HN THR 111 44.16 +/-15.07 0.086% * 0.4599% (0.86 1.0 0.02 0.02) = 0.000% HA LYS+ 66 - HN THR 111 44.39 +/-15.58 0.164% * 0.1471% (0.27 1.0 0.02 0.02) = 0.000% HA ASN 29 - HN THR 111 42.15 +/-14.75 0.128% * 0.1789% (0.33 1.0 0.02 0.02) = 0.000% HA VAL 4 - HN THR 111 44.97 +/-16.10 0.053% * 0.4274% (0.80 1.0 0.02 0.02) = 0.000% HA ASP- 70 - HN THR 111 45.42 +/-16.37 0.241% * 0.0735% (0.14 1.0 0.02 0.02) = 0.000% HA LYS+ 69 - HN THR 111 45.42 +/-16.08 0.102% * 0.1188% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 1015 (8.23, 8.23, 115.00 ppm): 1 diagonal assignment: HN THR 111 - HN THR 111 (0.89) kept Peak 1016 (1.57, 8.69, 114.78 ppm): 13 chemical-shift based assignments, quality = 0.366, support = 6.85, residual support = 37.6: QD LYS+ 69 - HN SER 67 3.40 +/- 0.55 36.912% * 63.8849% (0.43 7.18 29.65) = 78.282% kept QD LYS+ 66 - HN SER 67 3.02 +/- 0.67 44.583% * 11.4474% (0.09 6.38 78.41) = 16.943% kept HB3 LYS+ 69 - HN SER 67 5.80 +/- 0.80 7.605% * 14.4629% (0.19 3.76 29.65) = 3.651% kept HB3 LYS+ 58 - HN SER 67 7.91 +/- 2.38 4.134% * 5.9659% (0.36 0.82 0.02) = 0.819% kept QD LYS+ 58 - HN SER 67 8.70 +/- 2.13 2.643% * 3.3303% (0.38 0.43 0.02) = 0.292% kept HG3 LYS+ 34 - HN SER 67 13.92 +/- 1.86 0.529% * 0.1893% (0.46 0.02 0.02) = 0.003% QG2 THR 10 - HN SER 67 14.33 +/- 1.28 0.532% * 0.1671% (0.41 0.02 0.02) = 0.003% HG LEU 61 - HN SER 67 12.39 +/- 2.89 1.503% * 0.0570% (0.14 0.02 0.02) = 0.003% HB2 LEU 57 - HN SER 67 14.26 +/- 1.91 0.510% * 0.1161% (0.28 0.02 0.02) = 0.002% HG2 ARG+ 47 - HN SER 67 18.87 +/- 1.57 0.216% * 0.1489% (0.36 0.02 0.02) = 0.001% HB3 GLN 49 - HN SER 67 13.93 +/- 1.18 0.502% * 0.0406% (0.10 0.02 0.02) = 0.001% HD3 LYS+ 20 - HN SER 67 17.65 +/- 1.85 0.275% * 0.0570% (0.14 0.02 0.02) = 0.001% QB ARG+ 115 - HN SER 67 49.50 +/-16.08 0.058% * 0.1326% (0.32 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 1017 (1.78, 8.69, 114.78 ppm): 9 chemical-shift based assignments, quality = 0.468, support = 7.19, residual support = 74.1: HB3 LYS+ 66 - HN SER 67 3.44 +/- 0.38 47.231% * 85.4482% (0.50 7.62 78.41) = 90.948% kept QD1 LEU 71 - HN SER 67 3.86 +/- 1.21 39.758% * 9.3381% (0.14 2.99 33.40) = 8.367% kept HB3 LYS+ 58 - HN SER 67 7.91 +/- 2.38 6.656% * 4.4180% (0.24 0.82 0.02) = 0.663% kept HB2 LEU 61 - HN SER 67 11.69 +/- 2.82 1.920% * 0.2126% (0.47 0.02 0.02) = 0.009% QB GLU- 3 - HN SER 67 10.16 +/- 1.12 2.058% * 0.1949% (0.43 0.02 0.02) = 0.009% HD2 LYS+ 20 - HN SER 67 17.19 +/- 1.53 0.437% * 0.2247% (0.50 0.02 0.02) = 0.002% QG2 THR 10 - HN SER 67 14.33 +/- 1.28 0.768% * 0.0575% (0.13 0.02 0.02) = 0.001% QB ARG+ 78 - HN SER 67 14.12 +/- 1.21 0.768% * 0.0500% (0.11 0.02 0.02) = 0.001% QB LYS+ 109 - HN SER 67 35.83 +/-13.51 0.405% * 0.0560% (0.13 0.02 0.02) = 0.001% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 1018 (2.63, 8.69, 114.78 ppm): 8 chemical-shift based assignments, quality = 0.497, support = 3.0, residual support = 50.7: HB3 ASP- 70 - HN SER 67 3.38 +/- 0.50 84.146% * 97.6270% (0.50 3.00 50.75) = 99.944% kept HE2 LYS+ 32 - HN SER 67 12.26 +/- 1.75 2.944% * 0.6564% (0.50 0.02 0.02) = 0.024% QB ASN 29 - HN SER 67 8.49 +/- 1.16 10.085% * 0.1825% (0.14 0.02 0.02) = 0.022% QB ASP- 105 - HN SER 67 29.28 +/- 9.85 0.795% * 0.3454% (0.26 0.02 0.02) = 0.003% QB MET 102 - HN SER 67 27.46 +/- 7.26 0.357% * 0.6550% (0.50 0.02 0.02) = 0.003% HB3 ASP- 6 - HN SER 67 16.87 +/- 0.46 0.817% * 0.1461% (0.11 0.02 0.02) = 0.001% QB ASP- 112 - HN SER 67 43.14 +/-14.01 0.414% * 0.2239% (0.17 0.02 0.02) = 0.001% QE LYS+ 99 - HN SER 67 25.66 +/- 7.34 0.444% * 0.1637% (0.13 0.02 0.02) = 0.001% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 1019 (3.88, 8.69, 114.78 ppm): 10 chemical-shift based assignments, quality = 0.476, support = 5.65, residual support = 24.0: O HB3 SER 67 - HN SER 67 3.00 +/- 0.32 70.998% * 76.6454% (0.47 10.0 5.64 23.71) = 94.111% kept HA LEU 68 - HN SER 67 5.22 +/- 0.22 14.847% * 22.9142% (0.50 1.0 5.71 29.12) = 5.884% kept HB3 SER 27 - HN SER 67 7.16 +/- 1.29 10.770% * 0.0125% (0.08 1.0 0.02 0.95) = 0.002% HA LYS+ 33 - HN SER 67 14.02 +/- 1.08 0.828% * 0.0588% (0.36 1.0 0.02 0.02) = 0.001% QB SER 95 - HN SER 67 24.29 +/- 6.86 0.818% * 0.0524% (0.32 1.0 0.02 0.02) = 0.001% HA1 GLY 108 - HN SER 67 38.93 +/-13.79 0.564% * 0.0727% (0.45 1.0 0.02 0.02) = 0.001% HA VAL 39 - HN SER 67 20.10 +/- 2.45 0.355% * 0.0588% (0.36 1.0 0.02 0.02) = 0.000% HA VAL 38 - HN SER 67 18.72 +/- 1.86 0.376% * 0.0524% (0.32 1.0 0.02 0.02) = 0.000% HB THR 41 - HN SER 67 21.31 +/- 3.11 0.289% * 0.0524% (0.32 1.0 0.02 0.02) = 0.000% HB3 SER 45 - HN SER 67 24.06 +/- 1.03 0.156% * 0.0803% (0.50 1.0 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 1020 (4.34, 8.69, 114.78 ppm): 9 chemical-shift based assignments, quality = 0.439, support = 6.24, residual support = 63.6: O HA LYS+ 66 - HN SER 67 3.01 +/- 0.38 51.222% * 55.3119% (0.50 10.0 6.56 78.41) = 73.122% kept O HB2 SER 67 - HN SER 67 3.61 +/- 0.36 32.385% * 29.3606% (0.26 10.0 5.58 23.71) = 24.541% kept HA LYS+ 69 - HN SER 67 5.97 +/- 0.47 7.109% * 8.4303% (0.48 1.0 3.13 29.65) = 1.547% kept HA ALA 65 - HN SER 67 6.86 +/- 0.23 4.510% * 6.7538% (0.40 1.0 3.02 0.02) = 0.786% kept HA ASN 29 - HN SER 67 9.25 +/- 1.05 2.241% * 0.0558% (0.50 1.0 0.02 0.02) = 0.003% HA ASP- 75 - HN SER 67 13.36 +/- 0.74 0.620% * 0.0338% (0.30 1.0 0.02 0.02) = 0.001% HA VAL 4 - HN SER 67 10.51 +/- 1.11 1.326% * 0.0098% (0.09 1.0 0.02 0.02) = 0.000% HA ASP- 55 - HN SER 67 16.44 +/- 1.44 0.375% * 0.0209% (0.19 1.0 0.02 0.02) = 0.000% HA SER 95 - HN SER 67 28.02 +/- 7.39 0.213% * 0.0229% (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 1021 (5.30, 8.69, 114.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1022 (8.26, 8.69, 114.78 ppm): 6 chemical-shift based assignments, quality = 0.491, support = 10.4, residual support = 50.7: T HN ASP- 70 - HN SER 67 2.78 +/- 0.41 96.900% * 99.7802% (0.49 10.00 10.41 50.75) = 99.999% kept HN ASP- 52 - HN SER 67 11.73 +/- 1.38 1.649% * 0.0456% (0.22 1.00 0.02 0.02) = 0.001% HN ASP- 55 - HN SER 67 15.51 +/- 1.60 0.687% * 0.0382% (0.19 1.00 0.02 0.02) = 0.000% HN ASP- 90 - HN SER 67 26.50 +/- 2.61 0.143% * 0.0850% (0.42 1.00 0.02 0.02) = 0.000% HN THR 111 - HN SER 67 44.32 +/-15.46 0.416% * 0.0227% (0.11 1.00 0.02 0.02) = 0.000% HN SER 103 - HN SER 67 30.83 +/- 8.44 0.205% * 0.0283% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 1023 (8.68, 8.69, 114.78 ppm): 1 diagonal assignment: HN SER 67 - HN SER 67 (0.46) kept Peak 1024 (4.67, 8.69, 114.78 ppm): 7 chemical-shift based assignments, quality = 0.305, support = 5.74, residual support = 23.4: O HA SER 67 - HN SER 67 2.86 +/- 0.04 70.401% * 96.1268% (0.30 10.0 5.81 23.71) = 98.696% kept HA SER 27 - HN SER 67 4.67 +/- 1.15 25.391% * 3.5115% (0.34 1.0 0.65 0.95) = 1.300% kept HA LEU 61 - HN SER 67 11.66 +/- 1.90 1.425% * 0.0961% (0.30 1.0 0.02 0.02) = 0.002% HA MET 18 - HN SER 67 21.26 +/- 2.96 0.411% * 0.1463% (0.46 1.0 0.02 0.02) = 0.001% HA ASP- 63 - HN SER 67 9.62 +/- 0.91 1.978% * 0.0245% (0.08 1.0 0.02 0.02) = 0.001% HA ARG+ 47 - HN SER 67 17.81 +/- 0.96 0.301% * 0.0595% (0.19 1.0 0.02 0.02) = 0.000% HA ASN 88 - HN SER 67 27.12 +/- 2.46 0.093% * 0.0353% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 1025 (7.38, 8.69, 114.78 ppm): 2 chemical-shift based assignments, quality = 0.5, support = 7.3, residual support = 78.4: HN LYS+ 66 - HN SER 67 4.01 +/- 0.34 99.274% * 99.9576% (0.50 7.30 78.41) = 100.000% kept QE PHE 16 - HN SER 67 22.41 +/- 2.36 0.726% * 0.0424% (0.08 0.02 0.02) = 0.000% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 1026 (1.41, 8.69, 114.78 ppm): 8 chemical-shift based assignments, quality = 0.459, support = 6.57, residual support = 76.9: HG3 LYS+ 66 - HN SER 67 2.18 +/- 0.60 64.245% * 39.6076% (0.46 6.52 78.41) = 66.200% kept HG2 LYS+ 66 - HN SER 67 3.17 +/- 0.70 30.060% * 40.7621% (0.45 6.90 78.41) = 31.877% kept QB ALA 65 - HN SER 67 5.59 +/- 0.46 3.838% * 19.2110% (0.48 3.02 0.02) = 1.918% kept HG2 LYS+ 58 - HN SER 67 10.07 +/- 2.10 1.042% * 0.1055% (0.40 0.02 0.02) = 0.003% QG2 THR 10 - HN SER 67 14.33 +/- 1.28 0.272% * 0.1310% (0.50 0.02 0.02) = 0.001% HB2 ARG+ 74 - HN SER 67 11.69 +/- 0.92 0.462% * 0.0693% (0.26 0.02 0.02) = 0.001% QB ALA 13 - HN SER 67 22.09 +/- 1.65 0.069% * 0.0905% (0.34 0.02 0.02) = 0.000% QG LYS+ 119 - HN SER 67 60.54 +/-16.96 0.012% * 0.0231% (0.09 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 1027 (2.92, 8.69, 114.78 ppm): 13 chemical-shift based assignments, quality = 0.448, support = 8.12, residual support = 49.8: HB2 ASP- 70 - HN SER 67 3.09 +/- 0.66 66.848% * 85.0286% (0.45 8.26 50.75) = 98.086% kept HB2 ASP- 63 - HN SER 67 8.07 +/- 1.64 7.723% * 11.4112% (0.45 1.11 0.02) = 1.521% kept HG2 MET 26 - HN SER 67 7.62 +/- 1.20 8.803% * 2.2957% (0.09 1.14 7.87) = 0.349% kept HB2 ASP- 30 - HN SER 67 8.31 +/- 1.43 6.158% * 0.2060% (0.45 0.02 0.52) = 0.022% HD3 ARG+ 74 - HN SER 67 11.69 +/- 2.35 2.959% * 0.1486% (0.32 0.02 0.02) = 0.008% HE3 LYS+ 58 - HN SER 67 10.00 +/- 2.71 2.947% * 0.1300% (0.28 0.02 0.02) = 0.007% HE2 LYS+ 33 - HN SER 67 14.21 +/- 1.49 0.893% * 0.1300% (0.28 0.02 0.02) = 0.002% HD3 LYS+ 33 - HN SER 67 15.16 +/- 1.57 0.794% * 0.1300% (0.28 0.02 0.02) = 0.002% HB2 PHE 51 - HN SER 67 13.86 +/- 1.18 0.963% * 0.0783% (0.17 0.02 0.02) = 0.001% HE3 LYS+ 33 - HN SER 67 13.97 +/- 1.47 0.954% * 0.0709% (0.15 0.02 0.02) = 0.001% HB3 PHE 16 - HN SER 67 26.10 +/- 3.53 0.228% * 0.2216% (0.48 0.02 0.02) = 0.001% HB2 ASP- 54 - HN SER 67 17.36 +/- 1.96 0.477% * 0.0783% (0.17 0.02 0.02) = 0.001% HB3 TYR 107 - HN SER 67 37.09 +/-12.80 0.253% * 0.0709% (0.15 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 1028 (8.53, 8.69, 114.78 ppm): 1 chemical-shift based assignment, quality = 0.497, support = 0.02, residual support = 0.02: HN TYR 22 - HN SER 67 12.51 +/- 1.01 100.000% *100.0000% (0.50 0.02 0.02) = 100.000% kept Distance limit 4.69 A violated in 20 structures by 7.82 A, eliminated. Peak unassigned. Peak 1029 (1.92, 8.69, 114.78 ppm): 6 chemical-shift based assignments, quality = 0.354, support = 7.2, residual support = 73.7: HB2 LYS+ 66 - HN SER 67 2.55 +/- 0.82 77.165% * 68.3578% (0.36 7.50 78.41) = 89.491% kept HB2 LEU 71 - HN SER 67 5.02 +/- 0.65 20.059% * 30.8548% (0.26 4.67 33.40) = 10.501% kept HB3 GLN 56 - HN SER 67 14.41 +/- 2.22 0.856% * 0.2460% (0.49 0.02 0.02) = 0.004% HB3 LYS+ 33 - HN SER 67 12.80 +/- 1.21 1.247% * 0.1222% (0.24 0.02 0.02) = 0.003% HB3 GLU- 19 - HN SER 67 20.37 +/- 3.31 0.381% * 0.2096% (0.42 0.02 0.02) = 0.001% QB GLU- 94 - HN SER 67 24.95 +/- 6.69 0.291% * 0.2096% (0.42 0.02 0.02) = 0.001% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 1030 (8.44, 8.69, 114.78 ppm): 5 chemical-shift based assignments, quality = 0.435, support = 8.97, residual support = 29.7: T HN LYS+ 69 - HN SER 67 4.11 +/- 0.41 97.683% * 99.7805% (0.43 10.00 8.97 29.65) = 99.999% kept HN ASP- 15 - HN SER 67 26.39 +/- 2.83 0.460% * 0.1088% (0.47 1.00 0.02 0.02) = 0.001% HN SER 95 - HN SER 67 27.54 +/- 6.95 0.932% * 0.0320% (0.14 1.00 0.02 0.02) = 0.000% HN ALA 13 - HN SER 67 24.68 +/- 1.57 0.517% * 0.0355% (0.15 1.00 0.02 0.02) = 0.000% HN GLU- 89 - HN SER 67 27.14 +/- 2.56 0.407% * 0.0432% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 1031 (7.34, 7.96, 114.55 ppm): 5 chemical-shift based assignments, quality = 0.499, support = 4.74, residual support = 153.5: O HD22 ASN 12 - HD21 ASN 12 1.73 +/- 0.00 93.205% * 94.0714% (0.50 10.0 4.74 153.81) = 99.815% kept HN THR 14 - HD21 ASN 12 6.30 +/- 1.12 2.817% * 5.6479% (0.12 1.0 5.07 13.27) = 0.181% kept HN THR 41 - HD21 ASN 12 11.96 +/- 3.73 1.794% * 0.0818% (0.43 1.0 0.02 0.02) = 0.002% HN VAL 38 - HD21 ASN 12 13.24 +/- 3.61 1.127% * 0.1087% (0.58 1.0 0.02 0.28) = 0.001% QE PHE 16 - HD21 ASN 12 9.90 +/- 2.22 1.057% * 0.0902% (0.48 1.0 0.02 0.02) = 0.001% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 1032 (7.98, 7.96, 114.55 ppm): 1 diagonal assignment: HD21 ASN 12 - HD21 ASN 12 (0.54) kept Peak 1033 (3.09, 7.96, 114.55 ppm): 4 chemical-shift based assignments, quality = 0.315, support = 5.11, residual support = 153.8: O HB2 ASN 12 - HD21 ASN 12 3.15 +/- 0.62 78.034% * 99.8120% (0.31 10.0 5.11 153.81) = 99.983% kept HD2 ARG+ 47 - HD21 ASN 12 7.82 +/- 2.22 14.257% * 0.0586% (0.18 1.0 0.02 0.02) = 0.011% HB2 PHE 91 - HD21 ASN 12 9.92 +/- 2.00 7.192% * 0.0647% (0.20 1.0 0.02 0.02) = 0.006% HA VAL 73 - HD21 ASN 12 19.14 +/- 2.89 0.517% * 0.0647% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 1035 (2.82, 7.96, 114.55 ppm): 1 chemical-shift based assignment, quality = 0.537, support = 5.12, residual support = 153.8: O HB3 ASN 12 - HD21 ASN 12 3.46 +/- 0.53 100.000% *100.0000% (0.54 10.0 5.12 153.81) = 100.000% kept Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 1037 (0.66, 7.96, 114.55 ppm): 2 chemical-shift based assignments, quality = 0.593, support = 0.02, residual support = 0.02: QD1 ILE 48 - HD21 ASN 12 8.24 +/- 2.54 80.382% * 50.0000% (0.59 0.02 0.02) = 80.382% kept QD1 LEU 31 - HD21 ASN 12 14.13 +/- 2.60 19.618% * 50.0000% (0.59 0.02 0.02) = 19.618% kept Distance limit 4.92 A violated in 17 structures by 3.56 A, eliminated. Peak unassigned. Peak 1038 (7.95, 7.34, 114.66 ppm): 2 chemical-shift based assignments, quality = 0.252, support = 4.74, residual support = 153.8: O T HD21 ASN 12 - HD22 ASN 12 1.73 +/- 0.00 99.964% * 99.8021% (0.25 10.0 10.00 4.74 153.81) = 100.000% kept HN TRP 117 - HD22 ASN 12 55.84 +/-16.69 0.036% * 0.1979% (0.50 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 1039 (3.08, 7.34, 114.66 ppm): 5 chemical-shift based assignments, quality = 0.465, support = 4.14, residual support = 153.8: O HB2 ASN 12 - HD22 ASN 12 3.43 +/- 0.59 73.870% * 99.7839% (0.46 10.0 4.14 153.81) = 99.975% kept HD2 ARG+ 47 - HD22 ASN 12 8.04 +/- 2.40 16.418% * 0.0764% (0.36 1.0 0.02 0.02) = 0.017% HB2 PHE 91 - HD22 ASN 12 10.46 +/- 2.19 6.256% * 0.0808% (0.38 1.0 0.02 0.02) = 0.007% HE2 LYS+ 34 - HD22 ASN 12 16.01 +/- 4.29 1.985% * 0.0418% (0.19 1.0 0.02 0.02) = 0.001% HB2 TYR 107 - HD22 ASN 12 31.84 +/-10.38 1.471% * 0.0172% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 1040 (0.68, 7.34, 114.66 ppm): 8 chemical-shift based assignments, quality = 0.314, support = 6.55, residual support = 51.2: QG1 VAL 82 - HD22 ASN 12 3.60 +/- 1.51 63.679% * 99.2884% (0.31 6.55 51.21) = 99.947% kept QD1 ILE 48 - HD22 ASN 12 8.40 +/- 2.41 26.367% * 0.0875% (0.09 0.02 0.02) = 0.036% QD1 ILE 79 - HD22 ASN 12 11.38 +/- 2.19 4.033% * 0.0989% (0.10 0.02 0.02) = 0.006% QD1 LEU 31 - HD22 ASN 12 14.27 +/- 2.61 1.957% * 0.1390% (0.14 0.02 0.02) = 0.004% QD1 LEU 57 - HD22 ASN 12 11.36 +/- 1.87 2.078% * 0.0989% (0.10 0.02 0.02) = 0.003% QG2 VAL 73 - HD22 ASN 12 16.67 +/- 3.26 0.965% * 0.1113% (0.12 0.02 0.02) = 0.002% QG1 VAL 4 - HD22 ASN 12 19.91 +/- 2.66 0.518% * 0.0771% (0.08 0.02 0.02) = 0.001% QG2 VAL 4 - HD22 ASN 12 20.05 +/- 2.83 0.401% * 0.0989% (0.10 0.02 0.02) = 0.001% Distance limit 4.44 A violated in 2 structures by 0.35 A, kept. Peak 1041 (2.82, 7.34, 114.66 ppm): 1 chemical-shift based assignment, quality = 0.5, support = 4.14, residual support = 153.8: O HB3 ASN 12 - HD22 ASN 12 3.70 +/- 0.45 100.000% *100.0000% (0.50 10.0 4.14 153.81) = 100.000% kept Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 1042 (7.34, 7.34, 114.66 ppm): 1 diagonal assignment: HD22 ASN 12 - HD22 ASN 12 (0.29) kept Peak 1043 (2.44, 7.34, 114.66 ppm): 3 chemical-shift based assignments, quality = 0.449, support = 3.84, residual support = 26.9: HB3 ASP- 83 - HD22 ASN 12 4.92 +/- 1.84 63.011% * 92.6948% (0.46 3.93 28.03) = 95.934% kept HB3 ASP- 90 - HD22 ASN 12 7.12 +/- 1.74 35.362% * 6.9863% (0.08 1.72 0.34) = 4.058% kept HG3 MET 26 - HD22 ASN 12 23.28 +/- 2.91 1.626% * 0.3189% (0.31 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 2 structures by 0.28 A, kept. Peak 1044 (4.80, 7.34, 114.66 ppm): 1 chemical-shift based assignment, quality = 0.5, support = 0.02, residual support = 0.02: HA GLN 49 - HD22 ASN 12 12.56 +/- 1.59 100.000% *100.0000% (0.50 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 7.06 A, eliminated. Peak unassigned. Peak 1045 (4.27, 7.34, 114.66 ppm): 8 chemical-shift based assignments, quality = 0.434, support = 0.02, residual support = 0.02: HA LEU 35 - HD22 ASN 12 12.91 +/- 3.71 33.500% * 22.2553% (0.52 0.02 0.02) = 49.487% kept HB THR 62 - HD22 ASN 12 17.01 +/- 3.10 15.918% * 21.4779% (0.50 0.02 0.02) = 22.693% kept HA LEU 71 - HD22 ASN 12 21.77 +/- 2.63 7.938% * 13.4985% (0.31 0.02 0.02) = 7.112% kept HA GLU- 94 - HD22 ASN 12 16.94 +/- 2.65 19.175% * 5.5494% (0.13 0.02 0.02) = 7.063% kept HA LYS+ 109 - HD22 ASN 12 36.57 +/-12.00 7.347% * 10.8328% (0.25 0.02 0.02) = 5.283% kept HA THR 111 - HD22 ASN 12 41.37 +/-13.31 3.749% * 15.2873% (0.36 0.02 0.02) = 3.804% kept HB2 SER 27 - HD22 ASN 12 23.05 +/- 2.72 6.907% * 5.5494% (0.13 0.02 0.02) = 2.544% kept HA MET 26 - HD22 ASN 12 25.01 +/- 2.77 5.466% * 5.5494% (0.13 0.02 0.02) = 2.014% kept Distance limit 5.50 A violated in 18 structures by 5.98 A, eliminated. Peak unassigned. Peak 1047 (0.85, 7.34, 114.66 ppm): 12 chemical-shift based assignments, quality = 0.377, support = 2.36, residual support = 2.03: QG2 VAL 84 - HD22 ASN 12 5.53 +/- 1.59 29.538% * 17.7536% (0.27 2.79 2.29) = 30.640% kept QG1 VAL 84 - HD22 ASN 12 6.59 +/- 1.41 16.664% * 26.4313% (0.43 2.62 2.29) = 25.734% kept QG2 VAL 39 - HD22 ASN 12 9.05 +/- 4.48 18.426% * 20.8050% (0.40 2.25 2.00) = 22.398% kept QG2 ILE 9 - HD22 ASN 12 8.89 +/- 2.87 12.197% * 15.3561% (0.42 1.59 1.39) = 10.944% kept QD1 ILE 9 - HD22 ASN 12 8.72 +/- 2.60 10.000% * 16.7828% (0.46 1.55 1.39) = 9.806% kept QD2 LEU 37 - HD22 ASN 12 11.86 +/- 3.06 4.118% * 1.4462% (0.51 0.12 0.02) = 0.348% kept QD1 LEU 50 - HD22 ASN 12 13.85 +/- 1.82 1.543% * 0.8033% (0.42 0.08 0.02) = 0.072% QG2 ILE 79 - HD22 ASN 12 9.73 +/- 1.78 4.591% * 0.1178% (0.25 0.02 0.02) = 0.032% QD1 LEU 7 - HD22 ASN 12 14.02 +/- 2.46 1.440% * 0.1370% (0.29 0.02 0.02) = 0.012% QD1 LEU 68 - HD22 ASN 12 17.46 +/- 2.70 0.786% * 0.2420% (0.52 0.02 0.02) = 0.011% HG LEU 71 - HD22 ASN 12 20.87 +/- 2.48 0.449% * 0.0825% (0.18 0.02 0.02) = 0.002% QG1 VAL 114 - HD22 ASN 12 40.66 +/-12.63 0.248% * 0.0424% (0.09 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.06 A, kept. Peak 1049 (3.91, 7.34, 114.66 ppm): 6 chemical-shift based assignments, quality = 0.298, support = 0.723, residual support = 1.75: QA GLY 86 - HD22 ASN 12 5.73 +/- 2.44 62.432% * 59.2457% (0.31 0.75 2.05) = 83.026% kept HA VAL 38 - HD22 ASN 12 14.41 +/- 3.75 22.371% * 32.6612% (0.21 0.61 0.28) = 16.401% kept HD3 PRO 23 - HD22 ASN 12 18.84 +/- 3.09 3.728% * 2.3361% (0.46 0.02 0.02) = 0.195% kept HA2 GLY 76 - HD22 ASN 12 19.93 +/- 2.08 2.752% * 2.4045% (0.48 0.02 0.02) = 0.149% kept HA LYS+ 33 - HD22 ASN 12 14.93 +/- 2.49 7.154% * 0.8885% (0.18 0.02 0.02) = 0.143% kept HB3 SER 27 - HD22 ASN 12 22.55 +/- 2.69 1.563% * 2.4640% (0.49 0.02 0.02) = 0.086% Distance limit 5.50 A violated in 2 structures by 0.37 A, kept. Peak 1050 (4.58, 8.10, 114.21 ppm): 3 chemical-shift based assignments, quality = 0.742, support = 2.76, residual support = 11.3: O HA ASP- 105 - HN THR 106 2.64 +/- 0.43 99.707% * 99.8747% (0.74 10.0 2.76 11.34) = 100.000% kept HA ASP- 112 - HN THR 106 21.02 +/- 0.88 0.247% * 0.0999% (0.74 1.0 0.02 0.02) = 0.000% HA TRP 117 - HN THR 106 37.11 +/- 3.03 0.046% * 0.0254% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 1051 (8.10, 8.10, 114.21 ppm): 1 diagonal assignment: HN THR 106 - HN THR 106 (0.74) kept Peak 1052 (4.78, 8.10, 114.21 ppm): 1 chemical-shift based assignment, quality = 0.102, support = 0.02, residual support = 0.02: HA GLN 49 - HN THR 106 30.64 +/- 8.73 100.000% *100.0000% (0.10 0.02 0.02) = 100.000% kept Distance limit 4.09 A violated in 20 structures by 26.55 A, eliminated. Peak unassigned. Peak 1053 (4.08, 8.10, 114.21 ppm): 6 chemical-shift based assignments, quality = 0.443, support = 2.34, residual support = 6.52: O HB THR 106 - HN THR 106 2.82 +/- 0.57 52.086% * 48.1666% (0.43 10.0 2.31 6.52) = 51.029% kept O HA THR 106 - HN THR 106 2.89 +/- 0.07 46.657% * 51.6017% (0.46 10.0 2.36 6.52) = 48.970% kept HB2 SER 45 - HN THR 106 28.73 +/-11.79 0.678% * 0.0738% (0.66 1.0 0.02 0.02) = 0.001% HA1 GLY 25 - HN THR 106 35.30 +/-13.01 0.167% * 0.0851% (0.76 1.0 0.02 0.02) = 0.000% HA1 GLY 40 - HN THR 106 31.13 +/-11.88 0.398% * 0.0212% (0.19 1.0 0.02 0.02) = 0.000% HA LYS+ 120 - HN THR 106 46.20 +/- 3.82 0.015% * 0.0516% (0.46 1.0 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 1054 (1.01, 8.10, 114.21 ppm): 4 chemical-shift based assignments, quality = 0.73, support = 2.88, residual support = 6.52: QG2 THR 106 - HN THR 106 3.46 +/- 0.25 93.112% * 98.2023% (0.73 2.88 6.52) = 99.956% kept QG1 VAL 43 - HN THR 106 24.21 +/- 8.41 4.133% * 0.5136% (0.55 0.02 0.02) = 0.023% QG2 THR 62 - HN THR 106 25.91 +/- 8.12 2.274% * 0.6933% (0.74 0.02 0.02) = 0.017% QG1 VAL 38 - HN THR 106 26.95 +/- 9.23 0.481% * 0.5908% (0.63 0.02 0.02) = 0.003% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 1055 (2.65, 8.10, 114.21 ppm): 6 chemical-shift based assignments, quality = 0.741, support = 2.76, residual support = 11.3: QB ASP- 105 - HN THR 106 2.96 +/- 0.90 94.290% * 97.9998% (0.74 2.76 11.34) = 99.980% kept QB MET 102 - HN THR 106 10.80 +/- 1.04 4.033% * 0.2714% (0.28 0.02 0.02) = 0.012% QB ASP- 112 - HN THR 106 18.92 +/- 0.99 0.546% * 0.7169% (0.75 0.02 0.02) = 0.004% HE2 LYS+ 32 - HN THR 106 31.23 +/-10.20 0.767% * 0.2973% (0.31 0.02 0.02) = 0.002% HB2 ASP- 75 - HN THR 106 36.45 +/-12.95 0.172% * 0.4679% (0.49 0.02 0.02) = 0.001% HB3 ASP- 70 - HN THR 106 35.42 +/-12.13 0.193% * 0.2467% (0.26 0.02 0.02) = 0.001% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 1058 (8.34, 8.10, 114.21 ppm): 11 chemical-shift based assignments, quality = 0.729, support = 2.91, residual support = 11.3: T HN ASP- 105 - HN THR 106 3.73 +/- 0.27 80.137% * 96.3939% (0.73 10.00 2.91 11.34) = 99.737% kept HN ASP- 104 - HN THR 106 7.25 +/- 0.57 11.501% * 1.6091% (0.17 1.00 1.45 0.02) = 0.239% kept T HN GLN 56 - HN THR 106 33.61 +/-10.59 1.582% * 0.4862% (0.37 10.00 0.02 0.02) = 0.010% T HN GLU- 3 - HN THR 106 37.70 +/-13.41 0.612% * 0.9966% (0.75 10.00 0.02 0.02) = 0.008% HN ASP- 83 - HN THR 106 29.19 +/-10.21 1.630% * 0.0945% (0.72 1.00 0.02 0.02) = 0.002% HN GLU- 101 - HN THR 106 15.28 +/- 1.52 1.442% * 0.0945% (0.72 1.00 0.02 0.02) = 0.002% HN ASN 88 - HN THR 106 29.81 +/- 9.84 1.148% * 0.0964% (0.73 1.00 0.02 0.02) = 0.001% HN ASP- 112 - HN THR 106 20.02 +/- 0.88 0.544% * 0.0945% (0.72 1.00 0.02 0.02) = 0.001% HN THR 11 - HN THR 106 30.72 +/- 8.59 0.387% * 0.0725% (0.55 1.00 0.02 0.02) = 0.000% HN VAL 39 - HN THR 106 31.26 +/-10.82 0.646% * 0.0278% (0.21 1.00 0.02 0.02) = 0.000% HN LEU 28 - HN THR 106 33.47 +/-11.00 0.371% * 0.0341% (0.26 1.00 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 1061 (6.86, 6.87, 113.96 ppm): 1 diagonal assignment: HE22 GLN 56 - HE22 GLN 56 (0.98) kept Peak 1062 (2.09, 6.87, 113.96 ppm): 7 chemical-shift based assignments, quality = 0.977, support = 4.39, residual support = 233.6: O HG3 GLN 56 - HE22 GLN 56 3.63 +/- 0.49 54.365% * 96.2717% (1.00 10.0 4.38 233.61) = 97.288% kept HB2 GLN 56 - HE22 GLN 56 4.10 +/- 0.56 41.346% * 3.5243% (0.15 1.0 4.75 233.61) = 2.709% kept HB2 LEU 28 - HE22 GLN 56 16.16 +/- 3.43 1.447% * 0.0944% (0.98 1.0 0.02 0.02) = 0.003% HB2 LYS+ 34 - HE22 GLN 56 19.51 +/- 3.91 0.860% * 0.0214% (0.22 1.0 0.02 0.02) = 0.000% HB VAL 43 - HE22 GLN 56 22.33 +/- 3.11 0.319% * 0.0545% (0.57 1.0 0.02 0.02) = 0.000% HB2 LEU 31 - HE22 GLN 56 15.76 +/- 2.38 0.911% * 0.0169% (0.18 1.0 0.02 0.02) = 0.000% HB VAL 38 - HE22 GLN 56 20.32 +/- 3.56 0.752% * 0.0169% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 1063 (7.59, 6.87, 113.96 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 3.62, residual support = 233.6: O T HE21 GLN 56 - HE22 GLN 56 1.73 +/- 0.00 99.358% * 99.8478% (0.92 10.0 10.00 3.62 233.61) = 100.000% kept HN TYR 77 - HE22 GLN 56 11.90 +/- 1.50 0.369% * 0.0656% (0.61 1.0 1.00 0.02 0.84) = 0.000% HN ASP- 75 - HE22 GLN 56 12.89 +/- 1.33 0.273% * 0.0866% (0.80 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.50 A violated in 0 structures by 0.00 A, kept. Peak 1065 (2.09, 7.59, 114.06 ppm): 7 chemical-shift based assignments, quality = 0.855, support = 5.77, residual support = 233.6: O HG3 GLN 56 - HE21 GLN 56 3.01 +/- 0.50 54.018% * 95.4610% (0.88 10.0 5.76 233.61) = 96.424% kept HB2 GLN 56 - HE21 GLN 56 3.35 +/- 0.89 44.080% * 4.3367% (0.14 1.0 5.89 233.61) = 3.575% kept HB2 LEU 28 - HE21 GLN 56 15.91 +/- 2.99 0.483% * 0.0936% (0.86 1.0 0.02 0.02) = 0.001% HB VAL 43 - HE21 GLN 56 21.78 +/- 2.53 0.187% * 0.0540% (0.50 1.0 0.02 0.02) = 0.000% HB2 LEU 31 - HE21 GLN 56 15.29 +/- 1.90 0.509% * 0.0167% (0.15 1.0 0.02 0.02) = 0.000% HB2 LYS+ 34 - HE21 GLN 56 18.93 +/- 3.29 0.396% * 0.0213% (0.20 1.0 0.02 0.02) = 0.000% HB VAL 38 - HE21 GLN 56 19.64 +/- 2.85 0.327% * 0.0167% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 1066 (6.86, 7.59, 114.06 ppm): 2 chemical-shift based assignments, quality = 0.85, support = 3.62, residual support = 233.6: O HE22 GLN 56 - HE21 GLN 56 1.73 +/- 0.00 97.389% * 99.9611% (0.85 10.0 3.62 233.61) = 99.999% kept QE TYR 77 - HE21 GLN 56 6.42 +/- 1.47 2.611% * 0.0389% (0.33 1.0 0.02 0.84) = 0.001% Distance limit 2.46 A violated in 0 structures by 0.00 A, kept. Peak 1067 (2.31, 7.59, 114.06 ppm): 1 chemical-shift based assignment, quality = 0.873, support = 5.9, residual support = 233.6: O HG2 GLN 56 - HE21 GLN 56 3.44 +/- 0.39 100.000% *100.0000% (0.87 10.0 5.90 233.61) = 100.000% kept Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 1068 (7.59, 7.59, 114.06 ppm): 1 diagonal assignment: HE21 GLN 56 - HE21 GLN 56 (0.83) kept Peak 1069 (1.93, 7.59, 114.06 ppm): 7 chemical-shift based assignments, quality = 0.736, support = 5.63, residual support = 233.5: HB3 GLN 56 - HE21 GLN 56 2.42 +/- 0.87 86.354% * 98.6298% (0.74 5.64 233.61) = 99.954% kept HB2 LEU 71 - HE21 GLN 56 11.24 +/- 2.87 9.375% * 0.3202% (0.67 0.02 0.02) = 0.035% HB2 LYS+ 66 - HE21 GLN 56 14.95 +/- 3.31 1.509% * 0.2040% (0.43 0.02 0.02) = 0.004% HB3 GLU- 19 - HE21 GLN 56 19.18 +/- 2.80 0.680% * 0.4107% (0.86 0.02 0.02) = 0.003% QB GLU- 94 - HE21 GLN 56 21.51 +/- 6.69 0.965% * 0.2541% (0.53 0.02 0.02) = 0.003% HB3 LYS+ 33 - HE21 GLN 56 21.15 +/- 2.13 0.501% * 0.1165% (0.24 0.02 0.02) = 0.001% HB2 MET 46 - HE21 GLN 56 21.30 +/- 2.09 0.616% * 0.0647% (0.14 0.02 0.02) = 0.000% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 1070 (4.40, 7.59, 114.06 ppm): 9 chemical-shift based assignments, quality = 0.853, support = 6.22, residual support = 227.7: HA GLN 56 - HE21 GLN 56 4.39 +/- 0.46 62.437% * 83.7405% (0.86 6.36 233.61) = 97.449% kept HA LYS+ 58 - HE21 GLN 56 7.27 +/- 1.35 21.431% * 4.3078% (0.24 1.15 0.94) = 1.721% kept HA1 GLY 59 - HE21 GLN 56 11.44 +/- 1.08 3.858% * 11.0576% (0.85 0.85 0.02) = 0.795% kept HA ASP- 70 - HE21 GLN 56 12.04 +/- 3.32 5.279% * 0.2054% (0.67 0.02 0.02) = 0.020% HA TYR 107 - HE21 GLN 56 37.23 +/-12.57 3.646% * 0.1105% (0.36 0.02 0.02) = 0.008% HA SER 103 - HE21 GLN 56 30.57 +/- 9.06 1.659% * 0.1205% (0.40 0.02 0.02) = 0.004% HA ARG+ 110 - HE21 GLN 56 43.20 +/-14.28 1.092% * 0.1105% (0.36 0.02 0.02) = 0.002% HB THR 42 - HE21 GLN 56 25.32 +/- 2.21 0.380% * 0.1951% (0.64 0.02 0.02) = 0.001% HA SER 113 - HE21 GLN 56 51.21 +/-15.59 0.219% * 0.1521% (0.50 0.02 0.02) = 0.001% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 1071 (2.91, 7.59, 114.06 ppm): 8 chemical-shift based assignments, quality = 0.849, support = 0.746, residual support = 6.27: HB2 ASP- 54 - HE21 GLN 56 4.20 +/- 0.96 80.839% * 87.7052% (0.85 0.75 6.30) = 99.496% kept HD3 ARG+ 74 - HE21 GLN 56 11.93 +/- 1.80 5.213% * 2.3388% (0.85 0.02 0.02) = 0.171% kept HB2 ASP- 70 - HE21 GLN 56 13.83 +/- 3.45 4.445% * 1.8521% (0.67 0.02 0.02) = 0.116% kept HB2 ASP- 63 - HE21 GLN 56 15.66 +/- 3.17 4.223% * 1.8521% (0.67 0.02 0.02) = 0.110% kept HB2 ASP- 30 - HE21 GLN 56 19.23 +/- 2.30 1.433% * 1.8521% (0.67 0.02 0.02) = 0.037% HB3 PHE 16 - HE21 GLN 56 19.78 +/- 3.73 1.518% * 1.5677% (0.57 0.02 0.02) = 0.033% HE3 LYS+ 33 - HE21 GLN 56 21.99 +/- 1.94 0.772% * 2.2925% (0.83 0.02 0.02) = 0.025% HB3 TYR 100 - HE21 GLN 56 26.43 +/- 7.54 1.557% * 0.5395% (0.20 0.02 0.02) = 0.012% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 1072 (2.46, 7.59, 114.06 ppm): 4 chemical-shift based assignments, quality = 0.735, support = 0.749, residual support = 6.29: HB3 ASP- 54 - HE21 GLN 56 3.87 +/- 1.17 94.221% * 93.7768% (0.74 0.75 6.30) = 99.872% kept QB ASP- 15 - HE21 GLN 56 17.90 +/- 3.75 3.942% * 1.8159% (0.53 0.02 0.02) = 0.081% HB3 ASP- 90 - HE21 GLN 56 22.20 +/- 4.02 1.037% * 2.8321% (0.83 0.02 0.02) = 0.033% HB3 ASP- 83 - HE21 GLN 56 24.39 +/- 1.37 0.800% * 1.5752% (0.46 0.02 0.02) = 0.014% Distance limit 5.36 A violated in 0 structures by 0.07 A, kept. Peak 1075 (8.82, 8.83, 113.53 ppm): 1 diagonal assignment: HN THR 62 - HN THR 62 (0.77) kept Peak 1076 (7.27, 8.83, 113.53 ppm): 5 chemical-shift based assignments, quality = 0.865, support = 5.17, residual support = 23.3: HN ASP- 63 - HN THR 62 2.29 +/- 0.30 95.064% * 98.9501% (0.87 5.17 23.26) = 99.984% kept QD PHE 16 - HN THR 62 19.18 +/- 3.61 2.925% * 0.3898% (0.88 0.02 0.02) = 0.012% QE PHE 91 - HN THR 62 17.38 +/- 4.64 0.499% * 0.3389% (0.77 0.02 0.02) = 0.002% HN MET 46 - HN THR 62 12.02 +/- 1.75 0.804% * 0.1606% (0.36 0.02 0.02) = 0.001% HE1 HIS 80 - HN THR 62 13.99 +/- 2.68 0.708% * 0.1606% (0.36 0.02 0.02) = 0.001% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 1077 (1.03, 8.83, 113.53 ppm): 6 chemical-shift based assignments, quality = 0.454, support = 5.01, residual support = 27.0: QG2 THR 62 - HN THR 62 3.11 +/- 0.48 63.874% * 74.3528% (0.46 5.16 28.34) = 94.898% kept QD2 LEU 71 - HN THR 62 6.22 +/- 1.67 11.912% * 19.3962% (0.27 2.30 2.42) = 4.617% kept HB3 LEU 50 - HN THR 62 8.30 +/- 1.15 4.848% * 3.7739% (0.27 0.45 0.02) = 0.366% kept QG2 THR 10 - HN THR 62 11.37 +/- 2.01 1.977% * 2.2404% (0.14 0.51 0.02) = 0.089% QG1 VAL 38 - HN THR 62 10.17 +/- 3.80 16.187% * 0.0845% (0.14 0.02 0.02) = 0.027% QG2 THR 106 - HN THR 62 27.74 +/- 8.79 1.201% * 0.1522% (0.25 0.02 0.02) = 0.004% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 1078 (4.66, 8.83, 113.53 ppm): 7 chemical-shift based assignments, quality = 0.835, support = 6.43, residual support = 48.5: O HA LEU 61 - HN THR 62 2.86 +/- 0.65 77.483% * 99.6618% (0.84 10.0 6.43 48.46) = 99.981% kept HA MET 18 - HN THR 62 19.41 +/- 3.83 8.146% * 0.0596% (0.50 1.0 0.02 0.02) = 0.006% HA SER 67 - HN THR 62 9.34 +/- 1.24 4.022% * 0.0997% (0.84 1.0 0.02 0.02) = 0.005% HA ARG+ 47 - HN THR 62 9.82 +/- 2.77 4.027% * 0.0805% (0.67 1.0 0.02 0.02) = 0.004% HA PRO 17 - HN THR 62 18.42 +/- 3.40 2.749% * 0.0395% (0.33 1.0 0.02 0.02) = 0.001% HA SER 27 - HN THR 62 9.84 +/- 0.90 2.860% * 0.0325% (0.27 1.0 0.02 0.02) = 0.001% HA ASP- 15 - HN THR 62 21.02 +/- 3.47 0.714% * 0.0263% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.07 A, kept. Peak 1079 (0.81, 8.83, 113.53 ppm): 6 chemical-shift based assignments, quality = 0.767, support = 6.08, residual support = 38.4: QD2 LEU 61 - HN THR 62 3.99 +/- 0.91 39.020% * 71.4878% (0.88 6.70 48.46) = 74.887% kept QD2 LEU 28 - HN THR 62 4.27 +/- 1.55 39.671% * 22.5758% (0.43 4.34 8.62) = 24.044% kept HG LEU 71 - HN THR 62 7.69 +/- 1.64 6.788% * 5.7358% (0.36 1.31 2.42) = 1.045% kept QG2 ILE 79 - HN THR 62 9.54 +/- 2.53 11.063% * 0.0594% (0.25 0.02 0.02) = 0.018% QG2 VAL 84 - HN THR 62 10.97 +/- 2.08 2.235% * 0.0533% (0.22 0.02 0.02) = 0.003% QD2 LEU 7 - HN THR 62 12.60 +/- 1.04 1.222% * 0.0879% (0.36 0.02 0.02) = 0.003% Distance limit 4.27 A violated in 0 structures by 0.02 A, kept. Peak 1080 (1.24, 8.83, 113.53 ppm): 5 chemical-shift based assignments, quality = 0.851, support = 6.65, residual support = 48.3: HB3 LEU 61 - HN THR 62 3.90 +/- 0.76 77.826% * 94.7052% (0.85 6.67 48.46) = 99.688% kept QG2 THR 10 - HN THR 62 11.37 +/- 2.01 4.252% * 4.8732% (0.58 0.51 0.02) = 0.280% kept HG LEU 31 - HN THR 62 9.04 +/- 1.38 8.348% * 0.1548% (0.46 0.02 0.02) = 0.017% HG LEU 50 - HN THR 62 9.20 +/- 1.21 7.659% * 0.1003% (0.30 0.02 0.02) = 0.010% QG2 THR 85 - HN THR 62 15.09 +/- 2.28 1.915% * 0.1665% (0.50 0.02 0.02) = 0.004% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 1081 (0.52, 8.83, 113.53 ppm): 1 chemical-shift based assignment, quality = 0.815, support = 4.88, residual support = 8.62: QD1 LEU 28 - HN THR 62 3.67 +/- 1.30 100.000% *100.0000% (0.81 4.88 8.62) = 100.000% kept Distance limit 4.83 A violated in 1 structures by 0.17 A, kept. Peak 1082 (4.49, 8.83, 113.53 ppm): 8 chemical-shift based assignments, quality = 0.883, support = 6.03, residual support = 28.3: O HA THR 62 - HN THR 62 2.32 +/- 0.09 96.625% * 99.5319% (0.88 10.0 6.03 28.34) = 99.998% kept HA ASP- 44 - HN THR 62 11.87 +/- 1.89 1.152% * 0.0484% (0.43 1.0 0.02 0.02) = 0.001% HA MET 96 - HN THR 62 22.55 +/- 7.34 0.818% * 0.0644% (0.57 1.0 0.02 0.02) = 0.001% HA ASP- 90 - HN THR 62 19.41 +/- 4.31 0.296% * 0.0961% (0.85 1.0 0.02 0.02) = 0.000% HA THR 14 - HN THR 62 20.94 +/- 3.13 0.255% * 0.0831% (0.74 1.0 0.02 0.02) = 0.000% HA ASP- 93 - HN THR 62 20.76 +/- 6.41 0.378% * 0.0524% (0.46 1.0 0.02 0.02) = 0.000% HA ALA 13 - HN THR 62 19.43 +/- 2.50 0.197% * 0.0863% (0.77 1.0 0.02 0.02) = 0.000% HB THR 11 - HN THR 62 17.50 +/- 2.51 0.280% * 0.0374% (0.33 1.0 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 1083 (4.28, 8.83, 113.53 ppm): 6 chemical-shift based assignments, quality = 0.851, support = 5.13, residual support = 28.3: O HB THR 62 - HN THR 62 3.60 +/- 0.27 73.065% * 98.4982% (0.85 10.0 5.14 28.34) = 99.868% kept HA LEU 71 - HN THR 62 9.72 +/- 1.95 6.654% * 1.1813% (0.27 1.0 0.75 2.42) = 0.109% kept HA LEU 35 - HN THR 62 9.47 +/- 2.72 14.712% * 0.0885% (0.77 1.0 0.02 0.02) = 0.018% HB2 SER 27 - HN THR 62 9.71 +/- 1.17 4.758% * 0.0537% (0.46 1.0 0.02 0.02) = 0.004% HA LYS+ 109 - HN THR 62 37.98 +/-13.06 0.509% * 0.0817% (0.71 1.0 0.02 0.02) = 0.001% HA THR 111 - HN THR 62 42.85 +/-14.49 0.302% * 0.0965% (0.84 1.0 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 1084 (2.50, 8.83, 113.53 ppm): 4 chemical-shift based assignments, quality = 0.88, support = 3.36, residual support = 23.2: HB3 ASP- 63 - HN THR 62 4.63 +/- 0.36 84.261% * 99.0685% (0.88 3.36 23.26) = 99.922% kept HB3 ASP- 30 - HN THR 62 10.53 +/- 1.31 9.211% * 0.5785% (0.87 0.02 0.02) = 0.064% QB MET 96 - HN THR 62 20.24 +/- 6.48 3.762% * 0.2215% (0.33 0.02 0.02) = 0.010% QB ASP- 15 - HN THR 62 20.41 +/- 3.50 2.766% * 0.1314% (0.20 0.02 0.02) = 0.004% Distance limit 5.02 A violated in 0 structures by 0.02 A, kept. Peak 1085 (1.79, 8.83, 113.53 ppm): 7 chemical-shift based assignments, quality = 0.571, support = 6.64, residual support = 48.3: HB2 LEU 61 - HN THR 62 3.53 +/- 0.61 81.393% * 91.6673% (0.57 6.67 48.46) = 99.587% kept HB3 LYS+ 66 - HN THR 62 10.69 +/- 1.61 3.611% * 4.7442% (0.77 0.26 0.02) = 0.229% kept QG2 THR 10 - HN THR 62 11.37 +/- 2.01 4.681% * 2.5609% (0.21 0.51 0.02) = 0.160% kept HB3 LYS+ 58 - HN THR 62 9.96 +/- 1.19 4.376% * 0.1830% (0.38 0.02 0.02) = 0.011% HD2 LYS+ 20 - HN THR 62 16.16 +/- 1.93 1.085% * 0.3550% (0.74 0.02 0.02) = 0.005% QB GLU- 3 - HN THR 62 17.11 +/- 1.25 0.873% * 0.4240% (0.88 0.02 0.02) = 0.005% HB3 MET 46 - HN THR 62 11.89 +/- 1.96 3.981% * 0.0656% (0.14 0.02 0.02) = 0.003% Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 1086 (4.77, 8.83, 113.53 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1089 (2.91, 8.83, 113.53 ppm): 10 chemical-shift based assignments, quality = 0.791, support = 3.31, residual support = 22.8: HB2 ASP- 63 - HN THR 62 4.94 +/- 0.59 42.139% * 83.0724% (0.79 3.36 23.26) = 98.110% kept HB2 ASP- 70 - HN THR 62 12.37 +/- 1.39 3.465% * 14.2810% (0.79 0.58 0.02) = 1.387% kept HE3 LYS+ 33 - HN THR 62 9.49 +/- 3.11 13.791% * 0.4599% (0.74 0.02 0.02) = 0.178% kept HB2 ASP- 30 - HN THR 62 10.11 +/- 1.43 9.580% * 0.4938% (0.79 0.02 0.02) = 0.133% kept HB3 PHE 16 - HN THR 62 22.73 +/- 4.77 10.180% * 0.4409% (0.71 0.02 0.02) = 0.126% kept HE2 LYS+ 33 - HN THR 62 9.95 +/- 2.63 8.298% * 0.0745% (0.12 0.02 0.02) = 0.017% HD3 ARG+ 74 - HN THR 62 18.56 +/- 2.41 1.013% * 0.5506% (0.88 0.02 0.02) = 0.016% HD3 LYS+ 33 - HN THR 62 10.83 +/- 2.49 5.813% * 0.0745% (0.12 0.02 0.02) = 0.012% HB2 ASP- 54 - HN THR 62 19.20 +/- 1.98 0.844% * 0.4776% (0.77 0.02 0.02) = 0.011% HE3 LYS+ 58 - HN THR 62 12.25 +/- 2.32 4.876% * 0.0745% (0.12 0.02 0.02) = 0.010% Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 1090 (3.88, 7.33, 113.21 ppm): 9 chemical-shift based assignments, quality = 0.664, support = 4.1, residual support = 22.7: O HB THR 41 - HN THR 41 2.66 +/- 0.38 70.652% * 67.5822% (0.66 10.0 4.07 22.71) = 94.002% kept HA VAL 39 - HN THR 41 5.05 +/- 0.36 12.112% * 18.7528% (0.73 1.0 5.03 29.70) = 4.472% kept HA VAL 38 - HN THR 41 6.54 +/- 0.35 6.022% * 10.7361% (0.52 1.0 4.08 0.38) = 1.273% kept HB3 SER 45 - HN THR 41 8.06 +/- 1.22 4.926% * 2.5287% (0.91 1.0 0.54 1.71) = 0.245% kept HA LYS+ 33 - HN THR 41 7.88 +/- 1.37 4.077% * 0.0602% (0.59 1.0 0.02 0.02) = 0.005% QB SER 95 - HN THR 41 19.45 +/- 6.17 1.246% * 0.0676% (0.66 1.0 0.02 0.02) = 0.002% HA1 GLY 108 - HN THR 41 35.10 +/-13.78 0.504% * 0.0880% (0.86 1.0 0.02 0.02) = 0.001% HB3 SER 67 - HN THR 41 19.56 +/- 2.80 0.236% * 0.0912% (0.89 1.0 0.02 0.02) = 0.000% HA LEU 68 - HN THR 41 18.75 +/- 1.68 0.226% * 0.0931% (0.91 1.0 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 1091 (0.96, 7.33, 113.21 ppm): 4 chemical-shift based assignments, quality = 0.363, support = 4.43, residual support = 19.8: QG2 THR 41 - HN THR 41 3.17 +/- 0.39 86.106% * 48.2956% (0.31 4.77 22.71) = 86.532% kept QG2 VAL 43 - HN THR 41 6.45 +/- 0.50 12.692% * 50.9598% (0.70 2.24 1.12) = 13.458% kept HG LEU 57 - HN THR 41 16.52 +/- 2.32 0.978% * 0.3843% (0.59 0.02 0.02) = 0.008% HG3 ARG+ 74 - HN THR 41 24.20 +/- 1.62 0.225% * 0.3603% (0.55 0.02 0.02) = 0.002% Distance limit 3.43 A violated in 0 structures by 0.03 A, kept. Peak 1092 (1.88, 7.33, 113.21 ppm): 11 chemical-shift based assignments, quality = 0.817, support = 5.76, residual support = 29.7: HB VAL 39 - HN THR 41 3.50 +/- 0.42 71.482% * 97.6696% (0.82 5.77 29.70) = 99.907% kept QB GLU- 98 - HN THR 41 20.36 +/- 6.93 7.192% * 0.3702% (0.89 0.02 0.02) = 0.038% QB GLU- 89 - HN THR 41 13.57 +/- 3.66 3.575% * 0.3154% (0.76 0.02 0.02) = 0.016% QB GLU- 60 - HN THR 41 13.42 +/- 1.99 2.484% * 0.3486% (0.84 0.02 0.02) = 0.012% QB LYS+ 32 - HN THR 41 9.34 +/- 1.42 5.187% * 0.1166% (0.28 0.02 0.55) = 0.009% HB VAL 82 - HN THR 41 11.03 +/- 2.49 4.042% * 0.1166% (0.28 0.02 0.02) = 0.007% HB3 LYS+ 33 - HN THR 41 10.28 +/- 1.39 3.815% * 0.0583% (0.14 0.02 0.02) = 0.003% QB GLU- 101 - HN THR 41 22.46 +/- 6.88 0.795% * 0.2594% (0.63 0.02 0.02) = 0.003% HB2 LYS+ 58 - HN THR 41 20.23 +/- 2.38 0.539% * 0.2594% (0.63 0.02 0.02) = 0.002% HB2 LYS+ 69 - HN THR 41 22.32 +/- 1.81 0.318% * 0.3572% (0.86 0.02 0.02) = 0.002% HG3 PRO 17 - HN THR 41 19.96 +/- 3.35 0.570% * 0.1288% (0.31 0.02 0.02) = 0.001% Distance limit 4.03 A violated in 0 structures by 0.01 A, kept. Peak 1093 (7.33, 7.33, 113.21 ppm): 1 diagonal assignment: HN THR 41 - HN THR 41 (0.89) kept Peak 1094 (4.53, 7.33, 113.21 ppm): 11 chemical-shift based assignments, quality = 0.553, support = 4.79, residual support = 22.7: O HA THR 41 - HN THR 41 2.89 +/- 0.06 82.260% * 99.0301% (0.55 10.0 4.79 22.71) = 99.980% kept HA ASP- 93 - HN THR 41 19.29 +/- 6.18 5.309% * 0.0795% (0.44 1.0 0.02 0.02) = 0.005% HA SER 45 - HN THR 41 9.13 +/- 0.74 2.828% * 0.1416% (0.79 1.0 0.02 1.71) = 0.005% HB THR 11 - HN THR 41 12.98 +/- 3.68 1.723% * 0.1056% (0.59 1.0 0.02 0.02) = 0.002% HA PHE 91 - HN THR 41 17.45 +/- 5.53 1.254% * 0.1364% (0.76 1.0 0.02 0.02) = 0.002% HA LYS+ 20 - HN THR 41 14.14 +/- 2.35 0.862% * 0.1464% (0.82 1.0 0.02 0.02) = 0.002% HB THR 10 - HN THR 41 13.18 +/- 4.58 2.863% * 0.0323% (0.18 1.0 0.02 0.02) = 0.001% HA MET 96 - HN THR 41 22.25 +/- 6.97 1.407% * 0.0613% (0.34 1.0 0.02 0.02) = 0.001% HA PRO 23 - HN THR 41 18.10 +/- 1.29 0.362% * 0.1633% (0.91 1.0 0.02 0.02) = 0.001% HA TYR 100 - HN THR 41 23.13 +/- 6.76 0.453% * 0.0671% (0.37 1.0 0.02 0.02) = 0.000% HA THR 14 - HN THR 41 16.38 +/- 3.56 0.679% * 0.0364% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 1095 (7.88, 7.33, 113.21 ppm): 3 chemical-shift based assignments, quality = 0.88, support = 7.7, residual support = 41.3: T HN GLY 40 - HN THR 41 2.58 +/- 0.22 99.042% * 99.8733% (0.88 10.00 7.70 41.26) = 100.000% kept HN VAL 97 - HN THR 41 22.10 +/- 7.29 0.865% * 0.0288% (0.25 1.00 0.02 0.02) = 0.000% HN LYS+ 118 - HN THR 41 59.68 +/-17.57 0.093% * 0.0979% (0.86 1.00 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 1096 (3.74, 7.33, 113.21 ppm): 2 chemical-shift based assignments, quality = 0.791, support = 5.44, residual support = 41.3: O HA2 GLY 40 - HN THR 41 3.59 +/- 0.09 99.651% * 99.9743% (0.79 10.0 5.44 41.26) = 100.000% kept HA2 GLY 53 - HN THR 41 24.07 +/- 1.37 0.349% * 0.0257% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 1097 (4.06, 7.33, 113.21 ppm): 5 chemical-shift based assignments, quality = 0.841, support = 6.52, residual support = 41.2: O HA1 GLY 40 - HN THR 41 2.88 +/- 0.20 93.152% * 96.9544% (0.84 10.0 6.53 41.26) = 99.843% kept HB2 SER 45 - HN THR 41 8.90 +/- 1.32 4.943% * 2.8484% (0.70 1.0 0.71 1.71) = 0.156% kept HB THR 106 - HN THR 41 31.68 +/-11.89 0.836% * 0.1029% (0.89 1.0 0.02 0.02) = 0.001% HD2 PRO 23 - HN THR 41 14.50 +/- 1.33 0.806% * 0.0471% (0.41 1.0 0.02 0.02) = 0.000% HA1 GLY 25 - HN THR 41 21.43 +/- 2.17 0.263% * 0.0471% (0.41 1.0 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 1098 (0.85, 7.33, 113.21 ppm): 11 chemical-shift based assignments, quality = 0.842, support = 7.23, residual support = 25.7: QG2 VAL 39 - HN THR 41 3.52 +/- 0.67 52.557% * 50.2838% (0.88 6.97 29.70) = 68.159% kept QD2 LEU 37 - HN THR 41 5.28 +/- 0.95 25.298% * 48.6891% (0.76 7.80 17.26) = 31.767% kept QD1 ILE 9 - HN THR 41 11.06 +/- 3.01 4.473% * 0.1494% (0.91 0.02 0.02) = 0.017% QG2 ILE 9 - HN THR 41 11.58 +/- 3.37 4.115% * 0.1465% (0.89 0.02 0.02) = 0.016% QG1 VAL 84 - HN THR 41 9.72 +/- 1.07 3.451% * 0.1481% (0.90 0.02 1.15) = 0.013% QG2 VAL 84 - HN THR 41 9.39 +/- 0.69 3.349% * 0.1196% (0.73 0.02 1.15) = 0.010% QG2 ILE 79 - HN THR 41 10.41 +/- 1.50 2.950% * 0.1142% (0.70 0.02 0.02) = 0.009% QD1 LEU 68 - HN THR 41 14.72 +/- 1.93 0.972% * 0.1340% (0.82 0.02 0.02) = 0.003% QD1 LEU 50 - HN THR 41 13.18 +/- 0.91 1.186% * 0.0786% (0.48 0.02 0.02) = 0.002% QD1 LEU 7 - HN THR 41 13.62 +/- 1.35 1.140% * 0.0461% (0.28 0.02 0.02) = 0.001% HG LEU 71 - HN THR 41 17.95 +/- 2.26 0.509% * 0.0906% (0.55 0.02 0.02) = 0.001% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 1099 (8.31, 7.33, 113.21 ppm): 9 chemical-shift based assignments, quality = 0.841, support = 5.67, residual support = 29.7: T HN VAL 39 - HN THR 41 3.90 +/- 0.25 82.156% * 99.3881% (0.84 10.00 5.67 29.70) = 99.956% kept T HN ASP- 83 - HN THR 41 10.06 +/- 3.22 12.150% * 0.2685% (0.23 10.00 0.02 0.02) = 0.040% HN LEU 28 - HN THR 41 16.80 +/- 2.11 1.378% * 0.0934% (0.79 1.00 0.02 0.02) = 0.002% HN MET 102 - HN THR 41 25.70 +/- 8.75 1.081% * 0.0823% (0.70 1.00 0.02 0.02) = 0.001% HN GLN 56 - HN THR 41 22.06 +/- 1.71 0.495% * 0.0782% (0.66 1.00 0.02 0.02) = 0.000% HN GLU- 101 - HN THR 41 23.94 +/- 7.20 0.854% * 0.0268% (0.23 1.00 0.02 0.02) = 0.000% HN SER 103 - HN THR 41 25.86 +/- 9.30 0.960% * 0.0213% (0.18 1.00 0.02 0.02) = 0.000% HN ASP- 112 - HN THR 41 43.85 +/-15.38 0.474% * 0.0268% (0.23 1.00 0.02 0.02) = 0.000% HN ASP- 55 - HN THR 41 22.47 +/- 1.18 0.452% * 0.0146% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 1100 (1.75, 7.33, 113.21 ppm): 11 chemical-shift based assignments, quality = 0.845, support = 7.11, residual support = 16.7: HB2 LEU 37 - HN THR 41 6.24 +/- 0.52 29.808% * 81.3569% (0.89 7.56 17.26) = 90.283% kept HG LEU 37 - HN THR 41 7.11 +/- 0.70 20.688% * 8.6050% (0.18 3.96 17.26) = 6.628% kept HD2 LYS+ 34 - HN THR 41 10.10 +/- 1.42 8.839% * 8.9886% (0.90 0.83 0.02) = 2.958% kept QG2 THR 10 - HN THR 41 10.58 +/- 3.14 13.098% * 0.0730% (0.30 0.02 0.02) = 0.036% QD1 LEU 71 - HN THR 41 15.28 +/- 2.75 3.714% * 0.1678% (0.70 0.02 0.02) = 0.023% HD2 LYS+ 33 - HN THR 41 10.08 +/- 2.11 10.900% * 0.0548% (0.23 0.02 0.02) = 0.022% QB ARG+ 78 - HN THR 41 16.12 +/- 1.77 1.913% * 0.1834% (0.76 0.02 0.02) = 0.013% QB LYS+ 109 - HN THR 41 32.85 +/-12.56 1.856% * 0.1758% (0.73 0.02 0.02) = 0.012% HB3 LEU 71 - HN THR 41 18.80 +/- 2.21 1.383% * 0.2152% (0.89 0.02 0.02) = 0.011% HB2 LEU 61 - HN THR 41 13.03 +/- 3.33 6.597% * 0.0297% (0.12 0.02 0.02) = 0.007% HB3 LYS+ 58 - HN THR 41 19.09 +/- 2.02 1.204% * 0.1498% (0.62 0.02 0.02) = 0.007% Distance limit 4.34 A violated in 11 structures by 1.44 A, kept. Peak 1102 (7.73, 7.33, 113.21 ppm): 2 chemical-shift based assignments, quality = 0.627, support = 4.37, residual support = 22.5: T HN THR 42 - HN THR 41 2.20 +/- 0.75 96.798% * 91.9028% (0.63 10.00 4.38 22.53) = 99.709% kept HN LYS+ 34 - HN THR 41 9.40 +/- 0.91 3.202% * 8.0972% (0.82 1.00 1.35 0.02) = 0.291% kept Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 1103 (2.18, 7.33, 113.21 ppm): 12 chemical-shift based assignments, quality = 0.712, support = 7.88, residual support = 43.1: HB2 GLU- 36 - HN THR 41 4.50 +/- 1.40 43.605% * 78.1159% (0.82 7.68 43.17) = 83.411% kept HG3 GLU- 36 - HN THR 41 5.03 +/- 0.90 33.550% * 20.0658% (0.18 8.94 43.17) = 16.485% kept QG GLU- 98 - HN THR 41 20.83 +/- 6.84 6.441% * 0.2224% (0.89 0.02 0.02) = 0.035% QG GLU- 89 - HN THR 41 12.49 +/- 3.50 7.711% * 0.1734% (0.70 0.02 0.02) = 0.033% HB ILE 48 - HN THR 41 10.72 +/- 1.82 4.234% * 0.1558% (0.63 0.02 0.02) = 0.016% QG GLU- 101 - HN THR 41 22.54 +/- 7.10 0.796% * 0.2146% (0.86 0.02 0.02) = 0.004% HG3 GLU- 19 - HN THR 41 18.42 +/- 2.50 0.820% * 0.1968% (0.79 0.02 0.02) = 0.004% HG LEU 68 - HN THR 41 18.02 +/- 1.95 0.776% * 0.1734% (0.70 0.02 0.02) = 0.003% HB2 LEU 68 - HN THR 41 18.89 +/- 1.34 0.639% * 0.1968% (0.79 0.02 0.02) = 0.003% HB2 MET 26 - HN THR 41 17.83 +/- 2.24 0.708% * 0.1734% (0.70 0.02 0.02) = 0.003% HG3 GLU- 3 - HN THR 41 23.35 +/- 2.03 0.368% * 0.1558% (0.63 0.02 0.02) = 0.001% HG2 GLU- 3 - HN THR 41 23.46 +/- 2.00 0.352% * 0.1558% (0.63 0.02 0.02) = 0.001% Distance limit 4.96 A violated in 0 structures by 0.05 A, kept. Peak 1105 (2.77, 7.62, 112.95 ppm): 4 chemical-shift based assignments, quality = 0.815, support = 3.31, residual support = 43.7: O QB ASN 88 - HD21 ASN 88 2.62 +/- 0.36 98.545% * 99.8037% (0.81 10.0 3.31 43.74) = 99.999% kept HG2 GLU- 36 - HD21 ASN 88 14.34 +/- 2.84 0.975% * 0.0826% (0.67 1.0 0.02 0.02) = 0.001% HB2 ASP- 6 - HD21 ASN 88 22.24 +/- 2.59 0.226% * 0.0970% (0.79 1.0 0.02 0.02) = 0.000% HB2 TYR 5 - HD21 ASN 88 21.51 +/- 2.39 0.254% * 0.0167% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 1106 (0.85, 7.62, 112.95 ppm): 11 chemical-shift based assignments, quality = 0.762, support = 1.67, residual support = 1.72: QG1 VAL 84 - HD21 ASN 88 7.62 +/- 1.91 17.323% * 32.5734% (0.84 2.08 2.61) = 30.765% kept QG2 VAL 39 - HD21 ASN 88 10.13 +/- 5.25 22.260% * 24.3054% (0.79 1.63 0.71) = 29.498% kept QG2 VAL 84 - HD21 ASN 88 6.72 +/- 1.80 24.424% * 19.0215% (0.61 1.67 2.61) = 25.330% kept QG2 ILE 9 - HD21 ASN 88 9.61 +/- 2.80 12.889% * 15.5576% (0.81 1.02 0.34) = 10.933% kept QD1 ILE 9 - HD21 ASN 88 9.88 +/- 2.50 8.401% * 7.1895% (0.87 0.44 0.34) = 3.293% kept QG2 ILE 79 - HD21 ASN 88 11.07 +/- 1.67 5.326% * 0.2145% (0.57 0.02 0.02) = 0.062% QD2 LEU 37 - HD21 ASN 88 13.31 +/- 3.11 2.828% * 0.3061% (0.81 0.02 0.02) = 0.047% QD1 LEU 50 - HD21 ASN 88 14.83 +/- 2.07 2.555% * 0.2145% (0.57 0.02 0.02) = 0.030% QD1 LEU 68 - HD21 ASN 88 18.56 +/- 2.71 1.182% * 0.3200% (0.85 0.02 0.02) = 0.021% QD1 LEU 7 - HD21 ASN 88 15.10 +/- 2.14 1.927% * 0.1363% (0.36 0.02 0.02) = 0.014% HG LEU 71 - HD21 ASN 88 22.05 +/- 3.09 0.886% * 0.1614% (0.43 0.02 0.02) = 0.008% Distance limit 4.38 A violated in 6 structures by 0.90 A, kept. Peak 1107 (6.91, 7.62, 112.95 ppm): 4 chemical-shift based assignments, quality = 0.766, support = 3.0, residual support = 43.7: O HD22 ASN 88 - HD21 ASN 88 1.73 +/- 0.00 99.497% * 99.8581% (0.77 10.0 3.00 43.74) = 100.000% kept HN GLY 59 - HD21 ASN 88 17.63 +/- 3.28 0.212% * 0.0836% (0.64 1.0 0.02 0.02) = 0.000% QD TYR 22 - HD21 ASN 88 15.76 +/- 2.24 0.163% * 0.0355% (0.27 1.0 0.02 0.02) = 0.000% QD TYR 77 - HD21 ASN 88 17.83 +/- 2.35 0.128% * 0.0228% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1110 (7.61, 7.62, 112.95 ppm): 1 diagonal assignment: HD21 ASN 88 - HD21 ASN 88 (0.77) kept Peak 1113 (1.43, 7.62, 112.95 ppm): 8 chemical-shift based assignments, quality = 0.807, support = 1.53, residual support = 5.31: QB ALA 13 - HD21 ASN 88 5.47 +/- 2.14 50.298% * 43.6639% (0.81 1.68 7.34) = 70.483% kept QG2 THR 10 - HD21 ASN 88 9.67 +/- 1.50 15.595% * 37.0633% (0.88 1.32 0.55) = 18.550% kept HG13 ILE 9 - HD21 ASN 88 11.26 +/- 3.37 19.230% * 17.4966% (0.64 0.86 0.34) = 10.798% kept HG2 LYS+ 58 - HD21 ASN 88 19.43 +/- 3.22 4.827% * 0.4690% (0.74 0.02 0.02) = 0.073% HG2 ARG+ 78 - HD21 ASN 88 15.53 +/- 3.13 4.990% * 0.3405% (0.54 0.02 0.02) = 0.055% QB ALA 65 - HD21 ASN 88 21.72 +/- 3.32 3.120% * 0.1733% (0.27 0.02 0.02) = 0.017% HG3 LYS+ 66 - HD21 ASN 88 26.58 +/- 3.13 1.006% * 0.3857% (0.61 0.02 0.02) = 0.012% HG2 LYS+ 66 - HD21 ASN 88 27.31 +/- 3.36 0.934% * 0.4077% (0.64 0.02 0.02) = 0.012% Distance limit 5.08 A violated in 5 structures by 0.71 A, kept. Peak 1114 (8.34, 7.62, 112.95 ppm): 11 chemical-shift based assignments, quality = 0.834, support = 3.56, residual support = 41.9: T HN ASN 88 - HD21 ASN 88 3.28 +/- 1.06 61.632% * 84.3285% (0.84 10.00 3.62 43.74) = 94.982% kept HN ASP- 83 - HD21 ASN 88 6.16 +/- 2.48 22.726% * 11.2303% (0.85 1.00 2.61 7.58) = 4.664% kept HN THR 11 - HD21 ASN 88 8.51 +/- 1.65 8.990% * 1.5706% (0.61 1.00 0.51 0.02) = 0.258% kept HN VAL 39 - HD21 ASN 88 13.93 +/- 4.30 2.283% * 2.0058% (0.27 1.00 1.46 0.71) = 0.084% T HN GLN 56 - HD21 ASN 88 19.63 +/- 3.35 0.859% * 0.4690% (0.46 10.00 0.02 0.02) = 0.007% HN ASP- 105 - HD21 ASN 88 28.23 +/- 8.58 1.453% * 0.0843% (0.84 1.00 0.02 0.02) = 0.002% HN GLU- 101 - HD21 ASN 88 21.99 +/- 4.71 0.669% * 0.0860% (0.85 1.00 0.02 0.02) = 0.001% HN GLU- 3 - HD21 ASN 88 28.31 +/- 2.80 0.174% * 0.0884% (0.87 1.00 0.02 0.02) = 0.000% HN ASP- 104 - HD21 ASN 88 26.85 +/- 7.16 0.746% * 0.0176% (0.17 1.00 0.02 0.02) = 0.000% HN ASP- 112 - HD21 ASN 88 43.19 +/-13.16 0.132% * 0.0860% (0.85 1.00 0.02 0.02) = 0.000% HN LEU 28 - HD21 ASN 88 22.85 +/- 3.13 0.337% * 0.0335% (0.33 1.00 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 1117 (2.44, 7.62, 112.95 ppm): 3 chemical-shift based assignments, quality = 0.715, support = 1.88, residual support = 7.22: HB3 ASP- 83 - HD21 ASN 88 6.25 +/- 3.02 45.420% * 92.6199% (0.77 1.96 7.58) = 92.088% kept HB3 ASP- 90 - HD21 ASN 88 5.06 +/- 1.25 54.082% * 6.6765% (0.12 0.91 3.04) = 7.904% kept HG3 MET 26 - HD21 ASN 88 24.62 +/- 3.19 0.498% * 0.7036% (0.57 0.02 0.02) = 0.008% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1118 (3.89, 7.62, 112.95 ppm): 10 chemical-shift based assignments, quality = 0.526, support = 0.369, residual support = 0.388: HA VAL 39 - HD21 ASN 88 13.81 +/- 5.55 15.411% * 33.7915% (0.33 0.52 0.71) = 53.614% kept HA VAL 38 - HD21 ASN 88 16.15 +/- 4.01 5.846% * 49.6150% (0.84 0.30 0.02) = 29.859% kept HB3 SER 45 - HD21 ASN 88 10.33 +/- 2.54 25.364% * 2.6697% (0.67 0.02 0.02) = 6.971% kept HA LYS+ 33 - HD21 ASN 88 16.45 +/- 2.61 7.290% * 3.4241% (0.87 0.02 0.02) = 2.570% kept HB THR 41 - HD21 ASN 88 12.57 +/- 4.98 19.638% * 1.0782% (0.27 0.02 0.02) = 2.180% kept HA1 GLY 108 - HD21 ASN 88 34.41 +/-11.50 6.833% * 1.9777% (0.50 0.02 0.02) = 1.391% kept HA LEU 68 - HD21 ASN 88 21.77 +/- 2.96 4.987% * 2.6697% (0.67 0.02 0.02) = 1.371% kept QB SER 95 - HD21 ASN 88 15.74 +/- 1.88 9.181% * 1.0782% (0.27 0.02 0.02) = 1.019% kept HB3 SER 67 - HD21 ASN 88 24.99 +/- 2.45 2.587% * 2.2598% (0.57 0.02 0.02) = 0.602% kept HB3 SER 27 - HD21 ASN 88 23.85 +/- 2.89 2.864% * 1.4361% (0.36 0.02 0.02) = 0.423% kept Distance limit 5.50 A violated in 14 structures by 3.03 A, kept. Not enough support, support cutoff is 0.39 Peak unassigned. Peak 1120 (2.78, 6.92, 112.94 ppm): 3 chemical-shift based assignments, quality = 0.868, support = 3.31, residual support = 43.7: O QB ASN 88 - HD22 ASN 88 3.25 +/- 0.40 97.476% * 99.8597% (0.87 10.0 3.31 43.74) = 99.999% kept HG2 GLU- 36 - HD22 ASN 88 13.89 +/- 2.96 2.100% * 0.0388% (0.34 1.0 0.02 0.02) = 0.001% HB2 ASP- 6 - HD22 ASN 88 21.71 +/- 2.67 0.424% * 0.1014% (0.88 1.0 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 1121 (6.91, 6.92, 112.94 ppm): 1 diagonal assignment: HD22 ASN 88 - HD22 ASN 88 (0.78) kept Peak 1122 (7.61, 6.92, 112.94 ppm): 5 chemical-shift based assignments, quality = 0.807, support = 3.0, residual support = 43.7: O T HD21 ASN 88 - HD22 ASN 88 1.73 +/- 0.00 98.749% * 98.9378% (0.81 10.0 10.00 3.00 43.74) = 99.999% kept T HN TYR 77 - HD22 ASN 88 19.59 +/- 2.38 0.082% * 0.8834% (0.72 1.0 10.00 0.02 0.02) = 0.001% HN PHE 16 - HD22 ASN 88 10.65 +/- 2.44 1.044% * 0.0625% (0.51 1.0 1.00 0.02 0.02) = 0.001% HE21 GLN 56 - HD22 ASN 88 21.92 +/- 3.56 0.080% * 0.0495% (0.40 1.0 1.00 0.02 0.02) = 0.000% HN ASP- 75 - HD22 ASN 88 23.41 +/- 2.32 0.045% * 0.0669% (0.55 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 1123 (0.84, 6.92, 112.94 ppm): 12 chemical-shift based assignments, quality = 0.87, support = 1.89, residual support = 2.19: QG2 VAL 84 - HD22 ASN 88 6.73 +/- 1.95 23.378% * 35.4982% (0.87 2.08 2.61) = 45.567% kept QG1 VAL 84 - HD22 ASN 88 7.71 +/- 1.93 15.120% * 41.3940% (0.87 2.43 2.61) = 34.365% kept QG2 VAL 39 - HD22 ASN 88 9.76 +/- 5.40 22.344% * 9.1762% (0.89 0.52 0.71) = 11.258% kept QG2 ILE 9 - HD22 ASN 88 9.09 +/- 3.08 13.508% * 9.8795% (0.88 0.57 0.34) = 7.328% kept QD1 ILE 9 - HD22 ASN 88 9.32 +/- 2.58 8.656% * 2.7405% (0.83 0.17 0.34) = 1.302% kept QG2 ILE 79 - HD22 ASN 88 10.65 +/- 1.84 5.142% * 0.3342% (0.85 0.02 0.02) = 0.094% QD2 LEU 37 - HD22 ASN 88 12.79 +/- 3.12 2.314% * 0.2143% (0.55 0.02 0.02) = 0.027% QD1 LEU 68 - HD22 ASN 88 18.20 +/- 2.61 1.120% * 0.2427% (0.62 0.02 0.02) = 0.015% QD1 LEU 50 - HD22 ASN 88 14.55 +/- 2.04 2.437% * 0.1090% (0.28 0.02 0.02) = 0.015% HG LEU 71 - HD22 ASN 88 21.85 +/- 2.90 0.782% * 0.2951% (0.75 0.02 0.02) = 0.013% QD2 LEU 61 - HD22 ASN 88 14.65 +/- 4.21 3.248% * 0.0619% (0.16 0.02 0.02) = 0.011% QD1 LEU 7 - HD22 ASN 88 14.69 +/- 2.16 1.950% * 0.0545% (0.14 0.02 0.02) = 0.006% Distance limit 4.74 A violated in 6 structures by 0.69 A, kept. Peak 1124 (8.35, 6.92, 112.94 ppm): 10 chemical-shift based assignments, quality = 0.751, support = 3.21, residual support = 33.1: T HN ASN 88 - HD22 ASN 88 3.83 +/- 1.04 52.107% * 57.5009% (0.83 10.00 3.62 43.74) = 70.820% kept T HN ASP- 83 - HD22 ASN 88 5.72 +/- 2.26 31.442% * 37.7808% (0.55 10.00 2.25 7.58) = 28.078% kept HN THR 11 - HD22 ASN 88 8.08 +/- 1.52 11.107% * 4.1540% (0.89 1.00 1.35 0.02) = 1.091% kept T HN ASP- 104 - HD22 ASN 88 26.83 +/- 7.27 0.891% * 0.3527% (0.51 10.00 0.02 0.02) = 0.007% HN ASP- 105 - HD22 ASN 88 28.13 +/- 8.77 2.048% * 0.0575% (0.83 1.00 0.02 0.02) = 0.003% HN GLU- 101 - HD22 ASN 88 22.01 +/- 4.66 0.748% * 0.0378% (0.55 1.00 0.02 0.02) = 0.001% HN GLU- 3 - HD22 ASN 88 27.80 +/- 2.80 0.222% * 0.0520% (0.75 1.00 0.02 0.02) = 0.000% HN GLN 56 - HD22 ASN 88 19.55 +/- 3.20 0.980% * 0.0109% (0.16 1.00 0.02 0.02) = 0.000% HN ASP- 112 - HD22 ASN 88 43.07 +/-13.31 0.178% * 0.0378% (0.55 1.00 0.02 0.02) = 0.000% HN VAL 4 - HD22 ASN 88 25.92 +/- 2.66 0.277% * 0.0155% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.01 A, kept. Peak 1131 (2.43, 6.92, 112.94 ppm): 2 chemical-shift based assignments, quality = 0.653, support = 2.36, residual support = 7.58: HB3 ASP- 83 - HD22 ASN 88 5.79 +/- 2.86 95.365% * 99.0742% (0.65 2.36 7.58) = 99.955% kept HG3 MET 26 - HD22 ASN 88 24.16 +/- 3.25 4.635% * 0.9258% (0.72 0.02 0.02) = 0.045% Distance limit 5.39 A violated in 6 structures by 1.30 A, kept. Peak 1134 (7.33, 6.92, 112.94 ppm): 5 chemical-shift based assignments, quality = 0.44, support = 3.35, residual support = 29.7: HD22 ASN 12 - HD22 ASN 88 3.80 +/- 1.14 52.858% * 68.3591% (0.44 3.63 33.72) = 88.004% kept HN THR 14 - HD22 ASN 88 6.87 +/- 2.02 17.641% * 26.2064% (0.44 1.39 0.12) = 11.260% kept HN VAL 38 - HD22 ASN 88 14.48 +/- 3.83 3.539% * 4.3281% (0.85 0.12 0.02) = 0.373% kept HN THR 41 - HD22 ASN 88 12.77 +/- 4.45 14.320% * 0.7592% (0.88 0.02 0.02) = 0.265% kept QE PHE 16 - HD22 ASN 88 9.80 +/- 2.94 11.641% * 0.3473% (0.40 0.02 0.02) = 0.098% Distance limit 4.89 A violated in 1 structures by 0.10 A, kept. Peak 1135 (7.07, 7.50, 111.26 ppm): 3 chemical-shift based assignments, quality = 0.865, support = 2.81, residual support = 88.6: O HD22 ASN 29 - HD21 ASN 29 1.73 +/- 0.00 99.748% * 99.8580% (0.87 10.0 2.81 88.61) = 100.000% kept QD TYR 100 - HD21 ASN 29 24.15 +/- 6.95 0.151% * 0.0964% (0.84 1.0 0.02 0.02) = 0.000% QD TYR 107 - HD21 ASN 29 32.22 +/-10.88 0.101% * 0.0457% (0.40 1.0 0.02 0.02) = 0.000% Distance limit 2.66 A violated in 0 structures by 0.00 A, kept. Peak 1137 (2.61, 7.50, 111.26 ppm): 10 chemical-shift based assignments, quality = 0.883, support = 3.9, residual support = 88.6: O QB ASN 29 - HD21 ASN 29 2.97 +/- 0.49 87.639% * 99.4653% (0.88 10.0 3.90 88.61) = 99.995% kept HE2 LYS+ 32 - HD21 ASN 29 8.31 +/- 2.11 6.184% * 0.0277% (0.25 1.0 0.02 8.12) = 0.002% HB3 ASP- 70 - HD21 ASN 29 9.88 +/- 1.14 3.361% * 0.0339% (0.30 1.0 0.02 0.02) = 0.001% QE LYS+ 99 - HD21 ASN 29 25.21 +/- 7.68 0.352% * 0.0992% (0.88 1.0 0.02 0.02) = 0.000% HB3 HIS 80 - HD21 ASN 29 17.41 +/- 1.49 0.515% * 0.0643% (0.57 1.0 0.02 0.02) = 0.000% HB3 ASP- 6 - HD21 ASN 29 20.55 +/- 0.93 0.317% * 0.0986% (0.87 1.0 0.02 0.02) = 0.000% HB3 ASP- 75 - HD21 ASN 29 19.52 +/- 0.90 0.369% * 0.0831% (0.74 1.0 0.02 0.02) = 0.000% HB3 TYR 5 - HD21 ASN 29 15.96 +/- 0.77 0.676% * 0.0409% (0.36 1.0 0.02 0.02) = 0.000% HB3 ASP- 93 - HD21 ASN 29 26.65 +/- 6.03 0.230% * 0.0563% (0.50 1.0 0.02 0.02) = 0.000% QB MET 102 - HD21 ASN 29 26.76 +/- 7.56 0.357% * 0.0307% (0.27 1.0 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 1138 (7.50, 7.50, 111.26 ppm): 1 diagonal assignment: HD21 ASN 29 - HD21 ASN 29 (0.87) kept Peak 1139 (4.34, 7.50, 111.26 ppm): 9 chemical-shift based assignments, quality = 0.831, support = 3.88, residual support = 51.5: HA ALA 65 - HD21 ASN 29 4.14 +/- 0.80 39.600% * 43.8992% (0.84 4.12 26.38) = 52.287% kept HA ASN 29 - HD21 ASN 29 4.25 +/- 0.92 33.444% * 42.3000% (0.84 3.97 88.61) = 42.551% kept HA LYS+ 66 - HD21 ASN 29 5.80 +/- 1.41 18.252% * 7.5649% (0.79 0.75 0.02) = 4.153% kept HB2 SER 67 - HD21 ASN 29 8.11 +/- 1.27 5.749% * 5.7791% (0.64 0.71 0.02) = 0.999% kept HA LYS+ 69 - HD21 ASN 29 12.86 +/- 0.51 1.106% * 0.1882% (0.74 0.02 0.02) = 0.006% HA VAL 4 - HD21 ASN 29 13.97 +/- 1.07 0.930% * 0.0696% (0.27 0.02 0.02) = 0.002% HA ASP- 75 - HD21 ASN 29 18.33 +/- 0.94 0.371% * 0.0927% (0.36 0.02 0.02) = 0.001% HA SER 95 - HD21 ASN 29 27.70 +/- 7.40 0.290% * 0.0562% (0.22 0.02 0.02) = 0.000% HA ASP- 55 - HD21 ASN 29 20.64 +/- 1.50 0.258% * 0.0502% (0.20 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 1140 (3.85, 7.50, 111.26 ppm): 12 chemical-shift based assignments, quality = 0.674, support = 9.06, residual support = 113.3: HA1 GLY 64 - HD21 ASN 29 2.71 +/- 0.57 84.135% * 98.6430% (0.67 9.06 113.29) = 99.984% kept HB3 SER 67 - HD21 ASN 29 7.41 +/- 1.39 7.899% * 0.0634% (0.20 0.02 0.02) = 0.006% HD2 PRO 17 - HD21 ASN 29 25.94 +/- 4.31 1.118% * 0.2749% (0.85 0.02 0.02) = 0.004% HA LEU 31 - HD21 ASN 29 9.25 +/- 0.52 2.763% * 0.0440% (0.14 0.02 10.52) = 0.001% QB SER 103 - HD21 ASN 29 26.95 +/- 8.24 0.367% * 0.2630% (0.81 0.02 0.02) = 0.001% HA LEU 68 - HD21 ASN 29 10.50 +/- 1.02 1.821% * 0.0440% (0.14 0.02 0.02) = 0.001% HB THR 41 - HD21 ASN 29 18.15 +/- 3.14 0.460% * 0.1499% (0.46 0.02 0.02) = 0.001% HA VAL 39 - HD21 ASN 29 17.91 +/- 3.12 0.531% * 0.1277% (0.40 0.02 0.02) = 0.001% QB SER 95 - HD21 ASN 29 23.98 +/- 6.98 0.426% * 0.1499% (0.46 0.02 0.02) = 0.001% QB SER 113 - HD21 ASN 29 44.00 +/-15.04 0.137% * 0.1171% (0.36 0.02 0.02) = 0.000% HB3 SER 45 - HD21 ASN 29 20.83 +/- 1.60 0.241% * 0.0440% (0.14 0.02 0.02) = 0.000% HA1 GLY 108 - HD21 ASN 29 38.12 +/-13.34 0.101% * 0.0792% (0.25 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 1143 (1.40, 7.50, 111.26 ppm): 9 chemical-shift based assignments, quality = 0.729, support = 3.79, residual support = 27.1: QB ALA 65 - HD21 ASN 29 5.00 +/- 0.35 50.163% * 76.5388% (0.77 4.00 26.38) = 92.414% kept HG LEU 28 - HD21 ASN 29 6.97 +/- 0.67 21.304% * 6.6589% (0.14 1.96 79.63) = 3.415% kept HG3 LYS+ 66 - HD21 ASN 29 8.48 +/- 1.01 11.927% * 8.0367% (0.43 0.75 0.02) = 2.307% kept HG2 LYS+ 66 - HD21 ASN 29 8.80 +/- 0.98 10.216% * 7.4023% (0.40 0.75 0.02) = 1.820% kept QG2 THR 10 - HD21 ASN 29 15.31 +/- 1.85 1.988% * 0.4357% (0.87 0.02 0.02) = 0.021% HB2 ARG+ 74 - HD21 ASN 29 17.61 +/- 1.05 1.179% * 0.4173% (0.84 0.02 0.02) = 0.012% HG2 LYS+ 58 - HD21 ASN 29 14.41 +/- 2.17 2.441% * 0.1505% (0.30 0.02 0.02) = 0.009% QB ALA 13 - HD21 ASN 29 22.09 +/- 2.22 0.658% * 0.1100% (0.22 0.02 0.02) = 0.002% QG LYS+ 119 - HD21 ASN 29 60.16 +/-16.63 0.124% * 0.2498% (0.50 0.02 0.02) = 0.001% Distance limit 5.09 A violated in 0 structures by 0.02 A, kept. Peak 1144 (9.35, 7.50, 111.26 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 6.64, residual support = 88.6: T HN ASN 29 - HD21 ASN 29 2.75 +/- 0.41 100.000% *100.0000% (0.84 10.00 6.64 88.61) = 100.000% kept Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 1145 (3.53, 7.50, 111.26 ppm): 1 chemical-shift based assignment, quality = 0.881, support = 9.2, residual support = 113.3: HA2 GLY 64 - HD21 ASN 29 3.22 +/- 0.43 100.000% *100.0000% (0.88 9.20 113.29) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1148 (7.50, 7.07, 111.26 ppm): 1 chemical-shift based assignment, quality = 0.846, support = 2.81, residual support = 88.6: O T HD21 ASN 29 - HD22 ASN 29 1.73 +/- 0.00 100.000% *100.0000% (0.85 10.0 10.00 2.81 88.61) = 100.000% kept Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 1149 (2.61, 7.07, 111.26 ppm): 10 chemical-shift based assignments, quality = 0.875, support = 3.49, residual support = 88.6: O QB ASN 29 - HD22 ASN 29 2.61 +/- 0.56 87.672% * 99.4711% (0.87 10.0 3.49 88.61) = 99.995% kept HE2 LYS+ 32 - HD22 ASN 29 7.69 +/- 2.34 8.507% * 0.0308% (0.27 1.0 0.02 8.12) = 0.003% HB3 ASP- 70 - HD22 ASN 29 10.62 +/- 1.03 1.715% * 0.0374% (0.33 1.0 0.02 0.02) = 0.001% HB3 HIS 80 - HD22 ASN 29 17.03 +/- 1.48 0.497% * 0.0605% (0.53 1.0 0.02 0.02) = 0.000% QE LYS+ 99 - HD22 ASN 29 24.66 +/- 7.57 0.275% * 0.0988% (0.87 1.0 0.02 0.02) = 0.000% HB3 ASP- 6 - HD22 ASN 29 21.17 +/- 1.30 0.203% * 0.0977% (0.86 1.0 0.02 0.02) = 0.000% HB3 ASP- 75 - HD22 ASN 29 20.35 +/- 0.97 0.237% * 0.0798% (0.70 1.0 0.02 0.02) = 0.000% HB3 TYR 5 - HD22 ASN 29 16.67 +/- 1.09 0.416% * 0.0374% (0.33 1.0 0.02 0.02) = 0.000% HB3 ASP- 93 - HD22 ASN 29 26.06 +/- 6.16 0.217% * 0.0525% (0.46 1.0 0.02 0.02) = 0.000% QB MET 102 - HD22 ASN 29 26.26 +/- 7.44 0.261% * 0.0340% (0.30 1.0 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 1150 (4.34, 7.07, 111.26 ppm): 9 chemical-shift based assignments, quality = 0.805, support = 3.33, residual support = 60.7: HA ASN 29 - HD22 ASN 29 3.72 +/- 0.38 49.226% * 42.4242% (0.88 2.95 88.61) = 56.377% kept HA ALA 65 - HD22 ASN 29 4.54 +/- 0.69 32.455% * 46.4907% (0.70 4.04 26.38) = 40.732% kept HA LYS+ 66 - HD22 ASN 29 6.79 +/- 1.28 11.523% * 8.6680% (0.87 0.61 0.02) = 2.696% kept HB2 SER 67 - HD22 ASN 29 9.09 +/- 1.46 3.999% * 1.6889% (0.46 0.22 0.02) = 0.182% kept HA LYS+ 69 - HD22 ASN 29 13.81 +/- 0.68 0.965% * 0.2774% (0.85 0.02 0.02) = 0.007% HA ASP- 75 - HD22 ASN 29 19.06 +/- 1.08 0.375% * 0.1744% (0.53 0.02 0.02) = 0.002% HA SER 95 - HD22 ASN 29 27.11 +/- 7.43 0.378% * 0.1182% (0.36 0.02 0.02) = 0.001% HA VAL 4 - HD22 ASN 29 14.98 +/- 1.33 0.787% * 0.0503% (0.15 0.02 0.02) = 0.001% HA ASP- 55 - HD22 ASN 29 20.66 +/- 1.42 0.292% * 0.1079% (0.33 0.02 0.02) = 0.001% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 1151 (7.07, 7.07, 111.26 ppm): 1 diagonal assignment: HD22 ASN 29 - HD22 ASN 29 (0.86) kept Peak 1152 (3.85, 7.07, 111.26 ppm): 10 chemical-shift based assignments, quality = 0.761, support = 8.96, residual support = 113.3: HA1 GLY 64 - HD22 ASN 29 2.01 +/- 0.34 95.572% * 98.9196% (0.76 8.96 113.29) = 99.996% kept HD2 PRO 17 - HD22 ASN 29 25.89 +/- 4.80 0.379% * 0.2541% (0.87 0.02 0.02) = 0.001% HB3 SER 67 - HD22 ASN 29 8.46 +/- 1.45 1.882% * 0.0393% (0.14 0.02 0.02) = 0.001% HA LEU 31 - HD22 ASN 29 9.57 +/- 0.69 1.033% * 0.0567% (0.20 0.02 10.52) = 0.001% QB SER 103 - HD22 ASN 29 26.45 +/- 8.12 0.164% * 0.2496% (0.86 0.02 0.02) = 0.000% HA VAL 39 - HD22 ASN 29 17.38 +/- 3.24 0.334% * 0.0869% (0.30 0.02 0.02) = 0.000% HB THR 41 - HD22 ASN 29 17.50 +/- 2.95 0.254% * 0.1047% (0.36 0.02 0.02) = 0.000% QB SER 95 - HD22 ASN 29 23.48 +/- 7.05 0.192% * 0.1047% (0.36 0.02 0.02) = 0.000% QB SER 113 - HD22 ASN 29 43.70 +/-14.91 0.078% * 0.1340% (0.46 0.02 0.02) = 0.000% HA1 GLY 108 - HD22 ASN 29 37.72 +/-13.13 0.111% * 0.0504% (0.17 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 1154 (1.40, 7.07, 111.26 ppm): 9 chemical-shift based assignments, quality = 0.6, support = 3.6, residual support = 29.4: QB ALA 65 - HD22 ASN 29 5.02 +/- 0.39 52.538% * 74.3848% (0.64 3.80 26.38) = 90.781% kept HG LEU 28 - HD22 ASN 29 6.98 +/- 0.73 22.270% * 13.2932% (0.22 1.98 79.63) = 6.877% kept HG3 LYS+ 66 - HD22 ASN 29 9.41 +/- 0.94 9.607% * 5.5954% (0.30 0.61 0.02) = 1.249% kept HG2 LYS+ 66 - HD22 ASN 29 9.69 +/- 0.95 8.867% * 5.0630% (0.27 0.61 0.02) = 1.043% kept QG2 THR 10 - HD22 ASN 29 15.16 +/- 2.04 2.171% * 0.5308% (0.86 0.02 0.02) = 0.027% HB2 ARG+ 74 - HD22 ASN 29 18.23 +/- 0.97 1.135% * 0.5380% (0.87 0.02 0.02) = 0.014% HG2 LYS+ 58 - HD22 ASN 29 14.52 +/- 1.94 2.615% * 0.1200% (0.20 0.02 0.02) = 0.007% QB ALA 13 - HD22 ASN 29 21.65 +/- 2.30 0.708% * 0.0832% (0.14 0.02 0.02) = 0.001% QG LYS+ 119 - HD22 ASN 29 59.94 +/-16.44 0.089% * 0.3915% (0.64 0.02 0.02) = 0.001% Distance limit 5.20 A violated in 0 structures by 0.01 A, kept. Peak 1157 (9.34, 7.07, 111.26 ppm): 1 chemical-shift based assignment, quality = 0.637, support = 6.01, residual support = 88.6: T HN ASN 29 - HD22 ASN 29 3.02 +/- 0.88 100.000% *100.0000% (0.64 10.00 6.01 88.61) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1160 (3.53, 7.07, 111.26 ppm): 1 chemical-shift based assignment, quality = 0.875, support = 9.05, residual support = 113.3: HA2 GLY 64 - HD22 ASN 29 3.07 +/- 0.75 100.000% *100.0000% (0.87 9.05 113.29) = 100.000% kept Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 1161 (8.18, 7.07, 111.26 ppm): 10 chemical-shift based assignments, quality = 0.867, support = 5.31, residual support = 102.4: HN GLY 64 - HD22 ASN 29 4.09 +/- 0.60 75.419% * 64.6635% (0.87 1.00 5.63 113.29) = 89.444% kept HN LEU 31 - HD22 ASN 29 6.97 +/- 0.91 19.152% * 29.7898% (0.86 1.00 2.62 10.52) = 10.464% kept T HN LYS+ 99 - HD22 ASN 29 26.68 +/- 7.50 1.157% * 2.0098% (0.76 10.00 0.02 0.02) = 0.043% T HN MET 96 - HD22 ASN 29 26.85 +/- 7.09 0.715% * 2.1388% (0.81 10.00 0.02 0.02) = 0.028% T HN TYR 107 - HD22 ASN 29 35.37 +/-11.91 1.175% * 0.6442% (0.24 10.00 0.02 0.02) = 0.014% HN GLY 108 - HD22 ASN 29 37.21 +/-12.55 0.707% * 0.2010% (0.76 1.00 0.02 0.02) = 0.003% HN GLY 86 - HD22 ASN 29 23.38 +/- 1.75 0.443% * 0.2296% (0.87 1.00 0.02 0.02) = 0.002% HN GLY 87 - HD22 ASN 29 23.87 +/- 2.23 0.437% * 0.2312% (0.87 1.00 0.02 0.02) = 0.002% HN ARG+ 115 - HD22 ASN 29 53.69 +/-17.20 0.351% * 0.0516% (0.20 1.00 0.02 0.02) = 0.000% HN SER 113 - HD22 ASN 29 48.33 +/-16.19 0.444% * 0.0406% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1163 (2.63, 9.25, 110.90 ppm): 8 chemical-shift based assignments, quality = 0.153, support = 6.41, residual support = 17.9: HB3 ASP- 6 - HN GLY 76 4.44 +/- 1.08 73.839% * 92.7883% (0.15 6.43 17.96) = 99.740% kept QE LYS+ 99 - HN GLY 76 24.43 +/- 8.92 15.189% * 0.3262% (0.17 0.02 0.02) = 0.072% HB3 ASP- 70 - HN GLY 76 15.53 +/- 0.93 2.641% * 1.5910% (0.84 0.02 0.02) = 0.061% HE2 LYS+ 32 - HN GLY 76 17.80 +/- 1.88 1.818% * 1.6339% (0.87 0.02 0.02) = 0.043% QB MET 102 - HN GLY 76 26.73 +/- 9.35 1.486% * 1.6159% (0.86 0.02 0.02) = 0.035% QB ASP- 105 - HN GLY 76 29.44 +/-10.40 1.806% * 0.9999% (0.53 0.02 0.02) = 0.026% QB ASP- 112 - HN GLY 76 43.42 +/-14.47 1.155% * 0.6777% (0.36 0.02 0.02) = 0.011% QB ASN 29 - HN GLY 76 17.02 +/- 1.29 2.067% * 0.3670% (0.19 0.02 0.02) = 0.011% Distance limit 4.14 A violated in 3 structures by 0.59 A, kept. Peak 1164 (9.25, 9.25, 110.90 ppm): 1 diagonal assignment: HN GLY 76 - HN GLY 76 (0.87) kept Peak 1165 (3.92, 9.25, 110.90 ppm): 8 chemical-shift based assignments, quality = 0.874, support = 3.88, residual support = 20.2: O HA2 GLY 76 - HN GLY 76 2.49 +/- 0.27 95.984% * 99.6545% (0.87 10.0 3.88 20.19) = 99.997% kept HD3 PRO 23 - HN GLY 76 10.12 +/- 0.98 2.067% * 0.0994% (0.87 1.0 0.02 0.02) = 0.002% HB3 SER 27 - HN GLY 76 16.29 +/- 1.52 0.473% * 0.0762% (0.67 1.0 0.02 0.02) = 0.000% QA GLY 86 - HN GLY 76 22.67 +/- 1.73 0.145% * 0.0832% (0.73 1.0 0.02 0.02) = 0.000% HA VAL 38 - HN GLY 76 17.53 +/- 3.42 0.459% * 0.0222% (0.19 1.0 0.02 0.02) = 0.000% HA GLU- 36 - HN GLY 76 17.65 +/- 2.16 0.343% * 0.0248% (0.22 1.0 0.02 0.02) = 0.000% HA LYS+ 33 - HN GLY 76 17.35 +/- 1.21 0.361% * 0.0175% (0.15 1.0 0.02 0.02) = 0.000% QA GLY 87 - HN GLY 76 21.57 +/- 1.79 0.168% * 0.0222% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 1166 (4.20, 9.25, 110.90 ppm): 11 chemical-shift based assignments, quality = 0.872, support = 3.94, residual support = 20.2: O HA1 GLY 76 - HN GLY 76 2.78 +/- 0.24 91.583% * 99.5212% (0.87 10.0 3.94 20.19) = 99.994% kept HA THR 2 - HN GLY 76 11.36 +/- 1.40 1.845% * 0.0997% (0.87 1.0 0.02 0.02) = 0.002% HB THR 2 - HN GLY 76 11.29 +/- 2.13 2.537% * 0.0645% (0.57 1.0 0.02 0.02) = 0.002% HA LYS+ 99 - HN GLY 76 26.89 +/- 9.10 1.493% * 0.0645% (0.57 1.0 0.02 0.02) = 0.001% HA GLU- 3 - HN GLY 76 11.63 +/- 1.10 1.399% * 0.0135% (0.12 1.0 0.02 0.02) = 0.000% HA LYS+ 92 - HN GLY 76 23.82 +/- 3.67 0.201% * 0.0645% (0.57 1.0 0.02 0.02) = 0.000% HA THR 85 - HN GLY 76 25.83 +/- 1.47 0.127% * 0.0865% (0.76 1.0 0.02 0.02) = 0.000% HA LEU 37 - HN GLY 76 19.45 +/- 1.48 0.287% * 0.0175% (0.15 1.0 0.02 0.02) = 0.000% HA GLU- 89 - HN GLY 76 21.51 +/- 1.93 0.231% * 0.0175% (0.15 1.0 0.02 0.02) = 0.000% HB THR 85 - HN GLY 76 25.59 +/- 1.54 0.130% * 0.0308% (0.27 1.0 0.02 0.02) = 0.000% HA ALA 116 - HN GLY 76 58.43 +/-19.60 0.166% * 0.0197% (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 1167 (4.33, 9.25, 110.90 ppm): 8 chemical-shift based assignments, quality = 0.866, support = 5.33, residual support = 23.0: O HA ASP- 75 - HN GLY 76 2.32 +/- 0.16 96.328% * 99.5173% (0.87 10.0 5.33 22.96) = 99.997% kept HA ASP- 55 - HN GLY 76 10.87 +/- 1.68 1.261% * 0.0871% (0.76 1.0 0.02 0.02) = 0.001% HA LYS+ 69 - HN GLY 76 10.68 +/- 1.39 1.290% * 0.0839% (0.73 1.0 0.02 0.02) = 0.001% HA ASN 29 - HN GLY 76 17.82 +/- 1.62 0.309% * 0.0690% (0.60 1.0 0.02 0.02) = 0.000% HA LYS+ 66 - HN GLY 76 17.25 +/- 0.81 0.266% * 0.0767% (0.67 1.0 0.02 0.02) = 0.000% HA SER 95 - HN GLY 76 26.41 +/- 6.81 0.157% * 0.0900% (0.78 1.0 0.02 0.02) = 0.000% HA VAL 82 - HN GLY 76 17.87 +/- 1.13 0.224% * 0.0450% (0.39 1.0 0.02 0.02) = 0.000% HA ALA 65 - HN GLY 76 20.35 +/- 0.98 0.164% * 0.0310% (0.27 1.0 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 1168 (0.80, 9.25, 110.90 ppm): 3 chemical-shift based assignments, quality = 0.729, support = 5.55, residual support = 23.2: QD2 LEU 7 - HN GLY 76 2.93 +/- 0.92 94.103% * 99.3053% (0.73 5.55 23.20) = 99.978% kept QD2 LEU 28 - HN GLY 76 12.07 +/- 1.89 3.110% * 0.3839% (0.78 0.02 0.02) = 0.013% QD2 LEU 61 - HN GLY 76 15.29 +/- 2.97 2.787% * 0.3108% (0.63 0.02 0.02) = 0.009% Distance limit 4.50 A violated in 0 structures by 0.01 A, kept. Peak 1169 (7.60, 9.25, 110.90 ppm): 5 chemical-shift based assignments, quality = 0.864, support = 6.31, residual support = 32.3: T HN TYR 77 - HN GLY 76 2.21 +/- 0.19 78.925% * 51.3467% (0.87 10.00 6.43 34.57) = 80.448% kept T HN ASP- 75 - HN GLY 76 4.19 +/- 0.68 20.277% * 48.5719% (0.83 10.00 5.81 22.96) = 19.552% kept HE21 GLN 56 - HN GLY 76 13.05 +/- 1.15 0.423% * 0.0429% (0.73 1.00 0.02 0.02) = 0.000% HD21 ASN 88 - HN GLY 76 20.98 +/- 2.36 0.113% * 0.0270% (0.46 1.00 0.02 0.02) = 0.000% HN PHE 16 - HN GLY 76 16.07 +/- 1.97 0.262% * 0.0114% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 1170 (5.15, 9.25, 110.90 ppm): 3 chemical-shift based assignments, quality = 0.826, support = 5.98, residual support = 23.2: HA LEU 7 - HN GLY 76 3.66 +/- 0.84 92.156% * 97.9403% (0.83 5.99 23.20) = 99.854% kept HA PHE 51 - HN GLY 76 10.33 +/- 0.81 6.552% * 2.0063% (0.70 0.14 0.02) = 0.145% kept HA THR 11 - HN GLY 76 16.27 +/- 0.87 1.291% * 0.0534% (0.13 0.02 0.02) = 0.001% Distance limit 4.82 A violated in 0 structures by 0.04 A, kept. Peak 1171 (3.32, 9.25, 110.90 ppm): 4 chemical-shift based assignments, quality = 0.828, support = 3.49, residual support = 26.1: QB TYR 77 - HN GLY 76 3.84 +/- 0.20 63.927% * 39.5810% (0.87 3.50 34.57) = 71.210% kept HD2 ARG+ 74 - HN GLY 76 7.09 +/- 1.23 16.399% * 39.3499% (0.87 3.48 5.01) = 18.160% kept HA ARG+ 74 - HN GLY 76 5.95 +/- 0.47 18.041% * 20.9224% (0.46 3.51 5.01) = 10.623% kept HB2 HIS 80 - HN GLY 76 13.26 +/- 0.66 1.633% * 0.1467% (0.57 0.02 0.02) = 0.007% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 1172 (2.78, 9.25, 110.90 ppm): 3 chemical-shift based assignments, quality = 0.866, support = 5.43, residual support = 18.0: HB2 ASP- 6 - HN GLY 76 3.77 +/- 1.22 96.958% * 99.4857% (0.87 5.43 17.96) = 99.992% kept QB ASN 88 - HN GLY 76 19.57 +/- 2.85 1.442% * 0.3623% (0.86 0.02 0.02) = 0.005% HG2 GLU- 36 - HN GLY 76 17.46 +/- 1.30 1.600% * 0.1520% (0.36 0.02 0.02) = 0.003% Distance limit 4.72 A violated in 0 structures by 0.14 A, kept. Peak 1173 (4.48, 9.25, 110.90 ppm): 7 chemical-shift based assignments, quality = 0.604, support = 0.02, residual support = 0.02: HA ALA 13 - HN GLY 76 19.77 +/- 2.24 17.495% * 23.9974% (0.81 0.02 0.02) = 29.082% kept HA ASP- 44 - HN GLY 76 23.54 +/- 1.82 10.907% * 25.0880% (0.84 0.02 0.02) = 18.955% kept HA THR 62 - HN GLY 76 19.99 +/- 1.42 15.622% * 16.8170% (0.57 0.02 0.02) = 18.198% kept HA THR 14 - HN GLY 76 18.53 +/- 1.91 20.834% * 8.0236% (0.27 0.02 0.02) = 11.579% kept HA ASP- 90 - HN GLY 76 21.98 +/- 2.25 12.288% * 12.6537% (0.43 0.02 0.02) = 10.771% kept HA MET 102 - HN GLY 76 29.58 +/-10.43 14.080% * 8.8675% (0.30 0.02 0.02) = 8.649% kept HA MET 96 - HN GLY 76 27.20 +/- 7.19 8.772% * 4.5527% (0.15 0.02 0.02) = 2.766% kept Distance limit 5.19 A violated in 20 structures by 9.19 A, eliminated. Peak unassigned. Peak 1174 (1.65, 9.25, 110.90 ppm): 13 chemical-shift based assignments, quality = 0.852, support = 5.52, residual support = 23.0: HG LEU 7 - HN GLY 76 4.41 +/- 1.05 41.592% * 40.5561% (0.84 4.93 23.20) = 54.371% kept HB2 LEU 7 - HN GLY 76 5.35 +/- 0.93 25.756% * 53.9395% (0.87 6.34 23.20) = 44.780% kept QG2 THR 10 - HN GLY 76 9.54 +/- 0.85 4.933% * 3.8086% (0.51 0.76 0.02) = 0.606% kept HB VAL 73 - HN GLY 76 8.20 +/- 1.27 8.159% * 0.6103% (0.15 0.41 0.02) = 0.161% kept QD LYS+ 99 - HN GLY 76 23.75 +/- 8.47 11.464% * 0.1424% (0.73 0.02 0.02) = 0.053% HB3 LYS+ 58 - HN GLY 76 12.02 +/- 1.32 2.841% * 0.1704% (0.87 0.02 0.02) = 0.016% HG2 LYS+ 34 - HN GLY 76 13.28 +/- 1.57 1.716% * 0.0640% (0.33 0.02 0.02) = 0.004% QB LYS+ 118 - HN GLY 76 55.94 +/-18.22 0.566% * 0.1574% (0.81 0.02 0.02) = 0.003% HB2 ARG+ 47 - HN GLY 76 17.04 +/- 1.93 0.874% * 0.0965% (0.49 0.02 0.02) = 0.003% HD3 LYS+ 34 - HN GLY 76 14.19 +/- 1.33 1.293% * 0.0526% (0.27 0.02 0.02) = 0.002% QD LYS+ 92 - HN GLY 76 22.77 +/- 3.51 0.345% * 0.1238% (0.63 0.02 0.02) = 0.001% QD LYS+ 120 - HN GLY 76 63.39 +/-19.07 0.252% * 0.1303% (0.67 0.02 0.02) = 0.001% QD LYS+ 119 - HN GLY 76 60.53 +/-18.80 0.208% * 0.1479% (0.76 0.02 0.02) = 0.001% Distance limit 5.46 A violated in 0 structures by 0.01 A, kept. Peak 1176 (6.92, 9.25, 110.90 ppm): 4 chemical-shift based assignments, quality = 0.565, support = 4.11, residual support = 34.5: QD TYR 77 - HN GLY 76 4.43 +/- 0.58 75.749% * 98.5244% (0.57 4.12 34.57) = 99.825% kept QD TYR 22 - HN GLY 76 7.16 +/- 0.80 19.910% * 0.5920% (0.70 0.02 0.02) = 0.158% kept HD22 ASN 88 - HN GLY 76 20.49 +/- 2.56 1.029% * 0.6993% (0.83 0.02 0.02) = 0.010% HN GLY 59 - HN GLY 76 12.94 +/- 1.06 3.312% * 0.1843% (0.22 0.02 0.02) = 0.008% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1177 (6.72, 9.25, 110.90 ppm): 2 chemical-shift based assignments, quality = 0.843, support = 7.01, residual support = 20.7: QD TYR 5 - HN GLY 76 4.72 +/- 0.86 87.827% * 94.7485% (0.84 7.06 20.86) = 99.238% kept QD PHE 51 - HN GLY 76 9.57 +/- 0.38 12.173% * 5.2515% (0.84 0.39 0.02) = 0.762% kept Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Peak 1178 (8.20, 8.18, 110.89 ppm): 2 diagonal assignments: HN GLY 86 - HN GLY 86 (0.63) kept HN GLY 64 - HN GLY 64 (0.24) kept Peak 1180 (8.64, 8.18, 110.89 ppm): 10 chemical-shift based assignments, quality = 0.769, support = 4.05, residual support = 21.8: T HN THR 85 - HN GLY 86 2.47 +/- 0.36 73.828% * 64.7494% (0.81 10.00 4.25 23.95) = 87.854% kept T HN VAL 84 - HN GLY 86 4.40 +/- 0.53 19.010% * 34.7543% (0.44 10.00 2.61 6.47) = 12.142% kept HN VAL 82 - HN GLY 86 7.85 +/- 0.62 2.804% * 0.0408% (0.51 1.00 0.02 0.02) = 0.002% T HN THR 85 - HN GLY 64 20.80 +/- 2.56 0.141% * 0.2494% (0.31 10.00 0.02 0.02) = 0.001% T HN VAL 84 - HN GLY 64 18.66 +/- 2.61 0.202% * 0.1339% (0.17 10.00 0.02 0.02) = 0.000% HN LEU 61 - HN GLY 64 7.27 +/- 0.92 3.201% * 0.0074% (0.09 1.00 0.02 0.02) = 0.000% HN LEU 61 - HN GLY 86 16.56 +/- 2.92 0.367% * 0.0193% (0.24 1.00 0.02 0.02) = 0.000% HN VAL 82 - HN GLY 64 16.58 +/- 2.13 0.287% * 0.0157% (0.20 1.00 0.02 0.02) = 0.000% HN MET 1 - HN GLY 64 21.96 +/- 1.74 0.129% * 0.0083% (0.10 1.00 0.02 0.02) = 0.000% HN MET 1 - HN GLY 86 35.56 +/- 2.36 0.032% * 0.0216% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 1181 (2.51, 8.18, 110.89 ppm): 8 chemical-shift based assignments, quality = 0.372, support = 4.83, residual support = 20.2: HB3 ASP- 63 - HN GLY 64 2.69 +/- 0.77 92.300% * 89.0831% (0.37 4.84 20.31) = 99.603% kept HB3 ASP- 30 - HN GLY 64 9.10 +/- 0.82 3.881% * 8.1424% (0.38 0.44 0.02) = 0.383% kept HB3 ASP- 63 - HN GLY 86 21.62 +/- 2.31 0.309% * 0.9552% (0.97 0.02 0.02) = 0.004% HB3 ASP- 30 - HN GLY 86 22.66 +/- 1.82 0.291% * 0.9637% (0.98 0.02 0.02) = 0.003% QB MET 96 - HN GLY 86 17.60 +/- 3.52 0.549% * 0.4691% (0.47 0.02 0.02) = 0.003% QB ASP- 15 - HN GLY 86 13.88 +/- 2.37 1.364% * 0.1487% (0.15 0.02 0.02) = 0.002% QB MET 96 - HN GLY 64 22.84 +/- 6.88 0.804% * 0.1807% (0.18 0.02 0.02) = 0.002% QB ASP- 15 - HN GLY 64 23.31 +/- 3.93 0.502% * 0.0573% (0.06 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 1182 (3.52, 8.18, 110.89 ppm): 2 chemical-shift based assignments, quality = 0.368, support = 3.76, residual support = 20.4: O HA2 GLY 64 - HN GLY 64 2.51 +/- 0.23 99.849% * 99.7410% (0.37 10.0 3.76 20.43) = 100.000% kept HA2 GLY 64 - HN GLY 86 22.44 +/- 1.33 0.151% * 0.2590% (0.96 1.0 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 1183 (2.92, 8.18, 110.89 ppm): 20 chemical-shift based assignments, quality = 0.374, support = 4.81, residual support = 20.2: HB2 ASP- 63 - HN GLY 64 3.13 +/- 0.71 68.937% * 84.3123% (0.37 4.84 20.31) = 99.264% kept HB2 ASP- 30 - HN GLY 64 8.62 +/- 0.84 4.753% * 7.6381% (0.37 0.44 0.02) = 0.620% kept HB2 ASP- 70 - HN GLY 64 9.00 +/- 1.38 5.001% * 0.3482% (0.37 0.02 0.02) = 0.030% HE3 LYS+ 33 - HN GLY 64 10.53 +/- 2.74 5.076% * 0.2117% (0.23 0.02 0.02) = 0.018% HB3 PHE 16 - HN GLY 86 17.10 +/- 2.89 0.752% * 0.8744% (0.94 0.02 0.02) = 0.011% HB3 PHE 16 - HN GLY 64 25.58 +/- 4.88 1.614% * 0.3368% (0.36 0.02 0.02) = 0.009% HE3 LYS+ 58 - HN GLY 64 11.89 +/- 2.83 3.876% * 0.0970% (0.10 0.02 0.02) = 0.006% HE3 LYS+ 33 - HN GLY 86 17.54 +/- 2.02 0.633% * 0.5495% (0.59 0.02 0.02) = 0.006% HE2 LYS+ 33 - HN GLY 64 10.90 +/- 2.14 3.396% * 0.0970% (0.10 0.02 0.02) = 0.006% HB2 ASP- 63 - HN GLY 86 22.01 +/- 2.76 0.299% * 0.9040% (0.97 0.02 0.02) = 0.005% HD3 LYS+ 33 - HN GLY 64 12.00 +/- 2.22 2.368% * 0.0970% (0.10 0.02 0.02) = 0.004% HB2 ASP- 30 - HN GLY 86 22.56 +/- 1.61 0.249% * 0.9040% (0.97 0.02 0.02) = 0.004% HD3 ARG+ 74 - HN GLY 64 17.23 +/- 2.12 0.614% * 0.3221% (0.35 0.02 0.02) = 0.003% HE2 LYS+ 33 - HN GLY 86 17.82 +/- 2.20 0.686% * 0.2519% (0.27 0.02 0.02) = 0.003% HD3 LYS+ 33 - HN GLY 86 17.66 +/- 2.49 0.606% * 0.2519% (0.27 0.02 0.02) = 0.003% HB2 ASP- 70 - HN GLY 86 27.92 +/- 1.50 0.139% * 0.9040% (0.97 0.02 0.02) = 0.002% HB2 ASP- 54 - HN GLY 64 19.65 +/- 2.59 0.485% * 0.2257% (0.24 0.02 0.02) = 0.002% HB2 ASP- 54 - HN GLY 86 26.08 +/- 2.18 0.182% * 0.5861% (0.63 0.02 0.02) = 0.002% HD3 ARG+ 74 - HN GLY 86 28.43 +/- 1.34 0.123% * 0.8364% (0.90 0.02 0.02) = 0.002% HE3 LYS+ 58 - HN GLY 86 24.18 +/- 1.91 0.212% * 0.2519% (0.27 0.02 0.02) = 0.001% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 1184 (1.23, 8.18, 110.89 ppm): 8 chemical-shift based assignments, quality = 0.9, support = 4.34, residual support = 23.9: QG2 THR 85 - HN GLY 86 2.47 +/- 0.65 86.559% * 96.9137% (0.90 4.34 23.95) = 99.963% kept QG2 THR 10 - HN GLY 64 13.53 +/- 2.14 0.685% * 2.0464% (0.23 0.35 0.02) = 0.017% HB3 LEU 61 - HN GLY 64 7.14 +/- 1.50 7.224% * 0.1205% (0.24 0.02 0.02) = 0.010% QG2 THR 10 - HN GLY 86 11.52 +/- 0.98 1.531% * 0.3023% (0.61 0.02 0.02) = 0.006% HB3 LEU 61 - HN GLY 86 17.15 +/- 4.70 0.685% * 0.3127% (0.63 0.02 0.02) = 0.003% HG LEU 31 - HN GLY 64 8.94 +/- 1.30 2.715% * 0.0368% (0.07 0.02 0.02) = 0.001% QG2 THR 85 - HN GLY 64 18.45 +/- 2.45 0.276% * 0.1719% (0.35 0.02 0.02) = 0.001% HG LEU 31 - HN GLY 86 19.82 +/- 1.32 0.324% * 0.0957% (0.19 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 1187 (0.84, 8.18, 110.89 ppm): 22 chemical-shift based assignments, quality = 0.906, support = 2.93, residual support = 6.18: QG2 VAL 84 - HN GLY 86 4.93 +/- 0.63 17.730% * 53.4081% (0.97 3.39 6.47) = 48.874% kept QG1 VAL 84 - HN GLY 86 4.49 +/- 0.81 23.244% * 38.9233% (0.90 2.66 6.47) = 46.698% kept HG LEU 71 - HN GLY 64 5.25 +/- 1.06 17.739% * 4.1137% (0.34 0.75 0.02) = 3.766% kept QD2 LEU 61 - HN GLY 64 6.74 +/- 1.44 11.359% * 0.7038% (0.08 0.52 0.02) = 0.413% kept QG2 VAL 39 - HN GLY 86 10.04 +/- 3.30 5.547% * 0.3065% (0.94 0.02 0.02) = 0.088% QD1 ILE 9 - HN GLY 86 12.14 +/- 2.56 1.876% * 0.2755% (0.85 0.02 0.02) = 0.027% QG2 ILE 9 - HN GLY 86 12.16 +/- 2.13 1.495% * 0.3004% (0.92 0.02 0.02) = 0.023% QG2 ILE 79 - HN GLY 64 11.27 +/- 2.43 3.047% * 0.1199% (0.37 0.02 0.02) = 0.019% QG2 ILE 79 - HN GLY 86 12.63 +/- 0.98 1.019% * 0.3113% (0.96 0.02 0.02) = 0.016% QD1 LEU 68 - HN GLY 64 8.61 +/- 1.47 3.842% * 0.0742% (0.23 0.02 0.02) = 0.015% QD2 LEU 37 - HN GLY 86 13.11 +/- 2.16 1.140% * 0.1671% (0.51 0.02 0.02) = 0.010% QG2 VAL 39 - HN GLY 64 13.59 +/- 2.70 1.380% * 0.1180% (0.36 0.02 0.02) = 0.008% QG2 ILE 9 - HN GLY 64 15.92 +/- 2.89 1.121% * 0.1157% (0.36 0.02 0.02) = 0.007% QD1 ILE 9 - HN GLY 64 15.87 +/- 3.07 0.995% * 0.1061% (0.33 0.02 0.02) = 0.005% QG2 VAL 84 - HN GLY 64 14.43 +/- 2.14 0.870% * 0.1212% (0.37 0.02 0.02) = 0.005% QD1 LEU 50 - HN GLY 64 9.10 +/- 1.17 3.444% * 0.0305% (0.09 0.02 0.02) = 0.005% QD2 LEU 61 - HN GLY 86 14.64 +/- 4.06 1.221% * 0.0707% (0.22 0.02 0.02) = 0.004% QG1 VAL 84 - HN GLY 64 15.25 +/- 2.45 0.752% * 0.1129% (0.35 0.02 0.02) = 0.004% QD2 LEU 37 - HN GLY 64 13.12 +/- 1.98 1.280% * 0.0644% (0.20 0.02 0.02) = 0.004% QD1 LEU 68 - HN GLY 86 19.80 +/- 1.83 0.272% * 0.1926% (0.59 0.02 0.02) = 0.003% HG LEU 71 - HN GLY 86 23.08 +/- 1.04 0.170% * 0.2848% (0.87 0.02 0.02) = 0.002% QD1 LEU 50 - HN GLY 86 16.64 +/- 1.12 0.459% * 0.0792% (0.24 0.02 0.02) = 0.002% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 1189 (1.39, 8.18, 110.89 ppm): 12 chemical-shift based assignments, quality = 0.21, support = 2.12, residual support = 92.5: HG LEU 28 - HN GLY 64 4.34 +/- 0.73 43.451% * 54.8006% (0.26 2.11 122.62) = 67.085% kept QB ALA 65 - HN GLY 64 4.02 +/- 0.53 49.601% * 23.0094% (0.10 2.19 31.81) = 32.154% kept QG2 THR 10 - HN GLY 64 13.53 +/- 2.14 1.628% * 12.9186% (0.37 0.35 0.02) = 0.593% kept QG2 THR 10 - HN GLY 86 11.52 +/- 0.98 2.174% * 1.9084% (0.95 0.02 0.02) = 0.117% kept HG LEU 28 - HN GLY 86 21.30 +/- 1.71 0.338% * 1.3473% (0.67 0.02 0.02) = 0.013% HB2 ARG+ 74 - HN GLY 64 16.17 +/- 1.44 0.776% * 0.5773% (0.29 0.02 0.02) = 0.013% HB2 ARG+ 74 - HN GLY 86 25.75 +/- 1.27 0.181% * 1.4989% (0.75 0.02 0.02) = 0.008% HB3 LEU 7 - HN GLY 86 19.56 +/- 1.51 0.430% * 0.4891% (0.24 0.02 0.02) = 0.006% HB3 LEU 7 - HN GLY 64 15.67 +/- 2.31 1.027% * 0.1884% (0.09 0.02 0.02) = 0.005% QB ALA 65 - HN GLY 86 21.89 +/- 1.51 0.315% * 0.5453% (0.27 0.02 0.02) = 0.005% QG LYS+ 119 - HN GLY 86 56.64 +/-14.85 0.033% * 1.9614% (0.98 0.02 0.02) = 0.002% QG LYS+ 119 - HN GLY 64 59.86 +/-16.51 0.045% * 0.7554% (0.38 0.02 0.02) = 0.001% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 1190 (0.51, 8.18, 110.89 ppm): 2 chemical-shift based assignments, quality = 0.363, support = 6.58, residual support = 122.6: QD1 LEU 28 - HN GLY 64 2.32 +/- 0.59 99.640% * 99.2167% (0.36 6.58 122.62) = 99.997% kept QD1 LEU 28 - HN GLY 86 17.40 +/- 1.87 0.360% * 0.7833% (0.94 0.02 0.02) = 0.003% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 1191 (7.99, 8.18, 110.89 ppm): 8 chemical-shift based assignments, quality = 0.358, support = 5.61, residual support = 31.5: T HN ALA 65 - HN GLY 64 2.60 +/- 0.59 83.794% * 90.7802% (0.36 10.00 5.67 31.81) = 98.838% kept HD21 ASN 12 - HN GLY 86 6.12 +/- 1.73 13.859% * 6.4167% (0.55 1.00 0.91 2.05) = 1.155% kept T HN ALA 65 - HN GLY 86 24.21 +/- 1.70 0.153% * 2.3570% (0.92 10.00 0.02 0.02) = 0.005% HN ALA 24 - HN GLY 64 13.69 +/- 1.14 0.901% * 0.0659% (0.26 1.00 0.02 0.02) = 0.001% HN LYS+ 109 - HN GLY 64 38.23 +/-13.61 0.568% * 0.0430% (0.17 1.00 0.02 0.02) = 0.000% HD21 ASN 12 - HN GLY 64 20.50 +/- 3.86 0.437% * 0.0543% (0.21 1.00 0.02 0.02) = 0.000% HN LYS+ 109 - HN GLY 86 35.13 +/-12.52 0.190% * 0.1117% (0.44 1.00 0.02 0.02) = 0.000% HN ALA 24 - HN GLY 86 26.45 +/- 1.92 0.099% * 0.1712% (0.67 1.00 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 1193 (6.63, 7.44, 110.47 ppm): 1 chemical-shift based assignment, quality = 0.784, support = 2.84, residual support = 177.0: O T HE22 GLN 49 - HE21 GLN 49 1.73 +/- 0.00 100.000% *100.0000% (0.78 10.0 10.00 2.84 176.98) = 100.000% kept Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 1194 (2.04, 7.44, 110.47 ppm): 13 chemical-shift based assignments, quality = 0.764, support = 4.64, residual support = 175.1: O HG3 GLN 49 - HE21 GLN 49 3.14 +/- 0.54 64.411% * 94.7261% (0.77 10.0 4.67 176.98) = 98.919% kept HG3 GLU- 60 - HE21 GLN 49 6.83 +/- 2.07 14.181% * 4.6298% (0.36 1.0 2.06 6.26) = 1.064% kept QB MET 18 - HE21 GLN 49 11.57 +/- 2.32 3.002% * 0.0924% (0.75 1.0 0.02 0.02) = 0.004% HB ILE 79 - HE21 GLN 49 9.71 +/- 0.96 2.813% * 0.0802% (0.65 1.0 0.02 2.89) = 0.004% QG MET 96 - HE21 GLN 49 18.09 +/- 4.96 1.222% * 0.1001% (0.81 1.0 0.02 0.02) = 0.002% HG3 MET 46 - HE21 GLN 49 10.37 +/- 1.53 3.112% * 0.0278% (0.23 1.0 0.02 0.02) = 0.001% HB VAL 38 - HE21 GLN 49 12.74 +/- 2.85 4.507% * 0.0175% (0.14 1.0 0.02 0.02) = 0.001% HB VAL 97 - HE21 GLN 49 20.62 +/- 5.85 0.630% * 0.0993% (0.81 1.0 0.02 0.02) = 0.001% QB LYS+ 99 - HE21 GLN 49 18.73 +/- 4.80 0.654% * 0.0802% (0.65 1.0 0.02 0.02) = 0.001% HB2 GLN 56 - HE21 GLN 49 10.69 +/- 1.64 2.220% * 0.0198% (0.16 1.0 0.02 0.02) = 0.001% HB3 LYS+ 34 - HE21 GLN 49 13.33 +/- 2.85 1.819% * 0.0223% (0.18 1.0 0.02 0.02) = 0.001% HB2 LEU 31 - HE21 GLN 49 11.88 +/- 1.49 1.387% * 0.0175% (0.14 1.0 0.02 0.19) = 0.000% HB VAL 114 - HE21 GLN 49 49.53 +/-14.15 0.043% * 0.0869% (0.70 1.0 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.01 A, kept. Peak 1195 (2.23, 7.44, 110.47 ppm): 5 chemical-shift based assignments, quality = 0.729, support = 4.06, residual support = 177.0: O HG2 GLN 49 - HE21 GLN 49 3.35 +/- 0.60 84.136% * 99.6874% (0.73 10.0 4.06 176.98) = 99.985% kept HG2 MET 46 - HE21 GLN 49 9.69 +/- 1.77 8.086% * 0.0964% (0.70 1.0 0.02 0.02) = 0.009% QG GLU- 94 - HE21 GLN 49 16.74 +/- 5.09 2.561% * 0.1090% (0.80 1.0 0.02 0.02) = 0.003% HG3 GLU- 36 - HE21 GLN 49 12.24 +/- 2.33 4.171% * 0.0309% (0.23 1.0 0.02 0.02) = 0.002% HG2 PRO 23 - HE21 GLN 49 16.55 +/- 2.28 1.046% * 0.0764% (0.56 1.0 0.02 0.02) = 0.001% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 1196 (0.71, 7.44, 110.47 ppm): 6 chemical-shift based assignments, quality = 0.812, support = 1.98, residual support = 42.7: QD1 LEU 57 - HE21 GLN 49 2.92 +/- 0.94 72.926% * 78.6199% (0.81 2.00 43.23) = 98.649% kept QD1 ILE 79 - HE21 GLN 49 8.66 +/- 1.33 4.531% * 11.8606% (0.81 0.30 2.89) = 0.925% kept QG2 VAL 73 - HE21 GLN 49 11.72 +/- 1.91 1.713% * 7.3832% (0.81 0.19 0.02) = 0.218% kept QG1 VAL 82 - HE21 GLN 49 7.15 +/- 1.75 19.788% * 0.5709% (0.59 0.02 2.39) = 0.194% kept QG1 VAL 4 - HE21 GLN 49 17.17 +/- 1.35 0.526% * 0.7792% (0.81 0.02 0.02) = 0.007% QG2 VAL 4 - HE21 GLN 49 17.42 +/- 1.47 0.516% * 0.7862% (0.81 0.02 0.02) = 0.007% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 1197 (0.14, 7.44, 110.47 ppm): 1 chemical-shift based assignment, quality = 0.558, support = 5.04, residual support = 43.2: QD2 LEU 57 - HE21 GLN 49 3.90 +/- 1.03 100.000% *100.0000% (0.56 5.04 43.23) = 100.000% kept Distance limit 4.46 A violated in 1 structures by 0.20 A, kept. Peak 1198 (7.43, 7.44, 110.47 ppm): 1 diagonal assignment: HE21 GLN 49 - HE21 GLN 49 (0.78) kept Peak 1199 (1.61, 7.44, 110.47 ppm): 13 chemical-shift based assignments, quality = 0.604, support = 4.51, residual support = 162.8: HB3 GLN 49 - HE21 GLN 49 3.45 +/- 1.15 31.755% * 63.2316% (0.62 4.86 176.98) = 91.064% kept HB2 LEU 57 - HE21 GLN 49 5.61 +/- 1.48 9.129% * 8.6909% (0.28 1.50 43.23) = 3.598% kept QG2 THR 10 - HE21 GLN 49 6.68 +/- 1.48 7.506% * 9.6158% (0.58 0.79 2.36) = 3.273% kept HB3 LYS+ 58 - HE21 GLN 49 10.31 +/- 1.51 1.537% * 12.8462% (0.73 0.84 0.02) = 0.895% kept HG2 ARG+ 47 - HE21 GLN 49 6.10 +/- 2.57 18.930% * 0.5487% (0.18 0.14 1.61) = 0.471% kept HB2 ARG+ 47 - HE21 GLN 49 5.82 +/- 1.97 16.117% * 0.4348% (0.13 0.17 1.61) = 0.318% kept QD LYS+ 58 - HE21 GLN 49 10.25 +/- 1.43 1.281% * 3.5404% (0.16 1.05 0.02) = 0.206% kept HB3 LEU 37 - HE21 GLN 49 14.35 +/- 4.81 10.265% * 0.3339% (0.80 0.02 0.02) = 0.155% kept HG2 LYS+ 34 - HE21 GLN 49 14.55 +/- 3.53 1.769% * 0.0947% (0.23 0.02 0.02) = 0.008% HD3 LYS+ 34 - HE21 GLN 49 14.34 +/- 2.53 0.901% * 0.1162% (0.28 0.02 0.02) = 0.005% HB VAL 73 - HE21 GLN 49 13.96 +/- 1.68 0.503% * 0.1792% (0.43 0.02 0.02) = 0.004% QD LYS+ 66 - HE21 GLN 49 16.46 +/- 1.70 0.264% * 0.2728% (0.65 0.02 0.02) = 0.003% QB ARG+ 115 - HE21 GLN 49 46.98 +/-13.16 0.045% * 0.0947% (0.23 0.02 0.02) = 0.000% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 1201 (1.87, 7.44, 110.47 ppm): 11 chemical-shift based assignments, quality = 0.749, support = 1.81, residual support = 5.41: QB GLU- 60 - HE21 GLN 49 4.88 +/- 1.67 39.197% * 62.7118% (0.77 2.00 6.26) = 86.350% kept QB GLU- 89 - HE21 GLN 49 11.09 +/- 5.16 21.239% * 13.5318% (0.65 0.51 0.02) = 10.096% kept HB2 LYS+ 58 - HE21 GLN 49 10.98 +/- 1.68 4.393% * 20.6822% (0.59 0.86 0.02) = 3.192% kept HB VAL 82 - HE21 GLN 49 8.96 +/- 1.91 14.564% * 0.2261% (0.28 0.02 2.39) = 0.116% kept HB VAL 39 - HE21 GLN 49 12.72 +/- 2.00 3.668% * 0.5751% (0.70 0.02 0.02) = 0.074% HG3 PRO 17 - HE21 GLN 49 14.51 +/- 3.65 5.590% * 0.2488% (0.30 0.02 0.02) = 0.049% QB LYS+ 32 - HE21 GLN 49 9.53 +/- 2.32 5.997% * 0.2261% (0.28 0.02 0.02) = 0.048% QB GLU- 98 - HE21 GLN 49 18.46 +/- 5.02 1.541% * 0.6398% (0.78 0.02 0.02) = 0.035% HB2 LYS+ 69 - HE21 GLN 49 18.11 +/- 1.93 0.937% * 0.6398% (0.78 0.02 0.02) = 0.021% QB GLU- 101 - HE21 GLN 49 21.16 +/- 4.53 0.930% * 0.4289% (0.53 0.02 0.02) = 0.014% HB3 LYS+ 33 - HE21 GLN 49 14.35 +/- 1.48 1.943% * 0.0897% (0.11 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.12 A, kept. Peak 1204 (2.37, 7.44, 110.47 ppm): 2 chemical-shift based assignments, quality = 0.251, support = 2.27, residual support = 6.25: HG2 GLU- 60 - HE21 GLN 49 5.92 +/- 2.13 80.632% * 99.4399% (0.25 2.28 6.26) = 99.865% kept HB3 ASP- 55 - HE21 GLN 49 12.49 +/- 1.99 19.368% * 0.5601% (0.16 0.02 0.02) = 0.135% kept Distance limit 5.50 A violated in 6 structures by 0.98 A, kept. Peak 1205 (7.43, 6.64, 110.46 ppm): 3 chemical-shift based assignments, quality = 0.878, support = 2.84, residual support = 177.0: O HE21 GLN 49 - HE22 GLN 49 1.73 +/- 0.00 99.894% * 99.8442% (0.88 10.0 2.84 176.98) = 100.000% kept HN MET 26 - HE22 GLN 49 18.08 +/- 1.41 0.094% * 0.0618% (0.54 1.0 0.02 0.02) = 0.000% HZ2 TRP 117 - HE22 GLN 49 59.33 +/-16.79 0.012% * 0.0940% (0.83 1.0 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 1206 (2.03, 6.64, 110.46 ppm): 14 chemical-shift based assignments, quality = 0.823, support = 4.64, residual support = 175.5: O HG3 GLN 49 - HE22 GLN 49 3.36 +/- 0.68 59.813% * 96.4605% (0.83 10.0 4.67 176.98) = 99.121% kept HG3 GLU- 60 - HE22 GLN 49 6.73 +/- 1.61 17.619% * 2.8389% (0.44 1.0 1.12 6.26) = 0.859% kept QG MET 96 - HE22 GLN 49 17.87 +/- 5.46 2.774% * 0.1043% (0.89 1.0 0.02 0.02) = 0.005% QB MET 18 - HE22 GLN 49 12.37 +/- 2.28 2.314% * 0.0988% (0.85 1.0 0.02 0.02) = 0.004% HB ILE 79 - HE22 GLN 49 10.42 +/- 0.85 2.360% * 0.0873% (0.75 1.0 0.02 2.89) = 0.004% QB LYS+ 99 - HE22 GLN 49 18.66 +/- 5.16 1.061% * 0.0873% (0.75 1.0 0.02 0.02) = 0.002% HB VAL 97 - HE22 GLN 49 20.44 +/- 6.40 0.776% * 0.1043% (0.89 1.0 0.02 0.02) = 0.001% HG3 MET 46 - HE22 GLN 49 10.75 +/- 1.78 2.068% * 0.0323% (0.28 1.0 0.02 0.02) = 0.001% HB2 GLN 56 - HE22 GLN 49 10.48 +/- 1.31 3.359% * 0.0183% (0.16 1.0 0.02 0.02) = 0.001% HB ILE 9 - HE22 GLN 49 12.65 +/- 2.37 3.059% * 0.0161% (0.14 1.0 0.02 0.02) = 0.001% HB3 LYS+ 34 - HE22 GLN 49 13.95 +/- 3.30 1.365% * 0.0261% (0.22 1.0 0.02 0.02) = 0.001% HB VAL 38 - HE22 GLN 49 13.26 +/- 3.12 1.866% * 0.0161% (0.14 1.0 0.02 0.02) = 0.001% HB2 LEU 31 - HE22 GLN 49 12.41 +/- 1.09 1.483% * 0.0161% (0.14 1.0 0.02 0.19) = 0.000% HB VAL 114 - HE22 GLN 49 49.46 +/-14.13 0.082% * 0.0937% (0.80 1.0 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 1207 (6.63, 6.64, 110.46 ppm): 1 diagonal assignment: HE22 GLN 49 - HE22 GLN 49 (0.86) kept Peak 1208 (2.23, 6.64, 110.46 ppm): 6 chemical-shift based assignments, quality = 0.73, support = 4.06, residual support = 176.8: O HG2 GLN 49 - HE22 GLN 49 3.59 +/- 0.58 50.025% * 95.2334% (0.75 10.0 4.06 176.98) = 97.139% kept HB2 GLN 49 - HE22 GLN 49 3.96 +/- 0.72 40.415% * 3.3477% (0.12 1.0 4.34 176.98) = 2.759% kept HG2 MET 46 - HE22 GLN 49 10.15 +/- 1.96 3.829% * 1.2106% (0.83 1.0 0.23 0.02) = 0.095% QG GLU- 94 - HE22 GLN 49 16.68 +/- 5.20 2.351% * 0.1138% (0.89 1.0 0.02 0.02) = 0.005% HG3 GLU- 36 - HE22 GLN 49 12.73 +/- 2.73 2.818% * 0.0254% (0.20 1.0 0.02 0.02) = 0.001% HG2 PRO 23 - HE22 GLN 49 17.15 +/- 2.44 0.561% * 0.0692% (0.54 1.0 0.02 0.02) = 0.001% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 1209 (0.14, 6.64, 110.46 ppm): 1 chemical-shift based assignment, quality = 0.684, support = 5.32, residual support = 43.2: QD2 LEU 57 - HE22 GLN 49 4.04 +/- 0.52 100.000% *100.0000% (0.68 5.32 43.23) = 100.000% kept Distance limit 4.62 A violated in 0 structures by 0.04 A, kept. Peak 1210 (0.70, 6.64, 110.46 ppm): 6 chemical-shift based assignments, quality = 0.847, support = 1.99, residual support = 43.1: QD1 LEU 57 - HE22 GLN 49 2.74 +/- 0.63 84.369% * 88.1071% (0.85 2.00 43.23) = 99.687% kept QG2 VAL 73 - HE22 GLN 49 12.16 +/- 1.89 1.332% * 8.4601% (0.86 0.19 0.02) = 0.151% kept QG1 VAL 82 - HE22 GLN 49 7.40 +/- 1.42 10.422% * 0.8353% (0.80 0.02 2.39) = 0.117% kept QD1 ILE 79 - HE22 GLN 49 9.15 +/- 1.40 3.038% * 0.8811% (0.85 0.02 2.89) = 0.036% QG2 VAL 4 - HE22 GLN 49 18.00 +/- 1.64 0.411% * 0.8811% (0.85 0.02 0.02) = 0.005% QG1 VAL 4 - HE22 GLN 49 17.75 +/- 1.53 0.428% * 0.8353% (0.80 0.02 0.02) = 0.005% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 1211 (1.60, 6.64, 110.46 ppm): 11 chemical-shift based assignments, quality = 0.86, support = 4.39, residual support = 158.0: HB3 GLN 49 - HE22 GLN 49 3.77 +/- 0.55 37.039% * 61.1273% (0.89 4.86 176.98) = 87.095% kept HB2 LEU 57 - HE22 GLN 49 5.37 +/- 1.01 16.670% * 13.6638% (0.65 1.49 43.23) = 8.762% kept QG2 THR 10 - HE22 GLN 49 7.32 +/- 1.54 7.240% * 7.3960% (0.66 0.79 2.36) = 2.060% kept HG2 ARG+ 47 - HE22 GLN 49 6.18 +/- 2.28 21.078% * 1.0332% (0.51 0.14 1.61) = 0.838% kept HB3 LYS+ 58 - HE22 GLN 49 10.41 +/- 0.97 1.787% * 9.0423% (0.77 0.84 0.02) = 0.621% kept QD LYS+ 58 - HE22 GLN 49 10.36 +/- 0.80 1.923% * 6.9597% (0.47 1.05 0.02) = 0.515% kept HB3 LEU 37 - HE22 GLN 49 14.85 +/- 5.25 11.068% * 0.2262% (0.80 0.02 0.02) = 0.096% HG3 LYS+ 34 - HE22 GLN 49 14.94 +/- 4.07 1.958% * 0.0860% (0.31 0.02 0.02) = 0.006% QD LYS+ 66 - HE22 GLN 49 16.58 +/- 1.35 0.436% * 0.2522% (0.90 0.02 0.02) = 0.004% HB VAL 73 - HE22 GLN 49 14.40 +/- 1.61 0.715% * 0.0499% (0.18 0.02 0.02) = 0.001% QB ARG+ 115 - HE22 GLN 49 46.95 +/-13.13 0.085% * 0.1632% (0.58 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1217 (1.88, 6.64, 110.46 ppm): 11 chemical-shift based assignments, quality = 0.762, support = 0.684, residual support = 4.75: QB GLU- 60 - HE22 GLN 49 4.75 +/- 1.28 42.540% * 41.4960% (0.78 0.75 6.26) = 75.733% kept QB GLU- 89 - HE22 GLN 49 11.23 +/- 5.15 19.896% * 19.4652% (0.80 0.34 0.02) = 16.615% kept HB2 LYS+ 58 - HE22 GLN 49 10.99 +/- 0.91 4.821% * 33.1969% (0.54 0.86 0.02) = 6.866% kept HB VAL 39 - HE22 GLN 49 13.21 +/- 1.92 4.537% * 1.2067% (0.85 0.02 0.02) = 0.235% kept HB VAL 82 - HE22 GLN 49 9.37 +/- 1.78 10.921% * 0.3181% (0.22 0.02 2.39) = 0.149% kept QB GLU- 98 - HE22 GLN 49 18.29 +/- 5.33 2.311% * 1.2728% (0.89 0.02 0.02) = 0.126% kept QB LYS+ 32 - HE22 GLN 49 9.94 +/- 2.06 5.978% * 0.3181% (0.22 0.02 0.02) = 0.082% HG3 PRO 17 - HE22 GLN 49 15.20 +/- 3.50 4.304% * 0.3547% (0.25 0.02 0.02) = 0.065% QB GLU- 101 - HE22 GLN 49 21.09 +/- 4.96 1.320% * 0.9749% (0.68 0.02 0.02) = 0.055% HB2 LYS+ 69 - HE22 GLN 49 18.46 +/- 1.51 0.973% * 1.1441% (0.80 0.02 0.02) = 0.048% HB3 LYS+ 33 - HE22 GLN 49 14.88 +/- 1.87 2.399% * 0.2525% (0.18 0.02 0.02) = 0.026% Distance limit 5.50 A violated in 0 structures by 0.12 A, kept. Peak 1220 (4.42, 8.18, 110.29 ppm): 8 chemical-shift based assignments, quality = 0.861, support = 4.26, residual support = 16.5: O HA TYR 107 - HN GLY 108 2.44 +/- 0.18 97.728% * 99.5066% (0.86 10.0 4.26 16.46) = 99.998% kept HA SER 103 - HN GLY 108 15.56 +/- 1.30 0.531% * 0.0997% (0.86 1.0 0.02 0.02) = 0.001% HA1 GLY 59 - HN GLY 108 35.82 +/-11.59 0.584% * 0.0605% (0.52 1.0 0.02 0.02) = 0.000% HB THR 42 - HN GLY 108 33.82 +/-13.47 0.308% * 0.0894% (0.77 1.0 0.02 0.02) = 0.000% HA SER 113 - HN GLY 108 17.81 +/- 0.46 0.265% * 0.0978% (0.85 1.0 0.02 0.02) = 0.000% HA GLN 56 - HN GLY 108 37.48 +/-11.65 0.346% * 0.0565% (0.49 1.0 0.02 0.02) = 0.000% HA TYR 77 - HN GLY 108 38.07 +/-12.85 0.148% * 0.0410% (0.35 1.0 0.02 0.02) = 0.000% HA ASP- 30 - HN GLY 108 36.36 +/-12.85 0.091% * 0.0485% (0.42 1.0 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 1221 (8.18, 8.18, 110.29 ppm): 1 diagonal assignment: HN GLY 108 - HN GLY 108 (0.80) kept Peak 1229 (4.80, 8.18, 110.29 ppm): 2 chemical-shift based assignments, quality = 0.748, support = 0.02, residual support = 0.02: HA GLN 49 - HN GLY 108 34.68 +/-10.96 48.116% * 85.0687% (0.86 0.02 0.02) = 84.085% kept HA ASN 12 - HN GLY 108 34.00 +/-10.50 51.884% * 14.9313% (0.15 0.02 0.02) = 15.915% kept Distance limit 4.10 A violated in 20 structures by 25.43 A, eliminated. Peak unassigned. Peak 1231 (8.42, 7.32, 110.15 ppm): 4 chemical-shift based assignments, quality = 0.862, support = 5.94, residual support = 29.2: T HN ALA 13 - HN THR 14 2.34 +/- 0.52 99.084% * 99.2256% (0.86 10.00 5.94 29.20) = 99.998% kept T HN ARG+ 110 - HN THR 14 38.27 +/-11.71 0.208% * 0.6236% (0.54 10.00 0.02 0.02) = 0.001% HN SER 95 - HN THR 14 17.70 +/- 3.15 0.469% * 0.1008% (0.88 1.00 0.02 0.02) = 0.000% HN GLU- 98 - HN THR 14 20.89 +/- 3.52 0.239% * 0.0500% (0.44 1.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 1232 (7.32, 7.32, 110.15 ppm): 1 diagonal assignment: HN THR 14 - HN THR 14 (0.89) kept Peak 1233 (1.42, 7.32, 110.15 ppm): 9 chemical-shift based assignments, quality = 0.876, support = 4.2, residual support = 28.3: QB ALA 13 - HN THR 14 3.31 +/- 0.51 77.588% * 79.4050% (0.88 4.31 29.20) = 96.922% kept QG2 THR 10 - HN THR 14 7.32 +/- 0.80 10.243% * 18.9232% (0.89 1.01 0.02) = 3.049% kept HG13 ILE 9 - HN THR 14 8.54 +/- 1.73 6.740% * 0.1412% (0.34 0.02 0.02) = 0.015% HG2 ARG+ 78 - HN THR 14 11.91 +/- 2.40 3.531% * 0.1046% (0.25 0.02 0.02) = 0.006% HG2 LYS+ 58 - HN THR 14 17.60 +/- 2.07 0.718% * 0.3763% (0.89 0.02 0.02) = 0.004% QB ALA 65 - HN THR 14 21.97 +/- 2.09 0.331% * 0.2434% (0.58 0.02 0.02) = 0.001% HG3 LYS+ 66 - HN THR 14 25.93 +/- 1.98 0.197% * 0.3631% (0.86 0.02 0.02) = 0.001% HG2 LYS+ 66 - HN THR 14 26.71 +/- 2.30 0.187% * 0.3688% (0.88 0.02 0.02) = 0.001% HB2 ARG+ 74 - HN THR 14 19.98 +/- 1.95 0.465% * 0.0745% (0.18 0.02 0.02) = 0.001% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 1234 (4.50, 7.32, 110.15 ppm): 9 chemical-shift based assignments, quality = 0.738, support = 3.65, residual support = 21.7: O HA THR 14 - HN THR 14 2.91 +/- 0.02 35.464% * 63.2401% (0.88 10.0 3.57 20.31) = 68.216% kept O HA ALA 13 - HN THR 14 3.10 +/- 0.44 31.767% * 26.5240% (0.37 10.0 3.87 29.20) = 25.628% kept HB THR 11 - HN THR 14 4.49 +/- 1.34 20.211% * 9.9794% (0.75 1.0 3.70 5.71) = 6.135% kept HA ASP- 90 - HN THR 14 8.76 +/- 3.06 11.383% * 0.0560% (0.78 1.0 0.02 0.02) = 0.019% HA ASP- 93 - HN THR 14 14.57 +/- 3.31 0.447% * 0.0610% (0.85 1.0 0.02 0.02) = 0.001% HA MET 96 - HN THR 14 19.74 +/- 4.09 0.168% * 0.0639% (0.89 1.0 0.02 0.02) = 0.000% HA THR 62 - HN THR 14 20.15 +/- 2.73 0.182% * 0.0468% (0.65 1.0 0.02 0.02) = 0.000% HA ASP- 44 - HN THR 14 15.82 +/- 2.09 0.290% * 0.0087% (0.12 1.0 0.02 0.02) = 0.000% HA PRO 23 - HN THR 14 22.10 +/- 1.27 0.088% * 0.0199% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 1235 (1.12, 7.32, 110.15 ppm): 9 chemical-shift based assignments, quality = 0.787, support = 3.82, residual support = 17.8: QG2 THR 14 - HN THR 14 2.83 +/- 0.68 57.261% * 69.1170% (0.89 3.86 20.31) = 83.030% kept QG2 THR 11 - HN THR 14 3.96 +/- 1.05 33.627% * 23.1246% (0.30 3.75 5.71) = 16.314% kept QG2 THR 10 - HN THR 14 7.32 +/- 0.80 4.896% * 6.1344% (0.30 1.01 0.02) = 0.630% kept HG3 ARG+ 78 - HN THR 14 11.22 +/- 2.46 1.836% * 0.3419% (0.85 0.02 0.02) = 0.013% HB3 LYS+ 20 - HN THR 14 12.34 +/- 1.43 0.891% * 0.3543% (0.88 0.02 0.02) = 0.007% HG3 LYS+ 20 - HN THR 14 12.51 +/- 1.91 0.846% * 0.1620% (0.40 0.02 0.02) = 0.003% HB3 LEU 68 - HN THR 14 20.29 +/- 1.68 0.205% * 0.3419% (0.85 0.02 0.02) = 0.001% QG2 THR 2 - HN THR 14 21.19 +/- 1.62 0.163% * 0.3606% (0.89 0.02 0.02) = 0.001% HG3 LYS+ 32 - HN THR 14 19.19 +/- 3.12 0.277% * 0.0633% (0.16 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 1236 (4.80, 7.32, 110.15 ppm): 1 chemical-shift based assignment, quality = 0.876, support = 0.02, residual support = 0.02: HA GLN 49 - HN THR 14 13.22 +/- 2.06 100.000% *100.0000% (0.88 0.02 0.02) = 100.000% kept Distance limit 4.82 A violated in 20 structures by 8.40 A, eliminated. Peak unassigned. Peak 1237 (4.18, 7.32, 110.15 ppm): 9 chemical-shift based assignments, quality = 0.683, support = 3.65, residual support = 20.3: O HB THR 14 - HN THR 14 3.01 +/- 0.57 80.895% * 99.3101% (0.68 10.0 3.65 20.31) = 99.976% kept HA GLU- 89 - HN THR 14 7.35 +/- 2.05 12.208% * 0.1085% (0.75 1.0 0.02 0.02) = 0.016% HA VAL 84 - HN THR 14 9.75 +/- 2.08 3.244% * 0.0736% (0.51 1.0 0.02 0.02) = 0.003% HA THR 85 - HN THR 14 12.95 +/- 1.95 1.253% * 0.0993% (0.68 1.0 0.02 0.02) = 0.002% HA LEU 37 - HN THR 14 15.31 +/- 2.03 1.034% * 0.1085% (0.75 1.0 0.02 0.02) = 0.001% HA1 GLY 76 - HN THR 14 17.76 +/- 1.74 0.602% * 0.0633% (0.44 1.0 0.02 0.02) = 0.000% HA GLU- 98 - HN THR 14 20.95 +/- 4.02 0.437% * 0.0841% (0.58 1.0 0.02 0.02) = 0.000% HA LYS+ 118 - HN THR 14 58.76 +/-16.32 0.180% * 0.0944% (0.65 1.0 0.02 0.02) = 0.000% HA THR 2 - HN THR 14 27.13 +/- 1.20 0.147% * 0.0583% (0.40 1.0 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 1239 (4.41, 7.32, 110.15 ppm): 8 chemical-shift based assignments, quality = 0.795, support = 0.02, residual support = 0.02: HA GLN 56 - HN THR 14 16.51 +/- 2.66 24.660% * 16.9650% (0.88 0.02 0.02) = 29.010% kept HB THR 42 - HN THR 14 16.27 +/- 1.27 24.307% * 15.9770% (0.82 0.02 0.02) = 26.930% kept HA1 GLY 59 - HN THR 14 17.80 +/- 2.12 18.934% * 17.1545% (0.89 0.02 0.02) = 22.523% kept HA TYR 107 - HN THR 14 33.10 +/- 9.49 8.606% * 11.1964% (0.58 0.02 0.02) = 6.681% kept HA SER 103 - HN THR 14 26.74 +/- 5.14 7.470% * 11.8888% (0.61 0.02 0.02) = 6.159% kept HA ASP- 70 - HN THR 14 25.26 +/- 2.38 6.534% * 9.1060% (0.47 0.02 0.02) = 4.126% kept HA SER 113 - HN THR 14 46.62 +/-13.89 2.932% * 13.8589% (0.72 0.02 0.02) = 2.818% kept HA ARG+ 110 - HN THR 14 38.68 +/-12.37 6.557% * 3.8533% (0.20 0.02 0.02) = 1.752% kept Distance limit 5.50 A violated in 20 structures by 7.69 A, eliminated. Peak unassigned. Peak 1240 (8.03, 7.32, 110.15 ppm): 5 chemical-shift based assignments, quality = 0.645, support = 0.02, residual support = 0.02: HN LYS+ 92 - HN THR 14 12.47 +/- 3.30 48.176% * 25.6864% (0.54 0.02 0.02) = 45.504% kept HN ASP- 44 - HN THR 14 15.15 +/- 1.54 31.139% * 39.0937% (0.82 0.02 0.02) = 44.765% kept HN LYS+ 109 - HN THR 14 35.56 +/-11.21 9.108% * 17.4105% (0.37 0.02 0.02) = 5.831% kept HN ALA 24 - HN THR 14 23.19 +/- 1.46 8.617% * 9.4285% (0.20 0.02 0.02) = 2.988% kept HN VAL 114 - HN THR 14 48.25 +/-14.14 2.960% * 8.3809% (0.18 0.02 0.02) = 0.912% kept Distance limit 5.40 A violated in 19 structures by 5.86 A, eliminated. Peak unassigned. Peak 1242 (5.66, 7.32, 110.15 ppm): 1 chemical-shift based assignment, quality = 0.276, support = 0.02, residual support = 0.02: HA HIS 80 - HN THR 14 7.85 +/- 1.57 100.000% *100.0000% (0.28 0.02 0.02) = 100.000% kept Distance limit 5.44 A violated in 17 structures by 2.45 A, eliminated. Peak unassigned. Peak 1244 (0.97, 7.32, 110.15 ppm): 4 chemical-shift based assignments, quality = 0.659, support = 0.02, residual support = 0.02: QG2 VAL 43 - HN THR 14 11.83 +/- 1.66 35.987% * 41.1549% (0.85 0.02 0.02) = 51.335% kept QG2 THR 41 - HN THR 14 11.84 +/- 3.29 39.641% * 24.6311% (0.51 0.02 0.02) = 33.844% kept HG LEU 57 - HN THR 14 14.97 +/- 2.49 19.006% * 17.8858% (0.37 0.02 0.02) = 11.783% kept HG3 ARG+ 74 - HN THR 14 21.95 +/- 2.16 5.366% * 16.3283% (0.34 0.02 0.02) = 3.037% kept Distance limit 5.50 A violated in 20 structures by 3.92 A, eliminated. Peak unassigned. Peak 1245 (4.54, 7.71, 110.13 ppm): 8 chemical-shift based assignments, quality = 0.868, support = 3.46, residual support = 22.5: O HA THR 41 - HN THR 42 3.46 +/- 0.21 81.300% * 98.3667% (0.87 10.0 3.47 22.53) = 99.883% kept HA SER 45 - HN THR 42 8.02 +/- 0.71 7.206% * 1.1969% (0.85 1.0 0.25 5.00) = 0.108% kept HB THR 10 - HN THR 42 13.25 +/- 4.01 4.599% * 0.0609% (0.54 1.0 0.02 0.02) = 0.003% HA PHE 91 - HN THR 42 17.26 +/- 4.69 1.776% * 0.0984% (0.87 1.0 0.02 0.02) = 0.002% HA LYS+ 20 - HN THR 42 14.13 +/- 1.44 1.302% * 0.0949% (0.84 1.0 0.02 0.02) = 0.002% HB THR 11 - HN THR 42 13.11 +/- 2.85 2.523% * 0.0223% (0.20 1.0 0.02 0.02) = 0.001% HA TYR 100 - HN THR 42 22.77 +/- 6.34 0.602% * 0.0870% (0.77 1.0 0.02 0.02) = 0.001% HA PRO 23 - HN THR 42 17.77 +/- 1.56 0.693% * 0.0729% (0.64 1.0 0.02 0.02) = 0.001% Distance limit 3.21 A violated in 0 structures by 0.27 A, kept. Peak 1246 (1.19, 7.71, 110.13 ppm): 7 chemical-shift based assignments, quality = 0.817, support = 3.56, residual support = 8.45: QG2 THR 42 - HN THR 42 3.51 +/- 0.26 82.230% * 98.0984% (0.82 3.57 8.45) = 99.906% kept HG13 ILE 48 - HN THR 42 8.88 +/- 2.01 8.367% * 0.5944% (0.88 0.02 0.02) = 0.062% QG2 THR 10 - HN THR 42 10.48 +/- 2.74 7.249% * 0.2990% (0.44 0.02 0.02) = 0.027% HB3 LEU 57 - HN THR 42 17.81 +/- 2.22 0.952% * 0.2236% (0.33 0.02 0.02) = 0.003% QG LYS+ 118 - HN THR 42 54.71 +/-15.27 0.198% * 0.5342% (0.79 0.02 0.02) = 0.001% QG2 THR 111 - HN THR 42 34.39 +/-12.20 0.725% * 0.1326% (0.20 0.02 0.02) = 0.001% HG2 ARG+ 74 - HN THR 42 23.99 +/- 1.55 0.280% * 0.1179% (0.18 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.21 A, kept. Peak 1247 (3.87, 7.71, 110.13 ppm): 12 chemical-shift based assignments, quality = 0.869, support = 3.22, residual support = 19.5: HB THR 41 - HN THR 42 3.42 +/- 0.53 54.848% * 51.7800% (0.89 3.46 22.53) = 85.224% kept HA VAL 39 - HN THR 42 6.87 +/- 0.96 10.376% * 33.4895% (0.88 2.26 1.49) = 10.428% kept HB3 SER 45 - HN THR 42 6.99 +/- 1.24 11.952% * 9.0658% (0.64 0.84 5.00) = 3.251% kept HA LYS+ 33 - HN THR 42 6.87 +/- 1.41 8.657% * 2.9673% (0.20 0.89 0.02) = 0.771% kept HA VAL 38 - HN THR 42 7.88 +/- 1.04 6.392% * 1.4065% (0.16 0.54 0.02) = 0.270% kept QB SER 95 - HN THR 42 19.09 +/- 5.93 4.485% * 0.2990% (0.89 0.02 0.02) = 0.040% HA1 GLY 108 - HN THR 42 34.63 +/-13.75 0.829% * 0.2682% (0.79 0.02 0.02) = 0.007% HB3 SER 67 - HN THR 42 19.13 +/- 2.54 0.358% * 0.2498% (0.74 0.02 0.02) = 0.003% HA LEU 68 - HN THR 42 18.36 +/- 1.92 0.398% * 0.2171% (0.64 0.02 0.02) = 0.003% QB SER 103 - HN THR 42 23.14 +/- 8.16 0.642% * 0.0923% (0.27 0.02 0.02) = 0.002% HD2 PRO 17 - HN THR 42 19.66 +/- 2.39 0.384% * 0.1122% (0.33 0.02 0.02) = 0.001% HA1 GLY 64 - HN THR 42 15.45 +/- 1.28 0.679% * 0.0524% (0.16 0.02 0.02) = 0.001% Distance limit 3.63 A violated in 0 structures by 0.06 A, kept. Peak 1248 (7.71, 7.71, 110.13 ppm): 1 diagonal assignment: HN THR 42 - HN THR 42 (0.89) kept Peak 1249 (0.97, 7.71, 110.13 ppm): 4 chemical-shift based assignments, quality = 0.637, support = 4.17, residual support = 22.7: QG2 THR 41 - HN THR 42 2.63 +/- 0.67 83.271% * 61.9019% (0.61 4.44 22.53) = 89.443% kept QG2 VAL 43 - HN THR 42 5.27 +/- 0.49 16.068% * 37.8600% (0.88 1.88 23.97) = 10.556% kept HG LEU 57 - HN THR 42 16.21 +/- 2.16 0.502% * 0.1252% (0.27 0.02 0.02) = 0.001% HG3 ARG+ 74 - HN THR 42 24.03 +/- 1.72 0.159% * 0.1128% (0.25 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 1250 (4.08, 7.71, 110.13 ppm): 6 chemical-shift based assignments, quality = 0.249, support = 3.31, residual support = 2.98: HA1 GLY 40 - HN THR 42 4.38 +/- 0.73 72.465% * 92.7231% (0.25 3.33 2.97) = 99.294% kept HB2 SER 45 - HN THR 42 7.97 +/- 1.19 23.801% * 1.7961% (0.79 0.02 5.00) = 0.632% kept HA THR 106 - HN THR 42 31.15 +/-12.21 1.554% * 1.1339% (0.50 0.02 0.02) = 0.026% HA1 GLY 25 - HN THR 42 21.10 +/- 1.94 0.777% * 1.9983% (0.88 0.02 0.02) = 0.023% HB THR 106 - HN THR 42 31.20 +/-11.85 1.242% * 1.2147% (0.54 0.02 0.02) = 0.022% HA LYS+ 120 - HN THR 42 65.80 +/-18.07 0.161% * 1.1339% (0.50 0.02 0.02) = 0.003% Distance limit 4.49 A violated in 0 structures by 0.05 A, kept. Peak 1251 (8.90, 7.71, 110.13 ppm): 2 chemical-shift based assignments, quality = 0.794, support = 4.21, residual support = 24.0: HN VAL 43 - HN THR 42 3.71 +/- 1.04 98.318% * 99.8197% (0.79 4.21 23.97) = 99.997% kept HN LEU 7 - HN THR 42 16.69 +/- 1.24 1.682% * 0.1803% (0.30 0.02 0.02) = 0.003% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 1253 (7.31, 7.71, 110.13 ppm): 4 chemical-shift based assignments, quality = 0.331, support = 4.36, residual support = 22.3: HN THR 41 - HN THR 42 2.20 +/- 0.75 92.964% * 84.9471% (0.33 4.38 22.53) = 99.091% kept HN VAL 38 - HN THR 42 6.18 +/- 0.95 5.179% * 13.7803% (0.14 1.73 0.02) = 0.896% kept HN THR 14 - HN THR 42 14.63 +/- 2.24 0.726% * 0.9537% (0.82 0.02 0.02) = 0.009% HE1 HIS 80 - HN THR 42 13.39 +/- 2.28 1.130% * 0.3189% (0.27 0.02 0.02) = 0.005% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 1254 (0.83, 7.71, 110.13 ppm): 10 chemical-shift based assignments, quality = 0.464, support = 2.06, residual support = 2.08: QG2 VAL 39 - HN THR 42 4.82 +/- 0.57 38.027% * 61.2944% (0.57 1.72 1.49) = 72.051% kept QD2 LEU 37 - HN THR 42 5.71 +/- 1.16 26.662% * 32.9418% (0.18 3.01 3.71) = 27.150% kept QG2 VAL 84 - HN THR 42 8.61 +/- 0.82 7.374% * 0.9579% (0.77 0.02 0.02) = 0.218% kept QG1 VAL 84 - HN THR 42 8.88 +/- 0.98 7.979% * 0.6252% (0.50 0.02 0.02) = 0.154% kept QG2 ILE 79 - HN THR 42 10.13 +/- 1.41 4.716% * 0.9904% (0.79 0.02 0.02) = 0.144% kept QG2 ILE 9 - HN THR 42 11.62 +/- 2.80 3.969% * 0.6698% (0.54 0.02 0.02) = 0.082% QD1 ILE 9 - HN THR 42 11.11 +/- 2.67 4.739% * 0.5375% (0.43 0.02 0.02) = 0.079% QD2 LEU 61 - HN THR 42 11.40 +/- 2.55 3.701% * 0.6252% (0.50 0.02 0.02) = 0.072% HG LEU 71 - HN THR 42 17.51 +/- 1.92 1.023% * 1.0824% (0.87 0.02 0.02) = 0.034% QD1 LEU 68 - HN THR 42 14.43 +/- 2.30 1.808% * 0.2754% (0.22 0.02 0.02) = 0.015% Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 1258 (1.76, 7.71, 110.13 ppm): 11 chemical-shift based assignments, quality = 0.571, support = 3.5, residual support = 3.68: HB2 LEU 37 - HN THR 42 6.21 +/- 0.83 40.199% * 94.5364% (0.57 3.53 3.71) = 99.231% kept HD2 LYS+ 34 - HN THR 42 9.73 +/- 1.90 15.281% * 0.6922% (0.74 0.02 0.02) = 0.276% kept QG2 THR 10 - HN THR 42 10.48 +/- 2.74 15.596% * 0.2544% (0.27 0.02 0.02) = 0.104% kept QD1 LEU 71 - HN THR 42 14.89 +/- 2.50 4.550% * 0.8288% (0.89 0.02 0.02) = 0.098% HB2 LEU 61 - HN THR 42 12.47 +/- 3.20 8.576% * 0.3716% (0.40 0.02 0.02) = 0.083% QB ARG+ 78 - HN THR 42 16.10 +/- 1.74 2.516% * 0.8214% (0.88 0.02 0.02) = 0.054% QB LYS+ 109 - HN THR 42 32.43 +/-12.57 2.444% * 0.8269% (0.88 0.02 0.02) = 0.053% HD2 LYS+ 20 - HN THR 42 12.32 +/- 1.49 6.144% * 0.2304% (0.25 0.02 0.02) = 0.037% HB3 LEU 71 - HN THR 42 18.37 +/- 2.02 1.867% * 0.7189% (0.77 0.02 0.02) = 0.035% HB3 LYS+ 58 - HN THR 42 18.78 +/- 1.99 1.673% * 0.5123% (0.55 0.02 0.02) = 0.022% HB3 LYS+ 66 - HN THR 42 21.19 +/- 1.83 1.155% * 0.2067% (0.22 0.02 0.02) = 0.006% Distance limit 5.19 A violated in 3 structures by 0.77 A, kept. Peak 1259 (2.19, 7.71, 110.13 ppm): 13 chemical-shift based assignments, quality = 0.467, support = 6.19, residual support = 31.6: HB2 GLU- 36 - HN THR 42 3.64 +/- 1.19 48.572% * 45.1262% (0.50 5.31 31.66) = 51.416% kept HG3 GLU- 36 - HN THR 42 4.05 +/- 0.85 39.711% * 52.0885% (0.43 7.13 31.66) = 48.521% kept QG GLU- 98 - HN THR 42 20.59 +/- 6.28 3.385% * 0.2770% (0.82 0.02 0.02) = 0.022% QG GLU- 89 - HN THR 42 12.39 +/- 2.66 2.110% * 0.2974% (0.88 0.02 0.02) = 0.015% HB ILE 48 - HN THR 42 9.82 +/- 1.81 2.959% * 0.1024% (0.30 0.02 0.02) = 0.007% QG GLU- 101 - HN THR 42 22.19 +/- 6.80 0.514% * 0.2896% (0.85 0.02 0.02) = 0.003% HG LEU 68 - HN THR 42 17.65 +/- 2.47 0.445% * 0.2974% (0.88 0.02 0.02) = 0.003% HB2 MET 26 - HN THR 42 17.39 +/- 2.16 0.436% * 0.2974% (0.88 0.02 0.02) = 0.003% HG3 GLU- 19 - HN THR 42 18.45 +/- 1.78 0.412% * 0.2994% (0.88 0.02 0.02) = 0.003% HB2 LEU 68 - HN THR 42 18.53 +/- 1.74 0.364% * 0.2994% (0.88 0.02 0.02) = 0.003% HG3 GLU- 3 - HN THR 42 23.08 +/- 2.41 0.202% * 0.2896% (0.85 0.02 0.02) = 0.001% HG2 GLU- 3 - HN THR 42 23.18 +/- 2.40 0.192% * 0.2896% (0.85 0.02 0.02) = 0.001% HG2 PRO 23 - HN THR 42 14.98 +/- 1.92 0.698% * 0.0463% (0.14 0.02 0.02) = 0.001% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 1260 (4.56, 8.35, 109.39 ppm): 8 chemical-shift based assignments, quality = 0.83, support = 4.27, residual support = 38.1: HB THR 10 - HN THR 11 3.75 +/- 0.57 83.633% * 98.9392% (0.83 4.27 38.15) = 99.974% kept HA PHE 91 - HN THR 11 12.27 +/- 2.81 5.614% * 0.1097% (0.20 0.02 0.02) = 0.007% HA THR 41 - HN THR 11 14.72 +/- 3.31 2.506% * 0.2080% (0.37 0.02 0.02) = 0.006% HA LYS+ 20 - HN THR 11 11.21 +/- 1.57 3.916% * 0.0855% (0.15 0.02 0.02) = 0.004% HA TYR 100 - HN THR 11 21.80 +/- 4.61 0.954% * 0.3138% (0.56 0.02 0.02) = 0.004% HA SER 45 - HN THR 11 12.36 +/- 1.06 2.573% * 0.0971% (0.17 0.02 0.02) = 0.003% HA ASP- 105 - HN THR 11 29.65 +/- 7.70 0.516% * 0.1234% (0.22 0.02 0.02) = 0.001% HA ASP- 112 - HN THR 11 44.19 +/-14.26 0.289% * 0.1234% (0.22 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.61 A, kept. Peak 1261 (4.83, 8.35, 109.39 ppm): 5 chemical-shift based assignments, quality = 0.586, support = 4.2, residual support = 37.3: O HA THR 10 - HN THR 11 2.83 +/- 0.57 71.149% * 73.6633% (0.56 10.0 4.27 38.15) = 93.051% kept HA ASN 12 - HN THR 11 5.00 +/- 0.43 16.950% * 20.9602% (0.96 1.0 3.34 28.72) = 6.308% kept HA ILE 79 - HN THR 11 7.39 +/- 1.39 8.468% * 3.7592% (0.25 1.0 2.32 1.74) = 0.565% kept HA GLN 49 - HN THR 11 9.72 +/- 1.28 2.664% * 1.5996% (0.31 1.0 0.80 1.16) = 0.076% HA ASP- 54 - HN THR 11 15.89 +/- 2.25 0.768% * 0.0176% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.15 A, kept. Peak 1262 (1.09, 8.35, 109.39 ppm): 5 chemical-shift based assignments, quality = 0.474, support = 3.9, residual support = 24.1: QG2 THR 11 - HN THR 11 3.21 +/- 0.77 41.753% * 40.9175% (0.56 3.69 18.63) = 53.630% kept QG2 THR 10 - HN THR 11 3.57 +/- 0.65 35.095% * 25.8927% (0.25 5.22 38.15) = 28.525% kept QB ALA 81 - HN THR 11 4.46 +/- 1.31 20.377% * 27.2429% (0.56 2.46 18.36) = 17.426% kept HG3 LYS+ 20 - HN THR 11 9.69 +/- 1.57 2.343% * 5.6334% (0.45 0.64 0.02) = 0.414% kept HG3 LYS+ 32 - HN THR 11 15.91 +/- 3.01 0.432% * 0.3134% (0.80 0.02 0.02) = 0.004% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 1263 (8.35, 8.35, 109.39 ppm): 1 diagonal assignment: HN THR 11 - HN THR 11 (0.96) kept Peak 1264 (5.12, 8.35, 109.39 ppm): 3 chemical-shift based assignments, quality = 0.992, support = 5.14, residual support = 18.6: O HA THR 11 - HN THR 11 2.87 +/- 0.05 94.625% * 99.8677% (0.99 10.0 5.14 18.63) = 99.996% kept HA MET 46 - HN THR 11 8.53 +/- 0.82 3.954% * 0.0836% (0.83 1.0 0.02 0.02) = 0.003% HA PHE 51 - HN THR 11 12.04 +/- 1.11 1.421% * 0.0487% (0.48 1.0 0.02 0.02) = 0.001% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 1265 (7.30, 8.35, 109.39 ppm): 3 chemical-shift based assignments, quality = 0.649, support = 6.27, residual support = 10.5: HE1 HIS 80 - HN THR 11 4.92 +/- 2.23 48.239% * 68.6587% (0.68 7.25 12.28) = 72.978% kept HN THR 14 - HN THR 11 4.76 +/- 1.08 41.740% * 28.7615% (0.56 3.68 5.71) = 26.452% kept QE PHE 91 - HN THR 11 9.07 +/- 2.38 10.021% * 2.5798% (0.25 0.75 0.02) = 0.570% kept Distance limit 4.19 A violated in 0 structures by 0.06 A, kept. Peak 1266 (8.50, 8.35, 109.39 ppm): 3 chemical-shift based assignments, quality = 0.992, support = 5.33, residual support = 28.7: HN ASN 12 - HN THR 11 4.31 +/- 0.14 95.538% * 99.3199% (0.99 5.33 28.72) = 99.984% kept HN GLU- 60 - HN THR 11 14.25 +/- 1.48 2.928% * 0.3351% (0.89 0.02 0.02) = 0.010% HN LEU 68 - HN THR 11 17.45 +/- 1.23 1.533% * 0.3450% (0.92 0.02 0.02) = 0.006% Distance limit 4.11 A violated in 0 structures by 0.21 A, kept. Peak 1268 (2.03, 8.35, 109.39 ppm): 13 chemical-shift based assignments, quality = 0.854, support = 2.67, residual support = 3.21: QB MET 18 - HN THR 11 5.91 +/- 1.23 27.379% * 37.6453% (0.99 2.64 4.19) = 47.411% kept HB ILE 79 - HN THR 11 7.22 +/- 1.68 18.596% * 35.2781% (0.99 2.48 1.74) = 30.178% kept HB ILE 9 - HN THR 11 6.27 +/- 0.99 23.110% * 17.1774% (0.34 3.50 3.56) = 18.260% kept HG3 GLN 49 - HN THR 11 9.03 +/- 1.61 10.620% * 8.1743% (0.68 0.83 1.16) = 3.993% kept HG3 MET 46 - HN THR 11 8.71 +/- 1.31 9.044% * 0.1627% (0.56 0.02 0.02) = 0.068% HG3 GLU- 60 - HN THR 11 13.95 +/- 2.20 2.526% * 0.2196% (0.76 0.02 0.02) = 0.026% QG MET 96 - HN THR 11 18.17 +/- 4.03 1.795% * 0.2493% (0.86 0.02 0.02) = 0.021% QB LYS+ 99 - HN THR 11 19.11 +/- 4.27 1.069% * 0.2848% (0.99 0.02 0.02) = 0.014% HB3 LYS+ 34 - HN THR 11 13.60 +/- 1.34 2.107% * 0.1399% (0.48 0.02 0.02) = 0.014% HB VAL 97 - HN THR 11 21.04 +/- 3.31 0.626% * 0.2653% (0.92 0.02 0.02) = 0.008% HB2 GLU- 19 - HN THR 11 12.75 +/- 1.16 2.376% * 0.0443% (0.15 0.02 0.02) = 0.005% QG MET 102 - HN THR 11 23.17 +/- 5.65 0.611% * 0.0717% (0.25 0.02 0.02) = 0.002% HB VAL 114 - HN THR 11 49.14 +/-15.24 0.141% * 0.2874% (0.99 0.02 0.02) = 0.002% Distance limit 5.04 A violated in 0 structures by 0.16 A, kept. Peak 1269 (1.20, 8.35, 109.39 ppm): 6 chemical-shift based assignments, quality = 0.522, support = 5.2, residual support = 38.0: QG2 THR 10 - HN THR 11 3.57 +/- 0.65 85.471% * 92.5255% (0.52 5.22 38.15) = 99.630% kept HG13 ILE 48 - HN THR 11 10.45 +/- 1.82 4.272% * 6.4179% (0.83 0.23 0.02) = 0.345% kept QG2 THR 42 - HN THR 11 12.99 +/- 1.47 2.535% * 0.4376% (0.64 0.02 0.02) = 0.014% QG2 THR 85 - HN THR 11 10.74 +/- 1.08 4.136% * 0.1044% (0.15 0.02 0.02) = 0.005% HB3 LEU 57 - HN THR 11 11.82 +/- 1.90 3.388% * 0.1044% (0.15 0.02 0.02) = 0.004% QG LYS+ 118 - HN THR 11 54.32 +/-14.94 0.198% * 0.4103% (0.60 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1270 (9.46, 8.35, 109.39 ppm): 2 chemical-shift based assignments, quality = 0.83, support = 5.91, residual support = 38.2: T HN THR 10 - HN THR 11 3.39 +/- 0.89 97.370% * 99.8382% (0.83 10.00 5.91 38.15) = 99.996% kept T HN LYS+ 58 - HN THR 11 13.10 +/- 1.15 2.630% * 0.1618% (0.13 10.00 0.02 0.02) = 0.004% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 1271 (5.64, 8.35, 109.39 ppm): 1 chemical-shift based assignment, quality = 0.974, support = 3.1, residual support = 12.3: HA HIS 80 - HN THR 11 3.83 +/- 1.26 100.000% *100.0000% (0.97 3.10 12.28) = 100.000% kept Distance limit 5.38 A violated in 0 structures by 0.06 A, kept. Peak 1272 (0.87, 8.35, 109.39 ppm): 10 chemical-shift based assignments, quality = 0.265, support = 2.67, residual support = 3.11: QD1 ILE 9 - HN THR 11 5.20 +/- 1.18 28.539% * 28.3052% (0.25 2.85 3.56) = 47.293% kept QG2 ILE 9 - HN THR 11 4.91 +/- 1.75 31.222% * 21.6356% (0.17 3.11 3.56) = 39.548% kept QD1 LEU 50 - HN THR 11 10.13 +/- 1.39 3.187% * 34.3725% (0.86 1.00 0.11) = 6.414% kept QG2 VAL 38 - HN THR 11 9.45 +/- 3.66 6.732% * 9.0610% (0.48 0.47 0.02) = 3.571% kept QG2 VAL 39 - HN THR 11 9.12 +/- 5.19 17.851% * 2.1070% (0.15 0.34 0.34) = 2.202% kept QG1 VAL 84 - HN THR 11 9.52 +/- 1.34 5.507% * 2.2561% (0.20 0.29 0.02) = 0.727% kept QD1 LEU 7 - HN THR 11 9.90 +/- 1.08 3.218% * 0.7883% (0.99 0.02 0.02) = 0.149% kept QD2 LEU 37 - HN THR 11 11.42 +/- 1.52 2.441% * 0.4503% (0.56 0.02 0.02) = 0.064% QD1 LEU 68 - HN THR 11 14.26 +/- 1.65 1.143% * 0.3871% (0.48 0.02 0.02) = 0.026% QG1 VAL 114 - HN THR 11 41.46 +/-12.73 0.158% * 0.6369% (0.80 0.02 0.02) = 0.006% Distance limit 4.91 A violated in 0 structures by 0.02 A, kept. Peak 1273 (1.45, 8.35, 109.39 ppm): 8 chemical-shift based assignments, quality = 0.942, support = 4.77, residual support = 29.9: QG2 THR 10 - HN THR 11 3.57 +/- 0.65 51.081% * 46.5964% (0.99 5.22 38.15) = 76.230% kept HG13 ILE 9 - HN THR 11 6.06 +/- 1.28 16.346% * 31.8519% (0.89 3.96 3.56) = 16.675% kept HG12 ILE 79 - HN THR 11 9.15 +/- 2.05 12.333% * 9.9866% (0.60 1.84 1.74) = 3.945% kept QB ALA 13 - HN THR 11 6.26 +/- 0.67 12.877% * 5.3216% (0.25 2.38 5.57) = 2.195% kept HG2 ARG+ 78 - HN THR 11 8.78 +/- 2.06 4.834% * 6.1577% (0.96 0.71 0.02) = 0.953% kept HG2 LYS+ 58 - HN THR 11 14.11 +/- 1.13 0.966% * 0.0314% (0.17 0.02 0.02) = 0.001% HB2 LYS+ 21 - HN THR 11 15.50 +/- 1.74 0.789% * 0.0277% (0.15 0.02 0.02) = 0.001% HB3 LYS+ 58 - HN THR 11 15.44 +/- 1.33 0.773% * 0.0267% (0.15 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1274 (7.92, 8.35, 109.39 ppm): 2 chemical-shift based assignments, quality = 0.742, support = 0.02, residual support = 0.02: HN LYS+ 120 - HN THR 11 64.29 +/-17.93 40.850% * 77.2845% (0.94 0.02 0.02) = 70.146% kept HN TRP 117 - HN THR 11 56.79 +/-16.83 59.150% * 22.7155% (0.28 0.02 0.02) = 29.854% kept Distance limit 5.50 A violated in 20 structures by 47.62 A, eliminated. Peak unassigned. Peak 1275 (3.94, 8.19, 109.14 ppm): 7 chemical-shift based assignments, quality = 0.456, support = 1.07, residual support = 0.58: O QA GLY 87 - HN GLY 87 2.18 +/- 0.06 71.018% * 44.3537% (0.45 10.0 1.00 0.67) = 66.739% kept O QA GLY 86 - HN GLY 87 2.97 +/- 0.02 28.347% * 55.3798% (0.47 10.0 1.20 0.39) = 33.260% kept HA GLU- 36 - HN GLY 87 13.66 +/- 2.30 0.376% * 0.0921% (0.47 1.0 0.02 0.02) = 0.001% HD3 PRO 23 - HN GLY 87 22.07 +/- 1.85 0.077% * 0.0601% (0.31 1.0 0.02 0.02) = 0.000% HA2 GLY 76 - HN GLY 87 24.32 +/- 1.49 0.055% * 0.0559% (0.28 1.0 0.02 0.02) = 0.000% HA LEU 28 - HN GLY 87 21.85 +/- 1.73 0.075% * 0.0399% (0.20 1.0 0.02 0.02) = 0.000% HB3 SER 27 - HN GLY 87 24.81 +/- 1.68 0.051% * 0.0186% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 1276 (8.18, 8.19, 109.14 ppm): 1 diagonal assignment: HN GLY 87 - HN GLY 87 (0.53) kept Peak 1277 (4.19, 8.19, 109.14 ppm): 12 chemical-shift based assignments, quality = 0.48, support = 1.86, residual support = 4.09: HA THR 85 - HN GLY 87 3.81 +/- 0.63 45.286% * 81.8859% (0.54 1.92 4.39) = 86.109% kept HA VAL 84 - HN GLY 87 4.04 +/- 0.85 41.652% * 14.2576% (0.12 1.50 2.20) = 13.790% kept HA GLU- 89 - HN GLY 87 7.83 +/- 0.77 5.331% * 0.3825% (0.24 0.02 1.50) = 0.047% HB THR 14 - HN GLY 87 12.36 +/- 2.40 1.719% * 0.3202% (0.20 0.02 0.02) = 0.013% HA LYS+ 92 - HN GLY 87 12.12 +/- 2.37 1.987% * 0.2634% (0.17 0.02 0.02) = 0.012% HA GLU- 98 - HN GLY 87 19.39 +/- 6.25 1.782% * 0.2372% (0.15 0.02 0.02) = 0.010% HA LEU 37 - HN GLY 87 14.92 +/- 2.14 1.038% * 0.3825% (0.24 0.02 0.02) = 0.009% HA LYS+ 99 - HN GLY 87 19.74 +/- 5.79 0.840% * 0.2634% (0.17 0.02 0.02) = 0.005% HA1 GLY 76 - HN GLY 87 24.99 +/- 1.30 0.172% * 0.7401% (0.47 0.02 0.02) = 0.003% HA THR 2 - HN GLY 87 31.82 +/- 1.93 0.080% * 0.7127% (0.45 0.02 0.02) = 0.001% HB THR 2 - HN GLY 87 32.40 +/- 1.64 0.072% * 0.2634% (0.17 0.02 0.02) = 0.000% HA LYS+ 118 - HN GLY 87 59.26 +/-15.34 0.042% * 0.2911% (0.18 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.01 A, kept. Peak 1278 (4.77, 8.19, 109.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1286 (1.24, 8.19, 109.14 ppm): 5 chemical-shift based assignments, quality = 0.348, support = 2.42, residual support = 4.37: QG2 THR 85 - HN GLY 87 4.03 +/- 0.56 91.760% * 87.3214% (0.35 2.43 4.39) = 99.378% kept QG2 THR 10 - HN GLY 87 11.76 +/- 0.96 4.355% * 10.8497% (0.35 0.30 0.02) = 0.586% kept HB3 LEU 61 - HN GLY 87 17.37 +/- 5.17 2.189% * 1.0235% (0.50 0.02 0.02) = 0.028% HG LEU 31 - HN GLY 87 20.28 +/- 1.36 0.818% * 0.4971% (0.24 0.02 0.02) = 0.005% HG LEU 50 - HN GLY 87 19.87 +/- 1.28 0.879% * 0.3083% (0.15 0.02 0.02) = 0.003% Distance limit 5.41 A violated in 0 structures by 0.00 A, kept. Peak 1287 (0.85, 8.19, 109.14 ppm): 11 chemical-shift based assignments, quality = 0.484, support = 1.8, residual support = 2.15: QG1 VAL 84 - HN GLY 87 4.74 +/- 0.77 39.906% * 40.3075% (0.53 1.51 2.20) = 49.739% kept QG2 VAL 84 - HN GLY 87 5.10 +/- 0.71 32.677% * 47.1202% (0.43 2.19 2.20) = 47.613% kept QG2 VAL 39 - HN GLY 87 10.73 +/- 3.72 11.383% * 5.2972% (0.52 0.20 0.02) = 1.865% kept QG2 ILE 9 - HN GLY 87 12.38 +/- 2.31 4.401% * 4.6201% (0.53 0.18 0.02) = 0.629% kept QD1 ILE 9 - HN GLY 87 12.43 +/- 2.46 3.625% * 0.5377% (0.54 0.02 0.02) = 0.060% QD2 LEU 37 - HN GLY 87 13.89 +/- 2.20 2.666% * 0.4491% (0.45 0.02 0.02) = 0.037% QG2 ILE 79 - HN GLY 87 12.99 +/- 1.16 2.417% * 0.4109% (0.41 0.02 0.02) = 0.031% QD1 LEU 68 - HN GLY 87 20.16 +/- 1.84 0.621% * 0.4822% (0.48 0.02 0.02) = 0.009% QD1 LEU 50 - HN GLY 87 16.87 +/- 0.98 0.960% * 0.2829% (0.28 0.02 0.02) = 0.008% QD1 LEU 7 - HN GLY 87 17.27 +/- 1.45 0.980% * 0.1660% (0.17 0.02 0.02) = 0.005% HG LEU 71 - HN GLY 87 23.35 +/- 1.45 0.363% * 0.3261% (0.33 0.02 0.02) = 0.004% Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 1288 (8.71, 8.19, 109.14 ppm): 3 chemical-shift based assignments, quality = 0.325, support = 0.02, residual support = 0.02: HN ALA 81 - HN GLY 87 11.33 +/- 1.21 74.732% * 51.9665% (0.35 0.02 0.02) = 88.076% kept HN LYS+ 20 - HN GLY 87 19.39 +/- 2.20 19.247% * 17.8845% (0.12 0.02 0.02) = 7.807% kept HN SER 67 - HN GLY 87 26.56 +/- 1.29 6.021% * 30.1491% (0.20 0.02 0.02) = 4.117% kept Distance limit 4.75 A violated in 20 structures by 6.44 A, eliminated. Peak unassigned. Peak 1290 (0.91, 7.88, 107.45 ppm): 6 chemical-shift based assignments, quality = 0.809, support = 6.32, residual support = 54.0: QG1 VAL 39 - HN GLY 40 3.99 +/- 0.41 46.110% * 52.7280% (0.95 6.60 76.09) = 65.790% kept QG2 VAL 38 - HN GLY 40 4.58 +/- 0.26 31.626% * 30.2471% (0.57 6.32 11.75) = 25.885% kept QD1 LEU 37 - HN GLY 40 5.66 +/- 0.58 18.432% * 16.6583% (0.49 4.05 11.18) = 8.308% kept QG1 VAL 97 - HN GLY 40 18.93 +/- 6.71 2.402% * 0.1598% (0.95 0.02 0.02) = 0.010% QG1 VAL 73 - HN GLY 40 14.97 +/- 3.18 1.280% * 0.1598% (0.95 0.02 0.02) = 0.006% QG1 VAL 114 - HN GLY 40 41.91 +/-13.71 0.150% * 0.0470% (0.28 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 1291 (7.87, 7.88, 107.45 ppm): 1 diagonal assignment: HN GLY 40 - HN GLY 40 (0.95) kept Peak 1292 (8.31, 7.88, 107.45 ppm): 9 chemical-shift based assignments, quality = 0.98, support = 9.27, residual support = 76.1: T HN VAL 39 - HN GLY 40 2.20 +/- 0.20 97.193% * 99.6177% (0.98 10.00 9.27 76.09) = 99.999% kept HN ASP- 83 - HN GLY 40 10.93 +/- 2.86 1.550% * 0.0347% (0.34 1.00 0.02 0.02) = 0.001% HN LEU 28 - HN GLY 40 16.45 +/- 2.07 0.314% * 0.0961% (0.95 1.00 0.02 0.02) = 0.000% HN MET 102 - HN GLY 40 26.08 +/- 8.88 0.217% * 0.0657% (0.65 1.00 0.02 0.02) = 0.000% HN GLN 56 - HN GLY 40 21.34 +/- 1.99 0.114% * 0.0849% (0.84 1.00 0.02 0.02) = 0.000% HN GLU- 101 - HN GLY 40 24.31 +/- 7.53 0.211% * 0.0347% (0.34 1.00 0.02 0.02) = 0.000% HN ASP- 112 - HN GLY 40 44.03 +/-15.76 0.133% * 0.0347% (0.34 1.00 0.02 0.02) = 0.000% HN SER 103 - HN GLY 40 26.33 +/- 9.31 0.166% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% HN GLU- 3 - HN GLY 40 22.64 +/- 1.71 0.102% * 0.0178% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 1293 (3.90, 7.88, 107.45 ppm): 10 chemical-shift based assignments, quality = 0.551, support = 5.69, residual support = 45.1: O HA VAL 39 - HN GLY 40 3.48 +/- 0.06 54.662% * 39.9784% (0.15 10.0 6.65 76.09) = 51.900% kept HA VAL 38 - HN GLY 40 4.09 +/- 0.25 34.271% * 59.0435% (0.98 1.0 4.65 11.75) = 48.057% kept HA LYS+ 33 - HN GLY 40 8.38 +/- 0.84 4.365% * 0.2451% (0.95 1.0 0.02 0.02) = 0.025% HB3 SER 45 - HN GLY 40 9.99 +/- 1.23 2.741% * 0.1162% (0.45 1.0 0.02 0.02) = 0.008% HB3 SER 27 - HN GLY 40 16.24 +/- 1.94 0.849% * 0.1881% (0.73 1.0 0.02 0.02) = 0.004% HA1 GLY 108 - HN GLY 40 35.36 +/-14.05 1.093% * 0.0720% (0.28 1.0 0.02 0.02) = 0.002% HD3 PRO 23 - HN GLY 40 14.12 +/- 1.22 0.881% * 0.0720% (0.28 1.0 0.02 0.02) = 0.002% HA LEU 68 - HN GLY 40 18.10 +/- 1.41 0.413% * 0.1162% (0.45 1.0 0.02 0.02) = 0.001% HB3 SER 67 - HN GLY 40 19.07 +/- 2.57 0.411% * 0.0884% (0.34 1.0 0.02 0.02) = 0.001% HA2 GLY 76 - HN GLY 40 20.33 +/- 2.57 0.313% * 0.0800% (0.31 1.0 0.02 0.02) = 0.001% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 1294 (3.74, 7.88, 107.45 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 5.35, residual support = 27.2: O HA2 GLY 40 - HN GLY 40 2.83 +/- 0.07 99.804% * 99.9617% (0.98 10.0 5.35 27.25) = 100.000% kept HA2 GLY 53 - HN GLY 40 23.19 +/- 1.61 0.196% * 0.0383% (0.38 1.0 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 1295 (1.87, 7.88, 107.45 ppm): 11 chemical-shift based assignments, quality = 0.867, support = 7.71, residual support = 76.0: HB VAL 39 - HN GLY 40 3.31 +/- 0.30 75.527% * 98.1678% (0.87 7.71 76.09) = 99.938% kept QB GLU- 98 - HN GLY 40 20.53 +/- 7.35 5.770% * 0.2832% (0.97 0.02 0.02) = 0.022% QB GLU- 60 - HN GLY 40 13.28 +/- 2.72 3.607% * 0.2776% (0.95 0.02 0.02) = 0.013% QB GLU- 89 - HN GLY 40 13.86 +/- 3.99 3.268% * 0.2350% (0.80 0.02 0.02) = 0.010% QB LYS+ 32 - HN GLY 40 9.61 +/- 1.33 4.531% * 0.1001% (0.34 0.02 0.02) = 0.006% HB VAL 82 - HN GLY 40 11.40 +/- 2.44 2.720% * 0.1001% (0.34 0.02 0.02) = 0.004% QB GLU- 101 - HN GLY 40 22.76 +/- 7.11 0.752% * 0.1899% (0.65 0.02 0.02) = 0.002% HB2 LYS+ 58 - HN GLY 40 19.65 +/- 2.59 0.542% * 0.2131% (0.73 0.02 0.02) = 0.002% HB3 LYS+ 33 - HN GLY 40 10.71 +/- 0.74 2.458% * 0.0397% (0.14 0.02 0.02) = 0.001% HB2 LYS+ 69 - HN GLY 40 21.60 +/- 1.49 0.310% * 0.2832% (0.97 0.02 0.02) = 0.001% HG3 PRO 17 - HN GLY 40 19.21 +/- 3.79 0.516% * 0.1102% (0.38 0.02 0.02) = 0.001% Distance limit 3.91 A violated in 0 structures by 0.02 A, kept. Peak 1296 (4.06, 7.88, 107.45 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 4.94, residual support = 27.2: O HA1 GLY 40 - HN GLY 40 2.34 +/- 0.19 97.581% * 99.7479% (0.98 10.0 4.94 27.25) = 99.998% kept HB2 SER 45 - HN GLY 40 10.66 +/- 1.11 1.330% * 0.0658% (0.65 1.0 0.02 0.02) = 0.001% HB THR 106 - HN GLY 40 32.01 +/-11.91 0.393% * 0.0939% (0.92 1.0 0.02 0.02) = 0.000% HD2 PRO 23 - HN GLY 40 13.75 +/- 1.47 0.536% * 0.0576% (0.57 1.0 0.02 0.02) = 0.000% HA1 GLY 25 - HN GLY 40 20.68 +/- 1.86 0.160% * 0.0347% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 1297 (7.33, 7.88, 107.45 ppm): 5 chemical-shift based assignments, quality = 0.964, support = 7.86, residual support = 33.5: HN THR 41 - HN GLY 40 2.58 +/- 0.22 69.721% * 49.7407% (1.00 7.70 41.26) = 73.843% kept HN VAL 38 - HN GLY 40 3.69 +/- 0.16 26.014% * 46.8499% (0.87 8.36 11.75) = 25.950% kept HD22 ASN 12 - HN GLY 40 12.48 +/- 3.41 2.934% * 3.2870% (0.38 1.36 0.02) = 0.205% kept HN THR 14 - HN GLY 40 14.45 +/- 3.38 0.584% * 0.0783% (0.61 0.02 0.02) = 0.001% QE PHE 16 - HN GLY 40 14.08 +/- 3.86 0.747% * 0.0441% (0.34 0.02 0.02) = 0.001% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 1298 (4.51, 7.88, 107.45 ppm): 11 chemical-shift based assignments, quality = 0.32, support = 2.16, residual support = 33.3: HA THR 41 - HN GLY 40 5.01 +/- 0.35 48.701% * 33.9220% (0.20 2.53 41.26) = 80.615% kept HB THR 11 - HN GLY 40 12.87 +/- 3.92 5.783% * 50.3730% (0.99 0.75 0.02) = 14.215% kept HA THR 62 - HN GLY 40 13.48 +/- 3.78 8.461% * 9.1800% (0.31 0.44 0.02) = 3.790% kept HA ASP- 93 - HN GLY 40 19.48 +/- 6.72 5.947% * 1.2511% (0.92 0.02 0.02) = 0.363% kept HA ASP- 90 - HN GLY 40 16.05 +/- 5.69 8.455% * 0.6076% (0.45 0.02 0.02) = 0.251% kept HA MET 96 - HN GLY 40 22.48 +/- 7.49 3.099% * 1.1320% (0.84 0.02 0.02) = 0.171% kept HA SER 45 - HN GLY 40 10.75 +/- 1.22 5.958% * 0.5572% (0.41 0.02 0.02) = 0.162% kept HA LYS+ 20 - HN GLY 40 13.01 +/- 3.55 4.625% * 0.6076% (0.45 0.02 0.02) = 0.137% kept HA PHE 91 - HN GLY 40 17.69 +/- 6.37 5.293% * 0.5086% (0.38 0.02 0.02) = 0.131% kept HA THR 14 - HN GLY 40 16.17 +/- 3.89 2.303% * 0.8767% (0.65 0.02 0.02) = 0.099% HA PRO 23 - HN GLY 40 17.27 +/- 1.44 1.376% * 0.9841% (0.73 0.02 0.02) = 0.066% Distance limit 5.11 A violated in 0 structures by 0.04 A, kept. Peak 1299 (2.05, 7.88, 107.45 ppm): 11 chemical-shift based assignments, quality = 0.565, support = 4.54, residual support = 11.7: HB VAL 38 - HN GLY 40 5.07 +/- 0.18 44.338% * 96.1330% (0.57 4.56 11.75) = 99.562% kept QG MET 96 - HN GLY 40 20.21 +/- 6.87 11.052% * 0.5402% (0.73 0.02 0.02) = 0.139% kept HG3 GLN 49 - HN GLY 40 13.23 +/- 2.48 3.876% * 0.6672% (0.90 0.02 0.02) = 0.060% QB MET 18 - HN GLY 40 11.57 +/- 3.70 6.907% * 0.3621% (0.49 0.02 0.02) = 0.058% QB LYS+ 99 - HN GLY 40 20.74 +/- 7.43 9.719% * 0.2538% (0.34 0.02 0.02) = 0.058% HB VAL 43 - HN GLY 40 8.57 +/- 1.91 15.027% * 0.1303% (0.18 0.02 0.18) = 0.046% HB2 LEU 31 - HN GLY 40 13.04 +/- 0.99 2.662% * 0.4212% (0.57 0.02 0.02) = 0.026% HB ILE 79 - HN GLY 40 12.97 +/- 2.57 3.673% * 0.2538% (0.34 0.02 0.02) = 0.022% HB VAL 97 - HN GLY 40 23.51 +/- 7.67 1.562% * 0.4813% (0.65 0.02 0.02) = 0.018% HB2 GLN 56 - HN GLY 40 21.81 +/- 2.91 0.694% * 0.4512% (0.61 0.02 0.02) = 0.007% HB VAL 114 - HN GLY 40 49.63 +/-16.33 0.490% * 0.3059% (0.41 0.02 0.02) = 0.004% Distance limit 4.80 A violated in 0 structures by 0.22 A, kept. Peak 1300 (4.17, 7.88, 107.45 ppm): 9 chemical-shift based assignments, quality = 0.945, support = 3.38, residual support = 11.2: HA LEU 37 - HN GLY 40 3.12 +/- 0.32 89.153% * 96.5952% (0.95 3.38 11.18) = 99.934% kept HA GLU- 98 - HN GLY 40 22.93 +/- 8.22 5.116% * 0.6035% (1.00 0.02 0.02) = 0.036% HA VAL 84 - HN GLY 40 13.17 +/- 1.03 1.377% * 0.5982% (0.99 0.02 0.02) = 0.010% HA GLU- 89 - HN GLY 40 15.89 +/- 4.41 1.309% * 0.5709% (0.95 0.02 0.02) = 0.009% HB THR 14 - HN GLY 40 15.05 +/- 3.97 1.207% * 0.5916% (0.98 0.02 0.02) = 0.008% HA THR 85 - HN GLY 40 14.74 +/- 1.29 1.002% * 0.1505% (0.25 0.02 0.02) = 0.002% HA LYS+ 118 - HN GLY 40 60.66 +/-17.71 0.118% * 0.5982% (0.99 0.02 0.02) = 0.001% HA ARG+ 115 - HN GLY 40 52.85 +/-17.19 0.272% * 0.1863% (0.31 0.02 0.02) = 0.001% HA1 GLY 72 - HN GLY 40 19.38 +/- 2.17 0.446% * 0.1057% (0.18 0.02 0.02) = 0.001% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 1302 (1.75, 7.88, 107.45 ppm): 11 chemical-shift based assignments, quality = 0.864, support = 5.88, residual support = 11.0: HB2 LEU 37 - HN GLY 40 5.33 +/- 0.29 32.029% * 84.3987% (0.95 6.11 11.18) = 89.352% kept HG LEU 37 - HN GLY 40 5.78 +/- 0.65 25.944% * 10.3683% (0.15 4.60 11.18) = 8.891% kept QG2 THR 10 - HN GLY 40 10.14 +/- 3.42 13.351% * 3.5861% (0.33 0.75 0.02) = 1.583% kept HD2 LYS+ 34 - HN GLY 40 9.24 +/- 1.74 9.621% * 0.2919% (1.00 0.02 0.02) = 0.093% QD1 LEU 71 - HN GLY 40 14.93 +/- 2.75 2.429% * 0.2439% (0.84 0.02 0.02) = 0.020% QB ARG+ 78 - HN GLY 40 15.41 +/- 1.99 1.540% * 0.2618% (0.90 0.02 0.02) = 0.013% HD2 LYS+ 33 - HN GLY 40 10.65 +/- 1.81 6.197% * 0.0578% (0.20 0.02 0.02) = 0.012% QB LYS+ 109 - HN GLY 40 33.03 +/-12.81 1.401% * 0.2532% (0.87 0.02 0.02) = 0.012% HB2 LEU 61 - HN GLY 40 13.14 +/- 3.60 5.652% * 0.0511% (0.18 0.02 0.02) = 0.010% HB3 LEU 71 - HN GLY 40 18.35 +/- 2.16 0.952% * 0.2913% (1.00 0.02 0.02) = 0.009% HB3 LYS+ 58 - HN GLY 40 18.53 +/- 2.14 0.884% * 0.1957% (0.67 0.02 0.02) = 0.006% Distance limit 4.88 A violated in 0 structures by 0.08 A, kept. Peak 1303 (2.21, 7.88, 107.45 ppm): 13 chemical-shift based assignments, quality = 0.988, support = 2.77, residual support = 7.01: HG3 GLU- 36 - HN GLY 40 5.66 +/- 0.84 47.984% * 96.1305% (0.99 2.77 7.03) = 99.669% kept QG GLU- 89 - HN GLY 40 12.80 +/- 3.75 14.719% * 0.3403% (0.49 0.02 0.02) = 0.108% kept HG2 GLN 49 - HN GLY 40 13.56 +/- 2.43 4.692% * 0.4240% (0.61 0.02 0.02) = 0.043% HG2 PRO 23 - HN GLY 40 14.83 +/- 1.35 3.163% * 0.5839% (0.84 0.02 0.02) = 0.040% QG GLU- 98 - HN GLY 40 21.04 +/- 7.17 11.098% * 0.1556% (0.22 0.02 0.02) = 0.037% QG GLU- 94 - HN GLY 40 19.71 +/- 6.66 5.819% * 0.1743% (0.25 0.02 0.02) = 0.022% HB2 MET 26 - HN GLY 40 17.22 +/- 1.81 2.113% * 0.3403% (0.49 0.02 0.02) = 0.016% HG LEU 68 - HN GLY 40 17.29 +/- 1.78 2.045% * 0.3403% (0.49 0.02 0.02) = 0.015% HG3 GLU- 19 - HN GLY 40 17.35 +/- 3.66 2.541% * 0.2624% (0.38 0.02 0.02) = 0.014% HB2 LEU 68 - HN GLY 40 18.15 +/- 1.13 1.720% * 0.2624% (0.38 0.02 0.02) = 0.010% QG GLU- 101 - HN GLY 40 22.82 +/- 7.35 2.111% * 0.1944% (0.28 0.02 0.02) = 0.009% HG3 GLU- 3 - HN GLY 40 22.44 +/- 2.33 1.015% * 0.3958% (0.57 0.02 0.02) = 0.009% HG2 GLU- 3 - HN GLY 40 22.54 +/- 2.27 0.981% * 0.3958% (0.57 0.02 0.02) = 0.008% Distance limit 5.50 A violated in 1 structures by 0.35 A, kept. Peak 1304 (7.83, 7.83, 105.77 ppm): 1 diagonal assignment: HN GLY 53 - HN GLY 53 (0.76) kept Peak 1305 (2.69, 7.83, 105.77 ppm): 4 chemical-shift based assignments, quality = 0.239, support = 1.54, residual support = 1.51: HB3 PHE 51 - HN GLY 53 4.51 +/- 1.09 87.194% * 92.2716% (0.24 1.54 1.51) = 99.751% kept HB2 ASP- 75 - HN GLY 53 10.96 +/- 1.39 10.310% * 1.1967% (0.24 0.02 0.02) = 0.153% kept HB2 ASP- 93 - HN GLY 53 23.20 +/- 5.64 1.609% * 2.6632% (0.53 0.02 0.02) = 0.053% HB2 ASP- 44 - HN GLY 53 24.22 +/- 1.63 0.888% * 3.8685% (0.77 0.02 0.02) = 0.043% Distance limit 3.34 A violated in 8 structures by 1.22 A, kept. Peak 1306 (3.00, 7.83, 105.77 ppm): 6 chemical-shift based assignments, quality = 0.748, support = 2.11, residual support = 4.81: HB2 ASP- 52 - HN GLY 53 3.65 +/- 0.68 64.510% * 97.0273% (0.75 2.11 4.82) = 99.855% kept HE2 LYS+ 58 - HN GLY 53 5.46 +/- 1.74 32.318% * 0.2119% (0.17 0.02 0.02) = 0.109% kept HB2 TYR 100 - HN GLY 53 26.52 +/- 8.44 1.112% * 0.7623% (0.62 0.02 0.02) = 0.014% HD3 ARG+ 47 - HN GLY 53 18.47 +/- 1.34 0.662% * 0.9499% (0.77 0.02 0.02) = 0.010% HE3 LYS+ 32 - HN GLY 53 17.25 +/- 1.75 0.782% * 0.6913% (0.56 0.02 0.02) = 0.009% HB3 PHE 91 - HN GLY 53 21.38 +/- 4.41 0.616% * 0.3573% (0.29 0.02 0.02) = 0.004% Distance limit 3.70 A violated in 0 structures by 0.18 A, kept. Peak 1307 (3.76, 7.83, 105.77 ppm): 2 chemical-shift based assignments, quality = 0.76, support = 2.91, residual support = 15.5: O HA2 GLY 53 - HN GLY 53 2.68 +/- 0.25 99.842% * 99.9382% (0.76 10.0 2.91 15.47) = 100.000% kept HA2 GLY 40 - HN GLY 53 23.96 +/- 1.57 0.158% * 0.0618% (0.47 1.0 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 1308 (1.93, 7.83, 105.77 ppm): 7 chemical-shift based assignments, quality = 0.621, support = 1.85, residual support = 1.82: HB3 GLN 56 - HN GLY 53 4.49 +/- 1.21 64.393% * 79.5719% (0.62 1.98 1.99) = 91.451% kept HB2 LEU 71 - HN GLY 53 9.01 +/- 2.26 26.340% * 17.9947% (0.62 0.45 0.02) = 8.460% kept HB3 GLU- 19 - HN GLY 53 16.28 +/- 2.57 1.877% * 0.9925% (0.77 0.02 0.02) = 0.033% HB2 LYS+ 66 - HN GLY 53 13.15 +/- 2.31 3.870% * 0.4489% (0.35 0.02 0.02) = 0.031% QB GLU- 94 - HN GLY 53 21.67 +/- 6.38 1.864% * 0.5669% (0.44 0.02 0.02) = 0.019% HB3 LYS+ 33 - HN GLY 53 18.72 +/- 1.61 0.969% * 0.2497% (0.19 0.02 0.02) = 0.004% HB2 MET 46 - HN GLY 53 19.82 +/- 1.74 0.687% * 0.1754% (0.14 0.02 0.02) = 0.002% Distance limit 3.68 A violated in 0 structures by 0.43 A, kept. Peak 1309 (4.00, 7.83, 105.77 ppm): 3 chemical-shift based assignments, quality = 0.774, support = 2.91, residual support = 15.5: O HA1 GLY 53 - HN GLY 53 2.62 +/- 0.26 99.779% * 99.8475% (0.77 10.0 2.91 15.47) = 100.000% kept HA VAL 97 - HN GLY 53 26.36 +/- 6.28 0.178% * 0.0998% (0.77 1.0 0.02 0.02) = 0.000% HA VAL 114 - HN GLY 53 52.79 +/-16.38 0.043% * 0.0526% (0.41 1.0 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 1310 (6.83, 7.83, 105.77 ppm): 1 chemical-shift based assignment, quality = 0.471, support = 5.28, residual support = 23.0: QE TYR 77 - HN GLY 53 3.15 +/- 0.84 100.000% *100.0000% (0.47 5.28 23.04) = 100.000% kept Distance limit 4.01 A violated in 0 structures by 0.05 A, kept. Peak 1311 (8.08, 7.83, 105.77 ppm): 8 chemical-shift based assignments, quality = 0.771, support = 4.67, residual support = 25.2: T HN ASP- 54 - HN GLY 53 2.99 +/- 0.57 89.484% * 87.1921% (0.77 10.00 4.71 25.43) = 99.103% kept T HN LEU 71 - HN GLY 53 9.59 +/- 2.02 5.589% * 12.5988% (0.47 10.00 0.48 0.02) = 0.894% kept HN THR 106 - HN GLY 53 34.38 +/-11.33 2.096% * 0.0328% (0.29 1.00 0.02 0.02) = 0.001% HN ASP- 30 - HN GLY 53 16.20 +/- 1.78 0.782% * 0.0758% (0.67 1.00 0.02 0.02) = 0.001% HN LEU 35 - HN GLY 53 15.81 +/- 1.33 0.834% * 0.0298% (0.26 1.00 0.02 0.02) = 0.000% HN PHE 91 - HN GLY 53 21.41 +/- 3.61 0.363% * 0.0359% (0.32 1.00 0.02 0.02) = 0.000% HN THR 2 - HN GLY 53 17.30 +/- 2.32 0.769% * 0.0153% (0.14 1.00 0.02 0.02) = 0.000% HN VAL 114 - HN GLY 53 52.52 +/-15.80 0.083% * 0.0195% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.01 A, kept. Peak 1312 (8.27, 7.83, 105.77 ppm): 5 chemical-shift based assignments, quality = 0.648, support = 4.58, residual support = 17.5: T HN ASP- 55 - HN GLY 53 3.82 +/- 0.62 89.420% * 99.0995% (0.65 10.00 4.58 17.48) = 99.944% kept HN ASP- 70 - HN GLY 53 10.75 +/- 1.93 6.300% * 0.7491% (0.47 1.00 0.21 0.02) = 0.053% HN SER 103 - HN GLY 53 29.63 +/- 9.29 2.610% * 0.0862% (0.56 1.00 0.02 0.02) = 0.003% HN ASP- 90 - HN GLY 53 22.09 +/- 3.03 0.609% * 0.0445% (0.29 1.00 0.02 0.02) = 0.000% HN MET 102 - HN GLY 53 28.82 +/- 8.69 1.061% * 0.0208% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 1313 (6.77, 7.83, 105.77 ppm): 2 chemical-shift based assignments, quality = 0.674, support = 0.02, residual support = 0.02: QE TYR 100 - HN GLY 53 23.22 +/- 8.12 68.412% * 60.9318% (0.73 0.02 0.02) = 77.158% kept QE TYR 107 - HN GLY 53 33.41 +/-10.68 31.588% * 39.0682% (0.47 0.02 0.02) = 22.842% kept Distance limit 4.86 A violated in 20 structures by 17.46 A, eliminated. Peak unassigned. Peak 1314 (4.44, 7.83, 105.77 ppm): 7 chemical-shift based assignments, quality = 0.747, support = 2.25, residual support = 23.0: HA TYR 77 - HN GLY 53 5.99 +/- 1.51 73.984% * 96.9569% (0.75 2.25 23.04) = 99.802% kept HA ASP- 30 - HN GLY 53 17.89 +/- 1.97 5.259% * 0.8851% (0.77 0.02 0.02) = 0.065% HA MET 102 - HN GLY 53 28.78 +/- 9.16 7.632% * 0.4347% (0.38 0.02 0.02) = 0.046% HA TYR 107 - HN GLY 53 37.12 +/-12.30 5.284% * 0.5417% (0.47 0.02 0.02) = 0.040% HA SER 103 - HN GLY 53 30.49 +/- 9.30 5.016% * 0.5056% (0.44 0.02 0.02) = 0.035% HB THR 42 - HN GLY 53 23.53 +/- 1.79 2.192% * 0.2756% (0.24 0.02 0.02) = 0.008% HA SER 113 - HN GLY 53 51.01 +/-15.48 0.632% * 0.4004% (0.35 0.02 0.02) = 0.004% Distance limit 5.10 A violated in 7 structures by 1.07 A, kept. Peak 1315 (6.95, 7.83, 105.77 ppm): 2 chemical-shift based assignments, quality = 0.439, support = 4.89, residual support = 23.0: QD TYR 77 - HN GLY 53 4.19 +/- 0.55 94.502% * 99.7036% (0.44 4.89 23.04) = 99.983% kept QD TYR 22 - HN GLY 53 11.26 +/- 1.11 5.498% * 0.2964% (0.32 0.02 0.02) = 0.017% Distance limit 4.86 A violated in 0 structures by 0.01 A, kept. Peak 1316 (2.85, 7.83, 105.77 ppm): 1 chemical-shift based assignment, quality = 0.348, support = 0.02, residual support = 0.02: HB2 ASP- 83 - HN GLY 53 23.65 +/- 1.12 100.000% *100.0000% (0.35 0.02 0.02) = 100.000% kept Distance limit 5.43 A violated in 20 structures by 18.22 A, eliminated. Peak unassigned. Peak 1317 (1.36, 7.83, 105.77 ppm): 10 chemical-shift based assignments, quality = 0.66, support = 0.02, residual support = 0.02: HB3 LEU 7 - HN GLY 53 9.77 +/- 1.32 24.498% * 16.1918% (0.75 0.02 0.02) = 31.025% kept QG2 THR 10 - HN GLY 53 10.54 +/- 1.53 21.167% * 15.8669% (0.73 0.02 0.02) = 26.269% kept HG LEU 28 - HN GLY 53 12.10 +/- 2.54 16.204% * 14.5536% (0.67 0.02 0.02) = 18.445% kept HB3 LEU 28 - HN GLY 53 13.63 +/- 2.22 10.739% * 7.5220% (0.35 0.02 0.02) = 6.318% kept QG LYS+ 109 - HN GLY 53 36.44 +/-12.49 5.646% * 13.4346% (0.62 0.02 0.02) = 5.933% kept HG3 ARG+ 47 - HN GLY 53 16.95 +/- 1.58 4.971% * 13.4346% (0.62 0.02 0.02) = 5.223% kept HB2 LYS+ 20 - HN GLY 53 14.17 +/- 1.33 8.404% * 7.5220% (0.35 0.02 0.02) = 4.945% kept HB3 LEU 35 - HN GLY 53 14.91 +/- 1.59 7.257% * 2.5887% (0.12 0.02 0.02) = 1.469% kept QG LYS+ 119 - HN GLY 53 59.65 +/-16.97 0.511% * 6.2969% (0.29 0.02 0.02) = 0.252% kept QG LYS+ 120 - HN GLY 53 61.87 +/-17.42 0.602% * 2.5887% (0.12 0.02 0.02) = 0.122% kept Distance limit 5.50 A violated in 17 structures by 2.53 A, eliminated. Peak unassigned. Peak 1319 (7.66, 7.66, 104.90 ppm): 1 diagonal assignment: HN GLY 72 - HN GLY 72 (0.89) kept Peak 1320 (3.48, 7.66, 104.90 ppm): 1 chemical-shift based assignment, quality = 0.889, support = 4.2, residual support = 21.3: O HA2 GLY 72 - HN GLY 72 2.67 +/- 0.22 100.000% *100.0000% (0.89 10.0 4.20 21.35) = 100.000% kept Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 1321 (8.09, 7.66, 104.90 ppm): 7 chemical-shift based assignments, quality = 0.881, support = 9.65, residual support = 65.5: T HN LEU 71 - HN GLY 72 2.41 +/- 0.17 94.403% * 98.8211% (0.88 10.00 9.66 65.49) = 99.982% kept T HN ASP- 54 - HN GLY 72 10.11 +/- 1.85 1.827% * 0.7240% (0.65 10.00 0.02 0.02) = 0.014% T HN GLU- 8 - HN GLY 72 13.03 +/- 0.99 0.659% * 0.2220% (0.20 10.00 0.02 0.02) = 0.002% HN THR 106 - HN GLY 72 33.49 +/-12.09 0.677% * 0.0865% (0.77 1.00 0.02 0.02) = 0.001% HN ASP- 30 - HN GLY 72 10.09 +/- 1.05 1.555% * 0.0374% (0.33 1.00 0.02 0.02) = 0.001% HN THR 2 - HN GLY 72 13.49 +/- 2.54 0.847% * 0.0605% (0.54 1.00 0.02 0.02) = 0.001% HN LYS+ 119 - HN GLY 72 64.35 +/-19.26 0.031% * 0.0485% (0.43 1.00 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 1322 (4.14, 7.66, 104.90 ppm): 10 chemical-shift based assignments, quality = 0.771, support = 4.35, residual support = 21.3: O HA1 GLY 72 - HN GLY 72 2.76 +/- 0.21 97.771% * 99.5917% (0.77 10.0 4.35 21.35) = 99.999% kept HA LYS+ 34 - HN GLY 72 14.73 +/- 1.45 0.760% * 0.0177% (0.14 1.0 0.02 0.02) = 0.000% HA GLU- 98 - HN GLY 72 26.24 +/- 7.53 0.259% * 0.0472% (0.37 1.0 0.02 0.02) = 0.000% HA VAL 84 - HN GLY 72 21.87 +/- 1.74 0.217% * 0.0559% (0.43 1.0 0.02 0.02) = 0.000% HA LEU 37 - HN GLY 72 19.02 +/- 1.51 0.343% * 0.0286% (0.22 1.0 0.02 0.02) = 0.000% HA ARG+ 115 - HN GLY 72 55.12 +/-18.03 0.082% * 0.1125% (0.87 1.0 0.02 0.02) = 0.000% HB THR 14 - HN GLY 72 21.31 +/- 2.46 0.257% * 0.0354% (0.27 1.0 0.02 0.02) = 0.000% HA GLU- 89 - HN GLY 72 23.77 +/- 3.18 0.196% * 0.0286% (0.22 1.0 0.02 0.02) = 0.000% HA LYS+ 118 - HN GLY 72 62.62 +/-19.10 0.066% * 0.0392% (0.30 1.0 0.02 0.02) = 0.000% HA LYS+ 119 - HN GLY 72 65.52 +/-19.53 0.049% * 0.0431% (0.33 1.0 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 1323 (0.88, 7.66, 104.90 ppm): 9 chemical-shift based assignments, quality = 0.3, support = 3.46, residual support = 10.7: QD1 LEU 50 - HN GLY 72 5.02 +/- 1.05 25.119% * 50.1893% (0.43 3.25 7.24) = 49.182% kept QG1 VAL 73 - HN GLY 72 4.15 +/- 0.84 38.781% * 18.9612% (0.14 3.87 17.56) = 28.687% kept QD1 LEU 68 - HN GLY 72 5.01 +/- 0.74 23.580% * 21.1381% (0.16 3.80 10.70) = 19.445% kept QD1 LEU 7 - HN GLY 72 7.45 +/- 0.85 8.277% * 8.1886% (0.65 0.36 0.02) = 2.644% kept QG2 VAL 38 - HN GLY 72 13.40 +/- 1.53 1.213% * 0.5507% (0.77 0.02 0.02) = 0.026% QG1 VAL 97 - HN GLY 72 21.61 +/- 6.30 1.178% * 0.0980% (0.14 0.02 0.02) = 0.005% QD2 LEU 37 - HN GLY 72 15.41 +/- 1.63 0.739% * 0.1413% (0.20 0.02 0.02) = 0.004% QG1 VAL 39 - HN GLY 72 14.22 +/- 1.39 0.995% * 0.0980% (0.14 0.02 0.02) = 0.004% QG1 VAL 114 - HN GLY 72 43.77 +/-14.42 0.119% * 0.6349% (0.89 0.02 0.02) = 0.003% Distance limit 4.33 A violated in 0 structures by 0.01 A, kept. Peak 1324 (4.39, 7.66, 104.90 ppm): 10 chemical-shift based assignments, quality = 0.853, support = 5.05, residual support = 29.8: HA ASP- 70 - HN GLY 72 4.56 +/- 0.69 44.980% * 82.1454% (0.88 5.42 32.28) = 91.779% kept HA LYS+ 58 - HN GLY 72 6.68 +/- 2.28 24.104% * 10.1512% (0.54 1.09 2.03) = 6.078% kept HA1 GLY 59 - HN GLY 72 7.16 +/- 2.23 19.969% * 3.5971% (0.61 0.34 0.02) = 1.784% kept HA VAL 4 - HN GLY 72 10.18 +/- 0.59 3.960% * 3.3588% (0.25 0.79 0.02) = 0.330% kept HA GLN 56 - HN GLY 72 10.96 +/- 1.81 3.380% * 0.2221% (0.65 0.02 0.02) = 0.019% HA ARG+ 110 - HN GLY 72 41.99 +/-15.35 0.950% * 0.2337% (0.68 0.02 0.02) = 0.006% HA TYR 107 - HN GLY 72 36.24 +/-13.03 1.539% * 0.0472% (0.14 0.02 0.02) = 0.002% HB THR 42 - HN GLY 72 20.62 +/- 1.79 0.497% * 0.1148% (0.33 0.02 0.02) = 0.001% HA SER 103 - HN GLY 72 30.25 +/- 9.26 0.450% * 0.0536% (0.16 0.02 0.02) = 0.001% HA SER 113 - HN GLY 72 50.28 +/-16.72 0.171% * 0.0763% (0.22 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 1325 (1.94, 7.66, 104.90 ppm): 7 chemical-shift based assignments, quality = 0.881, support = 8.03, residual support = 65.5: HB2 LEU 71 - HN GLY 72 3.16 +/- 0.43 85.553% * 99.3909% (0.88 8.03 65.49) = 99.984% kept HB3 GLU- 19 - HN GLY 72 17.51 +/- 3.38 2.156% * 0.2000% (0.71 0.02 0.02) = 0.005% HB3 GLN 56 - HN GLY 72 9.90 +/- 2.20 4.712% * 0.0852% (0.30 0.02 0.02) = 0.005% HG3 PRO 23 - HN GLY 72 8.68 +/- 1.32 5.587% * 0.0694% (0.25 0.02 0.02) = 0.005% HB2 MET 46 - HN GLY 72 18.69 +/- 1.60 0.522% * 0.1414% (0.50 0.02 0.02) = 0.001% HB3 GLU- 36 - HN GLY 72 17.47 +/- 1.55 0.652% * 0.0694% (0.25 0.02 0.02) = 0.001% QB GLU- 94 - HN GLY 72 23.03 +/- 6.46 0.819% * 0.0437% (0.16 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 1326 (1.76, 7.66, 104.90 ppm): 11 chemical-shift based assignments, quality = 0.753, support = 7.17, residual support = 58.8: HB3 LEU 71 - HN GLY 72 3.44 +/- 0.54 35.952% * 41.4395% (0.71 7.91 65.49) = 54.034% kept QD1 LEU 71 - HN GLY 72 4.39 +/- 0.59 20.057% * 48.7584% (0.88 7.52 65.49) = 35.467% kept HB3 LYS+ 58 - HN GLY 72 4.39 +/- 2.17 32.333% * 8.8868% (0.54 2.24 2.03) = 10.421% kept HB3 LYS+ 66 - HN GLY 72 7.30 +/- 1.00 4.673% * 0.3335% (0.27 0.17 0.02) = 0.057% HB2 LEU 61 - HN GLY 72 11.36 +/- 2.97 2.550% * 0.0689% (0.47 0.02 0.02) = 0.006% QB ARG+ 78 - HN GLY 72 10.22 +/- 1.17 1.381% * 0.1263% (0.86 0.02 0.02) = 0.006% QB LYS+ 109 - HN GLY 72 35.21 +/-13.52 0.987% * 0.1283% (0.87 0.02 0.02) = 0.005% HD2 LYS+ 34 - HN GLY 72 14.67 +/- 1.65 0.468% * 0.1000% (0.68 0.02 0.02) = 0.002% QG2 THR 10 - HN GLY 72 11.65 +/- 1.33 0.870% * 0.0396% (0.27 0.02 0.02) = 0.001% HB2 LEU 37 - HN GLY 72 17.10 +/- 1.72 0.304% * 0.0741% (0.50 0.02 0.02) = 0.001% HD2 LYS+ 20 - HN GLY 72 15.40 +/- 1.78 0.424% * 0.0447% (0.30 0.02 0.02) = 0.001% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 1327 (4.29, 7.66, 104.90 ppm): 8 chemical-shift based assignments, quality = 0.694, support = 0.02, residual support = 0.02: HB2 SER 27 - HN GLY 72 10.19 +/- 1.57 29.209% * 21.1190% (0.86 0.02 0.02) = 48.081% kept HA LYS+ 109 - HN GLY 72 40.08 +/-15.09 9.228% * 21.4501% (0.87 0.02 0.02) = 15.428% kept HB THR 62 - HN GLY 72 14.07 +/- 1.57 11.872% * 11.5133% (0.47 0.02 0.02) = 10.654% kept HA LEU 35 - HN GLY 72 13.28 +/- 1.46 14.643% * 8.2131% (0.33 0.02 0.02) = 9.374% kept HA ASP- 55 - HN GLY 72 11.64 +/- 1.67 22.088% * 3.8325% (0.16 0.02 0.02) = 6.598% kept HA THR 111 - HN GLY 72 45.04 +/-15.98 3.103% * 18.9823% (0.77 0.02 0.02) = 4.591% kept HA VAL 82 - HN GLY 72 19.49 +/- 1.39 4.226% * 11.5133% (0.47 0.02 0.02) = 3.792% kept HA SER 95 - HN GLY 72 26.03 +/- 7.36 5.631% * 3.3765% (0.14 0.02 0.02) = 1.482% kept Distance limit 4.10 A violated in 19 structures by 4.63 A, eliminated. Peak unassigned. Peak 1328 (1.59, 7.66, 104.90 ppm): 11 chemical-shift based assignments, quality = 0.675, support = 2.3, residual support = 2.59: HB3 LYS+ 58 - HN GLY 72 4.39 +/- 2.17 37.029% * 31.1063% (0.72 2.24 2.03) = 49.145% kept QD LYS+ 58 - HN GLY 72 4.93 +/- 1.88 25.575% * 29.4372% (0.80 1.91 2.03) = 32.122% kept QD LYS+ 69 - HN GLY 72 5.47 +/- 0.35 19.423% * 15.9064% (0.20 4.15 7.14) = 13.182% kept QD LYS+ 66 - HN GLY 72 7.18 +/- 0.87 10.319% * 10.4820% (0.71 0.76 0.02) = 4.615% kept HB3 GLN 49 - HN GLY 72 10.93 +/- 1.48 1.830% * 6.2033% (0.74 0.43 0.02) = 0.484% kept HB2 LEU 57 - HN GLY 72 10.66 +/- 1.93 1.725% * 5.5194% (0.88 0.32 0.02) = 0.406% kept QG2 THR 10 - HN GLY 72 11.65 +/- 1.33 1.675% * 0.2645% (0.68 0.02 0.02) = 0.019% HG3 LYS+ 34 - HN GLY 72 13.68 +/- 2.00 1.336% * 0.2499% (0.65 0.02 0.02) = 0.014% HG2 ARG+ 47 - HN GLY 72 16.72 +/- 1.80 0.554% * 0.3177% (0.82 0.02 0.02) = 0.008% HB3 LEU 37 - HN GLY 72 18.39 +/- 1.77 0.461% * 0.1811% (0.47 0.02 0.02) = 0.004% QB ARG+ 115 - HN GLY 72 48.96 +/-16.20 0.073% * 0.3322% (0.86 0.02 0.02) = 0.001% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 1329 (8.26, 7.66, 104.90 ppm): 6 chemical-shift based assignments, quality = 0.797, support = 7.89, residual support = 32.3: T HN ASP- 70 - HN GLY 72 3.83 +/- 0.21 74.648% * 99.7699% (0.80 10.00 7.89 32.28) = 99.987% kept HN ASP- 52 - HN GLY 72 7.00 +/- 1.48 19.225% * 0.0343% (0.27 1.00 0.02 0.02) = 0.009% HN ASP- 55 - HN GLY 72 10.65 +/- 1.71 4.530% * 0.0585% (0.47 1.00 0.02 0.02) = 0.004% HN ASP- 90 - HN GLY 72 23.95 +/- 2.91 0.369% * 0.0764% (0.61 1.00 0.02 0.02) = 0.000% HN SER 103 - HN GLY 72 29.41 +/- 9.03 0.596% * 0.0457% (0.37 1.00 0.02 0.02) = 0.000% HN THR 111 - HN GLY 72 43.62 +/-15.65 0.632% * 0.0151% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 1330 (7.52, 7.66, 104.90 ppm): 1 chemical-shift based assignment, quality = 0.503, support = 0.02, residual support = 0.02: HD21 ASN 29 - HN GLY 72 11.28 +/- 1.13 100.000% *100.0000% (0.50 0.02 0.02) = 100.000% kept Distance limit 4.33 A violated in 20 structures by 6.95 A, eliminated. Peak unassigned. Peak 1331 (6.48, 7.66, 104.90 ppm): 1 chemical-shift based assignment, quality = 0.198, support = 0.02, residual support = 0.02: QE TYR 22 - HN GLY 72 10.64 +/- 1.26 100.000% *100.0000% (0.20 0.02 0.02) = 100.000% kept Distance limit 5.36 A violated in 20 structures by 5.28 A, eliminated. Peak unassigned. Peak 1332 (1.10, 7.66, 104.90 ppm): 9 chemical-shift based assignments, quality = 0.193, support = 2.99, residual support = 10.1: HB3 LEU 68 - HN GLY 72 4.43 +/- 0.80 60.022% * 66.5020% (0.16 3.16 10.70) = 93.967% kept HG3 LYS+ 32 - HN GLY 72 11.05 +/- 1.80 8.988% * 25.4322% (0.84 0.22 0.02) = 5.381% kept QG2 THR 2 - HN GLY 72 9.29 +/- 2.36 14.009% * 0.6672% (0.25 0.02 0.02) = 0.220% kept HG3 LYS+ 20 - HN GLY 72 14.76 +/- 1.99 2.526% * 2.3157% (0.86 0.02 0.02) = 0.138% kept QG2 THR 11 - HN GLY 72 16.67 +/- 1.33 1.599% * 2.3942% (0.89 0.02 0.02) = 0.090% QG2 THR 10 - HN GLY 72 11.65 +/- 1.33 5.318% * 0.6836% (0.25 0.02 0.02) = 0.086% HB3 LYS+ 20 - HN GLY 72 14.25 +/- 1.61 2.720% * 0.9865% (0.37 0.02 0.02) = 0.063% HG3 ARG+ 78 - HN GLY 72 12.52 +/- 1.29 3.128% * 0.4202% (0.16 0.02 0.02) = 0.031% QG2 THR 14 - HN GLY 72 17.76 +/- 2.29 1.691% * 0.5983% (0.22 0.02 0.02) = 0.024% Distance limit 5.50 A violated in 0 structures by 0.04 A, kept. Peak 1333 (0.68, 7.66, 104.90 ppm): 8 chemical-shift based assignments, quality = 0.22, support = 3.48, residual support = 14.5: QG2 VAL 73 - HN GLY 72 5.12 +/- 0.71 43.054% * 57.7891% (0.22 3.97 17.56) = 81.995% kept QD1 LEU 31 - HN GLY 72 6.93 +/- 0.81 19.964% * 21.5838% (0.22 1.48 0.68) = 14.201% kept QG2 VAL 4 - HN GLY 72 11.01 +/- 0.66 4.727% * 8.5980% (0.20 0.66 0.02) = 1.340% kept QD1 LEU 57 - HN GLY 72 9.46 +/- 1.79 8.748% * 4.2075% (0.20 0.32 0.02) = 1.213% kept QG1 VAL 4 - HN GLY 72 10.71 +/- 0.61 4.946% * 6.6258% (0.16 0.65 0.02) = 1.080% kept QD1 ILE 79 - HN GLY 72 8.65 +/- 2.00 13.356% * 0.2600% (0.20 0.02 0.02) = 0.114% kept QG1 VAL 82 - HN GLY 72 16.58 +/- 1.53 1.415% * 0.7556% (0.58 0.02 0.02) = 0.035% QD1 ILE 48 - HN GLY 72 12.22 +/- 1.21 3.790% * 0.1802% (0.14 0.02 0.02) = 0.023% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1334 (1.44, 6.90, 104.17 ppm): 9 chemical-shift based assignments, quality = 0.184, support = 8.38, residual support = 85.1: HG2 LYS+ 58 - HN GLY 59 3.65 +/- 0.50 65.027% * 83.3593% (0.18 8.51 86.43) = 98.445% kept QG2 THR 10 - HN GLY 59 8.79 +/- 1.12 5.786% * 10.5209% (0.30 0.65 0.02) = 1.106% kept HG12 ILE 79 - HN GLY 59 8.58 +/- 1.72 7.932% * 1.1013% (0.05 0.39 0.02) = 0.159% kept HG13 ILE 9 - HN GLY 59 13.64 +/- 2.41 2.717% * 3.0718% (0.28 0.21 0.02) = 0.152% kept HG2 ARG+ 78 - HN GLY 59 10.10 +/- 1.53 4.319% * 1.3602% (0.25 0.10 0.02) = 0.107% kept HG2 LYS+ 66 - HN GLY 59 11.56 +/- 2.85 3.695% * 0.1573% (0.15 0.02 0.02) = 0.011% HG3 LYS+ 66 - HN GLY 59 10.88 +/- 2.31 3.855% * 0.1449% (0.13 0.02 0.02) = 0.010% QB ALA 13 - HN GLY 59 15.33 +/- 2.14 1.649% * 0.2346% (0.22 0.02 0.02) = 0.007% QB ALA 65 - HN GLY 59 9.75 +/- 2.05 5.020% * 0.0499% (0.05 0.02 0.02) = 0.005% Distance limit 3.90 A violated in 0 structures by 0.08 A, kept. Peak 1335 (4.40, 6.90, 104.17 ppm): 10 chemical-shift based assignments, quality = 0.228, support = 5.87, residual support = 37.6: O HA1 GLY 59 - HN GLY 59 2.71 +/- 0.18 63.496% * 61.0701% (0.25 10.0 4.79 25.56) = 79.787% kept O HA LYS+ 58 - HN GLY 59 3.52 +/- 0.06 29.441% * 32.7794% (0.13 10.0 10.32 86.43) = 19.857% kept HA GLN 56 - HN GLY 59 7.64 +/- 0.25 2.887% * 5.9215% (0.26 1.0 1.87 0.02) = 0.352% kept HA ASP- 70 - HN GLY 59 10.06 +/- 2.66 2.636% * 0.0675% (0.28 1.0 0.02 0.02) = 0.004% HB THR 42 - HN GLY 59 17.32 +/- 1.91 0.312% * 0.0385% (0.16 1.0 0.02 0.02) = 0.000% HA ARG+ 110 - HN GLY 59 40.62 +/-13.33 0.229% * 0.0443% (0.18 1.0 0.02 0.02) = 0.000% HA VAL 4 - HN GLY 59 14.17 +/- 1.44 0.476% * 0.0128% (0.05 1.0 0.02 0.02) = 0.000% HA TYR 107 - HN GLY 59 34.64 +/-10.76 0.329% * 0.0182% (0.08 1.0 0.02 0.02) = 0.000% HA SER 103 - HN GLY 59 27.94 +/- 6.80 0.146% * 0.0203% (0.08 1.0 0.02 0.02) = 0.000% HA SER 113 - HN GLY 59 48.94 +/-14.83 0.049% * 0.0274% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 1336 (1.85, 6.90, 104.17 ppm): 12 chemical-shift based assignments, quality = 0.207, support = 7.89, residual support = 71.0: HB2 LYS+ 58 - HN GLY 59 4.23 +/- 0.35 18.184% * 62.2704% (0.27 9.47 86.43) = 58.175% kept HB3 LYS+ 58 - HN GLY 59 3.38 +/- 0.47 35.136% * 9.9434% (0.05 8.78 86.43) = 17.949% kept QB GLU- 60 - HN GLY 59 4.72 +/- 0.51 15.417% * 18.9985% (0.19 4.01 27.52) = 15.048% kept HB2 LEU 50 - HN GLY 59 4.75 +/- 1.23 21.043% * 8.1144% (0.15 2.27 11.72) = 8.772% kept QB LYS+ 32 - HN GLY 59 7.98 +/- 2.10 4.629% * 0.1437% (0.29 0.02 0.02) = 0.034% HG2 LYS+ 32 - HN GLY 59 9.84 +/- 2.08 2.335% * 0.0550% (0.11 0.02 0.02) = 0.007% HB2 LYS+ 69 - HN GLY 59 11.73 +/- 1.89 1.010% * 0.0889% (0.18 0.02 0.02) = 0.005% HG3 PRO 17 - HN GLY 59 16.11 +/- 3.17 0.503% * 0.1453% (0.30 0.02 0.02) = 0.004% HB VAL 82 - HN GLY 59 14.36 +/- 1.22 0.459% * 0.1437% (0.29 0.02 0.02) = 0.003% HB VAL 39 - HN GLY 59 14.76 +/- 1.67 0.531% * 0.0290% (0.06 0.02 0.02) = 0.001% QB GLU- 89 - HN GLY 59 15.93 +/- 4.07 0.510% * 0.0226% (0.05 0.02 0.02) = 0.001% QB GLU- 98 - HN GLY 59 20.52 +/- 5.53 0.241% * 0.0452% (0.09 0.02 0.02) = 0.001% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 1337 (0.95, 6.90, 104.17 ppm): 4 chemical-shift based assignments, quality = 0.301, support = 9.26, residual support = 121.4: HG LEU 57 - HN GLY 59 3.32 +/- 0.40 85.259% * 99.6583% (0.30 9.26 121.43) = 99.985% kept QD1 LEU 37 - HN GLY 59 13.37 +/- 3.72 8.444% * 0.0734% (0.10 0.02 0.02) = 0.007% HG3 ARG+ 74 - HN GLY 59 12.22 +/- 1.40 2.181% * 0.2147% (0.30 0.02 0.02) = 0.006% QG2 VAL 43 - HN GLY 59 10.14 +/- 1.40 4.116% * 0.0536% (0.08 0.02 0.02) = 0.003% Distance limit 3.75 A violated in 0 structures by 0.01 A, kept. Peak 1338 (9.48, 6.90, 104.17 ppm): 2 chemical-shift based assignments, quality = 0.295, support = 10.9, residual support = 86.4: T HN LYS+ 58 - HN GLY 59 2.10 +/- 0.18 99.440% * 99.9504% (0.29 10.00 10.95 86.43) = 100.000% kept HN THR 10 - HN GLY 59 12.44 +/- 1.36 0.560% * 0.0496% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 1339 (0.74, 6.90, 104.17 ppm): 3 chemical-shift based assignments, quality = 0.236, support = 0.384, residual support = 0.289: QD1 LEU 61 - HN GLY 59 6.96 +/- 1.70 35.327% * 89.2302% (0.23 0.42 0.32) = 90.049% kept QG2 ILE 48 - HN GLY 59 7.33 +/- 1.43 33.024% * 5.4567% (0.30 0.02 0.02) = 5.148% kept QD2 LEU 35 - HN GLY 59 7.56 +/- 2.16 31.649% * 5.3131% (0.29 0.02 0.02) = 4.804% kept Distance limit 4.34 A violated in 6 structures by 1.07 A, kept. Not enough support, support cutoff is 0.39 Peak unassigned. Peak 1340 (3.42, 6.90, 104.17 ppm): 1 chemical-shift based assignment, quality = 0.17, support = 6.56, residual support = 121.4: HA LEU 57 - HN GLY 59 3.57 +/- 0.24 100.000% *100.0000% (0.17 6.56 121.43) = 100.000% kept Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 1341 (0.14, 6.90, 104.17 ppm): 1 chemical-shift based assignment, quality = 0.261, support = 10.6, residual support = 121.4: QD2 LEU 57 - HN GLY 59 2.06 +/- 0.43 100.000% *100.0000% (0.26 10.56 121.43) = 100.000% kept Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 1342 (3.68, 6.90, 104.17 ppm): 2 chemical-shift based assignments, quality = 0.295, support = 5.34, residual support = 25.6: O HA2 GLY 59 - HN GLY 59 2.71 +/- 0.27 99.211% * 99.9116% (0.29 10.0 5.34 25.56) = 99.999% kept HA VAL 43 - HN GLY 59 13.81 +/- 1.44 0.789% * 0.0884% (0.26 1.0 0.02 0.02) = 0.001% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 1343 (6.89, 6.90, 104.17 ppm): 1 diagonal assignment: HN GLY 59 - HN GLY 59 (0.29) kept Peak 1345 (1.59, 6.90, 104.17 ppm): 11 chemical-shift based assignments, quality = 0.259, support = 8.35, residual support = 87.5: HB3 LYS+ 58 - HN GLY 59 3.38 +/- 0.47 40.103% * 27.7602% (0.24 8.78 86.43) = 48.621% kept QD LYS+ 58 - HN GLY 59 4.89 +/- 0.96 18.857% * 31.5849% (0.26 9.36 86.43) = 26.012% kept HB2 LEU 57 - HN GLY 59 4.95 +/- 0.43 14.488% * 29.9141% (0.29 7.85 121.43) = 18.928% kept HB3 GLN 49 - HN GLY 59 5.08 +/- 1.18 16.725% * 8.4789% (0.26 2.51 0.16) = 6.194% kept QG2 THR 10 - HN GLY 59 8.79 +/- 1.12 2.710% * 1.9407% (0.23 0.65 0.02) = 0.230% kept QD LYS+ 66 - HN GLY 59 10.86 +/- 1.63 1.515% * 0.0650% (0.25 0.02 0.02) = 0.004% HG2 ARG+ 47 - HN GLY 59 11.26 +/- 1.81 1.336% * 0.0698% (0.27 0.02 0.02) = 0.004% HG3 LYS+ 34 - HN GLY 59 13.09 +/- 3.47 1.744% * 0.0534% (0.21 0.02 0.02) = 0.004% HB3 LEU 37 - HN GLY 59 15.79 +/- 3.55 0.857% * 0.0440% (0.17 0.02 0.02) = 0.002% QD LYS+ 69 - HN GLY 59 10.74 +/- 1.88 1.610% * 0.0154% (0.06 0.02 0.02) = 0.001% QB ARG+ 115 - HN GLY 59 47.78 +/-14.51 0.056% * 0.0736% (0.28 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 1346 (1.14, 6.90, 104.17 ppm): 9 chemical-shift based assignments, quality = 0.133, support = 0.544, residual support = 0.02: QG2 THR 10 - HN GLY 59 8.79 +/- 1.12 22.882% * 71.4307% (0.11 0.65 0.02) = 83.031% kept HB3 LEU 68 - HN GLY 59 8.69 +/- 1.28 23.962% * 5.5680% (0.28 0.02 0.02) = 6.778% kept HG3 ARG+ 78 - HN GLY 59 10.26 +/- 1.40 14.885% * 5.5680% (0.28 0.02 0.02) = 4.210% kept QG2 THR 14 - HN GLY 59 14.41 +/- 2.34 7.599% * 5.0382% (0.25 0.02 0.02) = 1.945% kept QG2 THR 2 - HN GLY 59 13.75 +/- 1.75 6.101% * 4.8299% (0.24 0.02 0.02) = 1.497% kept HB3 LYS+ 20 - HN GLY 59 13.18 +/- 1.56 7.402% * 3.9020% (0.19 0.02 0.02) = 1.467% kept HG2 ARG+ 74 - HN GLY 59 12.40 +/- 1.35 8.389% * 1.5040% (0.08 0.02 0.02) = 0.641% kept HG3 LYS+ 20 - HN GLY 59 13.77 +/- 1.56 6.281% * 0.8163% (0.04 0.02 0.02) = 0.260% kept QG2 THR 111 - HN GLY 59 35.79 +/-11.69 2.500% * 1.3429% (0.07 0.02 0.02) = 0.171% kept Distance limit 5.17 A violated in 15 structures by 1.91 A, eliminated. Peak unassigned. Peak 1347 (1.32, 6.90, 104.17 ppm): 10 chemical-shift based assignments, quality = 0.284, support = 8.53, residual support = 85.3: HG3 LYS+ 58 - HN GLY 59 4.41 +/- 0.31 54.278% * 91.5164% (0.28 8.63 86.43) = 98.737% kept QG2 THR 10 - HN GLY 59 8.79 +/- 1.12 8.198% * 6.3100% (0.26 0.65 0.02) = 1.028% kept HG12 ILE 48 - HN GLY 59 9.94 +/- 1.44 6.451% * 1.3075% (0.10 0.34 0.02) = 0.168% kept HB3 LEU 35 - HN GLY 59 9.61 +/- 2.00 11.355% * 0.1450% (0.19 0.02 0.02) = 0.033% HB3 LEU 28 - HN GLY 59 8.22 +/- 1.94 11.967% * 0.0623% (0.08 0.02 0.02) = 0.015% HG2 LYS+ 20 - HN GLY 59 13.22 +/- 1.48 2.424% * 0.2196% (0.29 0.02 0.02) = 0.011% HB3 LYS+ 21 - HN GLY 59 16.07 +/- 1.03 1.203% * 0.1627% (0.22 0.02 0.02) = 0.004% HB2 LYS+ 20 - HN GLY 59 12.86 +/- 1.79 2.806% * 0.0623% (0.08 0.02 0.02) = 0.003% QG LYS+ 92 - HN GLY 59 18.94 +/- 4.66 1.216% * 0.0692% (0.09 0.02 0.02) = 0.002% QG LYS+ 120 - HN GLY 59 60.91 +/-16.14 0.103% * 0.1450% (0.19 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 1348 (5.16, 6.90, 104.17 ppm): 2 chemical-shift based assignments, quality = 0.17, support = 3.77, residual support = 3.76: HA PHE 51 - HN GLY 59 4.22 +/- 0.42 95.093% * 99.0731% (0.17 3.77 3.77) = 99.952% kept HA LEU 7 - HN GLY 59 12.10 +/- 1.43 4.907% * 0.9269% (0.30 0.02 0.02) = 0.048% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 1349 (2.95, 8.38, 127.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1350 (1.28, 8.38, 127.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1351 (5.22, 8.38, 127.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1352 (9.78, 8.38, 127.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1353 (1.79, 8.38, 127.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1354 (6.71, 8.38, 127.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1355 (6.96, 8.38, 127.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1356 (2.72, 8.38, 127.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1357 (0.83, 8.38, 127.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1358 (8.80, 8.38, 127.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1359 (8.34, 8.38, 127.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1360 (3.34, 8.38, 127.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1361 (1.07, 8.38, 127.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1362 (4.85, 8.38, 127.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1363 (5.13, 8.38, 127.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1364 (9.48, 9.49, 128.40 ppm): 1 diagonal assignment: HN LYS+ 58 - HN LYS+ 58 (0.97) kept Peak 1365 (3.42, 9.49, 128.40 ppm): 1 chemical-shift based assignment, quality = 0.671, support = 9.78, residual support = 170.6: O HA LEU 57 - HN LYS+ 58 2.19 +/- 0.01 100.000% *100.0000% (0.67 10.0 9.78 170.62) = 100.000% kept Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 1366 (1.43, 9.49, 128.40 ppm): 8 chemical-shift based assignments, quality = 0.901, support = 9.74, residual support = 239.9: HG2 LYS+ 58 - HN LYS+ 58 1.98 +/- 0.30 93.548% * 98.8742% (0.90 9.74 239.88) = 99.989% kept QG2 THR 10 - HN LYS+ 58 8.77 +/- 1.07 1.355% * 0.2198% (0.98 0.02 0.02) = 0.003% HG2 ARG+ 78 - HN LYS+ 58 8.96 +/- 1.43 1.632% * 0.1070% (0.48 0.02 0.02) = 0.002% HG2 LYS+ 66 - HN LYS+ 58 12.03 +/- 2.78 0.669% * 0.1837% (0.82 0.02 0.02) = 0.001% HG3 LYS+ 66 - HN LYS+ 58 11.38 +/- 2.24 0.678% * 0.1761% (0.78 0.02 0.02) = 0.001% HG13 ILE 9 - HN LYS+ 58 13.57 +/- 2.50 0.877% * 0.1334% (0.59 0.02 0.02) = 0.001% QB ALA 13 - HN LYS+ 58 15.45 +/- 2.21 0.377% * 0.2155% (0.96 0.02 0.02) = 0.001% QB ALA 65 - HN LYS+ 58 10.74 +/- 2.09 0.864% * 0.0904% (0.40 0.02 0.02) = 0.001% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 1367 (5.13, 9.49, 128.40 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 8.09, residual support = 44.0: HA PHE 51 - HN LYS+ 58 2.45 +/- 0.41 97.704% * 99.6356% (0.92 8.09 44.01) = 99.997% kept HA LEU 7 - HN LYS+ 58 11.38 +/- 1.45 1.288% * 0.1071% (0.40 0.02 0.02) = 0.001% HA THR 11 - HN LYS+ 58 15.04 +/- 0.85 0.540% * 0.1685% (0.63 0.02 0.02) = 0.001% HA MET 46 - HN LYS+ 58 15.49 +/- 0.93 0.468% * 0.0888% (0.33 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 1368 (6.89, 9.49, 128.40 ppm): 3 chemical-shift based assignments, quality = 0.966, support = 10.9, residual support = 86.3: T HN GLY 59 - HN LYS+ 58 2.10 +/- 0.18 93.761% * 96.7718% (0.97 10.00 10.95 86.43) = 99.789% kept HE22 GLN 56 - HN LYS+ 58 7.83 +/- 1.42 5.991% * 3.1949% (0.13 1.00 4.84 0.94) = 0.211% kept HD22 ASN 88 - HN LYS+ 58 18.01 +/- 2.95 0.248% * 0.0333% (0.33 1.00 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 1369 (1.86, 9.49, 128.40 ppm): 12 chemical-shift based assignments, quality = 0.761, support = 9.81, residual support = 230.8: O HB2 LYS+ 58 - HN LYS+ 58 3.53 +/- 0.25 28.623% * 76.3442% (0.92 10.0 10.39 239.88) = 77.168% kept O HB3 LYS+ 58 - HN LYS+ 58 3.00 +/- 0.34 44.727% * 12.0108% (0.15 10.0 8.92 239.88) = 18.971% kept HB2 LEU 50 - HN LYS+ 58 5.20 +/- 0.92 13.226% * 4.7175% (0.40 1.0 2.84 9.25) = 2.203% kept QB GLU- 60 - HN LYS+ 58 5.94 +/- 0.85 7.116% * 6.5503% (0.71 1.0 2.24 1.24) = 1.646% kept QB LYS+ 32 - HN LYS+ 58 9.48 +/- 1.95 2.098% * 0.0763% (0.92 1.0 0.02 0.02) = 0.006% HG3 PRO 17 - HN LYS+ 58 15.24 +/- 3.25 0.672% * 0.0779% (0.94 1.0 0.02 0.02) = 0.002% HB2 LYS+ 69 - HN LYS+ 58 11.72 +/- 1.87 0.912% * 0.0554% (0.67 1.0 0.02 0.02) = 0.002% HG2 LYS+ 32 - HN LYS+ 58 11.46 +/- 1.91 1.114% * 0.0249% (0.30 1.0 0.02 0.02) = 0.001% HB VAL 82 - HN LYS+ 58 14.87 +/- 1.00 0.361% * 0.0763% (0.92 1.0 0.02 0.02) = 0.001% QB GLU- 98 - HN LYS+ 58 20.74 +/- 5.54 0.328% * 0.0303% (0.37 1.0 0.02 0.02) = 0.000% QB GLU- 89 - HN LYS+ 58 16.13 +/- 4.03 0.521% * 0.0160% (0.19 1.0 0.02 0.02) = 0.000% HB VAL 39 - HN LYS+ 58 15.95 +/- 1.26 0.302% * 0.0201% (0.24 1.0 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 1370 (0.14, 9.49, 128.40 ppm): 1 chemical-shift based assignment, quality = 0.746, support = 11.5, residual support = 170.6: QD2 LEU 57 - HN LYS+ 58 2.49 +/- 0.49 100.000% *100.0000% (0.75 11.53 170.62) = 100.000% kept Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 1371 (1.60, 9.49, 128.40 ppm): 11 chemical-shift based assignments, quality = 0.779, support = 8.88, residual support = 230.6: O HB3 LYS+ 58 - HN LYS+ 58 3.00 +/- 0.34 43.077% * 57.8462% (0.84 10.0 8.92 239.88) = 76.744% kept QD LYS+ 58 - HN LYS+ 58 3.61 +/- 0.75 28.559% * 14.7837% (0.48 1.0 9.04 239.88) = 13.003% kept HB2 LEU 57 - HN LYS+ 58 4.38 +/- 0.14 13.386% * 21.7132% (0.67 1.0 9.40 170.62) = 8.952% kept HB3 GLN 49 - HN LYS+ 58 5.72 +/- 0.98 7.826% * 5.3663% (0.97 1.0 1.61 0.02) = 1.293% kept QG2 THR 10 - HN LYS+ 58 8.77 +/- 1.07 1.860% * 0.0497% (0.72 1.0 0.02 0.02) = 0.003% QD LYS+ 66 - HN LYS+ 58 11.50 +/- 1.57 0.909% * 0.0671% (0.97 1.0 0.02 0.02) = 0.002% HB VAL 73 - HN LYS+ 58 8.14 +/- 1.22 2.489% * 0.0150% (0.22 1.0 0.02 0.02) = 0.001% HG2 ARG+ 47 - HN LYS+ 58 12.24 +/- 1.56 0.716% * 0.0354% (0.51 1.0 0.02 0.02) = 0.001% HB3 LEU 37 - HN LYS+ 58 17.07 +/- 3.36 0.402% * 0.0621% (0.90 1.0 0.02 0.02) = 0.001% HG3 LYS+ 34 - HN LYS+ 58 14.06 +/- 3.13 0.747% * 0.0207% (0.30 1.0 0.02 0.02) = 0.000% QB ARG+ 115 - HN LYS+ 58 48.14 +/-14.61 0.030% * 0.0408% (0.59 1.0 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 1372 (4.38, 9.49, 128.40 ppm): 8 chemical-shift based assignments, quality = 0.849, support = 11.7, residual support = 230.7: O HA LYS+ 58 - HN LYS+ 58 2.92 +/- 0.02 67.626% * 78.3972% (0.88 10.0 11.95 239.88) = 94.670% kept HA1 GLY 59 - HN LYS+ 58 4.63 +/- 0.25 17.473% * 13.3328% (0.37 1.0 8.13 86.43) = 4.160% kept HA GLN 56 - HN LYS+ 58 5.88 +/- 0.15 8.283% * 7.7090% (0.40 1.0 4.29 0.94) = 1.140% kept HA ASP- 70 - HN LYS+ 58 9.79 +/- 2.66 4.006% * 0.3950% (0.90 1.0 0.10 0.02) = 0.028% HA VAL 4 - HN LYS+ 58 14.19 +/- 1.18 0.620% * 0.0495% (0.55 1.0 0.02 0.02) = 0.001% HB2 SER 67 - HN LYS+ 58 11.03 +/- 1.79 1.495% * 0.0173% (0.19 1.0 0.02 0.02) = 0.000% HA ARG+ 110 - HN LYS+ 58 41.10 +/-13.42 0.212% * 0.0857% (0.96 1.0 0.02 0.02) = 0.000% HB THR 42 - HN LYS+ 58 18.85 +/- 1.72 0.284% * 0.0135% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 1373 (0.94, 9.49, 128.40 ppm): 6 chemical-shift based assignments, quality = 0.709, support = 11.2, residual support = 170.5: HG LEU 57 - HN LYS+ 58 3.67 +/- 0.36 65.771% * 99.3905% (0.71 11.19 170.62) = 99.947% kept QG1 VAL 73 - HN LYS+ 58 6.32 +/- 1.64 22.957% * 0.0755% (0.30 0.02 0.02) = 0.027% QD1 LEU 37 - HN LYS+ 58 14.32 +/- 3.61 4.616% * 0.1959% (0.78 0.02 0.02) = 0.014% HG3 ARG+ 74 - HN LYS+ 58 10.91 +/- 1.37 3.211% * 0.1870% (0.75 0.02 0.02) = 0.009% QG1 VAL 39 - HN LYS+ 58 12.29 +/- 1.07 2.123% * 0.0755% (0.30 0.02 0.02) = 0.002% QG1 VAL 97 - HN LYS+ 58 18.83 +/- 5.92 1.322% * 0.0755% (0.30 0.02 0.02) = 0.002% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 1375 (0.71, 9.49, 128.40 ppm): 8 chemical-shift based assignments, quality = 0.92, support = 9.46, residual support = 170.0: QD1 LEU 57 - HN LYS+ 58 4.58 +/- 0.60 43.095% * 98.0828% (0.92 9.49 170.62) = 99.620% kept QG2 ILE 48 - HN LYS+ 58 8.43 +/- 1.11 9.369% * 0.9245% (0.17 0.48 0.02) = 0.204% kept QD1 ILE 79 - HN LYS+ 58 7.54 +/- 1.52 15.113% * 0.2067% (0.92 0.02 0.02) = 0.074% QG2 VAL 73 - HN LYS+ 58 7.43 +/- 1.16 13.645% * 0.2017% (0.90 0.02 0.02) = 0.065% QD2 LEU 35 - HN LYS+ 58 8.41 +/- 1.84 13.206% * 0.0486% (0.22 0.02 0.02) = 0.015% QG1 VAL 4 - HN LYS+ 58 13.90 +/- 1.11 1.692% * 0.2141% (0.96 0.02 0.02) = 0.009% QG2 VAL 4 - HN LYS+ 58 14.06 +/- 1.13 1.649% * 0.2067% (0.92 0.02 0.02) = 0.008% QG1 VAL 82 - HN LYS+ 58 12.61 +/- 0.94 2.232% * 0.1149% (0.51 0.02 0.02) = 0.006% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 1376 (8.26, 9.49, 128.40 ppm): 6 chemical-shift based assignments, quality = 0.513, support = 8.49, residual support = 44.8: T HN ASP- 52 - HN LYS+ 58 3.82 +/- 0.46 78.090% * 99.4887% (0.51 10.00 8.49 44.86) = 99.970% kept HN ASP- 70 - HN LYS+ 58 9.72 +/- 2.09 7.353% * 0.1887% (0.97 1.00 0.02 0.02) = 0.018% HN ASP- 55 - HN LYS+ 58 7.39 +/- 0.38 12.059% * 0.0584% (0.30 1.00 0.02 0.02) = 0.009% HN ASP- 90 - HN LYS+ 58 19.08 +/- 3.29 1.000% * 0.1696% (0.88 1.00 0.02 0.02) = 0.002% HN SER 103 - HN LYS+ 58 27.35 +/- 7.11 0.889% * 0.0421% (0.22 1.00 0.02 0.02) = 0.000% HN THR 111 - HN LYS+ 58 42.72 +/-13.84 0.610% * 0.0526% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1377 (3.66, 9.49, 128.40 ppm): 1 chemical-shift based assignment, quality = 0.171, support = 7.0, residual support = 86.4: HA2 GLY 59 - HN LYS+ 58 4.61 +/- 0.20 100.000% *100.0000% (0.17 7.00 86.43) = 100.000% kept Distance limit 5.49 A violated in 0 structures by 0.00 A, kept. Peak 1378 (6.71, 9.49, 128.40 ppm): 2 chemical-shift based assignments, quality = 0.67, support = 7.76, residual support = 44.0: QD PHE 51 - HN LYS+ 58 4.06 +/- 0.40 92.009% * 99.6465% (0.67 7.76 44.01) = 99.969% kept QD TYR 5 - HN LYS+ 58 9.62 +/- 0.88 7.991% * 0.3535% (0.92 0.02 0.02) = 0.031% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 1379 (4.58, 8.10, 126.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1380 (8.15, 8.10, 126.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1381 (2.02, 9.13, 124.51 ppm): 28 chemical-shift based assignments, quality = 0.747, support = 4.46, residual support = 57.0: O HB ILE 9 - HN ILE 9 2.97 +/- 0.71 23.688% * 76.2462% (0.76 10.0 4.74 62.40) = 84.445% kept QB MET 18 - HN ILE 9 3.31 +/- 1.38 21.377% * 11.2162% (0.68 1.0 3.27 31.92) = 11.210% kept HB ILE 79 - HN ILE 9 5.05 +/- 1.51 10.980% * 5.8938% (0.83 1.0 1.41 16.89) = 3.026% kept HG3 GLN 49 - HN ILE 48 4.53 +/- 1.14 11.571% * 0.7546% (0.02 1.0 6.87 39.80) = 0.408% kept HB2 GLU- 19 - HN ILE 9 7.24 +/- 1.39 2.201% * 3.5470% (0.48 1.0 1.46 0.02) = 0.365% kept HG3 MET 46 - HN ILE 48 6.28 +/- 1.52 6.856% * 0.9645% (0.07 1.0 2.58 11.14) = 0.309% kept HG3 GLU- 60 - HN ILE 48 6.90 +/- 3.13 7.342% * 0.6502% (0.08 1.0 1.64 10.67) = 0.223% kept HB3 LYS+ 34 - HN ILE 9 11.49 +/- 1.84 0.708% * 0.0895% (0.89 1.0 0.02 0.02) = 0.003% HG3 MET 46 - HN ILE 9 11.60 +/- 1.27 0.490% * 0.0944% (0.94 1.0 0.02 0.02) = 0.002% HB ILE 9 - HN ILE 48 11.17 +/- 2.75 5.306% * 0.0060% (0.06 1.0 0.02 0.02) = 0.001% QB MET 18 - HN ILE 48 10.67 +/- 2.42 4.495% * 0.0054% (0.05 1.0 0.02 0.02) = 0.001% HG3 GLU- 60 - HN ILE 9 16.44 +/- 2.42 0.217% * 0.0998% (1.00 1.0 0.02 0.02) = 0.001% HG3 GLN 49 - HN ILE 9 11.76 +/- 1.43 0.519% * 0.0277% (0.28 1.0 0.02 0.02) = 0.001% QB LYS+ 99 - HN ILE 9 20.90 +/- 6.20 0.170% * 0.0833% (0.83 1.0 0.02 0.02) = 0.001% HB VAL 97 - HN ILE 9 23.29 +/- 5.99 0.266% * 0.0525% (0.52 1.0 0.02 0.02) = 0.001% HB3 MET 26 - HN ILE 9 17.27 +/- 2.34 0.261% * 0.0374% (0.37 1.0 0.02 0.02) = 0.000% QG MET 96 - HN ILE 9 20.59 +/- 6.03 0.183% * 0.0447% (0.45 1.0 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN ILE 48 10.17 +/- 2.22 1.061% * 0.0071% (0.07 1.0 0.02 0.02) = 0.000% QG MET 102 - HN ILE 9 24.76 +/- 7.19 0.115% * 0.0645% (0.64 1.0 0.02 0.02) = 0.000% HB ILE 79 - HN ILE 48 9.04 +/- 1.30 0.984% * 0.0066% (0.07 1.0 0.02 0.02) = 0.000% HB VAL 114 - HN ILE 9 50.09 +/-16.90 0.033% * 0.0762% (0.76 1.0 0.02 0.02) = 0.000% HB2 GLU- 19 - HN ILE 48 16.54 +/- 3.03 0.316% * 0.0038% (0.04 1.0 0.02 0.02) = 0.000% QB LYS+ 99 - HN ILE 48 18.48 +/- 4.92 0.172% * 0.0066% (0.07 1.0 0.02 0.02) = 0.000% HB VAL 97 - HN ILE 48 20.90 +/- 4.78 0.166% * 0.0042% (0.04 1.0 0.02 0.02) = 0.000% QG MET 96 - HN ILE 48 18.20 +/- 4.15 0.193% * 0.0035% (0.04 1.0 0.02 0.02) = 0.000% HB3 MET 26 - HN ILE 48 16.77 +/- 2.20 0.212% * 0.0030% (0.03 1.0 0.02 0.02) = 0.000% QG MET 102 - HN ILE 48 22.17 +/- 5.84 0.098% * 0.0051% (0.05 1.0 0.02 0.02) = 0.000% HB VAL 114 - HN ILE 48 48.56 +/-15.18 0.020% * 0.0060% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 1382 (5.03, 9.13, 124.51 ppm): 4 chemical-shift based assignments, quality = 0.604, support = 2.39, residual support = 7.33: O HA GLU- 8 - HN ILE 9 2.43 +/- 0.17 95.078% * 99.9124% (0.60 10.0 2.39 7.33) = 99.998% kept HA PHE 16 - HN ILE 9 9.35 +/- 2.26 2.308% * 0.0739% (0.45 1.0 0.02 0.02) = 0.002% HA PHE 16 - HN ILE 48 15.62 +/- 2.92 1.622% * 0.0059% (0.04 1.0 0.02 0.02) = 0.000% HA GLU- 8 - HN ILE 48 12.78 +/- 2.01 0.992% * 0.0079% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 1383 (1.84, 9.13, 124.51 ppm): 26 chemical-shift based assignments, quality = 0.222, support = 3.34, residual support = 29.2: QG2 THR 10 - HN ILE 9 4.40 +/- 0.91 17.867% * 33.3736% (0.15 4.03 40.37) = 69.308% kept HG3 PRO 17 - HN ILE 9 8.60 +/- 2.67 3.702% * 32.7474% (0.72 0.83 0.35) = 14.092% kept HB3 MET 46 - HN ILE 48 5.62 +/- 0.87 9.286% * 4.8571% (0.02 3.64 11.14) = 5.242% kept QB GLU- 60 - HN ILE 48 6.27 +/- 2.23 11.704% * 2.6261% (0.01 3.47 10.67) = 3.573% kept HB2 LEU 50 - HN ILE 48 8.89 +/- 0.76 2.038% * 11.6386% (0.08 2.79 1.62) = 2.757% kept HB VAL 82 - HN ILE 48 8.12 +/- 1.38 5.682% * 2.7681% (0.06 0.84 8.62) = 1.828% kept QG2 THR 10 - HN ILE 48 6.62 +/- 1.06 7.231% * 1.0521% (0.01 1.61 1.22) = 0.884% kept HB VAL 82 - HN ILE 9 10.28 +/- 1.81 1.621% * 4.6652% (0.76 0.11 0.58) = 0.879% kept HB2 LEU 35 - HN ILE 48 7.66 +/- 2.62 6.788% * 0.7060% (0.04 0.34 0.02) = 0.557% kept HG LEU 35 - HN ILE 9 10.53 +/- 4.25 2.925% * 0.5315% (0.48 0.02 0.02) = 0.181% kept HB2 LEU 50 - HN ILE 9 10.23 +/- 2.02 1.468% * 1.0538% (0.96 0.02 0.02) = 0.180% kept HB2 LEU 35 - HN ILE 9 10.94 +/- 4.06 2.130% * 0.5315% (0.48 0.02 0.02) = 0.132% kept QB LYS+ 32 - HN ILE 9 12.67 +/- 2.80 0.915% * 0.8345% (0.76 0.02 0.02) = 0.089% QB LYS+ 32 - HN ILE 48 6.72 +/- 3.15 10.633% * 0.0661% (0.06 0.02 0.02) = 0.082% HG2 LYS+ 32 - HN ILE 9 14.84 +/- 2.60 0.537% * 0.9793% (0.89 0.02 0.02) = 0.061% HG LEU 35 - HN ILE 48 7.68 +/- 2.65 7.861% * 0.0421% (0.04 0.02 0.02) = 0.038% HB3 MET 46 - HN ILE 9 11.56 +/- 1.45 0.967% * 0.3370% (0.31 0.02 0.02) = 0.038% HG2 LYS+ 32 - HN ILE 48 9.25 +/- 2.43 2.361% * 0.0776% (0.07 0.02 0.02) = 0.021% HB2 LYS+ 58 - HN ILE 9 15.76 +/- 1.63 0.372% * 0.4098% (0.37 0.02 0.02) = 0.018% QB GLU- 60 - HN ILE 9 13.72 +/- 1.66 0.551% * 0.1912% (0.17 0.02 0.02) = 0.012% HB3 LYS+ 58 - HN ILE 9 14.67 +/- 1.54 0.469% * 0.2168% (0.20 0.02 0.02) = 0.012% HG3 PRO 17 - HN ILE 48 15.82 +/- 3.05 0.803% * 0.0628% (0.06 0.02 0.02) = 0.006% HB2 LYS+ 69 - HN ILE 9 18.25 +/- 1.33 0.224% * 0.1685% (0.15 0.02 0.02) = 0.004% HB2 LYS+ 58 - HN ILE 48 13.20 +/- 1.30 0.700% * 0.0325% (0.03 0.02 0.02) = 0.003% HB3 LYS+ 58 - HN ILE 48 12.14 +/- 1.20 0.922% * 0.0172% (0.02 0.02 0.02) = 0.002% HB2 LYS+ 69 - HN ILE 48 17.96 +/- 0.88 0.239% * 0.0134% (0.01 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 1384 (9.13, 9.13, 124.51 ppm): 2 diagonal assignments: HN ILE 9 - HN ILE 9 (0.99) kept HN ILE 48 - HN ILE 48 (0.02) kept Peak 1385 (1.49, 9.13, 124.51 ppm): 16 chemical-shift based assignments, quality = 0.78, support = 4.24, residual support = 50.0: QG2 THR 10 - HN ILE 9 4.40 +/- 0.91 19.811% * 48.7300% (0.96 4.03 40.37) = 47.784% kept HG12 ILE 9 - HN ILE 9 3.94 +/- 0.82 23.427% * 36.9998% (0.72 4.07 62.40) = 42.904% kept HB3 ARG+ 47 - HN ILE 48 3.68 +/- 0.63 25.847% * 6.1921% (0.07 6.96 48.94) = 7.922% kept HG12 ILE 79 - HN ILE 9 6.87 +/- 1.57 6.077% * 1.7102% (0.28 0.49 16.89) = 0.514% kept QG2 THR 10 - HN ILE 48 6.62 +/- 1.06 5.906% * 1.5362% (0.08 1.61 1.22) = 0.449% kept HB2 LYS+ 21 - HN ILE 9 9.99 +/- 1.38 1.942% * 3.8028% (0.80 0.38 0.02) = 0.366% kept HB3 ARG+ 47 - HN ILE 9 11.00 +/- 2.19 1.757% * 0.2245% (0.89 0.02 0.02) = 0.020% HG12 ILE 9 - HN ILE 48 10.99 +/- 3.03 3.006% * 0.1267% (0.06 0.18 0.02) = 0.019% HB2 LYS+ 21 - HN ILE 48 15.85 +/- 2.64 0.680% * 0.2583% (0.06 0.33 1.63) = 0.009% QG LYS+ 33 - HN ILE 9 13.61 +/- 1.74 0.501% * 0.2416% (0.96 0.02 0.02) = 0.006% QD LYS+ 32 - HN ILE 9 13.92 +/- 2.32 0.547% * 0.0696% (0.28 0.02 0.02) = 0.002% QD LYS+ 32 - HN ILE 48 7.88 +/- 2.70 6.015% * 0.0055% (0.02 0.02 0.02) = 0.002% QG LYS+ 33 - HN ILE 48 9.61 +/- 1.08 1.513% * 0.0191% (0.08 0.02 0.65) = 0.001% HB3 LYS+ 58 - HN ILE 9 14.67 +/- 1.54 0.400% * 0.0722% (0.29 0.02 0.02) = 0.001% HG12 ILE 79 - HN ILE 48 9.40 +/- 1.40 1.819% * 0.0055% (0.02 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ILE 48 12.14 +/- 1.20 0.752% * 0.0057% (0.02 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 1386 (0.85, 9.13, 124.51 ppm): 22 chemical-shift based assignments, quality = 0.892, support = 4.25, residual support = 61.0: QG2 ILE 9 - HN ILE 9 2.99 +/- 0.71 30.060% * 41.8612% (0.86 4.48 62.40) = 51.147% kept QD1 ILE 9 - HN ILE 9 3.26 +/- 0.87 26.891% * 42.4363% (0.94 4.17 62.40) = 46.383% kept QD1 LEU 50 - HN ILE 9 8.09 +/- 1.75 2.624% * 8.3546% (0.72 1.07 0.02) = 0.891% kept QG2 ILE 79 - HN ILE 9 5.10 +/- 1.20 8.854% * 2.1695% (0.56 0.36 16.89) = 0.781% kept QG2 VAL 84 - HN ILE 48 5.11 +/- 0.60 6.713% * 1.5492% (0.05 2.99 0.02) = 0.423% kept QD1 LEU 7 - HN ILE 9 6.32 +/- 1.02 3.334% * 2.4847% (0.48 0.47 0.45) = 0.337% kept QG2 VAL 39 - HN ILE 9 10.84 +/- 4.61 1.476% * 0.1799% (0.83 0.02 0.02) = 0.011% QD2 LEU 37 - HN ILE 9 11.41 +/- 2.27 0.751% * 0.2078% (0.96 0.02 0.02) = 0.006% QD1 LEU 68 - HN ILE 9 11.46 +/- 1.47 0.627% * 0.2134% (0.99 0.02 0.02) = 0.005% QG2 VAL 84 - HN ILE 9 11.57 +/- 1.65 0.529% * 0.1306% (0.60 0.02 0.02) = 0.003% QG1 VAL 84 - HN ILE 9 13.17 +/- 1.78 0.325% * 0.1931% (0.89 0.02 0.02) = 0.003% QD1 ILE 9 - HN ILE 48 8.98 +/- 2.69 3.117% * 0.0161% (0.07 0.02 0.02) = 0.002% QG1 VAL 84 - HN ILE 48 6.45 +/- 0.71 2.803% * 0.0153% (0.07 0.02 0.02) = 0.002% QG2 ILE 79 - HN ILE 48 6.23 +/- 1.46 4.233% * 0.0097% (0.04 0.02 0.02) = 0.002% QD2 LEU 37 - HN ILE 48 9.50 +/- 2.31 1.898% * 0.0165% (0.08 0.02 0.02) = 0.001% QG2 ILE 9 - HN ILE 48 9.02 +/- 1.93 1.464% * 0.0148% (0.07 0.02 0.02) = 0.001% QG2 VAL 39 - HN ILE 48 9.09 +/- 1.88 1.302% * 0.0143% (0.07 0.02 0.02) = 0.001% HG LEU 71 - HN ILE 9 16.62 +/- 1.77 0.172% * 0.0885% (0.41 0.02 0.02) = 0.001% QD1 LEU 50 - HN ILE 48 8.83 +/- 0.61 1.130% * 0.0124% (0.06 0.02 1.62) = 0.001% QD1 LEU 68 - HN ILE 48 11.72 +/- 1.50 0.533% * 0.0169% (0.08 0.02 0.02) = 0.000% QD1 LEU 7 - HN ILE 48 10.11 +/- 1.45 0.766% * 0.0083% (0.04 0.02 0.02) = 0.000% HG LEU 71 - HN ILE 48 12.50 +/- 1.51 0.398% * 0.0070% (0.03 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 1387 (5.52, 9.13, 124.51 ppm): 2 chemical-shift based assignments, quality = 0.832, support = 5.21, residual support = 62.4: O HA ILE 9 - HN ILE 9 2.87 +/- 0.05 86.095% * 99.9921% (0.83 10.0 5.21 62.40) = 99.999% kept HA ILE 9 - HN ILE 48 10.18 +/- 2.34 13.905% * 0.0079% (0.07 1.0 0.02 0.02) = 0.001% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 1388 (8.85, 9.13, 124.51 ppm): 6 chemical-shift based assignments, quality = 0.864, support = 5.5, residual support = 31.9: T HN MET 18 - HN ILE 9 3.65 +/- 2.45 59.743% * 99.7661% (0.86 10.00 5.50 31.92) = 99.968% kept T HN MET 18 - HN ILE 48 12.31 +/- 2.77 17.218% * 0.0791% (0.07 10.00 0.02 0.02) = 0.023% HN TYR 5 - HN ILE 9 11.81 +/- 0.80 3.998% * 0.1148% (0.99 1.00 0.02 0.02) = 0.008% HN THR 62 - HN ILE 9 16.87 +/- 2.57 1.348% * 0.0287% (0.25 1.00 0.02 0.02) = 0.001% HN THR 62 - HN ILE 48 8.14 +/- 2.96 15.025% * 0.0023% (0.02 1.00 0.02 0.02) = 0.001% HN TYR 5 - HN ILE 48 15.97 +/- 1.52 2.668% * 0.0091% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 3 structures by 0.66 A, kept. Peak 1390 (8.12, 9.13, 124.51 ppm): 14 chemical-shift based assignments, quality = 0.976, support = 3.72, residual support = 7.33: HN GLU- 8 - HN ILE 9 4.12 +/- 0.54 81.488% * 97.7217% (0.98 3.72 7.33) = 99.972% kept HN GLY 25 - HN ILE 9 15.36 +/- 1.45 1.730% * 0.3896% (0.72 0.02 0.02) = 0.008% HN THR 2 - HN ILE 9 20.63 +/- 1.36 0.695% * 0.4654% (0.86 0.02 0.02) = 0.004% HN TYR 100 - HN ILE 9 23.64 +/- 7.35 1.583% * 0.1830% (0.34 0.02 0.02) = 0.004% HN LEU 71 - HN ILE 9 17.00 +/- 1.67 1.259% * 0.2014% (0.37 0.02 0.02) = 0.003% HN GLU- 8 - HN ILE 48 12.86 +/- 1.87 5.159% * 0.0417% (0.08 0.02 0.02) = 0.003% HN LYS+ 119 - HN ILE 9 62.44 +/-19.12 0.375% * 0.5076% (0.94 0.02 0.02) = 0.002% HN THR 106 - HN ILE 9 32.20 +/- 9.72 0.374% * 0.3254% (0.60 0.02 0.02) = 0.002% HN GLY 25 - HN ILE 48 15.92 +/- 1.01 1.656% * 0.0309% (0.06 0.02 0.02) = 0.001% HN LEU 71 - HN ILE 48 14.79 +/- 1.23 2.005% * 0.0160% (0.03 0.02 0.02) = 0.000% HN THR 106 - HN ILE 48 29.50 +/- 8.87 1.176% * 0.0258% (0.05 0.02 0.02) = 0.000% HN TYR 100 - HN ILE 48 20.76 +/- 5.20 1.859% * 0.0145% (0.03 0.02 0.02) = 0.000% HN THR 2 - HN ILE 48 24.15 +/- 1.46 0.477% * 0.0369% (0.07 0.02 0.02) = 0.000% HN LYS+ 119 - HN ILE 48 61.34 +/-16.97 0.163% * 0.0402% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1391 (1.05, 9.13, 124.51 ppm): 8 chemical-shift based assignments, quality = 0.242, support = 3.23, residual support = 30.2: QG2 THR 10 - HN ILE 9 4.40 +/- 0.91 31.613% * 50.1479% (0.19 4.03 40.37) = 71.824% kept QB ALA 81 - HN ILE 9 5.87 +/- 1.21 15.359% * 26.7087% (0.52 0.79 3.91) = 18.585% kept QB ALA 81 - HN ILE 48 4.61 +/- 1.00 30.030% * 3.8407% (0.04 1.43 7.08) = 5.226% kept HB3 LEU 50 - HN ILE 48 8.59 +/- 0.67 4.922% * 15.0966% (0.08 3.02 1.62) = 3.367% kept QG2 THR 10 - HN ILE 48 6.62 +/- 1.06 10.698% * 1.5810% (0.02 1.61 1.22) = 0.766% kept HB3 LEU 50 - HN ILE 9 10.78 +/- 2.03 2.834% * 1.2625% (0.98 0.02 0.02) = 0.162% kept QD2 LEU 71 - HN ILE 9 14.63 +/- 1.93 0.947% * 1.2625% (0.98 0.02 0.02) = 0.054% QD2 LEU 71 - HN ILE 48 10.55 +/- 2.05 3.596% * 0.1000% (0.08 0.02 0.02) = 0.016% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1392 (2.33, 9.13, 124.51 ppm): 4 chemical-shift based assignments, quality = 0.0679, support = 2.96, residual support = 10.5: HG2 GLU- 60 - HN ILE 48 6.18 +/- 3.27 69.234% * 90.2939% (0.06 3.00 10.67) = 98.679% kept HG2 GLU- 60 - HN ILE 9 15.49 +/- 2.49 8.559% * 7.5860% (0.76 0.02 0.02) = 1.025% kept HG2 GLN 56 - HN ILE 9 16.84 +/- 2.14 8.441% * 1.9644% (0.20 0.02 0.02) = 0.262% kept HG2 GLN 56 - HN ILE 48 15.79 +/- 1.37 13.765% * 0.1557% (0.02 0.02 0.02) = 0.034% Distance limit 5.50 A violated in 5 structures by 1.38 A, kept. Peak 1394 (4.79, 8.40, 122.50 ppm): 2 chemical-shift based assignments, quality = 0.186, support = 6.18, residual support = 67.5: O HA GLN 49 - HN LEU 50 2.25 +/- 0.06 99.890% * 99.6180% (0.19 10.0 6.18 67.46) = 100.000% kept HA GLN 49 - HN ARG+ 110 38.90 +/-12.68 0.110% * 0.3820% (0.71 1.0 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 1395 (4.28, 8.40, 122.50 ppm): 14 chemical-shift based assignments, quality = 0.879, support = 0.998, residual support = 4.18: O HA LYS+ 109 - HN ARG+ 110 2.22 +/- 0.09 81.764% * 96.6201% (0.88 10.0 1.00 4.19) = 99.752% kept HA THR 111 - HN ARG+ 110 5.01 +/- 0.33 7.618% * 2.5326% (0.97 1.0 0.24 1.00) = 0.244% kept HA LEU 35 - HN LEU 50 8.65 +/- 1.91 3.527% * 0.0429% (0.20 1.0 0.02 0.54) = 0.002% HB THR 62 - HN LEU 50 10.19 +/- 1.26 1.022% * 0.0504% (0.23 1.0 0.02 0.02) = 0.001% HA LEU 71 - HN LEU 50 8.04 +/- 1.89 3.852% * 0.0125% (0.06 1.0 0.02 0.12) = 0.001% HA LEU 71 - HN ARG+ 110 41.46 +/-15.40 0.551% * 0.0480% (0.22 1.0 0.02 0.02) = 0.000% HB THR 62 - HN ARG+ 110 38.81 +/-12.95 0.124% * 0.1932% (0.88 1.0 0.02 0.02) = 0.000% HB2 SER 27 - HN LEU 50 12.32 +/- 1.47 0.611% * 0.0364% (0.17 1.0 0.02 0.02) = 0.000% HB2 SER 27 - HN ARG+ 110 41.36 +/-15.30 0.096% * 0.1394% (0.63 1.0 0.02 0.02) = 0.000% HA LEU 35 - HN ARG+ 110 39.03 +/-13.80 0.079% * 0.1647% (0.75 1.0 0.02 0.02) = 0.000% HA LYS+ 109 - HN LEU 50 37.99 +/-12.61 0.115% * 0.0504% (0.23 1.0 0.02 0.02) = 0.000% HA VAL 82 - HN LEU 50 12.38 +/- 0.61 0.487% * 0.0111% (0.05 1.0 0.02 0.02) = 0.000% HA THR 111 - HN LEU 50 42.90 +/-13.95 0.068% * 0.0557% (0.25 1.0 0.02 0.02) = 0.000% HA VAL 82 - HN ARG+ 110 37.88 +/-12.63 0.087% * 0.0426% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 1396 (3.93, 8.31, 122.50 ppm): 7 chemical-shift based assignments, quality = 0.158, support = 6.12, residual support = 123.5: O HA LEU 28 - HN LEU 28 2.75 +/- 0.06 70.293% * 68.0639% (0.15 10.0 6.06 139.50) = 86.382% kept HB3 SER 27 - HN LEU 28 4.08 +/- 0.43 24.471% * 30.7730% (0.21 1.0 6.52 21.85) = 13.596% kept HD3 PRO 23 - HN LEU 28 7.76 +/- 1.24 3.837% * 0.2336% (0.52 1.0 0.02 0.02) = 0.016% HA GLU- 36 - HN LEU 28 13.42 +/- 1.65 0.815% * 0.2100% (0.46 1.0 0.02 0.02) = 0.003% HA2 GLY 76 - HN LEU 28 17.51 +/- 1.43 0.293% * 0.2220% (0.49 1.0 0.02 0.02) = 0.001% QA GLY 86 - HN LEU 28 22.58 +/- 1.54 0.137% * 0.2997% (0.66 1.0 0.02 0.02) = 0.001% QA GLY 87 - HN LEU 28 21.63 +/- 1.93 0.155% * 0.1978% (0.44 1.0 0.02 0.02) = 0.001% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 1397 (1.35, 8.31, 122.50 ppm): 11 chemical-shift based assignments, quality = 0.636, support = 6.16, residual support = 139.5: O HB3 LEU 28 - HN LEU 28 2.45 +/- 0.52 66.027% * 90.4864% (0.65 10.0 6.16 139.50) = 96.356% kept HG LEU 28 - HN LEU 28 3.92 +/- 0.50 25.286% * 8.9141% (0.21 1.0 6.16 139.50) = 3.635% kept HB3 LEU 35 - HN LEU 28 10.37 +/- 1.87 4.368% * 0.0607% (0.44 1.0 0.02 0.28) = 0.004% QG2 THR 10 - HN LEU 28 13.18 +/- 1.67 0.638% * 0.0864% (0.62 1.0 0.02 0.02) = 0.001% QG LYS+ 109 - HN LEU 28 35.11 +/-13.11 0.560% * 0.0887% (0.64 1.0 0.02 0.02) = 0.001% HB2 LYS+ 20 - HN LEU 28 14.69 +/- 1.58 0.486% * 0.0905% (0.65 1.0 0.02 0.02) = 0.001% HG3 LYS+ 58 - HN LEU 28 10.30 +/- 2.22 1.437% * 0.0289% (0.21 1.0 0.02 0.02) = 0.001% HB3 LEU 7 - HN LEU 28 13.57 +/- 1.72 0.519% * 0.0717% (0.52 1.0 0.02 0.02) = 0.001% HG3 ARG+ 47 - HN LEU 28 16.98 +/- 1.28 0.256% * 0.0887% (0.64 1.0 0.02 0.02) = 0.000% HG2 LYS+ 20 - HN LEU 28 14.94 +/- 1.37 0.398% * 0.0234% (0.17 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HN LEU 28 62.20 +/-17.07 0.024% * 0.0607% (0.44 1.0 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 1398 (2.10, 8.31, 122.50 ppm): 4 chemical-shift based assignments, quality = 0.67, support = 6.16, residual support = 139.5: O HB2 LEU 28 - HN LEU 28 2.78 +/- 0.37 94.404% * 99.8291% (0.67 10.0 6.16 139.50) = 99.997% kept HB2 LYS+ 34 - HN LEU 28 10.58 +/- 1.34 3.255% * 0.0378% (0.25 1.0 0.02 0.25) = 0.001% HG3 GLN 56 - HN LEU 28 16.34 +/- 3.10 1.231% * 0.0953% (0.64 1.0 0.02 0.02) = 0.001% HB VAL 43 - HN LEU 28 13.64 +/- 1.32 1.110% * 0.0378% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 1399 (4.69, 8.31, 122.50 ppm): 5 chemical-shift based assignments, quality = 0.565, support = 5.82, residual support = 21.8: O HA SER 27 - HN LEU 28 2.29 +/- 0.16 94.996% * 95.4643% (0.56 10.0 5.82 21.85) = 99.854% kept HA ASP- 63 - HN LEU 28 7.40 +/- 0.49 3.047% * 4.3094% (0.61 1.0 0.84 5.49) = 0.145% kept HA MET 18 - HN LEU 28 20.13 +/- 3.30 1.020% * 0.0647% (0.38 1.0 0.02 0.02) = 0.001% HA ASP- 52 - HN LEU 28 13.05 +/- 1.60 0.848% * 0.0512% (0.30 1.0 0.02 0.02) = 0.000% HA ASN 88 - HN LEU 28 24.76 +/- 2.42 0.089% * 0.1103% (0.65 1.0 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 1400 (0.54, 8.31, 122.50 ppm): 1 chemical-shift based assignment, quality = 0.118, support = 6.16, residual support = 139.5: QD1 LEU 28 - HN LEU 28 3.86 +/- 0.69 100.000% *100.0000% (0.12 6.16 139.50) = 100.000% kept Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 1401 (0.82, 8.31, 122.50 ppm): 10 chemical-shift based assignments, quality = 0.28, support = 4.57, residual support = 87.5: QD2 LEU 28 - HN LEU 28 3.65 +/- 0.87 45.965% * 56.7618% (0.13 6.67 139.50) = 61.552% kept HG LEU 71 - HN LEU 28 4.09 +/- 0.48 40.226% * 40.3599% (0.52 1.23 4.37) = 38.301% kept QD2 LEU 61 - HN LEU 28 8.89 +/- 1.99 4.442% * 0.7464% (0.59 0.02 17.24) = 0.078% QG2 ILE 79 - HN LEU 28 10.50 +/- 2.04 2.595% * 0.5219% (0.41 0.02 0.02) = 0.032% QG2 VAL 39 - HN LEU 28 14.07 +/- 2.80 1.174% * 0.2935% (0.23 0.02 0.02) = 0.008% QD2 LEU 7 - HN LEU 28 10.66 +/- 1.37 2.516% * 0.1328% (0.10 0.02 0.02) = 0.008% QG2 VAL 84 - HN LEU 28 15.69 +/- 1.11 0.679% * 0.4872% (0.38 0.02 0.02) = 0.008% QG2 ILE 9 - HN LEU 28 15.09 +/- 2.00 0.946% * 0.2656% (0.21 0.02 0.02) = 0.006% QD1 ILE 9 - HN LEU 28 14.92 +/- 2.11 0.901% * 0.1916% (0.15 0.02 0.02) = 0.004% QG1 VAL 84 - HN LEU 28 16.67 +/- 1.10 0.555% * 0.2393% (0.19 0.02 0.02) = 0.003% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 1402 (9.35, 8.31, 122.50 ppm): 1 chemical-shift based assignment, quality = 0.67, support = 8.69, residual support = 79.6: T HN ASN 29 - HN LEU 28 2.76 +/- 0.19 100.000% *100.0000% (0.67 10.00 8.69 79.63) = 100.000% kept Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 1403 (3.53, 8.31, 122.50 ppm): 1 chemical-shift based assignment, quality = 0.674, support = 6.31, residual support = 122.6: HA2 GLY 64 - HN LEU 28 2.84 +/- 0.50 100.000% *100.0000% (0.67 6.31 122.62) = 100.000% kept Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 1404 (4.31, 8.31, 122.50 ppm): 8 chemical-shift based assignments, quality = 0.464, support = 4.2, residual support = 21.8: HB2 SER 27 - HN LEU 28 3.44 +/- 0.27 90.786% * 97.3972% (0.46 4.20 21.85) = 99.973% kept HA LYS+ 69 - HN LEU 28 9.34 +/- 0.70 5.014% * 0.1183% (0.12 0.02 0.02) = 0.007% HA ASP- 75 - HN LEU 28 14.61 +/- 1.20 1.363% * 0.3555% (0.36 0.02 0.02) = 0.005% HA ASP- 55 - HN LEU 28 17.29 +/- 1.72 0.910% * 0.5164% (0.52 0.02 0.02) = 0.005% HA VAL 82 - HN LEU 28 19.43 +/- 1.33 0.550% * 0.6757% (0.68 0.02 0.02) = 0.004% HA SER 95 - HN LEU 28 26.57 +/- 7.20 0.714% * 0.4906% (0.49 0.02 0.02) = 0.004% HA LYS+ 109 - HN LEU 28 39.77 +/-14.41 0.366% * 0.2778% (0.28 0.02 0.02) = 0.001% HA THR 111 - HN LEU 28 44.57 +/-15.68 0.298% * 0.1685% (0.17 0.02 0.02) = 0.001% Distance limit 3.67 A violated in 0 structures by 0.02 A, kept. Peak 1405 (7.38, 8.31, 122.50 ppm): 3 chemical-shift based assignments, quality = 0.586, support = 1.96, residual support = 6.73: HN LYS+ 66 - HN LEU 28 3.65 +/- 0.65 98.196% * 99.2400% (0.59 1.96 6.73) = 99.993% kept QE PHE 16 - HN LEU 28 21.07 +/- 2.45 0.937% * 0.3990% (0.23 0.02 0.02) = 0.004% HD22 ASN 12 - HN LEU 28 21.57 +/- 2.54 0.866% * 0.3610% (0.21 0.02 0.02) = 0.003% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 1406 (8.95, 8.31, 122.50 ppm): 1 chemical-shift based assignment, quality = 0.674, support = 4.94, residual support = 21.9: T HN SER 27 - HN LEU 28 4.13 +/- 0.21 100.000% *100.0000% (0.67 10.00 4.94 21.85) = 100.000% kept Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 1407 (4.56, 8.34, 122.86 ppm): 24 chemical-shift based assignments, quality = 0.602, support = 4.66, residual support = 17.6: O HA TYR 100 - HN GLU- 101 2.47 +/- 0.11 56.738% * 97.6374% (0.61 10.0 4.71 17.88) = 98.631% kept O HA ASP- 112 - HN ASP- 112 2.79 +/- 0.15 40.241% * 1.9095% (0.02 10.0 1.27 0.94) = 1.368% kept HB THR 10 - HN GLU- 101 23.04 +/- 5.65 0.143% * 0.1272% (0.80 1.0 0.02 0.02) = 0.000% HA SER 45 - HN GLU- 101 21.32 +/- 7.65 0.390% * 0.0374% (0.23 1.0 0.02 0.02) = 0.000% HA THR 41 - HN GLU- 101 24.75 +/- 7.66 0.166% * 0.0707% (0.44 1.0 0.02 0.02) = 0.000% HA PHE 91 - HN GLU- 101 19.26 +/- 3.75 0.212% * 0.0415% (0.26 1.0 0.02 0.02) = 0.000% HA ASP- 105 - HN GLU- 101 13.24 +/- 1.76 0.482% * 0.0182% (0.11 1.0 0.02 0.02) = 0.000% HA LYS+ 20 - HN GLU- 101 26.36 +/- 7.97 0.207% * 0.0335% (0.21 1.0 0.02 0.02) = 0.000% HB THR 10 - HN LEU 28 17.71 +/- 1.92 0.179% * 0.0103% (0.06 1.0 0.02 0.02) = 0.000% HA THR 41 - HN LEU 28 18.58 +/- 2.31 0.175% * 0.0057% (0.04 1.0 0.02 0.02) = 0.000% HA TYR 100 - HN LEU 28 26.67 +/- 7.50 0.113% * 0.0079% (0.05 1.0 0.02 0.02) = 0.000% HA THR 41 - HN ASP- 112 44.16 +/-15.64 0.074% * 0.0117% (0.07 1.0 0.02 0.02) = 0.000% HB THR 10 - HN ASP- 112 44.42 +/-13.89 0.040% * 0.0210% (0.13 1.0 0.02 0.02) = 0.000% HA LYS+ 20 - HN LEU 28 16.02 +/- 1.58 0.263% * 0.0027% (0.02 1.0 0.02 0.02) = 0.000% HA LYS+ 20 - HN ASP- 112 45.64 +/-16.16 0.088% * 0.0055% (0.03 1.0 0.02 0.02) = 0.000% HA ASP- 112 - HN GLU- 101 33.90 +/- 3.79 0.027% * 0.0182% (0.11 1.0 0.02 0.02) = 0.000% HA TYR 100 - HN ASP- 112 34.66 +/- 4.49 0.030% * 0.0162% (0.10 1.0 0.02 0.02) = 0.000% HA SER 45 - HN LEU 28 19.58 +/- 1.46 0.122% * 0.0030% (0.02 1.0 0.02 0.02) = 0.000% HA ASP- 105 - HN ASP- 112 22.14 +/- 0.93 0.080% * 0.0030% (0.02 1.0 0.02 0.02) = 0.000% HA SER 45 - HN ASP- 112 42.57 +/-13.90 0.036% * 0.0062% (0.04 1.0 0.02 0.02) = 0.000% HA PHE 91 - HN LEU 28 25.23 +/- 3.91 0.066% * 0.0033% (0.02 1.0 0.02 0.02) = 0.000% HA PHE 91 - HN ASP- 112 42.73 +/- 9.90 0.021% * 0.0069% (0.04 1.0 0.02 0.02) = 0.000% HA ASP- 105 - HN LEU 28 32.32 +/-10.32 0.061% * 0.0015% (0.01 1.0 0.02 0.02) = 0.000% HA ASP- 112 - HN LEU 28 46.68 +/-15.67 0.043% * 0.0015% (0.01 1.0 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 1408 (8.34, 8.34, 122.86 ppm): 3 diagonal assignments: HN GLU- 101 - HN GLU- 101 (0.78) kept HN ASP- 112 - HN ASP- 112 (0.13) kept HN LEU 28 - HN LEU 28 (0.02) kept Peak 1409 (1.88, 8.34, 122.86 ppm): 36 chemical-shift based assignments, quality = 0.754, support = 3.43, residual support = 16.5: O QB GLU- 101 - HN GLU- 101 2.37 +/- 0.22 70.792% * 99.1703% (0.75 10.0 3.43 16.54) = 99.993% kept QB GLU- 98 - HN GLU- 101 7.36 +/- 0.51 2.752% * 0.1084% (0.82 1.0 0.02 0.02) = 0.004% QB GLU- 89 - HN GLU- 101 19.20 +/- 4.20 0.249% * 0.1084% (0.82 1.0 0.02 0.02) = 0.000% QB GLU- 60 - HN GLU- 101 20.54 +/- 5.56 0.305% * 0.0803% (0.61 1.0 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN LEU 28 9.86 +/- 2.67 5.018% * 0.0040% (0.03 1.0 0.02 0.02) = 0.000% HB VAL 39 - HN GLU- 101 23.99 +/- 6.76 0.179% * 0.1103% (0.84 1.0 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN LEU 28 7.76 +/- 1.16 2.629% * 0.0068% (0.05 1.0 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN LEU 28 5.31 +/- 0.75 7.159% * 0.0014% (0.01 1.0 0.02 6.73) = 0.000% HB2 LYS+ 69 - HN GLU- 101 30.19 +/- 9.04 0.115% * 0.0845% (0.64 1.0 0.02 0.02) = 0.000% QB GLU- 60 - HN LEU 28 9.96 +/- 0.98 1.217% * 0.0065% (0.05 1.0 0.02 0.31) = 0.000% HB VAL 39 - HN LEU 28 15.44 +/- 2.69 0.827% * 0.0089% (0.07 1.0 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN GLU- 101 26.19 +/- 7.22 0.119% * 0.0496% (0.38 1.0 0.02 0.02) = 0.000% QB LYS+ 32 - HN LEU 28 6.65 +/- 0.74 4.107% * 0.0014% (0.01 1.0 0.02 5.47) = 0.000% HB3 LYS+ 33 - HN GLU- 101 25.00 +/- 7.10 0.152% * 0.0341% (0.26 1.0 0.02 0.02) = 0.000% HG3 PRO 17 - HN GLU- 101 25.30 +/- 7.71 0.245% * 0.0194% (0.15 1.0 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN LEU 28 8.97 +/- 1.17 1.537% * 0.0028% (0.02 1.0 0.02 0.02) = 0.000% QB LYS+ 32 - HN GLU- 101 21.66 +/- 5.75 0.182% * 0.0171% (0.13 1.0 0.02 0.02) = 0.000% QB GLU- 98 - HN LEU 28 23.83 +/- 6.78 0.327% * 0.0087% (0.07 1.0 0.02 0.02) = 0.000% HB VAL 82 - HN GLU- 101 21.91 +/- 4.77 0.163% * 0.0171% (0.13 1.0 0.02 0.02) = 0.000% QB GLU- 60 - HN ASP- 112 39.51 +/-12.60 0.123% * 0.0133% (0.10 1.0 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN GLU- 101 28.74 +/- 7.96 0.088% * 0.0171% (0.13 1.0 0.02 0.02) = 0.000% QB GLU- 101 - HN LEU 28 25.27 +/- 7.30 0.170% * 0.0080% (0.06 1.0 0.02 0.02) = 0.000% QB GLU- 89 - HN LEU 28 21.25 +/- 3.01 0.128% * 0.0087% (0.07 1.0 0.02 0.02) = 0.000% HB VAL 39 - HN ASP- 112 44.44 +/-14.85 0.059% * 0.0183% (0.14 1.0 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN ASP- 112 44.13 +/-15.95 0.142% * 0.0056% (0.04 1.0 0.02 0.02) = 0.000% QB GLU- 101 - HN ASP- 112 28.89 +/- 3.06 0.047% * 0.0164% (0.12 1.0 0.02 0.02) = 0.000% QB GLU- 89 - HN ASP- 112 39.19 +/-10.47 0.039% * 0.0179% (0.14 1.0 0.02 0.02) = 0.000% HG3 PRO 17 - HN LEU 28 21.71 +/- 3.91 0.439% * 0.0016% (0.01 1.0 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN ASP- 112 46.36 +/-15.19 0.080% * 0.0082% (0.06 1.0 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN ASP- 112 48.46 +/-16.57 0.045% * 0.0140% (0.11 1.0 0.02 0.02) = 0.000% QB GLU- 98 - HN ASP- 112 32.99 +/- 4.61 0.034% * 0.0179% (0.14 1.0 0.02 0.02) = 0.000% HG3 PRO 17 - HN ASP- 112 44.97 +/-14.06 0.134% * 0.0032% (0.02 1.0 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN ASP- 112 47.24 +/-16.58 0.112% * 0.0028% (0.02 1.0 0.02 0.02) = 0.000% QB LYS+ 32 - HN ASP- 112 39.57 +/-13.53 0.102% * 0.0028% (0.02 1.0 0.02 0.02) = 0.000% HB VAL 82 - HN LEU 28 19.74 +/- 1.26 0.141% * 0.0014% (0.01 1.0 0.02 0.02) = 0.000% HB VAL 82 - HN ASP- 112 43.05 +/-13.52 0.045% * 0.0028% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 1410 (7.06, 8.34, 122.86 ppm): 9 chemical-shift based assignments, quality = 0.797, support = 4.69, residual support = 19.1: QD TYR 100 - HN GLU- 101 3.12 +/- 0.55 70.872% * 94.2297% (0.81 4.70 17.88) = 98.064% kept HD22 ASN 29 - HN LEU 28 5.02 +/- 1.00 25.140% * 5.2294% (0.05 4.30 79.63) = 1.930% kept HD22 ASN 29 - HN GLU- 101 27.31 +/- 8.24 1.015% * 0.3017% (0.61 0.02 0.02) = 0.004% QD TYR 107 - HN GLU- 101 17.39 +/- 2.06 0.587% * 0.0728% (0.15 0.02 0.02) = 0.001% HD22 ASN 29 - HN ASP- 112 46.09 +/-15.87 0.321% * 0.0499% (0.10 0.02 0.02) = 0.000% QD TYR 100 - HN LEU 28 23.59 +/- 6.71 0.467% * 0.0324% (0.07 0.02 0.02) = 0.000% QD TYR 107 - HN ASP- 112 13.90 +/- 0.81 1.015% * 0.0120% (0.02 0.02 0.02) = 0.000% QD TYR 100 - HN ASP- 112 30.65 +/- 4.55 0.141% * 0.0663% (0.13 0.02 0.02) = 0.000% QD TYR 107 - HN LEU 28 32.00 +/-10.60 0.440% * 0.0059% (0.01 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 1413 (4.78, 8.28, 115.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1414 (8.28, 8.28, 115.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1415 (4.38, 8.28, 115.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1416 (1.84, 8.28, 115.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1417 (8.57, 8.28, 115.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1418 (1.14, 8.28, 115.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1419 (4.24, 8.28, 115.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1420 (2.42, 8.34, 123.76 ppm): 3 chemical-shift based assignments, quality = 0.301, support = 3.81, residual support = 36.4: O HB3 ASP- 83 - HN ASP- 83 2.78 +/- 0.59 99.302% * 99.6627% (0.30 10.0 3.81 36.40) = 99.999% kept HG3 MET 26 - HN ASP- 83 22.72 +/- 2.55 0.276% * 0.2922% (0.88 1.0 0.02 0.02) = 0.001% HB3 ASP- 55 - HN ASP- 83 19.91 +/- 1.46 0.422% * 0.0451% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 1421 (2.85, 8.34, 123.76 ppm): 1 chemical-shift based assignment, quality = 0.301, support = 3.79, residual support = 36.4: O HB2 ASP- 83 - HN ASP- 83 3.03 +/- 0.46 100.000% *100.0000% (0.30 10.0 3.79 36.40) = 100.000% kept Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 1422 (4.31, 8.34, 123.76 ppm): 7 chemical-shift based assignments, quality = 0.875, support = 4.08, residual support = 16.3: O HA VAL 82 - HN ASP- 83 2.41 +/- 0.14 98.951% * 99.6640% (0.87 10.0 4.08 16.34) = 99.999% kept HA SER 95 - HN ASP- 83 19.85 +/- 3.67 0.274% * 0.0650% (0.57 1.0 0.02 0.02) = 0.000% HA ASP- 55 - HN ASP- 83 18.13 +/- 1.19 0.252% * 0.0691% (0.61 1.0 0.02 0.02) = 0.000% HB2 SER 27 - HN ASP- 83 22.42 +/- 1.70 0.130% * 0.0768% (0.67 1.0 0.02 0.02) = 0.000% HA LYS+ 109 - HN ASP- 83 36.24 +/-12.42 0.167% * 0.0489% (0.43 1.0 0.02 0.02) = 0.000% HA ASP- 75 - HN ASP- 83 21.52 +/- 1.43 0.150% * 0.0451% (0.40 1.0 0.02 0.02) = 0.000% HA THR 111 - HN ASP- 83 41.20 +/-13.38 0.076% * 0.0310% (0.27 1.0 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 1423 (0.85, 8.34, 123.76 ppm): 11 chemical-shift based assignments, quality = 0.729, support = 2.86, residual support = 14.2: QG2 VAL 84 - HN ASP- 83 4.96 +/- 0.77 29.150% * 28.7903% (0.61 3.45 20.36) = 41.267% kept QG1 VAL 84 - HN ASP- 83 5.99 +/- 0.58 13.906% * 40.1795% (0.84 3.50 20.36) = 27.473% kept QG2 VAL 39 - HN ASP- 83 7.59 +/- 4.94 28.159% * 18.8215% (0.79 1.73 0.82) = 26.061% kept QD1 ILE 9 - HN ASP- 83 8.94 +/- 2.13 9.608% * 8.1734% (0.87 0.69 0.02) = 3.862% kept QG2 ILE 9 - HN ASP- 83 8.93 +/- 1.96 8.295% * 3.0439% (0.81 0.27 0.02) = 1.242% kept QD2 LEU 37 - HN ASP- 83 10.83 +/- 1.77 4.196% * 0.2243% (0.81 0.02 0.02) = 0.046% QG2 ILE 79 - HN ASP- 83 9.56 +/- 0.63 3.533% * 0.1572% (0.57 0.02 0.02) = 0.027% QD1 LEU 50 - HN ASP- 83 13.84 +/- 1.27 1.126% * 0.1572% (0.57 0.02 0.02) = 0.009% QD1 LEU 68 - HN ASP- 83 17.24 +/- 1.61 0.571% * 0.2345% (0.85 0.02 0.02) = 0.007% QD1 LEU 7 - HN ASP- 83 13.89 +/- 1.20 1.138% * 0.0999% (0.36 0.02 0.02) = 0.006% HG LEU 71 - HN ASP- 83 20.71 +/- 1.25 0.320% * 0.1183% (0.43 0.02 0.02) = 0.002% Distance limit 4.20 A violated in 0 structures by 0.06 A, kept. Peak 1424 (4.86, 8.34, 123.76 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 3.72, residual support = 36.4: O HA ASP- 83 - HN ASP- 83 2.76 +/- 0.05 95.605% * 99.7588% (0.84 10.0 3.72 36.40) = 99.997% kept HA THR 10 - HN ASP- 83 9.10 +/- 1.17 3.166% * 0.0513% (0.43 1.0 0.02 0.02) = 0.002% HA ILE 79 - HN ASP- 83 12.57 +/- 0.42 1.026% * 0.0881% (0.74 1.0 0.02 0.02) = 0.001% HA ASP- 54 - HN ASP- 83 22.04 +/- 1.63 0.202% * 0.1018% (0.85 1.0 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 1425 (7.34, 8.34, 123.76 ppm): 5 chemical-shift based assignments, quality = 0.468, support = 3.68, residual support = 27.7: HD22 ASN 12 - HN ASP- 83 4.21 +/- 1.78 50.584% * 90.6377% (0.46 3.73 28.03) = 98.674% kept HN VAL 38 - HN ASP- 83 12.12 +/- 1.94 4.677% * 7.6056% (0.85 0.17 0.02) = 0.766% kept HN THR 41 - HN ASP- 83 10.06 +/- 3.22 14.868% * 0.8923% (0.85 0.02 0.02) = 0.286% kept HN THR 14 - HN ASP- 83 7.39 +/- 1.52 18.946% * 0.4145% (0.40 0.02 0.02) = 0.169% kept QE PHE 16 - HN ASP- 83 10.22 +/- 2.89 10.926% * 0.4500% (0.43 0.02 0.02) = 0.106% kept Distance limit 4.65 A violated in 1 structures by 0.26 A, kept. Peak 1426 (0.69, 8.34, 123.76 ppm): 6 chemical-shift based assignments, quality = 0.737, support = 4.15, residual support = 16.3: QG1 VAL 82 - HN ASP- 83 3.02 +/- 0.70 92.933% * 98.9463% (0.74 4.15 16.34) = 99.984% kept QD1 ILE 79 - HN ASP- 83 11.33 +/- 1.04 2.838% * 0.2143% (0.33 0.02 0.02) = 0.007% QD1 LEU 57 - HN ASP- 83 11.76 +/- 1.35 2.327% * 0.2143% (0.33 0.02 0.02) = 0.005% QG2 VAL 73 - HN ASP- 83 16.68 +/- 3.23 0.917% * 0.2347% (0.36 0.02 0.02) = 0.002% QG2 VAL 4 - HN ASP- 83 19.68 +/- 1.94 0.482% * 0.2143% (0.33 0.02 0.02) = 0.001% QG1 VAL 4 - HN ASP- 83 19.49 +/- 1.39 0.503% * 0.1762% (0.27 0.02 0.02) = 0.001% Distance limit 3.64 A violated in 0 structures by 0.06 A, kept. Peak 1427 (1.28, 8.18, 123.80 ppm): 22 chemical-shift based assignments, quality = 0.922, support = 6.35, residual support = 146.8: O HB3 LEU 31 - HN LEU 31 2.85 +/- 0.57 47.737% * 87.2180% (0.95 10.0 6.33 147.79) = 95.967% kept HG LEU 31 - HN LEU 31 4.22 +/- 0.50 21.229% * 6.6081% (0.19 1.0 7.64 147.79) = 3.233% kept HG LEU 50 - HN LEU 31 6.87 +/- 1.18 6.099% * 5.5737% (0.33 1.0 3.74 29.00) = 0.784% kept HG13 ILE 79 - HN LEU 31 10.31 +/- 2.15 3.097% * 0.0758% (0.83 1.0 0.02 0.13) = 0.005% QB ALA 116 - HN ARG+ 115 4.28 +/- 0.49 15.975% * 0.0094% (0.10 1.0 0.02 0.02) = 0.003% HG12 ILE 48 - HN LEU 31 9.27 +/- 1.46 1.674% * 0.0565% (0.62 1.0 0.02 0.02) = 0.002% QG LYS+ 21 - HN LEU 31 10.98 +/- 1.29 1.000% * 0.0827% (0.90 1.0 0.02 5.85) = 0.002% QG2 THR 10 - HN LEU 31 10.85 +/- 1.92 1.125% * 0.0679% (0.74 1.0 0.02 0.02) = 0.002% QB ALA 116 - HN LEU 31 47.04 +/-15.01 0.364% * 0.0700% (0.76 1.0 0.02 0.02) = 0.001% HB3 LYS+ 21 - HN LEU 31 11.99 +/- 1.33 0.840% * 0.0243% (0.27 1.0 0.02 5.85) = 0.000% QG LYS+ 99 - HN LEU 31 22.65 +/- 6.83 0.180% * 0.0758% (0.83 1.0 0.02 0.02) = 0.000% QG LYS+ 92 - HN LEU 31 21.59 +/- 3.68 0.134% * 0.0600% (0.65 1.0 0.02 0.02) = 0.000% QG LYS+ 21 - HN ARG+ 115 48.82 +/-16.89 0.098% * 0.0111% (0.12 1.0 0.02 0.02) = 0.000% HB3 LEU 31 - HN ARG+ 115 52.88 +/-17.42 0.065% * 0.0117% (0.13 1.0 0.02 0.02) = 0.000% QG2 THR 10 - HN ARG+ 115 43.18 +/-13.27 0.065% * 0.0091% (0.10 1.0 0.02 0.02) = 0.000% HG13 ILE 79 - HN ARG+ 115 52.48 +/-17.18 0.051% * 0.0102% (0.11 1.0 0.02 0.02) = 0.000% HG12 ILE 48 - HN ARG+ 115 51.04 +/-16.67 0.061% * 0.0076% (0.08 1.0 0.02 0.02) = 0.000% HB3 LYS+ 21 - HN ARG+ 115 54.14 +/-18.93 0.079% * 0.0033% (0.04 1.0 0.02 0.02) = 0.000% QG LYS+ 99 - HN ARG+ 115 39.05 +/- 4.40 0.023% * 0.0102% (0.11 1.0 0.02 0.02) = 0.000% QG LYS+ 92 - HN ARG+ 115 45.38 +/- 9.12 0.022% * 0.0081% (0.09 1.0 0.02 0.02) = 0.000% HG LEU 50 - HN ARG+ 115 52.73 +/-16.62 0.035% * 0.0040% (0.04 1.0 0.02 0.02) = 0.000% HG LEU 31 - HN ARG+ 115 52.84 +/-17.12 0.050% * 0.0023% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 1428 (2.07, 8.18, 123.80 ppm): 14 chemical-shift based assignments, quality = 0.918, support = 6.65, residual support = 147.3: O HB2 LEU 31 - HN LEU 31 2.55 +/- 0.35 83.150% * 97.0987% (0.92 10.0 6.66 147.79) = 99.680% kept HB2 LEU 28 - HN LEU 31 5.40 +/- 0.66 10.115% * 2.5141% (0.19 1.0 2.53 8.62) = 0.314% kept HB VAL 38 - HN LEU 31 9.94 +/- 1.01 2.579% * 0.0971% (0.92 1.0 0.02 0.02) = 0.003% HB VAL 43 - HN LEU 31 10.85 +/- 1.12 1.977% * 0.0873% (0.83 1.0 0.02 0.02) = 0.002% HB2 GLN 56 - HN LEU 31 16.69 +/- 1.60 0.428% * 0.0952% (0.90 1.0 0.02 0.02) = 0.001% HG3 GLN 49 - HN LEU 31 11.56 +/- 0.76 1.069% * 0.0199% (0.19 1.0 0.02 0.19) = 0.000% HG3 GLN 56 - HN LEU 31 17.09 +/- 2.32 0.345% * 0.0280% (0.27 1.0 0.02 0.02) = 0.000% HB VAL 38 - HN ARG+ 115 52.23 +/-17.13 0.075% * 0.0131% (0.12 1.0 0.02 0.02) = 0.000% HB2 LEU 31 - HN ARG+ 115 52.84 +/-17.20 0.058% * 0.0131% (0.12 1.0 0.02 0.02) = 0.000% HB VAL 43 - HN ARG+ 115 50.47 +/-15.76 0.051% * 0.0117% (0.11 1.0 0.02 0.02) = 0.000% HB2 GLN 56 - HN ARG+ 115 54.21 +/-16.15 0.034% * 0.0128% (0.12 1.0 0.02 0.02) = 0.000% HB2 LEU 28 - HN ARG+ 115 53.46 +/-16.88 0.047% * 0.0027% (0.03 1.0 0.02 0.02) = 0.000% HG3 GLN 56 - HN ARG+ 115 54.38 +/-16.30 0.033% * 0.0038% (0.04 1.0 0.02 0.02) = 0.000% HG3 GLN 49 - HN ARG+ 115 51.43 +/-15.06 0.038% * 0.0027% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 1429 (3.97, 8.18, 123.80 ppm): 6 chemical-shift based assignments, quality = 0.763, support = 3.93, residual support = 8.62: HA LEU 28 - HN LEU 31 3.26 +/- 0.70 91.298% * 99.4662% (0.76 3.93 8.62) = 99.982% kept HA GLU- 36 - HN LEU 31 10.11 +/- 1.01 7.768% * 0.1950% (0.29 0.02 0.02) = 0.017% QA GLY 87 - HN LEU 31 19.25 +/- 1.66 0.611% * 0.2155% (0.33 0.02 0.02) = 0.001% HA LEU 28 - HN ARG+ 115 53.28 +/-17.08 0.098% * 0.0681% (0.10 0.02 0.02) = 0.000% QA GLY 87 - HN ARG+ 115 45.31 +/-12.51 0.116% * 0.0290% (0.04 0.02 0.02) = 0.000% HA GLU- 36 - HN ARG+ 115 51.70 +/-16.18 0.110% * 0.0262% (0.04 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.07 A, kept. Peak 1430 (3.83, 8.18, 123.80 ppm): 12 chemical-shift based assignments, quality = 0.901, support = 6.64, residual support = 147.4: O HA LEU 31 - HN LEU 31 2.84 +/- 0.05 80.681% * 97.2548% (0.90 10.0 6.66 147.79) = 99.756% kept HA1 GLY 64 - HN LEU 31 6.45 +/- 0.70 7.639% * 2.4822% (0.65 1.0 0.70 0.02) = 0.241% kept QB SER 113 - HN ARG+ 115 5.81 +/- 0.34 9.893% * 0.0133% (0.12 1.0 0.02 0.02) = 0.002% HD2 PRO 17 - HN LEU 31 20.47 +/- 3.08 0.601% * 0.0423% (0.39 1.0 0.02 0.02) = 0.000% QB SER 113 - HN LEU 31 42.99 +/-14.74 0.146% * 0.0992% (0.92 1.0 0.02 0.02) = 0.000% QB SER 103 - HN LEU 31 25.36 +/- 7.67 0.253% * 0.0500% (0.46 1.0 0.02 0.02) = 0.000% HA2 GLY 108 - HN LEU 31 36.67 +/-13.36 0.175% * 0.0203% (0.19 1.0 0.02 0.02) = 0.000% HA LEU 31 - HN ARG+ 115 52.64 +/-17.48 0.157% * 0.0131% (0.12 1.0 0.02 0.02) = 0.000% HA1 GLY 64 - HN ARG+ 115 53.56 +/-17.12 0.089% * 0.0095% (0.09 1.0 0.02 0.02) = 0.000% HD2 PRO 17 - HN ARG+ 115 52.11 +/-16.34 0.138% * 0.0057% (0.05 1.0 0.02 0.02) = 0.000% HA2 GLY 108 - HN ARG+ 115 22.32 +/- 1.19 0.173% * 0.0027% (0.03 1.0 0.02 0.02) = 0.000% QB SER 103 - HN ARG+ 115 33.50 +/- 2.88 0.055% * 0.0067% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 1431 (2.49, 8.18, 123.80 ppm): 10 chemical-shift based assignments, quality = 0.392, support = 4.18, residual support = 17.0: HB3 ASP- 30 - HN LEU 31 3.47 +/- 0.51 89.046% * 96.8968% (0.39 4.18 17.03) = 99.932% kept HB3 ASP- 63 - HN LEU 31 8.37 +/- 0.86 8.252% * 0.5489% (0.46 0.02 0.02) = 0.052% QB ASP- 15 - HN LEU 31 21.07 +/- 2.44 0.599% * 0.9419% (0.80 0.02 0.02) = 0.007% HB3 ASP- 54 - HN LEU 31 19.12 +/- 1.40 0.640% * 0.6839% (0.58 0.02 0.02) = 0.005% HB3 ASP- 90 - HN LEU 31 21.81 +/- 2.11 0.458% * 0.5055% (0.43 0.02 0.02) = 0.003% QB ASP- 15 - HN ARG+ 115 45.16 +/-14.26 0.253% * 0.1267% (0.11 0.02 0.02) = 0.000% HB3 ASP- 30 - HN ARG+ 115 53.12 +/-17.87 0.433% * 0.0624% (0.05 0.02 0.02) = 0.000% HB3 ASP- 63 - HN ARG+ 115 53.23 +/-16.83 0.140% * 0.0738% (0.06 0.02 0.02) = 0.000% HB3 ASP- 54 - HN ARG+ 115 55.18 +/-17.15 0.102% * 0.0920% (0.08 0.02 0.02) = 0.000% HB3 ASP- 90 - HN ARG+ 115 50.33 +/-13.48 0.077% * 0.0680% (0.06 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 1432 (8.75, 8.18, 123.80 ppm): 4 chemical-shift based assignments, quality = 0.855, support = 10.1, residual support = 121.6: T HN LYS+ 32 - HN LEU 31 2.60 +/- 0.26 98.016% * 99.8948% (0.86 10.00 10.07 121.57) = 99.999% kept HN LYS+ 20 - HN LEU 31 12.68 +/- 1.90 1.699% * 0.0809% (0.69 1.00 0.02 0.02) = 0.001% HN LYS+ 32 - HN ARG+ 115 52.35 +/-17.00 0.160% * 0.0134% (0.12 1.00 0.02 0.02) = 0.000% HN LYS+ 20 - HN ARG+ 115 52.89 +/-17.76 0.124% * 0.0109% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 1433 (0.83, 8.18, 123.80 ppm): 20 chemical-shift based assignments, quality = 0.646, support = 0.897, residual support = 0.693: HG LEU 71 - HN LEU 31 6.68 +/- 0.92 16.148% * 46.7493% (0.92 0.79 1.14) = 43.835% kept QD1 LEU 68 - HN LEU 31 4.97 +/- 1.59 36.484% * 16.7253% (0.21 1.23 0.48) = 35.433% kept QG2 ILE 79 - HN LEU 31 8.22 +/- 1.64 10.844% * 30.9651% (0.83 0.58 0.13) = 19.499% kept QD2 LEU 61 - HN LEU 31 8.85 +/- 2.18 13.464% * 0.7417% (0.58 0.02 0.02) = 0.580% kept QG2 VAL 39 - HN LEU 31 11.57 +/- 1.78 3.594% * 0.7417% (0.58 0.02 0.02) = 0.155% kept QG2 ILE 9 - HN LEU 31 12.48 +/- 1.88 3.291% * 0.6923% (0.54 0.02 0.02) = 0.132% kept QD1 ILE 9 - HN LEU 31 12.21 +/- 2.38 3.554% * 0.5482% (0.43 0.02 0.02) = 0.113% kept QG2 VAL 84 - HN LEU 31 13.70 +/- 0.78 1.871% * 1.0214% (0.80 0.02 0.02) = 0.111% kept QD2 LEU 37 - HN LEU 31 9.82 +/- 1.71 5.902% * 0.2142% (0.17 0.02 0.02) = 0.073% QG1 VAL 84 - HN LEU 31 14.72 +/- 0.96 1.443% * 0.6434% (0.50 0.02 0.02) = 0.054% QD1 ILE 9 - HN ARG+ 115 42.66 +/-14.68 0.603% * 0.0738% (0.06 0.02 0.02) = 0.003% QG2 ILE 79 - HN ARG+ 115 42.97 +/-13.99 0.265% * 0.1427% (0.11 0.02 0.02) = 0.002% QG2 ILE 9 - HN ARG+ 115 43.28 +/-14.48 0.338% * 0.0931% (0.07 0.02 0.02) = 0.002% QD2 LEU 37 - HN ARG+ 115 43.11 +/-14.69 1.008% * 0.0288% (0.02 0.02 0.02) = 0.002% QD2 LEU 61 - HN ARG+ 115 44.26 +/-13.34 0.262% * 0.0998% (0.08 0.02 0.02) = 0.002% QG2 VAL 39 - HN ARG+ 115 43.70 +/-13.36 0.242% * 0.0998% (0.08 0.02 0.02) = 0.001% QG2 VAL 84 - HN ARG+ 115 41.89 +/-12.20 0.145% * 0.1374% (0.11 0.02 0.02) = 0.001% HG LEU 71 - HN ARG+ 115 53.63 +/-17.16 0.125% * 0.1588% (0.12 0.02 0.02) = 0.001% QG1 VAL 84 - HN ARG+ 115 41.94 +/-12.38 0.139% * 0.0866% (0.07 0.02 0.02) = 0.001% QD1 LEU 68 - HN ARG+ 115 44.92 +/-14.96 0.278% * 0.0366% (0.03 0.02 0.02) = 0.001% Distance limit 4.65 A violated in 1 structures by 0.17 A, kept. Peak 1434 (0.65, 8.18, 123.80 ppm): 6 chemical-shift based assignments, quality = 0.728, support = 6.49, residual support = 147.7: QD1 LEU 31 - HN LEU 31 3.83 +/- 0.62 80.393% * 99.3961% (0.73 6.49 147.79) = 99.940% kept QD1 ILE 48 - HN LEU 31 8.40 +/- 0.99 10.170% * 0.3593% (0.86 0.02 0.02) = 0.046% QB ALA 24 - HN LEU 31 8.81 +/- 0.42 7.987% * 0.1367% (0.33 0.02 0.02) = 0.014% QD1 LEU 31 - HN ARG+ 115 43.91 +/-14.52 0.579% * 0.0412% (0.10 0.02 0.02) = 0.000% QD1 ILE 48 - HN ARG+ 115 42.84 +/-13.43 0.452% * 0.0483% (0.12 0.02 0.02) = 0.000% QB ALA 24 - HN ARG+ 115 46.36 +/-15.48 0.418% * 0.0184% (0.04 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.01 A, kept. Peak 1435 (1.84, 8.18, 123.80 ppm): 22 chemical-shift based assignments, quality = 0.839, support = 5.77, residual support = 116.1: HG2 LYS+ 32 - HN LEU 31 3.67 +/- 0.50 42.338% * 49.2258% (0.92 5.96 121.57) = 72.626% kept QB LYS+ 32 - HN LEU 31 4.87 +/- 0.19 18.441% * 34.6429% (0.62 6.25 121.57) = 22.262% kept HG LEU 35 - HN LEU 31 6.84 +/- 1.38 11.813% * 6.5371% (0.58 1.26 9.96) = 2.691% kept HB2 LEU 35 - HN LEU 31 6.70 +/- 1.28 9.589% * 4.1818% (0.58 0.81 9.96) = 1.397% kept HB2 LEU 50 - HN LEU 31 7.53 +/- 1.13 5.905% * 4.8759% (0.95 0.57 29.00) = 1.003% kept HG3 PRO 17 - HN LEU 31 19.39 +/- 3.37 1.452% * 0.1039% (0.58 0.02 0.02) = 0.005% HB2 LYS+ 58 - HN LEU 31 11.41 +/- 2.52 2.483% * 0.0476% (0.27 0.02 0.02) = 0.004% HB3 LYS+ 58 - HN LEU 31 10.17 +/- 2.23 2.938% * 0.0358% (0.20 0.02 0.02) = 0.004% HB3 MET 46 - HN LEU 31 13.02 +/- 1.00 1.031% * 0.0704% (0.39 0.02 0.02) = 0.003% QG2 THR 10 - HN LEU 31 10.85 +/- 1.92 2.457% * 0.0267% (0.15 0.02 0.02) = 0.002% HB VAL 82 - HN LEU 31 16.82 +/- 1.11 0.455% * 0.1108% (0.62 0.02 0.02) = 0.002% HG2 LYS+ 32 - HN ARG+ 115 52.13 +/-16.87 0.175% * 0.0222% (0.12 0.02 0.02) = 0.000% QB LYS+ 32 - HN ARG+ 115 46.41 +/-14.74 0.187% * 0.0149% (0.08 0.02 0.02) = 0.000% HB2 LEU 35 - HN ARG+ 115 51.95 +/-16.56 0.153% * 0.0140% (0.08 0.02 0.02) = 0.000% HG3 PRO 17 - HN ARG+ 115 52.04 +/-16.39 0.122% * 0.0140% (0.08 0.02 0.02) = 0.000% HG LEU 35 - HN ARG+ 115 52.04 +/-16.47 0.101% * 0.0140% (0.08 0.02 0.02) = 0.000% HB2 LEU 50 - HN ARG+ 115 52.50 +/-16.31 0.060% * 0.0230% (0.13 0.02 0.02) = 0.000% HB3 MET 46 - HN ARG+ 115 50.51 +/-15.31 0.076% * 0.0095% (0.05 0.02 0.02) = 0.000% HB VAL 82 - HN ARG+ 115 50.70 +/-15.01 0.044% * 0.0149% (0.08 0.02 0.02) = 0.000% QG2 THR 10 - HN ARG+ 115 43.18 +/-13.27 0.086% * 0.0036% (0.02 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN ARG+ 115 53.56 +/-16.75 0.046% * 0.0064% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ARG+ 115 53.47 +/-16.64 0.049% * 0.0048% (0.03 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 1436 (0.33, 8.18, 123.80 ppm): 2 chemical-shift based assignments, quality = 0.951, support = 7.05, residual support = 147.8: QD2 LEU 31 - HN LEU 31 3.38 +/- 0.96 99.514% * 99.9618% (0.95 7.05 147.79) = 100.000% kept QD2 LEU 31 - HN ARG+ 115 43.87 +/-13.71 0.486% * 0.0382% (0.13 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 1437 (8.18, 8.18, 123.80 ppm): 1 diagonal assignment: HN LEU 31 - HN LEU 31 (0.76) kept Peak 1438 (2.93, 8.18, 123.80 ppm): 24 chemical-shift based assignments, quality = 0.549, support = 4.32, residual support = 15.4: HB2 ASP- 30 - HN LEU 31 2.80 +/- 0.32 60.244% * 38.6066% (0.54 4.81 17.03) = 80.275% kept HG2 MET 26 - HN LEU 31 5.22 +/- 1.78 20.518% * 17.4114% (0.43 2.74 4.69) = 12.330% kept HD3 LYS+ 33 - HN LEU 31 8.12 +/- 1.25 5.522% * 21.1433% (0.86 1.66 15.60) = 4.030% kept HE2 LYS+ 33 - HN LEU 31 7.31 +/- 1.10 4.529% * 21.2205% (0.86 1.67 15.60) = 3.317% kept HE3 LYS+ 58 - HN LEU 31 13.10 +/- 3.08 1.786% * 0.2542% (0.86 0.02 0.02) = 0.016% HB2 ASP- 63 - HN LEU 31 8.98 +/- 0.82 2.392% * 0.1605% (0.54 0.02 0.02) = 0.013% HB2 ASP- 70 - HN LEU 31 10.61 +/- 1.07 1.292% * 0.1605% (0.54 0.02 0.02) = 0.007% HB2 PHE 51 - HN LEU 31 13.33 +/- 0.96 0.657% * 0.1947% (0.65 0.02 0.35) = 0.004% HB3 PHE 16 - HN LEU 31 22.27 +/- 3.03 0.241% * 0.1947% (0.65 0.02 0.02) = 0.002% HD3 ARG+ 74 - HN LEU 31 14.70 +/- 1.60 0.502% * 0.0875% (0.29 0.02 0.02) = 0.002% HB3 TYR 107 - HN LEU 31 34.80 +/-12.34 0.171% * 0.1833% (0.62 0.02 0.02) = 0.001% HB2 ASP- 55 - HN LEU 31 19.15 +/- 0.84 0.211% * 0.0967% (0.33 0.02 0.02) = 0.001% HD3 LYS+ 33 - HN ARG+ 115 51.27 +/-17.37 0.573% * 0.0342% (0.12 0.02 0.02) = 0.001% HE2 LYS+ 33 - HN ARG+ 115 52.15 +/-17.35 0.326% * 0.0342% (0.12 0.02 0.02) = 0.000% HB2 ASP- 30 - HN ARG+ 115 53.07 +/-18.03 0.290% * 0.0216% (0.07 0.02 0.02) = 0.000% HG2 MET 26 - HN ARG+ 115 54.00 +/-17.97 0.159% * 0.0171% (0.06 0.02 0.02) = 0.000% HB3 PHE 16 - HN ARG+ 115 51.71 +/-16.52 0.098% * 0.0262% (0.09 0.02 0.02) = 0.000% HB3 TYR 107 - HN ARG+ 115 25.34 +/- 1.57 0.100% * 0.0247% (0.08 0.02 0.02) = 0.000% HB2 PHE 51 - HN ARG+ 115 53.31 +/-16.24 0.070% * 0.0262% (0.09 0.02 0.02) = 0.000% HB2 ASP- 63 - HN ARG+ 115 53.18 +/-16.82 0.079% * 0.0216% (0.07 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN ARG+ 115 54.05 +/-16.85 0.047% * 0.0342% (0.12 0.02 0.02) = 0.000% HB2 ASP- 70 - HN ARG+ 115 55.29 +/-17.84 0.053% * 0.0216% (0.07 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN ARG+ 115 56.01 +/-18.87 0.083% * 0.0118% (0.04 0.02 0.02) = 0.000% HB2 ASP- 55 - HN ARG+ 115 54.53 +/-16.23 0.058% * 0.0130% (0.04 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 1439 (1.10, 8.18, 123.80 ppm): 14 chemical-shift based assignments, quality = 0.953, support = 6.04, residual support = 121.5: HG3 LYS+ 32 - HN LEU 31 4.83 +/- 0.42 61.445% * 98.9686% (0.95 6.05 121.57) = 99.926% kept HG3 LYS+ 20 - HN LEU 31 11.63 +/- 1.92 6.442% * 0.2734% (0.80 0.02 0.02) = 0.029% QG2 THR 10 - HN LEU 31 10.85 +/- 1.92 7.343% * 0.0898% (0.26 0.02 0.02) = 0.011% QG2 THR 11 - HN LEU 31 15.48 +/- 1.52 2.091% * 0.3021% (0.88 0.02 0.02) = 0.010% QB ALA 81 - HN LEU 31 9.92 +/- 1.72 8.619% * 0.0729% (0.21 0.02 0.02) = 0.010% HB3 LYS+ 20 - HN LEU 31 11.30 +/- 1.94 5.545% * 0.0816% (0.24 0.02 0.02) = 0.007% QG2 THR 2 - HN LEU 31 11.27 +/- 1.25 5.749% * 0.0505% (0.15 0.02 0.02) = 0.005% HG3 LYS+ 32 - HN ARG+ 115 52.30 +/-16.81 0.371% * 0.0440% (0.13 0.02 0.02) = 0.000% QG2 THR 11 - HN ARG+ 115 42.72 +/-13.53 0.375% * 0.0407% (0.12 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN ARG+ 115 52.38 +/-17.29 0.333% * 0.0368% (0.11 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN ARG+ 115 52.31 +/-17.83 0.429% * 0.0110% (0.03 0.02 0.02) = 0.000% QB ALA 81 - HN ARG+ 115 42.56 +/-13.24 0.414% * 0.0098% (0.03 0.02 0.02) = 0.000% QG2 THR 10 - HN ARG+ 115 43.18 +/-13.27 0.333% * 0.0121% (0.04 0.02 0.02) = 0.000% QG2 THR 2 - HN ARG+ 115 47.26 +/-15.97 0.511% * 0.0068% (0.02 0.02 0.02) = 0.000% Distance limit 5.28 A violated in 0 structures by 0.01 A, kept. Peak 1440 (7.69, 8.18, 123.80 ppm): 8 chemical-shift based assignments, quality = 0.577, support = 5.06, residual support = 15.6: T HN LYS+ 33 - HN LEU 31 3.93 +/- 0.49 80.944% * 97.6747% (0.58 10.00 5.07 15.60) = 99.779% kept HN GLY 72 - HN LEU 31 9.22 +/- 1.04 8.281% * 1.6117% (0.17 1.00 1.14 0.68) = 0.168% kept HN VAL 73 - HN LEU 31 9.81 +/- 1.07 6.363% * 0.6372% (0.83 1.00 0.09 1.13) = 0.051% HN THR 42 - HN LEU 31 12.77 +/- 1.24 3.324% * 0.0359% (0.21 1.00 0.02 0.02) = 0.002% HN LYS+ 33 - HN ARG+ 115 51.95 +/-16.98 0.481% * 0.0131% (0.08 1.00 0.02 0.02) = 0.000% HN VAL 73 - HN ARG+ 115 54.00 +/-17.56 0.201% * 0.0188% (0.11 1.00 0.02 0.02) = 0.000% HN THR 42 - HN ARG+ 115 51.37 +/-16.30 0.251% * 0.0048% (0.03 1.00 0.02 0.02) = 0.000% HN GLY 72 - HN ARG+ 115 54.09 +/-17.71 0.156% * 0.0038% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 1441 (4.36, 8.18, 123.80 ppm): 18 chemical-shift based assignments, quality = 0.419, support = 4.02, residual support = 8.75: HA ASN 29 - HN LEU 31 4.56 +/- 0.60 42.804% * 69.9028% (0.33 4.75 10.52) = 82.933% kept HB2 SER 67 - HN LEU 31 6.21 +/- 2.01 28.857% * 20.1238% (0.90 0.49 0.13) = 16.096% kept HA LYS+ 66 - HN LEU 31 8.50 +/- 1.16 7.928% * 1.4623% (0.27 0.12 0.02) = 0.321% kept HA LYS+ 58 - HN LEU 31 12.14 +/- 2.36 2.978% * 3.2061% (0.58 0.12 0.02) = 0.265% kept HA ASP- 70 - HN LEU 31 12.03 +/- 0.64 2.280% * 2.7598% (0.17 0.37 0.02) = 0.174% kept HA VAL 4 - HN LEU 31 9.38 +/- 0.71 4.833% * 0.7970% (0.88 0.02 0.02) = 0.107% kept HA ALA 65 - HN LEU 31 9.51 +/- 0.53 4.646% * 0.6269% (0.69 0.02 0.02) = 0.081% HA LYS+ 69 - HN LEU 31 10.92 +/- 0.72 3.141% * 0.1922% (0.21 0.02 0.02) = 0.017% HA ARG+ 110 - HN LEU 31 40.48 +/-14.65 0.315% * 0.3871% (0.43 0.02 0.02) = 0.003% HA ARG+ 110 - HN ARG+ 115 16.22 +/- 0.80 0.973% * 0.0521% (0.06 0.02 0.02) = 0.001% HA VAL 4 - HN ARG+ 115 55.12 +/-18.95 0.258% * 0.1072% (0.12 0.02 0.02) = 0.001% HA ASN 29 - HN ARG+ 115 52.91 +/-16.94 0.339% * 0.0396% (0.04 0.02 0.02) = 0.000% HA ALA 65 - HN ARG+ 115 54.86 +/-17.53 0.145% * 0.0843% (0.09 0.02 0.02) = 0.000% HB2 SER 67 - HN ARG+ 115 54.55 +/-17.16 0.100% * 0.1099% (0.12 0.02 0.02) = 0.000% HA LYS+ 58 - HN ARG+ 115 53.34 +/-16.21 0.095% * 0.0705% (0.08 0.02 0.02) = 0.000% HA LYS+ 66 - HN ARG+ 115 54.83 +/-17.57 0.109% * 0.0323% (0.04 0.02 0.02) = 0.000% HA LYS+ 69 - HN ARG+ 115 55.61 +/-18.34 0.106% * 0.0259% (0.03 0.02 0.02) = 0.000% HA ASP- 70 - HN ARG+ 115 55.73 +/-18.23 0.095% * 0.0203% (0.02 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.06 A, kept. Peak 1442 (5.15, 8.12, 120.47 ppm): 6 chemical-shift based assignments, quality = 0.865, support = 4.12, residual support = 27.7: O HA LEU 7 - HN GLU- 8 2.40 +/- 0.12 94.206% * 99.8268% (0.87 10.0 4.12 27.73) = 99.997% kept HA PHE 51 - HN GLU- 8 9.87 +/- 1.50 1.766% * 0.0966% (0.84 1.0 0.02 0.02) = 0.002% HA PHE 51 - HN LEU 71 9.11 +/- 1.56 2.232% * 0.0241% (0.21 1.0 0.02 0.02) = 0.001% HA THR 11 - HN GLU- 8 10.84 +/- 0.51 1.069% * 0.0220% (0.19 1.0 0.02 0.02) = 0.000% HA LEU 7 - HN LEU 71 13.53 +/- 0.85 0.566% * 0.0249% (0.22 1.0 0.02 0.02) = 0.000% HA THR 11 - HN LEU 71 20.72 +/- 1.41 0.161% * 0.0055% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 1443 (5.69, 8.12, 120.47 ppm): 2 chemical-shift based assignments, quality = 0.89, support = 3.0, residual support = 8.83: HA ARG+ 78 - HN GLU- 8 4.21 +/- 1.66 88.918% * 99.8337% (0.89 3.00 8.84) = 99.979% kept HA ARG+ 78 - HN LEU 71 13.29 +/- 1.41 11.082% * 0.1663% (0.22 0.02 0.02) = 0.021% Distance limit 3.88 A violated in 5 structures by 0.90 A, kept. Peak 1444 (1.37, 8.12, 120.47 ppm): 18 chemical-shift based assignments, quality = 0.81, support = 3.89, residual support = 23.7: HB3 LEU 7 - HN GLU- 8 3.17 +/- 0.56 44.305% * 55.1066% (0.84 4.25 27.73) = 84.167% kept QG2 THR 10 - HN GLU- 8 5.55 +/- 0.91 10.302% * 27.2798% (0.92 1.92 2.16) = 9.689% kept HB2 LYS+ 20 - HN GLU- 8 5.56 +/- 0.97 10.890% * 11.2994% (0.30 2.45 1.97) = 4.242% kept HG LEU 28 - HN LEU 71 5.75 +/- 1.19 11.312% * 4.1658% (0.23 1.16 4.37) = 1.624% kept HB3 LEU 28 - HN LEU 71 6.25 +/- 0.82 8.240% * 0.8641% (0.07 0.75 4.37) = 0.245% kept QG LYS+ 109 - HN LEU 71 35.69 +/-13.81 6.191% * 0.0483% (0.16 0.02 0.02) = 0.010% HG LEU 28 - HN GLU- 8 14.74 +/- 2.34 0.547% * 0.2883% (0.93 0.02 0.02) = 0.005% HB2 ARG+ 74 - HN GLU- 8 9.47 +/- 0.95 2.088% * 0.0523% (0.17 0.02 0.02) = 0.004% HG3 ARG+ 47 - HN GLU- 8 14.57 +/- 2.09 0.538% * 0.1933% (0.62 0.02 0.02) = 0.004% HB3 LEU 7 - HN LEU 71 12.05 +/- 0.95 1.010% * 0.0648% (0.21 0.02 0.02) = 0.002% QG2 THR 10 - HN LEU 71 12.92 +/- 1.26 0.799% * 0.0710% (0.23 0.02 0.02) = 0.002% HB3 LEU 28 - HN GLU- 8 16.17 +/- 2.04 0.409% * 0.0922% (0.30 0.02 0.02) = 0.001% HB2 ARG+ 74 - HN LEU 71 9.22 +/- 0.94 2.296% * 0.0131% (0.04 0.02 0.02) = 0.001% QG LYS+ 109 - HN GLU- 8 34.87 +/-12.42 0.147% * 0.1933% (0.62 0.02 0.02) = 0.001% HG3 ARG+ 47 - HN LEU 71 17.84 +/- 1.21 0.285% * 0.0483% (0.16 0.02 0.02) = 0.000% HB2 LYS+ 20 - HN LEU 71 15.07 +/- 1.62 0.559% * 0.0230% (0.07 0.02 0.02) = 0.000% QG LYS+ 119 - HN GLU- 8 58.79 +/-17.74 0.056% * 0.1572% (0.51 0.02 0.02) = 0.000% QG LYS+ 119 - HN LEU 71 60.15 +/-17.24 0.025% * 0.0393% (0.13 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 1445 (1.86, 8.12, 120.47 ppm): 22 chemical-shift based assignments, quality = 0.251, support = 3.05, residual support = 7.9: HB2 LYS+ 69 - HN LEU 71 4.71 +/- 0.41 29.503% * 48.8769% (0.22 3.85 9.68) = 73.596% kept HB2 LYS+ 58 - HN LEU 71 5.99 +/- 2.25 21.216% * 14.9402% (0.24 1.10 4.35) = 16.178% kept HG3 PRO 17 - HN GLU- 8 8.65 +/- 2.57 6.827% * 15.0305% (0.74 0.36 0.02) = 5.237% kept HB2 LEU 50 - HN GLU- 8 8.90 +/- 2.19 9.659% * 6.6241% (0.19 0.61 2.11) = 3.265% kept QB LYS+ 32 - HN LEU 71 9.85 +/- 0.95 3.353% * 3.3869% (0.18 0.34 0.22) = 0.580% kept HB2 LEU 50 - HN LEU 71 7.83 +/- 1.61 9.184% * 0.6716% (0.05 0.25 0.12) = 0.315% kept HB VAL 82 - HN GLU- 8 12.81 +/- 1.48 1.603% * 3.3488% (0.70 0.08 0.02) = 0.274% kept QB GLU- 98 - HN GLU- 8 21.38 +/- 7.04 3.495% * 0.7116% (0.62 0.02 0.02) = 0.127% kept HB2 LYS+ 58 - HN GLU- 8 13.72 +/- 1.82 1.564% * 1.0903% (0.96 0.02 0.02) = 0.087% QB LYS+ 32 - HN GLU- 8 12.78 +/- 2.67 2.117% * 0.7988% (0.70 0.02 0.02) = 0.086% QB GLU- 60 - HN GLU- 8 13.55 +/- 1.43 1.338% * 1.0406% (0.91 0.02 0.02) = 0.071% HB VAL 39 - HN GLU- 8 14.78 +/- 4.01 1.588% * 0.5354% (0.47 0.02 0.02) = 0.043% QB GLU- 60 - HN LEU 71 10.12 +/- 1.27 3.093% * 0.2600% (0.23 0.02 0.02) = 0.041% HB2 LYS+ 69 - HN GLU- 8 15.78 +/- 1.18 0.787% * 1.0154% (0.89 0.02 0.02) = 0.041% QB GLU- 89 - HN GLU- 8 14.55 +/- 1.16 0.965% * 0.4522% (0.40 0.02 0.02) = 0.022% QB GLU- 101 - HN GLU- 8 23.84 +/- 7.25 0.883% * 0.3058% (0.27 0.02 0.02) = 0.014% QB GLU- 98 - HN LEU 71 24.22 +/- 6.46 0.689% * 0.1778% (0.16 0.02 0.02) = 0.006% HG3 PRO 17 - HN LEU 71 20.09 +/- 2.98 0.544% * 0.2101% (0.18 0.02 0.02) = 0.006% HB VAL 39 - HN LEU 71 18.67 +/- 2.21 0.538% * 0.1338% (0.12 0.02 0.02) = 0.004% HB VAL 82 - HN LEU 71 20.59 +/- 1.56 0.345% * 0.1996% (0.18 0.02 0.02) = 0.004% QB GLU- 89 - HN LEU 71 21.69 +/- 3.41 0.354% * 0.1130% (0.10 0.02 0.02) = 0.002% QB GLU- 101 - HN LEU 71 25.81 +/- 7.42 0.355% * 0.0764% (0.07 0.02 0.02) = 0.001% Distance limit 3.55 A violated in 0 structures by 0.61 A, kept. Peak 1446 (0.83, 8.12, 120.47 ppm): 18 chemical-shift based assignments, quality = 0.409, support = 5.07, residual support = 80.6: HG LEU 71 - HN LEU 71 3.43 +/- 0.62 30.864% * 25.5460% (0.22 7.85 181.03) = 41.835% kept QG2 ILE 9 - HN GLU- 8 5.05 +/- 1.58 19.429% * 21.6868% (0.47 3.16 7.33) = 22.358% kept QG2 ILE 79 - HN GLU- 8 5.47 +/- 1.27 11.976% * 33.2564% (0.77 2.94 7.90) = 21.134% kept QD1 ILE 9 - HN GLU- 8 5.35 +/- 1.48 15.807% * 15.4471% (0.36 2.92 7.33) = 12.956% kept QD1 LEU 68 - HN LEU 71 5.09 +/- 0.78 11.304% * 2.7814% (0.04 4.51 33.86) = 1.668% kept QD2 LEU 61 - HN GLU- 8 14.02 +/- 3.09 0.903% * 0.1938% (0.66 0.02 0.02) = 0.009% QD2 LEU 61 - HN LEU 71 10.08 +/- 3.03 3.374% * 0.0484% (0.17 0.02 0.29) = 0.009% QG2 VAL 84 - HN GLU- 8 13.49 +/- 1.37 0.603% * 0.2156% (0.74 0.02 0.02) = 0.007% QG2 VAL 39 - HN GLU- 8 12.85 +/- 3.61 0.781% * 0.1484% (0.51 0.02 0.02) = 0.006% HG LEU 71 - HN GLU- 8 15.02 +/- 1.07 0.387% * 0.2604% (0.89 0.02 0.02) = 0.005% QG2 ILE 79 - HN LEU 71 10.45 +/- 1.97 1.295% * 0.0565% (0.19 0.02 0.02) = 0.004% QD1 LEU 68 - HN GLU- 8 9.83 +/- 0.97 1.329% * 0.0494% (0.17 0.02 0.02) = 0.003% QG1 VAL 84 - HN GLU- 8 15.17 +/- 1.42 0.389% * 0.1265% (0.43 0.02 0.02) = 0.003% QG2 VAL 84 - HN LEU 71 17.03 +/- 0.88 0.239% * 0.0539% (0.18 0.02 0.02) = 0.001% QG2 ILE 9 - HN LEU 71 14.70 +/- 2.07 0.362% * 0.0343% (0.12 0.02 0.02) = 0.001% QG2 VAL 39 - HN LEU 71 16.65 +/- 1.93 0.324% * 0.0371% (0.13 0.02 0.02) = 0.001% QD1 ILE 9 - HN LEU 71 14.84 +/- 2.16 0.448% * 0.0265% (0.09 0.02 0.02) = 0.001% QG1 VAL 84 - HN LEU 71 18.30 +/- 1.22 0.187% * 0.0316% (0.11 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 1447 (9.18, 8.12, 120.47 ppm): 2 chemical-shift based assignments, quality = 0.772, support = 3.66, residual support = 7.9: T HN ILE 79 - HN GLU- 8 4.30 +/- 1.55 89.783% * 99.7507% (0.77 10.00 3.66 7.90) = 99.972% kept T HN ILE 79 - HN LEU 71 13.39 +/- 1.31 10.217% * 0.2493% (0.19 10.00 0.02 0.02) = 0.028% Distance limit 4.58 A violated in 2 structures by 0.55 A, kept. Peak 1448 (5.02, 8.12, 120.47 ppm): 4 chemical-shift based assignments, quality = 0.241, support = 2.74, residual support = 2.74: O HA GLU- 8 - HN GLU- 8 2.89 +/- 0.04 96.947% * 99.5583% (0.24 10.0 2.74 2.74) = 99.992% kept HA PHE 16 - HN GLU- 8 10.84 +/- 1.94 2.240% * 0.3335% (0.81 1.0 0.02 0.02) = 0.008% HA PHE 16 - HN LEU 71 22.50 +/- 2.89 0.258% * 0.0833% (0.20 1.0 0.02 0.02) = 0.000% HA GLU- 8 - HN LEU 71 16.45 +/- 1.09 0.555% * 0.0249% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 1449 (1.71, 8.12, 120.47 ppm): 18 chemical-shift based assignments, quality = 0.312, support = 2.29, residual support = 3.22: QG2 THR 10 - HN GLU- 8 5.55 +/- 0.91 31.265% * 51.5065% (0.41 1.92 2.16) = 50.837% kept HB3 LYS+ 58 - HN LEU 71 5.41 +/- 2.34 41.319% * 37.3178% (0.21 2.71 4.35) = 48.677% kept QD LYS+ 109 - HN LEU 71 35.68 +/-14.09 11.734% * 0.3155% (0.24 0.02 0.02) = 0.117% kept HB VAL 4 - HN GLU- 8 11.73 +/- 0.65 2.628% * 1.2596% (0.96 0.02 0.02) = 0.104% kept HB3 LYS+ 58 - HN GLU- 8 12.74 +/- 1.58 2.334% * 1.1032% (0.84 0.02 0.02) = 0.081% HG LEU 37 - HN GLU- 8 15.32 +/- 2.04 1.525% * 1.0109% (0.77 0.02 0.02) = 0.049% QB LYS+ 92 - HN GLU- 8 18.30 +/- 3.64 0.869% * 1.2374% (0.95 0.02 0.02) = 0.034% HD2 LYS+ 33 - HN GLU- 8 16.11 +/- 2.71 1.123% * 0.9167% (0.70 0.02 0.02) = 0.032% HB VAL 4 - HN LEU 71 12.61 +/- 0.89 2.160% * 0.3148% (0.24 0.02 0.02) = 0.021% QD LYS+ 109 - HN GLU- 8 34.87 +/-12.77 0.262% * 1.2624% (0.96 0.02 0.02) = 0.010% HD2 LYS+ 33 - HN LEU 71 15.20 +/- 1.21 1.208% * 0.2291% (0.18 0.02 0.02) = 0.009% QG2 THR 10 - HN LEU 71 12.92 +/- 1.26 1.966% * 0.1341% (0.10 0.02 0.02) = 0.008% HG LEU 37 - HN LEU 71 18.06 +/- 2.07 0.877% * 0.2526% (0.19 0.02 0.02) = 0.007% QB LYS+ 92 - HN LEU 71 23.43 +/- 4.87 0.430% * 0.3092% (0.24 0.02 0.02) = 0.004% QB LYS+ 120 - HN GLU- 8 60.27 +/-17.92 0.113% * 1.1322% (0.87 0.02 0.02) = 0.004% QB LYS+ 119 - HN GLU- 8 57.44 +/-17.56 0.096% * 1.1322% (0.87 0.02 0.02) = 0.003% QB LYS+ 119 - HN LEU 71 58.76 +/-17.08 0.046% * 0.2829% (0.22 0.02 0.02) = 0.000% QB LYS+ 120 - HN LEU 71 61.55 +/-17.61 0.044% * 0.2829% (0.22 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 1 structures by 0.42 A, kept. Peak 1450 (2.07, 8.12, 120.47 ppm): 14 chemical-shift based assignments, quality = 0.454, support = 0.359, residual support = 0.709: HB2 LEU 31 - HN LEU 71 7.76 +/- 1.00 19.819% * 24.7794% (0.24 0.48 1.14) = 59.435% kept HB2 GLN 56 - HN GLU- 8 14.03 +/- 1.84 4.157% * 48.5681% (0.93 0.24 0.02) = 24.436% kept HG3 GLN 49 - HN GLU- 8 12.16 +/- 1.30 4.884% * 8.9487% (0.21 0.19 0.02) = 5.289% kept HB VAL 38 - HN GLU- 8 12.55 +/- 4.37 7.765% * 4.0944% (0.95 0.02 0.02) = 3.848% kept HB2 LEU 31 - HN GLU- 8 11.75 +/- 1.86 5.757% * 4.0944% (0.95 0.02 0.02) = 2.853% kept HB VAL 43 - HN GLU- 8 16.63 +/- 2.37 1.949% * 3.4890% (0.81 0.02 0.02) = 0.823% kept HB2 GLN 56 - HN LEU 71 11.82 +/- 2.43 6.272% * 1.0074% (0.23 0.02 0.02) = 0.765% kept HB2 LEU 28 - HN LEU 71 6.76 +/- 1.39 26.936% * 0.1828% (0.04 0.02 4.37) = 0.596% kept HG3 GLN 56 - HN GLU- 8 14.09 +/- 1.81 4.430% * 1.0416% (0.24 0.02 0.02) = 0.558% kept HG3 GLN 49 - HN LEU 71 12.93 +/- 1.63 4.691% * 0.9073% (0.05 0.08 0.02) = 0.515% kept HB VAL 38 - HN LEU 71 15.96 +/- 1.69 2.407% * 1.0232% (0.24 0.02 0.02) = 0.298% kept HG3 GLN 56 - HN LEU 71 12.11 +/- 2.91 7.223% * 0.2603% (0.06 0.02 0.02) = 0.228% kept HB VAL 43 - HN LEU 71 17.33 +/- 1.39 1.714% * 0.8719% (0.20 0.02 0.02) = 0.181% kept HB2 LEU 28 - HN GLU- 8 16.37 +/- 2.28 1.997% * 0.7315% (0.17 0.02 0.02) = 0.177% kept Distance limit 4.67 A violated in 7 structures by 1.23 A, kept. Not enough support, support cutoff is 0.39 Peak unassigned. Peak 1451 (2.32, 8.12, 120.47 ppm): 4 chemical-shift based assignments, quality = 0.406, support = 0.02, residual support = 0.02: HG2 GLN 56 - HN GLU- 8 14.88 +/- 2.04 19.401% * 55.9562% (0.62 0.02 0.02) = 50.583% kept HG2 GLN 56 - HN LEU 71 12.30 +/- 2.84 34.995% * 13.9838% (0.16 0.02 0.02) = 22.801% kept HG2 GLU- 60 - HN GLU- 8 15.63 +/- 2.07 16.472% * 24.0498% (0.27 0.02 0.02) = 18.458% kept HG2 GLU- 60 - HN LEU 71 12.59 +/- 1.21 29.132% * 6.0102% (0.07 0.02 0.02) = 8.158% kept Distance limit 4.78 A violated in 20 structures by 5.18 A, eliminated. Peak unassigned. Peak 1452 (1.09, 8.12, 120.47 ppm): 10 chemical-shift based assignments, quality = 0.366, support = 1.34, residual support = 1.77: QG2 THR 10 - HN GLU- 8 5.55 +/- 0.91 33.932% * 34.1958% (0.25 1.92 2.16) = 49.189% kept HG3 LYS+ 20 - HN GLU- 8 6.32 +/- 1.02 26.511% * 31.7289% (0.47 0.94 1.97) = 35.658% kept QB ALA 81 - HN GLU- 8 7.71 +/- 1.09 13.799% * 16.5263% (0.51 0.45 0.02) = 9.667% kept QG2 THR 11 - HN GLU- 8 8.95 +/- 1.01 9.206% * 10.7958% (0.59 0.26 0.02) = 4.213% kept HG3 LYS+ 32 - HN LEU 71 10.64 +/- 1.24 5.328% * 4.9360% (0.20 0.34 0.22) = 1.115% kept HG3 LYS+ 32 - HN GLU- 8 15.44 +/- 3.01 2.049% * 1.1641% (0.81 0.02 0.02) = 0.101% kept QB ALA 81 - HN LEU 71 13.60 +/- 1.32 2.788% * 0.1832% (0.13 0.02 0.02) = 0.022% QG2 THR 10 - HN LEU 71 12.92 +/- 1.26 3.534% * 0.0891% (0.06 0.02 0.02) = 0.013% HG3 LYS+ 20 - HN LEU 71 15.99 +/- 2.00 1.701% * 0.1695% (0.12 0.02 0.02) = 0.012% QG2 THR 11 - HN LEU 71 17.96 +/- 1.38 1.154% * 0.2113% (0.15 0.02 0.02) = 0.010% Distance limit 4.97 A violated in 0 structures by 0.11 A, kept. Peak 1453 (8.11, 8.12, 120.47 ppm): 2 diagonal assignments: HN GLU- 8 - HN GLU- 8 (0.91) kept HN LEU 71 - HN LEU 71 (0.11) kept Peak 1454 (3.87, 8.12, 120.47 ppm): 20 chemical-shift based assignments, quality = 0.234, support = 7.54, residual support = 33.8: HA LEU 68 - HN LEU 71 3.23 +/- 0.42 63.649% * 58.6762% (0.23 8.04 33.86) = 84.983% kept HB3 SER 67 - HN LEU 71 5.24 +/- 0.37 18.273% * 35.8430% (0.24 4.75 33.40) = 14.904% kept HA VAL 39 - HN GLU- 8 14.75 +/- 4.99 1.591% * 0.5588% (0.89 0.02 0.02) = 0.020% HA LEU 68 - HN GLU- 8 11.97 +/- 0.85 1.480% * 0.5842% (0.93 0.02 0.02) = 0.020% HA VAL 38 - HN GLU- 8 14.25 +/- 4.11 1.767% * 0.2489% (0.40 0.02 0.02) = 0.010% HB3 SER 67 - HN GLU- 8 16.15 +/- 1.26 0.686% * 0.6040% (0.96 0.02 0.02) = 0.009% QB SER 95 - HN LEU 71 23.27 +/- 6.82 2.876% * 0.1312% (0.21 0.02 0.02) = 0.009% QB SER 95 - HN GLU- 8 20.35 +/- 5.72 0.678% * 0.5251% (0.84 0.02 0.02) = 0.008% HB THR 41 - HN GLU- 8 17.09 +/- 2.25 0.634% * 0.5251% (0.84 0.02 0.02) = 0.008% HD2 PRO 17 - HN GLU- 8 9.79 +/- 2.05 3.014% * 0.0934% (0.15 0.02 0.02) = 0.006% HA LYS+ 33 - HN GLU- 8 15.10 +/- 1.81 0.884% * 0.2947% (0.47 0.02 0.02) = 0.006% HA1 GLY 108 - HN LEU 71 38.36 +/-14.19 1.585% * 0.1510% (0.24 0.02 0.02) = 0.005% HB3 SER 45 - HN GLU- 8 19.31 +/- 1.62 0.332% * 0.5842% (0.93 0.02 0.02) = 0.004% HA1 GLY 108 - HN GLU- 8 37.28 +/-13.27 0.167% * 0.6040% (0.96 0.02 0.02) = 0.002% HA LYS+ 33 - HN LEU 71 14.58 +/- 0.80 0.809% * 0.0736% (0.12 0.02 0.02) = 0.001% HA VAL 39 - HN LEU 71 19.80 +/- 2.00 0.347% * 0.1397% (0.22 0.02 0.02) = 0.001% HB THR 41 - HN LEU 71 21.26 +/- 2.98 0.314% * 0.1312% (0.21 0.02 0.02) = 0.001% HA VAL 38 - HN LEU 71 18.55 +/- 1.76 0.423% * 0.0622% (0.10 0.02 0.02) = 0.001% HB3 SER 45 - HN LEU 71 23.70 +/- 1.21 0.177% * 0.1460% (0.23 0.02 0.02) = 0.001% HD2 PRO 17 - HN LEU 71 21.68 +/- 3.10 0.314% * 0.0233% (0.04 0.02 0.02) = 0.000% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 1456 (8.90, 8.12, 120.47 ppm): 4 chemical-shift based assignments, quality = 0.329, support = 3.91, residual support = 27.7: T HN LEU 7 - HN GLU- 8 4.44 +/- 0.12 92.978% * 99.4248% (0.33 10.00 3.91 27.73) = 99.984% kept T HN LEU 7 - HN LEU 71 13.35 +/- 0.72 3.576% * 0.2485% (0.08 10.00 0.02 0.02) = 0.010% HN VAL 43 - HN GLU- 8 16.56 +/- 1.63 2.033% * 0.2614% (0.87 1.00 0.02 0.02) = 0.006% HN VAL 43 - HN LEU 71 18.25 +/- 1.21 1.413% * 0.0653% (0.22 1.00 0.02 0.02) = 0.001% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 1457 (4.51, 8.44, 121.67 ppm): 22 chemical-shift based assignments, quality = 0.162, support = 3.34, residual support = 11.9: O HA THR 14 - HN ASP- 15 2.37 +/- 0.14 51.665% * 71.5264% (0.16 10.0 3.38 12.03) = 90.951% kept HB THR 11 - HN ALA 13 4.16 +/- 1.01 16.673% * 15.8920% (0.23 1.0 3.09 5.57) = 6.521% kept HA THR 14 - HN ALA 13 4.52 +/- 0.46 8.451% * 10.4454% (0.15 1.0 3.11 29.20) = 2.173% kept HA ASP- 90 - HN ALA 13 8.27 +/- 2.75 12.778% * 1.0714% (0.10 1.0 0.46 0.02) = 0.337% kept HB THR 11 - HN ASP- 15 7.35 +/- 1.74 3.437% * 0.1096% (0.24 1.0 0.02 0.02) = 0.009% HA ASP- 90 - HN ASP- 15 10.88 +/- 3.84 1.590% * 0.0496% (0.11 1.0 0.02 0.33) = 0.002% HA ASP- 93 - HN ASP- 15 15.74 +/- 4.79 0.510% * 0.1021% (0.23 1.0 0.02 0.02) = 0.001% HA PHE 91 - HN ALA 13 10.71 +/- 2.35 0.921% * 0.0389% (0.09 1.0 0.02 0.02) = 0.001% HA PHE 91 - HN ASP- 15 12.56 +/- 4.20 0.754% * 0.0415% (0.09 1.0 0.02 0.02) = 0.001% HA SER 45 - HN ALA 13 11.57 +/- 1.81 0.711% * 0.0426% (0.09 1.0 0.02 0.02) = 0.001% HA ASP- 93 - HN ALA 13 14.57 +/- 2.61 0.301% * 0.0958% (0.21 1.0 0.02 0.02) = 0.001% HA MET 96 - HN ASP- 15 20.70 +/- 5.85 0.218% * 0.0924% (0.20 1.0 0.02 0.02) = 0.000% HA THR 62 - HN ASP- 15 23.09 +/- 3.96 0.414% * 0.0341% (0.08 1.0 0.02 0.02) = 0.000% HA LYS+ 20 - HN ALA 13 14.68 +/- 1.63 0.263% * 0.0465% (0.10 1.0 0.02 0.02) = 0.000% HA LYS+ 20 - HN ASP- 15 14.97 +/- 0.86 0.216% * 0.0496% (0.11 1.0 0.02 0.02) = 0.000% HA SER 45 - HN ASP- 15 16.69 +/- 2.31 0.235% * 0.0455% (0.10 1.0 0.02 0.02) = 0.000% HA MET 96 - HN ALA 13 19.64 +/- 3.56 0.122% * 0.0866% (0.19 1.0 0.02 0.02) = 0.000% HA THR 41 - HN ALA 13 14.79 +/- 3.48 0.355% * 0.0205% (0.05 1.0 0.02 0.02) = 0.000% HA PRO 23 - HN ALA 13 22.59 +/- 1.50 0.066% * 0.0753% (0.17 1.0 0.02 0.02) = 0.000% HA THR 62 - HN ALA 13 19.61 +/- 2.54 0.136% * 0.0320% (0.07 1.0 0.02 0.02) = 0.000% HA PRO 23 - HN ASP- 15 23.79 +/- 1.15 0.054% * 0.0803% (0.18 1.0 0.02 0.02) = 0.000% HA THR 41 - HN ASP- 15 19.15 +/- 3.62 0.130% * 0.0219% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 1458 (2.47, 8.44, 121.67 ppm): 8 chemical-shift based assignments, quality = 0.226, support = 4.31, residual support = 6.62: O QB ASP- 15 - HN ASP- 15 2.36 +/- 0.23 75.802% * 90.8856% (0.23 10.0 4.33 6.66) = 99.318% kept HB3 ASP- 90 - HN ASP- 15 10.24 +/- 4.13 6.617% * 4.9484% (0.24 1.0 1.04 0.33) = 0.472% kept QB ASP- 15 - HN ALA 13 7.45 +/- 0.53 2.940% * 3.4771% (0.21 1.0 0.82 0.02) = 0.147% kept HB3 ASP- 90 - HN ALA 13 7.75 +/- 2.57 9.259% * 0.4556% (0.22 1.0 0.10 0.02) = 0.061% HB3 ASP- 83 - HN ALA 13 7.19 +/- 1.57 4.302% * 0.0206% (0.05 1.0 0.02 0.02) = 0.001% HB3 ASP- 54 - HN ASP- 15 20.32 +/- 2.64 0.190% * 0.0985% (0.24 1.0 0.02 0.02) = 0.000% HB3 ASP- 83 - HN ASP- 15 12.19 +/- 1.94 0.767% * 0.0219% (0.05 1.0 0.02 0.02) = 0.000% HB3 ASP- 54 - HN ALA 13 21.12 +/- 1.82 0.122% * 0.0924% (0.23 1.0 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 1459 (8.42, 8.44, 121.67 ppm): 2 diagonal assignments: HN ALA 13 - HN ALA 13 (0.23) kept HN ASP- 15 - HN ASP- 15 (0.05) kept Peak 1460 (7.63, 8.44, 121.67 ppm): 8 chemical-shift based assignments, quality = 0.243, support = 7.12, residual support = 38.2: T HN PHE 16 - HN ASP- 15 2.38 +/- 0.38 80.651% * 60.2547% (0.24 10.00 7.35 39.69) = 96.145% kept T HN PHE 16 - HN ALA 13 7.08 +/- 0.67 4.247% * 36.3544% (0.23 10.00 1.29 0.02) = 3.055% kept HD21 ASN 88 - HN ALA 13 6.02 +/- 1.73 12.249% * 3.2936% (0.20 1.00 1.34 7.34) = 0.798% kept HD21 ASN 88 - HN ASP- 15 10.33 +/- 2.29 2.078% * 0.0524% (0.21 1.00 0.02 0.02) = 0.002% HN TYR 77 - HN ASP- 15 17.34 +/- 2.02 0.276% * 0.0151% (0.06 1.00 0.02 0.02) = 0.000% HN TYR 77 - HN ALA 13 17.84 +/- 1.56 0.238% * 0.0141% (0.06 1.00 0.02 0.02) = 0.000% HN ASP- 75 - HN ASP- 15 21.44 +/- 2.15 0.138% * 0.0082% (0.03 1.00 0.02 0.02) = 0.000% HN ASP- 75 - HN ALA 13 21.93 +/- 1.69 0.123% * 0.0077% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 1461 (1.13, 8.44, 121.67 ppm): 16 chemical-shift based assignments, quality = 0.225, support = 4.02, residual support = 16.0: QG2 THR 14 - HN ASP- 15 3.20 +/- 0.84 36.240% * 56.0120% (0.24 4.64 12.03) = 69.100% kept QG2 THR 14 - HN ALA 13 4.06 +/- 0.92 26.111% * 28.5781% (0.22 2.53 29.20) = 25.402% kept QG2 THR 11 - HN ALA 13 4.06 +/- 0.63 18.909% * 7.5831% (0.05 3.32 5.57) = 4.881% kept QG2 THR 10 - HN ALA 13 7.57 +/- 0.48 2.876% * 5.7317% (0.08 1.42 0.02) = 0.561% kept HG3 ARG+ 78 - HN ASP- 15 12.12 +/- 3.03 1.810% * 0.2461% (0.24 0.02 0.02) = 0.015% QG2 THR 11 - HN ASP- 15 5.80 +/- 1.74 8.432% * 0.0487% (0.05 0.02 0.02) = 0.014% HG3 ARG+ 78 - HN ALA 13 12.29 +/- 2.30 0.808% * 0.2309% (0.23 0.02 0.02) = 0.006% QG2 THR 10 - HN ASP- 15 9.24 +/- 1.26 1.699% * 0.0859% (0.09 0.02 0.02) = 0.005% HB3 LYS+ 20 - HN ALA 13 13.04 +/- 1.69 0.720% * 0.2003% (0.20 0.02 0.02) = 0.005% HB3 LYS+ 20 - HN ASP- 15 13.76 +/- 1.08 0.473% * 0.2135% (0.21 0.02 0.02) = 0.003% HG3 LYS+ 20 - HN ALA 13 13.14 +/- 1.79 0.840% * 0.0642% (0.06 0.02 0.02) = 0.002% HG3 LYS+ 20 - HN ASP- 15 14.00 +/- 1.87 0.600% * 0.0684% (0.07 0.02 0.02) = 0.001% HB3 LEU 68 - HN ALA 13 20.88 +/- 1.62 0.135% * 0.2309% (0.23 0.02 0.02) = 0.001% HB3 LEU 68 - HN ASP- 15 21.81 +/- 2.58 0.119% * 0.2461% (0.24 0.02 0.02) = 0.001% QG2 THR 2 - HN ASP- 15 21.86 +/- 1.94 0.111% * 0.2375% (0.24 0.02 0.02) = 0.001% QG2 THR 2 - HN ALA 13 21.95 +/- 1.62 0.115% * 0.2228% (0.22 0.02 0.02) = 0.001% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 1463 (4.80, 8.44, 121.67 ppm): 4 chemical-shift based assignments, quality = 0.0402, support = 4.15, residual support = 30.3: O HA ASN 12 - HN ALA 13 3.44 +/- 0.34 90.043% * 98.7327% (0.04 10.0 4.15 30.28) = 99.970% kept HA GLN 49 - HN ALA 13 13.21 +/- 1.74 1.853% * 0.5625% (0.23 1.0 0.02 0.02) = 0.012% HA GLN 49 - HN ASP- 15 15.81 +/- 2.78 1.519% * 0.5996% (0.24 1.0 0.02 0.02) = 0.010% HA ASN 12 - HN ASP- 15 8.72 +/- 0.93 6.585% * 0.1052% (0.04 1.0 0.02 0.02) = 0.008% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 1464 (7.31, 8.44, 121.67 ppm): 8 chemical-shift based assignments, quality = 0.223, support = 5.63, residual support = 27.3: HN THR 14 - HN ALA 13 2.34 +/- 0.52 69.995% * 61.9156% (0.22 5.94 29.20) = 90.105% kept HN THR 14 - HN ASP- 15 4.56 +/- 0.07 12.503% * 32.2409% (0.24 2.90 12.03) = 8.381% kept HE1 HIS 80 - HN ALA 13 6.69 +/- 3.18 13.237% * 5.4816% (0.05 2.32 0.88) = 1.509% kept HE1 HIS 80 - HN ASP- 15 10.09 +/- 2.84 2.187% * 0.0504% (0.05 0.02 0.02) = 0.002% HN THR 41 - HN ALA 13 13.61 +/- 3.15 0.871% * 0.1034% (0.11 0.02 0.02) = 0.002% HN THR 41 - HN ASP- 15 17.83 +/- 3.44 0.300% * 0.1103% (0.12 0.02 0.02) = 0.001% HN VAL 38 - HN ALA 13 14.26 +/- 2.69 0.598% * 0.0473% (0.05 0.02 0.02) = 0.001% HN VAL 38 - HN ASP- 15 17.63 +/- 3.18 0.309% * 0.0504% (0.05 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 1465 (4.17, 8.44, 121.67 ppm): 18 chemical-shift based assignments, quality = 0.215, support = 3.23, residual support = 16.4: HB THR 14 - HN ASP- 15 3.42 +/- 0.50 45.293% * 51.1180% (0.22 3.45 12.03) = 71.804% kept HB THR 14 - HN ALA 13 4.97 +/- 0.86 21.485% * 39.6948% (0.21 2.85 29.20) = 26.449% kept HA VAL 84 - HN ALA 13 8.21 +/- 1.92 7.593% * 3.1672% (0.17 0.28 0.02) = 0.746% kept HA GLU- 89 - HN ASP- 15 9.82 +/- 3.10 8.647% * 2.1151% (0.23 0.14 0.02) = 0.567% kept HA GLU- 89 - HN ALA 13 6.64 +/- 1.65 10.622% * 1.1849% (0.22 0.08 0.02) = 0.390% kept HA VAL 84 - HN ASP- 15 13.25 +/- 2.42 1.443% * 0.2401% (0.18 0.02 0.02) = 0.011% HA THR 85 - HN ALA 13 11.28 +/- 1.57 1.616% * 0.1881% (0.14 0.02 0.02) = 0.009% HA LEU 37 - HN ALA 13 14.57 +/- 2.04 0.721% * 0.2934% (0.22 0.02 0.02) = 0.007% HA THR 85 - HN ASP- 15 16.17 +/- 2.42 0.630% * 0.2005% (0.15 0.02 0.02) = 0.004% HA LEU 37 - HN ASP- 15 18.43 +/- 2.26 0.334% * 0.3127% (0.23 0.02 0.02) = 0.003% HA GLU- 98 - HN ASP- 15 22.05 +/- 5.40 0.394% * 0.2647% (0.20 0.02 0.02) = 0.003% HA GLU- 98 - HN ALA 13 20.80 +/- 4.14 0.280% * 0.2484% (0.18 0.02 0.02) = 0.002% HA1 GLY 76 - HN ASP- 15 17.81 +/- 2.04 0.403% * 0.1128% (0.08 0.02 0.02) = 0.001% HA1 GLY 76 - HN ALA 13 19.09 +/- 1.53 0.270% * 0.1058% (0.08 0.02 0.02) = 0.001% HA LYS+ 118 - HN ALA 13 58.81 +/-16.34 0.061% * 0.2690% (0.20 0.02 0.02) = 0.001% HA LYS+ 118 - HN ASP- 15 59.00 +/-16.81 0.039% * 0.2868% (0.21 0.02 0.02) = 0.000% HA THR 2 - HN ASP- 15 27.98 +/- 1.54 0.088% * 0.1020% (0.08 0.02 0.02) = 0.000% HA THR 2 - HN ALA 13 28.02 +/- 1.31 0.082% * 0.0957% (0.07 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 1466 (5.02, 8.44, 121.67 ppm): 4 chemical-shift based assignments, quality = 0.138, support = 3.13, residual support = 39.5: HA PHE 16 - HN ASP- 15 4.75 +/- 0.26 78.989% * 93.3779% (0.14 3.15 39.69) = 99.497% kept HA GLU- 8 - HN ALA 13 12.63 +/- 1.33 5.162% * 5.5561% (0.11 0.23 0.02) = 0.387% kept HA PHE 16 - HN ALA 13 9.50 +/- 0.74 10.845% * 0.5563% (0.13 0.02 0.02) = 0.081% HA GLU- 8 - HN ASP- 15 12.51 +/- 1.66 5.004% * 0.5097% (0.12 0.02 0.02) = 0.034% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 1467 (2.45, 8.08, 120.25 ppm): 10 chemical-shift based assignments, quality = 0.29, support = 4.52, residual support = 38.1: O HB3 ASP- 54 - HN ASP- 54 3.30 +/- 0.18 90.298% * 99.2645% (0.29 10.0 4.52 38.12) = 99.995% kept HG3 MET 26 - HN LEU 71 9.49 +/- 0.97 4.868% * 0.0213% (0.06 1.0 0.02 0.02) = 0.001% HB3 ASP- 54 - HN LEU 71 13.59 +/- 2.05 1.593% * 0.0501% (0.15 1.0 0.02 0.02) = 0.001% HB3 ASP- 90 - HN ASP- 54 21.36 +/- 3.57 0.472% * 0.1367% (0.40 1.0 0.02 0.02) = 0.001% HB3 ASP- 83 - HN ASP- 54 23.37 +/- 1.13 0.270% * 0.2229% (0.65 1.0 0.02 0.02) = 0.001% QB ASP- 15 - HN ASP- 54 16.51 +/- 2.67 1.061% * 0.0538% (0.16 1.0 0.02 0.02) = 0.001% HG3 MET 26 - HN ASP- 54 18.46 +/- 2.08 0.614% * 0.0423% (0.12 1.0 0.02 0.02) = 0.000% HB3 ASP- 83 - HN LEU 71 24.77 +/- 1.36 0.225% * 0.1124% (0.33 1.0 0.02 0.02) = 0.000% HB3 ASP- 90 - HN LEU 71 25.06 +/- 3.23 0.242% * 0.0689% (0.20 1.0 0.02 0.02) = 0.000% QB ASP- 15 - HN LEU 71 22.56 +/- 2.98 0.357% * 0.0271% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.01 A, kept. Peak 1468 (2.86, 8.08, 120.25 ppm): 4 chemical-shift based assignments, quality = 0.425, support = 0.02, residual support = 0.02: HB2 ASP- 83 - HN ASP- 54 23.59 +/- 1.27 28.972% * 45.8647% (0.59 0.02 0.02) = 50.168% kept HB3 TYR 100 - HN ASP- 54 25.97 +/- 8.67 27.041% * 20.6083% (0.27 0.02 0.02) = 21.039% kept HB2 ASP- 83 - HN LEU 71 24.99 +/- 1.29 23.977% * 23.1328% (0.30 0.02 0.02) = 20.941% kept HB3 TYR 100 - HN LEU 71 27.32 +/- 7.40 20.010% * 10.3942% (0.13 0.02 0.02) = 7.852% kept Distance limit 3.98 A violated in 20 structures by 14.24 A, eliminated. Peak unassigned. Peak 1469 (4.02, 8.08, 120.25 ppm): 8 chemical-shift based assignments, quality = 0.344, support = 4.33, residual support = 25.4: O HA1 GLY 53 - HN ASP- 54 2.93 +/- 0.45 92.333% * 99.4038% (0.34 10.0 4.33 25.43) = 99.996% kept HA1 GLY 53 - HN LEU 71 11.06 +/- 2.40 3.775% * 0.0501% (0.17 1.0 0.02 0.02) = 0.002% HD2 PRO 23 - HN LEU 71 10.67 +/- 1.04 2.513% * 0.0387% (0.13 1.0 0.02 0.02) = 0.001% HD2 PRO 23 - HN ASP- 54 16.80 +/- 1.06 0.595% * 0.0766% (0.27 1.0 0.02 0.02) = 0.000% HA VAL 97 - HN ASP- 54 26.03 +/- 6.15 0.334% * 0.0840% (0.29 1.0 0.02 0.02) = 0.000% HA VAL 114 - HN ASP- 54 52.61 +/-16.24 0.120% * 0.2024% (0.70 1.0 0.02 0.02) = 0.000% HA VAL 114 - HN LEU 71 52.56 +/-17.35 0.111% * 0.1021% (0.35 1.0 0.02 0.02) = 0.000% HA VAL 97 - HN LEU 71 27.73 +/- 6.78 0.220% * 0.0423% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 1471 (2.10, 8.08, 120.25 ppm): 8 chemical-shift based assignments, quality = 0.611, support = 2.2, residual support = 6.28: HG3 GLN 56 - HN ASP- 54 5.28 +/- 1.28 51.898% * 96.9493% (0.61 2.21 6.30) = 99.554% kept HB2 LEU 28 - HN LEU 71 6.76 +/- 1.39 34.354% * 0.4834% (0.34 0.02 4.37) = 0.329% kept HG3 GLN 56 - HN LEU 71 12.11 +/- 2.91 5.761% * 0.4433% (0.31 0.02 0.02) = 0.051% HB2 LEU 28 - HN ASP- 54 16.07 +/- 1.88 1.611% * 0.9584% (0.67 0.02 0.02) = 0.031% HB2 LYS+ 34 - HN LEU 71 13.41 +/- 1.60 2.976% * 0.2487% (0.17 0.02 0.02) = 0.015% HB2 LYS+ 34 - HN ASP- 54 17.52 +/- 2.42 1.404% * 0.4932% (0.34 0.02 0.02) = 0.014% HB VAL 43 - HN ASP- 54 21.25 +/- 2.18 0.703% * 0.2817% (0.20 0.02 0.02) = 0.004% HB VAL 43 - HN LEU 71 17.33 +/- 1.39 1.293% * 0.1421% (0.10 0.02 0.02) = 0.004% Distance limit 4.70 A violated in 0 structures by 0.10 A, kept. Peak 1473 (8.29, 8.08, 120.25 ppm): 10 chemical-shift based assignments, quality = 0.59, support = 8.05, residual support = 29.8: T HN ASP- 55 - HN ASP- 54 1.78 +/- 0.28 93.485% * 99.1294% (0.59 10.00 8.05 29.84) = 99.994% kept HN SER 103 - HN ASP- 54 29.23 +/- 9.92 2.363% * 0.1096% (0.65 1.00 0.02 0.02) = 0.003% T HN ASP- 55 - HN LEU 71 12.54 +/- 1.70 0.384% * 0.5000% (0.30 10.00 0.02 0.02) = 0.002% HN MET 102 - HN ASP- 54 28.37 +/- 9.21 0.736% * 0.0950% (0.57 1.00 0.02 0.02) = 0.001% HN LEU 28 - HN LEU 71 6.36 +/- 0.67 2.529% * 0.0092% (0.05 1.00 0.02 4.37) = 0.000% HN SER 103 - HN LEU 71 30.09 +/- 8.53 0.084% * 0.0553% (0.33 1.00 0.02 0.02) = 0.000% HN LEU 28 - HN ASP- 54 16.57 +/- 2.12 0.171% * 0.0183% (0.11 1.00 0.02 0.02) = 0.000% HN MET 102 - HN LEU 71 29.60 +/- 8.11 0.058% * 0.0479% (0.29 1.00 0.02 0.02) = 0.000% HN VAL 39 - HN ASP- 54 20.35 +/- 1.41 0.074% * 0.0235% (0.14 1.00 0.02 0.02) = 0.000% HN VAL 39 - HN LEU 71 18.07 +/- 1.80 0.116% * 0.0118% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 1474 (8.18, 8.21, 110.69 ppm): 1 diagonal assignment: HN GLY 86 - HN GLY 86 (0.12) kept Peak 1481 (8.19, 8.18, 122.38 ppm): 2 diagonal assignments: HN LYS+ 99 - HN LYS+ 99 (0.65) kept HN MET 96 - HN MET 96 (0.58) kept Peak 1482 (4.18, 8.18, 122.38 ppm): 24 chemical-shift based assignments, quality = 0.354, support = 2.15, residual support = 7.15: O HA GLU- 98 - HN LYS+ 99 2.91 +/- 0.39 37.347% * 73.4137% (0.45 10.0 1.62 5.77) = 71.399% kept O HA LYS+ 99 - HN LYS+ 99 2.63 +/- 0.18 46.965% * 23.2593% (0.12 10.0 3.47 10.64) = 28.446% kept HA GLU- 98 - HN MET 96 7.28 +/- 1.02 3.126% * 1.6040% (0.37 1.0 0.44 0.02) = 0.131% kept HA1 GLY 76 - HN LYS+ 99 27.12 +/- 9.32 4.121% * 0.1042% (0.52 1.0 0.02 0.02) = 0.011% HA LEU 37 - HN LYS+ 99 22.82 +/- 7.88 1.013% * 0.1248% (0.62 1.0 0.02 0.02) = 0.003% HA THR 85 - HN LYS+ 99 20.02 +/- 7.33 0.549% * 0.1491% (0.74 1.0 0.02 0.02) = 0.002% HA LEU 37 - HN MET 96 22.16 +/- 6.67 0.413% * 0.1016% (0.50 1.0 0.02 0.02) = 0.001% HA LYS+ 92 - HN MET 96 8.95 +/- 1.55 1.806% * 0.0189% (0.09 1.0 0.02 0.02) = 0.001% HA LYS+ 99 - HN MET 96 9.15 +/- 1.58 1.713% * 0.0189% (0.09 1.0 0.02 0.02) = 0.001% HA VAL 84 - HN LYS+ 99 19.44 +/- 5.91 0.365% * 0.0771% (0.38 1.0 0.02 0.02) = 0.001% HA GLU- 89 - HN LYS+ 99 19.23 +/- 3.60 0.201% * 0.1248% (0.62 1.0 0.02 0.02) = 0.001% HA GLU- 89 - HN MET 96 16.29 +/- 1.87 0.235% * 0.1016% (0.50 1.0 0.02 0.02) = 0.001% HA THR 85 - HN MET 96 19.36 +/- 4.92 0.197% * 0.1214% (0.60 1.0 0.02 0.02) = 0.001% HA LYS+ 92 - HN LYS+ 99 13.69 +/- 2.90 0.922% * 0.0233% (0.12 1.0 0.02 0.02) = 0.001% HB THR 14 - HN MET 96 19.81 +/- 4.57 0.192% * 0.0905% (0.45 1.0 0.02 0.02) = 0.000% HB THR 14 - HN LYS+ 99 21.97 +/- 4.80 0.150% * 0.1112% (0.55 1.0 0.02 0.02) = 0.000% HA VAL 84 - HN MET 96 18.37 +/- 4.07 0.218% * 0.0627% (0.31 1.0 0.02 0.02) = 0.000% HA1 GLY 76 - HN MET 96 26.78 +/- 7.44 0.145% * 0.0849% (0.42 1.0 0.02 0.02) = 0.000% HA THR 2 - HN LYS+ 99 32.88 +/- 9.18 0.109% * 0.0973% (0.48 1.0 0.02 0.02) = 0.000% HA THR 2 - HN MET 96 32.93 +/- 7.64 0.043% * 0.0792% (0.39 1.0 0.02 0.02) = 0.000% HB THR 2 - HN LYS+ 99 32.99 +/- 9.24 0.115% * 0.0233% (0.12 1.0 0.02 0.02) = 0.000% HB THR 2 - HN MET 96 32.99 +/- 7.78 0.042% * 0.0189% (0.09 1.0 0.02 0.02) = 0.000% HA LYS+ 118 - HN LYS+ 99 54.63 +/- 6.99 0.006% * 0.1042% (0.52 1.0 0.02 0.02) = 0.000% HA LYS+ 118 - HN MET 96 57.67 +/- 9.23 0.006% * 0.0849% (0.42 1.0 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 1483 (1.65, 8.18, 122.38 ppm): 26 chemical-shift based assignments, quality = 0.516, support = 3.02, residual support = 10.6: QD LYS+ 99 - HN LYS+ 99 3.06 +/- 0.56 70.642% * 84.2429% (0.52 3.03 10.64) = 99.700% kept QD LYS+ 92 - HN MET 96 8.22 +/- 1.42 6.525% * 0.6888% (0.64 0.02 0.02) = 0.075% QD LYS+ 99 - HN MET 96 9.10 +/- 1.96 7.832% * 0.4526% (0.42 0.02 0.02) = 0.059% QD LYS+ 92 - HN LYS+ 99 12.31 +/- 3.02 2.498% * 0.8458% (0.79 0.02 0.02) = 0.035% HB2 LEU 7 - HN LYS+ 99 24.14 +/- 7.08 1.436% * 0.8668% (0.81 0.02 0.02) = 0.021% HG LEU 7 - HN LYS+ 99 25.15 +/- 7.47 1.447% * 0.7337% (0.68 0.02 0.02) = 0.018% HB2 ARG+ 47 - HN MET 96 18.80 +/- 4.16 1.118% * 0.5975% (0.56 0.02 0.02) = 0.011% HB2 ARG+ 47 - HN LYS+ 99 19.95 +/- 4.70 0.879% * 0.7337% (0.68 0.02 0.02) = 0.011% HB3 LYS+ 58 - HN MET 96 23.84 +/- 6.91 0.816% * 0.7434% (0.69 0.02 0.02) = 0.010% HB2 LEU 7 - HN MET 96 23.46 +/- 6.04 0.672% * 0.7058% (0.66 0.02 0.02) = 0.008% QG2 THR 10 - HN MET 96 17.01 +/- 3.96 1.020% * 0.4493% (0.42 0.02 0.02) = 0.008% QG2 THR 10 - HN LYS+ 99 17.91 +/- 4.32 0.819% * 0.5518% (0.51 0.02 0.02) = 0.008% HD3 LYS+ 34 - HN LYS+ 99 23.87 +/- 7.70 0.846% * 0.4821% (0.45 0.02 0.02) = 0.007% HB3 LYS+ 58 - HN LYS+ 99 24.63 +/- 6.37 0.369% * 0.9129% (0.85 0.02 0.02) = 0.006% HG2 LYS+ 34 - HN LYS+ 99 24.51 +/- 7.59 0.568% * 0.5558% (0.52 0.02 0.02) = 0.005% HG LEU 7 - HN MET 96 24.60 +/- 6.18 0.479% * 0.5975% (0.56 0.02 0.02) = 0.005% HD3 LYS+ 34 - HN MET 96 23.42 +/- 6.67 0.719% * 0.3926% (0.37 0.02 0.02) = 0.005% HG2 LYS+ 34 - HN MET 96 24.05 +/- 6.39 0.458% * 0.4526% (0.42 0.02 0.02) = 0.003% HB VAL 73 - HN LYS+ 99 26.78 +/- 7.14 0.464% * 0.3126% (0.29 0.02 0.02) = 0.002% HB VAL 73 - HN MET 96 26.33 +/- 6.29 0.267% * 0.2545% (0.24 0.02 0.02) = 0.001% QB LYS+ 118 - HN LYS+ 99 48.38 +/- 6.70 0.028% * 0.6654% (0.62 0.02 0.02) = 0.000% QD LYS+ 119 - HN LYS+ 99 53.18 +/- 6.47 0.020% * 0.9082% (0.85 0.02 0.02) = 0.000% QD LYS+ 120 - HN LYS+ 99 56.05 +/- 7.67 0.019% * 0.8668% (0.81 0.02 0.02) = 0.000% QD LYS+ 119 - HN MET 96 55.71 +/- 8.63 0.018% * 0.7396% (0.69 0.02 0.02) = 0.000% QB LYS+ 118 - HN MET 96 51.13 +/- 8.59 0.024% * 0.5418% (0.50 0.02 0.02) = 0.000% QD LYS+ 120 - HN MET 96 58.49 +/- 9.68 0.017% * 0.7058% (0.66 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 1484 (4.77, 8.18, 122.38 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1485 (1.95, 8.18, 122.38 ppm): 12 chemical-shift based assignments, quality = 0.55, support = 0.02, residual support = 0.02: HB2 MET 46 - HN LYS+ 99 20.96 +/- 5.18 12.167% * 13.5126% (0.79 0.02 0.02) = 19.217% kept HB2 MET 46 - HN MET 96 20.04 +/- 3.86 11.316% * 11.0038% (0.64 0.02 0.02) = 14.555% kept HB3 GLU- 36 - HN LYS+ 99 22.01 +/- 7.07 10.769% * 9.4694% (0.55 0.02 0.02) = 11.920% kept HB2 LEU 71 - HN MET 96 24.88 +/- 6.82 10.469% * 8.6559% (0.50 0.02 0.02) = 10.592% kept HB3 GLU- 36 - HN MET 96 21.46 +/- 6.06 9.627% * 7.7113% (0.45 0.02 0.02) = 8.677% kept HB3 GLU- 19 - HN MET 96 24.32 +/- 9.38 13.917% * 4.9006% (0.29 0.02 0.02) = 7.972% kept HB2 LEU 71 - HN LYS+ 99 25.33 +/- 6.60 5.910% * 10.6294% (0.62 0.02 0.02) = 7.343% kept HB3 GLU- 19 - HN LYS+ 99 25.77 +/- 9.09 6.581% * 6.0179% (0.35 0.02 0.02) = 4.629% kept HG3 PRO 23 - HN LYS+ 99 26.74 +/- 7.31 3.761% * 9.4694% (0.55 0.02 0.02) = 4.162% kept HB2 LYS+ 33 - HN LYS+ 99 24.12 +/- 6.77 5.822% * 6.0179% (0.35 0.02 0.02) = 4.095% kept HG3 PRO 23 - HN MET 96 26.75 +/- 6.13 3.969% * 7.7113% (0.45 0.02 0.02) = 3.577% kept HB2 LYS+ 33 - HN MET 96 23.95 +/- 5.64 5.691% * 4.9006% (0.29 0.02 0.02) = 3.260% kept Distance limit 4.36 A violated in 19 structures by 8.29 A, eliminated. Peak unassigned. Peak 1487 (1.29, 8.18, 122.38 ppm): 20 chemical-shift based assignments, quality = 0.585, support = 3.77, residual support = 10.6: QG LYS+ 99 - HN LYS+ 99 3.76 +/- 0.41 64.587% * 91.4372% (0.59 3.78 10.64) = 99.715% kept QG LYS+ 92 - HN MET 96 7.66 +/- 1.76 13.348% * 0.4972% (0.60 0.02 0.02) = 0.112% kept QG LYS+ 92 - HN LYS+ 99 12.15 +/- 3.04 3.921% * 0.6105% (0.74 0.02 0.02) = 0.040% QG LYS+ 99 - HN MET 96 10.03 +/- 1.63 5.994% * 0.3937% (0.48 0.02 0.02) = 0.040% QG LYS+ 21 - HN LYS+ 99 24.96 +/- 8.12 1.264% * 0.7038% (0.85 0.02 0.02) = 0.015% QG LYS+ 21 - HN MET 96 24.52 +/- 7.16 1.108% * 0.5732% (0.69 0.02 0.02) = 0.011% QG2 THR 10 - HN LYS+ 99 17.91 +/- 4.32 1.116% * 0.5558% (0.67 0.02 0.02) = 0.010% QG2 THR 10 - HN MET 96 17.01 +/- 3.96 1.369% * 0.4526% (0.55 0.02 0.02) = 0.010% HB3 LYS+ 21 - HN LYS+ 99 27.15 +/- 9.04 1.688% * 0.3156% (0.38 0.02 0.02) = 0.009% HG12 ILE 48 - HN LYS+ 99 21.87 +/- 5.36 0.650% * 0.5879% (0.71 0.02 0.02) = 0.006% HG12 ILE 48 - HN MET 96 21.25 +/- 4.45 0.690% * 0.4787% (0.58 0.02 0.02) = 0.006% HB3 LEU 31 - HN LYS+ 99 24.81 +/- 6.95 0.473% * 0.6793% (0.82 0.02 0.02) = 0.005% HB3 LYS+ 21 - HN MET 96 26.57 +/- 8.17 1.182% * 0.2570% (0.31 0.02 0.02) = 0.005% HB3 LEU 31 - HN MET 96 24.36 +/- 6.09 0.468% * 0.5531% (0.67 0.02 0.02) = 0.004% HG13 ILE 79 - HN MET 96 22.63 +/- 4.60 0.549% * 0.3937% (0.48 0.02 0.02) = 0.004% HG13 ILE 79 - HN LYS+ 99 23.60 +/- 4.93 0.416% * 0.4835% (0.59 0.02 0.02) = 0.003% HG LEU 50 - HN MET 96 23.10 +/- 5.77 0.644% * 0.1134% (0.14 0.02 0.02) = 0.001% HG LEU 50 - HN LYS+ 99 23.69 +/- 6.12 0.422% * 0.1393% (0.17 0.02 0.02) = 0.001% QB ALA 116 - HN LYS+ 99 41.25 +/- 5.05 0.060% * 0.4269% (0.52 0.02 0.02) = 0.000% QB ALA 116 - HN MET 96 43.98 +/- 6.97 0.052% * 0.3476% (0.42 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 1488 (4.30, 8.18, 122.38 ppm): 16 chemical-shift based assignments, quality = 0.338, support = 3.19, residual support = 8.43: O HA SER 95 - HN MET 96 3.09 +/- 0.53 85.738% * 98.1167% (0.34 10.0 3.19 8.44) = 99.982% kept HA SER 95 - HN LYS+ 99 9.36 +/- 1.77 5.232% * 0.1205% (0.42 1.0 0.02 0.02) = 0.007% HA VAL 82 - HN LYS+ 99 20.79 +/- 4.43 0.604% * 0.2285% (0.79 1.0 0.02 0.02) = 0.002% HA ASP- 55 - HN LYS+ 99 23.44 +/- 6.87 1.013% * 0.1302% (0.45 1.0 0.02 0.02) = 0.002% HB THR 62 - HN LYS+ 99 21.90 +/- 7.96 2.718% * 0.0434% (0.15 1.0 0.02 0.02) = 0.001% HA VAL 82 - HN MET 96 19.63 +/- 3.53 0.627% * 0.1861% (0.64 1.0 0.02 0.02) = 0.001% HA ASP- 75 - HN LYS+ 99 27.73 +/- 8.61 1.427% * 0.0764% (0.26 1.0 0.02 0.02) = 0.001% HA ASP- 55 - HN MET 96 22.36 +/- 6.35 0.578% * 0.1061% (0.37 1.0 0.02 0.02) = 0.001% HB2 SER 27 - HN LYS+ 99 27.89 +/- 7.53 0.243% * 0.2220% (0.76 1.0 0.02 0.02) = 0.001% HB2 SER 27 - HN MET 96 28.04 +/- 6.78 0.215% * 0.1808% (0.62 1.0 0.02 0.02) = 0.000% HB THR 62 - HN MET 96 21.75 +/- 7.64 0.897% * 0.0353% (0.12 1.0 0.02 0.02) = 0.000% HA LYS+ 109 - HN LYS+ 99 29.30 +/- 4.18 0.172% * 0.1601% (0.55 1.0 0.02 0.02) = 0.000% HA ASP- 75 - HN MET 96 27.47 +/- 6.73 0.265% * 0.0622% (0.21 1.0 0.02 0.02) = 0.000% HA LYS+ 109 - HN MET 96 33.96 +/- 5.50 0.105% * 0.1304% (0.45 1.0 0.02 0.02) = 0.000% HA THR 111 - HN LYS+ 99 35.08 +/- 4.65 0.096% * 0.1110% (0.38 1.0 0.02 0.02) = 0.000% HA THR 111 - HN MET 96 39.25 +/- 6.38 0.067% * 0.0904% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 1490 (2.17, 8.18, 122.38 ppm): 22 chemical-shift based assignments, quality = 0.757, support = 2.45, residual support = 5.49: QG GLU- 98 - HN LYS+ 99 4.14 +/- 0.50 50.919% * 78.2714% (0.76 2.56 5.77) = 95.131% kept QG GLU- 98 - HN MET 96 7.01 +/- 1.24 15.205% * 10.8494% (0.62 0.44 0.02) = 3.937% kept QG GLU- 101 - HN LYS+ 99 7.75 +/- 0.89 10.086% * 2.8187% (0.71 0.10 0.02) = 0.679% kept HG3 GLU- 19 - HN MET 96 24.93 +/- 8.90 8.812% * 0.4033% (0.50 0.02 0.02) = 0.085% HB2 GLU- 36 - HN LYS+ 99 21.96 +/- 6.96 1.758% * 0.6685% (0.84 0.02 0.02) = 0.028% HG3 GLU- 19 - HN LYS+ 99 26.27 +/- 9.03 2.094% * 0.4952% (0.62 0.02 0.02) = 0.025% HB2 GLU- 36 - HN MET 96 21.35 +/- 6.13 1.783% * 0.5444% (0.68 0.02 0.02) = 0.023% QG GLU- 101 - HN MET 96 13.43 +/- 1.52 1.916% * 0.4639% (0.58 0.02 0.02) = 0.021% QG GLU- 89 - HN LYS+ 99 17.51 +/- 3.72 1.261% * 0.4136% (0.52 0.02 0.02) = 0.012% QG GLU- 89 - HN MET 96 15.13 +/- 2.31 1.200% * 0.3368% (0.42 0.02 0.02) = 0.010% HB ILE 48 - HN LYS+ 99 21.63 +/- 4.84 0.593% * 0.5696% (0.71 0.02 0.02) = 0.008% HB ILE 48 - HN MET 96 20.88 +/- 4.41 0.723% * 0.4639% (0.58 0.02 0.02) = 0.008% HB2 LEU 68 - HN LYS+ 99 26.70 +/- 6.65 0.403% * 0.4952% (0.62 0.02 0.02) = 0.005% HB2 MET 26 - HN LYS+ 99 28.41 +/- 7.63 0.441% * 0.4136% (0.52 0.02 0.02) = 0.004% HG LEU 68 - HN LYS+ 99 26.82 +/- 6.82 0.417% * 0.4136% (0.52 0.02 0.02) = 0.004% HG2 GLU- 3 - HN LYS+ 99 32.58 +/- 8.91 0.416% * 0.3588% (0.45 0.02 0.02) = 0.004% HG3 GLU- 3 - HN LYS+ 99 32.48 +/- 8.82 0.414% * 0.3588% (0.45 0.02 0.02) = 0.004% HB2 LEU 68 - HN MET 96 26.44 +/- 5.89 0.350% * 0.4033% (0.50 0.02 0.02) = 0.003% HG LEU 68 - HN MET 96 26.50 +/- 6.36 0.407% * 0.3368% (0.42 0.02 0.02) = 0.003% HB2 MET 26 - HN MET 96 28.53 +/- 6.45 0.327% * 0.3368% (0.42 0.02 0.02) = 0.003% HG2 GLU- 3 - HN MET 96 32.87 +/- 7.20 0.239% * 0.2922% (0.37 0.02 0.02) = 0.002% HG3 GLU- 3 - HN MET 96 32.81 +/- 6.97 0.236% * 0.2922% (0.37 0.02 0.02) = 0.002% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 1491 (2.54, 8.18, 122.38 ppm): 6 chemical-shift based assignments, quality = 0.338, support = 1.14, residual support = 1.32: O QB MET 96 - HN MET 96 2.65 +/- 0.44 86.330% * 96.7755% (0.34 10.0 1.14 1.33) = 99.736% kept QB MET 96 - HN LYS+ 99 6.90 +/- 1.58 11.196% * 1.9019% (0.42 1.0 0.18 0.02) = 0.254% kept HB2 ASP- 90 - HN LYS+ 99 17.60 +/- 3.64 0.677% * 0.4187% (0.84 1.0 0.02 0.02) = 0.003% HB2 ASP- 90 - HN MET 96 14.88 +/- 1.84 0.682% * 0.3410% (0.68 1.0 0.02 0.02) = 0.003% HB3 ASP- 44 - HN MET 96 21.71 +/- 5.87 0.662% * 0.2526% (0.50 1.0 0.02 0.02) = 0.002% HB3 ASP- 44 - HN LYS+ 99 22.23 +/- 7.51 0.452% * 0.3102% (0.62 1.0 0.02 0.02) = 0.002% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 1492 (4.79, 8.17, 122.08 ppm): 3 chemical-shift based assignments, quality = 0.325, support = 0.02, residual support = 0.02: HA GLN 49 - HN MET 96 20.37 +/- 5.18 43.617% * 75.3793% (0.38 0.02 0.02) = 81.741% kept HA GLN 49 - HN LYS+ 99 21.41 +/- 4.76 35.983% * 14.8974% (0.08 0.02 0.02) = 13.327% kept HA GLN 49 - HN TYR 107 32.63 +/-10.18 20.401% * 9.7233% (0.05 0.02 0.02) = 4.932% kept Distance limit 3.92 A violated in 20 structures by 13.80 A, eliminated. Peak unassigned. Peak 1493 (8.16, 8.17, 122.08 ppm): 3 diagonal assignments: HN MET 96 - HN MET 96 (0.35) kept HN TYR 107 - HN TYR 107 (0.10) kept HN LYS+ 99 - HN LYS+ 99 (0.08) kept Peak 1494 (2.95, 8.17, 122.08 ppm): 27 chemical-shift based assignments, quality = 0.101, support = 3.51, residual support = 51.2: O HB3 TYR 107 - HN TYR 107 3.16 +/- 0.41 82.849% * 93.4915% (0.10 10.0 3.51 51.20) = 99.941% kept HE3 LYS+ 58 - HN MET 96 24.20 +/- 7.56 1.739% * 0.6301% (0.68 1.0 0.02 0.02) = 0.014% HB2 ASP- 55 - HN MET 96 22.92 +/- 7.12 0.852% * 0.6515% (0.71 1.0 0.02 0.02) = 0.007% HD3 LYS+ 33 - HN MET 96 24.15 +/- 6.25 0.807% * 0.6301% (0.68 1.0 0.02 0.02) = 0.007% HB2 PHE 51 - HN MET 96 22.02 +/- 5.52 0.666% * 0.7200% (0.78 1.0 0.02 0.02) = 0.006% HE2 LYS+ 33 - HN MET 96 23.83 +/- 6.18 0.570% * 0.6301% (0.68 1.0 0.02 0.02) = 0.005% HB3 PHE 91 - HN MET 96 11.46 +/- 1.46 2.108% * 0.1617% (0.18 1.0 0.02 0.02) = 0.004% HB3 PHE 16 - HN MET 96 21.82 +/- 6.37 1.600% * 0.1272% (0.14 1.0 0.02 0.02) = 0.003% HG2 MET 26 - HN MET 96 27.86 +/- 6.56 0.231% * 0.7010% (0.76 1.0 0.02 0.02) = 0.002% HD3 LYS+ 33 - HN LYS+ 99 24.07 +/- 7.42 1.145% * 0.1245% (0.13 1.0 0.02 0.02) = 0.002% HB3 TYR 107 - HN MET 96 29.18 +/- 4.79 0.174% * 0.7248% (0.78 1.0 0.02 0.02) = 0.002% HE2 LYS+ 33 - HN LYS+ 99 23.98 +/- 7.11 0.696% * 0.1245% (0.13 1.0 0.02 0.02) = 0.001% HB2 ASP- 55 - HN LYS+ 99 24.09 +/- 7.30 0.472% * 0.1287% (0.14 1.0 0.02 0.02) = 0.001% HB2 PHE 51 - HN LYS+ 99 23.07 +/- 5.82 0.364% * 0.1423% (0.15 1.0 0.02 0.02) = 0.001% HB3 PHE 91 - HN LYS+ 99 15.40 +/- 2.65 1.608% * 0.0320% (0.03 1.0 0.02 0.02) = 0.001% HE3 LYS+ 58 - HN TYR 107 35.46 +/-12.11 0.627% * 0.0813% (0.09 1.0 0.02 0.02) = 0.001% HE3 LYS+ 58 - HN LYS+ 99 24.99 +/- 6.83 0.406% * 0.1245% (0.13 1.0 0.02 0.02) = 0.001% HB3 TYR 107 - HN LYS+ 99 24.09 +/- 3.28 0.268% * 0.1432% (0.16 1.0 0.02 0.02) = 0.000% HG2 MET 26 - HN LYS+ 99 27.76 +/- 7.45 0.270% * 0.1385% (0.15 1.0 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN TYR 107 33.11 +/-12.54 0.404% * 0.0813% (0.09 1.0 0.02 0.02) = 0.000% HB2 ASP- 55 - HN TYR 107 36.00 +/-11.61 0.304% * 0.0840% (0.09 1.0 0.02 0.02) = 0.000% HD3 LYS+ 33 - HN TYR 107 32.59 +/-12.53 0.285% * 0.0813% (0.09 1.0 0.02 0.02) = 0.000% HB2 PHE 51 - HN TYR 107 34.56 +/-10.87 0.169% * 0.0929% (0.10 1.0 0.02 0.02) = 0.000% HB3 PHE 16 - HN LYS+ 99 23.93 +/- 6.38 0.523% * 0.0251% (0.03 1.0 0.02 0.02) = 0.000% HG2 MET 26 - HN TYR 107 36.03 +/-12.36 0.119% * 0.0904% (0.10 1.0 0.02 0.02) = 0.000% HB3 PHE 16 - HN TYR 107 34.28 +/-10.48 0.425% * 0.0164% (0.02 1.0 0.02 0.02) = 0.000% HB3 PHE 91 - HN TYR 107 31.07 +/- 7.30 0.317% * 0.0209% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 1495 (4.42, 8.17, 122.08 ppm): 27 chemical-shift based assignments, quality = 0.0994, support = 3.85, residual support = 51.2: O HA TYR 107 - HN TYR 107 2.85 +/- 0.06 85.858% * 94.3392% (0.10 10.0 3.85 51.20) = 99.970% kept HB THR 42 - HN MET 96 22.40 +/- 5.96 0.957% * 0.5702% (0.60 1.0 0.02 0.02) = 0.007% HA GLN 56 - HN MET 96 21.89 +/- 7.38 0.999% * 0.3067% (0.32 1.0 0.02 0.02) = 0.004% HA SER 103 - HN MET 96 19.32 +/- 2.07 0.319% * 0.7201% (0.76 1.0 0.02 0.02) = 0.003% HA1 GLY 59 - HN MET 96 22.60 +/- 6.71 0.672% * 0.3345% (0.35 1.0 0.02 0.02) = 0.003% HA SER 103 - HN LYS+ 99 13.01 +/- 1.30 1.107% * 0.1423% (0.15 1.0 0.02 0.02) = 0.002% HA TYR 77 - HN MET 96 24.75 +/- 6.35 0.287% * 0.4224% (0.45 1.0 0.02 0.02) = 0.001% HA SER 103 - HN TYR 107 12.35 +/- 0.84 1.143% * 0.0929% (0.10 1.0 0.02 0.02) = 0.001% HB THR 42 - HN LYS+ 99 22.89 +/- 7.27 0.933% * 0.1127% (0.12 1.0 0.02 0.02) = 0.001% HA TYR 77 - HN LYS+ 99 25.44 +/- 7.68 1.178% * 0.0835% (0.09 1.0 0.02 0.02) = 0.001% HA ASP- 30 - HN MET 96 25.79 +/- 6.40 0.194% * 0.4827% (0.51 1.0 0.02 0.02) = 0.001% HA TYR 107 - HN MET 96 29.11 +/- 4.44 0.104% * 0.7314% (0.77 1.0 0.02 0.02) = 0.001% HB THR 42 - HN TYR 107 32.05 +/-13.14 0.846% * 0.0736% (0.08 1.0 0.02 0.02) = 0.001% HA MET 102 - HN MET 96 16.84 +/- 2.03 0.502% * 0.1010% (0.11 1.0 0.02 0.02) = 0.001% HA MET 102 - HN LYS+ 99 10.30 +/- 0.98 2.014% * 0.0200% (0.02 1.0 0.02 0.02) = 0.000% HA TYR 107 - HN LYS+ 99 24.00 +/- 2.98 0.173% * 0.1445% (0.15 1.0 0.02 0.02) = 0.000% HA ASP- 30 - HN LYS+ 99 25.84 +/- 7.31 0.239% * 0.0954% (0.10 1.0 0.02 0.02) = 0.000% HA GLN 56 - HN LYS+ 99 23.22 +/- 6.50 0.373% * 0.0606% (0.06 1.0 0.02 0.02) = 0.000% HA1 GLY 59 - HN LYS+ 99 23.35 +/- 6.18 0.296% * 0.0661% (0.07 1.0 0.02 0.02) = 0.000% HA SER 113 - HN MET 96 44.71 +/- 7.07 0.028% * 0.6692% (0.71 1.0 0.02 0.02) = 0.000% HA SER 113 - HN TYR 107 21.18 +/- 0.95 0.215% * 0.0863% (0.09 1.0 0.02 0.02) = 0.000% HA ASP- 30 - HN TYR 107 34.53 +/-12.24 0.211% * 0.0623% (0.07 1.0 0.02 0.02) = 0.000% HA1 GLY 59 - HN TYR 107 33.86 +/-10.70 0.278% * 0.0431% (0.05 1.0 0.02 0.02) = 0.000% HA GLN 56 - HN TYR 107 35.34 +/-10.77 0.248% * 0.0396% (0.04 1.0 0.02 0.02) = 0.000% HA TYR 77 - HN TYR 107 35.99 +/-12.09 0.166% * 0.0545% (0.06 1.0 0.02 0.02) = 0.000% HA MET 102 - HN TYR 107 15.02 +/- 1.04 0.625% * 0.0130% (0.01 1.0 0.02 0.02) = 0.000% HA SER 113 - HN LYS+ 99 40.96 +/- 4.96 0.036% * 0.1322% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 1496 (2.02, 8.17, 122.08 ppm): 42 chemical-shift based assignments, quality = 0.233, support = 3.14, residual support = 9.15: O QB LYS+ 99 - HN LYS+ 99 2.37 +/- 0.45 49.303% * 51.0636% (0.16 10.0 3.39 10.64) = 82.872% kept QG MET 96 - HN MET 96 3.84 +/- 0.41 16.007% * 19.5824% (0.63 1.0 1.89 1.33) = 10.318% kept HB VAL 97 - HN MET 96 5.21 +/- 0.98 7.216% * 23.0091% (0.68 1.0 2.05 3.45) = 5.466% kept HB VAL 97 - HN LYS+ 99 5.11 +/- 1.03 11.252% * 3.3394% (0.13 1.0 1.51 0.25) = 1.237% kept QG MET 96 - HN LYS+ 99 6.77 +/- 1.74 5.310% * 0.3740% (0.12 1.0 0.18 0.02) = 0.065% QB LYS+ 99 - HN MET 96 8.50 +/- 1.66 2.401% * 0.2584% (0.79 1.0 0.02 0.02) = 0.020% QB MET 18 - HN MET 96 19.00 +/- 5.63 0.541% * 0.2494% (0.76 1.0 0.02 0.02) = 0.004% HG3 GLU- 60 - HN MET 96 20.38 +/- 7.73 0.599% * 0.2158% (0.66 1.0 0.02 0.02) = 0.004% HB2 GLU- 19 - HN MET 96 24.81 +/- 9.16 1.262% * 0.0511% (0.16 1.0 0.02 0.02) = 0.002% HG3 GLN 49 - HN MET 96 19.34 +/- 5.19 0.382% * 0.1567% (0.48 1.0 0.02 0.02) = 0.002% HG3 MET 46 - HN MET 96 20.27 +/- 3.97 0.217% * 0.1671% (0.51 1.0 0.02 0.02) = 0.001% HB ILE 79 - HN MET 96 21.99 +/- 4.74 0.137% * 0.2584% (0.79 1.0 0.02 0.02) = 0.001% HB ILE 9 - HN MET 96 21.39 +/- 5.82 0.324% * 0.1062% (0.32 1.0 0.02 0.02) = 0.001% HB3 LYS+ 34 - HN MET 96 23.55 +/- 5.66 0.129% * 0.1463% (0.45 1.0 0.02 0.02) = 0.001% QG MET 102 - HN MET 96 16.07 +/- 2.59 0.227% * 0.0797% (0.24 1.0 0.02 0.02) = 0.001% QB MET 18 - HN LYS+ 99 20.48 +/- 5.79 0.276% * 0.0493% (0.15 1.0 0.02 0.02) = 0.000% QG MET 102 - HN LYS+ 99 10.34 +/- 1.38 0.829% * 0.0158% (0.05 1.0 0.02 0.02) = 0.000% HG3 GLU- 60 - HN LYS+ 99 21.27 +/- 7.07 0.261% * 0.0427% (0.13 1.0 0.02 0.02) = 0.000% HG3 GLU- 60 - HN TYR 107 32.94 +/-10.28 0.237% * 0.0278% (0.08 1.0 0.02 0.02) = 0.000% HG3 MET 46 - HN LYS+ 99 20.99 +/- 5.48 0.184% * 0.0330% (0.10 1.0 0.02 0.02) = 0.000% HB ILE 79 - HN LYS+ 99 23.01 +/- 5.33 0.115% * 0.0511% (0.16 1.0 0.02 0.02) = 0.000% HG3 MET 46 - HN TYR 107 31.15 +/-12.07 0.270% * 0.0216% (0.07 1.0 0.02 0.02) = 0.000% HG3 GLN 49 - HN LYS+ 99 20.66 +/- 4.74 0.176% * 0.0310% (0.09 1.0 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN LYS+ 99 24.01 +/- 6.89 0.179% * 0.0289% (0.09 1.0 0.02 0.02) = 0.000% QB MET 18 - HN TYR 107 30.00 +/- 9.89 0.157% * 0.0322% (0.10 1.0 0.02 0.02) = 0.000% QG MET 102 - HN TYR 107 12.27 +/- 1.02 0.476% * 0.0103% (0.03 1.0 0.02 0.02) = 0.000% HB2 GLU- 19 - HN LYS+ 99 26.04 +/- 9.19 0.433% * 0.0101% (0.03 1.0 0.02 0.02) = 0.000% QB LYS+ 99 - HN TYR 107 19.75 +/- 2.72 0.124% * 0.0333% (0.10 1.0 0.02 0.02) = 0.000% HB ILE 9 - HN LYS+ 99 22.87 +/- 6.10 0.181% * 0.0210% (0.06 1.0 0.02 0.02) = 0.000% HB ILE 79 - HN TYR 107 33.51 +/-11.21 0.075% * 0.0333% (0.10 1.0 0.02 0.02) = 0.000% HB VAL 114 - HN MET 96 46.68 +/- 7.86 0.010% * 0.2561% (0.78 1.0 0.02 0.02) = 0.000% QG MET 96 - HN TYR 107 24.51 +/- 4.61 0.089% * 0.0267% (0.08 1.0 0.02 0.02) = 0.000% HB VAL 114 - HN TYR 107 23.72 +/- 2.10 0.070% * 0.0330% (0.10 1.0 0.02 0.02) = 0.000% HB3 MET 26 - HN MET 96 29.12 +/- 6.65 0.064% * 0.0350% (0.11 1.0 0.02 0.02) = 0.000% HG3 GLN 49 - HN TYR 107 32.54 +/- 9.41 0.085% * 0.0202% (0.06 1.0 0.02 0.02) = 0.000% HB VAL 97 - HN TYR 107 26.53 +/- 3.54 0.049% * 0.0289% (0.09 1.0 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN TYR 107 33.66 +/-11.76 0.065% * 0.0189% (0.06 1.0 0.02 0.02) = 0.000% HB ILE 9 - HN TYR 107 33.56 +/-10.93 0.077% * 0.0137% (0.04 1.0 0.02 0.02) = 0.000% HB3 MET 26 - HN LYS+ 99 28.94 +/- 7.93 0.096% * 0.0069% (0.02 1.0 0.02 0.02) = 0.000% HB VAL 114 - HN LYS+ 99 43.15 +/- 5.50 0.011% * 0.0506% (0.15 1.0 0.02 0.02) = 0.000% HB2 GLU- 19 - HN TYR 107 36.12 +/-12.02 0.054% * 0.0066% (0.02 1.0 0.02 0.02) = 0.000% HB3 MET 26 - HN TYR 107 36.83 +/-13.06 0.051% * 0.0045% (0.01 1.0 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 1497 (7.07, 8.17, 122.08 ppm): 9 chemical-shift based assignments, quality = 0.0833, support = 3.71, residual support = 43.3: QD TYR 107 - HN TYR 107 4.06 +/- 0.35 72.421% * 51.3287% (0.08 4.01 51.20) = 82.286% kept QD TYR 100 - HN LYS+ 99 6.56 +/- 0.50 19.252% * 41.0266% (0.11 2.33 6.76) = 17.484% kept QD TYR 100 - HN MET 96 11.80 +/- 1.57 3.838% * 1.7827% (0.54 0.02 0.02) = 0.151% kept HD22 ASN 29 - HN MET 96 26.85 +/- 7.09 0.639% * 2.4550% (0.74 0.02 0.02) = 0.035% QD TYR 107 - HN MET 96 26.05 +/- 3.95 0.396% * 1.9833% (0.60 0.02 0.02) = 0.017% HD22 ASN 29 - HN LYS+ 99 26.68 +/- 7.50 0.959% * 0.4852% (0.15 0.02 0.02) = 0.010% QD TYR 100 - HN TYR 107 17.76 +/- 2.40 1.127% * 0.2299% (0.07 0.02 0.02) = 0.006% QD TYR 107 - HN LYS+ 99 21.52 +/- 2.73 0.618% * 0.3920% (0.12 0.02 0.02) = 0.005% HD22 ASN 29 - HN TYR 107 35.37 +/-11.91 0.751% * 0.3167% (0.10 0.02 0.02) = 0.005% Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 1498 (0.89, 8.17, 122.08 ppm): 21 chemical-shift based assignments, quality = 0.32, support = 1.15, residual support = 3.04: QG1 VAL 97 - HN MET 96 4.31 +/- 0.81 37.421% * 77.6236% (0.35 1.21 3.45) = 87.372% kept QG1 VAL 97 - HN LYS+ 99 4.28 +/- 1.09 39.464% * 10.0244% (0.07 0.79 0.25) = 11.899% kept QG2 VAL 38 - HN MET 96 18.57 +/- 6.46 5.155% * 2.8409% (0.78 0.02 0.02) = 0.441% kept QG1 VAL 39 - HN MET 96 18.17 +/- 6.20 2.941% * 1.2851% (0.35 0.02 0.02) = 0.114% kept QG2 VAL 38 - HN LYS+ 99 19.37 +/- 6.61 2.935% * 0.5615% (0.15 0.02 0.02) = 0.050% QD1 LEU 7 - HN MET 96 20.47 +/- 5.16 0.894% * 0.9777% (0.27 0.02 0.02) = 0.026% QG1 VAL 73 - HN MET 96 21.18 +/- 5.15 0.501% * 1.2851% (0.35 0.02 0.02) = 0.019% QG2 VAL 38 - HN TYR 107 28.32 +/-10.00 1.398% * 0.3665% (0.10 0.02 0.02) = 0.015% QG1 VAL 39 - HN LYS+ 99 18.97 +/- 6.25 1.869% * 0.2540% (0.07 0.02 0.02) = 0.014% QG1 VAL 39 - HN TYR 107 27.89 +/-10.14 1.924% * 0.1658% (0.05 0.02 0.02) = 0.010% QD1 LEU 50 - HN MET 96 19.51 +/- 4.74 0.602% * 0.5020% (0.14 0.02 0.02) = 0.009% QD1 LEU 7 - HN LYS+ 99 20.96 +/- 6.05 1.412% * 0.1932% (0.05 0.02 0.02) = 0.008% QG1 VAL 73 - HN LYS+ 99 21.62 +/- 6.08 0.637% * 0.2540% (0.07 0.02 0.02) = 0.005% QG1 VAL 114 - HN MET 96 39.47 +/- 6.53 0.056% * 2.2952% (0.63 0.02 0.02) = 0.004% QG1 VAL 114 - HN TYR 107 20.27 +/- 1.88 0.430% * 0.2961% (0.08 0.02 0.02) = 0.004% QG1 VAL 73 - HN TYR 107 29.56 +/-11.14 0.590% * 0.1658% (0.05 0.02 0.02) = 0.003% QD1 LEU 50 - HN LYS+ 99 20.07 +/- 5.19 0.682% * 0.0992% (0.03 0.02 0.02) = 0.002% QG1 VAL 97 - HN TYR 107 21.88 +/- 3.24 0.299% * 0.1658% (0.05 0.02 0.02) = 0.001% QD1 LEU 7 - HN TYR 107 29.02 +/-10.21 0.360% * 0.1261% (0.03 0.02 0.02) = 0.001% QG1 VAL 114 - HN LYS+ 99 36.50 +/- 4.64 0.072% * 0.4536% (0.12 0.02 0.02) = 0.001% QD1 LEU 50 - HN TYR 107 28.65 +/- 9.60 0.359% * 0.0648% (0.02 0.02 0.02) = 0.001% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 1499 (3.86, 8.17, 122.08 ppm): 33 chemical-shift based assignments, quality = 0.735, support = 2.21, residual support = 8.7: QB SER 95 - HN MET 96 3.10 +/- 0.81 54.627% * 85.3167% (0.76 2.21 8.44) = 96.480% kept HA1 GLY 108 - HN TYR 107 4.99 +/- 0.38 19.870% * 8.3006% (0.08 2.11 16.46) = 3.414% kept QB SER 95 - HN LYS+ 99 8.40 +/- 1.68 6.713% * 0.1524% (0.15 0.02 0.02) = 0.021% HA VAL 39 - HN MET 96 22.35 +/- 7.98 1.224% * 0.7374% (0.73 0.02 0.02) = 0.019% HB THR 41 - HN MET 96 22.35 +/- 6.74 1.082% * 0.7709% (0.76 0.02 0.02) = 0.017% HD2 PRO 17 - HN MET 96 21.85 +/- 7.02 1.397% * 0.4203% (0.41 0.02 0.02) = 0.012% QB SER 103 - HN MET 96 17.36 +/- 1.90 0.502% * 0.3581% (0.35 0.02 0.02) = 0.004% HB3 SER 45 - HN MET 96 20.70 +/- 4.67 0.370% * 0.4523% (0.45 0.02 0.02) = 0.003% HA VAL 39 - HN LYS+ 99 23.40 +/- 8.16 0.930% * 0.1457% (0.14 0.02 0.02) = 0.003% HA LEU 68 - HN MET 96 25.88 +/- 5.92 0.297% * 0.4523% (0.45 0.02 0.02) = 0.003% HA VAL 39 - HN TYR 107 33.81 +/-12.73 1.402% * 0.0951% (0.09 0.02 0.02) = 0.003% HB3 SER 67 - HN MET 96 28.19 +/- 6.77 0.227% * 0.5487% (0.54 0.02 0.02) = 0.003% HB THR 41 - HN LYS+ 99 23.12 +/- 7.31 0.743% * 0.1524% (0.15 0.02 0.02) = 0.002% QB SER 103 - HN LYS+ 99 11.82 +/- 1.21 1.454% * 0.0708% (0.07 0.02 0.02) = 0.002% HA1 GLY 64 - HN MET 96 26.03 +/- 7.42 0.427% * 0.2221% (0.22 0.02 0.02) = 0.002% QB SER 103 - HN TYR 107 11.12 +/- 0.96 1.791% * 0.0462% (0.05 0.02 0.02) = 0.002% HB3 SER 45 - HN TYR 107 31.01 +/-12.99 1.336% * 0.0583% (0.06 0.02 0.02) = 0.002% HB THR 41 - HN TYR 107 33.01 +/-12.71 0.755% * 0.0994% (0.10 0.02 0.02) = 0.002% HA1 GLY 108 - HN MET 96 31.29 +/- 5.36 0.097% * 0.6105% (0.60 0.02 0.02) = 0.001% HB3 SER 45 - HN LYS+ 99 21.38 +/- 6.39 0.468% * 0.0894% (0.09 0.02 0.02) = 0.001% HA LYS+ 33 - HN MET 96 22.94 +/- 5.97 0.341% * 0.1081% (0.11 0.02 0.02) = 0.001% HD2 PRO 17 - HN LYS+ 99 23.74 +/- 6.97 0.436% * 0.0831% (0.08 0.02 0.02) = 0.001% HA1 GLY 64 - HN LYS+ 99 26.04 +/- 7.66 0.547% * 0.0439% (0.04 0.02 0.02) = 0.000% HB3 SER 67 - HN LYS+ 99 28.09 +/- 7.42 0.221% * 0.1084% (0.11 0.02 0.02) = 0.000% HA LEU 68 - HN LYS+ 99 26.28 +/- 6.15 0.261% * 0.0894% (0.09 0.02 0.02) = 0.000% HA LEU 68 - HN TYR 107 35.50 +/-12.26 0.339% * 0.0583% (0.06 0.02 0.02) = 0.000% QB SER 95 - HN TYR 107 25.47 +/- 4.64 0.193% * 0.0994% (0.10 0.02 0.02) = 0.000% HA1 GLY 108 - HN LYS+ 99 26.47 +/- 3.84 0.158% * 0.1207% (0.12 0.02 0.02) = 0.000% HB3 SER 67 - HN TYR 107 36.58 +/-12.45 0.245% * 0.0708% (0.07 0.02 0.02) = 0.000% HA1 GLY 64 - HN TYR 107 35.20 +/-11.74 0.442% * 0.0286% (0.03 0.02 0.02) = 0.000% HA LYS+ 33 - HN LYS+ 99 23.22 +/- 6.96 0.432% * 0.0214% (0.02 0.02 0.02) = 0.000% HD2 PRO 17 - HN TYR 107 34.43 +/-10.12 0.148% * 0.0542% (0.05 0.02 0.02) = 0.000% HA LYS+ 33 - HN TYR 107 32.74 +/-12.10 0.525% * 0.0139% (0.01 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 1500 (3.06, 8.17, 122.08 ppm): 15 chemical-shift based assignments, quality = 0.0812, support = 3.51, residual support = 51.2: O HB2 TYR 107 - HN TYR 107 2.87 +/- 0.42 87.594% * 94.8122% (0.08 10.0 3.51 51.20) = 99.944% kept HB2 PHE 91 - HN MET 96 11.51 +/- 1.19 1.775% * 0.8232% (0.71 1.0 0.02 0.02) = 0.018% HD2 ARG+ 47 - HN MET 96 18.41 +/- 4.72 1.076% * 0.8474% (0.73 1.0 0.02 0.02) = 0.011% HE2 LYS+ 34 - HN MET 96 23.71 +/- 7.05 0.796% * 0.9098% (0.78 1.0 0.02 0.02) = 0.009% HD2 ARG+ 47 - HN LYS+ 99 19.47 +/- 5.82 1.839% * 0.1675% (0.14 1.0 0.02 0.02) = 0.004% HB2 PHE 91 - HN LYS+ 99 15.46 +/- 2.77 1.837% * 0.1627% (0.14 1.0 0.02 0.02) = 0.004% HB2 ASN 12 - HN MET 96 18.82 +/- 2.14 0.441% * 0.6666% (0.57 1.0 0.02 0.02) = 0.004% HE2 LYS+ 34 - HN LYS+ 99 23.96 +/- 8.26 1.237% * 0.1798% (0.15 1.0 0.02 0.02) = 0.003% HB2 ASN 12 - HN TYR 107 31.70 +/-10.71 1.174% * 0.0860% (0.07 1.0 0.02 0.02) = 0.001% HB2 TYR 107 - HN MET 96 28.61 +/- 4.45 0.135% * 0.7350% (0.63 1.0 0.02 0.02) = 0.001% HD2 ARG+ 47 - HN TYR 107 31.10 +/-10.41 0.734% * 0.1093% (0.09 1.0 0.02 0.02) = 0.001% HB2 ASN 12 - HN LYS+ 99 20.55 +/- 3.90 0.573% * 0.1317% (0.11 1.0 0.02 0.02) = 0.001% HE2 LYS+ 34 - HN TYR 107 33.33 +/-12.50 0.394% * 0.1174% (0.10 1.0 0.02 0.02) = 0.001% HB2 TYR 107 - HN LYS+ 99 23.43 +/- 3.22 0.218% * 0.1453% (0.12 1.0 0.02 0.02) = 0.000% HB2 PHE 91 - HN TYR 107 31.14 +/- 6.97 0.178% * 0.1062% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 1501 (4.79, 8.38, 122.86 ppm): 3 chemical-shift based assignments, quality = 0.581, support = 6.18, residual support = 67.5: O HA GLN 49 - HN LEU 50 2.25 +/- 0.06 99.776% * 99.9105% (0.58 10.0 6.18 67.46) = 100.000% kept HA GLN 49 - HN ASP- 104 27.72 +/- 6.44 0.114% * 0.0846% (0.49 1.0 0.02 0.02) = 0.000% HA GLN 49 - HN ARG+ 110 38.90 +/-12.68 0.110% * 0.0049% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 1502 (1.06, 8.38, 122.86 ppm): 12 chemical-shift based assignments, quality = 0.758, support = 6.68, residual support = 91.6: O HB3 LEU 50 - HN LEU 50 2.63 +/- 0.37 77.514% * 95.7150% (0.76 10.0 6.70 91.88) = 99.689% kept QB ALA 81 - HN LEU 50 7.26 +/- 0.62 5.185% * 2.4918% (0.52 1.0 0.76 0.02) = 0.174% kept QG2 THR 10 - HN LEU 50 6.76 +/- 0.91 6.447% * 1.4498% (0.15 1.0 1.51 1.27) = 0.126% kept QD2 LEU 71 - HN LEU 50 6.59 +/- 1.72 8.704% * 0.0957% (0.76 1.0 0.02 0.12) = 0.011% QD2 LEU 71 - HN ASP- 104 25.73 +/- 7.01 0.249% * 0.0810% (0.64 1.0 0.02 0.02) = 0.000% QB ALA 81 - HN ASP- 104 22.71 +/- 5.64 0.277% * 0.0558% (0.44 1.0 0.02 0.02) = 0.000% HB3 LEU 50 - HN ASP- 104 29.07 +/- 7.43 0.128% * 0.0810% (0.64 1.0 0.02 0.02) = 0.000% QD2 LEU 71 - HN ARG+ 110 33.99 +/-12.47 0.855% * 0.0047% (0.04 1.0 0.02 0.02) = 0.000% QG2 THR 10 - HN ASP- 104 23.39 +/- 5.66 0.186% * 0.0162% (0.13 1.0 0.02 0.02) = 0.000% HB3 LEU 50 - HN ARG+ 110 39.88 +/-13.48 0.148% * 0.0047% (0.04 1.0 0.02 0.02) = 0.000% QB ALA 81 - HN ARG+ 110 31.75 +/-10.69 0.174% * 0.0033% (0.03 1.0 0.02 0.02) = 0.000% QG2 THR 10 - HN ARG+ 110 32.58 +/-10.60 0.133% * 0.0009% (0.01 1.0 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 1503 (8.36, 8.38, 122.86 ppm): 2 diagonal assignments: HN ASP- 104 - HN ASP- 104 (0.61) kept HN LEU 50 - HN LEU 50 (0.31) kept Peak 1504 (0.82, 8.38, 122.86 ppm): 30 chemical-shift based assignments, quality = 0.598, support = 0.78, residual support = 6.96: QD2 LEU 61 - HN LEU 50 7.12 +/- 2.32 15.418% * 69.5202% (0.66 0.97 8.72) = 75.879% kept QG2 ILE 79 - HN LEU 50 4.90 +/- 1.61 27.856% * 9.3346% (0.46 0.19 0.26) = 18.407% kept QG2 ILE 9 - HN LEU 50 9.10 +/- 1.83 5.446% * 4.8426% (0.23 0.19 0.02) = 1.867% kept QD2 LEU 7 - HN LEU 50 7.60 +/- 1.10 6.740% * 2.8984% (0.12 0.23 21.40) = 1.383% kept QD1 ILE 9 - HN LEU 50 9.24 +/- 1.77 4.167% * 3.4931% (0.17 0.19 0.02) = 1.030% kept QD2 LEU 28 - HN LEU 50 5.53 +/- 2.23 21.791% * 0.3266% (0.15 0.02 0.02) = 0.504% kept HG LEU 71 - HN LEU 50 7.74 +/- 1.19 5.064% * 1.2611% (0.58 0.02 0.12) = 0.452% kept QG2 VAL 84 - HN LEU 50 10.15 +/- 0.71 2.456% * 0.9343% (0.43 0.02 0.02) = 0.162% kept QG2 VAL 39 - HN LEU 50 11.58 +/- 0.93 1.554% * 0.5629% (0.26 0.02 0.02) = 0.062% QG2 VAL 84 - HN ASP- 104 21.22 +/- 6.75 0.948% * 0.7908% (0.36 0.02 0.02) = 0.053% QG1 VAL 84 - HN LEU 50 11.65 +/- 1.01 1.555% * 0.4588% (0.21 0.02 0.02) = 0.050% QG1 VAL 84 - HN ASP- 104 21.02 +/- 7.91 1.528% * 0.3884% (0.18 0.02 0.02) = 0.042% QG2 VAL 39 - HN ASP- 104 23.86 +/- 7.73 0.818% * 0.4765% (0.22 0.02 0.02) = 0.028% QD2 LEU 61 - HN ASP- 104 23.61 +/- 6.58 0.301% * 1.2117% (0.56 0.02 0.02) = 0.026% QG2 ILE 79 - HN ASP- 104 23.90 +/- 5.74 0.235% * 0.8472% (0.39 0.02 0.02) = 0.014% HG LEU 71 - HN ASP- 104 30.73 +/- 8.42 0.127% * 1.0675% (0.49 0.02 0.02) = 0.010% QG2 ILE 9 - HN ASP- 104 24.16 +/- 6.43 0.254% * 0.4311% (0.20 0.02 0.02) = 0.008% QD2 LEU 7 - HN ASP- 104 25.75 +/- 8.19 0.376% * 0.2155% (0.10 0.02 0.02) = 0.006% QD1 ILE 9 - HN ASP- 104 24.20 +/- 5.77 0.249% * 0.3110% (0.14 0.02 0.02) = 0.005% QD2 LEU 28 - HN ASP- 104 24.99 +/- 6.68 0.223% * 0.2764% (0.13 0.02 0.02) = 0.004% HG LEU 71 - HN ARG+ 110 40.83 +/-14.75 0.423% * 0.0623% (0.03 0.02 0.02) = 0.002% QD2 LEU 61 - HN ARG+ 110 33.26 +/-11.26 0.331% * 0.0708% (0.03 0.02 0.02) = 0.002% QG2 VAL 39 - HN ARG+ 110 32.95 +/-11.62 0.392% * 0.0278% (0.01 0.02 0.02) = 0.001% QG2 ILE 79 - HN ARG+ 110 32.52 +/-11.14 0.217% * 0.0495% (0.02 0.02 0.02) = 0.001% QG2 VAL 84 - HN ARG+ 110 31.19 +/- 9.65 0.211% * 0.0462% (0.02 0.02 0.02) = 0.001% QG2 ILE 9 - HN ARG+ 110 32.95 +/-11.50 0.296% * 0.0252% (0.01 0.02 0.02) = 0.001% QG1 VAL 84 - HN ARG+ 110 31.09 +/-10.23 0.247% * 0.0227% (0.01 0.02 0.02) = 0.000% QD2 LEU 28 - HN ARG+ 110 33.64 +/-11.79 0.321% * 0.0161% (0.01 0.02 0.02) = 0.000% QD1 ILE 9 - HN ARG+ 110 32.65 +/-11.18 0.269% * 0.0182% (0.01 0.02 0.02) = 0.000% QD2 LEU 7 - HN ARG+ 110 34.64 +/-12.16 0.185% * 0.0126% (0.01 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.11 A, kept. Peak 1505 (5.23, 8.38, 122.86 ppm): 9 chemical-shift based assignments, quality = 0.754, support = 6.11, residual support = 91.8: O HA LEU 50 - HN LEU 50 2.92 +/- 0.03 92.369% * 97.4385% (0.75 10.0 6.12 91.88) = 99.891% kept HA ALA 81 - HN LEU 50 8.35 +/- 0.53 4.136% * 2.3336% (0.55 1.0 0.65 0.02) = 0.107% kept HA TYR 22 - HN LEU 50 11.10 +/- 1.78 2.255% * 0.0404% (0.31 1.0 0.02 13.98) = 0.001% HA ALA 81 - HN ASP- 104 26.78 +/- 6.74 0.327% * 0.0604% (0.47 1.0 0.02 0.02) = 0.000% HA LEU 50 - HN ASP- 104 28.84 +/- 7.28 0.210% * 0.0825% (0.64 1.0 0.02 0.02) = 0.000% HA TYR 22 - HN ASP- 104 31.28 +/- 9.73 0.230% * 0.0342% (0.26 1.0 0.02 0.02) = 0.000% HA LEU 50 - HN ARG+ 110 39.87 +/-13.13 0.190% * 0.0048% (0.04 1.0 0.02 0.02) = 0.000% HA ALA 81 - HN ARG+ 110 38.07 +/-12.33 0.155% * 0.0035% (0.03 1.0 0.02 0.02) = 0.000% HA TYR 22 - HN ARG+ 110 41.11 +/-15.09 0.129% * 0.0020% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 1506 (1.85, 8.38, 122.86 ppm): 39 chemical-shift based assignments, quality = 0.619, support = 6.49, residual support = 87.3: O HB2 LEU 50 - HN LEU 50 3.14 +/- 0.53 34.797% * 78.8464% (0.64 10.0 6.69 91.88) = 94.715% kept QB GLU- 60 - HN LEU 50 5.00 +/- 1.16 14.335% * 3.5663% (0.23 1.0 2.45 0.24) = 1.765% kept HB2 LYS+ 58 - HN LEU 50 6.73 +/- 1.01 5.161% * 9.7328% (0.43 1.0 3.64 9.25) = 1.734% kept HB3 LYS+ 58 - HN LEU 50 5.62 +/- 0.94 8.326% * 3.7372% (0.14 1.0 4.35 9.25) = 1.074% kept QB LYS+ 32 - HN LEU 50 6.73 +/- 2.13 10.415% * 1.0959% (0.70 1.0 0.25 4.15) = 0.394% kept QG2 THR 10 - HN LEU 50 6.76 +/- 0.91 4.284% * 1.0327% (0.11 1.0 1.51 1.27) = 0.153% kept HG2 LYS+ 32 - HN LEU 50 8.60 +/- 1.65 3.627% * 1.1597% (0.55 1.0 0.34 4.15) = 0.145% kept HG LEU 35 - HN LEU 50 6.97 +/- 1.63 6.118% * 0.0291% (0.23 1.0 0.02 0.54) = 0.006% HB2 LEU 35 - HN LEU 50 7.67 +/- 1.73 5.097% * 0.0291% (0.23 1.0 0.02 0.54) = 0.005% HB VAL 82 - HN LEU 50 12.09 +/- 0.91 0.709% * 0.0871% (0.70 1.0 0.02 0.02) = 0.002% HG3 PRO 17 - HN LEU 50 14.49 +/- 2.73 0.651% * 0.0847% (0.68 1.0 0.02 0.02) = 0.002% HB2 LYS+ 69 - HN LEU 50 12.45 +/- 1.15 0.720% * 0.0262% (0.21 1.0 0.02 0.67) = 0.001% HB3 MET 46 - HN LEU 50 11.00 +/- 1.00 1.049% * 0.0165% (0.13 1.0 0.02 0.02) = 0.001% QB LYS+ 32 - HN ASP- 104 25.56 +/- 7.03 0.196% * 0.0738% (0.59 1.0 0.02 0.02) = 0.000% HB VAL 82 - HN ASP- 104 26.62 +/- 7.02 0.193% * 0.0738% (0.59 1.0 0.02 0.02) = 0.000% QB GLU- 60 - HN ASP- 104 24.88 +/- 6.09 0.477% * 0.0247% (0.20 1.0 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN ASP- 104 30.38 +/- 8.54 0.181% * 0.0452% (0.36 1.0 0.02 0.02) = 0.000% HG3 PRO 17 - HN ASP- 104 29.65 +/- 7.81 0.098% * 0.0717% (0.58 1.0 0.02 0.02) = 0.000% HB2 LEU 50 - HN ASP- 104 29.12 +/- 7.31 0.103% * 0.0667% (0.54 1.0 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN ASP- 104 29.14 +/- 8.19 0.110% * 0.0580% (0.47 1.0 0.02 0.02) = 0.000% HB3 MET 46 - HN ASP- 104 26.25 +/- 7.93 0.244% * 0.0140% (0.11 1.0 0.02 0.02) = 0.000% HG LEU 35 - HN ASP- 104 28.60 +/- 7.54 0.104% * 0.0247% (0.20 1.0 0.02 0.02) = 0.000% HB2 LEU 35 - HN ASP- 104 28.47 +/- 7.94 0.099% * 0.0247% (0.20 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ASP- 104 30.24 +/- 8.29 0.160% * 0.0145% (0.12 1.0 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN ASP- 104 33.75 +/-10.43 0.089% * 0.0222% (0.18 1.0 0.02 0.02) = 0.000% QG2 THR 10 - HN ASP- 104 23.39 +/- 5.66 0.167% * 0.0116% (0.09 1.0 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN ARG+ 110 41.10 +/-14.25 0.460% * 0.0026% (0.02 1.0 0.02 0.02) = 0.000% QB LYS+ 32 - HN ARG+ 110 34.92 +/-12.29 0.241% * 0.0043% (0.03 1.0 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN ARG+ 110 39.25 +/-14.13 0.198% * 0.0034% (0.03 1.0 0.02 0.02) = 0.000% HG3 PRO 17 - HN ARG+ 110 40.12 +/-12.48 0.126% * 0.0042% (0.03 1.0 0.02 0.02) = 0.000% HB2 LEU 50 - HN ARG+ 110 39.92 +/-13.18 0.112% * 0.0039% (0.03 1.0 0.02 0.02) = 0.000% HB VAL 82 - HN ARG+ 110 37.87 +/-12.24 0.095% * 0.0043% (0.03 1.0 0.02 0.02) = 0.000% QB GLU- 60 - HN ARG+ 110 34.93 +/-11.15 0.274% * 0.0014% (0.01 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ARG+ 110 40.96 +/-14.01 0.342% * 0.0008% (0.01 1.0 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN ARG+ 110 43.31 +/-15.76 0.188% * 0.0013% (0.01 1.0 0.02 0.02) = 0.000% HB2 LEU 35 - HN ARG+ 110 39.20 +/-13.56 0.104% * 0.0014% (0.01 1.0 0.02 0.02) = 0.000% HG LEU 35 - HN ARG+ 110 39.34 +/-13.40 0.097% * 0.0014% (0.01 1.0 0.02 0.02) = 0.000% QG2 THR 10 - HN ARG+ 110 32.58 +/-10.60 0.139% * 0.0007% (0.01 1.0 0.02 0.02) = 0.000% HB3 MET 46 - HN ARG+ 110 37.41 +/-12.76 0.114% * 0.0008% (0.01 1.0 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 1507 (0.14, 8.38, 122.86 ppm): 3 chemical-shift based assignments, quality = 0.461, support = 7.44, residual support = 15.3: QD2 LEU 57 - HN LEU 50 2.33 +/- 0.63 98.942% * 99.7597% (0.46 7.44 15.31) = 99.999% kept QD2 LEU 57 - HN ASP- 104 23.82 +/- 5.61 0.505% * 0.2270% (0.39 0.02 0.02) = 0.001% QD2 LEU 57 - HN ARG+ 110 33.26 +/-10.45 0.553% * 0.0133% (0.02 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 1508 (1.60, 8.38, 122.86 ppm): 39 chemical-shift based assignments, quality = 0.65, support = 5.79, residual support = 51.3: HB3 GLN 49 - HN LEU 50 3.64 +/- 0.54 31.452% * 45.2025% (0.68 6.64 67.46) = 72.105% kept HB3 LYS+ 58 - HN LEU 50 5.62 +/- 0.94 11.985% * 29.1685% (0.67 4.35 9.25) = 17.730% kept HB2 LEU 57 - HN LEU 50 5.92 +/- 0.79 9.401% * 10.1792% (0.37 2.75 15.31) = 4.853% kept QG2 THR 10 - HN LEU 50 6.76 +/- 0.91 6.349% * 8.3309% (0.55 1.51 1.27) = 2.683% kept QD LYS+ 58 - HN LEU 50 6.63 +/- 1.08 8.975% * 5.6270% (0.23 2.40 9.25) = 2.561% kept HG2 LYS+ 34 - HN LEU 50 10.84 +/- 3.68 8.702% * 0.0266% (0.13 0.02 0.02) = 0.012% HB VAL 73 - HN LEU 50 8.49 +/- 1.74 3.639% * 0.0570% (0.29 0.02 2.90) = 0.011% HB3 LEU 37 - HN LEU 50 13.74 +/- 2.87 1.051% * 0.1515% (0.76 0.02 0.02) = 0.008% QD LYS+ 66 - HN LEU 50 11.92 +/- 0.95 1.007% * 0.1402% (0.70 0.02 0.02) = 0.007% HG3 LYS+ 34 - HN LEU 50 10.79 +/- 3.27 5.062% * 0.0266% (0.13 0.02 0.02) = 0.007% HG2 ARG+ 47 - HN LEU 50 9.42 +/- 1.13 2.170% * 0.0518% (0.26 0.02 0.02) = 0.006% HD3 LYS+ 34 - HN LEU 50 11.20 +/- 2.69 2.461% * 0.0338% (0.17 0.02 0.02) = 0.004% HG2 ARG+ 47 - HN ASP- 104 26.08 +/- 6.90 0.940% * 0.0439% (0.22 0.02 0.02) = 0.002% HB3 GLN 49 - HN ASP- 104 27.63 +/- 6.56 0.289% * 0.1153% (0.58 0.02 0.02) = 0.002% QD LYS+ 58 - HN ASP- 104 27.21 +/- 8.20 0.740% * 0.0397% (0.20 0.02 0.02) = 0.001% HB3 LYS+ 58 - HN ASP- 104 30.24 +/- 8.29 0.220% * 0.1135% (0.57 0.02 0.02) = 0.001% HB3 LEU 37 - HN ASP- 104 28.50 +/- 9.38 0.185% * 0.1283% (0.64 0.02 0.02) = 0.001% QG2 THR 10 - HN ASP- 104 23.39 +/- 5.66 0.225% * 0.0932% (0.47 0.02 0.02) = 0.001% QD LYS+ 66 - HN ASP- 104 29.83 +/- 8.81 0.145% * 0.1187% (0.59 0.02 0.02) = 0.001% HB2 LEU 57 - HN ASP- 104 28.58 +/- 6.81 0.205% * 0.0626% (0.31 0.02 0.02) = 0.001% HB VAL 73 - HN ASP- 104 31.69 +/-10.17 0.192% * 0.0483% (0.24 0.02 0.02) = 0.000% QD LYS+ 66 - HN ARG+ 110 38.06 +/-14.25 1.139% * 0.0069% (0.03 0.02 0.02) = 0.000% QB ARG+ 115 - HN LEU 50 47.14 +/-14.63 0.101% * 0.0624% (0.31 0.02 0.02) = 0.000% HD3 LYS+ 34 - HN ASP- 104 29.15 +/- 8.76 0.116% * 0.0286% (0.14 0.02 0.02) = 0.000% QB ARG+ 115 - HN ASP- 104 32.37 +/- 2.57 0.052% * 0.0529% (0.26 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ARG+ 110 40.96 +/-14.01 0.369% * 0.0066% (0.03 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN ASP- 104 29.59 +/- 8.68 0.106% * 0.0225% (0.11 0.02 0.02) = 0.000% HG2 LYS+ 34 - HN ASP- 104 29.83 +/- 8.75 0.102% * 0.0225% (0.11 0.02 0.02) = 0.000% HB3 LEU 37 - HN ARG+ 110 38.47 +/-14.65 0.305% * 0.0075% (0.04 0.02 0.02) = 0.000% QB ARG+ 115 - HN ARG+ 110 16.59 +/- 0.97 0.393% * 0.0031% (0.02 0.02 0.02) = 0.000% QG2 THR 10 - HN ARG+ 110 32.58 +/-10.60 0.204% * 0.0054% (0.03 0.02 0.02) = 0.000% HB3 GLN 49 - HN ARG+ 110 38.96 +/-12.58 0.155% * 0.0067% (0.03 0.02 0.02) = 0.000% QD LYS+ 58 - HN ARG+ 110 37.16 +/-12.51 0.423% * 0.0023% (0.01 0.02 0.02) = 0.000% HB2 LEU 57 - HN ARG+ 110 40.25 +/-12.16 0.205% * 0.0037% (0.02 0.02 0.02) = 0.000% HB VAL 73 - HN ARG+ 110 41.86 +/-15.58 0.260% * 0.0028% (0.01 0.02 0.02) = 0.000% HD3 LYS+ 34 - HN ARG+ 110 38.99 +/-14.47 0.220% * 0.0017% (0.01 0.02 0.02) = 0.000% HG2 ARG+ 47 - HN ARG+ 110 37.70 +/-11.66 0.133% * 0.0026% (0.01 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN ARG+ 110 39.18 +/-14.42 0.179% * 0.0013% (0.01 0.02 0.02) = 0.000% HG2 LYS+ 34 - HN ARG+ 110 39.46 +/-14.40 0.144% * 0.0013% (0.01 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.01 A, kept. Peak 1509 (2.23, 8.38, 122.86 ppm): 18 chemical-shift based assignments, quality = 0.51, support = 5.91, residual support = 67.4: HG2 GLN 49 - HN LEU 50 4.91 +/- 0.72 31.858% * 82.2946% (0.64 5.69 67.46) = 76.437% kept HB2 GLN 49 - HN LEU 50 4.02 +/- 0.31 51.593% * 15.5985% (0.10 6.66 67.46) = 23.463% kept HG2 MET 46 - HN LEU 50 10.83 +/- 1.61 3.981% * 0.3197% (0.70 0.02 0.02) = 0.037% QG GLU- 94 - HN LEU 50 18.45 +/- 5.35 2.063% * 0.3456% (0.76 0.02 0.02) = 0.021% HG2 PRO 23 - HN LEU 50 11.45 +/- 2.40 3.255% * 0.2101% (0.46 0.02 1.85) = 0.020% HG3 GLU- 36 - HN LEU 50 11.39 +/- 1.71 2.979% * 0.0771% (0.17 0.02 0.02) = 0.007% HG2 MET 46 - HN ASP- 104 26.92 +/- 8.15 0.532% * 0.2706% (0.59 0.02 0.02) = 0.004% HG2 GLN 49 - HN ASP- 104 26.97 +/- 6.02 0.520% * 0.2449% (0.54 0.02 0.02) = 0.004% QG GLU- 94 - HN ASP- 104 21.27 +/- 2.74 0.409% * 0.2925% (0.64 0.02 0.02) = 0.003% HG2 PRO 23 - HN ASP- 104 31.53 +/-10.16 0.414% * 0.1778% (0.39 0.02 0.02) = 0.002% HG3 GLU- 36 - HN ASP- 104 27.43 +/- 8.63 0.354% * 0.0653% (0.14 0.02 0.02) = 0.001% HB2 GLN 49 - HN ASP- 104 27.61 +/- 6.30 0.377% * 0.0397% (0.09 0.02 0.02) = 0.000% HG2 MET 46 - HN ARG+ 110 38.01 +/-13.33 0.309% * 0.0158% (0.03 0.02 0.02) = 0.000% HG2 GLN 49 - HN ARG+ 110 38.59 +/-11.64 0.204% * 0.0143% (0.03 0.02 0.02) = 0.000% HG2 PRO 23 - HN ARG+ 110 41.06 +/-15.62 0.228% * 0.0104% (0.02 0.02 0.02) = 0.000% QG GLU- 94 - HN ARG+ 110 32.98 +/- 6.40 0.130% * 0.0171% (0.04 0.02 0.02) = 0.000% HG3 GLU- 36 - HN ARG+ 110 37.93 +/-14.07 0.557% * 0.0038% (0.01 0.02 0.02) = 0.000% HB2 GLN 49 - HN ARG+ 110 39.03 +/-12.23 0.237% * 0.0023% (0.01 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 1510 (6.91, 8.38, 122.86 ppm): 9 chemical-shift based assignments, quality = 0.651, support = 4.67, residual support = 11.8: HN GLY 59 - HN LEU 50 3.09 +/- 0.85 77.386% * 92.2237% (0.66 4.72 11.72) = 98.244% kept QD TYR 22 - HN LEU 50 7.56 +/- 1.74 18.843% * 6.7270% (0.15 1.51 13.98) = 1.745% kept HD22 ASN 88 - HN LEU 50 15.24 +/- 2.66 1.664% * 0.3268% (0.55 0.02 0.02) = 0.007% HN GLY 59 - HN ASP- 104 28.99 +/- 7.28 0.411% * 0.3305% (0.56 0.02 0.02) = 0.002% HD22 ASN 88 - HN ASP- 104 26.83 +/- 7.27 0.437% * 0.2767% (0.47 0.02 0.02) = 0.002% QD TYR 22 - HN ASP- 104 26.72 +/- 7.92 0.351% * 0.0754% (0.13 0.02 0.02) = 0.000% HN GLY 59 - HN ARG+ 110 40.11 +/-13.09 0.314% * 0.0193% (0.03 0.02 0.02) = 0.000% HD22 ASN 88 - HN ARG+ 110 38.00 +/-12.05 0.287% * 0.0162% (0.03 0.02 0.02) = 0.000% QD TYR 22 - HN ARG+ 110 35.73 +/-12.96 0.307% * 0.0044% (0.01 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 1511 (4.42, 8.38, 122.86 ppm): 27 chemical-shift based assignments, quality = 0.609, support = 1.55, residual support = 3.44: O HA SER 103 - HN ASP- 104 2.26 +/- 0.06 71.157% * 85.6753% (0.61 10.0 1.52 3.08) = 95.890% kept HA1 GLY 59 - HN LEU 50 4.27 +/- 1.06 20.243% * 12.8851% (0.61 1.0 2.28 11.72) = 4.103% kept HA GLN 56 - HN LEU 50 8.81 +/- 0.65 1.251% * 0.1079% (0.58 1.0 0.02 0.02) = 0.002% HA TYR 107 - HN ASP- 104 11.55 +/- 0.83 0.580% * 0.1103% (0.59 1.0 0.02 0.02) = 0.001% HB THR 42 - HN LEU 50 15.04 +/- 1.79 0.343% * 0.1399% (0.75 1.0 0.02 0.02) = 0.001% HA TYR 77 - HN LEU 50 9.66 +/- 1.39 1.221% * 0.0352% (0.19 1.0 0.02 6.72) = 0.001% HA ASP- 30 - HN LEU 50 11.67 +/- 1.46 0.726% * 0.0436% (0.23 1.0 0.02 0.02) = 0.000% HA ASP- 70 - HN LEU 50 11.77 +/- 1.85 0.691% * 0.0352% (0.19 1.0 0.02 0.02) = 0.000% HB THR 42 - HN ASP- 104 27.69 +/- 9.89 0.130% * 0.1184% (0.64 1.0 0.02 0.02) = 0.000% HA GLN 56 - HN ASP- 104 29.96 +/- 8.33 0.164% * 0.0913% (0.49 1.0 0.02 0.02) = 0.000% HA TYR 107 - HN LEU 50 33.88 +/-10.49 0.112% * 0.1303% (0.70 1.0 0.02 0.02) = 0.000% HA SER 103 - HN LEU 50 27.22 +/- 6.29 0.073% * 0.1335% (0.72 1.0 0.02 0.02) = 0.000% HA TYR 107 - HN ARG+ 110 8.42 +/- 0.28 1.395% * 0.0064% (0.03 1.0 0.02 0.02) = 0.000% HA1 GLY 59 - HN ASP- 104 29.02 +/- 7.46 0.088% * 0.0957% (0.52 1.0 0.02 0.02) = 0.000% HA SER 113 - HN LEU 50 48.16 +/-14.88 0.028% * 0.1399% (0.75 1.0 0.02 0.02) = 0.000% HA TYR 77 - HN ASP- 104 31.24 +/- 9.89 0.125% * 0.0298% (0.16 1.0 0.02 0.02) = 0.000% HA SER 113 - HN ASP- 104 30.44 +/- 2.10 0.031% * 0.1184% (0.64 1.0 0.02 0.02) = 0.000% HA SER 113 - HN ARG+ 110 12.01 +/- 0.35 0.476% * 0.0069% (0.04 1.0 0.02 0.02) = 0.000% HA ASP- 30 - HN ASP- 104 30.53 +/- 8.92 0.060% * 0.0369% (0.20 1.0 0.02 0.02) = 0.000% HA ASP- 70 - HN ASP- 104 33.51 +/-10.21 0.065% * 0.0298% (0.16 1.0 0.02 0.02) = 0.000% HB THR 42 - HN ARG+ 110 38.03 +/-14.54 0.193% * 0.0069% (0.04 1.0 0.02 0.02) = 0.000% HA1 GLY 59 - HN ARG+ 110 39.93 +/-13.25 0.165% * 0.0056% (0.03 1.0 0.02 0.02) = 0.000% HA SER 103 - HN ARG+ 110 21.22 +/- 1.92 0.103% * 0.0066% (0.04 1.0 0.02 0.02) = 0.000% HA ASP- 70 - HN ARG+ 110 43.23 +/-16.25 0.356% * 0.0017% (0.01 1.0 0.02 0.02) = 0.000% HA GLN 56 - HN ARG+ 110 41.78 +/-12.83 0.082% * 0.0053% (0.03 1.0 0.02 0.02) = 0.000% HA ASP- 30 - HN ARG+ 110 40.07 +/-14.85 0.100% * 0.0022% (0.01 1.0 0.02 0.02) = 0.000% HA TYR 77 - HN ARG+ 110 42.02 +/-14.37 0.044% * 0.0017% (0.01 1.0 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 1512 (2.65, 8.38, 122.86 ppm): 18 chemical-shift based assignments, quality = 0.478, support = 0.304, residual support = 0.37: QB ASP- 105 - HN ASP- 104 4.86 +/- 0.74 39.293% * 36.4644% (0.62 0.24 0.13) = 63.148% kept QB MET 102 - HN ASP- 104 5.58 +/- 0.34 27.363% * 25.1171% (0.22 0.46 0.19) = 30.290% kept HE2 LYS+ 32 - HN LEU 50 10.38 +/- 1.83 7.135% * 17.7678% (0.29 0.25 4.15) = 5.587% kept QB ASP- 105 - HN LEU 50 26.00 +/- 7.84 1.291% * 3.6326% (0.73 0.02 0.02) = 0.207% kept HB2 ASP- 75 - HN LEU 50 14.51 +/- 0.79 1.518% * 2.5856% (0.52 0.02 0.02) = 0.173% kept HB3 ASP- 70 - HN LEU 50 11.83 +/- 1.61 3.065% * 1.1618% (0.23 0.02 0.02) = 0.157% kept HB2 ASP- 75 - HN ASP- 104 33.89 +/-12.07 1.419% * 2.1887% (0.44 0.02 0.02) = 0.137% kept QB ASP- 112 - HN ARG+ 110 7.70 +/- 0.45 10.230% * 0.1857% (0.04 0.02 0.02) = 0.084% QB ASP- 112 - HN LEU 50 40.49 +/-12.66 0.411% * 3.7558% (0.76 0.02 0.02) = 0.068% QB ASP- 112 - HN ASP- 104 24.22 +/- 1.75 0.363% * 3.1792% (0.64 0.02 0.02) = 0.051% QB MET 102 - HN LEU 50 23.10 +/- 5.52 0.633% * 1.2840% (0.26 0.02 0.02) = 0.036% HE2 LYS+ 32 - HN ASP- 104 28.96 +/- 8.05 0.357% * 1.1958% (0.24 0.02 0.02) = 0.019% QB ASP- 105 - HN ARG+ 110 13.53 +/- 0.98 2.071% * 0.1796% (0.04 0.02 0.02) = 0.016% HB3 ASP- 70 - HN ASP- 104 33.34 +/- 9.67 0.344% * 0.9834% (0.20 0.02 0.02) = 0.015% HB3 ASP- 70 - HN ARG+ 110 42.90 +/-15.96 3.155% * 0.0574% (0.01 0.02 0.02) = 0.008% HE2 LYS+ 32 - HN ARG+ 110 38.81 +/-14.16 0.564% * 0.0698% (0.01 0.02 0.02) = 0.002% QB MET 102 - HN ARG+ 110 21.33 +/- 1.73 0.555% * 0.0635% (0.01 0.02 0.02) = 0.002% HB2 ASP- 75 - HN ARG+ 110 44.31 +/-15.42 0.233% * 0.1278% (0.03 0.02 0.02) = 0.001% Distance limit 4.71 A violated in 0 structures by 0.07 A, kept. Not enough support, support cutoff is 0.39 Peak unassigned. Peak 1514 (2.02, 8.38, 122.86 ppm): 42 chemical-shift based assignments, quality = 0.456, support = 5.25, residual support = 53.1: HG3 GLN 49 - HN LEU 50 4.44 +/- 0.72 24.037% * 58.2573% (0.43 6.38 67.46) = 78.616% kept HG3 GLU- 60 - HN LEU 50 7.05 +/- 1.42 8.847% * 20.2716% (0.66 1.45 0.24) = 10.068% kept QG MET 102 - HN ASP- 104 4.60 +/- 0.57 24.575% * 4.3673% (0.22 0.94 0.19) = 6.025% kept HB ILE 79 - HN LEU 50 7.10 +/- 1.08 7.666% * 10.9970% (0.76 0.68 0.26) = 4.733% kept HB ILE 9 - HN LEU 50 11.16 +/- 1.99 2.807% * 1.3741% (0.34 0.19 0.02) = 0.217% kept HB3 LYS+ 34 - HN LEU 50 9.40 +/- 3.05 11.965% * 0.1955% (0.46 0.02 0.02) = 0.131% kept QB MET 18 - HN LEU 50 10.97 +/- 1.87 5.460% * 0.3049% (0.72 0.02 0.02) = 0.093% QB LYS+ 99 - HN ASP- 104 12.52 +/- 1.35 1.326% * 0.2723% (0.64 0.02 0.02) = 0.020% HG3 MET 46 - HN LEU 50 11.66 +/- 1.71 1.500% * 0.2214% (0.52 0.02 0.02) = 0.019% QG MET 96 - HN LEU 50 19.85 +/- 4.93 0.782% * 0.2464% (0.58 0.02 0.02) = 0.011% QG MET 96 - HN ASP- 104 17.87 +/- 3.17 0.782% * 0.2085% (0.49 0.02 0.02) = 0.009% HG3 GLU- 60 - HN ASP- 104 27.76 +/- 7.32 0.610% * 0.2367% (0.56 0.02 0.02) = 0.008% QB LYS+ 99 - HN LEU 50 19.88 +/- 4.86 0.433% * 0.3217% (0.76 0.02 0.02) = 0.008% HB VAL 97 - HN LEU 50 22.21 +/- 5.30 0.367% * 0.2693% (0.64 0.02 0.02) = 0.006% HB3 MET 26 - HN LEU 50 13.28 +/- 2.05 1.866% * 0.0497% (0.12 0.02 0.02) = 0.005% HB VAL 97 - HN ASP- 104 18.84 +/- 1.94 0.350% * 0.2279% (0.54 0.02 0.02) = 0.004% HG3 MET 46 - HN ASP- 104 26.45 +/- 8.37 0.410% * 0.1874% (0.44 0.02 0.02) = 0.004% HB2 GLU- 19 - HN LEU 50 14.93 +/- 2.34 0.813% * 0.0718% (0.17 0.02 0.02) = 0.003% QB MET 18 - HN ASP- 104 26.07 +/- 6.48 0.221% * 0.2581% (0.61 0.02 0.02) = 0.003% HB ILE 79 - HN ASP- 104 29.06 +/- 7.42 0.164% * 0.2723% (0.64 0.02 0.02) = 0.003% HG3 GLN 49 - HN ASP- 104 27.40 +/- 5.93 0.247% * 0.1545% (0.36 0.02 0.02) = 0.002% QG MET 102 - HN LEU 50 23.67 +/- 5.87 0.312% * 0.1100% (0.26 0.02 0.02) = 0.002% HB VAL 114 - HN LEU 50 49.77 +/-15.54 0.082% * 0.3160% (0.75 0.02 0.02) = 0.001% HB3 LYS+ 34 - HN ASP- 104 29.43 +/- 8.39 0.152% * 0.1655% (0.39 0.02 0.02) = 0.001% HB ILE 9 - HN ASP- 104 29.12 +/- 7.30 0.170% * 0.1223% (0.29 0.02 0.02) = 0.001% HB VAL 114 - HN ASP- 104 32.82 +/- 2.89 0.064% * 0.2675% (0.63 0.02 0.02) = 0.001% HB2 GLU- 19 - HN ASP- 104 31.84 +/- 9.34 0.207% * 0.0608% (0.14 0.02 0.02) = 0.001% HB VAL 114 - HN ARG+ 110 14.83 +/- 1.42 0.782% * 0.0156% (0.04 0.02 0.02) = 0.001% HB3 MET 26 - HN ASP- 104 32.95 +/-10.37 0.240% * 0.0421% (0.10 0.02 0.02) = 0.001% QB MET 18 - HN ARG+ 110 35.24 +/-12.06 0.406% * 0.0151% (0.04 0.02 0.02) = 0.000% HG3 GLU- 60 - HN ARG+ 110 39.13 +/-12.78 0.337% * 0.0138% (0.03 0.02 0.02) = 0.000% HB ILE 79 - HN ARG+ 110 39.53 +/-13.73 0.170% * 0.0159% (0.04 0.02 0.02) = 0.000% QB LYS+ 99 - HN ARG+ 110 27.12 +/- 3.72 0.131% * 0.0159% (0.04 0.02 0.02) = 0.000% HG3 MET 46 - HN ARG+ 110 37.61 +/-13.13 0.181% * 0.0109% (0.03 0.02 0.02) = 0.000% HB2 GLU- 19 - HN ARG+ 110 41.70 +/-14.74 0.444% * 0.0035% (0.01 0.02 0.02) = 0.000% HG3 GLN 49 - HN ARG+ 110 38.86 +/-11.71 0.169% * 0.0090% (0.02 0.02 0.02) = 0.000% QG MET 102 - HN ARG+ 110 20.20 +/- 1.88 0.277% * 0.0054% (0.01 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN ARG+ 110 39.34 +/-14.20 0.149% * 0.0097% (0.02 0.02 0.02) = 0.000% HB ILE 9 - HN ARG+ 110 39.36 +/-13.55 0.195% * 0.0071% (0.02 0.02 0.02) = 0.000% QG MET 96 - HN ARG+ 110 31.22 +/- 5.35 0.098% * 0.0122% (0.03 0.02 0.02) = 0.000% HB VAL 97 - HN ARG+ 110 34.23 +/- 4.92 0.066% * 0.0133% (0.03 0.02 0.02) = 0.000% HB3 MET 26 - HN ARG+ 110 42.26 +/-15.51 0.138% * 0.0025% (0.01 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 1515 (3.83, 8.38, 122.86 ppm): 15 chemical-shift based assignments, quality = 0.461, support = 1.82, residual support = 6.01: QB SER 103 - HN ASP- 104 3.52 +/- 0.33 80.633% * 39.5187% (0.44 1.82 3.08) = 88.563% kept HA LEU 31 - HN LEU 50 8.64 +/- 1.27 7.286% * 55.8965% (0.61 1.86 29.00) = 11.319% kept HA1 GLY 64 - HN LEU 50 11.22 +/- 1.53 3.391% * 0.6494% (0.66 0.02 0.02) = 0.061% HD2 PRO 17 - HN LEU 50 15.56 +/- 2.62 1.852% * 0.4541% (0.46 0.02 0.02) = 0.023% QB SER 103 - HN LEU 50 23.97 +/- 5.82 0.635% * 0.5142% (0.52 0.02 0.02) = 0.009% HA1 GLY 64 - HN ASP- 104 30.87 +/- 8.83 0.343% * 0.5497% (0.56 0.02 0.02) = 0.005% QB SER 113 - HN LEU 50 42.52 +/-13.30 0.252% * 0.7469% (0.76 0.02 0.02) = 0.005% QB SER 113 - HN ASP- 104 26.86 +/- 1.93 0.204% * 0.6323% (0.64 0.02 0.02) = 0.004% HA LEU 31 - HN ASP- 104 29.83 +/- 8.61 0.238% * 0.5074% (0.52 0.02 0.02) = 0.003% QB SER 113 - HN ARG+ 110 10.54 +/- 0.68 3.249% * 0.0369% (0.04 0.02 0.02) = 0.003% HD2 PRO 17 - HN ASP- 104 29.88 +/- 7.33 0.254% * 0.3843% (0.39 0.02 0.02) = 0.003% QB SER 103 - HN ARG+ 110 19.05 +/- 1.83 0.646% * 0.0254% (0.03 0.02 0.02) = 0.000% HA1 GLY 64 - HN ARG+ 110 40.83 +/-14.47 0.451% * 0.0321% (0.03 0.02 0.02) = 0.000% HA LEU 31 - HN ARG+ 110 39.92 +/-14.45 0.257% * 0.0296% (0.03 0.02 0.02) = 0.000% HD2 PRO 17 - HN ARG+ 110 40.17 +/-12.53 0.310% * 0.0224% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1516 (7.33, 7.95, 114.64 ppm): 5 chemical-shift based assignments, quality = 0.208, support = 4.74, residual support = 152.3: O HD22 ASN 12 - HD21 ASN 12 1.73 +/- 0.00 93.205% * 73.8285% (0.21 10.0 4.74 153.81) = 98.948% kept HN THR 14 - HD21 ASN 12 6.30 +/- 1.12 2.817% * 25.7639% (0.29 1.0 5.07 13.27) = 1.044% kept HN THR 41 - HD21 ASN 12 11.96 +/- 3.73 1.794% * 0.1792% (0.50 1.0 0.02 0.02) = 0.005% HN VAL 38 - HD21 ASN 12 13.24 +/- 3.61 1.127% * 0.1611% (0.45 1.0 0.02 0.28) = 0.003% QE PHE 16 - HD21 ASN 12 9.90 +/- 2.22 1.057% * 0.0674% (0.19 1.0 0.02 0.02) = 0.001% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 1517 (2.82, 7.95, 114.64 ppm): 1 chemical-shift based assignment, quality = 0.465, support = 5.12, residual support = 153.8: O HB3 ASN 12 - HD21 ASN 12 3.46 +/- 0.53 100.000% *100.0000% (0.46 10.0 5.12 153.81) = 100.000% kept Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 1518 (0.68, 7.95, 114.64 ppm): 7 chemical-shift based assignments, quality = 0.265, support = 7.43, residual support = 51.2: QG1 VAL 82 - HD21 ASN 12 3.70 +/- 1.38 64.134% * 99.3889% (0.27 7.43 51.21) = 99.939% kept QD1 ILE 48 - HD21 ASN 12 8.24 +/- 2.54 26.733% * 0.1132% (0.11 0.02 0.02) = 0.047% QD1 LEU 57 - HD21 ASN 12 11.07 +/- 2.15 3.470% * 0.0785% (0.08 0.02 0.02) = 0.004% QD1 LEU 31 - HD21 ASN 12 14.13 +/- 2.60 1.440% * 0.1735% (0.17 0.02 0.02) = 0.004% QD1 ILE 79 - HD21 ASN 12 11.20 +/- 2.13 2.852% * 0.0785% (0.08 0.02 0.02) = 0.004% QG2 VAL 73 - HD21 ASN 12 16.43 +/- 3.09 0.900% * 0.0891% (0.09 0.02 0.02) = 0.001% QG2 VAL 4 - HD21 ASN 12 19.93 +/- 2.45 0.471% * 0.0785% (0.08 0.02 0.02) = 0.001% Distance limit 4.49 A violated in 2 structures by 0.25 A, kept. Peak 1519 (3.09, 7.95, 114.64 ppm): 4 chemical-shift based assignments, quality = 0.421, support = 5.11, residual support = 153.8: O HB2 ASN 12 - HD21 ASN 12 3.15 +/- 0.62 77.432% * 99.8133% (0.42 10.0 5.11 153.81) = 99.979% kept HD2 ARG+ 47 - HD21 ASN 12 7.82 +/- 2.22 14.147% * 0.0725% (0.31 1.0 0.02 0.02) = 0.013% HB2 PHE 91 - HD21 ASN 12 9.92 +/- 2.00 7.135% * 0.0773% (0.33 1.0 0.02 0.02) = 0.007% HE2 LYS+ 34 - HD21 ASN 12 16.03 +/- 3.89 1.287% * 0.0369% (0.16 1.0 0.02 0.02) = 0.001% Distance limit 3.99 A violated in 0 structures by 0.01 A, kept. Peak 1520 (7.95, 7.95, 114.64 ppm): 1 diagonal assignment: HD21 ASN 12 - HD21 ASN 12 (0.14) kept Peak 1521 (2.19, 7.95, 114.64 ppm): 13 chemical-shift based assignments, quality = 0.498, support = 4.61, residual support = 20.0: QG GLU- 89 - HD21 ASN 12 4.05 +/- 1.60 57.650% * 87.8115% (0.50 4.69 20.40) = 98.104% kept HG3 GLU- 36 - HD21 ASN 12 12.48 +/- 2.93 8.342% * 6.0671% (0.31 0.53 0.02) = 0.981% kept HB2 GLU- 36 - HD21 ASN 12 11.80 +/- 3.38 14.392% * 3.0692% (0.23 0.36 0.02) = 0.856% kept HB ILE 48 - HD21 ASN 12 11.39 +/- 2.59 14.036% * 0.0937% (0.13 0.02 0.02) = 0.025% HG3 GLU- 19 - HD21 ASN 12 17.45 +/- 2.18 0.868% * 0.3625% (0.49 0.02 0.02) = 0.006% QG GLU- 98 - HD21 ASN 12 18.09 +/- 3.56 0.994% * 0.3138% (0.42 0.02 0.02) = 0.006% HG LEU 68 - HD21 ASN 12 20.36 +/- 2.95 0.722% * 0.3748% (0.50 0.02 0.02) = 0.005% HB2 LEU 68 - HD21 ASN 12 20.53 +/- 2.63 0.686% * 0.3625% (0.49 0.02 0.02) = 0.005% QG GLU- 101 - HD21 ASN 12 20.66 +/- 4.21 0.530% * 0.3369% (0.45 0.02 0.02) = 0.003% HB2 MET 26 - HD21 ASN 12 22.70 +/- 2.81 0.468% * 0.3748% (0.50 0.02 0.02) = 0.003% HG3 GLU- 3 - HD21 ASN 12 27.54 +/- 3.29 0.268% * 0.3748% (0.50 0.02 0.02) = 0.002% HG2 GLU- 3 - HD21 ASN 12 27.41 +/- 3.19 0.256% * 0.3748% (0.50 0.02 0.02) = 0.002% HG2 PRO 23 - HD21 ASN 12 20.52 +/- 3.13 0.786% * 0.0836% (0.11 0.02 0.02) = 0.001% Distance limit 5.11 A violated in 0 structures by 0.06 A, kept. Peak 1522 (4.81, 7.95, 114.64 ppm): 2 chemical-shift based assignments, quality = 0.207, support = 4.86, residual support = 153.7: HA ASN 12 - HD21 ASN 12 3.29 +/- 1.05 95.501% * 99.1101% (0.21 4.86 153.81) = 99.958% kept HA GLN 49 - HD21 ASN 12 12.21 +/- 2.05 4.499% * 0.8899% (0.45 0.02 0.02) = 0.042% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 1523 (7.19, 7.95, 114.64 ppm): 3 chemical-shift based assignments, quality = 0.377, support = 0.02, residual support = 0.02: QD PHE 91 - HD21 ASN 12 7.69 +/- 1.62 81.181% * 38.0718% (0.38 0.02 0.02) = 88.417% kept HD1 TRP 117 - HD21 ASN 12 56.82 +/-16.43 4.214% * 48.0771% (0.49 0.02 0.02) = 5.796% kept HH2 TRP 117 - HD21 ASN 12 58.54 +/-18.67 14.605% * 13.8511% (0.14 0.02 0.02) = 5.787% kept Distance limit 4.88 A violated in 16 structures by 2.72 A, eliminated. Peak unassigned. Peak 1524 (6.91, 7.95, 114.64 ppm): 4 chemical-shift based assignments, quality = 0.421, support = 4.1, residual support = 33.7: HD22 ASN 88 - HD21 ASN 12 3.58 +/- 0.77 93.231% * 99.2947% (0.42 4.10 33.72) = 99.984% kept HN GLY 59 - HD21 ASN 12 16.18 +/- 2.17 1.777% * 0.4428% (0.38 0.02 0.02) = 0.008% QD TYR 22 - HD21 ASN 12 14.36 +/- 2.34 3.363% * 0.1611% (0.14 0.02 0.02) = 0.006% QD TYR 77 - HD21 ASN 12 16.61 +/- 1.51 1.629% * 0.1015% (0.09 0.02 0.02) = 0.002% Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 1525 (8.35, 7.95, 114.64 ppm): 10 chemical-shift based assignments, quality = 0.429, support = 5.5, residual support = 31.4: HN ASN 88 - HD21 ASN 12 4.12 +/- 1.88 43.023% * 40.6162% (0.46 5.98 33.72) = 56.674% kept HN ASP- 83 - HD21 ASN 12 4.42 +/- 1.78 39.314% * 20.6123% (0.31 4.62 28.03) = 26.282% kept HN THR 11 - HD21 ASN 12 6.72 +/- 0.76 13.753% * 38.1890% (0.50 5.24 28.72) = 17.034% kept HN ASP- 105 - HD21 ASN 12 28.09 +/- 8.54 0.813% * 0.1357% (0.46 0.02 0.02) = 0.004% HN ASP- 112 - HD21 ASN 12 42.99 +/-13.60 0.586% * 0.0892% (0.31 0.02 0.02) = 0.002% HN GLU- 101 - HD21 ASN 12 21.88 +/- 4.25 0.584% * 0.0892% (0.31 0.02 0.02) = 0.002% HN ASP- 104 - HD21 ASN 12 26.77 +/- 6.87 0.593% * 0.0832% (0.29 0.02 0.02) = 0.002% HN GLU- 3 - HD21 ASN 12 27.07 +/- 2.58 0.310% * 0.1228% (0.42 0.02 0.02) = 0.001% HN GLN 56 - HD21 ASN 12 18.47 +/- 1.93 0.637% * 0.0258% (0.09 0.02 0.02) = 0.001% HN VAL 4 - HD21 ASN 12 25.17 +/- 2.44 0.386% * 0.0367% (0.13 0.02 0.02) = 0.000% Distance limit 5.13 A violated in 0 structures by 0.02 A, kept. Peak 1526 (2.45, 7.95, 114.64 ppm): 5 chemical-shift based assignments, quality = 0.442, support = 3.87, residual support = 24.5: HB3 ASP- 83 - HD21 ASN 12 5.24 +/- 1.92 51.117% * 83.2533% (0.46 4.23 28.03) = 87.300% kept HB3 ASP- 90 - HD21 ASN 12 6.85 +/- 1.83 37.676% * 16.4018% (0.29 1.36 0.34) = 12.677% kept QB ASP- 15 - HD21 ASN 12 10.57 +/- 1.35 9.154% * 0.0949% (0.11 0.02 0.02) = 0.018% HB3 ASP- 54 - HD21 ASN 12 22.08 +/- 2.04 1.076% * 0.1753% (0.21 0.02 0.02) = 0.004% HG3 MET 26 - HD21 ASN 12 23.13 +/- 2.90 0.977% * 0.0747% (0.09 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.18 A, kept. Peak 1527 (7.09, 7.95, 114.64 ppm): 2 chemical-shift based assignments, quality = 0.326, support = 0.02, residual support = 0.02: QD TYR 107 - HD21 ASN 12 29.00 +/- 8.37 38.728% * 77.0102% (0.42 0.02 0.02) = 67.921% kept HD22 ASN 29 - HD21 ASN 12 22.21 +/- 3.31 61.272% * 22.9898% (0.13 0.02 0.02) = 32.079% kept Distance limit 5.50 A violated in 20 structures by 14.57 A, eliminated. Peak unassigned. Peak 1528 (7.80, 7.95, 114.64 ppm): 3 chemical-shift based assignments, quality = 0.318, support = 0.02, residual support = 0.02: HN SER 45 - HD21 ASN 12 9.38 +/- 1.71 51.718% * 31.9717% (0.27 0.02 0.02) = 51.599% kept HN LEU 37 - HD21 ASN 12 12.91 +/- 3.05 21.913% * 54.4991% (0.45 0.02 0.02) = 37.268% kept HN GLU- 36 - HD21 ASN 12 12.57 +/- 3.22 26.369% * 13.5292% (0.11 0.02 0.02) = 11.133% kept Distance limit 4.94 A violated in 16 structures by 3.84 A, eliminated. Peak unassigned. Peak 1529 (3.92, 7.95, 114.64 ppm): 8 chemical-shift based assignments, quality = 0.308, support = 1.12, residual support = 1.56: QA GLY 86 - HD21 ASN 12 6.28 +/- 2.11 32.409% * 56.1471% (0.40 1.07 2.05) = 68.339% kept QA GLY 87 - HD21 ASN 12 5.46 +/- 2.06 38.459% * 17.6358% (0.10 1.37 0.62) = 25.472% kept HA GLU- 36 - HD21 ASN 12 11.47 +/- 4.21 18.864% * 4.7618% (0.11 0.33 0.02) = 3.374% kept HA VAL 38 - HD21 ASN 12 14.49 +/- 3.69 3.963% * 17.5545% (0.13 1.08 0.28) = 2.613% kept HD3 PRO 23 - HD21 ASN 12 18.68 +/- 2.85 1.664% * 1.2941% (0.50 0.02 0.02) = 0.081% HA2 GLY 76 - HD21 ASN 12 19.66 +/- 1.75 1.372% * 1.3027% (0.50 0.02 0.02) = 0.067% HB3 SER 27 - HD21 ASN 12 22.35 +/- 2.95 0.746% * 1.0455% (0.40 0.02 0.02) = 0.029% HA LYS+ 33 - HD21 ASN 12 14.85 +/- 2.68 2.522% * 0.2584% (0.10 0.02 0.02) = 0.024% Distance limit 5.50 A violated in 1 structures by 0.18 A, kept. Peak 1530 (7.95, 7.33, 114.54 ppm): 2 chemical-shift based assignments, quality = 0.23, support = 4.74, residual support = 153.8: O T HD21 ASN 12 - HD22 ASN 12 1.73 +/- 0.00 99.964% * 99.8205% (0.23 10.0 10.00 4.74 153.81) = 100.000% kept HN TRP 117 - HD22 ASN 12 55.84 +/-16.69 0.036% * 0.1795% (0.41 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 1531 (8.34, 7.33, 114.54 ppm): 11 chemical-shift based assignments, quality = 0.397, support = 3.64, residual support = 26.5: T HN ASP- 83 - HD22 ASN 12 4.21 +/- 1.78 33.666% * 61.1142% (0.43 10.00 3.73 28.03) = 71.536% kept HN ASN 88 - HD22 ASN 12 3.98 +/- 1.90 39.306% * 11.9763% (0.39 1.00 4.33 33.72) = 16.367% kept T HN VAL 39 - HD22 ASN 12 12.21 +/- 3.98 15.137% * 17.9276% (0.16 10.00 1.55 2.00) = 9.435% kept HN THR 11 - HD22 ASN 12 7.08 +/- 1.13 9.067% * 8.4215% (0.27 1.00 4.50 28.72) = 2.655% kept T HN LEU 28 - HD22 ASN 12 21.57 +/- 2.54 0.343% * 0.2764% (0.20 10.00 0.02 0.02) = 0.003% HN ASP- 105 - HD22 ASN 12 28.02 +/- 8.90 0.776% * 0.0553% (0.39 1.00 0.02 0.02) = 0.001% HN GLU- 101 - HD22 ASN 12 21.97 +/- 4.32 0.520% * 0.0611% (0.43 1.00 0.02 0.02) = 0.001% HN GLN 56 - HD22 ASN 12 18.87 +/- 1.58 0.474% * 0.0374% (0.27 1.00 0.02 0.02) = 0.001% HN GLU- 3 - HD22 ASN 12 27.27 +/- 3.01 0.169% * 0.0595% (0.42 1.00 0.02 0.02) = 0.000% HN ASP- 112 - HD22 ASN 12 42.98 +/-13.86 0.086% * 0.0611% (0.43 1.00 0.02 0.02) = 0.000% HN ASP- 104 - HD22 ASN 12 26.72 +/- 7.14 0.457% * 0.0095% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 1532 (7.33, 7.33, 114.54 ppm): 1 diagonal assignment: HD22 ASN 12 - HD22 ASN 12 (0.15) kept Peak 1533 (2.83, 7.33, 114.54 ppm): 1 chemical-shift based assignment, quality = 0.266, support = 4.14, residual support = 153.8: O HB3 ASN 12 - HD22 ASN 12 3.70 +/- 0.45 100.000% *100.0000% (0.27 10.0 4.14 153.81) = 100.000% kept Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 1534 (0.68, 7.33, 114.54 ppm): 4 chemical-shift based assignments, quality = 0.196, support = 6.54, residual support = 51.2: QG1 VAL 82 - HD22 ASN 12 3.60 +/- 1.51 68.257% * 99.4417% (0.20 6.55 51.21) = 99.911% kept QD1 ILE 48 - HD22 ASN 12 8.40 +/- 2.41 28.539% * 0.1883% (0.12 0.02 0.02) = 0.079% QD1 LEU 31 - HD22 ASN 12 14.27 +/- 2.61 2.149% * 0.2784% (0.18 0.02 0.02) = 0.009% QG2 VAL 73 - HD22 ASN 12 16.67 +/- 3.26 1.056% * 0.0916% (0.06 0.02 0.02) = 0.001% Distance limit 4.58 A violated in 2 structures by 0.33 A, kept. Peak 1535 (8.01, 7.33, 114.54 ppm): 4 chemical-shift based assignments, quality = 0.238, support = 0.02, residual support = 0.02: T HN ALA 65 - HD22 ASN 12 22.82 +/- 2.66 9.929% * 69.7909% (0.21 10.00 0.02 0.02) = 52.763% kept HN ASP- 44 - HD22 ASN 12 11.37 +/- 1.81 67.821% * 4.8908% (0.15 1.00 0.02 0.02) = 25.257% kept HN LYS+ 109 - HD22 ASN 12 35.11 +/-12.14 14.090% * 13.8372% (0.42 1.00 0.02 0.02) = 14.845% kept HN ALA 24 - HD22 ASN 12 23.60 +/- 2.87 8.161% * 11.4810% (0.35 1.00 0.02 0.02) = 7.135% kept Distance limit 3.23 A violated in 20 structures by 7.98 A, eliminated. Peak unassigned. Peak 1536 (2.20, 7.33, 114.54 ppm): 13 chemical-shift based assignments, quality = 0.363, support = 3.75, residual support = 20.2: QG GLU- 89 - HD22 ASN 12 4.51 +/- 1.33 57.142% * 92.6765% (0.37 3.78 20.40) = 99.018% kept HB2 GLU- 36 - HD22 ASN 12 11.89 +/- 2.82 14.763% * 2.8027% (0.09 0.48 0.02) = 0.774% kept HG3 GLU- 36 - HD22 ASN 12 12.52 +/- 2.81 10.523% * 0.5258% (0.39 0.02 0.02) = 0.103% kept HG2 GLN 49 - HD22 ASN 12 10.63 +/- 1.74 6.287% * 0.1630% (0.12 0.02 0.02) = 0.019% HG LEU 68 - HD22 ASN 12 20.60 +/- 3.15 1.884% * 0.4897% (0.37 0.02 0.02) = 0.017% HG3 GLU- 19 - HD22 ASN 12 17.55 +/- 2.93 1.945% * 0.4257% (0.32 0.02 0.02) = 0.015% HB2 LEU 68 - HD22 ASN 12 20.80 +/- 2.69 1.366% * 0.4257% (0.32 0.02 0.02) = 0.011% HG2 PRO 23 - HD22 ASN 12 20.66 +/- 3.32 1.674% * 0.2854% (0.21 0.02 0.02) = 0.009% HB2 MET 26 - HD22 ASN 12 22.86 +/- 2.88 0.910% * 0.4897% (0.37 0.02 0.02) = 0.008% QG GLU- 98 - HD22 ASN 12 18.32 +/- 3.56 1.444% * 0.3085% (0.23 0.02 0.02) = 0.008% QG GLU- 101 - HD22 ASN 12 20.72 +/- 4.41 1.051% * 0.3556% (0.27 0.02 0.02) = 0.007% HG2 GLU- 3 - HD22 ASN 12 27.60 +/- 3.53 0.518% * 0.5258% (0.39 0.02 0.02) = 0.005% HG3 GLU- 3 - HD22 ASN 12 27.72 +/- 3.67 0.494% * 0.5258% (0.39 0.02 0.02) = 0.005% Distance limit 5.44 A violated in 0 structures by 0.08 A, kept. Peak 1537 (6.92, 7.33, 114.54 ppm): 4 chemical-shift based assignments, quality = 0.429, support = 3.63, residual support = 33.7: HD22 ASN 88 - HD22 ASN 12 3.80 +/- 1.14 90.488% * 99.1072% (0.43 3.63 33.72) = 99.965% kept QD TYR 22 - HD22 ASN 12 14.50 +/- 2.71 5.120% * 0.4049% (0.32 0.02 0.02) = 0.023% QD TYR 77 - HD22 ASN 12 16.93 +/- 1.44 2.198% * 0.3157% (0.25 0.02 0.02) = 0.008% HN GLY 59 - HD22 ASN 12 16.54 +/- 1.64 2.194% * 0.1721% (0.14 0.02 0.02) = 0.004% Distance limit 5.01 A violated in 1 structures by 0.12 A, kept. Peak 1538 (2.44, 7.33, 114.54 ppm): 2 chemical-shift based assignments, quality = 0.351, support = 3.93, residual support = 28.0: HB3 ASP- 83 - HD22 ASN 12 4.92 +/- 1.84 97.376% * 99.5408% (0.35 3.93 28.03) = 99.988% kept HG3 MET 26 - HD22 ASN 12 23.28 +/- 2.91 2.624% * 0.4592% (0.32 0.02 0.02) = 0.012% Distance limit 5.50 A violated in 4 structures by 0.55 A, kept. Peak 1539 (4.28, 7.33, 114.54 ppm): 6 chemical-shift based assignments, quality = 0.385, support = 0.02, residual support = 0.02: HA LEU 35 - HD22 ASN 12 12.91 +/- 3.71 43.259% * 21.8957% (0.41 0.02 0.02) = 49.965% kept HB THR 62 - HD22 ASN 12 17.01 +/- 3.10 21.492% * 23.0952% (0.44 0.02 0.02) = 26.184% kept HA LYS+ 109 - HD22 ASN 12 36.57 +/-12.00 9.965% * 15.8995% (0.30 0.02 0.02) = 8.358% kept HA LEU 71 - HD22 ASN 12 21.77 +/- 2.63 10.647% * 9.5158% (0.18 0.02 0.02) = 5.344% kept HA THR 111 - HD22 ASN 12 41.37 +/-13.31 5.027% * 20.0780% (0.38 0.02 0.02) = 5.325% kept HB2 SER 27 - HD22 ASN 12 23.05 +/- 2.72 9.610% * 9.5158% (0.18 0.02 0.02) = 4.824% kept Distance limit 5.50 A violated in 18 structures by 6.54 A, eliminated. Peak unassigned. Peak 1540 (7.19, 7.33, 114.54 ppm): 3 chemical-shift based assignments, quality = 0.283, support = 0.02, residual support = 0.02: QD PHE 91 - HD22 ASN 12 8.16 +/- 1.65 79.287% * 35.1086% (0.28 0.02 0.02) = 87.460% kept HD1 TRP 117 - HD22 ASN 12 56.87 +/-16.73 4.069% * 54.1511% (0.44 0.02 0.02) = 6.923% kept HH2 TRP 117 - HD22 ASN 12 58.60 +/-18.91 16.644% * 10.7403% (0.09 0.02 0.02) = 5.617% kept Distance limit 4.73 A violated in 18 structures by 3.24 A, eliminated. Peak unassigned. Peak 1541 (3.08, 7.33, 114.54 ppm): 5 chemical-shift based assignments, quality = 0.437, support = 4.14, residual support = 153.8: O HB2 ASN 12 - HD22 ASN 12 3.43 +/- 0.59 73.870% * 99.7266% (0.44 10.0 4.14 153.81) = 99.970% kept HD2 ARG+ 47 - HD22 ASN 12 8.04 +/- 2.40 16.418% * 0.0896% (0.39 1.0 0.02 0.02) = 0.020% HB2 PHE 91 - HD22 ASN 12 10.46 +/- 2.19 6.256% * 0.0923% (0.40 1.0 0.02 0.02) = 0.008% HE2 LYS+ 34 - HD22 ASN 12 16.01 +/- 4.29 1.985% * 0.0606% (0.27 1.0 0.02 0.02) = 0.002% HB2 TYR 107 - HD22 ASN 12 31.84 +/-10.38 1.471% * 0.0308% (0.14 1.0 0.02 0.02) = 0.001% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 1542 (4.65, 9.13, 124.51 ppm): 14 chemical-shift based assignments, quality = 0.173, support = 7.68, residual support = 42.0: O HA ARG+ 47 - HN ILE 48 2.36 +/- 0.16 61.113% * 47.8267% (0.08 10.0 8.87 48.94) = 83.708% kept HA PRO 17 - HN ILE 9 5.47 +/- 2.47 12.571% * 34.0319% (0.83 1.0 1.35 0.35) = 12.252% kept HA MET 18 - HN ILE 9 5.25 +/- 1.88 10.401% * 8.9769% (0.17 1.0 1.69 31.92) = 2.674% kept HA LEU 61 - HN ILE 48 7.82 +/- 4.13 6.781% * 6.8217% (0.07 1.0 3.17 13.64) = 1.325% kept HA ARG+ 47 - HN ILE 9 12.16 +/- 1.92 0.914% * 0.6036% (0.99 1.0 0.02 0.02) = 0.016% HA ASP- 15 - HN ILE 9 10.91 +/- 2.21 0.974% * 0.4155% (0.68 1.0 0.02 0.02) = 0.012% HA LEU 61 - HN ILE 9 16.47 +/- 3.35 0.258% * 0.5425% (0.89 1.0 0.02 0.02) = 0.004% HA PRO 17 - HN ILE 48 12.86 +/- 2.88 3.394% * 0.0400% (0.07 1.0 0.02 0.02) = 0.004% HA SER 67 - HN ILE 9 16.62 +/- 1.69 0.195% * 0.5425% (0.89 1.0 0.02 0.02) = 0.003% HA THR 42 - HN ILE 9 14.92 +/- 2.31 0.328% * 0.1059% (0.17 1.0 0.02 0.02) = 0.001% HA ASP- 15 - HN ILE 48 14.57 +/- 2.86 0.732% * 0.0329% (0.05 1.0 0.02 0.02) = 0.001% HA SER 67 - HN ILE 48 13.78 +/- 1.08 0.323% * 0.0430% (0.07 1.0 0.02 0.02) = 0.000% HA THR 42 - HN ILE 48 9.35 +/- 1.57 1.131% * 0.0084% (0.01 1.0 0.02 0.02) = 0.000% HA MET 18 - HN ILE 48 14.30 +/- 2.86 0.885% * 0.0084% (0.01 1.0 0.02 0.02) = 0.000% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 1543 (6.92, 8.92, 125.25 ppm): 4 chemical-shift based assignments, quality = 0.582, support = 5.18, residual support = 44.6: QD TYR 22 - HN LEU 7 3.93 +/- 0.90 80.629% * 83.7645% (0.59 5.32 45.56) = 96.609% kept QD TYR 77 - HN LEU 7 7.24 +/- 0.80 15.207% * 15.5028% (0.43 1.33 18.77) = 3.372% kept HD22 ASN 88 - HN LEU 7 17.92 +/- 2.73 1.385% * 0.5192% (0.97 0.02 0.02) = 0.010% HN GLY 59 - HN LEU 7 12.81 +/- 1.08 2.780% * 0.2134% (0.40 0.02 0.02) = 0.008% Distance limit 5.29 A violated in 0 structures by 0.02 A, kept. Peak 1544 (8.52, 8.92, 125.25 ppm): 4 chemical-shift based assignments, quality = 0.548, support = 6.97, residual support = 45.5: HN TYR 22 - HN LEU 7 3.94 +/- 0.55 90.873% * 99.5078% (0.55 6.97 45.56) = 99.984% kept HN LEU 68 - HN LEU 7 10.64 +/- 0.94 5.651% * 0.1403% (0.27 0.02 0.02) = 0.009% HN ASN 12 - HN LEU 7 15.62 +/- 0.86 1.762% * 0.2262% (0.43 0.02 0.02) = 0.004% HN GLU- 60 - HN LEU 7 15.52 +/- 1.09 1.714% * 0.1258% (0.24 0.02 0.02) = 0.002% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 1545 (9.24, 8.92, 125.25 ppm): 3 chemical-shift based assignments, quality = 0.92, support = 5.56, residual support = 30.6: HN ASP- 6 - HN LEU 7 4.18 +/- 0.21 54.297% * 55.1735% (0.93 6.05 35.02) = 63.583% kept HN GLY 76 - HN LEU 7 4.70 +/- 0.54 41.066% * 41.3954% (0.89 4.75 23.20) = 36.080% kept HN HIS 80 - HN LEU 7 9.78 +/- 0.86 4.637% * 3.4311% (0.96 0.37 0.02) = 0.338% kept Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 1546 (8.87, 9.24, 123.98 ppm): 2 chemical-shift based assignments, quality = 0.435, support = 5.08, residual support = 51.8: T HN TYR 5 - HN ASP- 6 4.51 +/- 0.04 93.273% * 99.8432% (0.44 10.00 5.08 51.79) = 99.989% kept HN MET 18 - HN ASP- 6 11.64 +/- 1.50 6.727% * 0.1568% (0.68 1.00 0.02 0.02) = 0.011% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 1547 (8.36, 8.86, 123.64 ppm): 10 chemical-shift based assignments, quality = 0.396, support = 5.01, residual support = 33.6: T HN VAL 4 - HN TYR 5 4.32 +/- 0.10 69.219% * 79.3874% (0.38 10.00 5.19 35.94) = 93.362% kept HN GLU- 3 - HN TYR 5 6.35 +/- 0.22 21.895% * 17.6973% (0.69 1.00 2.44 0.52) = 6.583% kept T HN THR 11 - HN TYR 5 16.79 +/- 0.91 1.220% * 2.0965% (0.99 10.00 0.02 0.02) = 0.043% HN LEU 50 - HN TYR 5 11.85 +/- 1.10 3.683% * 0.0419% (0.20 1.00 0.02 10.09) = 0.003% HN GLU- 101 - HN TYR 5 28.58 +/- 9.56 1.450% * 0.0948% (0.45 1.00 0.02 0.02) = 0.002% HN ASP- 105 - HN TYR 5 33.61 +/-11.65 0.586% * 0.1694% (0.80 1.00 0.02 0.02) = 0.002% HN ASP- 104 - HN TYR 5 32.50 +/-10.51 0.582% * 0.1536% (0.73 1.00 0.02 0.02) = 0.002% HN ASN 88 - HN TYR 5 23.56 +/- 2.28 0.486% * 0.1694% (0.80 1.00 0.02 0.02) = 0.001% HN ASP- 83 - HN TYR 5 20.94 +/- 1.35 0.643% * 0.0948% (0.45 1.00 0.02 0.02) = 0.001% HN ASP- 112 - HN TYR 5 47.45 +/-16.65 0.236% * 0.0948% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 1548 (8.15, 8.86, 123.64 ppm): 8 chemical-shift based assignments, quality = 0.308, support = 4.47, residual support = 4.47: HN GLY 25 - HN TYR 5 5.64 +/- 0.70 88.065% * 94.4998% (0.31 4.48 4.47) = 99.889% kept HN TYR 100 - HN TYR 5 27.91 +/- 9.18 3.969% * 0.9393% (0.69 0.02 0.02) = 0.045% HN ALA 116 - HN TYR 5 57.40 +/-19.50 1.658% * 1.3553% (0.99 0.02 0.02) = 0.027% HN SER 113 - HN TYR 5 49.56 +/-17.22 0.823% * 1.2623% (0.92 0.02 0.02) = 0.012% HN TYR 107 - HN TYR 5 36.67 +/-12.99 0.844% * 1.0949% (0.80 0.02 0.02) = 0.011% HN LYS+ 99 - HN TYR 5 27.78 +/- 8.21 2.461% * 0.3044% (0.22 0.02 0.02) = 0.009% HN MET 96 - HN TYR 5 27.61 +/- 6.76 1.435% * 0.2395% (0.18 0.02 0.02) = 0.004% HN GLY 108 - HN TYR 5 38.66 +/-13.61 0.746% * 0.3044% (0.22 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.37 A, kept. Peak 1549 (7.99, 8.86, 123.64 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 7.1, residual support = 41.9: T HN ALA 24 - HN TYR 5 3.75 +/- 0.33 97.394% * 99.7154% (0.69 10.00 7.10 41.86) = 99.997% kept HN ALA 65 - HN TYR 5 15.35 +/- 0.97 1.543% * 0.1373% (0.95 1.00 0.02 0.02) = 0.002% HD21 ASN 12 - HN TYR 5 21.05 +/- 2.42 0.686% * 0.0822% (0.57 1.00 0.02 0.02) = 0.001% HN LYS+ 109 - HN TYR 5 39.60 +/-14.89 0.376% * 0.0651% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 1550 (8.01, 8.37, 123.75 ppm): 4 chemical-shift based assignments, quality = 0.77, support = 5.77, residual support = 31.5: T HN ALA 24 - HN VAL 4 3.61 +/- 0.46 98.297% * 98.7752% (0.77 10.00 5.77 31.52) = 99.996% kept T HN LYS+ 109 - HN VAL 4 41.46 +/-15.37 0.273% * 1.1286% (0.88 10.00 0.02 0.02) = 0.003% HN ALA 65 - HN VAL 4 17.02 +/- 1.11 1.023% * 0.0645% (0.50 1.00 0.02 0.02) = 0.001% HN ASP- 44 - HN VAL 4 23.64 +/- 1.23 0.407% * 0.0317% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 1551 (8.10, 8.34, 125.55 ppm): 8 chemical-shift based assignments, quality = 0.606, support = 3.6, residual support = 19.7: T HN THR 2 - HN GLU- 3 4.35 +/- 0.05 72.914% * 94.0667% (0.61 10.00 3.59 19.84) = 98.805% kept HN GLY 25 - HN GLU- 3 7.68 +/- 0.97 17.783% * 4.5932% (0.13 1.00 4.43 6.22) = 1.177% kept T HN THR 106 - HN GLU- 3 37.70 +/-13.41 0.740% * 1.0489% (0.68 10.00 0.02 0.02) = 0.011% HN LEU 71 - HN GLU- 3 12.88 +/- 1.10 3.028% * 0.0968% (0.63 1.00 0.02 0.02) = 0.004% HN GLU- 8 - HN GLU- 3 15.39 +/- 0.34 1.653% * 0.0511% (0.33 1.00 0.02 0.02) = 0.001% HN ASP- 54 - HN GLU- 3 18.59 +/- 1.37 0.979% * 0.0431% (0.28 1.00 0.02 0.02) = 0.001% HN ASP- 30 - HN GLU- 3 13.72 +/- 1.21 2.514% * 0.0162% (0.11 1.00 0.02 0.02) = 0.001% HN LYS+ 119 - HN GLU- 3 66.92 +/-21.40 0.389% * 0.0840% (0.55 1.00 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.06 A, kept. Peak 1552 (4.55, 8.34, 125.55 ppm): 7 chemical-shift based assignments, quality = 0.172, support = 1.25, residual support = 1.24: HA PRO 23 - HN GLU- 3 6.02 +/- 0.48 83.581% * 78.5180% (0.17 1.27 1.25) = 99.134% kept HA TYR 100 - HN GLU- 3 32.10 +/-10.22 4.292% * 4.7074% (0.65 0.02 0.02) = 0.305% kept HA LYS+ 20 - HN GLU- 3 14.15 +/- 0.75 7.044% * 2.4222% (0.33 0.02 0.02) = 0.258% kept HB THR 10 - HN GLU- 3 21.28 +/- 1.05 2.115% * 4.9322% (0.68 0.02 0.02) = 0.158% kept HA THR 41 - HN GLU- 3 25.53 +/- 1.78 1.216% * 3.9847% (0.55 0.02 0.02) = 0.073% HA PHE 91 - HN GLU- 3 30.43 +/- 3.49 0.882% * 2.8173% (0.39 0.02 0.02) = 0.038% HA SER 45 - HN GLU- 3 28.21 +/- 1.63 0.869% * 2.6181% (0.36 0.02 0.02) = 0.034% Distance limit 5.32 A violated in 1 structures by 0.70 A, kept. Not enough quality. Peak unassigned. Peak 1553 (6.91, 8.34, 123.76 ppm): 4 chemical-shift based assignments, quality = 0.791, support = 2.24, residual support = 7.57: HD22 ASN 88 - HN ASP- 83 5.72 +/- 2.26 77.022% * 98.7731% (0.79 2.25 7.58) = 99.880% kept HN GLY 59 - HN ASP- 83 16.76 +/- 1.08 6.405% * 0.6738% (0.61 0.02 0.02) = 0.057% QD TYR 22 - HN ASP- 83 14.08 +/- 1.31 10.436% * 0.3346% (0.30 0.02 0.02) = 0.046% QD TYR 77 - HN ASP- 83 17.23 +/- 0.57 6.137% * 0.2184% (0.20 0.02 0.02) = 0.018% Distance limit 5.50 A violated in 7 structures by 1.02 A, kept. Peak 1554 (8.69, 8.35, 109.39 ppm): 2 chemical-shift based assignments, quality = 0.94, support = 7.06, residual support = 18.4: HN ALA 81 - HN THR 11 3.19 +/- 1.08 99.392% * 99.7039% (0.94 7.06 18.36) = 99.998% kept HN SER 67 - HN THR 11 20.64 +/- 1.28 0.608% * 0.2961% (0.99 0.02 0.02) = 0.002% Distance limit 5.35 A violated in 0 structures by 0.01 A, kept. Peak 1555 (8.87, 8.35, 109.39 ppm): 2 chemical-shift based assignments, quality = 0.759, support = 2.84, residual support = 4.18: HN MET 18 - HN THR 11 6.72 +/- 1.27 92.381% * 95.7261% (0.76 1.00 2.85 4.19) = 99.633% kept T HN TYR 5 - HN THR 11 16.79 +/- 0.91 7.619% * 4.2739% (0.48 10.00 0.02 0.02) = 0.367% kept Distance limit 5.50 A violated in 6 structures by 1.31 A, kept. Peak 1556 (7.96, 8.50, 116.80 ppm): 2 chemical-shift based assignments, quality = 0.646, support = 6.83, residual support = 153.8: T HD21 ASN 12 - HN ASN 12 3.90 +/- 1.18 99.549% * 99.8898% (0.65 10.00 6.83 153.81) = 100.000% kept HN TRP 117 - HN ASN 12 56.20 +/-16.04 0.451% * 0.1102% (0.71 1.00 0.02 0.02) = 0.000% Distance limit 5.44 A violated in 0 structures by 0.03 A, kept. Peak 1557 (8.33, 7.96, 114.55 ppm): 10 chemical-shift based assignments, quality = 0.498, support = 5.21, residual support = 29.9: HN ASN 88 - HD21 ASN 12 4.12 +/- 1.88 38.841% * 36.6923% (0.46 5.98 33.72) = 47.927% kept HN ASP- 83 - HD21 ASN 12 4.42 +/- 1.78 34.228% * 36.7554% (0.59 4.62 28.03) = 42.308% kept HN THR 11 - HD21 ASN 12 6.72 +/- 0.76 9.873% * 18.8498% (0.27 5.24 28.72) = 6.259% kept HN VAL 39 - HD21 ASN 12 12.26 +/- 4.26 15.066% * 6.9028% (0.31 1.64 2.00) = 3.497% kept HN GLU- 101 - HD21 ASN 12 21.88 +/- 4.25 0.416% * 0.1590% (0.59 0.02 0.02) = 0.002% HN ASP- 105 - HD21 ASN 12 28.09 +/- 8.54 0.472% * 0.1226% (0.46 0.02 0.02) = 0.002% HN GLN 56 - HD21 ASN 12 18.47 +/- 1.93 0.450% * 0.1226% (0.46 0.02 0.02) = 0.002% HN LEU 28 - HD21 ASN 12 21.32 +/- 2.92 0.361% * 0.0973% (0.36 0.02 0.02) = 0.001% HN ASP- 112 - HD21 ASN 12 42.99 +/-13.60 0.138% * 0.1590% (0.59 0.02 0.02) = 0.001% HN GLU- 3 - HD21 ASN 12 27.07 +/- 2.58 0.155% * 0.1392% (0.52 0.02 0.02) = 0.001% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 1558 (8.33, 7.34, 114.66 ppm): 11 chemical-shift based assignments, quality = 0.408, support = 3.31, residual support = 22.8: T HN ASP- 83 - HD22 ASN 12 4.21 +/- 1.78 33.620% * 51.4409% (0.43 10.00 3.73 28.03) = 66.774% kept T HN VAL 39 - HD22 ASN 12 12.21 +/- 3.98 15.117% * 38.2033% (0.42 10.00 1.55 2.00) = 22.297% kept HN ASN 88 - HD22 ASN 12 3.98 +/- 1.90 39.252% * 6.4923% (0.25 1.00 4.33 33.72) = 9.839% kept HN THR 11 - HD22 ASN 12 7.08 +/- 1.13 9.054% * 3.0875% (0.12 1.00 4.50 28.72) = 1.079% kept T HN LEU 28 - HD22 ASN 12 21.57 +/- 2.54 0.342% * 0.5342% (0.45 10.00 0.02 0.02) = 0.007% HN GLN 56 - HD22 ASN 12 18.87 +/- 1.58 0.474% * 0.0594% (0.50 1.00 0.02 0.02) = 0.001% HN GLU- 101 - HD22 ASN 12 21.97 +/- 4.32 0.519% * 0.0514% (0.43 1.00 0.02 0.02) = 0.001% HN ASP- 105 - HD22 ASN 12 28.02 +/- 8.90 0.775% * 0.0300% (0.25 1.00 0.02 0.02) = 0.001% HN MET 102 - HD22 ASN 12 23.71 +/- 5.90 0.592% * 0.0122% (0.10 1.00 0.02 0.02) = 0.000% HN GLU- 3 - HD22 ASN 12 27.27 +/- 3.01 0.169% * 0.0374% (0.31 1.00 0.02 0.02) = 0.000% HN ASP- 112 - HD22 ASN 12 42.98 +/-13.86 0.085% * 0.0514% (0.43 1.00 0.02 0.02) = 0.000% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 1559 (8.48, 7.34, 114.66 ppm): 4 chemical-shift based assignments, quality = 0.285, support = 4.91, residual support = 127.7: HN ASN 12 - HD22 ASN 12 4.15 +/- 1.19 62.628% * 68.8386% (0.29 5.42 153.81) = 80.469% kept HN GLU- 89 - HD22 ASN 12 5.94 +/- 1.65 34.319% * 30.4597% (0.25 2.79 20.40) = 19.511% kept HN GLU- 60 - HD22 ASN 12 16.50 +/- 2.04 1.991% * 0.3590% (0.42 0.02 0.02) = 0.013% HN LEU 68 - HD22 ASN 12 21.17 +/- 2.21 1.061% * 0.3427% (0.40 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 1560 (8.48, 7.96, 114.55 ppm): 6 chemical-shift based assignments, quality = 0.235, support = 6.18, residual support = 129.0: T HN ASN 12 - HD21 ASN 12 3.90 +/- 1.18 58.421% * 70.4920% (0.18 10.00 6.83 153.81) = 81.377% kept HN GLU- 89 - HD21 ASN 12 5.69 +/- 1.87 32.289% * 29.1680% (0.46 1.00 3.34 20.40) = 18.610% kept HN ASP- 15 - HD21 ASN 12 10.04 +/- 1.19 5.623% * 0.0452% (0.12 1.00 0.02 0.02) = 0.005% HN GLU- 60 - HD21 ASN 12 16.15 +/- 2.68 2.098% * 0.1202% (0.31 1.00 0.02 0.02) = 0.005% HN LEU 68 - HD21 ASN 12 20.90 +/- 2.14 0.918% * 0.1112% (0.29 1.00 0.02 0.02) = 0.002% HN LYS+ 69 - HD21 ASN 12 23.27 +/- 2.37 0.651% * 0.0635% (0.17 1.00 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1561 (6.91, 7.96, 114.55 ppm): 4 chemical-shift based assignments, quality = 0.537, support = 4.1, residual support = 33.7: HD22 ASN 88 - HD21 ASN 12 3.58 +/- 0.77 93.231% * 99.3249% (0.54 4.10 33.72) = 99.984% kept HN GLY 59 - HD21 ASN 12 16.18 +/- 2.17 1.777% * 0.3708% (0.41 0.02 0.02) = 0.007% QD TYR 22 - HD21 ASN 12 14.36 +/- 2.34 3.363% * 0.1841% (0.20 0.02 0.02) = 0.007% QD TYR 77 - HD21 ASN 12 16.61 +/- 1.51 1.629% * 0.1202% (0.13 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1562 (6.91, 7.34, 114.66 ppm): 4 chemical-shift based assignments, quality = 0.465, support = 3.63, residual support = 33.7: HD22 ASN 88 - HD22 ASN 12 3.80 +/- 1.14 90.488% * 99.2368% (0.46 3.63 33.72) = 99.975% kept QD TYR 22 - HD22 ASN 12 14.50 +/- 2.71 5.120% * 0.2082% (0.18 0.02 0.02) = 0.012% HN GLY 59 - HD22 ASN 12 16.54 +/- 1.64 2.194% * 0.4192% (0.36 0.02 0.02) = 0.010% QD TYR 77 - HD22 ASN 12 16.93 +/- 1.44 2.198% * 0.1359% (0.12 0.02 0.02) = 0.003% Distance limit 5.08 A violated in 1 structures by 0.11 A, kept. Peak 1563 (4.80, 7.96, 114.55 ppm): 2 chemical-shift based assignments, quality = 0.118, support = 4.85, residual support = 153.7: HA ASN 12 - HD21 ASN 12 3.29 +/- 1.05 95.501% * 97.9626% (0.12 4.86 153.81) = 99.902% kept HA GLN 49 - HD21 ASN 12 12.21 +/- 2.05 4.499% * 2.0374% (0.60 0.02 0.02) = 0.098% Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 1564 (5.10, 9.47, 119.43 ppm): 2 chemical-shift based assignments, quality = 0.476, support = 2.84, residual support = 38.1: HA THR 11 - HN THR 10 4.90 +/- 0.28 88.329% * 98.8568% (0.48 2.85 38.15) = 99.847% kept HA MET 46 - HN THR 10 9.89 +/- 0.91 11.671% * 1.1432% (0.78 0.02 0.02) = 0.153% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1565 (8.57, 8.86, 121.01 ppm): 2 chemical-shift based assignments, quality = 0.374, support = 5.91, residual support = 46.2: T HN GLU- 19 - HN MET 18 4.38 +/- 0.14 87.254% * 99.7704% (0.37 10.00 5.91 46.17) = 99.966% kept HN GLU- 94 - HN MET 18 18.62 +/- 6.60 12.746% * 0.2296% (0.86 1.00 0.02 0.02) = 0.034% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 1566 (8.03, 7.63, 118.84 ppm): 7 chemical-shift based assignments, quality = 0.33, support = 0.02, residual support = 0.02: HN LYS+ 92 - HN PHE 16 14.51 +/- 4.60 19.589% * 27.0084% (0.38 0.02 0.02) = 36.760% kept HN ASP- 44 - HN PHE 16 18.39 +/- 2.23 13.661% * 35.0280% (0.49 0.02 0.02) = 33.248% kept HN PHE 91 - HN PHE 16 11.74 +/- 3.78 35.000% * 5.4529% (0.08 0.02 0.02) = 13.261% kept HN LEU 35 - HN PHE 16 17.09 +/- 2.25 14.745% * 6.9939% (0.10 0.02 0.02) = 7.165% kept HN LYS+ 109 - HN PHE 16 36.34 +/-11.62 7.893% * 9.8261% (0.14 0.02 0.02) = 5.389% kept HN ALA 24 - HN PHE 16 22.86 +/- 1.43 6.410% * 4.7829% (0.07 0.02 0.02) = 2.130% kept HN VAL 114 - HN PHE 16 48.80 +/-14.99 2.702% * 10.9078% (0.15 0.02 0.02) = 2.047% kept Distance limit 5.15 A violated in 19 structures by 5.25 A, eliminated. Peak unassigned. Peak 1567 (7.37, 7.63, 118.84 ppm): 3 chemical-shift based assignments, quality = 0.221, support = 4.62, residual support = 138.3: QE PHE 16 - HN PHE 16 4.19 +/- 0.23 91.572% * 98.8774% (0.22 4.62 138.40) = 99.961% kept HD22 ASN 12 - HN PHE 16 10.70 +/- 1.88 7.851% * 0.3927% (0.20 0.02 0.02) = 0.034% HN LYS+ 66 - HN PHE 16 25.40 +/- 3.21 0.577% * 0.7299% (0.38 0.02 0.02) = 0.005% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 1568 (5.11, 7.32, 110.15 ppm): 2 chemical-shift based assignments, quality = 0.506, support = 3.73, residual support = 5.7: HA THR 11 - HN THR 14 4.56 +/- 0.86 83.705% * 99.1866% (0.51 3.74 5.71) = 99.841% kept HA MET 46 - HN THR 14 9.95 +/- 1.28 16.295% * 0.8134% (0.78 0.02 0.02) = 0.159% kept Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 1569 (8.42, 8.42, 122.01 ppm): 1 diagonal assignment: HN ALA 13 - HN ALA 13 (0.97) kept Peak 1570 (7.05, 9.35, 118.89 ppm): 2 chemical-shift based assignments, quality = 0.523, support = 6.01, residual support = 88.6: HD22 ASN 29 - HN ASN 29 3.02 +/- 0.88 98.894% * 99.4748% (0.52 6.01 88.61) = 99.994% kept QD TYR 100 - HN ASN 29 23.06 +/- 6.65 1.106% * 0.5252% (0.83 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1571 (5.19, 8.31, 122.50 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1572 (8.31, 8.31, 122.50 ppm): 1 diagonal assignment: HN LEU 28 - HN LEU 28 (0.46) kept Peak 1573 (8.73, 8.59, 124.22 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 10.7, residual support = 88.6: T HN LYS+ 20 - HN GLU- 19 4.29 +/- 0.12 91.181% * 99.9135% (0.97 10.00 10.71 88.57) = 99.992% kept HN LYS+ 32 - HN GLU- 19 15.84 +/- 2.80 8.819% * 0.0865% (0.84 1.00 0.02 0.02) = 0.008% Distance limit 4.35 A violated in 0 structures by 0.02 A, kept. Peak 1574 (8.85, 8.59, 124.22 ppm): 3 chemical-shift based assignments, quality = 0.606, support = 5.91, residual support = 46.2: T HN MET 18 - HN GLU- 19 4.38 +/- 0.14 90.039% * 99.7772% (0.61 10.00 5.91 46.17) = 99.988% kept HN TYR 5 - HN GLU- 19 12.63 +/- 0.91 4.066% * 0.1427% (0.87 1.00 0.02 0.02) = 0.006% HN THR 62 - HN GLU- 19 19.60 +/- 3.34 5.895% * 0.0801% (0.49 1.00 0.02 0.02) = 0.005% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 1575 (8.58, 8.73, 125.08 ppm): 5 chemical-shift based assignments, quality = 0.917, support = 10.7, residual support = 88.6: T HN GLU- 19 - HN LYS+ 20 4.29 +/- 0.12 85.246% * 99.8784% (0.92 10.00 10.71 88.57) = 99.993% kept HN GLU- 94 - HN LYS+ 20 21.06 +/- 7.68 9.139% * 0.0434% (0.40 1.00 0.02 0.02) = 0.005% HN LEU 57 - HN LYS+ 20 15.63 +/- 1.88 2.235% * 0.0434% (0.40 1.00 0.02 0.02) = 0.001% HN LEU 61 - HN LYS+ 20 15.37 +/- 2.13 2.466% * 0.0185% (0.17 1.00 0.02 0.02) = 0.001% HN MET 1 - HN LYS+ 20 19.73 +/- 1.20 0.913% * 0.0163% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.11 A, kept. Peak 1576 (8.50, 8.73, 125.08 ppm): 3 chemical-shift based assignments, quality = 0.83, support = 0.02, residual support = 0.02: HN ASN 12 - HN LYS+ 20 13.37 +/- 1.35 38.180% * 37.6737% (0.92 0.02 0.02) = 42.555% kept HN LEU 68 - HN LYS+ 20 12.82 +/- 1.91 41.293% * 31.8901% (0.78 0.02 0.02) = 38.960% kept HN GLU- 60 - HN LYS+ 20 16.14 +/- 1.87 20.528% * 30.4361% (0.74 0.02 0.02) = 18.485% kept Distance limit 5.18 A violated in 20 structures by 5.93 A, eliminated. Peak unassigned. Peak 1577 (6.50, 8.73, 125.08 ppm): 1 chemical-shift based assignment, quality = 0.936, support = 6.3, residual support = 47.8: QE TYR 22 - HN LYS+ 20 4.73 +/- 0.63 100.000% *100.0000% (0.94 6.30 47.76) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 1578 (5.39, 8.73, 125.08 ppm): 2 chemical-shift based assignments, quality = 0.959, support = 5.91, residual support = 131.2: HA LYS+ 21 - HN LYS+ 20 4.78 +/- 0.22 84.955% * 97.7808% (0.96 5.94 131.77) = 99.600% kept HA TYR 5 - HN LYS+ 20 8.87 +/- 0.88 15.045% * 2.2192% (0.55 0.24 0.02) = 0.400% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1579 (6.92, 7.55, 120.06 ppm): 4 chemical-shift based assignments, quality = 0.576, support = 7.51, residual support = 83.3: QD TYR 22 - HN LYS+ 21 4.23 +/- 0.51 89.542% * 99.3597% (0.58 7.51 83.35) = 99.975% kept QD TYR 77 - HN LYS+ 21 10.73 +/- 0.94 5.968% * 0.2100% (0.46 0.02 0.02) = 0.014% HD22 ASN 88 - HN LYS+ 21 17.27 +/- 3.55 2.248% * 0.3341% (0.73 0.02 0.02) = 0.008% HN GLY 59 - HN LYS+ 21 14.94 +/- 1.14 2.242% * 0.0963% (0.21 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1580 (6.50, 7.55, 120.06 ppm): 1 chemical-shift based assignment, quality = 0.727, support = 9.89, residual support = 83.3: QE TYR 22 - HN LYS+ 21 4.42 +/- 0.58 100.000% *100.0000% (0.73 9.89 83.35) = 100.000% kept Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 1581 (6.50, 8.54, 121.66 ppm): 1 chemical-shift based assignment, quality = 0.548, support = 7.21, residual support = 178.3: QE TYR 22 - HN TYR 22 5.35 +/- 0.25 100.000% *100.0000% (0.55 7.21 178.32) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.04 A, kept. Peak 1582 (6.70, 8.00, 125.97 ppm): 2 chemical-shift based assignments, quality = 0.439, support = 4.52, residual support = 41.9: QD TYR 5 - HN ALA 24 4.39 +/- 0.21 96.780% * 99.7409% (0.44 4.52 41.86) = 99.991% kept QD PHE 51 - HN ALA 24 13.87 +/- 0.79 3.220% * 0.2591% (0.26 0.02 0.02) = 0.009% Distance limit 5.49 A violated in 0 structures by 0.00 A, kept. Peak 1583 (7.55, 8.54, 121.66 ppm): 1 chemical-shift based assignment, quality = 0.474, support = 9.64, residual support = 83.3: T HN LYS+ 21 - HN TYR 22 4.47 +/- 0.11 100.000% *100.0000% (0.47 10.00 9.64 83.35) = 100.000% kept Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 1584 (8.39, 8.00, 125.97 ppm): 5 chemical-shift based assignments, quality = 0.439, support = 5.76, residual support = 31.5: T HN VAL 4 - HN ALA 24 3.61 +/- 0.46 96.229% * 97.8663% (0.44 10.00 5.77 31.52) = 99.965% kept T HN LEU 50 - HN ALA 24 13.03 +/- 1.16 2.525% * 1.2114% (0.54 10.00 0.02 0.02) = 0.032% T HN ARG+ 110 - HN ALA 24 42.82 +/-15.64 0.251% * 0.7767% (0.35 10.00 0.02 0.02) = 0.002% HN GLU- 98 - HN ALA 24 29.18 +/- 7.62 0.470% * 0.0930% (0.42 1.00 0.02 0.02) = 0.000% HN ASP- 104 - HN ALA 24 33.22 +/-10.78 0.524% * 0.0526% (0.24 1.00 0.02 0.02) = 0.000% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 1585 (8.00, 7.07, 111.26 ppm): 4 chemical-shift based assignments, quality = 0.76, support = 5.85, residual support = 26.4: HN ALA 65 - HD22 ASN 29 4.16 +/- 0.51 94.512% * 98.6530% (0.76 1.00 5.85 26.38) = 99.976% kept HN ALA 24 - HD22 ASN 29 13.63 +/- 1.38 3.079% * 0.3886% (0.88 1.00 0.02 0.02) = 0.013% T HD21 ASN 12 - HD22 ASN 29 22.21 +/- 3.31 0.920% * 0.5996% (0.14 10.00 0.02 0.02) = 0.006% HN LYS+ 109 - HD22 ASN 29 38.29 +/-13.86 1.489% * 0.3588% (0.81 1.00 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1586 (8.00, 7.50, 111.26 ppm): 4 chemical-shift based assignments, quality = 0.766, support = 5.98, residual support = 26.4: HN ALA 65 - HD21 ASN 29 4.29 +/- 0.42 93.330% * 99.2051% (0.77 5.98 26.38) = 99.976% kept HN ALA 24 - HD21 ASN 29 12.55 +/- 1.16 4.631% * 0.3826% (0.88 0.02 0.02) = 0.019% HN LYS+ 109 - HD21 ASN 29 38.66 +/-14.06 1.158% * 0.3532% (0.81 0.02 0.02) = 0.004% HD21 ASN 12 - HD21 ASN 29 22.84 +/- 3.26 0.881% * 0.0590% (0.14 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1587 (8.18, 7.50, 111.26 ppm): 10 chemical-shift based assignments, quality = 0.863, support = 5.32, residual support = 94.1: HN GLY 64 - HD21 ASN 29 4.63 +/- 1.01 66.718% * 63.9540% (0.87 5.81 113.29) = 81.281% kept HN LEU 31 - HD21 ASN 29 6.62 +/- 0.47 28.191% * 34.8290% (0.85 3.21 10.52) = 18.703% kept HN LYS+ 99 - HD21 ASN 29 27.32 +/- 7.57 1.191% * 0.2015% (0.79 0.02 0.02) = 0.005% HN MET 96 - HD21 ASN 29 27.47 +/- 7.08 0.793% * 0.2126% (0.84 0.02 0.02) = 0.003% HN GLY 86 - HD21 ASN 29 24.22 +/- 1.55 0.534% * 0.2203% (0.87 0.02 0.02) = 0.002% HN GLY 87 - HD21 ASN 29 24.71 +/- 1.97 0.525% * 0.2227% (0.87 0.02 0.02) = 0.002% HN GLY 108 - HD21 ASN 29 37.63 +/-12.74 0.533% * 0.2015% (0.79 0.02 0.02) = 0.002% HN TYR 107 - HD21 ASN 29 35.80 +/-12.12 0.749% * 0.0694% (0.27 0.02 0.02) = 0.001% HN SER 113 - HD21 ASN 29 48.67 +/-16.33 0.419% * 0.0445% (0.17 0.02 0.02) = 0.000% HN ARG+ 115 - HD21 ASN 29 53.99 +/-17.40 0.348% * 0.0445% (0.17 0.02 0.02) = 0.000% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 1588 (8.74, 8.07, 122.20 ppm): 2 chemical-shift based assignments, quality = 0.986, support = 8.2, residual support = 19.1: T HN LYS+ 32 - HN ASP- 30 4.00 +/- 0.43 97.169% * 99.9012% (0.99 10.00 8.20 19.11) = 99.997% kept HN LYS+ 20 - HN ASP- 30 14.78 +/- 1.93 2.831% * 0.0988% (0.98 1.00 0.02 0.02) = 0.003% Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 1589 (9.35, 8.18, 123.80 ppm): 2 chemical-shift based assignments, quality = 0.954, support = 6.24, residual support = 10.5: HN ASN 29 - HN LEU 31 4.16 +/- 0.34 99.606% * 99.9569% (0.95 6.24 10.52) = 100.000% kept HN ASN 29 - HN ARG+ 115 53.38 +/-17.19 0.394% * 0.0431% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1590 (8.05, 8.74, 117.35 ppm): 7 chemical-shift based assignments, quality = 0.569, support = 7.58, residual support = 26.3: T HN ASP- 30 - HN LYS+ 32 4.00 +/- 0.43 55.306% * 59.8607% (0.42 10.00 8.20 19.11) = 67.546% kept HN LEU 35 - HN LYS+ 32 4.50 +/- 0.42 40.054% * 39.7060% (0.88 1.00 6.29 41.41) = 32.448% kept HN ASP- 44 - HN LYS+ 32 11.74 +/- 1.02 2.384% * 0.0549% (0.38 1.00 0.02 0.02) = 0.003% HN PHE 91 - HN LYS+ 32 19.77 +/- 3.24 0.616% * 0.1197% (0.84 1.00 0.02 0.02) = 0.002% HN LYS+ 92 - HN LYS+ 32 21.56 +/- 4.17 0.527% * 0.1020% (0.71 1.00 0.02 0.02) = 0.001% HN VAL 114 - HN LYS+ 32 50.02 +/-16.36 0.215% * 0.1332% (0.93 1.00 0.02 0.02) = 0.001% HN ASP- 54 - HN LYS+ 32 16.33 +/- 1.25 0.898% * 0.0234% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 1591 (8.18, 7.67, 117.33 ppm): 10 chemical-shift based assignments, quality = 0.689, support = 5.06, residual support = 15.6: T HN LEU 31 - HN LYS+ 33 3.93 +/- 0.49 84.671% * 99.1331% (0.69 10.00 5.07 15.60) = 99.981% kept HN GLY 64 - HN LYS+ 33 8.64 +/- 1.41 9.038% * 0.1039% (0.72 1.00 0.02 0.02) = 0.011% HN LYS+ 99 - HN LYS+ 33 23.68 +/- 6.71 1.024% * 0.1297% (0.90 1.00 0.02 0.02) = 0.002% HN GLY 86 - HN LYS+ 33 17.58 +/- 1.10 1.169% * 0.1039% (0.72 1.00 0.02 0.02) = 0.001% HN GLY 87 - HN LYS+ 33 18.24 +/- 1.15 0.963% * 0.1083% (0.75 1.00 0.02 0.02) = 0.001% HN MET 96 - HN LYS+ 33 23.42 +/- 5.89 0.744% * 0.1286% (0.89 1.00 0.02 0.02) = 0.001% HN GLY 108 - HN LYS+ 33 35.09 +/-12.37 0.427% * 0.1297% (0.90 1.00 0.02 0.02) = 0.001% HN TYR 107 - HN LYS+ 33 33.17 +/-11.83 0.677% * 0.0734% (0.51 1.00 0.02 0.02) = 0.001% HN ALA 116 - HN LYS+ 33 54.85 +/-17.67 0.789% * 0.0361% (0.25 1.00 0.02 0.02) = 0.000% HN SER 113 - HN LYS+ 33 46.52 +/-15.91 0.499% * 0.0533% (0.37 1.00 0.02 0.02) = 0.000% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 1592 (8.73, 7.73, 118.92 ppm): 2 chemical-shift based assignments, quality = 0.739, support = 5.87, residual support = 20.2: HN LYS+ 32 - HN LYS+ 34 4.20 +/- 0.37 92.433% * 99.6083% (0.74 5.88 20.17) = 99.968% kept HN LYS+ 20 - HN LYS+ 34 11.17 +/- 1.74 7.567% * 0.3917% (0.85 0.02 0.02) = 0.032% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1593 (8.04, 7.33, 113.21 ppm): 6 chemical-shift based assignments, quality = 0.646, support = 2.78, residual support = 2.37: HN ASP- 44 - HN THR 41 5.52 +/- 1.07 58.857% * 32.4772% (0.66 1.89 2.40) = 59.332% kept HN LEU 35 - HN THR 41 8.23 +/- 0.88 19.665% * 66.2850% (0.63 4.08 2.33) = 40.460% kept HN LYS+ 92 - HN THR 41 18.14 +/- 5.83 6.948% * 0.4631% (0.89 0.02 0.02) = 0.100% HN PHE 91 - HN THR 41 15.94 +/- 4.94 10.123% * 0.2866% (0.55 0.02 0.02) = 0.090% HN ASP- 30 - HN THR 41 14.36 +/- 1.57 3.813% * 0.0935% (0.18 0.02 0.02) = 0.011% HN VAL 114 - HN THR 41 49.30 +/-15.78 0.594% * 0.3946% (0.76 0.02 0.02) = 0.007% Distance limit 5.44 A violated in 0 structures by 0.37 A, kept. Peak 1594 (8.64, 7.25, 120.33 ppm): 5 chemical-shift based assignments, quality = 0.676, support = 6.77, residual support = 35.5: HN VAL 84 - HN MET 46 4.24 +/- 0.59 48.852% * 56.2701% (0.65 8.07 46.44) = 73.687% kept HN THR 85 - HN MET 46 5.78 +/- 1.03 20.970% * 31.1928% (0.97 3.00 0.56) = 17.534% kept HN VAL 82 - HN MET 46 5.51 +/- 0.59 26.244% * 12.4747% (0.34 3.39 13.57) = 8.776% kept HN LEU 61 - HN MET 46 11.07 +/- 2.28 3.793% * 0.0292% (0.14 0.02 0.02) = 0.003% HN MET 1 - HN MET 46 30.76 +/- 1.99 0.140% * 0.0332% (0.15 0.02 0.02) = 0.000% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 1595 (8.64, 7.78, 115.55 ppm): 5 chemical-shift based assignments, quality = 0.669, support = 5.48, residual support = 14.9: HN VAL 84 - HN SER 45 5.43 +/- 0.59 42.561% * 56.3658% (0.59 6.94 21.18) = 64.607% kept HN THR 85 - HN SER 45 6.13 +/- 1.06 32.317% * 35.8794% (0.88 2.96 3.94) = 31.227% kept HN VAL 82 - HN SER 45 7.30 +/- 0.62 20.119% * 7.6821% (0.31 1.79 0.11) = 4.162% kept HN LEU 61 - HN SER 45 12.40 +/- 2.07 4.757% * 0.0340% (0.12 0.02 0.02) = 0.004% HN MET 1 - HN SER 45 31.64 +/- 2.24 0.247% * 0.0387% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.04 A, kept. Peak 1596 (8.63, 8.03, 116.98 ppm): 5 chemical-shift based assignments, quality = 0.348, support = 3.1, residual support = 2.14: HN VAL 84 - HN ASP- 44 7.94 +/- 0.68 34.263% * 45.1204% (0.23 3.88 3.20) = 51.822% kept HN THR 85 - HN ASP- 44 8.82 +/- 1.10 26.341% * 54.1003% (0.47 2.28 1.00) = 47.770% kept HN VAL 82 - HN ASP- 44 8.95 +/- 0.64 24.894% * 0.3762% (0.38 0.02 0.02) = 0.314% kept HN LEU 61 - HN ASP- 44 11.70 +/- 1.78 13.827% * 0.1915% (0.19 0.02 0.02) = 0.089% HN MET 1 - HN ASP- 44 30.41 +/- 2.38 0.675% * 0.2116% (0.21 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 9 structures by 1.46 A, kept. Peak 1597 (9.37, 9.11, 125.01 ppm): 2 chemical-shift based assignments, quality = 0.378, support = 8.12, residual support = 39.8: T HN GLN 49 - HN ILE 48 4.08 +/- 0.30 95.900% * 99.9473% (0.38 10.00 8.12 39.80) = 99.998% kept HN ASN 29 - HN ILE 48 12.54 +/- 1.83 4.100% * 0.0527% (0.20 1.00 0.02 0.02) = 0.002% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 1598 (9.11, 9.38, 126.12 ppm): 2 chemical-shift based assignments, quality = 0.931, support = 8.11, residual support = 39.7: T HN ILE 48 - HN GLN 49 4.08 +/- 0.30 88.573% * 98.9672% (0.93 10.00 8.12 39.80) = 99.866% kept HN ILE 9 - HN GLN 49 8.92 +/- 1.25 11.427% * 1.0328% (0.23 1.00 0.83 0.02) = 0.134% kept Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 1599 (8.62, 9.38, 126.12 ppm): 5 chemical-shift based assignments, quality = 0.872, support = 4.06, residual support = 4.14: HN LEU 61 - HN GLN 49 6.42 +/- 2.83 46.490% * 43.7022% (0.82 4.09 4.81) = 50.229% kept HN VAL 82 - HN GLN 49 6.08 +/- 0.61 38.590% * 50.7894% (0.94 4.12 2.39) = 48.456% kept HN LEU 57 - HN GLN 49 9.42 +/- 0.56 10.093% * 5.2326% (0.53 0.75 43.23) = 1.306% kept HN THR 85 - HN GLN 49 12.35 +/- 0.83 4.282% * 0.0549% (0.21 0.02 0.02) = 0.006% HN MET 1 - HN GLN 49 24.57 +/- 0.90 0.546% * 0.2210% (0.84 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.08 A, kept. Peak 1600 (8.35, 9.38, 126.12 ppm): 10 chemical-shift based assignments, quality = 0.889, support = 1.18, residual support = 1.04: HN THR 11 - HN GLN 49 7.35 +/- 1.34 44.434% * 73.2425% (0.93 1.27 1.16) = 89.436% kept HN ASP- 83 - HN GLN 49 10.31 +/- 0.63 17.560% * 18.8382% (0.57 0.53 0.02) = 9.091% kept HN GLN 56 - HN GLN 49 11.43 +/- 0.71 13.345% * 2.4233% (0.16 0.24 0.02) = 0.889% kept HN ASN 88 - HN GLN 49 12.65 +/- 1.79 11.069% * 1.0771% (0.87 0.02 0.02) = 0.328% kept HN GLU- 3 - HN GLN 49 19.21 +/- 1.09 2.891% * 0.9746% (0.79 0.02 0.02) = 0.077% HN ASP- 105 - HN GLN 49 28.87 +/- 8.29 1.823% * 1.0771% (0.87 0.02 0.02) = 0.054% HN GLU- 101 - HN GLN 49 22.69 +/- 4.97 2.449% * 0.7077% (0.57 0.02 0.02) = 0.048% HN VAL 4 - HN GLN 49 17.34 +/- 1.02 3.950% * 0.2910% (0.23 0.02 0.02) = 0.032% HN ASP- 104 - HN GLN 49 27.52 +/- 6.51 1.505% * 0.6606% (0.53 0.02 0.02) = 0.027% HN ASP- 112 - HN GLN 49 43.97 +/-14.00 0.974% * 0.7077% (0.57 0.02 0.02) = 0.019% Distance limit 5.33 A violated in 12 structures by 1.69 A, kept. Peak 1601 (8.60, 9.11, 125.01 ppm): 5 chemical-shift based assignments, quality = 0.379, support = 5.09, residual support = 13.0: T HN LEU 61 - HN ILE 48 6.13 +/- 3.75 47.689% * 86.1129% (0.40 10.00 5.00 13.64) = 87.798% kept HN VAL 82 - HN ILE 48 5.35 +/- 0.78 41.923% * 13.5870% (0.22 1.00 5.78 8.62) = 12.178% kept HN GLU- 19 - HN ILE 48 14.91 +/- 2.96 5.960% * 0.1004% (0.47 1.00 0.02 0.02) = 0.013% HN LEU 57 - HN ILE 48 11.92 +/- 0.93 4.142% * 0.1186% (0.55 1.00 0.02 0.02) = 0.011% HN MET 1 - HN ILE 48 26.93 +/- 1.48 0.287% * 0.0811% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.05 A, kept. Peak 1602 (9.24, 9.38, 126.12 ppm): 3 chemical-shift based assignments, quality = 0.938, support = 8.11, residual support = 93.1: T HN HIS 80 - HN GLN 49 2.61 +/- 0.53 98.099% * 99.8157% (0.94 10.00 8.11 93.09) = 99.998% kept HN GLY 76 - HN GLN 49 12.94 +/- 0.91 1.056% * 0.0897% (0.84 1.00 0.02 0.02) = 0.001% HN ASP- 6 - HN GLN 49 13.94 +/- 0.97 0.845% * 0.0946% (0.89 1.00 0.02 0.02) = 0.001% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 1603 (6.71, 8.28, 118.51 ppm): 2 chemical-shift based assignments, quality = 0.63, support = 2.3, residual support = 11.5: QD PHE 51 - HN ASP- 55 4.54 +/- 0.57 91.870% * 98.8611% (0.63 2.31 11.55) = 99.898% kept QD TYR 5 - HN ASP- 55 11.19 +/- 1.09 8.130% * 1.1389% (0.84 0.02 0.02) = 0.102% kept Distance limit 5.33 A violated in 0 structures by 0.02 A, kept. Peak 1604 (8.08, 8.08, 120.25 ppm): 2 diagonal assignments: HN ASP- 54 - HN ASP- 54 (0.68) kept HN LEU 71 - HN LEU 71 (0.17) kept Peak 1605 (8.37, 8.37, 122.85 ppm): 2 diagonal assignments: HN ASP- 104 - HN ASP- 104 (0.83) kept HN LEU 50 - HN LEU 50 (0.30) kept Peak 1606 (8.08, 8.32, 117.31 ppm): 9 chemical-shift based assignments, quality = 0.914, support = 2.41, residual support = 6.29: HN ASP- 54 - HN GLN 56 2.90 +/- 0.57 93.984% * 92.9424% (0.91 1.00 2.41 6.30) = 99.920% kept T HN THR 106 - HN GLN 56 33.61 +/-10.59 1.256% * 3.4597% (0.41 10.00 0.02 0.02) = 0.050% HN LEU 71 - HN GLN 56 11.86 +/- 1.76 2.172% * 0.5301% (0.63 1.00 0.02 0.02) = 0.013% T HN THR 2 - HN GLN 56 20.54 +/- 2.33 0.449% * 1.7180% (0.20 10.00 0.02 0.02) = 0.009% HN ASP- 30 - HN GLN 56 17.77 +/- 1.33 0.647% * 0.6179% (0.73 1.00 0.02 0.02) = 0.005% HN LEU 35 - HN GLN 56 16.46 +/- 1.42 0.779% * 0.2146% (0.25 1.00 0.02 0.02) = 0.002% HN PHE 91 - HN GLN 56 19.48 +/- 4.09 0.570% * 0.2632% (0.31 1.00 0.02 0.02) = 0.002% HN VAL 114 - HN GLN 56 52.06 +/-15.26 0.083% * 0.1351% (0.16 1.00 0.02 0.02) = 0.000% HN LYS+ 119 - HN GLN 56 63.88 +/-18.02 0.060% * 0.1191% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.01 A, kept. Peak 1607 (8.55, 8.32, 117.31 ppm): 2 chemical-shift based assignments, quality = 0.569, support = 0.02, residual support = 0.02: HN TYR 22 - HN GLN 56 15.44 +/- 0.80 63.902% * 53.3284% (0.59 0.02 0.02) = 66.918% kept HN GLU- 94 - HN GLN 56 21.54 +/- 6.47 36.098% * 46.6716% (0.52 0.02 0.02) = 33.082% kept Distance limit 4.56 A violated in 20 structures by 9.67 A, eliminated. Peak unassigned. Peak 1608 (8.63, 8.32, 117.31 ppm): 5 chemical-shift based assignments, quality = 0.454, support = 0.02, residual support = 0.02: HN VAL 82 - HN GLN 56 16.02 +/- 0.66 24.379% * 25.3161% (0.56 0.02 0.02) = 33.926% kept HN LEU 61 - HN GLN 56 13.08 +/- 0.71 44.542% * 12.8827% (0.28 0.02 0.02) = 31.543% kept HN THR 85 - HN GLN 56 22.15 +/- 1.10 9.437% * 31.8983% (0.70 0.02 0.02) = 16.547% kept HN VAL 84 - HN GLN 56 19.66 +/- 0.79 13.317% * 15.6652% (0.34 0.02 0.02) = 11.468% kept HN MET 1 - HN GLN 56 23.79 +/- 2.32 8.325% * 14.2376% (0.31 0.02 0.02) = 6.515% kept Distance limit 4.79 A violated in 20 structures by 7.46 A, eliminated. Peak unassigned. Peak 1609 (4.40, 7.59, 114.06 ppm): 9 chemical-shift based assignments, quality = 0.872, support = 6.25, residual support = 228.8: HA GLN 56 - HE21 GLN 56 4.39 +/- 0.46 62.437% * 84.6785% (0.88 6.36 233.61) = 97.949% kept HA LYS+ 58 - HE21 GLN 56 7.27 +/- 1.35 21.431% * 3.0391% (0.17 1.15 0.94) = 1.207% kept HA1 GLY 59 - HE21 GLN 56 11.44 +/- 1.08 3.858% * 11.3316% (0.88 0.85 0.02) = 0.810% kept HA ASP- 70 - HE21 GLN 56 12.04 +/- 3.32 5.279% * 0.1723% (0.57 0.02 0.02) = 0.017% HA TYR 107 - HE21 GLN 56 37.23 +/-12.57 3.646% * 0.1401% (0.46 0.02 0.02) = 0.009% HA SER 103 - HE21 GLN 56 30.57 +/- 9.06 1.659% * 0.1508% (0.50 0.02 0.02) = 0.005% HA ARG+ 110 - HE21 GLN 56 43.20 +/-14.28 1.092% * 0.0822% (0.27 0.02 0.02) = 0.002% HB THR 42 - HE21 GLN 56 25.32 +/- 2.21 0.380% * 0.2225% (0.74 0.02 0.02) = 0.002% HA SER 113 - HE21 GLN 56 51.21 +/-15.59 0.219% * 0.1830% (0.61 0.02 0.02) = 0.001% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 1610 (4.40, 6.87, 113.96 ppm): 9 chemical-shift based assignments, quality = 0.965, support = 4.94, residual support = 217.4: HA GLN 56 - HE22 GLN 56 5.26 +/- 0.67 50.538% * 70.5046% (1.00 5.15 233.61) = 93.061% kept HA LYS+ 58 - HE22 GLN 56 7.46 +/- 1.66 24.100% * 6.7771% (0.20 2.50 0.94) = 4.266% kept HA1 GLY 59 - HE22 GLN 56 11.77 +/- 1.55 4.562% * 21.7415% (1.00 1.59 0.02) = 2.590% kept HA ASP- 70 - HE22 GLN 56 12.01 +/- 3.47 8.451% * 0.1770% (0.65 0.02 0.02) = 0.039% HA TYR 107 - HE22 GLN 56 37.37 +/-12.59 5.935% * 0.1440% (0.53 0.02 0.02) = 0.022% HA SER 103 - HE22 GLN 56 30.74 +/- 9.21 2.793% * 0.1549% (0.57 0.02 0.02) = 0.011% HA ARG+ 110 - HE22 GLN 56 43.30 +/-14.37 2.781% * 0.0845% (0.31 0.02 0.02) = 0.006% HB THR 42 - HE22 GLN 56 25.92 +/- 2.88 0.423% * 0.2286% (0.84 0.02 0.02) = 0.003% HA SER 113 - HE22 GLN 56 51.27 +/-15.63 0.417% * 0.1880% (0.69 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1611 (9.49, 8.61, 126.56 ppm): 2 chemical-shift based assignments, quality = 0.887, support = 8.15, residual support = 170.6: T HN LYS+ 58 - HN LEU 57 4.50 +/- 0.06 95.282% * 99.9658% (0.89 10.00 8.15 170.62) = 99.998% kept HN THR 10 - HN LEU 57 12.92 +/- 1.52 4.718% * 0.0342% (0.30 1.00 0.02 0.02) = 0.002% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 1612 (8.60, 9.49, 128.40 ppm): 5 chemical-shift based assignments, quality = 0.922, support = 8.11, residual support = 169.5: T HN LEU 57 - HN LYS+ 58 4.50 +/- 0.06 78.062% * 96.7265% (0.92 10.00 8.15 170.62) = 99.370% kept HN LEU 61 - HN LYS+ 58 7.91 +/- 0.64 15.371% * 3.0871% (0.67 1.00 0.88 0.02) = 0.624% kept HN GLU- 19 - HN LYS+ 58 16.20 +/- 2.41 2.712% * 0.0819% (0.78 1.00 0.02 0.02) = 0.003% HN VAL 82 - HN LYS+ 58 13.31 +/- 0.89 3.169% * 0.0384% (0.37 1.00 0.02 0.02) = 0.002% HN MET 1 - HN LYS+ 58 22.21 +/- 1.49 0.687% * 0.0661% (0.63 1.00 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1613 (8.50, 6.90, 104.17 ppm): 3 chemical-shift based assignments, quality = 0.295, support = 4.42, residual support = 27.4: T HN GLU- 60 - HN GLY 59 3.79 +/- 0.59 87.699% * 97.0435% (0.29 10.00 4.43 27.52) = 99.638% kept HN LEU 68 - HN GLY 59 8.52 +/- 1.68 10.773% * 2.8595% (0.30 1.00 0.58 0.02) = 0.361% kept HN ASN 12 - HN GLY 59 15.70 +/- 1.26 1.527% * 0.0970% (0.29 1.00 0.02 0.02) = 0.002% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 1614 (8.36, 6.90, 104.17 ppm): 10 chemical-shift based assignments, quality = 0.0841, support = 4.71, residual support = 11.7: T HN LEU 50 - HN GLY 59 3.09 +/- 0.85 93.081% * 84.2791% (0.08 10.00 4.72 11.72) = 99.718% kept HN THR 11 - HN GLY 59 13.09 +/- 1.30 1.927% * 9.3387% (0.28 1.00 0.65 0.02) = 0.229% kept T HN ASN 88 - HN GLY 59 18.47 +/- 2.51 0.790% * 2.0822% (0.21 10.00 0.02 0.02) = 0.021% T HN ASP- 104 - HN GLY 59 28.99 +/- 7.28 0.487% * 2.5319% (0.25 10.00 0.02 0.02) = 0.016% T HN ASP- 83 - HN GLY 59 16.76 +/- 1.08 0.825% * 1.0340% (0.10 10.00 0.02 0.02) = 0.011% HN VAL 4 - HN GLY 59 16.22 +/- 1.04 0.931% * 0.1475% (0.15 1.00 0.02 0.02) = 0.002% HN ASP- 105 - HN GLY 59 30.42 +/- 8.82 0.591% * 0.2082% (0.21 1.00 0.02 0.02) = 0.002% HN GLU- 3 - HN GLY 59 17.83 +/- 1.14 0.703% * 0.1716% (0.17 1.00 0.02 0.02) = 0.002% HN GLU- 101 - HN GLY 59 24.39 +/- 6.11 0.495% * 0.1034% (0.10 1.00 0.02 0.02) = 0.001% HN ASP- 112 - HN GLY 59 45.37 +/-14.30 0.170% * 0.1034% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 1615 (8.36, 9.49, 128.40 ppm): 10 chemical-shift based assignments, quality = 0.275, support = 4.66, residual support = 9.19: HN LEU 50 - HN LYS+ 58 4.09 +/- 0.68 87.236% * 82.6031% (0.27 1.00 4.69 9.25) = 99.352% kept T HN THR 11 - HN LYS+ 58 13.10 +/- 1.15 3.374% * 11.9730% (0.92 10.00 0.02 0.02) = 0.557% kept HN ASP- 105 - HN LYS+ 58 30.80 +/- 9.19 1.741% * 0.8694% (0.67 1.00 0.02 0.02) = 0.021% HN ASN 88 - HN LYS+ 58 19.12 +/- 2.53 1.244% * 0.8694% (0.67 1.00 0.02 0.02) = 0.015% HN VAL 4 - HN LYS+ 58 16.04 +/- 0.86 1.742% * 0.6161% (0.48 1.00 0.02 0.02) = 0.015% HN ASP- 104 - HN LYS+ 58 29.34 +/- 7.67 0.881% * 1.0572% (0.82 1.00 0.02 0.02) = 0.013% HN GLU- 3 - HN LYS+ 58 17.69 +/- 0.96 1.298% * 0.7166% (0.55 1.00 0.02 0.02) = 0.013% HN ASP- 83 - HN LYS+ 58 17.46 +/- 0.89 1.364% * 0.4317% (0.33 1.00 0.02 0.02) = 0.008% HN GLU- 101 - HN LYS+ 58 24.72 +/- 6.45 0.798% * 0.4317% (0.33 1.00 0.02 0.02) = 0.005% HN ASP- 112 - HN LYS+ 58 45.84 +/-14.36 0.322% * 0.4317% (0.33 1.00 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1616 (8.37, 8.61, 125.36 ppm): 10 chemical-shift based assignments, quality = 0.463, support = 3.79, residual support = 8.69: HN LEU 50 - HN LEU 61 5.62 +/- 1.77 70.156% * 94.8204% (0.46 1.00 3.80 8.72) = 99.693% kept T HN ASP- 83 - HN LEU 61 14.63 +/- 2.50 5.377% * 1.4627% (0.14 10.00 0.02 0.02) = 0.118% kept HN THR 11 - HN LEU 61 13.18 +/- 2.65 7.168% * 0.6884% (0.64 1.00 0.02 0.02) = 0.074% HN VAL 4 - HN LEU 61 18.79 +/- 1.41 2.825% * 0.7245% (0.67 1.00 0.02 0.02) = 0.031% HN ASN 88 - HN LEU 61 16.44 +/- 3.76 5.135% * 0.3897% (0.36 1.00 0.02 0.02) = 0.030% HN ASP- 104 - HN LEU 61 27.79 +/- 7.14 1.792% * 0.9396% (0.87 1.00 0.02 0.02) = 0.025% HN ASP- 105 - HN LEU 61 29.24 +/- 8.62 1.976% * 0.3897% (0.36 1.00 0.02 0.02) = 0.012% HN GLU- 3 - HN LEU 61 20.29 +/- 1.41 2.329% * 0.2926% (0.27 1.00 0.02 0.02) = 0.010% HN GLU- 101 - HN LEU 61 23.03 +/- 6.17 2.470% * 0.1463% (0.14 1.00 0.02 0.02) = 0.005% HN ASP- 112 - HN LEU 61 44.27 +/-14.29 0.772% * 0.1463% (0.14 1.00 0.02 0.02) = 0.002% Distance limit 4.55 A violated in 6 structures by 1.29 A, kept. Peak 1617 (8.35, 7.27, 123.17 ppm): 10 chemical-shift based assignments, quality = 0.556, support = 0.02, residual support = 0.02: HN THR 11 - HN ASP- 63 17.17 +/- 2.10 13.757% * 15.2887% (0.73 0.02 0.02) = 22.324% kept HN ASN 88 - HN ASP- 63 20.00 +/- 3.29 10.056% * 14.2393% (0.68 0.02 0.02) = 15.198% kept HN GLU- 3 - HN ASP- 63 19.74 +/- 0.93 8.761% * 12.8842% (0.61 0.02 0.02) = 11.980% kept HN ASP- 83 - HN ASP- 63 18.26 +/- 1.98 11.251% * 9.3559% (0.45 0.02 0.02) = 11.173% kept HN GLU- 101 - HN ASP- 63 24.69 +/- 7.26 9.785% * 9.3559% (0.45 0.02 0.02) = 9.716% kept HN ASP- 105 - HN ASP- 63 30.47 +/- 9.21 6.110% * 14.2393% (0.68 0.02 0.02) = 9.234% kept HN ASP- 112 - HN ASP- 63 44.95 +/-15.14 5.949% * 9.3559% (0.45 0.02 0.02) = 5.907% kept HN GLN 56 - HN ASP- 63 15.47 +/- 1.30 18.634% * 2.7014% (0.13 0.02 0.02) = 5.343% kept HN ASP- 104 - HN ASP- 63 29.11 +/- 7.95 5.238% * 8.7331% (0.42 0.02 0.02) = 4.855% kept HN VAL 4 - HN ASP- 63 18.59 +/- 0.86 10.460% * 3.8463% (0.18 0.02 0.02) = 4.270% kept Distance limit 5.50 A violated in 20 structures by 6.77 A, eliminated. Peak unassigned. Peak 1618 (4.67, 8.61, 125.36 ppm): 6 chemical-shift based assignments, quality = 0.673, support = 7.12, residual support = 156.7: O HA LEU 61 - HN LEU 61 2.64 +/- 0.20 82.629% * 92.8564% (0.67 10.0 7.16 157.87) = 99.269% kept HA ARG+ 47 - HN LEU 61 7.94 +/- 3.48 8.121% * 6.8655% (0.46 1.0 2.15 0.19) = 0.721% kept HA MET 18 - HN LEU 61 17.37 +/- 3.51 4.860% * 0.0973% (0.71 1.0 0.02 0.02) = 0.006% HA SER 67 - HN LEU 61 10.21 +/- 1.48 2.094% * 0.0929% (0.67 1.0 0.02 0.02) = 0.003% HA SER 27 - HN LEU 61 11.50 +/- 1.11 1.221% * 0.0639% (0.46 1.0 0.02 0.02) = 0.001% HA PRO 17 - HN LEU 61 16.02 +/- 3.00 1.075% * 0.0240% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 1619 (4.49, 8.61, 125.36 ppm): 8 chemical-shift based assignments, quality = 0.833, support = 4.03, residual support = 48.4: HA THR 62 - HN LEU 61 5.36 +/- 0.99 59.391% * 97.8655% (0.84 4.03 48.46) = 99.798% kept HA ASP- 44 - HN LEU 61 11.93 +/- 2.22 10.578% * 0.3523% (0.61 0.02 0.02) = 0.064% HA ASP- 90 - HN LEU 61 17.32 +/- 4.66 5.469% * 0.4284% (0.74 0.02 0.02) = 0.040% HA MET 96 - HN LEU 61 21.37 +/- 6.67 6.696% * 0.2300% (0.40 0.02 0.02) = 0.026% HA ALA 13 - HN LEU 61 16.90 +/- 2.73 2.972% * 0.5028% (0.87 0.02 0.02) = 0.026% HA ASP- 93 - HN LEU 61 19.02 +/- 6.26 6.253% * 0.1750% (0.30 0.02 0.02) = 0.019% HA THR 14 - HN LEU 61 18.36 +/- 3.22 2.558% * 0.3318% (0.57 0.02 0.02) = 0.015% HB THR 11 - HN LEU 61 15.01 +/- 3.31 6.084% * 0.1142% (0.20 0.02 0.02) = 0.012% Distance limit 5.42 A violated in 0 structures by 0.43 A, kept. Peak 1620 (5.13, 8.61, 126.56 ppm): 4 chemical-shift based assignments, quality = 0.821, support = 6.19, residual support = 134.0: HA PHE 51 - HN LEU 57 4.35 +/- 0.27 91.650% * 99.4997% (0.82 6.19 133.98) = 99.985% kept HA THR 11 - HN LEU 57 14.91 +/- 1.35 2.511% * 0.2391% (0.61 0.02 0.02) = 0.007% HA LEU 7 - HN LEU 57 13.40 +/- 1.57 3.932% * 0.1306% (0.33 0.02 0.02) = 0.006% HA MET 46 - HN LEU 57 16.23 +/- 0.82 1.906% * 0.1306% (0.33 0.02 0.02) = 0.003% Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 1622 (7.83, 8.08, 120.25 ppm): 4 chemical-shift based assignments, quality = 0.631, support = 4.68, residual support = 25.2: T HN GLY 53 - HN ASP- 54 2.99 +/- 0.57 93.216% * 89.2647% (0.63 10.00 4.71 25.43) = 99.257% kept T HN GLY 53 - HN LEU 71 9.59 +/- 2.02 5.822% * 10.7019% (0.32 10.00 0.48 0.02) = 0.743% kept HN VAL 97 - HN ASP- 54 25.00 +/- 6.16 0.445% * 0.0222% (0.16 1.00 0.02 0.02) = 0.000% HN VAL 97 - HN LEU 71 26.75 +/- 6.90 0.516% * 0.0112% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 1624 (8.26, 8.09, 120.34 ppm): 18 chemical-shift based assignments, quality = 0.654, support = 9.62, residual support = 58.2: T HN ASP- 70 - HN LEU 71 2.08 +/- 0.15 35.893% * 70.1434% (0.85 10.00 10.59 75.38) = 62.534% kept T HN ASP- 55 - HN ASP- 54 1.78 +/- 0.28 55.316% * 27.0972% (0.33 10.00 8.05 29.84) = 37.230% kept HN ASP- 52 - HN ASP- 54 4.36 +/- 0.80 5.671% * 1.6330% (0.23 1.00 1.72 0.02) = 0.230% kept T HN ASP- 70 - HN ASP- 54 13.18 +/- 1.74 0.176% * 0.5139% (0.62 10.00 0.02 0.02) = 0.002% T HN ASP- 55 - HN LEU 71 12.54 +/- 1.70 0.206% * 0.3699% (0.45 10.00 0.02 0.02) = 0.002% HN SER 103 - HN ASP- 54 29.23 +/- 9.92 0.858% * 0.0209% (0.25 1.00 0.02 0.02) = 0.000% HN ASP- 52 - HN LEU 71 8.83 +/- 1.49 0.654% * 0.0259% (0.31 1.00 0.02 0.02) = 0.000% HN ASP- 55 - HN GLU- 8 10.98 +/- 1.85 0.377% * 0.0083% (0.10 1.00 0.02 0.02) = 0.000% HN ASP- 52 - HN GLU- 8 10.54 +/- 1.50 0.347% * 0.0058% (0.07 1.00 0.02 0.02) = 0.000% HN ASP- 90 - HN ASP- 54 21.67 +/- 3.29 0.043% * 0.0404% (0.49 1.00 0.02 0.02) = 0.000% HN ASP- 90 - HN LEU 71 25.11 +/- 2.88 0.025% * 0.0552% (0.67 1.00 0.02 0.02) = 0.000% HN ASP- 70 - HN GLU- 8 15.81 +/- 0.99 0.086% * 0.0158% (0.19 1.00 0.02 0.02) = 0.000% HN SER 103 - HN LEU 71 30.09 +/- 8.53 0.035% * 0.0285% (0.35 1.00 0.02 0.02) = 0.000% HN THR 111 - HN LEU 71 43.93 +/-15.71 0.076% * 0.0117% (0.14 1.00 0.02 0.02) = 0.000% HN ASP- 90 - HN GLU- 8 17.31 +/- 1.80 0.071% * 0.0124% (0.15 1.00 0.02 0.02) = 0.000% HN SER 103 - HN GLU- 8 28.13 +/- 8.65 0.074% * 0.0064% (0.08 1.00 0.02 0.02) = 0.000% HN THR 111 - HN ASP- 54 44.48 +/-14.23 0.024% * 0.0086% (0.10 1.00 0.02 0.02) = 0.000% HN THR 111 - HN GLU- 8 42.78 +/-15.20 0.067% * 0.0026% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 1625 (6.70, 8.49, 117.89 ppm): 2 chemical-shift based assignments, quality = 0.717, support = 5.28, residual support = 60.9: QD TYR 5 - HN LEU 68 4.61 +/- 0.56 91.200% * 97.2413% (0.72 5.29 61.07) = 99.727% kept QD PHE 51 - HN LEU 68 10.56 +/- 0.98 8.800% * 2.7587% (0.42 0.26 0.02) = 0.273% kept Distance limit 5.50 A violated in 0 structures by 0.05 A, kept. Peak 1626 (6.44, 8.49, 117.89 ppm): 1 chemical-shift based assignment, quality = 0.931, support = 5.31, residual support = 61.1: QE TYR 5 - HN LEU 68 4.51 +/- 0.28 100.000% *100.0000% (0.93 5.31 61.07) = 100.000% kept Distance limit 5.49 A violated in 0 structures by 0.00 A, kept. Peak 1627 (5.30, 8.49, 117.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1628 (6.70, 8.45, 118.33 ppm): 2 chemical-shift based assignments, quality = 0.755, support = 5.75, residual support = 24.3: QD TYR 5 - HN LYS+ 69 4.61 +/- 0.38 93.679% * 99.7963% (0.76 5.75 24.32) = 99.986% kept QD PHE 51 - HN LYS+ 69 11.74 +/- 0.93 6.321% * 0.2037% (0.44 0.02 0.02) = 0.014% Distance limit 5.32 A violated in 0 structures by 0.01 A, kept. Peak 1629 (7.67, 8.45, 118.33 ppm): 2 chemical-shift based assignments, quality = 0.912, support = 6.73, residual support = 7.14: HN GLY 72 - HN LYS+ 69 4.29 +/- 0.34 95.021% * 99.7121% (0.91 6.73 7.14) = 99.985% kept HN LYS+ 33 - HN LYS+ 69 11.99 +/- 0.97 4.979% * 0.2879% (0.89 0.02 0.02) = 0.015% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1630 (8.68, 8.26, 123.21 ppm): 3 chemical-shift based assignments, quality = 0.572, support = 10.4, residual support = 50.7: T HN SER 67 - HN ASP- 70 2.78 +/- 0.41 99.354% * 99.8946% (0.57 10.00 10.41 50.75) = 100.000% kept HN ALA 81 - HN ASP- 70 18.47 +/- 1.17 0.438% * 0.0698% (0.40 1.00 0.02 0.02) = 0.000% HN VAL 84 - HN ASP- 70 23.38 +/- 1.01 0.209% * 0.0355% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 1631 (8.45, 8.26, 123.21 ppm): 5 chemical-shift based assignments, quality = 0.591, support = 10.7, residual support = 55.1: T HN LYS+ 69 - HN ASP- 70 2.86 +/- 0.16 99.217% * 98.4317% (0.59 10.00 10.68 55.08) = 99.998% kept T HN ASP- 15 - HN ASP- 70 26.00 +/- 2.78 0.156% * 1.0592% (0.64 10.00 0.02 0.02) = 0.002% T HN GLU- 89 - HN ASP- 70 27.39 +/- 2.68 0.128% * 0.4512% (0.27 10.00 0.02 0.02) = 0.001% HN SER 95 - HN ASP- 70 27.79 +/- 6.93 0.330% * 0.0274% (0.16 1.00 0.02 0.02) = 0.000% HN ALA 13 - HN ASP- 70 24.72 +/- 1.82 0.169% * 0.0305% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 1632 (8.09, 8.26, 123.21 ppm): 7 chemical-shift based assignments, quality = 0.609, support = 10.6, residual support = 75.4: T HN LEU 71 - HN ASP- 70 2.08 +/- 0.15 97.043% * 98.6894% (0.61 10.00 10.59 75.38) = 99.994% kept T HN ASP- 54 - HN ASP- 70 13.18 +/- 1.74 0.496% * 0.9274% (0.57 10.00 0.02 0.02) = 0.005% HN ASP- 30 - HN ASP- 70 9.73 +/- 0.81 1.105% * 0.0562% (0.35 1.00 0.02 0.02) = 0.001% HN THR 2 - HN ASP- 70 12.04 +/- 2.80 1.027% * 0.0479% (0.30 1.00 0.02 0.02) = 0.001% HN THR 106 - HN ASP- 70 34.97 +/-12.26 0.252% * 0.0776% (0.48 1.00 0.02 0.02) = 0.000% T HN PHE 91 - HN ASP- 70 26.17 +/- 3.40 0.064% * 0.1650% (0.10 10.00 0.02 0.02) = 0.000% HN LYS+ 119 - HN ASP- 70 65.34 +/-19.45 0.013% * 0.0365% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 1633 (7.67, 8.26, 123.21 ppm): 2 chemical-shift based assignments, quality = 0.608, support = 7.89, residual support = 32.3: T HN GLY 72 - HN ASP- 70 3.83 +/- 0.21 97.373% * 98.0868% (0.61 10.00 7.89 32.28) = 99.947% kept HN LYS+ 33 - HN ASP- 70 12.97 +/- 0.72 2.627% * 1.9132% (0.59 1.00 0.40 0.02) = 0.053% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 1634 (6.44, 8.26, 123.21 ppm): 1 chemical-shift based assignment, quality = 0.654, support = 1.7, residual support = 1.91: QE TYR 5 - HN ASP- 70 5.44 +/- 0.63 100.000% *100.0000% (0.65 1.70 1.91) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.23 A, kept. Peak 1635 (4.67, 8.26, 123.21 ppm): 7 chemical-shift based assignments, quality = 0.321, support = 5.62, residual support = 50.4: HA SER 67 - HN ASP- 70 4.39 +/- 0.21 69.095% * 90.3283% (0.32 5.65 50.75) = 99.313% kept HA LEU 61 - HN ASP- 70 12.77 +/- 2.18 3.863% * 7.9709% (0.32 0.50 0.02) = 0.490% kept HA SER 27 - HN ASP- 70 6.85 +/- 0.80 20.245% * 0.5258% (0.53 0.02 0.02) = 0.169% kept HA MET 18 - HN ASP- 70 20.74 +/- 2.80 1.334% * 0.6436% (0.65 0.02 0.02) = 0.014% HA ASP- 63 - HN ASP- 70 11.49 +/- 1.02 4.187% * 0.1462% (0.15 0.02 0.02) = 0.010% HA ARG+ 47 - HN ASP- 70 18.55 +/- 1.07 0.958% * 0.1826% (0.18 0.02 0.02) = 0.003% HA ASN 88 - HN ASP- 70 27.48 +/- 2.58 0.318% * 0.2027% (0.20 0.02 0.02) = 0.001% Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 1636 (4.77, 8.26, 123.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1637 (7.15, 7.70, 120.47 ppm): 1 chemical-shift based assignment, quality = 0.412, support = 0.02, residual support = 0.02: HH2 TRP 117 - HN VAL 73 62.11 +/-20.94 100.000% *100.0000% (0.41 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 56.61 A, eliminated. Peak unassigned. Peak 1638 (6.70, 7.70, 120.47 ppm): 2 chemical-shift based assignments, quality = 0.685, support = 3.68, residual support = 33.4: QD TYR 5 - HN VAL 73 4.95 +/- 0.81 66.693% * 88.3404% (0.70 3.87 35.58) = 93.816% kept QD PHE 51 - HN VAL 73 7.43 +/- 1.61 33.307% * 11.6596% (0.41 0.87 0.12) = 6.184% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1639 (6.70, 7.66, 104.90 ppm): 2 chemical-shift based assignments, quality = 0.658, support = 2.57, residual support = 7.29: QD TYR 5 - HN GLY 72 6.02 +/- 0.60 72.543% * 81.8858% (0.68 2.70 7.90) = 92.274% kept QD PHE 51 - HN GLY 72 8.86 +/- 1.28 27.457% * 18.1142% (0.40 1.02 0.02) = 7.726% kept Distance limit 5.50 A violated in 1 structures by 0.45 A, kept. Peak 1640 (7.15, 7.66, 104.90 ppm): 2 chemical-shift based assignments, quality = 0.357, support = 0.02, residual support = 0.02: QD PHE 91 - HN GLY 72 20.74 +/- 4.07 86.150% * 25.5614% (0.22 0.02 0.02) = 68.111% kept HH2 TRP 117 - HN GLY 72 62.19 +/-20.90 13.850% * 74.4386% (0.65 0.02 0.02) = 31.889% kept Distance limit 5.47 A violated in 20 structures by 15.18 A, eliminated. Peak unassigned. Peak 1641 (8.26, 8.45, 118.33 ppm): 6 chemical-shift based assignments, quality = 0.986, support = 10.7, residual support = 55.1: T HN ASP- 70 - HN LYS+ 69 2.86 +/- 0.16 95.915% * 99.7682% (0.99 10.00 10.68 55.08) = 99.998% kept HN ASP- 52 - HN LYS+ 69 10.36 +/- 1.31 2.569% * 0.0606% (0.60 1.00 0.02 0.02) = 0.002% HN ASP- 55 - HN LYS+ 69 13.83 +/- 1.40 0.973% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HN ASP- 90 - HN LYS+ 69 26.08 +/- 2.04 0.136% * 0.0946% (0.93 1.00 0.02 0.02) = 0.000% HN THR 111 - HN LYS+ 69 44.57 +/-15.72 0.168% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% HN SER 103 - HN LYS+ 69 30.95 +/- 9.27 0.239% * 0.0175% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 1642 (8.10, 8.45, 118.33 ppm): 7 chemical-shift based assignments, quality = 0.601, support = 8.27, residual support = 14.0: HN LEU 71 - HN LYS+ 69 3.70 +/- 0.28 35.061% * 70.6944% (0.83 7.62 9.68) = 59.189% kept HN GLY 25 - HN LYS+ 69 2.91 +/- 0.94 59.996% * 28.4704% (0.27 9.21 20.30) = 40.790% kept HN THR 2 - HN LYS+ 69 10.15 +/- 2.17 3.040% * 0.2145% (0.95 0.02 0.02) = 0.016% HN THR 106 - HN LYS+ 69 34.73 +/-12.26 0.480% * 0.2179% (0.97 0.02 0.02) = 0.002% HN GLU- 8 - HN LYS+ 69 14.03 +/- 0.79 0.601% * 0.1348% (0.60 0.02 0.02) = 0.002% HN ASP- 54 - HN LYS+ 69 13.14 +/- 1.44 0.786% * 0.0686% (0.30 0.02 0.02) = 0.001% HN LYS+ 119 - HN LYS+ 69 65.09 +/-19.55 0.036% * 0.1994% (0.89 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 1643 (8.69, 8.45, 118.33 ppm): 3 chemical-shift based assignments, quality = 0.986, support = 8.97, residual support = 29.7: T HN SER 67 - HN LYS+ 69 4.11 +/- 0.41 97.979% * 99.8996% (0.99 10.00 8.97 29.65) = 99.999% kept HN ALA 81 - HN LYS+ 69 17.53 +/- 1.05 1.398% * 0.0868% (0.86 1.00 0.02 0.02) = 0.001% HN VAL 84 - HN LYS+ 69 22.78 +/- 0.93 0.623% * 0.0136% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 1644 (8.69, 8.49, 117.89 ppm): 3 chemical-shift based assignments, quality = 0.937, support = 7.91, residual support = 29.1: HN SER 67 - HN LEU 68 4.34 +/- 0.10 96.743% * 99.7466% (0.94 7.91 29.12) = 99.994% kept HN ALA 81 - HN LEU 68 15.34 +/- 1.12 2.284% * 0.2192% (0.81 0.02 0.02) = 0.005% HN VAL 84 - HN LEU 68 20.23 +/- 0.98 0.973% * 0.0342% (0.13 0.02 0.02) = 0.000% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 1645 (8.31, 7.60, 117.07 ppm): 9 chemical-shift based assignments, quality = 0.762, support = 0.02, residual support = 0.02: T HN GLN 56 - HN ASP- 75 11.62 +/- 1.17 21.508% * 68.1322% (0.79 10.00 0.02 0.02) = 85.818% kept HN LEU 28 - HN ASP- 75 14.46 +/- 1.23 10.967% * 7.7161% (0.89 1.00 0.02 0.02) = 4.956% kept HN GLU- 3 - HN ASP- 75 9.57 +/- 0.90 37.178% * 1.4285% (0.17 1.00 0.02 0.02) = 3.110% kept HN VAL 39 - HN ASP- 75 19.90 +/- 2.14 4.453% * 7.9954% (0.93 1.00 0.02 0.02) = 2.085% kept HN GLU- 101 - HN ASP- 75 29.14 +/-10.92 9.835% * 2.7824% (0.32 1.00 0.02 0.02) = 1.603% kept HN MET 102 - HN ASP- 75 30.70 +/-10.86 4.107% * 5.2767% (0.61 1.00 0.02 0.02) = 1.269% kept HN SER 103 - HN ASP- 75 31.26 +/-11.56 8.021% * 1.1039% (0.13 1.00 0.02 0.02) = 0.519% kept HN ASP- 83 - HN ASP- 75 22.96 +/- 1.23 2.800% * 2.7824% (0.32 1.00 0.02 0.02) = 0.456% kept HN ASP- 112 - HN ASP- 75 48.63 +/-16.82 1.131% * 2.7824% (0.32 1.00 0.02 0.02) = 0.184% kept Distance limit 5.48 A violated in 18 structures by 3.21 A, eliminated. Peak unassigned. Peak 1646 (5.40, 9.25, 110.90 ppm): 2 chemical-shift based assignments, quality = 0.871, support = 6.38, residual support = 20.8: HA TYR 5 - HN GLY 76 4.87 +/- 1.03 69.141% * 99.7849% (0.87 6.39 20.86) = 99.904% kept HA LYS+ 21 - HN GLY 76 6.72 +/- 1.00 30.859% * 0.2151% (0.60 0.02 0.02) = 0.096% Distance limit 5.50 A violated in 0 structures by 0.17 A, kept. Peak 1647 (4.99, 9.25, 110.90 ppm): 2 chemical-shift based assignments, quality = 0.173, support = 4.61, residual support = 18.0: HA ASP- 6 - HN GLY 76 4.72 +/- 0.86 93.493% * 99.1077% (0.17 4.61 17.96) = 99.937% kept HA PHE 16 - HN GLY 76 15.05 +/- 2.27 6.507% * 0.8923% (0.36 0.02 0.02) = 0.063% Distance limit 5.50 A violated in 0 structures by 0.12 A, kept. Peak 1648 (8.12, 9.25, 110.90 ppm): 7 chemical-shift based assignments, quality = 0.87, support = 3.98, residual support = 3.87: HN GLU- 8 - HN GLY 76 5.81 +/- 0.94 58.907% * 98.1549% (0.87 3.99 3.88) = 99.787% kept HN GLY 25 - HN GLY 76 10.43 +/- 1.16 12.954% * 0.3946% (0.70 0.02 0.02) = 0.088% HN THR 2 - HN GLY 76 13.07 +/- 1.81 8.489% * 0.3946% (0.70 0.02 0.02) = 0.058% HN TYR 100 - HN GLY 76 27.01 +/- 9.80 10.799% * 0.2026% (0.36 0.02 0.02) = 0.038% HN LEU 71 - HN GLY 76 12.68 +/- 0.81 6.377% * 0.1521% (0.27 0.02 0.02) = 0.017% HN THR 106 - HN GLY 76 34.86 +/-11.86 1.951% * 0.2593% (0.46 0.02 0.02) = 0.009% HN LYS+ 119 - HN GLY 76 64.76 +/-20.56 0.522% * 0.4420% (0.78 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 2 structures by 0.53 A, kept. Peak 1649 (8.12, 7.61, 121.44 ppm): 7 chemical-shift based assignments, quality = 0.919, support = 4.63, residual support = 4.51: HN GLU- 8 - HN TYR 77 5.50 +/- 0.87 67.462% * 98.4862% (0.92 4.64 4.52) = 99.834% kept HN GLY 25 - HN TYR 77 10.22 +/- 1.23 14.629% * 0.4506% (0.98 0.02 0.02) = 0.099% HN TYR 100 - HN TYR 77 26.22 +/- 9.12 7.110% * 0.3157% (0.69 0.02 0.02) = 0.034% HN THR 2 - HN TYR 77 14.05 +/- 1.87 6.916% * 0.2418% (0.52 0.02 0.02) = 0.025% HN THR 106 - HN TYR 77 34.20 +/-11.53 2.707% * 0.1278% (0.28 0.02 0.02) = 0.005% HN LYS+ 119 - HN TYR 77 64.28 +/-20.12 0.346% * 0.2974% (0.65 0.02 0.02) = 0.002% HN ALA 116 - HN TYR 77 57.10 +/-18.83 0.829% * 0.0805% (0.17 0.02 0.02) = 0.001% Distance limit 5.16 A violated in 3 structures by 0.54 A, kept. Peak 1650 (4.89, 7.61, 121.44 ppm): 2 chemical-shift based assignments, quality = 0.927, support = 0.02, residual support = 0.02: HA GLU- 60 - HN TYR 77 14.27 +/- 1.58 71.845% * 81.6578% (0.99 0.02 0.02) = 91.910% kept HA ASP- 83 - HN TYR 77 20.22 +/- 0.79 28.155% * 18.3422% (0.22 0.02 0.02) = 8.090% kept Distance limit 5.18 A violated in 20 structures by 8.71 A, eliminated. Peak unassigned. Peak 1651 (4.89, 8.80, 119.90 ppm): 3 chemical-shift based assignments, quality = 0.397, support = 0.02, residual support = 0.02: HA GLU- 60 - HN ARG+ 78 11.55 +/- 1.73 27.690% * 57.2600% (0.55 0.02 0.02) = 61.687% kept HA ASP- 54 - HN ARG+ 78 7.19 +/- 2.12 66.082% * 12.0057% (0.12 0.02 0.02) = 30.867% kept HA ASP- 83 - HN ARG+ 78 17.83 +/- 0.52 6.228% * 30.7343% (0.30 0.02 0.02) = 7.447% kept Distance limit 5.50 A violated in 10 structures by 1.66 A, kept. Not enough support, support cutoff is 0.39 Peak unassigned. Peak 1652 (6.70, 8.80, 119.90 ppm): 2 chemical-shift based assignments, quality = 0.147, support = 4.88, residual support = 33.3: QD PHE 51 - HN ARG+ 78 4.07 +/- 0.66 85.529% * 99.1141% (0.15 4.89 33.39) = 99.849% kept QD TYR 5 - HN ARG+ 78 8.27 +/- 0.70 14.471% * 0.8859% (0.32 0.02 0.29) = 0.151% kept Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 1653 (9.18, 8.80, 119.90 ppm): 1 chemical-shift based assignment, quality = 0.591, support = 5.82, residual support = 71.4: T HN ILE 79 - HN ARG+ 78 4.34 +/- 0.27 100.000% *100.0000% (0.59 10.00 5.82 71.38) = 100.000% kept Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 1654 (8.82, 9.19, 127.38 ppm): 2 chemical-shift based assignments, quality = 0.681, support = 5.82, residual support = 71.4: T HN ARG+ 78 - HN ILE 79 4.34 +/- 0.27 94.859% * 99.9051% (0.68 10.00 5.82 71.38) = 99.995% kept HN THR 62 - HN ILE 79 14.12 +/- 2.20 5.141% * 0.0949% (0.65 1.00 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1655 (8.11, 8.80, 119.90 ppm): 8 chemical-shift based assignments, quality = 0.556, support = 3.0, residual support = 8.54: HN GLU- 8 - HN ARG+ 78 5.80 +/- 1.50 42.859% * 93.8027% (0.57 3.09 8.84) = 96.610% kept HN ASP- 54 - HN ARG+ 78 6.11 +/- 1.40 40.169% * 3.3443% (0.09 0.71 0.02) = 3.228% kept HN LEU 71 - HN ARG+ 78 11.66 +/- 0.97 6.155% * 0.3968% (0.37 0.02 0.02) = 0.059% HN GLY 25 - HN ARG+ 78 12.15 +/- 1.47 5.529% * 0.3687% (0.35 0.02 0.02) = 0.049% HN THR 2 - HN ARG+ 78 17.74 +/- 1.90 1.720% * 0.6869% (0.65 0.02 0.02) = 0.028% HN THR 106 - HN ARG+ 78 33.09 +/-10.37 1.092% * 0.5612% (0.53 0.02 0.02) = 0.015% HN TYR 100 - HN ARG+ 78 24.46 +/- 7.88 2.302% * 0.1387% (0.13 0.02 0.02) = 0.008% HN LYS+ 119 - HN ARG+ 78 63.37 +/-18.94 0.173% * 0.7008% (0.66 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.11 A, kept. Peak 1656 (7.30, 8.69, 131.78 ppm): 4 chemical-shift based assignments, quality = 0.677, support = 5.23, residual support = 52.1: HE1 HIS 80 - HN ALA 81 4.93 +/- 1.20 56.356% * 95.7046% (0.68 5.29 52.80) = 98.639% kept QE PHE 91 - HN ALA 81 9.98 +/- 2.94 17.175% * 3.9564% (0.26 0.57 0.02) = 1.243% kept HN THR 14 - HN ALA 81 7.02 +/- 1.33 24.004% * 0.2621% (0.49 0.02 0.02) = 0.115% kept HN ASP- 63 - HN ALA 81 14.67 +/- 1.86 2.465% * 0.0769% (0.15 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 1657 (4.94, 8.62, 118.62 ppm): 3 chemical-shift based assignments, quality = 0.574, support = 4.99, residual support = 8.62: HA ILE 48 - HN VAL 82 5.41 +/- 0.77 87.848% * 99.3360% (0.57 4.99 8.62) = 99.947% kept HA GLU- 19 - HN VAL 82 13.67 +/- 2.36 8.047% * 0.4928% (0.71 0.02 0.02) = 0.045% HA ASP- 6 - HN VAL 82 16.43 +/- 1.54 4.105% * 0.1711% (0.25 0.02 0.02) = 0.008% Distance limit 4.39 A violated in 7 structures by 1.06 A, kept. Peak 1658 (6.70, 8.37, 123.75 ppm): 2 chemical-shift based assignments, quality = 0.432, support = 4.21, residual support = 35.9: QD TYR 5 - HN VAL 4 5.05 +/- 0.33 96.422% * 99.7829% (0.43 4.21 35.94) = 99.992% kept QD PHE 51 - HN VAL 4 15.40 +/- 0.70 3.578% * 0.2171% (0.20 0.02 0.02) = 0.008% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1659 (8.34, 8.34, 123.76 ppm): 1 diagonal assignment: HN ASP- 83 - HN ASP- 83 (0.88) kept Peak 1660 (8.61, 8.34, 123.76 ppm): 5 chemical-shift based assignments, quality = 0.792, support = 4.05, residual support = 16.3: HN VAL 82 - HN ASP- 83 4.40 +/- 0.11 91.170% * 93.7654% (0.79 1.00 4.06 16.34) = 99.798% kept T HN LEU 61 - HN ASP- 83 14.63 +/- 2.50 3.101% * 5.1449% (0.88 10.00 0.02 0.02) = 0.186% kept HN LEU 57 - HN ASP- 83 17.58 +/- 1.14 1.517% * 0.4307% (0.74 1.00 0.02 0.02) = 0.008% HN GLU- 19 - HN ASP- 83 14.48 +/- 2.39 3.979% * 0.1434% (0.25 1.00 0.02 0.02) = 0.007% HN MET 1 - HN ASP- 83 32.45 +/- 1.55 0.234% * 0.5156% (0.88 1.00 0.02 0.02) = 0.001% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 1661 (8.20, 8.65, 123.02 ppm): 9 chemical-shift based assignments, quality = 0.671, support = 2.63, residual support = 6.11: T HN GLY 86 - HN VAL 84 4.40 +/- 0.53 54.979% * 87.1149% (0.67 10.00 2.61 6.47) = 91.561% kept HN GLY 87 - HN VAL 84 5.17 +/- 0.62 37.728% * 11.6725% (0.64 1.00 2.82 2.20) = 8.419% kept T HN GLY 64 - HN VAL 84 18.66 +/- 2.61 0.875% * 0.8711% (0.67 10.00 0.02 0.02) = 0.015% HN LEU 31 - HN VAL 84 17.07 +/- 0.94 0.997% * 0.0913% (0.71 1.00 0.02 0.02) = 0.002% HN ASP- 93 - HN VAL 84 14.89 +/- 2.74 2.075% * 0.0352% (0.27 1.00 0.02 0.02) = 0.001% HN LYS+ 99 - HN VAL 84 19.89 +/- 5.48 1.541% * 0.0428% (0.33 1.00 0.02 0.02) = 0.001% HN MET 96 - HN VAL 84 18.96 +/- 3.64 1.016% * 0.0511% (0.40 1.00 0.02 0.02) = 0.001% HN GLY 108 - HN VAL 84 32.90 +/-11.45 0.685% * 0.0428% (0.33 1.00 0.02 0.02) = 0.001% HN ARG+ 115 - HN VAL 84 50.50 +/-14.78 0.104% * 0.0783% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 1662 (4.54, 8.65, 123.02 ppm): 9 chemical-shift based assignments, quality = 0.863, support = 6.04, residual support = 21.0: HA SER 45 - HN VAL 84 4.42 +/- 0.63 63.638% * 90.2634% (0.86 6.10 21.18) = 98.912% kept HA THR 41 - HN VAL 84 10.70 +/- 2.46 7.005% * 8.3699% (0.85 0.57 1.15) = 1.010% kept HA PHE 91 - HN VAL 84 12.62 +/- 1.17 3.710% * 0.2993% (0.87 0.02 0.02) = 0.019% HB THR 10 - HN VAL 84 10.79 +/- 1.67 5.911% * 0.1710% (0.50 0.02 0.02) = 0.017% HB THR 11 - HN VAL 84 8.51 +/- 1.11 11.321% * 0.0753% (0.22 0.02 0.02) = 0.015% HA LYS+ 20 - HN VAL 84 16.08 +/- 2.80 2.468% * 0.2914% (0.85 0.02 0.02) = 0.012% HA TYR 100 - HN VAL 84 20.18 +/- 5.80 2.305% * 0.2522% (0.74 0.02 0.02) = 0.010% HA PRO 23 - HN VAL 84 21.69 +/- 1.76 0.732% * 0.2308% (0.67 0.02 0.02) = 0.003% HA ASP- 93 - HN VAL 84 15.38 +/- 3.25 2.909% * 0.0466% (0.14 0.02 0.02) = 0.002% Distance limit 5.01 A violated in 0 structures by 0.05 A, kept. Peak 1663 (4.51, 8.65, 116.66 ppm): 11 chemical-shift based assignments, quality = 0.337, support = 2.88, residual support = 3.92: HA SER 45 - HN THR 85 4.49 +/- 1.37 55.987% * 91.7413% (0.34 2.90 3.94) = 99.336% kept HB THR 11 - HN THR 85 10.25 +/- 1.18 8.437% * 1.3819% (0.74 0.02 0.02) = 0.225% kept HA ASP- 90 - HN THR 85 10.57 +/- 1.86 11.069% * 0.5796% (0.31 0.02 0.02) = 0.124% kept HA THR 14 - HN THR 85 12.88 +/- 1.89 5.077% * 0.8551% (0.46 0.02 0.02) = 0.084% HA ASP- 93 - HN THR 85 15.81 +/- 3.36 2.233% * 1.2643% (0.67 0.02 0.02) = 0.055% HA PHE 91 - HN THR 85 12.93 +/- 1.56 4.682% * 0.5796% (0.31 0.02 0.02) = 0.052% HA THR 41 - HN THR 85 11.17 +/- 2.43 6.942% * 0.3139% (0.17 0.02 0.02) = 0.042% HA MET 96 - HN THR 85 19.41 +/- 4.02 1.294% * 1.1289% (0.60 0.02 0.02) = 0.028% HA LYS+ 20 - HN THR 85 18.33 +/- 2.79 2.063% * 0.6862% (0.37 0.02 0.02) = 0.027% HA PRO 23 - HN THR 85 24.11 +/- 1.85 0.678% * 1.0774% (0.57 0.02 0.02) = 0.014% HA THR 62 - HN THR 85 16.92 +/- 2.28 1.538% * 0.3920% (0.21 0.02 0.02) = 0.012% Distance limit 5.50 A violated in 0 structures by 0.15 A, kept. Peak 1664 (4.68, 7.62, 112.95 ppm): 7 chemical-shift based assignments, quality = 0.535, support = 3.31, residual support = 43.7: HA ASN 88 - HD21 ASN 88 3.71 +/- 0.68 89.092% * 97.0960% (0.54 3.31 43.74) = 99.934% kept HA MET 18 - HD21 ASN 88 14.07 +/- 3.06 3.788% * 0.9143% (0.84 0.02 0.02) = 0.040% HA ASP- 63 - HD21 ASN 88 22.10 +/- 3.99 1.575% * 0.4705% (0.43 0.02 0.02) = 0.009% HA LEU 61 - HD21 ASN 88 17.90 +/- 4.21 2.790% * 0.2152% (0.20 0.02 0.02) = 0.007% HA SER 27 - HD21 ASN 88 24.18 +/- 3.00 0.622% * 0.9580% (0.87 0.02 0.02) = 0.007% HA ASP- 52 - HD21 ASN 88 20.76 +/- 2.71 1.409% * 0.1308% (0.12 0.02 0.02) = 0.002% HA SER 67 - HD21 ASN 88 23.13 +/- 2.49 0.724% * 0.2152% (0.20 0.02 0.02) = 0.002% Distance limit 5.04 A violated in 0 structures by 0.01 A, kept. Peak 1665 (4.79, 7.62, 112.95 ppm): 1 chemical-shift based assignment, quality = 0.571, support = 0.02, residual support = 0.02: HA GLN 49 - HD21 ASN 88 13.82 +/- 2.85 100.000% *100.0000% (0.57 0.02 0.02) = 100.000% kept Distance limit 5.33 A violated in 20 structures by 8.49 A, eliminated. Peak unassigned. Peak 1666 (4.49, 7.62, 112.95 ppm): 8 chemical-shift based assignments, quality = 0.796, support = 1.56, residual support = 5.19: HA ALA 13 - HD21 ASN 88 6.79 +/- 2.28 25.698% * 56.2538% (0.87 1.84 7.34) = 52.214% kept HA ASP- 90 - HD21 ASN 88 5.26 +/- 1.25 36.024% * 34.2409% (0.74 1.32 3.04) = 44.554% kept HA THR 14 - HD21 ASN 88 8.73 +/- 2.18 9.948% * 7.3426% (0.57 0.36 0.12) = 2.638% kept HB THR 11 - HD21 ASN 88 7.60 +/- 2.68 20.690% * 0.6555% (0.20 0.09 0.02) = 0.490% kept HA ASP- 44 - HD21 ASN 88 13.35 +/- 2.49 3.744% * 0.4274% (0.61 0.02 0.02) = 0.058% HA THR 62 - HD21 ASN 88 18.99 +/- 3.42 0.989% * 0.5886% (0.84 0.02 0.02) = 0.021% HA ASP- 93 - HD21 ASN 88 13.12 +/- 1.84 2.012% * 0.2122% (0.30 0.02 0.02) = 0.015% HA MET 96 - HD21 ASN 88 18.10 +/- 2.40 0.895% * 0.2790% (0.40 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1667 (4.49, 6.92, 112.94 ppm): 8 chemical-shift based assignments, quality = 0.815, support = 2.42, residual support = 6.02: HA ALA 13 - HD22 ASN 88 6.55 +/- 2.41 28.652% * 70.5285% (0.88 2.96 7.34) = 74.823% kept HA ASP- 90 - HD22 ASN 88 6.06 +/- 1.53 30.682% * 15.0705% (0.75 0.74 3.04) = 17.121% kept HB THR 11 - HD22 ASN 88 7.17 +/- 2.42 21.647% * 6.6448% (0.20 1.23 0.02) = 5.326% kept HA THR 14 - HD22 ASN 88 8.49 +/- 2.10 10.855% * 6.5789% (0.58 0.42 0.12) = 2.644% kept HA ASP- 44 - HD22 ASN 88 13.13 +/- 2.47 3.816% * 0.3339% (0.62 0.02 0.02) = 0.047% HA THR 62 - HD22 ASN 88 18.90 +/- 3.27 0.929% * 0.4598% (0.85 0.02 0.02) = 0.016% HA ASP- 93 - HD22 ASN 88 13.57 +/- 2.16 2.394% * 0.1658% (0.31 0.02 0.02) = 0.015% HA MET 96 - HD22 ASN 88 18.47 +/- 2.58 1.026% * 0.2179% (0.40 0.02 0.02) = 0.008% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1668 (4.68, 6.92, 112.94 ppm): 7 chemical-shift based assignments, quality = 0.545, support = 3.31, residual support = 43.7: HA ASN 88 - HD22 ASN 88 4.56 +/- 0.69 86.067% * 97.0960% (0.55 3.31 43.74) = 99.892% kept HA MET 18 - HD22 ASN 88 13.50 +/- 2.89 7.497% * 0.9143% (0.85 0.02 0.02) = 0.082% HA SER 27 - HD22 ASN 88 23.85 +/- 3.02 0.768% * 0.9580% (0.89 0.02 0.02) = 0.009% HA LEU 61 - HD22 ASN 88 17.80 +/- 4.05 2.565% * 0.2152% (0.20 0.02 0.02) = 0.007% HA ASP- 63 - HD22 ASN 88 22.06 +/- 3.72 1.115% * 0.4705% (0.44 0.02 0.02) = 0.006% HA SER 67 - HD22 ASN 88 22.83 +/- 2.34 0.821% * 0.2152% (0.20 0.02 0.02) = 0.002% HA ASP- 52 - HD22 ASN 88 20.51 +/- 2.65 1.167% * 0.1308% (0.12 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1669 (4.80, 6.92, 112.94 ppm): 1 chemical-shift based assignment, quality = 0.807, support = 0.02, residual support = 0.02: HA GLN 49 - HD22 ASN 88 13.67 +/- 2.64 100.000% *100.0000% (0.81 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 8.17 A, eliminated. Peak unassigned. Peak 1670 (4.81, 8.34, 118.89 ppm): 2 chemical-shift based assignments, quality = 0.226, support = 1.7, residual support = 33.5: HA ASN 12 - HN ASN 88 5.69 +/- 1.90 87.712% * 95.0225% (0.22 1.71 33.72) = 99.272% kept HA GLN 49 - HN ASN 88 14.49 +/- 2.17 12.288% * 4.9775% (0.99 0.02 0.02) = 0.728% kept Distance limit 3.92 A violated in 8 structures by 1.77 A, kept. Peak 1671 (6.91, 8.34, 118.89 ppm): 3 chemical-shift based assignments, quality = 0.758, support = 3.62, residual support = 43.7: HD22 ASN 88 - HN ASN 88 3.83 +/- 1.04 95.960% * 99.2418% (0.76 3.62 43.74) = 99.986% kept HN GLY 59 - HN ASN 88 18.47 +/- 2.51 1.504% * 0.5987% (0.83 0.02 0.02) = 0.009% QD TYR 22 - HN ASN 88 16.60 +/- 2.05 2.536% * 0.1596% (0.22 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1672 (7.16, 8.34, 118.89 ppm): 2 chemical-shift based assignments, quality = 0.524, support = 0.197, residual support = 0.196: QD PHE 91 - HN ASN 88 7.60 +/- 1.08 96.957% * 84.3801% (0.52 0.20 0.20) = 99.422% kept HH2 TRP 117 - HN ASN 88 59.04 +/-17.76 3.043% * 15.6199% (0.96 0.02 0.02) = 0.578% kept Distance limit 5.50 A violated in 13 structures by 2.14 A, kept. Not enough support, support cutoff is 0.39 Peak unassigned. Peak 1673 (8.27, 8.48, 121.48 ppm): 10 chemical-shift based assignments, quality = 0.152, support = 4.48, residual support = 16.1: T HN ASP- 90 - HN GLU- 89 2.55 +/- 0.68 93.024% * 96.7848% (0.15 10.00 4.48 16.12) = 99.961% kept HN ASP- 90 - HN ASP- 15 10.69 +/- 3.07 4.070% * 0.7419% (0.05 1.00 0.43 0.33) = 0.034% T HN ASP- 70 - HN GLU- 89 27.39 +/- 2.68 0.117% * 1.4829% (0.23 10.00 0.02 0.02) = 0.002% HN SER 103 - HN GLU- 89 25.29 +/- 6.20 0.748% * 0.1397% (0.22 1.00 0.02 0.02) = 0.001% T HN ASP- 70 - HN ASP- 15 26.00 +/- 2.78 0.164% * 0.5315% (0.08 10.00 0.02 0.02) = 0.001% HN ASP- 55 - HN GLU- 89 20.89 +/- 3.47 0.332% * 0.1650% (0.26 1.00 0.02 0.02) = 0.001% HN ASP- 55 - HN ASP- 15 17.46 +/- 2.44 0.562% * 0.0591% (0.09 1.00 0.02 0.02) = 0.000% HN ASP- 52 - HN GLU- 89 20.98 +/- 3.14 0.306% * 0.0333% (0.05 1.00 0.02 0.02) = 0.000% HN SER 103 - HN ASP- 15 26.87 +/- 5.54 0.172% * 0.0501% (0.08 1.00 0.02 0.02) = 0.000% HN ASP- 52 - HN ASP- 15 18.31 +/- 2.70 0.505% * 0.0119% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 1674 (8.14, 8.14, 121.54 ppm): 2 diagonal assignments: HN TYR 100 - HN TYR 100 (0.37) kept HN TYR 107 - HN TYR 107 (0.27) kept Peak 1675 (4.54, 8.14, 121.54 ppm): 14 chemical-shift based assignments, quality = 0.423, support = 4.26, residual support = 52.4: O HA TYR 100 - HN TYR 100 2.66 +/- 0.20 90.799% * 98.9447% (0.42 10.0 4.26 52.41) = 99.992% kept HA LYS+ 20 - HN TYR 100 25.26 +/- 8.43 2.464% * 0.0763% (0.33 1.0 0.02 0.02) = 0.002% HA PHE 91 - HN TYR 100 17.28 +/- 3.49 1.290% * 0.0834% (0.36 1.0 0.02 0.02) = 0.001% HA THR 41 - HN TYR 107 33.31 +/-13.04 0.780% * 0.1009% (0.43 1.0 0.02 0.02) = 0.001% HA SER 45 - HN TYR 100 20.48 +/- 7.09 0.977% * 0.0799% (0.34 1.0 0.02 0.02) = 0.001% HA THR 41 - HN TYR 100 23.90 +/- 7.47 0.640% * 0.0979% (0.42 1.0 0.02 0.02) = 0.001% HA SER 45 - HN TYR 107 30.76 +/-12.40 0.701% * 0.0824% (0.35 1.0 0.02 0.02) = 0.001% HB THR 10 - HN TYR 100 21.61 +/- 5.94 0.536% * 0.0834% (0.36 1.0 0.02 0.02) = 0.000% HA PRO 23 - HN TYR 100 28.43 +/- 9.02 0.783% * 0.0486% (0.21 1.0 0.02 0.02) = 0.000% HB THR 10 - HN TYR 107 32.90 +/-10.56 0.320% * 0.0859% (0.37 1.0 0.02 0.02) = 0.000% HA TYR 100 - HN TYR 107 20.12 +/- 1.99 0.248% * 0.1020% (0.44 1.0 0.02 0.02) = 0.000% HA LYS+ 20 - HN TYR 107 34.90 +/-12.11 0.195% * 0.0786% (0.34 1.0 0.02 0.02) = 0.000% HA PHE 91 - HN TYR 107 31.12 +/- 7.16 0.153% * 0.0859% (0.37 1.0 0.02 0.02) = 0.000% HA PRO 23 - HN TYR 107 36.65 +/-13.27 0.113% * 0.0501% (0.21 1.0 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 1676 (4.78, 8.14, 121.54 ppm): 2 chemical-shift based assignments, quality = 0.0666, support = 0.02, residual support = 0.02: HA GLN 49 - HN TYR 100 21.77 +/- 5.05 68.447% * 49.2433% (0.07 0.02 0.02) = 67.789% kept HA GLN 49 - HN TYR 107 32.63 +/-10.18 31.553% * 50.7567% (0.07 0.02 0.02) = 32.211% kept Distance limit 5.50 A violated in 20 structures by 15.46 A, eliminated. Peak unassigned. Peak 1677 (7.04, 8.14, 121.54 ppm): 4 chemical-shift based assignments, quality = 0.242, support = 4.43, residual support = 52.4: QD TYR 100 - HN TYR 100 3.33 +/- 0.51 97.992% * 99.0919% (0.24 4.43 52.41) = 99.993% kept QD TYR 100 - HN TYR 107 17.76 +/- 2.40 1.085% * 0.4615% (0.25 0.02 0.02) = 0.005% HD22 ASN 29 - HN TYR 100 26.82 +/- 7.51 0.647% * 0.2199% (0.12 0.02 0.02) = 0.001% HD22 ASN 29 - HN TYR 107 35.37 +/-11.91 0.276% * 0.2267% (0.12 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1678 (8.10, 8.35, 121.42 ppm): 7 chemical-shift based assignments, quality = 0.364, support = 2.91, residual support = 11.3: T HN THR 106 - HN ASP- 105 3.73 +/- 0.27 83.934% * 98.9478% (0.36 10.00 2.91 11.34) = 99.982% kept HN ASP- 54 - HN ASP- 105 32.56 +/-11.44 14.072% * 0.0634% (0.23 1.00 0.02 0.02) = 0.011% T HN THR 2 - HN ASP- 105 38.66 +/-13.01 0.624% * 0.7596% (0.28 10.00 0.02 0.02) = 0.006% HN LEU 71 - HN ASP- 105 32.98 +/-10.78 0.586% * 0.1044% (0.38 1.00 0.02 0.02) = 0.001% HN GLU- 8 - HN ASP- 105 31.53 +/-10.04 0.410% * 0.0323% (0.12 1.00 0.02 0.02) = 0.000% HN ASP- 30 - HN ASP- 105 31.68 +/-10.23 0.320% * 0.0291% (0.11 1.00 0.02 0.02) = 0.000% HN LYS+ 119 - HN ASP- 105 44.20 +/- 3.90 0.055% * 0.0634% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 1679 (7.30, 8.18, 110.29 ppm): 4 chemical-shift based assignments, quality = 0.438, support = 0.02, residual support = 0.02: HE1 HIS 80 - HN GLY 108 34.28 +/- 9.10 20.004% * 43.1050% (0.63 0.02 0.02) = 37.060% kept HN THR 14 - HN GLY 108 34.26 +/-10.17 22.736% * 31.2312% (0.45 0.02 0.02) = 30.518% kept QE PHE 91 - HN GLY 108 30.02 +/- 7.44 31.302% * 16.5046% (0.24 0.02 0.02) = 22.204% kept HN ASP- 63 - HN GLY 108 35.79 +/-11.69 25.958% * 9.1591% (0.13 0.02 0.02) = 10.218% kept Distance limit 5.50 A violated in 20 structures by 19.04 A, eliminated. Peak unassigned. Peak 1680 (7.10, 8.18, 110.29 ppm): 1 chemical-shift based assignment, quality = 0.42, support = 4.27, residual support = 16.5: QD TYR 107 - HN GLY 108 3.02 +/- 0.66 100.000% *100.0000% (0.42 4.27 16.46) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1681 (8.40, 8.40, 122.50 ppm): 2 diagonal assignments: HN ARG+ 110 - HN ARG+ 110 (0.97) kept HN LEU 50 - HN LEU 50 (0.12) kept Peak 1682 (7.99, 8.40, 122.50 ppm): 8 chemical-shift based assignments, quality = 0.673, support = 1.6, residual support = 4.18: T HN LYS+ 109 - HN ARG+ 110 4.37 +/- 0.09 83.771% * 97.3804% (0.67 10.00 1.60 4.19) = 99.962% kept T HN ALA 24 - HN LEU 50 13.03 +/- 1.16 3.456% * 0.4144% (0.23 10.00 0.02 0.02) = 0.018% T HN ALA 24 - HN ARG+ 110 42.82 +/-15.64 0.386% * 1.5888% (0.88 10.00 0.02 0.02) = 0.008% T HN LYS+ 109 - HN LEU 50 36.45 +/-12.57 1.635% * 0.3174% (0.18 10.00 0.02 0.02) = 0.006% HN ALA 65 - HN LEU 50 11.29 +/- 1.50 5.825% * 0.0461% (0.26 1.00 0.02 0.02) = 0.003% HN ALA 65 - HN ARG+ 110 41.31 +/-14.48 0.916% * 0.1768% (0.98 1.00 0.02 0.02) = 0.002% HD21 ASN 12 - HN LEU 50 13.88 +/- 2.04 3.396% * 0.0158% (0.09 1.00 0.02 0.02) = 0.001% HD21 ASN 12 - HN ARG+ 110 37.89 +/-12.17 0.616% * 0.0604% (0.33 1.00 0.02 0.02) = 0.000% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 1683 (7.31, 8.40, 122.50 ppm): 6 chemical-shift based assignments, quality = 0.25, support = 0.02, residual support = 1.06: HE1 HIS 80 - HN LEU 50 9.40 +/- 2.26 52.066% * 5.5786% (0.11 0.02 2.85) = 36.766% kept HN THR 14 - HN LEU 50 14.39 +/- 2.00 19.835% * 11.3343% (0.21 0.02 0.02) = 28.457% kept HN THR 14 - HN ARG+ 110 38.27 +/-11.71 2.237% * 43.4584% (0.82 0.02 0.02) = 12.305% kept HN THR 41 - HN LEU 50 14.56 +/- 1.39 19.720% * 3.7728% (0.07 0.02 0.02) = 9.418% kept HN THR 41 - HN ARG+ 110 38.71 +/-14.17 4.080% * 14.4660% (0.27 0.02 0.02) = 7.470% kept HE1 HIS 80 - HN ARG+ 110 38.62 +/-10.48 2.062% * 21.3898% (0.40 0.02 0.02) = 5.584% kept Distance limit 5.40 A violated in 17 structures by 3.71 A, eliminated. Peak unassigned. Peak 1684 (8.11, 8.11, 123.66 ppm): 1 diagonal assignment: HN LYS+ 119 - HN LYS+ 119 (0.96) kept Peak 1685 (8.20, 8.20, 123.95 ppm): 2 diagonal assignments: HN ARG+ 115 - HN ARG+ 115 (0.44) kept HN LEU 31 - HN LEU 31 (0.39) kept Peak 1686 (8.07, 8.07, 121.86 ppm): 2 diagonal assignments: HN VAL 114 - HN VAL 114 (0.33) kept HN ASP- 30 - HN ASP- 30 (0.20) kept Peak 1687 (4.77, 8.07, 121.86 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1688 (4.38, 8.07, 121.86 ppm): 14 chemical-shift based assignments, quality = 0.102, support = 0.474, residual support = 0.263: HB2 SER 67 - HN ASP- 30 6.41 +/- 1.92 40.972% * 12.9133% (0.05 0.58 0.52) = 43.475% kept HA1 GLY 59 - HN ASP- 30 9.47 +/- 2.72 20.153% * 17.4763% (0.07 0.51 0.11) = 28.941% kept HA LYS+ 58 - HN ASP- 30 13.06 +/- 2.51 6.319% * 34.5262% (0.19 0.38 0.02) = 17.928% kept HA ASP- 70 - HN ASP- 30 12.27 +/- 0.73 6.256% * 8.1461% (0.18 0.09 0.02) = 4.188% kept HA ARG+ 110 - HN VAL 114 12.89 +/- 0.61 6.987% * 5.2345% (0.53 0.02 0.02) = 3.005% kept HA VAL 4 - HN ASP- 30 10.49 +/- 1.11 11.751% * 1.2079% (0.12 0.02 0.02) = 1.166% kept HA ARG+ 110 - HN ASP- 30 40.81 +/-14.76 2.086% * 1.9739% (0.20 0.02 0.02) = 0.338% kept HA VAL 4 - HN VAL 114 52.93 +/-18.11 0.874% * 3.2032% (0.33 0.02 0.02) = 0.230% kept HA ASP- 70 - HN VAL 114 53.56 +/-17.68 0.529% * 4.7364% (0.48 0.02 0.02) = 0.206% kept HA LYS+ 58 - HN VAL 114 51.23 +/-15.42 0.485% * 4.8752% (0.50 0.02 0.02) = 0.194% kept HA GLN 56 - HN ASP- 30 17.95 +/- 1.33 2.124% * 0.7474% (0.08 0.02 0.02) = 0.130% kept HA1 GLY 59 - HN VAL 114 50.39 +/-15.28 0.726% * 1.8015% (0.18 0.02 0.02) = 0.108% kept HA GLN 56 - HN VAL 114 51.97 +/-14.82 0.275% * 1.9821% (0.20 0.02 0.02) = 0.045% HB2 SER 67 - HN VAL 114 52.31 +/-16.65 0.461% * 1.1758% (0.12 0.02 0.02) = 0.045% Distance limit 3.84 A violated in 12 structures by 2.00 A, kept. Not enough quality. Peak unassigned. Peak 1689 (1.81, 9.47, 119.43 ppm): 8 chemical-shift based assignments, quality = 0.212, support = 5.49, residual support = 38.3: QG2 THR 10 - HN THR 10 2.47 +/- 0.85 80.906% * 63.2220% (0.19 5.69 39.76) = 96.209% kept HG LEU 35 - HN THR 10 9.92 +/- 4.09 7.022% * 18.5695% (0.75 0.43 0.71) = 2.453% kept HB2 LEU 35 - HN THR 10 10.34 +/- 3.86 4.170% * 15.8245% (0.75 0.37 0.71) = 1.241% kept HB3 MET 46 - HN THR 10 9.38 +/- 1.56 3.597% * 1.0445% (0.90 0.02 0.02) = 0.071% HB2 LEU 50 - HN THR 10 10.20 +/- 1.45 2.310% * 0.2821% (0.24 0.02 1.27) = 0.012% HG2 LYS+ 32 - HN THR 10 14.46 +/- 2.63 0.883% * 0.3860% (0.33 0.02 0.02) = 0.006% HB3 LYS+ 58 - HN THR 10 14.37 +/- 1.24 0.768% * 0.3568% (0.31 0.02 0.02) = 0.005% QB GLU- 3 - HN THR 10 18.87 +/- 0.89 0.344% * 0.3146% (0.27 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1690 (2.59, 9.47, 119.43 ppm): 8 chemical-shift based assignments, quality = 0.828, support = 3.8, residual support = 35.3: HB3 HIS 80 - HN THR 10 6.35 +/- 1.11 37.126% * 70.0698% (0.97 4.11 41.31) = 68.260% kept QG MET 18 - HN THR 10 5.87 +/- 1.66 42.563% * 28.2878% (0.51 3.15 22.44) = 31.593% kept HB3 ASP- 93 - HN THR 10 17.54 +/- 4.70 4.122% * 0.3409% (0.97 0.02 0.02) = 0.037% HB3 TYR 5 - HN THR 10 12.71 +/- 0.66 3.839% * 0.3232% (0.92 0.02 0.02) = 0.033% HB3 ASP- 6 - HN THR 10 12.38 +/- 0.85 4.285% * 0.2347% (0.67 0.02 0.02) = 0.026% QE LYS+ 99 - HN THR 10 20.40 +/- 6.06 3.887% * 0.2210% (0.63 0.02 0.02) = 0.023% HB3 ASP- 75 - HN THR 10 15.72 +/- 1.05 1.978% * 0.3154% (0.90 0.02 0.02) = 0.016% QB ASN 29 - HN THR 10 16.85 +/- 2.01 2.201% * 0.2072% (0.59 0.02 0.02) = 0.012% Distance limit 5.50 A violated in 0 structures by 0.09 A, kept. Peak 1691 (1.34, 9.13, 124.51 ppm): 22 chemical-shift based assignments, quality = 0.851, support = 3.46, residual support = 26.5: QG2 THR 10 - HN ILE 9 4.40 +/- 0.91 17.475% * 40.3972% (0.91 4.03 40.37) = 50.163% kept HB2 LYS+ 20 - HN ILE 9 4.81 +/- 1.00 14.647% * 32.2220% (0.99 2.94 10.21) = 33.536% kept HG2 LYS+ 20 - HN ILE 9 5.06 +/- 1.07 13.855% * 5.0191% (0.41 1.11 10.21) = 4.941% kept HG3 ARG+ 47 - HN ILE 48 4.66 +/- 0.33 13.466% * 4.8294% (0.06 6.93 48.94) = 4.621% kept HB3 LEU 7 - HN ILE 9 5.94 +/- 0.92 7.537% * 8.1230% (0.56 1.31 0.45) = 4.350% kept HB3 LEU 35 - HN ILE 9 10.65 +/- 4.43 3.415% * 6.8791% (0.83 0.75 0.02) = 1.669% kept QG2 THR 10 - HN ILE 48 6.62 +/- 1.06 5.816% * 1.2736% (0.07 1.61 1.22) = 0.526% kept HB3 LEU 35 - HN ILE 48 7.34 +/- 2.56 8.167% * 0.2652% (0.07 0.36 0.02) = 0.154% kept HG3 ARG+ 47 - HN ILE 9 12.82 +/- 2.44 1.156% * 0.1759% (0.80 0.02 0.02) = 0.014% HB2 LYS+ 20 - HN ILE 48 11.19 +/- 2.75 4.122% * 0.0174% (0.08 0.02 0.02) = 0.005% HB3 LEU 28 - HN ILE 9 17.28 +/- 2.47 0.281% * 0.2191% (0.99 0.02 0.02) = 0.004% HG3 LYS+ 58 - HN ILE 9 13.71 +/- 1.42 0.523% * 0.1069% (0.48 0.02 0.02) = 0.004% HG2 LYS+ 20 - HN ILE 48 10.41 +/- 2.60 4.106% * 0.0072% (0.03 0.02 0.02) = 0.002% QG LYS+ 120 - HN ILE 9 60.42 +/-17.79 0.152% * 0.1834% (0.83 0.02 0.02) = 0.002% QG LYS+ 109 - HN ILE 9 34.19 +/-12.04 0.158% * 0.1759% (0.80 0.02 0.02) = 0.002% HB3 LEU 28 - HN ILE 48 12.03 +/- 2.34 1.052% * 0.0174% (0.08 0.02 0.02) = 0.001% HG LEU 28 - HN ILE 9 15.90 +/- 2.62 0.367% * 0.0385% (0.17 0.02 0.02) = 0.001% HB3 LEU 7 - HN ILE 48 12.07 +/- 1.82 0.928% * 0.0099% (0.04 0.02 0.02) = 0.001% HG3 LYS+ 58 - HN ILE 48 12.82 +/- 0.80 0.713% * 0.0085% (0.04 0.02 0.02) = 0.000% QG LYS+ 109 - HN ILE 48 32.43 +/-11.12 0.366% * 0.0139% (0.06 0.02 0.02) = 0.000% HG LEU 28 - HN ILE 48 10.87 +/- 2.37 1.662% * 0.0030% (0.01 0.02 0.02) = 0.000% QG LYS+ 120 - HN ILE 48 59.56 +/-15.67 0.036% * 0.0145% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1692 (1.13, 8.92, 125.25 ppm): 9 chemical-shift based assignments, quality = 0.736, support = 4.09, residual support = 19.0: HB3 LYS+ 20 - HN LEU 7 5.25 +/- 1.09 29.533% * 51.8537% (0.93 3.55 20.05) = 60.246% kept HG3 LYS+ 20 - HN LEU 7 5.70 +/- 0.72 24.366% * 35.2899% (0.40 5.66 20.05) = 33.828% kept HG3 ARG+ 78 - HN LEU 7 8.63 +/- 2.49 16.246% * 5.0246% (0.93 0.34 2.93) = 3.211% kept QG2 THR 10 - HN LEU 7 7.84 +/- 0.67 9.717% * 6.5241% (0.33 1.27 0.02) = 2.494% kept QG2 THR 2 - HN LEU 7 8.95 +/- 1.28 6.353% * 0.3031% (0.97 0.02 0.02) = 0.076% HB3 LEU 68 - HN LEU 7 8.87 +/- 0.62 6.130% * 0.2925% (0.93 0.02 0.02) = 0.071% QG2 THR 11 - HN LEU 7 11.69 +/- 1.08 2.756% * 0.3628% (0.30 0.08 0.02) = 0.039% QG2 THR 14 - HN LEU 7 12.22 +/- 1.52 2.534% * 0.3024% (0.97 0.02 0.02) = 0.030% HG3 LYS+ 32 - HN LEU 7 14.26 +/- 2.43 2.365% * 0.0468% (0.15 0.02 0.02) = 0.004% Distance limit 5.49 A violated in 0 structures by 0.01 A, kept. Peak 1693 (1.50, 9.24, 123.98 ppm): 9 chemical-shift based assignments, quality = 0.473, support = 3.1, residual support = 40.1: QD LYS+ 21 - HN ASP- 6 5.45 +/- 0.74 47.560% * 56.2293% (0.54 3.03 40.84) = 75.394% kept HB2 LYS+ 21 - HN ASP- 6 6.72 +/- 1.04 29.182% * 27.5726% (0.22 3.61 40.84) = 22.684% kept QG2 THR 10 - HN ASP- 6 10.71 +/- 0.68 6.463% * 5.4147% (0.84 0.19 0.02) = 0.987% kept QD LYS+ 32 - HN ASP- 6 15.10 +/- 1.96 3.108% * 8.7739% (0.75 0.34 0.02) = 0.769% kept HG12 ILE 9 - HN ASP- 6 12.07 +/- 1.25 4.812% * 0.6008% (0.88 0.02 0.02) = 0.081% QG LYS+ 33 - HN ASP- 6 15.32 +/- 1.77 2.713% * 0.4684% (0.68 0.02 0.02) = 0.036% HB3 ARG+ 47 - HN ASP- 6 17.99 +/- 1.64 1.424% * 0.5316% (0.78 0.02 0.02) = 0.021% HB3 LYS+ 58 - HN ASP- 6 12.96 +/- 1.06 3.433% * 0.2196% (0.32 0.02 0.02) = 0.021% QD LYS+ 118 - HN ASP- 6 57.66 +/-18.74 1.306% * 0.1892% (0.28 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 1694 (1.89, 8.37, 123.75 ppm): 10 chemical-shift based assignments, quality = 0.517, support = 0.02, residual support = 0.02: HB2 LYS+ 69 - HN VAL 4 8.75 +/- 1.23 44.494% * 5.4505% (0.27 0.02 0.02) = 29.073% kept QB GLU- 101 - HN VAL 4 28.55 +/- 9.61 8.455% * 16.7049% (0.84 0.02 0.02) = 16.932% kept HB3 LYS+ 33 - HN VAL 4 15.61 +/- 1.49 9.397% * 13.4957% (0.68 0.02 0.02) = 15.204% kept HB2 LYS+ 66 - HN VAL 4 14.19 +/- 1.19 11.203% * 9.2909% (0.47 0.02 0.02) = 12.478% kept HB VAL 39 - HN VAL 4 20.75 +/- 1.95 3.764% * 13.4957% (0.68 0.02 0.02) = 6.089% kept QB GLU- 98 - HN VAL 4 27.37 +/- 7.95 4.594% * 10.7108% (0.54 0.02 0.02) = 5.899% kept QB GLU- 94 - HN VAL 4 26.91 +/- 7.52 5.080% * 7.2599% (0.36 0.02 0.02) = 4.421% kept QB GLU- 89 - HN VAL 4 24.08 +/- 1.50 2.406% * 14.7502% (0.74 0.02 0.02) = 4.255% kept QB GLU- 60 - HN VAL 4 18.04 +/- 0.94 5.535% * 4.9099% (0.25 0.02 0.02) = 3.258% kept HB3 GLN 56 - HN VAL 4 18.76 +/- 1.21 5.073% * 3.9316% (0.20 0.02 0.02) = 2.391% kept Distance limit 4.22 A violated in 19 structures by 4.22 A, eliminated. Peak unassigned. Peak 1695 (2.20, 8.37, 123.75 ppm): 13 chemical-shift based assignments, quality = 0.736, support = 3.57, residual support = 17.8: HG2 GLU- 3 - HN VAL 4 3.93 +/- 1.06 41.636% * 35.8932% (0.74 3.46 18.62) = 51.860% kept HG3 GLU- 3 - HN VAL 4 4.42 +/- 0.43 30.039% * 41.6542% (0.74 4.01 18.62) = 43.422% kept HB2 LEU 68 - HN VAL 4 8.12 +/- 1.02 5.936% * 8.3442% (0.57 1.04 0.02) = 1.719% kept HG LEU 68 - HN VAL 4 7.65 +/- 1.16 7.327% * 6.6328% (0.68 0.70 0.02) = 1.686% kept HB2 MET 26 - HN VAL 4 7.80 +/- 1.15 7.249% * 3.0763% (0.68 0.32 0.02) = 0.774% kept HG2 PRO 23 - HN VAL 4 8.54 +/- 0.56 4.369% * 3.4476% (0.50 0.49 4.13) = 0.523% kept HG3 GLU- 19 - HN VAL 4 14.22 +/- 1.21 1.108% * 0.1609% (0.57 0.02 0.02) = 0.006% HG3 GLU- 36 - HN VAL 4 19.34 +/- 0.72 0.380% * 0.2352% (0.84 0.02 0.02) = 0.003% QG GLU- 101 - HN VAL 4 28.54 +/- 9.73 0.490% * 0.1308% (0.47 0.02 0.02) = 0.002% QG GLU- 98 - HN VAL 4 27.87 +/- 8.46 0.488% * 0.1115% (0.40 0.02 0.02) = 0.002% QG GLU- 89 - HN VAL 4 23.39 +/- 1.52 0.224% * 0.1900% (0.68 0.02 0.02) = 0.001% HG2 GLN 49 - HN VAL 4 19.71 +/- 1.17 0.383% * 0.0848% (0.30 0.02 0.02) = 0.001% HB2 GLU- 36 - HN VAL 4 19.57 +/- 1.21 0.372% * 0.0384% (0.14 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 1696 (4.17, 8.35, 109.39 ppm): 9 chemical-shift based assignments, quality = 0.888, support = 0.381, residual support = 5.46: HB THR 14 - HN THR 11 5.63 +/- 1.69 48.914% * 76.2815% (0.89 0.40 5.71) = 95.616% kept HA GLU- 89 - HN THR 11 9.23 +/- 1.50 18.496% * 4.0481% (0.94 0.02 0.02) = 1.919% kept HA VAL 84 - HN THR 11 9.65 +/- 1.48 14.746% * 3.1075% (0.72 0.02 0.02) = 1.174% kept HA LEU 37 - HN THR 11 13.27 +/- 1.73 5.076% * 4.0481% (0.94 0.02 0.02) = 0.527% kept HA THR 85 - HN THR 11 13.43 +/- 0.93 4.719% * 2.5956% (0.60 0.02 0.02) = 0.314% kept HA GLU- 98 - HN THR 11 20.80 +/- 4.45 2.283% * 3.4267% (0.80 0.02 0.02) = 0.200% kept HA1 GLY 76 - HN THR 11 14.76 +/- 1.10 4.195% * 1.4597% (0.34 0.02 0.02) = 0.157% kept HA LYS+ 118 - HN THR 11 59.91 +/-16.87 0.645% * 3.7120% (0.86 0.02 0.02) = 0.061% HA THR 2 - HN THR 11 23.84 +/- 0.79 0.926% * 1.3208% (0.31 0.02 0.02) = 0.031% Distance limit 5.50 A violated in 3 structures by 0.45 A, kept. Peak 1697 (1.86, 8.50, 116.80 ppm): 13 chemical-shift based assignments, quality = 0.739, support = 4.0, residual support = 49.0: HB VAL 82 - HN ASN 12 3.64 +/- 1.26 57.448% * 77.4259% (0.77 4.17 51.21) = 93.653% kept QB GLU- 89 - HN ASN 12 6.36 +/- 1.34 23.611% * 9.8201% (0.25 1.65 20.40) = 4.882% kept HB VAL 39 - HN ASN 12 10.88 +/- 5.14 6.428% * 10.3024% (0.30 1.41 2.00) = 1.394% kept HG3 PRO 17 - HN ASN 12 12.79 +/- 1.59 3.015% * 0.3840% (0.80 0.02 0.02) = 0.024% QB GLU- 60 - HN ASN 12 13.08 +/- 1.81 1.793% * 0.3577% (0.74 0.02 0.02) = 0.014% QB LYS+ 32 - HN ASN 12 13.79 +/- 2.47 1.579% * 0.3714% (0.77 0.02 0.02) = 0.012% HB2 LYS+ 58 - HN ASN 12 19.33 +/- 1.18 0.597% * 0.4244% (0.88 0.02 0.02) = 0.005% QB GLU- 98 - HN ASN 12 18.12 +/- 4.01 1.195% * 0.2084% (0.43 0.02 0.02) = 0.005% HB2 LEU 50 - HN ASN 12 14.62 +/- 1.23 1.376% * 0.1322% (0.27 0.02 0.02) = 0.004% HB2 LYS+ 69 - HN ASN 12 24.54 +/- 1.27 0.291% * 0.3429% (0.71 0.02 0.02) = 0.002% QB GLU- 101 - HN ASN 12 20.97 +/- 4.43 1.146% * 0.0750% (0.16 0.02 0.02) = 0.002% HG2 LYS+ 32 - HN ASN 12 16.94 +/- 2.01 0.820% * 0.0953% (0.20 0.02 0.02) = 0.002% HB3 LYS+ 58 - HN ASN 12 18.42 +/- 1.29 0.703% * 0.0602% (0.13 0.02 0.02) = 0.001% Distance limit 5.44 A violated in 0 structures by 0.02 A, kept. Peak 1698 (2.18, 8.50, 116.80 ppm): 12 chemical-shift based assignments, quality = 0.838, support = 2.93, residual support = 20.2: QG GLU- 89 - HN ASN 12 5.12 +/- 1.09 63.208% * 88.1019% (0.84 2.96 20.40) = 98.947% kept HB2 GLU- 36 - HN ASN 12 12.21 +/- 2.55 7.197% * 6.5631% (0.61 0.30 0.02) = 0.839% kept HB ILE 48 - HN ASN 12 11.50 +/- 1.45 11.604% * 0.2824% (0.40 0.02 0.02) = 0.058% HG3 GLU- 19 - HN ASN 12 15.70 +/- 1.50 2.583% * 0.6243% (0.88 0.02 0.02) = 0.029% QG GLU- 98 - HN ASN 12 18.60 +/- 4.01 2.367% * 0.6174% (0.87 0.02 0.02) = 0.026% HG3 GLU- 36 - HN ASN 12 12.75 +/- 1.75 6.008% * 0.2364% (0.33 0.02 0.02) = 0.025% HG LEU 68 - HN ASN 12 19.60 +/- 1.92 1.815% * 0.5959% (0.84 0.02 0.02) = 0.019% QG GLU- 101 - HN ASN 12 21.07 +/- 4.12 1.543% * 0.6285% (0.89 0.02 0.02) = 0.017% HB2 LEU 68 - HN ASN 12 19.70 +/- 1.28 1.530% * 0.6243% (0.88 0.02 0.02) = 0.017% HB2 MET 26 - HN ASN 12 22.20 +/- 1.64 0.965% * 0.5959% (0.84 0.02 0.02) = 0.010% HG2 GLU- 3 - HN ASN 12 26.51 +/- 1.84 0.605% * 0.5649% (0.80 0.02 0.02) = 0.006% HG3 GLU- 3 - HN ASN 12 26.62 +/- 1.92 0.574% * 0.5649% (0.80 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 1 structures by 0.25 A, kept. Peak 1699 (2.43, 8.50, 116.80 ppm): 2 chemical-shift based assignments, quality = 0.611, support = 2.88, residual support = 28.0: HB3 ASP- 83 - HN ASN 12 5.93 +/- 1.07 97.445% * 99.1641% (0.61 2.89 28.03) = 99.978% kept HG3 MET 26 - HN ASN 12 22.79 +/- 2.05 2.555% * 0.8359% (0.74 0.02 0.02) = 0.022% Distance limit 5.50 A violated in 3 structures by 0.67 A, kept. Peak 1700 (2.44, 7.96, 114.55 ppm): 3 chemical-shift based assignments, quality = 0.545, support = 4.09, residual support = 26.7: HB3 ASP- 83 - HD21 ASN 12 5.24 +/- 1.92 56.879% * 93.4727% (0.57 4.23 28.03) = 95.266% kept HB3 ASP- 90 - HD21 ASN 12 6.85 +/- 1.83 42.020% * 6.2815% (0.12 1.36 0.34) = 4.730% kept HG3 MET 26 - HD21 ASN 12 23.13 +/- 2.90 1.101% * 0.2458% (0.31 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.18 A, kept. Peak 1701 (2.18, 7.96, 114.55 ppm): 12 chemical-shift based assignments, quality = 0.561, support = 4.6, residual support = 20.0: QG GLU- 89 - HD21 ASN 12 4.05 +/- 1.60 58.097% * 87.8655% (0.57 4.69 20.40) = 97.896% kept HB2 GLU- 36 - HD21 ASN 12 11.80 +/- 3.38 14.511% * 4.9630% (0.41 0.36 0.02) = 1.381% kept HG3 GLU- 36 - HD21 ASN 12 12.48 +/- 2.93 8.410% * 3.9623% (0.22 0.53 0.02) = 0.639% kept HB ILE 48 - HD21 ASN 12 11.39 +/- 2.59 14.151% * 0.1778% (0.27 0.02 0.02) = 0.048% QG GLU- 98 - HD21 ASN 12 18.09 +/- 3.56 1.002% * 0.3886% (0.59 0.02 0.02) = 0.007% HG3 GLU- 19 - HD21 ASN 12 17.45 +/- 2.18 0.875% * 0.3930% (0.59 0.02 0.02) = 0.007% HG LEU 68 - HD21 ASN 12 20.36 +/- 2.95 0.728% * 0.3750% (0.57 0.02 0.02) = 0.005% HB2 LEU 68 - HD21 ASN 12 20.53 +/- 2.63 0.691% * 0.3930% (0.59 0.02 0.02) = 0.005% QG GLU- 101 - HD21 ASN 12 20.66 +/- 4.21 0.535% * 0.3956% (0.60 0.02 0.02) = 0.004% HB2 MET 26 - HD21 ASN 12 22.70 +/- 2.81 0.472% * 0.3750% (0.57 0.02 0.02) = 0.003% HG3 GLU- 3 - HD21 ASN 12 27.54 +/- 3.29 0.270% * 0.3556% (0.54 0.02 0.02) = 0.002% HG2 GLU- 3 - HD21 ASN 12 27.41 +/- 3.19 0.258% * 0.3556% (0.54 0.02 0.02) = 0.002% Distance limit 5.04 A violated in 0 structures by 0.07 A, kept. Peak 1702 (1.86, 7.96, 114.55 ppm): 13 chemical-shift based assignments, quality = 0.464, support = 4.18, residual support = 45.1: HB VAL 82 - HD21 ASN 12 4.96 +/- 1.62 35.650% * 77.7712% (0.52 4.64 51.21) = 83.756% kept QB GLU- 89 - HD21 ASN 12 5.29 +/- 1.58 31.707% * 10.8671% (0.17 2.02 20.40) = 10.409% kept HB VAL 39 - HD21 ASN 12 11.37 +/- 5.26 20.800% * 9.1486% (0.20 1.39 2.00) = 5.749% kept QB LYS+ 32 - HD21 ASN 12 13.61 +/- 3.44 2.926% * 0.3353% (0.52 0.02 0.02) = 0.030% QB GLU- 60 - HD21 ASN 12 12.99 +/- 2.72 2.082% * 0.3229% (0.50 0.02 0.02) = 0.020% HG3 PRO 17 - HD21 ASN 12 14.91 +/- 1.28 1.198% * 0.3467% (0.54 0.02 0.02) = 0.013% QB GLU- 98 - HD21 ASN 12 17.62 +/- 3.57 1.054% * 0.1882% (0.29 0.02 0.02) = 0.006% HB2 LYS+ 58 - HD21 ASN 12 19.93 +/- 2.01 0.512% * 0.3831% (0.59 0.02 0.02) = 0.006% HB2 LEU 50 - HD21 ASN 12 15.37 +/- 2.23 1.299% * 0.1193% (0.18 0.02 0.02) = 0.005% HG2 LYS+ 32 - HD21 ASN 12 16.78 +/- 3.28 1.079% * 0.0861% (0.13 0.02 0.02) = 0.003% HB2 LYS+ 69 - HD21 ASN 12 25.19 +/- 2.45 0.244% * 0.3095% (0.48 0.02 0.02) = 0.002% QB GLU- 101 - HD21 ASN 12 20.54 +/- 4.48 0.854% * 0.0677% (0.10 0.02 0.02) = 0.002% HB3 LYS+ 58 - HD21 ASN 12 19.01 +/- 2.21 0.595% * 0.0544% (0.08 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1703 (1.43, 7.96, 114.55 ppm): 9 chemical-shift based assignments, quality = 0.588, support = 3.86, residual support = 24.6: QB ALA 13 - HD21 ASN 12 4.90 +/- 1.19 57.175% * 56.9981% (0.60 4.23 30.28) = 80.151% kept QG2 THR 10 - HD21 ASN 12 8.18 +/- 1.23 20.072% * 34.7758% (0.60 2.58 1.95) = 17.167% kept HG13 ILE 9 - HD21 ASN 12 9.99 +/- 2.84 15.050% * 7.1670% (0.27 1.18 1.39) = 2.653% kept HG2 LYS+ 58 - HD21 ASN 12 18.03 +/- 1.97 1.446% * 0.2677% (0.59 0.02 0.02) = 0.010% HG2 ARG+ 78 - HD21 ASN 12 14.21 +/- 2.25 3.283% * 0.0921% (0.20 0.02 0.02) = 0.007% QB ALA 65 - HD21 ASN 12 20.51 +/- 2.77 1.144% * 0.1529% (0.34 0.02 0.02) = 0.004% HG3 LYS+ 66 - HD21 ASN 12 25.24 +/- 2.67 0.539% * 0.2493% (0.55 0.02 0.02) = 0.003% HG2 LYS+ 66 - HD21 ASN 12 25.97 +/- 2.90 0.513% * 0.2555% (0.57 0.02 0.02) = 0.003% HB2 ARG+ 74 - HD21 ASN 12 21.59 +/- 1.88 0.778% * 0.0417% (0.09 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.04 A, kept. Peak 1704 (0.84, 7.96, 114.55 ppm): 11 chemical-shift based assignments, quality = 0.576, support = 1.74, residual support = 2.06: QG2 VAL 84 - HD21 ASN 12 5.48 +/- 1.38 28.076% * 23.2960% (0.55 1.90 2.29) = 37.795% kept QG1 VAL 84 - HD21 ASN 12 6.69 +/- 1.14 15.297% * 31.7792% (0.59 2.41 2.29) = 28.091% kept QG2 VAL 39 - HD21 ASN 12 9.13 +/- 4.98 21.878% * 11.3090% (0.60 0.85 2.00) = 14.297% kept QG2 ILE 9 - HD21 ASN 12 8.76 +/- 2.69 11.222% * 15.4209% (0.60 1.16 1.39) = 10.000% kept QD1 ILE 9 - HD21 ASN 12 8.58 +/- 2.31 11.089% * 14.3554% (0.58 1.12 1.39) = 9.199% kept QD2 LEU 37 - HD21 ASN 12 11.86 +/- 2.82 3.221% * 2.5590% (0.41 0.28 0.02) = 0.476% kept QG2 ILE 79 - HD21 ASN 12 9.50 +/- 1.79 4.910% * 0.2383% (0.54 0.02 0.02) = 0.068% QD1 LEU 50 - HD21 ASN 12 13.61 +/- 1.75 1.626% * 0.5834% (0.22 0.12 0.02) = 0.055% QD1 LEU 68 - HD21 ASN 12 17.29 +/- 2.58 0.762% * 0.2031% (0.46 0.02 0.02) = 0.009% HG LEU 71 - HD21 ASN 12 20.57 +/- 2.73 0.453% * 0.2031% (0.46 0.02 0.02) = 0.005% QD1 LEU 7 - HD21 ASN 12 13.84 +/- 2.13 1.466% * 0.0526% (0.12 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 1705 (1.43, 7.34, 114.66 ppm): 9 chemical-shift based assignments, quality = 0.509, support = 3.18, residual support = 24.4: QB ALA 13 - HD22 ASN 12 5.01 +/- 1.15 56.619% * 54.9609% (0.52 3.46 30.28) = 79.289% kept QG2 THR 10 - HD22 ASN 12 8.45 +/- 1.33 18.718% * 37.1788% (0.52 2.34 1.95) = 17.732% kept HG13 ILE 9 - HD22 ASN 12 10.13 +/- 3.23 17.498% * 6.6106% (0.23 0.93 1.39) = 2.947% kept HG2 LYS+ 58 - HD22 ASN 12 18.41 +/- 1.57 1.278% * 0.3158% (0.51 0.02 0.02) = 0.010% HG2 ARG+ 78 - HD22 ASN 12 14.58 +/- 2.28 3.152% * 0.1087% (0.18 0.02 0.02) = 0.009% QB ALA 65 - HD22 ASN 12 20.77 +/- 2.22 0.957% * 0.1804% (0.29 0.02 0.02) = 0.004% HG3 LYS+ 66 - HD22 ASN 12 25.56 +/- 2.47 0.506% * 0.2942% (0.48 0.02 0.02) = 0.004% HG2 LYS+ 66 - HD22 ASN 12 26.31 +/- 2.66 0.475% * 0.3014% (0.49 0.02 0.02) = 0.004% HB2 ARG+ 74 - HD22 ASN 12 21.91 +/- 2.01 0.797% * 0.0492% (0.08 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.11 A, kept. Peak 1706 (1.85, 7.34, 114.66 ppm): 14 chemical-shift based assignments, quality = 0.502, support = 3.66, residual support = 49.5: HB VAL 82 - HD22 ASN 12 4.95 +/- 1.46 47.945% * 85.9325% (0.52 3.73 51.21) = 96.453% kept QG2 THR 10 - HD22 ASN 12 8.45 +/- 1.33 10.593% * 7.3525% (0.07 2.34 1.95) = 1.823% kept HB VAL 39 - HD22 ASN 12 11.35 +/- 4.70 16.569% * 4.1349% (0.07 1.33 2.00) = 1.604% kept QB LYS+ 32 - HD22 ASN 12 13.77 +/- 2.99 2.926% * 0.4608% (0.52 0.02 0.02) = 0.032% HG3 PRO 17 - HD22 ASN 12 15.20 +/- 1.91 2.101% * 0.4598% (0.52 0.02 0.02) = 0.023% QB GLU- 60 - HD22 ASN 12 13.32 +/- 2.12 2.864% * 0.2424% (0.27 0.02 0.02) = 0.016% HB2 LEU 50 - HD22 ASN 12 15.68 +/- 2.10 1.647% * 0.2795% (0.31 0.02 0.02) = 0.011% HG LEU 35 - HD22 ASN 12 13.73 +/- 4.13 5.376% * 0.0711% (0.08 0.02 0.02) = 0.009% HB2 LEU 35 - HD22 ASN 12 13.54 +/- 3.65 4.570% * 0.0711% (0.08 0.02 0.02) = 0.008% HG2 LYS+ 32 - HD22 ASN 12 16.96 +/- 2.89 1.353% * 0.2243% (0.25 0.02 0.02) = 0.007% HB2 LYS+ 58 - HD22 ASN 12 20.29 +/- 1.46 0.716% * 0.3690% (0.42 0.02 0.02) = 0.006% QB GLU- 98 - HD22 ASN 12 17.86 +/- 3.62 2.135% * 0.1026% (0.12 0.02 0.02) = 0.005% HB2 LYS+ 69 - HD22 ASN 12 25.48 +/- 2.49 0.369% * 0.2243% (0.25 0.02 0.02) = 0.002% HB3 LYS+ 58 - HD22 ASN 12 19.37 +/- 1.80 0.837% * 0.0752% (0.08 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.04 A, kept. Peak 1707 (2.18, 7.34, 114.66 ppm): 12 chemical-shift based assignments, quality = 0.487, support = 3.71, residual support = 20.0: QG GLU- 89 - HD22 ASN 12 4.51 +/- 1.33 57.708% * 87.7196% (0.49 3.78 20.40) = 97.848% kept HB2 GLU- 36 - HD22 ASN 12 11.89 +/- 2.82 12.707% * 8.1303% (0.36 0.48 0.02) = 1.997% kept HB ILE 48 - HD22 ASN 12 11.67 +/- 2.44 13.150% * 0.2197% (0.23 0.02 0.02) = 0.056% HG3 GLU- 36 - HD22 ASN 12 12.52 +/- 2.81 9.107% * 0.1839% (0.19 0.02 0.02) = 0.032% HG3 GLU- 19 - HD22 ASN 12 17.55 +/- 2.93 1.474% * 0.4857% (0.51 0.02 0.02) = 0.014% QG GLU- 98 - HD22 ASN 12 18.32 +/- 3.56 1.259% * 0.4803% (0.51 0.02 0.02) = 0.012% HG LEU 68 - HD22 ASN 12 20.60 +/- 3.15 1.166% * 0.4635% (0.49 0.02 0.02) = 0.010% QG GLU- 101 - HD22 ASN 12 20.72 +/- 4.41 0.992% * 0.4889% (0.52 0.02 0.02) = 0.009% HB2 LEU 68 - HD22 ASN 12 20.80 +/- 2.69 0.980% * 0.4857% (0.51 0.02 0.02) = 0.009% HB2 MET 26 - HD22 ASN 12 22.86 +/- 2.88 0.675% * 0.4635% (0.49 0.02 0.02) = 0.006% HG3 GLU- 3 - HD22 ASN 12 27.72 +/- 3.67 0.395% * 0.4395% (0.46 0.02 0.02) = 0.003% HG2 GLU- 3 - HD22 ASN 12 27.60 +/- 3.53 0.386% * 0.4395% (0.46 0.02 0.02) = 0.003% Distance limit 5.27 A violated in 1 structures by 0.12 A, kept. Peak 1708 (4.51, 7.96, 114.55 ppm): 11 chemical-shift based assignments, quality = 0.476, support = 3.58, residual support = 25.9: HB THR 11 - HD21 ASN 12 6.04 +/- 1.33 24.091% * 63.1914% (0.57 4.03 28.72) = 68.983% kept HA ALA 13 - HD21 ASN 12 6.10 +/- 1.30 24.376% * 17.1319% (0.17 3.71 30.28) = 18.923% kept HA ASP- 90 - HD21 ASN 12 7.10 +/- 1.78 19.112% * 10.5675% (0.43 0.88 0.34) = 9.152% kept HA THR 14 - HD21 ASN 12 8.30 +/- 1.14 7.958% * 7.3882% (0.54 0.50 13.27) = 2.664% kept HA PHE 91 - HD21 ASN 12 9.77 +/- 1.67 6.401% * 0.5852% (0.10 0.20 0.02) = 0.170% kept HA ASP- 93 - HD21 ASN 12 13.74 +/- 2.36 2.684% * 0.3310% (0.60 0.02 0.02) = 0.040% HA SER 45 - HD21 ASN 12 8.81 +/- 1.59 10.682% * 0.0657% (0.12 0.02 0.02) = 0.032% HA MET 96 - HD21 ASN 12 18.70 +/- 2.85 0.939% * 0.3288% (0.59 0.02 0.02) = 0.014% HA THR 62 - HD21 ASN 12 17.48 +/- 3.18 1.477% * 0.1878% (0.34 0.02 0.02) = 0.013% HA LYS+ 20 - HD21 ASN 12 15.25 +/- 2.74 1.752% * 0.0739% (0.13 0.02 0.02) = 0.006% HA PRO 23 - HD21 ASN 12 22.09 +/- 2.69 0.527% * 0.1487% (0.27 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1709 (4.30, 7.96, 114.55 ppm): 7 chemical-shift based assignments, quality = 0.577, support = 4.13, residual support = 51.2: HA VAL 82 - HD21 ASN 12 4.88 +/- 1.80 84.942% * 98.3588% (0.58 4.13 51.21) = 99.949% kept HA ASP- 55 - HD21 ASN 12 16.95 +/- 2.12 5.174% * 0.2994% (0.36 0.02 0.02) = 0.019% HA SER 95 - HD21 ASN 12 18.35 +/- 2.35 3.863% * 0.2795% (0.34 0.02 0.02) = 0.013% HB2 SER 27 - HD21 ASN 12 22.82 +/- 3.03 1.560% * 0.4123% (0.50 0.02 0.02) = 0.008% HA LYS+ 109 - HD21 ASN 12 36.60 +/-11.72 1.538% * 0.2795% (0.34 0.02 0.02) = 0.005% HA ASP- 75 - HD21 ASN 12 21.20 +/- 2.05 1.918% * 0.1853% (0.22 0.02 0.02) = 0.004% HA THR 111 - HD21 ASN 12 41.39 +/-13.04 1.005% * 0.1853% (0.22 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 3 structures by 0.49 A, kept. Peak 1710 (3.92, 7.96, 114.55 ppm): 6 chemical-shift based assignments, quality = 0.437, support = 1.14, residual support = 1.45: QA GLY 86 - HD21 ASN 12 6.28 +/- 2.11 34.575% * 59.8090% (0.58 1.07 2.05) = 60.078% kept QA GLY 87 - HD21 ASN 12 5.46 +/- 2.06 40.991% * 29.5607% (0.22 1.37 0.62) = 35.204% kept HA GLU- 36 - HD21 ASN 12 11.47 +/- 4.21 20.363% * 7.7717% (0.25 0.33 0.02) = 4.598% kept HD3 PRO 23 - HD21 ASN 12 18.68 +/- 2.85 1.792% * 1.1137% (0.58 0.02 0.02) = 0.058% HA2 GLY 76 - HD21 ASN 12 19.66 +/- 1.75 1.477% * 1.0916% (0.57 0.02 0.02) = 0.047% HB3 SER 27 - HD21 ASN 12 22.35 +/- 2.95 0.801% * 0.6533% (0.34 0.02 0.02) = 0.015% Distance limit 5.50 A violated in 1 structures by 0.18 A, kept. Peak 1711 (4.81, 8.42, 122.01 ppm): 2 chemical-shift based assignments, quality = 0.398, support = 4.15, residual support = 30.3: O HA ASN 12 - HN ALA 13 3.44 +/- 0.34 97.984% * 99.7823% (0.40 10.0 4.15 30.28) = 99.996% kept HA GLN 49 - HN ALA 13 13.21 +/- 1.74 2.016% * 0.2177% (0.87 1.0 0.02 0.02) = 0.004% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 1712 (4.50, 8.42, 122.01 ppm): 9 chemical-shift based assignments, quality = 0.585, support = 3.48, residual support = 14.0: O HA ALA 13 - HN ALA 13 2.71 +/- 0.22 49.003% * 66.3787% (0.55 10.0 3.58 13.94) = 85.747% kept HB THR 11 - HN ALA 13 4.16 +/- 1.01 22.773% * 12.4483% (0.66 1.0 3.09 5.57) = 7.473% kept HA THR 14 - HN ALA 13 4.52 +/- 0.46 11.975% * 18.2092% (0.97 1.0 3.11 29.20) = 5.748% kept HA ASP- 90 - HN ALA 13 8.27 +/- 2.75 14.983% * 2.6067% (0.93 1.0 0.46 0.02) = 1.030% kept HA ASP- 93 - HN ALA 13 14.57 +/- 2.61 0.429% * 0.0979% (0.81 1.0 0.02 0.02) = 0.001% HA MET 96 - HN ALA 13 19.64 +/- 3.56 0.167% * 0.1082% (0.89 1.0 0.02 0.02) = 0.000% HA THR 62 - HN ALA 13 19.61 +/- 2.54 0.171% * 0.1017% (0.84 1.0 0.02 0.02) = 0.000% HA ASP- 44 - HN ALA 13 14.48 +/- 1.78 0.399% * 0.0261% (0.22 1.0 0.02 0.02) = 0.000% HA PRO 23 - HN ALA 13 22.59 +/- 1.50 0.100% * 0.0232% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 1714 (0.87, 8.42, 122.01 ppm): 10 chemical-shift based assignments, quality = 0.349, support = 0.306, residual support = 0.02: QG2 VAL 39 - HN ALA 13 9.84 +/- 5.24 21.097% * 21.8342% (0.27 0.45 0.02) = 33.307% kept QD1 ILE 9 - HN ALA 13 7.91 +/- 1.60 19.192% * 20.5909% (0.40 0.29 0.02) = 28.575% kept QG1 VAL 84 - HN ALA 13 8.92 +/- 1.65 16.522% * 13.3842% (0.33 0.22 0.02) = 15.990% kept QG2 VAL 38 - HN ALA 13 11.52 +/- 3.66 6.845% * 17.8715% (0.30 0.33 0.02) = 8.846% kept QG2 ILE 9 - HN ALA 13 7.71 +/- 2.65 23.764% * 4.4633% (0.30 0.08 0.02) = 7.669% kept QD2 LEU 37 - HN ALA 13 12.79 +/- 2.09 5.161% * 10.4611% (0.74 0.08 0.02) = 3.904% kept QD1 LEU 50 - HN ALA 13 13.79 +/- 1.54 2.882% * 3.4326% (0.95 0.02 0.02) = 0.715% kept QD1 LEU 7 - HN ALA 13 13.65 +/- 1.20 2.844% * 3.4326% (0.95 0.02 0.02) = 0.706% kept QD1 LEU 68 - HN ALA 13 17.75 +/- 1.71 1.366% * 2.4055% (0.66 0.02 0.02) = 0.238% kept QG1 VAL 114 - HN ALA 13 40.64 +/-12.30 0.329% * 2.1240% (0.59 0.02 0.02) = 0.050% Distance limit 5.20 A violated in 2 structures by 0.45 A, kept. Not enough support, support cutoff is 0.39 Peak unassigned. Peak 1715 (0.69, 8.42, 122.01 ppm): 6 chemical-shift based assignments, quality = 0.91, support = 2.19, residual support = 2.17: QG1 VAL 82 - HN ALA 13 4.72 +/- 1.05 69.852% * 93.6303% (0.92 2.22 2.20) = 98.742% kept QD1 ILE 79 - HN ALA 13 11.04 +/- 2.29 17.047% * 4.5263% (0.51 0.19 0.02) = 1.165% kept QD1 LEU 57 - HN ALA 13 11.67 +/- 1.78 7.499% * 0.4693% (0.51 0.02 0.02) = 0.053% QG2 VAL 73 - HN ALA 13 16.54 +/- 3.12 2.841% * 0.5050% (0.55 0.02 0.02) = 0.022% QG2 VAL 4 - HN ALA 13 19.91 +/- 1.70 1.326% * 0.4693% (0.51 0.02 0.02) = 0.009% QG1 VAL 4 - HN ALA 13 19.97 +/- 1.41 1.436% * 0.3999% (0.43 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 0 structures by 0.09 A, kept. Peak 1716 (3.09, 7.32, 110.15 ppm): 4 chemical-shift based assignments, quality = 0.746, support = 3.88, residual support = 13.2: HB2 ASN 12 - HN THR 14 5.31 +/- 0.64 64.819% * 99.0469% (0.75 3.89 13.27) = 99.798% kept HB2 PHE 91 - HN THR 14 10.85 +/- 3.19 16.983% * 0.3947% (0.58 0.02 0.02) = 0.104% kept HD2 ARG+ 47 - HN THR 14 11.13 +/- 2.41 15.702% * 0.3701% (0.54 0.02 0.02) = 0.090% HE2 LYS+ 34 - HN THR 14 17.00 +/- 2.39 2.497% * 0.1883% (0.28 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 0 structures by 0.10 A, kept. Peak 1717 (2.81, 7.32, 110.15 ppm): 1 chemical-shift based assignment, quality = 0.862, support = 3.89, residual support = 13.3: HB3 ASN 12 - HN THR 14 4.82 +/- 0.70 100.000% *100.0000% (0.86 3.89 13.27) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Peak 1718 (3.88, 8.42, 122.01 ppm): 9 chemical-shift based assignments, quality = 0.824, support = 0.02, residual support = 0.02: HB3 SER 45 - HN ALA 13 11.93 +/- 1.31 21.248% * 13.3963% (0.97 0.02 0.02) = 25.720% kept HA VAL 39 - HN ALA 13 12.88 +/- 5.45 21.918% * 11.2145% (0.81 0.02 0.02) = 22.210% kept HB THR 41 - HN ALA 13 13.00 +/- 4.04 18.058% * 10.2606% (0.74 0.02 0.02) = 16.742% kept QB SER 95 - HN ALA 13 16.89 +/- 2.52 10.113% * 10.2606% (0.74 0.02 0.02) = 9.376% kept HA1 GLY 108 - HN ALA 13 34.48 +/-11.49 6.279% * 12.9571% (0.93 0.02 0.02) = 7.352% kept HA VAL 38 - HN ALA 13 14.95 +/- 3.23 8.971% * 7.0638% (0.51 0.02 0.02) = 5.726% kept HA LYS+ 33 - HN ALA 13 16.84 +/- 1.86 7.045% * 8.1434% (0.59 0.02 0.02) = 5.184% kept HA LEU 68 - HN ALA 13 20.79 +/- 1.71 4.024% * 13.3963% (0.97 0.02 0.02) = 4.871% kept HB3 SER 67 - HN ALA 13 24.59 +/- 1.68 2.345% * 13.3073% (0.96 0.02 0.02) = 2.820% kept Distance limit 5.50 A violated in 18 structures by 3.45 A, eliminated. Peak unassigned. Peak 1719 (3.86, 7.63, 118.84 ppm): 10 chemical-shift based assignments, quality = 0.298, support = 6.38, residual support = 155.7: HD2 PRO 17 - HN PHE 16 4.79 +/- 0.19 80.612% * 97.0681% (0.30 6.38 155.84) = 99.910% kept HA VAL 39 - HN PHE 16 15.69 +/- 6.03 5.065% * 0.4349% (0.43 0.02 0.02) = 0.028% QB SER 95 - HN PHE 16 18.02 +/- 4.31 3.332% * 0.4628% (0.45 0.02 0.02) = 0.020% HB THR 41 - HN PHE 16 16.98 +/- 3.73 2.671% * 0.4628% (0.45 0.02 0.02) = 0.016% HB3 SER 45 - HN PHE 16 17.13 +/- 2.11 2.147% * 0.2440% (0.24 0.02 0.02) = 0.007% HA1 GLY 108 - HN PHE 16 35.52 +/-11.49 1.315% * 0.3444% (0.34 0.02 0.02) = 0.006% HA LEU 68 - HN PHE 16 20.42 +/- 2.60 1.423% * 0.2440% (0.24 0.02 0.02) = 0.004% HA1 GLY 64 - HN PHE 16 24.85 +/- 3.88 1.832% * 0.1710% (0.17 0.02 0.02) = 0.004% HB3 SER 67 - HN PHE 16 24.70 +/- 2.67 0.746% * 0.3041% (0.30 0.02 0.02) = 0.003% QB SER 103 - HN PHE 16 24.73 +/- 4.74 0.858% * 0.2638% (0.26 0.02 0.02) = 0.003% Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 1720 (3.57, 7.63, 118.84 ppm): 3 chemical-shift based assignments, quality = 0.11, support = 6.38, residual support = 155.8: HD3 PRO 17 - HN PHE 16 4.85 +/- 0.14 97.999% * 98.2364% (0.11 6.38 155.84) = 99.984% kept HA2 GLY 25 - HN PHE 16 24.48 +/- 2.25 0.820% * 1.3793% (0.49 0.02 0.02) = 0.012% HA ALA 24 - HN PHE 16 21.59 +/- 1.70 1.181% * 0.3843% (0.14 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1721 (5.00, 8.44, 121.67 ppm): 2 chemical-shift based assignments, quality = 0.196, support = 3.15, residual support = 39.7: HA PHE 16 - HN ASP- 15 4.75 +/- 0.26 87.916% * 99.4078% (0.20 3.15 39.69) = 99.918% kept HA PHE 16 - HN ALA 13 9.50 +/- 0.74 12.084% * 0.5922% (0.18 0.02 0.02) = 0.082% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 1722 (2.84, 8.59, 124.22 ppm): 1 chemical-shift based assignment, quality = 0.411, support = 0.02, residual support = 0.02: HB3 ASN 12 - HN GLU- 19 13.66 +/- 2.01 100.000% *100.0000% (0.41 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 8.16 A, eliminated. Peak unassigned. Peak 1723 (1.34, 8.59, 124.22 ppm): 11 chemical-shift based assignments, quality = 0.803, support = 4.8, residual support = 70.5: HB2 LYS+ 20 - HN GLU- 19 5.99 +/- 0.58 26.940% * 34.7356% (0.84 4.78 88.57) = 44.658% kept HG2 LYS+ 20 - HN GLU- 19 6.72 +/- 0.65 19.926% * 36.4674% (0.73 5.77 88.57) = 34.676% kept QG2 THR 10 - HN GLU- 19 7.73 +/- 1.59 15.955% * 25.8439% (0.90 3.31 0.71) = 19.678% kept HB3 LYS+ 21 - HN GLU- 19 8.88 +/- 0.66 8.441% * 2.1032% (0.20 1.22 5.22) = 0.847% kept HB3 LEU 28 - HN GLU- 19 19.51 +/- 3.65 6.164% * 0.1454% (0.84 0.02 0.02) = 0.043% HB3 LEU 35 - HN GLU- 19 13.57 +/- 3.81 4.701% * 0.1737% (1.00 0.02 0.02) = 0.039% HB3 LEU 7 - HN GLU- 19 8.27 +/- 1.38 12.221% * 0.0484% (0.28 0.02 0.02) = 0.028% QG LYS+ 120 - HN GLU- 19 60.96 +/-18.34 1.148% * 0.1737% (1.00 0.02 0.02) = 0.010% HG3 LYS+ 58 - HN GLU- 19 16.35 +/- 2.26 1.420% * 0.1394% (0.80 0.02 0.02) = 0.009% HG3 ARG+ 47 - HN GLU- 19 16.34 +/- 2.94 1.720% * 0.0847% (0.49 0.02 0.02) = 0.007% QG LYS+ 109 - HN GLU- 19 34.74 +/-12.24 1.364% * 0.0847% (0.49 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 1724 (1.94, 8.59, 124.22 ppm): 7 chemical-shift based assignments, quality = 0.801, support = 7.15, residual support = 108.2: O HB3 GLU- 19 - HN GLU- 19 2.61 +/- 0.25 77.179% * 99.6727% (0.80 10.0 7.15 108.16) = 99.989% kept QB GLU- 94 - HN GLU- 19 19.16 +/- 8.45 17.807% * 0.0218% (0.18 1.0 0.02 0.02) = 0.005% HB2 LEU 71 - HN GLU- 19 17.58 +/- 3.18 2.689% * 0.1234% (0.99 1.0 0.02 0.02) = 0.004% HB2 MET 46 - HN GLU- 19 14.64 +/- 1.90 0.701% * 0.0705% (0.57 1.0 0.02 0.02) = 0.001% HB3 GLU- 36 - HN GLU- 19 16.03 +/- 2.41 0.762% * 0.0346% (0.28 1.0 0.02 0.02) = 0.000% HG3 PRO 23 - HN GLU- 19 15.72 +/- 1.22 0.535% * 0.0346% (0.28 1.0 0.02 0.02) = 0.000% HB3 GLN 56 - HN GLU- 19 18.29 +/- 2.26 0.328% * 0.0425% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 1725 (2.01, 8.59, 124.22 ppm): 14 chemical-shift based assignments, quality = 0.586, support = 6.52, residual support = 86.7: O HB2 GLU- 19 - HN GLU- 19 3.60 +/- 0.07 32.655% * 64.3423% (0.57 10.0 7.11 108.16) = 67.902% kept QB MET 18 - HN GLU- 19 3.14 +/- 0.59 45.459% * 19.5173% (0.61 1.0 5.66 46.17) = 28.673% kept HB ILE 9 - HN GLU- 19 6.93 +/- 1.79 7.183% * 11.3453% (0.84 1.0 2.39 0.02) = 2.634% kept HB ILE 79 - HN GLU- 19 8.39 +/- 2.08 5.899% * 4.0463% (0.76 1.0 0.93 0.02) = 0.771% kept HG3 GLU- 60 - HN GLU- 19 19.64 +/- 3.58 1.244% * 0.1126% (0.99 1.0 0.02 0.02) = 0.005% HB VAL 97 - HN GLU- 19 24.50 +/- 8.01 2.448% * 0.0510% (0.45 1.0 0.02 0.02) = 0.004% HB3 LYS+ 34 - HN GLU- 19 13.23 +/- 1.93 0.732% * 0.1075% (0.95 1.0 0.02 0.02) = 0.003% HG3 MET 46 - HN GLU- 19 14.30 +/- 1.73 0.599% * 0.1114% (0.98 1.0 0.02 0.02) = 0.002% QB LYS+ 99 - HN GLU- 19 22.14 +/- 7.19 0.645% * 0.0869% (0.76 1.0 0.02 0.02) = 0.002% QG MET 96 - HN GLU- 19 21.67 +/- 7.41 1.269% * 0.0427% (0.38 1.0 0.02 0.02) = 0.002% QG MET 102 - HN GLU- 19 25.79 +/- 7.98 0.475% * 0.0825% (0.73 1.0 0.02 0.02) = 0.001% HB3 MET 26 - HN GLU- 19 18.44 +/- 2.97 0.562% * 0.0510% (0.45 1.0 0.02 0.02) = 0.001% HG3 GLN 49 - HN GLU- 19 15.33 +/- 2.64 0.662% * 0.0253% (0.22 1.0 0.02 0.02) = 0.001% HB VAL 114 - HN GLU- 19 50.74 +/-17.18 0.168% * 0.0781% (0.69 1.0 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 1726 (1.67, 8.73, 125.08 ppm): 9 chemical-shift based assignments, quality = 0.571, support = 2.37, residual support = 14.8: HB2 LEU 7 - HN LYS+ 20 4.43 +/- 0.95 46.475% * 19.6254% (0.51 1.57 20.05) = 37.258% kept QG2 THR 10 - HN LYS+ 20 6.75 +/- 1.50 16.472% * 49.7226% (0.52 3.88 4.49) = 33.456% kept HG LEU 7 - HN LYS+ 20 5.75 +/- 1.23 24.521% * 29.0626% (0.70 1.68 20.05) = 29.111% kept QD LYS+ 99 - HN LYS+ 20 21.82 +/- 7.64 6.925% * 0.4267% (0.87 0.02 0.02) = 0.121% kept HB3 LYS+ 58 - HN LYS+ 20 14.36 +/- 1.63 1.482% * 0.4721% (0.96 0.02 0.02) = 0.029% QB LYS+ 118 - HN LYS+ 20 54.43 +/-17.26 0.929% * 0.3810% (0.78 0.02 0.02) = 0.014% QD LYS+ 92 - HN LYS+ 20 19.37 +/- 4.63 2.654% * 0.0833% (0.17 0.02 0.02) = 0.009% QD LYS+ 119 - HN LYS+ 20 59.03 +/-17.81 0.249% * 0.1323% (0.27 0.02 0.02) = 0.001% QD LYS+ 120 - HN LYS+ 20 62.01 +/-18.05 0.294% * 0.0942% (0.19 0.02 0.02) = 0.001% Distance limit 4.84 A violated in 0 structures by 0.08 A, kept. Peak 1727 (2.58, 8.73, 125.08 ppm): 7 chemical-shift based assignments, quality = 0.919, support = 4.86, residual support = 11.0: QG MET 18 - HN LYS+ 20 6.03 +/- 0.48 32.346% * 91.2939% (0.97 5.12 11.71) = 93.057% kept HB3 ASP- 6 - HN LYS+ 20 6.08 +/- 1.62 35.606% * 4.8465% (0.15 1.76 1.09) = 5.438% kept HB3 TYR 5 - HN LYS+ 20 7.93 +/- 0.96 13.881% * 3.2222% (0.74 0.24 0.02) = 1.409% kept HB3 HIS 80 - HN LYS+ 20 11.21 +/- 1.98 7.483% * 0.1881% (0.51 0.02 0.02) = 0.044% HB3 ASP- 93 - HN LYS+ 20 20.95 +/- 6.17 3.517% * 0.2169% (0.59 0.02 0.02) = 0.024% HB3 ASP- 75 - HN LYS+ 20 10.61 +/- 1.54 6.129% * 0.1220% (0.33 0.02 0.02) = 0.024% HB3 ASP- 44 - HN LYS+ 20 19.44 +/- 1.43 1.039% * 0.1104% (0.30 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.04 A, kept. Peak 1728 (2.88, 8.73, 125.08 ppm): 4 chemical-shift based assignments, quality = 0.691, support = 0.02, residual support = 0.02: HB2 ASP- 83 - HN LYS+ 20 17.45 +/- 2.36 23.064% * 35.6518% (0.81 0.02 0.02) = 36.743% kept HB3 TYR 100 - HN LYS+ 20 25.05 +/- 8.20 17.726% * 41.8377% (0.95 0.02 0.02) = 33.139% kept HE3 LYS+ 33 - HN LYS+ 20 14.68 +/- 3.63 35.805% * 11.8674% (0.27 0.02 0.02) = 18.987% kept HB2 ASP- 54 - HN LYS+ 20 17.01 +/- 1.70 23.405% * 10.6431% (0.24 0.02 0.02) = 11.131% kept Distance limit 5.50 A violated in 19 structures by 6.48 A, eliminated. Peak unassigned. Peak 1729 (2.79, 8.73, 125.08 ppm): 4 chemical-shift based assignments, quality = 0.703, support = 1.1, residual support = 1.09: HB2 ASP- 6 - HN LYS+ 20 7.09 +/- 1.54 60.048% * 97.5714% (0.70 1.10 1.09) = 99.480% kept QB ASN 88 - HN LYS+ 20 15.25 +/- 3.01 12.278% * 1.6726% (0.67 0.02 0.02) = 0.349% kept HG2 GLU- 36 - HN LYS+ 20 12.96 +/- 1.93 17.662% * 0.3295% (0.13 0.02 0.02) = 0.099% HB3 ASN 12 - HN LYS+ 20 14.47 +/- 2.38 10.012% * 0.4264% (0.17 0.02 0.02) = 0.072% Distance limit 5.50 A violated in 11 structures by 1.62 A, kept. Peak 1730 (0.87, 7.55, 120.06 ppm): 10 chemical-shift based assignments, quality = 0.698, support = 3.71, residual support = 24.5: QD1 LEU 7 - HN LYS+ 21 5.65 +/- 1.35 23.389% * 56.2282% (0.74 4.46 33.52) = 72.826% kept QD1 LEU 50 - HN LYS+ 21 7.91 +/- 1.48 11.540% * 26.6900% (0.74 2.12 0.40) = 17.056% kept QD1 ILE 9 - HN LYS+ 21 7.43 +/- 1.67 14.261% * 6.1068% (0.31 1.15 0.02) = 4.823% kept QD1 LEU 68 - HN LYS+ 21 8.75 +/- 1.55 7.232% * 6.7709% (0.52 0.77 0.02) = 2.712% kept QG2 ILE 9 - HN LYS+ 21 7.86 +/- 1.85 11.939% * 3.6128% (0.23 0.91 0.02) = 2.389% kept QD2 LEU 37 - HN LYS+ 21 10.21 +/- 3.11 8.422% * 0.1966% (0.58 0.02 0.02) = 0.092% QG2 VAL 38 - HN LYS+ 21 8.54 +/- 4.72 19.140% * 0.0794% (0.23 0.02 0.02) = 0.084% QG2 VAL 39 - HN LYS+ 21 12.04 +/- 2.79 2.515% * 0.0715% (0.21 0.02 0.02) = 0.010% QG1 VAL 84 - HN LYS+ 21 15.95 +/- 2.80 1.137% * 0.0878% (0.26 0.02 0.02) = 0.006% QG1 VAL 114 - HN LYS+ 21 43.23 +/-14.88 0.425% * 0.1561% (0.46 0.02 0.02) = 0.004% Distance limit 5.35 A violated in 0 structures by 0.10 A, kept. Peak 1731 (0.64, 7.55, 120.06 ppm): 3 chemical-shift based assignments, quality = 0.499, support = 2.73, residual support = 4.48: QD1 LEU 31 - HN LYS+ 21 6.58 +/- 1.65 57.029% * 46.3311% (0.49 3.12 5.85) = 68.819% kept QD1 ILE 48 - HN LYS+ 21 10.17 +/- 2.65 24.287% * 34.6987% (0.60 1.89 1.63) = 21.949% kept QB ALA 24 - HN LYS+ 21 9.27 +/- 0.71 18.684% * 18.9702% (0.34 1.84 1.05) = 9.232% kept Distance limit 5.50 A violated in 0 structures by 0.45 A, kept. Peak 1732 (1.84, 9.35, 118.89 ppm): 11 chemical-shift based assignments, quality = 0.861, support = 1.76, residual support = 7.38: HG2 LYS+ 32 - HN ASN 29 4.69 +/- 1.11 39.452% * 46.7720% (0.99 1.85 8.12) = 68.519% kept QB LYS+ 32 - HN ASN 29 5.63 +/- 0.79 21.962% * 27.3080% (0.56 1.89 8.12) = 22.270% kept HG LEU 35 - HN ASN 29 9.14 +/- 2.12 12.454% * 16.1578% (0.68 0.92 0.02) = 7.472% kept HB2 LEU 35 - HN ASN 29 9.14 +/- 1.41 5.277% * 6.3265% (0.68 0.36 0.02) = 1.240% kept HB3 LYS+ 58 - HN ASN 29 10.72 +/- 2.34 4.763% * 1.9236% (0.22 0.35 0.02) = 0.340% kept HB2 LEU 50 - HN ASN 29 9.78 +/- 1.18 4.428% * 0.5100% (0.99 0.02 0.02) = 0.084% HG3 PRO 17 - HN ASN 29 22.36 +/- 4.42 3.386% * 0.2689% (0.52 0.02 0.02) = 0.034% HB2 LYS+ 58 - HN ASN 29 11.66 +/- 2.59 4.846% * 0.1138% (0.22 0.02 0.02) = 0.020% HB3 MET 46 - HN ASN 29 15.19 +/- 1.29 1.065% * 0.2488% (0.48 0.02 0.02) = 0.010% QG2 THR 10 - HN ASN 29 13.32 +/- 1.92 1.869% * 0.0811% (0.16 0.02 0.02) = 0.006% HB VAL 82 - HN ASN 29 19.23 +/- 0.91 0.497% * 0.2894% (0.56 0.02 0.02) = 0.005% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 1733 (2.94, 8.31, 122.50 ppm): 11 chemical-shift based assignments, quality = 0.398, support = 1.68, residual support = 1.83: HG2 MET 26 - HN LEU 28 6.08 +/- 1.16 21.376% * 61.8077% (0.52 1.90 1.12) = 63.174% kept HB2 ASP- 30 - HN LEU 28 5.36 +/- 0.50 26.755% * 18.4806% (0.19 1.56 2.36) = 23.643% kept HB2 ASP- 63 - HN LEU 28 6.40 +/- 1.03 18.839% * 11.3812% (0.19 0.96 5.49) = 10.252% kept HB2 ASP- 70 - HN LEU 28 7.15 +/- 1.25 13.749% * 3.3230% (0.19 0.28 0.02) = 2.185% kept HE3 LYS+ 58 - HN LEU 28 11.59 +/- 3.25 8.879% * 0.8491% (0.67 0.02 0.02) = 0.360% kept HE2 LYS+ 33 - HN LEU 28 10.45 +/- 1.32 3.888% * 0.8491% (0.67 0.02 0.02) = 0.158% kept HD3 LYS+ 33 - HN LEU 28 11.41 +/- 1.36 3.041% * 0.8491% (0.67 0.02 0.02) = 0.123% kept HB2 PHE 51 - HN LEU 28 14.22 +/- 1.59 1.592% * 0.8050% (0.64 0.02 0.02) = 0.061% HB2 ASP- 55 - HN LEU 28 19.27 +/- 1.66 0.581% * 0.5505% (0.44 0.02 0.02) = 0.015% HB3 PHE 16 - HN LEU 28 25.05 +/- 3.89 0.947% * 0.3194% (0.25 0.02 0.02) = 0.014% HB3 TYR 107 - HN LEU 28 35.95 +/-12.37 0.354% * 0.7855% (0.62 0.02 0.02) = 0.013% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1734 (0.85, 8.96, 121.13 ppm): 11 chemical-shift based assignments, quality = 0.658, support = 3.58, residual support = 3.26: QD1 LEU 68 - HN SER 27 3.92 +/- 1.43 53.214% * 72.1948% (0.67 3.73 3.44) = 94.853% kept HG LEU 71 - HN SER 27 6.75 +/- 0.82 13.101% * 8.6856% (0.31 0.98 0.02) = 2.809% kept QD1 LEU 50 - HN SER 27 7.36 +/- 1.12 12.395% * 4.6267% (0.47 0.34 0.02) = 1.416% kept QG2 VAL 39 - HN SER 27 14.44 +/- 2.68 2.635% * 12.3486% (0.60 0.72 0.02) = 0.803% kept QD1 LEU 7 - HN SER 27 8.71 +/- 1.57 7.169% * 0.1770% (0.31 0.02 0.02) = 0.031% QG2 ILE 79 - HN SER 27 10.46 +/- 1.78 4.821% * 0.2394% (0.42 0.02 0.02) = 0.028% QD2 LEU 37 - HN SER 27 12.45 +/- 2.11 2.552% * 0.3734% (0.65 0.02 0.02) = 0.024% QG2 ILE 9 - HN SER 27 14.60 +/- 1.69 1.460% * 0.3540% (0.62 0.02 0.02) = 0.013% QD1 ILE 9 - HN SER 27 14.33 +/- 1.82 1.252% * 0.3809% (0.66 0.02 0.02) = 0.012% QG1 VAL 84 - HN SER 27 17.88 +/- 1.21 0.626% * 0.3644% (0.63 0.02 0.02) = 0.006% QG2 VAL 84 - HN SER 27 16.83 +/- 1.33 0.775% * 0.2553% (0.44 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1735 (0.63, 8.96, 121.13 ppm): 3 chemical-shift based assignments, quality = 0.657, support = 2.18, residual support = 1.94: QB ALA 24 - HN SER 27 6.87 +/- 0.53 52.349% * 93.4244% (0.68 2.25 2.03) = 95.444% kept QD1 LEU 35 - HN SER 27 8.30 +/- 1.56 36.125% * 6.4098% (0.17 0.61 0.02) = 4.519% kept QD1 ILE 48 - HN SER 27 11.55 +/- 1.09 11.526% * 0.1658% (0.14 0.02 0.02) = 0.037% Distance limit 5.50 A violated in 1 structures by 0.81 A, kept. Peak 1736 (1.12, 7.42, 122.90 ppm): 9 chemical-shift based assignments, quality = 0.494, support = 3.33, residual support = 35.5: HB3 LEU 68 - HN MET 26 5.43 +/- 0.94 45.087% * 78.2508% (0.49 3.68 39.84) = 89.114% kept QG2 THR 2 - HN MET 26 6.83 +/- 1.43 29.072% * 11.7599% (0.59 0.46 0.02) = 8.635% kept HG3 LYS+ 32 - HN MET 26 10.58 +/- 1.31 11.025% * 7.5396% (0.25 0.69 0.47) = 2.100% kept HB3 LYS+ 20 - HN MET 26 13.50 +/- 1.30 3.302% * 0.5656% (0.65 0.02 0.02) = 0.047% HG3 LYS+ 20 - HN MET 26 13.82 +/- 1.81 3.178% * 0.4256% (0.49 0.02 0.02) = 0.034% HG3 ARG+ 78 - HN MET 26 15.97 +/- 2.02 2.637% * 0.4256% (0.49 0.02 0.02) = 0.028% QG2 THR 10 - HN MET 26 13.59 +/- 1.48 3.340% * 0.1879% (0.22 0.02 0.02) = 0.016% QG2 THR 14 - HN MET 26 19.32 +/- 1.90 1.151% * 0.4895% (0.57 0.02 0.02) = 0.014% QG2 THR 11 - HN MET 26 18.52 +/- 1.43 1.209% * 0.3555% (0.41 0.02 0.02) = 0.011% Distance limit 5.50 A violated in 0 structures by 0.06 A, kept. Peak 1737 (1.54, 8.13, 131.91 ppm): 9 chemical-shift based assignments, quality = 0.666, support = 2.81, residual support = 20.0: HB3 LYS+ 69 - HN GLY 25 4.48 +/- 1.06 47.651% * 58.3690% (0.77 2.77 20.30) = 75.826% kept QD LYS+ 69 - HN GLY 25 5.22 +/- 0.78 30.904% * 26.7962% (0.32 3.11 20.30) = 22.576% kept HB3 LYS+ 58 - HN GLY 25 9.34 +/- 2.57 6.293% * 6.8706% (0.50 0.51 0.02) = 1.179% kept HD3 LYS+ 20 - HN GLY 25 13.83 +/- 1.38 1.580% * 5.5778% (0.85 0.24 0.02) = 0.240% kept QD LYS+ 21 - HN GLY 25 10.50 +/- 1.21 3.945% * 0.9301% (0.45 0.08 0.02) = 0.100% kept HG LEU 61 - HN GLY 25 14.45 +/- 2.50 2.402% * 0.4659% (0.85 0.02 0.02) = 0.031% QG2 THR 10 - HN GLY 25 12.80 +/- 1.35 2.316% * 0.4462% (0.82 0.02 0.02) = 0.028% QD LYS+ 32 - HN GLY 25 11.09 +/- 1.47 4.769% * 0.1403% (0.26 0.02 0.02) = 0.018% QD LYS+ 118 - HN GLY 25 57.51 +/-17.82 0.140% * 0.4041% (0.74 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1738 (1.12, 8.13, 131.91 ppm): 9 chemical-shift based assignments, quality = 0.691, support = 6.78, residual support = 22.1: HB3 LEU 68 - HN GLY 25 3.80 +/- 1.32 55.491% * 72.0586% (0.67 7.58 25.81) = 85.413% kept QG2 THR 2 - HN GLY 25 6.18 +/- 1.75 28.183% * 23.9783% (0.80 2.11 0.40) = 14.435% kept HB3 LYS+ 20 - HN GLY 25 12.91 +/- 1.25 1.729% * 3.0237% (0.89 0.24 0.02) = 0.112% kept HG3 LYS+ 32 - HN GLY 25 11.03 +/- 1.53 7.809% * 0.0982% (0.35 0.02 0.02) = 0.016% HG3 ARG+ 78 - HN GLY 25 14.55 +/- 2.19 2.012% * 0.1900% (0.67 0.02 0.02) = 0.008% HG3 LYS+ 20 - HN GLY 25 13.30 +/- 1.59 1.752% * 0.1900% (0.67 0.02 0.02) = 0.007% QG2 THR 10 - HN GLY 25 12.80 +/- 1.35 1.767% * 0.0839% (0.30 0.02 0.02) = 0.003% QG2 THR 14 - HN GLY 25 18.61 +/- 1.70 0.622% * 0.2186% (0.77 0.02 0.02) = 0.003% QG2 THR 11 - HN GLY 25 17.78 +/- 1.34 0.635% * 0.1587% (0.56 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1739 (1.34, 8.13, 131.91 ppm): 11 chemical-shift based assignments, quality = 0.898, support = 0.336, residual support = 0.02: HB3 LEU 28 - HN GLY 25 8.41 +/- 1.26 19.882% * 52.0965% (0.92 0.39 0.02) = 76.021% kept HB2 LYS+ 20 - HN GLY 25 12.48 +/- 1.48 7.103% * 32.2055% (0.92 0.24 0.02) = 16.790% kept HG3 LYS+ 58 - HN GLY 25 9.36 +/- 2.46 17.486% * 1.3122% (0.45 0.02 0.02) = 1.684% kept HB3 LEU 7 - HN GLY 25 10.37 +/- 1.33 11.429% * 1.5263% (0.52 0.02 0.02) = 1.280% kept HB3 LEU 35 - HN GLY 25 12.52 +/- 1.47 7.612% * 2.2518% (0.77 0.02 0.02) = 1.258% kept QG2 THR 10 - HN GLY 25 12.80 +/- 1.35 6.123% * 2.4582% (0.84 0.02 0.02) = 1.105% kept HG LEU 28 - HN GLY 25 8.34 +/- 1.15 20.381% * 0.4721% (0.16 0.02 0.02) = 0.706% kept HG2 LYS+ 20 - HN GLY 25 13.40 +/- 1.22 5.551% * 1.1083% (0.38 0.02 0.02) = 0.452% kept QG LYS+ 109 - HN GLY 25 36.05 +/-13.87 2.195% * 2.1587% (0.74 0.02 0.02) = 0.348% kept HG3 ARG+ 47 - HN GLY 25 19.33 +/- 1.48 1.931% * 2.1587% (0.74 0.02 0.02) = 0.306% kept QG LYS+ 120 - HN GLY 25 62.72 +/-18.14 0.307% * 2.2518% (0.77 0.02 0.02) = 0.051% Distance limit 5.50 A violated in 4 structures by 1.14 A, kept. Not enough support, support cutoff is 0.39 Peak unassigned. Peak 1740 (0.86, 8.13, 131.91 ppm): 12 chemical-shift based assignments, quality = 0.875, support = 7.85, residual support = 25.7: QD1 LEU 68 - HN GLY 25 2.22 +/- 1.05 67.519% * 97.2202% (0.88 7.87 25.81) = 99.734% kept QD1 LEU 50 - HN GLY 25 6.09 +/- 1.21 10.461% * 1.3566% (0.88 0.11 0.02) = 0.216% kept QD1 LEU 7 - HN GLY 25 6.83 +/- 1.09 10.698% * 0.1997% (0.71 0.02 0.02) = 0.032% QD2 LEU 37 - HN GLY 25 14.32 +/- 1.74 1.050% * 0.2561% (0.91 0.02 0.02) = 0.004% HG LEU 71 - HN GLY 25 7.25 +/- 1.01 4.905% * 0.0517% (0.18 0.02 0.02) = 0.004% QG2 ILE 9 - HN GLY 25 13.70 +/- 1.86 1.197% * 0.1585% (0.56 0.02 0.02) = 0.003% QG2 ILE 79 - HN GLY 25 10.09 +/- 1.75 2.346% * 0.0807% (0.29 0.02 0.02) = 0.003% QD1 ILE 9 - HN GLY 25 13.65 +/- 1.88 0.690% * 0.1898% (0.67 0.02 0.02) = 0.002% QG2 VAL 39 - HN GLY 25 16.03 +/- 2.04 0.519% * 0.1479% (0.52 0.02 0.02) = 0.001% QG1 VAL 84 - HN GLY 25 19.10 +/- 1.43 0.249% * 0.1691% (0.60 0.02 0.02) = 0.001% QG2 VAL 84 - HN GLY 25 17.85 +/- 1.32 0.302% * 0.0891% (0.32 0.02 0.02) = 0.000% QG1 VAL 114 - HN GLY 25 44.36 +/-14.80 0.066% * 0.0807% (0.29 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1741 (0.87, 8.00, 125.97 ppm): 10 chemical-shift based assignments, quality = 0.399, support = 3.75, residual support = 39.2: QD1 LEU 68 - HN ALA 24 3.61 +/- 0.95 63.444% * 85.3854% (0.39 3.85 40.27) = 97.227% kept QD1 LEU 50 - HN ALA 24 7.37 +/- 0.69 11.849% * 12.0339% (0.56 0.38 0.02) = 2.559% kept QD1 LEU 7 - HN ALA 24 6.97 +/- 1.45 14.616% * 0.6326% (0.56 0.02 0.02) = 0.166% kept QD2 LEU 37 - HN ALA 24 14.34 +/- 2.09 1.734% * 0.4932% (0.44 0.02 0.02) = 0.015% QD1 ILE 9 - HN ALA 24 13.61 +/- 1.64 1.857% * 0.2653% (0.24 0.02 0.02) = 0.009% QG2 VAL 38 - HN ALA 24 13.12 +/- 1.74 2.460% * 0.1992% (0.18 0.02 0.02) = 0.009% QG2 ILE 9 - HN ALA 24 13.75 +/- 1.44 2.154% * 0.1992% (0.18 0.02 0.02) = 0.008% QG2 VAL 39 - HN ALA 24 16.48 +/- 1.65 1.153% * 0.1794% (0.16 0.02 0.02) = 0.004% QG1 VAL 84 - HN ALA 24 20.14 +/- 1.67 0.503% * 0.2202% (0.20 0.02 0.02) = 0.002% QG1 VAL 114 - HN ALA 24 44.73 +/-15.16 0.230% * 0.3915% (0.35 0.02 0.02) = 0.002% Distance limit 5.25 A violated in 0 structures by 0.02 A, kept. Peak 1742 (1.55, 8.00, 125.97 ppm): 9 chemical-shift based assignments, quality = 0.503, support = 1.73, residual support = 21.0: HB3 LYS+ 69 - HN ALA 24 6.38 +/- 1.07 33.760% * 54.7640% (0.57 1.63 21.05) = 65.670% kept QD LYS+ 69 - HN ALA 24 7.47 +/- 0.98 22.521% * 42.3365% (0.37 1.95 21.05) = 33.867% kept HD3 LYS+ 20 - HN ALA 24 12.82 +/- 1.41 4.439% * 0.6657% (0.57 0.02 0.02) = 0.105% kept QD LYS+ 21 - HN ALA 24 8.59 +/- 1.38 18.203% * 0.1495% (0.13 0.02 1.05) = 0.097% QG2 THR 10 - HN ALA 24 13.42 +/- 1.11 3.724% * 0.5822% (0.50 0.02 0.02) = 0.077% HB3 LYS+ 58 - HN ALA 24 12.10 +/- 1.83 5.419% * 0.3917% (0.34 0.02 0.02) = 0.075% HG LEU 61 - HN ALA 24 16.59 +/- 2.53 2.397% * 0.6657% (0.57 0.02 0.02) = 0.057% HG3 LYS+ 34 - HN ALA 24 10.83 +/- 1.71 7.940% * 0.1176% (0.10 0.02 0.02) = 0.033% QD LYS+ 118 - HN ALA 24 57.81 +/-18.46 1.597% * 0.3269% (0.28 0.02 0.02) = 0.019% Distance limit 5.50 A violated in 0 structures by 0.44 A, kept. Peak 1743 (2.21, 8.00, 125.97 ppm): 14 chemical-shift based assignments, quality = 0.317, support = 3.72, residual support = 29.9: HG LEU 68 - HN ALA 24 5.07 +/- 1.21 18.814% * 20.0550% (0.26 5.02 40.27) = 24.811% kept HG2 PRO 23 - HN ALA 24 5.51 +/- 0.30 11.215% * 29.2215% (0.50 3.78 22.91) = 21.549% kept HG3 GLU- 3 - HN ALA 24 5.09 +/- 1.39 17.283% * 14.0484% (0.30 3.00 22.40) = 15.966% kept HG2 GLU- 3 - HN ALA 24 4.89 +/- 0.99 15.345% * 14.2856% (0.30 3.05 22.40) = 14.415% kept HB2 MET 26 - HN ALA 24 4.49 +/- 1.15 21.095% * 8.9094% (0.26 2.23 30.96) = 12.359% kept HB2 LEU 68 - HN ALA 24 5.78 +/- 1.09 12.839% * 12.8929% (0.20 4.24 40.27) = 10.885% kept HG3 GLU- 36 - HN ALA 24 16.74 +/- 0.74 0.404% * 0.1746% (0.56 0.02 0.02) = 0.005% HG3 GLU- 19 - HN ALA 24 14.92 +/- 1.56 0.704% * 0.0608% (0.20 0.02 0.02) = 0.003% HG2 GLN 49 - HN ALA 24 17.34 +/- 1.24 0.348% * 0.1152% (0.37 0.02 0.02) = 0.003% QG GLU- 101 - HN ALA 24 27.26 +/- 8.91 0.752% * 0.0444% (0.14 0.02 0.02) = 0.002% QG GLU- 94 - HN ALA 24 25.69 +/- 7.42 0.425% * 0.0495% (0.16 0.02 0.02) = 0.001% QG GLU- 89 - HN ALA 24 22.03 +/- 1.70 0.169% * 0.0799% (0.26 0.02 0.02) = 0.001% QG GLU- 98 - HN ALA 24 26.50 +/- 7.68 0.313% * 0.0353% (0.11 0.02 0.02) = 0.001% HG2 MET 46 - HN ALA 24 19.01 +/- 2.06 0.295% * 0.0275% (0.09 0.02 0.02) = 0.001% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 1744 (4.09, 8.00, 125.97 ppm): 6 chemical-shift based assignments, quality = 0.531, support = 3.24, residual support = 21.6: HA1 GLY 25 - HN ALA 24 5.26 +/- 0.36 89.475% * 98.1669% (0.53 3.24 21.56) = 99.976% kept HA LYS+ 34 - HN ALA 24 12.84 +/- 1.04 6.894% * 0.0888% (0.08 0.02 0.02) = 0.007% HA THR 106 - HN ALA 24 36.09 +/-12.82 0.957% * 0.5480% (0.48 0.02 0.02) = 0.006% HB2 SER 45 - HN ALA 24 24.72 +/- 1.53 0.934% * 0.4244% (0.37 0.02 0.02) = 0.005% HA LYS+ 120 - HN ALA 24 69.13 +/-20.85 0.581% * 0.5480% (0.48 0.02 0.02) = 0.004% HB THR 106 - HN ALA 24 35.97 +/-12.75 1.158% * 0.2238% (0.20 0.02 0.02) = 0.003% Distance limit 5.38 A violated in 0 structures by 0.08 A, kept. Peak 1745 (4.71, 8.54, 121.66 ppm): 3 chemical-shift based assignments, quality = 0.507, support = 0.02, residual support = 0.02: HA ASP- 52 - HN TYR 22 11.38 +/- 0.65 68.371% * 47.2731% (0.56 0.02 0.02) = 79.164% kept HA ASP- 63 - HN TYR 22 17.68 +/- 1.00 18.736% * 29.2518% (0.34 0.02 0.02) = 13.424% kept HA ASN 88 - HN TYR 22 22.07 +/- 2.83 12.893% * 23.4751% (0.28 0.02 0.02) = 7.413% kept Distance limit 5.50 A violated in 20 structures by 5.67 A, eliminated. Peak unassigned. Peak 1746 (4.52, 8.54, 121.66 ppm): 12 chemical-shift based assignments, quality = 0.52, support = 4.52, residual support = 89.6: HA PRO 23 - HN TYR 22 4.95 +/- 0.15 54.959% * 49.8364% (0.56 4.21 112.39) = 64.764% kept HA LYS+ 20 - HN TYR 22 6.09 +/- 0.32 30.374% * 49.0146% (0.45 5.07 47.76) = 35.203% kept HB THR 11 - HN TYR 22 16.90 +/- 0.91 1.432% * 0.1844% (0.43 0.02 0.02) = 0.006% HA TYR 100 - HN TYR 22 26.81 +/- 8.73 3.070% * 0.0745% (0.18 0.02 0.02) = 0.005% HA ASP- 93 - HN TYR 22 23.80 +/- 5.59 1.126% * 0.1463% (0.34 0.02 0.02) = 0.004% HA SER 45 - HN TYR 22 20.55 +/- 1.69 0.852% * 0.1844% (0.43 0.02 0.02) = 0.004% HA PHE 91 - HN TYR 22 22.90 +/- 3.71 0.837% * 0.1752% (0.41 0.02 0.02) = 0.003% HA THR 41 - HN TYR 22 18.42 +/- 1.38 1.140% * 0.1174% (0.28 0.02 0.02) = 0.003% HB THR 10 - HN TYR 22 13.08 +/- 1.51 3.506% * 0.0327% (0.08 0.02 0.11) = 0.003% HA MET 96 - HN TYR 22 26.91 +/- 6.98 0.906% * 0.1174% (0.28 0.02 0.02) = 0.003% HA THR 14 - HN TYR 22 19.40 +/- 1.23 0.966% * 0.0745% (0.18 0.02 0.02) = 0.002% HA ASP- 90 - HN TYR 22 21.65 +/- 2.91 0.831% * 0.0423% (0.10 0.02 0.02) = 0.001% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 1747 (4.36, 8.54, 121.66 ppm): 9 chemical-shift based assignments, quality = 0.509, support = 3.24, residual support = 6.34: HA VAL 4 - HN TYR 22 4.65 +/- 0.54 70.705% * 94.6446% (0.51 3.26 6.38) = 99.460% kept HB2 SER 67 - HN TYR 22 9.85 +/- 1.32 9.556% * 2.9270% (0.55 0.09 0.02) = 0.416% kept HA LYS+ 69 - HN TYR 22 10.77 +/- 1.26 6.475% * 0.7563% (0.14 0.09 0.02) = 0.073% HA LYS+ 58 - HN TYR 22 15.02 +/- 1.19 2.448% * 0.3670% (0.32 0.02 0.02) = 0.013% HA ASN 29 - HN TYR 22 13.38 +/- 1.44 3.492% * 0.2433% (0.21 0.02 0.02) = 0.013% HA ALA 65 - HN TYR 22 17.16 +/- 0.95 1.574% * 0.4953% (0.43 0.02 0.02) = 0.012% HA LYS+ 66 - HN TYR 22 14.53 +/- 1.06 2.721% * 0.2000% (0.18 0.02 0.02) = 0.008% HA ASP- 70 - HN TYR 22 14.31 +/- 0.93 2.630% * 0.1000% (0.09 0.02 0.02) = 0.004% HA ARG+ 110 - HN TYR 22 42.10 +/-15.28 0.399% * 0.2665% (0.23 0.02 0.02) = 0.002% Distance limit 5.17 A violated in 0 structures by 0.07 A, kept. Peak 1748 (4.04, 8.54, 121.66 ppm): 4 chemical-shift based assignments, quality = 0.548, support = 6.61, residual support = 112.4: HD2 PRO 23 - HN TYR 22 4.75 +/- 0.10 96.275% * 99.6260% (0.55 6.61 112.39) = 99.994% kept HA1 GLY 40 - HN TYR 22 16.84 +/- 1.61 2.379% * 0.1644% (0.30 0.02 0.02) = 0.004% HA VAL 114 - HN TYR 22 52.20 +/-18.01 0.638% * 0.1401% (0.25 0.02 0.02) = 0.001% HB THR 106 - HN TYR 22 34.74 +/-11.82 0.708% * 0.0696% (0.13 0.02 0.02) = 0.001% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 1749 (2.76, 8.54, 121.66 ppm): 4 chemical-shift based assignments, quality = 0.303, support = 2.41, residual support = 18.8: HB2 TYR 5 - HN TYR 22 3.87 +/- 0.62 74.646% * 51.4699% (0.32 2.28 21.08) = 78.871% kept HB2 ASP- 6 - HN TYR 22 6.29 +/- 0.51 21.669% * 47.3843% (0.23 2.90 10.17) = 21.078% kept HG2 GLU- 36 - HN TYR 22 12.81 +/- 1.05 2.649% * 0.7889% (0.56 0.02 0.02) = 0.043% QB ASN 88 - HN TYR 22 18.69 +/- 2.97 1.036% * 0.3569% (0.25 0.02 0.02) = 0.008% Distance limit 5.49 A violated in 0 structures by 0.00 A, kept. Peak 1750 (2.59, 8.54, 121.66 ppm): 8 chemical-shift based assignments, quality = 0.498, support = 2.78, residual support = 18.2: HB3 TYR 5 - HN TYR 22 4.73 +/- 0.46 47.087% * 56.9554% (0.54 2.79 21.08) = 73.651% kept HB3 ASP- 6 - HN TYR 22 6.17 +/- 0.55 23.148% * 41.0172% (0.39 2.77 10.17) = 26.075% kept HB3 ASP- 75 - HN TYR 22 8.16 +/- 1.30 12.398% * 0.3983% (0.52 0.02 0.02) = 0.136% kept QE LYS+ 99 - HN TYR 22 24.25 +/- 8.77 8.186% * 0.2791% (0.37 0.02 0.02) = 0.063% HB3 HIS 80 - HN TYR 22 13.56 +/- 1.25 2.206% * 0.4306% (0.57 0.02 0.02) = 0.026% QG MET 18 - HN TYR 22 11.15 +/- 0.74 3.620% * 0.2270% (0.30 0.02 0.02) = 0.023% QB ASN 29 - HN TYR 22 12.72 +/- 1.10 2.681% * 0.2617% (0.34 0.02 0.02) = 0.019% HB3 ASP- 93 - HN TYR 22 24.32 +/- 5.24 0.674% * 0.4306% (0.57 0.02 0.02) = 0.008% Distance limit 4.99 A violated in 0 structures by 0.01 A, kept. Peak 1751 (1.13, 8.54, 121.66 ppm): 9 chemical-shift based assignments, quality = 0.466, support = 5.07, residual support = 43.6: HB3 LYS+ 20 - HN TYR 22 6.54 +/- 0.80 22.054% * 60.9107% (0.55 5.64 47.76) = 66.508% kept HG3 LYS+ 20 - HN TYR 22 6.83 +/- 1.28 21.079% * 23.7060% (0.23 5.16 47.76) = 24.740% kept HB3 LEU 68 - HN TYR 22 7.45 +/- 0.97 14.692% * 6.4273% (0.55 0.60 1.28) = 4.675% kept HG3 ARG+ 78 - HN TYR 22 11.42 +/- 2.52 10.158% * 3.9831% (0.55 0.37 0.02) = 2.003% kept QG2 THR 10 - HN TYR 22 9.56 +/- 1.28 6.744% * 3.0507% (0.19 0.80 0.11) = 1.019% kept QG2 THR 2 - HN TYR 22 7.46 +/- 0.94 14.178% * 1.2973% (0.57 0.12 0.02) = 0.911% kept HG3 LYS+ 32 - HN TYR 22 12.39 +/- 2.17 6.926% * 0.3326% (0.09 0.19 0.39) = 0.114% kept QG2 THR 14 - HN TYR 22 14.32 +/- 1.50 2.044% * 0.2232% (0.57 0.02 0.02) = 0.023% QG2 THR 11 - HN TYR 22 13.80 +/- 1.22 2.125% * 0.0690% (0.18 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1752 (0.99, 7.79, 116.23 ppm): 6 chemical-shift based assignments, quality = 0.599, support = 3.49, residual support = 33.3: QG1 VAL 38 - HN LEU 37 5.29 +/- 0.55 25.790% * 28.8852% (0.53 4.34 90.33) = 32.407% kept QG2 VAL 43 - HN LEU 37 4.80 +/- 1.00 28.992% * 24.0342% (0.49 3.88 1.55) = 30.312% kept QG2 THR 41 - HN LEU 37 6.07 +/- 0.72 14.150% * 31.1857% (0.86 2.87 17.26) = 19.196% kept QG1 VAL 43 - HN LEU 37 5.66 +/- 2.33 26.354% * 15.7654% (0.64 1.95 1.55) = 18.074% kept QG2 THR 62 - HN LEU 37 10.50 +/- 2.20 3.653% * 0.0412% (0.16 0.02 0.02) = 0.007% QG2 THR 106 - HN LEU 37 27.18 +/- 9.78 1.061% * 0.0883% (0.35 0.02 0.02) = 0.004% Distance limit 4.28 A violated in 0 structures by 0.03 A, kept. Peak 1753 (0.59, 7.78, 122.88 ppm): 2 chemical-shift based assignments, quality = 0.388, support = 7.8, residual support = 85.8: QD1 LEU 35 - HN GLU- 36 4.55 +/- 0.36 88.809% * 99.6226% (0.39 7.81 85.81) = 99.952% kept QD2 LEU 68 - HN GLU- 36 9.58 +/- 1.86 11.191% * 0.3774% (0.57 0.02 0.02) = 0.048% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 1754 (0.91, 8.06, 118.07 ppm): 6 chemical-shift based assignments, quality = 0.725, support = 2.22, residual support = 20.3: QG1 VAL 39 - HN LEU 35 5.75 +/- 0.78 28.034% * 43.9297% (0.98 2.01 23.35) = 44.403% kept QG2 VAL 38 - HN LEU 35 5.36 +/- 0.81 32.600% * 27.9433% (0.49 2.58 29.77) = 32.845% kept QD1 LEU 37 - HN LEU 35 6.22 +/- 0.81 22.990% * 27.1537% (0.57 2.15 0.64) = 22.508% kept QG1 VAL 73 - HN LEU 35 9.31 +/- 3.17 12.949% * 0.4370% (0.98 0.02 0.02) = 0.204% kept QG1 VAL 97 - HN LEU 35 18.72 +/- 5.99 2.235% * 0.4370% (0.98 0.02 0.02) = 0.035% QG1 VAL 114 - HN LEU 35 41.82 +/-13.73 1.192% * 0.0993% (0.22 0.02 0.02) = 0.004% Distance limit 4.92 A violated in 0 structures by 0.01 A, kept. Peak 1755 (0.98, 8.06, 118.07 ppm): 5 chemical-shift based assignments, quality = 0.773, support = 3.7, residual support = 4.81: QG2 VAL 43 - HN LEU 35 5.42 +/- 0.87 29.197% * 44.6578% (0.84 4.38 3.09) = 60.317% kept QG2 THR 41 - HN LEU 35 7.82 +/- 1.48 11.018% * 40.5655% (0.99 3.35 2.33) = 20.676% kept QG1 VAL 43 - HN LEU 35 6.45 +/- 1.80 25.360% * 10.2149% (0.38 2.23 3.09) = 11.984% kept QG1 VAL 38 - HN LEU 35 5.60 +/- 1.10 33.551% * 4.5242% (0.28 1.33 29.77) = 7.022% kept QG2 THR 106 - HN LEU 35 27.55 +/- 9.32 0.874% * 0.0376% (0.15 0.02 0.02) = 0.002% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 1756 (1.34, 8.06, 118.07 ppm): 11 chemical-shift based assignments, quality = 0.836, support = 9.15, residual support = 209.4: O HB3 LEU 35 - HN LEU 35 3.06 +/- 0.48 61.556% * 92.1776% (0.84 10.0 9.27 212.55) = 98.496% kept QG2 THR 10 - HN LEU 35 8.09 +/- 2.58 11.851% * 7.1523% (0.91 1.0 1.42 0.71) = 1.471% kept HB2 LYS+ 20 - HN LEU 35 8.42 +/- 2.28 7.155% * 0.1101% (1.00 1.0 0.02 0.02) = 0.014% HG2 LYS+ 20 - HN LEU 35 7.73 +/- 2.21 7.387% * 0.0454% (0.41 1.0 0.02 0.02) = 0.006% HB3 LEU 28 - HN LEU 35 9.41 +/- 0.89 2.717% * 0.1101% (1.00 1.0 0.02 0.28) = 0.005% HB3 LEU 7 - HN LEU 35 10.37 +/- 2.21 2.803% * 0.0625% (0.57 1.0 0.02 0.02) = 0.003% HG3 ARG+ 47 - HN LEU 35 12.14 +/- 1.14 1.178% * 0.0884% (0.80 1.0 0.02 0.02) = 0.002% HG LEU 28 - HN LEU 35 8.88 +/- 1.23 3.995% * 0.0193% (0.18 1.0 0.02 0.28) = 0.001% HG3 LYS+ 58 - HN LEU 35 12.79 +/- 1.57 0.973% * 0.0537% (0.49 1.0 0.02 0.02) = 0.001% QG LYS+ 109 - HN LEU 35 33.12 +/-12.35 0.314% * 0.0884% (0.80 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HN LEU 35 60.50 +/-16.60 0.071% * 0.0922% (0.84 1.0 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 1757 (1.61, 8.06, 118.07 ppm): 13 chemical-shift based assignments, quality = 0.506, support = 6.73, residual support = 76.9: HD3 LYS+ 34 - HN LEU 35 4.43 +/- 0.25 35.056% * 39.2553% (0.49 7.59 88.57) = 56.803% kept HG2 LYS+ 34 - HN LEU 35 5.22 +/- 0.48 22.498% * 32.1622% (0.41 7.36 88.57) = 29.868% kept HB3 LEU 37 - HN LEU 35 6.89 +/- 0.53 9.822% * 17.1668% (0.90 1.80 0.64) = 6.960% kept QG2 THR 10 - HN LEU 35 8.09 +/- 2.58 14.354% * 10.6102% (0.70 1.42 0.71) = 6.287% kept HB3 LYS+ 58 - HN LEU 35 12.21 +/- 2.07 2.748% * 0.1943% (0.91 0.02 0.02) = 0.022% HB3 GLN 49 - HN LEU 35 10.15 +/- 1.41 4.121% * 0.1289% (0.61 0.02 0.02) = 0.022% HB VAL 73 - HN LEU 35 11.77 +/- 2.56 2.615% * 0.1459% (0.69 0.02 0.02) = 0.016% QD LYS+ 66 - HN LEU 35 13.29 +/- 1.39 1.567% * 0.1374% (0.65 0.02 0.02) = 0.009% HB2 ARG+ 47 - HN LEU 35 10.97 +/- 1.17 2.807% * 0.0530% (0.25 0.02 0.02) = 0.006% HB2 LEU 57 - HN LEU 35 13.41 +/- 2.32 3.015% * 0.0473% (0.22 0.02 0.02) = 0.006% QD LYS+ 92 - HN LEU 35 18.98 +/- 4.04 0.756% * 0.0328% (0.15 0.02 0.02) = 0.001% QB ARG+ 115 - HN LEU 35 46.80 +/-15.50 0.531% * 0.0372% (0.18 0.02 0.02) = 0.001% QD LYS+ 120 - HN LEU 35 61.50 +/-16.63 0.109% * 0.0288% (0.14 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 1758 (1.97, 8.06, 118.07 ppm): 8 chemical-shift based assignments, quality = 0.924, support = 5.23, residual support = 51.2: HB3 GLU- 36 - HN LEU 35 5.86 +/- 0.51 26.207% * 63.5300% (0.87 6.86 85.81) = 53.077% kept HB2 LYS+ 33 - HN LEU 35 5.01 +/- 0.41 40.960% * 35.8339% (0.99 3.39 12.13) = 46.792% kept HG3 PRO 23 - HN LEU 35 8.14 +/- 1.01 11.339% * 0.1852% (0.87 0.02 3.19) = 0.067% HB2 MET 46 - HN LEU 35 9.23 +/- 1.38 8.197% * 0.1209% (0.57 0.02 0.02) = 0.032% HB3 MET 26 - HN LEU 35 11.12 +/- 2.20 6.346% * 0.0728% (0.34 0.02 0.02) = 0.015% HG2 PRO 17 - HN LEU 35 17.06 +/- 3.10 1.524% * 0.1710% (0.80 0.02 0.02) = 0.008% HB2 GLU- 19 - HN LEU 35 13.88 +/- 2.68 4.712% * 0.0532% (0.25 0.02 0.02) = 0.008% QG MET 102 - HN LEU 35 24.07 +/- 7.20 0.715% * 0.0329% (0.15 0.02 0.02) = 0.001% Distance limit 4.02 A violated in 0 structures by 0.65 A, kept. Peak 1759 (2.76, 8.06, 118.07 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 6.83, residual support = 85.8: HG2 GLU- 36 - HN LEU 35 4.26 +/- 0.69 86.641% * 99.4421% (0.92 6.83 85.81) = 99.974% kept QB ASN 88 - HN LEU 35 14.70 +/- 2.54 4.803% * 0.2411% (0.76 0.02 0.02) = 0.013% HB2 ASP- 6 - HN LEU 35 14.92 +/- 1.78 2.517% * 0.2291% (0.73 0.02 0.02) = 0.007% HB2 TYR 5 - HN LEU 35 11.18 +/- 1.06 6.039% * 0.0877% (0.28 0.02 0.02) = 0.006% Distance limit 5.45 A violated in 0 structures by 0.02 A, kept. Peak 1760 (3.07, 7.73, 118.92 ppm): 5 chemical-shift based assignments, quality = 0.794, support = 7.75, residual support = 240.1: HE2 LYS+ 34 - HN LYS+ 34 4.95 +/- 0.72 86.277% * 99.0058% (0.79 7.76 240.25) = 99.957% kept HD2 ARG+ 47 - HN LYS+ 34 13.23 +/- 1.88 6.156% * 0.2841% (0.88 0.02 0.02) = 0.020% HB2 ASN 12 - HN LYS+ 34 15.07 +/- 2.45 4.309% * 0.2553% (0.79 0.02 0.02) = 0.013% HB2 PHE 91 - HN LYS+ 34 20.01 +/- 3.94 2.548% * 0.2822% (0.88 0.02 0.02) = 0.008% HB2 TYR 107 - HN LYS+ 34 33.16 +/-11.81 0.710% * 0.1727% (0.54 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.04 A, kept. Peak 1761 (2.51, 7.73, 118.92 ppm): 4 chemical-shift based assignments, quality = 0.882, support = 0.33, residual support = 0.907: HB3 ASP- 30 - HN LYS+ 34 6.23 +/- 1.21 72.037% * 91.1650% (0.88 0.34 0.92) = 98.270% kept HB3 ASP- 63 - HN LYS+ 34 11.14 +/- 1.00 17.576% * 5.4374% (0.88 0.02 0.02) = 1.430% kept QB MET 96 - HN LYS+ 34 21.09 +/- 5.24 6.789% * 2.4432% (0.40 0.02 0.02) = 0.248% kept QB ASP- 15 - HN LYS+ 34 19.03 +/- 1.86 3.598% * 0.9544% (0.16 0.02 0.02) = 0.051% Distance limit 5.50 A violated in 3 structures by 0.84 A, kept. Not enough support, support cutoff is 0.39 Peak unassigned. Peak 1762 (2.62, 7.67, 117.33 ppm): 10 chemical-shift based assignments, quality = 0.57, support = 6.6, residual support = 49.1: HE2 LYS+ 32 - HN LYS+ 33 3.72 +/- 0.96 62.362% * 76.5130% (0.55 7.26 55.48) = 88.540% kept QB ASN 29 - HN LYS+ 33 5.68 +/- 1.10 27.920% * 22.0621% (0.75 1.52 0.24) = 11.430% kept HB3 ASP- 70 - HN LYS+ 33 14.15 +/- 0.80 1.471% * 0.2389% (0.62 0.02 0.02) = 0.007% QE LYS+ 99 - HN LYS+ 33 21.99 +/- 7.49 1.194% * 0.2784% (0.72 0.02 0.02) = 0.006% HB3 HIS 80 - HN LYS+ 33 12.24 +/- 1.26 2.420% * 0.1073% (0.28 0.02 0.02) = 0.005% HB3 ASP- 6 - HN LYS+ 33 15.91 +/- 1.59 0.956% * 0.2657% (0.69 0.02 0.02) = 0.005% HB3 ASP- 75 - HN LYS+ 33 17.20 +/- 1.58 0.813% * 0.1693% (0.44 0.02 0.02) = 0.003% QB MET 102 - HN LYS+ 33 23.90 +/- 6.95 0.493% * 0.2250% (0.58 0.02 0.02) = 0.002% HB3 TYR 5 - HN LYS+ 33 12.98 +/- 1.15 1.850% * 0.0537% (0.14 0.02 0.02) = 0.002% HB3 ASP- 93 - HN LYS+ 33 21.74 +/- 4.83 0.520% * 0.0867% (0.22 0.02 0.02) = 0.001% Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 1763 (2.62, 8.74, 117.35 ppm): 10 chemical-shift based assignments, quality = 0.622, support = 6.86, residual support = 121.2: HE2 LYS+ 32 - HN LYS+ 32 4.74 +/- 0.81 47.679% * 65.8327% (0.57 8.24 161.55) = 73.713% kept QB ASN 29 - HN LYS+ 32 5.44 +/- 0.40 33.764% * 33.0873% (0.78 3.01 8.12) = 26.236% kept HB3 ASP- 70 - HN LYS+ 32 11.76 +/- 0.81 3.460% * 0.1810% (0.64 0.02 0.02) = 0.015% HB3 HIS 80 - HN LYS+ 32 11.36 +/- 1.52 4.767% * 0.0813% (0.29 0.02 0.02) = 0.009% HB3 ASP- 6 - HN LYS+ 32 15.30 +/- 1.52 1.687% * 0.2014% (0.71 0.02 0.02) = 0.008% QE LYS+ 99 - HN LYS+ 32 22.20 +/- 7.36 1.330% * 0.2110% (0.75 0.02 0.02) = 0.007% HB3 ASP- 75 - HN LYS+ 32 15.83 +/- 1.59 1.656% * 0.1283% (0.45 0.02 0.02) = 0.005% HB3 TYR 5 - HN LYS+ 32 11.63 +/- 1.24 4.048% * 0.0407% (0.14 0.02 0.02) = 0.004% QB MET 102 - HN LYS+ 32 24.20 +/- 6.80 0.703% * 0.1705% (0.60 0.02 0.02) = 0.003% HB3 ASP- 93 - HN LYS+ 32 21.98 +/- 5.26 0.905% * 0.0657% (0.23 0.02 0.02) = 0.001% Distance limit 5.41 A violated in 0 structures by 0.00 A, kept. Peak 1764 (0.65, 7.67, 117.33 ppm): 3 chemical-shift based assignments, quality = 0.84, support = 3.69, residual support = 13.8: QD1 LEU 31 - HN LYS+ 33 5.14 +/- 0.82 54.951% * 84.0426% (0.83 4.10 15.60) = 87.888% kept QD1 ILE 48 - HN LYS+ 33 6.38 +/- 1.55 40.077% * 15.8694% (0.89 0.72 0.65) = 12.104% kept QB ALA 24 - HN LYS+ 33 11.37 +/- 0.91 4.972% * 0.0879% (0.18 0.02 0.02) = 0.008% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1765 (1.30, 7.67, 117.33 ppm): 10 chemical-shift based assignments, quality = 0.744, support = 3.47, residual support = 13.4: HB3 LEU 31 - HN LYS+ 33 5.26 +/- 0.51 38.478% * 76.8808% (0.72 3.93 15.60) = 85.008% kept HG12 ILE 48 - HN LYS+ 33 7.18 +/- 1.99 24.632% * 20.7502% (0.88 0.87 0.65) = 14.687% kept QG2 THR 10 - HN LYS+ 33 10.08 +/- 2.23 9.189% * 0.3929% (0.73 0.02 0.02) = 0.104% kept QG LYS+ 21 - HN LYS+ 33 11.65 +/- 1.84 4.601% * 0.4506% (0.83 0.02 0.02) = 0.060% HG13 ILE 79 - HN LYS+ 33 10.87 +/- 2.21 8.044% * 0.2188% (0.40 0.02 0.02) = 0.051% HB3 LYS+ 21 - HN LYS+ 33 12.44 +/- 1.90 4.339% * 0.3353% (0.62 0.02 0.02) = 0.042% HG2 LYS+ 20 - HN LYS+ 33 10.13 +/- 1.53 6.276% * 0.0855% (0.16 0.02 0.02) = 0.015% QG LYS+ 92 - HN LYS+ 33 19.88 +/- 3.77 0.975% * 0.4838% (0.89 0.02 0.02) = 0.014% QB ALA 116 - HN LYS+ 33 46.40 +/-14.61 2.042% * 0.1832% (0.34 0.02 0.02) = 0.011% QG LYS+ 99 - HN LYS+ 33 21.46 +/- 6.68 1.425% * 0.2188% (0.40 0.02 0.02) = 0.009% Distance limit 5.27 A violated in 0 structures by 0.03 A, kept. Peak 1766 (0.34, 8.74, 117.35 ppm): 1 chemical-shift based assignment, quality = 0.926, support = 8.7, residual support = 121.6: QD2 LEU 31 - HN LYS+ 32 3.00 +/- 0.82 100.000% *100.0000% (0.93 8.70 121.57) = 100.000% kept Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 1767 (5.20, 8.18, 123.80 ppm): 2 chemical-shift based assignments, quality = 0.211, support = 0.02, residual support = 28.9: HA LEU 50 - HN LEU 31 9.22 +/- 0.93 96.726% * 88.1411% (0.21 0.02 29.00) = 99.547% kept HA LEU 50 - HN ARG+ 115 52.50 +/-16.25 3.274% * 11.8589% (0.03 0.02 0.02) = 0.453% kept Distance limit 5.50 A violated in 20 structures by 3.71 A, eliminated. Peak unassigned. Peak 1768 (3.58, 8.18, 123.80 ppm): 6 chemical-shift based assignments, quality = 0.676, support = 0.02, residual support = 0.02: HA2 GLY 25 - HN LEU 31 8.58 +/- 1.07 43.981% * 38.9909% (0.80 0.02 0.02) = 55.741% kept HA ALA 24 - HN LEU 31 8.62 +/- 0.66 43.965% * 26.4284% (0.54 0.02 0.02) = 37.768% kept HD3 PRO 17 - HN LEU 31 20.42 +/- 3.02 8.162% * 22.7219% (0.46 0.02 0.02) = 6.028% kept HD3 PRO 17 - HN ARG+ 115 51.63 +/-16.44 1.992% * 3.0571% (0.06 0.02 0.02) = 0.198% kept HA2 GLY 25 - HN ARG+ 115 55.28 +/-18.39 0.824% * 5.2460% (0.11 0.02 0.02) = 0.140% kept HA ALA 24 - HN ARG+ 115 54.83 +/-18.17 1.076% * 3.5558% (0.07 0.02 0.02) = 0.124% kept Distance limit 5.50 A violated in 19 structures by 2.01 A, eliminated. Peak unassigned. Peak 1769 (1.63, 8.07, 122.20 ppm): 13 chemical-shift based assignments, quality = 0.939, support = 0.813, residual support = 0.767: HG2 LYS+ 34 - HN ASP- 30 8.41 +/- 1.17 17.421% * 46.9489% (0.96 1.07 0.92) = 56.001% kept HD3 LYS+ 34 - HN ASP- 30 8.67 +/- 1.40 16.950% * 23.1099% (0.99 0.51 0.92) = 26.820% kept HB3 LYS+ 58 - HN ASP- 30 11.23 +/- 2.25 8.110% * 23.2828% (0.96 0.53 0.02) = 12.928% kept QD LYS+ 66 - HN ASP- 30 8.05 +/- 1.59 21.201% * 2.0321% (0.13 0.33 0.02) = 2.950% kept HB VAL 73 - HN ASP- 30 10.44 +/- 1.39 9.868% * 0.8938% (0.98 0.02 0.02) = 0.604% kept QG2 THR 10 - HN ASP- 30 12.54 +/- 1.96 6.126% * 0.5992% (0.65 0.02 0.02) = 0.251% kept HB2 ARG+ 47 - HN ASP- 30 15.72 +/- 1.20 2.505% * 0.7617% (0.83 0.02 0.02) = 0.131% kept HB3 LEU 37 - HN ASP- 30 12.19 +/- 1.58 5.867% * 0.2814% (0.31 0.02 0.02) = 0.113% kept HB2 LEU 7 - HN ASP- 30 13.01 +/- 1.78 4.819% * 0.2535% (0.28 0.02 0.02) = 0.084% HG LEU 7 - HN ASP- 30 12.40 +/- 1.82 5.573% * 0.1407% (0.15 0.02 0.02) = 0.054% QD LYS+ 92 - HN ASP- 30 23.00 +/- 3.70 1.177% * 0.6264% (0.68 0.02 0.02) = 0.050% QD LYS+ 119 - HN ASP- 30 59.74 +/-16.70 0.215% * 0.4798% (0.52 0.02 0.02) = 0.007% QD LYS+ 120 - HN ASP- 30 62.80 +/-17.02 0.167% * 0.5899% (0.64 0.02 0.02) = 0.007% Distance limit 5.37 A violated in 4 structures by 0.98 A, kept. Peak 1770 (0.62, 8.07, 122.20 ppm): 3 chemical-shift based assignments, quality = 0.442, support = 0.936, residual support = 1.19: QD1 LEU 35 - HN ASP- 30 6.93 +/- 1.50 38.516% * 63.7406% (0.52 0.99 1.41) = 63.067% kept QD2 LEU 68 - HN ASP- 30 6.21 +/- 1.98 47.790% * 27.6039% (0.25 0.91 0.90) = 33.888% kept QB ALA 24 - HN ASP- 30 9.58 +/- 0.49 13.694% * 8.6555% (0.92 0.08 0.02) = 3.045% kept Distance limit 5.50 A violated in 1 structures by 0.37 A, kept. Peak 1771 (2.55, 7.25, 120.33 ppm): 4 chemical-shift based assignments, quality = 0.997, support = 4.26, residual support = 33.9: HB3 ASP- 44 - HN MET 46 5.19 +/- 0.45 78.840% * 99.3784% (1.00 4.26 33.90) = 99.928% kept HB2 ASP- 90 - HN MET 46 12.84 +/- 2.74 11.162% * 0.4053% (0.87 0.02 0.02) = 0.058% QG MET 18 - HN MET 46 12.88 +/- 1.39 6.065% * 0.1442% (0.31 0.02 0.02) = 0.011% QB MET 96 - HN MET 46 17.97 +/- 4.00 3.933% * 0.0721% (0.15 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.06 A, kept. Peak 1772 (2.67, 7.25, 120.33 ppm): 5 chemical-shift based assignments, quality = 0.566, support = 5.54, residual support = 33.9: HB2 ASP- 44 - HN MET 46 4.84 +/- 0.66 86.452% * 98.9265% (0.57 5.54 33.90) = 99.973% kept QB ASP- 105 - HN MET 46 24.07 +/- 8.90 7.564% * 0.1572% (0.25 0.02 0.02) = 0.014% HB2 ASP- 75 - HN MET 46 23.77 +/- 1.44 0.931% * 0.5468% (0.87 0.02 0.02) = 0.006% HB2 ASP- 93 - HN MET 46 16.71 +/- 4.22 4.567% * 0.1104% (0.18 0.02 0.02) = 0.006% QB ASP- 112 - HN MET 46 38.82 +/-12.41 0.486% * 0.2591% (0.41 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Peak 1773 (2.99, 7.25, 120.33 ppm): 5 chemical-shift based assignments, quality = 0.896, support = 4.94, residual support = 84.6: HD3 ARG+ 47 - HN MET 46 4.74 +/- 0.54 83.289% * 98.6273% (0.90 4.95 84.68) = 99.930% kept HE3 LYS+ 32 - HN MET 46 11.23 +/- 1.19 7.529% * 0.4105% (0.92 0.02 0.02) = 0.038% HB3 PHE 91 - HN MET 46 14.15 +/- 2.27 4.692% * 0.2697% (0.61 0.02 0.02) = 0.015% HB2 TYR 100 - HN MET 46 20.71 +/- 6.37 3.099% * 0.2518% (0.57 0.02 0.02) = 0.009% HB2 ASP- 52 - HN MET 46 20.02 +/- 1.31 1.392% * 0.4407% (0.99 0.02 0.02) = 0.007% Distance limit 5.34 A violated in 0 structures by 0.01 A, kept. Peak 1774 (3.04, 9.06, 127.03 ppm): 3 chemical-shift based assignments, quality = 0.256, support = 0.02, residual support = 0.02: HE2 LYS+ 58 - HN ARG+ 47 16.92 +/- 1.43 27.564% * 40.4213% (0.32 0.02 0.02) = 38.667% kept HE2 LYS+ 34 - HN ARG+ 47 12.46 +/- 3.44 54.585% * 19.1574% (0.15 0.02 0.02) = 36.291% kept HB2 TYR 107 - HN ARG+ 47 31.28 +/-10.50 17.852% * 40.4213% (0.32 0.02 0.02) = 25.043% kept Distance limit 5.45 A violated in 19 structures by 6.10 A, eliminated. Peak unassigned. Peak 1775 (1.79, 7.78, 115.55 ppm): 6 chemical-shift based assignments, quality = 0.624, support = 0.02, residual support = 0.02: HB2 LEU 61 - HN SER 45 12.43 +/- 3.77 32.149% * 16.6440% (0.63 0.02 0.02) = 39.690% kept HD2 LYS+ 20 - HN SER 45 14.89 +/- 2.11 16.958% * 21.0180% (0.79 0.02 0.02) = 26.438% kept QG2 THR 10 - HN SER 45 10.59 +/- 1.32 36.415% * 5.8124% (0.22 0.02 0.02) = 15.700% kept QB GLU- 3 - HN SER 45 23.07 +/- 1.38 3.689% * 24.2303% (0.91 0.02 0.02) = 6.631% kept HB3 LYS+ 66 - HN SER 45 22.35 +/- 1.48 3.729% * 21.7304% (0.82 0.02 0.02) = 6.010% kept HB3 LYS+ 58 - HN SER 45 19.26 +/- 1.69 7.059% * 10.5649% (0.40 0.02 0.02) = 5.532% kept Distance limit 4.71 A violated in 20 structures by 4.30 A, eliminated. Peak unassigned. Peak 1776 (1.80, 8.03, 116.98 ppm): 9 chemical-shift based assignments, quality = 0.397, support = 4.45, residual support = 33.0: HB3 MET 46 - HN ASP- 44 5.58 +/- 0.72 50.169% * 85.7332% (0.40 4.56 33.90) = 97.267% kept HB2 LEU 35 - HN ASP- 44 9.86 +/- 1.05 9.946% * 6.5901% (0.28 0.51 0.02) = 1.482% kept HG LEU 35 - HN ASP- 44 10.79 +/- 1.00 7.813% * 6.5901% (0.28 0.51 0.02) = 1.164% kept HB2 LEU 61 - HN ASP- 44 11.42 +/- 3.53 17.261% * 0.0896% (0.10 0.02 0.02) = 0.035% QG2 THR 10 - HN ASP- 44 11.16 +/- 1.75 8.454% * 0.1221% (0.13 0.02 0.02) = 0.023% HD2 LYS+ 20 - HN ASP- 44 14.68 +/- 1.64 3.041% * 0.1615% (0.17 0.02 0.02) = 0.011% HB3 LYS+ 58 - HN ASP- 44 18.75 +/- 1.84 1.411% * 0.2053% (0.22 0.02 0.02) = 0.007% QB GLU- 3 - HN ASP- 44 21.82 +/- 1.24 0.869% * 0.3289% (0.35 0.02 0.02) = 0.006% HB3 LYS+ 66 - HN ASP- 44 20.96 +/- 1.40 1.036% * 0.1793% (0.19 0.02 0.02) = 0.004% Distance limit 5.16 A violated in 1 structures by 0.45 A, kept. Peak 1777 (2.70, 7.78, 115.55 ppm): 3 chemical-shift based assignments, quality = 0.791, support = 6.81, residual support = 48.8: HB2 ASP- 44 - HN SER 45 3.18 +/- 0.56 97.626% * 99.4574% (0.79 6.81 48.76) = 99.993% kept HB2 ASP- 93 - HN SER 45 17.52 +/- 4.48 1.724% * 0.3249% (0.88 0.02 0.02) = 0.006% HB3 PHE 51 - HN SER 45 19.19 +/- 1.17 0.650% * 0.2178% (0.59 0.02 0.02) = 0.001% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 1778 (2.55, 8.90, 116.98 ppm): 3 chemical-shift based assignments, quality = 0.464, support = 3.86, residual support = 39.7: HB3 ASP- 44 - HN VAL 43 5.66 +/- 0.50 84.530% * 99.1539% (0.46 3.86 39.70) = 99.926% kept HB2 ASP- 90 - HN VAL 43 16.14 +/- 3.20 6.929% * 0.6152% (0.56 0.02 0.02) = 0.051% QB MET 96 - HN VAL 43 19.32 +/- 5.14 8.541% * 0.2309% (0.21 0.02 0.02) = 0.024% Distance limit 5.50 A violated in 0 structures by 0.31 A, kept. Peak 1779 (1.97, 8.90, 116.98 ppm): 6 chemical-shift based assignments, quality = 0.543, support = 3.46, residual support = 33.8: HB3 GLU- 36 - HN VAL 43 2.96 +/- 0.78 67.974% * 53.1999% (0.56 3.64 35.09) = 81.747% kept HB2 MET 46 - HN VAL 43 5.58 +/- 0.90 18.928% * 37.6465% (0.48 2.97 31.78) = 16.108% kept HB2 LYS+ 33 - HN VAL 43 7.20 +/- 1.44 10.920% * 8.6535% (0.51 0.64 0.02) = 2.136% kept HG3 PRO 23 - HN VAL 43 14.06 +/- 1.46 0.975% * 0.2925% (0.56 0.02 0.02) = 0.006% HG2 PRO 17 - HN VAL 43 20.09 +/- 3.10 0.571% * 0.1424% (0.27 0.02 0.02) = 0.002% HB2 LEU 71 - HN VAL 43 15.96 +/- 1.55 0.631% * 0.0651% (0.12 0.02 0.02) = 0.001% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 1780 (1.97, 7.71, 110.13 ppm): 6 chemical-shift based assignments, quality = 0.876, support = 5.52, residual support = 29.2: HB3 GLU- 36 - HN THR 42 2.85 +/- 1.01 69.223% * 80.7580% (0.89 5.86 31.66) = 92.256% kept HB2 MET 46 - HN THR 42 5.72 +/- 1.88 26.421% * 17.6232% (0.77 1.47 0.15) = 7.684% kept HB2 LYS+ 33 - HN THR 42 8.83 +/- 1.65 2.948% * 1.1479% (0.82 0.09 0.02) = 0.056% HG3 PRO 23 - HN THR 42 15.35 +/- 1.88 0.594% * 0.2755% (0.89 0.02 0.02) = 0.003% HG2 PRO 17 - HN THR 42 19.87 +/- 2.58 0.414% * 0.1341% (0.43 0.02 0.02) = 0.001% HB2 LEU 71 - HN THR 42 17.88 +/- 2.10 0.400% * 0.0613% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1781 (2.74, 7.71, 110.13 ppm): 3 chemical-shift based assignments, quality = 0.397, support = 7.56, residual support = 31.7: HG2 GLU- 36 - HN THR 42 4.57 +/- 1.17 96.323% * 99.2853% (0.40 7.56 31.66) = 99.986% kept HB2 TYR 5 - HN THR 42 18.33 +/- 1.04 1.934% * 0.5843% (0.88 0.02 0.02) = 0.012% HB3 PHE 51 - HN THR 42 19.21 +/- 1.39 1.742% * 0.1304% (0.20 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.10 A, kept. Peak 1782 (2.76, 7.33, 113.21 ppm): 4 chemical-shift based assignments, quality = 0.841, support = 8.45, residual support = 43.1: HG2 GLU- 36 - HN THR 41 5.55 +/- 1.00 69.053% * 99.5491% (0.84 8.46 43.17) = 99.916% kept QB ASN 88 - HN THR 41 11.85 +/- 3.64 27.253% * 0.1949% (0.70 0.02 0.02) = 0.077% HB2 ASP- 6 - HN THR 41 20.87 +/- 1.72 1.606% * 0.1851% (0.66 0.02 0.02) = 0.004% HB2 TYR 5 - HN THR 41 18.56 +/- 0.81 2.088% * 0.0709% (0.25 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.44 A, kept. Peak 1783 (2.41, 7.33, 113.21 ppm): 2 chemical-shift based assignments, quality = 0.566, support = 0.02, residual support = 0.02: HG3 MET 26 - HN THR 41 17.86 +/- 3.24 67.197% * 48.3894% (0.55 0.02 0.02) = 65.761% kept HB3 ASP- 55 - HN THR 41 23.60 +/- 1.40 32.803% * 51.6106% (0.59 0.02 0.02) = 34.239% kept Distance limit 5.50 A violated in 20 structures by 11.65 A, eliminated. Peak unassigned. Peak 1784 (1.36, 7.34, 117.87 ppm): 10 chemical-shift based assignments, quality = 0.418, support = 4.53, residual support = 20.3: HB3 LEU 35 - HN VAL 38 5.14 +/- 0.41 44.619% * 49.7412% (0.22 6.01 29.77) = 67.404% kept QG2 THR 10 - HN VAL 38 8.81 +/- 3.11 22.621% * 46.7528% (0.83 1.50 0.74) = 32.120% kept HB2 LYS+ 20 - HN VAL 38 9.61 +/- 3.52 14.040% * 0.4024% (0.54 0.02 0.02) = 0.172% kept HG3 ARG+ 47 - HN VAL 38 12.92 +/- 1.95 4.877% * 0.6125% (0.82 0.02 0.02) = 0.091% HB3 LEU 7 - HN VAL 38 12.82 +/- 2.55 3.907% * 0.6635% (0.89 0.02 0.02) = 0.079% HG LEU 28 - HN VAL 38 12.65 +/- 1.96 4.377% * 0.4818% (0.64 0.02 0.02) = 0.064% HB3 LEU 28 - HN VAL 38 13.22 +/- 1.61 3.161% * 0.4024% (0.54 0.02 0.02) = 0.039% QG LYS+ 109 - HN VAL 38 33.24 +/-12.55 1.447% * 0.6125% (0.82 0.02 0.02) = 0.027% QG LYS+ 119 - HN VAL 38 58.00 +/-16.52 0.516% * 0.1654% (0.22 0.02 0.02) = 0.003% QG LYS+ 120 - HN VAL 38 60.58 +/-16.52 0.434% * 0.1654% (0.22 0.02 0.02) = 0.002% Distance limit 5.29 A violated in 0 structures by 0.02 A, kept. Peak 1785 (4.27, 8.31, 116.54 ppm): 8 chemical-shift based assignments, quality = 0.954, support = 6.29, residual support = 22.3: HA LEU 35 - HN VAL 39 4.87 +/- 0.48 62.573% * 87.9947% (0.95 6.55 23.35) = 95.446% kept HB THR 62 - HN VAL 39 12.22 +/- 4.45 23.182% * 11.2773% (0.99 0.81 0.02) = 4.532% kept HB2 SER 27 - HN VAL 39 15.60 +/- 2.48 5.259% * 0.1045% (0.37 0.02 0.02) = 0.010% HA LYS+ 109 - HN VAL 39 37.77 +/-13.80 1.022% * 0.1802% (0.64 0.02 0.02) = 0.003% HA LEU 71 - HN VAL 39 17.86 +/- 2.55 1.435% * 0.1249% (0.44 0.02 0.02) = 0.003% HA GLU- 94 - HN VAL 39 21.13 +/- 7.23 4.144% * 0.0430% (0.15 0.02 0.02) = 0.003% HA THR 111 - HN VAL 39 42.65 +/-14.89 0.635% * 0.2326% (0.82 0.02 0.02) = 0.003% HA MET 26 - HN VAL 39 17.79 +/- 2.59 1.751% * 0.0430% (0.15 0.02 0.02) = 0.001% Distance limit 4.64 A violated in 0 structures by 0.17 A, kept. Peak 1786 (1.05, 9.11, 125.01 ppm): 4 chemical-shift based assignments, quality = 0.397, support = 2.08, residual support = 4.36: QB ALA 81 - HN ILE 48 4.61 +/- 1.00 56.584% * 18.6277% (0.31 1.43 7.08) = 50.986% kept HB3 LEU 50 - HN ILE 48 8.59 +/- 0.67 11.324% * 73.2194% (0.57 3.02 1.62) = 40.105% kept QG2 THR 10 - HN ILE 48 6.62 +/- 1.06 23.473% * 7.6677% (0.11 1.61 1.22) = 8.706% kept QD2 LEU 71 - HN ILE 48 10.55 +/- 2.05 8.620% * 0.4852% (0.57 0.02 0.02) = 0.202% kept Distance limit 5.13 A violated in 0 structures by 0.03 A, kept. Peak 1787 (2.60, 9.38, 126.12 ppm): 9 chemical-shift based assignments, quality = 0.842, support = 6.08, residual support = 93.0: HB3 HIS 80 - HN GLN 49 3.40 +/- 0.67 73.761% * 97.9593% (0.84 6.08 93.09) = 99.941% kept QG MET 18 - HN GLN 49 10.30 +/- 2.00 16.339% * 0.0895% (0.23 0.02 0.02) = 0.020% QB ASN 29 - HN GLN 49 12.09 +/- 1.39 2.102% * 0.3220% (0.84 0.02 0.02) = 0.009% HB3 ASP- 93 - HN GLN 49 17.70 +/- 4.46 2.243% * 0.2999% (0.79 0.02 0.02) = 0.009% HB3 TYR 5 - HN GLN 49 12.25 +/- 0.98 1.989% * 0.2467% (0.65 0.02 0.02) = 0.007% HB3 ASP- 6 - HN GLN 49 14.61 +/- 1.10 1.108% * 0.3397% (0.89 0.02 0.02) = 0.005% HB3 ASP- 75 - HN GLN 49 16.10 +/- 0.85 0.796% * 0.3559% (0.93 0.02 0.02) = 0.004% QE LYS+ 99 - HN GLN 49 19.94 +/- 5.47 0.785% * 0.3315% (0.87 0.02 0.02) = 0.004% HB3 ASP- 70 - HN GLN 49 15.52 +/- 1.36 0.877% * 0.0554% (0.15 0.02 0.02) = 0.001% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 1788 (2.64, 9.11, 125.01 ppm): 6 chemical-shift based assignments, quality = 0.452, support = 0.02, residual support = 0.02: HE2 LYS+ 32 - HN ILE 48 9.38 +/- 2.91 51.237% * 19.1010% (0.47 0.02 0.02) = 55.870% kept QB MET 102 - HN ILE 48 21.53 +/- 5.68 12.279% * 18.2301% (0.45 0.02 0.02) = 12.779% kept QB ASP- 105 - HN ILE 48 24.49 +/- 7.59 10.003% * 21.3932% (0.52 0.02 0.02) = 12.216% kept HB3 ASP- 70 - HN ILE 48 17.24 +/- 1.51 11.727% * 17.3217% (0.42 0.02 0.02) = 11.597% kept HB2 ASP- 75 - HN ILE 48 19.47 +/- 1.33 11.554% * 6.6324% (0.16 0.02 0.02) = 4.375% kept QB ASP- 112 - HN ILE 48 39.23 +/-12.37 3.200% * 17.3217% (0.42 0.02 0.02) = 3.164% kept Distance limit 5.50 A violated in 16 structures by 3.44 A, eliminated. Peak unassigned. Peak 1789 (1.84, 9.38, 126.12 ppm): 13 chemical-shift based assignments, quality = 0.65, support = 4.49, residual support = 44.1: HB2 LEU 50 - HN GLN 49 5.92 +/- 0.54 9.386% * 65.4853% (0.84 6.00 67.46) = 64.153% kept QG2 THR 10 - HN GLN 49 4.43 +/- 0.91 24.694% * 5.1710% (0.14 2.88 2.36) = 13.328% kept HG LEU 35 - HN GLN 49 6.27 +/- 2.42 15.450% * 4.7923% (0.35 1.05 0.02) = 7.728% kept QB GLU- 60 - HN GLN 49 6.10 +/- 1.64 12.715% * 4.4737% (0.23 1.47 6.26) = 5.937% kept HB VAL 82 - HN GLN 49 8.28 +/- 0.84 4.048% * 10.5100% (0.82 1.00 2.39) = 4.440% kept HB3 MET 46 - HN GLN 49 7.38 +/- 0.72 5.223% * 4.0354% (0.21 1.49 0.02) = 2.200% kept HB2 LEU 35 - HN GLN 49 6.74 +/- 2.15 8.539% * 1.2355% (0.35 0.27 0.02) = 1.101% kept HB2 LYS+ 58 - HN GLN 49 10.72 +/- 1.00 1.795% * 2.6110% (0.46 0.44 0.02) = 0.489% kept HB3 LYS+ 58 - HN GLN 49 9.61 +/- 1.02 2.824% * 1.0224% (0.18 0.45 0.02) = 0.301% kept QB LYS+ 32 - HN GLN 49 6.96 +/- 2.55 10.297% * 0.2111% (0.82 0.02 0.02) = 0.227% kept HG2 LYS+ 32 - HN GLN 49 9.28 +/- 1.92 3.087% * 0.1949% (0.75 0.02 0.02) = 0.063% HG3 PRO 17 - HN GLN 49 13.33 +/- 2.09 1.393% * 0.2033% (0.79 0.02 0.02) = 0.030% HB2 LYS+ 69 - HN GLN 49 15.72 +/- 0.91 0.549% * 0.0542% (0.21 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1790 (1.05, 9.38, 126.12 ppm): 4 chemical-shift based assignments, quality = 0.689, support = 5.54, residual support = 40.3: HB3 LEU 50 - HN GLN 49 5.74 +/- 0.70 18.770% * 69.6653% (0.92 6.82 67.46) = 51.411% kept QB ALA 81 - HN GLN 49 3.97 +/- 0.63 42.634% * 24.3270% (0.49 4.44 13.37) = 40.777% kept QG2 THR 10 - HN GLN 49 4.43 +/- 0.91 34.079% * 5.8033% (0.18 2.88 2.36) = 7.776% kept QD2 LEU 71 - HN GLN 49 9.52 +/- 1.72 4.517% * 0.2044% (0.92 0.02 0.02) = 0.036% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 1791 (0.14, 9.38, 126.12 ppm): 1 chemical-shift based assignment, quality = 0.608, support = 4.21, residual support = 43.2: QD2 LEU 57 - HN GLN 49 4.43 +/- 0.59 100.000% *100.0000% (0.61 4.21 43.23) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 1793 (1.27, 8.38, 122.86 ppm): 27 chemical-shift based assignments, quality = 0.691, support = 4.94, residual support = 72.0: HG LEU 50 - HN LEU 50 4.06 +/- 0.62 34.655% * 50.8676% (0.73 5.98 91.88) = 74.227% kept HG LEU 31 - HN LEU 50 6.14 +/- 1.63 14.305% * 18.2199% (0.64 2.48 29.00) = 10.975% kept HG13 ILE 79 - HN LEU 50 6.11 +/- 1.44 16.022% * 10.9267% (0.61 1.55 0.26) = 7.372% kept QG2 THR 10 - HN LEU 50 6.76 +/- 0.91 9.779% * 9.6992% (0.55 1.51 1.27) = 3.994% kept HB3 LEU 61 - HN LEU 50 7.81 +/- 1.96 9.380% * 6.0148% (0.26 2.00 8.72) = 2.376% kept HB3 LEU 31 - HN LEU 50 7.41 +/- 1.47 8.281% * 2.9616% (0.34 0.75 29.00) = 1.033% kept QG LYS+ 99 - HN ASP- 104 11.07 +/- 1.65 2.631% * 0.1194% (0.52 0.02 0.02) = 0.013% QG LYS+ 21 - HN LEU 50 12.94 +/- 1.06 1.123% * 0.0544% (0.23 0.02 0.40) = 0.003% QG LYS+ 99 - HN LEU 50 20.24 +/- 5.17 0.432% * 0.1411% (0.61 0.02 0.02) = 0.003% HG LEU 50 - HN ASP- 104 29.31 +/- 8.20 0.227% * 0.1439% (0.62 0.02 0.02) = 0.001% QG2 THR 10 - HN ASP- 104 23.39 +/- 5.66 0.270% * 0.1085% (0.47 0.02 0.02) = 0.001% HG LEU 31 - HN ASP- 104 29.85 +/- 8.53 0.137% * 0.1245% (0.54 0.02 0.02) = 0.001% HG13 ILE 79 - HN ASP- 104 29.66 +/- 7.06 0.138% * 0.1194% (0.52 0.02 0.02) = 0.001% QG LYS+ 21 - HN ASP- 104 29.44 +/- 9.21 0.239% * 0.0460% (0.20 0.02 0.02) = 0.000% QB ALA 116 - HN LEU 50 46.35 +/-13.79 0.069% * 0.1528% (0.66 0.02 0.02) = 0.000% HB3 LEU 61 - HN ASP- 104 28.58 +/- 7.82 0.183% * 0.0509% (0.22 0.02 0.02) = 0.000% HB3 LEU 31 - HN ASP- 104 30.07 +/- 8.69 0.137% * 0.0669% (0.29 0.02 0.02) = 0.000% QB ALA 116 - HN ASP- 104 33.08 +/- 3.02 0.065% * 0.1293% (0.56 0.02 0.02) = 0.000% QB ALA 116 - HN ARG+ 110 18.53 +/- 1.23 0.370% * 0.0076% (0.03 0.02 0.02) = 0.000% HG LEU 50 - HN ARG+ 110 40.04 +/-13.86 0.201% * 0.0084% (0.04 0.02 0.02) = 0.000% QG2 THR 10 - HN ARG+ 110 32.58 +/-10.60 0.261% * 0.0063% (0.03 0.02 0.02) = 0.000% QG LYS+ 99 - HN ARG+ 110 25.79 +/- 3.72 0.176% * 0.0070% (0.03 0.02 0.02) = 0.000% HG13 ILE 79 - HN ARG+ 110 40.05 +/-13.49 0.160% * 0.0070% (0.03 0.02 0.02) = 0.000% HG LEU 31 - HN ARG+ 110 40.16 +/-14.24 0.143% * 0.0073% (0.03 0.02 0.02) = 0.000% QG LYS+ 21 - HN ARG+ 110 37.97 +/-13.79 0.290% * 0.0027% (0.01 0.02 0.02) = 0.000% HB3 LEU 61 - HN ARG+ 110 39.86 +/-13.15 0.213% * 0.0030% (0.01 0.02 0.02) = 0.000% HB3 LEU 31 - HN ARG+ 110 40.20 +/-14.48 0.114% * 0.0039% (0.02 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 1794 (1.39, 8.38, 122.86 ppm): 24 chemical-shift based assignments, quality = 0.477, support = 2.6, residual support = 4.65: QG2 THR 10 - HN LEU 50 6.76 +/- 0.91 18.043% * 65.6536% (0.75 1.51 1.27) = 56.747% kept HG2 LYS+ 58 - HN LEU 50 5.46 +/- 0.87 31.625% * 28.0075% (0.12 4.11 9.25) = 42.431% kept HG LEU 28 - HN LEU 50 6.80 +/- 2.43 22.153% * 0.3015% (0.26 0.02 0.02) = 0.320% kept HB2 ARG+ 74 - HN LEU 50 10.83 +/- 1.23 4.437% * 0.8760% (0.75 0.02 0.02) = 0.186% kept QB ALA 65 - HN LEU 50 10.82 +/- 1.38 4.527% * 0.5361% (0.46 0.02 0.02) = 0.116% kept HB2 ARG+ 74 - HN ASP- 104 32.35 +/-11.47 2.280% * 0.7415% (0.64 0.02 0.02) = 0.081% HG3 LYS+ 66 - HN LEU 50 12.17 +/- 1.46 3.069% * 0.2204% (0.19 0.02 0.02) = 0.032% HG2 LYS+ 66 - HN LEU 50 12.97 +/- 1.81 2.636% * 0.1968% (0.17 0.02 0.02) = 0.025% QG2 THR 10 - HN ASP- 104 23.39 +/- 5.66 0.576% * 0.7346% (0.63 0.02 0.02) = 0.020% QB ALA 65 - HN ASP- 104 27.21 +/- 7.44 0.539% * 0.4538% (0.39 0.02 0.02) = 0.012% HG2 LYS+ 58 - HN ASP- 104 29.85 +/- 8.38 1.492% * 0.1154% (0.10 0.02 0.02) = 0.008% HG LEU 28 - HN ASP- 104 30.11 +/- 8.25 0.353% * 0.2552% (0.22 0.02 0.02) = 0.004% QG LYS+ 119 - HN LEU 50 57.96 +/-15.97 0.088% * 0.7382% (0.64 0.02 0.02) = 0.003% HG3 LYS+ 66 - HN ASP- 104 33.36 +/- 9.67 0.307% * 0.1865% (0.16 0.02 0.02) = 0.003% HG2 LYS+ 66 - HN ASP- 104 33.55 +/- 9.78 0.278% * 0.1666% (0.14 0.02 0.02) = 0.002% QG LYS+ 119 - HN ASP- 104 44.71 +/- 4.17 0.069% * 0.6249% (0.54 0.02 0.02) = 0.002% QB ALA 65 - HN ARG+ 110 35.20 +/-12.40 1.419% * 0.0265% (0.02 0.02 0.02) = 0.002% QG2 THR 10 - HN ARG+ 110 32.58 +/-10.60 0.498% * 0.0429% (0.04 0.02 0.02) = 0.001% HB2 ARG+ 74 - HN ARG+ 110 43.14 +/-15.41 0.460% * 0.0433% (0.04 0.02 0.02) = 0.001% HG3 LYS+ 66 - HN ARG+ 110 42.79 +/-15.83 1.812% * 0.0109% (0.01 0.02 0.02) = 0.001% HG2 LYS+ 66 - HN ARG+ 110 42.83 +/-15.99 1.528% * 0.0097% (0.01 0.02 0.02) = 0.001% HG LEU 28 - HN ARG+ 110 40.54 +/-14.28 0.845% * 0.0149% (0.01 0.02 0.02) = 0.001% QG LYS+ 119 - HN ARG+ 110 29.91 +/- 1.46 0.204% * 0.0365% (0.03 0.02 0.02) = 0.000% HG2 LYS+ 58 - HN ARG+ 110 41.01 +/-13.58 0.762% * 0.0067% (0.01 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.38 A, kept. Peak 1795 (9.78, 9.78, 127.35 ppm): 1 diagonal assignment: HN PHE 51 - HN PHE 51 (0.36) kept Peak 1796 (9.43, 9.78, 127.35 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1797 (8.79, 9.78, 127.35 ppm): 1 chemical-shift based assignment, quality = 0.249, support = 6.37, residual support = 33.4: T HN ARG+ 78 - HN PHE 51 3.65 +/- 1.09 100.000% *100.0000% (0.25 10.00 6.37 33.39) = 100.000% kept Distance limit 5.01 A violated in 0 structures by 0.05 A, kept. Peak 1798 (8.36, 9.78, 127.35 ppm): 10 chemical-shift based assignments, quality = 0.167, support = 5.45, residual support = 48.4: HN LEU 50 - HN PHE 51 4.25 +/- 0.23 81.824% * 70.0371% (0.16 5.61 50.11) = 96.514% kept HN THR 11 - HN PHE 51 10.03 +/- 1.16 7.304% * 27.9595% (0.29 1.25 0.02) = 3.439% kept HN VAL 4 - HN PHE 51 14.47 +/- 0.87 2.261% * 0.3829% (0.25 0.02 0.02) = 0.015% HN ASP- 104 - HN PHE 51 29.24 +/- 7.68 0.805% * 0.5379% (0.35 0.02 0.02) = 0.007% HN ASN 88 - HN PHE 51 17.32 +/- 1.99 1.513% * 0.2713% (0.18 0.02 0.02) = 0.007% HN ASP- 105 - HN PHE 51 30.64 +/- 9.20 1.389% * 0.2713% (0.18 0.02 0.02) = 0.006% HN GLU- 3 - HN PHE 51 16.38 +/- 0.96 1.558% * 0.2092% (0.14 0.02 0.02) = 0.005% HN ASP- 83 - HN PHE 51 15.26 +/- 0.42 1.815% * 0.1103% (0.07 0.02 0.02) = 0.003% HN GLU- 101 - HN PHE 51 24.45 +/- 6.71 1.252% * 0.1103% (0.07 0.02 0.02) = 0.002% HN ASP- 112 - HN PHE 51 45.65 +/-14.39 0.279% * 0.1103% (0.07 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1799 (8.22, 9.78, 127.35 ppm): 5 chemical-shift based assignments, quality = 0.191, support = 5.72, residual support = 44.5: T HN ASP- 52 - HN PHE 51 4.48 +/- 0.14 94.864% * 99.5063% (0.19 10.00 5.73 44.54) = 99.994% kept HN ASP- 93 - HN PHE 51 19.36 +/- 4.33 2.294% * 0.1825% (0.35 1.00 0.02 0.02) = 0.004% HN THR 111 - HN PHE 51 42.52 +/-13.88 0.567% * 0.1514% (0.29 1.00 0.02 0.02) = 0.001% HN ASP- 90 - HN PHE 51 17.26 +/- 2.22 2.002% * 0.0374% (0.07 1.00 0.02 0.02) = 0.001% HN ARG+ 115 - HN PHE 51 52.94 +/-16.30 0.273% * 0.1224% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1800 (6.96, 9.78, 127.35 ppm): 2 chemical-shift based assignments, quality = 0.16, support = 6.02, residual support = 17.5: QD TYR 77 - HN PHE 51 3.98 +/- 0.60 79.762% * 83.0187% (0.16 6.24 18.43) = 95.066% kept QD TYR 22 - HN PHE 51 7.22 +/- 1.23 20.238% * 16.9813% (0.11 1.85 0.02) = 4.934% kept Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 1801 (6.71, 9.78, 127.35 ppm): 2 chemical-shift based assignments, quality = 0.206, support = 6.47, residual support = 124.5: QD PHE 51 - HN PHE 51 2.52 +/- 0.53 95.807% * 85.8042% (0.21 6.51 125.38) = 99.281% kept QD TYR 5 - HN PHE 51 8.34 +/- 0.86 4.193% * 14.1958% (0.31 0.70 0.02) = 0.719% kept Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 1802 (5.22, 9.78, 127.35 ppm): 3 chemical-shift based assignments, quality = 0.343, support = 6.38, residual support = 50.1: O HA LEU 50 - HN PHE 51 2.21 +/- 0.04 97.869% * 99.9317% (0.34 10.0 6.38 50.11) = 99.999% kept HA ALA 81 - HN PHE 51 9.59 +/- 0.37 1.227% * 0.0474% (0.16 1.0 0.02 0.28) = 0.001% HA TYR 22 - HN PHE 51 11.13 +/- 1.25 0.904% * 0.0209% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 1803 (4.85, 9.78, 127.35 ppm): 5 chemical-shift based assignments, quality = 0.36, support = 1.42, residual support = 8.42: HA ILE 79 - HN PHE 51 3.38 +/- 0.74 82.806% * 67.6403% (0.36 1.44 8.44) = 96.860% kept HA THR 10 - HN PHE 51 9.19 +/- 1.29 5.683% * 30.5377% (0.31 0.75 8.08) = 3.001% kept HA ASP- 54 - HN PHE 51 8.95 +/- 1.31 7.058% * 0.8666% (0.33 0.02 0.02) = 0.106% kept HA ASN 12 - HN PHE 51 13.27 +/- 1.31 3.374% * 0.3860% (0.15 0.02 0.02) = 0.023% HA ASP- 83 - HN PHE 51 16.06 +/- 0.45 1.078% * 0.5694% (0.22 0.02 0.02) = 0.011% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 1804 (5.13, 9.78, 127.35 ppm): 4 chemical-shift based assignments, quality = 0.29, support = 6.61, residual support = 125.1: O HA PHE 51 - HN PHE 51 2.91 +/- 0.02 90.669% * 97.4513% (0.29 10.0 6.62 125.38) = 99.804% kept HA LEU 7 - HN PHE 51 7.51 +/- 1.27 7.189% * 2.3830% (0.09 1.0 1.57 0.12) = 0.193% kept HA THR 11 - HN PHE 51 12.11 +/- 0.78 1.307% * 0.1017% (0.30 1.0 0.02 0.02) = 0.002% HA MET 46 - HN PHE 51 13.97 +/- 0.58 0.835% * 0.0640% (0.19 1.0 0.02 0.02) = 0.001% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 1805 (3.41, 9.78, 127.35 ppm): 1 chemical-shift based assignment, quality = 0.136, support = 3.77, residual support = 134.0: HA LEU 57 - HN PHE 51 4.18 +/- 0.19 100.000% *100.0000% (0.14 3.77 133.98) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1806 (3.31, 9.78, 127.35 ppm): 4 chemical-shift based assignments, quality = 0.327, support = 3.07, residual support = 19.9: QB TYR 77 - HN PHE 51 3.98 +/- 0.82 63.631% * 56.4449% (0.33 3.24 18.43) = 78.922% kept HB2 HIS 80 - HN PHE 51 6.16 +/- 0.51 23.475% * 39.8184% (0.30 2.52 25.92) = 20.540% kept HA ARG+ 74 - HN PHE 51 9.27 +/- 1.12 7.427% * 2.0628% (0.12 0.32 0.02) = 0.337% kept HD2 ARG+ 74 - HN PHE 51 10.57 +/- 1.12 5.467% * 1.6739% (0.35 0.09 0.02) = 0.201% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1807 (2.96, 9.78, 127.35 ppm): 9 chemical-shift based assignments, quality = 0.277, support = 6.42, residual support = 125.4: O HB2 PHE 51 - HN PHE 51 2.42 +/- 0.40 90.458% * 99.3416% (0.28 10.0 6.42 125.38) = 99.991% kept HB2 ASP- 55 - HN PHE 51 8.84 +/- 0.73 2.643% * 0.1288% (0.36 1.0 0.02 11.55) = 0.004% HE3 LYS+ 58 - HN PHE 51 7.86 +/- 1.06 3.361% * 0.0684% (0.19 1.0 0.02 44.01) = 0.003% HG2 MET 26 - HN PHE 51 12.99 +/- 2.02 1.005% * 0.1230% (0.34 1.0 0.02 0.02) = 0.001% HB3 PHE 91 - HN PHE 51 17.11 +/- 3.72 0.535% * 0.0684% (0.19 1.0 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN PHE 51 15.45 +/- 1.38 0.447% * 0.0684% (0.19 1.0 0.02 0.02) = 0.000% HD3 LYS+ 33 - HN PHE 51 16.12 +/- 1.75 0.438% * 0.0684% (0.19 1.0 0.02 0.02) = 0.000% HB3 TYR 107 - HN PHE 51 34.85 +/-10.98 0.263% * 0.1041% (0.29 1.0 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN PHE 51 12.73 +/- 1.42 0.849% * 0.0289% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 1808 (2.71, 9.78, 127.35 ppm): 4 chemical-shift based assignments, quality = 0.359, support = 6.29, residual support = 125.4: O HB3 PHE 51 - HN PHE 51 3.39 +/- 0.32 91.498% * 99.8737% (0.36 10.0 6.29 125.38) = 99.997% kept HB2 TYR 5 - HN PHE 51 8.78 +/- 1.06 6.301% * 0.0251% (0.09 1.0 0.02 0.02) = 0.002% HB2 ASP- 93 - HN PHE 51 19.43 +/- 5.08 1.581% * 0.0732% (0.26 1.0 0.02 0.02) = 0.001% HB2 ASP- 44 - HN PHE 51 18.45 +/- 1.13 0.620% * 0.0280% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 1809 (1.79, 9.78, 127.35 ppm): 6 chemical-shift based assignments, quality = 0.122, support = 2.34, residual support = 25.3: QG2 THR 10 - HN PHE 51 5.94 +/- 1.12 43.079% * 45.8173% (0.09 2.93 8.08) = 51.383% kept HB3 LYS+ 58 - HN PHE 51 6.29 +/- 0.84 37.161% * 49.6799% (0.16 1.75 44.01) = 48.061% kept HD2 LYS+ 20 - HN PHE 51 11.66 +/- 1.36 6.602% * 1.1318% (0.31 0.02 0.02) = 0.195% kept HB2 LEU 61 - HN PHE 51 11.10 +/- 1.36 6.784% * 0.8962% (0.25 0.02 0.02) = 0.158% kept HB3 LYS+ 66 - HN PHE 51 14.05 +/- 1.56 3.926% * 1.1701% (0.32 0.02 0.02) = 0.120% kept QB GLU- 3 - HN PHE 51 15.23 +/- 0.91 2.448% * 1.3047% (0.36 0.02 0.02) = 0.083% Distance limit 4.86 A violated in 0 structures by 0.39 A, kept. Peak 1810 (0.72, 9.78, 127.35 ppm): 8 chemical-shift based assignments, quality = 0.217, support = 2.78, residual support = 46.9: QD1 ILE 79 - HN PHE 51 4.62 +/- 1.36 32.551% * 36.5558% (0.22 2.98 8.44) = 52.861% kept QD1 LEU 57 - HN PHE 51 5.93 +/- 0.56 16.824% * 42.3572% (0.22 3.45 133.98) = 31.657% kept QG2 VAL 73 - HN PHE 51 6.09 +/- 2.36 23.907% * 9.4794% (0.21 0.83 0.12) = 10.067% kept QD2 LEU 35 - HN PHE 51 7.12 +/- 1.36 13.075% * 6.5513% (0.21 0.57 0.02) = 3.805% kept QG2 ILE 48 - HN PHE 51 7.45 +/- 0.76 7.906% * 4.4521% (0.18 0.45 0.02) = 1.564% kept QG1 VAL 4 - HN PHE 51 12.35 +/- 0.98 1.678% * 0.2783% (0.25 0.02 0.02) = 0.021% QG2 VAL 4 - HN PHE 51 12.31 +/- 1.16 1.572% * 0.2457% (0.22 0.02 0.02) = 0.017% QG1 VAL 82 - HN PHE 51 11.06 +/- 1.00 2.487% * 0.0802% (0.07 0.02 0.02) = 0.009% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 1811 (0.86, 9.78, 127.35 ppm): 12 chemical-shift based assignments, quality = 0.327, support = 6.9, residual support = 46.4: QD1 LEU 50 - HN PHE 51 3.41 +/- 0.75 37.894% * 81.8042% (0.34 7.36 50.11) = 91.631% kept QG2 ILE 79 - HN PHE 51 4.71 +/- 1.07 20.032% * 9.6931% (0.11 2.67 8.44) = 5.740% kept QD1 LEU 7 - HN PHE 51 5.25 +/- 1.42 19.312% * 2.7880% (0.28 0.31 0.12) = 1.592% kept QG2 ILE 9 - HN PHE 51 7.76 +/- 2.20 8.386% * 2.1744% (0.22 0.31 0.02) = 0.539% kept QD1 ILE 9 - HN PHE 51 8.13 +/- 1.88 6.001% * 2.6032% (0.26 0.31 0.02) = 0.462% kept QD1 LEU 68 - HN PHE 51 8.09 +/- 1.17 2.970% * 0.2224% (0.34 0.02 0.02) = 0.020% QD2 LEU 37 - HN PHE 51 13.11 +/- 1.62 0.870% * 0.2304% (0.36 0.02 0.02) = 0.006% QG2 VAL 39 - HN PHE 51 12.79 +/- 1.50 0.949% * 0.1331% (0.21 0.02 0.02) = 0.004% QG1 VAL 84 - HN PHE 51 13.60 +/- 0.99 0.686% * 0.1521% (0.23 0.02 0.02) = 0.003% QG2 VAL 84 - HN PHE 51 11.93 +/- 0.65 1.046% * 0.0802% (0.12 0.02 0.02) = 0.002% HG LEU 71 - HN PHE 51 9.80 +/- 1.11 1.741% * 0.0465% (0.07 0.02 0.02) = 0.002% QG1 VAL 114 - HN PHE 51 42.83 +/-13.12 0.113% * 0.0725% (0.11 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 1812 (1.25, 9.78, 127.35 ppm): 8 chemical-shift based assignments, quality = 0.203, support = 5.94, residual support = 33.7: HG LEU 50 - HN PHE 51 4.70 +/- 0.81 29.660% * 44.7094% (0.21 7.52 50.11) = 62.687% kept QG2 THR 10 - HN PHE 51 5.94 +/- 1.12 18.006% * 20.6391% (0.24 2.93 8.08) = 17.567% kept HG13 ILE 79 - HN PHE 51 4.16 +/- 1.34 41.717% * 5.1347% (0.05 3.61 8.44) = 10.126% kept HG LEU 31 - HN PHE 51 7.40 +/- 1.23 6.957% * 29.1719% (0.28 3.64 0.35) = 9.594% kept HB3 LEU 61 - HN PHE 51 11.02 +/- 1.63 2.391% * 0.2081% (0.36 0.02 0.02) = 0.024% QG2 THR 85 - HN PHE 51 16.51 +/- 0.70 0.556% * 0.0716% (0.12 0.02 0.02) = 0.002% QG LYS+ 99 - HN PHE 51 20.87 +/- 5.92 0.590% * 0.0284% (0.05 0.02 0.02) = 0.001% QB ALA 116 - HN PHE 51 47.08 +/-13.99 0.122% * 0.0368% (0.06 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.04 A, kept. Peak 1813 (1.37, 9.78, 127.35 ppm): 9 chemical-shift based assignments, quality = 0.337, support = 2.52, residual support = 6.63: QG2 THR 10 - HN PHE 51 5.94 +/- 1.12 29.533% * 78.4914% (0.34 2.93 8.08) = 81.806% kept HB3 LEU 7 - HN PHE 51 6.02 +/- 1.04 27.851% * 17.2245% (0.31 0.70 0.12) = 16.930% kept HB2 LYS+ 20 - HN PHE 51 9.31 +/- 1.53 10.694% * 2.0971% (0.11 0.24 0.02) = 0.791% kept HB2 ARG+ 74 - HN PHE 51 7.92 +/- 1.08 14.074% * 0.4439% (0.06 0.09 0.02) = 0.220% kept HG LEU 28 - HN PHE 51 9.54 +/- 2.15 8.583% * 0.5438% (0.35 0.02 0.02) = 0.165% kept HG3 ARG+ 47 - HN PHE 51 11.67 +/- 0.75 3.667% * 0.3645% (0.23 0.02 0.02) = 0.047% HB3 LEU 28 - HN PHE 51 11.36 +/- 1.58 4.706% * 0.1739% (0.11 0.02 0.02) = 0.029% QG LYS+ 109 - HN PHE 51 34.53 +/-11.79 0.801% * 0.3645% (0.23 0.02 0.02) = 0.010% QG LYS+ 119 - HN PHE 51 58.62 +/-16.34 0.092% * 0.2964% (0.19 0.02 0.02) = 0.001% Distance limit 4.55 A violated in 0 structures by 0.45 A, kept. Peak 1814 (1.07, 9.78, 127.35 ppm): 5 chemical-shift based assignments, quality = 0.237, support = 6.03, residual support = 46.8: HB3 LEU 50 - HN PHE 51 4.42 +/- 0.27 51.465% * 84.9277% (0.25 6.30 50.11) = 92.307% kept QG2 THR 10 - HN PHE 51 5.94 +/- 1.12 26.995% * 12.7003% (0.08 2.93 8.08) = 7.240% kept QB ALA 81 - HN PHE 51 7.91 +/- 0.46 9.298% * 2.0248% (0.36 0.10 0.28) = 0.398% kept QD2 LEU 71 - HN PHE 51 8.55 +/- 1.18 8.540% * 0.2696% (0.25 0.02 0.02) = 0.049% HG3 LYS+ 32 - HN PHE 51 11.88 +/- 2.03 3.702% * 0.0777% (0.07 0.02 0.02) = 0.006% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 1815 (0.87, 8.24, 118.83 ppm): 10 chemical-shift based assignments, quality = 0.977, support = 4.56, residual support = 6.26: QD1 LEU 50 - HN ASP- 52 5.41 +/- 0.78 41.843% * 96.4722% (0.98 4.59 6.30) = 99.310% kept QD1 LEU 7 - HN ASP- 52 7.51 +/- 1.38 22.017% * 0.4200% (0.98 0.02 0.02) = 0.228% kept QD1 ILE 9 - HN ASP- 52 11.37 +/- 1.94 6.662% * 1.0444% (0.41 0.12 0.02) = 0.171% kept QG2 ILE 9 - HN ASP- 52 10.99 +/- 2.41 8.652% * 0.7841% (0.31 0.12 0.02) = 0.167% kept QD1 LEU 68 - HN ASP- 52 8.97 +/- 1.01 11.257% * 0.2943% (0.69 0.02 0.02) = 0.082% QD2 LEU 37 - HN ASP- 52 15.98 +/- 2.36 2.244% * 0.3275% (0.76 0.02 0.02) = 0.018% QG2 VAL 38 - HN ASP- 52 13.23 +/- 1.47 3.743% * 0.1323% (0.31 0.02 0.02) = 0.012% QG1 VAL 84 - HN ASP- 52 16.42 +/- 1.07 1.595% * 0.1462% (0.34 0.02 0.02) = 0.006% QG2 VAL 39 - HN ASP- 52 15.78 +/- 1.03 1.669% * 0.1191% (0.28 0.02 0.02) = 0.005% QG1 VAL 114 - HN ASP- 52 43.65 +/-13.06 0.319% * 0.2599% (0.61 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.04 A, kept. Peak 1816 (0.72, 8.24, 118.83 ppm): 8 chemical-shift based assignments, quality = 0.602, support = 5.81, residual support = 18.6: QD1 LEU 57 - HN ASP- 52 6.86 +/- 0.48 26.276% * 79.0498% (0.61 6.88 22.66) = 82.120% kept QD1 ILE 79 - HN ASP- 52 7.74 +/- 1.35 20.261% * 12.7918% (0.61 1.11 0.12) = 10.246% kept QG2 VAL 73 - HN ASP- 52 6.98 +/- 1.14 26.084% * 7.1946% (0.57 0.67 0.02) = 7.419% kept QD2 LEU 35 - HN ASP- 52 9.96 +/- 1.45 10.456% * 0.2145% (0.57 0.02 0.02) = 0.089% QG2 ILE 48 - HN ASP- 52 10.46 +/- 0.83 7.374% * 0.1844% (0.49 0.02 0.02) = 0.054% QG1 VAL 4 - HN ASP- 52 13.77 +/- 0.72 3.251% * 0.2602% (0.69 0.02 0.02) = 0.033% QG2 VAL 4 - HN ASP- 52 13.66 +/- 0.80 3.215% * 0.2298% (0.61 0.02 0.02) = 0.029% QG1 VAL 82 - HN ASP- 52 14.06 +/- 0.90 3.084% * 0.0750% (0.20 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 0 structures by 0.31 A, kept. Peak 1817 (0.84, 7.83, 105.77 ppm): 11 chemical-shift based assignments, quality = 0.314, support = 1.15, residual support = 0.733: QD1 LEU 50 - HN GLY 53 6.51 +/- 0.99 30.004% * 73.7432% (0.29 1.23 0.78) = 93.449% kept QG2 ILE 79 - HN GLY 53 9.66 +/- 1.01 10.510% * 2.8762% (0.70 0.02 0.02) = 1.277% kept QD1 LEU 68 - HN GLY 53 9.47 +/- 1.53 11.670% * 2.4509% (0.59 0.02 0.02) = 1.208% kept QG2 ILE 9 - HN GLY 53 11.83 +/- 2.93 8.522% * 3.1999% (0.77 0.02 0.02) = 1.152% kept QD1 ILE 9 - HN GLY 53 12.25 +/- 2.39 6.334% * 3.0950% (0.75 0.02 0.02) = 0.828% kept HG LEU 71 - HN GLY 53 11.18 +/- 2.17 7.395% * 2.4509% (0.59 0.02 0.02) = 0.765% kept QD1 LEU 7 - HN GLY 53 8.09 +/- 1.61 18.769% * 0.6347% (0.15 0.02 0.02) = 0.503% kept QG2 VAL 84 - HN GLY 53 16.56 +/- 1.03 1.850% * 2.9605% (0.72 0.02 0.02) = 0.231% kept QG2 VAL 39 - HN GLY 53 17.28 +/- 1.33 1.566% * 3.2070% (0.78 0.02 0.02) = 0.212% kept QG1 VAL 84 - HN GLY 53 18.21 +/- 1.62 1.468% * 3.1787% (0.77 0.02 0.02) = 0.197% kept QD2 LEU 37 - HN GLY 53 17.48 +/- 2.31 1.913% * 2.2029% (0.53 0.02 0.02) = 0.178% kept Distance limit 5.50 A violated in 0 structures by 0.36 A, kept. Peak 1818 (2.46, 7.83, 105.77 ppm): 4 chemical-shift based assignments, quality = 0.47, support = 3.1, residual support = 25.4: HB3 ASP- 54 - HN GLY 53 4.84 +/- 0.75 94.228% * 98.0162% (0.47 3.10 25.43) = 99.964% kept HB3 ASP- 90 - HN GLY 53 21.83 +/- 3.43 1.603% * 0.7964% (0.59 0.02 0.02) = 0.014% QB ASP- 15 - HN GLY 53 17.53 +/- 2.70 3.156% * 0.3911% (0.29 0.02 0.02) = 0.013% HB3 ASP- 83 - HN GLY 53 23.43 +/- 1.10 1.013% * 0.7964% (0.59 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 0 structures by 0.04 A, kept. Peak 1819 (3.33, 7.83, 105.77 ppm): 4 chemical-shift based assignments, quality = 0.672, support = 2.05, residual support = 22.9: QB TYR 77 - HN GLY 53 5.57 +/- 0.79 52.848% * 97.8429% (0.67 2.07 23.04) = 99.256% kept HA ARG+ 74 - HN GLY 53 8.10 +/- 1.24 21.275% * 0.9466% (0.67 0.02 0.02) = 0.387% kept HD2 ARG+ 74 - HN GLY 53 8.26 +/- 1.25 18.424% * 0.8738% (0.62 0.02 0.02) = 0.309% kept HB2 HIS 80 - HN GLY 53 11.47 +/- 1.45 7.453% * 0.3368% (0.24 0.02 0.02) = 0.048% Distance limit 5.50 A violated in 0 structures by 0.18 A, kept. Peak 1820 (3.76, 8.08, 120.25 ppm): 4 chemical-shift based assignments, quality = 0.705, support = 4.33, residual support = 25.4: O HA2 GLY 53 - HN ASP- 54 3.38 +/- 0.40 93.626% * 99.8821% (0.70 10.0 4.33 25.43) = 99.997% kept HA2 GLY 53 - HN LEU 71 10.85 +/- 2.34 5.713% * 0.0504% (0.36 1.0 0.02 0.02) = 0.003% HA2 GLY 40 - HN ASP- 54 24.65 +/- 1.65 0.281% * 0.0449% (0.32 1.0 0.02 0.02) = 0.000% HA2 GLY 40 - HN LEU 71 22.70 +/- 1.89 0.380% * 0.0226% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 1821 (4.84, 8.08, 120.25 ppm): 10 chemical-shift based assignments, quality = 0.457, support = 4.45, residual support = 38.1: O HA ASP- 54 - HN ASP- 54 2.57 +/- 0.21 94.146% * 99.2872% (0.46 10.0 4.45 38.12) = 99.994% kept HA ILE 79 - HN ASP- 54 9.84 +/- 1.30 2.074% * 0.1282% (0.59 1.0 0.02 0.02) = 0.003% HA THR 10 - HN ASP- 54 13.88 +/- 2.28 0.813% * 0.1535% (0.71 1.0 0.02 0.02) = 0.001% HA ILE 79 - HN LEU 71 11.84 +/- 1.57 1.104% * 0.0647% (0.30 1.0 0.02 0.02) = 0.001% HA ASP- 54 - HN LEU 71 13.85 +/- 1.87 0.781% * 0.0501% (0.23 1.0 0.02 0.02) = 0.000% HA ASN 12 - HN ASP- 54 18.38 +/- 1.79 0.303% * 0.1114% (0.51 1.0 0.02 0.02) = 0.000% HA THR 10 - HN LEU 71 18.08 +/- 1.64 0.292% * 0.0774% (0.36 1.0 0.02 0.02) = 0.000% HA ASN 12 - HN LEU 71 21.36 +/- 1.84 0.182% * 0.0562% (0.26 1.0 0.02 0.02) = 0.000% HA ASP- 83 - HN ASP- 54 22.11 +/- 1.13 0.159% * 0.0474% (0.22 1.0 0.02 0.02) = 0.000% HA ASP- 83 - HN LEU 71 22.70 +/- 1.27 0.146% * 0.0239% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 1822 (2.71, 8.28, 118.51 ppm): 4 chemical-shift based assignments, quality = 0.859, support = 2.8, residual support = 11.5: HB3 PHE 51 - HN ASP- 55 3.69 +/- 0.77 93.625% * 99.1054% (0.86 2.80 11.55) = 99.981% kept HB2 ASP- 93 - HN ASP- 55 21.63 +/- 5.88 1.753% * 0.5182% (0.63 0.02 0.02) = 0.010% HB2 TYR 5 - HN ASP- 55 12.65 +/- 1.18 4.108% * 0.1780% (0.22 0.02 0.02) = 0.008% HB2 ASP- 44 - HN ASP- 55 24.24 +/- 1.33 0.515% * 0.1984% (0.24 0.02 0.02) = 0.001% Distance limit 4.62 A violated in 0 structures by 0.08 A, kept. Peak 1823 (2.09, 8.28, 118.51 ppm): 6 chemical-shift based assignments, quality = 0.734, support = 5.27, residual support = 15.5: HG3 GLN 56 - HN ASP- 55 4.73 +/- 1.03 55.214% * 79.9213% (0.82 5.41 15.49) = 85.130% kept HB2 GLN 56 - HN ASP- 55 5.34 +/- 0.52 39.736% * 19.3766% (0.24 4.46 15.49) = 14.854% kept HB2 LEU 28 - HN ASP- 55 16.19 +/- 1.74 1.473% * 0.2708% (0.75 0.02 0.02) = 0.008% HB2 LEU 31 - HN ASP- 55 14.53 +/- 0.86 1.878% * 0.0964% (0.27 0.02 0.02) = 0.003% HB VAL 43 - HN ASP- 55 20.64 +/- 1.99 0.686% * 0.2386% (0.66 0.02 0.02) = 0.003% HB VAL 38 - HN ASP- 55 18.06 +/- 1.66 1.014% * 0.0964% (0.27 0.02 0.02) = 0.002% Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 1824 (1.92, 8.28, 118.51 ppm): 7 chemical-shift based assignments, quality = 0.859, support = 4.74, residual support = 15.5: HB3 GLN 56 - HN ASP- 55 4.29 +/- 0.50 76.967% * 98.4537% (0.86 4.74 15.49) = 99.925% kept QB GLU- 94 - HN ASP- 55 20.31 +/- 6.36 6.806% * 0.4043% (0.84 0.02 0.02) = 0.036% HB2 LEU 71 - HN ASP- 55 11.47 +/- 1.85 7.782% * 0.1429% (0.30 0.02 0.02) = 0.015% HB2 LYS+ 66 - HN ASP- 55 15.91 +/- 2.01 2.077% * 0.3757% (0.78 0.02 0.02) = 0.010% HB3 GLU- 19 - HN ASP- 55 16.28 +/- 2.56 2.023% * 0.2710% (0.56 0.02 0.02) = 0.007% HB3 LYS+ 33 - HN ASP- 55 20.23 +/- 1.03 0.854% * 0.2878% (0.60 0.02 0.02) = 0.003% QB GLU- 101 - HN ASP- 55 24.21 +/- 7.80 3.490% * 0.0646% (0.13 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1825 (1.58, 8.32, 117.31 ppm): 11 chemical-shift based assignments, quality = 0.848, support = 4.12, residual support = 63.4: HB2 LEU 57 - HN GLN 56 6.37 +/- 0.35 21.402% * 80.1526% (0.85 5.13 81.12) = 77.945% kept QD LYS+ 58 - HN GLN 56 4.98 +/- 1.23 42.530% * 8.3844% (0.91 0.50 0.94) = 16.202% kept HB3 LYS+ 58 - HN GLN 56 7.77 +/- 0.73 12.864% * 9.6162% (0.70 0.74 0.94) = 5.621% kept QG2 THR 10 - HN GLN 56 9.87 +/- 1.77 7.467% * 0.2671% (0.72 0.02 0.02) = 0.091% HB3 GLN 49 - HN GLN 56 9.35 +/- 1.02 8.314% * 0.1780% (0.48 0.02 0.02) = 0.067% HG2 ARG+ 47 - HN GLN 56 15.41 +/- 1.32 1.670% * 0.3353% (0.91 0.02 0.02) = 0.025% HG3 LYS+ 34 - HN GLN 56 18.05 +/- 2.65 1.100% * 0.3264% (0.88 0.02 0.02) = 0.016% QD LYS+ 69 - HN GLN 56 13.78 +/- 1.64 2.160% * 0.1647% (0.45 0.02 0.02) = 0.016% QD LYS+ 66 - HN GLN 56 15.46 +/- 1.42 1.462% * 0.1647% (0.45 0.02 0.02) = 0.011% HB3 LEU 37 - HN GLN 56 21.19 +/- 3.63 0.902% * 0.0843% (0.23 0.02 0.02) = 0.003% QB ARG+ 115 - HN GLN 56 49.03 +/-14.71 0.129% * 0.3264% (0.88 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 1826 (1.39, 8.32, 117.31 ppm): 7 chemical-shift based assignments, quality = 0.807, support = 0.02, residual support = 0.02: HB2 ARG+ 74 - HN GLN 56 8.85 +/- 1.16 34.867% * 23.3901% (0.90 0.02 0.02) = 45.228% kept QG2 THR 10 - HN GLN 56 9.87 +/- 1.77 28.072% * 23.4100% (0.90 0.02 0.02) = 36.445% kept QB ALA 65 - HN GLN 56 14.93 +/- 2.46 10.301% * 13.5099% (0.52 0.02 0.02) = 7.718% kept HG LEU 28 - HN GLN 56 13.24 +/- 2.48 12.988% * 8.9559% (0.34 0.02 0.02) = 6.451% kept HG3 LYS+ 66 - HN GLN 56 15.54 +/- 1.92 6.923% * 5.3126% (0.20 0.02 0.02) = 2.040% kept HG2 LYS+ 66 - HN GLN 56 16.09 +/- 2.40 6.481% * 4.7224% (0.18 0.02 0.02) = 1.697% kept QG LYS+ 119 - HN GLN 56 59.28 +/-16.41 0.368% * 20.6991% (0.80 0.02 0.02) = 0.422% kept Distance limit 5.50 A violated in 17 structures by 2.24 A, eliminated. Peak unassigned. Peak 1827 (2.30, 6.87, 113.96 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 4.7, residual support = 233.6: O HG2 GLN 56 - HE22 GLN 56 3.94 +/- 0.25 100.000% *100.0000% (0.98 10.0 4.70 233.61) = 100.000% kept Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 1828 (2.43, 8.32, 117.31 ppm): 2 chemical-shift based assignments, quality = 0.72, support = 0.02, residual support = 0.02: HG3 MET 26 - HN GLN 56 18.58 +/- 1.88 61.517% * 54.8734% (0.77 0.02 0.02) = 66.031% kept HB3 ASP- 83 - HN GLN 56 21.99 +/- 0.81 38.483% * 45.1266% (0.63 0.02 0.02) = 33.969% kept Distance limit 4.49 A violated in 20 structures by 13.04 A, eliminated. Peak unassigned. Peak 1829 (1.55, 8.83, 113.53 ppm): 11 chemical-shift based assignments, quality = 0.706, support = 6.43, residual support = 48.0: HG LEU 61 - HN THR 62 4.58 +/- 0.61 59.371% * 90.8939% (0.71 6.49 48.46) = 99.078% kept QG2 THR 10 - HN THR 62 11.37 +/- 2.01 5.924% * 7.5206% (0.75 0.51 0.02) = 0.818% kept HB3 LYS+ 58 - HN THR 62 9.96 +/- 1.19 7.167% * 0.2204% (0.56 0.02 0.02) = 0.029% QD LYS+ 69 - HN THR 62 12.70 +/- 1.21 3.319% * 0.3230% (0.81 0.02 0.02) = 0.020% HG2 ARG+ 47 - HN THR 62 11.32 +/- 3.59 9.754% * 0.0779% (0.20 0.02 0.02) = 0.014% HG3 LYS+ 34 - HN THR 62 12.14 +/- 1.62 4.635% * 0.1438% (0.36 0.02 0.02) = 0.012% HB3 LYS+ 69 - HN THR 62 15.58 +/- 1.46 1.792% * 0.3138% (0.79 0.02 0.02) = 0.010% HD3 LYS+ 20 - HN THR 62 16.26 +/- 1.97 1.790% * 0.2802% (0.71 0.02 0.02) = 0.009% QD LYS+ 58 - HN THR 62 11.08 +/- 1.68 5.704% * 0.0872% (0.22 0.02 0.02) = 0.009% QB ARG+ 115 - HN THR 62 47.20 +/-14.99 0.347% * 0.0613% (0.15 0.02 0.02) = 0.000% QD LYS+ 118 - HN THR 62 55.69 +/-15.73 0.199% * 0.0779% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1830 (1.16, 9.49, 128.40 ppm): 9 chemical-shift based assignments, quality = 0.846, support = 9.6, residual support = 170.5: HB3 LEU 57 - HN LYS+ 58 4.29 +/- 0.17 62.642% * 99.1605% (0.85 9.61 170.62) = 99.951% kept HG2 ARG+ 74 - HN LYS+ 58 11.09 +/- 1.25 4.120% * 0.2359% (0.97 0.02 0.02) = 0.016% QG2 THR 10 - HN LYS+ 58 8.77 +/- 1.07 8.497% * 0.1006% (0.41 0.02 0.02) = 0.014% HB3 LEU 68 - HN LYS+ 58 8.51 +/- 1.36 9.920% * 0.0367% (0.15 0.02 2.26) = 0.006% HG3 ARG+ 78 - HN LYS+ 58 9.25 +/- 1.31 8.156% * 0.0367% (0.15 0.02 0.02) = 0.005% QG2 THR 111 - HN LYS+ 58 36.17 +/-11.79 1.113% * 0.2333% (0.96 0.02 0.02) = 0.004% HG13 ILE 48 - HN LYS+ 58 11.26 +/- 1.13 4.099% * 0.0417% (0.17 0.02 0.02) = 0.003% QG2 THR 42 - HN LYS+ 58 16.17 +/- 1.30 1.291% * 0.0735% (0.30 0.02 0.02) = 0.002% QG LYS+ 118 - HN LYS+ 58 55.79 +/-15.58 0.161% * 0.0812% (0.33 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 1831 (4.84, 6.90, 104.17 ppm): 5 chemical-shift based assignments, quality = 0.246, support = 0.02, residual support = 0.02: HA ILE 79 - HN GLY 59 7.19 +/- 1.05 59.178% * 23.7497% (0.25 0.02 0.02) = 62.541% kept HA THR 10 - HN GLY 59 12.84 +/- 1.48 11.800% * 28.4336% (0.30 0.02 0.02) = 14.931% kept HA ASP- 54 - HN GLY 59 11.79 +/- 0.82 15.483% * 18.3938% (0.19 0.02 0.02) = 12.673% kept HA ASN 12 - HN GLY 59 14.99 +/- 1.58 8.648% * 20.6470% (0.22 0.02 0.02) = 7.945% kept HA ASP- 83 - HN GLY 59 17.00 +/- 1.09 4.891% * 8.7759% (0.09 0.02 0.02) = 1.910% kept Distance limit 5.50 A violated in 10 structures by 1.52 A, kept. Not enough support, support cutoff is 0.39 Peak unassigned. Peak 1832 (1.39, 7.66, 104.90 ppm): 7 chemical-shift based assignments, quality = 0.695, support = 0.929, residual support = 0.529: HB2 ARG+ 74 - HN GLY 72 7.35 +/- 1.01 16.853% * 66.6318% (0.87 1.16 0.80) = 65.188% kept HG LEU 28 - HN GLY 72 6.34 +/- 1.63 26.483% * 13.2153% (0.33 0.60 0.02) = 20.317% kept QB ALA 65 - HN GLY 72 8.46 +/- 1.20 11.580% * 13.9421% (0.50 0.42 0.02) = 9.372% kept HG3 LYS+ 66 - HN GLY 72 6.18 +/- 0.88 23.750% * 2.1454% (0.20 0.17 0.02) = 2.958% kept HG2 LYS+ 66 - HN GLY 72 6.99 +/- 0.85 16.897% * 1.9071% (0.18 0.17 0.02) = 1.871% kept QG2 THR 10 - HN GLY 72 11.65 +/- 1.33 4.336% * 1.1455% (0.87 0.02 0.02) = 0.288% kept QG LYS+ 119 - HN GLY 72 59.83 +/-17.36 0.100% * 1.0129% (0.77 0.02 0.02) = 0.006% Distance limit 5.46 A violated in 0 structures by 0.01 A, kept. Peak 1833 (1.26, 7.66, 104.90 ppm): 9 chemical-shift based assignments, quality = 0.842, support = 1.85, residual support = 5.19: HG LEU 50 - HN GLY 72 5.63 +/- 0.84 36.582% * 51.0904% (0.89 2.12 7.24) = 69.134% kept HG LEU 31 - HN GLY 72 7.07 +/- 1.30 20.442% * 32.0920% (0.82 1.44 0.68) = 24.266% kept HG13 ILE 79 - HN GLY 72 9.64 +/- 2.10 9.175% * 9.5912% (0.61 0.58 0.02) = 3.255% kept HB3 LEU 31 - HN GLY 72 7.98 +/- 1.09 14.682% * 5.8507% (0.30 0.71 0.68) = 3.178% kept HB3 LEU 61 - HN GLY 72 11.54 +/- 2.69 10.095% * 0.2170% (0.40 0.02 0.02) = 0.081% QG2 THR 10 - HN GLY 72 11.65 +/- 1.33 4.377% * 0.3483% (0.64 0.02 0.02) = 0.056% QG LYS+ 21 - HN GLY 72 12.99 +/- 0.75 3.334% * 0.1078% (0.20 0.02 0.02) = 0.013% QG LYS+ 99 - HN GLY 72 23.78 +/- 6.85 1.009% * 0.3325% (0.61 0.02 0.02) = 0.012% QB ALA 116 - HN GLY 72 48.03 +/-15.27 0.304% * 0.3700% (0.68 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.15 A, kept. Peak 1834 (2.52, 7.99, 118.10 ppm): 4 chemical-shift based assignments, quality = 0.231, support = 4.7, residual support = 14.1: HB3 ASP- 63 - HN ALA 65 3.98 +/- 0.64 89.015% * 88.8691% (0.23 4.75 14.29) = 98.936% kept HB3 ASP- 30 - HN ALA 65 9.58 +/- 0.97 8.138% * 10.2356% (0.27 0.47 0.18) = 1.042% kept QB MET 96 - HN ALA 65 24.14 +/- 7.12 2.393% * 0.6975% (0.43 0.02 0.02) = 0.021% HB2 ASP- 90 - HN ALA 65 25.78 +/- 4.10 0.455% * 0.1979% (0.12 0.02 0.02) = 0.001% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 1835 (0.51, 7.99, 118.10 ppm): 1 chemical-shift based assignment, quality = 0.423, support = 4.27, residual support = 4.27: QD1 LEU 28 - HN ALA 65 3.46 +/- 0.96 100.000% *100.0000% (0.42 4.27 4.27) = 100.000% kept Distance limit 5.49 A violated in 0 structures by 0.00 A, kept. Peak 1836 (0.84, 7.99, 118.10 ppm): 11 chemical-shift based assignments, quality = 0.335, support = 0.966, residual support = 1.52: HG LEU 71 - HN ALA 65 5.39 +/- 0.86 50.805% * 82.8130% (0.33 0.98 1.54) = 98.226% kept QD1 LEU 68 - HN ALA 65 8.86 +/- 0.95 12.952% * 1.6843% (0.33 0.02 0.02) = 0.509% kept QG2 VAL 39 - HN ALA 65 15.27 +/- 3.01 4.937% * 2.2039% (0.44 0.02 0.02) = 0.254% kept QG2 ILE 79 - HN ALA 65 12.62 +/- 2.14 4.985% * 1.9766% (0.39 0.02 0.02) = 0.230% kept QD1 LEU 50 - HN ALA 65 9.95 +/- 1.21 9.828% * 0.8272% (0.16 0.02 0.02) = 0.190% kept QD2 LEU 37 - HN ALA 65 14.47 +/- 1.73 3.221% * 1.5139% (0.30 0.02 0.02) = 0.114% kept QG2 ILE 9 - HN ALA 65 17.27 +/- 2.42 2.196% * 2.1990% (0.44 0.02 0.02) = 0.113% kept QG2 VAL 84 - HN ALA 65 16.12 +/- 1.68 2.358% * 2.0345% (0.40 0.02 0.02) = 0.112% kept QD1 ILE 9 - HN ALA 65 17.22 +/- 2.50 2.079% * 2.1270% (0.42 0.02 0.02) = 0.103% kept QG1 VAL 84 - HN ALA 65 16.92 +/- 1.95 2.002% * 2.1844% (0.43 0.02 0.02) = 0.102% kept QD1 LEU 7 - HN ALA 65 12.74 +/- 1.54 4.636% * 0.4362% (0.09 0.02 0.02) = 0.047% Distance limit 5.50 A violated in 0 structures by 0.20 A, kept. Peak 1837 (3.84, 8.18, 110.89 ppm): 18 chemical-shift based assignments, quality = 0.347, support = 4.02, residual support = 20.4: O HA1 GLY 64 - HN GLY 64 2.73 +/- 0.20 82.920% * 98.2165% (0.35 10.0 4.02 20.43) = 99.978% kept QB SER 103 - HN GLY 86 22.14 +/- 8.12 3.030% * 0.2756% (0.97 1.0 0.02 0.02) = 0.010% HB THR 41 - HN GLY 86 11.05 +/- 3.11 2.443% * 0.0942% (0.33 1.0 0.02 0.02) = 0.003% HD2 PRO 17 - HN GLY 64 23.78 +/- 4.80 1.765% * 0.1062% (0.37 1.0 0.02 0.02) = 0.002% QB SER 95 - HN GLY 64 22.01 +/- 7.57 2.763% * 0.0363% (0.13 1.0 0.02 0.02) = 0.001% HD2 PRO 17 - HN GLY 86 18.30 +/- 2.34 0.356% * 0.2756% (0.97 1.0 0.02 0.02) = 0.001% HA LEU 31 - HN GLY 64 9.46 +/- 1.02 2.442% * 0.0296% (0.10 1.0 0.02 0.02) = 0.001% HA VAL 39 - HN GLY 86 14.16 +/- 2.82 0.882% * 0.0768% (0.27 1.0 0.02 0.02) = 0.001% QB SER 95 - HN GLY 86 17.22 +/- 3.73 0.643% * 0.0942% (0.33 1.0 0.02 0.02) = 0.001% HA1 GLY 64 - HN GLY 86 22.62 +/- 1.70 0.157% * 0.2550% (0.90 1.0 0.02 0.02) = 0.000% QB SER 103 - HN GLY 64 25.98 +/- 7.49 0.314% * 0.1062% (0.37 1.0 0.02 0.02) = 0.000% HA VAL 39 - HN GLY 64 16.59 +/- 3.18 0.737% * 0.0296% (0.10 1.0 0.02 0.02) = 0.000% HA LEU 31 - HN GLY 86 19.52 +/- 1.25 0.250% * 0.0768% (0.27 1.0 0.02 0.02) = 0.000% HB THR 41 - HN GLY 64 17.19 +/- 2.87 0.514% * 0.0363% (0.13 1.0 0.02 0.02) = 0.000% HA1 GLY 108 - HN GLY 86 34.07 +/-12.58 0.390% * 0.0426% (0.15 1.0 0.02 0.02) = 0.000% QB SER 113 - HN GLY 86 41.38 +/-12.28 0.066% * 0.1676% (0.59 1.0 0.02 0.02) = 0.000% QB SER 113 - HN GLY 64 43.83 +/-14.64 0.154% * 0.0645% (0.23 1.0 0.02 0.02) = 0.000% HA1 GLY 108 - HN GLY 64 37.59 +/-12.85 0.175% * 0.0164% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 1838 (0.13, 8.24, 118.83 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 7.62, residual support = 22.7: QD2 LEU 57 - HN ASP- 52 5.16 +/- 0.42 100.000% *100.0000% (0.99 7.62 22.66) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.06 A, kept. Peak 1839 (3.52, 7.38, 119.16 ppm): 1 chemical-shift based assignment, quality = 0.913, support = 3.33, residual support = 6.83: HA2 GLY 64 - HN LYS+ 66 3.87 +/- 0.30 100.000% *100.0000% (0.91 3.33 6.83) = 100.000% kept Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 1840 (0.51, 7.38, 119.16 ppm): 1 chemical-shift based assignment, quality = 0.954, support = 3.13, residual support = 6.73: QD1 LEU 28 - HN LYS+ 66 3.80 +/- 0.95 100.000% *100.0000% (0.95 3.13 6.73) = 100.000% kept Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 1841 (1.06, 8.69, 114.78 ppm): 4 chemical-shift based assignments, quality = 0.474, support = 8.38, residual support = 33.4: QD2 LEU 71 - HN SER 67 3.77 +/- 1.07 84.241% * 99.5011% (0.47 8.38 33.40) = 99.962% kept HB3 LEU 50 - HN SER 67 9.30 +/- 1.47 10.647% * 0.2374% (0.47 0.02 0.10) = 0.030% QB ALA 81 - HN SER 67 14.55 +/- 1.30 2.626% * 0.2096% (0.42 0.02 0.02) = 0.007% QG2 THR 10 - HN SER 67 14.33 +/- 1.28 2.486% * 0.0519% (0.10 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1842 (0.83, 8.69, 114.78 ppm): 10 chemical-shift based assignments, quality = 0.449, support = 7.88, residual support = 33.1: HG LEU 71 - HN SER 67 3.80 +/- 0.70 55.330% * 86.9402% (0.47 8.07 33.40) = 93.351% kept QD1 LEU 68 - HN SER 67 5.29 +/- 1.14 28.235% * 12.0511% (0.10 5.35 29.12) = 6.603% kept QD2 LEU 61 - HN SER 67 10.68 +/- 2.61 8.716% * 0.1474% (0.32 0.02 0.02) = 0.025% QG2 ILE 79 - HN SER 67 11.72 +/- 1.92 2.845% * 0.1903% (0.42 0.02 0.02) = 0.011% QG2 VAL 84 - HN SER 67 17.86 +/- 0.70 0.631% * 0.1824% (0.40 0.02 0.02) = 0.002% QG2 VAL 39 - HN SER 67 16.89 +/- 2.41 0.831% * 0.1290% (0.28 0.02 0.02) = 0.002% QG2 ILE 9 - HN SER 67 16.06 +/- 1.80 0.892% * 0.1199% (0.26 0.02 0.02) = 0.002% QD1 ILE 9 - HN SER 67 16.09 +/- 1.82 1.039% * 0.0937% (0.21 0.02 0.02) = 0.002% QG1 VAL 84 - HN SER 67 19.00 +/- 1.00 0.542% * 0.1109% (0.24 0.02 0.02) = 0.001% QD2 LEU 37 - HN SER 67 15.63 +/- 1.52 0.939% * 0.0352% (0.08 0.02 0.02) = 0.001% Distance limit 5.49 A violated in 0 structures by 0.00 A, kept. Peak 1843 (0.60, 8.69, 114.78 ppm): 3 chemical-shift based assignments, quality = 0.419, support = 4.84, residual support = 29.1: QD2 LEU 68 - HN SER 67 5.70 +/- 0.88 56.060% * 99.3441% (0.42 4.86 29.12) = 99.779% kept QD1 LEU 35 - HN SER 67 9.90 +/- 1.62 15.441% * 0.4888% (0.50 0.02 0.02) = 0.135% kept QB ALA 24 - HN SER 67 7.69 +/- 0.89 28.499% * 0.1671% (0.17 0.02 0.02) = 0.085% Distance limit 5.50 A violated in 0 structures by 0.39 A, kept. Peak 1844 (2.93, 8.49, 117.89 ppm): 12 chemical-shift based assignments, quality = 0.491, support = 2.78, residual support = 26.3: HG2 MET 26 - HN LEU 68 5.57 +/- 0.69 26.751% * 38.2507% (0.42 3.09 39.84) = 52.974% kept HB2 ASP- 70 - HN LEU 68 6.41 +/- 0.49 17.341% * 44.1170% (0.53 2.82 12.71) = 39.607% kept HE3 LYS+ 58 - HN LEU 68 9.64 +/- 2.65 10.968% * 10.5826% (0.84 0.43 2.26) = 6.009% kept HB2 PHE 51 - HN LEU 68 11.19 +/- 1.20 3.341% * 4.3358% (0.64 0.23 0.02) = 0.750% kept HB2 ASP- 30 - HN LEU 68 6.58 +/- 1.23 19.054% * 0.3130% (0.53 0.02 0.90) = 0.309% kept HB2 ASP- 63 - HN LEU 68 9.44 +/- 1.51 7.638% * 0.3130% (0.53 0.02 0.02) = 0.124% kept HE2 LYS+ 33 - HN LEU 68 12.47 +/- 1.62 2.746% * 0.4958% (0.84 0.02 0.02) = 0.070% HD3 ARG+ 74 - HN LEU 68 9.68 +/- 1.91 7.809% * 0.1706% (0.29 0.02 0.02) = 0.069% HD3 LYS+ 33 - HN LEU 68 13.31 +/- 1.72 2.218% * 0.4958% (0.84 0.02 0.02) = 0.057% HB3 PHE 16 - HN LEU 68 22.64 +/- 3.04 0.730% * 0.3797% (0.64 0.02 0.02) = 0.014% HB2 ASP- 55 - HN LEU 68 16.39 +/- 1.02 0.998% * 0.1886% (0.32 0.02 0.02) = 0.010% HB3 TYR 107 - HN LEU 68 36.18 +/-12.55 0.405% * 0.3576% (0.61 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1845 (1.79, 8.49, 117.89 ppm): 6 chemical-shift based assignments, quality = 0.713, support = 2.01, residual support = 2.77: HB3 LYS+ 66 - HN LEU 68 7.38 +/- 0.57 24.242% * 75.3694% (0.84 2.29 3.03) = 69.368% kept HB3 LYS+ 58 - HN LEU 68 6.96 +/- 2.24 34.738% * 22.5761% (0.41 1.41 2.26) = 29.775% kept QB GLU- 3 - HN LEU 68 8.77 +/- 0.88 14.993% * 0.7353% (0.94 0.02 0.02) = 0.419% kept HB2 LEU 61 - HN LEU 68 11.11 +/- 2.59 14.744% * 0.5051% (0.64 0.02 0.02) = 0.283% kept HD2 LYS+ 20 - HN LEU 68 13.27 +/- 1.60 4.541% * 0.6378% (0.81 0.02 0.02) = 0.110% kept QG2 THR 10 - HN LEU 68 11.64 +/- 1.33 6.742% * 0.1764% (0.23 0.02 0.02) = 0.045% Distance limit 5.50 A violated in 0 structures by 0.27 A, kept. Peak 1846 (1.92, 8.49, 117.89 ppm): 7 chemical-shift based assignments, quality = 0.556, support = 3.39, residual support = 19.8: HB2 LEU 71 - HN LEU 68 4.25 +/- 0.85 59.289% * 29.9927% (0.32 3.61 33.86) = 54.472% kept HB2 LYS+ 66 - HN LEU 68 6.34 +/- 0.62 21.654% * 68.3303% (0.84 3.13 3.03) = 45.324% kept HB3 GLU- 19 - HN LEU 68 16.40 +/- 3.33 9.222% * 0.3150% (0.61 0.02 0.02) = 0.089% HB3 LYS+ 33 - HN LEU 68 10.89 +/- 1.10 4.488% * 0.3344% (0.64 0.02 0.02) = 0.046% HB3 GLN 56 - HN LEU 68 13.26 +/- 1.91 3.011% * 0.4826% (0.93 0.02 0.02) = 0.045% QB GLU- 94 - HN LEU 68 23.35 +/- 6.27 1.564% * 0.4699% (0.91 0.02 0.02) = 0.023% QB GLU- 101 - HN LEU 68 25.47 +/- 7.13 0.772% * 0.0751% (0.14 0.02 0.02) = 0.002% Distance limit 5.30 A violated in 0 structures by 0.02 A, kept. Peak 1847 (1.57, 8.49, 117.89 ppm): 13 chemical-shift based assignments, quality = 0.64, support = 3.46, residual support = 33.2: QD LYS+ 69 - HN LEU 68 5.39 +/- 0.86 22.921% * 43.8909% (0.75 4.23 45.41) = 56.926% kept HB3 LYS+ 69 - HN LEU 68 5.86 +/- 0.30 17.947% * 14.4687% (0.29 3.62 45.41) = 14.693% kept HB3 LYS+ 58 - HN LEU 68 6.96 +/- 2.24 15.594% * 13.1677% (0.68 1.41 2.26) = 11.619% kept QD LYS+ 58 - HN LEU 68 7.87 +/- 2.08 10.037% * 16.7691% (0.78 1.55 2.26) = 9.524% kept QD LYS+ 66 - HN LEU 68 6.42 +/- 0.82 14.303% * 8.5106% (0.21 2.95 3.03) = 6.888% kept HB2 LEU 57 - HN LEU 68 12.92 +/- 1.56 1.759% * 2.1575% (0.61 0.26 0.02) = 0.215% kept HG3 LYS+ 34 - HN LEU 68 10.68 +/- 1.80 4.171% * 0.2501% (0.91 0.02 0.02) = 0.059% QG2 THR 10 - HN LEU 68 11.64 +/- 1.33 2.811% * 0.2099% (0.76 0.02 0.02) = 0.033% HG LEU 61 - HN LEU 68 11.67 +/- 3.03 5.664% * 0.0577% (0.21 0.02 0.02) = 0.018% HG2 ARG+ 47 - HN LEU 68 16.86 +/- 1.24 0.748% * 0.2075% (0.75 0.02 0.02) = 0.009% HB3 GLN 49 - HN LEU 68 11.86 +/- 0.89 2.185% * 0.0646% (0.23 0.02 0.02) = 0.008% HD3 LYS+ 20 - HN LEU 68 13.73 +/- 1.87 1.692% * 0.0577% (0.21 0.02 0.02) = 0.006% QB ARG+ 115 - HN LEU 68 48.85 +/-16.04 0.168% * 0.1881% (0.68 0.02 0.02) = 0.002% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 1848 (4.67, 8.45, 118.33 ppm): 6 chemical-shift based assignments, quality = 0.754, support = 4.86, residual support = 29.6: HA SER 67 - HN LYS+ 69 4.31 +/- 0.30 71.404% * 98.5085% (0.76 4.87 29.65) = 99.882% kept HA SER 27 - HN LYS+ 69 6.54 +/- 0.68 22.539% * 0.2787% (0.52 0.02 0.02) = 0.089% HA LEU 61 - HN LYS+ 69 13.43 +/- 2.14 2.880% * 0.4049% (0.76 0.02 0.02) = 0.017% HA MET 18 - HN LYS+ 69 19.01 +/- 2.48 1.222% * 0.4242% (0.79 0.02 0.02) = 0.007% HA ARG+ 47 - HN LYS+ 69 18.21 +/- 0.82 0.992% * 0.2787% (0.52 0.02 0.02) = 0.004% HA PRO 17 - HN LYS+ 69 18.90 +/- 2.01 0.962% * 0.1048% (0.20 0.02 0.02) = 0.001% Distance limit 4.60 A violated in 0 structures by 0.01 A, kept. Peak 1849 (5.30, 8.45, 118.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1850 (1.42, 8.26, 123.21 ppm): 8 chemical-shift based assignments, quality = 0.65, support = 5.08, residual support = 14.0: HG3 LYS+ 66 - HN ASP- 70 3.00 +/- 0.63 57.460% * 43.5166% (0.65 4.96 14.13) = 62.742% kept HG2 LYS+ 66 - HN ASP- 70 3.90 +/- 0.62 30.808% * 46.8545% (0.65 5.40 14.13) = 36.221% kept QB ALA 65 - HN ASP- 70 7.28 +/- 0.74 4.469% * 9.0402% (0.57 1.18 0.12) = 1.014% kept HG2 LYS+ 58 - HN ASP- 70 9.01 +/- 2.27 3.728% * 0.1633% (0.61 0.02 0.02) = 0.015% HB2 ARG+ 74 - HN ASP- 70 9.64 +/- 1.15 2.436% * 0.0664% (0.25 0.02 0.02) = 0.004% QG2 THR 10 - HN ASP- 70 14.16 +/- 1.20 0.614% * 0.1763% (0.66 0.02 0.02) = 0.003% QB ALA 13 - HN ASP- 70 22.09 +/- 1.90 0.175% * 0.1477% (0.55 0.02 0.02) = 0.001% HG13 ILE 9 - HN ASP- 70 19.24 +/- 1.91 0.309% * 0.0350% (0.13 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 1851 (1.25, 8.26, 123.21 ppm): 8 chemical-shift based assignments, quality = 0.563, support = 0.02, residual support = 0.02: HG LEU 31 - HN ASP- 70 8.59 +/- 1.02 29.587% * 21.4428% (0.65 0.02 0.02) = 36.532% kept HG LEU 50 - HN ASP- 70 8.27 +/- 0.89 33.233% * 18.9759% (0.57 0.02 0.02) = 36.312% kept HB3 LEU 61 - HN ASP- 70 13.15 +/- 2.74 14.674% * 17.5169% (0.53 0.02 0.02) = 14.800% kept QG2 THR 10 - HN ASP- 70 14.16 +/- 1.20 6.763% * 15.1861% (0.46 0.02 0.02) = 5.914% kept HG13 ILE 79 - HN ASP- 70 12.53 +/- 2.14 10.979% * 7.4621% (0.22 0.02 0.02) = 4.717% kept QG LYS+ 99 - HN ASP- 70 25.52 +/- 6.97 2.208% * 7.4621% (0.22 0.02 0.02) = 0.949% kept QB ALA 116 - HN ASP- 70 48.89 +/-15.45 0.978% * 8.9935% (0.27 0.02 0.02) = 0.507% kept QG2 THR 85 - HN ASP- 70 22.92 +/- 0.86 1.577% * 2.9606% (0.09 0.02 0.02) = 0.269% kept Distance limit 4.32 A violated in 20 structures by 2.85 A, eliminated. Peak unassigned. Peak 1852 (1.08, 8.26, 123.21 ppm): 7 chemical-shift based assignments, quality = 0.247, support = 7.2, residual support = 75.3: QD2 LEU 71 - HN ASP- 70 4.47 +/- 0.88 71.937% * 98.2706% (0.25 7.21 75.38) = 99.883% kept HB3 LEU 50 - HN ASP- 70 9.24 +/- 1.43 13.497% * 0.2726% (0.25 0.02 0.02) = 0.052% HG3 LYS+ 32 - HN ASP- 70 11.73 +/- 1.12 5.738% * 0.3256% (0.30 0.02 0.02) = 0.026% QB ALA 81 - HN ASP- 70 14.87 +/- 1.24 2.669% * 0.6514% (0.59 0.02 0.02) = 0.025% QG2 THR 10 - HN ASP- 70 14.16 +/- 1.20 3.062% * 0.1714% (0.16 0.02 0.02) = 0.007% HG3 LYS+ 20 - HN ASP- 70 16.89 +/- 1.83 1.918% * 0.1272% (0.12 0.02 0.02) = 0.003% QG2 THR 11 - HN ASP- 70 19.25 +/- 1.27 1.179% * 0.1811% (0.16 0.02 0.02) = 0.003% Distance limit 5.33 A violated in 0 structures by 0.02 A, kept. Peak 1853 (0.85, 8.26, 123.21 ppm): 11 chemical-shift based assignments, quality = 0.483, support = 5.52, residual support = 40.3: QD1 LEU 68 - HN ASP- 70 5.17 +/- 0.90 33.116% * 51.4144% (0.65 4.31 12.71) = 51.990% kept HG LEU 71 - HN ASP- 70 4.89 +/- 0.58 36.777% * 39.8108% (0.30 7.29 75.38) = 44.708% kept QD1 LEU 50 - HN ASP- 70 7.24 +/- 1.02 14.595% * 7.2396% (0.45 0.87 0.02) = 3.226% kept QD1 LEU 7 - HN ASP- 70 9.34 +/- 0.80 5.743% * 0.1093% (0.30 0.02 0.02) = 0.019% QG2 ILE 79 - HN ASP- 70 11.66 +/- 1.86 3.717% * 0.1478% (0.40 0.02 0.02) = 0.017% QD1 ILE 9 - HN ASP- 70 15.86 +/- 2.04 1.482% * 0.2352% (0.64 0.02 0.02) = 0.011% QG2 ILE 9 - HN ASP- 70 15.75 +/- 1.93 1.315% * 0.2185% (0.59 0.02 0.02) = 0.009% QD2 LEU 37 - HN ASP- 70 16.54 +/- 1.56 1.056% * 0.2305% (0.62 0.02 0.02) = 0.007% QG2 VAL 39 - HN ASP- 70 17.69 +/- 2.05 0.898% * 0.2114% (0.57 0.02 0.02) = 0.006% QG1 VAL 84 - HN ASP- 70 19.71 +/- 1.11 0.598% * 0.2249% (0.61 0.02 0.02) = 0.004% QG2 VAL 84 - HN ASP- 70 18.46 +/- 0.83 0.704% * 0.1576% (0.43 0.02 0.02) = 0.003% Distance limit 4.97 A violated in 0 structures by 0.03 A, kept. Peak 1854 (0.63, 8.26, 123.21 ppm): 3 chemical-shift based assignments, quality = 0.653, support = 2.88, residual support = 4.27: QB ALA 24 - HN ASP- 70 6.77 +/- 0.88 67.663% * 99.6877% (0.65 2.88 4.27) = 99.921% kept QD1 LEU 35 - HN ASP- 70 10.51 +/- 1.46 23.725% * 0.1741% (0.16 0.02 0.02) = 0.061% QD1 ILE 48 - HN ASP- 70 13.99 +/- 0.86 8.612% * 0.1382% (0.13 0.02 0.02) = 0.018% Distance limit 5.09 A violated in 12 structures by 1.72 A, kept. Peak 1855 (3.59, 8.26, 123.21 ppm): 4 chemical-shift based assignments, quality = 0.456, support = 2.32, residual support = 2.56: HA2 GLY 25 - HN ASP- 70 4.31 +/- 1.12 68.371% * 28.8881% (0.35 1.89 0.94) = 51.306% kept HA ALA 24 - HN ASP- 70 6.77 +/- 0.72 26.592% * 70.4468% (0.57 2.79 4.27) = 48.662% kept HA LYS+ 32 - HN ASP- 70 12.35 +/- 1.10 4.224% * 0.1987% (0.22 0.02 0.02) = 0.022% HD3 PRO 17 - HN ASP- 70 22.89 +/- 2.95 0.813% * 0.4664% (0.53 0.02 0.02) = 0.010% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1856 (2.63, 8.45, 118.33 ppm): 9 chemical-shift based assignments, quality = 0.951, support = 5.06, residual support = 54.8: HB3 ASP- 70 - HN LYS+ 69 5.57 +/- 0.29 62.051% * 94.0376% (0.95 5.08 55.08) = 99.541% kept HB3 ASP- 6 - HN LYS+ 69 13.40 +/- 0.55 4.566% * 4.6246% (0.41 0.59 0.02) = 0.360% kept QB ASN 29 - HN LYS+ 69 10.56 +/- 0.95 10.238% * 0.1868% (0.48 0.02 0.02) = 0.033% HE2 LYS+ 32 - HN LYS+ 69 13.52 +/- 1.68 5.092% * 0.3543% (0.91 0.02 0.02) = 0.031% HB3 ASP- 75 - HN LYS+ 69 10.17 +/- 0.69 10.766% * 0.0760% (0.20 0.02 0.02) = 0.014% QB MET 102 - HN LYS+ 69 27.55 +/- 7.85 1.225% * 0.3631% (0.93 0.02 0.02) = 0.008% QB ASP- 105 - HN LYS+ 69 29.39 +/-10.54 3.518% * 0.1185% (0.30 0.02 0.02) = 0.007% QE LYS+ 99 - HN LYS+ 69 25.74 +/- 7.58 1.924% * 0.1721% (0.44 0.02 0.02) = 0.006% QB ASP- 112 - HN LYS+ 69 43.34 +/-14.29 0.620% * 0.0672% (0.17 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.15 A, kept. Peak 1857 (1.25, 8.45, 118.33 ppm): 8 chemical-shift based assignments, quality = 0.857, support = 0.02, residual support = 0.255: HG LEU 31 - HN LYS+ 69 7.22 +/- 0.92 35.827% * 21.4428% (0.97 0.02 0.02) = 43.615% kept HG LEU 50 - HN LYS+ 69 7.44 +/- 0.91 33.381% * 18.9759% (0.86 0.02 0.67) = 35.963% kept HB3 LEU 61 - HN LYS+ 69 13.77 +/- 2.48 8.574% * 17.5169% (0.79 0.02 0.02) = 8.527% kept QG2 THR 10 - HN LYS+ 69 13.27 +/- 1.05 6.177% * 15.1861% (0.69 0.02 0.02) = 5.325% kept HG13 ILE 79 - HN LYS+ 69 11.23 +/- 2.13 11.698% * 7.4621% (0.34 0.02 0.02) = 4.956% kept QG LYS+ 99 - HN LYS+ 69 25.37 +/- 7.03 2.007% * 7.4621% (0.34 0.02 0.02) = 0.850% kept QB ALA 116 - HN LYS+ 69 48.67 +/-15.52 1.079% * 8.9935% (0.41 0.02 0.02) = 0.551% kept QG2 THR 85 - HN LYS+ 69 22.37 +/- 0.70 1.256% * 2.9606% (0.13 0.02 0.02) = 0.211% kept Distance limit 4.29 A violated in 16 structures by 2.02 A, eliminated. Peak unassigned. Peak 1858 (1.40, 7.70, 120.47 ppm): 9 chemical-shift based assignments, quality = 0.852, support = 3.93, residual support = 8.66: HB2 ARG+ 74 - HN VAL 73 5.27 +/- 0.60 30.204% * 94.0718% (0.87 4.06 8.95) = 96.732% kept HG2 LYS+ 58 - HN VAL 73 5.43 +/- 1.22 30.612% * 2.5250% (0.31 0.30 0.02) = 2.631% kept QB ALA 65 - HN VAL 73 10.61 +/- 1.35 4.623% * 1.7163% (0.80 0.08 0.02) = 0.270% kept HG LEU 28 - HN VAL 73 7.81 +/- 1.63 13.074% * 0.3439% (0.14 0.09 0.02) = 0.153% kept QG2 THR 10 - HN VAL 73 10.04 +/- 1.69 5.471% * 0.4844% (0.91 0.02 0.02) = 0.090% HG3 LYS+ 66 - HN VAL 73 8.75 +/- 1.50 8.960% * 0.2387% (0.45 0.02 0.02) = 0.073% HG2 LYS+ 66 - HN VAL 73 9.63 +/- 1.47 6.104% * 0.2199% (0.41 0.02 0.02) = 0.046% QB ALA 13 - HN VAL 73 18.01 +/- 2.29 0.893% * 0.1223% (0.23 0.02 0.02) = 0.004% QG LYS+ 119 - HN VAL 73 59.72 +/-17.38 0.057% * 0.2777% (0.52 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1859 (1.27, 7.70, 120.47 ppm): 11 chemical-shift based assignments, quality = 0.753, support = 1.4, residual support = 2.55: HG LEU 50 - HN VAL 73 4.79 +/- 1.31 37.051% * 51.9652% (0.77 1.70 2.90) = 71.865% kept HG13 ILE 79 - HN VAL 73 7.38 +/- 2.62 19.365% * 17.4519% (0.87 0.50 2.38) = 12.614% kept HG LEU 31 - HN VAL 73 6.73 +/- 1.55 15.864% * 20.9960% (0.59 0.89 1.13) = 12.432% kept HB3 LEU 31 - HN VAL 73 7.92 +/- 1.27 11.283% * 6.8266% (0.59 0.29 1.13) = 2.875% kept QG2 THR 10 - HN VAL 73 10.04 +/- 1.69 4.712% * 0.5426% (0.68 0.02 0.02) = 0.095% QG LYS+ 21 - HN VAL 73 11.40 +/- 0.73 3.262% * 0.3561% (0.45 0.02 0.02) = 0.043% QG LYS+ 99 - HN VAL 73 23.43 +/- 6.71 1.123% * 0.6921% (0.87 0.02 0.02) = 0.029% HB3 LEU 61 - HN VAL 73 12.16 +/- 2.84 4.312% * 0.1448% (0.18 0.02 0.02) = 0.023% HG12 ILE 48 - HN VAL 73 13.20 +/- 1.71 2.343% * 0.1448% (0.18 0.02 0.02) = 0.013% QB ALA 116 - HN VAL 73 47.94 +/-15.18 0.235% * 0.7171% (0.90 0.02 0.02) = 0.006% QG LYS+ 92 - HN VAL 73 22.27 +/- 4.35 0.449% * 0.1629% (0.20 0.02 0.02) = 0.003% Distance limit 5.07 A violated in 0 structures by 0.07 A, kept. Peak 1860 (3.13, 7.66, 104.90 ppm): 2 chemical-shift based assignments, quality = 0.398, support = 3.48, residual support = 17.6: HA VAL 73 - HN GLY 72 5.02 +/- 0.63 98.004% * 98.8022% (0.40 3.48 17.56) = 99.975% kept HB2 PHE 16 - HN GLY 72 21.48 +/- 2.77 1.996% * 1.1978% (0.84 0.02 0.02) = 0.025% Distance limit 5.50 A violated in 0 structures by 0.07 A, kept. Peak 1861 (2.91, 7.66, 104.90 ppm): 8 chemical-shift based assignments, quality = 0.78, support = 6.01, residual support = 29.0: HB2 ASP- 70 - HN GLY 72 5.39 +/- 0.44 48.774% * 75.0132% (0.77 6.59 32.28) = 89.511% kept HD3 ARG+ 74 - HN GLY 72 8.28 +/- 1.71 20.209% * 16.3934% (0.89 1.25 0.80) = 8.105% kept HB2 ASP- 63 - HN GLY 72 9.37 +/- 1.84 14.249% * 5.3388% (0.77 0.47 0.02) = 1.861% kept HB2 ASP- 30 - HN GLY 72 10.43 +/- 1.08 7.645% * 2.5506% (0.77 0.22 0.02) = 0.477% kept HB2 ASP- 54 - HN GLY 72 12.67 +/- 1.86 4.769% * 0.2354% (0.80 0.02 0.02) = 0.027% HE3 LYS+ 33 - HN GLY 72 15.08 +/- 1.15 2.298% * 0.2276% (0.77 0.02 0.02) = 0.013% HB3 PHE 16 - HN GLY 72 22.42 +/- 3.13 0.952% * 0.2006% (0.68 0.02 0.02) = 0.005% HB3 TYR 100 - HN GLY 72 26.59 +/- 7.86 1.105% * 0.0405% (0.14 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 1862 (2.64, 7.66, 104.90 ppm): 6 chemical-shift based assignments, quality = 0.645, support = 5.95, residual support = 32.1: HB3 ASP- 70 - HN GLY 72 5.47 +/- 0.41 74.909% * 93.9765% (0.65 5.98 32.28) = 99.467% kept HE2 LYS+ 32 - HN GLY 72 13.42 +/- 1.79 6.375% * 3.8834% (0.71 0.22 0.02) = 0.350% kept HB2 ASP- 75 - HN GLY 72 11.84 +/- 0.96 8.154% * 1.1069% (0.25 0.18 0.02) = 0.128% kept QB ASP- 105 - HN GLY 72 28.21 +/-10.44 7.928% * 0.3882% (0.80 0.02 0.02) = 0.043% QB MET 102 - HN GLY 72 26.10 +/- 7.71 1.472% * 0.3308% (0.68 0.02 0.02) = 0.007% QB ASP- 112 - HN GLY 72 42.49 +/-14.21 1.163% * 0.3143% (0.65 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.14 A, kept. Peak 1863 (2.64, 8.09, 120.34 ppm): 18 chemical-shift based assignments, quality = 0.668, support = 7.56, residual support = 75.3: HB3 ASP- 70 - HN LEU 71 3.49 +/- 0.42 72.350% * 97.3476% (0.67 7.56 75.38) = 99.938% kept QB ASP- 105 - HN ASP- 54 28.74 +/-10.23 7.456% * 0.2330% (0.60 0.02 0.02) = 0.025% HE2 LYS+ 32 - HN LEU 71 13.04 +/- 1.63 2.003% * 0.2840% (0.74 0.02 0.22) = 0.008% QB MET 102 - HN ASP- 54 25.67 +/- 8.73 2.484% * 0.1986% (0.52 0.02 0.02) = 0.007% QB ASP- 105 - HN LEU 71 28.74 +/-10.07 1.060% * 0.3181% (0.83 0.02 0.02) = 0.005% HB3 ASP- 70 - HN ASP- 54 14.35 +/- 1.95 1.446% * 0.1887% (0.49 0.02 0.02) = 0.004% HB2 ASP- 75 - HN ASP- 54 11.87 +/- 1.68 2.330% * 0.0722% (0.19 0.02 0.02) = 0.002% HB2 ASP- 75 - HN LEU 71 13.34 +/- 0.81 1.452% * 0.0986% (0.26 0.02 0.02) = 0.002% HB2 ASP- 75 - HN GLU- 8 9.22 +/- 1.01 4.806% * 0.0221% (0.06 0.02 0.02) = 0.002% HE2 LYS+ 32 - HN ASP- 54 19.68 +/- 1.87 0.494% * 0.2081% (0.54 0.02 0.02) = 0.001% QB ASP- 112 - HN LEU 71 42.78 +/-14.23 0.357% * 0.2575% (0.67 0.02 0.02) = 0.001% QB MET 102 - HN LEU 71 26.72 +/- 7.32 0.287% * 0.2710% (0.70 0.02 0.02) = 0.001% HE2 LYS+ 32 - HN GLU- 8 16.21 +/- 2.40 0.943% * 0.0638% (0.17 0.02 0.02) = 0.001% QB MET 102 - HN GLU- 8 24.76 +/- 7.95 0.680% * 0.0609% (0.16 0.02 0.02) = 0.001% QB ASP- 112 - HN ASP- 54 42.99 +/-13.22 0.214% * 0.1887% (0.49 0.02 0.02) = 0.001% QB ASP- 105 - HN GLU- 8 27.71 +/- 8.99 0.510% * 0.0714% (0.19 0.02 0.02) = 0.001% HB3 ASP- 70 - HN GLU- 8 17.98 +/- 1.11 0.585% * 0.0578% (0.15 0.02 0.02) = 0.000% QB ASP- 112 - HN GLU- 8 41.61 +/-14.18 0.543% * 0.0578% (0.15 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 1864 (3.87, 7.66, 104.90 ppm): 11 chemical-shift based assignments, quality = 0.752, support = 6.25, residual support = 9.42: HA LEU 68 - HN GLY 72 2.60 +/- 0.75 71.853% * 63.6556% (0.74 6.66 10.70) = 87.568% kept HB3 SER 67 - HN GLY 72 6.66 +/- 1.10 18.493% * 35.0138% (0.82 3.32 0.42) = 12.397% kept QB SER 95 - HN GLY 72 22.56 +/- 6.79 3.902% * 0.2242% (0.87 0.02 0.02) = 0.017% HA1 GLY 108 - HN GLY 72 37.91 +/-14.35 3.370% * 0.2208% (0.86 0.02 0.02) = 0.014% HA VAL 39 - HN GLY 72 19.30 +/- 1.48 0.271% * 0.2282% (0.89 0.02 0.02) = 0.001% HA LYS+ 33 - HN GLY 72 14.65 +/- 1.19 0.773% * 0.0706% (0.27 0.02 0.02) = 0.001% HB THR 41 - HN GLY 72 20.87 +/- 2.69 0.221% * 0.2242% (0.87 0.02 0.02) = 0.001% HB3 SER 45 - HN GLY 72 23.18 +/- 1.27 0.154% * 0.1911% (0.74 0.02 0.02) = 0.001% HD2 PRO 17 - HN GLY 72 19.95 +/- 2.69 0.318% * 0.0636% (0.25 0.02 0.02) = 0.000% HA VAL 38 - HN GLY 72 18.12 +/- 1.53 0.320% * 0.0570% (0.22 0.02 0.02) = 0.000% QB SER 103 - HN GLY 72 26.68 +/- 8.30 0.325% * 0.0509% (0.20 0.02 0.02) = 0.000% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 1865 (2.20, 8.26, 123.21 ppm): 13 chemical-shift based assignments, quality = 0.465, support = 4.62, residual support = 12.5: HG LEU 68 - HN ASP- 70 6.44 +/- 0.65 25.523% * 54.5389% (0.50 5.14 12.71) = 49.796% kept HB2 LEU 68 - HN ASP- 70 5.66 +/- 0.34 35.404% * 38.1769% (0.43 4.25 12.71) = 48.350% kept HG2 PRO 23 - HN ASP- 70 10.11 +/- 0.93 6.876% * 3.9769% (0.37 0.51 0.02) = 0.978% kept HB2 MET 26 - HN ASP- 70 8.32 +/- 0.58 11.507% * 1.7795% (0.50 0.17 0.02) = 0.733% kept HG2 GLU- 3 - HN ASP- 70 11.48 +/- 1.63 5.585% * 0.2321% (0.55 0.02 0.02) = 0.046% HG3 GLU- 3 - HN ASP- 70 11.91 +/- 1.85 5.473% * 0.2321% (0.55 0.02 0.02) = 0.045% HG3 GLU- 19 - HN ASP- 70 19.61 +/- 3.30 2.908% * 0.1798% (0.43 0.02 0.02) = 0.019% HG3 GLU- 36 - HN ASP- 70 18.19 +/- 1.31 1.123% * 0.2629% (0.62 0.02 0.02) = 0.011% HG2 GLN 49 - HN ASP- 70 15.38 +/- 1.50 2.052% * 0.0948% (0.22 0.02 0.02) = 0.007% QG GLU- 89 - HN ASP- 70 22.66 +/- 2.72 0.660% * 0.2124% (0.50 0.02 0.02) = 0.005% QG GLU- 98 - HN ASP- 70 25.89 +/- 7.15 1.048% * 0.1246% (0.30 0.02 0.02) = 0.005% QG GLU- 101 - HN ASP- 70 27.00 +/- 7.92 0.684% * 0.1462% (0.35 0.02 0.02) = 0.004% HB2 GLU- 36 - HN ASP- 70 18.07 +/- 1.47 1.156% * 0.0429% (0.10 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1866 (1.39, 9.25, 110.90 ppm): 7 chemical-shift based assignments, quality = 0.856, support = 4.07, residual support = 4.82: HB2 ARG+ 74 - HN GLY 76 5.45 +/- 0.43 71.190% * 83.8377% (0.86 4.20 5.01) = 96.189% kept QG2 THR 10 - HN GLY 76 9.54 +/- 0.85 15.369% * 15.2547% (0.86 0.76 0.02) = 3.779% kept HG LEU 28 - HN GLY 76 14.53 +/- 1.87 4.241% * 0.1528% (0.33 0.02 0.02) = 0.010% QB ALA 65 - HN GLY 76 16.84 +/- 1.18 2.689% * 0.2305% (0.49 0.02 0.02) = 0.010% HG3 LYS+ 66 - HN GLY 76 15.71 +/- 1.15 3.206% * 0.0906% (0.19 0.02 0.02) = 0.005% HG2 LYS+ 66 - HN GLY 76 16.63 +/- 1.01 2.701% * 0.0806% (0.17 0.02 0.02) = 0.004% QG LYS+ 119 - HN GLY 76 60.16 +/-18.64 0.603% * 0.3532% (0.76 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.10 A, kept. Peak 1867 (1.39, 7.61, 121.44 ppm): 7 chemical-shift based assignments, quality = 0.978, support = 4.65, residual support = 49.9: HB2 ARG+ 74 - HN TYR 77 4.36 +/- 0.50 77.887% * 76.5177% (0.98 4.80 52.22) = 95.569% kept QG2 THR 10 - HN TYR 77 8.58 +/- 0.80 12.090% * 22.7564% (0.98 1.42 0.59) = 4.412% kept HG LEU 28 - HN TYR 77 13.28 +/- 1.95 3.656% * 0.1222% (0.37 0.02 0.02) = 0.007% QB ALA 65 - HN TYR 77 15.86 +/- 1.23 1.994% * 0.1843% (0.56 0.02 0.02) = 0.006% HG3 LYS+ 66 - HN TYR 77 14.84 +/- 1.11 2.274% * 0.0725% (0.22 0.02 0.02) = 0.003% HG2 LYS+ 66 - HN TYR 77 15.74 +/- 1.02 1.859% * 0.0644% (0.20 0.02 0.02) = 0.002% QG LYS+ 119 - HN TYR 77 59.71 +/-18.27 0.240% * 0.2824% (0.87 0.02 0.02) = 0.001% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 1868 (1.66, 7.61, 121.44 ppm): 11 chemical-shift based assignments, quality = 0.899, support = 4.59, residual support = 18.5: HG LEU 7 - HN TYR 77 3.99 +/- 0.94 46.733% * 38.1457% (0.96 3.88 18.77) = 53.789% kept HB2 LEU 7 - HN TYR 77 4.93 +/- 0.79 30.509% * 47.8748% (0.83 5.63 18.77) = 44.072% kept QG2 THR 10 - HN TYR 77 8.58 +/- 0.80 6.101% * 8.1558% (0.56 1.42 0.59) = 1.501% kept HB3 LYS+ 58 - HN TYR 77 10.31 +/- 1.14 3.771% * 5.0398% (1.00 0.50 19.89) = 0.573% kept QD LYS+ 99 - HN TYR 77 23.10 +/- 7.75 9.305% * 0.2033% (1.00 0.02 0.02) = 0.057% QB LYS+ 118 - HN TYR 77 55.52 +/-17.82 0.303% * 0.2020% (0.99 0.02 0.02) = 0.002% HB2 ARG+ 47 - HN TYR 77 15.73 +/- 1.52 1.012% * 0.0567% (0.28 0.02 0.02) = 0.002% HG2 LYS+ 34 - HN TYR 77 13.22 +/- 1.49 1.664% * 0.0314% (0.15 0.02 0.02) = 0.002% QD LYS+ 92 - HN TYR 77 21.99 +/- 3.28 0.367% * 0.0838% (0.41 0.02 0.02) = 0.001% QD LYS+ 119 - HN TYR 77 60.11 +/-18.40 0.109% * 0.1154% (0.56 0.02 0.02) = 0.000% QD LYS+ 120 - HN TYR 77 62.95 +/-18.68 0.126% * 0.0914% (0.45 0.02 0.02) = 0.000% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 1869 (0.36, 7.61, 121.44 ppm): 2 chemical-shift based assignments, quality = 0.833, support = 5.19, residual support = 52.2: HB3 ARG+ 74 - HN TYR 77 5.11 +/- 0.89 75.872% * 99.8975% (0.83 5.19 52.22) = 99.967% kept QD2 LEU 31 - HN TYR 77 8.69 +/- 1.30 24.128% * 0.1025% (0.22 0.02 0.02) = 0.033% Distance limit 5.50 A violated in 0 structures by 0.12 A, kept. Peak 1870 (2.76, 7.61, 121.44 ppm): 4 chemical-shift based assignments, quality = 0.486, support = 2.59, residual support = 2.37: HB2 ASP- 6 - HN TYR 77 5.74 +/- 1.15 47.086% * 51.2112% (0.41 3.09 3.18) = 50.768% kept HB2 TYR 5 - HN TYR 77 5.64 +/- 0.90 49.050% * 47.6270% (0.56 2.08 1.53) = 49.184% kept HG2 GLU- 36 - HN TYR 77 16.83 +/- 1.49 2.020% * 0.8000% (0.99 0.02 0.02) = 0.034% QB ASN 88 - HN TYR 77 18.79 +/- 2.72 1.845% * 0.3618% (0.45 0.02 0.02) = 0.014% Distance limit 5.19 A violated in 0 structures by 0.25 A, kept. Peak 1871 (2.64, 7.61, 121.44 ppm): 6 chemical-shift based assignments, quality = 0.278, support = 3.53, residual support = 10.1: HB2 ASP- 75 - HN TYR 77 5.28 +/- 0.26 82.916% * 92.6268% (0.28 3.54 10.10) = 99.663% kept QB ASP- 105 - HN TYR 77 28.83 +/-10.15 6.226% * 1.6894% (0.89 0.02 0.02) = 0.136% kept HB3 ASP- 70 - HN TYR 77 14.49 +/- 0.83 4.223% * 1.3679% (0.72 0.02 0.02) = 0.075% QB MET 102 - HN TYR 77 26.10 +/- 8.78 3.211% * 1.4396% (0.76 0.02 0.02) = 0.060% HE2 LYS+ 32 - HN TYR 77 17.06 +/- 1.77 2.703% * 1.5084% (0.80 0.02 0.02) = 0.053% QB ASP- 112 - HN TYR 77 42.91 +/-14.22 0.722% * 1.3679% (0.72 0.02 0.02) = 0.013% Distance limit 5.15 A violated in 0 structures by 0.17 A, kept. Peak 1872 (3.11, 9.19, 127.38 ppm): 1 chemical-shift based assignment, quality = 0.823, support = 1.79, residual support = 2.38: HA VAL 73 - HN ILE 79 8.23 +/- 2.65 100.000% *100.0000% (0.82 1.79 2.38) = 100.000% kept Distance limit 5.50 A violated in 11 structures by 2.75 A, kept. Peak 1873 (2.74, 9.19, 127.38 ppm): 3 chemical-shift based assignments, quality = 0.416, support = 2.54, residual support = 5.84: HB3 PHE 51 - HN ILE 79 6.52 +/- 0.82 61.055% * 46.6452% (0.20 3.33 8.44) = 68.321% kept HB2 TYR 5 - HN ILE 79 9.42 +/- 1.33 24.864% * 52.7910% (0.89 0.84 0.22) = 31.489% kept HG2 GLU- 36 - HN ILE 79 12.94 +/- 2.32 14.080% * 0.5638% (0.40 0.02 0.02) = 0.190% kept Distance limit 5.50 A violated in 3 structures by 0.84 A, kept. Peak 1874 (2.02, 9.24, 128.32 ppm): 14 chemical-shift based assignments, quality = 0.616, support = 6.56, residual support = 37.3: HB ILE 79 - HN HIS 80 4.13 +/- 0.36 36.194% * 73.6609% (0.66 7.34 32.67) = 84.788% kept HG3 GLN 49 - HN HIS 80 4.94 +/- 1.00 25.951% * 12.5273% (0.33 2.51 93.09) = 10.339% kept HB ILE 9 - HN HIS 80 7.46 +/- 1.90 13.030% * 10.1229% (0.36 1.88 0.56) = 4.195% kept QB MET 18 - HN HIS 80 7.78 +/- 1.45 8.148% * 2.3289% (0.61 0.25 0.02) = 0.603% kept HG3 GLU- 60 - HN HIS 80 9.55 +/- 1.78 3.942% * 0.1891% (0.63 0.02 0.02) = 0.024% HB3 LYS+ 34 - HN HIS 80 10.15 +/- 2.03 4.013% * 0.1407% (0.47 0.02 0.02) = 0.018% HG3 MET 46 - HN HIS 80 9.41 +/- 0.91 3.525% * 0.1566% (0.52 0.02 0.02) = 0.018% QG MET 96 - HN HIS 80 19.21 +/- 4.07 0.855% * 0.1407% (0.47 0.02 0.02) = 0.004% QB LYS+ 99 - HN HIS 80 19.50 +/- 4.28 0.569% * 0.2008% (0.66 0.02 0.02) = 0.004% HB2 GLU- 19 - HN HIS 80 12.62 +/- 2.09 1.917% * 0.0570% (0.19 0.02 0.02) = 0.003% HB VAL 97 - HN HIS 80 21.79 +/- 3.85 0.326% * 0.1566% (0.52 0.02 0.02) = 0.002% HB3 MET 26 - HN HIS 80 15.79 +/- 2.34 1.140% * 0.0405% (0.13 0.02 0.02) = 0.001% QG MET 102 - HN HIS 80 23.38 +/- 5.68 0.323% * 0.0842% (0.28 0.02 0.02) = 0.001% HB VAL 114 - HN HIS 80 49.46 +/-15.49 0.066% * 0.1938% (0.64 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 1875 (1.80, 9.24, 128.32 ppm): 9 chemical-shift based assignments, quality = 0.153, support = 5.06, residual support = 40.4: QG2 THR 10 - HN HIS 80 3.31 +/- 0.72 58.919% * 77.6588% (0.15 5.17 41.31) = 97.669% kept HB3 MET 46 - HN HIS 80 8.91 +/- 0.97 4.673% * 15.9500% (0.23 0.70 0.02) = 1.591% kept HB2 LEU 35 - HN HIS 80 7.90 +/- 2.39 9.699% * 2.3696% (0.13 0.18 0.02) = 0.491% kept HG LEU 35 - HN HIS 80 7.29 +/- 2.49 14.037% * 0.2647% (0.13 0.02 0.02) = 0.079% HD2 LYS+ 20 - HN HIS 80 10.29 +/- 1.95 3.878% * 0.7572% (0.38 0.02 0.02) = 0.063% HB2 LEU 61 - HN HIS 80 10.17 +/- 2.18 4.034% * 0.5019% (0.25 0.02 0.02) = 0.043% HB3 LYS+ 58 - HN HIS 80 9.51 +/- 1.08 3.586% * 0.5265% (0.27 0.02 0.02) = 0.040% QB GLU- 3 - HN HIS 80 17.20 +/- 0.79 0.522% * 1.1601% (0.59 0.02 0.02) = 0.013% HB3 LYS+ 66 - HN HIS 80 16.31 +/- 1.77 0.653% * 0.8112% (0.41 0.02 0.02) = 0.011% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1876 (1.60, 9.24, 128.32 ppm): 13 chemical-shift based assignments, quality = 0.544, support = 5.17, residual support = 65.1: QG2 THR 10 - HN HIS 80 3.31 +/- 0.72 44.039% * 44.0592% (0.49 5.17 41.31) = 53.914% kept HB3 GLN 49 - HN HIS 80 3.99 +/- 0.94 30.278% * 54.6946% (0.61 5.19 93.09) = 46.015% kept HB2 LEU 57 - HN HIS 80 7.47 +/- 0.90 5.119% * 0.1145% (0.33 0.02 0.37) = 0.016% HB3 LYS+ 58 - HN HIS 80 9.51 +/- 1.08 2.655% * 0.2075% (0.60 0.02 0.02) = 0.015% HG2 ARG+ 47 - HN HIS 80 8.09 +/- 0.89 4.315% * 0.0802% (0.23 0.02 0.02) = 0.010% HB3 LEU 37 - HN HIS 80 13.04 +/- 2.14 1.053% * 0.2347% (0.68 0.02 0.02) = 0.007% HB VAL 73 - HN HIS 80 10.73 +/- 2.69 2.225% * 0.0883% (0.25 0.02 0.02) = 0.005% QD LYS+ 58 - HN HIS 80 9.27 +/- 0.89 2.602% * 0.0726% (0.21 0.02 0.02) = 0.005% HG2 LYS+ 34 - HN HIS 80 10.90 +/- 3.05 3.174% * 0.0412% (0.12 0.02 0.02) = 0.004% QD LYS+ 66 - HN HIS 80 15.49 +/- 1.09 0.554% * 0.2171% (0.63 0.02 0.02) = 0.003% HG3 LYS+ 34 - HN HIS 80 10.73 +/- 2.77 2.336% * 0.0412% (0.12 0.02 0.02) = 0.003% HD3 LYS+ 34 - HN HIS 80 11.08 +/- 1.89 1.558% * 0.0524% (0.15 0.02 0.02) = 0.002% QB ARG+ 115 - HN HIS 80 46.90 +/-14.55 0.092% * 0.0967% (0.28 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 1877 (1.44, 9.24, 128.32 ppm): 8 chemical-shift based assignments, quality = 0.63, support = 4.81, residual support = 35.5: QG2 THR 10 - HN HIS 80 3.31 +/- 0.72 48.226% * 54.0286% (0.68 5.17 41.31) = 79.037% kept HG12 ILE 79 - HN HIS 80 4.94 +/- 0.61 17.247% * 16.4648% (0.17 6.31 32.67) = 8.614% kept HG13 ILE 9 - HN HIS 80 7.40 +/- 2.30 17.354% * 13.6043% (0.66 1.33 0.56) = 7.161% kept HG2 ARG+ 78 - HN HIS 80 6.60 +/- 1.45 10.975% * 15.5237% (0.63 1.61 0.02) = 5.168% kept HG2 LYS+ 58 - HN HIS 80 8.47 +/- 0.62 3.144% * 0.1018% (0.33 0.02 0.02) = 0.010% QB ALA 13 - HN HIS 80 10.47 +/- 1.70 2.183% * 0.1269% (0.41 0.02 0.88) = 0.008% HG3 LYS+ 66 - HN HIS 80 16.16 +/- 1.42 0.462% * 0.0714% (0.23 0.02 0.02) = 0.001% HG2 LYS+ 66 - HN HIS 80 16.99 +/- 1.74 0.410% * 0.0785% (0.25 0.02 0.02) = 0.001% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 1878 (1.09, 9.24, 128.32 ppm): 6 chemical-shift based assignments, quality = 0.2, support = 4.65, residual support = 43.7: QG2 THR 10 - HN HIS 80 3.31 +/- 0.72 52.612% * 44.3139% (0.18 5.17 41.31) = 68.602% kept QB ALA 81 - HN HIS 80 4.37 +/- 0.41 25.456% * 38.0612% (0.21 3.85 52.80) = 28.509% kept QG2 THR 11 - HN HIS 80 7.56 +/- 1.33 6.212% * 11.6675% (0.57 0.44 12.28) = 2.133% kept HG3 LYS+ 20 - HN HIS 80 8.94 +/- 1.74 4.432% * 5.2179% (0.49 0.22 0.02) = 0.680% kept HG3 LYS+ 32 - HN HIS 80 11.18 +/- 2.47 2.479% * 0.6274% (0.66 0.02 0.02) = 0.046% HB3 LYS+ 20 - HN HIS 80 8.32 +/- 1.98 8.809% * 0.1121% (0.12 0.02 0.02) = 0.029% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 1879 (2.26, 8.69, 131.78 ppm): 5 chemical-shift based assignments, quality = 0.862, support = 3.33, residual support = 12.1: HB2 GLN 49 - HN ALA 81 5.89 +/- 0.57 37.548% * 81.3839% (0.91 3.59 13.37) = 89.897% kept HG2 MET 46 - HN ALA 81 5.88 +/- 1.34 40.391% * 5.0438% (0.16 1.23 0.94) = 5.993% kept HB VAL 84 - HN ALA 81 9.28 +/- 1.21 10.607% * 12.7119% (0.94 0.54 0.34) = 3.967% kept HG2 GLU- 19 - HN ALA 81 12.26 +/- 1.96 6.340% * 0.3921% (0.79 0.02 0.02) = 0.073% HB3 TYR 22 - HN ALA 81 11.96 +/- 1.30 5.115% * 0.4684% (0.94 0.02 0.02) = 0.070% Distance limit 5.50 A violated in 0 structures by 0.06 A, kept. Peak 1880 (2.02, 8.69, 131.78 ppm): 14 chemical-shift based assignments, quality = 0.769, support = 3.63, residual support = 5.55: HB ILE 79 - HN ALA 81 5.91 +/- 0.61 19.843% * 56.3222% (0.92 4.39 5.70) = 61.203% kept HB ILE 9 - HN ALA 81 6.60 +/- 1.23 18.608% * 22.4047% (0.49 3.25 3.91) = 22.831% kept HG3 GLN 49 - HN ALA 81 7.01 +/- 1.16 15.052% * 9.9437% (0.46 1.56 13.37) = 8.197% kept HG3 MET 46 - HN ALA 81 6.91 +/- 0.92 14.134% * 9.5568% (0.72 0.96 0.94) = 7.397% kept QB MET 18 - HN ALA 81 6.53 +/- 1.57 19.245% * 0.2348% (0.84 0.02 0.02) = 0.247% kept HG3 GLU- 60 - HN ALA 81 11.73 +/- 1.93 3.156% * 0.2417% (0.87 0.02 0.02) = 0.042% HB3 LYS+ 34 - HN ALA 81 11.52 +/- 1.53 3.018% * 0.1798% (0.65 0.02 0.02) = 0.030% QG MET 96 - HN ALA 81 18.24 +/- 3.72 1.704% * 0.1798% (0.65 0.02 0.02) = 0.017% QB LYS+ 99 - HN ALA 81 18.86 +/- 4.23 1.047% * 0.2566% (0.92 0.02 0.02) = 0.015% HB2 GLU- 19 - HN ALA 81 12.85 +/- 1.98 2.068% * 0.0728% (0.26 0.02 0.02) = 0.008% HB VAL 97 - HN ALA 81 21.05 +/- 3.43 0.560% * 0.2001% (0.72 0.02 0.02) = 0.006% QG MET 102 - HN ALA 81 22.74 +/- 5.64 0.561% * 0.1076% (0.39 0.02 0.02) = 0.003% HB3 MET 26 - HN ALA 81 18.58 +/- 2.59 0.895% * 0.0518% (0.19 0.02 0.02) = 0.003% HB VAL 114 - HN ALA 81 48.91 +/-14.98 0.108% * 0.2476% (0.89 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1881 (1.84, 8.69, 131.78 ppm): 11 chemical-shift based assignments, quality = 0.256, support = 6.77, residual support = 32.1: QG2 THR 10 - HN ALA 81 2.85 +/- 1.05 52.038% * 38.2203% (0.15 8.75 41.94) = 71.804% kept HB VAL 82 - HN ALA 81 4.73 +/- 0.92 18.735% * 30.8885% (0.53 1.98 9.19) = 20.892% kept HB3 MET 46 - HN ALA 81 6.69 +/- 1.39 9.640% * 15.8530% (0.46 1.18 0.94) = 5.518% kept HB2 LEU 35 - HN ALA 81 9.06 +/- 3.02 5.559% * 4.8773% (0.65 0.26 0.02) = 0.979% kept HB2 LEU 50 - HN ALA 81 9.70 +/- 0.92 2.187% * 8.3948% (0.94 0.31 0.02) = 0.663% kept HG LEU 35 - HN ALA 81 8.85 +/- 3.22 5.038% * 0.3780% (0.65 0.02 0.02) = 0.069% QB LYS+ 32 - HN ALA 81 10.27 +/- 2.50 2.735% * 0.3116% (0.53 0.02 0.02) = 0.031% HG2 LYS+ 32 - HN ALA 81 12.90 +/- 2.09 1.192% * 0.5455% (0.93 0.02 0.02) = 0.023% HG3 PRO 17 - HN ALA 81 11.20 +/- 1.50 1.461% * 0.2895% (0.49 0.02 0.02) = 0.015% HB3 LYS+ 58 - HN ALA 81 13.68 +/- 1.05 0.799% * 0.1190% (0.20 0.02 0.02) = 0.003% HB2 LYS+ 58 - HN ALA 81 14.70 +/- 0.99 0.616% * 0.1225% (0.21 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1882 (1.43, 8.69, 131.78 ppm): 8 chemical-shift based assignments, quality = 0.916, support = 8.18, residual support = 37.8: QG2 THR 10 - HN ALA 81 2.85 +/- 1.05 63.262% * 73.4178% (0.94 8.75 41.94) = 89.137% kept HG13 ILE 9 - HN ALA 81 6.21 +/- 2.09 24.325% * 22.6390% (0.72 3.53 3.91) = 10.569% kept HG2 ARG+ 78 - HN ALA 81 8.71 +/- 1.58 3.355% * 2.6299% (0.61 0.48 0.02) = 0.169% kept QB ALA 13 - HN ALA 81 7.74 +/- 1.14 6.934% * 0.9086% (0.84 0.12 0.02) = 0.121% kept HG2 LYS+ 58 - HN ALA 81 12.62 +/- 0.63 1.081% * 0.1343% (0.75 0.02 0.02) = 0.003% HG2 LYS+ 66 - HN ALA 81 20.77 +/- 1.57 0.295% * 0.1152% (0.65 0.02 0.02) = 0.001% HG3 LYS+ 66 - HN ALA 81 19.97 +/- 1.24 0.301% * 0.1085% (0.61 0.02 0.02) = 0.001% QB ALA 65 - HN ALA 81 17.00 +/- 1.22 0.445% * 0.0466% (0.26 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1883 (1.27, 8.69, 131.78 ppm): 11 chemical-shift based assignments, quality = 0.72, support = 8.15, residual support = 37.3: QG2 THR 10 - HN ALA 81 2.85 +/- 1.05 67.093% * 59.0966% (0.70 8.75 41.94) = 87.114% kept HG13 ILE 79 - HN ALA 81 7.58 +/- 1.00 15.901% * 35.8966% (0.89 4.17 5.70) = 12.541% kept HG12 ILE 48 - HN ALA 81 8.11 +/- 1.26 5.111% * 1.9306% (0.19 1.07 7.08) = 0.217% kept HG LEU 50 - HN ALA 81 10.57 +/- 1.29 2.161% * 2.3248% (0.79 0.31 0.02) = 0.110% kept HG LEU 31 - HN ALA 81 11.39 +/- 1.25 1.829% * 0.1178% (0.61 0.02 0.02) = 0.005% QG LYS+ 99 - HN ALA 81 19.13 +/- 4.72 0.797% * 0.1722% (0.89 0.02 0.02) = 0.003% HB3 LEU 31 - HN ALA 81 12.35 +/- 1.64 1.166% * 0.1178% (0.61 0.02 0.02) = 0.003% HB3 LEU 61 - HN ALA 81 12.13 +/- 3.68 3.728% * 0.0360% (0.19 0.02 0.02) = 0.003% QG LYS+ 21 - HN ALA 81 13.34 +/- 1.73 1.007% * 0.0886% (0.46 0.02 0.02) = 0.002% QB ALA 116 - HN ALA 81 45.70 +/-13.15 0.347% * 0.1784% (0.92 0.02 0.02) = 0.001% QG LYS+ 92 - HN ALA 81 14.67 +/- 2.45 0.860% * 0.0405% (0.21 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1884 (2.22, 8.62, 118.62 ppm): 5 chemical-shift based assignments, quality = 0.658, support = 2.38, residual support = 11.5: HG2 MET 46 - HN VAL 82 3.49 +/- 1.10 69.022% * 59.4762% (0.61 2.64 13.57) = 81.755% kept HG2 GLN 49 - HN VAL 82 6.86 +/- 1.49 23.360% * 39.0943% (0.88 1.20 2.39) = 18.187% kept HG3 GLU- 36 - HN VAL 82 9.17 +/- 1.83 5.302% * 0.2936% (0.40 0.02 0.02) = 0.031% QG GLU- 94 - HN VAL 82 16.54 +/- 3.21 1.194% * 0.5680% (0.77 0.02 0.02) = 0.014% HG2 PRO 23 - HN VAL 82 16.78 +/- 1.75 1.122% * 0.5680% (0.77 0.02 0.02) = 0.013% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 1885 (1.48, 8.62, 118.62 ppm): 7 chemical-shift based assignments, quality = 0.565, support = 4.26, residual support = 29.2: HB3 ARG+ 47 - HN VAL 82 3.79 +/- 0.88 57.001% * 62.6141% (0.50 4.95 35.82) = 81.016% kept QG2 THR 10 - HN VAL 82 5.58 +/- 0.83 26.872% * 29.2765% (0.87 1.34 1.16) = 17.858% kept HG12 ILE 9 - HN VAL 82 9.54 +/- 2.16 6.719% * 6.9738% (0.33 0.83 0.58) = 1.064% kept QG LYS+ 33 - HN VAL 82 11.57 +/- 1.64 3.837% * 0.3069% (0.61 0.02 0.02) = 0.027% HG12 ILE 79 - HN VAL 82 10.40 +/- 0.67 3.290% * 0.2710% (0.54 0.02 0.02) = 0.020% HB2 LYS+ 21 - HN VAL 82 16.45 +/- 2.85 1.245% * 0.4457% (0.89 0.02 0.02) = 0.013% HB3 LYS+ 58 - HN VAL 82 15.46 +/- 1.23 1.035% * 0.1120% (0.22 0.02 0.02) = 0.003% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 1886 (2.00, 8.65, 123.02 ppm): 11 chemical-shift based assignments, quality = 0.569, support = 4.09, residual support = 46.3: HG3 MET 46 - HN VAL 84 4.45 +/- 1.12 62.530% * 95.5360% (0.57 4.10 46.44) = 99.745% kept HB ILE 9 - HN VAL 84 12.59 +/- 2.27 9.182% * 0.6249% (0.76 0.02 0.02) = 0.096% QG MET 102 - HN VAL 84 21.31 +/- 7.53 3.407% * 0.6815% (0.83 0.02 0.02) = 0.039% HB3 LYS+ 34 - HN VAL 84 14.93 +/- 1.90 2.922% * 0.5231% (0.64 0.02 0.02) = 0.026% HG3 GLU- 60 - HN VAL 84 13.02 +/- 2.75 4.055% * 0.3230% (0.40 0.02 0.02) = 0.022% HB2 GLU- 19 - HN VAL 84 18.94 +/- 2.56 1.527% * 0.7188% (0.88 0.02 0.02) = 0.018% QB LYS+ 99 - HN VAL 84 17.96 +/- 5.84 7.188% * 0.1262% (0.15 0.02 0.02) = 0.015% HG2 PRO 17 - HN VAL 84 17.68 +/- 2.25 1.756% * 0.4660% (0.57 0.02 0.02) = 0.014% HB3 MET 26 - HN VAL 84 22.66 +/- 2.64 0.834% * 0.7140% (0.87 0.02 0.02) = 0.010% HB2 LYS+ 33 - HN VAL 84 14.51 +/- 1.76 2.992% * 0.1604% (0.20 0.02 0.02) = 0.008% HB ILE 79 - HN VAL 84 12.97 +/- 0.47 3.607% * 0.1262% (0.15 0.02 0.02) = 0.008% Distance limit 5.50 A violated in 0 structures by 0.09 A, kept. Peak 1887 (1.84, 8.65, 123.02 ppm): 11 chemical-shift based assignments, quality = 0.442, support = 5.24, residual support = 39.5: HB3 MET 46 - HN VAL 84 4.82 +/- 0.71 43.849% * 74.9705% (0.43 6.08 46.44) = 81.305% kept HB VAL 82 - HN VAL 84 5.44 +/- 0.62 33.380% * 22.4711% (0.50 1.57 9.41) = 18.551% kept HB2 LEU 35 - HN VAL 84 12.48 +/- 2.27 3.709% * 0.3478% (0.61 0.02 0.02) = 0.032% HG LEU 35 - HN VAL 84 12.87 +/- 2.38 2.928% * 0.3478% (0.61 0.02 0.02) = 0.025% QB LYS+ 32 - HN VAL 84 11.99 +/- 2.13 3.367% * 0.2867% (0.50 0.02 0.02) = 0.024% HG2 LYS+ 32 - HN VAL 84 15.03 +/- 1.65 1.533% * 0.5019% (0.87 0.02 0.02) = 0.019% HB2 LEU 50 - HN VAL 84 15.15 +/- 0.84 1.442% * 0.5052% (0.88 0.02 0.02) = 0.018% QG2 THR 10 - HN VAL 84 8.86 +/- 0.85 7.225% * 0.0803% (0.14 0.02 0.02) = 0.014% HG3 PRO 17 - HN VAL 84 17.29 +/- 2.27 1.136% * 0.2664% (0.46 0.02 0.02) = 0.007% HB3 LYS+ 58 - HN VAL 84 18.80 +/- 1.31 0.779% * 0.1095% (0.19 0.02 0.02) = 0.002% HB2 LYS+ 58 - HN VAL 84 19.78 +/- 1.33 0.652% * 0.1127% (0.20 0.02 0.02) = 0.002% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 1888 (4.19, 8.21, 110.69 ppm): 12 chemical-shift based assignments, quality = 0.154, support = 3.4, residual support = 23.5: O HA THR 85 - HN GLY 86 3.46 +/- 0.20 52.673% * 96.2466% (0.16 10.0 3.39 23.95) = 97.573% kept HA VAL 84 - HN GLY 86 4.00 +/- 0.69 37.891% * 3.3188% (0.03 1.0 3.93 6.47) = 2.420% kept HA GLU- 89 - HN GLY 86 8.82 +/- 1.12 3.986% * 0.0362% (0.06 1.0 0.02 0.24) = 0.003% HB THR 14 - HN GLY 86 12.42 +/- 2.58 1.572% * 0.0298% (0.05 1.0 0.02 0.02) = 0.001% HA LYS+ 92 - HN GLY 86 13.52 +/- 2.22 1.133% * 0.0362% (0.06 1.0 0.02 0.02) = 0.001% HA LEU 37 - HN GLY 86 13.96 +/- 1.94 1.021% * 0.0362% (0.06 1.0 0.02 0.02) = 0.001% HA LYS+ 99 - HN GLY 86 20.61 +/- 5.84 0.612% * 0.0362% (0.06 1.0 0.02 0.02) = 0.000% HA GLU- 98 - HN GLY 86 20.39 +/- 6.17 0.790% * 0.0215% (0.04 1.0 0.02 0.02) = 0.000% HA1 GLY 76 - HN GLY 86 24.83 +/- 1.27 0.145% * 0.0890% (0.15 1.0 0.02 0.02) = 0.000% HA THR 2 - HN GLY 86 31.38 +/- 2.00 0.072% * 0.0865% (0.14 1.0 0.02 0.02) = 0.000% HB THR 2 - HN GLY 86 32.04 +/- 1.69 0.068% * 0.0362% (0.06 1.0 0.02 0.02) = 0.000% HA LYS+ 118 - HN GLY 86 59.35 +/-15.62 0.036% * 0.0268% (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 1889 (4.77, 8.21, 110.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1890 (1.22, 8.21, 110.69 ppm): 3 chemical-shift based assignments, quality = 0.156, support = 4.34, residual support = 23.9: QG2 THR 85 - HN GLY 86 2.47 +/- 0.65 97.490% * 99.5637% (0.16 4.34 23.95) = 99.994% kept QG2 THR 10 - HN GLY 86 11.52 +/- 0.98 1.738% * 0.2785% (0.09 0.02 0.02) = 0.005% HB3 LEU 61 - HN GLY 86 17.15 +/- 4.70 0.773% * 0.1578% (0.05 0.02 0.02) = 0.001% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 1891 (3.92, 8.21, 110.69 ppm): 6 chemical-shift based assignments, quality = 0.152, support = 2.06, residual support = 2.05: O QA GLY 86 - HN GLY 86 2.28 +/- 0.09 82.979% * 98.4939% (0.15 10.0 2.07 2.06) = 99.760% kept QA GLY 87 - HN GLY 86 4.10 +/- 0.31 16.187% * 1.2113% (0.06 1.0 0.63 0.39) = 0.239% kept HA GLU- 36 - HN GLY 86 12.87 +/- 1.92 0.581% * 0.0420% (0.06 1.0 0.02 0.02) = 0.000% HD3 PRO 23 - HN GLY 86 21.49 +/- 1.98 0.107% * 0.0985% (0.15 1.0 0.02 0.02) = 0.000% HA2 GLY 76 - HN GLY 86 24.14 +/- 1.45 0.072% * 0.0965% (0.15 1.0 0.02 0.02) = 0.000% HB3 SER 27 - HN GLY 86 24.21 +/- 1.74 0.074% * 0.0578% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 1892 (8.64, 8.21, 110.69 ppm): 5 chemical-shift based assignments, quality = 0.129, support = 4.05, residual support = 21.7: T HN THR 85 - HN GLY 86 2.47 +/- 0.36 76.867% * 64.0103% (0.14 10.00 4.25 23.95) = 87.371% kept T HN VAL 84 - HN GLY 86 4.40 +/- 0.53 19.797% * 35.9190% (0.08 10.00 2.61 6.47) = 12.627% kept HN VAL 82 - HN GLY 86 7.85 +/- 0.62 2.920% * 0.0359% (0.08 1.00 0.02 0.02) = 0.002% HN LEU 61 - HN GLY 86 16.56 +/- 2.92 0.383% * 0.0164% (0.04 1.00 0.02 0.02) = 0.000% HN MET 1 - HN GLY 86 35.56 +/- 2.36 0.033% * 0.0184% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 1893 (2.19, 8.34, 118.89 ppm): 13 chemical-shift based assignments, quality = 0.97, support = 2.05, residual support = 9.36: QG GLU- 89 - HN ASN 88 4.62 +/- 0.43 73.860% * 91.8529% (0.97 2.06 9.38) = 99.793% kept HG3 GLU- 36 - HN ASN 88 13.97 +/- 2.26 4.454% * 0.6260% (0.68 0.02 0.02) = 0.041% QG GLU- 101 - HN ASN 88 20.47 +/- 5.69 3.304% * 0.7612% (0.83 0.02 0.02) = 0.037% QG GLU- 98 - HN ASN 88 17.83 +/- 4.43 3.260% * 0.6965% (0.76 0.02 0.02) = 0.033% HB2 GLU- 36 - HN ASN 88 13.24 +/- 2.41 4.986% * 0.3420% (0.37 0.02 0.02) = 0.025% HG3 GLU- 19 - HN ASN 88 19.75 +/- 2.96 1.437% * 0.8413% (0.92 0.02 0.02) = 0.018% HB ILE 48 - HN ASN 88 13.40 +/- 2.09 5.105% * 0.1803% (0.20 0.02 0.02) = 0.014% HG LEU 68 - HN ASN 88 22.84 +/- 2.65 0.795% * 0.8933% (0.97 0.02 0.02) = 0.010% HB2 LEU 68 - HN ASN 88 23.08 +/- 2.12 0.722% * 0.8413% (0.92 0.02 0.02) = 0.009% HB2 MET 26 - HN ASN 88 24.87 +/- 2.75 0.586% * 0.8933% (0.97 0.02 0.02) = 0.008% HG2 GLU- 3 - HN ASN 88 29.80 +/- 2.73 0.325% * 0.9093% (0.99 0.02 0.02) = 0.004% HG3 GLU- 3 - HN ASN 88 29.88 +/- 2.91 0.324% * 0.9093% (0.99 0.02 0.02) = 0.004% HG2 PRO 23 - HN ASN 88 22.68 +/- 2.69 0.842% * 0.2534% (0.28 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1894 (1.23, 8.34, 118.89 ppm): 4 chemical-shift based assignments, quality = 0.833, support = 0.367, residual support = 0.257: QG2 THR 85 - HN ASN 88 5.66 +/- 0.53 75.313% * 31.8350% (0.92 0.24 0.15) = 72.194% kept QG2 THR 10 - HN ASN 88 10.58 +/- 1.23 13.793% * 65.6984% (0.62 0.72 0.55) = 27.285% kept HB3 LEU 61 - HN ASN 88 17.22 +/- 5.27 8.403% * 1.8888% (0.64 0.02 0.02) = 0.478% kept HG LEU 31 - HN ASN 88 19.35 +/- 1.99 2.492% * 0.5778% (0.20 0.02 0.02) = 0.043% Distance limit 5.50 A violated in 0 structures by 0.26 A, kept. Not enough support, support cutoff is 0.39 Peak unassigned. Peak 1895 (1.43, 6.92, 112.94 ppm): 8 chemical-shift based assignments, quality = 0.805, support = 3.24, residual support = 5.95: QB ALA 13 - HD22 ASN 88 5.27 +/- 2.14 49.885% * 58.9751% (0.81 3.74 7.34) = 79.784% kept QG2 THR 10 - HD22 ASN 88 9.29 +/- 1.41 18.231% * 21.8991% (0.90 1.25 0.55) = 10.827% kept HG13 ILE 9 - HD22 ASN 88 10.65 +/- 3.49 19.022% * 18.0503% (0.69 1.34 0.34) = 9.312% kept HG2 ARG+ 78 - HD22 ASN 88 15.15 +/- 3.15 5.060% * 0.2274% (0.58 0.02 0.02) = 0.031% HG2 LYS+ 58 - HD22 ASN 88 19.30 +/- 2.93 3.798% * 0.2815% (0.72 0.02 0.02) = 0.029% QB ALA 65 - HD22 ASN 88 21.60 +/- 3.11 2.259% * 0.0977% (0.25 0.02 0.02) = 0.006% HG2 LYS+ 66 - HD22 ASN 88 27.11 +/- 3.23 0.850% * 0.2415% (0.62 0.02 0.02) = 0.006% HG3 LYS+ 66 - HD22 ASN 88 26.38 +/- 2.92 0.895% * 0.2274% (0.58 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 3 structures by 0.50 A, kept. Peak 1896 (1.98, 8.25, 120.77 ppm): 10 chemical-shift based assignments, quality = 0.523, support = 0.02, residual support = 0.02: HG2 PRO 17 - HN ASP- 90 16.63 +/- 2.98 11.182% * 19.0469% (0.88 0.02 0.02) = 24.301% kept HB2 MET 46 - HN ASP- 90 11.24 +/- 1.64 25.814% * 5.3430% (0.25 0.02 0.02) = 15.738% kept HB3 GLU- 36 - HN ASP- 90 15.47 +/- 2.69 12.328% * 10.8798% (0.50 0.02 0.02) = 15.304% kept HB ILE 9 - HN ASP- 90 13.27 +/- 2.85 19.778% * 5.3430% (0.25 0.02 0.02) = 12.058% kept HB2 LYS+ 33 - HN ASP- 90 19.65 +/- 2.07 5.388% * 15.3877% (0.71 0.02 0.02) = 9.460% kept QG MET 102 - HN ASP- 90 21.56 +/- 5.33 8.782% * 7.2123% (0.33 0.02 0.02) = 7.227% kept HB2 GLU- 19 - HN ASP- 90 19.53 +/- 3.30 5.515% * 10.1105% (0.47 0.02 0.02) = 6.363% kept HG3 PRO 23 - HN ASP- 90 23.49 +/- 2.18 3.288% * 10.8798% (0.50 0.02 0.02) = 4.082% kept HB3 MET 26 - HN ASP- 90 26.66 +/- 2.53 2.342% * 12.4315% (0.57 0.02 0.02) = 3.322% kept HB3 LYS+ 34 - HN ASP- 90 19.21 +/- 2.65 5.583% * 3.3655% (0.16 0.02 0.02) = 2.144% kept Distance limit 4.56 A violated in 20 structures by 5.18 A, eliminated. Peak unassigned. Peak 1897 (1.85, 8.25, 120.77 ppm): 14 chemical-shift based assignments, quality = 0.725, support = 0.02, residual support = 0.02: HB VAL 82 - HN ASP- 90 8.77 +/- 2.07 26.486% * 14.5536% (0.89 0.02 0.02) = 48.757% kept HG3 PRO 17 - HN ASP- 90 16.28 +/- 2.86 7.271% * 14.5213% (0.89 0.02 0.02) = 13.356% kept QB GLU- 60 - HN ASP- 90 15.27 +/- 3.92 8.158% * 7.6570% (0.47 0.02 0.02) = 7.902% kept QB LYS+ 32 - HN ASP- 90 16.63 +/- 2.99 4.117% * 14.5536% (0.89 0.02 0.02) = 7.579% kept QB GLU- 98 - HN ASP- 90 15.49 +/- 3.89 9.852% * 3.2401% (0.20 0.02 0.02) = 4.038% kept QG2 THR 10 - HN ASP- 90 10.96 +/- 1.25 13.557% * 1.9885% (0.12 0.02 0.02) = 3.410% kept HB2 LEU 50 - HN ASP- 90 18.21 +/- 2.16 3.030% * 8.8272% (0.54 0.02 0.02) = 3.383% kept HB VAL 39 - HN ASP- 90 14.71 +/- 5.26 12.895% * 1.9696% (0.12 0.02 0.02) = 3.213% kept HB2 LYS+ 58 - HN ASP- 90 22.23 +/- 3.32 1.979% * 11.6536% (0.71 0.02 0.02) = 2.917% kept HG2 LYS+ 32 - HN ASP- 90 20.06 +/- 2.46 2.153% * 7.0840% (0.43 0.02 0.02) = 1.929% kept HG LEU 35 - HN ASP- 90 17.10 +/- 3.66 3.779% * 2.2456% (0.14 0.02 0.02) = 1.073% kept HB2 LEU 35 - HN ASP- 90 17.05 +/- 3.34 3.739% * 2.2456% (0.14 0.02 0.02) = 1.062% kept HB2 LYS+ 69 - HN ASP- 90 27.92 +/- 2.13 0.816% * 7.0840% (0.43 0.02 0.02) = 0.731% kept HB3 LYS+ 58 - HN ASP- 90 21.49 +/- 3.06 2.168% * 2.3763% (0.14 0.02 0.02) = 0.652% kept Distance limit 4.51 A violated in 18 structures by 2.86 A, eliminated. Peak unassigned. Peak 1898 (2.77, 8.25, 120.77 ppm): 3 chemical-shift based assignments, quality = 0.87, support = 1.82, residual support = 3.04: QB ASN 88 - HN ASP- 90 4.47 +/- 0.88 95.905% * 98.2291% (0.87 1.82 3.04) = 99.966% kept HG2 GLU- 36 - HN ASP- 90 16.11 +/- 2.35 3.140% * 0.7107% (0.57 0.02 0.02) = 0.024% HB2 ASP- 6 - HN ASP- 90 23.45 +/- 2.33 0.955% * 1.0602% (0.86 0.02 0.02) = 0.011% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 1899 (3.92, 8.25, 120.77 ppm): 6 chemical-shift based assignments, quality = 0.53, support = 1.12, residual support = 0.608: QA GLY 87 - HN ASP- 90 4.91 +/- 1.12 67.510% * 34.5184% (0.33 1.27 0.77) = 62.079% kept QA GLY 86 - HN ASP- 90 7.39 +/- 0.89 23.103% * 61.2925% (0.86 0.88 0.34) = 37.722% kept HA GLU- 36 - HN ASP- 90 15.18 +/- 3.68 6.547% * 0.5963% (0.36 0.02 0.02) = 0.104% kept HD3 PRO 23 - HN ASP- 90 21.92 +/- 2.00 1.085% * 1.3997% (0.86 0.02 0.02) = 0.040% HA2 GLY 76 - HN ASP- 90 21.92 +/- 2.05 1.101% * 1.3720% (0.84 0.02 0.02) = 0.040% HB3 SER 27 - HN ASP- 90 25.48 +/- 2.04 0.655% * 0.8211% (0.50 0.02 0.02) = 0.014% Distance limit 5.50 A violated in 0 structures by 0.11 A, kept. Peak 1900 (2.71, 8.24, 122.29 ppm): 3 chemical-shift based assignments, quality = 0.505, support = 2.87, residual support = 14.6: O HB2 ASP- 93 - HN ASP- 93 2.95 +/- 0.59 97.750% * 99.8459% (0.51 10.0 2.87 14.56) = 99.998% kept HB3 PHE 51 - HN ASP- 93 19.93 +/- 5.12 0.941% * 0.0955% (0.48 1.0 0.02 0.02) = 0.001% HB2 ASP- 44 - HN ASP- 93 18.66 +/- 4.34 1.309% * 0.0586% (0.30 1.0 0.02 0.02) = 0.001% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 1901 (2.58, 8.24, 122.29 ppm): 7 chemical-shift based assignments, quality = 0.318, support = 2.87, residual support = 14.6: O HB3 ASP- 93 - HN ASP- 93 3.04 +/- 0.46 88.843% * 99.4928% (0.32 10.0 2.87 14.56) = 99.985% kept QG MET 18 - HN ASP- 93 15.43 +/- 5.85 5.801% * 0.1637% (0.52 1.0 0.02 0.02) = 0.011% HB3 HIS 80 - HN ASP- 93 15.99 +/- 4.15 2.278% * 0.0863% (0.28 1.0 0.02 0.02) = 0.002% HB3 ASP- 44 - HN ASP- 93 18.84 +/- 4.34 2.327% * 0.0506% (0.16 1.0 0.02 0.02) = 0.001% HB3 TYR 5 - HN ASP- 93 24.66 +/- 4.06 0.237% * 0.1254% (0.40 1.0 0.02 0.02) = 0.000% HB3 ASP- 75 - HN ASP- 93 27.49 +/- 4.41 0.170% * 0.0560% (0.18 1.0 0.02 0.02) = 0.000% HB3 ASP- 6 - HN ASP- 93 24.84 +/- 5.65 0.344% * 0.0253% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 1902 (1.29, 8.24, 122.29 ppm): 10 chemical-shift based assignments, quality = 0.419, support = 2.25, residual support = 4.46: QG LYS+ 92 - HN ASP- 93 3.24 +/- 0.69 90.098% * 93.4079% (0.42 2.25 4.47) = 99.910% kept QG LYS+ 99 - HN ASP- 93 13.43 +/- 2.87 3.037% * 0.7908% (0.40 0.02 0.02) = 0.029% QG2 THR 10 - HN ASP- 93 14.15 +/- 3.18 2.573% * 0.8116% (0.41 0.02 0.02) = 0.025% QG LYS+ 21 - HN ASP- 93 22.24 +/- 5.13 0.706% * 1.0256% (0.52 0.02 0.02) = 0.009% HG12 ILE 48 - HN ASP- 93 18.44 +/- 3.48 0.906% * 0.7908% (0.40 0.02 0.02) = 0.009% HG13 ILE 79 - HN ASP- 93 19.74 +/- 3.44 0.870% * 0.7908% (0.40 0.02 0.02) = 0.008% HB3 LEU 31 - HN ASP- 93 22.43 +/- 4.34 0.499% * 1.0256% (0.52 0.02 0.02) = 0.006% HB3 LYS+ 21 - HN ASP- 93 23.97 +/- 5.81 0.568% * 0.3883% (0.20 0.02 0.02) = 0.003% HG LEU 50 - HN ASP- 93 21.04 +/- 4.28 0.649% * 0.2580% (0.13 0.02 0.02) = 0.002% QB ALA 116 - HN ASP- 93 44.85 +/- 8.85 0.094% * 0.7108% (0.36 0.02 0.02) = 0.001% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 1903 (1.68, 8.24, 122.29 ppm): 6 chemical-shift based assignments, quality = 0.329, support = 0.02, residual support = 0.02: QD LYS+ 99 - HN ASP- 93 12.55 +/- 3.19 39.022% * 18.6650% (0.32 0.02 0.02) = 41.688% kept QG2 THR 10 - HN ASP- 93 14.15 +/- 3.18 29.321% * 15.8789% (0.27 0.02 0.02) = 26.648% kept HB3 LYS+ 58 - HN ASP- 93 22.36 +/- 5.48 11.610% * 30.1524% (0.51 0.02 0.02) = 20.037% kept HG LEU 7 - HN ASP- 93 22.16 +/- 4.11 8.566% * 12.6513% (0.22 0.02 0.02) = 6.203% kept HB2 LEU 7 - HN ASP- 93 20.72 +/- 3.99 10.568% * 7.6734% (0.13 0.02 0.02) = 4.641% kept QB LYS+ 118 - HN ASP- 93 52.01 +/-10.46 0.912% * 14.9790% (0.25 0.02 0.02) = 0.782% kept Distance limit 4.32 A violated in 20 structures by 6.35 A, eliminated. Peak unassigned. Peak 1904 (1.96, 8.24, 122.29 ppm): 7 chemical-shift based assignments, quality = 0.408, support = 0.02, residual support = 0.02: HB2 MET 46 - HN ASP- 93 16.16 +/- 2.81 22.758% * 23.1815% (0.52 0.02 0.02) = 36.999% kept HB3 GLU- 36 - HN ASP- 93 18.53 +/- 4.76 16.642% * 20.1083% (0.45 0.02 0.02) = 23.469% kept HB2 LEU 71 - HN ASP- 93 23.58 +/- 5.39 12.835% * 11.2836% (0.25 0.02 0.02) = 10.157% kept HB2 LYS+ 33 - HN ASP- 93 21.78 +/- 4.00 8.718% * 14.9962% (0.34 0.02 0.02) = 9.169% kept HG3 PRO 23 - HN ASP- 93 25.08 +/- 4.03 5.794% * 20.1083% (0.45 0.02 0.02) = 8.171% kept HG2 PRO 17 - HN ASP- 93 19.22 +/- 6.06 16.862% * 5.1610% (0.12 0.02 0.02) = 6.103% kept HB3 GLU- 19 - HN ASP- 93 21.20 +/- 7.39 16.392% * 5.1610% (0.12 0.02 0.02) = 5.933% kept Distance limit 5.50 A violated in 19 structures by 6.52 A, eliminated. Peak unassigned. Peak 1905 (2.24, 8.56, 123.00 ppm): 7 chemical-shift based assignments, quality = 0.767, support = 2.45, residual support = 9.82: QG GLU- 94 - HN GLU- 94 3.25 +/- 0.76 91.004% * 97.5910% (0.77 2.45 9.82) = 99.952% kept HG2 MET 46 - HN GLU- 94 17.75 +/- 3.94 2.117% * 0.9009% (0.87 0.02 0.02) = 0.021% HG2 GLN 49 - HN GLU- 94 16.95 +/- 5.24 2.162% * 0.4474% (0.43 0.02 0.02) = 0.011% HB2 GLN 49 - HN GLU- 94 17.67 +/- 5.25 1.966% * 0.3450% (0.33 0.02 0.02) = 0.008% HB VAL 84 - HN GLU- 94 16.61 +/- 4.05 1.879% * 0.2555% (0.25 0.02 0.02) = 0.005% HB3 TYR 22 - HN GLU- 94 23.51 +/- 6.07 0.521% * 0.2046% (0.20 0.02 0.02) = 0.001% HG2 PRO 23 - HN GLU- 94 26.03 +/- 6.21 0.351% * 0.2555% (0.25 0.02 0.02) = 0.001% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 1906 (2.08, 8.56, 123.00 ppm): 6 chemical-shift based assignments, quality = 0.648, support = 0.02, residual support = 0.02: HB VAL 43 - HN GLU- 94 19.37 +/- 4.81 22.700% * 24.4288% (0.87 0.02 0.02) = 32.001% kept HB VAL 38 - HN GLU- 94 20.90 +/- 7.43 21.880% * 15.1161% (0.54 0.02 0.02) = 19.086% kept HG3 GLN 56 - HN GLU- 94 21.84 +/- 7.24 18.366% * 17.1193% (0.61 0.02 0.02) = 18.144% kept HB2 GLN 56 - HN GLU- 94 21.70 +/- 6.82 17.096% * 14.1098% (0.50 0.02 0.02) = 13.921% kept HB2 LEU 31 - HN GLU- 94 22.60 +/- 6.24 10.297% * 15.1161% (0.54 0.02 0.02) = 8.982% kept HB2 LEU 28 - HN GLU- 94 24.16 +/- 6.95 9.661% * 14.1098% (0.50 0.02 0.02) = 7.866% kept Distance limit 4.42 A violated in 20 structures by 9.49 A, eliminated. Peak unassigned. Peak 1907 (2.71, 8.56, 123.00 ppm): 3 chemical-shift based assignments, quality = 0.854, support = 4.25, residual support = 12.6: HB2 ASP- 93 - HN GLU- 94 3.81 +/- 0.60 95.393% * 99.2799% (0.85 4.26 12.61) = 99.983% kept HB3 PHE 51 - HN GLU- 94 20.37 +/- 6.09 1.806% * 0.4464% (0.82 0.02 0.02) = 0.009% HB2 ASP- 44 - HN GLU- 94 20.06 +/- 5.21 2.800% * 0.2737% (0.50 0.02 0.02) = 0.008% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 1908 (2.59, 8.42, 116.59 ppm): 8 chemical-shift based assignments, quality = 0.788, support = 3.22, residual support = 8.84: HB3 ASP- 93 - HN SER 95 4.16 +/- 0.84 68.919% * 97.1025% (0.79 3.23 8.86) = 99.804% kept QG MET 18 - HN SER 95 17.97 +/- 6.30 8.984% * 0.5599% (0.74 0.02 0.02) = 0.075% HB3 HIS 80 - HN SER 95 18.31 +/- 5.00 7.487% * 0.5599% (0.74 0.02 0.02) = 0.063% QE LYS+ 99 - HN SER 95 11.84 +/- 2.60 8.920% * 0.2286% (0.30 0.02 0.02) = 0.030% HB3 ASP- 6 - HN SER 95 26.15 +/- 8.20 2.888% * 0.2516% (0.33 0.02 0.02) = 0.011% HB3 TYR 5 - HN SER 95 25.77 +/- 6.53 0.972% * 0.6570% (0.86 0.02 0.02) = 0.010% HB3 ASP- 75 - HN SER 95 28.42 +/- 7.03 0.623% * 0.4336% (0.57 0.02 0.02) = 0.004% QB ASN 29 - HN SER 95 23.15 +/- 6.06 1.207% * 0.2069% (0.27 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1909 (2.58, 8.56, 123.00 ppm): 7 chemical-shift based assignments, quality = 0.537, support = 4.24, residual support = 12.6: HB3 ASP- 93 - HN GLU- 94 3.80 +/- 0.34 68.841% * 97.6554% (0.54 4.25 12.61) = 99.724% kept QG MET 18 - HN GLU- 94 16.60 +/- 6.78 19.518% * 0.7566% (0.88 0.02 0.02) = 0.219% kept HB3 HIS 80 - HN GLU- 94 17.11 +/- 4.96 6.553% * 0.3989% (0.47 0.02 0.02) = 0.039% HB3 ASP- 44 - HN GLU- 94 20.19 +/- 5.13 2.818% * 0.2340% (0.27 0.02 0.02) = 0.010% HB3 TYR 5 - HN GLU- 94 25.05 +/- 6.34 0.531% * 0.5795% (0.68 0.02 0.02) = 0.005% HB3 ASP- 6 - HN GLU- 94 25.28 +/- 7.99 1.399% * 0.1170% (0.14 0.02 0.02) = 0.002% HB3 ASP- 75 - HN GLU- 94 27.76 +/- 6.65 0.341% * 0.2586% (0.30 0.02 0.02) = 0.001% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 1910 (4.51, 8.42, 116.59 ppm): 11 chemical-shift based assignments, quality = 0.877, support = 2.89, residual support = 8.76: HA ASP- 93 - HN SER 95 4.21 +/- 0.46 48.866% * 71.8889% (0.88 3.34 8.86) = 78.729% kept HA MET 96 - HN SER 95 4.73 +/- 0.49 36.145% * 26.1871% (0.87 1.22 8.44) = 21.213% kept HA ASP- 90 - HN SER 95 12.74 +/- 1.04 1.777% * 0.3135% (0.64 0.02 0.02) = 0.012% HA THR 14 - HN SER 95 18.11 +/- 4.16 1.085% * 0.3871% (0.79 0.02 0.02) = 0.009% HB THR 11 - HN SER 95 18.32 +/- 3.61 0.986% * 0.4083% (0.83 0.02 0.02) = 0.009% HA LYS+ 20 - HN SER 95 22.64 +/- 7.78 3.842% * 0.0961% (0.20 0.02 0.02) = 0.008% HA PHE 91 - HN SER 95 9.80 +/- 0.96 4.036% * 0.0756% (0.15 0.02 0.02) = 0.007% HA THR 62 - HN SER 95 22.37 +/- 7.25 0.943% * 0.2444% (0.50 0.02 0.02) = 0.005% HA ALA 13 - HN SER 95 17.42 +/- 2.75 0.968% * 0.1200% (0.24 0.02 0.02) = 0.003% HA SER 45 - HN SER 95 19.03 +/- 4.57 0.963% * 0.0854% (0.17 0.02 0.02) = 0.002% HA PRO 23 - HN SER 95 27.61 +/- 6.63 0.390% * 0.1935% (0.39 0.02 0.02) = 0.002% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 1912 (1.69, 8.38, 124.36 ppm): 9 chemical-shift based assignments, quality = 0.244, support = 0.02, residual support = 0.02: QB LYS+ 92 - HN GLU- 98 11.21 +/- 2.70 40.553% * 10.9860% (0.18 0.02 0.02) = 37.118% kept HB3 LYS+ 58 - HN GLU- 98 24.60 +/- 6.45 11.604% * 25.0839% (0.42 0.02 0.02) = 24.250% kept QG2 THR 10 - HN GLU- 98 17.76 +/- 4.09 16.443% * 12.5922% (0.21 0.02 0.02) = 17.250% kept HB VAL 4 - HN GLU- 98 29.28 +/- 8.67 8.452% * 13.0073% (0.22 0.02 0.02) = 9.159% kept HG LEU 37 - HN GLU- 98 23.61 +/- 7.51 11.248% * 5.2884% (0.09 0.02 0.02) = 4.956% kept QD LYS+ 109 - HN GLU- 98 27.32 +/- 4.66 3.554% * 14.0594% (0.24 0.02 0.02) = 4.162% kept HD2 LYS+ 33 - HN GLU- 98 23.84 +/- 6.90 7.036% * 4.1232% (0.07 0.02 0.02) = 2.417% kept QB LYS+ 119 - HN GLU- 98 52.00 +/- 6.68 0.561% * 7.4299% (0.12 0.02 0.02) = 0.347% kept QB LYS+ 120 - HN GLU- 98 54.88 +/- 7.70 0.550% * 7.4299% (0.12 0.02 0.02) = 0.340% kept Distance limit 5.27 A violated in 19 structures by 5.03 A, eliminated. Peak unassigned. Peak 1913 (3.00, 8.14, 121.54 ppm): 12 chemical-shift based assignments, quality = 0.383, support = 3.89, residual support = 52.4: O HB2 TYR 100 - HN TYR 100 3.40 +/- 0.36 87.927% * 99.2056% (0.38 10.0 3.89 52.41) = 99.990% kept HD3 ARG+ 47 - HN TYR 107 31.07 +/-10.49 1.312% * 0.1130% (0.44 1.0 0.02 0.02) = 0.002% HB2 ASP- 52 - HN TYR 107 36.22 +/-12.17 1.324% * 0.1023% (0.39 1.0 0.02 0.02) = 0.002% HD3 ARG+ 47 - HN TYR 100 19.64 +/- 5.84 1.222% * 0.1096% (0.42 1.0 0.02 0.02) = 0.002% HE3 LYS+ 32 - HN TYR 107 33.02 +/-11.67 1.525% * 0.0692% (0.27 1.0 0.02 0.02) = 0.001% HB2 ASP- 52 - HN TYR 100 26.11 +/- 7.70 0.703% * 0.0992% (0.38 1.0 0.02 0.02) = 0.001% HB2 TYR 100 - HN TYR 107 18.66 +/- 2.02 0.664% * 0.1023% (0.39 1.0 0.02 0.02) = 0.001% HB3 PHE 91 - HN TYR 100 17.06 +/- 3.25 2.188% * 0.0308% (0.12 1.0 0.02 0.02) = 0.001% HE2 LYS+ 58 - HN TYR 107 35.19 +/-11.83 1.865% * 0.0352% (0.14 1.0 0.02 0.02) = 0.001% HE3 LYS+ 32 - HN TYR 100 23.82 +/- 6.38 0.553% * 0.0671% (0.26 1.0 0.02 0.02) = 0.000% HE2 LYS+ 58 - HN TYR 100 25.21 +/- 7.11 0.497% * 0.0341% (0.13 1.0 0.02 0.02) = 0.000% HB3 PHE 91 - HN TYR 107 31.07 +/- 7.30 0.221% * 0.0317% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 1914 (1.66, 8.14, 121.54 ppm): 22 chemical-shift based assignments, quality = 0.426, support = 1.77, residual support = 6.75: QD LYS+ 99 - HN TYR 100 3.76 +/- 0.58 82.477% * 86.6376% (0.43 1.77 6.76) = 99.848% kept HB3 LYS+ 58 - HN TYR 107 34.94 +/-11.43 1.631% * 1.0086% (0.44 0.02 0.02) = 0.023% HG LEU 7 - HN TYR 100 25.40 +/- 8.46 1.432% * 0.9455% (0.41 0.02 0.02) = 0.019% QD LYS+ 99 - HN TYR 107 18.79 +/- 3.23 1.196% * 1.0076% (0.44 0.02 0.02) = 0.017% HB2 LEU 7 - HN TYR 100 24.40 +/- 8.04 1.444% * 0.8183% (0.36 0.02 0.02) = 0.017% QD LYS+ 92 - HN TYR 100 14.63 +/- 3.40 2.412% * 0.4028% (0.18 0.02 0.02) = 0.014% QG2 THR 10 - HN TYR 100 18.12 +/- 5.10 1.535% * 0.5503% (0.24 0.02 0.02) = 0.012% QG2 THR 10 - HN TYR 107 27.34 +/- 8.78 1.056% * 0.5672% (0.25 0.02 0.02) = 0.008% HB2 ARG+ 47 - HN TYR 100 20.14 +/- 5.10 2.039% * 0.2724% (0.12 0.02 0.02) = 0.008% HB3 LYS+ 58 - HN TYR 100 25.03 +/- 6.61 0.561% * 0.9786% (0.43 0.02 0.02) = 0.008% HG LEU 7 - HN TYR 107 35.20 +/-12.26 0.559% * 0.9745% (0.43 0.02 0.02) = 0.008% HB2 LEU 7 - HN TYR 107 34.42 +/-11.70 0.449% * 0.8435% (0.37 0.02 0.02) = 0.005% HB2 ARG+ 47 - HN TYR 107 31.40 +/-10.31 1.059% * 0.2808% (0.12 0.02 0.02) = 0.004% QD LYS+ 92 - HN TYR 107 28.05 +/- 6.28 0.465% * 0.4151% (0.18 0.02 0.02) = 0.003% QB LYS+ 118 - HN TYR 107 32.58 +/- 3.23 0.176% * 1.0009% (0.44 0.02 0.02) = 0.002% HG2 LYS+ 34 - HN TYR 100 24.75 +/- 8.05 0.794% * 0.1512% (0.07 0.02 0.02) = 0.002% QB LYS+ 118 - HN TYR 100 47.22 +/- 6.64 0.066% * 0.9710% (0.42 0.02 0.02) = 0.001% HG2 LYS+ 34 - HN TYR 107 33.90 +/-11.97 0.385% * 0.1558% (0.07 0.02 0.02) = 0.001% QD LYS+ 119 - HN TYR 107 37.76 +/- 2.66 0.100% * 0.5717% (0.25 0.02 0.02) = 0.001% QD LYS+ 120 - HN TYR 107 41.14 +/- 3.50 0.080% * 0.4527% (0.20 0.02 0.02) = 0.001% QD LYS+ 119 - HN TYR 100 52.11 +/- 6.40 0.044% * 0.5547% (0.24 0.02 0.02) = 0.000% QD LYS+ 120 - HN TYR 100 55.01 +/- 7.60 0.041% * 0.4392% (0.19 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 1915 (3.01, 8.34, 122.86 ppm): 15 chemical-shift based assignments, quality = 0.839, support = 4.31, residual support = 17.9: HB2 TYR 100 - HN GLU- 101 2.84 +/- 0.40 83.497% * 98.5616% (0.84 4.31 17.88) = 99.987% kept HB2 ASP- 52 - HN GLU- 101 27.05 +/- 8.35 1.188% * 0.2779% (0.51 0.02 0.02) = 0.004% HD3 ARG+ 47 - HN GLU- 101 20.94 +/- 5.94 0.837% * 0.3668% (0.67 0.02 0.02) = 0.004% HE2 LYS+ 58 - HN GLU- 101 26.19 +/- 7.43 0.436% * 0.2779% (0.51 0.02 0.02) = 0.001% HE2 LYS+ 58 - HN LEU 28 11.44 +/- 2.96 4.454% * 0.0224% (0.04 0.02 0.02) = 0.001% HE3 LYS+ 32 - HN LEU 28 7.99 +/- 1.26 6.181% * 0.0114% (0.02 0.02 5.47) = 0.001% HE3 LYS+ 32 - HN GLU- 101 24.63 +/- 6.50 0.278% * 0.1414% (0.26 0.02 0.02) = 0.000% HB2 ASP- 52 - HN LEU 28 11.81 +/- 1.68 1.593% * 0.0224% (0.04 0.02 0.02) = 0.000% HD3 ARG+ 47 - HN LEU 28 17.09 +/- 1.67 0.474% * 0.0296% (0.05 0.02 0.02) = 0.000% HE2 LYS+ 58 - HN ASP- 112 46.58 +/-15.09 0.231% * 0.0460% (0.08 0.02 0.02) = 0.000% HB2 TYR 100 - HN LEU 28 26.72 +/- 7.51 0.240% * 0.0369% (0.07 0.02 0.02) = 0.000% HD3 ARG+ 47 - HN ASP- 112 43.00 +/-13.11 0.126% * 0.0607% (0.11 0.02 0.02) = 0.000% HB2 ASP- 52 - HN ASP- 112 47.76 +/-15.05 0.146% * 0.0460% (0.08 0.02 0.02) = 0.000% HB2 TYR 100 - HN ASP- 112 33.38 +/- 4.45 0.082% * 0.0756% (0.14 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN ASP- 112 44.11 +/-15.26 0.237% * 0.0234% (0.04 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 1916 (2.87, 8.34, 122.86 ppm): 6 chemical-shift based assignments, quality = 0.61, support = 4.31, residual support = 17.9: HB3 TYR 100 - HN GLU- 101 3.91 +/- 0.21 96.292% * 99.0981% (0.61 4.31 17.88) = 99.985% kept HB2 ASP- 83 - HN GLU- 101 21.91 +/- 6.34 2.051% * 0.6329% (0.84 0.02 0.02) = 0.014% HB2 ASP- 83 - HN ASP- 112 42.90 +/-13.66 0.258% * 0.1047% (0.14 0.02 0.02) = 0.000% HB3 TYR 100 - HN LEU 28 26.72 +/- 7.32 0.686% * 0.0371% (0.05 0.02 0.02) = 0.000% HB2 ASP- 83 - HN LEU 28 23.14 +/- 1.28 0.491% * 0.0511% (0.07 0.02 0.02) = 0.000% HB3 TYR 100 - HN ASP- 112 34.16 +/- 4.57 0.222% * 0.0760% (0.10 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 1917 (1.89, 8.34, 122.86 ppm): 30 chemical-shift based assignments, quality = 0.824, support = 3.43, residual support = 16.5: O QB GLU- 101 - HN GLU- 101 2.37 +/- 0.22 74.447% * 99.3153% (0.82 10.0 3.43 16.54) = 99.994% kept QB GLU- 98 - HN GLU- 101 7.36 +/- 0.51 2.898% * 0.0909% (0.75 1.0 0.02 0.02) = 0.004% QB GLU- 89 - HN GLU- 101 19.20 +/- 4.20 0.262% * 0.1011% (0.84 1.0 0.02 0.02) = 0.000% HB VAL 39 - HN GLU- 101 23.99 +/- 6.76 0.188% * 0.0993% (0.82 1.0 0.02 0.02) = 0.000% QB GLU- 60 - HN GLU- 101 20.54 +/- 5.56 0.321% * 0.0574% (0.48 1.0 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN LEU 28 5.31 +/- 0.75 7.530% * 0.0020% (0.02 1.0 0.02 6.73) = 0.000% HB2 LYS+ 69 - HN LEU 28 7.76 +/- 1.16 2.767% * 0.0050% (0.04 1.0 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN LEU 28 9.86 +/- 2.67 5.278% * 0.0025% (0.02 1.0 0.02 0.02) = 0.000% QB GLU- 94 - HN GLU- 101 15.04 +/- 2.17 0.464% * 0.0177% (0.15 1.0 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN GLU- 101 30.19 +/- 9.04 0.121% * 0.0615% (0.51 1.0 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN GLU- 101 25.00 +/- 7.10 0.160% * 0.0454% (0.38 1.0 0.02 0.02) = 0.000% HB VAL 39 - HN LEU 28 15.44 +/- 2.69 0.869% * 0.0080% (0.07 1.0 0.02 0.02) = 0.000% QB GLU- 60 - HN LEU 28 9.96 +/- 0.98 1.282% * 0.0046% (0.04 1.0 0.02 0.31) = 0.000% HB3 LYS+ 33 - HN LEU 28 8.97 +/- 1.17 1.618% * 0.0037% (0.03 1.0 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN GLU- 101 26.19 +/- 7.22 0.125% * 0.0313% (0.26 1.0 0.02 0.02) = 0.000% QB GLU- 98 - HN LEU 28 23.83 +/- 6.78 0.343% * 0.0073% (0.06 1.0 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN GLU- 101 28.74 +/- 7.96 0.093% * 0.0253% (0.21 1.0 0.02 0.02) = 0.000% QB GLU- 101 - HN LEU 28 25.27 +/- 7.30 0.179% * 0.0080% (0.07 1.0 0.02 0.02) = 0.000% QB GLU- 60 - HN ASP- 112 39.51 +/-12.60 0.129% * 0.0095% (0.08 1.0 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN ASP- 112 44.13 +/-15.95 0.149% * 0.0075% (0.06 1.0 0.02 0.02) = 0.000% QB GLU- 89 - HN LEU 28 21.25 +/- 3.01 0.135% * 0.0082% (0.07 1.0 0.02 0.02) = 0.000% HB VAL 39 - HN ASP- 112 44.44 +/-14.85 0.062% * 0.0164% (0.14 1.0 0.02 0.02) = 0.000% QB GLU- 101 - HN ASP- 112 28.89 +/- 3.06 0.049% * 0.0164% (0.14 1.0 0.02 0.02) = 0.000% QB GLU- 89 - HN ASP- 112 39.19 +/-10.47 0.041% * 0.0167% (0.14 1.0 0.02 0.02) = 0.000% QB GLU- 98 - HN ASP- 112 32.99 +/- 4.61 0.036% * 0.0150% (0.12 1.0 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN ASP- 112 47.24 +/-16.58 0.118% * 0.0042% (0.03 1.0 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN ASP- 112 48.46 +/-16.57 0.047% * 0.0102% (0.08 1.0 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN ASP- 112 46.36 +/-15.19 0.084% * 0.0052% (0.04 1.0 0.02 0.02) = 0.000% QB GLU- 94 - HN LEU 28 23.58 +/- 6.63 0.181% * 0.0014% (0.01 1.0 0.02 0.02) = 0.000% QB GLU- 94 - HN ASP- 112 37.82 +/- 6.79 0.024% * 0.0029% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 1918 (2.17, 8.34, 122.86 ppm): 36 chemical-shift based assignments, quality = 0.748, support = 3.42, residual support = 16.4: QG GLU- 101 - HN GLU- 101 3.10 +/- 0.72 53.781% * 89.7933% (0.75 3.43 16.54) = 99.116% kept HB2 MET 26 - HN LEU 28 6.41 +/- 0.66 8.109% * 4.5226% (0.05 2.80 1.12) = 0.753% kept QG GLU- 98 - HN GLU- 101 7.48 +/- 1.21 7.399% * 0.5519% (0.80 0.02 0.02) = 0.084% QG GLU- 89 - HN GLU- 101 19.72 +/- 4.44 0.757% * 0.4007% (0.58 0.02 0.02) = 0.006% HG LEU 68 - HN LEU 28 7.46 +/- 1.50 8.860% * 0.0323% (0.05 0.02 0.02) = 0.006% HB2 LEU 68 - HN LEU 28 7.89 +/- 1.19 6.720% * 0.0377% (0.05 0.02 0.02) = 0.005% HB2 GLU- 36 - HN GLU- 101 23.17 +/- 6.76 0.326% * 0.5519% (0.80 0.02 0.02) = 0.004% HG3 GLU- 19 - HN GLU- 101 27.87 +/- 8.63 0.329% * 0.4671% (0.67 0.02 0.02) = 0.003% HB ILE 48 - HN GLU- 101 22.88 +/- 5.56 0.324% * 0.4458% (0.64 0.02 0.02) = 0.003% HB2 LEU 68 - HN GLU- 101 27.60 +/- 8.21 0.283% * 0.4671% (0.67 0.02 0.02) = 0.003% HG3 GLU- 3 - HN GLU- 101 32.66 +/-10.94 0.315% * 0.3538% (0.51 0.02 0.02) = 0.002% HG LEU 68 - HN GLU- 101 27.67 +/- 8.26 0.258% * 0.4007% (0.58 0.02 0.02) = 0.002% HG2 GLU- 3 - HN GLU- 101 32.80 +/-10.91 0.283% * 0.3538% (0.51 0.02 0.02) = 0.002% HB2 MET 26 - HN GLU- 101 29.03 +/- 8.83 0.198% * 0.4007% (0.58 0.02 0.02) = 0.002% HB ILE 48 - HN LEU 28 10.99 +/- 1.80 1.745% * 0.0360% (0.05 0.02 0.02) = 0.001% QG GLU- 98 - HN LEU 28 24.28 +/- 7.08 1.322% * 0.0445% (0.06 0.02 0.02) = 0.001% HB2 GLU- 36 - HN LEU 28 13.07 +/- 1.27 1.007% * 0.0445% (0.06 0.02 0.02) = 0.001% HG2 GLU- 3 - HN LEU 28 13.04 +/- 2.08 1.525% * 0.0286% (0.04 0.02 0.02) = 0.001% HG3 GLU- 3 - HN LEU 28 13.18 +/- 2.15 1.453% * 0.0286% (0.04 0.02 0.02) = 0.001% HG3 GLU- 19 - HN LEU 28 19.71 +/- 3.39 0.982% * 0.0377% (0.05 0.02 0.02) = 0.001% HG3 GLU- 36 - HN GLU- 101 23.14 +/- 6.69 0.328% * 0.0900% (0.13 0.02 0.02) = 0.001% HB2 GLU- 36 - HN ASP- 112 43.68 +/-14.76 0.280% * 0.0913% (0.13 0.02 0.02) = 0.001% QG GLU- 101 - HN LEU 28 25.38 +/- 7.70 0.452% * 0.0422% (0.06 0.02 0.02) = 0.000% HG3 GLU- 19 - HN ASP- 112 46.59 +/-16.58 0.203% * 0.0773% (0.11 0.02 0.02) = 0.000% HB ILE 48 - HN ASP- 112 43.53 +/-14.56 0.171% * 0.0738% (0.11 0.02 0.02) = 0.000% QG GLU- 89 - HN LEU 28 20.55 +/- 2.49 0.277% * 0.0323% (0.05 0.02 0.02) = 0.000% QG GLU- 89 - HN ASP- 112 39.42 +/-11.41 0.135% * 0.0663% (0.10 0.02 0.02) = 0.000% HB2 LEU 68 - HN ASP- 112 46.83 +/-16.24 0.113% * 0.0773% (0.11 0.02 0.02) = 0.000% HG3 GLU- 36 - HN ASP- 112 43.14 +/-15.44 0.577% * 0.0149% (0.02 0.02 0.02) = 0.000% QG GLU- 101 - HN ASP- 112 29.51 +/- 2.65 0.096% * 0.0866% (0.12 0.02 0.02) = 0.000% QG GLU- 98 - HN ASP- 112 33.00 +/- 4.47 0.084% * 0.0913% (0.13 0.02 0.02) = 0.000% HG3 GLU- 36 - HN LEU 28 13.09 +/- 1.32 0.973% * 0.0073% (0.01 0.02 0.02) = 0.000% HG LEU 68 - HN ASP- 112 46.64 +/-16.22 0.098% * 0.0663% (0.10 0.02 0.02) = 0.000% HB2 MET 26 - HN ASP- 112 47.14 +/-16.40 0.094% * 0.0663% (0.10 0.02 0.02) = 0.000% HG3 GLU- 3 - HN ASP- 112 49.74 +/-18.14 0.075% * 0.0585% (0.08 0.02 0.02) = 0.000% HG2 GLU- 3 - HN ASP- 112 49.87 +/-17.99 0.065% * 0.0585% (0.08 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 1919 (2.17, 8.31, 121.80 ppm): 11 chemical-shift based assignments, quality = 0.428, support = 2.89, residual support = 8.8: QG GLU- 101 - HN MET 102 3.45 +/- 0.70 82.203% * 94.2364% (0.43 2.89 8.81) = 99.875% kept QG GLU- 98 - HN MET 102 8.87 +/- 1.03 6.767% * 0.7381% (0.49 0.02 0.02) = 0.064% HG3 GLU- 3 - HN MET 102 34.00 +/-11.35 3.879% * 0.3316% (0.22 0.02 0.02) = 0.017% HG2 GLU- 3 - HN MET 102 34.12 +/-11.28 2.988% * 0.3316% (0.22 0.02 0.02) = 0.013% HB2 GLU- 36 - HN MET 102 25.04 +/- 7.98 0.606% * 1.0532% (0.69 0.02 0.02) = 0.008% QG GLU- 89 - HN MET 102 21.32 +/- 5.43 1.111% * 0.4033% (0.27 0.02 0.02) = 0.006% HB ILE 48 - HN MET 102 24.73 +/- 6.00 0.376% * 1.0532% (0.69 0.02 0.02) = 0.005% HG3 GLU- 19 - HN MET 102 29.17 +/- 9.42 0.622% * 0.5230% (0.34 0.02 0.02) = 0.004% HB2 LEU 68 - HN MET 102 29.20 +/- 8.27 0.473% * 0.5230% (0.34 0.02 0.02) = 0.003% HG LEU 68 - HN MET 102 29.29 +/- 8.37 0.526% * 0.4033% (0.27 0.02 0.02) = 0.003% HB2 MET 26 - HN MET 102 30.61 +/- 9.03 0.450% * 0.4033% (0.27 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1920 (1.89, 8.31, 121.80 ppm): 10 chemical-shift based assignments, quality = 0.668, support = 3.01, residual support = 8.81: QB GLU- 101 - HN MET 102 3.11 +/- 0.32 90.422% * 96.7982% (0.67 3.01 8.81) = 99.957% kept QB GLU- 98 - HN MET 102 8.76 +/- 1.48 5.802% * 0.4117% (0.43 0.02 0.02) = 0.027% QB GLU- 89 - HN MET 102 20.77 +/- 5.12 0.862% * 0.5670% (0.59 0.02 0.02) = 0.006% HB VAL 39 - HN MET 102 25.81 +/- 8.20 0.525% * 0.5188% (0.54 0.02 0.02) = 0.003% QB GLU- 94 - HN MET 102 16.56 +/- 2.20 0.758% * 0.2791% (0.29 0.02 0.02) = 0.002% HB3 LYS+ 33 - HN MET 102 26.82 +/- 7.85 0.316% * 0.5188% (0.54 0.02 0.02) = 0.002% QB GLU- 60 - HN MET 102 22.30 +/- 5.65 0.423% * 0.1887% (0.20 0.02 0.02) = 0.001% HB3 GLN 56 - HN MET 102 27.93 +/- 7.80 0.521% * 0.1511% (0.16 0.02 0.02) = 0.001% HB2 LYS+ 66 - HN MET 102 30.35 +/- 8.23 0.188% * 0.3571% (0.37 0.02 0.02) = 0.001% HB2 LYS+ 69 - HN MET 102 31.73 +/- 9.17 0.185% * 0.2095% (0.22 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 1921 (2.02, 8.31, 121.80 ppm): 14 chemical-shift based assignments, quality = 0.291, support = 1.45, residual support = 3.44: QG MET 102 - HN MET 102 3.47 +/- 0.74 79.473% * 76.7017% (0.29 1.46 3.47) = 99.292% kept QB LYS+ 99 - HN MET 102 7.63 +/- 0.60 10.235% * 2.5048% (0.69 0.02 0.02) = 0.418% kept HB VAL 97 - HN MET 102 13.33 +/- 1.61 2.193% * 1.9529% (0.54 0.02 0.02) = 0.070% QG MET 96 - HN MET 102 13.29 +/- 2.44 2.277% * 1.7553% (0.49 0.02 0.02) = 0.065% HG3 MET 46 - HN MET 102 23.76 +/- 7.54 1.238% * 1.9529% (0.54 0.02 0.02) = 0.039% QB MET 18 - HN MET 102 23.45 +/- 6.20 0.762% * 2.2917% (0.63 0.02 0.02) = 0.028% HG3 GLU- 60 - HN MET 102 24.89 +/- 6.83 0.518% * 2.3589% (0.65 0.02 0.02) = 0.020% HB ILE 79 - HN MET 102 26.21 +/- 6.54 0.433% * 2.5048% (0.69 0.02 0.02) = 0.018% HB3 LYS+ 34 - HN MET 102 26.97 +/- 7.84 0.468% * 1.7553% (0.49 0.02 0.02) = 0.013% HB ILE 9 - HN MET 102 26.23 +/- 6.69 0.449% * 1.3444% (0.37 0.02 0.02) = 0.010% HB2 GLU- 19 - HN MET 102 29.04 +/- 9.41 0.829% * 0.7105% (0.20 0.02 0.02) = 0.010% HG3 GLN 49 - HN MET 102 24.35 +/- 5.22 0.447% * 1.2438% (0.34 0.02 0.02) = 0.009% HB3 MET 26 - HN MET 102 31.03 +/- 9.40 0.598% * 0.5057% (0.14 0.02 0.02) = 0.005% HB VAL 114 - HN MET 102 37.88 +/- 3.30 0.081% * 2.4173% (0.67 0.02 0.02) = 0.003% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 1922 (2.52, 8.31, 121.80 ppm): 4 chemical-shift based assignments, quality = 0.588, support = 0.02, residual support = 0.02: QB MET 96 - HN MET 102 13.74 +/- 2.12 51.006% * 40.9973% (0.69 0.02 0.02) = 69.941% kept HB3 ASP- 63 - HN MET 102 27.67 +/- 7.64 15.555% * 22.0053% (0.37 0.02 0.02) = 11.449% kept HB3 ASP- 30 - HN MET 102 28.76 +/- 8.60 12.196% * 25.3684% (0.43 0.02 0.02) = 10.348% kept HB2 ASP- 90 - HN MET 102 22.01 +/- 5.56 21.243% * 11.6290% (0.20 0.02 0.02) = 8.262% kept Distance limit 4.98 A violated in 20 structures by 7.94 A, eliminated. Peak unassigned. Peak 1923 (7.31, 8.17, 122.08 ppm): 12 chemical-shift based assignments, quality = 0.441, support = 0.02, residual support = 0.02: HN THR 14 - HN MET 96 19.24 +/- 3.13 12.597% * 39.5056% (0.73 0.02 0.02) = 46.385% kept HE1 HIS 80 - HN MET 96 18.56 +/- 3.33 13.176% * 13.2088% (0.24 0.02 0.02) = 16.221% kept HN THR 41 - HN MET 96 22.08 +/- 6.82 9.711% * 16.0618% (0.30 0.02 0.02) = 14.538% kept HN THR 14 - HN LYS+ 99 21.33 +/- 3.81 9.604% * 7.8076% (0.14 0.02 0.02) = 6.989% kept HN VAL 38 - HN MET 96 22.15 +/- 6.75 9.283% * 6.6032% (0.12 0.02 0.02) = 5.714% kept HN THR 41 - HN LYS+ 99 22.81 +/- 7.66 8.970% * 3.1743% (0.06 0.02 0.02) = 2.654% kept HE1 HIS 80 - HN LYS+ 99 20.14 +/- 3.77 9.135% * 2.6105% (0.05 0.02 0.02) = 2.223% kept HN THR 14 - HN TYR 107 32.33 +/- 9.89 4.109% * 5.0959% (0.09 0.02 0.02) = 1.951% kept HN THR 41 - HN TYR 107 32.78 +/-12.73 7.983% * 2.0718% (0.04 0.02 0.02) = 1.542% kept HN VAL 38 - HN LYS+ 99 22.89 +/- 7.54 7.939% * 1.3050% (0.02 0.02 0.02) = 0.966% kept HE1 HIS 80 - HN TYR 107 32.25 +/- 8.65 2.797% * 1.7038% (0.03 0.02 0.02) = 0.444% kept HN VAL 38 - HN TYR 107 33.20 +/-12.11 4.696% * 0.8518% (0.02 0.02 0.02) = 0.373% kept Distance limit 5.34 A violated in 19 structures by 7.10 A, eliminated. Peak unassigned. Peak 1924 (3.78, 8.18, 110.29 ppm): 2 chemical-shift based assignments, quality = 0.42, support = 2.54, residual support = 9.07: O HA2 GLY 108 - HN GLY 108 2.68 +/- 0.21 99.444% * 99.8920% (0.42 10.0 2.54 9.07) = 99.999% kept HA2 GLY 53 - HN GLY 108 38.93 +/-13.30 0.556% * 0.1080% (0.45 1.0 0.02 0.02) = 0.001% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 1925 (3.87, 8.18, 110.29 ppm): 11 chemical-shift based assignments, quality = 0.833, support = 2.54, residual support = 9.07: O HA1 GLY 108 - HN GLY 108 2.81 +/- 0.15 94.524% * 99.3197% (0.83 10.0 2.54 9.07) = 99.996% kept HA VAL 39 - HN GLY 108 35.56 +/-13.16 1.125% * 0.1027% (0.86 1.0 0.02 0.02) = 0.001% HB THR 41 - HN GLY 108 34.71 +/-13.14 0.788% * 0.1009% (0.85 1.0 0.02 0.02) = 0.001% HB3 SER 45 - HN GLY 108 32.95 +/-12.89 0.683% * 0.0860% (0.72 1.0 0.02 0.02) = 0.001% HA LEU 68 - HN GLY 108 37.49 +/-13.11 0.445% * 0.0860% (0.72 1.0 0.02 0.02) = 0.000% HB3 SER 67 - HN GLY 108 38.52 +/-13.15 0.253% * 0.0950% (0.80 1.0 0.02 0.02) = 0.000% QB SER 103 - HN GLY 108 13.99 +/- 1.24 0.911% * 0.0229% (0.19 1.0 0.02 0.02) = 0.000% HA VAL 38 - HN GLY 108 35.54 +/-13.20 0.623% * 0.0257% (0.22 1.0 0.02 0.02) = 0.000% QB SER 95 - HN GLY 108 27.64 +/- 4.95 0.145% * 0.1009% (0.85 1.0 0.02 0.02) = 0.000% HA LYS+ 33 - HN GLY 108 34.60 +/-12.58 0.263% * 0.0318% (0.27 1.0 0.02 0.02) = 0.000% HD2 PRO 17 - HN GLY 108 36.32 +/-10.83 0.240% * 0.0286% (0.24 1.0 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 1926 (3.07, 8.18, 110.29 ppm): 5 chemical-shift based assignments, quality = 0.523, support = 4.03, residual support = 16.5: HB2 TYR 107 - HN GLY 108 3.97 +/- 0.38 97.022% * 97.0019% (0.52 4.04 16.46) = 99.977% kept HB2 ASN 12 - HN GLY 108 33.75 +/-10.60 1.577% * 0.7108% (0.77 0.02 0.02) = 0.012% HD2 ARG+ 47 - HN GLY 108 33.26 +/-10.53 0.608% * 0.7908% (0.86 0.02 0.02) = 0.005% HE2 LYS+ 34 - HN GLY 108 35.20 +/-13.04 0.436% * 0.7108% (0.77 0.02 0.02) = 0.003% HB2 PHE 91 - HN GLY 108 33.36 +/- 7.16 0.357% * 0.7856% (0.86 0.02 0.02) = 0.003% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 1927 (2.96, 8.18, 110.29 ppm): 9 chemical-shift based assignments, quality = 0.691, support = 3.89, residual support = 16.4: HB3 TYR 107 - HN GLY 108 3.29 +/- 0.78 86.742% * 96.8740% (0.69 3.89 16.46) = 99.947% kept HE3 LYS+ 58 - HN GLY 108 37.54 +/-13.06 8.321% * 0.3271% (0.45 0.02 0.02) = 0.032% HE2 LYS+ 33 - HN GLY 108 34.98 +/-13.10 1.395% * 0.3271% (0.45 0.02 0.02) = 0.005% HB2 PHE 51 - HN GLY 108 36.71 +/-11.66 0.723% * 0.4751% (0.66 0.02 0.02) = 0.004% HD3 LYS+ 33 - HN GLY 108 34.38 +/-13.02 0.890% * 0.3271% (0.45 0.02 0.02) = 0.003% HB2 ASP- 55 - HN GLY 108 38.23 +/-12.28 0.363% * 0.6162% (0.86 0.02 0.02) = 0.003% HG2 MET 26 - HN GLY 108 37.90 +/-12.93 0.363% * 0.5881% (0.82 0.02 0.02) = 0.003% HE3 LYS+ 32 - HN GLY 108 34.93 +/-12.17 0.978% * 0.1384% (0.19 0.02 0.02) = 0.002% HB3 PHE 91 - HN GLY 108 33.33 +/- 7.44 0.226% * 0.3271% (0.45 0.02 0.02) = 0.001% Distance limit 5.49 A violated in 0 structures by 0.00 A, kept. Peak 1928 (3.06, 8.16, 121.99 ppm): 10 chemical-shift based assignments, quality = 0.296, support = 3.51, residual support = 51.2: O HB2 TYR 107 - HN TYR 107 2.87 +/- 0.42 92.885% * 99.1778% (0.30 10.0 3.51 51.20) = 99.993% kept HB2 PHE 91 - HN MET 96 11.51 +/- 1.19 1.883% * 0.0898% (0.27 1.0 0.02 0.02) = 0.002% HD2 ARG+ 47 - HN MET 96 18.41 +/- 4.72 1.142% * 0.0937% (0.28 1.0 0.02 0.02) = 0.001% HE2 LYS+ 34 - HN MET 96 23.71 +/- 7.05 0.845% * 0.1119% (0.33 1.0 0.02 0.02) = 0.001% HB2 ASN 12 - HN TYR 107 31.70 +/-10.71 1.248% * 0.0671% (0.20 1.0 0.02 0.02) = 0.001% HD2 ARG+ 47 - HN TYR 107 31.10 +/-10.41 0.778% * 0.0924% (0.28 1.0 0.02 0.02) = 0.001% HE2 LYS+ 34 - HN TYR 107 33.33 +/-12.50 0.418% * 0.1103% (0.33 1.0 0.02 0.02) = 0.001% HB2 ASN 12 - HN MET 96 18.82 +/- 2.14 0.468% * 0.0680% (0.20 1.0 0.02 0.02) = 0.000% HB2 PHE 91 - HN TYR 107 31.14 +/- 6.97 0.189% * 0.0886% (0.26 1.0 0.02 0.02) = 0.000% HB2 TYR 107 - HN MET 96 28.61 +/- 4.45 0.144% * 0.1006% (0.30 1.0 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 1930 (3.87, 8.00, 120.83 ppm): 11 chemical-shift based assignments, quality = 0.462, support = 2.24, residual support = 4.48: O HA1 GLY 108 - HN LYS+ 109 2.53 +/- 0.41 93.876% * 99.3197% (0.46 10.0 2.24 4.48) = 99.995% kept HB THR 41 - HN LYS+ 109 36.05 +/-14.02 1.189% * 0.1009% (0.47 1.0 0.02 0.02) = 0.001% HA VAL 39 - HN LYS+ 109 36.83 +/-14.10 0.952% * 0.1027% (0.48 1.0 0.02 0.02) = 0.001% HA LEU 68 - HN LYS+ 109 38.53 +/-14.49 0.841% * 0.0860% (0.40 1.0 0.02 0.02) = 0.001% HB3 SER 45 - HN LYS+ 109 34.59 +/-13.46 0.651% * 0.0860% (0.40 1.0 0.02 0.02) = 0.001% HB3 SER 67 - HN LYS+ 109 39.48 +/-14.47 0.535% * 0.0950% (0.44 1.0 0.02 0.02) = 0.001% HA VAL 38 - HN LYS+ 109 36.63 +/-14.42 0.804% * 0.0257% (0.12 1.0 0.02 0.02) = 0.000% QB SER 95 - HN LYS+ 109 29.29 +/- 5.62 0.134% * 0.1009% (0.47 1.0 0.02 0.02) = 0.000% QB SER 103 - HN LYS+ 109 16.26 +/- 1.71 0.465% * 0.0229% (0.11 1.0 0.02 0.02) = 0.000% HA LYS+ 33 - HN LYS+ 109 35.70 +/-13.99 0.316% * 0.0318% (0.15 1.0 0.02 0.02) = 0.000% HD2 PRO 17 - HN LYS+ 109 37.49 +/-11.79 0.238% * 0.0286% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 1931 (3.78, 8.00, 120.83 ppm): 2 chemical-shift based assignments, quality = 0.233, support = 2.24, residual support = 4.48: O HA2 GLY 108 - HN LYS+ 109 3.21 +/- 0.43 99.425% * 99.8920% (0.23 10.0 2.24 4.48) = 99.999% kept HA2 GLY 53 - HN LYS+ 109 40.19 +/-13.84 0.575% * 0.1080% (0.25 1.0 0.02 0.02) = 0.001% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 1932 (1.71, 8.00, 120.83 ppm): 9 chemical-shift based assignments, quality = 0.478, support = 1.8, residual support = 6.86: QD LYS+ 109 - HN LYS+ 109 3.37 +/- 0.39 96.239% * 93.2871% (0.48 1.80 6.87) = 99.969% kept HD2 LYS+ 33 - HN LYS+ 109 35.40 +/-14.22 1.192% * 0.7151% (0.33 0.02 0.02) = 0.009% HG LEU 37 - HN LYS+ 109 36.51 +/-14.05 0.806% * 0.7956% (0.37 0.02 0.02) = 0.007% HB3 LYS+ 58 - HN LYS+ 109 38.21 +/-13.45 0.427% * 0.9143% (0.42 0.02 0.02) = 0.004% QG2 THR 10 - HN LYS+ 109 30.10 +/-10.38 0.688% * 0.4454% (0.20 0.02 0.02) = 0.003% HB VAL 4 - HN LYS+ 109 40.54 +/-15.38 0.190% * 1.0318% (0.47 0.02 0.02) = 0.002% QB LYS+ 92 - HN LYS+ 109 31.46 +/- 6.54 0.193% * 1.0047% (0.46 0.02 0.02) = 0.002% QB LYS+ 119 - HN LYS+ 109 30.80 +/- 1.94 0.153% * 0.9030% (0.42 0.02 0.02) = 0.002% QB LYS+ 120 - HN LYS+ 109 34.27 +/- 2.43 0.113% * 0.9030% (0.42 0.02 0.02) = 0.001% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 1933 (1.79, 8.00, 120.83 ppm): 6 chemical-shift based assignments, quality = 0.37, support = 0.02, residual support = 0.02: QB GLU- 3 - HN LYS+ 109 37.49 +/-14.11 15.489% * 24.2303% (0.48 0.02 0.02) = 24.112% kept HD2 LYS+ 20 - HN LYS+ 109 37.21 +/-13.99 15.415% * 21.0180% (0.42 0.02 0.02) = 20.815% kept HB3 LYS+ 66 - HN LYS+ 109 39.85 +/-14.67 13.379% * 21.7304% (0.43 0.02 0.02) = 18.679% kept HB2 LEU 61 - HN LYS+ 109 36.90 +/-13.17 16.061% * 16.6440% (0.33 0.02 0.02) = 17.174% kept HB3 LYS+ 58 - HN LYS+ 109 38.21 +/-13.45 14.446% * 10.5649% (0.21 0.02 0.02) = 9.805% kept QG2 THR 10 - HN LYS+ 109 30.10 +/-10.38 25.210% * 5.8124% (0.11 0.02 0.02) = 9.414% kept Distance limit 4.43 A violated in 20 structures by 20.03 A, eliminated. Peak unassigned. Peak 1934 (1.13, 8.23, 115.00 ppm): 9 chemical-shift based assignments, quality = 0.155, support = 1.27, residual support = 2.26: QG2 THR 111 - HN THR 111 2.72 +/- 0.47 98.390% * 68.3104% (0.16 1.27 2.27) = 99.902% kept QG2 THR 14 - HN THR 111 33.77 +/-11.36 0.394% * 5.5161% (0.80 0.02 0.02) = 0.032% HB3 LYS+ 20 - HN THR 111 41.76 +/-15.34 0.266% * 4.4663% (0.64 0.02 0.02) = 0.018% HB3 LEU 68 - HN THR 111 43.77 +/-15.41 0.160% * 5.9358% (0.86 0.02 0.02) = 0.014% QG2 THR 2 - HN THR 111 39.04 +/-13.46 0.158% * 5.3352% (0.77 0.02 0.02) = 0.012% HG3 ARG+ 78 - HN THR 111 42.60 +/-13.64 0.106% * 5.9358% (0.86 0.02 0.02) = 0.009% QG2 THR 10 - HN THR 111 34.30 +/-11.39 0.233% * 2.2062% (0.32 0.02 0.02) = 0.008% HG3 LYS+ 20 - HN THR 111 41.82 +/-14.80 0.191% * 1.0772% (0.16 0.02 0.02) = 0.003% HG2 ARG+ 74 - HN THR 111 45.70 +/-16.46 0.101% * 1.2172% (0.18 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 1935 (2.50, 8.07, 121.86 ppm): 12 chemical-shift based assignments, quality = 0.162, support = 3.06, residual support = 21.7: O HB3 ASP- 30 - HN ASP- 30 2.89 +/- 0.50 92.132% * 98.8834% (0.16 10.0 3.06 21.70) = 99.991% kept HB3 ASP- 63 - HN ASP- 30 8.12 +/- 0.90 6.077% * 0.1071% (0.18 1.0 0.02 0.02) = 0.007% HB3 ASP- 63 - HN VAL 114 50.94 +/-16.27 0.172% * 0.2841% (0.47 1.0 0.02 0.02) = 0.001% HB3 ASP- 30 - HN VAL 114 50.76 +/-17.28 0.105% * 0.2622% (0.43 1.0 0.02 0.02) = 0.000% QB ASP- 15 - HN VAL 114 43.26 +/-13.27 0.145% * 0.1468% (0.24 1.0 0.02 0.02) = 0.000% QB ASP- 15 - HN ASP- 30 22.78 +/- 2.73 0.274% * 0.0554% (0.09 1.0 0.02 0.02) = 0.000% HB3 ASP- 54 - HN ASP- 30 20.53 +/- 1.72 0.319% * 0.0308% (0.05 1.0 0.02 0.02) = 0.000% QB MET 96 - HN ASP- 30 23.39 +/- 5.81 0.370% * 0.0216% (0.04 1.0 0.02 0.02) = 0.000% HB3 ASP- 54 - HN VAL 114 53.26 +/-16.09 0.082% * 0.0817% (0.13 1.0 0.02 0.02) = 0.000% HB3 ASP- 90 - HN ASP- 30 23.43 +/- 2.19 0.222% * 0.0191% (0.03 1.0 0.02 0.02) = 0.000% HB3 ASP- 90 - HN VAL 114 48.05 +/-12.71 0.057% * 0.0505% (0.08 1.0 0.02 0.02) = 0.000% QB MET 96 - HN VAL 114 41.45 +/- 6.51 0.045% * 0.0574% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 1936 (2.61, 8.07, 121.86 ppm): 20 chemical-shift based assignments, quality = 0.196, support = 4.69, residual support = 32.5: QB ASN 29 - HN ASP- 30 3.30 +/- 0.37 69.971% * 77.7479% (0.20 4.81 33.22) = 95.395% kept HE2 LYS+ 32 - HN ASP- 30 6.19 +/- 1.52 22.345% * 11.2790% (0.06 2.26 19.11) = 4.419% kept HB3 ASP- 70 - HN ASP- 30 10.68 +/- 1.00 2.252% * 4.0594% (0.08 0.67 0.02) = 0.160% kept HB3 ASP- 6 - HN ASP- 30 16.57 +/- 1.38 0.631% * 0.3176% (0.20 0.02 0.02) = 0.004% HB3 TYR 5 - HN ASP- 30 12.52 +/- 1.03 1.487% * 0.1216% (0.08 0.02 0.02) = 0.003% QB ASN 29 - HN VAL 114 45.27 +/-14.97 0.201% * 0.8574% (0.54 0.02 0.02) = 0.003% HB3 HIS 80 - HN ASP- 30 14.83 +/- 1.14 0.833% * 0.1965% (0.12 0.02 0.02) = 0.003% HB3 ASP- 75 - HN ASP- 30 16.40 +/- 1.03 0.629% * 0.2595% (0.16 0.02 0.02) = 0.003% QE LYS+ 99 - HN ASP- 30 23.89 +/- 7.62 0.383% * 0.3212% (0.20 0.02 0.02) = 0.002% HB3 ASP- 6 - HN VAL 114 52.90 +/-18.33 0.143% * 0.8423% (0.53 0.02 0.02) = 0.002% HB3 ASP- 75 - HN VAL 114 53.95 +/-18.31 0.077% * 0.6881% (0.43 0.02 0.02) = 0.001% QE LYS+ 99 - HN VAL 114 36.29 +/- 4.60 0.060% * 0.8517% (0.53 0.02 0.02) = 0.001% HB3 ASP- 93 - HN ASP- 30 24.65 +/- 5.06 0.247% * 0.1705% (0.11 0.02 0.02) = 0.001% HB3 ASP- 70 - HN VAL 114 53.21 +/-17.53 0.120% * 0.3225% (0.20 0.02 0.02) = 0.001% HE2 LYS+ 32 - HN VAL 114 49.33 +/-16.36 0.122% * 0.2652% (0.17 0.02 0.02) = 0.001% HB3 HIS 80 - HN VAL 114 49.72 +/-14.21 0.056% * 0.5212% (0.33 0.02 0.02) = 0.001% QB MET 102 - HN ASP- 30 25.64 +/- 7.28 0.262% * 0.1105% (0.07 0.02 0.02) = 0.001% HB3 TYR 5 - HN VAL 114 52.34 +/-17.57 0.072% * 0.3225% (0.20 0.02 0.02) = 0.000% QB MET 102 - HN VAL 114 32.67 +/- 2.34 0.077% * 0.2931% (0.18 0.02 0.02) = 0.000% HB3 ASP- 93 - HN VAL 114 47.08 +/- 9.23 0.034% * 0.4521% (0.28 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 1937 (2.03, 8.07, 121.86 ppm): 24 chemical-shift based assignments, quality = 0.525, support = 1.0, residual support = 1.68: O HB VAL 114 - HN VAL 114 3.31 +/- 0.28 76.292% * 95.3627% (0.53 10.0 1.00 1.69) = 99.594% kept HB3 LYS+ 34 - HN ASP- 30 6.71 +/- 1.15 12.247% * 2.3207% (0.08 1.0 1.69 0.92) = 0.389% kept HG3 GLU- 60 - HN ASP- 30 12.02 +/- 1.02 1.860% * 0.3069% (0.13 1.0 0.13 0.02) = 0.008% HB ILE 79 - HN ASP- 30 13.04 +/- 2.19 1.830% * 0.0694% (0.19 1.0 0.02 0.02) = 0.002% QB MET 18 - HN ASP- 30 15.45 +/- 2.18 1.399% * 0.0732% (0.20 1.0 0.02 0.02) = 0.001% HG3 GLN 49 - HN ASP- 30 13.00 +/- 0.74 1.386% * 0.0588% (0.16 1.0 0.02 0.02) = 0.001% QB MET 18 - HN VAL 114 44.36 +/-14.31 0.279% * 0.1941% (0.54 1.0 0.02 0.02) = 0.001% QB LYS+ 99 - HN ASP- 30 23.06 +/- 6.56 0.542% * 0.0694% (0.19 1.0 0.02 0.02) = 0.001% QG MET 96 - HN ASP- 30 23.72 +/- 6.02 0.442% * 0.0694% (0.19 1.0 0.02 0.02) = 0.000% HG3 MET 46 - HN ASP- 30 15.21 +/- 1.55 0.931% * 0.0329% (0.09 1.0 0.02 0.02) = 0.000% HB VAL 114 - HN ASP- 30 50.87 +/-17.00 0.401% * 0.0719% (0.20 1.0 0.02 0.02) = 0.000% HB ILE 79 - HN VAL 114 49.87 +/-16.15 0.144% * 0.1841% (0.51 1.0 0.02 0.02) = 0.000% HB VAL 97 - HN ASP- 30 26.27 +/- 7.17 0.290% * 0.0719% (0.20 1.0 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN VAL 114 49.67 +/-16.64 0.256% * 0.0730% (0.20 1.0 0.02 0.02) = 0.000% HG3 GLU- 60 - HN VAL 114 49.58 +/-15.18 0.120% * 0.1259% (0.35 1.0 0.02 0.02) = 0.000% HG3 GLN 49 - HN VAL 114 49.23 +/-14.13 0.079% * 0.1558% (0.43 1.0 0.02 0.02) = 0.000% HB ILE 9 - HN ASP- 30 17.16 +/- 1.91 0.657% * 0.0183% (0.05 1.0 0.02 0.02) = 0.000% QB LYS+ 99 - HN VAL 114 37.83 +/- 4.24 0.063% * 0.1841% (0.51 1.0 0.02 0.02) = 0.000% QG MET 96 - HN VAL 114 41.27 +/- 6.11 0.053% * 0.1841% (0.51 1.0 0.02 0.02) = 0.000% HB ILE 9 - HN VAL 114 49.33 +/-16.32 0.194% * 0.0485% (0.13 1.0 0.02 0.02) = 0.000% HG3 MET 46 - HN VAL 114 48.36 +/-14.81 0.088% * 0.0872% (0.24 1.0 0.02 0.02) = 0.000% HB VAL 97 - HN VAL 114 45.73 +/- 5.87 0.039% * 0.1907% (0.53 1.0 0.02 0.02) = 0.000% QG MET 102 - HN ASP- 30 26.09 +/- 7.64 0.308% * 0.0129% (0.04 1.0 0.02 0.02) = 0.000% QG MET 102 - HN VAL 114 31.63 +/- 2.36 0.099% * 0.0341% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peaks: selected : 1739 with diagonal assignment : 125 without assignment possibility : 75 with one assignment possibility : 124 with multiple assignment possibilities : 1415 with given assignment possibilities : 0 with unique volume contribution : 629 with multiple volume contributions : 910 eliminated by violation filter : 128 Peaks: selected : 1739 without assignment : 242 with assignment : 1497 with unique assignment : 701 with multiple assignment : 796 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 : 1497 Atoms with eliminated volume contribution > 2.5: HN THR 2 4.0 HN GLU- 3 3.1 QG2 THR 10 5.9 HD21 ASN 12 4.0 HD22 ASN 12 5.0 HN ALA 13 3.0 HN THR 14 6.4 HN TYR 22 3.6 HN SER 27 4.0 HN ASP- 30 3.0 HN LYS+ 33 3.0 HN LYS+ 34 5.0 HN SER 45 2.5 HN ARG+ 47 3.0 HN ILE 48 3.0 HA GLN 49 17.9 HA LEU 50 4.0 HN GLY 53 3.7 HN GLN 56 6.9 HN GLY 59 4.0 HA GLU- 60 2.9 HN ASP- 63 5.2 HN GLY 72 4.0 HN ASP- 75 3.0 HN ASP- 90 3.0 QD PHE 91 3.4 HN MET 96 3.2 HN VAL 97 3.2 HN TYR 107 3.4 HN SER 113 3.0 HN TRP 117 3.3 HN LYS+ 118 3.0 Peak 2 (3.59, 3.59, 54.81 ppm): 1 diagonal assignment: * HA ALA 24 - HA ALA 24 (0.59) kept Peak 3 (0.62, 3.59, 54.81 ppm): 3 chemical-shift based assignments, quality = 0.594, support = 2.94, residual support = 14.2: O QB ALA 24 - HA ALA 24 2.14 +/- 0.01 98.096% * 99.9537% (0.59 10.0 2.94 14.24) = 99.999% kept QD1 LEU 35 - HA ALA 24 9.67 +/- 1.51 1.326% * 0.0309% (0.18 1.0 0.02 0.02) = 0.000% QD1 ILE 48 - HA ALA 24 13.12 +/- 1.55 0.578% * 0.0154% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 4 (0.62, 0.62, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QB ALA 24 - QB ALA 24 Peak unassigned. Peak 6 (3.59, 0.62, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 7 (4.48, 4.48, 52.55 ppm): 1 diagonal assignment: * HA ALA 13 - HA ALA 13 (0.86) kept Peak 8 (1.42, 4.48, 52.55 ppm): 9 chemical-shift based assignments, quality = 0.791, support = 2.91, residual support = 13.9: O QB ALA 13 - HA ALA 13 2.13 +/- 0.01 96.041% * 99.4084% (0.79 10.0 2.91 13.94) = 99.997% kept QG2 THR 10 - HA ALA 13 8.74 +/- 1.09 1.668% * 0.1074% (0.86 1.0 0.02 0.02) = 0.002% HG13 ILE 9 - HA ALA 13 10.48 +/- 1.83 1.234% * 0.0299% (0.24 1.0 0.02 0.02) = 0.000% HG2 LYS+ 58 - HA ALA 13 18.67 +/- 2.51 0.180% * 0.1056% (0.84 1.0 0.02 0.02) = 0.000% HG2 ARG+ 78 - HA ALA 13 13.49 +/- 2.73 0.583% * 0.0213% (0.17 1.0 0.02 0.02) = 0.000% QB ALA 65 - HA ALA 13 22.58 +/- 2.16 0.088% * 0.0823% (0.66 1.0 0.02 0.02) = 0.000% HG3 LYS+ 66 - HA ALA 13 27.14 +/- 2.19 0.050% * 0.1074% (0.86 1.0 0.02 0.02) = 0.000% HG2 LYS+ 66 - HA ALA 13 27.87 +/- 2.66 0.048% * 0.1077% (0.86 1.0 0.02 0.02) = 0.000% HB2 ARG+ 74 - HA ALA 13 21.74 +/- 2.73 0.108% * 0.0299% (0.24 1.0 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 9 (1.42, 1.42, 62.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QB ALA 13 - QB ALA 13 Peak unassigned. Peak 10 (4.48, 1.42, 62.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 11 (4.35, 4.35, 52.55 ppm): 1 diagonal assignment: * HA ALA 65 - HA ALA 65 (0.89) kept Peak 12 (1.40, 4.35, 52.55 ppm): 8 chemical-shift based assignments, quality = 0.834, support = 2.15, residual support = 12.3: O QB ALA 65 - HA ALA 65 2.14 +/- 0.01 93.985% * 44.4995% (0.85 10.0 1.00 2.14 12.06) = 96.718% kept T HG3 LYS+ 66 - HA ALA 65 7.20 +/- 0.29 2.508% * 28.5322% (0.54 1.0 10.00 2.65 20.45) = 1.655% kept T HG2 LYS+ 66 - HA ALA 65 7.08 +/- 0.31 2.638% * 26.6328% (0.51 1.0 10.00 2.59 20.45) = 1.625% kept T HG2 LYS+ 58 - HA ALA 65 14.30 +/- 2.35 0.394% * 0.2109% (0.40 1.0 10.00 0.02 0.02) = 0.002% QG2 THR 10 - HA ALA 65 16.81 +/- 1.63 0.213% * 0.0466% (0.88 1.0 1.00 0.02 0.02) = 0.000% HB2 ARG+ 74 - HA ALA 65 17.84 +/- 1.15 0.169% * 0.0408% (0.77 1.0 1.00 0.02 0.02) = 0.000% QB ALA 13 - HA ALA 65 23.62 +/- 2.18 0.077% * 0.0160% (0.30 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 119 - HA ALA 65 60.80 +/-16.83 0.015% * 0.0211% (0.40 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 13 (5.24, 5.24, 50.28 ppm): 1 diagonal assignment: * HA ALA 81 - HA ALA 81 (0.78) kept Peak 14 (1.06, 5.24, 50.28 ppm): 4 chemical-shift based assignments, quality = 0.651, support = 2.71, residual support = 11.3: O QB ALA 81 - HA ALA 81 2.13 +/- 0.02 83.437% * 69.7550% (0.65 10.0 1.00 2.71 11.07) = 98.756% kept QG2 THR 10 - HA ALA 81 4.39 +/- 1.06 15.118% * 3.1356% (0.16 1.0 1.00 3.63 41.94) = 0.804% kept T HB3 LEU 50 - HA ALA 81 9.64 +/- 0.72 0.958% * 27.0304% (0.74 1.0 10.00 0.68 0.02) = 0.439% kept QD2 LEU 71 - HA ALA 81 12.70 +/- 1.66 0.487% * 0.0790% (0.74 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 15 (1.27, 4.25, 52.55 ppm): 10 chemical-shift based assignments, quality = 0.157, support = 1.27, residual support = 2.27: O QB ALA 116 - HA ALA 116 2.13 +/- 0.02 99.548% * 99.0710% (0.16 10.0 1.27 2.27) = 100.000% kept QG LYS+ 21 - HA ALA 116 52.05 +/-17.76 0.120% * 0.0635% (0.06 1.0 0.02 0.02) = 0.000% HB3 LEU 31 - HA ALA 116 56.66 +/-18.21 0.085% * 0.0890% (0.09 1.0 0.02 0.02) = 0.000% HG LEU 31 - HA ALA 116 56.62 +/-17.88 0.058% * 0.1293% (0.13 1.0 0.02 0.02) = 0.000% HG13 ILE 79 - HA ALA 116 56.20 +/-18.03 0.043% * 0.1468% (0.15 1.0 0.02 0.02) = 0.000% QG2 THR 10 - HA ALA 116 46.33 +/-13.85 0.045% * 0.1241% (0.12 1.0 0.02 0.02) = 0.000% HG LEU 50 - HA ALA 116 56.48 +/-17.38 0.034% * 0.1562% (0.16 1.0 0.02 0.02) = 0.000% QG LYS+ 99 - HA ALA 116 42.64 +/- 4.95 0.015% * 0.1468% (0.15 1.0 0.02 0.02) = 0.000% HB3 LEU 61 - HA ALA 116 56.68 +/-16.71 0.039% * 0.0471% (0.05 1.0 0.02 0.02) = 0.000% QG LYS+ 92 - HA ALA 116 48.66 +/- 9.67 0.013% * 0.0261% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 17 (4.25, 4.25, 52.55 ppm): 1 diagonal assignment: * HA ALA 116 - HA ALA 116 (0.03) kept Peak 18 (1.27, 1.27, 60.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QB ALA 116 - QB ALA 116 Peak unassigned. Peak 19 (4.22, 1.27, 60.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 20 (1.07, 1.07, 63.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QB ALA 81 - QB ALA 81 Peak unassigned. Peak 21 (5.24, 1.07, 63.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 22 (1.40, 1.40, 60.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QB ALA 65 - QB ALA 65 Peak unassigned. Peak 23 (4.34, 1.40, 60.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 24 (5.63, 5.63, 54.16 ppm): 1 diagonal assignment: * HA HIS 80 - HA HIS 80 (0.85) kept Peak 25 (3.29, 5.63, 54.16 ppm): 3 chemical-shift based assignments, quality = 0.708, support = 4.58, residual support = 95.6: O T HB2 HIS 80 - HA HIS 80 2.61 +/- 0.28 96.584% * 99.9304% (0.71 10.0 10.00 4.58 95.63) = 99.999% kept QB TYR 77 - HA HIS 80 8.71 +/- 0.50 2.982% * 0.0311% (0.22 1.0 1.00 0.02 0.02) = 0.001% HD2 ARG+ 74 - HA HIS 80 16.53 +/- 1.10 0.434% * 0.0385% (0.27 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 26 (2.59, 5.63, 54.16 ppm): 8 chemical-shift based assignments, quality = 0.853, support = 4.31, residual support = 95.6: O T HB3 HIS 80 - HA HIS 80 2.83 +/- 0.23 82.101% * 99.4801% (0.85 10.0 10.00 4.31 95.63) = 99.981% kept HB3 ASP- 93 - HA HIS 80 16.82 +/- 4.53 8.610% * 0.1022% (0.88 1.0 1.00 0.02 0.02) = 0.011% QG MET 18 - HA HIS 80 8.15 +/- 1.63 6.041% * 0.0667% (0.57 1.0 1.00 0.02 0.02) = 0.005% HB3 TYR 5 - HA HIS 80 12.96 +/- 0.93 0.926% * 0.1022% (0.88 1.0 1.00 0.02 0.02) = 0.001% HB3 ASP- 6 - HA HIS 80 13.98 +/- 1.15 0.742% * 0.0584% (0.50 1.0 1.00 0.02 0.02) = 0.001% HB3 ASP- 75 - HA HIS 80 16.24 +/- 0.69 0.469% * 0.0861% (0.74 1.0 1.00 0.02 0.02) = 0.000% QE LYS+ 99 - HA HIS 80 19.67 +/- 5.42 0.572% * 0.0542% (0.46 1.0 1.00 0.02 0.02) = 0.000% QB ASN 29 - HA HIS 80 15.48 +/- 1.38 0.540% * 0.0502% (0.43 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 27 (3.31, 3.31, 35.07 ppm): 1 diagonal assignment: * HB2 HIS 80 - HB2 HIS 80 (0.84) kept Peak 28 (2.60, 2.60, 35.07 ppm): 1 diagonal assignment: * HB3 HIS 80 - HB3 HIS 80 (0.88) kept Peak 29 (5.63, 2.60, 35.07 ppm): 1 chemical-shift based assignment, quality = 0.891, support = 4.31, residual support = 95.6: O T HA HIS 80 - HB3 HIS 80 2.83 +/- 0.23 100.000% *100.0000% (0.89 10.0 10.00 4.31 95.63) = 100.000% kept Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 30 (5.63, 3.31, 35.07 ppm): 1 chemical-shift based assignment, quality = 0.874, support = 4.58, residual support = 95.6: O T HA HIS 80 - HB2 HIS 80 2.61 +/- 0.28 100.000% *100.0000% (0.87 10.0 10.00 4.58 95.63) = 100.000% kept Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 31 (3.85, 3.85, 28.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HB THR 41 - HB THR 41 Peak unassigned. Peak 32 (0.96, 3.85, 28.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 33 (4.51, 3.85, 28.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 55 (0.64, 0.64, 52.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QD1 ILE 48 - QD1 ILE 48 Peak unassigned. Peak 56 (0.74, 0.64, 52.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 57 (1.19, 0.64, 52.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 59 (2.15, 0.64, 52.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 60 (1.30, 0.64, 52.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 61 (0.71, 0.71, 53.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QD1 ILE 79 - QD1 ILE 79 Peak unassigned. Peak 62 (0.85, 0.85, 53.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QD1 ILE 9 - QD1 ILE 9 Peak unassigned. Peak 64 (1.44, 0.85, 53.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 65 (1.50, 0.85, 53.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 66 (2.00, 0.85, 53.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 67 (0.83, 0.71, 53.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 68 (1.28, 0.71, 53.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 69 (1.47, 0.71, 53.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 70 (2.02, 0.71, 53.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 71 (5.53, 0.85, 53.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 72 (2.16, 2.16, 38.31 ppm): 1 diagonal assignment: * HB ILE 48 - HB ILE 48 (0.63) kept Peak 73 (0.65, 2.16, 38.31 ppm): 3 chemical-shift based assignments, quality = 0.606, support = 4.85, residual support = 137.3: O QD1 ILE 48 - HB ILE 48 2.93 +/- 0.34 91.488% * 99.8844% (0.61 10.0 4.85 137.36) = 99.992% kept QD1 LEU 31 - HB ILE 48 7.44 +/- 1.32 7.492% * 0.0898% (0.54 1.0 0.02 0.02) = 0.007% QB ALA 24 - HB ILE 48 13.56 +/- 1.06 1.019% * 0.0258% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 74 (0.75, 2.16, 38.31 ppm): 3 chemical-shift based assignments, quality = 0.592, support = 4.68, residual support = 133.2: O QG2 ILE 48 - HB ILE 48 2.11 +/- 0.02 70.711% * 86.8132% (0.59 10.0 4.74 137.36) = 96.614% kept QD1 LEU 61 - HB ILE 48 6.08 +/- 3.64 16.496% * 12.5376% (0.54 1.0 3.15 13.64) = 3.255% kept QD2 LEU 35 - HB ILE 48 5.47 +/- 1.95 12.793% * 0.6492% (0.56 1.0 0.16 0.02) = 0.131% kept Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 75 (1.20, 2.16, 38.31 ppm): 5 chemical-shift based assignments, quality = 0.544, support = 4.88, residual support = 136.8: O T HG13 ILE 48 - HB ILE 48 2.52 +/- 0.23 85.939% * 96.2076% (0.54 10.0 10.00 4.90 137.36) = 99.600% kept QG2 THR 10 - HB ILE 48 6.84 +/- 1.65 9.078% * 3.6250% (0.33 1.0 1.00 1.25 1.22) = 0.396% kept QG2 THR 42 - HB ILE 48 8.90 +/- 1.84 3.239% * 0.0762% (0.43 1.0 1.00 0.02 0.02) = 0.003% HB3 LEU 57 - HB ILE 48 10.10 +/- 1.10 1.604% * 0.0194% (0.11 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 118 - HB ILE 48 54.40 +/-15.44 0.140% * 0.0717% (0.41 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 76 (1.29, 2.16, 38.31 ppm): 10 chemical-shift based assignments, quality = 0.48, support = 4.86, residual support = 135.9: O T HG12 ILE 48 - HB ILE 48 2.55 +/- 0.27 73.756% * 93.3128% (0.48 10.0 10.00 4.90 137.36) = 98.940% kept QG2 THR 10 - HB ILE 48 6.84 +/- 1.65 12.092% * 6.0006% (0.49 1.0 1.00 1.25 1.22) = 1.043% kept HB3 LEU 31 - HB ILE 48 8.49 +/- 1.42 3.866% * 0.1210% (0.62 1.0 1.00 0.02 0.02) = 0.007% HG13 ILE 79 - HB ILE 48 8.75 +/- 1.83 3.756% * 0.0933% (0.48 1.0 1.00 0.02 0.02) = 0.005% HG LEU 50 - HB ILE 48 8.15 +/- 1.47 3.854% * 0.0304% (0.16 1.0 1.00 0.02 1.62) = 0.002% QG LYS+ 21 - HB ILE 48 13.49 +/- 2.09 0.956% * 0.1210% (0.62 1.0 1.00 0.02 1.63) = 0.002% QG LYS+ 92 - HB ILE 48 16.98 +/- 3.06 0.420% * 0.0978% (0.50 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 21 - HB ILE 48 14.32 +/- 2.46 0.863% * 0.0458% (0.24 1.0 1.00 0.02 1.63) = 0.001% QG LYS+ 99 - HB ILE 48 19.76 +/- 5.02 0.315% * 0.0933% (0.48 1.0 1.00 0.02 0.02) = 0.000% QB ALA 116 - HB ILE 48 45.74 +/-13.90 0.121% * 0.0839% (0.43 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 77 (2.02, 2.02, 39.28 ppm): 2 diagonal assignments: * HB ILE 79 - HB ILE 79 (0.94) kept HB ILE 9 - HB ILE 9 (0.23) kept Peak 78 (1.46, 2.02, 39.28 ppm): 12 chemical-shift based assignments, quality = 0.85, support = 5.95, residual support = 113.0: O T HG12 ILE 79 - HB ILE 79 2.67 +/- 0.26 30.469% * 36.1289% (0.99 10.0 10.00 6.15 147.92) = 65.482% kept QG2 THR 10 - HB ILE 79 3.68 +/- 0.92 19.407% * 13.2363% (0.98 1.0 1.00 7.34 45.10) = 15.281% kept O T HG13 ILE 9 - HB ILE 9 2.73 +/- 0.27 28.742% * 5.7443% (0.16 10.0 10.00 4.43 62.40) = 9.821% kept T HG13 ILE 9 - HB ILE 79 6.40 +/- 1.71 5.147% * 14.9856% (0.41 1.0 10.00 3.69 16.89) = 4.588% kept T HG2 ARG+ 78 - HB ILE 79 6.78 +/- 0.86 2.156% * 19.1779% (0.52 1.0 10.00 4.75 71.38) = 2.459% kept QG2 THR 10 - HB ILE 9 5.04 +/- 0.61 5.720% * 3.7243% (0.38 1.0 1.00 5.39 40.37) = 1.267% kept T HG12 ILE 79 - HB ILE 9 7.69 +/- 1.77 1.986% * 4.6677% (0.38 1.0 10.00 0.67 16.89) = 0.552% kept T HG2 ARG+ 78 - HB ILE 9 8.29 +/- 2.74 4.011% * 2.2970% (0.20 1.0 10.00 0.62 1.33) = 0.548% kept HB2 LYS+ 21 - HB ILE 79 10.17 +/- 2.02 0.875% * 0.0206% (0.56 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 21 - HB ILE 9 11.63 +/- 2.02 0.741% * 0.0079% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB ILE 79 10.91 +/- 1.32 0.513% * 0.0069% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB ILE 9 15.03 +/- 2.30 0.233% * 0.0026% (0.07 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 79 (1.27, 2.02, 39.28 ppm): 22 chemical-shift based assignments, quality = 0.918, support = 6.33, residual support = 130.9: O T HG13 ILE 79 - HB ILE 79 2.73 +/- 0.25 38.534% * 70.9544% (0.96 10.0 10.00 6.19 147.92) = 83.676% kept QG2 THR 10 - HB ILE 79 3.68 +/- 0.92 24.197% * 20.0761% (0.74 1.0 1.00 7.34 45.10) = 14.867% kept QG2 THR 10 - HB ILE 9 5.04 +/- 0.61 6.537% * 5.6489% (0.28 1.0 1.00 5.39 40.37) = 1.130% kept T HG LEU 50 - HB ILE 79 7.09 +/- 1.55 3.597% * 2.3731% (0.80 1.0 10.00 0.08 0.26) = 0.261% kept T HG13 ILE 79 - HB ILE 9 7.61 +/- 2.07 4.856% * 0.2720% (0.37 1.0 10.00 0.02 16.89) = 0.040% HB3 LEU 31 - HB ILE 79 8.93 +/- 1.90 6.284% * 0.0505% (0.68 1.0 1.00 0.02 0.13) = 0.010% HG LEU 31 - HB ILE 79 7.67 +/- 1.93 3.274% * 0.0446% (0.60 1.0 1.00 0.02 0.13) = 0.004% T HG LEU 50 - HB ILE 9 11.67 +/- 2.11 0.626% * 0.2257% (0.31 1.0 10.00 0.02 0.02) = 0.004% HG12 ILE 48 - HB ILE 79 9.13 +/- 2.17 4.091% * 0.0164% (0.22 1.0 1.00 0.02 0.02) = 0.002% QG LYS+ 21 - HB ILE 79 9.36 +/- 1.68 1.285% * 0.0387% (0.52 1.0 1.00 0.02 0.02) = 0.002% HB3 LEU 61 - HB ILE 79 12.12 +/- 3.53 1.468% * 0.0129% (0.17 1.0 1.00 0.02 0.02) = 0.001% QG LYS+ 21 - HB ILE 9 10.54 +/- 1.50 0.902% * 0.0148% (0.20 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 99 - HB ILE 79 20.94 +/- 5.73 0.156% * 0.0710% (0.96 1.0 1.00 0.02 0.02) = 0.000% HG12 ILE 48 - HB ILE 9 11.76 +/- 2.82 1.630% * 0.0063% (0.08 1.0 1.00 0.02 0.02) = 0.000% HG LEU 31 - HB ILE 9 12.22 +/- 1.83 0.519% * 0.0171% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HB ILE 9 13.25 +/- 1.81 0.415% * 0.0194% (0.26 1.0 1.00 0.02 0.02) = 0.000% QB ALA 116 - HB ILE 79 46.43 +/-14.62 0.096% * 0.0729% (0.99 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 99 - HB ILE 9 20.97 +/- 6.20 0.220% * 0.0272% (0.37 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 92 - HB ILE 79 17.56 +/- 3.33 0.310% * 0.0183% (0.25 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 92 - HB ILE 9 16.09 +/- 4.16 0.509% * 0.0070% (0.10 1.0 1.00 0.02 0.02) = 0.000% QB ALA 116 - HB ILE 9 45.88 +/-14.81 0.084% * 0.0279% (0.38 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 61 - HB ILE 9 16.08 +/- 4.33 0.411% * 0.0049% (0.07 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 80 (0.84, 2.02, 39.28 ppm): 22 chemical-shift based assignments, quality = 0.744, support = 5.24, residual support = 113.4: O QG2 ILE 79 - HB ILE 79 2.11 +/- 0.01 27.058% * 52.2065% (0.97 10.0 6.15 147.92) = 60.965% kept O QG2 ILE 9 - HB ILE 9 2.11 +/- 0.02 27.309% * 19.3127% (0.36 10.0 4.12 62.40) = 22.762% kept O QD1 ILE 9 - HB ILE 9 2.64 +/- 0.50 18.002% * 17.7094% (0.33 10.0 3.56 62.40) = 13.759% kept QG2 ILE 9 - HB ILE 79 5.06 +/- 1.60 5.259% * 6.7317% (0.94 1.0 2.67 16.89) = 1.528% kept QD1 ILE 9 - HB ILE 79 5.36 +/- 1.61 6.215% * 3.5306% (0.86 1.0 1.53 16.89) = 0.947% kept QG2 ILE 79 - HB ILE 9 5.53 +/- 1.38 6.284% * 0.1127% (0.37 1.0 0.11 16.89) = 0.031% QD1 LEU 50 - HB ILE 79 5.02 +/- 1.60 3.944% * 0.0133% (0.25 1.0 0.02 0.26) = 0.002% QG2 VAL 39 - HB ILE 79 10.54 +/- 3.25 0.394% * 0.0514% (0.96 1.0 0.02 0.02) = 0.001% QG2 VAL 39 - HB ILE 9 10.53 +/- 5.14 1.008% * 0.0197% (0.37 1.0 0.02 0.02) = 0.001% QD1 LEU 68 - HB ILE 79 8.76 +/- 1.92 0.613% * 0.0323% (0.60 1.0 0.02 0.02) = 0.001% QD2 LEU 61 - HB ILE 79 10.83 +/- 3.27 1.071% * 0.0119% (0.22 1.0 0.02 0.02) = 0.001% QG2 VAL 84 - HB ILE 79 10.70 +/- 0.66 0.217% * 0.0528% (0.99 1.0 0.02 0.02) = 0.000% HG LEU 71 - HB ILE 79 12.43 +/- 1.90 0.199% * 0.0478% (0.89 1.0 0.02 0.02) = 0.000% QG2 VAL 84 - HB ILE 9 10.82 +/- 2.02 0.411% * 0.0202% (0.38 1.0 0.02 0.02) = 0.000% QD2 LEU 37 - HB ILE 79 10.84 +/- 1.51 0.257% * 0.0280% (0.52 1.0 0.02 0.02) = 0.000% QG1 VAL 84 - HB ILE 79 12.40 +/- 0.90 0.146% * 0.0492% (0.92 1.0 0.02 0.02) = 0.000% QG1 VAL 84 - HB ILE 9 12.41 +/- 2.30 0.249% * 0.0188% (0.35 1.0 0.02 0.02) = 0.000% QD1 LEU 50 - HB ILE 9 8.89 +/- 1.66 0.720% * 0.0051% (0.10 1.0 0.02 0.02) = 0.000% QD2 LEU 37 - HB ILE 9 11.58 +/- 2.27 0.244% * 0.0107% (0.20 1.0 0.02 0.02) = 0.000% QD1 LEU 68 - HB ILE 9 12.26 +/- 1.58 0.166% * 0.0124% (0.23 1.0 0.02 0.02) = 0.000% HG LEU 71 - HB ILE 9 17.27 +/- 2.03 0.062% * 0.0183% (0.34 1.0 0.02 0.02) = 0.000% QD2 LEU 61 - HB ILE 9 14.08 +/- 3.25 0.173% * 0.0045% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.00 A, kept. Peak 82 (0.71, 2.02, 39.28 ppm): 16 chemical-shift based assignments, quality = 0.913, support = 5.71, residual support = 146.6: O QD1 ILE 79 - HB ILE 79 2.47 +/- 0.47 39.672% * 92.9491% (0.92 10.0 1.00 5.76 147.92) = 99.069% kept QG2 VAL 73 - HB ILE 79 7.19 +/- 3.53 4.979% * 2.5268% (0.89 1.0 1.00 0.56 2.38) = 0.338% kept QD1 ILE 79 - HB ILE 9 6.07 +/- 2.18 9.004% * 1.0786% (0.35 1.0 1.00 0.61 16.89) = 0.261% kept T QD2 LEU 35 - HB ILE 9 8.25 +/- 3.74 4.592% * 1.5170% (0.10 1.0 10.00 0.32 0.02) = 0.187% kept T QD2 LEU 35 - HB ILE 79 5.62 +/- 2.79 13.510% * 0.2511% (0.25 1.0 10.00 0.02 0.02) = 0.091% QD1 LEU 57 - HB ILE 79 8.74 +/- 1.00 1.097% * 1.2488% (0.92 1.0 1.00 0.27 0.02) = 0.037% QG2 ILE 48 - HB ILE 79 6.07 +/- 1.81 6.583% * 0.0199% (0.20 1.0 1.00 0.02 0.02) = 0.004% QD1 LEU 57 - HB ILE 9 11.00 +/- 2.25 2.988% * 0.0356% (0.35 1.0 1.00 0.02 0.02) = 0.003% QG2 ILE 48 - HB ILE 9 8.56 +/- 2.54 10.171% * 0.0076% (0.08 1.0 1.00 0.02 0.02) = 0.002% QG2 VAL 4 - HB ILE 79 11.32 +/- 1.84 0.805% * 0.0929% (0.92 1.0 1.00 0.02 0.02) = 0.002% QG1 VAL 82 - HB ILE 9 8.85 +/- 1.70 3.491% * 0.0188% (0.19 1.0 1.00 0.02 0.58) = 0.002% QG1 VAL 4 - HB ILE 79 11.36 +/- 1.33 0.627% * 0.0972% (0.96 1.0 1.00 0.02 0.02) = 0.002% QG1 VAL 82 - HB ILE 79 9.45 +/- 1.17 0.998% * 0.0490% (0.48 1.0 1.00 0.02 0.02) = 0.001% QG2 VAL 73 - HB ILE 9 10.81 +/- 3.35 0.825% * 0.0346% (0.34 1.0 1.00 0.02 0.02) = 0.001% QG2 VAL 4 - HB ILE 9 13.19 +/- 1.48 0.353% * 0.0356% (0.35 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 4 - HB ILE 9 13.41 +/- 1.18 0.305% * 0.0372% (0.37 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 83 (2.01, 2.01, 39.28 ppm): 2 diagonal assignments: * HB ILE 9 - HB ILE 9 (0.89) kept HB ILE 79 - HB ILE 79 (0.28) kept Peak 84 (1.28, 1.28, 27.95 ppm): 2 diagonal assignments: * HG13 ILE 79 - HG13 ILE 79 (0.96) kept HG LEU 50 - HG LEU 50 (0.06) kept Peak 85 (1.47, 1.28, 27.95 ppm): 14 chemical-shift based assignments, quality = 0.958, support = 5.87, residual support = 146.5: O HG12 ILE 79 - HG13 ILE 79 1.75 +/- 0.00 73.340% * 73.1836% (0.96 10.0 1.00 5.89 147.92) = 98.590% kept QG2 THR 10 - HG13 ILE 79 5.06 +/- 0.63 3.564% * 17.0481% (0.95 1.0 1.00 4.70 45.10) = 1.116% kept HG2 ARG+ 78 - HG13 ILE 79 6.49 +/- 0.86 1.696% * 9.2425% (0.47 1.0 1.00 5.18 71.38) = 0.288% kept T HB2 LYS+ 21 - HG13 ILE 79 10.60 +/- 1.74 0.411% * 0.4449% (0.58 1.0 10.00 0.02 0.02) = 0.003% HG13 ILE 9 - HG13 ILE 79 7.89 +/- 2.09 2.907% * 0.0275% (0.36 1.0 1.00 0.02 16.89) = 0.001% HG12 ILE 79 - HG LEU 50 5.65 +/- 2.25 6.332% * 0.0074% (0.10 1.0 1.00 0.02 0.26) = 0.001% HB3 LYS+ 58 - HG13 ILE 79 9.02 +/- 1.65 0.706% * 0.0141% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG LEU 50 5.20 +/- 1.67 6.329% * 0.0014% (0.02 1.0 1.00 0.02 9.25) = 0.000% QG2 THR 10 - HG LEU 50 7.83 +/- 1.40 1.179% * 0.0073% (0.10 1.0 1.00 0.02 1.27) = 0.000% HG2 ARG+ 78 - HG LEU 50 9.27 +/- 2.22 2.079% * 0.0036% (0.05 1.0 1.00 0.02 0.39) = 0.000% QG LYS+ 33 - HG13 ILE 79 12.27 +/- 1.96 0.301% * 0.0113% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 21 - HG LEU 50 11.31 +/- 1.12 0.308% * 0.0045% (0.06 1.0 1.00 0.02 0.40) = 0.000% HG13 ILE 9 - HG LEU 50 11.93 +/- 2.29 0.469% * 0.0028% (0.04 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 33 - HG LEU 50 10.94 +/- 1.40 0.378% * 0.0011% (0.01 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 86 (2.03, 1.28, 27.95 ppm): 26 chemical-shift based assignments, quality = 0.951, support = 6.17, residual support = 147.3: O T HB ILE 79 - HG13 ILE 79 2.73 +/- 0.25 50.688% * 93.6814% (0.95 10.0 10.00 6.19 147.92) = 99.594% kept QB MET 18 - HG13 ILE 79 7.64 +/- 1.62 5.153% * 1.2898% (0.95 1.0 1.00 0.28 0.41) = 0.139% kept HG3 GLN 49 - HG13 ILE 79 8.65 +/- 1.21 2.271% * 2.3521% (0.66 1.0 1.00 0.72 2.89) = 0.112% kept HG3 GLN 49 - HG LEU 50 8.06 +/- 0.87 2.442% * 1.5940% (0.07 1.0 1.00 4.89 67.46) = 0.082% T HB ILE 9 - HG13 ILE 79 7.61 +/- 2.07 8.088% * 0.3224% (0.33 1.0 10.00 0.02 16.89) = 0.055% T HB ILE 79 - HG LEU 50 7.09 +/- 1.55 4.869% * 0.0941% (0.10 1.0 10.00 0.02 0.26) = 0.010% HG3 GLU- 60 - HG13 ILE 79 12.13 +/- 2.22 1.084% * 0.0722% (0.73 1.0 1.00 0.02 0.02) = 0.002% HB3 LYS+ 34 - HG13 ILE 79 9.46 +/- 1.71 1.634% * 0.0460% (0.47 1.0 1.00 0.02 0.02) = 0.002% QB MET 18 - HG LEU 50 11.07 +/- 2.20 6.503% * 0.0094% (0.10 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 19 - HG13 ILE 79 10.18 +/- 2.44 2.491% * 0.0146% (0.15 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 34 - HG LEU 50 8.22 +/- 2.49 7.710% * 0.0046% (0.05 1.0 1.00 0.02 0.02) = 0.001% HG3 MET 46 - HG13 ILE 79 12.32 +/- 1.51 0.635% * 0.0535% (0.54 1.0 1.00 0.02 0.02) = 0.001% T HB ILE 9 - HG LEU 50 11.67 +/- 2.11 1.016% * 0.0324% (0.03 1.0 10.00 0.02 0.02) = 0.001% QG MET 96 - HG13 ILE 79 21.20 +/- 4.48 0.199% * 0.0820% (0.83 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 99 - HG13 ILE 79 21.16 +/- 4.69 0.169% * 0.0937% (0.95 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 60 - HG LEU 50 9.85 +/- 1.40 1.748% * 0.0073% (0.07 1.0 1.00 0.02 0.24) = 0.000% HB VAL 97 - HG13 ILE 79 23.68 +/- 4.36 0.107% * 0.0873% (0.89 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HG13 ILE 79 50.28 +/-16.51 0.055% * 0.0945% (0.96 1.0 1.00 0.02 0.02) = 0.000% HG3 MET 46 - HG LEU 50 13.54 +/- 1.89 0.555% * 0.0054% (0.05 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - HG13 ILE 79 24.94 +/- 6.16 0.111% * 0.0236% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 19 - HG LEU 50 13.35 +/- 2.46 1.756% * 0.0015% (0.01 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 99 - HG LEU 50 21.21 +/- 5.67 0.190% * 0.0094% (0.10 1.0 1.00 0.02 0.02) = 0.000% QG MET 96 - HG LEU 50 21.62 +/- 5.16 0.210% * 0.0082% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB VAL 97 - HG LEU 50 23.91 +/- 5.86 0.130% * 0.0088% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HG LEU 50 50.50 +/-16.05 0.040% * 0.0095% (0.10 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - HG LEU 50 24.67 +/- 7.21 0.146% * 0.0024% (0.02 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 87 (0.83, 1.28, 27.95 ppm): 20 chemical-shift based assignments, quality = 0.94, support = 5.53, residual support = 146.7: O QG2 ILE 79 - HG13 ILE 79 3.00 +/- 0.23 29.666% * 95.6451% (0.94 10.0 5.58 147.92) = 99.096% kept QG2 ILE 9 - HG13 ILE 79 6.47 +/- 1.90 6.858% * 2.7736% (0.73 1.0 0.74 16.89) = 0.664% kept QD1 ILE 9 - HG13 ILE 79 6.52 +/- 1.95 5.487% * 1.0655% (0.62 1.0 0.34 16.89) = 0.204% kept QD2 LEU 61 - HG13 ILE 79 10.26 +/- 3.39 8.450% * 0.0401% (0.40 1.0 0.02 0.02) = 0.012% QG2 VAL 39 - HG13 ILE 79 11.66 +/- 2.75 1.516% * 0.0781% (0.77 1.0 0.02 0.02) = 0.004% QG2 ILE 79 - HG LEU 50 5.31 +/- 1.74 11.224% * 0.0096% (0.09 1.0 0.02 0.26) = 0.004% QD1 LEU 68 - HG13 ILE 79 7.65 +/- 1.99 2.893% * 0.0366% (0.36 1.0 0.02 0.02) = 0.004% HG LEU 71 - HG13 ILE 79 10.92 +/- 2.10 0.853% * 0.0974% (0.96 1.0 0.02 0.02) = 0.003% QG2 VAL 84 - HG13 ILE 79 11.72 +/- 0.83 0.553% * 0.0942% (0.93 1.0 0.02 0.02) = 0.002% QD1 LEU 68 - HG LEU 50 5.00 +/- 1.24 12.692% * 0.0037% (0.04 1.0 0.02 22.07) = 0.002% HG LEU 71 - HG LEU 50 6.15 +/- 1.01 4.523% * 0.0098% (0.10 1.0 0.02 0.12) = 0.002% QD2 LEU 61 - HG LEU 50 8.48 +/- 2.90 9.235% * 0.0040% (0.04 1.0 0.02 8.72) = 0.001% QG1 VAL 84 - HG13 ILE 79 13.41 +/- 0.91 0.347% * 0.0709% (0.70 1.0 0.02 0.02) = 0.001% QD2 LEU 37 - HG13 ILE 79 11.71 +/- 1.37 0.601% * 0.0301% (0.30 1.0 0.02 0.02) = 0.001% QG2 ILE 9 - HG LEU 50 9.69 +/- 2.15 1.722% * 0.0075% (0.07 1.0 0.02 0.02) = 0.000% QD1 ILE 9 - HG LEU 50 9.75 +/- 1.92 1.589% * 0.0063% (0.06 1.0 0.02 0.02) = 0.000% QG2 VAL 84 - HG LEU 50 12.60 +/- 1.10 0.419% * 0.0095% (0.09 1.0 0.02 0.02) = 0.000% QG2 VAL 39 - HG LEU 50 12.26 +/- 1.11 0.471% * 0.0079% (0.08 1.0 0.02 0.02) = 0.000% QG1 VAL 84 - HG LEU 50 14.06 +/- 1.37 0.291% * 0.0071% (0.07 1.0 0.02 0.02) = 0.000% QD2 LEU 37 - HG LEU 50 11.95 +/- 1.56 0.610% * 0.0030% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.01 A, kept. Peak 88 (0.71, 1.28, 27.95 ppm): 16 chemical-shift based assignments, quality = 0.882, support = 5.06, residual support = 134.5: O QD1 ILE 79 - HG13 ILE 79 2.15 +/- 0.02 44.516% * 75.3820% (0.91 10.0 1.00 5.47 147.92) = 90.787% kept T QG2 VAL 73 - HG13 ILE 79 5.84 +/- 3.76 13.133% * 16.8846% (0.89 1.0 10.00 0.46 2.38) = 5.999% kept T QG2 VAL 73 - HG LEU 50 4.55 +/- 1.93 16.021% * 7.3929% (0.09 1.0 10.00 2.04 2.90) = 3.204% kept QD2 LEU 35 - HG13 ILE 79 6.22 +/- 1.96 4.709% * 0.0177% (0.21 1.0 1.00 0.02 0.02) = 0.002% QD1 LEU 57 - HG13 ILE 79 8.27 +/- 0.99 0.918% * 0.0754% (0.91 1.0 1.00 0.02 0.02) = 0.002% QD1 ILE 79 - HG LEU 50 5.32 +/- 1.71 5.549% * 0.0076% (0.09 1.0 1.00 0.02 0.26) = 0.001% QG2 ILE 48 - HG13 ILE 79 6.61 +/- 1.40 2.433% * 0.0140% (0.17 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 4 - HG13 ILE 79 10.93 +/- 1.51 0.424% * 0.0781% (0.94 1.0 1.00 0.02 0.02) = 0.001% QG2 VAL 4 - HG13 ILE 79 10.90 +/- 1.99 0.435% * 0.0754% (0.91 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 82 - HG13 ILE 79 10.72 +/- 1.29 0.509% * 0.0419% (0.51 1.0 1.00 0.02 0.02) = 0.001% QD1 LEU 57 - HG LEU 50 7.20 +/- 1.00 1.605% * 0.0076% (0.09 1.0 1.00 0.02 15.31) = 0.000% QG2 ILE 48 - HG LEU 50 6.36 +/- 1.54 5.279% * 0.0014% (0.02 1.0 1.00 0.02 1.62) = 0.000% QD2 LEU 35 - HG LEU 50 5.90 +/- 1.33 3.274% * 0.0018% (0.02 1.0 1.00 0.02 0.54) = 0.000% QG1 VAL 4 - HG LEU 50 10.09 +/- 0.83 0.478% * 0.0079% (0.09 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 4 - HG LEU 50 10.36 +/- 1.14 0.460% * 0.0076% (0.09 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 82 - HG LEU 50 12.52 +/- 1.40 0.255% * 0.0042% (0.05 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 89 (5.53, 5.53, 58.37 ppm): 1 diagonal assignment: * HA ILE 9 - HA ILE 9 (0.79) kept Peak 90 (2.00, 5.53, 58.37 ppm): 13 chemical-shift based assignments, quality = 0.711, support = 5.16, residual support = 54.8: O T HB ILE 9 - HA ILE 9 2.65 +/- 0.34 48.448% * 69.0044% (0.79 10.0 10.00 5.59 62.40) = 83.012% kept T HB ILE 79 - HA ILE 9 4.78 +/- 1.65 22.488% * 28.3686% (0.33 1.0 10.00 3.10 16.89) = 15.841% kept QB MET 18 - HA ILE 9 4.07 +/- 1.39 21.116% * 2.1717% (0.22 1.0 1.00 2.26 31.92) = 1.139% kept HB2 GLU- 19 - HA ILE 9 9.03 +/- 1.46 1.501% * 0.0619% (0.71 1.0 1.00 0.02 0.02) = 0.002% HG3 MET 46 - HA ILE 9 10.30 +/- 1.47 1.155% * 0.0637% (0.73 1.0 1.00 0.02 0.02) = 0.002% HG2 PRO 17 - HA ILE 9 8.83 +/- 2.74 3.035% * 0.0235% (0.27 1.0 1.00 0.02 0.35) = 0.002% HB3 LYS+ 34 - HA ILE 9 11.47 +/- 1.71 0.978% * 0.0666% (0.76 1.0 1.00 0.02 0.02) = 0.002% HG3 GLU- 60 - HA ILE 9 15.24 +/- 2.08 0.324% * 0.0527% (0.60 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 26 - HA ILE 9 17.69 +/- 2.26 0.203% * 0.0553% (0.63 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - HA ILE 9 24.13 +/- 6.74 0.149% * 0.0676% (0.78 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 99 - HA ILE 9 20.36 +/- 5.48 0.293% * 0.0284% (0.33 1.0 1.00 0.02 0.02) = 0.000% HB VAL 97 - HA ILE 9 22.62 +/- 4.95 0.245% * 0.0121% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HA ILE 9 49.40 +/-16.49 0.067% * 0.0235% (0.27 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 91 (1.49, 5.53, 58.37 ppm): 8 chemical-shift based assignments, quality = 0.56, support = 4.28, residual support = 54.4: O T HG12 ILE 9 - HA ILE 9 3.38 +/- 0.71 44.765% * 56.1076% (0.54 10.0 10.00 4.41 62.40) = 72.740% kept QG2 THR 10 - HA ILE 9 3.68 +/- 0.63 35.522% * 18.4218% (0.76 1.0 1.00 4.67 40.37) = 18.952% kept T HG12 ILE 79 - HA ILE 9 6.80 +/- 1.67 11.358% * 25.2107% (0.24 1.0 10.00 2.18 16.89) = 8.293% kept HB3 ARG+ 47 - HA ILE 9 9.43 +/- 2.24 4.071% * 0.0709% (0.69 1.0 1.00 0.02 0.02) = 0.008% HB2 LYS+ 21 - HA ILE 9 11.33 +/- 1.97 1.983% * 0.0682% (0.66 1.0 1.00 0.02 0.02) = 0.004% QG LYS+ 33 - HA ILE 9 13.27 +/- 1.58 0.752% * 0.0773% (0.75 1.0 1.00 0.02 0.02) = 0.002% HB3 LYS+ 58 - HA ILE 9 14.24 +/- 1.31 0.729% * 0.0232% (0.22 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 32 - HA ILE 9 13.37 +/- 2.29 0.820% * 0.0204% (0.20 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 93 (0.84, 5.53, 58.37 ppm): 12 chemical-shift based assignments, quality = 0.765, support = 5.18, residual support = 60.8: O QG2 ILE 9 - HA ILE 9 2.75 +/- 0.30 33.353% * 74.7366% (0.78 10.0 5.29 62.40) = 75.692% kept QD1 ILE 9 - HA ILE 9 2.81 +/- 0.72 35.842% * 19.0382% (0.73 1.0 5.41 62.40) = 20.720% kept QG2 ILE 79 - HA ILE 9 4.56 +/- 1.63 20.323% * 5.7916% (0.75 1.0 1.61 16.89) = 3.574% kept QG2 VAL 39 - HA ILE 9 10.02 +/- 4.74 2.212% * 0.0756% (0.78 1.0 0.02 0.02) = 0.005% QG2 VAL 84 - HA ILE 9 10.26 +/- 1.59 1.228% * 0.0736% (0.76 1.0 0.02 0.02) = 0.003% QG1 VAL 84 - HA ILE 9 11.92 +/- 1.65 0.646% * 0.0736% (0.76 1.0 0.02 0.02) = 0.001% QD2 LEU 37 - HA ILE 9 11.03 +/- 1.88 0.853% * 0.0462% (0.48 1.0 0.02 0.02) = 0.001% QD1 LEU 7 - HA ILE 9 6.71 +/- 1.05 3.264% * 0.0118% (0.12 1.0 0.02 0.45) = 0.001% QD1 LEU 50 - HA ILE 9 8.14 +/- 0.89 1.256% * 0.0235% (0.24 1.0 0.02 0.02) = 0.001% QD1 LEU 68 - HA ILE 9 11.74 +/- 1.31 0.435% * 0.0524% (0.54 1.0 0.02 0.02) = 0.001% HG LEU 71 - HA ILE 9 16.35 +/- 1.27 0.162% * 0.0637% (0.66 1.0 0.02 0.02) = 0.000% QD2 LEU 61 - HA ILE 9 13.26 +/- 3.17 0.429% * 0.0134% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 94 (1.45, 5.53, 58.37 ppm): 8 chemical-shift based assignments, quality = 0.762, support = 4.46, residual support = 51.1: O T HG13 ILE 9 - HA ILE 9 3.23 +/- 0.43 45.520% * 39.9457% (0.79 10.0 10.00 4.95 62.40) = 71.899% kept QG2 THR 10 - HA ILE 9 3.68 +/- 0.63 35.040% * 9.3328% (0.79 1.0 1.00 4.67 40.37) = 12.931% kept T HG2 ARG+ 78 - HA ILE 9 7.59 +/- 1.88 6.905% * 35.6455% (0.78 1.0 10.00 1.80 1.33) = 9.732% kept T HG12 ILE 79 - HA ILE 9 6.80 +/- 1.67 9.150% * 15.0254% (0.30 1.0 10.00 2.18 16.89) = 5.436% kept QB ALA 13 - HA ILE 9 9.48 +/- 1.33 2.201% * 0.0179% (0.35 1.0 1.00 0.02 0.02) = 0.002% HG2 LYS+ 58 - HA ILE 9 13.07 +/- 1.34 0.812% * 0.0137% (0.27 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 66 - HA ILE 9 20.15 +/- 1.53 0.199% * 0.0089% (0.18 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 66 - HA ILE 9 21.07 +/- 1.59 0.173% * 0.0100% (0.20 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 95 (4.85, 4.85, 58.69 ppm): 1 diagonal assignment: * HA ILE 79 - HA ILE 79 (0.99) kept Peak 96 (2.02, 4.85, 58.69 ppm): 14 chemical-shift based assignments, quality = 0.977, support = 6.52, residual support = 145.8: O T HB ILE 79 - HA ILE 79 2.92 +/- 0.18 62.079% * 90.9374% (0.98 10.0 10.00 6.62 147.92) = 98.423% kept T HB ILE 9 - HA ILE 79 7.20 +/- 2.00 14.736% * 3.9936% (0.44 1.0 10.00 0.20 16.89) = 1.026% kept HG3 GLN 49 - HA ILE 79 6.63 +/- 0.96 7.250% * 3.2936% (0.56 1.0 1.00 1.28 2.89) = 0.416% kept QB MET 18 - HA ILE 79 7.50 +/- 1.48 6.092% * 1.1870% (0.93 1.0 1.00 0.28 0.41) = 0.126% kept HG3 GLU- 60 - HA ILE 79 10.71 +/- 1.76 1.842% * 0.0791% (0.86 1.0 1.00 0.02 0.02) = 0.003% HB3 LYS+ 34 - HA ILE 79 9.96 +/- 1.58 2.247% * 0.0553% (0.60 1.0 1.00 0.02 0.02) = 0.002% HG3 MET 46 - HA ILE 79 11.04 +/- 1.05 1.290% * 0.0626% (0.68 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 19 - HA ILE 79 11.33 +/- 2.13 2.250% * 0.0203% (0.22 1.0 1.00 0.02 0.02) = 0.001% QB LYS+ 99 - HA ILE 79 20.24 +/- 4.67 0.308% * 0.0909% (0.98 1.0 1.00 0.02 0.02) = 0.000% QG MET 96 - HA ILE 79 20.11 +/- 4.35 0.352% * 0.0697% (0.75 1.0 1.00 0.02 0.02) = 0.000% HB VAL 97 - HA ILE 79 22.64 +/- 4.18 0.208% * 0.0761% (0.82 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 26 - HA ILE 79 14.78 +/- 2.46 1.066% * 0.0141% (0.15 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - HA ILE 79 24.09 +/- 6.18 0.220% * 0.0311% (0.34 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HA ILE 79 49.88 +/-16.07 0.061% * 0.0893% (0.97 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.46 A violated in 0 structures by 0.45 A, kept. Peak 97 (1.47, 4.85, 58.69 ppm): 8 chemical-shift based assignments, quality = 0.9, support = 4.96, residual support = 98.9: O T HG12 ILE 79 - HA ILE 79 3.36 +/- 0.51 39.267% * 40.1147% (0.93 10.0 10.00 6.04 147.92) = 51.618% kept T QG2 THR 10 - HA ILE 79 3.84 +/- 0.70 30.160% * 41.7501% (0.97 1.0 10.00 3.89 45.10) = 41.264% kept T HG2 ARG+ 78 - HA ILE 79 5.60 +/- 0.99 12.938% * 11.7906% (0.27 1.0 10.00 4.15 71.38) = 4.999% kept T HG13 ILE 9 - HA ILE 79 7.39 +/- 2.09 10.284% * 6.2776% (0.20 1.0 10.00 1.50 16.89) = 2.116% kept HB2 LYS+ 21 - HA ILE 79 12.03 +/- 1.29 0.957% * 0.0354% (0.82 1.0 1.00 0.02 0.02) = 0.001% HB3 ARG+ 47 - HA ILE 79 8.28 +/- 0.92 2.893% * 0.0094% (0.22 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 58 - HA ILE 79 8.80 +/- 1.26 2.624% * 0.0090% (0.21 1.0 1.00 0.02 0.02) = 0.001% QG LYS+ 33 - HA ILE 79 12.35 +/- 1.36 0.876% * 0.0131% (0.30 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 99 (0.83, 4.85, 58.69 ppm): 10 chemical-shift based assignments, quality = 0.881, support = 5.81, residual support = 146.6: O QG2 ILE 79 - HA ILE 79 2.50 +/- 0.32 63.726% * 94.5712% (0.88 10.0 5.85 147.92) = 99.010% kept QG2 ILE 9 - HA ILE 79 5.92 +/- 1.77 12.666% * 3.4056% (0.60 1.0 1.06 16.89) = 0.709% kept QD1 ILE 9 - HA ILE 79 6.17 +/- 1.70 10.272% * 1.5936% (0.48 1.0 0.62 16.89) = 0.269% kept QD2 LEU 61 - HA ILE 79 9.57 +/- 2.73 6.505% * 0.0597% (0.56 1.0 0.02 0.02) = 0.006% QG2 VAL 39 - HA ILE 79 10.95 +/- 2.55 1.403% * 0.0682% (0.64 1.0 0.02 0.02) = 0.002% QG2 VAL 84 - HA ILE 79 10.25 +/- 0.51 1.045% * 0.0915% (0.86 1.0 0.02 0.02) = 0.002% HG LEU 71 - HA ILE 79 11.23 +/- 1.42 0.917% * 0.1034% (0.97 1.0 0.02 0.02) = 0.002% QD1 LEU 68 - HA ILE 79 8.81 +/- 1.32 1.984% * 0.0263% (0.25 1.0 0.02 0.02) = 0.001% QG1 VAL 84 - HA ILE 79 11.98 +/- 0.81 0.654% * 0.0597% (0.56 1.0 0.02 0.02) = 0.001% QD2 LEU 37 - HA ILE 79 11.43 +/- 1.23 0.827% * 0.0209% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 101 (1.27, 4.85, 58.69 ppm): 11 chemical-shift based assignments, quality = 0.847, support = 5.32, residual support = 111.9: O T HG13 ILE 79 - HA ILE 79 2.66 +/- 0.34 53.550% * 41.4421% (0.88 10.0 10.00 6.29 147.92) = 68.408% kept T QG2 THR 10 - HA ILE 79 3.84 +/- 0.70 22.568% * 34.0144% (0.73 1.0 10.00 3.89 45.10) = 23.663% kept T HG LEU 50 - HA ILE 79 5.90 +/- 1.27 10.551% * 24.3529% (0.88 1.0 10.00 1.18 0.26) = 7.920% kept HG LEU 31 - HA ILE 79 7.53 +/- 1.41 4.060% * 0.0336% (0.72 1.0 1.00 0.02 0.13) = 0.004% HB3 LEU 31 - HA ILE 79 8.99 +/- 1.31 3.062% * 0.0262% (0.56 1.0 1.00 0.02 0.13) = 0.002% HB3 LEU 61 - HA ILE 79 10.73 +/- 2.78 2.973% * 0.0115% (0.25 1.0 1.00 0.02 0.02) = 0.001% QG LYS+ 21 - HA ILE 79 11.05 +/- 1.14 0.819% * 0.0190% (0.41 1.0 1.00 0.02 0.02) = 0.000% HG12 ILE 48 - HA ILE 79 8.88 +/- 1.24 1.807% * 0.0071% (0.15 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 99 - HA ILE 79 20.54 +/- 5.26 0.256% * 0.0414% (0.88 1.0 1.00 0.02 0.02) = 0.000% QB ALA 116 - HA ILE 79 46.44 +/-14.21 0.081% * 0.0437% (0.93 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 92 - HA ILE 79 17.29 +/- 3.16 0.273% * 0.0081% (0.17 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 102 (0.71, 4.85, 58.69 ppm): 7 chemical-shift based assignments, quality = 0.976, support = 5.58, residual support = 142.1: QD1 ILE 79 - HA ILE 79 3.23 +/- 0.67 51.905% * 81.0093% (0.98 5.79 147.92) = 96.026% kept QG2 VAL 73 - HA ILE 79 7.11 +/- 3.09 14.885% * 7.3889% (0.97 0.53 2.38) = 2.512% kept QD1 LEU 57 - HA ILE 79 6.56 +/- 1.05 9.237% * 4.6841% (0.98 0.33 0.02) = 0.988% kept QG1 VAL 82 - HA ILE 79 9.18 +/- 1.00 3.061% * 6.3122% (0.64 0.69 0.02) = 0.441% kept QD2 LEU 35 - HA ILE 79 5.83 +/- 1.94 18.705% * 0.0435% (0.15 0.02 0.02) = 0.019% QG1 VAL 4 - HA ILE 79 12.39 +/- 1.00 1.108% * 0.2822% (0.99 0.02 0.02) = 0.007% QG2 VAL 4 - HA ILE 79 12.42 +/- 1.27 1.100% * 0.2797% (0.98 0.02 0.02) = 0.007% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 103 (4.95, 4.95, 58.05 ppm): 1 diagonal assignment: * HA ILE 48 - HA ILE 48 (0.97) kept Peak 104 (2.15, 4.95, 58.05 ppm): 4 chemical-shift based assignments, quality = 0.806, support = 5.44, residual support = 137.3: O T HB ILE 48 - HA ILE 48 2.85 +/- 0.20 88.470% * 99.6618% (0.81 10.0 10.00 5.44 137.36) = 99.990% kept HB2 GLU- 36 - HA ILE 48 7.28 +/- 2.31 10.734% * 0.0724% (0.59 1.0 1.00 0.02 0.02) = 0.009% T QG GLU- 101 - HA ILE 48 21.43 +/- 4.83 0.340% * 0.2361% (0.19 1.0 10.00 0.02 0.02) = 0.001% QG GLU- 98 - HA ILE 48 19.50 +/- 4.68 0.456% * 0.0298% (0.24 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 105 (1.29, 4.95, 58.05 ppm): 10 chemical-shift based assignments, quality = 0.922, support = 5.13, residual support = 130.0: O T HG12 ILE 48 - HA ILE 48 3.58 +/- 0.50 47.840% * 88.2294% (0.93 10.0 10.00 5.30 137.36) = 94.576% kept QG2 THR 10 - HA ILE 48 4.93 +/- 1.41 29.195% * 7.9299% (0.77 1.0 1.00 2.16 1.22) = 5.187% kept HG13 ILE 79 - HA ILE 48 7.38 +/- 1.20 8.420% * 0.9154% (0.47 1.0 1.00 0.41 0.02) = 0.173% kept T QG LYS+ 21 - HA ILE 48 12.92 +/- 1.68 1.105% * 0.8648% (0.91 1.0 10.00 0.02 1.63) = 0.021% T QG LYS+ 92 - HA ILE 48 16.15 +/- 2.54 0.718% * 0.8961% (0.95 1.0 10.00 0.02 0.02) = 0.014% T HB3 LYS+ 21 - HA ILE 48 13.58 +/- 2.09 1.022% * 0.5914% (0.62 1.0 10.00 0.02 1.63) = 0.014% HB3 LEU 31 - HA ILE 48 8.96 +/- 1.14 4.080% * 0.0764% (0.81 1.0 1.00 0.02 0.02) = 0.007% T QG LYS+ 99 - HA ILE 48 19.47 +/- 4.88 0.536% * 0.4450% (0.47 1.0 10.00 0.02 0.02) = 0.005% HG2 LYS+ 20 - HA ILE 48 8.26 +/- 1.97 6.850% * 0.0141% (0.15 1.0 1.00 0.02 0.02) = 0.002% QB ALA 116 - HA ILE 48 45.74 +/-13.60 0.233% * 0.0376% (0.40 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 106 (0.65, 4.95, 58.05 ppm): 3 chemical-shift based assignments, quality = 0.913, support = 5.26, residual support = 137.3: QD1 ILE 48 - HA ILE 48 2.71 +/- 0.68 91.882% * 99.5545% (0.91 5.26 137.36) = 99.973% kept QD1 LEU 31 - HA ILE 48 7.39 +/- 0.89 6.990% * 0.3342% (0.81 0.02 0.02) = 0.026% QB ALA 24 - HA ILE 48 13.60 +/- 0.93 1.128% * 0.1113% (0.27 0.02 0.02) = 0.001% Distance limit 3.74 A violated in 0 structures by 0.02 A, kept. Peak 108 (1.18, 4.95, 58.05 ppm): 7 chemical-shift based assignments, quality = 0.691, support = 5.17, residual support = 131.7: O T HG13 ILE 48 - HA ILE 48 3.50 +/- 0.46 56.941% * 92.3463% (0.70 10.0 10.00 5.30 137.36) = 95.839% kept QG2 THR 10 - HA ILE 48 4.93 +/- 1.41 35.469% * 6.4019% (0.45 1.0 1.00 2.16 1.22) = 4.139% kept T HG2 ARG+ 74 - HA ILE 48 16.64 +/- 1.29 0.548% * 0.8227% (0.62 1.0 10.00 0.02 0.02) = 0.008% QG2 THR 42 - HA ILE 48 9.38 +/- 1.20 3.448% * 0.1141% (0.87 1.0 1.00 0.02 0.02) = 0.007% HB3 LEU 57 - HA ILE 48 9.45 +/- 1.09 3.233% * 0.1103% (0.84 1.0 1.00 0.02 0.02) = 0.007% QG2 THR 111 - HA ILE 48 34.44 +/-11.44 0.290% * 0.0874% (0.66 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 118 - HA ILE 48 54.35 +/-15.21 0.070% * 0.1174% (0.89 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 109 (0.74, 4.95, 58.05 ppm): 3 chemical-shift based assignments, quality = 0.961, support = 5.17, residual support = 135.6: O QG2 ILE 48 - HA ILE 48 2.29 +/- 0.31 67.340% * 94.6579% (0.96 10.0 5.23 137.36) = 98.634% kept QD1 LEU 61 - HA ILE 48 6.83 +/- 3.50 17.109% * 3.3559% (0.70 1.0 0.97 13.64) = 0.888% kept QD2 LEU 35 - HA ILE 48 4.93 +/- 1.77 15.551% * 1.9862% (0.95 1.0 0.43 0.02) = 0.478% kept Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 110 (0.74, 0.74, 59.99 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QG2 ILE 48 - QG2 ILE 48 Peak unassigned. Peak 111 (0.64, 0.74, 59.99 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 112 (1.19, 0.74, 59.99 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 113 (1.29, 0.74, 59.99 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 114 (2.16, 0.74, 59.99 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 115 (4.95, 0.74, 59.99 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 116 (0.84, 0.84, 59.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QG2 ILE 9 - QG2 ILE 9 Peak unassigned. Peak 117 (0.83, 0.83, 59.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QG2 ILE 79 - QG2 ILE 79 Peak unassigned. Peak 118 (1.27, 0.83, 59.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 119 (1.50, 1.50, 27.95 ppm): 1 diagonal assignment: * HG12 ILE 9 - HG12 ILE 9 (0.74) kept Peak 120 (1.44, 1.44, 27.95 ppm): 3 diagonal assignments: * HG13 ILE 9 - HG13 ILE 9 (0.74) kept HG2 ARG+ 78 - HG2 ARG+ 78 (0.20) kept HG12 ILE 79 - HG12 ILE 79 (0.11) kept Peak 121 (1.47, 1.47, 27.95 ppm): 3 diagonal assignments: * HG12 ILE 79 - HG12 ILE 79 (0.96) kept HG13 ILE 9 - HG13 ILE 9 (0.09) kept HG2 ARG+ 78 - HG2 ARG+ 78 (0.04) kept Peak 122 (1.19, 1.19, 26.66 ppm): 2 diagonal assignments: * HG13 ILE 48 - HG13 ILE 48 (0.75) kept HG2 ARG+ 74 - HG2 ARG+ 74 (0.05) kept Peak 123 (1.30, 1.30, 26.66 ppm): 1 diagonal assignment: * HG12 ILE 48 - HG12 ILE 48 (0.75) kept Peak 124 (3.56, 3.56, 45.10 ppm): 1 diagonal assignment: * HA2 GLY 25 - HA2 GLY 25 (0.57) kept Peak 126 (4.08, 4.08, 45.10 ppm): 1 diagonal assignment: * HA1 GLY 25 - HA1 GLY 25 (0.61) kept Peak 128 (3.56, 4.08, 45.10 ppm): 2 chemical-shift based assignments, quality = 0.593, support = 2.31, residual support = 18.2: O T HA2 GLY 25 - HA1 GLY 25 1.75 +/- 0.00 94.083% * 97.0987% (0.59 10.0 10.00 2.31 18.23) = 99.812% kept HA ALA 24 - HA1 GLY 25 4.41 +/- 0.09 5.917% * 2.9013% (0.09 1.0 1.00 3.74 21.56) = 0.188% kept Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 129 (4.08, 3.56, 45.10 ppm): 6 chemical-shift based assignments, quality = 0.593, support = 2.31, residual support = 18.2: O T HA1 GLY 25 - HA2 GLY 25 1.75 +/- 0.00 99.765% * 99.7088% (0.59 10.0 10.00 2.31 18.23) = 100.000% kept HB THR 106 - HA2 GLY 25 35.93 +/-13.13 0.080% * 0.0606% (0.36 1.0 1.00 0.02 0.02) = 0.000% HA THR 106 - HA2 GLY 25 36.02 +/-13.14 0.055% * 0.0566% (0.34 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 45 - HA2 GLY 25 25.37 +/- 1.45 0.034% * 0.0896% (0.53 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 40 - HA2 GLY 25 22.19 +/- 1.83 0.054% * 0.0278% (0.17 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 120 - HA2 GLY 25 69.25 +/-20.43 0.011% * 0.0566% (0.34 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 131 (4.05, 4.05, 46.07 ppm): 1 diagonal assignment: * HA1 GLY 40 - HA1 GLY 40 (0.97) kept Peak 132 (3.75, 3.75, 46.07 ppm): 1 diagonal assignment: * HA2 GLY 40 - HA2 GLY 40 (1.00) kept Peak 133 (3.76, 3.76, 46.40 ppm): 2 diagonal assignments: * HA2 GLY 53 - HA2 GLY 53 (0.72) kept HA2 GLY 40 - HA2 GLY 40 (0.10) kept Peak 134 (4.01, 4.01, 46.40 ppm): 1 diagonal assignment: * HA1 GLY 53 - HA1 GLY 53 (0.72) kept Peak 135 (4.40, 4.40, 44.13 ppm): 1 diagonal assignment: * HA1 GLY 59 - HA1 GLY 59 (0.91) kept Peak 136 (3.68, 3.68, 44.13 ppm): 1 diagonal assignment: * HA2 GLY 59 - HA2 GLY 59 (0.88) kept Peak 137 (3.68, 4.40, 44.13 ppm): 2 chemical-shift based assignments, quality = 0.845, support = 3.16, residual support = 25.6: O T HA2 GLY 59 - HA1 GLY 59 1.75 +/- 0.00 99.697% * 99.9191% (0.85 10.0 10.00 3.16 25.56) = 100.000% kept HA VAL 43 - HA1 GLY 59 13.22 +/- 1.91 0.303% * 0.0809% (0.68 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 138 (4.40, 3.68, 44.13 ppm): 9 chemical-shift based assignments, quality = 0.853, support = 3.19, residual support = 26.0: O T HA1 GLY 59 - HA2 GLY 59 1.75 +/- 0.00 93.335% * 86.9079% (0.86 10.0 10.00 3.16 25.56) = 99.265% kept HA LYS+ 58 - HA2 GLY 59 4.79 +/- 0.29 4.714% * 12.7044% (0.32 1.0 1.00 7.91 86.43) = 0.733% kept HA ASP- 70 - HA2 GLY 59 10.60 +/- 2.98 0.943% * 0.0786% (0.78 1.0 1.00 0.02 0.02) = 0.001% HA GLN 56 - HA2 GLY 59 9.71 +/- 0.29 0.554% * 0.0891% (0.88 1.0 1.00 0.02 0.02) = 0.001% HB THR 42 - HA2 GLY 59 16.57 +/- 2.53 0.167% * 0.0609% (0.60 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 110 - HA2 GLY 59 40.68 +/-13.22 0.099% * 0.0458% (0.45 1.0 1.00 0.02 0.02) = 0.000% HA TYR 107 - HA2 GLY 59 34.69 +/-10.59 0.100% * 0.0321% (0.32 1.0 1.00 0.02 0.02) = 0.000% HA SER 103 - HA2 GLY 59 27.96 +/- 6.90 0.066% * 0.0353% (0.35 1.0 1.00 0.02 0.02) = 0.000% HA SER 113 - HA2 GLY 59 49.00 +/-14.75 0.022% * 0.0458% (0.45 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 139 (3.47, 3.47, 45.10 ppm): 1 diagonal assignment: * HA2 GLY 72 - HA2 GLY 72 (0.57) kept Peak 140 (4.13, 4.13, 45.10 ppm): 1 diagonal assignment: * HA1 GLY 72 - HA1 GLY 72 (0.57) kept Peak 141 (4.14, 3.47, 45.10 ppm): 6 chemical-shift based assignments, quality = 0.594, support = 2.13, residual support = 21.3: O T HA1 GLY 72 - HA2 GLY 72 1.75 +/- 0.00 99.661% * 99.7600% (0.59 10.0 10.00 2.13 21.35) = 100.000% kept HA LYS+ 34 - HA2 GLY 72 15.72 +/- 2.31 0.184% * 0.0374% (0.22 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 115 - HA2 GLY 72 55.16 +/-18.06 0.018% * 0.0944% (0.56 1.0 1.00 0.02 0.02) = 0.000% HA VAL 84 - HA2 GLY 72 21.76 +/- 2.29 0.060% * 0.0222% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 98 - HA2 GLY 72 26.10 +/- 7.34 0.067% * 0.0175% (0.10 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 119 - HA2 GLY 72 65.50 +/-19.68 0.011% * 0.0685% (0.41 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 142 (3.47, 4.13, 45.10 ppm): 1 chemical-shift based assignment, quality = 0.573, support = 2.13, residual support = 21.3: O T HA2 GLY 72 - HA1 GLY 72 1.75 +/- 0.00 100.000% *100.0000% (0.57 10.0 10.00 2.13 21.35) = 100.000% kept Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 143 (4.20, 4.20, 45.75 ppm): 1 diagonal assignment: * HA1 GLY 76 - HA1 GLY 76 (0.98) kept Peak 144 (3.92, 3.92, 45.75 ppm): 3 diagonal assignments: * HA2 GLY 76 - HA2 GLY 76 (0.99) kept QA GLY 86 - QA GLY 86 (0.57) kept QA GLY 87 - QA GLY 87 (0.03) kept Peak 147 (3.92, 4.20, 45.75 ppm): 7 chemical-shift based assignments, quality = 0.974, support = 2.46, residual support = 20.2: O T HA2 GLY 76 - HA1 GLY 76 1.75 +/- 0.00 99.205% * 98.5471% (0.97 10.0 10.00 2.46 20.19) = 99.999% kept T QA GLY 86 - HA1 GLY 76 23.34 +/- 1.48 0.044% * 0.9281% (0.92 1.0 10.00 0.02 0.02) = 0.000% HD3 PRO 23 - HA1 GLY 76 12.45 +/- 1.60 0.386% * 0.0996% (0.98 1.0 1.00 0.02 0.02) = 0.000% T QA GLY 87 - HA1 GLY 76 22.17 +/- 1.74 0.052% * 0.3103% (0.31 1.0 10.00 0.02 0.02) = 0.000% HB3 SER 27 - HA1 GLY 76 18.53 +/- 1.96 0.103% * 0.0650% (0.64 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HA1 GLY 76 19.26 +/- 2.73 0.090% * 0.0343% (0.34 1.0 1.00 0.02 0.02) = 0.000% HA VAL 38 - HA1 GLY 76 19.08 +/- 3.97 0.120% * 0.0155% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 148 (4.20, 3.92, 45.75 ppm): 33 chemical-shift based assignments, quality = 0.982, support = 2.46, residual support = 20.2: O T HA1 GLY 76 - HA2 GLY 76 1.75 +/- 0.00 79.656% * 90.2165% (0.98 10.0 10.00 2.46 20.19) = 99.384% kept HA THR 85 - QA GLY 86 4.32 +/- 0.07 5.337% * 8.2965% (0.57 1.0 1.00 3.16 23.95) = 0.612% kept HB THR 85 - QA GLY 86 5.20 +/- 0.17 3.090% * 0.0215% (0.23 1.0 1.00 0.02 23.95) = 0.001% HA LYS+ 99 - HA2 GLY 76 26.85 +/- 9.73 0.546% * 0.0625% (0.68 1.0 1.00 0.02 0.02) = 0.000% HA THR 85 - QA GLY 87 5.19 +/- 0.67 3.534% * 0.0089% (0.10 1.0 1.00 0.02 4.39) = 0.000% T HA1 GLY 76 - QA GLY 86 23.34 +/- 1.48 0.035% * 0.6240% (0.68 1.0 10.00 0.02 0.02) = 0.000% HA THR 2 - HA2 GLY 76 13.27 +/- 1.55 0.229% * 0.0908% (0.99 1.0 1.00 0.02 0.02) = 0.000% HB THR 2 - HA2 GLY 76 13.14 +/- 2.12 0.265% * 0.0625% (0.68 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 92 - QA GLY 86 12.31 +/- 2.18 0.338% * 0.0432% (0.47 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 89 - QA GLY 86 7.98 +/- 0.83 0.985% * 0.0097% (0.11 1.0 1.00 0.02 0.24) = 0.000% HA LYS+ 92 - QA GLY 87 9.61 +/- 2.06 0.937% * 0.0073% (0.08 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - QA GLY 86 19.09 +/- 5.31 0.142% * 0.0432% (0.47 1.0 1.00 0.02 0.02) = 0.000% HB THR 85 - QA GLY 87 6.70 +/- 0.26 1.454% * 0.0036% (0.04 1.0 1.00 0.02 4.39) = 0.000% T HA1 GLY 76 - QA GLY 87 22.17 +/- 1.74 0.042% * 0.1056% (0.12 1.0 10.00 0.02 0.02) = 0.000% HA LEU 37 - QA GLY 86 13.90 +/- 2.33 0.428% * 0.0097% (0.11 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 89 - QA GLY 87 6.13 +/- 0.36 1.931% * 0.0016% (0.02 1.0 1.00 0.02 1.50) = 0.000% HA LYS+ 92 - HA2 GLY 76 23.59 +/- 4.05 0.046% * 0.0625% (0.68 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 3 - HA2 GLY 76 13.81 +/- 1.17 0.178% * 0.0140% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - QA GLY 87 17.21 +/- 4.85 0.269% * 0.0073% (0.08 1.0 1.00 0.02 0.02) = 0.000% HA THR 85 - HA2 GLY 76 26.09 +/- 1.54 0.025% * 0.0760% (0.83 1.0 1.00 0.02 0.02) = 0.000% HA THR 2 - QA GLY 86 29.37 +/- 2.37 0.019% * 0.0628% (0.69 1.0 1.00 0.02 0.02) = 0.000% HB THR 85 - HA2 GLY 76 25.94 +/- 1.50 0.026% * 0.0310% (0.34 1.0 1.00 0.02 0.02) = 0.000% HA ALA 116 - HA2 GLY 76 58.64 +/-19.77 0.039% * 0.0203% (0.22 1.0 1.00 0.02 0.02) = 0.000% HA LEU 37 - HA2 GLY 76 20.46 +/- 1.65 0.053% * 0.0140% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB THR 2 - QA GLY 86 29.98 +/- 1.98 0.017% * 0.0432% (0.47 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 89 - HA2 GLY 76 21.11 +/- 2.06 0.051% * 0.0140% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA LEU 37 - QA GLY 87 14.13 +/- 2.62 0.225% * 0.0016% (0.02 1.0 1.00 0.02 0.02) = 0.000% HA THR 2 - QA GLY 87 28.47 +/- 2.34 0.020% * 0.0106% (0.12 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 3 - QA GLY 86 28.00 +/- 2.27 0.021% * 0.0097% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB THR 2 - QA GLY 87 28.94 +/- 2.11 0.019% * 0.0073% (0.08 1.0 1.00 0.02 0.02) = 0.000% HA ALA 116 - QA GLY 86 49.01 +/-13.56 0.009% * 0.0140% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 3 - QA GLY 87 27.13 +/- 2.31 0.023% * 0.0016% (0.02 1.0 1.00 0.02 0.02) = 0.000% HA ALA 116 - QA GLY 87 48.66 +/-13.01 0.010% * 0.0024% (0.03 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 149 (3.75, 4.05, 46.07 ppm): 2 chemical-shift based assignments, quality = 0.944, support = 3.19, residual support = 27.2: O T HA2 GLY 40 - HA1 GLY 40 1.75 +/- 0.00 99.964% * 99.9330% (0.94 10.0 10.00 3.19 27.25) = 100.000% kept HA2 GLY 53 - HA1 GLY 40 25.11 +/- 1.74 0.036% * 0.0670% (0.63 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.00 A, kept. Peak 150 (4.05, 3.75, 46.07 ppm): 5 chemical-shift based assignments, quality = 0.998, support = 3.18, residual support = 27.2: O T HA1 GLY 40 - HA2 GLY 40 1.75 +/- 0.00 99.108% * 99.7708% (1.00 10.0 10.00 3.19 27.25) = 99.999% kept HB2 SER 45 - HA2 GLY 40 10.81 +/- 1.02 0.467% * 0.0525% (0.53 1.0 1.00 0.02 0.02) = 0.000% HB THR 106 - HA2 GLY 40 32.43 +/-12.60 0.240% * 0.0833% (0.83 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 23 - HA2 GLY 40 16.17 +/- 1.45 0.137% * 0.0685% (0.69 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 25 - HA2 GLY 40 23.31 +/- 1.99 0.048% * 0.0249% (0.25 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 151 (3.53, 3.53, 45.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 152 (3.53, 3.53, 46.72 ppm): 1 diagonal assignment: * HA2 GLY 64 - HA2 GLY 64 (0.91) kept Peak 153 (3.84, 3.84, 46.72 ppm): 1 diagonal assignment: * HA1 GLY 64 - HA1 GLY 64 (0.91) kept Peak 154 (3.84, 3.53, 46.72 ppm): 8 chemical-shift based assignments, quality = 0.907, support = 2.45, residual support = 20.4: O T HA1 GLY 64 - HA2 GLY 64 1.75 +/- 0.00 97.675% * 99.6363% (0.91 10.0 10.00 2.45 20.43) = 99.999% kept HA LEU 31 - HA2 GLY 64 7.95 +/- 0.33 1.064% * 0.0485% (0.44 1.0 1.00 0.02 0.02) = 0.001% HD2 PRO 17 - HA2 GLY 64 23.63 +/- 4.47 0.384% * 0.0894% (0.81 1.0 1.00 0.02 0.02) = 0.000% QB SER 103 - HA2 GLY 64 26.07 +/- 7.53 0.083% * 0.0943% (0.86 1.0 1.00 0.02 0.02) = 0.000% QB SER 95 - HA2 GLY 64 22.39 +/- 7.13 0.311% * 0.0174% (0.16 1.0 1.00 0.02 0.02) = 0.000% HA VAL 39 - HA2 GLY 64 16.22 +/- 3.06 0.250% * 0.0135% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB THR 41 - HA2 GLY 64 16.80 +/- 3.07 0.192% * 0.0174% (0.16 1.0 1.00 0.02 0.02) = 0.000% QB SER 113 - HA2 GLY 64 43.66 +/-14.57 0.040% * 0.0832% (0.76 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 155 (3.53, 3.84, 46.72 ppm): 1 chemical-shift based assignment, quality = 0.912, support = 2.45, residual support = 20.4: O T HA2 GLY 64 - HA1 GLY 64 1.75 +/- 0.00 100.000% *100.0000% (0.91 10.0 10.00 2.45 20.43) = 100.000% kept Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 156 (3.76, 4.01, 46.40 ppm): 2 chemical-shift based assignments, quality = 0.72, support = 2.0, residual support = 15.5: O T HA2 GLY 53 - HA1 GLY 53 1.75 +/- 0.00 99.962% * 99.3850% (0.72 10.0 10.00 2.00 15.47) = 100.000% kept T HA2 GLY 40 - HA1 GLY 53 24.83 +/- 1.89 0.038% * 0.6150% (0.45 1.0 10.00 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 157 (4.01, 3.76, 46.40 ppm): 6 chemical-shift based assignments, quality = 0.667, support = 2.0, residual support = 15.5: O T HA1 GLY 53 - HA2 GLY 53 1.75 +/- 0.00 99.514% * 99.5040% (0.67 10.0 10.00 2.00 15.47) = 100.000% kept T HA1 GLY 53 - HA2 GLY 40 24.83 +/- 1.89 0.038% * 0.2678% (0.18 1.0 10.00 0.02 0.02) = 0.000% HA VAL 97 - HA2 GLY 40 24.32 +/- 8.29 0.360% * 0.0252% (0.17 1.0 1.00 0.02 0.02) = 0.000% HA VAL 97 - HA2 GLY 53 27.54 +/- 6.39 0.044% * 0.0935% (0.63 1.0 1.00 0.02 0.02) = 0.000% HA VAL 114 - HA2 GLY 53 53.00 +/-16.63 0.014% * 0.0863% (0.58 1.0 1.00 0.02 0.02) = 0.000% HA VAL 114 - HA2 GLY 40 50.19 +/-16.72 0.030% * 0.0232% (0.16 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 158 (3.95, 3.95, 45.43 ppm): 3 diagonal assignments: * QA GLY 87 - QA GLY 87 (0.89) kept QA GLY 86 - QA GLY 86 (0.17) kept HA2 GLY 76 - HA2 GLY 76 (0.02) kept Peak 159 (3.93, 3.93, 45.75 ppm): 3 diagonal assignments: * QA GLY 86 - QA GLY 86 (0.82) kept HA2 GLY 76 - HA2 GLY 76 (0.69) kept QA GLY 87 - QA GLY 87 (0.14) kept Peak 160 (3.87, 3.87, 45.75 ppm): 1 diagonal assignment: * HA1 GLY 108 - HA1 GLY 108 (0.82) kept Peak 161 (3.80, 3.80, 45.75 ppm): 1 diagonal assignment: * HA2 GLY 108 - HA2 GLY 108 (0.82) kept Peak 162 (3.87, 3.80, 45.75 ppm): 10 chemical-shift based assignments, quality = 0.821, support = 2.0, residual support = 9.07: O T HA1 GLY 108 - HA2 GLY 108 1.75 +/- 0.00 98.427% * 99.3391% (0.82 10.0 10.00 2.00 9.07) = 99.999% kept HA VAL 39 - HA2 GLY 108 36.09 +/-13.99 0.476% * 0.0919% (0.76 1.0 1.00 0.02 0.02) = 0.000% HA LEU 68 - HA2 GLY 108 38.01 +/-13.87 0.190% * 0.0961% (0.79 1.0 1.00 0.02 0.02) = 0.000% HB THR 41 - HA2 GLY 108 35.34 +/-13.72 0.184% * 0.0864% (0.71 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 45 - HA2 GLY 108 33.65 +/-13.44 0.140% * 0.0961% (0.79 1.0 1.00 0.02 0.02) = 0.000% HA VAL 38 - HA2 GLY 108 35.98 +/-14.05 0.303% * 0.0409% (0.34 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 67 - HA2 GLY 108 39.05 +/-13.82 0.093% * 0.0993% (0.82 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HA2 GLY 108 35.14 +/-13.34 0.071% * 0.0485% (0.40 1.0 1.00 0.02 0.02) = 0.000% QB SER 95 - HA2 GLY 108 28.19 +/- 5.35 0.035% * 0.0864% (0.71 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 17 - HA2 GLY 108 36.80 +/-11.82 0.082% * 0.0154% (0.13 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.45 A violated in 0 structures by 0.00 A, kept. Peak 163 (3.80, 3.87, 45.75 ppm): 2 chemical-shift based assignments, quality = 0.821, support = 2.0, residual support = 9.07: O T HA2 GLY 108 - HA1 GLY 108 1.75 +/- 0.00 99.953% * 99.9691% (0.82 10.0 10.00 2.00 9.07) = 100.000% kept HA LEU 31 - HA1 GLY 108 36.49 +/-13.41 0.047% * 0.0309% (0.25 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 164 (4.68, 4.68, 57.40 ppm): 1 diagonal assignment: * HA SER 27 - HA SER 27 (0.97) kept Peak 166 (4.29, 4.68, 57.40 ppm): 6 chemical-shift based assignments, quality = 0.843, support = 3.17, residual support = 20.2: O HB2 SER 27 - HA SER 27 2.45 +/- 0.12 96.989% * 99.5923% (0.84 10.0 3.17 20.21) = 99.998% kept HA LEU 35 - HA SER 27 12.38 +/- 1.89 1.697% * 0.0604% (0.51 1.0 0.02 0.02) = 0.001% HB THR 62 - HA SER 27 12.49 +/- 1.17 0.833% * 0.0789% (0.67 1.0 0.02 0.02) = 0.001% HA LYS+ 109 - HA SER 27 40.14 +/-14.97 0.179% * 0.1146% (0.97 1.0 0.02 0.02) = 0.000% HA THR 111 - HA SER 27 44.91 +/-16.17 0.121% * 0.1108% (0.94 1.0 0.02 0.02) = 0.000% HA VAL 82 - HA SER 27 20.69 +/- 1.59 0.181% * 0.0431% (0.36 1.0 0.02 0.02) = 0.000% Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 167 (3.91, 4.68, 57.40 ppm): 6 chemical-shift based assignments, quality = 0.971, support = 4.13, residual support = 20.2: O HB3 SER 27 - HA SER 27 3.03 +/- 0.03 88.651% * 96.7242% (0.97 10.0 4.14 20.21) = 99.743% kept HD3 PRO 23 - HA SER 27 7.45 +/- 0.93 7.173% * 3.0525% (0.71 1.0 0.87 0.11) = 0.255% kept HA LYS+ 33 - HA SER 27 10.95 +/- 1.30 2.551% * 0.0509% (0.51 1.0 0.02 0.02) = 0.002% HA VAL 38 - HA SER 27 16.33 +/- 2.04 0.945% * 0.0587% (0.59 1.0 0.02 0.02) = 0.001% HA2 GLY 76 - HA SER 27 17.69 +/- 1.38 0.478% * 0.0739% (0.74 1.0 0.02 0.02) = 0.000% QA GLY 86 - HA SER 27 23.77 +/- 1.95 0.202% * 0.0398% (0.40 1.0 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 168 (4.53, 4.53, 57.40 ppm): 2 diagonal assignments: * HA SER 45 - HA SER 45 (0.99) kept HA TYR 100 - HA TYR 100 (0.13) kept Peak 169 (4.07, 4.53, 57.40 ppm): 12 chemical-shift based assignments, quality = 0.989, support = 2.96, residual support = 28.2: O HB2 SER 45 - HA SER 45 2.75 +/- 0.14 89.631% * 99.6451% (0.99 10.0 2.96 28.16) = 99.994% kept HB THR 106 - HA SER 45 29.50 +/-12.27 3.502% * 0.0864% (0.86 1.0 0.02 0.02) = 0.003% HA1 GLY 40 - HA SER 45 10.54 +/- 1.88 2.375% * 0.0524% (0.52 1.0 0.02 0.02) = 0.001% HA THR 106 - HA SER 45 29.46 +/-12.27 1.849% * 0.0308% (0.31 1.0 0.02 0.02) = 0.001% HA1 GLY 25 - HA SER 45 24.84 +/- 1.42 0.126% * 0.0864% (0.86 1.0 0.02 0.02) = 0.000% HB2 SER 45 - HA TYR 100 21.06 +/- 6.56 0.555% * 0.0175% (0.17 1.0 0.02 0.02) = 0.000% HA1 GLY 40 - HA TYR 100 23.73 +/- 7.55 0.955% * 0.0092% (0.09 1.0 0.02 0.02) = 0.000% HB THR 106 - HA TYR 100 18.23 +/- 2.05 0.378% * 0.0152% (0.15 1.0 0.02 0.02) = 0.000% HA1 GLY 25 - HA TYR 100 29.31 +/- 8.84 0.233% * 0.0152% (0.15 1.0 0.02 0.02) = 0.000% HA THR 106 - HA TYR 100 18.23 +/- 1.72 0.353% * 0.0054% (0.05 1.0 0.02 0.02) = 0.000% HA LYS+ 120 - HA SER 45 64.53 +/-17.04 0.026% * 0.0308% (0.31 1.0 0.02 0.02) = 0.000% HA LYS+ 120 - HA TYR 100 58.24 +/- 8.34 0.016% * 0.0054% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 170 (3.88, 4.53, 57.40 ppm): 18 chemical-shift based assignments, quality = 0.989, support = 3.27, residual support = 28.2: O HB3 SER 45 - HA SER 45 2.89 +/- 0.18 85.206% * 99.2365% (0.99 10.0 3.27 28.16) = 99.991% kept HB THR 41 - HA SER 45 8.86 +/- 1.42 3.875% * 0.0721% (0.72 1.0 0.02 1.71) = 0.003% HA VAL 39 - HA SER 45 12.35 +/- 1.27 1.279% * 0.0795% (0.79 1.0 0.02 0.02) = 0.001% HA LYS+ 33 - HA SER 45 11.91 +/- 0.76 1.297% * 0.0642% (0.64 1.0 0.02 0.02) = 0.001% HA VAL 38 - HA SER 45 13.68 +/- 2.01 1.279% * 0.0562% (0.56 1.0 0.02 0.02) = 0.001% QB SER 95 - HA SER 45 17.75 +/- 4.95 0.850% * 0.0721% (0.72 1.0 0.02 0.02) = 0.001% HA1 GLY 108 - HA SER 45 33.46 +/-12.80 0.602% * 0.0939% (0.94 1.0 0.02 0.02) = 0.001% QB SER 95 - HA TYR 100 11.98 +/- 2.23 2.152% * 0.0127% (0.13 1.0 0.02 0.02) = 0.000% HA LEU 68 - HA SER 45 20.92 +/- 1.28 0.241% * 0.0992% (0.99 1.0 0.02 0.02) = 0.000% HB3 SER 67 - HA SER 45 22.65 +/- 1.56 0.188% * 0.0973% (0.97 1.0 0.02 0.02) = 0.000% HB3 SER 45 - HA TYR 100 21.35 +/- 6.70 0.604% * 0.0175% (0.17 1.0 0.02 0.02) = 0.000% HA VAL 38 - HA TYR 100 24.09 +/- 7.91 0.672% * 0.0099% (0.10 1.0 0.02 0.02) = 0.000% HA VAL 39 - HA TYR 100 23.93 +/- 7.04 0.418% * 0.0140% (0.14 1.0 0.02 0.02) = 0.000% HB THR 41 - HA TYR 100 23.43 +/- 6.34 0.385% * 0.0127% (0.13 1.0 0.02 0.02) = 0.000% HA LEU 68 - HA TYR 100 26.55 +/- 7.12 0.234% * 0.0175% (0.17 1.0 0.02 0.02) = 0.000% HA LYS+ 33 - HA TYR 100 23.35 +/- 6.61 0.317% * 0.0113% (0.11 1.0 0.02 0.02) = 0.000% HB3 SER 67 - HA TYR 100 28.19 +/- 8.17 0.206% * 0.0171% (0.17 1.0 0.02 0.02) = 0.000% HA1 GLY 108 - HA TYR 100 23.98 +/- 2.89 0.197% * 0.0165% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 172 (4.66, 4.66, 56.43 ppm): 1 diagonal assignment: * HA SER 67 - HA SER 67 (0.81) kept Peak 173 (4.35, 4.66, 56.43 ppm): 9 chemical-shift based assignments, quality = 0.76, support = 2.97, residual support = 25.0: O HB2 SER 67 - HA SER 67 2.55 +/- 0.31 70.274% * 84.8358% (0.77 10.0 2.96 23.71) = 97.372% kept HA LYS+ 66 - HA SER 67 4.54 +/- 0.14 13.736% * 10.3113% (0.52 1.0 3.55 78.41) = 2.313% kept HA LYS+ 69 - HA SER 67 6.80 +/- 0.16 4.042% * 4.5942% (0.46 1.0 1.81 29.65) = 0.303% kept HA ALA 65 - HA SER 67 7.42 +/- 0.31 3.118% * 0.0889% (0.80 1.0 0.02 0.02) = 0.005% HA ASN 29 - HA SER 67 7.52 +/- 1.17 3.640% * 0.0651% (0.59 1.0 0.02 0.02) = 0.004% HA VAL 4 - HA SER 67 9.33 +/- 0.73 1.751% * 0.0508% (0.46 1.0 0.02 0.02) = 0.001% HA LYS+ 58 - HA SER 67 9.59 +/- 2.66 2.608% * 0.0224% (0.20 1.0 0.02 0.02) = 0.001% HA ASP- 75 - HA SER 67 12.39 +/- 0.79 0.735% * 0.0177% (0.16 1.0 0.02 0.02) = 0.000% HA ARG+ 110 - HA SER 67 41.97 +/-14.73 0.096% * 0.0138% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 174 (3.88, 4.66, 56.43 ppm): 10 chemical-shift based assignments, quality = 0.809, support = 2.94, residual support = 24.0: O HB3 SER 67 - HA SER 67 2.68 +/- 0.19 77.591% * 80.2530% (0.81 10.0 1.00 2.82 23.71) = 94.539% kept HA LEU 68 - HA SER 67 4.36 +/- 0.06 18.728% * 19.1959% (0.79 1.0 1.00 4.88 29.12) = 5.458% kept QB SER 95 - HA SER 67 23.16 +/- 6.62 0.792% * 0.0670% (0.68 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 33 - HA SER 67 11.65 +/- 1.26 1.078% * 0.0422% (0.43 1.0 1.00 0.02 0.02) = 0.001% HA1 GLY 108 - HA SER 67 38.12 +/-13.40 0.329% * 0.0795% (0.80 1.0 1.00 0.02 0.02) = 0.000% HA VAL 39 - HA SER 67 17.83 +/- 2.48 0.361% * 0.0720% (0.73 1.0 1.00 0.02 0.02) = 0.000% T HD2 PRO 17 - HA SER 67 22.01 +/- 3.20 0.234% * 0.1086% (0.11 1.0 10.00 0.02 0.02) = 0.000% HB THR 41 - HA SER 67 18.97 +/- 3.30 0.337% * 0.0670% (0.68 1.0 1.00 0.02 0.02) = 0.000% HA VAL 38 - HA SER 67 16.41 +/- 1.80 0.399% * 0.0360% (0.36 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 45 - HA SER 67 21.86 +/- 1.41 0.152% * 0.0787% (0.79 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 175 (4.32, 4.32, 59.66 ppm): 2 diagonal assignments: * HA SER 95 - HA SER 95 (0.70) kept HA LYS+ 69 - HA LYS+ 69 (0.26) kept Peak 177 (4.42, 4.42, 58.69 ppm): 3 diagonal assignments: HA SER 113 - HA SER 113 (0.80) kept * HA SER 103 - HA SER 103 (0.65) kept HA TYR 107 - HA TYR 107 (0.26) kept Peak 178 (4.42, 4.42, 58.69 ppm): 3 diagonal assignments: * HA SER 113 - HA SER 113 (0.83) kept HA SER 103 - HA SER 103 (0.63) kept HA TYR 107 - HA TYR 107 (0.25) kept Peak 179 (3.84, 4.42, 58.69 ppm): 24 chemical-shift based assignments, quality = 0.613, support = 1.69, residual support = 4.26: O QB SER 103 - HA SER 103 2.40 +/- 0.14 51.367% * 69.8958% (0.65 10.0 1.95 4.96) = 72.480% kept O QB SER 113 - HA SER 113 2.48 +/- 0.12 46.491% * 29.3220% (0.53 10.0 1.00 2.39) = 27.519% kept QB SER 103 - HA TYR 107 12.19 +/- 0.92 0.410% * 0.0294% (0.26 1.0 0.02 0.02) = 0.000% HA1 GLY 64 - HA SER 103 29.86 +/- 8.58 0.074% * 0.0679% (0.61 1.0 0.02 0.02) = 0.000% HD2 PRO 17 - HA SER 103 28.88 +/- 6.98 0.061% * 0.0711% (0.64 1.0 0.02 0.02) = 0.000% HD2 PRO 17 - HA SER 113 48.37 +/-14.89 0.047% * 0.0899% (0.81 1.0 0.02 0.02) = 0.000% HB THR 41 - HA SER 103 27.30 +/- 8.95 0.142% * 0.0221% (0.20 1.0 0.02 0.02) = 0.000% QB SER 95 - HA SER 103 18.02 +/- 2.39 0.141% * 0.0221% (0.20 1.0 0.02 0.02) = 0.000% HA1 GLY 64 - HA SER 113 49.59 +/-16.34 0.034% * 0.0858% (0.77 1.0 0.02 0.02) = 0.000% QB SER 103 - HA SER 113 28.92 +/- 2.33 0.031% * 0.0907% (0.82 1.0 0.02 0.02) = 0.000% QB SER 113 - HA TYR 107 17.58 +/- 0.74 0.132% * 0.0190% (0.17 1.0 0.02 0.02) = 0.000% HA VAL 39 - HA TYR 107 34.44 +/-12.55 0.332% * 0.0073% (0.07 1.0 0.02 0.02) = 0.000% HB THR 41 - HA TYR 107 33.58 +/-12.57 0.231% * 0.0091% (0.08 1.0 0.02 0.02) = 0.000% HA1 GLY 64 - HA TYR 107 35.88 +/-11.73 0.065% * 0.0278% (0.25 1.0 0.02 0.02) = 0.000% HD2 PRO 17 - HA TYR 107 35.16 +/-10.07 0.058% * 0.0291% (0.26 1.0 0.02 0.02) = 0.000% QB SER 113 - HA SER 103 28.46 +/- 2.22 0.033% * 0.0464% (0.42 1.0 0.02 0.02) = 0.000% HA VAL 39 - HA SER 103 27.99 +/- 8.90 0.084% * 0.0179% (0.16 1.0 0.02 0.02) = 0.000% HA LEU 31 - HA SER 103 28.78 +/- 8.23 0.054% * 0.0221% (0.20 1.0 0.02 0.02) = 0.000% HA LEU 31 - HA SER 113 48.68 +/-16.42 0.034% * 0.0280% (0.25 1.0 0.02 0.02) = 0.000% HB THR 41 - HA SER 113 47.82 +/-15.49 0.032% * 0.0280% (0.25 1.0 0.02 0.02) = 0.000% HA VAL 39 - HA SER 113 48.42 +/-15.84 0.036% * 0.0226% (0.20 1.0 0.02 0.02) = 0.000% QB SER 95 - HA TYR 107 26.34 +/- 4.47 0.052% * 0.0091% (0.08 1.0 0.02 0.02) = 0.000% HA LEU 31 - HA TYR 107 34.85 +/-11.87 0.044% * 0.0091% (0.08 1.0 0.02 0.02) = 0.000% QB SER 95 - HA SER 113 40.09 +/- 7.20 0.014% * 0.0280% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 180 (3.83, 4.42, 58.69 ppm): 15 chemical-shift based assignments, quality = 0.615, support = 1.49, residual support = 3.72: O QB SER 103 - HA SER 103 2.40 +/- 0.14 51.920% * 48.9450% (0.41 10.0 1.95 4.96) = 51.765% kept O QB SER 113 - HA SER 113 2.48 +/- 0.12 46.991% * 50.3907% (0.83 10.0 1.00 2.39) = 48.234% kept QB SER 103 - HA TYR 107 12.19 +/- 0.92 0.414% * 0.0204% (0.17 1.0 0.02 0.02) = 0.000% HA1 GLY 64 - HA SER 103 29.86 +/- 8.58 0.075% * 0.0649% (0.53 1.0 0.02 0.02) = 0.000% QB SER 113 - HA TYR 107 17.58 +/- 0.74 0.133% * 0.0315% (0.26 1.0 0.02 0.02) = 0.000% HA LEU 31 - HA SER 103 28.78 +/- 8.23 0.054% * 0.0649% (0.53 1.0 0.02 0.02) = 0.000% HA LEU 31 - HA SER 113 48.68 +/-16.42 0.035% * 0.0842% (0.69 1.0 0.02 0.02) = 0.000% HA1 GLY 64 - HA SER 113 49.59 +/-16.34 0.034% * 0.0842% (0.69 1.0 0.02 0.02) = 0.000% HD2 PRO 17 - HA SER 103 28.88 +/- 6.98 0.062% * 0.0440% (0.36 1.0 0.02 0.02) = 0.000% HD2 PRO 17 - HA SER 113 48.37 +/-14.89 0.047% * 0.0571% (0.47 1.0 0.02 0.02) = 0.000% QB SER 113 - HA SER 103 28.46 +/- 2.22 0.033% * 0.0776% (0.64 1.0 0.02 0.02) = 0.000% QB SER 103 - HA SER 113 28.92 +/- 2.33 0.031% * 0.0652% (0.54 1.0 0.02 0.02) = 0.000% HA1 GLY 64 - HA TYR 107 35.88 +/-11.73 0.066% * 0.0263% (0.22 1.0 0.02 0.02) = 0.000% HA LEU 31 - HA TYR 107 34.85 +/-11.87 0.045% * 0.0263% (0.22 1.0 0.02 0.02) = 0.000% HD2 PRO 17 - HA TYR 107 35.16 +/-10.07 0.059% * 0.0178% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 181 (4.08, 4.08, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HB2 SER 45 - HB2 SER 45 Peak unassigned. Peak 182 (3.88, 3.88, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HB3 SER 45 - HB3 SER 45 Peak unassigned. Peak 183 (4.08, 3.88, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 184 (3.88, 4.08, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 185 (4.29, 4.29, 23.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HB2 SER 27 - HB2 SER 27 Peak unassigned. Peak 186 (3.91, 3.91, 23.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HB3 SER 27 - HB3 SER 27 Peak unassigned. Peak 187 (4.36, 4.36, 24.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HB2 SER 67 - HB2 SER 67 Peak unassigned. Peak 188 (3.88, 3.88, 24.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HB3 SER 67 - HB3 SER 67 Peak unassigned. Peak 189 (3.86, 3.86, 63.87 ppm): 1 diagonal assignment: * QB SER 95 - QB SER 95 (0.26) kept Peak 190 (3.83, 3.83, 63.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QB SER 113 - QB SER 113 Peak unassigned. Peak 191 (4.04, 4.04, 51.25 ppm): 1 diagonal assignment: * HD2 PRO 23 - HD2 PRO 23 (0.49) kept Peak 192 (3.92, 3.92, 51.25 ppm): 1 diagonal assignment: * HD3 PRO 23 - HD3 PRO 23 (0.49) kept Peak 193 (3.92, 4.04, 51.25 ppm): 7 chemical-shift based assignments, quality = 0.486, support = 6.31, residual support = 80.4: O T HD3 PRO 23 - HD2 PRO 23 1.75 +/- 0.00 96.633% * 99.6667% (0.49 10.0 10.00 6.31 80.44) = 99.998% kept HB3 SER 27 - HD2 PRO 23 7.37 +/- 1.47 2.155% * 0.0686% (0.33 1.0 1.00 0.02 0.11) = 0.002% HA2 GLY 76 - HD2 PRO 23 12.95 +/- 1.00 0.260% * 0.0990% (0.48 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HD2 PRO 23 11.74 +/- 1.23 0.357% * 0.0308% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA VAL 38 - HD2 PRO 23 12.18 +/- 2.76 0.446% * 0.0175% (0.09 1.0 1.00 0.02 0.02) = 0.000% QA GLY 86 - HD2 PRO 23 20.83 +/- 2.67 0.075% * 0.0896% (0.44 1.0 1.00 0.02 0.02) = 0.000% QA GLY 87 - HD2 PRO 23 20.27 +/- 2.46 0.075% * 0.0278% (0.14 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 194 (4.04, 3.92, 51.25 ppm): 4 chemical-shift based assignments, quality = 0.487, support = 6.31, residual support = 80.4: O T HD2 PRO 23 - HD3 PRO 23 1.75 +/- 0.00 99.778% * 99.8665% (0.49 10.0 10.00 6.31 80.44) = 100.000% kept HA1 GLY 40 - HD3 PRO 23 15.75 +/- 1.18 0.146% * 0.0686% (0.33 1.0 1.00 0.02 0.02) = 0.000% HB THR 106 - HD3 PRO 23 33.77 +/-11.71 0.043% * 0.0341% (0.17 1.0 1.00 0.02 0.02) = 0.000% HA VAL 114 - HD3 PRO 23 51.45 +/-17.51 0.033% * 0.0308% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 195 (2.33, 4.04, 51.25 ppm): 2 chemical-shift based assignments, quality = 0.337, support = 0.02, residual support = 0.02: HG2 GLU- 60 - HD2 PRO 23 15.19 +/- 1.36 63.943% * 79.4311% (0.37 0.02 0.02) = 87.258% kept HG2 GLN 56 - HD2 PRO 23 18.82 +/- 2.10 36.057% * 20.5689% (0.10 0.02 0.02) = 12.742% kept Distance limit 4.44 A violated in 20 structures by 10.02 A, eliminated. Peak unassigned. Peak 196 (2.21, 4.04, 51.25 ppm): 13 chemical-shift based assignments, quality = 0.465, support = 5.74, residual support = 79.4: O T HG2 PRO 23 - HD2 PRO 23 2.33 +/- 0.12 75.435% * 88.0356% (0.47 10.0 10.00 5.82 80.44) = 98.491% kept T HB2 MET 26 - HD2 PRO 23 5.14 +/- 0.48 9.076% * 10.1431% (0.15 1.0 10.00 0.72 15.59) = 1.365% kept HG LEU 68 - HD2 PRO 23 6.13 +/- 1.40 6.461% * 1.4549% (0.15 1.0 1.00 1.03 0.76) = 0.139% kept HB2 LEU 68 - HD2 PRO 23 7.37 +/- 1.04 2.828% * 0.0203% (0.11 1.0 1.00 0.02 0.76) = 0.001% HG3 GLU- 36 - HD2 PRO 23 11.55 +/- 1.04 0.663% * 0.0818% (0.44 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 3 - HD2 PRO 23 9.36 +/- 1.66 1.568% * 0.0342% (0.18 1.0 1.00 0.02 1.25) = 0.001% HG2 GLU- 3 - HD2 PRO 23 9.41 +/- 1.42 1.421% * 0.0342% (0.18 1.0 1.00 0.02 1.25) = 0.001% HG2 GLN 49 - HD2 PRO 23 14.17 +/- 2.18 0.466% * 0.0730% (0.39 1.0 1.00 0.02 0.02) = 0.001% HG2 MET 46 - HD2 PRO 23 14.12 +/- 2.46 0.645% * 0.0227% (0.12 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 94 - HD2 PRO 23 23.08 +/- 7.06 0.313% * 0.0375% (0.20 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 19 - HD2 PRO 23 13.47 +/- 1.02 0.420% * 0.0203% (0.11 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 101 - HD2 PRO 23 25.17 +/- 8.13 0.535% * 0.0141% (0.08 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 89 - HD2 PRO 23 18.45 +/- 2.01 0.170% * 0.0282% (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 197 (1.94, 4.04, 51.25 ppm): 7 chemical-shift based assignments, quality = 0.166, support = 6.52, residual support = 80.4: O T HG3 PRO 23 - HD2 PRO 23 2.88 +/- 0.13 85.427% * 99.0901% (0.17 10.0 10.00 6.52 80.44) = 99.979% kept HB2 LEU 71 - HD2 PRO 23 9.99 +/- 1.64 2.939% * 0.2803% (0.47 1.0 1.00 0.02 0.02) = 0.010% HB2 LYS+ 33 - HD2 PRO 23 7.47 +/- 1.85 8.027% * 0.0509% (0.09 1.0 1.00 0.02 0.02) = 0.005% HB3 GLU- 19 - HD2 PRO 23 13.35 +/- 1.34 1.190% * 0.2109% (0.35 1.0 1.00 0.02 0.02) = 0.003% HB2 MET 46 - HD2 PRO 23 14.83 +/- 2.18 0.869% * 0.1879% (0.31 1.0 1.00 0.02 0.02) = 0.002% HB3 GLU- 36 - HD2 PRO 23 12.35 +/- 0.98 1.145% * 0.0991% (0.17 1.0 1.00 0.02 0.02) = 0.001% HB3 GLN 56 - HD2 PRO 23 17.56 +/- 1.47 0.403% * 0.0808% (0.14 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 198 (3.59, 3.59, 50.93 ppm): 1 diagonal assignment: * HD3 PRO 17 - HD3 PRO 17 (0.69) kept Peak 199 (3.85, 3.85, 50.93 ppm): 1 diagonal assignment: * HD2 PRO 17 - HD2 PRO 17 (0.98) kept Peak 200 (1.99, 3.59, 50.93 ppm): 11 chemical-shift based assignments, quality = 0.713, support = 6.06, residual support = 88.1: O T HG2 PRO 17 - HD3 PRO 17 2.64 +/- 0.30 88.194% * 99.1677% (0.71 10.0 10.00 6.06 88.10) = 99.991% kept HB ILE 9 - HD3 PRO 17 9.02 +/- 3.15 5.250% * 0.0740% (0.53 1.0 1.00 0.02 0.35) = 0.004% HB2 GLU- 19 - HD3 PRO 17 10.58 +/- 1.03 1.418% * 0.1025% (0.74 1.0 1.00 0.02 0.02) = 0.002% HG3 GLU- 60 - HD3 PRO 17 19.96 +/- 4.09 2.235% * 0.0285% (0.20 1.0 1.00 0.02 0.02) = 0.001% T HG3 PRO 23 - HD3 PRO 17 20.57 +/- 1.72 0.223% * 0.2545% (0.18 1.0 10.00 0.02 0.02) = 0.001% HB2 LYS+ 33 - HD3 PRO 17 20.53 +/- 2.93 0.657% * 0.0470% (0.34 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - HD3 PRO 17 24.85 +/- 7.15 0.336% * 0.0874% (0.63 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 26 - HD3 PRO 17 23.53 +/- 3.18 0.239% * 0.1103% (0.79 1.0 1.00 0.02 0.02) = 0.000% HG3 MET 46 - HD3 PRO 17 16.10 +/- 1.52 0.492% * 0.0470% (0.34 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 34 - HD3 PRO 17 18.03 +/- 2.17 0.409% * 0.0556% (0.40 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 36 - HD3 PRO 17 19.34 +/- 3.07 0.548% * 0.0255% (0.18 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 201 (1.82, 3.59, 50.93 ppm): 7 chemical-shift based assignments, quality = 0.651, support = 0.02, residual support = 0.02: T HB2 LEU 35 - HD3 PRO 17 17.17 +/- 3.85 8.262% * 50.9686% (0.81 10.00 0.02 0.02) = 42.776% kept T HG2 LYS+ 32 - HD3 PRO 17 20.43 +/- 4.31 11.698% * 33.6379% (0.53 10.00 0.02 0.02) = 39.972% kept HG LEU 35 - HD3 PRO 17 16.46 +/- 4.12 9.785% * 5.0969% (0.81 1.00 0.02 0.02) = 5.066% kept QG2 THR 10 - HD3 PRO 17 8.72 +/- 1.39 45.397% * 0.9524% (0.15 1.00 0.02 0.02) = 4.392% kept HB3 MET 46 - HD3 PRO 17 16.33 +/- 1.87 7.129% * 5.1538% (0.81 1.00 0.02 0.02) = 3.732% kept HB2 LEU 50 - HD3 PRO 17 15.30 +/- 2.54 11.075% * 2.7357% (0.43 1.00 0.02 0.02) = 3.078% kept HB3 LYS+ 58 - HD3 PRO 17 18.56 +/- 3.06 6.655% * 1.4547% (0.23 1.00 0.02 0.02) = 0.983% kept Distance limit 3.67 A violated in 19 structures by 4.49 A, eliminated. Peak unassigned. Peak 202 (3.60, 3.85, 50.93 ppm): 4 chemical-shift based assignments, quality = 0.982, support = 8.0, residual support = 88.1: O T HD3 PRO 17 - HD2 PRO 17 1.75 +/- 0.00 99.561% * 99.1260% (0.98 10.0 10.00 8.00 88.10) = 99.998% kept T HA LYS+ 32 - HD2 PRO 17 18.25 +/- 3.86 0.311% * 0.7592% (0.75 1.0 10.00 0.02 0.02) = 0.002% HA ALA 24 - HD2 PRO 17 19.84 +/- 1.83 0.077% * 0.0974% (0.96 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 25 - HD2 PRO 17 22.98 +/- 2.48 0.051% * 0.0174% (0.17 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 203 (3.85, 3.59, 50.93 ppm): 10 chemical-shift based assignments, quality = 0.815, support = 8.0, residual support = 88.1: O T HD2 PRO 17 - HD3 PRO 17 1.75 +/- 0.00 98.448% * 99.5826% (0.81 10.0 10.00 8.00 88.10) = 99.999% kept HA1 GLY 64 - HD3 PRO 17 24.75 +/- 4.75 0.367% * 0.0839% (0.69 1.0 1.00 0.02 0.02) = 0.000% QB SER 95 - HD3 PRO 17 19.27 +/- 5.80 0.491% * 0.0450% (0.37 1.0 1.00 0.02 0.02) = 0.000% QB SER 103 - HD3 PRO 17 25.36 +/- 6.00 0.071% * 0.0970% (0.79 1.0 1.00 0.02 0.02) = 0.000% HA VAL 39 - HD3 PRO 17 17.66 +/- 5.92 0.178% * 0.0377% (0.31 1.0 1.00 0.02 0.02) = 0.000% QB SER 113 - HD3 PRO 17 42.47 +/-13.29 0.097% * 0.0489% (0.40 1.0 1.00 0.02 0.02) = 0.000% HB THR 41 - HD3 PRO 17 19.42 +/- 3.55 0.094% * 0.0450% (0.37 1.0 1.00 0.02 0.02) = 0.000% HA LEU 31 - HD3 PRO 17 18.59 +/- 2.45 0.117% * 0.0199% (0.16 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - HD3 PRO 17 36.31 +/-11.68 0.080% * 0.0224% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 67 - HD3 PRO 17 23.48 +/- 3.06 0.056% * 0.0176% (0.14 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 204 (1.99, 3.85, 50.93 ppm): 11 chemical-shift based assignments, quality = 0.853, support = 6.06, residual support = 88.1: O T HG2 PRO 17 - HD2 PRO 17 2.57 +/- 0.30 91.003% * 99.3954% (0.85 10.0 10.00 6.06 88.10) = 99.994% kept HB ILE 9 - HD2 PRO 17 9.12 +/- 3.02 3.508% * 0.0741% (0.64 1.0 1.00 0.02 0.35) = 0.003% HB2 GLU- 19 - HD2 PRO 17 10.50 +/- 0.65 1.471% * 0.1028% (0.88 1.0 1.00 0.02 0.02) = 0.002% HG3 GLU- 60 - HD2 PRO 17 19.98 +/- 4.30 1.940% * 0.0286% (0.25 1.0 1.00 0.02 0.02) = 0.001% HB3 MET 26 - HD2 PRO 17 23.59 +/- 3.30 0.195% * 0.1106% (0.95 1.0 1.00 0.02 0.02) = 0.000% HG3 MET 46 - HD2 PRO 17 16.13 +/- 1.40 0.443% * 0.0471% (0.40 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 34 - HD2 PRO 17 18.07 +/- 2.26 0.360% * 0.0558% (0.48 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - HD2 PRO 17 25.07 +/- 6.96 0.224% * 0.0876% (0.75 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 33 - HD2 PRO 17 20.57 +/- 2.85 0.308% * 0.0471% (0.40 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 36 - HD2 PRO 17 19.33 +/- 2.98 0.334% * 0.0255% (0.22 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 23 - HD2 PRO 17 20.64 +/- 1.70 0.214% * 0.0255% (0.22 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 205 (1.82, 3.85, 50.93 ppm): 7 chemical-shift based assignments, quality = 0.663, support = 0.02, residual support = 0.02: T HG2 LYS+ 32 - HD2 PRO 17 20.45 +/- 4.23 11.632% * 62.1448% (0.64 10.00 0.02 0.02) = 64.861% kept HG LEU 35 - HD2 PRO 17 16.44 +/- 4.20 9.911% * 9.4163% (0.96 1.00 0.02 0.02) = 8.374% kept QG2 THR 10 - HD2 PRO 17 8.75 +/- 1.40 45.922% * 1.7596% (0.18 1.00 0.02 0.02) = 7.250% kept HB2 LEU 35 - HD2 PRO 17 17.19 +/- 3.87 8.193% * 9.4163% (0.96 1.00 0.02 0.02) = 6.922% kept HB3 MET 46 - HD2 PRO 17 16.31 +/- 1.73 7.273% * 9.5215% (0.98 1.00 0.02 0.02) = 6.213% kept HB2 LEU 50 - HD2 PRO 17 15.38 +/- 2.62 10.655% * 5.0542% (0.52 1.00 0.02 0.02) = 4.832% kept HB3 LYS+ 58 - HD2 PRO 17 18.66 +/- 3.03 6.414% * 2.6874% (0.28 1.00 0.02 0.02) = 1.547% kept Distance limit 3.68 A violated in 19 structures by 4.54 A, eliminated. Peak unassigned. Peak 208 (4.63, 4.63, 62.58 ppm): 1 diagonal assignment: * HA PRO 17 - HA PRO 17 (0.85) kept Peak 209 (4.53, 4.53, 62.90 ppm): 1 diagonal assignment: * HA PRO 23 - HA PRO 23 (0.65) kept Peak 211 (1.85, 1.85, 27.31 ppm): 1 diagonal assignment: * HG3 PRO 17 - HG3 PRO 17 (1.00) kept Peak 212 (1.98, 1.98, 27.31 ppm): 1 diagonal assignment: * HG2 PRO 17 - HG2 PRO 17 (1.00) kept Peak 213 (1.99, 1.85, 27.31 ppm): 11 chemical-shift based assignments, quality = 0.991, support = 4.31, residual support = 88.1: O T HG2 PRO 17 - HG3 PRO 17 1.75 +/- 0.00 96.448% * 99.1725% (0.99 10.0 10.00 4.31 88.10) = 99.998% kept HB ILE 9 - HG3 PRO 17 8.98 +/- 3.32 1.822% * 0.0411% (0.41 1.0 1.00 0.02 0.35) = 0.001% HB2 GLU- 19 - HG3 PRO 17 10.07 +/- 0.75 0.541% * 0.0687% (0.69 1.0 1.00 0.02 0.02) = 0.000% T HG3 PRO 23 - HG3 PRO 17 19.41 +/- 2.02 0.084% * 0.4114% (0.41 1.0 10.00 0.02 0.02) = 0.000% HB2 LYS+ 33 - HG3 PRO 17 19.94 +/- 3.34 0.278% * 0.0647% (0.65 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 36 - HG3 PRO 17 19.31 +/- 3.46 0.173% * 0.0411% (0.41 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 26 - HG3 PRO 17 22.27 +/- 3.42 0.087% * 0.0801% (0.80 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - HG3 PRO 17 24.86 +/- 7.51 0.123% * 0.0526% (0.53 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 34 - HG3 PRO 17 17.33 +/- 2.62 0.164% * 0.0278% (0.28 1.0 1.00 0.02 0.02) = 0.000% HG3 MET 46 - HG3 PRO 17 16.46 +/- 1.78 0.135% * 0.0223% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB2 MET 46 - HG3 PRO 17 16.88 +/- 2.13 0.143% * 0.0175% (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 214 (3.59, 1.85, 27.31 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 5.72, residual support = 88.1: O HD3 PRO 17 - HG3 PRO 17 2.56 +/- 0.28 98.429% * 99.3719% (0.87 10.0 1.00 5.72 88.10) = 99.994% kept T HA LYS+ 32 - HG3 PRO 17 17.52 +/- 4.22 1.049% * 0.4710% (0.41 1.0 10.00 0.02 0.02) = 0.005% HA ALA 24 - HG3 PRO 17 18.26 +/- 1.92 0.322% * 0.1058% (0.92 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 25 - HG3 PRO 17 21.33 +/- 2.61 0.200% * 0.0514% (0.45 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 215 (3.85, 1.85, 27.31 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 5.72, residual support = 88.1: O HD2 PRO 17 - HG3 PRO 17 2.61 +/- 0.28 91.162% * 99.2458% (0.99 10.0 1.00 5.72 88.10) = 99.993% kept HA1 GLY 64 - HG3 PRO 17 23.70 +/- 5.02 3.107% * 0.0836% (0.84 1.0 1.00 0.02 0.02) = 0.003% T HA VAL 39 - HG3 PRO 17 18.02 +/- 5.67 0.453% * 0.3758% (0.38 1.0 10.00 0.02 0.02) = 0.002% QB SER 95 - HG3 PRO 17 19.46 +/- 6.12 3.389% * 0.0449% (0.45 1.0 1.00 0.02 0.02) = 0.002% QB SER 103 - HG3 PRO 17 25.37 +/- 6.53 0.338% * 0.0966% (0.96 1.0 1.00 0.02 0.02) = 0.000% HB THR 41 - HG3 PRO 17 19.85 +/- 3.55 0.277% * 0.0449% (0.45 1.0 1.00 0.02 0.02) = 0.000% HA LEU 31 - HG3 PRO 17 17.65 +/- 2.79 0.625% * 0.0198% (0.20 1.0 1.00 0.02 0.02) = 0.000% QB SER 113 - HG3 PRO 17 42.83 +/-13.21 0.253% * 0.0487% (0.49 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 67 - HG3 PRO 17 22.04 +/- 3.22 0.270% * 0.0175% (0.18 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - HG3 PRO 17 36.63 +/-11.54 0.126% * 0.0223% (0.22 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 216 (1.85, 1.98, 27.31 ppm): 13 chemical-shift based assignments, quality = 0.991, support = 4.31, residual support = 88.1: O T HG3 PRO 17 - HG2 PRO 17 1.75 +/- 0.00 89.481% * 99.4262% (0.99 10.0 10.00 4.31 88.10) = 99.994% kept QB LYS+ 32 - HG2 PRO 17 16.96 +/- 4.15 1.961% * 0.1001% (1.00 1.0 1.00 0.02 0.02) = 0.002% HG2 LYS+ 32 - HG2 PRO 17 19.66 +/- 4.58 3.558% * 0.0528% (0.53 1.0 1.00 0.02 0.02) = 0.002% QB GLU- 98 - HG2 PRO 17 20.96 +/- 7.93 2.091% * 0.0199% (0.20 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 60 - HG2 PRO 17 16.56 +/- 3.72 0.574% * 0.0488% (0.49 1.0 1.00 0.02 0.02) = 0.000% HB VAL 82 - HG2 PRO 17 14.06 +/- 2.34 0.231% * 0.1001% (1.00 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 50 - HG2 PRO 17 14.44 +/- 2.70 0.255% * 0.0649% (0.65 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HG2 PRO 17 8.65 +/- 1.53 1.127% * 0.0138% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 58 - HG2 PRO 17 18.44 +/- 3.27 0.123% * 0.0767% (0.76 1.0 1.00 0.02 0.02) = 0.000% HG LEU 35 - HG2 PRO 17 15.91 +/- 4.40 0.232% * 0.0176% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 35 - HG2 PRO 17 16.66 +/- 4.16 0.166% * 0.0176% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 69 - HG2 PRO 17 21.76 +/- 2.82 0.060% * 0.0450% (0.45 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG2 PRO 17 17.72 +/- 3.16 0.142% * 0.0167% (0.17 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.56 A violated in 0 structures by 0.00 A, kept. Peak 217 (3.85, 1.98, 27.31 ppm): 11 chemical-shift based assignments, quality = 0.923, support = 6.06, residual support = 88.1: O T HD2 PRO 17 - HG2 PRO 17 2.57 +/- 0.30 89.519% * 99.4988% (0.92 10.0 10.00 6.06 88.10) = 99.993% kept QB SER 95 - HG2 PRO 17 19.75 +/- 6.50 4.262% * 0.0654% (0.61 1.0 1.00 0.02 0.02) = 0.003% HA1 GLY 64 - HG2 PRO 17 23.89 +/- 5.19 3.298% * 0.0740% (0.69 1.0 1.00 0.02 0.02) = 0.003% HA VAL 39 - HG2 PRO 17 17.82 +/- 5.87 0.597% * 0.0567% (0.53 1.0 1.00 0.02 0.02) = 0.000% QB SER 113 - HG2 PRO 17 43.12 +/-13.65 0.677% * 0.0368% (0.34 1.0 1.00 0.02 0.02) = 0.000% HB THR 41 - HG2 PRO 17 19.78 +/- 3.40 0.295% * 0.0654% (0.61 1.0 1.00 0.02 0.02) = 0.000% QB SER 103 - HG2 PRO 17 25.77 +/- 6.69 0.206% * 0.0935% (0.87 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - HG2 PRO 17 36.99 +/-11.96 0.284% * 0.0368% (0.34 1.0 1.00 0.02 0.02) = 0.000% HA LEU 68 - HG2 PRO 17 17.78 +/- 2.98 0.441% * 0.0213% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 67 - HG2 PRO 17 22.09 +/- 3.38 0.215% * 0.0300% (0.28 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 45 - HG2 PRO 17 21.07 +/- 2.35 0.204% * 0.0213% (0.20 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 218 (1.99, 1.99, 27.95 ppm): 1 diagonal assignment: * HG3 PRO 23 - HG3 PRO 23 (0.14) kept Peak 219 (2.21, 2.21, 27.95 ppm): 1 diagonal assignment: * HG2 PRO 23 - HG2 PRO 23 (0.96) kept Peak 220 (2.22, 1.99, 27.95 ppm): 10 chemical-shift based assignments, quality = 0.343, support = 5.22, residual support = 76.6: O T HG2 PRO 23 - HG3 PRO 23 1.75 +/- 0.00 70.299% * 78.4419% (0.36 10.0 10.00 5.32 80.44) = 94.270% kept T HB2 MET 26 - HG3 PRO 23 3.24 +/- 0.86 21.275% * 13.7682% (0.06 1.0 10.00 3.86 15.59) = 5.007% kept T HG LEU 68 - HG3 PRO 23 4.96 +/- 1.33 6.255% * 6.7250% (0.06 1.0 10.00 0.98 0.76) = 0.719% kept T HG3 GLU- 36 - HG3 PRO 23 12.52 +/- 1.11 0.207% * 0.5709% (0.26 1.0 10.00 0.02 0.02) = 0.002% T HG2 MET 46 - HG3 PRO 23 15.41 +/- 2.29 0.161% * 0.3232% (0.15 1.0 10.00 0.02 0.02) = 0.001% HG3 GLU- 3 - HG3 PRO 23 8.96 +/- 1.74 0.800% * 0.0175% (0.08 1.0 1.00 0.02 1.25) = 0.000% HG2 GLN 49 - HG3 PRO 23 14.27 +/- 2.18 0.172% * 0.0744% (0.34 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 3 - HG3 PRO 23 9.00 +/- 1.35 0.698% * 0.0175% (0.08 1.0 1.00 0.02 1.25) = 0.000% QG GLU- 94 - HG3 PRO 23 23.69 +/- 6.79 0.075% * 0.0477% (0.22 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 89 - HG3 PRO 23 19.60 +/- 2.22 0.057% * 0.0138% (0.06 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 221 (1.97, 2.21, 27.95 ppm): 7 chemical-shift based assignments, quality = 0.948, support = 5.28, residual support = 79.5: O T HG3 PRO 23 - HG2 PRO 23 1.75 +/- 0.00 88.976% * 85.7943% (0.96 10.0 10.00 5.32 80.44) = 98.613% kept T HB3 MET 26 - HG2 PRO 23 4.66 +/- 0.91 8.076% * 13.2581% (0.15 1.0 10.00 2.00 15.59) = 1.383% kept HB2 LYS+ 33 - HG2 PRO 23 7.59 +/- 2.02 1.779% * 0.0813% (0.91 1.0 1.00 0.02 0.02) = 0.002% T HB2 MET 46 - HG2 PRO 23 16.01 +/- 2.24 0.159% * 0.7182% (0.80 1.0 10.00 0.02 0.02) = 0.001% HB3 GLU- 36 - HG2 PRO 23 13.07 +/- 1.14 0.233% * 0.0858% (0.96 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG2 PRO 23 9.79 +/- 1.76 0.708% * 0.0170% (0.19 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 17 - HG2 PRO 23 19.79 +/- 1.75 0.069% * 0.0452% (0.51 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 222 (2.33, 2.21, 27.95 ppm): 2 chemical-shift based assignments, quality = 0.554, support = 0.02, residual support = 0.02: HG2 GLU- 60 - HG2 PRO 23 15.53 +/- 1.67 64.452% * 69.9400% (0.62 0.02 0.02) = 80.837% kept HG2 GLN 56 - HG2 PRO 23 19.45 +/- 2.64 35.548% * 30.0600% (0.27 0.02 0.02) = 19.163% kept Distance limit 3.43 A violated in 20 structures by 11.39 A, eliminated. Peak unassigned. Peak 223 (2.34, 1.99, 27.95 ppm): 2 chemical-shift based assignments, quality = 0.278, support = 0.02, residual support = 0.02: HG2 GLU- 60 - HG3 PRO 23 14.51 +/- 1.47 63.171% * 84.4078% (0.30 0.02 0.02) = 90.277% kept HG2 GLN 56 - HG3 PRO 23 17.93 +/- 2.77 36.829% * 15.5922% (0.06 0.02 0.02) = 9.723% kept Distance limit 3.40 A violated in 20 structures by 10.38 A, eliminated. Peak unassigned. Peak 224 (3.92, 1.99, 27.95 ppm): 7 chemical-shift based assignments, quality = 0.353, support = 6.05, residual support = 80.3: O T HD3 PRO 23 - HG3 PRO 23 2.33 +/- 0.13 85.862% * 97.8463% (0.35 10.0 10.00 6.06 80.44) = 99.773% kept HB3 SER 27 - HG3 PRO 23 5.50 +/- 1.22 12.187% * 1.5408% (0.22 1.0 1.00 0.51 0.11) = 0.223% kept T HA GLU- 36 - HG3 PRO 23 12.71 +/- 1.32 0.756% * 0.3746% (0.14 1.0 10.00 0.02 0.02) = 0.003% HA2 GLY 76 - HG3 PRO 23 13.92 +/- 1.09 0.428% * 0.0963% (0.35 1.0 1.00 0.02 0.02) = 0.000% QA GLY 86 - HG3 PRO 23 21.94 +/- 2.42 0.135% * 0.0944% (0.34 1.0 1.00 0.02 0.02) = 0.000% HA VAL 38 - HG3 PRO 23 13.76 +/- 1.79 0.503% * 0.0135% (0.05 1.0 1.00 0.02 0.02) = 0.000% QA GLY 87 - HG3 PRO 23 21.25 +/- 2.23 0.129% * 0.0341% (0.12 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 225 (4.04, 1.99, 27.95 ppm): 4 chemical-shift based assignments, quality = 0.36, support = 6.52, residual support = 80.4: O T HD2 PRO 23 - HG3 PRO 23 2.88 +/- 0.13 99.099% * 99.8702% (0.36 10.0 10.00 6.52 80.44) = 100.000% kept HA1 GLY 40 - HG3 PRO 23 16.79 +/- 1.49 0.529% * 0.0648% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB THR 106 - HG3 PRO 23 34.06 +/-12.14 0.217% * 0.0309% (0.11 1.0 1.00 0.02 0.02) = 0.000% HA VAL 114 - HG3 PRO 23 51.73 +/-17.69 0.155% * 0.0341% (0.12 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 226 (3.92, 2.21, 27.95 ppm): 8 chemical-shift based assignments, quality = 0.96, support = 5.34, residual support = 80.0: O T HD3 PRO 23 - HG2 PRO 23 2.84 +/- 0.12 72.664% * 98.0454% (0.96 10.0 10.00 5.37 80.44) = 99.483% kept HB3 SER 27 - HG2 PRO 23 5.64 +/- 1.83 21.891% * 1.6855% (0.70 1.0 1.00 0.47 0.11) = 0.515% kept HA2 GLY 76 - HG2 PRO 23 14.66 +/- 1.03 0.551% * 0.0978% (0.96 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 33 - HG2 PRO 23 9.29 +/- 1.65 2.625% * 0.0151% (0.15 1.0 1.00 0.02 0.02) = 0.001% HA GLU- 36 - HG2 PRO 23 12.63 +/- 1.29 0.922% * 0.0273% (0.27 1.0 1.00 0.02 0.02) = 0.000% HA VAL 38 - HG2 PRO 23 13.45 +/- 2.22 0.941% * 0.0194% (0.19 1.0 1.00 0.02 0.02) = 0.000% QA GLY 86 - HG2 PRO 23 21.96 +/- 2.72 0.201% * 0.0850% (0.83 1.0 1.00 0.02 0.02) = 0.000% QA GLY 87 - HG2 PRO 23 21.41 +/- 2.52 0.205% * 0.0244% (0.24 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 227 (4.04, 2.21, 27.95 ppm): 4 chemical-shift based assignments, quality = 0.959, support = 5.82, residual support = 80.4: O T HD2 PRO 23 - HG2 PRO 23 2.33 +/- 0.12 99.432% * 99.8702% (0.96 10.0 10.00 5.82 80.44) = 100.000% kept HA1 GLY 40 - HG2 PRO 23 16.32 +/- 1.54 0.351% * 0.0648% (0.62 1.0 1.00 0.02 0.02) = 0.000% HA VAL 114 - HG2 PRO 23 51.78 +/-18.05 0.104% * 0.0341% (0.33 1.0 1.00 0.02 0.02) = 0.000% HB THR 106 - HG2 PRO 23 34.25 +/-12.43 0.113% * 0.0309% (0.30 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 228 (5.01, 5.01, 55.13 ppm): 1 diagonal assignment: * HA PHE 16 - HA PHE 16 (0.80) kept Peak 229 (3.14, 5.01, 55.13 ppm): 2 chemical-shift based assignments, quality = 0.781, support = 6.05, residual support = 138.4: O T HB2 PHE 16 - HA PHE 16 2.51 +/- 0.08 99.617% * 99.9617% (0.78 10.0 10.00 6.05 138.40) = 100.000% kept HA VAL 73 - HA PHE 16 17.31 +/- 2.85 0.383% * 0.0383% (0.30 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 230 (2.91, 5.01, 55.13 ppm): 10 chemical-shift based assignments, quality = 0.735, support = 6.38, residual support = 138.4: O T HB3 PHE 16 - HA PHE 16 2.53 +/- 0.09 97.467% * 99.3557% (0.74 10.0 10.00 6.38 138.40) = 99.998% kept HB2 ASP- 63 - HA PHE 16 23.75 +/- 3.93 0.362% * 0.1055% (0.78 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 54 - HA PHE 16 17.32 +/- 3.38 0.436% * 0.0782% (0.58 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 30 - HA PHE 16 22.85 +/- 2.67 0.251% * 0.1055% (0.78 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 33 - HA PHE 16 21.80 +/- 3.32 0.354% * 0.0739% (0.55 1.0 1.00 0.02 0.02) = 0.000% HD3 ARG+ 74 - HA PHE 16 20.25 +/- 2.27 0.229% * 0.1039% (0.77 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 70 - HA PHE 16 25.45 +/- 3.05 0.132% * 0.1055% (0.78 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 58 - HA PHE 16 19.86 +/- 3.49 0.286% * 0.0240% (0.18 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 33 - HA PHE 16 22.32 +/- 2.79 0.251% * 0.0240% (0.18 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 33 - HA PHE 16 22.44 +/- 2.91 0.232% * 0.0240% (0.18 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 231 (5.14, 5.14, 56.10 ppm): 1 diagonal assignment: * HA PHE 51 - HA PHE 51 (0.95) kept Peak 233 (2.95, 5.14, 56.10 ppm): 12 chemical-shift based assignments, quality = 0.952, support = 5.12, residual support = 122.6: O T HB2 PHE 51 - HA PHE 51 3.01 +/- 0.18 70.157% * 85.6390% (0.95 10.0 10.00 5.20 125.38) = 96.613% kept HE3 LYS+ 58 - HA PHE 51 5.52 +/- 1.00 17.384% * 11.3924% (0.88 1.0 1.00 2.88 44.01) = 3.185% kept HB2 ASP- 55 - HA PHE 51 7.62 +/- 0.54 4.773% * 2.5722% (0.80 1.0 1.00 0.72 11.55) = 0.197% kept HG2 MET 26 - HA PHE 51 13.93 +/- 2.13 1.581% * 0.0791% (0.88 1.0 1.00 0.02 0.02) = 0.002% HE2 LYS+ 33 - HA PHE 51 16.92 +/- 1.52 0.442% * 0.0791% (0.88 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 33 - HA PHE 51 17.69 +/- 1.80 0.414% * 0.0791% (0.88 1.0 1.00 0.02 0.02) = 0.001% HB2 ASP- 63 - HA PHE 51 11.77 +/- 1.81 1.536% * 0.0132% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 70 - HA PHE 51 11.88 +/- 1.94 1.433% * 0.0132% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 107 - HA PHE 51 35.17 +/-11.07 0.179% * 0.0854% (0.95 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 91 - HA PHE 51 18.11 +/- 4.38 0.778% * 0.0150% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 16 - HA PHE 51 17.11 +/- 2.84 0.573% * 0.0191% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 30 - HA PHE 51 14.20 +/- 1.44 0.750% * 0.0132% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 234 (2.71, 5.14, 56.10 ppm): 4 chemical-shift based assignments, quality = 0.955, support = 5.18, residual support = 125.4: O T HB3 PHE 51 - HA PHE 51 2.65 +/- 0.16 97.001% * 99.8662% (0.95 10.0 10.00 5.18 125.38) = 99.999% kept HB2 ASP- 93 - HA PHE 51 20.05 +/- 5.75 0.907% * 0.0800% (0.76 1.0 1.00 0.02 0.02) = 0.001% HB2 TYR 5 - HA PHE 51 10.29 +/- 0.85 1.819% * 0.0198% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA PHE 51 19.93 +/- 1.65 0.273% * 0.0341% (0.33 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 235 (4.53, 4.53, 58.05 ppm): 2 diagonal assignments: * HA PHE 91 - HA PHE 91 (0.87) kept HA TYR 100 - HA TYR 100 (0.18) kept Peak 236 (3.07, 4.53, 58.05 ppm): 10 chemical-shift based assignments, quality = 0.873, support = 4.21, residual support = 54.2: O HB2 PHE 91 - HA PHE 91 2.54 +/- 0.21 93.213% * 99.5581% (0.87 10.0 4.21 54.19) = 99.995% kept HB2 ASN 12 - HA PHE 91 10.51 +/- 2.20 2.571% * 0.0942% (0.83 1.0 0.02 0.02) = 0.003% HD2 ARG+ 47 - HA PHE 91 13.18 +/- 3.10 1.132% * 0.0993% (0.87 1.0 0.02 0.02) = 0.001% HE2 LYS+ 34 - HA PHE 91 20.55 +/- 5.21 0.666% * 0.0832% (0.73 1.0 0.02 0.02) = 0.001% HB2 PHE 91 - HA TYR 100 17.77 +/- 3.40 0.799% * 0.0262% (0.23 1.0 0.02 0.02) = 0.000% HD2 ARG+ 47 - HA TYR 100 20.03 +/- 5.92 0.546% * 0.0261% (0.23 1.0 0.02 0.02) = 0.000% HE2 LYS+ 34 - HA TYR 100 24.21 +/- 8.27 0.474% * 0.0219% (0.19 1.0 0.02 0.02) = 0.000% HB2 ASN 12 - HA TYR 100 21.14 +/- 4.22 0.289% * 0.0248% (0.22 1.0 0.02 0.02) = 0.000% HB2 TYR 107 - HA PHE 91 31.55 +/- 6.45 0.093% * 0.0524% (0.46 1.0 0.02 0.02) = 0.000% HB2 TYR 107 - HA TYR 100 20.67 +/- 2.38 0.218% * 0.0138% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 237 (2.97, 4.53, 58.05 ppm): 16 chemical-shift based assignments, quality = 0.874, support = 4.22, residual support = 54.2: O HB3 PHE 91 - HA PHE 91 2.98 +/- 0.14 90.781% * 99.6133% (0.87 10.0 4.22 54.19) = 99.997% kept HD3 ARG+ 47 - HA PHE 91 13.26 +/- 2.43 1.661% * 0.0340% (0.30 1.0 0.02 0.02) = 0.001% HB2 ASP- 55 - HA PHE 91 19.94 +/- 5.49 0.873% * 0.0447% (0.39 1.0 0.02 0.02) = 0.000% HE3 LYS+ 32 - HA PHE 91 20.97 +/- 3.55 0.351% * 0.0832% (0.73 1.0 0.02 0.02) = 0.000% HB3 PHE 91 - HA TYR 100 17.69 +/- 3.10 0.918% * 0.0262% (0.23 1.0 0.02 0.02) = 0.000% HB2 ASP- 52 - HA PHE 91 22.99 +/- 4.23 0.294% * 0.0524% (0.46 1.0 0.02 0.02) = 0.000% HB2 PHE 51 - HA PHE 91 18.22 +/- 3.83 0.711% * 0.0174% (0.15 1.0 0.02 0.02) = 0.000% HB2 ASP- 52 - HA TYR 100 26.26 +/- 7.94 0.688% * 0.0138% (0.12 1.0 0.02 0.02) = 0.000% HE3 LYS+ 32 - HA TYR 100 23.83 +/- 6.28 0.399% * 0.0219% (0.19 1.0 0.02 0.02) = 0.000% HB2 ASP- 55 - HA TYR 100 24.88 +/- 8.53 0.697% * 0.0118% (0.10 1.0 0.02 0.02) = 0.000% HD3 ARG+ 47 - HA TYR 100 19.93 +/- 5.59 0.717% * 0.0089% (0.08 1.0 0.02 0.02) = 0.000% HG2 MET 26 - HA PHE 91 26.18 +/- 3.50 0.160% * 0.0340% (0.30 1.0 0.02 0.02) = 0.000% HG2 MET 26 - HA TYR 100 27.76 +/- 8.17 0.542% * 0.0089% (0.08 1.0 0.02 0.02) = 0.000% HB2 PHE 51 - HA TYR 100 23.67 +/- 6.94 0.749% * 0.0046% (0.04 1.0 0.02 0.02) = 0.000% HB3 TYR 107 - HA PHE 91 32.08 +/- 6.54 0.128% * 0.0197% (0.17 1.0 0.02 0.02) = 0.000% HB3 TYR 107 - HA TYR 100 21.33 +/- 2.60 0.331% * 0.0052% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 238 (2.91, 2.91, 39.93 ppm): 1 diagonal assignment: * HB3 PHE 16 - HB3 PHE 16 (0.84) kept Peak 239 (3.14, 3.14, 39.93 ppm): 1 diagonal assignment: * HB2 PHE 16 - HB2 PHE 16 (0.98) kept Peak 241 (3.14, 2.91, 39.93 ppm): 2 chemical-shift based assignments, quality = 0.889, support = 5.31, residual support = 138.4: O T HB2 PHE 16 - HB3 PHE 16 1.75 +/- 0.00 99.889% * 99.9617% (0.89 10.0 10.00 5.31 138.40) = 100.000% kept HA VAL 73 - HB3 PHE 16 18.90 +/- 3.19 0.111% * 0.0383% (0.34 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.51 A violated in 0 structures by 0.00 A, kept. Peak 242 (2.92, 3.14, 39.93 ppm): 10 chemical-shift based assignments, quality = 0.949, support = 5.31, residual support = 138.4: O T HB3 PHE 16 - HB2 PHE 16 1.75 +/- 0.00 99.281% * 99.3817% (0.95 10.0 10.00 5.31 138.40) = 99.999% kept HB2 ASP- 63 - HB2 PHE 16 24.61 +/- 4.12 0.125% * 0.1028% (0.98 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 54 - HB2 PHE 16 18.59 +/- 3.51 0.128% * 0.0666% (0.64 1.0 1.00 0.02 0.02) = 0.000% HD3 ARG+ 74 - HB2 PHE 16 20.62 +/- 2.26 0.072% * 0.0951% (0.91 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 30 - HB2 PHE 16 23.03 +/- 2.48 0.063% * 0.1028% (0.98 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 33 - HB2 PHE 16 21.96 +/- 3.30 0.081% * 0.0625% (0.60 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 70 - HB2 PHE 16 26.10 +/- 3.27 0.041% * 0.1028% (0.98 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 58 - HB2 PHE 16 20.90 +/- 3.56 0.083% * 0.0286% (0.27 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 33 - HB2 PHE 16 22.50 +/- 2.96 0.063% * 0.0286% (0.27 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 33 - HB2 PHE 16 22.43 +/- 2.75 0.063% * 0.0286% (0.27 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 243 (5.01, 2.91, 39.93 ppm): 1 chemical-shift based assignment, quality = 0.899, support = 6.38, residual support = 138.4: O T HA PHE 16 - HB3 PHE 16 2.53 +/- 0.09 100.000% *100.0000% (0.90 10.0 10.00 6.38 138.40) = 100.000% kept Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 244 (5.01, 3.14, 39.93 ppm): 1 chemical-shift based assignment, quality = 0.974, support = 6.05, residual support = 138.4: O T HA PHE 16 - HB2 PHE 16 2.51 +/- 0.08 100.000% *100.0000% (0.97 10.0 10.00 6.05 138.40) = 100.000% kept Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 245 (2.71, 2.71, 43.16 ppm): 1 diagonal assignment: * HB3 PHE 51 - HB3 PHE 51 (0.98) kept Peak 246 (2.94, 2.94, 43.16 ppm): 1 diagonal assignment: * HB2 PHE 51 - HB2 PHE 51 (0.92) kept Peak 247 (5.13, 2.71, 43.16 ppm): 4 chemical-shift based assignments, quality = 0.881, support = 5.18, residual support = 125.4: O T HA PHE 51 - HB3 PHE 51 2.65 +/- 0.16 93.615% * 99.8354% (0.88 10.0 10.00 5.18 125.38) = 99.997% kept HA LEU 7 - HB3 PHE 51 9.06 +/- 1.54 5.202% * 0.0380% (0.34 1.0 1.00 0.02 0.12) = 0.002% HA THR 11 - HB3 PHE 51 13.50 +/- 0.87 0.753% * 0.0808% (0.71 1.0 1.00 0.02 0.02) = 0.001% HA MET 46 - HB3 PHE 51 16.17 +/- 0.49 0.430% * 0.0458% (0.40 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 248 (5.13, 2.94, 43.16 ppm): 4 chemical-shift based assignments, quality = 0.852, support = 5.2, residual support = 125.3: O T HA PHE 51 - HB2 PHE 51 3.01 +/- 0.18 90.894% * 99.3784% (0.85 10.0 10.00 5.20 125.38) = 99.960% kept HA LEU 7 - HB2 PHE 51 7.96 +/- 1.47 6.960% * 0.4956% (0.32 1.0 1.00 0.26 0.12) = 0.038% HA THR 11 - HB2 PHE 51 12.48 +/- 0.95 1.396% * 0.0805% (0.69 1.0 1.00 0.02 0.02) = 0.001% HA MET 46 - HB2 PHE 51 15.20 +/- 0.77 0.750% * 0.0456% (0.39 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 249 (3.07, 3.07, 39.28 ppm): 1 diagonal assignment: * HB2 PHE 91 - HB2 PHE 91 (0.71) kept Peak 250 (2.98, 2.98, 39.28 ppm): 2 diagonal assignments: * HB3 PHE 91 - HB3 PHE 91 (0.80) kept HB2 TYR 100 - HB2 TYR 100 (0.01) kept Peak 251 (2.98, 3.07, 39.28 ppm): 7 chemical-shift based assignments, quality = 0.725, support = 3.88, residual support = 54.2: O T HB3 PHE 91 - HB2 PHE 91 1.75 +/- 0.00 98.826% * 99.4826% (0.72 10.0 10.00 3.88 54.19) = 99.999% kept T HB2 TYR 100 - HB2 PHE 91 18.54 +/- 3.25 0.192% * 0.2341% (0.17 1.0 10.00 0.02 0.02) = 0.000% HD3 ARG+ 47 - HB2 PHE 91 13.08 +/- 2.72 0.563% * 0.0553% (0.40 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 32 - HB2 PHE 91 20.67 +/- 4.32 0.094% * 0.1015% (0.74 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 52 - HB2 PHE 91 22.40 +/- 4.86 0.080% * 0.0764% (0.56 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 55 - HB2 PHE 91 19.42 +/- 5.61 0.206% * 0.0292% (0.21 1.0 1.00 0.02 0.02) = 0.000% HG2 MET 26 - HB2 PHE 91 25.88 +/- 4.06 0.039% * 0.0208% (0.15 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 252 (3.07, 2.98, 39.28 ppm): 10 chemical-shift based assignments, quality = 0.785, support = 3.88, residual support = 54.2: O T HB2 PHE 91 - HB3 PHE 91 1.75 +/- 0.00 97.498% * 98.1789% (0.79 10.0 10.00 3.88 54.19) = 99.992% kept T HB2 ASN 12 - HB3 PHE 91 9.98 +/- 2.10 0.809% * 0.8497% (0.68 1.0 10.00 0.02 0.02) = 0.007% HD2 ARG+ 47 - HB3 PHE 91 12.58 +/- 3.45 0.581% * 0.0997% (0.80 1.0 1.00 0.02 0.02) = 0.001% T HB2 TYR 107 - HB3 PHE 91 31.53 +/- 6.51 0.038% * 0.6988% (0.56 1.0 10.00 0.02 0.02) = 0.000% HE2 LYS+ 34 - HB3 PHE 91 19.77 +/- 5.28 0.176% * 0.0962% (0.77 1.0 1.00 0.02 0.02) = 0.000% T HB2 PHE 91 - HB2 TYR 100 18.54 +/- 3.25 0.189% * 0.0564% (0.05 1.0 10.00 0.02 0.02) = 0.000% HD2 ARG+ 47 - HB2 TYR 100 20.07 +/- 6.17 0.339% * 0.0057% (0.05 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 34 - HB2 TYR 100 24.34 +/- 8.55 0.164% * 0.0055% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB2 TYR 107 - HB2 TYR 100 19.15 +/- 2.62 0.116% * 0.0040% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB2 ASN 12 - HB2 TYR 100 21.42 +/- 4.52 0.089% * 0.0049% (0.04 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 253 (4.36, 4.36, 60.31 ppm): 1 diagonal assignment: * HA VAL 4 - HA VAL 4 (0.79) kept Peak 256 (1.70, 4.36, 60.31 ppm): 9 chemical-shift based assignments, quality = 0.566, support = 4.58, residual support = 34.2: O T HB VAL 4 - HA VAL 4 2.53 +/- 0.24 96.229% * 99.3826% (0.57 10.0 10.00 4.58 34.21) = 99.997% kept HB3 LYS+ 58 - HA VAL 4 12.86 +/- 1.67 0.906% * 0.1421% (0.81 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 10 - HA VAL 4 12.83 +/- 1.02 0.819% * 0.0707% (0.40 1.0 1.00 0.02 0.02) = 0.001% HD2 LYS+ 33 - HA VAL 4 14.09 +/- 2.20 0.784% * 0.0383% (0.22 1.0 1.00 0.02 0.02) = 0.000% HG LEU 37 - HA VAL 4 16.08 +/- 2.39 0.491% * 0.0474% (0.27 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 109 - HA VAL 4 36.59 +/-14.30 0.182% * 0.1055% (0.60 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 119 - HA VAL 4 59.26 +/-18.63 0.227% * 0.0632% (0.36 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 120 - HA VAL 4 62.12 +/-19.04 0.218% * 0.0632% (0.36 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 92 - HA VAL 4 24.49 +/- 4.05 0.144% * 0.0870% (0.50 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 257 (0.70, 4.36, 60.31 ppm): 6 chemical-shift based assignments, quality = 0.822, support = 3.08, residual support = 34.1: O QG1 VAL 4 - HA VAL 4 2.44 +/- 0.42 58.536% * 47.8946% (0.81 10.0 2.69 34.21) = 61.219% kept O QG2 VAL 4 - HA VAL 4 2.99 +/- 0.26 35.304% * 50.0713% (0.84 10.0 3.72 34.21) = 38.600% kept QG2 VAL 73 - HA VAL 4 5.98 +/- 0.86 4.349% * 1.8890% (0.86 1.0 0.74 0.02) = 0.179% kept QD1 ILE 79 - HA VAL 4 9.29 +/- 1.94 1.419% * 0.0501% (0.84 1.0 0.02 0.02) = 0.002% QD1 LEU 57 - HA VAL 4 15.03 +/- 1.20 0.251% * 0.0501% (0.84 1.0 0.02 0.02) = 0.000% QG1 VAL 82 - HA VAL 4 18.46 +/- 1.58 0.140% * 0.0450% (0.76 1.0 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 258 (0.63, 4.36, 60.31 ppm): 3 chemical-shift based assignments, quality = 0.757, support = 5.6, residual support = 31.4: QB ALA 24 - HA VAL 4 2.45 +/- 0.43 89.758% * 96.1362% (0.76 5.62 31.52) = 99.603% kept QD1 LEU 31 - HA VAL 4 6.02 +/- 1.02 9.227% * 3.7158% (0.22 0.76 0.02) = 0.396% kept QD1 ILE 48 - HA VAL 4 13.46 +/- 2.06 1.015% * 0.1480% (0.33 0.02 0.02) = 0.002% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 259 (1.69, 1.69, 35.72 ppm): 1 diagonal assignment: * HB VAL 4 - HB VAL 4 (0.20) kept Peak 262 (0.70, 1.69, 35.72 ppm): 6 chemical-shift based assignments, quality = 0.431, support = 2.98, residual support = 34.2: O QG2 VAL 4 - HB VAL 4 2.12 +/- 0.01 48.621% * 50.7889% (0.44 10.0 2.57 34.21) = 50.752% kept O QG1 VAL 4 - HB VAL 4 2.12 +/- 0.02 48.887% * 49.0148% (0.42 10.0 3.40 34.21) = 49.246% kept QG2 VAL 73 - HB VAL 4 7.23 +/- 1.05 1.585% * 0.0514% (0.44 1.0 0.02 0.02) = 0.002% QD1 ILE 79 - HB VAL 4 9.73 +/- 2.01 0.701% * 0.0508% (0.44 1.0 0.02 0.02) = 0.001% QD1 LEU 57 - HB VAL 4 15.95 +/- 1.25 0.122% * 0.0508% (0.44 1.0 0.02 0.02) = 0.000% QG1 VAL 82 - HB VAL 4 18.55 +/- 1.93 0.083% * 0.0433% (0.37 1.0 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 264 (0.63, 1.69, 35.72 ppm): 3 chemical-shift based assignments, quality = 0.393, support = 2.37, residual support = 30.8: QB ALA 24 - HB VAL 4 4.16 +/- 0.29 72.500% * 92.5121% (0.40 2.41 31.52) = 97.584% kept QD1 LEU 31 - HB VAL 4 6.79 +/- 1.42 22.889% * 7.1958% (0.10 0.75 0.02) = 2.396% kept QD1 ILE 48 - HB VAL 4 13.70 +/- 2.46 4.611% * 0.2921% (0.15 0.02 0.02) = 0.020% Distance limit 3.08 A violated in 1 structures by 1.00 A, kept. Peak 265 (4.36, 1.69, 35.72 ppm): 9 chemical-shift based assignments, quality = 0.401, support = 4.58, residual support = 34.2: O T HA VAL 4 - HB VAL 4 2.53 +/- 0.24 94.175% * 99.5787% (0.40 10.0 10.00 4.58 34.21) = 99.996% kept HB2 SER 67 - HB VAL 4 9.72 +/- 1.43 1.850% * 0.1072% (0.43 1.0 1.00 0.02 0.02) = 0.002% HA LYS+ 69 - HB VAL 4 10.47 +/- 0.96 1.657% * 0.0277% (0.11 1.0 1.00 0.02 0.02) = 0.000% HA ALA 65 - HB VAL 4 17.48 +/- 1.44 0.297% * 0.0849% (0.34 1.0 1.00 0.02 0.02) = 0.000% HA ASN 29 - HB VAL 4 14.80 +/- 1.73 0.521% * 0.0417% (0.17 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 58 - HB VAL 4 17.14 +/- 1.41 0.336% * 0.0629% (0.25 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - HB VAL 4 14.40 +/- 1.64 0.540% * 0.0343% (0.14 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 70 - HB VAL 4 14.42 +/- 0.78 0.561% * 0.0171% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 110 - HB VAL 4 43.75 +/-15.98 0.062% * 0.0456% (0.18 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 266 (0.63, 0.63, 62.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QG1 VAL 4 - QG1 VAL 4 Peak unassigned. Peak 267 (1.69, 0.63, 62.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 268 (0.70, 0.63, 62.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 269 (4.36, 0.63, 62.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 270 (0.71, 0.71, 61.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QG2 VAL 4 - QG2 VAL 4 Peak unassigned. Peak 271 (0.64, 0.71, 61.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 272 (1.69, 0.71, 61.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 273 (4.36, 0.71, 61.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 274 (3.88, 3.88, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HA VAL 38 - HA VAL 38 Peak unassigned. Peak 275 (2.06, 3.88, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 276 (1.00, 3.88, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 277 (0.89, 3.88, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 279 (3.87, 3.87, 63.22 ppm): 1 diagonal assignment: * HA VAL 39 - HA VAL 39 (0.83) kept Peak 281 (0.84, 3.87, 63.22 ppm): 11 chemical-shift based assignments, quality = 0.802, support = 4.65, residual support = 99.2: O T QG2 VAL 39 - HA VAL 39 2.47 +/- 0.23 64.343% * 93.4456% (0.80 10.0 10.00 4.67 99.53) = 99.552% kept QD2 LEU 37 - HA VAL 39 6.11 +/- 0.49 4.931% * 4.8833% (0.41 1.0 1.00 2.03 25.91) = 0.399% kept QG2 ILE 9 - HA VAL 39 10.00 +/- 5.83 15.956% * 0.0912% (0.78 1.0 1.00 0.02 0.02) = 0.024% QD1 ILE 9 - HA VAL 39 9.53 +/- 5.09 9.038% * 0.0825% (0.71 1.0 1.00 0.02 0.02) = 0.012% T HG LEU 71 - HA VAL 39 17.60 +/- 2.55 0.263% * 0.9119% (0.78 1.0 10.00 0.02 0.02) = 0.004% QG2 ILE 79 - HA VAL 39 9.71 +/- 2.96 1.884% * 0.0979% (0.84 1.0 1.00 0.02 0.02) = 0.003% T QD1 LEU 50 - HA VAL 39 12.36 +/- 1.28 0.604% * 0.2199% (0.19 1.0 10.00 0.02 0.02) = 0.002% QG2 VAL 84 - HA VAL 39 11.03 +/- 1.41 0.808% * 0.0986% (0.85 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 84 - HA VAL 39 11.69 +/- 1.55 0.687% * 0.0886% (0.76 1.0 1.00 0.02 0.02) = 0.001% QD2 LEU 61 - HA VAL 39 12.12 +/- 2.58 1.064% * 0.0246% (0.21 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 68 - HA VAL 39 14.15 +/- 1.92 0.425% * 0.0559% (0.48 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 282 (0.92, 3.87, 63.22 ppm): 7 chemical-shift based assignments, quality = 0.753, support = 4.7, residual support = 96.3: O T QG1 VAL 39 - HA VAL 39 2.35 +/- 0.24 69.937% * 78.6025% (0.80 10.0 10.00 4.67 99.53) = 91.728% kept T QG2 VAL 38 - HA VAL 39 3.64 +/- 0.88 26.459% * 18.4994% (0.19 1.0 10.00 5.03 61.58) = 8.167% kept QD1 LEU 37 - HA VAL 39 7.73 +/- 0.71 2.288% * 2.7168% (0.74 1.0 1.00 0.75 25.91) = 0.104% kept QG1 VAL 97 - HA VAL 39 19.14 +/- 6.99 0.522% * 0.0786% (0.80 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 73 - HA VAL 39 14.75 +/- 2.98 0.405% * 0.0786% (0.80 1.0 1.00 0.02 0.02) = 0.001% HG LEU 57 - HA VAL 39 15.81 +/- 2.16 0.300% * 0.0112% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 74 - HA VAL 39 22.53 +/- 2.41 0.089% * 0.0128% (0.13 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 283 (1.87, 3.87, 63.22 ppm): 10 chemical-shift based assignments, quality = 0.617, support = 5.25, residual support = 99.5: O T HB VAL 39 - HA VAL 39 2.95 +/- 0.18 81.053% * 98.4943% (0.62 10.0 10.00 5.25 99.53) = 99.975% kept T HG3 PRO 17 - HA VAL 39 18.02 +/- 5.67 0.626% * 0.7136% (0.45 1.0 10.00 0.02 0.02) = 0.006% QB GLU- 89 - HA VAL 39 13.49 +/- 5.24 3.906% * 0.0877% (0.55 1.0 1.00 0.02 0.02) = 0.004% QB LYS+ 32 - HA VAL 39 10.10 +/- 1.72 4.803% * 0.0660% (0.41 1.0 1.00 0.02 0.02) = 0.004% HB VAL 82 - HA VAL 39 10.98 +/- 4.01 4.711% * 0.0660% (0.41 1.0 1.00 0.02 0.81) = 0.004% QB GLU- 98 - HA VAL 39 20.74 +/- 7.55 2.310% * 0.1177% (0.74 1.0 1.00 0.02 0.02) = 0.003% QB GLU- 60 - HA VAL 39 13.17 +/- 2.59 1.536% * 0.1353% (0.85 1.0 1.00 0.02 0.02) = 0.003% HB2 LYS+ 58 - HA VAL 39 19.12 +/- 2.30 0.356% * 0.1177% (0.74 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 69 - HA VAL 39 21.50 +/- 1.92 0.251% * 0.1356% (0.85 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 101 - HA VAL 39 23.21 +/- 7.02 0.447% * 0.0660% (0.41 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 284 (2.06, 2.06, 33.13 ppm): 2 diagonal assignments: * HB VAL 38 - HB VAL 38 (0.79) kept HB VAL 97 - HB VAL 97 (0.04) kept Peak 285 (1.87, 1.87, 33.13 ppm): 1 diagonal assignment: * HB VAL 39 - HB VAL 39 (0.36) kept Peak 286 (0.84, 1.87, 33.13 ppm): 11 chemical-shift based assignments, quality = 0.468, support = 5.03, residual support = 99.3: O T QG2 VAL 39 - HB VAL 39 2.12 +/- 0.01 79.985% * 92.9515% (0.47 10.0 10.00 5.04 99.53) = 99.665% kept QD2 LEU 37 - HB VAL 39 6.09 +/- 0.49 3.690% * 6.3994% (0.24 1.0 1.00 2.68 25.91) = 0.317% kept QG2 ILE 9 - HB VAL 39 10.06 +/- 4.99 4.747% * 0.0907% (0.46 1.0 1.00 0.02 0.02) = 0.006% QD1 ILE 9 - HB VAL 39 9.70 +/- 4.39 4.728% * 0.0821% (0.41 1.0 1.00 0.02 0.02) = 0.005% QG2 ILE 79 - HB VAL 39 8.96 +/- 2.69 2.242% * 0.0974% (0.49 1.0 1.00 0.02 0.02) = 0.003% QG2 VAL 84 - HB VAL 39 9.41 +/- 1.85 1.243% * 0.0980% (0.49 1.0 1.00 0.02 0.02) = 0.002% QG1 VAL 84 - HB VAL 39 10.08 +/- 1.95 1.085% * 0.0881% (0.44 1.0 1.00 0.02 0.02) = 0.001% QD2 LEU 61 - HB VAL 39 10.67 +/- 2.17 1.026% * 0.0245% (0.12 1.0 1.00 0.02 0.02) = 0.000% HG LEU 71 - HB VAL 39 16.26 +/- 2.58 0.268% * 0.0907% (0.46 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 68 - HB VAL 39 13.40 +/- 2.09 0.435% * 0.0556% (0.28 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 50 - HB VAL 39 11.59 +/- 1.17 0.553% * 0.0219% (0.11 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 287 (0.92, 1.87, 33.13 ppm): 7 chemical-shift based assignments, quality = 0.465, support = 5.31, residual support = 99.1: O T QG1 VAL 39 - HB VAL 39 2.12 +/- 0.02 84.452% * 89.7132% (0.47 10.0 10.00 5.31 99.53) = 98.971% kept QG2 VAL 38 - HB VAL 39 4.41 +/- 0.65 11.772% * 5.9732% (0.11 1.0 1.00 5.66 61.58) = 0.919% kept QD1 LEU 37 - HB VAL 39 7.62 +/- 0.68 2.034% * 4.1067% (0.43 1.0 1.00 1.00 25.91) = 0.109% kept QG1 VAL 97 - HB VAL 39 18.54 +/- 6.51 0.837% * 0.0897% (0.47 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 73 - HB VAL 39 14.06 +/- 3.41 0.499% * 0.0897% (0.47 1.0 1.00 0.02 0.02) = 0.001% HG LEU 57 - HB VAL 39 14.58 +/- 1.74 0.323% * 0.0128% (0.07 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 74 - HB VAL 39 22.12 +/- 2.31 0.083% * 0.0146% (0.08 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 288 (1.01, 2.06, 33.13 ppm): 10 chemical-shift based assignments, quality = 0.789, support = 3.56, residual support = 59.2: O QG1 VAL 38 - HB VAL 38 2.12 +/- 0.02 76.667% * 95.5105% (0.79 10.0 3.57 59.39) = 99.634% kept QG2 THR 62 - HB VAL 38 10.61 +/- 4.14 15.980% * 1.2372% (0.67 1.0 0.30 0.02) = 0.269% kept QG1 VAL 43 - HB VAL 38 8.40 +/- 2.00 2.316% * 3.0427% (0.74 1.0 0.68 0.12) = 0.096% QG2 THR 41 - HB VAL 38 7.97 +/- 0.47 1.497% * 0.0243% (0.20 1.0 0.02 0.38) = 0.000% QG1 VAL 38 - HB VAL 97 20.17 +/- 7.04 1.099% * 0.0219% (0.18 1.0 0.02 0.02) = 0.000% QG2 THR 106 - HB VAL 38 28.08 +/- 9.84 0.198% * 0.0966% (0.80 1.0 0.02 0.02) = 0.000% QG2 THR 62 - HB VAL 97 18.53 +/- 7.62 0.954% * 0.0186% (0.15 1.0 0.02 0.02) = 0.000% QG2 THR 41 - HB VAL 97 19.40 +/- 5.94 0.949% * 0.0056% (0.05 1.0 0.02 0.02) = 0.000% QG1 VAL 43 - HB VAL 97 17.98 +/- 4.86 0.252% * 0.0206% (0.17 1.0 0.02 0.02) = 0.000% QG2 THR 106 - HB VAL 97 21.51 +/- 3.21 0.088% * 0.0221% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 289 (3.89, 2.06, 33.13 ppm): 24 chemical-shift based assignments, quality = 0.79, support = 3.99, residual support = 59.4: O HA VAL 38 - HB VAL 38 2.91 +/- 0.10 61.322% * 92.5697% (0.80 10.0 3.97 59.39) = 98.357% kept HA VAL 39 - HB VAL 38 4.97 +/- 0.40 13.688% * 6.8788% (0.22 1.0 5.30 61.58) = 1.631% kept HA LYS+ 33 - HB VAL 38 7.96 +/- 0.84 3.267% * 0.0934% (0.81 1.0 0.02 0.02) = 0.005% HB3 SER 27 - HB VAL 38 13.29 +/- 1.89 1.339% * 0.0491% (0.42 1.0 0.02 0.02) = 0.001% HB THR 41 - HB VAL 38 8.44 +/- 0.84 2.795% * 0.0208% (0.18 1.0 0.02 0.38) = 0.001% HB3 SER 45 - HB VAL 38 13.49 +/- 1.42 0.707% * 0.0604% (0.52 1.0 0.02 0.02) = 0.001% QB SER 95 - HB VAL 97 6.46 +/- 1.33 8.391% * 0.0048% (0.04 1.0 0.02 1.13) = 0.001% HA LEU 68 - HB VAL 38 14.13 +/- 1.12 0.577% * 0.0604% (0.52 1.0 0.02 0.02) = 0.001% HD3 PRO 23 - HB VAL 38 10.48 +/- 2.34 2.045% * 0.0144% (0.12 1.0 0.02 0.02) = 0.001% HB3 SER 67 - HB VAL 38 15.39 +/- 2.33 0.556% * 0.0491% (0.42 1.0 0.02 0.02) = 0.000% HA VAL 38 - HB VAL 97 23.88 +/- 8.33 0.941% * 0.0212% (0.18 1.0 0.02 0.02) = 0.000% HA1 GLY 108 - HB VAL 38 35.99 +/-13.51 0.389% * 0.0419% (0.36 1.0 0.02 0.02) = 0.000% QB SER 95 - HB VAL 38 19.74 +/- 6.56 0.487% * 0.0208% (0.18 1.0 0.02 0.02) = 0.000% HA2 GLY 76 - HB VAL 38 16.68 +/- 3.71 0.463% * 0.0164% (0.14 1.0 0.02 0.02) = 0.000% HA LYS+ 33 - HB VAL 97 23.69 +/- 6.91 0.292% * 0.0214% (0.18 1.0 0.02 0.02) = 0.000% HB3 SER 45 - HB VAL 97 22.09 +/- 5.29 0.233% * 0.0138% (0.12 1.0 0.02 0.02) = 0.000% HB THR 41 - HB VAL 97 23.60 +/- 7.30 0.607% * 0.0048% (0.04 1.0 0.02 0.02) = 0.000% HA2 GLY 76 - HB VAL 97 26.99 +/- 7.53 0.768% * 0.0037% (0.03 1.0 0.02 0.02) = 0.000% HA VAL 39 - HB VAL 97 23.72 +/- 8.08 0.405% * 0.0059% (0.05 1.0 0.02 0.02) = 0.000% HA LEU 68 - HB VAL 97 26.47 +/- 5.91 0.134% * 0.0138% (0.12 1.0 0.02 0.02) = 0.000% HB3 SER 27 - HB VAL 97 28.19 +/- 7.42 0.131% * 0.0112% (0.10 1.0 0.02 0.02) = 0.000% HB3 SER 67 - HB VAL 97 28.45 +/- 7.25 0.128% * 0.0112% (0.10 1.0 0.02 0.02) = 0.000% HD3 PRO 23 - HB VAL 97 26.40 +/- 6.65 0.261% * 0.0033% (0.03 1.0 0.02 0.02) = 0.000% HA1 GLY 108 - HB VAL 97 30.00 +/- 4.46 0.074% * 0.0096% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 290 (3.87, 1.87, 33.13 ppm): 12 chemical-shift based assignments, quality = 0.489, support = 5.09, residual support = 96.6: O T HA VAL 39 - HB VAL 39 2.95 +/- 0.18 50.452% * 89.6448% (0.49 10.0 10.00 5.25 99.53) = 95.556% kept HB THR 41 - HB VAL 39 3.97 +/- 1.19 30.657% * 5.9760% (0.50 1.0 1.00 1.32 29.70) = 3.871% kept HA VAL 38 - HB VAL 39 5.82 +/- 0.21 6.822% * 3.9029% (0.09 1.0 1.00 4.93 61.58) = 0.563% kept HB3 SER 45 - HB VAL 39 9.75 +/- 2.17 3.312% * 0.0657% (0.36 1.0 1.00 0.02 0.02) = 0.005% HA LYS+ 33 - HB VAL 39 8.06 +/- 1.58 5.816% * 0.0201% (0.11 1.0 1.00 0.02 0.02) = 0.002% QB SER 95 - HB VAL 39 19.21 +/- 6.33 0.556% * 0.0904% (0.50 1.0 1.00 0.02 0.02) = 0.001% HA1 GLY 108 - HB VAL 39 35.64 +/-13.21 0.403% * 0.0811% (0.44 1.0 1.00 0.02 0.02) = 0.001% HB3 SER 67 - HB VAL 39 18.09 +/- 3.21 0.408% * 0.0755% (0.41 1.0 1.00 0.02 0.02) = 0.001% HA LEU 68 - HB VAL 39 16.94 +/- 1.79 0.311% * 0.0657% (0.36 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 17 - HB VAL 39 17.92 +/- 4.89 0.345% * 0.0339% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 64 - HB VAL 39 14.90 +/- 2.73 0.671% * 0.0158% (0.09 1.0 1.00 0.02 0.02) = 0.000% QB SER 103 - HB VAL 39 23.75 +/- 7.74 0.246% * 0.0279% (0.15 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 295 (0.89, 0.89, 62.90 ppm): 1 diagonal assignment: * QG2 VAL 38 - QG2 VAL 38 (0.93) kept Peak 296 (1.00, 1.00, 63.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QG1 VAL 38 - QG1 VAL 38 Peak unassigned. Peak 297 (2.06, 1.00, 63.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 298 (3.89, 1.00, 63.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 299 (0.89, 1.00, 63.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 300 (3.89, 0.89, 62.90 ppm): 12 chemical-shift based assignments, quality = 0.856, support = 4.12, residual support = 59.7: O HA VAL 38 - QG2 VAL 38 2.79 +/- 0.20 53.247% * 77.8132% (0.96 10.0 1.00 3.97 59.39) = 85.325% kept T HA VAL 39 - QG2 VAL 38 3.64 +/- 0.88 32.622% * 21.8281% (0.27 1.0 10.00 5.03 61.58) = 14.664% kept HA LYS+ 33 - QG2 VAL 38 7.88 +/- 0.68 2.591% * 0.0785% (0.97 1.0 1.00 0.02 0.02) = 0.004% HB THR 41 - QG2 VAL 38 7.16 +/- 0.81 3.750% * 0.0175% (0.21 1.0 1.00 0.02 0.38) = 0.001% HB3 SER 27 - QG2 VAL 38 12.27 +/- 1.85 1.245% * 0.0413% (0.51 1.0 1.00 0.02 0.02) = 0.001% HB3 SER 45 - QG2 VAL 38 11.57 +/- 1.51 0.902% * 0.0508% (0.62 1.0 1.00 0.02 0.02) = 0.001% HA LEU 68 - QG2 VAL 38 12.30 +/- 1.21 0.701% * 0.0508% (0.62 1.0 1.00 0.02 0.02) = 0.001% HA1 GLY 108 - QG2 VAL 38 30.21 +/-11.12 0.793% * 0.0352% (0.43 1.0 1.00 0.02 0.02) = 0.001% HB3 SER 67 - QG2 VAL 38 13.64 +/- 2.29 0.650% * 0.0413% (0.51 1.0 1.00 0.02 0.02) = 0.001% HD3 PRO 23 - QG2 VAL 38 9.50 +/- 1.88 1.895% * 0.0121% (0.15 1.0 1.00 0.02 0.02) = 0.000% QB SER 95 - QG2 VAL 38 16.31 +/- 5.74 0.910% * 0.0175% (0.21 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 76 - QG2 VAL 38 13.49 +/- 3.52 0.694% * 0.0137% (0.17 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 301 (2.06, 0.89, 62.90 ppm): 9 chemical-shift based assignments, quality = 0.89, support = 4.11, residual support = 59.3: O HB VAL 38 - QG2 VAL 38 2.13 +/- 0.02 77.813% * 99.1575% (0.89 10.0 4.11 59.39) = 99.924% kept QB MET 18 - QG2 VAL 38 7.77 +/- 4.73 11.716% * 0.4519% (0.17 1.0 0.48 0.78) = 0.069% QG MET 96 - QG2 VAL 38 17.06 +/- 5.85 4.362% * 0.0366% (0.33 1.0 0.02 0.02) = 0.002% HB2 LEU 31 - QG2 VAL 38 8.96 +/- 1.25 1.325% * 0.0992% (0.89 1.0 0.02 0.02) = 0.002% HG3 GLN 49 - QG2 VAL 38 9.83 +/- 2.38 2.197% * 0.0565% (0.51 1.0 0.02 0.02) = 0.002% HB VAL 43 - QG2 VAL 38 9.23 +/- 1.94 1.650% * 0.0523% (0.47 1.0 0.02 0.12) = 0.001% HB2 GLN 56 - QG2 VAL 38 15.18 +/- 2.56 0.393% * 0.1016% (0.91 1.0 0.02 0.02) = 0.001% HB VAL 97 - QG2 VAL 38 19.54 +/- 6.51 0.476% * 0.0299% (0.27 1.0 0.02 0.02) = 0.000% HB VAL 114 - QG2 VAL 38 41.92 +/-13.54 0.067% * 0.0145% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 2.66 A violated in 0 structures by 0.00 A, kept. Peak 302 (1.01, 0.89, 62.90 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 3.58, residual support = 59.3: O QG1 VAL 38 - QG2 VAL 38 2.06 +/- 0.05 81.279% * 96.9381% (0.95 10.0 3.58 59.39) = 99.880% kept QG1 VAL 43 - QG2 VAL 38 7.75 +/- 1.95 2.908% * 2.8566% (0.89 1.0 0.63 0.12) = 0.105% kept QG2 THR 62 - QG2 VAL 38 9.37 +/- 3.88 12.957% * 0.0826% (0.81 1.0 0.02 0.02) = 0.014% QG2 THR 41 - QG2 VAL 38 6.84 +/- 0.55 2.390% * 0.0247% (0.24 1.0 0.02 0.38) = 0.001% QG2 THR 106 - QG2 VAL 38 23.58 +/- 8.16 0.466% * 0.0980% (0.96 1.0 0.02 0.02) = 0.001% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 303 (0.92, 0.92, 23.10 ppm): 1 diagonal assignment: * QG1 VAL 39 - QG1 VAL 39 (0.75) kept Peak 304 (0.84, 0.92, 23.10 ppm): 12 chemical-shift based assignments, quality = 0.844, support = 4.55, residual support = 96.6: O T QG2 VAL 39 - QG1 VAL 39 2.05 +/- 0.05 52.642% * 61.7685% (0.86 10.0 10.00 4.64 99.53) = 96.070% kept T QD2 LEU 37 - QG1 VAL 39 5.56 +/- 0.74 3.455% * 37.7990% (0.53 1.0 10.00 2.44 25.91) = 3.858% kept QG2 ILE 9 - QG1 VAL 39 7.63 +/- 5.04 16.954% * 0.0611% (0.85 1.0 1.00 0.02 0.02) = 0.031% QD1 ILE 9 - QG1 VAL 39 7.36 +/- 4.52 16.419% * 0.0575% (0.80 1.0 1.00 0.02 0.02) = 0.028% QG2 ILE 79 - QG1 VAL 39 6.80 +/- 2.88 4.178% * 0.0590% (0.82 1.0 1.00 0.02 0.02) = 0.007% QG2 VAL 84 - QG1 VAL 39 8.22 +/- 2.01 1.198% * 0.0601% (0.84 1.0 1.00 0.02 0.02) = 0.002% QG1 VAL 84 - QG1 VAL 39 8.93 +/- 2.03 1.027% * 0.0601% (0.84 1.0 1.00 0.02 0.02) = 0.002% QD1 LEU 68 - QG1 VAL 39 10.46 +/- 1.85 0.620% * 0.0428% (0.59 1.0 1.00 0.02 0.02) = 0.001% HG LEU 71 - QG1 VAL 39 12.71 +/- 2.17 0.395% * 0.0521% (0.72 1.0 1.00 0.02 0.02) = 0.001% QD2 LEU 61 - QG1 VAL 39 8.43 +/- 1.98 1.491% * 0.0109% (0.15 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 50 - QG1 VAL 39 8.89 +/- 1.28 0.801% * 0.0192% (0.27 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 7 - QG1 VAL 39 9.36 +/- 2.54 0.820% * 0.0096% (0.13 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 305 (1.87, 0.92, 23.10 ppm): 10 chemical-shift based assignments, quality = 0.661, support = 5.31, residual support = 99.5: O T HB VAL 39 - QG1 VAL 39 2.12 +/- 0.02 73.102% * 99.1801% (0.66 10.0 10.00 5.31 99.53) = 99.976% kept QB LYS+ 32 - QG1 VAL 39 6.58 +/- 1.62 15.281% * 0.0582% (0.39 1.0 1.00 0.02 0.02) = 0.012% HB VAL 82 - QG1 VAL 39 8.19 +/- 4.06 7.266% * 0.0582% (0.39 1.0 1.00 0.02 0.81) = 0.006% QB GLU- 60 - QG1 VAL 39 9.29 +/- 1.62 1.343% * 0.1286% (0.86 1.0 1.00 0.02 0.02) = 0.002% QB GLU- 89 - QG1 VAL 39 11.01 +/- 4.20 1.288% * 0.0891% (0.59 1.0 1.00 0.02 0.02) = 0.002% QB GLU- 98 - QG1 VAL 39 16.84 +/- 5.84 0.556% * 0.1164% (0.78 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 58 - QG1 VAL 39 14.01 +/- 1.69 0.306% * 0.1084% (0.72 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 17 - QG1 VAL 39 14.27 +/- 4.97 0.442% * 0.0632% (0.42 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 69 - QG1 VAL 39 16.25 +/- 1.87 0.208% * 0.1295% (0.86 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 101 - QG1 VAL 39 18.90 +/- 5.39 0.208% * 0.0683% (0.46 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 306 (3.87, 0.92, 23.10 ppm): 12 chemical-shift based assignments, quality = 0.854, support = 4.65, residual support = 98.8: O T HA VAL 39 - QG1 VAL 39 2.35 +/- 0.24 67.822% * 92.2169% (0.86 10.0 10.00 4.67 99.53) = 98.754% kept HB THR 41 - QG1 VAL 39 5.03 +/- 1.06 12.666% * 3.3285% (0.87 1.0 1.00 0.72 29.70) = 0.666% kept HA VAL 38 - QG1 VAL 39 4.73 +/- 0.22 9.152% * 3.9646% (0.15 1.0 1.00 4.87 61.58) = 0.573% kept HB3 SER 45 - QG1 VAL 39 9.51 +/- 2.06 2.028% * 0.0676% (0.63 1.0 1.00 0.02 0.02) = 0.002% HA LYS+ 33 - QG1 VAL 39 7.20 +/- 1.03 3.672% * 0.0207% (0.19 1.0 1.00 0.02 0.02) = 0.001% HB3 SER 67 - QG1 VAL 39 14.34 +/- 2.70 0.696% * 0.0777% (0.72 1.0 1.00 0.02 0.02) = 0.001% HA1 GLY 108 - QG1 VAL 39 29.85 +/-11.15 0.574% * 0.0834% (0.78 1.0 1.00 0.02 0.02) = 0.001% QB SER 95 - QG1 VAL 39 16.05 +/- 5.51 0.492% * 0.0930% (0.87 1.0 1.00 0.02 0.02) = 0.001% HA LEU 68 - QG1 VAL 39 13.17 +/- 1.45 0.461% * 0.0676% (0.63 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 64 - QG1 VAL 39 11.91 +/- 2.76 1.463% * 0.0163% (0.15 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 17 - QG1 VAL 39 14.16 +/- 5.01 0.595% * 0.0349% (0.32 1.0 1.00 0.02 0.02) = 0.000% QB SER 103 - QG1 VAL 39 19.93 +/- 6.35 0.377% * 0.0287% (0.27 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 307 (0.84, 0.84, 22.78 ppm): 1 diagonal assignment: * QG2 VAL 39 - QG2 VAL 39 (1.00) kept Peak 308 (0.92, 0.84, 22.78 ppm): 5 chemical-shift based assignments, quality = 0.972, support = 4.62, residual support = 98.9: O T QG1 VAL 39 - QG2 VAL 39 2.05 +/- 0.05 82.858% * 81.8346% (0.98 10.0 10.00 4.64 99.53) = 98.625% kept QG2 VAL 38 - QG2 VAL 39 4.54 +/- 0.82 13.527% * 5.3006% (0.28 1.0 1.00 4.57 61.58) = 1.043% kept T QD1 LEU 37 - QG2 VAL 39 7.58 +/- 0.62 1.784% * 12.7011% (0.80 1.0 10.00 0.38 25.91) = 0.330% kept QG1 VAL 97 - QG2 VAL 39 15.72 +/- 5.77 1.279% * 0.0818% (0.98 1.0 1.00 0.02 0.02) = 0.002% QG1 VAL 73 - QG2 VAL 39 12.56 +/- 2.66 0.552% * 0.0818% (0.98 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 309 (1.87, 0.84, 22.78 ppm): 10 chemical-shift based assignments, quality = 0.762, support = 5.02, residual support = 98.9: O T HB VAL 39 - QG2 VAL 39 2.12 +/- 0.01 76.507% * 94.3136% (0.76 10.0 10.00 5.04 99.53) = 99.380% kept HB VAL 82 - QG2 VAL 39 7.84 +/- 4.29 13.118% * 3.2769% (0.45 1.0 1.00 1.18 0.81) = 0.592% kept T QB GLU- 60 - QG2 VAL 39 10.65 +/- 1.57 0.926% * 1.2232% (0.99 1.0 10.00 0.02 0.02) = 0.016% QB GLU- 89 - QG2 VAL 39 10.51 +/- 4.64 3.078% * 0.0848% (0.69 1.0 1.00 0.02 0.02) = 0.004% QB LYS+ 32 - QG2 VAL 39 7.82 +/- 1.82 4.225% * 0.0553% (0.45 1.0 1.00 0.02 0.02) = 0.003% T QB GLU- 101 - QG2 VAL 39 19.02 +/- 5.65 0.286% * 0.6493% (0.53 1.0 10.00 0.02 0.02) = 0.003% QB GLU- 98 - QG2 VAL 39 17.02 +/- 6.04 1.129% * 0.1107% (0.90 1.0 1.00 0.02 0.02) = 0.002% HB2 LYS+ 58 - QG2 VAL 39 15.96 +/- 1.88 0.225% * 0.1031% (0.84 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 17 - QG2 VAL 39 15.18 +/- 4.57 0.347% * 0.0601% (0.49 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 69 - QG2 VAL 39 18.28 +/- 2.12 0.159% * 0.1231% (1.00 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 310 (3.87, 0.84, 22.78 ppm): 12 chemical-shift based assignments, quality = 0.989, support = 4.47, residual support = 94.8: O T HA VAL 39 - QG2 VAL 39 2.47 +/- 0.23 48.301% * 87.1095% (0.99 10.0 10.00 4.67 99.53) = 93.172% kept HB THR 41 - QG2 VAL 39 3.04 +/- 1.15 37.731% * 7.7639% (1.00 1.0 1.00 1.77 29.70) = 6.487% kept HA VAL 38 - QG2 VAL 39 6.01 +/- 0.30 3.352% * 3.1095% (0.18 1.0 1.00 4.04 61.58) = 0.231% kept HB3 SER 45 - QG2 VAL 39 8.08 +/- 2.19 4.445% * 1.0437% (0.73 1.0 1.00 0.33 0.02) = 0.103% kept T HA LEU 68 - QG2 VAL 39 15.21 +/- 1.50 0.233% * 0.6382% (0.73 1.0 10.00 0.02 0.02) = 0.003% HA LYS+ 33 - QG2 VAL 39 8.10 +/- 1.63 3.177% * 0.0196% (0.22 1.0 1.00 0.02 0.02) = 0.001% HA1 GLY 108 - QG2 VAL 39 29.86 +/-11.36 0.596% * 0.0788% (0.90 1.0 1.00 0.02 0.02) = 0.001% QB SER 95 - QG2 VAL 39 16.28 +/- 5.63 0.492% * 0.0879% (1.00 1.0 1.00 0.02 0.02) = 0.001% HB3 SER 67 - QG2 VAL 39 16.26 +/- 3.03 0.370% * 0.0734% (0.84 1.0 1.00 0.02 0.02) = 0.001% HD2 PRO 17 - QG2 VAL 39 14.79 +/- 4.71 0.366% * 0.0330% (0.38 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 64 - QG2 VAL 39 13.53 +/- 2.96 0.655% * 0.0154% (0.18 1.0 1.00 0.02 0.02) = 0.000% QB SER 103 - QG2 VAL 39 19.91 +/- 6.80 0.280% * 0.0271% (0.31 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 311 (3.69, 3.69, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HA VAL 43 - HA VAL 43 Peak unassigned. Peak 312 (2.07, 3.69, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 314 (2.08, 2.08, 32.16 ppm): 1 diagonal assignment: * HB VAL 43 - HB VAL 43 (0.47) kept Peak 315 (3.69, 2.08, 32.16 ppm): 2 chemical-shift based assignments, quality = 0.456, support = 3.87, residual support = 29.1: O HA VAL 43 - HB VAL 43 2.92 +/- 0.18 97.725% * 99.9135% (0.46 10.0 3.87 29.13) = 99.998% kept HA2 GLY 59 - HB VAL 43 12.73 +/- 2.46 2.275% * 0.0865% (0.39 1.0 0.02 0.02) = 0.002% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 316 (1.00, 1.00, 63.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QG1 VAL 43 - QG1 VAL 43 Peak unassigned. Peak 317 (2.07, 1.00, 63.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 318 (3.69, 1.00, 63.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 319 (0.97, 0.97, 61.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QG2 VAL 43 - QG2 VAL 43 Peak unassigned. Peak 320 (1.00, 0.97, 61.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 321 (2.07, 0.97, 61.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 323 (3.70, 0.97, 61.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 324 (0.90, 0.90, 63.87 ppm): 1 diagonal assignment: * QG1 VAL 73 - QG1 VAL 73 (0.70) kept Peak 325 (0.71, 0.90, 63.87 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 4.25, residual support = 57.0: O T QG2 VAL 73 - QG1 VAL 73 2.03 +/- 0.06 70.880% * 99.5285% (0.84 10.0 10.00 4.25 57.04) = 99.959% kept QD1 ILE 79 - QG1 VAL 73 5.45 +/- 3.22 24.189% * 0.0993% (0.83 1.0 1.00 0.02 2.38) = 0.034% QG2 VAL 4 - QG1 VAL 73 7.90 +/- 1.15 1.654% * 0.0993% (0.83 1.0 1.00 0.02 0.02) = 0.002% QD1 LEU 57 - QG1 VAL 73 8.11 +/- 1.52 1.454% * 0.0993% (0.83 1.0 1.00 0.02 0.02) = 0.002% QG1 VAL 4 - QG1 VAL 73 7.97 +/- 1.11 1.459% * 0.0976% (0.82 1.0 1.00 0.02 0.02) = 0.002% QG1 VAL 82 - QG1 VAL 73 12.74 +/- 2.67 0.364% * 0.0761% (0.64 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 326 (3.12, 0.90, 63.87 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 3.72, residual support = 57.0: O HA VAL 73 - QG1 VAL 73 2.59 +/- 0.43 99.436% * 99.9722% (0.84 10.0 3.72 57.04) = 100.000% kept HB2 PHE 16 - QG1 VAL 73 15.70 +/- 3.06 0.564% * 0.0278% (0.23 1.0 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 327 (3.11, 3.11, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HA VAL 73 - HA VAL 73 Peak unassigned. Peak 328 (1.61, 3.11, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 329 (0.90, 3.11, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 330 (0.71, 3.11, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 331 (1.61, 1.61, 30.87 ppm): 1 diagonal assignment: * HB VAL 73 - HB VAL 73 (0.54) kept Peak 332 (0.90, 1.61, 30.87 ppm): 6 chemical-shift based assignments, quality = 0.565, support = 3.22, residual support = 57.0: O QG1 VAL 73 - HB VAL 73 2.12 +/- 0.02 98.186% * 99.2610% (0.57 10.0 1.00 3.23 57.04) = 99.997% kept T QD1 LEU 37 - HB VAL 73 14.27 +/- 2.24 0.398% * 0.4054% (0.23 1.0 10.00 0.02 0.02) = 0.002% QG2 VAL 38 - HB VAL 73 12.59 +/- 2.11 0.620% * 0.0863% (0.49 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 39 - HB VAL 73 13.70 +/- 2.44 0.507% * 0.0993% (0.57 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 97 - HB VAL 73 21.97 +/- 5.94 0.208% * 0.0993% (0.57 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - HB VAL 73 44.03 +/-14.94 0.081% * 0.0489% (0.28 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 333 (0.71, 1.61, 30.87 ppm): 6 chemical-shift based assignments, quality = 0.675, support = 3.79, residual support = 57.0: O T QG2 VAL 73 - HB VAL 73 2.12 +/- 0.01 79.765% * 99.5294% (0.68 10.0 10.00 3.79 57.04) = 99.975% kept QD1 ILE 79 - HB VAL 73 6.99 +/- 3.40 16.457% * 0.0998% (0.68 1.0 1.00 0.02 2.38) = 0.021% QG2 VAL 4 - HB VAL 73 8.72 +/- 1.30 1.482% * 0.0998% (0.68 1.0 1.00 0.02 0.02) = 0.002% QG1 VAL 4 - HB VAL 73 8.74 +/- 1.06 1.322% * 0.0989% (0.67 1.0 1.00 0.02 0.02) = 0.002% QD1 LEU 57 - HB VAL 73 10.45 +/- 1.23 0.764% * 0.0998% (0.68 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 82 - HB VAL 73 16.11 +/- 2.36 0.211% * 0.0724% (0.49 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 334 (3.11, 1.61, 30.87 ppm): 2 chemical-shift based assignments, quality = 0.671, support = 3.31, residual support = 57.0: O HA VAL 73 - HB VAL 73 2.88 +/- 0.16 99.548% * 99.9775% (0.67 10.0 3.31 57.04) = 100.000% kept HB2 PHE 16 - HB VAL 73 19.63 +/- 3.20 0.452% * 0.0225% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 335 (0.71, 0.71, 24.39 ppm): 1 diagonal assignment: * QG2 VAL 73 - QG2 VAL 73 (0.96) kept Peak 336 (0.91, 0.71, 24.39 ppm): 6 chemical-shift based assignments, quality = 0.927, support = 4.25, residual support = 57.0: O T QG1 VAL 73 - QG2 VAL 73 2.03 +/- 0.06 96.561% * 99.6605% (0.93 10.0 10.00 4.25 57.04) = 99.997% kept QG1 VAL 39 - QG2 VAL 73 11.10 +/- 2.42 0.932% * 0.0997% (0.93 1.0 1.00 0.02 0.02) = 0.001% QG2 VAL 38 - QG2 VAL 73 10.10 +/- 2.25 1.242% * 0.0596% (0.55 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 97 - QG2 VAL 73 18.36 +/- 5.25 0.468% * 0.0997% (0.93 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 37 - QG2 VAL 73 11.59 +/- 1.97 0.657% * 0.0513% (0.48 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - QG2 VAL 73 36.94 +/-12.66 0.139% * 0.0293% (0.27 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 337 (1.61, 0.71, 24.39 ppm): 12 chemical-shift based assignments, quality = 0.749, support = 3.78, residual support = 56.9: O HB VAL 73 - QG2 VAL 73 2.12 +/- 0.01 84.896% * 93.6321% (0.75 10.0 3.79 57.04) = 99.727% kept HB3 LYS+ 58 - QG2 VAL 73 6.69 +/- 1.16 3.613% * 5.8124% (0.90 1.0 1.03 0.02) = 0.263% kept QG2 THR 10 - QG2 VAL 73 8.28 +/- 2.64 3.242% * 0.0854% (0.68 1.0 0.02 0.02) = 0.003% HG2 LYS+ 34 - QG2 VAL 73 9.41 +/- 2.78 2.316% * 0.0596% (0.48 1.0 0.02 0.02) = 0.002% QD LYS+ 66 - QG2 VAL 73 8.65 +/- 1.24 1.526% * 0.0694% (0.55 1.0 0.02 0.02) = 0.001% HD3 LYS+ 34 - QG2 VAL 73 10.16 +/- 2.53 1.215% * 0.0694% (0.55 1.0 0.02 0.02) = 0.001% HB3 GLN 49 - QG2 VAL 73 9.52 +/- 2.01 1.278% * 0.0645% (0.52 1.0 0.02 0.02) = 0.001% HB3 LEU 37 - QG2 VAL 73 14.27 +/- 2.48 0.349% * 0.1023% (0.82 1.0 0.02 0.02) = 0.000% HB2 ARG+ 47 - QG2 VAL 73 13.11 +/- 2.88 0.541% * 0.0378% (0.30 1.0 0.02 0.02) = 0.000% HB2 LEU 57 - QG2 VAL 73 10.37 +/- 1.31 0.823% * 0.0215% (0.17 1.0 0.02 0.02) = 0.000% QD LYS+ 92 - QG2 VAL 73 19.18 +/- 3.14 0.151% * 0.0242% (0.19 1.0 0.02 0.02) = 0.000% QD LYS+ 120 - QG2 VAL 73 53.03 +/-15.48 0.050% * 0.0215% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 338 (3.11, 0.71, 24.39 ppm): 1 chemical-shift based assignment, quality = 0.879, support = 4.45, residual support = 57.0: O HA VAL 73 - QG2 VAL 73 2.35 +/- 0.29 100.000% *100.0000% (0.88 10.0 4.45 57.04) = 100.000% kept Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 339 (4.30, 4.30, 59.99 ppm): 1 diagonal assignment: * HA VAL 82 - HA VAL 82 (0.83) kept Peak 341 (1.85, 4.30, 59.99 ppm): 13 chemical-shift based assignments, quality = 0.813, support = 2.62, residual support = 20.3: O HB VAL 82 - HA VAL 82 2.54 +/- 0.27 84.457% * 99.4193% (0.81 10.0 2.62 20.32) = 99.994% kept QG2 THR 10 - HA VAL 82 6.18 +/- 0.90 7.082% * 0.0146% (0.12 1.0 0.02 1.16) = 0.001% QB LYS+ 32 - HA VAL 82 11.92 +/- 2.09 0.986% * 0.0994% (0.81 1.0 0.02 0.02) = 0.001% HG3 PRO 17 - HA VAL 82 13.80 +/- 1.65 0.757% * 0.0975% (0.80 1.0 0.02 0.02) = 0.001% HB2 LEU 35 - HA VAL 82 11.18 +/- 2.72 1.999% * 0.0257% (0.21 1.0 0.02 0.02) = 0.001% HB2 LEU 50 - HA VAL 82 13.60 +/- 0.80 0.603% * 0.0787% (0.64 1.0 0.02 0.02) = 0.001% HG LEU 35 - HA VAL 82 11.40 +/- 2.94 1.586% * 0.0257% (0.21 1.0 0.02 0.02) = 0.000% QB GLU- 60 - HA VAL 82 12.05 +/- 1.71 0.939% * 0.0387% (0.32 1.0 0.02 0.02) = 0.000% HG2 LYS+ 32 - HA VAL 82 14.83 +/- 1.70 0.482% * 0.0666% (0.55 1.0 0.02 0.02) = 0.000% HB2 LYS+ 58 - HA VAL 82 18.65 +/- 1.17 0.236% * 0.0666% (0.55 1.0 0.02 0.02) = 0.000% QB GLU- 98 - HA VAL 82 18.40 +/- 4.44 0.464% * 0.0139% (0.11 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA VAL 82 17.64 +/- 1.23 0.288% * 0.0181% (0.15 1.0 0.02 0.02) = 0.000% HB2 LYS+ 69 - HA VAL 82 23.27 +/- 1.11 0.122% * 0.0351% (0.29 1.0 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 343 (1.85, 1.85, 35.72 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HB VAL 82 - HB VAL 82 Peak unassigned. Peak 344 (4.30, 1.85, 35.72 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 346 (2.26, 2.26, 31.51 ppm): 1 diagonal assignment: * HB VAL 84 - HB VAL 84 (0.63) kept Peak 347 (4.16, 2.26, 31.51 ppm): 9 chemical-shift based assignments, quality = 0.624, support = 3.99, residual support = 36.9: O T HA VAL 84 - HB VAL 84 2.51 +/- 0.28 81.061% * 96.5065% (0.63 10.0 10.00 4.00 37.02) = 99.525% kept HA THR 85 - HB VAL 84 5.18 +/- 0.44 12.337% * 2.9781% (0.14 1.0 1.00 2.77 15.81) = 0.467% kept HA GLU- 89 - HB VAL 84 10.58 +/- 2.29 2.070% * 0.0893% (0.58 1.0 1.00 0.02 0.02) = 0.002% HA LEU 37 - HB VAL 84 12.62 +/- 2.77 1.919% * 0.0893% (0.58 1.0 1.00 0.02 0.02) = 0.002% HB THR 14 - HB VAL 84 13.09 +/- 3.01 1.406% * 0.0933% (0.61 1.0 1.00 0.02 0.02) = 0.002% HA GLU- 98 - HB VAL 84 19.55 +/- 6.72 0.956% * 0.0965% (0.63 1.0 1.00 0.02 0.02) = 0.001% HA1 GLY 72 - HB VAL 84 20.02 +/- 2.59 0.205% * 0.0191% (0.12 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 118 - HB VAL 84 59.10 +/-15.58 0.017% * 0.0948% (0.62 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 115 - HB VAL 84 51.46 +/-14.68 0.028% * 0.0330% (0.21 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 348 (4.17, 4.17, 62.90 ppm): 1 diagonal assignment: * HA VAL 84 - HA VAL 84 (0.93) kept Peak 349 (2.26, 4.17, 62.90 ppm): 5 chemical-shift based assignments, quality = 0.958, support = 4.0, residual support = 37.0: O T HB VAL 84 - HA VAL 84 2.51 +/- 0.28 92.522% * 99.7044% (0.96 10.0 10.00 4.00 37.02) = 99.997% kept HB2 GLN 49 - HA VAL 84 11.41 +/- 1.49 1.290% * 0.0990% (0.95 1.0 1.00 0.02 0.02) = 0.001% HG2 MET 46 - HA VAL 84 6.92 +/- 0.83 5.629% * 0.0222% (0.21 1.0 1.00 0.02 46.44) = 0.001% HG2 GLU- 19 - HA VAL 84 19.39 +/- 2.99 0.328% * 0.0764% (0.73 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 22 - HA VAL 84 19.28 +/- 1.68 0.231% * 0.0979% (0.94 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 350 (0.69, 0.69, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QG1 VAL 82 - QG1 VAL 82 Peak unassigned. Peak 351 (1.85, 0.69, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 352 (4.30, 0.69, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 353 (0.84, 0.84, 60.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QG2 VAL 84 - QG2 VAL 84 Peak unassigned. Peak 354 (0.85, 0.85, 63.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QG1 VAL 84 - QG1 VAL 84 Peak unassigned. Peak 355 (2.26, 0.85, 63.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 356 (4.17, 0.85, 63.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 357 (2.26, 0.84, 60.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 358 (4.16, 0.84, 60.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 359 (4.01, 4.01, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HA VAL 97 - HA VAL 97 Peak unassigned. Peak 360 (2.03, 4.01, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 361 (2.03, 2.03, 33.13 ppm): 3 diagonal assignments: * HB VAL 97 - HB VAL 97 (0.93) kept QB LYS+ 99 - QB LYS+ 99 (0.27) kept HB VAL 38 - HB VAL 38 (0.02) kept Peak 362 (0.89, 0.89, 62.58 ppm): 1 diagonal assignment: QG2 VAL 38 - QG2 VAL 38 (0.26) kept Reference assignment not found: QG1 VAL 97 - QG1 VAL 97 Peak 363 (2.03, 0.89, 62.58 ppm): 12 chemical-shift based assignments, quality = 0.229, support = 0.392, residual support = 0.495: QB MET 18 - QG2 VAL 38 7.77 +/- 4.73 20.215% * 51.5136% (0.26 0.48 0.78) = 62.888% kept HG3 GLU- 60 - QG2 VAL 38 10.42 +/- 4.25 17.977% * 19.9603% (0.19 0.26 0.02) = 21.670% kept HB3 LYS+ 34 - QG2 VAL 38 6.84 +/- 1.26 12.944% * 14.3756% (0.12 0.30 0.02) = 11.238% kept HB ILE 79 - QG2 VAL 38 8.32 +/- 3.54 11.172% * 2.1065% (0.26 0.02 0.02) = 1.421% kept QG MET 96 - QG2 VAL 38 17.06 +/- 5.85 7.289% * 1.9273% (0.24 0.02 0.02) = 0.848% kept HB ILE 9 - QG2 VAL 38 9.01 +/- 4.97 13.488% * 0.6633% (0.08 0.02 0.02) = 0.540% kept HG3 MET 46 - QG2 VAL 38 8.58 +/- 2.14 7.726% * 1.1307% (0.14 0.02 0.02) = 0.528% kept HG3 GLN 49 - QG2 VAL 38 9.83 +/- 2.38 3.915% * 1.5605% (0.19 0.02 0.02) = 0.369% kept QB LYS+ 99 - QG2 VAL 38 17.40 +/- 5.98 2.126% * 2.1065% (0.26 0.02 0.02) = 0.270% kept HB VAL 97 - QG2 VAL 38 19.54 +/- 6.51 1.242% * 2.0329% (0.25 0.02 0.02) = 0.153% kept QG MET 102 - QG2 VAL 38 20.65 +/- 6.65 1.710% * 0.4785% (0.06 0.02 0.02) = 0.049% HB VAL 114 - QG2 VAL 38 41.92 +/-13.54 0.194% * 2.1443% (0.26 0.02 0.02) = 0.025% Distance limit 2.72 A violated in 5 structures by 1.24 A, kept. Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 364 (4.00, 0.89, 62.58 ppm): 3 chemical-shift based assignments, quality = 0.25, support = 0.02, residual support = 0.02: HA1 GLY 53 - QG2 VAL 38 15.24 +/- 1.99 50.687% * 40.3987% (0.26 0.02 0.02) = 54.872% kept HA VAL 97 - QG2 VAL 38 19.81 +/- 6.35 34.129% * 41.1234% (0.26 0.02 0.02) = 37.610% kept HA VAL 114 - QG2 VAL 38 42.17 +/-13.73 15.184% * 18.4779% (0.12 0.02 0.02) = 7.519% kept Distance limit 3.18 A violated in 20 structures by 10.54 A, eliminated. Peak unassigned. Peak 365 (4.02, 4.02, 62.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HA VAL 114 - HA VAL 114 Peak unassigned. Peak 366 (2.02, 4.02, 62.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 367 (2.03, 2.03, 33.13 ppm): 2 diagonal assignments: HB VAL 97 - HB VAL 97 (0.93) kept QB LYS+ 99 - QB LYS+ 99 (0.29) kept Reference assignment not found: HB VAL 114 - HB VAL 114 Peak 368 (5.16, 5.16, 53.52 ppm): 1 diagonal assignment: * HA LEU 7 - HA LEU 7 (1.00) kept Peak 369 (1.65, 5.16, 53.52 ppm): 13 chemical-shift based assignments, quality = 0.986, support = 5.02, residual support = 86.3: O HB2 LEU 7 - HA LEU 7 2.83 +/- 0.23 52.163% * 49.3201% (0.99 10.0 5.19 86.41) = 58.734% kept O HG LEU 7 - HA LEU 7 3.32 +/- 0.54 36.930% * 48.7752% (0.98 10.0 4.81 86.41) = 41.122% kept QG2 THR 10 - HA LEU 7 7.05 +/- 0.68 3.843% * 1.5882% (0.58 1.0 1.10 0.02) = 0.139% kept QD LYS+ 99 - HA LEU 7 22.48 +/- 7.48 1.436% * 0.0432% (0.87 1.0 0.02 0.02) = 0.001% HB3 LYS+ 58 - HA LEU 7 12.09 +/- 1.56 0.865% * 0.0498% (1.00 1.0 0.02 0.02) = 0.001% HB2 ARG+ 47 - HA LEU 7 14.20 +/- 2.09 0.618% * 0.0262% (0.53 1.0 0.02 0.02) = 0.000% HB VAL 73 - HA LEU 7 9.08 +/- 1.75 1.996% * 0.0077% (0.15 1.0 0.02 0.02) = 0.000% HG2 LYS+ 34 - HA LEU 7 11.44 +/- 1.56 0.886% * 0.0170% (0.34 1.0 0.02 0.02) = 0.000% HD3 LYS+ 34 - HA LEU 7 12.05 +/- 1.49 0.785% * 0.0138% (0.28 1.0 0.02 0.02) = 0.000% QB LYS+ 118 - HA LEU 7 55.10 +/-17.71 0.172% * 0.0471% (0.95 1.0 0.02 0.02) = 0.000% QD LYS+ 92 - HA LEU 7 20.68 +/- 3.51 0.186% * 0.0342% (0.69 1.0 0.02 0.02) = 0.000% QD LYS+ 119 - HA LEU 7 59.72 +/-18.25 0.057% * 0.0416% (0.84 1.0 0.02 0.02) = 0.000% QD LYS+ 120 - HA LEU 7 62.64 +/-18.41 0.063% * 0.0361% (0.73 1.0 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 370 (1.36, 5.16, 53.52 ppm): 10 chemical-shift based assignments, quality = 0.964, support = 5.71, residual support = 86.0: O HB3 LEU 7 - HA LEU 7 2.46 +/- 0.29 84.474% * 92.2415% (0.97 10.0 5.73 86.41) = 99.459% kept QG2 THR 10 - HA LEU 7 7.05 +/- 0.68 4.589% * 4.8911% (0.93 1.0 1.10 0.02) = 0.286% kept HB2 LYS+ 20 - HA LEU 7 5.98 +/- 0.97 8.033% * 2.4643% (0.76 1.0 0.67 20.05) = 0.253% kept HB3 LEU 35 - HA LEU 7 12.04 +/- 3.34 1.308% * 0.0359% (0.38 1.0 0.02 0.02) = 0.001% HG3 ARG+ 47 - HA LEU 7 15.98 +/- 2.02 0.384% * 0.0947% (0.99 1.0 0.02 0.02) = 0.000% HG LEU 28 - HA LEU 7 14.10 +/- 2.16 0.567% * 0.0541% (0.57 1.0 0.02 0.02) = 0.000% HB3 LEU 28 - HA LEU 7 15.42 +/- 1.84 0.404% * 0.0730% (0.76 1.0 0.02 0.02) = 0.000% QG LYS+ 109 - HA LEU 7 35.45 +/-12.70 0.128% * 0.0947% (0.99 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HA LEU 7 61.68 +/-18.45 0.068% * 0.0359% (0.38 1.0 0.02 0.02) = 0.000% QG LYS+ 119 - HA LEU 7 59.34 +/-18.12 0.046% * 0.0147% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 371 (0.86, 5.16, 53.52 ppm): 12 chemical-shift based assignments, quality = 0.933, support = 4.28, residual support = 41.3: T QD1 LEU 50 - HA LEU 7 5.83 +/- 1.43 16.400% * 77.1000% (0.99 10.00 4.20 21.40) = 64.205% kept QD1 LEU 7 - HA LEU 7 3.63 +/- 0.37 38.794% * 16.2094% (0.87 1.00 4.80 86.41) = 31.930% kept QG2 ILE 9 - HA LEU 7 6.58 +/- 1.73 13.399% * 2.7015% (0.49 1.00 1.43 0.45) = 1.838% kept QD1 ILE 9 - HA LEU 7 6.81 +/- 1.62 10.790% * 2.7854% (0.61 1.00 1.18 0.45) = 1.526% kept QG2 ILE 79 - HA LEU 7 6.16 +/- 1.03 10.230% * 0.9237% (0.22 1.00 1.07 0.14) = 0.480% kept QD1 LEU 68 - HA LEU 7 8.58 +/- 0.98 3.433% * 0.0675% (0.87 1.00 0.02 0.02) = 0.012% QD2 LEU 37 - HA LEU 7 13.43 +/- 1.90 1.011% * 0.0718% (0.92 1.00 0.02 0.02) = 0.004% QG2 VAL 38 - HA LEU 7 10.69 +/- 3.86 3.537% * 0.0136% (0.18 1.00 0.02 0.02) = 0.002% QG2 VAL 39 - HA LEU 7 13.88 +/- 3.00 1.016% * 0.0349% (0.45 1.00 0.02 0.02) = 0.002% QG1 VAL 84 - HA LEU 7 16.45 +/- 1.41 0.472% * 0.0409% (0.53 1.00 0.02 0.02) = 0.001% QG2 VAL 84 - HA LEU 7 14.81 +/- 1.36 0.686% * 0.0194% (0.25 1.00 0.02 0.02) = 0.001% QG1 VAL 114 - HA LEU 7 43.49 +/-14.80 0.233% * 0.0320% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 372 (0.79, 5.16, 53.52 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 4.82, residual support = 86.3: QD2 LEU 7 - HA LEU 7 2.76 +/- 0.62 96.041% * 95.1700% (0.97 4.83 86.41) = 99.866% kept QD2 LEU 28 - HA LEU 7 11.45 +/- 2.23 2.555% * 4.7281% (0.92 0.25 0.02) = 0.132% kept QD2 LEU 61 - HA LEU 7 14.19 +/- 3.13 1.404% * 0.1019% (0.25 0.02 0.02) = 0.002% Distance limit 3.24 A violated in 0 structures by 0.07 A, kept. Peak 373 (1.36, 1.36, 46.40 ppm): 1 diagonal assignment: * HB3 LEU 7 - HB3 LEU 7 (0.50) kept Peak 374 (1.65, 1.65, 46.40 ppm): 1 diagonal assignment: * HB2 LEU 7 - HB2 LEU 7 (0.50) kept Peak 375 (1.06, 1.06, 46.40 ppm): 1 diagonal assignment: * HB3 LEU 50 - HB3 LEU 50 (0.88) kept Peak 376 (1.84, 1.84, 46.40 ppm): 1 diagonal assignment: * HB2 LEU 50 - HB2 LEU 50 (0.88) kept Peak 377 (0.80, 1.36, 46.40 ppm): 3 chemical-shift based assignments, quality = 0.471, support = 4.95, residual support = 86.0: O QD2 LEU 7 - HB3 LEU 7 2.60 +/- 0.46 92.970% * 88.4590% (0.47 10.0 1.00 4.98 86.41) = 99.477% kept T QD2 LEU 28 - HB3 LEU 7 9.80 +/- 2.35 3.749% * 11.4881% (0.49 1.0 10.00 0.25 0.02) = 0.521% kept QD2 LEU 61 - HB3 LEU 7 12.60 +/- 3.17 3.281% * 0.0529% (0.28 1.0 1.00 0.02 0.02) = 0.002% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 378 (0.87, 1.36, 46.40 ppm): 11 chemical-shift based assignments, quality = 0.482, support = 4.64, residual support = 64.5: O QD1 LEU 7 - HB3 LEU 7 2.78 +/- 0.35 46.571% * 48.0963% (0.48 10.0 1.00 4.38 86.41) = 66.610% kept T QD1 LEU 50 - HB3 LEU 7 4.30 +/- 1.39 22.166% * 49.3961% (0.49 1.0 10.00 5.25 21.40) = 32.561% kept QD1 ILE 9 - HB3 LEU 7 6.28 +/- 1.82 14.198% * 1.2216% (0.22 1.0 1.00 1.09 0.45) = 0.516% kept QG2 ILE 9 - HB3 LEU 7 6.15 +/- 1.57 9.195% * 1.1260% (0.17 1.0 1.00 1.32 0.45) = 0.308% kept QD1 LEU 68 - HB3 LEU 7 7.51 +/- 1.19 3.291% * 0.0362% (0.36 1.0 1.00 0.02 0.02) = 0.004% QG2 VAL 38 - HB3 LEU 7 9.74 +/- 3.41 2.207% * 0.0139% (0.14 1.0 1.00 0.02 0.02) = 0.001% QD2 LEU 37 - HB3 LEU 7 12.35 +/- 1.68 0.669% * 0.0399% (0.40 1.0 1.00 0.02 0.02) = 0.001% QG2 VAL 39 - HB3 LEU 7 12.87 +/- 2.70 0.727% * 0.0154% (0.15 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 84 - HB3 LEU 7 15.22 +/- 1.28 0.351% * 0.0187% (0.19 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 84 - HB3 LEU 7 13.56 +/- 1.39 0.514% * 0.0077% (0.08 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - HB3 LEU 7 42.92 +/-14.40 0.110% * 0.0282% (0.28 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 379 (0.87, 1.65, 46.40 ppm): 10 chemical-shift based assignments, quality = 0.49, support = 3.81, residual support = 74.9: O QD1 LEU 7 - HB2 LEU 7 2.29 +/- 0.24 58.045% * 49.7133% (0.49 10.0 1.00 3.77 86.41) = 82.447% kept T QD1 LEU 50 - HB2 LEU 7 4.63 +/- 1.18 12.256% * 48.4051% (0.48 1.0 10.00 4.11 21.40) = 16.951% kept QD1 ILE 9 - HB2 LEU 7 5.88 +/- 1.68 14.664% * 0.9207% (0.19 1.0 1.00 0.98 0.45) = 0.386% kept QG2 ILE 9 - HB2 LEU 7 5.86 +/- 1.46 9.124% * 0.8145% (0.14 1.0 1.00 1.17 0.45) = 0.212% kept QD1 LEU 68 - HB2 LEU 7 7.52 +/- 1.10 2.219% * 0.0324% (0.32 1.0 1.00 0.02 0.02) = 0.002% QG2 VAL 38 - HB2 LEU 7 9.17 +/- 3.76 2.194% * 0.0171% (0.17 1.0 1.00 0.02 0.02) = 0.001% QD2 LEU 37 - HB2 LEU 7 11.74 +/- 2.09 0.647% * 0.0364% (0.36 1.0 1.00 0.02 0.02) = 0.001% QG2 VAL 39 - HB2 LEU 7 12.42 +/- 2.93 0.520% * 0.0125% (0.12 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 84 - HB2 LEU 7 14.87 +/- 1.46 0.249% * 0.0155% (0.15 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - HB2 LEU 7 42.73 +/-14.38 0.082% * 0.0324% (0.32 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 381 (1.36, 1.65, 46.40 ppm): 10 chemical-shift based assignments, quality = 0.493, support = 6.46, residual support = 85.9: O HB3 LEU 7 - HB2 LEU 7 1.75 +/- 0.00 86.484% * 90.1963% (0.49 10.0 6.49 86.41) = 99.308% kept HB2 LYS+ 20 - HB2 LEU 7 4.60 +/- 1.29 8.606% * 4.8302% (0.26 1.0 2.02 20.05) = 0.529% kept QG2 THR 10 - HB2 LEU 7 5.90 +/- 0.82 2.737% * 4.6308% (0.47 1.0 1.08 0.02) = 0.161% kept HG LEU 28 - HB2 LEU 7 12.26 +/- 2.15 0.327% * 0.0729% (0.40 1.0 0.02 0.02) = 0.000% HB3 LEU 35 - HB2 LEU 7 9.75 +/- 3.53 1.249% * 0.0180% (0.10 1.0 0.02 0.02) = 0.000% HG3 ARG+ 47 - HB2 LEU 7 14.16 +/- 1.97 0.252% * 0.0789% (0.43 1.0 0.02 0.02) = 0.000% HB3 LEU 28 - HB2 LEU 7 13.55 +/- 2.03 0.232% * 0.0479% (0.26 1.0 0.02 0.02) = 0.000% QG LYS+ 109 - HB2 LEU 7 34.50 +/-12.49 0.054% * 0.0789% (0.43 1.0 0.02 0.02) = 0.000% QG LYS+ 119 - HB2 LEU 7 58.62 +/-17.64 0.024% * 0.0281% (0.15 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HB2 LEU 7 60.98 +/-17.91 0.035% * 0.0180% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 382 (1.65, 1.36, 46.40 ppm): 13 chemical-shift based assignments, quality = 0.492, support = 6.1, residual support = 86.4: O HB2 LEU 7 - HB3 LEU 7 1.75 +/- 0.00 70.405% * 50.1013% (0.49 10.0 6.49 86.41) = 74.580% kept O HG LEU 7 - HB3 LEU 7 2.57 +/- 0.27 24.263% * 49.5477% (0.49 10.0 4.97 86.41) = 25.418% kept QG2 THR 10 - HB3 LEU 7 6.14 +/- 0.94 2.015% * 0.0294% (0.29 1.0 0.02 0.02) = 0.001% HB3 LYS+ 58 - HB3 LEU 7 10.56 +/- 1.53 0.408% * 0.0505% (0.50 1.0 0.02 0.02) = 0.000% QD LYS+ 99 - HB3 LEU 7 21.57 +/- 6.93 0.323% * 0.0438% (0.43 1.0 0.02 0.02) = 0.000% HG2 LYS+ 34 - HB3 LEU 7 10.10 +/- 2.04 0.622% * 0.0172% (0.17 1.0 0.02 0.02) = 0.000% HB VAL 73 - HB3 LEU 7 7.96 +/- 2.08 1.176% * 0.0078% (0.08 1.0 0.02 0.02) = 0.000% HB2 ARG+ 47 - HB3 LEU 7 12.69 +/- 2.05 0.265% * 0.0266% (0.26 1.0 0.02 0.02) = 0.000% HD3 LYS+ 34 - HB3 LEU 7 10.67 +/- 1.39 0.370% * 0.0141% (0.14 1.0 0.02 0.02) = 0.000% QB LYS+ 118 - HB3 LEU 7 54.58 +/-17.27 0.051% * 0.0478% (0.47 1.0 0.02 0.02) = 0.000% QD LYS+ 92 - HB3 LEU 7 19.87 +/- 3.26 0.069% * 0.0347% (0.34 1.0 0.02 0.02) = 0.000% QD LYS+ 119 - HB3 LEU 7 59.25 +/-17.74 0.016% * 0.0422% (0.42 1.0 0.02 0.02) = 0.000% QD LYS+ 120 - HB3 LEU 7 62.19 +/-17.94 0.016% * 0.0367% (0.36 1.0 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 383 (1.26, 1.06, 46.40 ppm): 9 chemical-shift based assignments, quality = 0.863, support = 4.94, residual support = 71.2: O HG LEU 50 - HB3 LEU 50 2.58 +/- 0.27 46.599% * 46.5145% (0.87 10.0 1.00 5.92 91.88) = 67.611% kept T HG LEU 31 - HB3 LEU 50 4.23 +/- 1.87 21.799% * 46.0006% (0.86 1.0 10.00 2.94 29.00) = 31.279% kept HG13 ILE 79 - HB3 LEU 50 5.50 +/- 1.78 14.598% * 0.9162% (0.50 1.0 1.00 0.69 0.26) = 0.417% kept QG2 THR 10 - HB3 LEU 50 7.38 +/- 1.26 2.675% * 4.5455% (0.62 1.0 1.00 2.72 1.27) = 0.379% kept HB3 LEU 61 - HB3 LEU 50 8.34 +/- 1.82 3.802% * 1.5203% (0.50 1.0 1.00 1.14 8.72) = 0.180% kept HB3 LEU 31 - HB3 LEU 50 5.70 +/- 1.60 9.743% * 0.4388% (0.22 1.0 1.00 0.75 29.00) = 0.133% kept QG LYS+ 99 - HB3 LEU 50 21.13 +/- 5.78 0.171% * 0.0266% (0.50 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 21 - HB3 LEU 50 11.45 +/- 0.98 0.574% * 0.0072% (0.14 1.0 1.00 0.02 0.40) = 0.000% QB ALA 116 - HB3 LEU 50 46.78 +/-14.25 0.038% * 0.0304% (0.57 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 384 (0.86, 1.06, 46.40 ppm): 13 chemical-shift based assignments, quality = 0.857, support = 5.27, residual support = 91.4: O QD1 LEU 50 - HB3 LEU 50 2.95 +/- 0.29 40.648% * 98.3929% (0.86 10.0 1.00 5.29 91.88) = 99.495% kept QG2 ILE 79 - HB3 LEU 50 4.94 +/- 1.68 19.051% * 0.8789% (0.22 1.0 1.00 0.70 0.26) = 0.417% kept T HG LEU 71 - HB3 LEU 50 6.64 +/- 1.45 7.185% * 0.1549% (0.14 1.0 10.00 0.02 0.12) = 0.028% QD1 LEU 7 - HB3 LEU 50 5.56 +/- 1.47 12.553% * 0.0838% (0.73 1.0 1.00 0.02 21.40) = 0.026% QD1 LEU 68 - HB3 LEU 50 6.12 +/- 1.32 9.090% * 0.0900% (0.79 1.0 1.00 0.02 22.07) = 0.020% QG2 ILE 9 - HB3 LEU 50 9.24 +/- 2.16 4.570% * 0.0528% (0.46 1.0 1.00 0.02 0.02) = 0.006% QD1 ILE 9 - HB3 LEU 50 9.32 +/- 2.04 1.987% * 0.0649% (0.57 1.0 1.00 0.02 0.02) = 0.003% QD2 LEU 37 - HB3 LEU 50 11.50 +/- 1.80 1.092% * 0.0950% (0.83 1.0 1.00 0.02 0.02) = 0.003% QG2 VAL 39 - HB3 LEU 50 11.83 +/- 0.98 0.712% * 0.0489% (0.43 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 84 - HB3 LEU 50 13.13 +/- 1.04 0.544% * 0.0568% (0.50 1.0 1.00 0.02 0.02) = 0.001% QG2 VAL 38 - HB3 LEU 50 9.46 +/- 1.73 1.729% * 0.0155% (0.14 1.0 1.00 0.02 0.02) = 0.001% QG2 VAL 84 - HB3 LEU 50 11.64 +/- 0.94 0.792% * 0.0279% (0.24 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 114 - HB3 LEU 50 42.51 +/-13.31 0.047% * 0.0377% (0.33 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 385 (1.26, 1.84, 46.40 ppm): 8 chemical-shift based assignments, quality = 0.859, support = 4.98, residual support = 69.8: O HG LEU 50 - HB2 LEU 50 2.65 +/- 0.23 41.327% * 46.2998% (0.86 10.0 1.00 5.67 91.88) = 65.340% kept T HG LEU 31 - HB2 LEU 50 4.26 +/- 1.75 20.857% * 46.8171% (0.87 1.0 10.00 3.77 29.00) = 33.344% kept QG2 THR 10 - HB2 LEU 50 7.07 +/- 1.26 3.138% * 4.5730% (0.62 1.0 1.00 2.73 1.27) = 0.490% kept HG13 ILE 79 - HB2 LEU 50 4.84 +/- 1.82 18.804% * 0.7484% (0.46 1.0 1.00 0.60 0.26) = 0.481% kept HB3 LEU 31 - HB2 LEU 50 5.73 +/- 1.48 11.418% * 0.5137% (0.20 1.0 1.00 0.98 29.00) = 0.200% kept HB3 LEU 61 - HB2 LEU 50 8.98 +/- 2.52 4.264% * 0.9945% (0.53 1.0 1.00 0.69 8.72) = 0.145% kept QG LYS+ 99 - HB2 LEU 50 21.03 +/- 5.87 0.155% * 0.0249% (0.46 1.0 1.00 0.02 0.02) = 0.000% QB ALA 116 - HB2 LEU 50 46.74 +/-14.08 0.037% * 0.0286% (0.53 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 386 (0.86, 1.84, 46.40 ppm): 12 chemical-shift based assignments, quality = 0.868, support = 5.18, residual support = 91.4: O QD1 LEU 50 - HB2 LEU 50 2.38 +/- 0.45 51.485% * 96.9124% (0.87 10.0 5.20 91.88) = 99.418% kept QG2 ILE 79 - HB2 LEU 50 4.57 +/- 1.61 19.460% * 0.7556% (0.20 1.0 0.69 0.26) = 0.293% kept QD1 LEU 68 - HB2 LEU 50 5.98 +/- 1.47 6.881% * 1.8731% (0.76 1.0 0.44 22.07) = 0.257% kept QD1 LEU 7 - HB2 LEU 50 5.01 +/- 1.70 15.636% * 0.0848% (0.76 1.0 0.02 21.40) = 0.026% QG2 ILE 9 - HB2 LEU 50 8.94 +/- 2.12 2.177% * 0.0476% (0.43 1.0 0.02 0.02) = 0.002% QD1 ILE 9 - HB2 LEU 50 9.02 +/- 2.18 1.310% * 0.0593% (0.53 1.0 0.02 0.02) = 0.002% QD2 LEU 37 - HB2 LEU 50 11.71 +/- 1.28 0.522% * 0.0903% (0.81 1.0 0.02 0.02) = 0.001% QG2 VAL 39 - HB2 LEU 50 12.03 +/- 1.03 0.541% * 0.0438% (0.39 1.0 0.02 0.02) = 0.000% QG1 VAL 84 - HB2 LEU 50 13.33 +/- 1.10 0.438% * 0.0514% (0.46 1.0 0.02 0.02) = 0.000% QG2 VAL 38 - HB2 LEU 50 9.63 +/- 1.66 0.921% * 0.0171% (0.15 1.0 0.02 0.02) = 0.000% QG2 VAL 84 - HB2 LEU 50 11.81 +/- 0.75 0.600% * 0.0244% (0.22 1.0 0.02 0.02) = 0.000% QG1 VAL 114 - HB2 LEU 50 42.49 +/-13.10 0.028% * 0.0402% (0.36 1.0 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 387 (5.22, 1.84, 46.40 ppm): 3 chemical-shift based assignments, quality = 0.858, support = 5.66, residual support = 91.4: O T HA LEU 50 - HB2 LEU 50 2.52 +/- 0.28 95.215% * 80.8418% (0.86 10.0 10.00 5.68 91.88) = 99.468% kept T HA ALA 81 - HB2 LEU 50 9.65 +/- 0.78 1.974% * 15.1630% (0.46 1.0 10.00 0.70 0.02) = 0.387% kept HA TYR 22 - HB2 LEU 50 8.88 +/- 2.01 2.811% * 3.9952% (0.22 1.0 1.00 3.89 13.98) = 0.145% kept Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 388 (5.16, 1.65, 46.40 ppm): 2 chemical-shift based assignments, quality = 0.498, support = 5.19, residual support = 86.4: O T HA LEU 7 - HB2 LEU 7 2.83 +/- 0.23 96.369% * 99.9394% (0.50 10.0 10.00 5.19 86.41) = 99.998% kept HA PHE 51 - HB2 LEU 7 8.95 +/- 0.93 3.631% * 0.0606% (0.30 1.0 1.00 0.02 0.12) = 0.002% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 389 (5.16, 1.36, 46.40 ppm): 2 chemical-shift based assignments, quality = 0.488, support = 5.73, residual support = 86.4: O T HA LEU 7 - HB3 LEU 7 2.46 +/- 0.29 97.091% * 99.9504% (0.49 10.0 10.00 5.73 86.41) = 99.999% kept HA PHE 51 - HB3 LEU 7 8.43 +/- 1.14 2.909% * 0.0496% (0.24 1.0 1.00 0.02 0.12) = 0.001% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 390 (5.22, 1.06, 46.40 ppm): 3 chemical-shift based assignments, quality = 0.861, support = 5.68, residual support = 91.9: O T HA LEU 50 - HB3 LEU 50 2.83 +/- 0.20 93.875% * 99.4410% (0.86 10.0 10.00 5.68 91.88) = 99.985% kept T HA ALA 81 - HB3 LEU 50 9.64 +/- 0.72 2.502% * 0.5337% (0.46 1.0 10.00 0.02 0.02) = 0.014% HA TYR 22 - HB3 LEU 50 9.28 +/- 1.65 3.623% * 0.0253% (0.22 1.0 1.00 0.02 13.98) = 0.001% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 391 (5.22, 5.22, 53.19 ppm): 1 diagonal assignment: * HA LEU 50 - HA LEU 50 (0.99) kept Peak 393 (1.84, 5.22, 53.19 ppm): 13 chemical-shift based assignments, quality = 0.955, support = 5.66, residual support = 91.5: O T HB2 LEU 50 - HA LEU 50 2.52 +/- 0.28 62.748% * 95.5340% (0.96 10.0 10.00 5.68 91.88) = 99.524% kept QG2 THR 10 - HA LEU 50 5.62 +/- 1.07 8.643% * 1.9706% (0.15 1.0 1.00 2.63 1.27) = 0.283% kept HB3 LYS+ 58 - HA LEU 50 6.36 +/- 1.00 6.364% * 1.1154% (0.20 1.0 1.00 1.13 9.25) = 0.118% kept QB LYS+ 32 - HA LEU 50 7.88 +/- 1.95 3.930% * 0.9470% (0.76 1.0 1.00 0.25 4.15) = 0.062% HG LEU 35 - HA LEU 50 7.08 +/- 1.59 4.269% * 0.0482% (0.48 1.0 1.00 0.02 0.54) = 0.003% HB2 LEU 35 - HA LEU 50 7.87 +/- 1.72 3.004% * 0.0482% (0.48 1.0 1.00 0.02 0.54) = 0.002% HG2 LYS+ 32 - HA LEU 50 9.66 +/- 1.53 1.490% * 0.0888% (0.89 1.0 1.00 0.02 4.15) = 0.002% HB2 LYS+ 58 - HA LEU 50 7.51 +/- 1.02 3.236% * 0.0372% (0.37 1.0 1.00 0.02 9.25) = 0.002% QB GLU- 60 - HA LEU 50 7.26 +/- 1.02 3.479% * 0.0173% (0.17 1.0 1.00 0.02 0.24) = 0.001% HG3 PRO 17 - HA LEU 50 12.58 +/- 2.28 0.771% * 0.0719% (0.72 1.0 1.00 0.02 0.02) = 0.001% HB VAL 82 - HA LEU 50 11.98 +/- 0.85 0.660% * 0.0757% (0.76 1.0 1.00 0.02 0.02) = 0.001% HB3 MET 46 - HA LEU 50 11.51 +/- 0.83 0.744% * 0.0306% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 69 - HA LEU 50 12.12 +/- 1.03 0.662% * 0.0153% (0.15 1.0 1.00 0.02 0.67) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 394 (1.26, 5.22, 53.19 ppm): 9 chemical-shift based assignments, quality = 0.96, support = 4.72, residual support = 72.3: O HG LEU 50 - HA LEU 50 3.48 +/- 0.50 33.808% * 46.6749% (0.98 10.0 1.00 5.50 91.88) = 71.359% kept T HG LEU 31 - HA LEU 50 5.73 +/- 1.32 10.965% * 46.1591% (0.97 1.0 10.00 2.95 29.00) = 22.889% kept HG13 ILE 79 - HA LEU 50 3.71 +/- 1.32 35.305% * 2.2350% (0.56 1.0 1.00 1.68 0.26) = 3.568% kept QG2 THR 10 - HA LEU 50 5.62 +/- 1.07 10.365% * 4.3996% (0.71 1.0 1.00 2.63 1.27) = 2.062% kept HB3 LEU 31 - HA LEU 50 7.28 +/- 1.25 5.970% * 0.4403% (0.25 1.0 1.00 0.75 29.00) = 0.119% kept HB3 LEU 61 - HA LEU 50 9.66 +/- 2.07 2.198% * 0.0267% (0.56 1.0 1.00 0.02 8.72) = 0.003% QG LYS+ 21 - HA LEU 50 11.08 +/- 1.01 1.044% * 0.0073% (0.15 1.0 1.00 0.02 0.40) = 0.000% QG LYS+ 99 - HA LEU 50 20.64 +/- 5.58 0.268% * 0.0267% (0.56 1.0 1.00 0.02 0.02) = 0.000% QB ALA 116 - HA LEU 50 46.74 +/-13.96 0.076% * 0.0305% (0.64 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.01 A, kept. Peak 395 (1.05, 5.22, 53.19 ppm): 4 chemical-shift based assignments, quality = 0.954, support = 5.66, residual support = 91.3: O T HB3 LEU 50 - HA LEU 50 2.83 +/- 0.20 75.914% * 94.9910% (0.96 10.0 10.00 5.68 91.88) = 99.338% kept QG2 THR 10 - HA LEU 50 5.62 +/- 1.07 13.086% * 2.4745% (0.19 1.0 1.00 2.63 1.27) = 0.446% kept QB ALA 81 - HA LEU 50 6.81 +/- 0.67 6.230% * 2.4396% (0.48 1.0 1.00 1.02 0.02) = 0.209% kept QD2 LEU 71 - HA LEU 50 7.82 +/- 1.21 4.770% * 0.0950% (0.96 1.0 1.00 0.02 0.12) = 0.006% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 396 (0.87, 5.22, 53.19 ppm): 10 chemical-shift based assignments, quality = 0.973, support = 4.89, residual support = 91.7: QD1 LEU 50 - HA LEU 50 2.72 +/- 0.61 53.203% * 98.0853% (0.97 4.90 91.88) = 99.761% kept QD1 LEU 7 - HA LEU 50 4.86 +/- 1.25 20.558% * 0.4006% (0.97 0.02 21.40) = 0.157% kept QG2 ILE 9 - HA LEU 50 7.55 +/- 2.03 12.247% * 0.1261% (0.31 0.02 0.02) = 0.030% QD1 ILE 9 - HA LEU 50 7.83 +/- 1.81 6.122% * 0.1680% (0.41 0.02 0.02) = 0.020% QD1 LEU 68 - HA LEU 50 7.22 +/- 1.30 3.343% * 0.2807% (0.68 0.02 22.07) = 0.018% QD2 LEU 37 - HA LEU 50 11.78 +/- 1.32 0.837% * 0.3123% (0.76 0.02 0.02) = 0.005% QG2 VAL 38 - HA LEU 50 9.42 +/- 1.49 1.967% * 0.1261% (0.31 0.02 0.02) = 0.005% QG2 VAL 39 - HA LEU 50 11.63 +/- 1.28 0.938% * 0.1136% (0.28 0.02 0.02) = 0.002% QG1 VAL 84 - HA LEU 50 12.62 +/- 1.03 0.665% * 0.1394% (0.34 0.02 0.02) = 0.002% QG1 VAL 114 - HA LEU 50 42.45 +/-13.09 0.119% * 0.2479% (0.60 0.02 0.02) = 0.001% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 398 (0.79, 0.79, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QD2 LEU 7 - QD2 LEU 7 Peak unassigned. Peak 399 (0.79, 1.65, 46.40 ppm): 3 chemical-shift based assignments, quality = 0.497, support = 4.51, residual support = 86.4: O QD2 LEU 7 - HB2 LEU 7 2.85 +/- 0.36 93.411% * 98.9695% (0.50 10.0 1.00 4.52 86.41) = 99.954% kept T QD2 LEU 28 - HB2 LEU 7 9.77 +/- 2.27 4.194% * 0.9897% (0.50 1.0 10.00 0.02 0.02) = 0.045% QD2 LEU 61 - HB2 LEU 7 12.59 +/- 2.79 2.395% * 0.0408% (0.20 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 404 (0.71, 0.84, 59.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 405 (1.45, 0.84, 59.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 406 (1.49, 0.84, 59.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 407 (2.01, 0.84, 59.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 408 (5.53, 0.84, 59.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 409 (3.82, 3.82, 58.69 ppm): 1 diagonal assignment: * HA LEU 31 - HA LEU 31 (0.97) kept Peak 410 (0.33, 3.82, 58.69 ppm): 1 chemical-shift based assignment, quality = 0.817, support = 6.36, residual support = 147.8: T QD2 LEU 31 - HA LEU 31 2.85 +/- 0.60 100.000% *100.0000% (0.82 10.00 6.36 147.79) = 100.000% kept Distance limit 3.32 A violated in 0 structures by 0.06 A, kept. Peak 411 (0.65, 3.82, 58.69 ppm): 3 chemical-shift based assignments, quality = 0.943, support = 6.13, residual support = 147.7: QD1 LEU 31 - HA LEU 31 2.60 +/- 0.71 88.194% * 99.6113% (0.94 6.13 147.79) = 99.975% kept QD1 ILE 48 - HA LEU 31 7.84 +/- 1.05 5.539% * 0.3368% (0.98 0.02 0.02) = 0.021% QB ALA 24 - HA LEU 31 8.45 +/- 1.02 6.267% * 0.0520% (0.15 0.02 0.02) = 0.004% Distance limit 3.83 A violated in 0 structures by 0.01 A, kept. Peak 412 (1.27, 3.82, 58.69 ppm): 10 chemical-shift based assignments, quality = 0.621, support = 4.9, residual support = 137.7: O T HB3 LEU 31 - HA LEU 31 2.50 +/- 0.24 63.406% * 23.7241% (0.51 10.0 10.00 4.99 147.79) = 60.012% kept O HG LEU 31 - HA LEU 31 3.71 +/- 0.30 22.895% * 34.4609% (0.75 10.0 1.00 5.23 147.79) = 31.477% kept T HG LEU 50 - HA LEU 31 6.55 +/- 1.23 5.119% * 41.6256% (0.90 1.0 10.00 2.99 29.00) = 8.501% kept HG13 ILE 79 - HA LEU 31 9.01 +/- 1.94 2.644% * 0.0391% (0.85 1.0 1.00 0.02 0.13) = 0.004% QG2 THR 10 - HA LEU 31 9.48 +/- 2.05 1.931% * 0.0331% (0.72 1.0 1.00 0.02 0.02) = 0.003% QG LYS+ 21 - HA LEU 31 9.11 +/- 1.51 1.808% * 0.0169% (0.37 1.0 1.00 0.02 5.85) = 0.001% HB3 LEU 61 - HA LEU 31 10.55 +/- 2.09 1.304% * 0.0125% (0.27 1.0 1.00 0.02 0.02) = 0.001% QB ALA 116 - HA LEU 31 46.90 +/-15.13 0.370% * 0.0416% (0.90 1.0 1.00 0.02 0.02) = 0.001% QG LYS+ 99 - HA LEU 31 22.28 +/- 7.06 0.313% * 0.0391% (0.85 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 92 - HA LEU 31 20.75 +/- 3.88 0.209% * 0.0070% (0.15 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 413 (2.05, 3.82, 58.69 ppm): 11 chemical-shift based assignments, quality = 0.817, support = 6.3, residual support = 147.8: O T HB2 LEU 31 - HA LEU 31 2.88 +/- 0.22 79.973% * 99.4873% (0.82 10.0 10.00 6.30 147.79) = 99.988% kept HB VAL 38 - HA LEU 31 8.42 +/- 1.71 4.909% * 0.0995% (0.82 1.0 1.00 0.02 0.02) = 0.006% HB ILE 79 - HA LEU 31 9.24 +/- 2.03 7.867% * 0.0184% (0.15 1.0 1.00 0.02 0.13) = 0.002% HG3 GLN 49 - HA LEU 31 11.29 +/- 1.01 1.481% * 0.0771% (0.63 1.0 1.00 0.02 0.19) = 0.001% HB VAL 43 - HA LEU 31 10.61 +/- 1.50 1.910% * 0.0447% (0.37 1.0 1.00 0.02 0.02) = 0.001% QB MET 18 - HA LEU 31 11.65 +/- 1.99 1.821% * 0.0297% (0.24 1.0 1.00 0.02 0.02) = 0.001% HB2 GLN 56 - HA LEU 31 16.67 +/- 1.53 0.441% * 0.1033% (0.85 1.0 1.00 0.02 0.02) = 0.001% QG MET 96 - HA LEU 31 22.48 +/- 5.84 0.539% * 0.0534% (0.44 1.0 1.00 0.02 0.02) = 0.000% HB VAL 97 - HA LEU 31 24.91 +/- 6.83 0.333% * 0.0447% (0.37 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 99 - HA LEU 31 21.96 +/- 6.62 0.532% * 0.0184% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HA LEU 31 50.45 +/-16.85 0.195% * 0.0236% (0.19 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 414 (1.29, 1.29, 40.90 ppm): 1 diagonal assignment: * HB3 LEU 31 - HB3 LEU 31 (0.32) kept Peak 415 (2.06, 2.06, 40.90 ppm): 1 diagonal assignment: * HB2 LEU 31 - HB2 LEU 31 (0.32) kept Peak 416 (0.33, 1.29, 40.90 ppm): 1 chemical-shift based assignment, quality = 0.309, support = 6.33, residual support = 147.8: O T QD2 LEU 31 - HB3 LEU 31 2.99 +/- 0.32 100.000% *100.0000% (0.31 10.0 10.00 6.33 147.79) = 100.000% kept Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 417 (0.65, 1.29, 40.90 ppm): 2 chemical-shift based assignments, quality = 0.313, support = 5.14, residual support = 147.8: O QD1 LEU 31 - HB3 LEU 31 2.44 +/- 0.39 95.771% * 99.8983% (0.31 10.0 5.14 147.79) = 99.996% kept QD1 ILE 48 - HB3 LEU 31 8.31 +/- 1.09 4.229% * 0.1017% (0.32 1.0 0.02 0.02) = 0.004% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 418 (3.82, 1.29, 40.90 ppm): 6 chemical-shift based assignments, quality = 0.313, support = 4.99, residual support = 147.8: O T HA LEU 31 - HB3 LEU 31 2.50 +/- 0.24 95.328% * 99.8017% (0.31 10.0 10.00 4.99 147.79) = 99.998% kept HA1 GLY 64 - HB3 LEU 31 8.39 +/- 1.15 3.838% * 0.0382% (0.12 1.0 1.00 0.02 0.02) = 0.002% HD2 PRO 17 - HB3 LEU 31 18.52 +/- 2.66 0.443% * 0.0178% (0.06 1.0 1.00 0.02 0.02) = 0.000% QB SER 113 - HB3 LEU 31 43.18 +/-14.67 0.086% * 0.0739% (0.23 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 108 - HB3 LEU 31 36.84 +/-13.41 0.108% * 0.0456% (0.14 1.0 1.00 0.02 0.02) = 0.000% QB SER 103 - HB3 LEU 31 25.45 +/- 7.59 0.198% * 0.0227% (0.07 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 419 (3.82, 2.06, 40.90 ppm): 6 chemical-shift based assignments, quality = 0.313, support = 6.25, residual support = 146.6: O T HA LEU 31 - HB2 LEU 31 2.88 +/- 0.22 92.267% * 89.5728% (0.31 10.0 10.00 6.30 147.79) = 99.230% kept T HA1 GLY 64 - HB2 LEU 31 7.62 +/- 0.98 6.251% * 10.2513% (0.19 1.0 10.00 0.37 0.02) = 0.769% kept HD2 PRO 17 - HB2 LEU 31 18.70 +/- 2.75 0.743% * 0.0312% (0.11 1.0 1.00 0.02 0.02) = 0.000% QB SER 113 - HB2 LEU 31 43.12 +/-14.53 0.168% * 0.0844% (0.30 1.0 1.00 0.02 0.02) = 0.000% QB SER 103 - HB2 LEU 31 25.20 +/- 7.45 0.325% * 0.0376% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 108 - HB2 LEU 31 36.68 +/-13.26 0.246% * 0.0228% (0.08 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 420 (1.29, 2.06, 40.90 ppm): 11 chemical-shift based assignments, quality = 0.295, support = 5.25, residual support = 143.4: O HB3 LEU 31 - HB2 LEU 31 1.75 +/- 0.00 58.321% * 67.1286% (0.32 10.0 1.00 5.31 147.79) = 90.158% kept O HG LEU 31 - HB2 LEU 31 2.44 +/- 0.21 22.674% * 11.7563% (0.06 10.0 1.00 5.67 147.79) = 6.139% kept T HG LEU 50 - HB2 LEU 31 4.60 +/- 1.12 7.732% * 20.7191% (0.10 1.0 10.00 3.00 29.00) = 3.689% kept HG13 ILE 79 - HB2 LEU 31 8.23 +/- 2.27 9.182% * 0.0561% (0.27 1.0 1.00 0.02 0.13) = 0.012% HG12 ILE 48 - HB2 LEU 31 8.55 +/- 1.54 0.745% * 0.0461% (0.22 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 10 - HB2 LEU 31 9.36 +/- 1.96 0.612% * 0.0523% (0.25 1.0 1.00 0.02 0.02) = 0.001% QG LYS+ 21 - HB2 LEU 31 10.38 +/- 1.03 0.309% * 0.0648% (0.31 1.0 1.00 0.02 5.85) = 0.000% HB3 LYS+ 21 - HB2 LEU 31 11.26 +/- 1.16 0.248% * 0.0207% (0.10 1.0 1.00 0.02 5.85) = 0.000% QB ALA 116 - HB2 LEU 31 47.07 +/-14.84 0.071% * 0.0513% (0.24 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 99 - HB2 LEU 31 22.13 +/- 6.68 0.061% * 0.0561% (0.27 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 92 - HB2 LEU 31 20.66 +/- 3.79 0.047% * 0.0487% (0.23 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 421 (0.65, 2.06, 40.90 ppm): 2 chemical-shift based assignments, quality = 0.313, support = 5.46, residual support = 147.8: O QD1 LEU 31 - HB2 LEU 31 2.96 +/- 0.30 93.494% * 99.8983% (0.31 10.0 5.46 147.79) = 99.993% kept QD1 ILE 48 - HB2 LEU 31 7.83 +/- 1.04 6.506% * 0.1017% (0.32 1.0 0.02 0.02) = 0.007% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 422 (0.33, 2.06, 40.90 ppm): 1 chemical-shift based assignment, quality = 0.309, support = 6.78, residual support = 147.8: O T QD2 LEU 31 - HB2 LEU 31 2.62 +/- 0.39 100.000% *100.0000% (0.31 10.0 10.00 6.78 147.79) = 100.000% kept Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 423 (1.26, 1.26, 27.31 ppm): 1 diagonal assignment: HG LEU 50 - HG LEU 50 (0.39) kept Reference assignment not found: HG LEU 31 - HG LEU 31 Peak 424 (0.66, 1.26, 27.31 ppm): 2 chemical-shift based assignments, quality = 0.413, support = 2.87, residual support = 28.6: QD1 LEU 31 - HG LEU 50 3.91 +/- 0.69 85.086% * 92.8895% (0.41 2.90 29.00) = 98.676% kept QD1 ILE 48 - HG LEU 50 8.44 +/- 1.24 14.914% * 7.1105% (0.41 0.23 1.62) = 1.324% kept Distance limit 3.18 A violated in 3 structures by 0.75 A, kept. Peak 425 (0.33, 1.26, 27.31 ppm): 1 chemical-shift based assignment, quality = 0.4, support = 3.8, residual support = 29.0: T QD2 LEU 31 - HG LEU 50 3.79 +/- 1.32 100.000% *100.0000% (0.40 10.00 3.80 29.00) = 100.000% kept Distance limit 3.52 A violated in 4 structures by 0.65 A, kept. Peak 426 (2.06, 1.26, 27.31 ppm): 9 chemical-shift based assignments, quality = 0.376, support = 3.07, residual support = 30.4: T HB2 LEU 31 - HG LEU 50 4.60 +/- 1.12 54.201% * 87.5048% (0.38 10.00 3.00 29.00) = 96.223% kept HG3 GLN 49 - HG LEU 50 8.06 +/- 0.87 15.163% * 12.1838% (0.22 1.00 4.89 67.46) = 3.748% kept HB2 GLN 56 - HG LEU 50 10.55 +/- 1.16 6.969% * 0.0897% (0.39 1.00 0.02 0.02) = 0.013% HB VAL 38 - HG LEU 50 11.24 +/- 1.05 4.367% * 0.0875% (0.38 1.00 0.02 0.02) = 0.008% QB MET 18 - HG LEU 50 11.07 +/- 2.20 13.827% * 0.0166% (0.07 1.00 0.02 0.02) = 0.005% HB VAL 43 - HG LEU 50 12.96 +/- 2.01 2.755% * 0.0461% (0.20 1.00 0.02 0.02) = 0.003% QG MET 96 - HG LEU 50 21.62 +/- 5.16 1.242% * 0.0323% (0.14 1.00 0.02 0.02) = 0.001% HB VAL 97 - HG LEU 50 23.91 +/- 5.86 1.128% * 0.0264% (0.12 1.00 0.02 0.02) = 0.001% HB VAL 114 - HG LEU 50 50.50 +/-16.05 0.349% * 0.0128% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 7 structures by 1.07 A, kept. Peak 427 (3.82, 1.26, 27.31 ppm): 6 chemical-shift based assignments, quality = 0.41, support = 2.99, residual support = 29.0: T HA LEU 31 - HG LEU 50 6.55 +/- 1.23 59.687% * 99.4795% (0.41 10.00 2.99 29.00) = 99.893% kept HA1 GLY 64 - HG LEU 50 10.58 +/- 0.93 16.694% * 0.3339% (0.23 1.00 0.12 0.02) = 0.094% HD2 PRO 17 - HG LEU 50 16.12 +/- 2.70 10.214% * 0.0310% (0.13 1.00 0.02 0.02) = 0.005% HA2 GLY 108 - HG LEU 50 36.52 +/-12.98 7.624% * 0.0279% (0.12 1.00 0.02 0.02) = 0.004% QB SER 103 - HG LEU 50 24.83 +/- 7.05 4.550% * 0.0377% (0.16 1.00 0.02 0.02) = 0.003% QB SER 113 - HG LEU 50 43.13 +/-13.95 1.229% * 0.0900% (0.37 1.00 0.02 0.02) = 0.002% Distance limit 4.16 A violated in 14 structures by 2.40 A, kept. Peak 428 (0.66, 0.66, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QD1 LEU 31 - QD1 LEU 31 Peak unassigned. Peak 429 (0.33, 0.66, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 430 (1.26, 0.66, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 431 (2.06, 0.66, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 432 (3.82, 0.66, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 433 (0.33, 0.33, 23.43 ppm): 1 diagonal assignment: * QD2 LEU 31 - QD2 LEU 31 (1.00) kept Peak 434 (0.65, 0.33, 23.43 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 6.48, residual support = 147.8: O QD1 LEU 31 - QD2 LEU 31 2.06 +/- 0.06 91.853% * 99.8714% (0.92 10.0 6.48 147.79) = 99.993% kept QD1 ILE 48 - QD2 LEU 31 5.94 +/- 1.15 5.661% * 0.1072% (0.99 1.0 0.02 0.02) = 0.007% QB ALA 24 - QD2 LEU 31 7.14 +/- 0.70 2.487% * 0.0214% (0.20 1.0 0.02 0.02) = 0.001% Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 435 (1.26, 0.33, 23.43 ppm): 8 chemical-shift based assignments, quality = 0.942, support = 5.08, residual support = 115.8: O HG LEU 31 - QD2 LEU 31 2.11 +/- 0.02 47.489% * 45.1147% (0.99 10.0 1.00 5.48 147.79) = 67.127% kept T HG LEU 50 - QD2 LEU 31 3.79 +/- 1.32 19.237% * 44.6162% (0.98 1.0 10.00 3.80 29.00) = 26.891% kept O T HB3 LEU 31 - QD2 LEU 31 2.99 +/- 0.32 18.801% * 10.1338% (0.22 10.0 10.00 6.33 147.79) = 5.970% kept HG13 ILE 79 - QD2 LEU 31 5.80 +/- 2.09 9.117% * 0.0239% (0.53 1.0 1.00 0.02 0.13) = 0.007% QG2 THR 10 - QD2 LEU 31 6.77 +/- 1.69 2.970% * 0.0322% (0.71 1.0 1.00 0.02 0.02) = 0.003% HB3 LEU 61 - QD2 LEU 31 7.76 +/- 2.05 2.013% * 0.0276% (0.61 1.0 1.00 0.02 0.02) = 0.002% QG LYS+ 99 - QD2 LEU 31 17.87 +/- 5.47 0.213% * 0.0239% (0.53 1.0 1.00 0.02 0.02) = 0.000% QB ALA 116 - QD2 LEU 31 39.09 +/-11.85 0.160% * 0.0276% (0.61 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 436 (2.06, 0.33, 23.43 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 6.78, residual support = 147.8: O T HB2 LEU 31 - QD2 LEU 31 2.62 +/- 0.39 77.563% * 99.6171% (0.95 10.0 10.00 6.78 147.79) = 99.981% kept HB VAL 38 - QD2 LEU 31 6.91 +/- 1.45 6.957% * 0.0996% (0.95 1.0 1.00 0.02 0.02) = 0.009% HG3 GLN 49 - QD2 LEU 31 7.71 +/- 1.36 5.758% * 0.0513% (0.49 1.0 1.00 0.02 0.19) = 0.004% HB VAL 43 - QD2 LEU 31 8.86 +/- 1.54 4.820% * 0.0554% (0.53 1.0 1.00 0.02 0.02) = 0.003% HB2 GLN 56 - QD2 LEU 31 12.02 +/- 1.39 1.119% * 0.1016% (0.97 1.0 1.00 0.02 0.02) = 0.001% QB MET 18 - QD2 LEU 31 9.06 +/- 1.61 2.904% * 0.0162% (0.15 1.0 1.00 0.02 0.02) = 0.001% QG MET 96 - QD2 LEU 31 18.11 +/- 4.30 0.521% * 0.0325% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB VAL 97 - QD2 LEU 31 20.07 +/- 5.13 0.358% * 0.0263% (0.25 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 437 (3.82, 0.33, 23.43 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 6.35, residual support = 147.6: T HA LEU 31 - QD2 LEU 31 2.85 +/- 0.60 89.052% * 98.3112% (0.98 10.00 6.36 147.79) = 99.850% kept HA1 GLY 64 - QD2 LEU 31 7.62 +/- 1.16 8.753% * 1.4957% (0.61 1.00 0.49 0.02) = 0.149% kept HD2 PRO 17 - QD2 LEU 31 14.43 +/- 2.20 0.959% * 0.0342% (0.34 1.00 0.02 0.02) = 0.000% QB SER 113 - QD2 LEU 31 35.77 +/-11.53 0.295% * 0.0926% (0.92 1.00 0.02 0.02) = 0.000% QB SER 103 - QD2 LEU 31 20.53 +/- 5.97 0.588% * 0.0412% (0.41 1.00 0.02 0.02) = 0.000% HA2 GLY 108 - QD2 LEU 31 30.29 +/-10.49 0.353% * 0.0250% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.12 A, kept. Peak 438 (4.27, 4.27, 55.46 ppm): 2 diagonal assignments: * HA LEU 35 - HA LEU 35 (0.68) kept HA LEU 71 - HA LEU 71 (0.37) kept Peak 439 (0.60, 4.27, 55.46 ppm): 6 chemical-shift based assignments, quality = 0.68, support = 5.98, residual support = 211.8: QD1 LEU 35 - HA LEU 35 3.42 +/- 0.63 64.704% * 95.6567% (0.68 6.00 212.55) = 99.643% kept QB ALA 24 - HA LEU 71 9.51 +/- 0.77 4.158% * 3.4416% (0.19 0.79 0.41) = 0.230% kept QD2 LEU 68 - HA LEU 71 6.35 +/- 0.88 14.217% * 0.2446% (0.52 0.02 33.86) = 0.056% QD1 LEU 35 - HA LEU 71 9.15 +/- 1.99 8.912% * 0.2820% (0.60 0.02 0.02) = 0.040% QD2 LEU 68 - HA LEU 35 8.57 +/- 1.72 6.077% * 0.2766% (0.59 0.02 0.02) = 0.027% QB ALA 24 - HA LEU 35 12.27 +/- 1.23 1.933% * 0.0984% (0.21 0.02 0.02) = 0.003% Distance limit 4.04 A violated in 0 structures by 0.01 A, kept. Peak 440 (0.73, 4.27, 55.46 ppm): 16 chemical-shift based assignments, quality = 0.545, support = 6.49, residual support = 212.2: T QD2 LEU 35 - HA LEU 35 2.35 +/- 0.58 44.617% * 97.9273% (0.55 10.00 6.50 212.55) = 99.834% kept QD1 ILE 79 - HA LEU 35 6.67 +/- 2.15 7.659% * 0.3902% (0.26 1.00 0.17 0.02) = 0.068% QD1 LEU 57 - HA LEU 35 9.58 +/- 2.80 5.392% * 0.2419% (0.26 1.00 0.11 0.02) = 0.030% T QD2 LEU 35 - HA LEU 71 10.16 +/- 2.09 1.137% * 0.8662% (0.48 10.00 0.02 0.02) = 0.022% QG2 ILE 48 - HA LEU 35 4.93 +/- 1.88 10.895% * 0.0888% (0.50 1.00 0.02 0.02) = 0.022% QD1 LEU 61 - HA LEU 35 8.50 +/- 2.52 11.115% * 0.0305% (0.17 1.00 0.02 0.11) = 0.008% QD1 LEU 61 - HA LEU 71 8.41 +/- 3.70 9.324% * 0.0270% (0.15 1.00 0.02 0.29) = 0.006% QG2 VAL 73 - HA LEU 71 7.20 +/- 0.72 2.184% * 0.0369% (0.21 1.00 0.02 3.83) = 0.002% QG2 ILE 48 - HA LEU 71 10.30 +/- 2.08 0.937% * 0.0786% (0.44 1.00 0.02 0.02) = 0.002% QG2 VAL 73 - HA LEU 35 9.89 +/- 2.77 1.649% * 0.0417% (0.23 1.00 0.02 0.02) = 0.002% QD1 LEU 57 - HA LEU 71 8.76 +/- 2.15 1.689% * 0.0406% (0.23 1.00 0.02 0.02) = 0.002% QD1 ILE 79 - HA LEU 71 9.94 +/- 2.19 1.503% * 0.0406% (0.23 1.00 0.02 0.02) = 0.001% QG1 VAL 4 - HA LEU 35 11.50 +/- 2.03 0.718% * 0.0548% (0.31 1.00 0.02 0.02) = 0.001% QG2 VAL 4 - HA LEU 35 12.07 +/- 1.69 0.531% * 0.0459% (0.26 1.00 0.02 0.02) = 0.001% QG1 VAL 4 - HA LEU 71 12.84 +/- 0.67 0.339% * 0.0485% (0.27 1.00 0.02 0.02) = 0.000% QG2 VAL 4 - HA LEU 71 13.26 +/- 0.82 0.312% * 0.0406% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.03 A, kept. Peak 441 (1.35, 1.35, 42.52 ppm): 1 diagonal assignment: * HB3 LEU 35 - HB3 LEU 35 (0.58) kept Peak 442 (1.82, 1.82, 42.52 ppm): 1 diagonal assignment: * HB2 LEU 35 - HB2 LEU 35 (1.00) kept Peak 443 (0.73, 1.35, 42.52 ppm): 8 chemical-shift based assignments, quality = 0.733, support = 6.99, residual support = 212.0: O T QD2 LEU 35 - HB3 LEU 35 2.64 +/- 0.32 42.337% * 99.2400% (0.73 10.0 10.00 7.01 212.55) = 99.757% kept QD1 ILE 79 - HB3 LEU 35 6.86 +/- 2.76 12.764% * 0.5346% (0.15 1.0 1.00 0.53 0.02) = 0.162% kept QG2 ILE 48 - HB3 LEU 35 4.15 +/- 2.71 31.622% * 0.0949% (0.70 1.0 1.00 0.02 0.02) = 0.071% QD1 LEU 61 - HB3 LEU 35 7.19 +/- 2.00 5.983% * 0.0461% (0.34 1.0 1.00 0.02 0.11) = 0.007% QD1 LEU 57 - HB3 LEU 35 8.74 +/- 1.89 4.767% * 0.0204% (0.15 1.0 1.00 0.02 0.02) = 0.002% QG2 VAL 73 - HB3 LEU 35 9.79 +/- 3.06 1.570% * 0.0180% (0.13 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 4 - HB3 LEU 35 12.18 +/- 1.58 0.515% * 0.0256% (0.19 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 4 - HB3 LEU 35 12.80 +/- 1.33 0.443% * 0.0204% (0.15 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 444 (0.60, 1.35, 42.52 ppm): 3 chemical-shift based assignments, quality = 0.755, support = 6.31, residual support = 212.5: O QD1 LEU 35 - HB3 LEU 35 2.57 +/- 0.44 94.655% * 99.8815% (0.75 10.0 6.31 212.55) = 99.996% kept QD2 LEU 68 - HB3 LEU 35 8.42 +/- 1.82 4.158% * 0.0807% (0.61 1.0 0.02 0.02) = 0.004% QB ALA 24 - HB3 LEU 35 12.47 +/- 1.39 1.187% * 0.0378% (0.29 1.0 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 445 (1.82, 1.35, 42.52 ppm): 10 chemical-shift based assignments, quality = 0.757, support = 6.56, residual support = 209.9: O T HB2 LEU 35 - HB3 LEU 35 1.75 +/- 0.00 57.315% * 35.5676% (0.76 10.0 10.00 6.69 212.55) = 74.934% kept O T HG LEU 35 - HB3 LEU 35 2.69 +/- 0.32 18.001% * 35.5676% (0.76 10.0 10.00 6.40 212.55) = 23.535% kept T HG2 LYS+ 32 - HB3 LEU 35 6.59 +/- 0.95 1.335% * 28.5437% (0.61 1.0 10.00 2.84 41.41) = 1.400% kept QG2 THR 10 - HB3 LEU 35 7.08 +/- 3.88 14.607% * 0.2363% (0.13 1.0 1.00 0.75 0.71) = 0.127% kept HB3 MET 46 - HB3 LEU 35 7.89 +/- 2.33 1.715% * 0.0329% (0.70 1.0 1.00 0.02 0.02) = 0.002% QB LYS+ 32 - HB3 LEU 35 4.68 +/- 1.04 5.465% * 0.0062% (0.13 1.0 1.00 0.02 41.41) = 0.001% HB2 LEU 50 - HB3 LEU 35 7.88 +/- 1.34 0.813% * 0.0245% (0.52 1.0 1.00 0.02 0.54) = 0.001% HB3 LYS+ 58 - HB3 LEU 35 11.59 +/- 1.78 0.278% * 0.0094% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB VAL 82 - HB3 LEU 35 11.16 +/- 2.55 0.362% * 0.0062% (0.13 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 17 - HB3 LEU 35 16.40 +/- 4.30 0.110% * 0.0055% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 446 (1.35, 1.82, 42.52 ppm): 11 chemical-shift based assignments, quality = 0.725, support = 6.65, residual support = 210.9: O HB3 LEU 35 - HB2 LEU 35 1.75 +/- 0.00 76.749% * 91.9248% (0.72 10.0 6.69 212.55) = 99.217% kept QG2 THR 10 - HB2 LEU 35 7.43 +/- 3.55 7.409% * 7.3002% (0.91 1.0 1.26 0.71) = 0.761% kept HB2 LYS+ 20 - HB2 LEU 35 8.67 +/- 3.54 9.947% * 0.1255% (0.99 1.0 0.02 0.02) = 0.018% HB3 LEU 28 - HB2 LEU 35 9.19 +/- 1.33 0.690% * 0.1255% (0.99 1.0 0.02 0.28) = 0.001% HG2 LYS+ 20 - HB2 LEU 35 8.13 +/- 3.31 2.033% * 0.0391% (0.31 1.0 0.02 0.02) = 0.001% HB3 LEU 7 - HB2 LEU 35 10.08 +/- 3.33 0.911% * 0.0870% (0.68 1.0 0.02 0.02) = 0.001% HG3 ARG+ 47 - HB2 LEU 35 11.35 +/- 2.30 0.522% * 0.1135% (0.89 1.0 0.02 0.02) = 0.001% HG LEU 28 - HB2 LEU 35 8.33 +/- 1.44 1.331% * 0.0316% (0.25 1.0 0.02 0.28) = 0.001% HG3 LYS+ 58 - HB2 LEU 35 11.90 +/- 1.60 0.316% * 0.0475% (0.37 1.0 0.02 0.02) = 0.000% QG LYS+ 109 - HB2 LEU 35 33.36 +/-12.06 0.070% * 0.1135% (0.89 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HB2 LEU 35 60.56 +/-16.51 0.023% * 0.0919% (0.72 1.0 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 447 (0.73, 1.82, 42.52 ppm): 8 chemical-shift based assignments, quality = 0.958, support = 6.75, residual support = 211.2: O T QD2 LEU 35 - HB2 LEU 35 3.02 +/- 0.33 35.760% * 98.2652% (0.96 10.0 10.00 6.79 212.55) = 99.386% kept QD1 LEU 61 - HB2 LEU 35 7.21 +/- 2.04 11.796% * 1.1623% (0.45 1.0 1.00 0.51 0.11) = 0.388% kept QD1 ILE 79 - HB2 LEU 35 6.74 +/- 2.61 12.644% * 0.3950% (0.20 1.0 1.00 0.39 0.02) = 0.141% kept QG2 ILE 48 - HB2 LEU 35 4.26 +/- 2.69 29.952% * 0.0940% (0.92 1.0 1.00 0.02 0.02) = 0.080% QD1 LEU 57 - HB2 LEU 35 8.91 +/- 2.17 5.592% * 0.0202% (0.20 1.0 1.00 0.02 0.02) = 0.003% QG2 VAL 73 - HB2 LEU 35 9.46 +/- 3.10 3.007% * 0.0178% (0.17 1.0 1.00 0.02 0.02) = 0.002% QG1 VAL 4 - HB2 LEU 35 11.66 +/- 2.01 0.730% * 0.0254% (0.25 1.0 1.00 0.02 0.02) = 0.001% QG2 VAL 4 - HB2 LEU 35 12.34 +/- 1.35 0.519% * 0.0202% (0.20 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 448 (0.60, 1.82, 42.52 ppm): 3 chemical-shift based assignments, quality = 0.988, support = 6.09, residual support = 212.5: O QD1 LEU 35 - HB2 LEU 35 2.39 +/- 0.26 94.868% * 99.8815% (0.99 10.0 6.09 212.55) = 99.996% kept QD2 LEU 68 - HB2 LEU 35 7.91 +/- 2.06 4.183% * 0.0807% (0.80 1.0 0.02 0.02) = 0.004% QB ALA 24 - HB2 LEU 35 11.97 +/- 1.51 0.949% * 0.0378% (0.37 1.0 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 449 (4.27, 1.35, 42.52 ppm): 8 chemical-shift based assignments, quality = 0.761, support = 6.3, residual support = 212.5: O T HA LEU 35 - HB3 LEU 35 2.74 +/- 0.25 74.115% * 99.1127% (0.76 10.0 10.00 6.30 212.55) = 99.972% kept T HA LEU 71 - HB3 LEU 35 12.68 +/- 2.30 1.736% * 0.6011% (0.46 1.0 10.00 0.02 0.02) = 0.014% HB THR 62 - HB3 LEU 35 9.52 +/- 2.92 5.922% * 0.0957% (0.73 1.0 1.00 0.02 0.02) = 0.008% HB2 SER 27 - HB3 LEU 35 11.71 +/- 2.58 16.681% * 0.0247% (0.19 1.0 1.00 0.02 0.02) = 0.006% HA MET 26 - HB3 LEU 35 13.86 +/- 2.42 0.847% * 0.0247% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 94 - HB3 LEU 35 21.04 +/- 6.70 0.420% * 0.0247% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA THR 111 - HB3 LEU 35 42.82 +/-14.47 0.120% * 0.0681% (0.52 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 109 - HB3 LEU 35 37.91 +/-13.22 0.160% * 0.0482% (0.37 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 450 (4.27, 1.82, 42.52 ppm): 8 chemical-shift based assignments, quality = 0.996, support = 6.2, residual support = 212.2: O T HA LEU 35 - HB2 LEU 35 2.73 +/- 0.25 76.388% * 96.8264% (1.00 10.0 10.00 6.21 212.55) = 99.819% kept HB THR 62 - HB2 LEU 35 9.55 +/- 2.65 4.862% * 2.4003% (0.96 1.0 1.00 0.51 0.02) = 0.158% kept T HA LEU 71 - HB2 LEU 35 12.31 +/- 2.18 2.223% * 0.5873% (0.60 1.0 10.00 0.02 0.02) = 0.018% HB2 SER 27 - HB2 LEU 35 11.09 +/- 2.20 14.950% * 0.0241% (0.25 1.0 1.00 0.02 0.02) = 0.005% HA MET 26 - HB2 LEU 35 13.11 +/- 2.22 0.917% * 0.0241% (0.25 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 94 - HB2 LEU 35 21.43 +/- 6.62 0.434% * 0.0241% (0.25 1.0 1.00 0.02 0.02) = 0.000% HA THR 111 - HB2 LEU 35 42.73 +/-14.52 0.097% * 0.0665% (0.68 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 109 - HB2 LEU 35 37.84 +/-13.21 0.128% * 0.0471% (0.48 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 454 (1.82, 1.82, 26.34 ppm): 2 diagonal assignments: * HG LEU 35 - HG LEU 35 (0.82) kept HG2 LYS+ 32 - HG2 LYS+ 32 (0.10) kept Peak 455 (0.73, 1.82, 26.34 ppm): 16 chemical-shift based assignments, quality = 0.679, support = 6.29, residual support = 208.8: O T QD2 LEU 35 - HG LEU 35 2.11 +/- 0.01 44.521% * 84.2022% (0.69 10.0 10.00 6.38 212.55) = 97.982% kept T QD2 LEU 35 - HG2 LYS+ 32 6.07 +/- 1.42 3.423% * 13.6153% (0.11 1.0 10.00 2.69 41.41) = 1.218% kept QG2 ILE 48 - HG LEU 35 4.12 +/- 2.83 24.988% * 0.9927% (0.63 1.0 1.00 0.26 0.02) = 0.648% kept QD1 ILE 79 - HG LEU 35 6.30 +/- 2.69 5.575% * 0.9750% (0.28 1.0 1.00 0.57 0.02) = 0.142% kept QD1 LEU 57 - HG LEU 35 8.37 +/- 2.19 2.731% * 0.0344% (0.28 1.0 1.00 0.02 0.02) = 0.002% QD1 LEU 61 - HG LEU 35 6.87 +/- 1.96 2.928% * 0.0280% (0.23 1.0 1.00 0.02 0.11) = 0.002% QG2 ILE 48 - HG2 LYS+ 32 5.64 +/- 2.58 5.382% * 0.0125% (0.10 1.0 1.00 0.02 0.02) = 0.002% QG2 VAL 73 - HG LEU 35 9.02 +/- 2.91 1.942% * 0.0311% (0.25 1.0 1.00 0.02 0.02) = 0.002% QD1 ILE 79 - HG2 LYS+ 32 8.84 +/- 2.92 4.315% * 0.0056% (0.05 1.0 1.00 0.02 0.12) = 0.001% QG1 VAL 4 - HG LEU 35 11.69 +/- 1.83 0.329% * 0.0414% (0.34 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 4 - HG LEU 35 12.26 +/- 1.89 0.347% * 0.0344% (0.28 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 61 - HG2 LYS+ 32 7.77 +/- 1.42 1.432% * 0.0045% (0.04 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 73 - HG2 LYS+ 32 9.62 +/- 1.75 0.760% * 0.0050% (0.04 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 57 - HG2 LYS+ 32 10.17 +/- 1.70 0.609% * 0.0056% (0.05 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 4 - HG2 LYS+ 32 11.22 +/- 1.65 0.377% * 0.0067% (0.05 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 4 - HG2 LYS+ 32 12.14 +/- 1.63 0.341% * 0.0056% (0.05 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 456 (0.60, 1.82, 26.34 ppm): 6 chemical-shift based assignments, quality = 0.821, support = 5.6, residual support = 212.3: O QD1 LEU 35 - HG LEU 35 2.11 +/- 0.02 82.464% * 98.2859% (0.82 10.0 5.61 212.55) = 99.843% kept QD1 LEU 35 - HG2 LYS+ 32 5.41 +/- 1.05 7.861% * 1.5799% (0.13 1.0 1.99 41.41) = 0.153% kept QD2 LEU 68 - HG LEU 35 7.42 +/- 1.92 2.914% * 0.0853% (0.71 1.0 0.02 0.02) = 0.003% QD2 LEU 68 - HG2 LYS+ 32 7.04 +/- 2.34 5.540% * 0.0138% (0.12 1.0 0.02 0.20) = 0.001% QB ALA 24 - HG LEU 35 11.63 +/- 1.55 0.588% * 0.0303% (0.25 1.0 0.02 0.02) = 0.000% QB ALA 24 - HG2 LYS+ 32 11.30 +/- 1.07 0.632% * 0.0049% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 457 (1.34, 1.82, 26.34 ppm): 20 chemical-shift based assignments, quality = 0.776, support = 6.31, residual support = 209.3: O HB3 LEU 35 - HG LEU 35 2.69 +/- 0.32 46.364% * 91.4945% (0.78 10.0 6.40 212.55) = 98.449% kept QG2 THR 10 - HG LEU 35 7.06 +/- 3.39 14.475% * 3.4221% (0.74 1.0 0.78 0.71) = 1.150% kept HB3 LEU 35 - HG2 LYS+ 32 6.59 +/- 0.95 4.206% * 2.1026% (0.13 1.0 2.84 41.41) = 0.205% kept HB3 LEU 28 - HG LEU 35 8.84 +/- 1.89 2.871% * 2.4115% (0.78 1.0 0.53 0.28) = 0.161% kept HB2 LYS+ 20 - HG LEU 35 8.58 +/- 3.63 7.568% * 0.0915% (0.78 1.0 0.02 0.02) = 0.016% HG2 LYS+ 20 - HG LEU 35 8.15 +/- 3.58 6.718% * 0.0548% (0.47 1.0 0.02 0.02) = 0.009% HB3 LEU 7 - HG LEU 35 9.46 +/- 3.50 4.927% * 0.0398% (0.34 1.0 0.02 0.02) = 0.005% HB3 LEU 28 - HG2 LYS+ 32 5.90 +/- 1.46 6.007% * 0.0148% (0.13 1.0 0.02 5.47) = 0.002% HG3 ARG+ 47 - HG LEU 35 11.39 +/- 2.21 0.961% * 0.0626% (0.53 1.0 0.02 0.02) = 0.001% HG3 LYS+ 58 - HG LEU 35 10.95 +/- 1.75 0.958% * 0.0626% (0.53 1.0 0.02 0.02) = 0.001% QG2 THR 10 - HG2 LYS+ 32 10.69 +/- 2.49 1.258% * 0.0141% (0.12 1.0 0.02 0.02) = 0.000% HB2 LYS+ 20 - HG2 LYS+ 32 12.07 +/- 1.87 0.601% * 0.0148% (0.13 1.0 0.02 0.02) = 0.000% HG3 LYS+ 58 - HG2 LYS+ 32 12.15 +/- 1.89 0.721% * 0.0101% (0.09 1.0 0.02 0.02) = 0.000% QG LYS+ 109 - HG LEU 35 33.48 +/-11.88 0.098% * 0.0626% (0.53 1.0 0.02 0.02) = 0.000% HG2 LYS+ 20 - HG2 LYS+ 32 11.73 +/- 1.81 0.674% * 0.0089% (0.08 1.0 0.02 0.02) = 0.000% HG3 ARG+ 47 - HG2 LYS+ 32 13.18 +/- 1.82 0.537% * 0.0101% (0.09 1.0 0.02 0.02) = 0.000% HB3 LEU 7 - HG2 LYS+ 32 12.55 +/- 2.54 0.778% * 0.0064% (0.05 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HG LEU 35 60.57 +/-16.50 0.029% * 0.0915% (0.78 1.0 0.02 0.02) = 0.000% QG LYS+ 109 - HG2 LYS+ 32 33.46 +/-12.66 0.230% * 0.0101% (0.09 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HG2 LYS+ 32 60.92 +/-16.60 0.018% * 0.0148% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 458 (4.27, 1.82, 26.34 ppm): 16 chemical-shift based assignments, quality = 0.793, support = 5.73, residual support = 211.9: O T HA LEU 35 - HG LEU 35 3.26 +/- 0.50 48.441% * 97.1239% (0.79 10.0 10.00 5.74 212.55) = 99.690% kept HB THR 62 - HG LEU 35 9.58 +/- 2.87 4.594% * 1.8575% (0.71 1.0 1.00 0.43 0.02) = 0.181% kept T HA LEU 71 - HG LEU 35 11.44 +/- 2.58 7.230% * 0.7691% (0.63 1.0 10.00 0.02 0.02) = 0.118% kept HB2 SER 27 - HG LEU 35 11.12 +/- 2.53 11.682% * 0.0155% (0.13 1.0 1.00 0.02 0.02) = 0.004% HB THR 62 - HG2 LYS+ 32 8.26 +/- 2.28 11.015% * 0.0141% (0.12 1.0 1.00 0.02 0.02) = 0.003% HA LEU 35 - HG2 LYS+ 32 7.90 +/- 0.54 3.792% * 0.0157% (0.13 1.0 1.00 0.02 41.41) = 0.001% HA MET 26 - HG LEU 35 13.06 +/- 2.55 1.440% * 0.0378% (0.31 1.0 1.00 0.02 0.02) = 0.001% HA LEU 71 - HG2 LYS+ 32 10.90 +/- 1.11 1.610% * 0.0124% (0.10 1.0 1.00 0.02 0.22) = 0.000% HA GLU- 94 - HG LEU 35 21.41 +/- 6.48 0.502% * 0.0378% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 27 - HG2 LYS+ 32 7.00 +/- 0.68 6.516% * 0.0025% (0.02 1.0 1.00 0.02 0.26) = 0.000% HA MET 26 - HG2 LYS+ 32 10.34 +/- 1.44 2.033% * 0.0061% (0.05 1.0 1.00 0.02 0.47) = 0.000% HA THR 111 - HG LEU 35 42.86 +/-14.39 0.122% * 0.0529% (0.43 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 109 - HG LEU 35 37.99 +/-13.02 0.158% * 0.0343% (0.28 1.0 1.00 0.02 0.02) = 0.000% HA THR 111 - HG2 LYS+ 32 42.77 +/-15.12 0.249% * 0.0086% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 109 - HG2 LYS+ 32 37.92 +/-13.82 0.354% * 0.0056% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 94 - HG2 LYS+ 32 23.30 +/- 6.49 0.261% * 0.0061% (0.05 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 459 (0.60, 0.60, 26.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QD1 LEU 35 - QD1 LEU 35 Peak unassigned. Peak 460 (0.73, 0.60, 26.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 461 (1.82, 0.60, 26.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 462 (1.34, 0.60, 26.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 463 (4.27, 0.60, 26.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 464 (0.74, 0.74, 22.78 ppm): 1 diagonal assignment: * QD2 LEU 35 - QD2 LEU 35 (1.00) kept Peak 465 (0.60, 0.74, 22.78 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 6.51, residual support = 212.5: O QD1 LEU 35 - QD2 LEU 35 2.05 +/- 0.06 94.072% * 99.8815% (0.99 10.0 6.51 212.55) = 99.995% kept QD2 LEU 68 - QD2 LEU 35 6.38 +/- 1.54 4.914% * 0.0807% (0.80 1.0 0.02 0.02) = 0.004% QB ALA 24 - QD2 LEU 35 9.76 +/- 1.19 1.014% * 0.0378% (0.38 1.0 0.02 0.02) = 0.000% Distance limit 2.57 A violated in 0 structures by 0.00 A, kept. Peak 466 (1.35, 0.74, 22.78 ppm): 11 chemical-shift based assignments, quality = 0.775, support = 6.67, residual support = 196.2: O HB3 LEU 35 - QD2 LEU 35 2.64 +/- 0.32 37.736% * 85.3007% (0.76 10.0 7.01 212.55) = 92.296% kept QG2 THR 10 - QD2 LEU 35 5.28 +/- 2.71 18.983% * 14.0166% (0.92 1.0 2.74 0.71) = 7.629% kept HB2 LYS+ 20 - QD2 LEU 35 6.28 +/- 2.84 6.852% * 0.1114% (1.00 1.0 0.02 0.02) = 0.022% HB3 LEU 7 - QD2 LEU 35 7.36 +/- 2.88 7.907% * 0.0722% (0.65 1.0 0.02 0.02) = 0.016% HG2 LYS+ 20 - QD2 LEU 35 5.87 +/- 2.91 11.301% * 0.0381% (0.34 1.0 0.02 0.02) = 0.012% HB3 LEU 28 - QD2 LEU 35 8.23 +/- 1.89 3.402% * 0.1114% (1.00 1.0 0.02 0.28) = 0.011% HG LEU 28 - QD2 LEU 35 7.35 +/- 1.89 11.192% * 0.0248% (0.22 1.0 0.02 0.28) = 0.008% HG3 ARG+ 47 - QD2 LEU 35 9.33 +/- 1.27 1.101% * 0.0968% (0.87 1.0 0.02 0.02) = 0.003% HG3 LYS+ 58 - QD2 LEU 35 9.32 +/- 1.73 1.276% * 0.0459% (0.41 1.0 0.02 0.02) = 0.002% QG LYS+ 109 - QD2 LEU 35 27.87 +/- 9.78 0.181% * 0.0968% (0.87 1.0 0.02 0.02) = 0.001% QG LYS+ 120 - QD2 LEU 35 50.33 +/-13.79 0.069% * 0.0853% (0.76 1.0 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 467 (1.82, 0.74, 22.78 ppm): 7 chemical-shift based assignments, quality = 0.962, support = 6.33, residual support = 204.7: O T HG LEU 35 - QD2 LEU 35 2.11 +/- 0.01 49.779% * 36.9698% (0.98 10.0 10.00 6.38 212.55) = 69.436% kept O T HB2 LEU 35 - QD2 LEU 35 3.02 +/- 0.33 18.752% * 36.9698% (0.98 10.0 10.00 6.79 212.55) = 26.157% kept T HG2 LYS+ 32 - QD2 LEU 35 6.07 +/- 1.42 3.935% * 24.3991% (0.65 1.0 10.00 2.69 41.41) = 3.623% kept QG2 THR 10 - QD2 LEU 35 5.28 +/- 2.71 18.332% * 0.9475% (0.18 1.0 1.00 2.74 0.71) = 0.655% kept HB2 LEU 50 - QD2 LEU 35 5.73 +/- 1.45 4.962% * 0.6659% (0.53 1.0 1.00 0.67 0.54) = 0.125% kept HB3 MET 46 - QD2 LEU 35 7.07 +/- 1.71 2.593% * 0.0374% (0.99 1.0 1.00 0.02 0.02) = 0.004% HB3 LYS+ 58 - QD2 LEU 35 9.10 +/- 1.99 1.646% * 0.0106% (0.28 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 468 (4.26, 0.74, 22.78 ppm): 8 chemical-shift based assignments, quality = 0.897, support = 6.5, residual support = 212.5: T HA LEU 35 - QD2 LEU 35 2.35 +/- 0.58 87.129% * 98.7589% (0.90 10.00 6.50 212.55) = 99.964% kept T HA LEU 71 - QD2 LEU 35 10.16 +/- 2.09 2.474% * 0.9552% (0.87 10.00 0.02 0.02) = 0.027% HB THR 62 - QD2 LEU 35 8.87 +/- 2.48 5.887% * 0.0842% (0.76 1.00 0.02 0.02) = 0.006% HA MET 26 - QD2 LEU 35 11.39 +/- 2.27 3.234% * 0.0536% (0.49 1.00 0.02 0.02) = 0.002% HA GLU- 94 - QD2 LEU 35 17.48 +/- 5.13 0.730% * 0.0536% (0.49 1.00 0.02 0.02) = 0.000% HA THR 111 - QD2 LEU 35 35.63 +/-11.90 0.122% * 0.0453% (0.41 1.00 0.02 0.02) = 0.000% HA GLU- 101 - QD2 LEU 35 20.78 +/- 5.50 0.243% * 0.0218% (0.20 1.00 0.02 0.02) = 0.000% HA LYS+ 109 - QD2 LEU 35 31.61 +/-10.72 0.180% * 0.0275% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.05 A, kept. Peak 469 (4.17, 4.17, 57.08 ppm): 2 diagonal assignments: HA GLU- 89 - HA GLU- 89 (0.93) kept * HA LEU 37 - HA LEU 37 (0.81) kept Peak 471 (0.86, 4.17, 57.08 ppm): 24 chemical-shift based assignments, quality = 0.83, support = 6.96, residual support = 226.5: T QD2 LEU 37 - HA LEU 37 2.68 +/- 0.63 57.679% * 93.1628% (0.83 10.00 7.00 227.94) = 99.296% kept QG2 VAL 39 - HA LEU 37 6.05 +/- 0.55 7.785% * 4.4692% (0.54 1.00 1.48 25.91) = 0.643% kept T QD2 LEU 37 - HA GLU- 89 14.73 +/- 3.01 1.111% * 1.0774% (0.96 10.00 0.02 0.02) = 0.022% QG2 ILE 9 - HA GLU- 89 10.39 +/- 3.09 4.244% * 0.0742% (0.66 1.00 0.02 0.02) = 0.006% QG2 VAL 39 - HA GLU- 89 11.82 +/- 5.40 4.176% * 0.0699% (0.62 1.00 0.02 0.02) = 0.005% QG1 VAL 84 - HA GLU- 89 9.37 +/- 1.98 3.041% * 0.0784% (0.70 1.00 0.02 0.02) = 0.004% QG2 VAL 84 - HA GLU- 89 8.45 +/- 1.98 5.122% * 0.0444% (0.40 1.00 0.02 0.02) = 0.004% QD1 ILE 9 - HA LEU 37 10.82 +/- 2.37 1.970% * 0.0748% (0.67 1.00 0.02 0.02) = 0.003% QG1 VAL 84 - HA LEU 37 10.64 +/- 2.15 2.067% * 0.0678% (0.61 1.00 0.02 0.02) = 0.003% QD1 ILE 9 - HA GLU- 89 10.68 +/- 2.14 1.587% * 0.0865% (0.77 1.00 0.02 0.02) = 0.003% QG2 ILE 9 - HA LEU 37 11.48 +/- 2.69 1.771% * 0.0641% (0.57 1.00 0.02 0.02) = 0.002% QG2 VAL 84 - HA LEU 37 10.19 +/- 1.96 2.367% * 0.0384% (0.34 1.00 0.02 0.02) = 0.002% QD1 LEU 50 - HA LEU 37 12.35 +/- 0.89 0.785% * 0.0837% (0.75 1.00 0.02 0.02) = 0.001% QD1 LEU 68 - HA LEU 37 13.56 +/- 1.72 0.703% * 0.0915% (0.82 1.00 0.02 0.02) = 0.001% QG2 ILE 79 - HA LEU 37 9.97 +/- 1.25 1.621% * 0.0350% (0.31 1.00 0.02 0.02) = 0.001% QD1 LEU 7 - HA LEU 37 12.70 +/- 1.40 0.802% * 0.0641% (0.57 1.00 0.02 0.02) = 0.001% QD1 LEU 50 - HA GLU- 89 15.78 +/- 1.96 0.450% * 0.0968% (0.87 1.00 0.02 0.02) = 0.001% QG2 ILE 79 - HA GLU- 89 12.16 +/- 1.84 1.048% * 0.0405% (0.36 1.00 0.02 0.02) = 0.001% QD1 LEU 7 - HA GLU- 89 16.06 +/- 1.75 0.386% * 0.0742% (0.66 1.00 0.02 0.02) = 0.001% QD1 LEU 68 - HA GLU- 89 19.75 +/- 2.42 0.239% * 0.1058% (0.95 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - HA LEU 37 41.57 +/-13.75 0.495% * 0.0233% (0.21 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA LEU 37 16.90 +/- 1.68 0.340% * 0.0233% (0.21 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA GLU- 89 23.49 +/- 2.83 0.141% * 0.0269% (0.24 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - HA GLU- 89 41.58 +/-11.17 0.070% * 0.0269% (0.24 1.00 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.10 A, kept. Peak 473 (0.93, 4.17, 57.08 ppm): 12 chemical-shift based assignments, quality = 0.818, support = 6.69, residual support = 222.7: T QD1 LEU 37 - HA LEU 37 3.67 +/- 0.47 61.549% * 91.5696% (0.83 10.00 6.80 227.94) = 97.424% kept QG1 VAL 39 - HA LEU 37 5.73 +/- 0.61 21.197% * 6.8937% (0.51 1.00 2.46 25.91) = 2.526% kept T QD1 LEU 37 - HA GLU- 89 15.71 +/- 3.18 1.930% * 1.0590% (0.96 10.00 0.02 0.02) = 0.035% QG1 VAL 39 - HA GLU- 89 12.50 +/- 4.92 4.598% * 0.0648% (0.59 1.00 0.02 0.02) = 0.005% QG1 VAL 97 - HA LEU 37 18.73 +/- 6.44 2.846% * 0.0560% (0.51 1.00 0.02 0.02) = 0.003% QG1 VAL 97 - HA GLU- 89 14.90 +/- 2.67 1.626% * 0.0648% (0.59 1.00 0.02 0.02) = 0.002% HG LEU 57 - HA LEU 37 16.04 +/- 3.33 2.277% * 0.0380% (0.34 1.00 0.02 0.02) = 0.001% QG1 VAL 73 - HA LEU 37 14.59 +/- 3.27 1.475% * 0.0560% (0.51 1.00 0.02 0.02) = 0.001% HG LEU 57 - HA GLU- 89 16.53 +/- 4.33 1.336% * 0.0439% (0.40 1.00 0.02 0.02) = 0.001% QG1 VAL 73 - HA GLU- 89 18.32 +/- 3.22 0.670% * 0.0648% (0.59 1.00 0.02 0.02) = 0.001% HG3 ARG+ 74 - HA LEU 37 22.97 +/- 1.36 0.276% * 0.0414% (0.37 1.00 0.02 0.02) = 0.000% HG3 ARG+ 74 - HA GLU- 89 25.32 +/- 2.70 0.219% * 0.0479% (0.43 1.00 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.21 A, kept. Peak 475 (1.74, 1.74, 41.87 ppm): 1 diagonal assignment: * HB2 LEU 37 - HB2 LEU 37 (0.81) kept Peak 482 (1.60, 1.60, 41.87 ppm): 2 diagonal assignments: * HB3 LEU 37 - HB3 LEU 37 (0.81) kept HB2 LEU 57 - HB2 LEU 57 (0.08) kept Peak 483 (1.60, 1.74, 41.87 ppm): 12 chemical-shift based assignments, quality = 0.802, support = 6.86, residual support = 227.9: O T HB3 LEU 37 - HB2 LEU 37 1.75 +/- 0.00 82.336% * 99.1174% (0.80 10.0 10.00 6.86 227.94) = 99.991% kept HD3 LYS+ 34 - HB2 LEU 37 5.46 +/- 1.86 11.517% * 0.0309% (0.25 1.0 1.00 0.02 0.02) = 0.004% T HB2 LEU 57 - HB2 LEU 37 16.55 +/- 4.41 0.424% * 0.3753% (0.30 1.0 10.00 0.02 0.02) = 0.002% HB3 GLN 49 - HB2 LEU 37 13.05 +/- 3.66 0.943% * 0.0801% (0.65 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 34 - HB2 LEU 37 6.35 +/- 1.54 2.745% * 0.0249% (0.20 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 10 - HB2 LEU 37 9.89 +/- 2.11 0.665% * 0.0717% (0.58 1.0 1.00 0.02 0.94) = 0.001% HG2 ARG+ 47 - HB2 LEU 37 13.17 +/- 2.87 0.602% * 0.0249% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB2 LEU 37 16.51 +/- 2.85 0.157% * 0.0895% (0.72 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HB2 LEU 37 16.97 +/- 1.44 0.098% * 0.0835% (0.68 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 115 - HB2 LEU 37 46.59 +/-15.77 0.247% * 0.0309% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HB2 LEU 37 16.25 +/- 2.50 0.127% * 0.0487% (0.39 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 58 - HB2 LEU 37 16.61 +/- 2.72 0.139% * 0.0223% (0.18 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.53 A violated in 0 structures by 0.00 A, kept. Peak 484 (1.74, 1.60, 41.87 ppm): 24 chemical-shift based assignments, quality = 0.763, support = 6.8, residual support = 227.8: O T HB2 LEU 37 - HB3 LEU 37 1.75 +/- 0.00 66.830% * 80.4063% (0.80 10.0 10.00 6.86 227.94) = 93.730% kept O T HG LEU 37 - HB3 LEU 37 2.72 +/- 0.28 19.637% * 18.0611% (0.18 10.0 10.00 5.98 227.94) = 6.186% kept HD2 LYS+ 34 - HB3 LEU 37 7.24 +/- 1.89 5.617% * 0.8109% (0.79 1.0 1.00 0.20 0.02) = 0.079% T HB2 LEU 37 - HB2 LEU 57 16.55 +/- 4.41 0.340% * 0.1802% (0.18 1.0 10.00 0.02 0.02) = 0.001% HD2 LYS+ 33 - HB3 LEU 37 8.58 +/- 2.81 1.547% * 0.0226% (0.23 1.0 1.00 0.02 0.02) = 0.001% T HG LEU 37 - HB2 LEU 57 17.22 +/- 5.09 0.523% * 0.0405% (0.04 1.0 10.00 0.02 0.02) = 0.000% QB ARG+ 78 - HB2 LEU 57 7.52 +/- 0.76 0.941% * 0.0146% (0.15 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HB3 LEU 37 13.78 +/- 2.54 0.227% * 0.0589% (0.59 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB2 LEU 57 7.09 +/- 0.41 1.043% * 0.0125% (0.12 1.0 1.00 0.02 170.62) = 0.000% QG2 THR 10 - HB3 LEU 37 10.59 +/- 2.30 0.452% * 0.0271% (0.27 1.0 1.00 0.02 0.94) = 0.000% HB3 LEU 71 - HB2 LEU 57 10.17 +/- 2.18 0.531% * 0.0175% (0.18 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HB2 LEU 57 9.17 +/- 1.96 0.676% * 0.0132% (0.13 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 78 - HB3 LEU 37 15.55 +/- 2.03 0.118% * 0.0650% (0.65 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 109 - HB3 LEU 37 32.63 +/-12.99 0.109% * 0.0620% (0.62 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HB3 LEU 37 17.24 +/- 2.09 0.084% * 0.0783% (0.78 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB3 LEU 37 17.74 +/- 2.99 0.100% * 0.0558% (0.56 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LEU 57 8.55 +/- 1.58 0.866% * 0.0061% (0.06 1.0 1.00 0.02 0.02) = 0.000% HD2 LYS+ 34 - HB2 LEU 57 16.81 +/- 3.25 0.129% * 0.0178% (0.18 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 109 - HB2 LEU 57 34.30 +/-10.57 0.099% * 0.0139% (0.14 1.0 1.00 0.02 0.02) = 0.000% HD2 LYS+ 33 - HB2 LEU 57 17.47 +/- 1.75 0.076% * 0.0051% (0.05 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 119 - HB3 LEU 37 56.44 +/-16.30 0.025% * 0.0125% (0.12 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 120 - HB3 LEU 37 59.56 +/-16.35 0.016% * 0.0125% (0.12 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 120 - HB2 LEU 57 59.71 +/-15.63 0.006% * 0.0028% (0.03 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 119 - HB2 LEU 57 56.94 +/-15.18 0.006% * 0.0028% (0.03 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 0 structures by 0.00 A, kept. Peak 485 (0.93, 1.74, 41.87 ppm): 6 chemical-shift based assignments, quality = 0.807, support = 6.98, residual support = 226.3: O T QD1 LEU 37 - HB2 LEU 37 2.58 +/- 0.35 89.722% * 89.4369% (0.81 10.0 10.00 7.01 227.94) = 99.178% kept QG1 VAL 39 - HB2 LEU 37 6.56 +/- 0.53 6.393% * 10.3762% (0.56 1.0 1.00 3.38 25.91) = 0.820% kept QG1 VAL 73 - HB2 LEU 37 13.03 +/- 3.21 1.170% * 0.0614% (0.56 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 97 - HB2 LEU 37 18.83 +/- 6.31 1.085% * 0.0614% (0.56 1.0 1.00 0.02 0.02) = 0.001% HG LEU 57 - HB2 LEU 37 14.90 +/- 4.02 1.434% * 0.0305% (0.28 1.0 1.00 0.02 0.02) = 0.001% HG3 ARG+ 74 - HB2 LEU 37 21.13 +/- 1.45 0.196% * 0.0336% (0.30 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 486 (0.86, 1.74, 41.87 ppm): 12 chemical-shift based assignments, quality = 0.801, support = 7.34, residual support = 227.0: O T QD2 LEU 37 - HB2 LEU 37 2.85 +/- 0.35 72.030% * 93.2173% (0.80 10.0 10.00 7.36 227.94) = 99.526% kept QG2 VAL 39 - HB2 LEU 37 7.58 +/- 0.54 5.070% * 6.0366% (0.49 1.0 1.00 2.12 25.91) = 0.454% kept QG1 VAL 84 - HB2 LEU 37 11.33 +/- 2.64 4.187% * 0.0646% (0.56 1.0 1.00 0.02 0.02) = 0.004% QG2 VAL 84 - HB2 LEU 37 10.63 +/- 2.65 5.814% * 0.0353% (0.30 1.0 1.00 0.02 0.02) = 0.003% QD1 ILE 9 - HB2 LEU 37 10.50 +/- 1.99 2.291% * 0.0719% (0.62 1.0 1.00 0.02 0.02) = 0.002% QD1 LEU 50 - HB2 LEU 37 10.94 +/- 1.20 1.736% * 0.0868% (0.75 1.0 1.00 0.02 0.02) = 0.002% T HG LEU 71 - HB2 LEU 37 15.04 +/- 1.65 0.688% * 0.2094% (0.18 1.0 10.00 0.02 0.02) = 0.002% QD1 LEU 68 - HB2 LEU 37 11.82 +/- 1.75 1.354% * 0.0908% (0.78 1.0 1.00 0.02 0.02) = 0.002% QG2 ILE 9 - HB2 LEU 37 11.17 +/- 2.00 2.001% * 0.0608% (0.52 1.0 1.00 0.02 0.02) = 0.002% QD1 LEU 7 - HB2 LEU 37 11.35 +/- 1.28 1.436% * 0.0683% (0.59 1.0 1.00 0.02 0.02) = 0.001% QG2 ILE 79 - HB2 LEU 37 9.10 +/- 1.33 2.923% * 0.0321% (0.28 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 114 - HB2 LEU 37 41.67 +/-14.03 0.469% * 0.0261% (0.23 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 487 (0.93, 1.60, 41.87 ppm): 12 chemical-shift based assignments, quality = 0.772, support = 6.2, residual support = 230.1: O T QD1 LEU 37 - HB3 LEU 37 2.33 +/- 0.23 54.052% * 88.3453% (0.81 10.0 10.00 6.15 227.94) = 94.844% kept O T HG LEU 57 - HB2 LEU 57 2.68 +/- 0.27 36.892% * 6.7545% (0.06 10.0 10.00 7.45 279.44) = 4.949% kept QG1 VAL 39 - HB3 LEU 37 6.96 +/- 0.53 2.221% * 4.4024% (0.56 1.0 1.00 1.45 25.91) = 0.194% kept T QD1 LEU 37 - HB2 LEU 57 14.84 +/- 4.94 2.620% * 0.1980% (0.18 1.0 10.00 0.02 0.02) = 0.010% QG1 VAL 97 - HB3 LEU 37 19.07 +/- 6.50 0.457% * 0.0607% (0.56 1.0 1.00 0.02 0.02) = 0.001% HG LEU 57 - HB3 LEU 37 15.95 +/- 4.30 0.821% * 0.0301% (0.28 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 73 - HB3 LEU 37 14.11 +/- 3.31 0.370% * 0.0607% (0.56 1.0 1.00 0.02 0.02) = 0.000% T HG3 ARG+ 74 - HB2 LEU 57 14.30 +/- 1.59 0.260% * 0.0743% (0.07 1.0 10.00 0.02 0.02) = 0.000% QG1 VAL 73 - HB2 LEU 57 9.30 +/- 1.59 1.165% * 0.0136% (0.12 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 39 - HB2 LEU 57 12.32 +/- 1.64 0.593% * 0.0136% (0.12 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 97 - HB2 LEU 57 17.53 +/- 6.29 0.486% * 0.0136% (0.12 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 74 - HB3 LEU 37 22.34 +/- 1.55 0.063% * 0.0332% (0.30 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 488 (0.86, 1.60, 41.87 ppm): 24 chemical-shift based assignments, quality = 0.802, support = 6.35, residual support = 227.9: O QD2 LEU 37 - HB3 LEU 37 2.84 +/- 0.37 57.917% * 99.1772% (0.80 10.0 6.35 227.94) = 99.976% kept QG2 VAL 39 - HB3 LEU 37 7.73 +/- 0.51 3.170% * 0.0607% (0.49 1.0 0.02 25.91) = 0.003% QG1 VAL 84 - HB3 LEU 37 11.55 +/- 2.95 2.500% * 0.0687% (0.56 1.0 0.02 0.02) = 0.003% QG2 VAL 84 - HB3 LEU 37 10.97 +/- 2.90 3.859% * 0.0376% (0.30 1.0 0.02 0.02) = 0.003% QD1 ILE 9 - HB3 LEU 37 11.16 +/- 2.10 1.679% * 0.0765% (0.62 1.0 0.02 0.02) = 0.002% QG2 ILE 9 - HB2 LEU 57 11.09 +/- 2.69 6.045% * 0.0145% (0.12 1.0 0.02 0.02) = 0.002% QD1 LEU 50 - HB3 LEU 37 12.04 +/- 1.23 0.896% * 0.0924% (0.75 1.0 0.02 0.02) = 0.001% QG2 ILE 9 - HB3 LEU 37 11.85 +/- 2.21 1.225% * 0.0647% (0.52 1.0 0.02 0.02) = 0.001% QD1 LEU 68 - HB3 LEU 37 12.93 +/- 1.55 0.788% * 0.0966% (0.78 1.0 0.02 0.02) = 0.001% QD1 LEU 7 - HB3 LEU 37 12.38 +/- 1.42 0.939% * 0.0727% (0.59 1.0 0.02 0.02) = 0.001% QD1 LEU 50 - HB2 LEU 57 7.80 +/- 0.65 3.289% * 0.0207% (0.17 1.0 0.02 15.31) = 0.001% QG2 ILE 79 - HB3 LEU 37 10.03 +/- 1.50 1.903% * 0.0341% (0.28 1.0 0.02 0.02) = 0.001% QD1 LEU 7 - HB2 LEU 57 10.11 +/- 1.81 3.107% * 0.0163% (0.13 1.0 0.02 0.02) = 0.001% QD2 LEU 37 - HB2 LEU 57 14.61 +/- 4.04 1.595% * 0.0222% (0.18 1.0 0.02 0.02) = 0.001% QD1 ILE 9 - HB2 LEU 57 11.40 +/- 2.30 2.031% * 0.0171% (0.14 1.0 0.02 0.02) = 0.001% QG1 VAL 114 - HB3 LEU 37 41.58 +/-14.11 0.785% * 0.0278% (0.23 1.0 0.02 0.02) = 0.000% QD1 LEU 68 - HB2 LEU 57 11.68 +/- 1.22 1.003% * 0.0216% (0.18 1.0 0.02 0.02) = 0.000% QG2 ILE 79 - HB2 LEU 57 8.45 +/- 1.21 2.817% * 0.0077% (0.06 1.0 0.02 0.02) = 0.000% QG1 VAL 84 - HB2 LEU 57 12.68 +/- 1.63 0.895% * 0.0154% (0.12 1.0 0.02 0.02) = 0.000% QG2 VAL 84 - HB2 LEU 57 11.19 +/- 1.04 1.174% * 0.0084% (0.07 1.0 0.02 0.02) = 0.000% QG2 VAL 39 - HB2 LEU 57 13.83 +/- 1.76 0.692% * 0.0136% (0.11 1.0 0.02 0.02) = 0.000% HG LEU 71 - HB3 LEU 37 16.30 +/- 1.83 0.374% * 0.0223% (0.18 1.0 0.02 0.02) = 0.000% HG LEU 71 - HB2 LEU 57 11.22 +/- 1.85 1.230% * 0.0050% (0.04 1.0 0.02 0.02) = 0.000% QG1 VAL 114 - HB2 LEU 57 42.55 +/-12.32 0.086% * 0.0062% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 489 (4.16, 1.60, 41.87 ppm): 18 chemical-shift based assignments, quality = 0.676, support = 6.65, residual support = 227.9: O T HA LEU 37 - HB3 LEU 37 2.37 +/- 0.26 90.086% * 97.9137% (0.68 10.0 10.00 6.65 227.94) = 99.987% kept T HA GLU- 89 - HB3 LEU 37 17.82 +/- 3.81 0.503% * 0.9791% (0.68 1.0 10.00 0.02 0.02) = 0.006% T HA LEU 37 - HB2 LEU 57 17.57 +/- 3.69 0.779% * 0.2195% (0.15 1.0 10.00 0.02 0.02) = 0.002% T HA GLU- 89 - HB2 LEU 57 16.47 +/- 4.63 0.566% * 0.2195% (0.15 1.0 10.00 0.02 0.02) = 0.001% HA VAL 84 - HB3 LEU 37 14.59 +/- 3.03 0.838% * 0.1162% (0.80 1.0 1.00 0.02 0.02) = 0.001% HA GLU- 98 - HB3 LEU 37 23.22 +/- 7.84 0.855% * 0.1131% (0.78 1.0 1.00 0.02 0.02) = 0.001% HB THR 14 - HB3 LEU 37 16.73 +/- 2.54 0.408% * 0.1051% (0.73 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 115 - HB3 LEU 37 52.38 +/-17.75 0.559% * 0.0526% (0.36 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 72 - HB2 LEU 57 9.19 +/- 2.07 3.054% * 0.0073% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB THR 14 - HB2 LEU 57 15.88 +/- 2.91 0.532% * 0.0236% (0.16 1.0 1.00 0.02 0.02) = 0.000% HA VAL 84 - HB2 LEU 57 15.09 +/- 1.66 0.404% * 0.0260% (0.18 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 72 - HB3 LEU 37 18.42 +/- 2.68 0.302% * 0.0326% (0.23 1.0 1.00 0.02 0.02) = 0.000% HA THR 85 - HB3 LEU 37 16.27 +/- 2.93 0.541% * 0.0181% (0.12 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 118 - HB3 LEU 37 60.43 +/-18.03 0.089% * 0.1082% (0.75 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 98 - HB2 LEU 57 21.67 +/- 6.24 0.233% * 0.0254% (0.18 1.0 1.00 0.02 0.02) = 0.000% HA THR 85 - HB2 LEU 57 18.93 +/- 1.59 0.200% * 0.0041% (0.03 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 118 - HB2 LEU 57 61.05 +/-16.61 0.019% * 0.0243% (0.17 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 115 - HB2 LEU 57 53.73 +/-15.39 0.033% * 0.0118% (0.08 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 490 (4.16, 1.74, 41.87 ppm): 9 chemical-shift based assignments, quality = 0.676, support = 7.51, residual support = 227.9: O T HA LEU 37 - HB2 LEU 37 2.79 +/- 0.16 93.950% * 98.4664% (0.68 10.0 10.00 7.51 227.94) = 99.989% kept T HA GLU- 89 - HB2 LEU 37 17.58 +/- 3.18 0.627% * 0.9847% (0.68 1.0 10.00 0.02 0.02) = 0.007% HA VAL 84 - HB2 LEU 37 14.32 +/- 2.72 1.148% * 0.1168% (0.80 1.0 1.00 0.02 0.02) = 0.001% HA GLU- 98 - HB2 LEU 37 23.00 +/- 7.46 0.952% * 0.1138% (0.78 1.0 1.00 0.02 0.02) = 0.001% HA ARG+ 115 - HB2 LEU 37 52.49 +/-17.68 1.221% * 0.0529% (0.36 1.0 1.00 0.02 0.02) = 0.001% HB THR 14 - HB2 LEU 37 16.41 +/- 2.25 0.564% * 0.1057% (0.73 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 118 - HB2 LEU 37 60.51 +/-18.07 0.232% * 0.1088% (0.75 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 72 - HB2 LEU 37 17.18 +/- 2.66 0.596% * 0.0328% (0.23 1.0 1.00 0.02 0.02) = 0.000% HA THR 85 - HB2 LEU 37 16.22 +/- 2.68 0.711% * 0.0182% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 491 (1.72, 1.72, 27.63 ppm): 1 diagonal assignment: * HG LEU 37 - HG LEU 37 (0.99) kept Peak 492 (1.60, 1.72, 27.63 ppm): 13 chemical-shift based assignments, quality = 0.994, support = 5.97, residual support = 227.6: O T HB3 LEU 37 - HG LEU 37 2.72 +/- 0.28 55.628% * 94.1651% (0.99 10.0 10.00 5.98 227.94) = 99.830% kept QG2 THR 10 - HG LEU 37 10.50 +/- 2.24 1.384% * 4.9771% (0.72 1.0 1.00 1.46 0.94) = 0.131% kept T HB2 LEU 57 - HG LEU 37 17.22 +/- 5.09 2.247% * 0.4222% (0.45 1.0 10.00 0.02 0.02) = 0.018% HD3 LYS+ 34 - HG LEU 37 6.20 +/- 2.66 19.509% * 0.0235% (0.25 1.0 1.00 0.02 0.02) = 0.009% HB3 GLN 49 - HG LEU 37 14.06 +/- 4.01 2.895% * 0.0817% (0.86 1.0 1.00 0.02 0.02) = 0.005% HG2 LYS+ 34 - HG LEU 37 6.81 +/- 2.26 6.153% * 0.0186% (0.20 1.0 1.00 0.02 0.02) = 0.002% HG3 LYS+ 34 - HG LEU 37 6.65 +/- 2.04 7.725% * 0.0145% (0.15 1.0 1.00 0.02 0.02) = 0.002% HG2 ARG+ 47 - HG LEU 37 14.42 +/- 3.25 2.036% * 0.0291% (0.31 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 58 - HG LEU 37 17.22 +/- 3.39 0.603% * 0.0835% (0.88 1.0 1.00 0.02 0.02) = 0.001% QB ARG+ 115 - HG LEU 37 46.91 +/-16.09 0.748% * 0.0353% (0.37 1.0 1.00 0.02 0.02) = 0.001% QD LYS+ 66 - HG LEU 37 17.60 +/- 2.22 0.253% * 0.0845% (0.89 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 58 - HG LEU 37 17.11 +/- 3.13 0.501% * 0.0262% (0.28 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HG LEU 37 16.82 +/- 2.52 0.316% * 0.0387% (0.41 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.15 A, kept. Peak 493 (0.93, 1.72, 27.63 ppm): 6 chemical-shift based assignments, quality = 0.992, support = 5.96, residual support = 227.6: O T QD1 LEU 37 - HG LEU 37 2.10 +/- 0.02 93.711% * 94.5252% (0.99 10.0 10.00 5.96 227.94) = 99.831% kept QG1 VAL 39 - HG LEU 37 7.09 +/- 0.82 2.817% * 5.2777% (0.64 1.0 1.00 1.72 25.91) = 0.168% kept HG LEU 57 - HG LEU 37 15.67 +/- 4.75 1.962% * 0.0356% (0.37 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 97 - HG LEU 37 19.32 +/- 6.70 0.893% * 0.0613% (0.64 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 73 - HG LEU 37 13.54 +/- 3.13 0.525% * 0.0613% (0.64 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 74 - HG LEU 37 21.56 +/- 1.55 0.092% * 0.0389% (0.41 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 495 (0.85, 1.72, 27.63 ppm): 12 chemical-shift based assignments, quality = 0.986, support = 6.0, residual support = 227.9: O T QD2 LEU 37 - HG LEU 37 2.09 +/- 0.01 87.825% * 99.2795% (0.99 10.0 10.00 6.00 227.94) = 99.990% kept QG1 VAL 84 - HG LEU 37 12.38 +/- 3.01 3.423% * 0.0837% (0.83 1.0 1.00 0.02 0.02) = 0.003% QG2 VAL 39 - HG LEU 37 8.12 +/- 0.84 1.892% * 0.0765% (0.76 1.0 1.00 0.02 25.91) = 0.002% QD1 ILE 9 - HG LEU 37 10.95 +/- 2.33 1.003% * 0.0898% (0.89 1.0 1.00 0.02 0.02) = 0.001% QG2 VAL 84 - HG LEU 37 11.71 +/- 2.89 1.661% * 0.0527% (0.52 1.0 1.00 0.02 0.02) = 0.001% QG2 ILE 9 - HG LEU 37 11.74 +/- 2.35 0.887% * 0.0802% (0.80 1.0 1.00 0.02 0.02) = 0.001% QD1 LEU 68 - HG LEU 37 12.37 +/- 2.00 0.521% * 0.1002% (0.99 1.0 1.00 0.02 0.02) = 0.001% QG2 ILE 79 - HG LEU 37 9.86 +/- 1.24 1.019% * 0.0488% (0.48 1.0 1.00 0.02 0.02) = 0.001% QD1 LEU 50 - HG LEU 37 11.55 +/- 1.28 0.601% * 0.0802% (0.80 1.0 1.00 0.02 0.02) = 0.001% QD1 LEU 7 - HG LEU 37 11.80 +/- 1.71 0.623% * 0.0567% (0.56 1.0 1.00 0.02 0.02) = 0.000% HG LEU 71 - HG LEU 37 15.87 +/- 2.20 0.266% * 0.0342% (0.34 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - HG LEU 37 42.09 +/-14.11 0.280% * 0.0175% (0.17 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 496 (4.16, 1.72, 27.63 ppm): 9 chemical-shift based assignments, quality = 0.83, support = 6.6, residual support = 227.9: O T HA LEU 37 - HG LEU 37 3.65 +/- 0.36 88.858% * 98.4664% (0.83 10.0 10.00 6.60 227.94) = 99.977% kept T HA GLU- 89 - HG LEU 37 18.27 +/- 3.49 1.232% * 0.9847% (0.83 1.0 10.00 0.02 0.02) = 0.014% HA VAL 84 - HG LEU 37 15.47 +/- 2.99 1.869% * 0.1168% (0.99 1.0 1.00 0.02 0.02) = 0.002% HA GLU- 98 - HG LEU 37 23.70 +/- 7.89 1.771% * 0.1138% (0.96 1.0 1.00 0.02 0.02) = 0.002% HA ARG+ 115 - HG LEU 37 52.91 +/-17.93 2.123% * 0.0529% (0.45 1.0 1.00 0.02 0.02) = 0.001% HB THR 14 - HG LEU 37 16.91 +/- 2.67 1.057% * 0.1057% (0.89 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 118 - HG LEU 37 60.88 +/-18.42 0.458% * 0.1088% (0.92 1.0 1.00 0.02 0.02) = 0.001% HA1 GLY 72 - HG LEU 37 17.84 +/- 2.68 1.305% * 0.0328% (0.28 1.0 1.00 0.02 0.02) = 0.000% HA THR 85 - HG LEU 37 17.39 +/- 3.05 1.327% * 0.0182% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.06 A, kept. Peak 497 (0.93, 0.93, 25.04 ppm): 1 diagonal assignment: * QD1 LEU 37 - QD1 LEU 37 (0.81) kept Peak 498 (0.85, 0.93, 25.04 ppm): 11 chemical-shift based assignments, quality = 0.784, support = 6.13, residual support = 227.9: O T QD2 LEU 37 - QD1 LEU 37 2.01 +/- 0.06 81.067% * 98.4845% (0.78 10.0 10.00 6.13 227.94) = 99.965% kept T QG2 VAL 39 - QD1 LEU 37 7.58 +/- 0.62 1.650% * 0.8524% (0.68 1.0 10.00 0.02 25.91) = 0.018% QG1 VAL 84 - QD1 LEU 37 10.57 +/- 2.95 6.845% * 0.0915% (0.73 1.0 1.00 0.02 0.02) = 0.008% QG2 VAL 84 - QD1 LEU 37 10.06 +/- 3.00 4.333% * 0.0619% (0.49 1.0 1.00 0.02 0.02) = 0.003% QD1 ILE 9 - QD1 LEU 37 9.35 +/- 1.77 1.091% * 0.0965% (0.77 1.0 1.00 0.02 0.02) = 0.001% QG2 ILE 79 - QD1 LEU 37 8.58 +/- 1.52 1.483% * 0.0578% (0.46 1.0 1.00 0.02 0.02) = 0.001% QG2 ILE 9 - QD1 LEU 37 10.08 +/- 1.86 0.873% * 0.0885% (0.70 1.0 1.00 0.02 0.02) = 0.001% QD1 LEU 68 - QD1 LEU 37 10.46 +/- 1.74 0.695% * 0.1011% (0.81 1.0 1.00 0.02 0.02) = 0.001% QD1 LEU 50 - QD1 LEU 37 9.97 +/- 1.48 0.885% * 0.0741% (0.59 1.0 1.00 0.02 0.02) = 0.001% QD1 LEU 7 - QD1 LEU 37 10.06 +/- 1.31 0.753% * 0.0497% (0.40 1.0 1.00 0.02 0.02) = 0.000% HG LEU 71 - QD1 LEU 37 13.61 +/- 1.88 0.324% * 0.0420% (0.33 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 499 (4.16, 0.93, 25.04 ppm): 9 chemical-shift based assignments, quality = 0.678, support = 6.8, residual support = 227.8: T HA LEU 37 - QD1 LEU 37 3.67 +/- 0.47 71.024% * 98.4664% (0.68 10.00 6.80 227.94) = 99.941% kept T HA GLU- 89 - QD1 LEU 37 15.71 +/- 3.18 2.232% * 0.9847% (0.68 10.00 0.02 0.02) = 0.031% HA ARG+ 115 - QD1 LEU 37 44.04 +/-15.31 11.164% * 0.0529% (0.36 1.00 0.02 0.02) = 0.008% HA VAL 84 - QD1 LEU 37 13.31 +/- 3.22 4.932% * 0.1168% (0.81 1.00 0.02 0.02) = 0.008% HA GLU- 98 - QD1 LEU 37 19.94 +/- 6.75 2.361% * 0.1138% (0.78 1.00 0.02 0.02) = 0.004% HB THR 14 - QD1 LEU 37 14.51 +/- 2.76 2.203% * 0.1057% (0.73 1.00 0.02 0.02) = 0.003% HA LYS+ 118 - QD1 LEU 37 50.75 +/-15.57 1.136% * 0.1088% (0.75 1.00 0.02 0.02) = 0.002% HA1 GLY 72 - QD1 LEU 37 15.19 +/- 2.77 2.072% * 0.0328% (0.23 1.00 0.02 0.02) = 0.001% HA THR 85 - QD1 LEU 37 14.86 +/- 2.89 2.877% * 0.0182% (0.13 1.00 0.02 0.02) = 0.001% Distance limit 3.69 A violated in 0 structures by 0.19 A, kept. Peak 500 (0.86, 0.86, 23.43 ppm): 1 diagonal assignment: * QD2 LEU 37 - QD2 LEU 37 (0.15) kept Peak 501 (0.93, 0.86, 23.43 ppm): 6 chemical-shift based assignments, quality = 0.149, support = 5.99, residual support = 220.0: O T QD1 LEU 37 - QD2 LEU 37 2.01 +/- 0.06 89.222% * 59.2067% (0.15 10.0 10.00 6.13 227.94) = 96.061% kept T QG1 VAL 39 - QD2 LEU 37 5.56 +/- 0.74 5.322% * 40.6695% (0.10 1.0 10.00 2.44 25.91) = 3.936% kept QG1 VAL 97 - QD2 LEU 37 15.99 +/- 5.85 2.850% * 0.0407% (0.10 1.0 1.00 0.02 0.02) = 0.002% HG LEU 57 - QD2 LEU 37 13.39 +/- 3.67 1.815% * 0.0202% (0.05 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 73 - QD2 LEU 37 11.72 +/- 2.77 0.668% * 0.0407% (0.10 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 74 - QD2 LEU 37 18.43 +/- 1.46 0.123% * 0.0222% (0.06 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 502 (4.16, 0.86, 23.43 ppm): 9 chemical-shift based assignments, quality = 0.126, support = 7.0, residual support = 227.8: T HA LEU 37 - QD2 LEU 37 2.68 +/- 0.63 88.243% * 97.1581% (0.13 10.00 7.00 227.94) = 99.950% kept T HA VAL 84 - QD2 LEU 37 12.45 +/- 2.53 1.498% * 1.1529% (0.15 10.00 0.02 0.02) = 0.020% T HA GLU- 89 - QD2 LEU 37 14.73 +/- 3.01 1.756% * 0.9716% (0.13 10.00 0.02 0.02) = 0.020% T HA1 GLY 72 - QD2 LEU 37 15.41 +/- 2.08 0.795% * 0.3234% (0.04 10.00 0.02 0.02) = 0.003% HA GLU- 98 - QD2 LEU 37 19.62 +/- 6.90 1.533% * 0.1123% (0.15 1.00 0.02 0.02) = 0.002% HA ARG+ 115 - QD2 LEU 37 43.91 +/-15.05 2.982% * 0.0521% (0.07 1.00 0.02 0.02) = 0.002% HA LYS+ 118 - QD2 LEU 37 50.44 +/-15.67 1.177% * 0.1074% (0.14 1.00 0.02 0.02) = 0.001% HB THR 14 - QD2 LEU 37 13.75 +/- 2.11 1.059% * 0.1043% (0.14 1.00 0.02 0.02) = 0.001% HA THR 85 - QD2 LEU 37 14.00 +/- 2.47 0.957% * 0.0179% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.14 A, kept. Peak 503 (3.42, 3.42, 56.10 ppm): 1 diagonal assignment: * HA LEU 57 - HA LEU 57 (0.47) kept Peak 504 (1.58, 3.42, 56.10 ppm): 11 chemical-shift based assignments, quality = 0.648, support = 6.95, residual support = 263.8: O T HB2 LEU 57 - HA LEU 57 2.79 +/- 0.24 52.507% * 61.9275% (0.65 10.0 10.00 7.01 279.44) = 85.650% kept QD LYS+ 58 - HA LEU 57 4.63 +/- 0.91 17.780% * 22.0746% (0.69 1.0 1.00 6.74 170.62) = 10.338% kept HB3 LYS+ 58 - HA LEU 57 5.10 +/- 0.34 9.688% * 15.6359% (0.53 1.0 1.00 6.20 170.62) = 3.990% kept HB3 GLN 49 - HA LEU 57 4.96 +/- 0.89 13.531% * 0.0371% (0.39 1.0 1.00 0.02 43.23) = 0.013% QG2 THR 10 - HA LEU 57 7.98 +/- 1.22 2.810% * 0.0515% (0.54 1.0 1.00 0.02 0.02) = 0.004% HG2 ARG+ 47 - HA LEU 57 11.42 +/- 1.47 0.922% * 0.0653% (0.68 1.0 1.00 0.02 0.02) = 0.002% HG3 LYS+ 34 - HA LEU 57 14.72 +/- 3.16 0.841% * 0.0619% (0.65 1.0 1.00 0.02 0.02) = 0.001% QD LYS+ 69 - HA LEU 57 12.58 +/- 1.71 0.646% * 0.0294% (0.31 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HA LEU 57 13.32 +/- 1.48 0.521% * 0.0344% (0.36 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 37 - HA LEU 57 17.27 +/- 3.81 0.721% * 0.0182% (0.19 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 115 - HA LEU 57 48.09 +/-14.24 0.032% * 0.0642% (0.67 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 505 (1.16, 3.42, 56.10 ppm): 9 chemical-shift based assignments, quality = 0.595, support = 6.81, residual support = 279.4: O T HB3 LEU 57 - HA LEU 57 2.70 +/- 0.30 85.490% * 99.5950% (0.60 10.0 10.00 6.81 279.44) = 99.993% kept QG2 THR 10 - HA LEU 57 7.98 +/- 1.22 4.548% * 0.0485% (0.29 1.0 1.00 0.02 0.02) = 0.003% HG2 ARG+ 74 - HA LEU 57 11.92 +/- 1.34 1.394% * 0.1138% (0.68 1.0 1.00 0.02 0.02) = 0.002% HG3 ARG+ 78 - HA LEU 57 8.20 +/- 1.40 4.412% * 0.0177% (0.11 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 68 - HA LEU 57 10.06 +/- 1.25 1.999% * 0.0177% (0.11 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 111 - HA LEU 57 36.16 +/-11.44 0.307% * 0.1125% (0.67 1.0 1.00 0.02 0.02) = 0.000% HG13 ILE 48 - HA LEU 57 11.32 +/- 1.09 1.337% * 0.0201% (0.12 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 42 - HA LEU 57 16.37 +/- 1.24 0.439% * 0.0354% (0.21 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 118 - HA LEU 57 55.68 +/-15.22 0.075% * 0.0392% (0.23 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 506 (0.94, 3.42, 56.10 ppm): 4 chemical-shift based assignments, quality = 0.68, support = 6.92, residual support = 279.4: O T HG LEU 57 - HA LEU 57 3.05 +/- 0.44 89.962% * 98.9432% (0.68 10.0 10.00 6.92 279.44) = 99.970% kept T HG3 ARG+ 74 - HA LEU 57 11.75 +/- 1.47 2.405% * 0.9960% (0.68 1.0 10.00 0.02 0.02) = 0.027% QD1 LEU 37 - HA LEU 57 14.53 +/- 4.04 5.510% * 0.0410% (0.28 1.0 1.00 0.02 0.02) = 0.003% QG2 VAL 43 - HA LEU 57 11.52 +/- 1.38 2.123% * 0.0198% (0.14 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 507 (0.71, 3.42, 56.10 ppm): 6 chemical-shift based assignments, quality = 0.679, support = 6.41, residual support = 279.1: QD1 LEU 57 - HA LEU 57 3.74 +/- 0.20 73.502% * 98.5288% (0.68 6.41 279.44) = 99.890% kept QD1 ILE 79 - HA LEU 57 7.58 +/- 1.32 13.034% * 0.3073% (0.68 0.02 0.02) = 0.055% QG2 VAL 73 - HA LEU 57 8.32 +/- 1.32 8.359% * 0.3093% (0.68 0.02 0.02) = 0.036% QG1 VAL 82 - HA LEU 57 11.59 +/- 0.89 2.654% * 0.2482% (0.55 0.02 0.02) = 0.009% QG2 VAL 4 - HA LEU 57 15.01 +/- 1.00 1.223% * 0.3073% (0.68 0.02 0.02) = 0.005% QG1 VAL 4 - HA LEU 57 14.93 +/- 0.99 1.227% * 0.2992% (0.66 0.02 0.02) = 0.005% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 508 (1.16, 1.16, 41.54 ppm): 1 diagonal assignment: * HB3 LEU 57 - HB3 LEU 57 (0.93) kept Peak 509 (1.57, 1.57, 41.54 ppm): 1 diagonal assignment: * HB2 LEU 57 - HB2 LEU 57 (0.67) kept Peak 510 (3.42, 1.57, 41.54 ppm): 1 chemical-shift based assignment, quality = 0.552, support = 7.01, residual support = 279.4: O T HA LEU 57 - HB2 LEU 57 2.79 +/- 0.24 100.000% *100.0000% (0.55 10.0 10.00 7.01 279.44) = 100.000% kept Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 511 (3.42, 1.16, 41.54 ppm): 1 chemical-shift based assignment, quality = 0.721, support = 6.81, residual support = 279.4: O T HA LEU 57 - HB3 LEU 57 2.70 +/- 0.30 100.000% *100.0000% (0.72 10.0 10.00 6.81 279.44) = 100.000% kept Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 512 (1.58, 1.16, 41.54 ppm): 12 chemical-shift based assignments, quality = 0.819, support = 7.09, residual support = 278.1: O T HB2 LEU 57 - HB3 LEU 57 1.75 +/- 0.00 81.547% * 64.1075% (0.82 10.0 10.00 7.11 279.44) = 98.832% kept QD LYS+ 58 - HB3 LEU 57 6.53 +/- 0.87 1.994% * 21.3754% (0.93 1.0 1.00 5.90 170.62) = 0.806% kept HB3 LYS+ 58 - HB3 LEU 57 6.99 +/- 0.34 1.319% * 14.1142% (0.71 1.0 1.00 5.06 170.62) = 0.352% kept HB3 GLN 49 - HB3 LEU 57 4.73 +/- 1.37 12.415% * 0.0331% (0.42 1.0 1.00 0.02 43.23) = 0.008% QG2 THR 10 - HB3 LEU 57 8.45 +/- 1.54 1.055% * 0.0587% (0.75 1.0 1.00 0.02 0.02) = 0.001% HG2 ARG+ 47 - HB3 LEU 57 10.38 +/- 1.69 0.501% * 0.0713% (0.91 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 34 - HB3 LEU 57 15.91 +/- 3.69 0.235% * 0.0733% (0.94 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 69 - HB3 LEU 57 14.27 +/- 1.92 0.177% * 0.0418% (0.53 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 37 - HB3 LEU 57 17.54 +/- 4.95 0.454% * 0.0146% (0.19 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HB3 LEU 57 14.57 +/- 1.84 0.168% * 0.0304% (0.39 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 69 - HB3 LEU 57 16.12 +/- 1.86 0.120% * 0.0114% (0.15 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 115 - HB3 LEU 57 48.06 +/-13.70 0.015% * 0.0682% (0.87 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 513 (1.17, 1.57, 41.54 ppm): 7 chemical-shift based assignments, quality = 0.802, support = 7.11, residual support = 279.4: O T HB3 LEU 57 - HB2 LEU 57 1.75 +/- 0.00 97.841% * 99.6106% (0.80 10.0 10.00 7.11 279.44) = 99.999% kept QG2 THR 10 - HB2 LEU 57 8.55 +/- 1.58 1.251% * 0.0440% (0.35 1.0 1.00 0.02 0.02) = 0.001% HG2 ARG+ 74 - HB2 LEU 57 14.49 +/- 1.46 0.197% * 0.0944% (0.76 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 111 - HB2 LEU 57 35.90 +/-11.12 0.178% * 0.0963% (0.78 1.0 1.00 0.02 0.02) = 0.000% HG13 ILE 48 - HB2 LEU 57 11.46 +/- 1.09 0.389% * 0.0375% (0.30 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 42 - HB2 LEU 57 16.52 +/- 1.48 0.129% * 0.0565% (0.46 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 118 - HB2 LEU 57 55.31 +/-14.81 0.014% * 0.0606% (0.49 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 514 (0.94, 1.57, 41.54 ppm): 6 chemical-shift based assignments, quality = 0.742, support = 7.45, residual support = 279.3: O T HG LEU 57 - HB2 LEU 57 2.68 +/- 0.27 88.003% * 98.3398% (0.74 10.0 10.00 7.45 279.44) = 99.952% kept T QD1 LEU 37 - HB2 LEU 57 14.84 +/- 4.94 5.594% * 0.6031% (0.46 1.0 10.00 0.02 0.02) = 0.039% T HG3 ARG+ 74 - HB2 LEU 57 14.30 +/- 1.59 0.725% * 1.0077% (0.76 1.0 10.00 0.02 0.02) = 0.008% QG1 VAL 73 - HB2 LEU 57 9.30 +/- 1.59 3.077% * 0.0164% (0.12 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 39 - HB2 LEU 57 12.32 +/- 1.64 1.570% * 0.0164% (0.12 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 97 - HB2 LEU 57 17.53 +/- 6.29 1.032% * 0.0164% (0.12 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 515 (0.94, 1.16, 41.54 ppm): 4 chemical-shift based assignments, quality = 0.925, support = 6.89, residual support = 279.4: O T HG LEU 57 - HB3 LEU 57 2.74 +/- 0.30 87.571% * 98.9366% (0.93 10.0 10.00 6.89 279.44) = 99.986% kept T HG3 ARG+ 74 - HB3 LEU 57 14.13 +/- 1.46 0.760% * 1.0004% (0.94 1.0 10.00 0.02 0.02) = 0.009% QD1 LEU 37 - HB3 LEU 57 14.86 +/- 5.04 9.793% * 0.0453% (0.42 1.0 1.00 0.02 0.02) = 0.005% QG2 VAL 43 - HB3 LEU 57 11.44 +/- 1.60 1.875% * 0.0177% (0.17 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 516 (0.71, 1.16, 41.54 ppm): 6 chemical-shift based assignments, quality = 0.935, support = 6.4, residual support = 279.4: O QD1 LEU 57 - HB3 LEU 57 2.43 +/- 0.25 93.340% * 99.5235% (0.94 10.0 6.40 279.44) = 99.993% kept QD1 ILE 79 - HB3 LEU 57 8.91 +/- 1.59 3.037% * 0.0995% (0.94 1.0 0.02 0.02) = 0.003% QG2 VAL 73 - HB3 LEU 57 10.19 +/- 1.35 1.541% * 0.1002% (0.94 1.0 0.02 0.02) = 0.002% QG1 VAL 82 - HB3 LEU 57 10.90 +/- 1.23 1.432% * 0.0804% (0.76 1.0 0.02 0.02) = 0.001% QG1 VAL 4 - HB3 LEU 57 16.68 +/- 1.21 0.338% * 0.0969% (0.91 1.0 0.02 0.02) = 0.000% QG2 VAL 4 - HB3 LEU 57 16.83 +/- 1.19 0.313% * 0.0995% (0.94 1.0 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 517 (0.13, 1.16, 41.54 ppm): 1 chemical-shift based assignment, quality = 0.944, support = 6.91, residual support = 279.4: O T QD2 LEU 57 - HB3 LEU 57 2.71 +/- 0.43 100.000% *100.0000% (0.94 10.0 10.00 6.91 279.44) = 100.000% kept Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 518 (0.71, 1.57, 41.54 ppm): 6 chemical-shift based assignments, quality = 0.797, support = 6.7, residual support = 279.4: O QD1 LEU 57 - HB2 LEU 57 2.34 +/- 0.29 94.599% * 98.6341% (0.80 10.0 1.00 6.70 279.44) = 99.981% kept T QG2 VAL 73 - HB2 LEU 57 10.37 +/- 1.31 1.368% * 0.9929% (0.80 1.0 10.00 0.02 0.02) = 0.015% QD1 ILE 79 - HB2 LEU 57 9.06 +/- 1.21 2.366% * 0.0986% (0.80 1.0 1.00 0.02 0.02) = 0.003% QG1 VAL 82 - HB2 LEU 57 10.88 +/- 0.98 1.048% * 0.0797% (0.64 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 4 - HB2 LEU 57 16.88 +/- 1.15 0.323% * 0.0960% (0.78 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 4 - HB2 LEU 57 17.01 +/- 1.09 0.296% * 0.0986% (0.80 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 519 (0.13, 1.57, 41.54 ppm): 1 chemical-shift based assignment, quality = 0.804, support = 7.35, residual support = 279.4: O T QD2 LEU 57 - HB2 LEU 57 2.89 +/- 0.37 100.000% *100.0000% (0.80 10.0 10.00 7.35 279.44) = 100.000% kept Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 520 (0.95, 0.95, 26.98 ppm): 2 diagonal assignments: * HG LEU 57 - HG LEU 57 (0.18) kept HG3 ARG+ 74 - HG3 ARG+ 74 (0.17) kept Peak 521 (0.71, 0.95, 26.98 ppm): 12 chemical-shift based assignments, quality = 0.174, support = 6.48, residual support = 275.8: O QD1 LEU 57 - HG LEU 57 2.10 +/- 0.01 87.144% * 79.3996% (0.17 10.0 6.50 279.44) = 98.659% kept QG2 VAL 73 - HG3 ARG+ 74 5.84 +/- 0.68 4.710% * 19.8414% (0.17 1.0 4.98 8.95) = 1.332% kept QD1 ILE 79 - HG LEU 57 8.25 +/- 1.38 1.939% * 0.0794% (0.17 1.0 0.02 0.02) = 0.002% QD1 ILE 79 - HG3 ARG+ 74 9.50 +/- 2.18 1.511% * 0.0792% (0.17 1.0 0.02 0.02) = 0.002% QG2 VAL 73 - HG LEU 57 9.62 +/- 1.66 1.156% * 0.0799% (0.18 1.0 0.02 0.02) = 0.001% QG2 VAL 4 - HG3 ARG+ 74 10.05 +/- 1.26 0.959% * 0.0792% (0.17 1.0 0.02 0.02) = 0.001% QG1 VAL 4 - HG3 ARG+ 74 10.56 +/- 1.24 0.820% * 0.0771% (0.17 1.0 0.02 0.02) = 0.001% QG1 VAL 82 - HG LEU 57 10.58 +/- 1.22 0.798% * 0.0641% (0.14 1.0 0.02 0.02) = 0.001% QD1 LEU 57 - HG3 ARG+ 74 13.19 +/- 1.23 0.397% * 0.0792% (0.17 1.0 0.02 0.02) = 0.000% QG1 VAL 4 - HG LEU 57 15.75 +/- 1.25 0.228% * 0.0773% (0.17 1.0 0.02 0.02) = 0.000% QG2 VAL 4 - HG LEU 57 16.02 +/- 1.12 0.207% * 0.0794% (0.17 1.0 0.02 0.02) = 0.000% QG1 VAL 82 - HG3 ARG+ 74 18.77 +/- 1.52 0.132% * 0.0640% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 522 (0.13, 0.95, 26.98 ppm): 2 chemical-shift based assignments, quality = 0.176, support = 7.32, residual support = 279.4: O T QD2 LEU 57 - HG LEU 57 2.11 +/- 0.02 99.240% * 99.0121% (0.18 10.0 10.00 7.32 279.44) = 99.992% kept T QD2 LEU 57 - HG3 ARG+ 74 11.18 +/- 1.11 0.760% * 0.9879% (0.18 1.0 10.00 0.02 0.02) = 0.008% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 523 (1.16, 0.95, 26.98 ppm): 18 chemical-shift based assignments, quality = 0.16, support = 6.17, residual support = 218.8: O T HG2 ARG+ 74 - HG3 ARG+ 74 1.75 +/- 0.00 73.210% * 54.5588% (0.17 10.0 10.00 6.00 204.41) = 80.841% kept O T HB3 LEU 57 - HG LEU 57 2.74 +/- 0.30 21.423% * 44.1754% (0.13 10.0 10.00 6.89 279.44) = 19.154% kept T HG2 ARG+ 74 - HG LEU 57 14.37 +/- 1.32 0.145% * 0.5468% (0.17 1.0 10.00 0.02 0.02) = 0.002% T HB3 LEU 57 - HG3 ARG+ 74 14.13 +/- 1.46 0.157% * 0.4408% (0.13 1.0 10.00 0.02 0.02) = 0.001% HB3 LEU 68 - HG3 ARG+ 74 7.25 +/- 1.62 2.066% * 0.0128% (0.04 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 10 - HG LEU 57 8.17 +/- 1.09 0.848% * 0.0240% (0.07 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 78 - HG LEU 57 9.91 +/- 1.66 0.603% * 0.0129% (0.04 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HG3 ARG+ 74 12.67 +/- 1.35 0.217% * 0.0239% (0.07 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 111 - HG LEU 57 35.70 +/-11.13 0.094% * 0.0534% (0.16 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 78 - HG3 ARG+ 74 11.85 +/- 1.71 0.316% * 0.0128% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 68 - HG LEU 57 11.33 +/- 1.18 0.302% * 0.0129% (0.04 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 14 - HG LEU 57 13.39 +/- 2.55 0.294% * 0.0089% (0.03 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 111 - HG3 ARG+ 74 38.55 +/-13.98 0.038% * 0.0532% (0.16 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 42 - HG LEU 57 15.03 +/- 1.65 0.132% * 0.0129% (0.04 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 14 - HG3 ARG+ 74 17.93 +/- 2.11 0.077% * 0.0089% (0.03 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 42 - HG3 ARG+ 74 21.03 +/- 1.66 0.045% * 0.0128% (0.04 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 118 - HG3 ARG+ 74 57.74 +/-18.55 0.023% * 0.0144% (0.04 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 118 - HG LEU 57 55.38 +/-14.87 0.011% * 0.0144% (0.04 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 524 (3.42, 0.95, 26.98 ppm): 2 chemical-shift based assignments, quality = 0.0994, support = 6.92, residual support = 279.4: O T HA LEU 57 - HG LEU 57 3.05 +/- 0.44 97.399% * 99.0121% (0.10 10.0 10.00 6.92 279.44) = 99.973% kept T HA LEU 57 - HG3 ARG+ 74 11.75 +/- 1.47 2.601% * 0.9879% (0.10 1.0 10.00 0.02 0.02) = 0.027% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 525 (0.71, 0.71, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QD1 LEU 57 - QD1 LEU 57 Peak unassigned. Peak 526 (0.13, 0.71, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 527 (0.94, 0.71, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 528 (1.57, 0.71, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 529 (1.16, 0.71, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 531 (3.42, 0.71, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 532 (0.13, 0.13, 63.22 ppm): 1 diagonal assignment: * QD2 LEU 57 - QD2 LEU 57 (1.00) kept Peak 533 (0.71, 0.13, 63.22 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 6.52, residual support = 279.4: O QD1 LEU 57 - QD2 LEU 57 2.03 +/- 0.06 89.081% * 99.5235% (0.99 10.0 6.52 279.44) = 99.988% kept QD1 ILE 79 - QD2 LEU 57 6.07 +/- 1.35 6.199% * 0.0995% (0.99 1.0 0.02 0.02) = 0.007% QG2 VAL 73 - QD2 LEU 57 7.31 +/- 1.25 2.475% * 0.1002% (1.00 1.0 0.02 0.02) = 0.003% QG1 VAL 82 - QD2 LEU 57 8.45 +/- 0.83 1.390% * 0.0804% (0.80 1.0 0.02 0.02) = 0.001% QG1 VAL 4 - QD2 LEU 57 12.36 +/- 1.20 0.446% * 0.0969% (0.97 1.0 0.02 0.02) = 0.000% QG2 VAL 4 - QD2 LEU 57 12.56 +/- 1.17 0.410% * 0.0995% (0.99 1.0 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 534 (0.94, 0.13, 63.22 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 7.32, residual support = 279.4: O T HG LEU 57 - QD2 LEU 57 2.11 +/- 0.02 88.949% * 98.9432% (0.99 10.0 10.00 7.32 279.44) = 99.988% kept T HG3 ARG+ 74 - QD2 LEU 57 11.18 +/- 1.11 0.683% * 0.9960% (1.00 1.0 10.00 0.02 0.02) = 0.008% QD1 LEU 37 - QD2 LEU 57 10.85 +/- 3.60 7.979% * 0.0410% (0.41 1.0 1.00 0.02 0.02) = 0.004% QG2 VAL 43 - QD2 LEU 57 7.93 +/- 1.20 2.388% * 0.0198% (0.20 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 535 (1.16, 0.13, 63.22 ppm): 7 chemical-shift based assignments, quality = 0.922, support = 6.9, residual support = 279.0: O T HB3 LEU 57 - QD2 LEU 57 2.71 +/- 0.43 78.378% * 97.5583% (0.92 10.0 10.00 6.91 279.44) = 99.850% kept HG13 ILE 48 - QD2 LEU 57 7.45 +/- 0.85 5.036% * 2.1023% (0.22 1.0 1.00 1.79 0.02) = 0.138% kept QG2 THR 10 - QD2 LEU 57 6.17 +/- 1.11 13.111% * 0.0452% (0.43 1.0 1.00 0.02 0.02) = 0.008% HG2 ARG+ 74 - QD2 LEU 57 11.31 +/- 1.18 1.623% * 0.1057% (1.00 1.0 1.00 0.02 0.02) = 0.002% QG2 THR 42 - QD2 LEU 57 12.00 +/- 1.11 1.262% * 0.0397% (0.38 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 111 - QD2 LEU 57 29.69 +/- 9.40 0.436% * 0.1054% (1.00 1.0 1.00 0.02 0.02) = 0.001% QG LYS+ 118 - QD2 LEU 57 45.96 +/-12.53 0.154% * 0.0434% (0.41 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 536 (1.58, 0.13, 63.22 ppm): 11 chemical-shift based assignments, quality = 0.842, support = 7.02, residual support = 220.2: O T HB2 LEU 57 - QD2 LEU 57 2.89 +/- 0.37 28.105% * 53.7400% (0.92 10.0 10.00 7.35 279.44) = 68.796% kept HB3 GLN 49 - QD2 LEU 57 2.32 +/- 0.88 49.450% * 8.7850% (0.53 1.0 1.00 5.74 43.23) = 19.788% kept QD LYS+ 58 - QD2 LEU 57 5.11 +/- 0.86 6.707% * 22.3678% (1.00 1.0 1.00 7.70 170.62) = 6.833% kept HB3 LYS+ 58 - QD2 LEU 57 4.68 +/- 0.59 6.762% * 14.8199% (0.77 1.0 1.00 6.65 170.62) = 4.565% kept QG2 THR 10 - QD2 LEU 57 6.17 +/- 1.11 3.583% * 0.0460% (0.79 1.0 1.00 0.02 0.02) = 0.008% HG2 ARG+ 47 - QD2 LEU 57 7.70 +/- 1.44 1.685% * 0.0577% (0.99 1.0 1.00 0.02 0.02) = 0.004% HG3 LYS+ 34 - QD2 LEU 57 11.08 +/- 3.09 1.318% * 0.0562% (0.97 1.0 1.00 0.02 0.02) = 0.003% QD LYS+ 69 - QD2 LEU 57 10.75 +/- 1.44 0.696% * 0.0283% (0.49 1.0 1.00 0.02 0.02) = 0.001% QD LYS+ 66 - QD2 LEU 57 10.86 +/- 1.31 0.662% * 0.0283% (0.49 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 37 - QD2 LEU 57 12.72 +/- 3.52 0.992% * 0.0145% (0.25 1.0 1.00 0.02 0.02) = 0.001% QB ARG+ 115 - QD2 LEU 57 39.59 +/-11.81 0.040% * 0.0562% (0.97 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 537 (3.42, 0.13, 63.22 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 6.93, residual support = 279.4: T HA LEU 57 - QD2 LEU 57 2.23 +/- 0.48 100.000% *100.0000% (0.69 10.00 6.93 279.44) = 100.000% kept Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 538 (4.65, 4.65, 53.84 ppm): 1 diagonal assignment: * HA LEU 61 - HA LEU 61 (0.55) kept Peak 540 (0.81, 4.65, 53.84 ppm): 7 chemical-shift based assignments, quality = 0.476, support = 3.78, residual support = 96.1: QD2 LEU 61 - HA LEU 61 2.96 +/- 0.62 53.125% * 35.3172% (0.64 1.00 5.38 157.87) = 56.587% kept T QD2 LEU 28 - HA LEU 61 4.94 +/- 1.77 26.165% * 49.5036% (0.26 10.00 1.83 17.24) = 39.065% kept T HG LEU 71 - HA LEU 61 8.36 +/- 2.30 9.563% * 15.0285% (0.31 10.00 0.47 0.29) = 4.335% kept QG2 ILE 79 - HA LEU 61 9.33 +/- 2.63 4.688% * 0.0449% (0.22 1.00 0.02 0.02) = 0.006% QG2 VAL 84 - HA LEU 61 10.75 +/- 3.22 2.926% * 0.0406% (0.20 1.00 0.02 0.02) = 0.004% QG2 VAL 39 - HA LEU 61 11.20 +/- 2.65 2.569% * 0.0203% (0.10 1.00 0.02 0.02) = 0.002% QD2 LEU 7 - HA LEU 61 12.41 +/- 1.88 0.964% * 0.0449% (0.22 1.00 0.02 0.02) = 0.001% Distance limit 3.19 A violated in 0 structures by 0.07 A, kept. Peak 543 (0.75, 4.65, 53.84 ppm): 3 chemical-shift based assignments, quality = 0.631, support = 5.02, residual support = 156.9: T QD1 LEU 61 - HA LEU 61 3.47 +/- 0.75 53.388% * 98.8146% (0.63 10.00 5.05 157.87) = 99.347% kept QG2 ILE 48 - HA LEU 61 6.55 +/- 3.58 30.031% * 1.1169% (0.49 1.00 0.29 13.64) = 0.632% kept QD2 LEU 35 - HA LEU 61 7.51 +/- 2.06 16.581% * 0.0685% (0.44 1.00 0.02 0.11) = 0.021% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 544 (1.24, 4.65, 53.84 ppm): 5 chemical-shift based assignments, quality = 0.603, support = 5.74, residual support = 157.9: O T HB3 LEU 61 - HA LEU 61 2.68 +/- 0.28 87.567% * 99.7834% (0.60 10.0 10.00 5.74 157.87) = 99.993% kept HG LEU 31 - HA LEU 61 9.54 +/- 2.35 5.393% * 0.0513% (0.31 1.0 1.00 0.02 0.02) = 0.003% HG LEU 50 - HA LEU 61 9.26 +/- 1.66 4.178% * 0.0326% (0.20 1.0 1.00 0.02 8.72) = 0.002% QG2 THR 10 - HA LEU 61 11.02 +/- 2.26 1.950% * 0.0687% (0.42 1.0 1.00 0.02 0.02) = 0.002% QG2 THR 85 - HA LEU 61 15.08 +/- 3.33 0.911% * 0.0640% (0.39 1.0 1.00 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 545 (1.54, 4.65, 53.84 ppm): 8 chemical-shift based assignments, quality = 0.637, support = 5.72, residual support = 157.9: O HG LEU 61 - HA LEU 61 3.32 +/- 0.57 84.368% * 99.5190% (0.64 10.0 5.72 157.87) = 99.987% kept QG2 THR 10 - HA LEU 61 11.02 +/- 2.26 4.459% * 0.0867% (0.56 1.0 0.02 0.02) = 0.005% HB3 LYS+ 58 - HA LEU 61 9.57 +/- 1.66 5.336% * 0.0569% (0.36 1.0 0.02 0.02) = 0.004% QD LYS+ 69 - HA LEU 61 13.18 +/- 1.92 2.150% * 0.0563% (0.36 1.0 0.02 0.02) = 0.001% HD3 LYS+ 20 - HA LEU 61 16.39 +/- 2.60 1.193% * 0.0995% (0.64 1.0 0.02 0.02) = 0.001% HB3 LYS+ 69 - HA LEU 61 16.02 +/- 2.20 1.121% * 0.0975% (0.62 1.0 0.02 0.02) = 0.001% QD LYS+ 21 - HA LEU 61 16.84 +/- 2.71 1.186% * 0.0277% (0.18 1.0 0.02 0.02) = 0.000% QD LYS+ 118 - HA LEU 61 55.99 +/-15.70 0.187% * 0.0563% (0.36 1.0 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.10 A, kept. Peak 546 (1.77, 4.65, 53.84 ppm): 11 chemical-shift based assignments, quality = 0.637, support = 5.73, residual support = 157.5: O T HB2 LEU 61 - HA LEU 61 2.58 +/- 0.29 73.315% * 98.2530% (0.64 10.0 10.00 5.74 157.87) = 99.747% kept QD1 LEU 71 - HA LEU 61 6.85 +/- 2.03 13.583% * 1.3059% (0.29 1.0 1.00 0.59 0.29) = 0.246% kept HB3 LYS+ 58 - HA LEU 61 9.57 +/- 1.66 2.746% * 0.0499% (0.32 1.0 1.00 0.02 0.02) = 0.002% HB3 LYS+ 66 - HA LEU 61 11.57 +/- 2.34 1.355% * 0.0907% (0.59 1.0 1.00 0.02 0.02) = 0.002% HB3 LEU 71 - HA LEU 61 9.14 +/- 2.48 5.358% * 0.0194% (0.13 1.0 1.00 0.02 0.29) = 0.001% QG2 THR 10 - HA LEU 61 11.02 +/- 2.26 1.381% * 0.0261% (0.17 1.0 1.00 0.02 0.02) = 0.000% HD2 LYS+ 20 - HA LEU 61 16.36 +/- 2.46 0.324% * 0.0929% (0.60 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 78 - HA LEU 61 12.81 +/- 1.39 0.645% * 0.0369% (0.24 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 3 - HA LEU 61 17.83 +/- 1.98 0.239% * 0.0675% (0.44 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 109 - HA LEU 61 33.57 +/-11.96 0.375% * 0.0404% (0.26 1.0 1.00 0.02 0.02) = 0.000% HD2 LYS+ 34 - HA LEU 61 13.59 +/- 2.72 0.681% * 0.0172% (0.11 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 548 (1.25, 1.25, 41.87 ppm): 1 diagonal assignment: * HB3 LEU 61 - HB3 LEU 61 (0.52) kept Peak 549 (1.77, 1.77, 41.87 ppm): 1 diagonal assignment: * HB2 LEU 61 - HB2 LEU 61 (0.52) kept Peak 550 (1.77, 1.25, 41.87 ppm): 11 chemical-shift based assignments, quality = 0.516, support = 5.99, residual support = 157.9: O T HB2 LEU 61 - HB3 LEU 61 1.75 +/- 0.00 85.103% * 99.5086% (0.52 10.0 10.00 6.00 157.87) = 99.993% kept QD1 LEU 71 - HB3 LEU 61 7.27 +/- 2.66 8.817% * 0.0446% (0.23 1.0 1.00 0.02 0.29) = 0.005% HB3 LEU 71 - HB3 LEU 61 9.52 +/- 2.82 2.931% * 0.0197% (0.10 1.0 1.00 0.02 0.29) = 0.001% HB3 LYS+ 66 - HB3 LEU 61 12.07 +/- 2.79 0.588% * 0.0919% (0.48 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 58 - HB3 LEU 61 10.19 +/- 2.05 0.763% * 0.0506% (0.26 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HB3 LEU 61 10.59 +/- 2.80 0.676% * 0.0265% (0.14 1.0 1.00 0.02 0.02) = 0.000% HD2 LYS+ 20 - HB3 LEU 61 16.16 +/- 2.74 0.152% * 0.0941% (0.49 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 78 - HB3 LEU 61 12.56 +/- 1.95 0.343% * 0.0373% (0.19 1.0 1.00 0.02 0.02) = 0.000% HD2 LYS+ 34 - HB3 LEU 61 13.58 +/- 2.65 0.421% * 0.0174% (0.09 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 3 - HB3 LEU 61 18.07 +/- 1.71 0.086% * 0.0684% (0.35 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 109 - HB3 LEU 61 33.82 +/-11.67 0.121% * 0.0409% (0.21 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 551 (1.25, 1.77, 41.87 ppm): 6 chemical-shift based assignments, quality = 0.515, support = 6.0, residual support = 157.9: O T HB3 LEU 61 - HB2 LEU 61 1.75 +/- 0.00 96.540% * 99.7550% (0.52 10.0 10.00 6.00 157.87) = 99.998% kept HG LEU 31 - HB2 LEU 61 9.35 +/- 2.11 1.262% * 0.0726% (0.37 1.0 1.00 0.02 0.02) = 0.001% HG LEU 50 - HB2 LEU 61 9.32 +/- 1.83 1.092% * 0.0526% (0.27 1.0 1.00 0.02 8.72) = 0.001% QG2 THR 10 - HB2 LEU 61 10.69 +/- 2.26 0.762% * 0.0668% (0.35 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 85 - HB2 LEU 61 14.44 +/- 3.79 0.282% * 0.0375% (0.19 1.0 1.00 0.02 0.02) = 0.000% QB ALA 116 - HB2 LEU 61 47.12 +/-14.08 0.061% * 0.0154% (0.08 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 552 (0.82, 1.25, 41.87 ppm): 9 chemical-shift based assignments, quality = 0.499, support = 5.47, residual support = 154.8: O QD2 LEU 61 - HB3 LEU 61 2.70 +/- 0.38 55.487% * 91.7135% (0.51 10.0 5.50 157.87) = 97.828% kept QD2 LEU 28 - HB3 LEU 61 5.35 +/- 1.44 14.799% * 7.1639% (0.18 1.0 4.49 17.24) = 2.038% kept HG LEU 71 - HB3 LEU 61 8.85 +/- 2.68 6.400% * 0.9736% (0.29 1.0 0.37 0.29) = 0.120% kept QG2 ILE 79 - HB3 LEU 61 8.97 +/- 2.98 12.046% * 0.0385% (0.21 1.0 0.02 0.02) = 0.009% QG2 VAL 84 - HB3 LEU 61 10.18 +/- 4.13 4.022% * 0.0351% (0.19 1.0 0.02 0.02) = 0.003% QG1 VAL 84 - HB3 LEU 61 11.15 +/- 4.33 2.731% * 0.0144% (0.08 1.0 0.02 0.02) = 0.001% QG2 VAL 39 - HB3 LEU 61 10.77 +/- 2.77 1.847% * 0.0185% (0.10 1.0 0.02 0.02) = 0.001% QG2 ILE 9 - HB3 LEU 61 12.99 +/- 3.92 1.854% * 0.0164% (0.09 1.0 0.02 0.02) = 0.001% QD2 LEU 7 - HB3 LEU 61 12.39 +/- 1.81 0.814% * 0.0260% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 554 (0.75, 1.25, 41.87 ppm): 3 chemical-shift based assignments, quality = 0.515, support = 5.31, residual support = 157.8: O T QD1 LEU 61 - HB3 LEU 61 2.37 +/- 0.29 70.460% * 99.8626% (0.52 10.0 10.00 5.31 157.87) = 99.970% kept QG2 ILE 48 - HB3 LEU 61 6.41 +/- 3.82 24.904% * 0.0727% (0.37 1.0 1.00 0.02 13.64) = 0.026% QD2 LEU 35 - HB3 LEU 61 7.36 +/- 2.05 4.636% * 0.0647% (0.33 1.0 1.00 0.02 0.11) = 0.004% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 555 (0.75, 1.77, 41.87 ppm): 3 chemical-shift based assignments, quality = 0.513, support = 5.26, residual support = 156.3: O T QD1 LEU 61 - HB2 LEU 61 2.66 +/- 0.39 67.383% * 95.8715% (0.52 10.0 10.00 5.31 157.87) = 98.968% kept QG2 ILE 48 - HB2 LEU 61 6.30 +/- 3.21 16.357% * 2.2300% (0.37 1.0 1.00 0.64 13.64) = 0.559% kept QD2 LEU 35 - HB2 LEU 61 7.12 +/- 2.25 16.260% * 1.8984% (0.33 1.0 1.00 0.61 0.11) = 0.473% kept Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 556 (0.82, 1.77, 41.87 ppm): 9 chemical-shift based assignments, quality = 0.464, support = 5.06, residual support = 139.0: O QD2 LEU 61 - HB2 LEU 61 2.68 +/- 0.48 55.297% * 68.6982% (0.51 10.0 1.00 5.38 157.87) = 86.811% kept T QD2 LEU 28 - HB2 LEU 61 4.92 +/- 1.52 21.066% * 23.9069% (0.18 1.0 10.00 3.36 17.24) = 11.509% kept T HG LEU 71 - HB2 LEU 61 8.40 +/- 3.17 10.054% * 7.2834% (0.29 1.0 10.00 0.37 0.29) = 1.673% kept QG2 VAL 84 - HB2 LEU 61 10.30 +/- 3.66 4.097% * 0.0263% (0.19 1.0 1.00 0.02 0.02) = 0.002% QG2 ILE 79 - HB2 LEU 61 8.96 +/- 2.48 3.437% * 0.0288% (0.21 1.0 1.00 0.02 0.02) = 0.002% QG2 VAL 39 - HB2 LEU 61 10.77 +/- 2.80 2.055% * 0.0139% (0.10 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 84 - HB2 LEU 61 11.21 +/- 3.82 2.211% * 0.0108% (0.08 1.0 1.00 0.02 0.02) = 0.001% QD2 LEU 7 - HB2 LEU 61 12.24 +/- 1.72 0.843% * 0.0195% (0.14 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 9 - HB2 LEU 61 12.97 +/- 3.43 0.941% * 0.0123% (0.09 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 558 (1.54, 1.54, 26.98 ppm): 1 diagonal assignment: * HG LEU 61 - HG LEU 61 (0.99) kept Peak 559 (0.81, 0.81, 63.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QD2 LEU 61 - QD2 LEU 61 Peak unassigned. Peak 560 (1.25, 0.81, 63.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 561 (1.55, 0.81, 63.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 562 (4.65, 0.81, 63.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 563 (0.75, 0.75, 25.04 ppm): 1 diagonal assignment: * QD1 LEU 61 - QD1 LEU 61 (0.94) kept Peak 564 (0.82, 0.75, 25.04 ppm): 8 chemical-shift based assignments, quality = 0.924, support = 4.82, residual support = 155.9: O QD2 LEU 61 - QD1 LEU 61 2.06 +/- 0.06 59.623% * 94.5964% (0.93 10.0 4.86 157.87) = 98.629% kept QD2 LEU 28 - QD1 LEU 61 5.19 +/- 1.68 16.685% * 4.3797% (0.35 1.0 2.45 17.24) = 1.278% kept HG LEU 71 - QD1 LEU 61 7.80 +/- 3.19 5.275% * 0.8946% (0.49 1.0 0.36 0.29) = 0.083% QG2 VAL 84 - QD1 LEU 61 8.10 +/- 4.11 8.592% * 0.0326% (0.32 1.0 0.02 0.02) = 0.005% QG2 ILE 79 - QD1 LEU 61 7.34 +/- 2.54 7.168% * 0.0358% (0.35 1.0 0.02 0.02) = 0.004% QD2 LEU 7 - QD1 LEU 61 10.11 +/- 2.23 0.809% * 0.0295% (0.29 1.0 0.02 0.02) = 0.000% QG2 VAL 39 - QD1 LEU 61 9.29 +/- 2.07 1.013% * 0.0167% (0.16 1.0 0.02 0.02) = 0.000% QG2 ILE 9 - QD1 LEU 61 10.50 +/- 3.15 0.837% * 0.0147% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 565 (1.24, 0.75, 25.04 ppm): 5 chemical-shift based assignments, quality = 0.93, support = 5.29, residual support = 157.2: O T HB3 LEU 61 - QD1 LEU 61 2.37 +/- 0.29 72.967% * 97.2494% (0.93 10.0 10.00 5.31 157.87) = 99.516% kept HG LEU 50 - QD1 LEU 61 7.85 +/- 2.78 13.050% * 2.5786% (0.39 1.0 1.00 1.28 8.72) = 0.472% kept HG LEU 31 - QD1 LEU 61 8.47 +/- 2.43 9.876% * 0.0595% (0.57 1.0 1.00 0.02 0.02) = 0.008% QG2 THR 10 - QD1 LEU 61 8.70 +/- 2.15 2.700% * 0.0648% (0.62 1.0 1.00 0.02 0.02) = 0.002% QG2 THR 85 - QD1 LEU 61 11.79 +/- 4.01 1.407% * 0.0478% (0.46 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 566 (1.55, 0.75, 25.04 ppm): 9 chemical-shift based assignments, quality = 0.889, support = 5.29, residual support = 157.4: O HG LEU 61 - QD1 LEU 61 2.11 +/- 0.02 81.133% * 97.0563% (0.89 10.0 5.30 157.87) = 99.717% kept HB3 LYS+ 58 - QD1 LEU 61 8.36 +/- 2.97 8.739% * 2.4983% (0.57 1.0 0.81 0.02) = 0.276% kept QG2 THR 10 - QD1 LEU 61 8.70 +/- 2.15 1.789% * 0.0883% (0.81 1.0 0.02 0.02) = 0.002% HG3 LYS+ 34 - QD1 LEU 61 10.96 +/- 2.88 5.142% * 0.0256% (0.23 1.0 0.02 0.02) = 0.002% QD LYS+ 69 - QD1 LEU 61 11.50 +/- 3.17 1.481% * 0.0784% (0.72 1.0 0.02 0.02) = 0.001% HB3 LYS+ 69 - QD1 LEU 61 13.71 +/- 3.43 0.607% * 0.1017% (0.93 1.0 0.02 0.02) = 0.001% HD3 LYS+ 20 - QD1 LEU 61 13.51 +/- 2.47 0.594% * 0.0971% (0.89 1.0 0.02 0.02) = 0.001% QD LYS+ 21 - QD1 LEU 61 13.91 +/- 2.74 0.466% * 0.0158% (0.15 1.0 0.02 0.02) = 0.000% QD LYS+ 118 - QD1 LEU 61 46.59 +/-12.43 0.049% * 0.0385% (0.35 1.0 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 567 (1.77, 0.75, 25.04 ppm): 11 chemical-shift based assignments, quality = 0.939, support = 5.3, residual support = 157.5: O T HB2 LEU 61 - QD1 LEU 61 2.66 +/- 0.39 47.137% * 97.5580% (0.94 10.0 10.00 5.31 157.87) = 99.768% kept HB3 LYS+ 58 - QD1 LEU 61 8.36 +/- 2.97 4.418% * 2.0098% (0.48 1.0 1.00 0.81 0.02) = 0.193% kept QD1 LEU 71 - QD1 LEU 61 6.42 +/- 3.04 18.996% * 0.0437% (0.42 1.0 1.00 0.02 0.29) = 0.018% HB3 LYS+ 66 - QD1 LEU 61 10.58 +/- 3.19 4.255% * 0.0901% (0.87 1.0 1.00 0.02 0.02) = 0.008% HB3 LEU 71 - QD1 LEU 61 7.94 +/- 3.60 17.614% * 0.0193% (0.19 1.0 1.00 0.02 0.29) = 0.007% HD2 LYS+ 20 - QD1 LEU 61 13.54 +/- 2.50 0.704% * 0.0923% (0.89 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 10 - QD1 LEU 61 8.70 +/- 2.15 2.311% * 0.0259% (0.25 1.0 1.00 0.02 0.02) = 0.001% HD2 LYS+ 34 - QD1 LEU 61 11.75 +/- 2.63 2.695% * 0.0171% (0.16 1.0 1.00 0.02 0.02) = 0.001% QB ARG+ 78 - QD1 LEU 61 10.07 +/- 1.54 1.100% * 0.0366% (0.35 1.0 1.00 0.02 0.02) = 0.001% QB LYS+ 109 - QD1 LEU 61 27.83 +/- 9.59 0.496% * 0.0401% (0.39 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 3 - QD1 LEU 61 15.33 +/- 2.24 0.274% * 0.0670% (0.65 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 568 (4.25, 4.25, 55.78 ppm): 3 diagonal assignments: * HA LEU 71 - HA LEU 71 (0.30) kept HA MET 26 - HA MET 26 (0.25) kept HA LEU 35 - HA LEU 35 (0.15) kept Peak 569 (1.05, 4.25, 55.78 ppm): 12 chemical-shift based assignments, quality = 0.273, support = 5.78, residual support = 178.9: T QD2 LEU 71 - HA LEU 71 2.38 +/- 0.77 54.401% * 89.6457% (0.27 10.00 5.84 181.03) = 98.826% kept QG2 THR 10 - HA LEU 35 6.91 +/- 3.07 14.018% * 1.5471% (0.06 1.00 1.50 0.71) = 0.439% kept HB3 LEU 50 - HA LEU 35 8.22 +/- 1.76 3.254% * 6.0004% (0.30 1.00 1.21 0.54) = 0.396% kept QB ALA 81 - HA LEU 35 5.77 +/- 2.45 18.381% * 0.7438% (0.13 1.00 0.36 0.02) = 0.277% kept T QD2 LEU 71 - HA MET 26 8.51 +/- 0.83 1.918% * 0.7939% (0.24 10.00 0.02 0.02) = 0.031% T QD2 LEU 71 - HA LEU 35 10.62 +/- 2.00 1.045% * 0.9941% (0.30 10.00 0.02 0.02) = 0.021% HB3 LEU 50 - HA LEU 71 7.23 +/- 2.23 4.592% * 0.0896% (0.27 1.00 0.02 0.12) = 0.008% HB3 LEU 50 - HA MET 26 11.71 +/- 1.88 0.692% * 0.0794% (0.24 1.00 0.02 0.02) = 0.001% QB ALA 81 - HA LEU 71 13.25 +/- 1.65 0.489% * 0.0375% (0.11 1.00 0.02 0.02) = 0.000% QB ALA 81 - HA MET 26 15.06 +/- 1.92 0.320% * 0.0332% (0.10 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HA LEU 71 12.56 +/- 1.60 0.571% * 0.0186% (0.06 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HA MET 26 15.25 +/- 2.12 0.318% * 0.0165% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.05 A, kept. Peak 570 (1.94, 1.94, 42.84 ppm): 1 diagonal assignment: * HB2 LEU 71 - HB2 LEU 71 (0.96) kept Peak 571 (1.75, 1.75, 42.84 ppm): 1 diagonal assignment: * HB3 LEU 71 - HB3 LEU 71 (0.96) kept Peak 572 (1.05, 1.75, 42.84 ppm): 4 chemical-shift based assignments, quality = 0.947, support = 6.7, residual support = 181.0: O T QD2 LEU 71 - HB3 LEU 71 2.69 +/- 0.38 79.527% * 99.8235% (0.95 10.0 10.00 6.70 181.03) = 99.976% kept HB3 LEU 50 - HB3 LEU 71 6.12 +/- 1.96 17.938% * 0.0998% (0.95 1.0 1.00 0.02 0.12) = 0.023% QB ALA 81 - HB3 LEU 71 12.09 +/- 1.29 1.150% * 0.0570% (0.54 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 10 - HB3 LEU 71 11.67 +/- 1.37 1.385% * 0.0196% (0.19 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 573 (0.83, 1.75, 42.84 ppm): 10 chemical-shift based assignments, quality = 0.934, support = 6.31, residual support = 180.3: O T HG LEU 71 - HB3 LEU 71 2.48 +/- 0.26 66.421% * 97.1732% (0.94 10.0 10.00 6.33 181.03) = 99.535% kept QD1 LEU 68 - HB3 LEU 71 5.37 +/- 1.42 13.318% * 2.1709% (0.24 1.0 1.00 1.76 33.86) = 0.446% kept QD2 LEU 61 - HB3 LEU 71 8.44 +/- 3.06 16.155% * 0.0561% (0.54 1.0 1.00 0.02 0.29) = 0.014% QG2 ILE 79 - HB3 LEU 71 9.18 +/- 1.95 1.654% * 0.0889% (0.86 1.0 1.00 0.02 0.02) = 0.002% T QD2 LEU 37 - HB3 LEU 71 14.61 +/- 2.19 0.387% * 0.1962% (0.19 1.0 10.00 0.02 0.02) = 0.001% QG2 ILE 9 - HB3 LEU 71 13.63 +/- 2.15 0.600% * 0.0601% (0.58 1.0 1.00 0.02 0.02) = 0.001% QG2 VAL 84 - HB3 LEU 71 15.22 +/- 0.74 0.335% * 0.0860% (0.83 1.0 1.00 0.02 0.02) = 0.000% QD1 ILE 9 - HB3 LEU 71 13.80 +/- 2.24 0.499% * 0.0483% (0.47 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 39 - HB3 LEU 71 15.19 +/- 1.98 0.363% * 0.0641% (0.62 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 84 - HB3 LEU 71 16.45 +/- 1.24 0.267% * 0.0561% (0.54 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 574 (1.75, 1.94, 42.84 ppm): 9 chemical-shift based assignments, quality = 0.922, support = 5.19, residual support = 177.7: O T HB3 LEU 71 - HB2 LEU 71 1.75 +/- 0.00 52.361% * 49.8684% (0.95 10.0 10.00 5.24 181.03) = 68.842% kept O QD1 LEU 71 - HB2 LEU 71 2.45 +/- 0.40 23.903% * 46.4454% (0.88 10.0 1.00 5.26 181.03) = 29.270% kept HB3 LYS+ 58 - HB2 LEU 71 4.17 +/- 2.26 20.629% * 3.4684% (0.62 1.0 1.00 2.11 4.35) = 1.886% kept HB2 LEU 61 - HB2 LEU 71 8.86 +/- 3.11 2.100% * 0.0125% (0.24 1.0 1.00 0.02 0.29) = 0.001% QB ARG+ 78 - HB2 LEU 71 10.43 +/- 1.27 0.297% * 0.0486% (0.92 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 109 - HB2 LEU 71 34.75 +/-13.03 0.159% * 0.0476% (0.90 1.0 1.00 0.02 0.02) = 0.000% HD2 LYS+ 34 - HB2 LEU 71 13.47 +/- 2.10 0.152% * 0.0493% (0.94 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LEU 71 11.12 +/- 1.43 0.295% * 0.0161% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 37 - HB2 LEU 71 15.36 +/- 2.02 0.105% * 0.0436% (0.83 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 575 (1.06, 1.94, 42.84 ppm): 4 chemical-shift based assignments, quality = 0.953, support = 6.54, residual support = 180.9: O T QD2 LEU 71 - HB2 LEU 71 2.87 +/- 0.35 67.229% * 99.8115% (0.95 10.0 10.00 6.54 181.03) = 99.953% kept HB3 LEU 50 - HB2 LEU 71 5.38 +/- 2.05 30.392% * 0.0998% (0.95 1.0 1.00 0.02 0.12) = 0.045% QB ALA 81 - HB2 LEU 71 11.59 +/- 1.51 1.105% * 0.0687% (0.66 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 10 - HB2 LEU 71 11.12 +/- 1.43 1.274% * 0.0200% (0.19 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 576 (0.83, 1.94, 42.84 ppm): 10 chemical-shift based assignments, quality = 0.931, support = 6.3, residual support = 179.8: O T HG LEU 71 - HB2 LEU 71 2.63 +/- 0.27 62.566% * 96.3949% (0.94 10.0 10.00 6.33 181.03) = 99.177% kept QD1 LEU 68 - HB2 LEU 71 5.19 +/- 1.10 15.570% * 3.1297% (0.24 1.0 1.00 2.55 33.86) = 0.801% kept QD2 LEU 61 - HB2 LEU 71 8.13 +/- 3.10 15.068% * 0.0557% (0.54 1.0 1.00 0.02 0.29) = 0.014% QG2 ILE 79 - HB2 LEU 71 8.65 +/- 2.09 3.665% * 0.0882% (0.86 1.0 1.00 0.02 0.02) = 0.005% QG2 ILE 9 - HB2 LEU 71 13.17 +/- 2.18 0.656% * 0.0596% (0.58 1.0 1.00 0.02 0.02) = 0.001% QG2 VAL 84 - HB2 LEU 71 14.88 +/- 1.01 0.400% * 0.0853% (0.83 1.0 1.00 0.02 0.02) = 0.001% QD1 ILE 9 - HB2 LEU 71 13.27 +/- 2.17 0.635% * 0.0479% (0.47 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 39 - HB2 LEU 71 14.80 +/- 1.87 0.476% * 0.0636% (0.62 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 84 - HB2 LEU 71 16.15 +/- 1.33 0.304% * 0.0557% (0.54 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 37 - HB2 LEU 71 14.06 +/- 2.11 0.661% * 0.0195% (0.19 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 577 (1.94, 1.75, 42.84 ppm): 7 chemical-shift based assignments, quality = 0.954, support = 5.24, residual support = 181.0: O T HB2 LEU 71 - HB3 LEU 71 1.75 +/- 0.00 96.467% * 99.7567% (0.95 10.0 10.00 5.24 181.03) = 99.999% kept HB3 GLU- 19 - HB3 LEU 71 18.38 +/- 3.49 0.554% * 0.0835% (0.80 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 23 - HB3 LEU 71 8.38 +/- 2.13 1.717% * 0.0249% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB3 GLN 56 - HB3 LEU 71 10.79 +/- 2.41 0.664% * 0.0375% (0.36 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 94 - HB3 LEU 71 22.22 +/- 6.70 0.348% * 0.0198% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB2 MET 46 - HB3 LEU 71 17.46 +/- 1.50 0.107% * 0.0526% (0.50 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 36 - HB3 LEU 71 15.94 +/- 1.64 0.143% * 0.0249% (0.24 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 578 (4.25, 1.94, 42.84 ppm): 9 chemical-shift based assignments, quality = 0.882, support = 5.31, residual support = 181.0: O HA LEU 71 - HB2 LEU 71 2.80 +/- 0.19 91.446% * 99.5610% (0.88 10.0 5.31 181.03) = 99.994% kept HA MET 26 - HB2 LEU 71 9.61 +/- 1.02 2.628% * 0.1041% (0.92 1.0 0.02 0.02) = 0.003% HA LEU 35 - HB2 LEU 71 11.73 +/- 1.97 2.149% * 0.0405% (0.36 1.0 0.02 0.02) = 0.001% HA GLU- 3 - HB2 LEU 71 12.38 +/- 1.26 1.332% * 0.0405% (0.36 1.0 0.02 0.02) = 0.001% HA GLU- 94 - HB2 LEU 71 24.84 +/- 7.23 0.442% * 0.1041% (0.92 1.0 0.02 0.02) = 0.001% HB THR 62 - HB2 LEU 71 11.44 +/- 1.42 1.581% * 0.0269% (0.24 1.0 0.02 2.42) = 0.000% HA GLU- 101 - HB2 LEU 71 27.39 +/- 7.44 0.177% * 0.0741% (0.66 1.0 0.02 0.02) = 0.000% HB THR 85 - HB2 LEU 71 23.13 +/- 2.04 0.175% * 0.0189% (0.17 1.0 0.02 0.02) = 0.000% HA ALA 116 - HB2 LEU 71 57.50 +/-17.92 0.069% * 0.0300% (0.27 1.0 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 579 (4.25, 1.75, 42.84 ppm): 8 chemical-shift based assignments, quality = 0.937, support = 4.98, residual support = 181.0: O HA LEU 71 - HB3 LEU 71 2.68 +/- 0.29 91.330% * 99.6276% (0.94 10.0 4.98 181.03) = 99.994% kept HA MET 26 - HB3 LEU 71 9.53 +/- 1.67 3.721% * 0.0912% (0.86 1.0 0.02 0.02) = 0.004% HA LEU 35 - HB3 LEU 71 12.35 +/- 1.90 1.635% * 0.0495% (0.47 1.0 0.02 0.02) = 0.001% HB THR 62 - HB3 LEU 71 11.54 +/- 1.47 1.442% * 0.0347% (0.33 1.0 0.02 2.42) = 0.001% HA GLU- 3 - HB3 LEU 71 12.41 +/- 1.59 1.314% * 0.0283% (0.27 1.0 0.02 0.02) = 0.000% HA GLU- 94 - HB3 LEU 71 25.07 +/- 7.21 0.378% * 0.0912% (0.86 1.0 0.02 0.02) = 0.000% HA GLU- 101 - HB3 LEU 71 27.39 +/- 7.17 0.140% * 0.0575% (0.54 1.0 0.02 0.02) = 0.000% HA ALA 116 - HB3 LEU 71 57.33 +/-17.93 0.040% * 0.0201% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 580 (0.83, 0.83, 28.28 ppm): 1 diagonal assignment: * HG LEU 71 - HG LEU 71 (0.99) kept Peak 581 (1.05, 0.83, 28.28 ppm): 4 chemical-shift based assignments, quality = 0.978, support = 6.97, residual support = 180.9: O T QD2 LEU 71 - HG LEU 71 2.11 +/- 0.02 93.638% * 98.9347% (0.98 10.0 10.00 6.98 181.03) = 99.944% kept T HB3 LEU 50 - HG LEU 71 6.64 +/- 1.45 5.225% * 0.9893% (0.98 1.0 10.00 0.02 0.12) = 0.056% QB ALA 81 - HG LEU 71 12.20 +/- 1.47 0.566% * 0.0565% (0.56 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HG LEU 71 12.17 +/- 1.28 0.572% * 0.0194% (0.19 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 582 (1.75, 0.83, 28.28 ppm): 11 chemical-shift based assignments, quality = 0.945, support = 5.65, residual support = 178.7: O QD1 LEU 71 - HG LEU 71 2.11 +/- 0.01 45.426% * 46.1947% (0.95 10.0 1.00 5.29 181.03) = 59.685% kept O T HB3 LEU 71 - HG LEU 71 2.48 +/- 0.26 29.622% * 46.1947% (0.95 10.0 10.00 6.33 181.03) = 38.921% kept T HB2 LEU 61 - HG LEU 71 8.40 +/- 3.17 6.558% * 2.7118% (0.30 1.0 10.00 0.37 0.29) = 0.506% kept HB3 LYS+ 58 - HG LEU 71 5.76 +/- 2.21 5.107% * 3.0690% (0.63 1.0 1.00 2.00 4.35) = 0.446% kept HB3 LYS+ 66 - HG LEU 71 4.89 +/- 1.06 12.030% * 1.2833% (0.15 1.0 1.00 3.48 31.85) = 0.439% kept T HB2 LEU 37 - HG LEU 71 15.04 +/- 1.65 0.145% * 0.3833% (0.79 1.0 10.00 0.02 0.02) = 0.002% QB ARG+ 78 - HG LEU 71 12.18 +/- 1.29 0.286% * 0.0474% (0.98 1.0 1.00 0.02 0.02) = 0.000% HD2 LYS+ 34 - HG LEU 71 13.40 +/- 1.87 0.231% * 0.0453% (0.93 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 109 - HG LEU 71 34.65 +/-13.03 0.196% * 0.0469% (0.97 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HG LEU 71 12.17 +/- 1.28 0.275% * 0.0151% (0.31 1.0 1.00 0.02 0.02) = 0.000% HD2 LYS+ 20 - HG LEU 71 15.72 +/- 1.71 0.123% * 0.0084% (0.17 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 583 (1.94, 0.83, 28.28 ppm): 7 chemical-shift based assignments, quality = 0.978, support = 6.33, residual support = 181.0: O T HB2 LEU 71 - HG LEU 71 2.63 +/- 0.27 89.273% * 99.2455% (0.98 10.0 10.00 6.33 181.03) = 99.994% kept T HB2 MET 46 - HG LEU 71 17.12 +/- 1.44 0.389% * 0.5669% (0.56 1.0 10.00 0.02 0.02) = 0.002% HG3 PRO 23 - HG LEU 71 7.76 +/- 1.76 6.743% * 0.0278% (0.27 1.0 1.00 0.02 0.02) = 0.002% HB3 GLU- 19 - HG LEU 71 19.08 +/- 3.46 1.240% * 0.0802% (0.79 1.0 1.00 0.02 0.02) = 0.001% HB3 GLN 56 - HG LEU 71 12.48 +/- 2.08 1.065% * 0.0342% (0.34 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 36 - HG LEU 71 15.02 +/- 1.61 0.609% * 0.0278% (0.27 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 94 - HG LEU 71 22.55 +/- 6.42 0.682% * 0.0175% (0.17 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 584 (4.25, 0.83, 28.28 ppm): 8 chemical-shift based assignments, quality = 0.968, support = 5.62, residual support = 181.0: O HA LEU 71 - HG LEU 71 3.55 +/- 0.31 82.492% * 99.6276% (0.97 10.0 5.62 181.03) = 99.987% kept HA MET 26 - HG LEU 71 8.70 +/- 0.85 6.978% * 0.0912% (0.89 1.0 0.02 0.02) = 0.008% HA LEU 35 - HG LEU 71 11.85 +/- 1.90 3.159% * 0.0495% (0.48 1.0 0.02 0.02) = 0.002% HB THR 62 - HG LEU 71 10.43 +/- 1.60 4.158% * 0.0347% (0.34 1.0 0.02 2.42) = 0.002% HA GLU- 3 - HG LEU 71 12.49 +/- 1.11 2.198% * 0.0283% (0.27 1.0 0.02 0.02) = 0.001% HA GLU- 94 - HG LEU 71 25.37 +/- 6.93 0.591% * 0.0912% (0.89 1.0 0.02 0.02) = 0.001% HA GLU- 101 - HG LEU 71 27.59 +/- 7.36 0.332% * 0.0575% (0.56 1.0 0.02 0.02) = 0.000% HA ALA 116 - HG LEU 71 57.44 +/-17.77 0.090% * 0.0201% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 585 (1.06, 1.06, 23.75 ppm): 1 diagonal assignment: * QD2 LEU 71 - QD2 LEU 71 (0.99) kept Peak 586 (0.83, 1.06, 23.75 ppm): 10 chemical-shift based assignments, quality = 0.974, support = 6.95, residual support = 180.1: O T HG LEU 71 - QD2 LEU 71 2.11 +/- 0.02 79.787% * 93.8308% (0.98 10.0 10.00 6.98 181.03) = 99.453% kept QD2 LEU 61 - QD2 LEU 71 6.44 +/- 2.10 9.791% * 2.2695% (0.52 1.0 1.00 0.91 0.29) = 0.295% kept QD1 LEU 68 - QD2 LEU 71 5.64 +/- 0.81 5.355% * 3.4728% (0.27 1.0 1.00 2.64 33.86) = 0.247% kept QG2 ILE 79 - QD2 LEU 71 8.61 +/- 1.94 1.997% * 0.0874% (0.91 1.0 1.00 0.02 0.02) = 0.002% QG2 VAL 39 - QD2 LEU 71 12.69 +/- 2.06 0.560% * 0.0650% (0.68 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 84 - QD2 LEU 71 12.71 +/- 1.44 0.420% * 0.0849% (0.88 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 9 - QD2 LEU 71 12.41 +/- 2.05 0.563% * 0.0612% (0.64 1.0 1.00 0.02 0.02) = 0.000% QD1 ILE 9 - QD2 LEU 71 12.50 +/- 2.10 0.524% * 0.0498% (0.52 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 84 - QD2 LEU 71 13.65 +/- 1.65 0.349% * 0.0574% (0.60 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 37 - QD2 LEU 71 12.12 +/- 2.02 0.654% * 0.0211% (0.22 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.56 A violated in 0 structures by 0.00 A, kept. Peak 587 (1.75, 1.06, 23.75 ppm): 10 chemical-shift based assignments, quality = 0.94, support = 5.98, residual support = 179.2: O QD1 LEU 71 - QD2 LEU 71 2.07 +/- 0.06 50.619% * 46.9491% (0.93 10.0 1.00 5.65 181.03) = 64.270% kept O T HB3 LEU 71 - QD2 LEU 71 2.69 +/- 0.38 26.371% * 48.6484% (0.97 10.0 10.00 6.70 181.03) = 34.695% kept HB3 LYS+ 58 - QD2 LEU 71 4.79 +/- 1.74 8.393% * 3.3526% (0.64 1.0 1.00 2.09 4.35) = 0.761% kept HB2 LEU 61 - QD2 LEU 71 6.73 +/- 2.71 11.958% * 0.8406% (0.27 1.0 1.00 1.22 0.29) = 0.272% kept QB LYS+ 109 - QD2 LEU 71 28.85 +/-11.05 0.920% * 0.0479% (0.95 1.0 1.00 0.02 0.02) = 0.001% QB ARG+ 78 - QD2 LEU 71 10.47 +/- 0.99 0.438% * 0.0486% (0.97 1.0 1.00 0.02 0.02) = 0.001% HD2 LYS+ 34 - QD2 LEU 71 12.29 +/- 1.60 0.310% * 0.0479% (0.95 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 37 - QD2 LEU 71 13.26 +/- 1.86 0.283% * 0.0415% (0.82 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - QD2 LEU 71 10.55 +/- 1.36 0.523% * 0.0158% (0.31 1.0 1.00 0.02 0.02) = 0.000% HD2 LYS+ 20 - QD2 LEU 71 14.21 +/- 1.66 0.185% * 0.0077% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 588 (1.93, 1.06, 23.75 ppm): 7 chemical-shift based assignments, quality = 0.692, support = 5.97, residual support = 134.2: O T HB2 LEU 71 - QD2 LEU 71 2.87 +/- 0.35 49.428% * 66.8702% (0.82 10.0 10.00 6.54 181.03) = 68.616% kept T HB2 LYS+ 66 - QD2 LEU 71 3.09 +/- 0.84 45.925% * 32.9129% (0.41 1.0 10.00 4.72 31.85) = 31.379% kept HB3 GLU- 19 - QD2 LEU 71 16.92 +/- 2.91 1.084% * 0.0799% (0.98 1.0 1.00 0.02 0.02) = 0.002% HB3 GLN 56 - QD2 LEU 71 10.10 +/- 1.83 1.362% * 0.0612% (0.75 1.0 1.00 0.02 0.02) = 0.002% QB GLU- 94 - QD2 LEU 71 18.86 +/- 5.65 0.526% * 0.0421% (0.52 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 33 - QD2 LEU 71 10.18 +/- 1.16 1.242% * 0.0178% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB2 MET 46 - QD2 LEU 71 14.74 +/- 1.69 0.433% * 0.0158% (0.20 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 590 (4.25, 1.06, 23.75 ppm): 9 chemical-shift based assignments, quality = 0.883, support = 5.83, residual support = 180.7: T HA LEU 71 - QD2 LEU 71 2.38 +/- 0.77 85.189% * 95.9346% (0.88 10.00 5.84 181.03) = 99.806% kept HB THR 62 - QD2 LEU 71 8.34 +/- 1.61 4.680% * 2.3713% (0.22 1.00 1.99 2.42) = 0.136% kept T HA MET 26 - QD2 LEU 71 8.51 +/- 0.83 3.581% * 1.0485% (0.97 10.00 0.02 0.02) = 0.046% T HA LEU 35 - QD2 LEU 71 10.62 +/- 2.00 1.972% * 0.3649% (0.34 10.00 0.02 0.02) = 0.009% HA GLU- 94 - QD2 LEU 71 21.24 +/- 6.27 1.497% * 0.1049% (0.97 1.00 0.02 0.02) = 0.002% HA GLU- 3 - QD2 LEU 71 11.57 +/- 1.37 1.741% * 0.0440% (0.41 1.00 0.02 0.02) = 0.001% HA GLU- 101 - QD2 LEU 71 23.11 +/- 6.40 0.781% * 0.0777% (0.72 1.00 0.02 0.02) = 0.001% HB THR 85 - QD2 LEU 71 19.57 +/- 2.07 0.355% * 0.0212% (0.20 1.00 0.02 0.02) = 0.000% HA ALA 116 - QD2 LEU 71 47.64 +/-15.20 0.204% * 0.0330% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.15 A, kept. Peak 591 (1.76, 1.76, 26.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QD1 LEU 71 - QD1 LEU 71 Peak unassigned. Peak 592 (1.06, 1.76, 26.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 593 (0.83, 1.76, 26.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 594 (4.25, 1.76, 26.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 595 (3.87, 3.87, 58.37 ppm): 1 diagonal assignment: * HA LEU 68 - HA LEU 68 (0.60) kept Peak 596 (0.85, 3.87, 58.37 ppm): 12 chemical-shift based assignments, quality = 0.528, support = 5.16, residual support = 60.1: T QD1 LEU 50 - HA LEU 68 3.88 +/- 1.14 28.121% * 55.0423% (0.55 10.00 3.96 22.07) = 55.284% kept QD1 LEU 68 - HA LEU 68 3.43 +/- 0.55 36.069% * 20.6219% (0.69 1.00 6.00 157.33) = 26.566% kept T HG LEU 71 - HA LEU 68 4.37 +/- 0.80 21.638% * 23.4476% (0.23 10.00 7.60 33.86) = 18.121% kept QD1 LEU 7 - HA LEU 68 6.25 +/- 0.93 6.866% * 0.0389% (0.39 1.00 0.02 0.02) = 0.010% T QG2 VAL 39 - HA LEU 68 15.21 +/- 1.50 0.435% * 0.5253% (0.52 10.00 0.02 0.02) = 0.008% QG2 ILE 79 - HA LEU 68 8.35 +/- 1.90 3.656% * 0.0335% (0.33 1.00 0.02 0.02) = 0.004% QD1 ILE 9 - HA LEU 68 12.53 +/- 2.01 0.921% * 0.0616% (0.62 1.00 0.02 0.02) = 0.002% QG2 ILE 9 - HA LEU 68 12.46 +/- 1.92 0.929% * 0.0550% (0.55 1.00 0.02 0.02) = 0.002% QD2 LEU 37 - HA LEU 68 14.16 +/- 1.78 0.563% * 0.0681% (0.68 1.00 0.02 0.02) = 0.001% QG1 VAL 84 - HA LEU 68 17.09 +/- 1.20 0.289% * 0.0574% (0.57 1.00 0.02 0.02) = 0.001% QG2 VAL 84 - HA LEU 68 15.73 +/- 0.83 0.365% * 0.0362% (0.36 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - HA LEU 68 43.71 +/-14.40 0.148% * 0.0120% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.02 A, kept. Peak 597 (0.60, 3.87, 58.37 ppm): 3 chemical-shift based assignments, quality = 0.647, support = 5.29, residual support = 156.9: T QD2 LEU 68 - HA LEU 68 2.87 +/- 0.69 78.738% * 97.9364% (0.65 10.00 5.31 157.33) = 99.634% kept QB ALA 24 - HA LEU 68 6.23 +/- 0.61 14.056% * 1.9621% (0.15 1.00 1.70 40.27) = 0.356% kept QD1 LEU 35 - HA LEU 68 7.91 +/- 1.59 7.206% * 0.1015% (0.67 1.00 0.02 0.02) = 0.009% Distance limit 3.27 A violated in 0 structures by 0.12 A, kept. Peak 598 (1.12, 3.87, 58.37 ppm): 9 chemical-shift based assignments, quality = 0.595, support = 5.51, residual support = 157.3: O T HB3 LEU 68 - HA LEU 68 2.60 +/- 0.29 88.568% * 99.3845% (0.60 10.0 10.00 5.51 157.33) = 99.990% kept QG2 THR 2 - HA LEU 68 8.57 +/- 2.06 3.246% * 0.1106% (0.66 1.0 1.00 0.02 0.02) = 0.004% HB3 LYS+ 20 - HA LEU 68 12.61 +/- 1.64 0.973% * 0.1146% (0.69 1.0 1.00 0.02 0.02) = 0.001% HG3 ARG+ 78 - HA LEU 68 11.95 +/- 1.39 1.108% * 0.0994% (0.60 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 10 - HA LEU 68 10.93 +/- 1.18 1.832% * 0.0378% (0.23 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 32 - HA LEU 68 9.89 +/- 1.85 2.386% * 0.0286% (0.17 1.0 1.00 0.02 0.20) = 0.001% HG3 LYS+ 20 - HA LEU 68 13.18 +/- 2.09 0.969% * 0.0649% (0.39 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 14 - HA LEU 68 16.91 +/- 2.39 0.419% * 0.1084% (0.65 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 11 - HA LEU 68 15.93 +/- 1.19 0.498% * 0.0514% (0.31 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 599 (2.19, 3.87, 58.37 ppm): 13 chemical-shift based assignments, quality = 0.682, support = 5.48, residual support = 157.3: O T HB2 LEU 68 - HA LEU 68 2.58 +/- 0.35 57.816% * 50.2881% (0.69 10.0 10.00 5.49 157.33) = 67.518% kept O T HG LEU 68 - HA LEU 68 3.64 +/- 0.50 28.365% * 49.2923% (0.67 10.0 10.00 5.45 157.33) = 32.469% kept HG3 GLU- 19 - HA LEU 68 16.03 +/- 3.57 5.199% * 0.0503% (0.69 1.0 1.00 0.02 0.02) = 0.006% HB2 MET 26 - HA LEU 68 7.74 +/- 1.03 3.141% * 0.0493% (0.67 1.0 1.00 0.02 39.84) = 0.004% HG2 GLU- 3 - HA LEU 68 11.63 +/- 1.24 0.690% * 0.0476% (0.65 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 3 - HA LEU 68 12.01 +/- 1.67 0.689% * 0.0476% (0.65 1.0 1.00 0.02 0.02) = 0.001% HB ILE 48 - HA LEU 68 11.37 +/- 1.15 0.821% * 0.0189% (0.26 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 23 - HA LEU 68 8.51 +/- 1.24 2.112% * 0.0068% (0.09 1.0 1.00 0.02 0.76) = 0.000% HB2 GLU- 36 - HA LEU 68 15.18 +/- 1.74 0.362% * 0.0305% (0.42 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 89 - HA LEU 68 19.29 +/- 2.57 0.187% * 0.0493% (0.67 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 98 - HA LEU 68 24.01 +/- 6.22 0.168% * 0.0476% (0.65 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA LEU 68 15.29 +/- 1.47 0.341% * 0.0225% (0.31 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 101 - HA LEU 68 25.34 +/- 7.01 0.110% * 0.0493% (0.67 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 600 (2.19, 2.19, 26.01 ppm): 1 diagonal assignment: * HG LEU 68 - HG LEU 68 (0.61) kept Peak 601 (3.87, 2.19, 26.01 ppm): 10 chemical-shift based assignments, quality = 0.578, support = 5.35, residual support = 152.7: O T HA LEU 68 - HG LEU 68 3.64 +/- 0.50 73.805% * 86.9839% (0.58 10.0 10.00 5.45 157.33) = 96.425% kept HB3 SER 67 - HG LEU 68 6.10 +/- 0.79 19.017% * 12.4934% (0.60 1.0 1.00 2.74 29.12) = 3.568% kept HA LYS+ 33 - HG LEU 68 12.38 +/- 1.79 2.255% * 0.0412% (0.27 1.0 1.00 0.02 0.02) = 0.001% HA VAL 39 - HG LEU 68 17.24 +/- 1.99 0.812% * 0.0870% (0.58 1.0 1.00 0.02 0.02) = 0.001% HB THR 41 - HG LEU 68 18.81 +/- 2.77 0.729% * 0.0825% (0.55 1.0 1.00 0.02 0.02) = 0.001% QB SER 95 - HG LEU 68 22.99 +/- 6.24 0.688% * 0.0825% (0.55 1.0 1.00 0.02 0.02) = 0.001% HA1 GLY 108 - HG LEU 68 38.11 +/-14.00 0.510% * 0.0920% (0.61 1.0 1.00 0.02 0.02) = 0.001% HA VAL 38 - HG LEU 68 15.74 +/- 2.00 1.089% * 0.0345% (0.23 1.0 1.00 0.02 0.02) = 0.001% HB3 SER 45 - HG LEU 68 21.87 +/- 2.11 0.386% * 0.0870% (0.58 1.0 1.00 0.02 0.02) = 0.001% HD2 PRO 17 - HG LEU 68 18.83 +/- 2.62 0.708% * 0.0161% (0.11 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 603 (3.87, 0.85, 26.01 ppm): 10 chemical-shift based assignments, quality = 0.462, support = 3.92, residual support = 21.7: T HA LEU 68 - QD1 LEU 50 3.88 +/- 1.14 60.334% * 91.6977% (0.46 10.00 3.96 22.07) = 98.243% kept HB3 SER 67 - QD1 LEU 50 7.54 +/- 1.16 13.802% * 6.7430% (0.48 1.00 1.40 0.10) = 1.653% kept T HA VAL 39 - QD1 LEU 50 12.36 +/- 1.28 3.753% * 0.9170% (0.46 10.00 0.02 0.02) = 0.061% HA LYS+ 33 - QD1 LEU 50 9.47 +/- 0.74 6.698% * 0.2265% (0.22 1.00 0.10 0.02) = 0.027% QB SER 95 - QD1 LEU 50 16.91 +/- 4.77 3.113% * 0.0869% (0.44 1.00 0.02 0.02) = 0.005% HB THR 41 - QD1 LEU 50 13.70 +/- 1.62 2.391% * 0.0869% (0.44 1.00 0.02 0.02) = 0.004% HA VAL 38 - QD1 LEU 50 11.55 +/- 1.26 4.504% * 0.0364% (0.18 1.00 0.02 0.02) = 0.003% HB3 SER 45 - QD1 LEU 50 15.80 +/- 1.23 1.385% * 0.0917% (0.46 1.00 0.02 0.02) = 0.002% HA1 GLY 108 - QD1 LEU 50 30.67 +/-10.91 0.709% * 0.0969% (0.49 1.00 0.02 0.02) = 0.001% HD2 PRO 17 - QD1 LEU 50 12.60 +/- 1.75 3.310% * 0.0170% (0.09 1.00 0.02 0.02) = 0.001% Distance limit 4.14 A violated in 1 structures by 0.29 A, kept. Peak 604 (2.19, 0.85, 26.01 ppm): 14 chemical-shift based assignments, quality = 0.442, support = 4.16, residual support = 21.8: T HG LEU 68 - QD1 LEU 50 3.99 +/- 1.67 30.446% * 48.4830% (0.46 10.00 4.48 22.07) = 50.982% kept T HB2 LEU 68 - QD1 LEU 50 3.85 +/- 1.15 30.657% * 44.4581% (0.42 10.00 3.96 22.07) = 47.073% kept T HB2 MET 26 - QD1 LEU 50 7.63 +/- 1.65 10.826% * 4.0992% (0.46 10.00 0.17 0.02) = 1.533% kept HG2 GLN 49 - QD1 LEU 50 7.72 +/- 0.70 3.857% * 1.5362% (0.09 1.00 3.42 67.46) = 0.205% kept HG2 PRO 23 - QD1 LEU 50 7.27 +/- 1.39 4.467% * 0.9529% (0.17 1.00 1.09 1.85) = 0.147% kept HG3 GLU- 19 - QD1 LEU 50 10.53 +/- 2.15 7.841% * 0.1844% (0.42 1.00 0.08 0.02) = 0.050% HG3 GLU- 36 - QD1 LEU 50 10.66 +/- 1.37 1.582% * 0.0392% (0.37 1.00 0.02 0.02) = 0.002% HG2 GLU- 3 - QD1 LEU 50 11.02 +/- 1.13 1.163% * 0.0502% (0.48 1.00 0.02 0.02) = 0.002% HG3 GLU- 3 - QD1 LEU 50 11.28 +/- 1.50 1.129% * 0.0502% (0.48 1.00 0.02 0.02) = 0.002% QG GLU- 89 - QD1 LEU 50 13.04 +/- 1.63 0.817% * 0.0485% (0.46 1.00 0.02 0.02) = 0.001% HB ILE 48 - QD1 LEU 50 7.51 +/- 1.07 4.947% * 0.0079% (0.08 1.00 0.02 1.62) = 0.001% HB2 GLU- 36 - QD1 LEU 50 10.53 +/- 0.93 1.471% * 0.0158% (0.15 1.00 0.02 0.02) = 0.001% QG GLU- 98 - QD1 LEU 50 18.32 +/- 5.22 0.439% * 0.0352% (0.34 1.00 0.02 0.02) = 0.001% QG GLU- 101 - QD1 LEU 50 19.78 +/- 5.50 0.357% * 0.0392% (0.37 1.00 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.46 A, kept. Peak 605 (1.12, 2.19, 26.01 ppm): 9 chemical-shift based assignments, quality = 0.547, support = 6.04, residual support = 157.3: O T HB3 LEU 68 - HG LEU 68 2.52 +/- 0.28 80.697% * 99.4090% (0.55 10.0 10.00 6.04 157.33) = 99.980% kept QG2 THR 2 - HG LEU 68 6.93 +/- 1.84 9.646% * 0.1086% (0.60 1.0 1.00 0.02 0.02) = 0.013% HB3 LYS+ 20 - HG LEU 68 10.99 +/- 2.01 1.464% * 0.1106% (0.61 1.0 1.00 0.02 0.02) = 0.002% HG3 ARG+ 78 - HG LEU 68 12.20 +/- 2.49 1.204% * 0.0994% (0.55 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 32 - HG LEU 68 10.09 +/- 2.19 3.521% * 0.0247% (0.14 1.0 1.00 0.02 0.20) = 0.001% HG3 LYS+ 20 - HG LEU 68 11.48 +/- 2.40 1.342% * 0.0583% (0.32 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 10 - HG LEU 68 10.85 +/- 1.68 1.314% * 0.0368% (0.20 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 14 - HG LEU 68 16.63 +/- 2.46 0.427% * 0.1070% (0.59 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 11 - HG LEU 68 15.79 +/- 1.55 0.383% * 0.0456% (0.25 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 606 (0.86, 2.19, 26.01 ppm): 12 chemical-shift based assignments, quality = 0.585, support = 5.18, residual support = 123.5: O QD1 LEU 68 - HG LEU 68 2.10 +/- 0.02 59.364% * 51.9040% (0.60 10.0 1.00 5.42 157.33) = 75.009% kept T QD1 LEU 50 - HG LEU 68 3.99 +/- 1.67 22.484% * 45.4250% (0.53 1.0 10.00 4.48 22.07) = 24.863% kept HG LEU 71 - HG LEU 68 6.80 +/- 0.80 1.986% * 2.3702% (0.17 1.0 1.00 3.26 33.86) = 0.115% kept QD1 LEU 7 - HG LEU 68 5.02 +/- 1.55 12.621% * 0.0339% (0.39 1.0 1.00 0.02 0.02) = 0.010% QG2 ILE 79 - HG LEU 68 8.08 +/- 1.96 1.872% * 0.0215% (0.25 1.0 1.00 0.02 0.02) = 0.001% QD1 ILE 9 - HG LEU 68 11.81 +/- 2.09 0.490% * 0.0437% (0.51 1.0 1.00 0.02 0.02) = 0.001% QG2 ILE 9 - HG LEU 68 11.90 +/- 1.93 0.387% * 0.0380% (0.44 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 37 - HG LEU 68 13.38 +/- 2.19 0.277% * 0.0524% (0.61 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 39 - HG LEU 68 14.75 +/- 1.91 0.204% * 0.0360% (0.42 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 84 - HG LEU 68 17.48 +/- 1.96 0.113% * 0.0400% (0.47 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 84 - HG LEU 68 16.13 +/- 1.63 0.143% * 0.0235% (0.27 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - HG LEU 68 43.68 +/-14.68 0.059% * 0.0117% (0.14 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 607 (0.60, 2.19, 26.01 ppm): 3 chemical-shift based assignments, quality = 0.586, support = 5.83, residual support = 156.6: O T QD2 LEU 68 - HG LEU 68 2.10 +/- 0.01 81.248% * 96.9703% (0.59 10.0 10.00 5.85 157.33) = 99.411% kept QB ALA 24 - HG LEU 68 4.50 +/- 1.17 15.812% * 2.9328% (0.12 1.0 1.00 2.95 40.27) = 0.585% kept QD1 LEU 35 - HG LEU 68 7.87 +/- 2.03 2.939% * 0.0970% (0.59 1.0 1.00 0.02 0.02) = 0.004% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 608 (1.12, 0.85, 26.01 ppm): 9 chemical-shift based assignments, quality = 0.431, support = 3.9, residual support = 21.0: T HB3 LEU 68 - QD1 LEU 50 3.89 +/- 1.16 33.475% * 88.3026% (0.44 10.00 4.02 22.07) = 95.117% kept QG2 THR 10 - QD1 LEU 50 6.07 +/- 1.26 15.917% * 4.2611% (0.16 1.00 2.61 1.27) = 2.182% kept HB3 LYS+ 20 - QD1 LEU 50 7.11 +/- 1.73 10.271% * 3.7361% (0.49 1.00 0.76 0.02) = 1.235% kept HG3 ARG+ 78 - QD1 LEU 50 6.68 +/- 1.39 13.073% * 1.7930% (0.44 1.00 0.41 0.39) = 0.754% kept HG3 LYS+ 20 - QD1 LEU 50 7.58 +/- 2.01 12.818% * 1.6534% (0.26 1.00 0.64 0.02) = 0.682% kept QG2 THR 2 - QD1 LEU 50 8.04 +/- 1.36 4.326% * 0.0965% (0.48 1.00 0.02 0.02) = 0.013% QG2 THR 14 - QD1 LEU 50 11.06 +/- 1.98 2.932% * 0.0950% (0.47 1.00 0.02 0.02) = 0.009% QG2 THR 11 - QD1 LEU 50 10.22 +/- 1.34 2.644% * 0.0405% (0.20 1.00 0.02 0.11) = 0.003% HG3 LYS+ 32 - QD1 LEU 50 7.96 +/- 1.34 4.544% * 0.0219% (0.11 1.00 0.02 4.15) = 0.003% Distance limit 3.10 A violated in 1 structures by 0.45 A, kept. Peak 609 (0.60, 0.85, 26.01 ppm): 3 chemical-shift based assignments, quality = 0.47, support = 3.71, residual support = 22.0: T QD2 LEU 68 - QD1 LEU 50 3.06 +/- 1.54 57.000% * 99.5143% (0.47 10.00 3.71 22.07) = 99.879% kept QB ALA 24 - QD1 LEU 50 6.21 +/- 0.63 8.970% * 0.3862% (0.10 1.00 0.38 0.02) = 0.061% QD1 LEU 35 - QD1 LEU 50 4.71 +/- 1.69 34.030% * 0.0995% (0.47 1.00 0.02 0.54) = 0.060% Distance limit 2.63 A violated in 3 structures by 0.74 A, kept. Peak 614 (0.59, 0.59, 62.58 ppm): 1 diagonal assignment: * QD2 LEU 68 - QD2 LEU 68 (1.00) kept Peak 615 (0.85, 0.59, 62.58 ppm): 11 chemical-shift based assignments, quality = 0.902, support = 4.87, residual support = 112.8: O QD1 LEU 68 - QD2 LEU 68 2.03 +/- 0.05 45.032% * 55.6904% (0.99 10.0 1.00 5.44 157.33) = 67.049% kept T QD1 LEU 50 - QD2 LEU 68 3.06 +/- 1.54 29.767% * 40.8006% (0.73 1.0 10.00 3.71 22.07) = 32.471% kept HG LEU 71 - QD2 LEU 68 5.19 +/- 1.47 5.488% * 3.1623% (0.41 1.0 1.00 2.74 33.86) = 0.464% kept QD1 LEU 7 - QD2 LEU 68 4.10 +/- 1.55 14.623% * 0.0273% (0.49 1.0 1.00 0.02 0.02) = 0.011% QG2 ILE 79 - QD2 LEU 68 6.25 +/- 1.74 2.915% * 0.0318% (0.57 1.0 1.00 0.02 0.02) = 0.002% QD1 ILE 9 - QD2 LEU 68 9.40 +/- 1.74 0.584% * 0.0532% (0.95 1.0 1.00 0.02 0.02) = 0.001% QG2 ILE 9 - QD2 LEU 68 9.51 +/- 1.41 0.535% * 0.0487% (0.87 1.0 1.00 0.02 0.02) = 0.001% QD2 LEU 37 - QD2 LEU 68 10.56 +/- 1.94 0.398% * 0.0542% (0.97 1.0 1.00 0.02 0.02) = 0.001% QG2 VAL 39 - QD2 LEU 68 11.74 +/- 1.64 0.308% * 0.0469% (0.84 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 84 - QD2 LEU 68 13.82 +/- 1.59 0.155% * 0.0504% (0.90 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 84 - QD2 LEU 68 12.72 +/- 1.45 0.195% * 0.0341% (0.61 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 616 (1.12, 0.59, 62.58 ppm): 9 chemical-shift based assignments, quality = 0.923, support = 5.84, residual support = 157.3: O T HB3 LEU 68 - QD2 LEU 68 2.69 +/- 0.40 67.614% * 99.4313% (0.92 10.0 10.00 5.84 157.33) = 99.971% kept QG2 THR 2 - QD2 LEU 68 6.62 +/- 1.58 6.835% * 0.1068% (0.99 1.0 1.00 0.02 0.02) = 0.011% HB3 LYS+ 20 - QD2 LEU 68 8.76 +/- 1.71 2.562% * 0.1068% (0.99 1.0 1.00 0.02 0.02) = 0.004% HG3 ARG+ 78 - QD2 LEU 68 9.87 +/- 1.93 2.679% * 0.0994% (0.92 1.0 1.00 0.02 0.02) = 0.004% HG3 LYS+ 32 - QD2 LEU 68 7.54 +/- 2.56 12.076% * 0.0213% (0.20 1.0 1.00 0.02 0.20) = 0.004% HG3 LYS+ 20 - QD2 LEU 68 9.16 +/- 2.39 3.235% * 0.0524% (0.49 1.0 1.00 0.02 0.02) = 0.003% QG2 THR 10 - QD2 LEU 68 8.61 +/- 1.46 3.469% * 0.0360% (0.33 1.0 1.00 0.02 0.02) = 0.002% QG2 THR 14 - QD2 LEU 68 13.40 +/- 2.06 0.673% * 0.1056% (0.98 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 11 - QD2 LEU 68 12.66 +/- 1.42 0.856% * 0.0404% (0.38 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 617 (2.19, 0.59, 62.58 ppm): 13 chemical-shift based assignments, quality = 0.988, support = 5.78, residual support = 155.6: O T HG LEU 68 - QD2 LEU 68 2.10 +/- 0.01 49.005% * 46.8009% (0.98 10.0 10.00 5.85 157.33) = 61.235% kept O T HB2 LEU 68 - QD2 LEU 68 2.65 +/- 0.44 29.267% * 47.7464% (1.00 10.0 10.00 5.80 157.33) = 37.310% kept HB2 MET 26 - QD2 LEU 68 5.01 +/- 1.32 10.635% * 5.1011% (0.98 1.0 1.00 2.18 39.84) = 1.448% kept HG3 GLU- 19 - QD2 LEU 68 11.93 +/- 2.83 1.127% * 0.0477% (1.00 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 23 - QD2 LEU 68 4.96 +/- 1.41 6.304% * 0.0065% (0.14 1.0 1.00 0.02 0.76) = 0.001% HG3 GLU- 3 - QD2 LEU 68 8.67 +/- 1.49 0.885% * 0.0452% (0.95 1.0 1.00 0.02 0.02) = 0.001% HG2 GLU- 3 - QD2 LEU 68 8.44 +/- 1.25 0.879% * 0.0452% (0.95 1.0 1.00 0.02 0.02) = 0.001% HB ILE 48 - QD2 LEU 68 9.01 +/- 1.47 0.779% * 0.0179% (0.38 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 36 - QD2 LEU 68 11.41 +/- 2.08 0.395% * 0.0290% (0.61 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - QD2 LEU 68 11.46 +/- 1.75 0.358% * 0.0214% (0.45 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 89 - QD2 LEU 68 15.57 +/- 2.27 0.147% * 0.0468% (0.98 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 101 - QD2 LEU 68 21.19 +/- 5.91 0.114% * 0.0468% (0.98 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 98 - QD2 LEU 68 20.19 +/- 4.97 0.106% * 0.0452% (0.95 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 618 (3.88, 0.59, 62.58 ppm): 10 chemical-shift based assignments, quality = 0.981, support = 5.23, residual support = 151.5: T HA LEU 68 - QD2 LEU 68 2.87 +/- 0.69 71.621% * 83.8008% (0.98 10.00 5.31 157.33) = 95.418% kept HB3 SER 67 - QD2 LEU 68 5.15 +/- 0.84 18.303% * 15.7163% (1.00 1.00 3.68 29.12) = 4.573% kept HA LYS+ 33 - QD2 LEU 68 9.42 +/- 1.91 3.632% * 0.0450% (0.53 1.00 0.02 0.02) = 0.003% HB THR 41 - QD2 LEU 68 14.88 +/- 2.57 1.287% * 0.0714% (0.84 1.00 0.02 0.02) = 0.001% HA VAL 39 - QD2 LEU 68 13.77 +/- 1.75 1.147% * 0.0767% (0.90 1.00 0.02 0.02) = 0.001% QB SER 95 - QD2 LEU 68 18.91 +/- 4.71 0.941% * 0.0714% (0.84 1.00 0.02 0.02) = 0.001% HA VAL 38 - QD2 LEU 68 12.53 +/- 1.80 1.408% * 0.0383% (0.45 1.00 0.02 0.02) = 0.001% HB3 SER 45 - QD2 LEU 68 17.30 +/- 2.08 0.543% * 0.0838% (0.98 1.00 0.02 0.02) = 0.001% HA1 GLY 108 - QD2 LEU 68 31.39 +/-11.59 0.253% * 0.0847% (0.99 1.00 0.02 0.02) = 0.000% HD2 PRO 17 - QD2 LEU 68 15.35 +/- 2.19 0.866% * 0.0116% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.14 A, kept. Peak 620 (1.13, 1.13, 39.93 ppm): 1 diagonal assignment: * HB3 LEU 68 - HB3 LEU 68 (0.93) kept Peak 621 (2.19, 2.19, 39.93 ppm): 1 diagonal assignment: * HB2 LEU 68 - HB2 LEU 68 (0.93) kept Peak 622 (2.19, 1.13, 39.93 ppm): 13 chemical-shift based assignments, quality = 0.93, support = 5.99, residual support = 157.1: O T HB2 LEU 68 - HB3 LEU 68 1.75 +/- 0.00 66.979% * 47.2072% (0.93 10.0 10.00 5.98 157.33) = 73.136% kept O T HG LEU 68 - HB3 LEU 68 2.52 +/- 0.28 24.577% * 46.8935% (0.93 10.0 10.00 6.04 157.33) = 26.657% kept HB2 MET 26 - HB3 LEU 68 6.94 +/- 1.18 1.570% * 5.4855% (0.93 1.0 1.00 2.34 39.84) = 0.199% kept HG3 GLU- 19 - HB3 LEU 68 14.56 +/- 3.35 4.257% * 0.0472% (0.93 1.0 1.00 0.02 0.02) = 0.005% T HG2 PRO 23 - HB3 LEU 68 7.77 +/- 1.03 0.921% * 0.0730% (0.14 1.0 10.00 0.02 0.76) = 0.002% HG2 GLU- 3 - HB3 LEU 68 9.90 +/- 1.53 0.531% * 0.0457% (0.90 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 3 - HB3 LEU 68 10.26 +/- 1.87 0.516% * 0.0457% (0.90 1.0 1.00 0.02 0.02) = 0.001% HB ILE 48 - HB3 LEU 68 12.18 +/- 1.67 0.254% * 0.0161% (0.32 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 36 - HB3 LEU 68 15.61 +/- 2.01 0.117% * 0.0268% (0.53 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 89 - HB3 LEU 68 19.51 +/- 2.40 0.057% * 0.0469% (0.93 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 101 - HB3 LEU 68 25.64 +/- 7.35 0.055% * 0.0457% (0.90 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 98 - HB3 LEU 68 24.42 +/- 6.38 0.057% * 0.0437% (0.86 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HB3 LEU 68 15.62 +/- 1.71 0.108% * 0.0230% (0.45 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 623 (0.86, 2.19, 39.93 ppm): 12 chemical-shift based assignments, quality = 0.888, support = 5.02, residual support = 111.3: O QD1 LEU 68 - HB2 LEU 68 2.57 +/- 0.44 53.028% * 50.9116% (0.92 10.0 1.00 5.57 157.33) = 65.943% kept T QD1 LEU 50 - HB2 LEU 68 3.85 +/- 1.15 29.757% * 46.5814% (0.84 1.0 10.00 3.96 22.07) = 33.857% kept HG LEU 71 - HB2 LEU 68 6.49 +/- 0.60 3.477% * 2.2171% (0.23 1.0 1.00 3.42 33.86) = 0.188% kept QD1 LEU 7 - HB2 LEU 68 5.16 +/- 1.03 8.455% * 0.0357% (0.64 1.0 1.00 0.02 0.02) = 0.007% QG2 ILE 79 - HB2 LEU 68 8.23 +/- 1.50 2.532% * 0.0195% (0.35 1.0 1.00 0.02 0.02) = 0.001% QD1 ILE 9 - HB2 LEU 68 11.96 +/- 2.02 0.825% * 0.0416% (0.75 1.0 1.00 0.02 0.02) = 0.001% QG2 ILE 9 - HB2 LEU 68 11.87 +/- 1.59 0.700% * 0.0357% (0.64 1.0 1.00 0.02 0.02) = 0.001% QD2 LEU 37 - HB2 LEU 68 14.12 +/- 1.76 0.410% * 0.0518% (0.93 1.0 1.00 0.02 0.02) = 0.001% QG2 VAL 39 - HB2 LEU 68 15.35 +/- 1.36 0.320% * 0.0336% (0.60 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 84 - HB2 LEU 68 17.69 +/- 1.30 0.182% * 0.0377% (0.68 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 84 - HB2 LEU 68 16.27 +/- 1.02 0.229% * 0.0214% (0.38 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - HB2 LEU 68 43.86 +/-14.66 0.085% * 0.0130% (0.23 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 624 (0.60, 2.19, 39.93 ppm): 3 chemical-shift based assignments, quality = 0.894, support = 5.77, residual support = 156.2: O T QD2 LEU 68 - HB2 LEU 68 2.65 +/- 0.44 71.997% * 97.0808% (0.90 10.0 10.00 5.80 157.33) = 99.027% kept QB ALA 24 - HB2 LEU 68 4.57 +/- 0.86 24.195% * 2.8222% (0.18 1.0 1.00 2.84 40.27) = 0.967% kept QD1 LEU 35 - HB2 LEU 68 8.30 +/- 1.55 3.808% * 0.0971% (0.90 1.0 1.00 0.02 0.02) = 0.005% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 625 (0.86, 1.13, 39.93 ppm): 12 chemical-shift based assignments, quality = 0.887, support = 5.13, residual support = 110.4: O QD1 LEU 68 - HB3 LEU 68 2.75 +/- 0.39 50.830% * 50.6910% (0.92 10.0 1.00 5.72 157.33) = 65.264% kept T QD1 LEU 50 - HB3 LEU 68 3.89 +/- 1.16 29.350% * 46.3796% (0.84 1.0 10.00 4.02 22.07) = 34.479% kept HG LEU 71 - HB3 LEU 68 6.55 +/- 0.83 3.639% * 2.6409% (0.23 1.0 1.00 4.10 33.86) = 0.243% kept QD1 LEU 7 - HB3 LEU 68 5.24 +/- 0.86 10.546% * 0.0355% (0.64 1.0 1.00 0.02 0.02) = 0.009% QG2 ILE 79 - HB3 LEU 68 8.26 +/- 1.63 2.884% * 0.0194% (0.35 1.0 1.00 0.02 0.02) = 0.001% QD1 ILE 9 - HB3 LEU 68 11.99 +/- 1.83 0.691% * 0.0414% (0.75 1.0 1.00 0.02 0.02) = 0.001% QG2 ILE 9 - HB3 LEU 68 12.00 +/- 2.03 0.729% * 0.0355% (0.64 1.0 1.00 0.02 0.02) = 0.001% QD2 LEU 37 - HB3 LEU 68 14.09 +/- 2.06 0.452% * 0.0516% (0.93 1.0 1.00 0.02 0.02) = 0.001% QG2 VAL 39 - HB3 LEU 68 15.40 +/- 1.78 0.346% * 0.0335% (0.60 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 84 - HB3 LEU 68 17.77 +/- 1.59 0.199% * 0.0376% (0.68 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 84 - HB3 LEU 68 16.37 +/- 1.29 0.260% * 0.0213% (0.38 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - HB3 LEU 68 43.86 +/-14.50 0.076% * 0.0129% (0.23 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 626 (0.60, 1.13, 39.93 ppm): 3 chemical-shift based assignments, quality = 0.893, support = 5.82, residual support = 156.0: O T QD2 LEU 68 - HB3 LEU 68 2.69 +/- 0.40 74.567% * 96.2185% (0.90 10.0 10.00 5.84 157.33) = 98.888% kept QB ALA 24 - HB3 LEU 68 4.58 +/- 0.74 21.798% * 3.6853% (0.18 1.0 1.00 3.74 40.27) = 1.107% kept QD1 LEU 35 - HB3 LEU 68 8.33 +/- 1.71 3.635% * 0.0962% (0.90 1.0 1.00 0.02 0.02) = 0.005% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 627 (3.87, 1.13, 39.93 ppm): 11 chemical-shift based assignments, quality = 0.839, support = 5.48, residual support = 155.2: O T HA LEU 68 - HB3 LEU 68 2.60 +/- 0.29 88.906% * 83.6548% (0.84 10.0 10.00 5.51 157.33) = 98.346% kept HB3 SER 67 - HB3 LEU 68 6.54 +/- 0.66 7.905% * 15.8003% (0.90 1.0 1.00 3.51 29.12) = 1.652% kept QB SER 95 - HB3 LEU 68 22.87 +/- 5.88 0.320% * 0.0882% (0.88 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - HB3 LEU 68 38.24 +/-13.89 0.300% * 0.0925% (0.93 1.0 1.00 0.02 0.02) = 0.000% HA VAL 39 - HB3 LEU 68 18.02 +/- 1.80 0.287% * 0.0914% (0.92 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HB3 LEU 68 13.42 +/- 1.43 0.711% * 0.0350% (0.35 1.0 1.00 0.02 0.02) = 0.000% HB THR 41 - HB3 LEU 68 19.71 +/- 2.71 0.237% * 0.0882% (0.88 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 45 - HB3 LEU 68 22.57 +/- 1.84 0.147% * 0.0837% (0.84 1.0 1.00 0.02 0.02) = 0.000% HA VAL 38 - HB3 LEU 68 16.54 +/- 1.40 0.375% * 0.0288% (0.29 1.0 1.00 0.02 0.02) = 0.000% QB SER 103 - HB3 LEU 68 26.98 +/- 8.01 0.505% * 0.0163% (0.16 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 17 - HB3 LEU 68 18.54 +/- 2.65 0.307% * 0.0208% (0.21 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 628 (3.88, 2.19, 39.93 ppm): 9 chemical-shift based assignments, quality = 0.926, support = 5.46, residual support = 155.7: O T HA LEU 68 - HB2 LEU 68 2.58 +/- 0.35 89.626% * 86.5686% (0.93 10.0 10.00 5.49 157.33) = 98.760% kept HB3 SER 67 - HB2 LEU 68 6.56 +/- 0.51 7.508% * 12.9516% (0.93 1.0 1.00 2.97 29.12) = 1.238% kept HA1 GLY 108 - HB2 LEU 68 38.15 +/-14.11 0.491% * 0.0856% (0.92 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 33 - HB2 LEU 68 13.33 +/- 1.23 0.776% * 0.0494% (0.53 1.0 1.00 0.02 0.02) = 0.000% QB SER 95 - HB2 LEU 68 22.91 +/- 5.88 0.429% * 0.0699% (0.75 1.0 1.00 0.02 0.02) = 0.000% HA VAL 39 - HB2 LEU 68 18.00 +/- 1.53 0.320% * 0.0758% (0.81 1.0 1.00 0.02 0.02) = 0.000% HB THR 41 - HB2 LEU 68 19.66 +/- 2.24 0.278% * 0.0699% (0.75 1.0 1.00 0.02 0.02) = 0.000% HA VAL 38 - HB2 LEU 68 16.55 +/- 1.29 0.418% * 0.0425% (0.45 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 45 - HB2 LEU 68 22.50 +/- 1.62 0.154% * 0.0866% (0.93 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 629 (1.34, 1.34, 40.57 ppm): 1 diagonal assignment: * HB3 LEU 28 - HB3 LEU 28 (0.82) kept Peak 630 (2.09, 2.09, 40.57 ppm): 1 diagonal assignment: * HB2 LEU 28 - HB2 LEU 28 (0.82) kept Peak 631 (3.96, 1.34, 40.57 ppm): 4 chemical-shift based assignments, quality = 0.81, support = 5.0, residual support = 139.5: O T HA LEU 28 - HB3 LEU 28 2.74 +/- 0.24 98.087% * 99.8225% (0.81 10.0 10.00 5.00 139.50) = 99.999% kept HA GLU- 36 - HB3 LEU 28 12.80 +/- 1.66 1.398% * 0.0770% (0.62 1.0 1.00 0.02 0.02) = 0.001% QA GLY 87 - HB3 LEU 28 20.60 +/- 2.64 0.272% * 0.0806% (0.65 1.0 1.00 0.02 0.02) = 0.000% QA GLY 86 - HB3 LEU 28 21.64 +/- 1.76 0.243% * 0.0199% (0.16 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 632 (1.35, 2.09, 40.57 ppm): 11 chemical-shift based assignments, quality = 0.756, support = 4.97, residual support = 139.5: O HB3 LEU 28 - HB2 LEU 28 1.75 +/- 0.00 75.092% * 77.5044% (0.80 10.0 5.00 139.50) = 92.153% kept O HG LEU 28 - HB2 LEU 28 2.74 +/- 0.32 22.537% * 21.9844% (0.23 10.0 4.68 139.50) = 7.845% kept HB3 LEU 35 - HB2 LEU 28 9.50 +/- 1.62 0.798% * 0.0543% (0.56 1.0 0.02 0.28) = 0.001% QG2 THR 10 - HB2 LEU 28 12.59 +/- 1.93 0.251% * 0.0727% (0.75 1.0 0.02 0.02) = 0.000% HG3 LYS+ 58 - HB2 LEU 28 9.89 +/- 2.08 0.597% * 0.0270% (0.28 1.0 0.02 0.02) = 0.000% HB3 LEU 7 - HB2 LEU 28 13.75 +/- 2.25 0.197% * 0.0574% (0.59 1.0 0.02 0.02) = 0.000% HB2 LYS+ 20 - HB2 LEU 28 14.86 +/- 2.05 0.146% * 0.0775% (0.80 1.0 0.02 0.02) = 0.000% HG3 ARG+ 47 - HB2 LEU 28 15.47 +/- 1.91 0.124% * 0.0730% (0.75 1.0 0.02 0.02) = 0.000% QG LYS+ 109 - HB2 LEU 28 34.87 +/-12.53 0.116% * 0.0730% (0.75 1.0 0.02 0.02) = 0.000% HG2 LYS+ 20 - HB2 LEU 28 14.99 +/- 1.83 0.134% * 0.0220% (0.23 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HB2 LEU 28 61.86 +/-16.84 0.009% * 0.0543% (0.56 1.0 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 633 (3.96, 2.09, 40.57 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 5.0, residual support = 139.5: O T HA LEU 28 - HB2 LEU 28 2.80 +/- 0.24 98.138% * 99.8805% (0.80 10.0 10.00 5.00 139.50) = 99.999% kept HA GLU- 36 - HB2 LEU 28 12.52 +/- 1.62 1.547% * 0.0577% (0.46 1.0 1.00 0.02 0.02) = 0.001% QA GLY 87 - HB2 LEU 28 20.38 +/- 2.51 0.315% * 0.0618% (0.50 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 634 (0.79, 2.09, 40.57 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 6.12, residual support = 139.5: O T QD2 LEU 28 - HB2 LEU 28 2.70 +/- 0.33 82.499% * 99.8636% (0.80 10.0 10.00 6.12 139.50) = 99.991% kept QD2 LEU 61 - HB2 LEU 28 7.33 +/- 1.93 15.706% * 0.0348% (0.28 1.0 1.00 0.02 17.24) = 0.007% QD2 LEU 7 - HB2 LEU 28 11.05 +/- 1.75 1.795% * 0.1017% (0.82 1.0 1.00 0.02 0.02) = 0.002% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 635 (0.51, 1.34, 40.57 ppm): 1 chemical-shift based assignment, quality = 0.817, support = 5.0, residual support = 139.5: O QD1 LEU 28 - HB3 LEU 28 2.46 +/- 0.34 100.000% *100.0000% (0.82 10.0 5.00 139.50) = 100.000% kept Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 636 (0.79, 1.34, 40.57 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 6.12, residual support = 139.5: O T QD2 LEU 28 - HB3 LEU 28 3.04 +/- 0.22 75.370% * 99.8636% (0.80 10.0 10.00 6.12 139.50) = 99.987% kept QD2 LEU 61 - HB3 LEU 28 7.45 +/- 2.21 22.506% * 0.0348% (0.28 1.0 1.00 0.02 17.24) = 0.010% QD2 LEU 7 - HB3 LEU 28 10.79 +/- 1.35 2.124% * 0.1017% (0.82 1.0 1.00 0.02 0.02) = 0.003% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 637 (0.51, 2.09, 40.57 ppm): 1 chemical-shift based assignment, quality = 0.817, support = 5.0, residual support = 139.5: O QD1 LEU 28 - HB2 LEU 28 2.42 +/- 0.39 100.000% *100.0000% (0.82 10.0 5.00 139.50) = 100.000% kept Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 638 (3.96, 3.96, 58.05 ppm): 1 diagonal assignment: * HA LEU 28 - HA LEU 28 (0.81) kept Peak 639 (2.09, 3.96, 58.05 ppm): 6 chemical-shift based assignments, quality = 0.717, support = 4.91, residual support = 135.5: O T HB2 LEU 28 - HA LEU 28 2.80 +/- 0.24 50.835% * 96.4223% (0.73 10.0 10.00 5.00 139.50) = 96.948% kept HB2 LEU 31 - HA LEU 28 3.18 +/- 1.12 46.393% * 3.3224% (0.26 1.0 1.00 1.94 8.62) = 3.049% kept HB VAL 43 - HA LEU 28 12.03 +/- 1.31 0.788% * 0.0850% (0.64 1.0 1.00 0.02 0.02) = 0.001% HG3 GLN 56 - HA LEU 28 15.18 +/- 2.65 0.485% * 0.1052% (0.80 1.0 1.00 0.02 0.02) = 0.001% HB VAL 38 - HA LEU 28 11.17 +/- 1.29 1.103% * 0.0343% (0.26 1.0 1.00 0.02 0.02) = 0.001% HB2 GLN 56 - HA LEU 28 14.73 +/- 1.74 0.396% * 0.0309% (0.23 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 640 (1.34, 3.96, 58.05 ppm): 10 chemical-shift based assignments, quality = 0.778, support = 5.0, residual support = 139.5: O HB3 LEU 28 - HA LEU 28 2.74 +/- 0.24 83.679% * 99.2861% (0.78 10.0 5.00 139.50) = 99.983% kept HB3 LEU 35 - HA LEU 28 8.13 +/- 1.38 6.792% * 0.1038% (0.81 1.0 0.02 0.28) = 0.008% HG3 LYS+ 58 - HA LEU 28 9.22 +/- 1.69 3.117% * 0.0739% (0.58 1.0 0.02 0.02) = 0.003% QG2 THR 10 - HA LEU 28 11.30 +/- 1.89 1.691% * 0.0970% (0.76 1.0 0.02 0.02) = 0.002% HB2 LYS+ 20 - HA LEU 28 12.53 +/- 1.95 1.121% * 0.0993% (0.78 1.0 0.02 0.02) = 0.001% HG2 LYS+ 20 - HA LEU 28 12.74 +/- 1.76 0.983% * 0.0652% (0.51 1.0 0.02 0.02) = 0.001% HB3 LEU 7 - HA LEU 28 11.60 +/- 2.03 1.564% * 0.0404% (0.32 1.0 0.02 0.02) = 0.001% HG3 ARG+ 47 - HA LEU 28 15.11 +/- 1.41 0.570% * 0.0652% (0.51 1.0 0.02 0.02) = 0.000% QG LYS+ 109 - HA LEU 28 34.60 +/-12.75 0.415% * 0.0652% (0.51 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HA LEU 28 61.77 +/-16.94 0.067% * 0.1038% (0.81 1.0 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 641 (0.79, 3.96, 58.05 ppm): 3 chemical-shift based assignments, quality = 0.826, support = 6.12, residual support = 139.5: T QD2 LEU 28 - HA LEU 28 2.21 +/- 0.37 85.047% * 99.8636% (0.83 10.00 6.12 139.50) = 99.993% kept QD2 LEU 61 - HA LEU 28 7.75 +/- 2.22 13.601% * 0.0348% (0.29 1.00 0.02 17.24) = 0.006% QD2 LEU 7 - HA LEU 28 9.21 +/- 1.51 1.352% * 0.1017% (0.84 1.00 0.02 0.02) = 0.002% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 642 (0.51, 3.96, 58.05 ppm): 1 chemical-shift based assignment, quality = 0.843, support = 5.0, residual support = 139.5: QD1 LEU 28 - HA LEU 28 3.72 +/- 0.17 100.000% *100.0000% (0.84 5.00 139.50) = 100.000% kept Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 643 (0.51, 0.51, 25.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QD1 LEU 28 - QD1 LEU 28 Peak unassigned. Peak 644 (0.80, 0.51, 25.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 645 (1.36, 0.51, 25.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 646 (2.09, 0.51, 25.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 647 (3.96, 0.51, 25.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 648 (0.80, 0.80, 24.07 ppm): 1 diagonal assignment: * QD2 LEU 28 - QD2 LEU 28 (1.00) kept Peak 649 (0.51, 0.80, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 6.12, residual support = 139.5: O QD1 LEU 28 - QD2 LEU 28 2.05 +/- 0.05 100.000% *100.0000% (0.99 10.0 6.12 139.50) = 100.000% kept Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 650 (2.09, 0.80, 24.07 ppm): 7 chemical-shift based assignments, quality = 0.955, support = 6.06, residual support = 137.8: O T HB2 LEU 28 - QD2 LEU 28 2.70 +/- 0.33 48.048% * 98.3679% (0.97 10.0 10.00 6.12 139.50) = 98.686% kept HB2 LEU 31 - QD2 LEU 28 3.39 +/- 1.64 44.417% * 1.4103% (0.20 1.0 1.00 1.40 8.62) = 1.308% kept HG3 GLN 56 - QD2 LEU 28 11.99 +/- 2.80 0.848% * 0.1017% (1.00 1.0 1.00 0.02 0.02) = 0.002% HB VAL 43 - QD2 LEU 28 9.20 +/- 1.29 1.352% * 0.0618% (0.61 1.0 1.00 0.02 0.02) = 0.002% HB VAL 38 - QD2 LEU 28 8.73 +/- 2.04 2.549% * 0.0202% (0.20 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 34 - QD2 LEU 28 7.62 +/- 1.04 2.086% * 0.0202% (0.20 1.0 1.00 0.02 0.25) = 0.001% HB2 GLN 56 - QD2 LEU 28 11.59 +/- 2.17 0.700% * 0.0179% (0.18 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 651 (3.95, 0.80, 24.07 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 6.12, residual support = 139.5: T HA LEU 28 - QD2 LEU 28 2.21 +/- 0.37 95.923% * 99.0092% (0.95 10.00 6.12 139.50) = 99.968% kept HA GLU- 36 - QD2 LEU 28 8.71 +/- 1.66 3.462% * 0.8678% (0.87 1.00 0.19 0.02) = 0.032% QA GLY 87 - QD2 LEU 28 15.52 +/- 2.27 0.341% * 0.0939% (0.90 1.00 0.02 0.02) = 0.000% QA GLY 86 - QD2 LEU 28 16.37 +/- 1.86 0.275% * 0.0291% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 652 (1.34, 0.80, 24.07 ppm): 11 chemical-shift based assignments, quality = 0.727, support = 5.51, residual support = 138.1: O HB3 LEU 28 - QD2 LEU 28 3.04 +/- 0.22 22.376% * 81.7103% (1.00 10.0 6.12 139.50) = 66.301% kept O HG LEU 28 - QD2 LEU 28 2.11 +/- 0.02 62.895% * 14.3418% (0.18 10.0 4.39 139.50) = 32.711% kept HB3 LEU 35 - QD2 LEU 28 5.98 +/- 1.68 7.739% * 3.4721% (0.84 1.0 1.02 0.28) = 0.974% kept QG2 THR 10 - QD2 LEU 28 8.91 +/- 1.94 1.291% * 0.0747% (0.91 1.0 0.02 0.02) = 0.003% HG3 LYS+ 58 - QD2 LEU 28 7.52 +/- 1.96 2.278% * 0.0399% (0.49 1.0 0.02 0.02) = 0.003% HB2 LYS+ 20 - QD2 LEU 28 10.61 +/- 1.81 0.630% * 0.0817% (1.00 1.0 0.02 0.02) = 0.002% HB3 LEU 7 - QD2 LEU 28 9.80 +/- 2.35 1.075% * 0.0464% (0.57 1.0 0.02 0.02) = 0.002% QG LYS+ 109 - QD2 LEU 28 28.65 +/-10.60 0.587% * 0.0656% (0.80 1.0 0.02 0.02) = 0.001% HG3 ARG+ 47 - QD2 LEU 28 11.39 +/- 2.14 0.524% * 0.0656% (0.80 1.0 0.02 0.02) = 0.001% HG2 LYS+ 20 - QD2 LEU 28 10.69 +/- 1.71 0.574% * 0.0337% (0.41 1.0 0.02 0.02) = 0.001% QG LYS+ 120 - QD2 LEU 28 51.36 +/-14.01 0.032% * 0.0684% (0.84 1.0 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 653 (1.37, 1.37, 27.31 ppm): 1 diagonal assignment: HG3 ARG+ 47 - HG3 ARG+ 47 (0.14) kept Reference assignment not found: HG LEU 28 - HG LEU 28 Peak 654 (0.51, 1.37, 27.31 ppm): 1 chemical-shift based assignment, quality = 0.291, support = 0.02, residual support = 0.02: QD1 LEU 28 - HG3 ARG+ 47 11.56 +/- 2.27 100.000% *100.0000% (0.29 0.02 0.02) = 100.000% kept Distance limit 3.74 A violated in 20 structures by 7.82 A, eliminated. Peak unassigned. Peak 655 (3.96, 1.37, 27.31 ppm): 4 chemical-shift based assignments, quality = 0.255, support = 0.02, residual support = 0.02: T HA LEU 28 - HG3 ARG+ 47 15.11 +/- 1.41 7.904% * 85.6956% (0.29 10.00 0.02 0.02) = 59.693% kept QA GLY 87 - HG3 ARG+ 47 8.28 +/- 1.89 43.515% * 6.5637% (0.22 1.00 0.02 0.02) = 25.172% kept HA GLU- 36 - HG3 ARG+ 47 10.92 +/- 1.62 20.847% * 6.2366% (0.21 1.00 0.02 0.02) = 11.458% kept QA GLY 86 - HG3 ARG+ 47 9.75 +/- 1.29 27.734% * 1.5041% (0.05 1.00 0.02 0.02) = 3.676% kept Distance limit 4.36 A violated in 18 structures by 3.04 A, eliminated. Peak unassigned. Peak 656 (1.66, 1.66, 26.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HG LEU 7 - HG LEU 7 Peak unassigned. Peak 657 (0.85, 0.85, 26.01 ppm): 1 diagonal assignment: QD1 LEU 50 - QD1 LEU 50 (0.39) kept Reference assignment not found: QD1 LEU 68 - QD1 LEU 68 Peak 658 (0.87, 0.87, 26.34 ppm): 1 diagonal assignment: QD1 LEU 50 - QD1 LEU 50 (0.70) kept Reference assignment not found: QD1 LEU 7 - QD1 LEU 7 Peak 659 (0.80, 0.87, 26.34 ppm): 3 chemical-shift based assignments, quality = 0.741, support = 3.0, residual support = 21.2: QD2 LEU 7 - QD1 LEU 50 3.45 +/- 1.16 54.363% * 96.8391% (0.74 3.04 21.40) = 98.739% kept QD2 LEU 61 - QD1 LEU 50 7.87 +/- 2.58 20.192% * 2.5121% (0.37 0.16 8.72) = 0.951% kept QD2 LEU 28 - QD1 LEU 50 5.02 +/- 1.26 25.445% * 0.6488% (0.76 0.02 0.02) = 0.310% kept Distance limit 2.40 A violated in 2 structures by 0.74 A, kept. Peak 660 (1.66, 0.87, 26.34 ppm): 12 chemical-shift based assignments, quality = 0.715, support = 3.24, residual support = 18.8: HG LEU 7 - QD1 LEU 50 3.88 +/- 1.41 32.555% * 33.8481% (0.76 3.08 21.40) = 49.477% kept HB2 LEU 7 - QD1 LEU 50 4.63 +/- 1.18 18.259% * 42.6632% (0.72 4.11 21.40) = 34.977% kept QG2 THR 10 - QD1 LEU 50 6.07 +/- 1.26 12.627% * 16.4052% (0.44 2.61 1.27) = 9.301% kept HB3 LYS+ 58 - QD1 LEU 50 4.93 +/- 1.57 22.817% * 6.0521% (0.76 0.55 9.25) = 6.200% kept HG2 LYS+ 34 - QD1 LEU 50 7.83 +/- 2.17 6.720% * 0.0548% (0.19 0.02 0.02) = 0.017% QD LYS+ 99 - QD1 LEU 50 17.92 +/- 5.30 1.113% * 0.2078% (0.72 0.02 0.02) = 0.010% HD3 LYS+ 34 - QD1 LEU 50 8.41 +/- 1.67 3.748% * 0.0435% (0.15 0.02 0.02) = 0.007% HB2 ARG+ 47 - QD1 LEU 50 10.24 +/- 0.96 1.550% * 0.0903% (0.31 0.02 0.02) = 0.006% QD LYS+ 92 - QD1 LEU 50 16.89 +/- 2.65 0.438% * 0.1244% (0.43 0.02 0.02) = 0.002% QB LYS+ 118 - QD1 LEU 50 45.43 +/-13.86 0.099% * 0.2178% (0.75 0.02 0.02) = 0.001% QD LYS+ 119 - QD1 LEU 50 49.33 +/-14.12 0.038% * 0.1595% (0.55 0.02 0.02) = 0.000% QD LYS+ 120 - QD1 LEU 50 51.75 +/-14.40 0.037% * 0.1333% (0.46 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.26 A, kept. Peak 661 (1.37, 0.87, 26.34 ppm): 9 chemical-shift based assignments, quality = 0.689, support = 4.96, residual support = 19.7: T HB3 LEU 7 - QD1 LEU 50 4.30 +/- 1.39 32.536% * 82.8616% (0.70 10.00 5.25 21.40) = 91.624% kept QG2 THR 10 - QD1 LEU 50 6.07 +/- 1.26 14.304% * 11.0919% (0.72 1.00 2.61 1.27) = 5.392% kept T HB2 LYS+ 20 - QD1 LEU 50 6.73 +/- 1.93 15.138% * 5.5252% (0.28 10.00 0.33 0.02) = 2.843% kept HB2 ARG+ 74 - QD1 LEU 50 6.01 +/- 0.95 10.094% * 0.2341% (0.10 1.00 0.39 0.02) = 0.080% HG LEU 28 - QD1 LEU 50 6.09 +/- 1.66 15.763% * 0.0829% (0.70 1.00 0.02 0.02) = 0.044% HB3 LEU 28 - QD1 LEU 50 7.26 +/- 1.44 9.537% * 0.0337% (0.28 1.00 0.02 0.02) = 0.011% HG3 ARG+ 47 - QD1 LEU 50 11.31 +/- 0.68 1.626% * 0.0652% (0.55 1.00 0.02 0.02) = 0.004% QG LYS+ 109 - QD1 LEU 50 28.70 +/-10.43 0.963% * 0.0652% (0.55 1.00 0.02 0.02) = 0.002% QG LYS+ 119 - QD1 LEU 50 49.00 +/-14.06 0.038% * 0.0402% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 3 structures by 0.81 A, kept. Peak 662 (1.65, 0.79, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 663 (1.36, 0.79, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 664 (5.15, 0.79, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 665 (1.26, 1.26, 26.34 ppm): 1 diagonal assignment: HG LEU 31 - HG LEU 31 (0.61) kept Reference assignment not found: HG LEU 50 - HG LEU 50 Peak 666 (0.87, 1.26, 26.34 ppm): 10 chemical-shift based assignments, quality = 0.616, support = 2.68, residual support = 26.1: QD1 LEU 50 - HG LEU 31 3.19 +/- 1.21 37.262% * 87.3534% (0.64 2.92 29.00) = 89.987% kept QD1 LEU 68 - HG LEU 31 3.74 +/- 1.59 34.041% * 10.2071% (0.45 0.49 0.48) = 9.606% kept QD1 LEU 7 - HG LEU 31 4.94 +/- 1.74 21.160% * 0.5980% (0.64 0.02 0.02) = 0.350% kept QD2 LEU 37 - HG LEU 31 10.37 +/- 1.55 1.927% * 0.4662% (0.50 0.02 0.02) = 0.025% QD1 ILE 9 - HG LEU 31 10.04 +/- 2.05 1.492% * 0.2508% (0.27 0.02 0.02) = 0.010% QG2 VAL 38 - HG LEU 31 8.80 +/- 0.99 1.730% * 0.1883% (0.20 0.02 0.02) = 0.009% QG2 ILE 9 - HG LEU 31 10.17 +/- 1.83 1.038% * 0.1883% (0.20 0.02 0.02) = 0.005% QG2 VAL 39 - HG LEU 31 11.64 +/- 0.95 0.783% * 0.1696% (0.18 0.02 0.02) = 0.004% QG1 VAL 84 - HG LEU 31 14.33 +/- 1.22 0.412% * 0.2081% (0.22 0.02 0.02) = 0.002% QG1 VAL 114 - HG LEU 31 42.76 +/-13.91 0.155% * 0.3700% (0.39 0.02 0.02) = 0.002% Distance limit 2.71 A violated in 0 structures by 0.14 A, kept. Peak 667 (1.05, 1.26, 26.34 ppm): 4 chemical-shift based assignments, quality = 0.642, support = 2.92, residual support = 28.8: T HB3 LEU 50 - HG LEU 31 4.23 +/- 1.87 53.443% * 97.8291% (0.64 10.00 2.94 29.00) = 99.141% kept QD2 LEU 71 - HG LEU 31 6.50 +/- 1.36 21.192% * 2.0958% (0.64 1.00 0.43 1.14) = 0.842% kept QB ALA 81 - HG LEU 31 8.46 +/- 1.46 11.585% * 0.0559% (0.37 1.00 0.02 0.02) = 0.012% QG2 THR 10 - HG LEU 31 8.55 +/- 1.31 13.780% * 0.0192% (0.13 1.00 0.02 0.02) = 0.005% Distance limit 3.32 A violated in 3 structures by 0.87 A, kept. Peak 668 (1.84, 1.26, 26.34 ppm): 11 chemical-shift based assignments, quality = 0.635, support = 3.69, residual support = 36.8: T HB2 LEU 50 - HG LEU 31 4.26 +/- 1.75 29.976% * 75.2756% (0.65 10.00 3.77 29.00) = 89.148% kept HG2 LYS+ 32 - HG LEU 31 6.13 +/- 1.08 10.800% * 14.4488% (0.64 1.00 3.92 121.57) = 6.165% kept QB LYS+ 32 - HG LEU 31 5.90 +/- 0.93 10.909% * 6.3483% (0.39 1.00 2.78 121.57) = 2.736% kept HG LEU 35 - HG LEU 31 5.99 +/- 1.52 15.639% * 1.5844% (0.42 1.00 0.65 9.96) = 0.979% kept HB2 LEU 35 - HG LEU 31 6.35 +/- 1.33 13.006% * 1.5678% (0.42 1.00 0.64 9.96) = 0.806% kept HB3 LYS+ 58 - HG LEU 31 7.72 +/- 2.59 7.219% * 0.2850% (0.14 1.00 0.36 0.02) = 0.081% HB2 LYS+ 58 - HG LEU 31 9.09 +/- 2.73 5.651% * 0.3562% (0.16 1.00 0.38 0.02) = 0.080% QG2 THR 10 - HG LEU 31 8.55 +/- 1.31 4.611% * 0.0118% (0.10 1.00 0.02 0.02) = 0.002% HB3 MET 46 - HG LEU 31 12.52 +/- 1.36 1.013% * 0.0337% (0.29 1.00 0.02 0.02) = 0.001% HB VAL 82 - HG LEU 31 15.01 +/- 1.43 0.602% * 0.0457% (0.39 1.00 0.02 0.02) = 0.001% HG3 PRO 17 - HG LEU 31 16.15 +/- 2.30 0.576% * 0.0426% (0.37 1.00 0.02 0.02) = 0.001% Distance limit 3.70 A violated in 0 structures by 0.10 A, kept. Peak 669 (5.22, 1.26, 26.34 ppm): 3 chemical-shift based assignments, quality = 0.626, support = 2.93, residual support = 28.7: T HA LEU 50 - HG LEU 31 5.73 +/- 1.32 50.643% * 97.6283% (0.64 10.00 2.95 29.00) = 98.029% kept HA TYR 22 - HG LEU 31 6.04 +/- 1.01 42.713% * 2.3193% (0.16 1.00 1.87 16.37) = 1.964% kept HA ALA 81 - HG LEU 31 10.97 +/- 1.24 6.644% * 0.0524% (0.34 1.00 0.02 0.02) = 0.007% Distance limit 3.33 A violated in 9 structures by 1.57 A, kept. Peak 670 (0.86, 0.86, 25.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QD1 LEU 50 - QD1 LEU 50 Peak unassigned. Peak 671 (1.26, 0.86, 25.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 672 (1.84, 0.86, 25.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 673 (1.05, 0.86, 25.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 674 (5.23, 0.86, 25.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 675 (4.80, 4.80, 54.49 ppm): 2 diagonal assignments: * HA GLN 49 - HA GLN 49 (0.99) kept HA ASN 12 - HA ASN 12 (0.04) kept Peak 676 (1.60, 4.80, 54.49 ppm): 24 chemical-shift based assignments, quality = 0.932, support = 6.57, residual support = 165.5: O T HB3 GLN 49 - HA GLN 49 2.53 +/- 0.22 51.404% * 51.3526% (0.95 10.0 10.00 6.90 176.98) = 93.394% kept T QG2 THR 10 - HA GLN 49 6.32 +/- 0.82 4.016% * 39.0219% (0.72 1.0 10.00 2.17 2.36) = 5.544% kept T QG2 THR 10 - HA ASN 12 6.93 +/- 0.61 2.940% * 5.2537% (0.14 1.0 10.00 1.36 1.95) = 0.547% kept HB2 LEU 57 - HA GLN 49 6.14 +/- 0.97 5.212% * 1.2103% (0.60 1.0 1.00 0.75 43.23) = 0.223% kept HB3 LYS+ 58 - HA GLN 49 7.53 +/- 1.01 2.619% * 2.0847% (0.86 1.0 1.00 0.90 0.02) = 0.193% kept HG2 ARG+ 47 - HA GLN 49 7.37 +/- 1.18 3.034% * 0.7278% (0.44 1.0 1.00 0.61 1.61) = 0.078% T HB3 GLN 49 - HA ASN 12 10.29 +/- 1.99 2.705% * 0.1016% (0.19 1.0 10.00 0.02 0.02) = 0.010% HG3 LYS+ 34 - HA GLN 49 10.88 +/- 3.57 7.770% * 0.0133% (0.25 1.0 1.00 0.02 0.02) = 0.004% HB3 LEU 37 - HA GLN 49 12.88 +/- 3.25 1.326% * 0.0514% (0.95 1.0 1.00 0.02 0.02) = 0.002% HG2 ARG+ 47 - HA ASN 12 7.46 +/- 2.38 10.513% * 0.0047% (0.09 1.0 1.00 0.02 0.02) = 0.002% QD LYS+ 58 - HA GLN 49 8.35 +/- 1.14 1.888% * 0.0219% (0.41 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 34 - HA GLN 49 11.15 +/- 2.74 2.551% * 0.0082% (0.15 1.0 1.00 0.02 0.02) = 0.001% QD LYS+ 66 - HA GLN 49 13.22 +/- 1.01 0.385% * 0.0522% (0.97 1.0 1.00 0.02 0.02) = 0.001% HB VAL 73 - HA GLN 49 10.39 +/- 1.85 1.051% * 0.0148% (0.27 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 37 - HA ASN 12 13.79 +/- 2.90 0.590% * 0.0102% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 57 - HA ASN 12 13.46 +/- 2.07 0.567% * 0.0064% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA ASN 12 17.83 +/- 1.75 0.190% * 0.0092% (0.17 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 115 - HA GLN 49 46.82 +/-14.36 0.039% * 0.0280% (0.52 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 58 - HA ASN 12 16.66 +/- 1.63 0.232% * 0.0043% (0.08 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 34 - HA ASN 12 15.19 +/- 2.73 0.367% * 0.0026% (0.05 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HA ASN 12 22.54 +/- 1.17 0.082% * 0.0103% (0.19 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 34 - HA ASN 12 14.85 +/- 1.96 0.327% * 0.0016% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HA ASN 12 19.40 +/- 2.64 0.152% * 0.0029% (0.05 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 115 - HA ASN 12 46.10 +/-13.36 0.039% * 0.0055% (0.10 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 677 (2.04, 4.80, 54.49 ppm): 26 chemical-shift based assignments, quality = 0.929, support = 6.79, residual support = 176.1: O T HG3 GLN 49 - HA GLN 49 2.67 +/- 0.47 49.632% * 92.4249% (0.93 10.0 10.00 6.83 176.98) = 99.500% kept HG3 GLU- 60 - HA GLN 49 5.97 +/- 2.03 9.390% * 1.6199% (0.44 1.0 1.00 0.74 6.26) = 0.330% kept T HB ILE 79 - HA ASN 12 10.94 +/- 1.63 1.080% * 4.7036% (0.16 1.0 10.00 0.61 0.02) = 0.110% kept HB ILE 79 - HA GLN 49 7.41 +/- 1.03 3.630% * 0.4010% (0.79 1.0 1.00 0.10 2.89) = 0.032% QB MET 18 - HA GLN 49 10.74 +/- 2.19 6.322% * 0.0902% (0.91 1.0 1.00 0.02 0.02) = 0.012% T HG3 GLN 49 - HA ASN 12 9.72 +/- 1.64 1.540% * 0.1829% (0.18 1.0 10.00 0.02 0.02) = 0.006% HB3 LYS+ 34 - HA GLN 49 9.72 +/- 2.97 5.426% * 0.0218% (0.22 1.0 1.00 0.02 0.02) = 0.003% HG3 MET 46 - HA GLN 49 9.99 +/- 1.74 2.483% * 0.0272% (0.27 1.0 1.00 0.02 0.02) = 0.001% QG MET 96 - HA GLN 49 19.04 +/- 4.75 0.579% * 0.0977% (0.99 1.0 1.00 0.02 0.02) = 0.001% HG3 MET 46 - HA ASN 12 7.15 +/- 2.07 9.878% * 0.0054% (0.05 1.0 1.00 0.02 0.02) = 0.001% HB2 LEU 31 - HA GLN 49 7.81 +/- 0.89 2.700% * 0.0171% (0.17 1.0 1.00 0.02 0.19) = 0.001% QB MET 18 - HA ASN 12 9.06 +/- 1.41 1.701% * 0.0178% (0.18 1.0 1.00 0.02 0.02) = 0.001% QB LYS+ 99 - HA GLN 49 19.27 +/- 4.63 0.252% * 0.0782% (0.79 1.0 1.00 0.02 0.02) = 0.000% HB VAL 97 - HA GLN 49 21.50 +/- 5.13 0.198% * 0.0968% (0.98 1.0 1.00 0.02 0.02) = 0.000% HB2 GLN 56 - HA GLN 49 10.59 +/- 0.86 0.967% * 0.0193% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB VAL 38 - HA GLN 49 11.01 +/- 1.56 0.985% * 0.0171% (0.17 1.0 1.00 0.02 0.02) = 0.000% QG MET 96 - HA ASN 12 17.11 +/- 2.87 0.358% * 0.0193% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HA GLN 49 49.38 +/-15.34 0.055% * 0.0848% (0.85 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 60 - HA ASN 12 13.84 +/- 2.38 0.532% * 0.0087% (0.09 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 99 - HA ASN 12 18.56 +/- 4.13 0.261% * 0.0155% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB VAL 38 - HA ASN 12 13.10 +/- 2.68 0.958% * 0.0034% (0.03 1.0 1.00 0.02 0.28) = 0.000% HB VAL 97 - HA ASN 12 20.31 +/- 3.05 0.141% * 0.0192% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 34 - HA ASN 12 15.28 +/- 1.92 0.367% * 0.0043% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB2 GLN 56 - HA ASN 12 17.71 +/- 2.57 0.255% * 0.0038% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HA ASN 12 16.49 +/- 1.43 0.266% * 0.0034% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HA ASN 12 48.55 +/-14.31 0.043% * 0.0168% (0.17 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 678 (2.22, 4.80, 54.49 ppm): 10 chemical-shift based assignments, quality = 0.966, support = 6.7, residual support = 176.9: O T HG2 GLN 49 - HA GLN 49 3.26 +/- 0.49 60.920% * 99.4544% (0.97 10.0 10.00 6.70 176.98) = 99.964% kept T HG2 GLN 49 - HA ASN 12 9.17 +/- 1.91 6.145% * 0.1968% (0.19 1.0 10.00 0.02 0.02) = 0.020% HG2 MET 46 - HA ASN 12 6.61 +/- 2.12 19.818% * 0.0146% (0.14 1.0 1.00 0.02 0.02) = 0.005% HG2 MET 46 - HA GLN 49 9.22 +/- 1.59 3.426% * 0.0737% (0.72 1.0 1.00 0.02 0.02) = 0.004% QG GLU- 94 - HA GLN 49 17.75 +/- 4.96 1.757% * 0.0910% (0.88 1.0 1.00 0.02 0.02) = 0.003% HG3 GLU- 36 - HA GLN 49 10.35 +/- 1.75 3.027% * 0.0417% (0.41 1.0 1.00 0.02 0.02) = 0.002% HG2 PRO 23 - HA GLN 49 12.49 +/- 2.26 1.466% * 0.0847% (0.82 1.0 1.00 0.02 0.02) = 0.002% HG3 GLU- 36 - HA ASN 12 12.29 +/- 2.05 2.270% * 0.0083% (0.08 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 94 - HA ASN 12 15.60 +/- 2.52 0.878% * 0.0180% (0.17 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 23 - HA ASN 12 20.03 +/- 1.76 0.292% * 0.0168% (0.16 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 679 (4.40, 4.40, 54.49 ppm): 1 diagonal assignment: * HA GLN 56 - HA GLN 56 (0.84) kept Peak 680 (2.31, 4.40, 54.49 ppm): 1 chemical-shift based assignment, quality = 0.828, support = 7.68, residual support = 233.6: O T HG2 GLN 56 - HA GLN 56 3.27 +/- 0.47 100.000% *100.0000% (0.83 10.0 10.00 7.68 233.61) = 100.000% kept Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 681 (1.92, 1.92, 28.93 ppm): 1 diagonal assignment: * HB3 GLN 56 - HB3 GLN 56 (0.92) kept Peak 682 (2.06, 2.06, 28.93 ppm): 1 diagonal assignment: * HB2 GLN 56 - HB2 GLN 56 (0.92) kept Peak 684 (2.07, 1.92, 28.93 ppm): 7 chemical-shift based assignments, quality = 0.775, support = 5.9, residual support = 233.6: O T HB2 GLN 56 - HB3 GLN 56 1.75 +/- 0.00 78.654% * 72.2602% (0.82 10.0 10.00 5.74 233.61) = 90.951% kept O T HG3 GLN 56 - HB3 GLN 56 2.79 +/- 0.20 20.575% * 27.4841% (0.31 10.0 10.00 7.44 233.61) = 9.049% kept HB2 LEU 31 - HB3 GLN 56 14.38 +/- 1.44 0.158% * 0.0744% (0.85 1.0 1.00 0.02 0.02) = 0.000% HB VAL 38 - HB3 GLN 56 18.38 +/- 2.53 0.104% * 0.0744% (0.85 1.0 1.00 0.02 0.02) = 0.000% HB VAL 43 - HB3 GLN 56 20.39 +/- 2.07 0.057% * 0.0744% (0.85 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 49 - HB3 GLN 56 11.50 +/- 0.84 0.295% * 0.0124% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 28 - HB3 GLN 56 14.97 +/- 2.23 0.157% * 0.0201% (0.23 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 685 (1.92, 2.06, 28.93 ppm): 7 chemical-shift based assignments, quality = 0.907, support = 5.74, residual support = 233.6: O T HB3 GLN 56 - HB2 GLN 56 1.75 +/- 0.00 98.206% * 99.6290% (0.91 10.0 10.00 5.74 233.61) = 99.999% kept QB GLU- 94 - HB2 GLN 56 20.12 +/- 6.68 0.731% * 0.0970% (0.88 1.0 1.00 0.02 0.02) = 0.001% HB2 LEU 71 - HB2 GLN 56 10.69 +/- 2.29 0.593% * 0.0343% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 66 - HB2 GLN 56 14.50 +/- 2.82 0.221% * 0.0901% (0.82 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 19 - HB2 GLN 56 19.59 +/- 2.70 0.089% * 0.0650% (0.59 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 33 - HB2 GLN 56 20.02 +/- 1.69 0.071% * 0.0690% (0.63 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 101 - HB2 GLN 56 24.17 +/- 6.40 0.088% * 0.0155% (0.14 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.00 A, kept. Peak 686 (2.30, 2.06, 28.93 ppm): 2 chemical-shift based assignments, quality = 0.884, support = 6.05, residual support = 233.6: O HG2 GLN 56 - HB2 GLN 56 2.45 +/- 0.23 99.752% * 99.9860% (0.88 10.0 6.05 233.61) = 100.000% kept HG2 GLU- 19 - HB2 GLN 56 19.57 +/- 2.69 0.248% * 0.0140% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 687 (2.30, 1.92, 28.93 ppm): 2 chemical-shift based assignments, quality = 0.884, support = 6.94, residual support = 233.6: O T HG2 GLN 56 - HB3 GLN 56 2.83 +/- 0.25 99.534% * 99.9860% (0.88 10.0 10.00 6.94 233.61) = 100.000% kept HG2 GLU- 19 - HB3 GLN 56 18.90 +/- 2.44 0.466% * 0.0140% (0.12 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 688 (4.40, 1.92, 28.93 ppm): 9 chemical-shift based assignments, quality = 0.906, support = 7.12, residual support = 232.8: O T HA GLN 56 - HB3 GLN 56 2.92 +/- 0.19 83.051% * 93.8703% (0.91 10.0 10.00 7.14 233.61) = 99.640% kept HA LYS+ 58 - HB3 GLN 56 6.15 +/- 0.58 10.559% * 1.8488% (0.23 1.0 1.00 1.57 0.94) = 0.250% kept HA1 GLY 59 - HB3 GLN 56 10.23 +/- 0.61 2.121% * 3.9582% (0.90 1.0 1.00 0.85 0.02) = 0.107% kept HA ASP- 70 - HB3 GLN 56 11.91 +/- 3.01 2.247% * 0.0688% (0.66 1.0 1.00 0.02 0.02) = 0.002% HA TYR 107 - HB3 GLN 56 36.61 +/-11.92 0.973% * 0.0425% (0.41 1.0 1.00 0.02 0.02) = 0.001% HA SER 103 - HB3 GLN 56 29.79 +/- 8.49 0.517% * 0.0461% (0.45 1.0 1.00 0.02 0.02) = 0.000% HB THR 42 - HB3 GLN 56 24.01 +/- 1.71 0.158% * 0.0724% (0.70 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 110 - HB3 GLN 56 42.64 +/-13.67 0.297% * 0.0355% (0.34 1.0 1.00 0.02 0.02) = 0.000% HA SER 113 - HB3 GLN 56 50.68 +/-15.03 0.077% * 0.0574% (0.56 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 689 (4.40, 2.06, 28.93 ppm): 9 chemical-shift based assignments, quality = 0.906, support = 6.31, residual support = 233.2: O T HA GLN 56 - HB2 GLN 56 2.50 +/- 0.15 87.896% * 97.8314% (0.91 10.0 10.00 6.32 233.61) = 99.836% kept HA LYS+ 58 - HB2 GLN 56 5.88 +/- 0.71 7.984% * 1.7355% (0.23 1.0 1.00 1.41 0.94) = 0.161% kept HA1 GLY 59 - HB2 GLN 56 10.00 +/- 0.60 1.468% * 0.0968% (0.90 1.0 1.00 0.02 0.02) = 0.002% HA ASP- 70 - HB2 GLN 56 12.33 +/- 3.22 1.693% * 0.0717% (0.66 1.0 1.00 0.02 0.02) = 0.001% HA TYR 107 - HB2 GLN 56 36.58 +/-11.57 0.429% * 0.0443% (0.41 1.0 1.00 0.02 0.02) = 0.000% HA SER 103 - HB2 GLN 56 29.61 +/- 8.00 0.205% * 0.0480% (0.45 1.0 1.00 0.02 0.02) = 0.000% HB THR 42 - HB2 GLN 56 23.68 +/- 2.08 0.117% * 0.0754% (0.70 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 110 - HB2 GLN 56 42.61 +/-13.47 0.164% * 0.0370% (0.34 1.0 1.00 0.02 0.02) = 0.000% HA SER 113 - HB2 GLN 56 50.70 +/-14.83 0.044% * 0.0599% (0.56 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 691 (2.09, 2.09, 34.43 ppm): 1 diagonal assignment: * HG3 GLN 56 - HG3 GLN 56 (0.92) kept Peak 692 (2.31, 2.31, 34.43 ppm): 1 diagonal assignment: * HG2 GLN 56 - HG2 GLN 56 (0.92) kept Peak 693 (2.09, 2.31, 34.43 ppm): 6 chemical-shift based assignments, quality = 0.917, support = 7.5, residual support = 233.6: O T HG3 GLN 56 - HG2 GLN 56 1.75 +/- 0.00 99.211% * 99.7953% (0.92 10.0 10.00 7.50 233.61) = 100.000% kept HB2 LEU 28 - HG2 GLN 56 15.42 +/- 3.02 0.239% * 0.1005% (0.92 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 34 - HG2 GLN 56 18.95 +/- 3.40 0.126% * 0.0280% (0.26 1.0 1.00 0.02 0.02) = 0.000% HB VAL 43 - HG2 GLN 56 20.92 +/- 2.56 0.071% * 0.0490% (0.45 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HG2 GLN 56 15.32 +/- 2.12 0.190% * 0.0136% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB VAL 38 - HG2 GLN 56 19.23 +/- 3.35 0.162% * 0.0136% (0.13 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 694 (1.92, 2.31, 34.43 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 6.94, residual support = 233.6: O T HB3 GLN 56 - HG2 GLN 56 2.83 +/- 0.25 90.159% * 99.6528% (0.92 10.0 10.00 6.94 233.61) = 99.992% kept QB GLU- 94 - HG2 GLN 56 20.45 +/- 7.05 5.569% * 0.0896% (0.83 1.0 1.00 0.02 0.02) = 0.006% HB2 LEU 71 - HG2 GLN 56 11.26 +/- 2.97 2.753% * 0.0448% (0.41 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 66 - HG2 GLN 56 14.89 +/- 3.26 0.912% * 0.0800% (0.74 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 19 - HG2 GLN 56 20.25 +/- 2.80 0.343% * 0.0763% (0.71 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 33 - HG2 GLN 56 20.85 +/- 2.39 0.265% * 0.0565% (0.52 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.01 A, kept. Peak 695 (1.92, 2.09, 34.43 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 7.44, residual support = 233.6: O T HB3 GLN 56 - HG3 GLN 56 2.79 +/- 0.20 86.604% * 99.6528% (0.92 10.0 10.00 7.44 233.61) = 99.988% kept QB GLU- 94 - HG3 GLN 56 20.19 +/- 7.11 8.821% * 0.0896% (0.83 1.0 1.00 0.02 0.02) = 0.009% HB2 LEU 71 - HG3 GLN 56 10.98 +/- 3.05 3.098% * 0.0448% (0.41 1.0 1.00 0.02 0.02) = 0.002% HB2 LYS+ 66 - HG3 GLN 56 14.85 +/- 3.37 0.836% * 0.0800% (0.74 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 19 - HG3 GLN 56 19.49 +/- 2.81 0.362% * 0.0763% (0.71 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 33 - HG3 GLN 56 20.50 +/- 2.40 0.278% * 0.0565% (0.52 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.01 A, kept. Peak 696 (2.31, 2.09, 34.43 ppm): 1 chemical-shift based assignment, quality = 0.907, support = 7.5, residual support = 233.6: O T HG2 GLN 56 - HG3 GLN 56 1.75 +/- 0.00 100.000% *100.0000% (0.91 10.0 10.00 7.50 233.61) = 100.000% kept Distance limit 2.51 A violated in 0 structures by 0.00 A, kept. Peak 697 (4.40, 2.09, 34.43 ppm): 9 chemical-shift based assignments, quality = 0.912, support = 7.77, residual support = 231.6: O T HA GLN 56 - HG3 GLN 56 2.82 +/- 0.59 71.678% * 93.5015% (0.92 10.0 10.00 7.83 233.61) = 99.144% kept HA LYS+ 58 - HG3 GLN 56 6.44 +/- 1.62 21.043% * 2.2344% (0.23 1.0 1.00 1.90 0.94) = 0.696% kept HA1 GLY 59 - HG3 GLN 56 10.63 +/- 1.49 2.681% * 3.9427% (0.91 1.0 1.00 0.85 0.02) = 0.156% kept HA ASP- 70 - HG3 GLN 56 12.60 +/- 3.15 2.229% * 0.0685% (0.67 1.0 1.00 0.02 0.02) = 0.002% HA TYR 107 - HG3 GLN 56 36.71 +/-11.73 0.842% * 0.0423% (0.41 1.0 1.00 0.02 0.02) = 0.001% HA SER 103 - HG3 GLN 56 29.65 +/- 8.80 0.762% * 0.0459% (0.45 1.0 1.00 0.02 0.02) = 0.001% HA ARG+ 110 - HG3 GLN 56 42.73 +/-13.70 0.459% * 0.0354% (0.35 1.0 1.00 0.02 0.02) = 0.000% HB THR 42 - HG3 GLN 56 24.25 +/- 2.18 0.182% * 0.0721% (0.71 1.0 1.00 0.02 0.02) = 0.000% HA SER 113 - HG3 GLN 56 50.81 +/-15.04 0.123% * 0.0572% (0.56 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 698 (4.40, 2.31, 34.43 ppm): 9 chemical-shift based assignments, quality = 0.911, support = 7.62, residual support = 231.3: O T HA GLN 56 - HG2 GLN 56 3.27 +/- 0.47 69.718% * 93.4983% (0.92 10.0 10.00 7.68 233.61) = 99.011% kept HA LYS+ 58 - HG2 GLN 56 6.39 +/- 1.54 23.785% * 2.2378% (0.23 1.0 1.00 1.90 0.94) = 0.808% kept HA1 GLY 59 - HG2 GLN 56 10.76 +/- 1.52 2.959% * 3.9425% (0.91 1.0 1.00 0.85 0.02) = 0.177% kept HA ASP- 70 - HG2 GLN 56 12.65 +/- 3.12 2.144% * 0.0685% (0.67 1.0 1.00 0.02 0.02) = 0.002% HA SER 103 - HG2 GLN 56 30.00 +/- 8.39 0.405% * 0.0459% (0.45 1.0 1.00 0.02 0.02) = 0.000% HB THR 42 - HG2 GLN 56 24.61 +/- 2.23 0.247% * 0.0721% (0.71 1.0 1.00 0.02 0.02) = 0.000% HA TYR 107 - HG2 GLN 56 37.05 +/-11.50 0.400% * 0.0423% (0.41 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 110 - HG2 GLN 56 42.97 +/-13.58 0.262% * 0.0354% (0.35 1.0 1.00 0.02 0.02) = 0.000% HA SER 113 - HG2 GLN 56 50.98 +/-14.98 0.081% * 0.0572% (0.56 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.01 A, kept. Peak 699 (4.83, 4.83, 54.49 ppm): 2 diagonal assignments: * HA ASN 12 - HA ASN 12 (0.99) kept HA GLN 49 - HA GLN 49 (0.04) kept Peak 700 (2.82, 4.83, 54.49 ppm): 2 chemical-shift based assignments, quality = 0.986, support = 4.52, residual support = 153.8: O T HB3 ASN 12 - HA ASN 12 2.85 +/- 0.20 98.630% * 99.8025% (0.99 10.0 10.00 4.52 153.81) = 99.997% kept T HB3 ASN 12 - HA GLN 49 12.71 +/- 2.02 1.370% * 0.1975% (0.20 1.0 10.00 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 701 (3.08, 4.83, 54.49 ppm): 10 chemical-shift based assignments, quality = 0.984, support = 4.5, residual support = 153.5: O T HB2 ASN 12 - HA ASN 12 2.61 +/- 0.22 78.829% * 94.8285% (0.99 10.0 10.00 4.51 153.81) = 99.770% kept T HD2 ARG+ 47 - HA GLN 49 8.57 +/- 1.30 3.628% * 4.3279% (0.18 1.0 10.00 0.50 1.61) = 0.210% kept HD2 ARG+ 47 - HA ASN 12 7.32 +/- 2.27 9.908% * 0.0875% (0.91 1.0 1.00 0.02 0.02) = 0.012% T HB2 ASN 12 - HA GLN 49 12.06 +/- 2.16 1.054% * 0.1877% (0.20 1.0 10.00 0.02 0.02) = 0.003% HB2 PHE 91 - HA ASN 12 10.46 +/- 2.16 2.082% * 0.0897% (0.93 1.0 1.00 0.02 0.02) = 0.002% T HB2 TYR 107 - HA ASN 12 32.21 +/- 9.77 0.538% * 0.3235% (0.34 1.0 10.00 0.02 0.02) = 0.002% HE2 LYS+ 34 - HA ASN 12 15.70 +/- 2.98 0.587% * 0.0613% (0.64 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 34 - HA GLN 49 12.13 +/- 3.16 2.142% * 0.0121% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB2 PHE 91 - HA GLN 49 16.08 +/- 4.31 1.084% * 0.0178% (0.18 1.0 1.00 0.02 0.02) = 0.000% T HB2 TYR 107 - HA GLN 49 32.67 +/-10.06 0.149% * 0.0640% (0.07 1.0 10.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 702 (2.82, 2.82, 38.31 ppm): 1 diagonal assignment: * HB3 ASN 12 - HB3 ASN 12 (0.89) kept Peak 706 (4.34, 4.34, 56.43 ppm): 3 diagonal assignments: * HA ASN 29 - HA ASN 29 (0.76) kept HA ASP- 75 - HA ASP- 75 (0.22) kept HA ASP- 55 - HA ASP- 55 (0.07) kept Peak 707 (2.61, 4.34, 56.43 ppm): 30 chemical-shift based assignments, quality = 0.67, support = 3.85, residual support = 78.8: O T QB ASN 29 - HA ASN 29 2.32 +/- 0.16 30.435% * 68.9353% (0.78 10.0 10.00 3.92 88.61) = 79.764% kept O T HB3 ASP- 75 - HA ASP- 75 2.64 +/- 0.27 20.319% * 20.7760% (0.24 10.0 10.00 3.58 41.15) = 16.049% kept HB3 TYR 5 - HA ASP- 75 2.70 +/- 0.70 25.563% * 2.1673% (0.12 1.0 1.00 4.24 61.80) = 2.106% kept HE2 LYS+ 32 - HA ASN 29 4.64 +/- 2.39 14.887% * 2.5422% (0.22 1.0 1.00 2.65 8.12) = 1.439% kept HB3 ASP- 6 - HA ASP- 75 5.03 +/- 0.92 4.058% * 4.1200% (0.28 1.0 1.00 3.34 15.15) = 0.636% kept QE LYS+ 99 - HA ASP- 75 25.15 +/- 9.13 1.486% * 0.0248% (0.28 1.0 1.00 0.02 0.02) = 0.001% T HB3 ASP- 75 - HA ASN 29 18.92 +/- 1.18 0.054% * 0.5758% (0.65 1.0 10.00 0.02 0.02) = 0.001% T QB ASN 29 - HA ASP- 75 16.43 +/- 0.99 0.085% * 0.2487% (0.28 1.0 10.00 0.02 0.02) = 0.001% T HB3 ASP- 75 - HA ASP- 55 13.60 +/- 1.81 0.186% * 0.0958% (0.11 1.0 10.00 0.02 0.02) = 0.001% T QB ASN 29 - HA ASP- 55 18.50 +/- 1.31 0.065% * 0.1147% (0.13 1.0 10.00 0.02 0.02) = 0.000% HB3 ASP- 70 - HA ASN 29 11.73 +/- 1.06 0.256% * 0.0235% (0.27 1.0 1.00 0.02 0.02) = 0.000% HB3 HIS 80 - HA ASN 29 14.36 +/- 1.43 0.133% * 0.0446% (0.51 1.0 1.00 0.02 0.02) = 0.000% QE LYS+ 99 - HA ASN 29 23.22 +/- 7.44 0.067% * 0.0688% (0.78 1.0 1.00 0.02 0.02) = 0.000% HB3 HIS 80 - HA ASP- 55 9.08 +/- 1.06 0.562% * 0.0074% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 6 - HA ASN 29 18.90 +/- 1.51 0.058% * 0.0683% (0.78 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 5 - HA ASN 29 14.91 +/- 1.16 0.120% * 0.0283% (0.32 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 6 - HA ASP- 55 14.34 +/- 2.43 0.225% * 0.0114% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB3 HIS 80 - HA ASP- 75 14.51 +/- 0.88 0.124% * 0.0161% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 93 - HA ASN 29 23.75 +/- 5.79 0.046% * 0.0390% (0.44 1.0 1.00 0.02 0.02) = 0.000% QE LYS+ 99 - HA ASP- 55 21.62 +/- 7.05 0.113% * 0.0114% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 5 - HA ASP- 55 12.18 +/- 1.76 0.271% * 0.0047% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 70 - HA ASP- 75 14.32 +/- 0.86 0.125% * 0.0085% (0.10 1.0 1.00 0.02 0.02) = 0.000% QB MET 102 - HA ASN 29 25.06 +/- 6.94 0.048% * 0.0213% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 93 - HA ASP- 55 20.40 +/- 6.19 0.143% * 0.0065% (0.07 1.0 1.00 0.02 0.02) = 0.000% QB MET 102 - HA ASP- 55 24.33 +/- 8.21 0.219% * 0.0035% (0.04 1.0 1.00 0.02 0.02) = 0.000% QB MET 102 - HA ASP- 75 27.28 +/- 9.61 0.093% * 0.0077% (0.09 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 32 - HA ASP- 75 17.64 +/- 1.81 0.074% * 0.0069% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 93 - HA ASP- 75 25.77 +/- 5.14 0.031% * 0.0141% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 70 - HA ASP- 55 16.21 +/- 1.70 0.099% * 0.0039% (0.04 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 32 - HA ASP- 55 19.14 +/- 1.42 0.054% * 0.0032% (0.04 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 708 (2.61, 2.61, 37.98 ppm): 1 diagonal assignment: * QB ASN 29 - QB ASN 29 (0.94) kept Peak 709 (4.34, 2.61, 37.98 ppm): 8 chemical-shift based assignments, quality = 0.94, support = 3.91, residual support = 88.1: O T HA ASN 29 - QB ASN 29 2.32 +/- 0.16 76.986% * 88.3372% (0.94 10.0 10.00 3.92 88.61) = 99.258% kept HA ALA 65 - QB ASN 29 6.06 +/- 0.56 4.736% * 10.3902% (0.69 1.0 1.00 3.21 26.38) = 0.718% kept HA LYS+ 66 - QB ASN 29 7.43 +/- 1.43 14.415% * 0.0891% (0.95 1.0 1.00 0.02 0.02) = 0.019% T HA ASP- 75 - QB ASN 29 16.43 +/- 0.99 0.231% * 0.6122% (0.65 1.0 10.00 0.02 0.02) = 0.002% HB2 SER 67 - QB ASN 29 8.20 +/- 1.55 2.815% * 0.0400% (0.43 1.0 1.00 0.02 0.02) = 0.002% T HA ASP- 55 - QB ASN 29 18.50 +/- 1.31 0.162% * 0.3996% (0.43 1.0 10.00 0.02 0.02) = 0.001% HA LYS+ 69 - QB ASN 29 12.77 +/- 0.92 0.510% * 0.0883% (0.94 1.0 1.00 0.02 0.02) = 0.001% HA SER 95 - QB ASN 29 23.66 +/- 6.48 0.145% * 0.0434% (0.46 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 710 (4.69, 4.69, 53.52 ppm): 2 diagonal assignments: * HA ASN 88 - HA ASN 88 (0.79) kept HA ASP- 63 - HA ASP- 63 (0.11) kept Peak 711 (2.77, 2.77, 39.28 ppm): 1 diagonal assignment: * QB ASN 88 - QB ASN 88 (0.99) kept Peak 712 (4.68, 2.77, 39.28 ppm): 7 chemical-shift based assignments, quality = 0.409, support = 4.0, residual support = 43.7: O HA ASN 88 - QB ASN 88 2.22 +/- 0.08 95.062% * 99.2387% (0.41 10.0 4.00 43.74) = 99.995% kept HA MET 18 - QB ASN 88 13.22 +/- 2.73 1.055% * 0.2414% (0.99 1.0 0.02 0.02) = 0.003% HA ARG+ 47 - QB ASN 88 9.63 +/- 2.10 3.029% * 0.0478% (0.20 1.0 0.02 0.02) = 0.002% HA LEU 61 - QB ASN 88 16.78 +/- 3.91 0.442% * 0.0906% (0.37 1.0 0.02 0.02) = 0.000% HA SER 27 - QB ASN 88 22.38 +/- 2.78 0.108% * 0.2165% (0.89 1.0 0.02 0.02) = 0.000% HA ASP- 63 - QB ASN 88 20.60 +/- 3.34 0.180% * 0.0745% (0.31 1.0 0.02 0.02) = 0.000% HA SER 67 - QB ASN 88 21.57 +/- 2.50 0.123% * 0.0906% (0.37 1.0 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 713 (1.61, 1.61, 33.45 ppm): 2 diagonal assignments: * HB3 GLN 49 - HB3 GLN 49 (0.16) kept HB2 ARG+ 47 - HB2 ARG+ 47 (0.03) kept Peak 714 (2.26, 2.26, 33.45 ppm): 1 diagonal assignment: * HB2 GLN 49 - HB2 GLN 49 (0.43) kept Peak 716 (2.26, 1.61, 33.45 ppm): 10 chemical-shift based assignments, quality = 0.259, support = 5.35, residual support = 176.6: O T HB2 GLN 49 - HB3 GLN 49 1.75 +/- 0.00 80.092% * 97.4725% (0.26 10.0 10.00 5.36 176.98) = 99.683% kept HB VAL 84 - HB2 ARG+ 47 5.62 +/- 1.77 11.604% * 2.1146% (0.11 1.0 1.00 0.99 41.08) = 0.313% kept HB2 GLN 49 - HB2 ARG+ 47 6.08 +/- 0.92 2.631% * 0.0430% (0.11 1.0 1.00 0.02 1.61) = 0.001% HB VAL 84 - HB3 GLN 49 11.17 +/- 1.66 0.454% * 0.0968% (0.26 1.0 1.00 0.02 0.02) = 0.001% HG2 MET 46 - HB2 ARG+ 47 5.45 +/- 0.89 3.418% * 0.0107% (0.03 1.0 1.00 0.02 84.68) = 0.000% HB3 TYR 22 - HB3 GLN 49 11.65 +/- 1.40 0.337% * 0.0943% (0.25 1.0 1.00 0.02 0.02) = 0.000% HG2 MET 46 - HB3 GLN 49 9.71 +/- 1.82 0.765% * 0.0244% (0.06 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 19 - HB3 GLN 49 15.86 +/- 2.99 0.220% * 0.0709% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 22 - HB2 ARG+ 47 14.23 +/- 2.31 0.274% * 0.0416% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 19 - HB2 ARG+ 47 15.97 +/- 3.19 0.204% * 0.0313% (0.08 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 717 (2.04, 1.61, 33.45 ppm): 24 chemical-shift based assignments, quality = 0.26, support = 7.25, residual support = 176.0: O T HG3 GLN 49 - HB3 GLN 49 2.73 +/- 0.24 50.602% * 93.2418% (0.26 10.0 10.00 7.28 176.98) = 99.401% kept HG3 GLU- 60 - HB3 GLN 49 6.75 +/- 1.99 5.993% * 2.9829% (0.07 1.0 1.00 2.30 6.26) = 0.377% kept HB ILE 79 - HB3 GLN 49 7.70 +/- 0.91 3.089% * 3.0242% (0.16 1.0 1.00 1.07 2.89) = 0.197% kept HG3 GLN 49 - HB2 ARG+ 47 5.60 +/- 1.38 10.636% * 0.0411% (0.11 1.0 1.00 0.02 1.61) = 0.009% QB MET 18 - HB3 GLN 49 10.75 +/- 2.30 2.891% * 0.0713% (0.20 1.0 1.00 0.02 0.02) = 0.004% HG3 GLU- 60 - HB2 ARG+ 47 9.38 +/- 3.35 6.725% * 0.0114% (0.03 1.0 1.00 0.02 0.02) = 0.002% QG MET 96 - HB2 ARG+ 47 17.34 +/- 4.23 1.861% * 0.0389% (0.11 1.0 1.00 0.02 0.02) = 0.002% QB MET 18 - HB2 ARG+ 47 9.98 +/- 2.30 2.060% * 0.0314% (0.09 1.0 1.00 0.02 0.02) = 0.001% QG MET 96 - HB3 GLN 49 18.70 +/- 4.83 0.604% * 0.0882% (0.25 1.0 1.00 0.02 0.02) = 0.001% HB ILE 79 - HB2 ARG+ 47 9.38 +/- 1.21 1.781% * 0.0249% (0.07 1.0 1.00 0.02 0.02) = 0.001% HB2 GLN 56 - HB3 GLN 49 9.60 +/- 1.05 1.369% * 0.0318% (0.09 1.0 1.00 0.02 0.02) = 0.001% HG3 MET 46 - HB2 ARG+ 47 5.95 +/- 0.66 5.542% * 0.0063% (0.02 1.0 1.00 0.02 84.68) = 0.001% HB2 LEU 31 - HB3 GLN 49 9.79 +/- 1.01 1.189% * 0.0288% (0.08 1.0 1.00 0.02 0.19) = 0.001% QB LYS+ 99 - HB2 ARG+ 47 18.00 +/- 4.91 1.058% * 0.0249% (0.07 1.0 1.00 0.02 0.02) = 0.001% HB VAL 38 - HB3 GLN 49 12.05 +/- 1.87 0.779% * 0.0288% (0.08 1.0 1.00 0.02 0.02) = 0.000% HG3 MET 46 - HB3 GLN 49 10.54 +/- 1.82 1.432% * 0.0144% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB VAL 97 - HB3 GLN 49 21.22 +/- 4.94 0.208% * 0.0836% (0.23 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 99 - HB3 GLN 49 19.09 +/- 4.52 0.271% * 0.0566% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB VAL 97 - HB2 ARG+ 47 20.16 +/- 4.65 0.282% * 0.0369% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB VAL 38 - HB2 ARG+ 47 12.33 +/- 1.67 0.659% * 0.0127% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HB2 ARG+ 47 12.83 +/- 1.17 0.551% * 0.0127% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB2 GLN 56 - HB2 ARG+ 47 15.18 +/- 1.36 0.347% * 0.0140% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HB3 GLN 49 49.36 +/-15.32 0.038% * 0.0640% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HB2 ARG+ 47 48.58 +/-14.55 0.036% * 0.0282% (0.08 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 719 (2.04, 2.26, 33.45 ppm): 12 chemical-shift based assignments, quality = 0.428, support = 5.44, residual support = 176.3: O HG3 GLN 49 - HB2 GLN 49 2.89 +/- 0.16 74.454% * 95.2464% (0.43 10.0 5.45 176.98) = 99.635% kept HB ILE 79 - HB2 GLN 49 6.88 +/- 0.62 5.911% * 4.2599% (0.24 1.0 1.58 2.89) = 0.354% kept QB MET 18 - HB2 GLN 49 9.91 +/- 1.90 4.635% * 0.0693% (0.31 1.0 0.02 0.02) = 0.005% HG3 GLU- 60 - HB2 GLN 49 7.56 +/- 1.53 5.569% * 0.0238% (0.11 1.0 0.02 6.26) = 0.002% QG MET 96 - HB2 GLN 49 18.61 +/- 4.44 0.894% * 0.0881% (0.40 1.0 0.02 0.02) = 0.001% HB2 GLN 56 - HB2 GLN 49 9.78 +/- 0.98 2.135% * 0.0358% (0.16 1.0 0.02 0.02) = 0.001% HB2 LEU 31 - HB2 GLN 49 9.95 +/- 0.81 2.063% * 0.0326% (0.15 1.0 0.02 0.19) = 0.001% HB VAL 38 - HB2 GLN 49 11.70 +/- 1.61 1.374% * 0.0326% (0.15 1.0 0.02 0.02) = 0.001% HG3 MET 46 - HB2 GLN 49 10.02 +/- 1.26 2.123% * 0.0129% (0.06 1.0 0.02 0.02) = 0.000% QB LYS+ 99 - HB2 GLN 49 19.03 +/- 4.28 0.488% * 0.0540% (0.24 1.0 0.02 0.02) = 0.000% HB VAL 97 - HB2 GLN 49 21.14 +/- 4.55 0.299% * 0.0828% (0.37 1.0 0.02 0.02) = 0.000% HB VAL 114 - HB2 GLN 49 49.38 +/-14.98 0.054% * 0.0618% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 720 (1.60, 2.26, 33.45 ppm): 12 chemical-shift based assignments, quality = 0.414, support = 5.34, residual support = 176.2: O T HB3 GLN 49 - HB2 GLN 49 1.75 +/- 0.00 83.824% * 92.7378% (0.41 10.0 10.00 5.36 176.98) = 99.544% kept QG2 THR 10 - HB2 GLN 49 5.04 +/- 1.08 5.401% * 5.0725% (0.32 1.0 1.00 1.44 2.36) = 0.351% kept HB2 LEU 57 - HB2 GLN 49 5.31 +/- 1.00 4.598% * 1.7206% (0.26 1.0 1.00 0.59 43.23) = 0.101% kept HG2 ARG+ 47 - HB2 GLN 49 7.00 +/- 1.38 1.995% * 0.0431% (0.19 1.0 1.00 0.02 1.61) = 0.001% HB3 LYS+ 58 - HB2 GLN 49 8.65 +/- 1.13 0.877% * 0.0836% (0.37 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 37 - HB2 GLN 49 13.82 +/- 3.57 0.649% * 0.0927% (0.41 1.0 1.00 0.02 0.02) = 0.001% QD LYS+ 58 - HB2 GLN 49 8.71 +/- 0.94 0.810% * 0.0395% (0.18 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 34 - HB2 GLN 49 12.30 +/- 3.48 0.888% * 0.0240% (0.11 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HB2 GLN 49 15.17 +/- 1.05 0.137% * 0.0942% (0.42 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HB2 GLN 49 11.52 +/- 2.08 0.395% * 0.0267% (0.12 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 34 - HB2 GLN 49 12.54 +/- 2.41 0.407% * 0.0148% (0.07 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 115 - HB2 GLN 49 46.89 +/-13.95 0.018% * 0.0506% (0.23 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 721 (2.04, 2.04, 34.75 ppm): 1 diagonal assignment: * HG3 GLN 49 - HG3 GLN 49 (1.00) kept Peak 722 (2.22, 2.22, 34.75 ppm): 1 diagonal assignment: * HG2 GLN 49 - HG2 GLN 49 (1.00) kept Peak 723 (4.65, 4.65, 54.81 ppm): 3 diagonal assignments: * HA ARG+ 47 - HA ARG+ 47 (0.75) kept HA ASP- 15 - HA ASP- 15 (0.18) kept HA MET 18 - HA MET 18 (0.03) kept Peak 725 (1.35, 4.65, 54.81 ppm): 33 chemical-shift based assignments, quality = 0.736, support = 7.05, residual support = 206.7: O HG3 ARG+ 47 - HA ARG+ 47 3.26 +/- 0.41 39.692% * 89.4523% (0.74 10.0 7.14 210.05) = 98.338% kept QG2 THR 10 - HA ARG+ 47 7.03 +/- 1.03 5.867% * 6.7872% (0.69 1.0 1.62 0.47) = 1.103% kept QG2 THR 10 - HA MET 18 7.24 +/- 1.39 7.131% * 1.8969% (0.14 1.0 2.29 22.44) = 0.375% kept HB2 LYS+ 20 - HA MET 18 6.96 +/- 0.78 5.357% * 1.0096% (0.13 1.0 1.26 11.71) = 0.150% kept HG3 ARG+ 47 - HA ASP- 15 13.03 +/- 3.60 6.546% * 0.0342% (0.28 1.0 0.02 0.02) = 0.006% HB3 LEU 35 - HA ARG+ 47 8.66 +/- 2.45 4.490% * 0.0475% (0.39 1.0 0.02 0.02) = 0.006% QG2 THR 10 - HA ASP- 15 8.79 +/- 1.75 5.659% * 0.0319% (0.26 1.0 0.02 0.02) = 0.005% HB2 LYS+ 20 - HA ARG+ 47 12.30 +/- 2.64 2.173% * 0.0809% (0.67 1.0 0.02 0.02) = 0.005% HB3 LEU 28 - HA ARG+ 47 14.00 +/- 2.25 0.714% * 0.0809% (0.67 1.0 0.02 0.02) = 0.002% HB3 LEU 7 - HA ARG+ 47 13.49 +/- 1.68 0.681% * 0.0783% (0.65 1.0 0.02 0.02) = 0.001% HG2 LYS+ 20 - HA ARG+ 47 11.32 +/- 2.66 3.043% * 0.0158% (0.13 1.0 0.02 0.02) = 0.001% HB3 LEU 28 - HA MET 18 19.84 +/- 4.14 2.801% * 0.0160% (0.13 1.0 0.02 0.02) = 0.001% QG LYS+ 109 - HA ARG+ 47 32.30 +/-10.85 0.452% * 0.0895% (0.74 1.0 0.02 0.02) = 0.001% HG LEU 28 - HA ARG+ 47 12.86 +/- 2.24 0.989% * 0.0371% (0.31 1.0 0.02 0.02) = 0.001% HB3 LEU 7 - HA MET 18 8.98 +/- 1.16 2.343% * 0.0155% (0.13 1.0 0.02 0.02) = 0.001% HB2 LYS+ 20 - HA ASP- 15 14.23 +/- 1.16 0.566% * 0.0309% (0.26 1.0 0.02 0.02) = 0.000% HB3 LEU 7 - HA ASP- 15 14.81 +/- 1.89 0.554% * 0.0299% (0.25 1.0 0.02 0.02) = 0.000% HG2 LYS+ 20 - HA MET 18 7.48 +/- 1.09 4.676% * 0.0031% (0.03 1.0 0.02 11.71) = 0.000% HG3 LYS+ 58 - HA ARG+ 47 14.58 +/- 0.66 0.503% * 0.0201% (0.17 1.0 0.02 0.02) = 0.000% HB3 LEU 35 - HA MET 18 13.68 +/- 4.03 1.053% * 0.0094% (0.08 1.0 0.02 0.02) = 0.000% HG3 ARG+ 47 - HA MET 18 15.31 +/- 2.74 0.507% * 0.0177% (0.15 1.0 0.02 0.02) = 0.000% HG LEU 28 - HA MET 18 18.53 +/- 3.78 1.166% * 0.0073% (0.06 1.0 0.02 0.02) = 0.000% HB3 LEU 35 - HA ASP- 15 16.92 +/- 3.56 0.466% * 0.0181% (0.15 1.0 0.02 0.02) = 0.000% QG LYS+ 109 - HA MET 18 34.38 +/-11.81 0.371% * 0.0177% (0.15 1.0 0.02 0.02) = 0.000% QG LYS+ 109 - HA ASP- 15 33.19 +/- 9.75 0.158% * 0.0342% (0.28 1.0 0.02 0.02) = 0.000% HB3 LEU 28 - HA ASP- 15 23.39 +/- 3.81 0.154% * 0.0309% (0.26 1.0 0.02 0.02) = 0.000% HG2 LYS+ 20 - HA ASP- 15 14.14 +/- 1.59 0.649% * 0.0060% (0.05 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HA MET 18 60.56 +/-17.82 0.275% * 0.0094% (0.08 1.0 0.02 0.02) = 0.000% HG LEU 28 - HA ASP- 15 21.77 +/- 3.52 0.175% * 0.0142% (0.12 1.0 0.02 0.02) = 0.000% HG3 LYS+ 58 - HA ASP- 15 18.92 +/- 2.61 0.278% * 0.0077% (0.06 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HA ARG+ 47 59.36 +/-15.31 0.037% * 0.0475% (0.39 1.0 0.02 0.02) = 0.000% HG3 LYS+ 58 - HA MET 18 16.43 +/- 2.25 0.412% * 0.0040% (0.03 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HA ASP- 15 58.37 +/-15.58 0.065% * 0.0181% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 726 (1.50, 4.65, 54.81 ppm): 24 chemical-shift based assignments, quality = 0.743, support = 7.11, residual support = 208.4: O T HB3 ARG+ 47 - HA ARG+ 47 2.75 +/- 0.21 58.242% * 90.1164% (0.74 10.0 10.00 7.16 210.05) = 99.178% kept QG2 THR 10 - HA ARG+ 47 7.03 +/- 1.03 4.305% * 7.0187% (0.71 1.0 1.00 1.62 0.47) = 0.571% kept QG2 THR 10 - HA MET 18 7.24 +/- 1.39 5.872% * 1.9616% (0.14 1.0 1.00 2.29 22.44) = 0.218% kept T HB3 ARG+ 47 - HA ASP- 15 12.35 +/- 2.74 2.382% * 0.3443% (0.28 1.0 10.00 0.02 0.02) = 0.015% HG12 ILE 9 - HA ARG+ 47 11.45 +/- 3.11 2.588% * 0.0834% (0.69 1.0 1.00 0.02 0.02) = 0.004% QG2 THR 10 - HA ASP- 15 8.79 +/- 1.75 4.271% * 0.0330% (0.27 1.0 1.00 0.02 0.02) = 0.003% QD LYS+ 32 - HA ARG+ 47 9.20 +/- 2.45 3.057% * 0.0440% (0.36 1.0 1.00 0.02 0.02) = 0.003% HG12 ILE 9 - HA MET 18 7.12 +/- 2.38 7.486% * 0.0165% (0.14 1.0 1.00 0.02 31.92) = 0.002% QG LYS+ 33 - HA ARG+ 47 10.55 +/- 1.19 1.242% * 0.0895% (0.74 1.0 1.00 0.02 0.02) = 0.002% HG12 ILE 9 - HA ASP- 15 10.87 +/- 2.74 3.161% * 0.0319% (0.26 1.0 1.00 0.02 0.02) = 0.002% HB2 LYS+ 21 - HA ARG+ 47 17.28 +/- 2.75 0.321% * 0.0511% (0.42 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA ARG+ 47 13.96 +/- 0.98 0.505% * 0.0285% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB3 ARG+ 47 - HA MET 18 13.60 +/- 2.70 0.734% * 0.0178% (0.15 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 21 - HA MET 18 9.57 +/- 1.48 1.829% * 0.0050% (0.04 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 21 - HA ARG+ 47 15.92 +/- 2.27 0.346% * 0.0251% (0.21 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 32 - HA MET 18 16.16 +/- 2.75 0.948% * 0.0087% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 21 - HA MET 18 11.81 +/- 0.46 0.775% * 0.0101% (0.08 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 33 - HA MET 18 15.55 +/- 2.02 0.419% * 0.0177% (0.15 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 33 - HA ASP- 15 19.39 +/- 2.30 0.211% * 0.0342% (0.28 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 32 - HA ASP- 15 19.05 +/- 3.11 0.346% * 0.0168% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 21 - HA ASP- 15 20.17 +/- 1.07 0.156% * 0.0195% (0.16 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 21 - HA ASP- 15 17.29 +/- 1.38 0.260% * 0.0096% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA ASP- 15 19.72 +/- 2.96 0.208% * 0.0109% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA MET 18 17.51 +/- 2.50 0.334% * 0.0056% (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 727 (1.60, 4.65, 54.81 ppm): 39 chemical-shift based assignments, quality = 0.3, support = 6.61, residual support = 195.2: O T HG2 ARG+ 47 - HA ARG+ 47 3.15 +/- 0.64 39.119% * 66.6964% (0.28 10.0 10.00 6.98 210.05) = 92.822% kept HB3 GLN 49 - HA ARG+ 47 7.00 +/- 0.86 5.990% * 17.2908% (0.69 1.0 1.00 2.11 1.61) = 3.685% kept QG2 THR 10 - HA ARG+ 47 7.03 +/- 1.03 6.625% * 10.5012% (0.54 1.0 1.00 1.62 0.47) = 2.475% kept QG2 THR 10 - HA MET 18 7.24 +/- 1.39 8.256% * 2.9349% (0.11 1.0 1.00 2.29 22.44) = 0.862% kept T HG2 ARG+ 47 - HA ASP- 15 13.36 +/- 3.49 5.985% * 0.2548% (0.11 1.0 10.00 0.02 0.02) = 0.054% HB3 LEU 37 - HA ARG+ 47 11.13 +/- 3.21 8.510% * 0.1761% (0.74 1.0 1.00 0.02 0.02) = 0.053% T QD LYS+ 58 - HA ARG+ 47 14.07 +/- 1.06 0.495% * 0.6062% (0.25 1.0 10.00 0.02 0.02) = 0.011% QG2 THR 10 - HA ASP- 15 8.79 +/- 1.75 5.666% * 0.0494% (0.21 1.0 1.00 0.02 0.02) = 0.010% HB2 LEU 57 - HA ARG+ 47 10.98 +/- 0.82 1.050% * 0.0935% (0.39 1.0 1.00 0.02 0.02) = 0.003% HG3 LYS+ 34 - HA ARG+ 47 12.22 +/- 3.24 2.668% * 0.0352% (0.15 1.0 1.00 0.02 0.02) = 0.003% HB3 LYS+ 58 - HA ARG+ 47 13.96 +/- 0.98 0.540% * 0.1561% (0.66 1.0 1.00 0.02 0.02) = 0.003% T QD LYS+ 58 - HA ASP- 15 17.43 +/- 2.57 0.319% * 0.2316% (0.10 1.0 10.00 0.02 0.02) = 0.003% HG2 LYS+ 34 - HA ARG+ 47 12.59 +/- 3.08 2.279% * 0.0274% (0.12 1.0 1.00 0.02 0.02) = 0.002% HD3 LYS+ 34 - HA ARG+ 47 11.96 +/- 2.23 1.659% * 0.0352% (0.15 1.0 1.00 0.02 0.02) = 0.002% HB3 GLN 49 - HA ASP- 15 13.81 +/- 2.74 0.783% * 0.0627% (0.26 1.0 1.00 0.02 0.02) = 0.002% HB3 GLN 49 - HA MET 18 13.88 +/- 2.94 1.368% * 0.0325% (0.14 1.0 1.00 0.02 0.02) = 0.002% QD LYS+ 66 - HA ARG+ 47 17.75 +/- 1.00 0.245% * 0.1681% (0.71 1.0 1.00 0.02 0.02) = 0.001% HB VAL 73 - HA ARG+ 47 16.17 +/- 2.40 0.400% * 0.0606% (0.25 1.0 1.00 0.02 0.02) = 0.001% HB2 LEU 57 - HA ASP- 15 15.46 +/- 3.18 0.562% * 0.0357% (0.15 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 37 - HA ASP- 15 19.39 +/- 2.71 0.276% * 0.0673% (0.28 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 58 - HA ASP- 15 19.72 +/- 2.96 0.222% * 0.0596% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA MET 18 17.51 +/- 2.50 0.394% * 0.0309% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 37 - HA MET 18 16.14 +/- 2.55 0.347% * 0.0349% (0.15 1.0 1.00 0.02 0.02) = 0.000% HG2 ARG+ 47 - HA MET 18 15.30 +/- 2.87 0.766% * 0.0132% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HA MET 18 15.74 +/- 3.45 0.748% * 0.0120% (0.05 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HA MET 18 21.34 +/- 2.61 0.259% * 0.0333% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 57 - HA MET 18 16.50 +/- 2.47 0.402% * 0.0185% (0.08 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HA ASP- 15 25.21 +/- 2.48 0.099% * 0.0642% (0.27 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 34 - HA MET 18 13.35 +/- 2.18 0.761% * 0.0070% (0.03 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 58 - HA MET 18 15.60 +/- 2.05 0.441% * 0.0120% (0.05 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 34 - HA MET 18 13.37 +/- 1.62 0.758% * 0.0070% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HA ASP- 15 20.71 +/- 3.27 0.210% * 0.0232% (0.10 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 34 - HA MET 18 13.45 +/- 1.93 0.823% * 0.0054% (0.02 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 34 - HA ASP- 15 19.08 +/- 2.38 0.289% * 0.0134% (0.06 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 34 - HA ASP- 15 18.96 +/- 2.15 0.255% * 0.0134% (0.06 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 34 - HA ASP- 15 19.38 +/- 2.65 0.282% * 0.0105% (0.04 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 115 - HA ARG+ 47 45.96 +/-13.80 0.034% * 0.0797% (0.33 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 115 - HA ASP- 15 45.87 +/-13.71 0.039% * 0.0304% (0.13 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 115 - HA MET 18 47.65 +/-15.76 0.075% * 0.0158% (0.07 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.02 A, kept. Peak 728 (2.99, 4.65, 54.81 ppm): 15 chemical-shift based assignments, quality = 0.669, support = 7.38, residual support = 210.0: T HD3 ARG+ 47 - HA ARG+ 47 2.41 +/- 0.62 82.564% * 99.0632% (0.67 10.00 7.39 210.05) = 99.980% kept T HD3 ARG+ 47 - HA ASP- 15 13.98 +/- 3.09 2.864% * 0.3785% (0.26 10.00 0.02 0.02) = 0.013% HE3 LYS+ 32 - HA ARG+ 47 10.57 +/- 2.16 1.648% * 0.1020% (0.69 1.00 0.02 0.02) = 0.002% HB3 PHE 91 - HA MET 18 15.32 +/- 5.29 5.598% * 0.0133% (0.09 1.00 0.02 2.95) = 0.001% HB3 PHE 91 - HA ARG+ 47 13.45 +/- 2.86 0.950% * 0.0670% (0.45 1.00 0.02 0.02) = 0.001% HB2 ASP- 52 - HA ARG+ 47 16.26 +/- 0.77 0.464% * 0.1095% (0.74 1.00 0.02 0.02) = 0.001% HB3 PHE 91 - HA ASP- 15 12.03 +/- 3.83 1.542% * 0.0256% (0.17 1.00 0.02 0.02) = 0.000% HB2 TYR 100 - HA ARG+ 47 20.51 +/- 5.52 0.476% * 0.0625% (0.42 1.00 0.02 0.02) = 0.000% HE3 LYS+ 32 - HA MET 18 17.59 +/- 3.04 1.044% * 0.0202% (0.14 1.00 0.02 0.02) = 0.000% HE3 LYS+ 32 - HA ASP- 15 21.04 +/- 3.60 0.468% * 0.0390% (0.26 1.00 0.02 0.02) = 0.000% HD3 ARG+ 47 - HA MET 18 15.72 +/- 2.35 0.810% * 0.0196% (0.13 1.00 0.02 0.02) = 0.000% HB2 ASP- 52 - HA MET 18 16.27 +/- 2.52 0.722% * 0.0217% (0.15 1.00 0.02 0.02) = 0.000% HB2 ASP- 52 - HA ASP- 15 19.22 +/- 2.79 0.329% * 0.0418% (0.28 1.00 0.02 0.02) = 0.000% HB2 TYR 100 - HA ASP- 15 23.37 +/- 5.47 0.277% * 0.0239% (0.16 1.00 0.02 0.02) = 0.000% HB2 TYR 100 - HA MET 18 24.95 +/- 7.32 0.243% * 0.0124% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 729 (3.07, 4.65, 54.81 ppm): 15 chemical-shift based assignments, quality = 0.731, support = 6.01, residual support = 210.0: T HD2 ARG+ 47 - HA ARG+ 47 3.21 +/- 0.90 61.767% * 99.0538% (0.73 10.00 6.01 210.05) = 99.957% kept HB2 ASN 12 - HA ARG+ 47 8.20 +/- 1.92 9.951% * 0.0844% (0.62 1.00 0.02 0.02) = 0.014% T HD2 ARG+ 47 - HA ASP- 15 13.97 +/- 3.37 1.856% * 0.3785% (0.28 10.00 0.02 0.02) = 0.011% HE2 LYS+ 34 - HA ARG+ 47 12.90 +/- 3.12 4.409% * 0.0956% (0.71 1.00 0.02 0.02) = 0.007% HB2 PHE 91 - HA ARG+ 47 13.92 +/- 2.75 1.387% * 0.0975% (0.72 1.00 0.02 0.02) = 0.002% HB2 ASN 12 - HA ASP- 15 9.31 +/- 1.04 4.023% * 0.0323% (0.24 1.00 0.02 0.02) = 0.002% HB2 PHE 91 - HA MET 18 16.13 +/- 5.40 6.680% * 0.0193% (0.14 1.00 0.02 2.95) = 0.002% HB2 PHE 91 - HA ASP- 15 12.63 +/- 4.24 3.439% * 0.0373% (0.28 1.00 0.02 0.02) = 0.002% HB2 TYR 107 - HA ARG+ 47 31.33 +/-10.15 0.734% * 0.0694% (0.51 1.00 0.02 0.02) = 0.001% HB2 ASN 12 - HA MET 18 12.35 +/- 1.98 1.985% * 0.0167% (0.12 1.00 0.02 0.02) = 0.001% HE2 LYS+ 34 - HA MET 18 13.45 +/- 2.53 1.742% * 0.0189% (0.14 1.00 0.02 0.02) = 0.001% HD2 ARG+ 47 - HA MET 18 15.98 +/- 2.82 1.141% * 0.0196% (0.14 1.00 0.02 0.02) = 0.000% HE2 LYS+ 34 - HA ASP- 15 19.56 +/- 3.03 0.494% * 0.0365% (0.27 1.00 0.02 0.02) = 0.000% HB2 TYR 107 - HA ASP- 15 33.24 +/- 8.40 0.197% * 0.0265% (0.20 1.00 0.02 0.02) = 0.000% HB2 TYR 107 - HA MET 18 34.56 +/-10.93 0.194% * 0.0137% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.01 A, kept. Peak 731 (3.07, 3.07, 43.81 ppm): 1 diagonal assignment: * HD2 ARG+ 47 - HD2 ARG+ 47 (0.85) kept Peak 732 (3.00, 3.00, 43.81 ppm): 1 diagonal assignment: * HD3 ARG+ 47 - HD3 ARG+ 47 (0.85) kept Peak 733 (1.35, 1.35, 27.31 ppm): 1 diagonal assignment: * HG3 ARG+ 47 - HG3 ARG+ 47 (0.60) kept Peak 734 (1.58, 1.58, 27.31 ppm): 1 diagonal assignment: * HG2 ARG+ 47 - HG2 ARG+ 47 (0.60) kept Peak 735 (1.50, 1.50, 33.13 ppm): 1 diagonal assignment: * HB3 ARG+ 47 - HB3 ARG+ 47 (0.93) kept Peak 736 (1.64, 1.64, 33.13 ppm): 1 diagonal assignment: * HB2 ARG+ 47 - HB2 ARG+ 47 (0.93) kept Peak 737 (3.34, 3.34, 51.57 ppm): 1 diagonal assignment: * HA ARG+ 74 - HA ARG+ 74 (0.75) kept Peak 738 (2.91, 3.34, 51.57 ppm): 8 chemical-shift based assignments, quality = 0.728, support = 6.08, residual support = 204.4: T HD3 ARG+ 74 - HA ARG+ 74 3.03 +/- 0.62 89.456% * 99.4771% (0.73 10.00 6.08 204.41) = 99.992% kept HB2 ASP- 70 - HA ARG+ 74 10.64 +/- 1.34 3.058% * 0.0788% (0.58 1.00 0.02 0.02) = 0.003% HB2 ASP- 54 - HA ARG+ 74 12.38 +/- 1.41 1.822% * 0.0995% (0.73 1.00 0.02 0.02) = 0.002% HB2 ASP- 30 - HA ARG+ 74 13.05 +/- 1.17 1.538% * 0.0788% (0.58 1.00 0.02 0.02) = 0.001% HB2 ASP- 63 - HA ARG+ 74 15.71 +/- 1.92 1.040% * 0.0788% (0.58 1.00 0.02 0.02) = 0.001% HE3 LYS+ 33 - HA ARG+ 74 17.98 +/- 2.00 0.573% * 0.0975% (0.71 1.00 0.02 0.02) = 0.001% HB3 TYR 100 - HA ARG+ 74 28.43 +/- 9.97 2.121% * 0.0229% (0.17 1.00 0.02 0.02) = 0.001% HB3 PHE 16 - HA ARG+ 74 20.80 +/- 2.19 0.392% * 0.0667% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 739 (1.39, 3.34, 51.57 ppm): 7 chemical-shift based assignments, quality = 0.74, support = 6.34, residual support = 204.4: O T HB2 ARG+ 74 - HA ARG+ 74 2.95 +/- 0.12 91.853% * 99.6735% (0.74 10.0 10.00 6.34 204.41) = 99.996% kept QG2 THR 10 - HA ARG+ 74 11.94 +/- 1.33 1.613% * 0.0998% (0.74 1.0 1.00 0.02 0.02) = 0.002% HG LEU 28 - HA ARG+ 74 12.02 +/- 1.36 1.570% * 0.0382% (0.28 1.0 1.00 0.02 0.02) = 0.001% QB ALA 65 - HA ARG+ 74 13.74 +/- 1.28 1.021% * 0.0576% (0.43 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 66 - HA ARG+ 74 11.22 +/- 1.49 2.204% * 0.0226% (0.17 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 66 - HA ARG+ 74 12.08 +/- 1.53 1.647% * 0.0201% (0.15 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 119 - HA ARG+ 74 60.83 +/-18.70 0.091% * 0.0882% (0.65 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 740 (1.15, 3.34, 51.57 ppm): 10 chemical-shift based assignments, quality = 0.653, support = 6.01, residual support = 203.4: O T HG2 ARG+ 74 - HA ARG+ 74 3.07 +/- 0.58 54.672% * 98.6882% (0.65 10.0 10.00 6.04 204.41) = 99.521% kept HB3 LEU 68 - HA ARG+ 74 5.09 +/- 1.53 26.021% * 0.9765% (0.23 1.0 1.00 0.56 0.02) = 0.469% kept QG2 THR 2 - HA ARG+ 74 5.72 +/- 1.72 14.810% * 0.0225% (0.15 1.0 1.00 0.02 0.02) = 0.006% QG2 THR 10 - HA ARG+ 74 11.94 +/- 1.33 1.231% * 0.0463% (0.31 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 57 - HA ARG+ 74 14.07 +/- 1.03 0.746% * 0.0736% (0.49 1.0 1.00 0.02 0.02) = 0.001% HG3 ARG+ 78 - HA ARG+ 74 11.57 +/- 1.61 1.517% * 0.0351% (0.23 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 111 - HA ARG+ 74 38.28 +/-13.84 0.183% * 0.0950% (0.63 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 14 - HA ARG+ 74 17.33 +/- 2.07 0.374% * 0.0253% (0.17 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 42 - HA ARG+ 74 19.32 +/- 1.75 0.278% * 0.0176% (0.12 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 118 - HA ARG+ 74 57.68 +/-18.41 0.168% * 0.0199% (0.13 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 741 (0.94, 3.34, 51.57 ppm): 4 chemical-shift based assignments, quality = 0.74, support = 6.09, residual support = 204.4: O T HG3 ARG+ 74 - HA ARG+ 74 3.02 +/- 0.58 97.034% * 98.9609% (0.74 10.0 10.00 6.09 204.41) = 99.986% kept T HG LEU 57 - HA ARG+ 74 13.76 +/- 1.21 1.328% * 0.9743% (0.73 1.0 10.00 0.02 0.02) = 0.013% QD1 LEU 37 - HA ARG+ 74 16.49 +/- 1.55 0.782% * 0.0491% (0.37 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 43 - HA ARG+ 74 15.82 +/- 1.54 0.856% * 0.0156% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 742 (0.37, 3.34, 51.57 ppm): 1 chemical-shift based assignment, quality = 0.74, support = 6.04, residual support = 204.4: O T HB3 ARG+ 74 - HA ARG+ 74 2.76 +/- 0.16 100.000% *100.0000% (0.74 10.0 10.00 6.04 204.41) = 100.000% kept Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 743 (2.91, 2.91, 42.84 ppm): 1 diagonal assignment: * HD3 ARG+ 74 - HD3 ARG+ 74 (0.43) kept Peak 744 (3.32, 3.32, 42.84 ppm): 1 diagonal assignment: * HD2 ARG+ 74 - HD2 ARG+ 74 (0.43) kept Peak 745 (2.91, 3.32, 42.84 ppm): 10 chemical-shift based assignments, quality = 0.43, support = 5.42, residual support = 204.4: O T HD3 ARG+ 74 - HD2 ARG+ 74 1.75 +/- 0.00 97.795% * 99.4431% (0.43 10.0 10.00 5.42 204.41) = 99.999% kept HB2 ASP- 70 - HD2 ARG+ 74 11.14 +/- 2.35 0.739% * 0.0892% (0.39 1.0 1.00 0.02 0.02) = 0.001% HB2 ASP- 54 - HD2 ARG+ 74 12.11 +/- 1.47 0.349% * 0.0863% (0.37 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 30 - HD2 ARG+ 74 14.87 +/- 1.19 0.172% * 0.0892% (0.39 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 63 - HD2 ARG+ 74 16.87 +/- 2.21 0.138% * 0.0892% (0.39 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 58 - HD2 ARG+ 74 10.76 +/- 1.61 0.538% * 0.0135% (0.06 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 33 - HD2 ARG+ 74 19.93 +/- 2.11 0.076% * 0.0831% (0.36 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 16 - HD2 ARG+ 74 21.73 +/- 2.37 0.061% * 0.0796% (0.34 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 33 - HD2 ARG+ 74 20.25 +/- 1.71 0.068% * 0.0135% (0.06 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 33 - HD2 ARG+ 74 21.11 +/- 2.12 0.065% * 0.0135% (0.06 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.63 A violated in 0 structures by 0.00 A, kept. Peak 746 (3.32, 2.91, 42.84 ppm): 4 chemical-shift based assignments, quality = 0.402, support = 5.51, residual support = 204.3: O T HD2 ARG+ 74 - HD3 ARG+ 74 1.75 +/- 0.00 75.747% * 64.9414% (0.43 10.0 10.00 5.42 204.41) = 86.959% kept T HA ARG+ 74 - HD3 ARG+ 74 3.03 +/- 0.62 21.483% * 34.2431% (0.23 1.0 10.00 6.08 204.41) = 13.004% kept QB TYR 77 - HD3 ARG+ 74 6.40 +/- 1.22 2.676% * 0.7734% (0.43 1.0 1.00 0.24 52.22) = 0.037% HB2 HIS 80 - HD3 ARG+ 74 16.70 +/- 1.33 0.095% * 0.0421% (0.28 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 749 (0.37, 3.32, 42.84 ppm): 1 chemical-shift based assignment, quality = 0.421, support = 5.46, residual support = 204.4: O T HB3 ARG+ 74 - HD2 ARG+ 74 2.91 +/- 0.73 100.000% *100.0000% (0.42 10.0 10.00 5.46 204.41) = 100.000% kept Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 750 (0.94, 3.32, 42.84 ppm): 4 chemical-shift based assignments, quality = 0.421, support = 5.53, residual support = 204.4: O T HG3 ARG+ 74 - HD2 ARG+ 74 2.91 +/- 0.16 98.243% * 98.9609% (0.42 10.0 10.00 5.53 204.41) = 99.992% kept T HG LEU 57 - HD2 ARG+ 74 14.92 +/- 1.43 0.809% * 0.9743% (0.41 1.0 10.00 0.02 0.02) = 0.008% QD1 LEU 37 - HD2 ARG+ 74 18.08 +/- 1.45 0.461% * 0.0491% (0.21 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 43 - HD2 ARG+ 74 17.41 +/- 1.33 0.487% * 0.0156% (0.07 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 751 (1.16, 3.32, 42.84 ppm): 7 chemical-shift based assignments, quality = 0.43, support = 5.47, residual support = 204.4: O T HG2 ARG+ 74 - HD2 ARG+ 74 2.67 +/- 0.25 97.635% * 99.4667% (0.43 10.0 10.00 5.47 204.41) = 99.998% kept T HG13 ILE 48 - HD2 ARG+ 74 18.70 +/- 2.13 0.333% * 0.2214% (0.10 1.0 10.00 0.02 0.02) = 0.001% HB3 LEU 57 - HD2 ARG+ 74 15.04 +/- 1.21 0.630% * 0.0918% (0.40 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 10 - HD2 ARG+ 74 13.29 +/- 1.10 0.884% * 0.0426% (0.18 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 111 - HD2 ARG+ 74 38.88 +/-13.81 0.166% * 0.0992% (0.43 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 42 - HD2 ARG+ 74 21.02 +/- 1.46 0.230% * 0.0373% (0.16 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 118 - HD2 ARG+ 74 58.00 +/-18.77 0.124% * 0.0409% (0.18 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 752 (0.37, 2.91, 42.84 ppm): 1 chemical-shift based assignment, quality = 0.421, support = 6.0, residual support = 204.4: O T HB3 ARG+ 74 - HD3 ARG+ 74 3.27 +/- 0.51 100.000% *100.0000% (0.42 10.0 10.00 6.00 204.41) = 100.000% kept Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 753 (0.94, 2.91, 42.84 ppm): 4 chemical-shift based assignments, quality = 0.421, support = 6.0, residual support = 204.4: O T HG3 ARG+ 74 - HD3 ARG+ 74 2.59 +/- 0.27 98.712% * 98.9609% (0.42 10.0 10.00 6.00 204.41) = 99.994% kept T HG LEU 57 - HD3 ARG+ 74 15.19 +/- 1.46 0.611% * 0.9743% (0.41 1.0 10.00 0.02 0.02) = 0.006% QD1 LEU 37 - HD3 ARG+ 74 18.39 +/- 1.47 0.313% * 0.0491% (0.21 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 43 - HD3 ARG+ 74 17.67 +/- 1.51 0.364% * 0.0156% (0.07 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 754 (0.37, 0.37, 33.78 ppm): 1 diagonal assignment: * HB3 ARG+ 74 - HB3 ARG+ 74 (0.99) kept Peak 755 (1.40, 1.40, 33.78 ppm): 1 diagonal assignment: * HB2 ARG+ 74 - HB2 ARG+ 74 (0.99) kept Peak 756 (3.32, 0.37, 33.78 ppm): 4 chemical-shift based assignments, quality = 0.823, support = 5.54, residual support = 198.9: O T HD2 ARG+ 74 - HB3 ARG+ 74 2.91 +/- 0.73 41.005% * 63.0406% (0.99 10.0 10.00 5.46 204.41) = 65.953% kept O T HA ARG+ 74 - HB3 ARG+ 74 2.76 +/- 0.16 42.087% * 28.3260% (0.44 10.0 10.00 6.04 204.41) = 30.416% kept QB TYR 77 - HB3 ARG+ 74 4.33 +/- 0.99 16.570% * 8.5876% (0.97 1.0 1.00 2.77 52.22) = 3.631% kept HB2 HIS 80 - HB3 ARG+ 74 14.13 +/- 1.26 0.338% * 0.0459% (0.72 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 757 (2.91, 0.37, 33.78 ppm): 8 chemical-shift based assignments, quality = 0.957, support = 6.0, residual support = 204.4: O T HD3 ARG+ 74 - HB3 ARG+ 74 3.27 +/- 0.51 84.417% * 99.4771% (0.96 10.0 10.00 6.00 204.41) = 99.988% kept HB2 ASP- 54 - HB3 ARG+ 74 10.40 +/- 1.33 3.575% * 0.0995% (0.96 1.0 1.00 0.02 0.02) = 0.004% HB2 ASP- 70 - HB3 ARG+ 74 10.90 +/- 1.71 3.297% * 0.0788% (0.76 1.0 1.00 0.02 0.02) = 0.003% HB3 TYR 100 - HB3 ARG+ 74 27.83 +/- 9.91 5.208% * 0.0229% (0.22 1.0 1.00 0.02 0.02) = 0.001% HB2 ASP- 30 - HB3 ARG+ 74 14.33 +/- 1.37 1.240% * 0.0788% (0.76 1.0 1.00 0.02 0.02) = 0.001% HB2 ASP- 63 - HB3 ARG+ 74 15.59 +/- 2.22 1.079% * 0.0788% (0.76 1.0 1.00 0.02 0.02) = 0.001% HE3 LYS+ 33 - HB3 ARG+ 74 18.83 +/- 2.17 0.580% * 0.0975% (0.94 1.0 1.00 0.02 0.02) = 0.001% HB3 PHE 16 - HB3 ARG+ 74 20.04 +/- 2.38 0.605% * 0.0667% (0.64 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 758 (3.32, 1.40, 33.78 ppm): 4 chemical-shift based assignments, quality = 0.789, support = 5.71, residual support = 192.8: O T HD2 ARG+ 74 - HB2 ARG+ 74 3.47 +/- 0.41 28.397% * 63.3314% (0.99 10.0 10.00 5.72 204.41) = 55.931% kept O T HA ARG+ 74 - HB2 ARG+ 74 2.95 +/- 0.12 41.182% * 28.4567% (0.44 10.0 10.00 6.34 204.41) = 36.445% kept QB TYR 77 - HB2 ARG+ 74 3.75 +/- 1.10 30.020% * 8.1658% (0.97 1.0 1.00 2.63 52.22) = 7.624% kept HB2 HIS 80 - HB2 ARG+ 74 13.69 +/- 1.33 0.401% * 0.0461% (0.72 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 759 (0.95, 0.95, 26.66 ppm): 2 diagonal assignments: * HG3 ARG+ 74 - HG3 ARG+ 74 (0.97) kept HG LEU 57 - HG LEU 57 (0.97) kept Peak 760 (1.16, 1.16, 26.66 ppm): 2 diagonal assignments: * HG2 ARG+ 74 - HG2 ARG+ 74 (0.97) kept HG13 ILE 48 - HG13 ILE 48 (0.04) kept Peak 761 (2.91, 0.95, 26.66 ppm): 16 chemical-shift based assignments, quality = 0.962, support = 6.0, residual support = 204.4: O T HD3 ARG+ 74 - HG3 ARG+ 74 2.59 +/- 0.27 86.134% * 97.9899% (0.96 10.0 10.00 6.00 204.41) = 99.981% kept T HD3 ARG+ 74 - HG LEU 57 15.19 +/- 1.46 0.533% * 0.9777% (0.96 1.0 10.00 0.02 0.02) = 0.006% HB2 ASP- 63 - HG LEU 57 9.73 +/- 2.68 3.134% * 0.0824% (0.81 1.0 1.00 0.02 0.02) = 0.003% HB2 ASP- 54 - HG3 ARG+ 74 10.79 +/- 2.20 2.239% * 0.0913% (0.90 1.0 1.00 0.02 0.02) = 0.002% HB2 ASP- 70 - HG3 ARG+ 74 11.46 +/- 2.08 1.698% * 0.0826% (0.81 1.0 1.00 0.02 0.02) = 0.002% HB2 ASP- 54 - HG LEU 57 11.82 +/- 0.66 1.023% * 0.0911% (0.89 1.0 1.00 0.02 0.02) = 0.001% HB2 ASP- 70 - HG LEU 57 13.00 +/- 2.58 1.079% * 0.0824% (0.81 1.0 1.00 0.02 0.02) = 0.001% HB2 ASP- 30 - HG LEU 57 14.45 +/- 1.71 0.578% * 0.0824% (0.81 1.0 1.00 0.02 0.02) = 0.001% HE3 LYS+ 33 - HG LEU 57 15.20 +/- 1.83 0.489% * 0.0885% (0.87 1.0 1.00 0.02 0.02) = 0.001% HB3 PHE 16 - HG LEU 57 18.27 +/- 3.75 0.572% * 0.0716% (0.70 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 30 - HG3 ARG+ 74 15.39 +/- 1.32 0.471% * 0.0826% (0.81 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 63 - HG3 ARG+ 74 16.86 +/- 2.21 0.415% * 0.0826% (0.81 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 33 - HG3 ARG+ 74 20.18 +/- 1.95 0.244% * 0.0887% (0.87 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 100 - HG3 ARG+ 74 28.78 +/-10.29 0.919% * 0.0173% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 16 - HG3 ARG+ 74 21.16 +/- 2.33 0.204% * 0.0718% (0.70 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 100 - HG LEU 57 22.30 +/- 5.39 0.270% * 0.0173% (0.17 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 762 (3.32, 0.95, 26.66 ppm): 8 chemical-shift based assignments, quality = 0.817, support = 5.68, residual support = 203.1: O T HD2 ARG+ 74 - HG3 ARG+ 74 2.91 +/- 0.16 39.284% * 63.1532% (0.97 10.0 10.00 5.53 204.41) = 66.103% kept O T HA ARG+ 74 - HG3 ARG+ 74 3.02 +/- 0.58 37.208% * 33.3002% (0.51 10.0 10.00 6.09 204.41) = 33.014% kept QB TYR 77 - HG3 ARG+ 74 5.59 +/- 1.40 13.275% * 2.4393% (0.97 1.0 1.00 0.77 52.22) = 0.863% kept HB2 HIS 80 - HG LEU 57 6.57 +/- 1.49 7.735% * 0.0409% (0.63 1.0 1.00 0.02 0.37) = 0.008% T HD2 ARG+ 74 - HG LEU 57 14.92 +/- 1.43 0.298% * 0.6301% (0.97 1.0 10.00 0.02 0.02) = 0.005% T HA ARG+ 74 - HG LEU 57 13.76 +/- 1.21 0.388% * 0.3323% (0.51 1.0 10.00 0.02 0.02) = 0.003% QB TYR 77 - HG LEU 57 9.04 +/- 1.18 1.535% * 0.0630% (0.97 1.0 1.00 0.02 0.02) = 0.003% HB2 HIS 80 - HG3 ARG+ 74 15.64 +/- 1.50 0.277% * 0.0409% (0.63 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 763 (2.91, 1.16, 26.66 ppm): 16 chemical-shift based assignments, quality = 0.962, support = 6.0, residual support = 204.4: O HD3 ARG+ 74 - HG2 ARG+ 74 2.78 +/- 0.27 80.061% * 99.3684% (0.96 10.0 6.00 204.41) = 99.992% kept HB2 ASP- 54 - HG2 ARG+ 74 10.92 +/- 1.79 1.710% * 0.0925% (0.90 1.0 0.02 0.02) = 0.002% HB2 ASP- 70 - HG2 ARG+ 74 11.69 +/- 1.96 1.594% * 0.0837% (0.81 1.0 0.02 0.02) = 0.002% HE3 LYS+ 33 - HG13 ILE 48 8.91 +/- 2.68 6.117% * 0.0155% (0.15 1.0 0.02 0.65) = 0.001% HB2 ASP- 30 - HG2 ARG+ 74 15.40 +/- 1.35 0.540% * 0.0837% (0.81 1.0 0.02 0.02) = 0.001% HB2 ASP- 63 - HG2 ARG+ 74 17.04 +/- 2.02 0.436% * 0.0837% (0.81 1.0 0.02 0.02) = 0.000% HB3 PHE 16 - HG13 ILE 48 17.99 +/- 3.55 2.623% * 0.0126% (0.12 1.0 0.02 0.02) = 0.000% HB2 ASP- 63 - HG13 ILE 48 11.31 +/- 2.77 2.252% * 0.0144% (0.14 1.0 0.02 0.02) = 0.000% HB2 ASP- 30 - HG13 ILE 48 11.60 +/- 1.64 2.004% * 0.0144% (0.14 1.0 0.02 0.02) = 0.000% HE3 LYS+ 33 - HG2 ARG+ 74 20.12 +/- 1.96 0.238% * 0.0899% (0.87 1.0 0.02 0.02) = 0.000% HB3 PHE 16 - HG2 ARG+ 74 20.96 +/- 2.28 0.218% * 0.0728% (0.70 1.0 0.02 0.02) = 0.000% HB3 TYR 100 - HG2 ARG+ 74 28.79 +/-10.41 0.479% * 0.0176% (0.17 1.0 0.02 0.02) = 0.000% HD3 ARG+ 74 - HG13 ILE 48 18.93 +/- 2.35 0.384% * 0.0171% (0.17 1.0 0.02 0.02) = 0.000% HB2 ASP- 70 - HG13 ILE 48 16.65 +/- 1.43 0.426% * 0.0144% (0.14 1.0 0.02 0.02) = 0.000% HB2 ASP- 54 - HG13 ILE 48 19.71 +/- 1.63 0.272% * 0.0160% (0.15 1.0 0.02 0.02) = 0.000% HB3 TYR 100 - HG13 ILE 48 21.89 +/- 5.59 0.647% * 0.0030% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 764 (3.32, 1.16, 26.66 ppm): 8 chemical-shift based assignments, quality = 0.826, support = 5.6, residual support = 201.6: O T HD2 ARG+ 74 - HG2 ARG+ 74 2.67 +/- 0.25 44.114% * 53.7450% (0.90 10.0 10.00 5.47 204.41) = 61.255% kept O T HA ARG+ 74 - HG2 ARG+ 74 3.07 +/- 0.58 33.810% * 42.2773% (0.70 10.0 10.00 6.04 204.41) = 36.931% kept QB TYR 77 - HG2 ARG+ 74 5.42 +/- 1.62 18.284% * 3.8373% (0.94 1.0 1.00 1.37 52.22) = 1.813% kept T HD2 ARG+ 74 - HG13 ILE 48 18.70 +/- 2.13 0.156% * 0.0927% (0.15 1.0 10.00 0.02 0.02) = 0.000% HB2 HIS 80 - HG13 ILE 48 8.61 +/- 1.47 2.350% * 0.0045% (0.08 1.0 1.00 0.02 0.02) = 0.000% QB TYR 77 - HG13 ILE 48 12.03 +/- 1.89 0.833% * 0.0097% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB2 HIS 80 - HG2 ARG+ 74 15.68 +/- 1.64 0.225% * 0.0261% (0.44 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 74 - HG13 ILE 48 16.89 +/- 2.31 0.227% * 0.0073% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 765 (5.70, 5.70, 53.84 ppm): 1 diagonal assignment: * HA ARG+ 78 - HA ARG+ 78 (0.97) kept Peak 766 (3.11, 5.70, 53.84 ppm): 2 chemical-shift based assignments, quality = 0.962, support = 2.22, residual support = 3.61: HA VAL 73 - HA ARG+ 78 7.75 +/- 2.33 67.504% * 99.7979% (0.96 2.22 3.61) = 99.903% kept HB2 PHE 16 - HA ARG+ 78 11.51 +/- 2.68 32.496% * 0.2021% (0.22 0.02 0.02) = 0.097% Distance limit 5.50 A violated in 10 structures by 2.32 A, kept. Peak 767 (2.75, 5.70, 53.84 ppm): 4 chemical-shift based assignments, quality = 0.718, support = 0.02, residual support = 0.202: HB2 TYR 5 - HA ARG+ 78 9.16 +/- 1.60 40.411% * 42.4961% (0.84 0.02 0.29) = 67.186% kept HG2 GLU- 36 - HA ARG+ 78 14.89 +/- 2.15 10.163% * 39.2288% (0.78 0.02 0.02) = 15.597% kept HB2 ASP- 6 - HA ARG+ 78 9.64 +/- 1.27 35.075% * 8.5798% (0.17 0.02 0.02) = 11.774% kept QB ASN 88 - HA ARG+ 78 14.97 +/- 2.57 14.351% * 9.6952% (0.19 0.02 0.02) = 5.443% kept Distance limit 4.74 A violated in 18 structures by 3.36 A, eliminated. Peak unassigned. Peak 768 (1.13, 5.70, 53.84 ppm): 8 chemical-shift based assignments, quality = 0.941, support = 4.6, residual support = 64.2: O T HG3 ARG+ 78 - HA ARG+ 78 2.87 +/- 0.43 58.263% * 93.2876% (0.95 10.0 10.00 4.62 65.18) = 98.237% kept QG2 THR 10 - HA ARG+ 78 5.11 +/- 1.30 15.847% * 5.9018% (0.33 1.0 1.00 3.63 7.68) = 1.690% kept HG3 LYS+ 20 - HA ARG+ 78 9.01 +/- 1.49 5.499% * 0.4107% (0.36 1.0 1.00 0.23 0.02) = 0.041% HB3 LEU 68 - HA ARG+ 78 10.26 +/- 1.76 9.434% * 0.0933% (0.95 1.0 1.00 0.02 0.02) = 0.016% HB3 LYS+ 20 - HA ARG+ 78 8.36 +/- 1.30 4.327% * 0.0900% (0.92 1.0 1.00 0.02 0.02) = 0.007% QG2 THR 14 - HA ARG+ 78 9.98 +/- 2.18 2.819% * 0.0952% (0.97 1.0 1.00 0.02 0.02) = 0.005% QG2 THR 2 - HA ARG+ 78 12.57 +/- 1.99 1.546% * 0.0950% (0.97 1.0 1.00 0.02 0.02) = 0.003% QG2 THR 11 - HA ARG+ 78 9.15 +/- 1.53 2.264% * 0.0265% (0.27 1.0 1.00 0.02 0.02) = 0.001% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 769 (1.44, 5.70, 53.84 ppm): 8 chemical-shift based assignments, quality = 0.86, support = 4.19, residual support = 48.7: O T HG2 ARG+ 78 - HA ARG+ 78 3.28 +/- 0.59 47.063% * 39.4583% (0.87 10.0 10.00 4.74 65.18) = 68.497% kept T HG13 ILE 9 - HA ARG+ 78 7.62 +/- 2.50 13.342% * 42.4606% (0.94 1.0 10.00 2.18 1.33) = 20.897% kept QG2 THR 10 - HA ARG+ 78 5.11 +/- 1.30 19.997% * 7.9804% (0.97 1.0 1.00 3.63 7.68) = 5.886% kept T HG12 ILE 79 - HA ARG+ 78 5.48 +/- 0.52 12.939% * 9.7954% (0.22 1.0 10.00 5.91 71.38) = 4.675% kept HG2 LYS+ 58 - HA ARG+ 78 8.98 +/- 1.22 4.797% * 0.2422% (0.51 1.0 1.00 0.21 0.02) = 0.043% QB ALA 13 - HA ARG+ 78 12.47 +/- 1.82 1.112% * 0.0285% (0.63 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 66 - HA ARG+ 78 16.90 +/- 1.67 0.404% * 0.0165% (0.36 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 66 - HA ARG+ 78 17.74 +/- 1.61 0.347% * 0.0181% (0.40 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 770 (1.72, 5.70, 53.84 ppm): 12 chemical-shift based assignments, quality = 0.38, support = 3.57, residual support = 7.55: QG2 THR 10 - HA ARG+ 78 5.11 +/- 1.30 57.203% * 85.7414% (0.38 3.63 7.68) = 98.261% kept HB3 LYS+ 58 - HA ARG+ 78 10.59 +/- 1.20 10.681% * 6.1630% (0.78 0.13 0.02) = 1.319% kept HB VAL 4 - HA ARG+ 78 13.57 +/- 1.73 6.726% * 0.7915% (0.63 0.02 0.02) = 0.107% kept HG LEU 37 - HA ARG+ 78 16.16 +/- 1.56 2.708% * 1.1575% (0.92 0.02 0.02) = 0.063% HD2 LYS+ 33 - HA ARG+ 78 16.79 +/- 2.39 2.308% * 1.1994% (0.95 0.02 0.02) = 0.055% HB3 LEU 71 - HA ARG+ 78 12.39 +/- 1.57 8.297% * 0.3051% (0.24 0.02 0.02) = 0.051% QB LYS+ 92 - HA ARG+ 78 17.77 +/- 3.42 2.340% * 0.8885% (0.71 0.02 0.02) = 0.042% QD LYS+ 109 - HA ARG+ 78 34.77 +/-12.38 2.294% * 0.7421% (0.59 0.02 0.02) = 0.034% HB2 LEU 37 - HA ARG+ 78 15.65 +/- 1.22 2.810% * 0.5486% (0.44 0.02 0.02) = 0.031% HD2 LYS+ 34 - HA ARG+ 78 13.51 +/- 1.69 4.208% * 0.3402% (0.27 0.02 0.02) = 0.029% QB LYS+ 119 - HA ARG+ 78 57.27 +/-16.82 0.222% * 1.0614% (0.84 0.02 0.02) = 0.005% QB LYS+ 120 - HA ARG+ 78 60.05 +/-17.25 0.201% * 1.0614% (0.84 0.02 0.02) = 0.004% Distance limit 3.82 A violated in 10 structures by 1.29 A, kept. Peak 771 (1.77, 5.70, 53.84 ppm): 12 chemical-shift based assignments, quality = 0.661, support = 4.74, residual support = 64.3: O T QB ARG+ 78 - HA ARG+ 78 2.38 +/- 0.11 78.158% * 91.2606% (0.67 10.0 10.00 4.76 65.18) = 98.500% kept QG2 THR 10 - HA ARG+ 78 5.11 +/- 1.30 15.783% * 6.8161% (0.27 1.0 1.00 3.63 7.68) = 1.486% kept HB3 LYS+ 58 - HA ARG+ 78 10.59 +/- 1.20 1.032% * 0.4621% (0.54 1.0 1.00 0.13 0.02) = 0.007% T HB3 LYS+ 66 - HA ARG+ 78 17.79 +/- 1.71 0.217% * 0.8595% (0.63 1.0 10.00 0.02 0.02) = 0.003% HD2 LYS+ 20 - HA ARG+ 78 10.43 +/- 1.66 1.336% * 0.0913% (0.67 1.0 1.00 0.02 0.02) = 0.002% QD1 LEU 71 - HA ARG+ 78 11.58 +/- 1.45 0.880% * 0.1015% (0.74 1.0 1.00 0.02 0.02) = 0.001% HB2 LEU 61 - HA ARG+ 78 14.46 +/- 2.33 0.596% * 0.1152% (0.84 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 71 - HA ARG+ 78 12.39 +/- 1.57 0.771% * 0.0596% (0.44 1.0 1.00 0.02 0.02) = 0.001% HD2 LYS+ 34 - HA ARG+ 78 13.51 +/- 1.69 0.503% * 0.0546% (0.40 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 3 - HA ARG+ 78 16.04 +/- 1.36 0.303% * 0.0499% (0.36 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 109 - HA ARG+ 78 34.64 +/-11.76 0.124% * 0.0965% (0.71 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 37 - HA ARG+ 78 15.65 +/- 1.22 0.297% * 0.0331% (0.24 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 772 (1.75, 1.75, 35.07 ppm): 2 diagonal assignments: * QB ARG+ 78 - QB ARG+ 78 (0.99) kept HB3 LYS+ 66 - HB3 LYS+ 66 (0.04) kept Peak 773 (2.75, 1.75, 35.07 ppm): 8 chemical-shift based assignments, quality = 0.699, support = 0.02, residual support = 0.0827: T HG2 GLU- 36 - QB ARG+ 78 13.94 +/- 2.22 9.279% * 72.4923% (0.76 10.00 0.02 0.02) = 62.495% kept HB2 TYR 5 - QB ARG+ 78 9.46 +/- 1.49 29.371% * 8.5071% (0.89 1.00 0.02 0.29) = 23.215% kept T HG2 GLU- 36 - HB3 LYS+ 66 17.36 +/- 1.44 5.404% * 13.6806% (0.14 10.00 0.02 0.02) = 6.869% kept HB2 ASP- 6 - QB ARG+ 78 10.16 +/- 1.49 23.350% * 1.4636% (0.15 1.00 0.02 0.02) = 3.175% kept QB ASN 88 - QB ARG+ 78 13.37 +/- 2.64 15.934% * 1.6612% (0.17 1.00 0.02 0.02) = 2.459% kept HB2 TYR 5 - HB3 LYS+ 66 13.39 +/- 0.48 10.944% * 1.6054% (0.17 1.00 0.02 0.02) = 1.632% kept HB2 ASP- 6 - HB3 LYS+ 66 19.14 +/- 0.70 3.692% * 0.2762% (0.03 1.00 0.02 0.02) = 0.095% QB ASN 88 - HB3 LYS+ 66 24.46 +/- 3.04 2.026% * 0.3135% (0.03 1.00 0.02 0.02) = 0.059% Distance limit 3.92 A violated in 19 structures by 4.15 A, eliminated. Peak unassigned. Peak 774 (3.12, 1.75, 35.07 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 0.02, residual support = 2.87: HA VAL 73 - QB ARG+ 78 7.45 +/- 1.82 53.192% * 60.8321% (0.97 0.02 3.61) = 79.461% kept HB2 PHE 16 - QB ARG+ 78 10.70 +/- 2.55 26.463% * 23.2922% (0.37 0.02 0.02) = 15.137% kept HA VAL 73 - HB3 LYS+ 66 11.57 +/- 1.03 18.426% * 11.4801% (0.18 0.02 0.02) = 5.195% kept HB2 PHE 16 - HB3 LYS+ 66 27.15 +/- 3.73 1.919% * 4.3957% (0.07 0.02 0.02) = 0.207% kept Distance limit 4.41 A violated in 17 structures by 2.35 A, eliminated. Peak unassigned. Peak 775 (5.69, 1.75, 35.07 ppm): 2 chemical-shift based assignments, quality = 0.857, support = 4.76, residual support = 65.2: O T HA ARG+ 78 - QB ARG+ 78 2.38 +/- 0.11 99.724% * 99.8116% (0.86 10.0 10.00 4.76 65.18) = 99.999% kept T HA ARG+ 78 - HB3 LYS+ 66 17.79 +/- 1.71 0.276% * 0.1884% (0.16 1.0 10.00 0.02 0.02) = 0.001% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 776 (1.45, 1.45, 28.28 ppm): 3 diagonal assignments: * HG2 ARG+ 78 - HG2 ARG+ 78 (0.99) kept HG13 ILE 9 - HG13 ILE 9 (0.68) kept HG12 ILE 79 - HG12 ILE 79 (0.08) kept Peak 777 (1.13, 1.13, 28.28 ppm): 1 diagonal assignment: * HG3 ARG+ 78 - HG3 ARG+ 78 (0.99) kept Peak 778 (5.69, 1.45, 28.28 ppm): 3 chemical-shift based assignments, quality = 0.814, support = 4.4, residual support = 55.8: O T HA ARG+ 78 - HG2 ARG+ 78 3.28 +/- 0.59 64.380% * 53.1149% (0.89 10.0 10.00 4.74 65.18) = 80.683% kept T HA ARG+ 78 - HG13 ILE 9 7.62 +/- 2.50 17.211% * 37.0570% (0.62 1.0 10.00 2.18 1.33) = 15.048% kept T HA ARG+ 78 - HG12 ILE 79 5.48 +/- 0.52 18.409% * 9.8280% (0.16 1.0 10.00 5.91 71.38) = 4.269% kept Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 779 (5.69, 1.13, 28.28 ppm): 1 chemical-shift based assignment, quality = 0.885, support = 4.62, residual support = 65.2: O T HA ARG+ 78 - HG3 ARG+ 78 2.87 +/- 0.43 100.000% *100.0000% (0.89 10.0 10.00 4.62 65.18) = 100.000% kept Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 780 (1.58, 1.58, 30.87 ppm): 1 diagonal assignment: * QB ARG+ 115 - QB ARG+ 115 (0.84) kept Peak 781 (4.16, 1.58, 30.87 ppm): 9 chemical-shift based assignments, quality = 0.316, support = 1.0, residual support = 0.999: O HA ARG+ 115 - QB ARG+ 115 2.41 +/- 0.13 97.699% * 89.3960% (0.32 10.0 1.00 1.00 1.00) = 99.972% kept T HA LEU 37 - QB ARG+ 115 46.52 +/-15.45 0.346% * 4.2724% (0.76 1.0 10.00 0.02 0.02) = 0.017% HA LYS+ 118 - QB ARG+ 115 9.43 +/- 0.53 1.708% * 0.4597% (0.81 1.0 1.00 0.02 0.02) = 0.009% T HA GLU- 89 - QB ARG+ 115 46.70 +/-12.49 0.036% * 4.2724% (0.76 1.0 10.00 0.02 0.02) = 0.002% HB THR 14 - QB ARG+ 115 46.19 +/-14.12 0.059% * 0.4506% (0.80 1.0 1.00 0.02 0.02) = 0.000% HA VAL 84 - QB ARG+ 115 45.61 +/-13.13 0.036% * 0.4764% (0.84 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 98 - QB ARG+ 115 41.35 +/- 5.46 0.023% * 0.4722% (0.84 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 72 - QB ARG+ 115 48.71 +/-16.06 0.059% * 0.1061% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA THR 85 - QB ARG+ 115 45.81 +/-13.19 0.033% * 0.0943% (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 782 (3.02, 1.58, 30.87 ppm): 4 chemical-shift based assignments, quality = 0.582, support = 0.02, residual support = 0.02: T HE2 LYS+ 58 - QB ARG+ 115 48.62 +/-15.26 20.619% * 53.3729% (0.78 10.00 0.02 0.02) = 50.421% kept T HD3 ARG+ 47 - QB ARG+ 115 45.96 +/-13.33 23.031% * 25.9217% (0.38 10.00 0.02 0.02) = 27.353% kept T HB2 ASP- 52 - QB ARG+ 115 49.70 +/-15.42 19.590% * 16.0756% (0.23 10.00 0.02 0.02) = 14.429% kept HB2 TYR 100 - QB ARG+ 115 38.36 +/- 4.64 36.761% * 4.6297% (0.68 1.00 0.02 0.02) = 7.798% kept Distance limit 4.16 A violated in 20 structures by 28.53 A, eliminated. Peak unassigned. Peak 783 (4.16, 4.16, 56.10 ppm): 2 diagonal assignments: HA LYS+ 118 - HA LYS+ 118 (0.69) kept * HA ARG+ 115 - HA ARG+ 115 (0.21) kept Peak 784 (4.25, 4.25, 56.10 ppm): 2 diagonal assignments: * HA MET 26 - HA MET 26 (0.99) kept HA GLU- 101 - HA GLU- 101 (0.21) kept Peak 785 (2.19, 2.19, 35.07 ppm): 1 diagonal assignment: * HB2 MET 26 - HB2 MET 26 (0.70) kept Peak 786 (2.00, 2.00, 35.07 ppm): 1 diagonal assignment: * HB3 MET 26 - HB3 MET 26 (0.70) kept Peak 787 (4.24, 2.00, 35.07 ppm): 8 chemical-shift based assignments, quality = 0.686, support = 5.49, residual support = 174.8: O T HA MET 26 - HB3 MET 26 2.46 +/- 0.23 84.945% * 98.7287% (0.69 10.0 10.00 5.49 174.85) = 99.987% kept HA GLU- 3 - HB3 MET 26 6.76 +/- 1.63 12.106% * 0.0652% (0.45 1.0 1.00 0.02 0.02) = 0.009% T HA GLU- 101 - HB3 MET 26 30.38 +/- 9.15 0.177% * 0.9298% (0.65 1.0 10.00 0.02 0.02) = 0.002% HA LEU 71 - HB3 MET 26 11.80 +/- 1.06 1.035% * 0.0692% (0.48 1.0 1.00 0.02 0.02) = 0.001% HA LEU 35 - HB3 MET 26 12.88 +/- 2.48 1.453% * 0.0176% (0.12 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 94 - HB3 MET 26 28.99 +/- 6.80 0.094% * 0.0987% (0.69 1.0 1.00 0.02 0.02) = 0.000% HB THR 85 - HB3 MET 26 26.15 +/- 2.88 0.113% * 0.0378% (0.26 1.0 1.00 0.02 0.02) = 0.000% HA ALA 116 - HB3 MET 26 58.38 +/-19.01 0.077% * 0.0530% (0.37 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 788 (4.24, 2.19, 35.07 ppm): 8 chemical-shift based assignments, quality = 0.683, support = 5.48, residual support = 172.4: O T HA MET 26 - HB2 MET 26 2.90 +/- 0.19 81.496% * 91.6382% (0.69 10.0 10.00 5.55 174.85) = 98.601% kept T HA GLU- 3 - HB2 MET 26 6.75 +/- 1.50 14.585% * 7.2422% (0.45 1.0 10.00 0.24 0.02) = 1.395% kept T HA GLU- 101 - HB2 MET 26 29.93 +/- 8.82 0.179% * 0.8630% (0.65 1.0 10.00 0.02 0.02) = 0.002% HA LEU 71 - HB2 MET 26 10.96 +/- 1.09 1.863% * 0.0642% (0.48 1.0 1.00 0.02 0.02) = 0.002% HA LEU 35 - HB2 MET 26 12.03 +/- 1.72 1.425% * 0.0164% (0.12 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 94 - HB2 MET 26 28.35 +/- 6.75 0.161% * 0.0916% (0.69 1.0 1.00 0.02 0.02) = 0.000% HA ALA 116 - HB2 MET 26 58.16 +/-18.90 0.154% * 0.0492% (0.37 1.0 1.00 0.02 0.02) = 0.000% HB THR 85 - HB2 MET 26 25.31 +/- 2.36 0.137% * 0.0351% (0.26 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 789 (2.42, 2.19, 35.07 ppm): 3 chemical-shift based assignments, quality = 0.628, support = 5.87, residual support = 174.9: O T HG3 MET 26 - HB2 MET 26 2.91 +/- 0.19 99.448% * 99.9448% (0.63 10.0 10.00 5.87 174.85) = 100.000% kept HB3 ASP- 55 - HB2 MET 26 20.78 +/- 2.17 0.360% * 0.0380% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 83 - HB2 MET 26 24.15 +/- 2.07 0.193% * 0.0172% (0.11 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 790 (2.19, 2.00, 35.07 ppm): 13 chemical-shift based assignments, quality = 0.674, support = 5.64, residual support = 167.5: O T HB2 MET 26 - HB3 MET 26 1.75 +/- 0.00 73.987% * 47.1211% (0.69 10.0 10.00 5.84 174.85) = 95.005% kept T HG2 PRO 23 - HB3 MET 26 4.66 +/- 0.91 6.788% * 13.3571% (0.19 1.0 10.00 2.00 15.59) = 2.471% kept T HG LEU 68 - HB3 MET 26 7.04 +/- 1.70 2.508% * 34.5666% (0.69 1.0 10.00 1.47 39.84) = 2.362% kept HB2 LEU 68 - HB3 MET 26 7.95 +/- 1.37 1.164% * 4.4680% (0.65 1.0 1.00 2.01 39.84) = 0.142% kept HG2 GLU- 3 - HB3 MET 26 7.47 +/- 2.63 11.333% * 0.0480% (0.70 1.0 1.00 0.02 0.02) = 0.015% HG3 GLU- 3 - HB3 MET 26 7.47 +/- 2.53 3.066% * 0.0480% (0.70 1.0 1.00 0.02 0.02) = 0.004% T HB2 GLU- 36 - HB3 MET 26 15.37 +/- 2.24 0.165% * 0.1804% (0.26 1.0 10.00 0.02 0.02) = 0.001% HG3 GLU- 19 - HB3 MET 26 17.79 +/- 2.99 0.390% * 0.0444% (0.65 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 101 - HB3 MET 26 27.18 +/- 8.71 0.119% * 0.0402% (0.58 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HB3 MET 26 15.13 +/- 1.97 0.142% * 0.0330% (0.48 1.0 1.00 0.02 0.02) = 0.000% HB ILE 48 - HB3 MET 26 14.43 +/- 2.39 0.249% * 0.0095% (0.14 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 98 - HB3 MET 26 26.41 +/- 7.53 0.053% * 0.0367% (0.53 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 89 - HB3 MET 26 22.48 +/- 2.02 0.038% * 0.0471% (0.69 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 791 (2.42, 2.00, 35.07 ppm): 3 chemical-shift based assignments, quality = 0.628, support = 5.8, residual support = 174.9: O HG3 MET 26 - HB3 MET 26 2.63 +/- 0.17 99.632% * 99.9448% (0.63 10.0 5.80 174.85) = 100.000% kept HB3 ASP- 55 - HB3 MET 26 21.82 +/- 2.19 0.230% * 0.0380% (0.24 1.0 0.02 0.02) = 0.000% HB3 ASP- 83 - HB3 MET 26 25.07 +/- 2.71 0.138% * 0.0172% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 792 (2.95, 2.00, 35.07 ppm): 9 chemical-shift based assignments, quality = 0.675, support = 5.72, residual support = 174.8: O T HG2 MET 26 - HB3 MET 26 2.90 +/- 0.24 91.950% * 99.3938% (0.68 10.0 10.00 5.72 174.85) = 99.992% kept HE3 LYS+ 58 - HB3 MET 26 15.25 +/- 2.95 2.597% * 0.0893% (0.61 1.0 1.00 0.02 0.02) = 0.003% HE2 LYS+ 33 - HB3 MET 26 11.65 +/- 2.44 2.260% * 0.0893% (0.61 1.0 1.00 0.02 0.02) = 0.002% HD3 LYS+ 33 - HB3 MET 26 12.28 +/- 2.01 1.645% * 0.0893% (0.61 1.0 1.00 0.02 0.02) = 0.002% HB2 PHE 51 - HB3 MET 26 16.25 +/- 2.11 0.838% * 0.1021% (0.69 1.0 1.00 0.02 0.02) = 0.001% HB2 ASP- 55 - HB3 MET 26 21.78 +/- 2.15 0.268% * 0.0924% (0.63 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 107 - HB3 MET 26 37.33 +/-13.35 0.123% * 0.1028% (0.70 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 91 - HB3 MET 26 26.72 +/- 3.60 0.145% * 0.0229% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 16 - HB3 MET 26 25.74 +/- 3.36 0.174% * 0.0180% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 793 (2.95, 2.19, 35.07 ppm): 9 chemical-shift based assignments, quality = 0.675, support = 5.79, residual support = 174.8: O T HG2 MET 26 - HB2 MET 26 2.46 +/- 0.21 92.441% * 99.3938% (0.68 10.0 10.00 5.80 174.85) = 99.993% kept HE3 LYS+ 58 - HB2 MET 26 14.38 +/- 3.29 2.598% * 0.0893% (0.61 1.0 1.00 0.02 0.02) = 0.003% HE2 LYS+ 33 - HB2 MET 26 11.21 +/- 2.26 2.493% * 0.0893% (0.61 1.0 1.00 0.02 0.02) = 0.002% HD3 LYS+ 33 - HB2 MET 26 11.85 +/- 1.94 1.372% * 0.0893% (0.61 1.0 1.00 0.02 0.02) = 0.001% HB2 PHE 51 - HB2 MET 26 15.13 +/- 1.98 0.568% * 0.1021% (0.69 1.0 1.00 0.02 0.02) = 0.001% HB2 ASP- 55 - HB2 MET 26 20.72 +/- 2.02 0.184% * 0.0924% (0.63 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 107 - HB2 MET 26 37.01 +/-13.22 0.103% * 0.1028% (0.70 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 16 - HB2 MET 26 24.78 +/- 2.63 0.145% * 0.0180% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 91 - HB2 MET 26 25.90 +/- 3.43 0.096% * 0.0229% (0.16 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 795 (2.42, 2.42, 31.84 ppm): 1 diagonal assignment: * HG3 MET 26 - HG3 MET 26 (0.92) kept Peak 797 (2.95, 2.95, 31.84 ppm): 1 diagonal assignment: * HG2 MET 26 - HG2 MET 26 (0.98) kept Peak 798 (2.95, 2.42, 31.84 ppm): 9 chemical-shift based assignments, quality = 0.921, support = 5.74, residual support = 174.8: O T HG2 MET 26 - HG3 MET 26 1.75 +/- 0.00 96.529% * 99.3938% (0.92 10.0 10.00 5.74 174.85) = 99.997% kept HE2 LYS+ 33 - HG3 MET 26 10.72 +/- 2.98 1.493% * 0.0893% (0.83 1.0 1.00 0.02 0.02) = 0.001% HE3 LYS+ 58 - HG3 MET 26 14.96 +/- 3.27 1.025% * 0.0893% (0.83 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 33 - HG3 MET 26 11.36 +/- 2.50 0.612% * 0.0893% (0.83 1.0 1.00 0.02 0.02) = 0.001% HB2 PHE 51 - HG3 MET 26 16.12 +/- 2.00 0.163% * 0.1021% (0.95 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 55 - HG3 MET 26 21.64 +/- 2.03 0.059% * 0.0924% (0.86 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 107 - HG3 MET 26 36.86 +/-13.07 0.033% * 0.1028% (0.95 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 16 - HG3 MET 26 25.64 +/- 3.10 0.052% * 0.0180% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 91 - HG3 MET 26 26.32 +/- 3.80 0.034% * 0.0229% (0.21 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 799 (4.24, 2.42, 31.84 ppm): 10 chemical-shift based assignments, quality = 0.828, support = 5.49, residual support = 174.6: O T HA MET 26 - HG3 MET 26 3.16 +/- 0.47 81.940% * 97.6921% (0.83 10.0 10.00 5.50 174.85) = 99.870% kept HA GLU- 3 - HG3 MET 26 7.63 +/- 1.86 12.185% * 0.8018% (0.80 1.0 1.00 0.17 0.02) = 0.122% kept T HA GLU- 101 - HG3 MET 26 29.96 +/- 8.68 0.343% * 1.1237% (0.95 1.0 10.00 0.02 0.02) = 0.005% HA LEU 71 - HG3 MET 26 11.57 +/- 1.12 2.219% * 0.0548% (0.46 1.0 1.00 0.02 0.02) = 0.002% HB THR 2 - HG3 MET 26 11.80 +/- 1.56 2.090% * 0.0281% (0.24 1.0 1.00 0.02 0.02) = 0.001% HA GLU- 94 - HG3 MET 26 28.62 +/- 6.85 0.237% * 0.0977% (0.83 1.0 1.00 0.02 0.02) = 0.000% HB THR 85 - HG3 MET 26 25.42 +/- 2.98 0.277% * 0.0638% (0.54 1.0 1.00 0.02 0.02) = 0.000% HA ALA 116 - HG3 MET 26 57.98 +/-18.96 0.165% * 0.0818% (0.69 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HG3 MET 26 28.56 +/- 8.00 0.365% * 0.0281% (0.24 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 92 - HG3 MET 26 27.35 +/- 4.01 0.179% * 0.0281% (0.24 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.03 A, kept. Peak 800 (4.24, 2.95, 31.84 ppm): 8 chemical-shift based assignments, quality = 0.967, support = 5.47, residual support = 174.8: O T HA MET 26 - HG2 MET 26 3.71 +/- 0.25 75.556% * 98.7287% (0.97 10.0 10.00 5.47 174.85) = 99.974% kept HA GLU- 3 - HG2 MET 26 7.59 +/- 1.80 14.200% * 0.0652% (0.64 1.0 1.00 0.02 0.02) = 0.012% T HA GLU- 101 - HG2 MET 26 29.25 +/- 8.42 0.595% * 0.9298% (0.91 1.0 10.00 0.02 0.02) = 0.007% HA LEU 71 - HG2 MET 26 10.99 +/- 1.17 4.187% * 0.0692% (0.68 1.0 1.00 0.02 0.02) = 0.004% HA LEU 35 - HG2 MET 26 11.38 +/- 2.32 4.308% * 0.0176% (0.17 1.0 1.00 0.02 0.02) = 0.001% HA GLU- 94 - HG2 MET 26 27.65 +/- 6.88 0.405% * 0.0987% (0.97 1.0 1.00 0.02 0.02) = 0.001% HA ALA 116 - HG2 MET 26 57.76 +/-18.76 0.458% * 0.0530% (0.52 1.0 1.00 0.02 0.02) = 0.000% HB THR 85 - HG2 MET 26 24.60 +/- 2.63 0.292% * 0.0378% (0.37 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.01 A, kept. Peak 801 (2.42, 2.95, 31.84 ppm): 3 chemical-shift based assignments, quality = 0.984, support = 5.74, residual support = 174.9: O T HG3 MET 26 - HG2 MET 26 1.75 +/- 0.00 99.880% * 99.7940% (0.98 10.0 10.00 5.74 174.85) = 100.000% kept T HB3 ASP- 55 - HG2 MET 26 20.64 +/- 2.21 0.075% * 0.1752% (0.17 1.0 10.00 0.02 0.02) = 0.000% HB3 ASP- 83 - HG2 MET 26 23.50 +/- 2.16 0.046% * 0.0309% (0.30 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.00 A, kept. Peak 803 (2.19, 2.95, 31.84 ppm): 13 chemical-shift based assignments, quality = 0.962, support = 5.71, residual support = 170.3: O T HB2 MET 26 - HG2 MET 26 2.46 +/- 0.21 56.876% * 76.4808% (0.97 10.0 10.00 5.80 174.85) = 96.767% kept HG LEU 68 - HG2 MET 26 6.23 +/- 1.45 7.008% * 13.4198% (0.97 1.0 1.00 3.51 39.84) = 2.092% kept HB2 LEU 68 - HG2 MET 26 7.18 +/- 1.14 3.024% * 8.3864% (0.99 1.0 1.00 2.15 39.84) = 0.564% kept HG2 PRO 23 - HG2 MET 26 3.95 +/- 1.03 21.931% * 1.1491% (0.13 1.0 1.00 2.18 15.59) = 0.561% kept HG3 GLU- 3 - HG2 MET 26 8.45 +/- 2.68 4.368% * 0.0738% (0.93 1.0 1.00 0.02 0.02) = 0.007% HG2 GLU- 3 - HG2 MET 26 8.39 +/- 2.64 3.339% * 0.0738% (0.93 1.0 1.00 0.02 0.02) = 0.005% HG3 GLU- 19 - HG2 MET 26 17.12 +/- 2.54 0.701% * 0.0780% (0.99 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 36 - HG2 MET 26 13.86 +/- 2.49 0.920% * 0.0473% (0.60 1.0 1.00 0.02 0.02) = 0.001% QG GLU- 101 - HG2 MET 26 26.18 +/- 8.05 0.297% * 0.0765% (0.97 1.0 1.00 0.02 0.02) = 0.001% HB ILE 48 - HG2 MET 26 12.91 +/- 2.22 0.724% * 0.0293% (0.37 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HG2 MET 26 13.67 +/- 2.11 0.581% * 0.0350% (0.44 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 98 - HG2 MET 26 25.38 +/- 7.11 0.127% * 0.0738% (0.93 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 89 - HG2 MET 26 21.13 +/- 1.96 0.105% * 0.0765% (0.97 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 804 (1.99, 2.95, 31.84 ppm): 11 chemical-shift based assignments, quality = 0.915, support = 5.64, residual support = 170.7: O T HB3 MET 26 - HG2 MET 26 2.90 +/- 0.24 53.348% * 94.1933% (0.93 10.0 10.00 5.72 174.85) = 97.405% kept HG3 PRO 23 - HG2 MET 26 3.60 +/- 0.84 35.213% * 3.6566% (0.25 1.0 1.00 2.95 15.59) = 2.496% kept T HB2 LYS+ 33 - HG2 MET 26 9.08 +/- 1.90 2.717% * 1.7127% (0.44 1.0 10.00 0.08 0.02) = 0.090% HB3 LYS+ 34 - HG2 MET 26 8.08 +/- 2.16 4.340% * 0.0446% (0.44 1.0 1.00 0.02 0.02) = 0.004% HB2 GLU- 19 - HG2 MET 26 15.96 +/- 2.92 2.219% * 0.0864% (0.86 1.0 1.00 0.02 0.02) = 0.004% HB ILE 9 - HG2 MET 26 16.93 +/- 1.76 0.324% * 0.0604% (0.60 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 17 - HG2 MET 26 20.88 +/- 2.98 0.208% * 0.0893% (0.88 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 36 - HG2 MET 26 14.55 +/- 2.48 0.561% * 0.0248% (0.25 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 60 - HG2 MET 26 15.37 +/- 1.98 0.604% * 0.0222% (0.22 1.0 1.00 0.02 0.02) = 0.000% HG3 MET 46 - HG2 MET 26 17.72 +/- 2.94 0.349% * 0.0374% (0.37 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - HG2 MET 26 27.46 +/- 8.14 0.118% * 0.0723% (0.72 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 805 (5.11, 5.11, 54.49 ppm): 1 diagonal assignment: * HA MET 46 - HA MET 46 (0.88) kept Peak 806 (1.81, 1.81, 37.34 ppm): 1 diagonal assignment: * HB3 MET 46 - HB3 MET 46 (0.42) kept Peak 807 (1.96, 1.96, 37.34 ppm): 1 diagonal assignment: * HB2 MET 46 - HB2 MET 46 (0.79) kept Peak 808 (1.96, 1.81, 37.34 ppm): 6 chemical-shift based assignments, quality = 0.556, support = 5.26, residual support = 122.8: O T HB2 MET 46 - HB3 MET 46 1.75 +/- 0.00 93.245% * 98.7619% (0.56 10.0 10.00 5.26 122.83) = 99.992% kept HB3 GLU- 36 - HB3 MET 46 5.74 +/- 1.52 5.562% * 0.0988% (0.56 1.0 1.00 0.02 0.02) = 0.006% T HG3 PRO 23 - HB3 MET 46 15.39 +/- 1.72 0.162% * 0.9876% (0.56 1.0 10.00 0.02 0.02) = 0.002% HB2 LYS+ 33 - HB3 MET 46 10.22 +/- 2.14 0.767% * 0.0819% (0.46 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 17 - HB3 MET 46 16.79 +/- 1.75 0.133% * 0.0349% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HB3 MET 46 16.13 +/- 1.39 0.131% * 0.0349% (0.20 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 809 (1.82, 1.96, 37.34 ppm): 7 chemical-shift based assignments, quality = 0.778, support = 5.26, residual support = 122.8: O T HB3 MET 46 - HB2 MET 46 1.75 +/- 0.00 95.757% * 99.6247% (0.78 10.0 10.00 5.26 122.83) = 99.997% kept HB2 LEU 35 - HB2 MET 46 9.32 +/- 2.11 1.132% * 0.1007% (0.79 1.0 1.00 0.02 0.02) = 0.001% HG LEU 35 - HB2 MET 46 9.84 +/- 2.29 0.875% * 0.1007% (0.79 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 10 - HB2 MET 46 7.71 +/- 1.27 1.447% * 0.0185% (0.14 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 32 - HB2 MET 46 11.83 +/- 1.45 0.355% * 0.0698% (0.55 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 50 - HB2 MET 46 12.97 +/- 1.31 0.299% * 0.0575% (0.45 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB2 MET 46 17.17 +/- 1.83 0.135% * 0.0280% (0.22 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 810 (2.23, 1.96, 37.34 ppm): 5 chemical-shift based assignments, quality = 0.662, support = 4.3, residual support = 122.5: O T HG2 MET 46 - HB2 MET 46 2.77 +/- 0.28 74.293% * 97.4374% (0.66 10.0 10.00 4.31 122.83) = 99.767% kept HG2 GLN 49 - HB2 MET 46 9.38 +/- 2.07 8.702% * 1.2429% (0.73 1.0 1.00 0.23 0.02) = 0.149% kept T HG3 GLU- 36 - HB2 MET 46 6.53 +/- 1.68 15.495% * 0.3600% (0.24 1.0 10.00 0.02 0.02) = 0.077% T HG2 PRO 23 - HB2 MET 46 16.01 +/- 2.24 0.439% * 0.8471% (0.58 1.0 10.00 0.02 0.02) = 0.005% QG GLU- 94 - HB2 MET 46 17.30 +/- 3.43 1.071% * 0.1126% (0.77 1.0 1.00 0.02 0.02) = 0.002% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 811 (2.23, 1.81, 37.34 ppm): 5 chemical-shift based assignments, quality = 0.481, support = 4.6, residual support = 122.6: O HG2 MET 46 - HB3 MET 46 2.59 +/- 0.29 76.542% * 97.5587% (0.48 10.0 4.61 122.83) = 99.837% kept HG2 GLN 49 - HB3 MET 46 8.66 +/- 1.73 5.198% * 2.2077% (0.53 1.0 0.41 0.02) = 0.153% kept HG3 GLU- 36 - HB3 MET 46 6.10 +/- 1.75 17.194% * 0.0360% (0.18 1.0 0.02 0.02) = 0.008% QG GLU- 94 - HB3 MET 46 17.03 +/- 3.43 0.516% * 0.1127% (0.56 1.0 0.02 0.02) = 0.001% HG2 PRO 23 - HB3 MET 46 15.44 +/- 1.98 0.549% * 0.0848% (0.42 1.0 0.02 0.02) = 0.001% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 812 (5.11, 1.81, 37.34 ppm): 2 chemical-shift based assignments, quality = 0.556, support = 6.27, residual support = 122.8: O T HA MET 46 - HB3 MET 46 2.81 +/- 0.19 90.269% * 99.9248% (0.56 10.0 10.00 6.27 122.83) = 99.992% kept HA THR 11 - HB3 MET 46 8.01 +/- 1.89 9.731% * 0.0752% (0.42 1.0 1.00 0.02 0.02) = 0.008% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 813 (5.11, 1.96, 37.34 ppm): 2 chemical-shift based assignments, quality = 0.766, support = 5.96, residual support = 122.8: O T HA MET 46 - HB2 MET 46 2.71 +/- 0.27 93.919% * 99.9248% (0.77 10.0 10.00 5.96 122.83) = 99.995% kept HA THR 11 - HB2 MET 46 8.10 +/- 1.57 6.081% * 0.0752% (0.58 1.0 1.00 0.02 0.02) = 0.005% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 815 (2.23, 2.23, 30.54 ppm): 1 diagonal assignment: * HG2 MET 46 - HG2 MET 46 (0.71) kept Peak 816 (2.01, 2.01, 30.54 ppm): 2 diagonal assignments: * HG3 MET 46 - HG3 MET 46 (0.71) kept HB2 GLU- 19 - HB2 GLU- 19 (0.50) kept Peak 817 (5.11, 2.23, 30.54 ppm): 2 chemical-shift based assignments, quality = 0.685, support = 5.27, residual support = 122.8: O T HA MET 46 - HG2 MET 46 3.20 +/- 0.55 80.232% * 99.9248% (0.69 10.0 10.00 5.27 122.83) = 99.981% kept HA THR 11 - HG2 MET 46 7.07 +/- 1.89 19.768% * 0.0752% (0.52 1.0 1.00 0.02 0.02) = 0.019% Distance limit 3.93 A violated in 0 structures by 0.03 A, kept. Peak 818 (5.11, 2.01, 30.54 ppm): 4 chemical-shift based assignments, quality = 0.685, support = 5.8, residual support = 122.8: O HA MET 46 - HG3 MET 46 2.92 +/- 0.72 89.157% * 99.7553% (0.69 10.0 5.80 122.83) = 99.991% kept HA THR 11 - HG3 MET 46 7.85 +/- 1.83 8.797% * 0.0751% (0.52 1.0 0.02 0.02) = 0.007% HA THR 11 - HB2 GLU- 19 13.89 +/- 1.52 1.372% * 0.0728% (0.50 1.0 0.02 0.02) = 0.001% HA MET 46 - HB2 GLU- 19 17.77 +/- 2.15 0.674% * 0.0968% (0.66 1.0 0.02 0.02) = 0.001% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 819 (2.58, 2.58, 31.84 ppm): 1 diagonal assignment: * QG MET 18 - QG MET 18 (0.18) kept Peak 820 (4.67, 2.58, 31.84 ppm): 7 chemical-shift based assignments, quality = 0.171, support = 3.31, residual support = 35.2: O HA MET 18 - QG MET 18 2.35 +/- 0.24 93.300% * 99.7234% (0.17 10.0 3.31 35.17) = 99.997% kept HA LEU 61 - QG MET 18 16.58 +/- 3.10 1.601% * 0.0597% (0.10 1.0 0.02 0.02) = 0.001% HA ARG+ 47 - QG MET 18 12.03 +/- 2.33 1.645% * 0.0360% (0.06 1.0 0.02 0.02) = 0.001% HA SER 27 - QG MET 18 18.76 +/- 2.24 0.597% * 0.0766% (0.13 1.0 0.02 0.02) = 0.000% HA ASN 88 - QG MET 18 12.33 +/- 2.77 1.684% * 0.0263% (0.05 1.0 0.02 0.02) = 0.000% HA SER 67 - QG MET 18 17.58 +/- 2.27 0.658% * 0.0597% (0.10 1.0 0.02 0.02) = 0.000% HA ASP- 63 - QG MET 18 20.45 +/- 2.86 0.515% * 0.0185% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 821 (2.03, 2.03, 36.04 ppm): 1 diagonal assignment: * QB MET 18 - QB MET 18 (0.96) kept Peak 822 (2.57, 2.03, 36.04 ppm): 6 chemical-shift based assignments, quality = 0.829, support = 3.0, residual support = 35.2: O T QG MET 18 - QB MET 18 2.06 +/- 0.04 95.064% * 99.7852% (0.83 10.0 10.00 3.00 35.17) = 99.998% kept HB3 HIS 80 - QB MET 18 8.85 +/- 1.66 1.936% * 0.0256% (0.21 1.0 1.00 0.02 0.02) = 0.001% HB3 ASP- 93 - QB MET 18 16.18 +/- 5.27 1.147% * 0.0320% (0.27 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 90 - QB MET 18 12.71 +/- 3.63 0.941% * 0.0355% (0.30 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 5 - QB MET 18 11.05 +/- 0.98 0.681% * 0.0473% (0.39 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QB MET 18 15.60 +/- 1.14 0.231% * 0.0744% (0.62 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 823 (5.41, 5.41, 53.84 ppm): 1 diagonal assignment: * HA TYR 5 - HA TYR 5 (0.73) kept Peak 825 (2.74, 5.41, 53.84 ppm): 3 chemical-shift based assignments, quality = 0.735, support = 5.0, residual support = 124.9: O T HB2 TYR 5 - HA TYR 5 3.04 +/- 0.15 97.882% * 99.9316% (0.73 10.0 10.00 5.00 124.85) = 99.999% kept HB3 PHE 51 - HA TYR 5 12.68 +/- 1.08 1.543% * 0.0198% (0.15 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HA TYR 5 17.08 +/- 0.98 0.575% * 0.0486% (0.36 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 826 (2.59, 5.41, 53.84 ppm): 8 chemical-shift based assignments, quality = 0.711, support = 4.86, residual support = 116.9: O T HB3 TYR 5 - HA TYR 5 2.65 +/- 0.05 55.091% * 76.2525% (0.73 10.0 10.00 4.77 124.85) = 87.637% kept HB3 ASP- 75 - HA TYR 5 3.76 +/- 1.18 32.627% * 16.5076% (0.56 1.0 1.00 5.67 61.80) = 11.236% kept HB3 ASP- 6 - HA TYR 5 5.28 +/- 0.43 7.718% * 6.9750% (0.36 1.0 1.00 3.76 51.79) = 1.123% kept QE LYS+ 99 - HA TYR 5 25.81 +/- 9.33 3.431% * 0.0342% (0.33 1.0 1.00 0.02 0.02) = 0.002% QG MET 18 - HA TYR 5 13.50 +/- 0.99 0.454% * 0.0554% (0.53 1.0 1.00 0.02 0.02) = 0.001% HB3 HIS 80 - HA TYR 5 15.75 +/- 1.03 0.271% * 0.0704% (0.68 1.0 1.00 0.02 0.02) = 0.000% QB ASN 29 - HA TYR 5 15.13 +/- 0.87 0.313% * 0.0313% (0.30 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 93 - HA TYR 5 26.66 +/- 5.43 0.094% * 0.0736% (0.71 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 827 (2.59, 2.59, 40.57 ppm): 1 diagonal assignment: * HB3 TYR 5 - HB3 TYR 5 (0.82) kept Peak 828 (2.75, 2.75, 40.57 ppm): 1 diagonal assignment: * HB2 TYR 5 - HB2 TYR 5 (0.48) kept Peak 829 (5.40, 2.59, 40.57 ppm): 2 chemical-shift based assignments, quality = 0.788, support = 4.75, residual support = 123.6: O T HA TYR 5 - HB3 TYR 5 2.65 +/- 0.05 89.059% * 92.3385% (0.79 10.0 10.00 4.77 124.85) = 98.991% kept HA LYS+ 21 - HB3 TYR 5 5.59 +/- 0.60 10.941% * 7.6615% (0.65 1.0 1.00 2.00 3.47) = 1.009% kept Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 830 (5.41, 2.75, 40.57 ppm): 2 chemical-shift based assignments, quality = 0.589, support = 4.97, residual support = 124.0: O T HA TYR 5 - HB2 TYR 5 3.04 +/- 0.15 81.512% * 97.1068% (0.59 10.0 10.00 5.00 124.85) = 99.329% kept HA LYS+ 21 - HB2 TYR 5 5.34 +/- 0.70 18.488% * 2.8932% (0.28 1.0 1.00 1.26 3.47) = 0.671% kept Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 831 (2.26, 2.26, 41.54 ppm): 1 diagonal assignment: * HB3 TYR 22 - HB3 TYR 22 (0.59) kept Peak 832 (3.17, 3.17, 41.54 ppm): 1 diagonal assignment: * HB2 TYR 22 - HB2 TYR 22 (0.54) kept Peak 833 (2.26, 3.17, 41.54 ppm): 5 chemical-shift based assignments, quality = 0.577, support = 5.97, residual support = 178.3: O T HB3 TYR 22 - HB2 TYR 22 1.75 +/- 0.00 98.817% * 99.7004% (0.58 10.0 10.00 5.97 178.32) = 99.999% kept HB2 GLN 49 - HB2 TYR 22 11.59 +/- 1.50 0.417% * 0.0986% (0.57 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 19 - HB2 TYR 22 12.60 +/- 1.30 0.350% * 0.0805% (0.47 1.0 1.00 0.02 0.02) = 0.000% HB VAL 84 - HB2 TYR 22 18.49 +/- 2.35 0.102% * 0.1006% (0.58 1.0 1.00 0.02 0.02) = 0.000% HG2 MET 46 - HB2 TYR 22 13.44 +/- 2.00 0.314% * 0.0199% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 834 (3.18, 2.26, 41.54 ppm): 1 chemical-shift based assignment, quality = 0.603, support = 5.97, residual support = 178.3: O T HB2 TYR 22 - HB3 TYR 22 1.75 +/- 0.00 100.000% *100.0000% (0.60 10.0 10.00 5.97 178.32) = 100.000% kept Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 835 (5.25, 2.26, 41.54 ppm): 3 chemical-shift based assignments, quality = 0.603, support = 6.73, residual support = 178.0: O T HA TYR 22 - HB3 TYR 22 3.04 +/- 0.14 88.874% * 97.8850% (0.60 10.0 10.00 6.74 178.32) = 99.779% kept HA LEU 50 - HB3 TYR 22 7.36 +/- 1.24 9.452% * 2.0238% (0.25 1.0 1.00 1.00 13.98) = 0.219% kept HA ALA 81 - HB3 TYR 22 12.14 +/- 1.49 1.674% * 0.0912% (0.56 1.0 1.00 0.02 0.02) = 0.002% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 836 (5.25, 3.17, 41.54 ppm): 3 chemical-shift based assignments, quality = 0.577, support = 6.76, residual support = 178.1: O T HA TYR 22 - HB2 TYR 22 2.64 +/- 0.12 91.359% * 98.0854% (0.58 10.0 10.00 6.77 178.32) = 99.845% kept HA LEU 50 - HB2 TYR 22 7.69 +/- 1.64 7.556% * 1.8233% (0.24 1.0 1.00 0.90 13.98) = 0.154% kept HA ALA 81 - HB2 TYR 22 12.25 +/- 1.49 1.084% * 0.0914% (0.54 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 837 (5.25, 5.25, 54.49 ppm): 1 diagonal assignment: * HA TYR 22 - HA TYR 22 (0.99) kept Peak 838 (3.17, 5.25, 54.49 ppm): 1 chemical-shift based assignment, quality = 0.942, support = 6.77, residual support = 178.3: O T HB2 TYR 22 - HA TYR 22 2.64 +/- 0.12 100.000% *100.0000% (0.94 10.0 10.00 6.77 178.32) = 100.000% kept Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 840 (4.44, 4.44, 57.08 ppm): 1 diagonal assignment: * HA TYR 77 - HA TYR 77 (0.96) kept Peak 841 (3.32, 4.44, 57.08 ppm): 4 chemical-shift based assignments, quality = 0.925, support = 3.79, residual support = 75.2: O T QB TYR 77 - HA TYR 77 2.53 +/- 0.10 90.687% * 96.0503% (0.92 10.0 10.00 3.80 75.27) = 99.843% kept HD2 ARG+ 74 - HA TYR 77 7.77 +/- 0.84 3.505% * 3.8328% (0.95 1.0 1.00 0.78 52.22) = 0.154% kept HA ARG+ 74 - HA TYR 77 7.11 +/- 0.52 4.438% * 0.0409% (0.39 1.0 1.00 0.02 52.22) = 0.002% HB2 HIS 80 - HA TYR 77 10.50 +/- 0.77 1.370% * 0.0761% (0.73 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 842 (3.33, 3.33, 37.66 ppm): 1 diagonal assignment: * QB TYR 77 - QB TYR 77 (0.70) kept Peak 843 (4.44, 3.33, 37.66 ppm): 7 chemical-shift based assignments, quality = 0.712, support = 3.8, residual support = 75.3: O T HA TYR 77 - QB TYR 77 2.53 +/- 0.10 97.499% * 99.6482% (0.71 10.0 10.00 3.80 75.27) = 99.998% kept HA ASP- 30 - QB TYR 77 13.39 +/- 1.43 0.784% * 0.1023% (0.73 1.0 1.00 0.02 0.02) = 0.001% HA MET 102 - QB TYR 77 25.00 +/- 8.00 0.623% * 0.0503% (0.36 1.0 1.00 0.02 0.02) = 0.000% HA SER 103 - QB TYR 77 26.53 +/- 8.05 0.379% * 0.0585% (0.42 1.0 1.00 0.02 0.02) = 0.000% HA TYR 107 - QB TYR 77 32.28 +/-10.69 0.322% * 0.0626% (0.45 1.0 1.00 0.02 0.02) = 0.000% HB THR 42 - QB TYR 77 18.11 +/- 1.25 0.286% * 0.0319% (0.23 1.0 1.00 0.02 0.02) = 0.000% HA SER 113 - QB TYR 77 44.52 +/-14.55 0.107% * 0.0463% (0.33 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 844 (4.54, 4.54, 57.72 ppm): 3 diagonal assignments: * HA TYR 100 - HA TYR 100 (1.00) kept HA PHE 91 - HA PHE 91 (0.32) kept HA SER 45 - HA SER 45 (0.18) kept Peak 845 (2.88, 4.54, 57.72 ppm): 12 chemical-shift based assignments, quality = 0.994, support = 4.73, residual support = 52.3: O T HB3 TYR 100 - HA TYR 100 2.99 +/- 0.15 82.661% * 98.1307% (1.00 10.0 10.00 4.73 52.41) = 99.871% kept HB2 ASP- 83 - HA SER 45 6.66 +/- 0.99 9.513% * 1.0033% (0.19 1.0 1.00 1.08 0.02) = 0.118% kept T HB3 TYR 100 - HA SER 45 20.36 +/- 7.57 1.664% * 0.2425% (0.25 1.0 10.00 0.02 0.02) = 0.005% T HB3 TYR 100 - HA PHE 91 18.15 +/- 3.44 0.910% * 0.4105% (0.42 1.0 10.00 0.02 0.02) = 0.005% HB2 ASP- 83 - HA TYR 100 21.13 +/- 5.63 0.847% * 0.0752% (0.76 1.0 1.00 0.02 0.02) = 0.001% HB2 ASP- 83 - HA PHE 91 12.67 +/- 2.10 1.428% * 0.0314% (0.32 1.0 1.00 0.02 0.02) = 0.001% HB2 ASP- 54 - HA TYR 100 27.24 +/- 8.52 0.486% * 0.0304% (0.31 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 33 - HA TYR 100 23.52 +/- 7.22 0.428% * 0.0335% (0.34 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 33 - HA SER 45 13.59 +/- 2.31 1.226% * 0.0083% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 54 - HA PHE 91 23.10 +/- 5.14 0.373% * 0.0127% (0.13 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 33 - HA PHE 91 21.13 +/- 3.47 0.325% * 0.0140% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 54 - HA SER 45 25.78 +/- 1.67 0.139% * 0.0075% (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 846 (3.01, 4.54, 57.72 ppm): 15 chemical-shift based assignments, quality = 0.976, support = 4.26, residual support = 52.3: O T HB2 TYR 100 - HA TYR 100 2.76 +/- 0.16 83.071% * 97.8338% (0.98 10.0 10.00 4.26 52.41) = 99.836% kept HD3 ARG+ 47 - HA SER 45 5.78 +/- 0.73 10.878% * 1.1693% (0.18 1.0 1.00 1.31 0.02) = 0.156% kept T HB2 TYR 100 - HA SER 45 20.47 +/- 7.53 0.969% * 0.2417% (0.24 1.0 10.00 0.02 0.02) = 0.003% T HB2 TYR 100 - HA PHE 91 18.67 +/- 3.31 0.515% * 0.4093% (0.41 1.0 10.00 0.02 0.02) = 0.003% HD3 ARG+ 47 - HA TYR 100 19.93 +/- 5.59 0.513% * 0.0725% (0.72 1.0 1.00 0.02 0.02) = 0.000% HD3 ARG+ 47 - HA PHE 91 13.26 +/- 2.43 1.076% * 0.0303% (0.30 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 52 - HA TYR 100 26.26 +/- 7.94 0.506% * 0.0525% (0.52 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 58 - HA TYR 100 25.38 +/- 7.22 0.259% * 0.0686% (0.69 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 58 - HA PHE 91 22.22 +/- 5.07 0.276% * 0.0287% (0.29 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 32 - HA TYR 100 23.83 +/- 6.28 0.280% * 0.0249% (0.25 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 32 - HA SER 45 13.49 +/- 1.33 0.840% * 0.0061% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 52 - HA PHE 91 22.99 +/- 4.23 0.204% * 0.0220% (0.22 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 58 - HA SER 45 21.73 +/- 1.82 0.193% * 0.0169% (0.17 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 32 - HA PHE 91 20.97 +/- 3.55 0.251% * 0.0104% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 52 - HA SER 45 22.44 +/- 1.37 0.169% * 0.0130% (0.13 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 847 (2.88, 2.88, 38.95 ppm): 1 diagonal assignment: * HB3 TYR 100 - HB3 TYR 100 (1.00) kept Peak 848 (3.00, 3.00, 38.95 ppm): 1 diagonal assignment: * HB2 TYR 100 - HB2 TYR 100 (1.00) kept Peak 849 (3.01, 2.88, 38.95 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 3.43, residual support = 52.4: O T HB2 TYR 100 - HB3 TYR 100 1.75 +/- 0.00 99.421% * 99.7772% (0.98 10.0 10.00 3.43 52.41) = 100.000% kept HD3 ARG+ 47 - HB3 TYR 100 19.76 +/- 5.96 0.275% * 0.0739% (0.73 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 52 - HB3 TYR 100 26.27 +/- 7.99 0.144% * 0.0536% (0.53 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 58 - HB3 TYR 100 25.38 +/- 7.11 0.080% * 0.0699% (0.69 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 32 - HB3 TYR 100 23.78 +/- 6.37 0.080% * 0.0254% (0.25 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 850 (2.88, 3.00, 38.95 ppm): 5 chemical-shift based assignments, quality = 0.991, support = 3.43, residual support = 52.4: O T HB3 TYR 100 - HB2 TYR 100 1.75 +/- 0.00 99.111% * 99.8306% (0.99 10.0 10.00 3.43 52.41) = 100.000% kept HB2 ASP- 83 - HB2 TYR 100 21.15 +/- 6.26 0.267% * 0.0652% (0.65 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 54 - HB2 TYR 100 27.42 +/- 9.20 0.215% * 0.0414% (0.41 1.0 1.00 0.02 0.02) = 0.000% HD3 ARG+ 74 - HB2 TYR 100 29.55 +/-10.82 0.314% * 0.0176% (0.18 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 33 - HB2 TYR 100 23.55 +/- 7.25 0.093% * 0.0452% (0.45 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 851 (4.54, 2.88, 38.95 ppm): 7 chemical-shift based assignments, quality = 0.997, support = 4.73, residual support = 52.4: O T HA TYR 100 - HB3 TYR 100 2.99 +/- 0.15 91.693% * 98.1645% (1.00 10.0 10.00 4.73 52.41) = 99.972% kept T HA SER 45 - HB3 TYR 100 20.36 +/- 7.57 1.843% * 0.7519% (0.76 1.0 10.00 0.02 0.02) = 0.015% T HA PHE 91 - HB3 TYR 100 18.15 +/- 3.44 1.006% * 0.7878% (0.80 1.0 10.00 0.02 0.02) = 0.009% HA LYS+ 20 - HB3 TYR 100 25.45 +/- 8.43 2.376% * 0.0714% (0.73 1.0 1.00 0.02 0.02) = 0.002% HA PRO 23 - HB3 TYR 100 28.35 +/- 9.46 1.859% * 0.0441% (0.45 1.0 1.00 0.02 0.02) = 0.001% HA THR 41 - HB3 TYR 100 23.83 +/- 7.50 0.592% * 0.0949% (0.97 1.0 1.00 0.02 0.02) = 0.001% HB THR 10 - HB3 TYR 100 21.91 +/- 6.07 0.631% * 0.0853% (0.87 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 852 (4.54, 3.00, 38.95 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 4.26, residual support = 52.4: O T HA TYR 100 - HB2 TYR 100 2.76 +/- 0.16 93.895% * 98.1645% (1.00 10.0 10.00 4.26 52.41) = 99.983% kept T HA SER 45 - HB2 TYR 100 20.47 +/- 7.53 1.092% * 0.7519% (0.76 1.0 10.00 0.02 0.02) = 0.009% T HA PHE 91 - HB2 TYR 100 18.67 +/- 3.31 0.590% * 0.7878% (0.80 1.0 10.00 0.02 0.02) = 0.005% HA PRO 23 - HB2 TYR 100 28.35 +/- 9.60 2.513% * 0.0441% (0.45 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 20 - HB2 TYR 100 25.62 +/- 8.28 1.084% * 0.0714% (0.73 1.0 1.00 0.02 0.02) = 0.001% HB THR 10 - HB2 TYR 100 22.18 +/- 6.13 0.442% * 0.0853% (0.87 1.0 1.00 0.02 0.02) = 0.000% HA THR 41 - HB2 TYR 100 23.93 +/- 7.38 0.384% * 0.0949% (0.97 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 853 (4.42, 4.42, 59.02 ppm): 2 diagonal assignments: * HA TYR 107 - HA TYR 107 (1.00) kept HA SER 113 - HA SER 113 (0.56) kept Peak 854 (3.06, 4.42, 59.02 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 51.2: O T HB2 TYR 107 - HA TYR 107 2.90 +/- 0.04 98.024% * 98.5922% (1.00 10.0 10.00 4.26 51.20) = 99.996% kept T HB2 ASN 12 - HA TYR 107 32.52 +/-10.12 0.585% * 0.3363% (0.34 1.0 10.00 0.02 0.02) = 0.002% T HB2 TYR 107 - HA SER 113 20.82 +/- 1.45 0.282% * 0.5714% (0.58 1.0 10.00 0.02 0.02) = 0.002% HD2 ARG+ 47 - HA TYR 107 31.92 +/-10.03 0.362% * 0.0558% (0.57 1.0 1.00 0.02 0.02) = 0.000% T HB2 ASN 12 - HA SER 113 46.57 +/-13.69 0.093% * 0.1949% (0.20 1.0 10.00 0.02 0.02) = 0.000% HE2 LYS+ 34 - HA TYR 107 34.03 +/-12.35 0.198% * 0.0855% (0.87 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 34 - HA SER 113 47.85 +/-16.51 0.200% * 0.0496% (0.50 1.0 1.00 0.02 0.02) = 0.000% HB2 PHE 91 - HA TYR 107 32.05 +/- 6.62 0.138% * 0.0519% (0.53 1.0 1.00 0.02 0.02) = 0.000% HD2 ARG+ 47 - HA SER 113 46.67 +/-13.55 0.068% * 0.0323% (0.33 1.0 1.00 0.02 0.02) = 0.000% HB2 PHE 91 - HA SER 113 46.23 +/-10.84 0.049% * 0.0301% (0.30 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 855 (2.94, 4.42, 59.02 ppm): 24 chemical-shift based assignments, quality = 0.991, support = 4.26, residual support = 51.2: O T HB3 TYR 107 - HA TYR 107 2.94 +/- 0.03 88.814% * 98.0227% (0.99 10.0 10.00 4.26 51.20) = 99.988% kept HE3 LYS+ 58 - HA TYR 107 36.17 +/-12.56 5.988% * 0.0936% (0.95 1.0 1.00 0.02 0.02) = 0.006% T HB3 TYR 107 - HA SER 113 19.99 +/- 1.06 0.292% * 0.5681% (0.57 1.0 10.00 0.02 0.02) = 0.002% HB2 ASP- 55 - HA TYR 107 36.87 +/-11.88 0.542% * 0.0792% (0.80 1.0 1.00 0.02 0.02) = 0.000% HB2 PHE 51 - HA TYR 107 35.36 +/-11.07 0.384% * 0.0987% (1.00 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 33 - HA TYR 107 33.80 +/-12.37 0.358% * 0.0936% (0.95 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 33 - HA SER 113 47.09 +/-16.62 0.511% * 0.0542% (0.55 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 33 - HA TYR 107 33.25 +/-12.34 0.245% * 0.0936% (0.95 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 33 - HA SER 113 47.91 +/-16.64 0.378% * 0.0542% (0.55 1.0 1.00 0.02 0.02) = 0.000% T HB3 PHE 16 - HA SER 113 47.95 +/-15.20 0.140% * 0.1429% (0.14 1.0 10.00 0.02 0.02) = 0.000% T HB2 ASP- 63 - HA SER 113 49.23 +/-16.04 0.186% * 0.1004% (0.10 1.0 10.00 0.02 0.02) = 0.000% T HB2 ASP- 30 - HA SER 113 49.12 +/-17.03 0.157% * 0.1004% (0.10 1.0 10.00 0.02 0.02) = 0.000% T HB2 ASP- 70 - HA SER 113 51.50 +/-17.15 0.137% * 0.1004% (0.10 1.0 10.00 0.02 0.02) = 0.000% HG2 MET 26 - HA TYR 107 36.70 +/-12.27 0.134% * 0.0887% (0.90 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 16 - HA TYR 107 34.98 +/-10.43 0.378% * 0.0247% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 70 - HA TYR 107 37.95 +/-12.95 0.444% * 0.0173% (0.18 1.0 1.00 0.02 0.02) = 0.000% HG2 MET 26 - HA SER 113 50.13 +/-16.94 0.105% * 0.0514% (0.52 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 58 - HA SER 113 50.41 +/-15.74 0.097% * 0.0542% (0.55 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 63 - HA TYR 107 35.40 +/-11.17 0.242% * 0.0173% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB2 PHE 51 - HA SER 113 49.61 +/-14.90 0.073% * 0.0572% (0.58 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 55 - HA SER 113 51.01 +/-14.84 0.062% * 0.0459% (0.46 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 30 - HA TYR 107 35.60 +/-12.42 0.144% * 0.0173% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 91 - HA TYR 107 31.99 +/- 6.88 0.141% * 0.0153% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 91 - HA SER 113 46.36 +/-10.96 0.047% * 0.0088% (0.09 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 856 (2.95, 2.95, 38.63 ppm): 1 diagonal assignment: * HB3 TYR 107 - HB3 TYR 107 (0.98) kept Peak 857 (3.06, 3.06, 38.63 ppm): 2 diagonal assignments: * HB2 TYR 107 - HB2 TYR 107 (0.92) kept HB2 ASN 12 - HB2 ASN 12 (0.12) kept Peak 858 (3.06, 2.95, 38.63 ppm): 5 chemical-shift based assignments, quality = 0.91, support = 3.0, residual support = 51.2: O T HB2 TYR 107 - HB3 TYR 107 1.75 +/- 0.00 99.631% * 99.1176% (0.91 10.0 10.00 3.00 51.20) = 99.999% kept T HB2 ASN 12 - HB3 TYR 107 32.49 +/-10.09 0.191% * 0.6079% (0.56 1.0 10.00 0.02 0.02) = 0.001% HD2 ARG+ 47 - HB3 TYR 107 31.87 +/-10.16 0.092% * 0.0860% (0.79 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 34 - HB3 TYR 107 33.94 +/-12.75 0.054% * 0.1064% (0.98 1.0 1.00 0.02 0.02) = 0.000% HB2 PHE 91 - HB3 TYR 107 32.08 +/- 6.46 0.033% * 0.0821% (0.75 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 859 (2.95, 3.06, 38.63 ppm): 18 chemical-shift based assignments, quality = 0.951, support = 3.0, residual support = 51.2: O T HB3 TYR 107 - HB2 TYR 107 1.75 +/- 0.00 97.164% * 98.7599% (0.95 10.0 10.00 3.00 51.20) = 99.998% kept T HB3 TYR 107 - HB2 ASN 12 32.49 +/-10.09 0.186% * 0.2587% (0.25 1.0 10.00 0.02 0.02) = 0.001% T HB3 PHE 91 - HB2 ASN 12 9.98 +/- 2.10 0.806% * 0.0577% (0.06 1.0 10.00 0.02 0.02) = 0.000% HE3 LYS+ 58 - HB2 TYR 107 35.51 +/-12.19 0.339% * 0.0859% (0.83 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 33 - HB2 TYR 107 32.88 +/-12.85 0.168% * 0.0859% (0.83 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 33 - HB2 TYR 107 32.32 +/-12.80 0.101% * 0.0859% (0.83 1.0 1.00 0.02 0.02) = 0.000% T HB3 PHE 91 - HB2 TYR 107 31.53 +/- 6.51 0.038% * 0.2204% (0.21 1.0 10.00 0.02 0.02) = 0.000% HB2 ASP- 55 - HB2 TYR 107 36.27 +/-11.60 0.076% * 0.0888% (0.86 1.0 1.00 0.02 0.02) = 0.000% HB2 PHE 51 - HB2 ASN 12 14.69 +/- 2.05 0.201% * 0.0257% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB2 PHE 51 - HB2 TYR 107 34.75 +/-10.74 0.052% * 0.0981% (0.95 1.0 1.00 0.02 0.02) = 0.000% HG2 MET 26 - HB2 TYR 107 35.88 +/-12.42 0.034% * 0.0955% (0.92 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 33 - HB2 ASN 12 17.06 +/- 2.04 0.122% * 0.0225% (0.22 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 33 - HB2 ASN 12 17.10 +/- 1.63 0.117% * 0.0225% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 55 - HB2 ASN 12 18.20 +/- 1.90 0.098% * 0.0233% (0.22 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 58 - HB2 ASN 12 20.38 +/- 2.04 0.069% * 0.0225% (0.22 1.0 1.00 0.02 0.02) = 0.000% HG2 MET 26 - HB2 ASN 12 21.88 +/- 2.95 0.059% * 0.0250% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 16 - HB2 ASN 12 12.11 +/- 0.98 0.316% * 0.0045% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 16 - HB2 TYR 107 34.53 +/- 9.81 0.055% * 0.0173% (0.17 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 860 (4.42, 3.06, 38.63 ppm): 18 chemical-shift based assignments, quality = 0.935, support = 4.26, residual support = 51.2: O T HA TYR 107 - HB2 TYR 107 2.90 +/- 0.04 91.340% * 97.9555% (0.93 10.0 10.00 4.26 51.20) = 99.991% kept T HA SER 113 - HB2 TYR 107 20.82 +/- 1.45 0.263% * 0.9971% (0.95 1.0 10.00 0.02 0.02) = 0.003% HA SER 103 - HB2 TYR 107 12.84 +/- 1.61 1.448% * 0.0990% (0.95 1.0 1.00 0.02 0.02) = 0.002% T HA TYR 107 - HB2 ASN 12 32.52 +/-10.12 0.545% * 0.2566% (0.24 1.0 10.00 0.02 0.02) = 0.002% HB THR 42 - HB2 TYR 107 31.89 +/-13.13 0.740% * 0.0945% (0.90 1.0 1.00 0.02 0.02) = 0.001% HB THR 42 - HB2 ASN 12 12.86 +/- 1.63 1.242% * 0.0248% (0.24 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 59 - HB2 TYR 107 33.77 +/-10.81 0.382% * 0.0686% (0.65 1.0 1.00 0.02 0.02) = 0.000% T HA SER 113 - HB2 ASN 12 46.57 +/-13.69 0.087% * 0.2612% (0.25 1.0 10.00 0.02 0.02) = 0.000% HA GLN 56 - HB2 TYR 107 35.52 +/-10.75 0.266% * 0.0646% (0.62 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 70 - HB2 TYR 107 37.49 +/-13.67 0.744% * 0.0175% (0.17 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 59 - HB2 ASN 12 16.71 +/- 2.55 0.617% * 0.0180% (0.17 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 30 - HB2 TYR 107 34.40 +/-12.36 0.259% * 0.0411% (0.39 1.0 1.00 0.02 0.02) = 0.000% HA GLN 56 - HB2 ASN 12 17.20 +/- 2.28 0.549% * 0.0169% (0.16 1.0 1.00 0.02 0.02) = 0.000% HA SER 103 - HB2 ASN 12 25.80 +/- 6.27 0.330% * 0.0260% (0.25 1.0 1.00 0.02 0.02) = 0.000% HA TYR 77 - HB2 TYR 107 36.16 +/-12.03 0.155% * 0.0341% (0.33 1.0 1.00 0.02 0.02) = 0.000% HA TYR 77 - HB2 ASN 12 17.43 +/- 1.97 0.492% * 0.0089% (0.09 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 30 - HB2 ASN 12 19.52 +/- 2.41 0.373% * 0.0108% (0.10 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 70 - HB2 ASN 12 24.98 +/- 2.77 0.169% * 0.0046% (0.04 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 861 (4.42, 2.95, 38.63 ppm): 9 chemical-shift based assignments, quality = 0.966, support = 4.26, residual support = 51.2: O T HA TYR 107 - HB3 TYR 107 2.94 +/- 0.03 95.674% * 98.4184% (0.97 10.0 10.00 4.26 51.20) = 99.992% kept T HA SER 113 - HB3 TYR 107 19.99 +/- 1.06 0.315% * 1.0018% (0.98 1.0 10.00 0.02 0.02) = 0.003% T HA ASP- 70 - HB3 TYR 107 38.05 +/-14.04 0.930% * 0.1758% (0.17 1.0 10.00 0.02 0.02) = 0.002% HA SER 103 - HB3 TYR 107 13.63 +/- 1.60 1.267% * 0.0995% (0.98 1.0 1.00 0.02 0.02) = 0.001% HB THR 42 - HB3 TYR 107 32.52 +/-13.31 0.693% * 0.0950% (0.93 1.0 1.00 0.02 0.02) = 0.001% HA1 GLY 59 - HB3 TYR 107 34.36 +/-11.06 0.392% * 0.0690% (0.68 1.0 1.00 0.02 0.02) = 0.000% HA GLN 56 - HB3 TYR 107 36.01 +/-11.04 0.306% * 0.0650% (0.64 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 30 - HB3 TYR 107 35.07 +/-12.62 0.238% * 0.0413% (0.41 1.0 1.00 0.02 0.02) = 0.000% HA TYR 77 - HB3 TYR 107 36.70 +/-12.31 0.184% * 0.0342% (0.34 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 862 (1.89, 1.89, 36.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HG3 GLU- 3 - HG3 GLU- 3 Peak unassigned. Peak 863 (2.19, 2.19, 36.37 ppm): 6 diagonal assignments: HG3 GLU- 3 - HG3 GLU- 3 (0.95) kept * HG2 GLU- 3 - HG2 GLU- 3 (0.95) kept QG GLU- 89 - QG GLU- 89 (0.78) kept QG GLU- 101 - QG GLU- 101 (0.74) kept QG GLU- 98 - QG GLU- 98 (0.52) kept HG3 GLU- 19 - HG3 GLU- 19 (0.17) kept Peak 864 (2.19, 1.89, 36.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 865 (4.22, 1.89, 36.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 866 (4.22, 2.19, 36.37 ppm): 72 chemical-shift based assignments, quality = 0.686, support = 3.34, residual support = 29.3: O T HA GLU- 101 - QG GLU- 101 2.47 +/- 0.51 28.565% * 19.6441% (0.48 10.0 10.00 2.95 16.54) = 37.713% kept O T HA GLU- 3 - HG3 GLU- 3 3.46 +/- 0.70 13.542% * 33.5040% (0.82 10.0 10.00 3.49 37.94) = 30.494% kept O T HA GLU- 3 - HG2 GLU- 3 3.31 +/- 0.40 13.000% * 33.5040% (0.82 10.0 10.00 3.77 37.94) = 29.273% kept HA THR 2 - HG2 GLU- 3 4.78 +/- 1.11 6.241% * 2.0441% (0.32 1.0 1.00 3.10 19.84) = 0.857% kept HA LYS+ 99 - QG GLU- 98 5.09 +/- 0.73 4.341% * 2.2761% (0.57 1.0 1.00 1.97 5.77) = 0.664% kept HA THR 2 - HG3 GLU- 3 5.45 +/- 0.81 3.719% * 2.0441% (0.32 1.0 1.00 3.10 19.84) = 0.511% kept HB THR 2 - HG2 GLU- 3 6.76 +/- 0.80 1.675% * 2.0344% (0.82 1.0 1.00 1.21 19.84) = 0.229% kept HB THR 2 - HG3 GLU- 3 7.40 +/- 0.97 1.226% * 1.9462% (0.82 1.0 1.00 1.16 19.84) = 0.160% kept T HA MET 26 - HG2 GLU- 3 7.69 +/- 2.29 4.038% * 0.0963% (0.24 1.0 10.00 0.02 0.02) = 0.026% T HA MET 26 - HG3 GLU- 3 7.76 +/- 2.13 2.248% * 0.0963% (0.24 1.0 10.00 0.02 0.02) = 0.015% T HA GLU- 101 - QG GLU- 98 7.40 +/- 0.94 1.303% * 0.1506% (0.37 1.0 10.00 0.02 0.02) = 0.013% HA LYS+ 92 - QG GLU- 98 12.04 +/- 3.38 6.059% * 0.0231% (0.57 1.0 1.00 0.02 0.02) = 0.009% T HA GLU- 101 - HG3 GLU- 3 33.45 +/-11.00 0.403% * 0.2187% (0.54 1.0 10.00 0.02 0.02) = 0.006% T HA GLU- 3 - QG GLU- 101 29.00 +/- 9.67 0.261% * 0.3010% (0.74 1.0 10.00 0.02 0.02) = 0.005% T HA GLU- 101 - HG2 GLU- 3 33.58 +/-10.96 0.328% * 0.2187% (0.54 1.0 10.00 0.02 0.02) = 0.005% HA LYS+ 99 - QG GLU- 101 7.38 +/- 0.71 1.152% * 0.0301% (0.74 1.0 1.00 0.02 0.02) = 0.002% T HA GLU- 101 - QG GLU- 89 20.34 +/- 5.02 0.178% * 0.1810% (0.45 1.0 10.00 0.02 0.02) = 0.002% HB THR 85 - QG GLU- 101 20.27 +/- 7.87 0.869% * 0.0346% (0.85 1.0 1.00 0.02 0.02) = 0.002% HA LYS+ 92 - QG GLU- 89 8.90 +/- 1.53 1.051% * 0.0277% (0.68 1.0 1.00 0.02 0.02) = 0.002% HB THR 85 - QG GLU- 89 10.14 +/- 1.63 0.597% * 0.0319% (0.78 1.0 1.00 0.02 0.02) = 0.001% T HA MET 26 - QG GLU- 101 27.60 +/- 8.82 0.171% * 0.0865% (0.21 1.0 10.00 0.02 0.02) = 0.001% T HA GLU- 3 - QG GLU- 98 28.51 +/- 8.19 0.050% * 0.2308% (0.57 1.0 10.00 0.02 0.02) = 0.001% T HA GLU- 3 - QG GLU- 89 24.81 +/- 1.72 0.033% * 0.2774% (0.68 1.0 10.00 0.02 0.02) = 0.001% T HA GLU- 3 - HG3 GLU- 19 16.92 +/- 1.76 0.116% * 0.0637% (0.16 1.0 10.00 0.02 0.02) = 0.000% HA GLU- 94 - QG GLU- 98 9.52 +/- 1.98 1.071% * 0.0066% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB THR 85 - QG GLU- 98 18.91 +/- 5.87 0.222% * 0.0265% (0.65 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - QG GLU- 89 17.83 +/- 3.98 0.188% * 0.0277% (0.68 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 76 - QG GLU- 98 24.56 +/- 9.04 0.537% * 0.0082% (0.20 1.0 1.00 0.02 0.02) = 0.000% HA THR 85 - QG GLU- 89 9.27 +/- 2.05 0.987% * 0.0043% (0.11 1.0 1.00 0.02 0.02) = 0.000% T HA GLU- 101 - HG3 GLU- 19 28.41 +/- 9.17 0.094% * 0.0416% (0.10 1.0 10.00 0.02 0.02) = 0.000% HA LYS+ 92 - QG GLU- 101 17.28 +/- 3.14 0.120% * 0.0301% (0.74 1.0 1.00 0.02 0.02) = 0.000% T HA MET 26 - QG GLU- 98 26.92 +/- 7.64 0.054% * 0.0664% (0.16 1.0 10.00 0.02 0.02) = 0.000% HA THR 85 - QG GLU- 101 19.91 +/- 8.14 0.751% * 0.0047% (0.12 1.0 1.00 0.02 0.02) = 0.000% T HA MET 26 - QG GLU- 89 23.51 +/- 1.98 0.042% * 0.0797% (0.20 1.0 10.00 0.02 0.02) = 0.000% HA LYS+ 99 - HG2 GLU- 3 32.55 +/- 9.39 0.098% * 0.0335% (0.82 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HG3 GLU- 3 32.44 +/- 9.24 0.097% * 0.0335% (0.82 1.0 1.00 0.02 0.02) = 0.000% HB THR 2 - QG GLU- 101 30.54 +/-10.07 0.102% * 0.0301% (0.74 1.0 1.00 0.02 0.02) = 0.000% T HA MET 26 - HG3 GLU- 19 19.19 +/- 2.73 0.137% * 0.0183% (0.05 1.0 10.00 0.02 0.02) = 0.000% HA1 GLY 76 - QG GLU- 101 26.05 +/- 9.55 0.233% * 0.0107% (0.26 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 76 - HG3 GLU- 19 9.58 +/- 2.48 1.041% * 0.0023% (0.06 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 94 - QG GLU- 89 13.38 +/- 1.80 0.278% * 0.0080% (0.20 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 76 - HG2 GLU- 3 14.69 +/- 1.38 0.179% * 0.0119% (0.29 1.0 1.00 0.02 0.02) = 0.000% HA ALA 116 - HG3 GLU- 3 60.33 +/-21.15 0.050% * 0.0365% (0.90 1.0 1.00 0.02 0.02) = 0.000% HA THR 2 - QG GLU- 101 30.40 +/-10.08 0.150% * 0.0118% (0.29 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 76 - HG3 GLU- 3 15.19 +/- 1.46 0.145% * 0.0119% (0.29 1.0 1.00 0.02 0.02) = 0.000% HA ALA 116 - HG2 GLU- 3 60.39 +/-21.07 0.037% * 0.0365% (0.90 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 94 - QG GLU- 101 15.87 +/- 2.00 0.154% * 0.0087% (0.21 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HG3 GLU- 19 26.46 +/- 8.88 0.206% * 0.0064% (0.16 1.0 1.00 0.02 0.02) = 0.000% HA THR 85 - QG GLU- 98 18.20 +/- 6.28 0.361% * 0.0036% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB THR 2 - QG GLU- 98 29.90 +/- 8.72 0.045% * 0.0231% (0.57 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 92 - HG3 GLU- 19 21.35 +/- 6.06 0.157% * 0.0064% (0.16 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 94 - HG3 GLU- 19 23.95 +/- 9.07 0.545% * 0.0018% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 76 - QG GLU- 89 18.51 +/- 1.76 0.084% * 0.0099% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB THR 2 - QG GLU- 89 26.18 +/- 1.55 0.029% * 0.0277% (0.68 1.0 1.00 0.02 0.02) = 0.000% HB THR 85 - HG2 GLU- 3 31.04 +/- 3.01 0.018% * 0.0385% (0.95 1.0 1.00 0.02 0.02) = 0.000% HB THR 85 - HG3 GLU- 3 31.08 +/- 2.98 0.018% * 0.0385% (0.95 1.0 1.00 0.02 0.02) = 0.000% HB THR 2 - HG3 GLU- 19 17.15 +/- 2.11 0.107% * 0.0064% (0.16 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 92 - HG2 GLU- 3 31.38 +/- 3.99 0.020% * 0.0335% (0.82 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 92 - HG3 GLU- 3 31.43 +/- 3.74 0.019% * 0.0335% (0.82 1.0 1.00 0.02 0.02) = 0.000% HA THR 2 - QG GLU- 98 29.84 +/- 8.70 0.046% * 0.0091% (0.22 1.0 1.00 0.02 0.02) = 0.000% HA ALA 116 - QG GLU- 89 49.45 +/-13.57 0.014% * 0.0302% (0.74 1.0 1.00 0.02 0.02) = 0.000% HA ALA 116 - HG3 GLU- 19 57.44 +/-19.71 0.058% * 0.0069% (0.17 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 94 - HG2 GLU- 3 32.76 +/- 7.55 0.036% * 0.0096% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB THR 85 - HG3 GLU- 19 23.14 +/- 3.59 0.047% * 0.0073% (0.18 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 94 - HG3 GLU- 3 32.75 +/- 7.23 0.034% * 0.0096% (0.24 1.0 1.00 0.02 0.02) = 0.000% HA THR 2 - QG GLU- 89 25.81 +/- 1.45 0.029% * 0.0109% (0.27 1.0 1.00 0.02 0.02) = 0.000% HA THR 2 - HG3 GLU- 19 16.24 +/- 1.25 0.109% * 0.0025% (0.06 1.0 1.00 0.02 0.02) = 0.000% HA ALA 116 - QG GLU- 101 41.24 +/- 3.71 0.007% * 0.0328% (0.81 1.0 1.00 0.02 0.02) = 0.000% HA ALA 116 - QG GLU- 98 43.98 +/- 5.66 0.006% * 0.0252% (0.62 1.0 1.00 0.02 0.02) = 0.000% HA THR 85 - HG2 GLU- 3 31.78 +/- 2.84 0.016% * 0.0052% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA THR 85 - HG3 GLU- 3 31.84 +/- 2.87 0.016% * 0.0052% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA THR 85 - HG3 GLU- 19 23.49 +/- 3.48 0.040% * 0.0010% (0.02 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 867 (1.79, 1.79, 30.54 ppm): 1 diagonal assignment: * QB GLU- 3 - QB GLU- 3 (0.98) kept Peak 868 (4.94, 4.94, 56.10 ppm): 1 diagonal assignment: * HA GLU- 19 - HA GLU- 19 (0.73) kept Peak 869 (1.81, 4.94, 56.10 ppm): 8 chemical-shift based assignments, quality = 0.512, support = 0.02, residual support = 0.133: HG LEU 35 - HA GLU- 19 12.23 +/- 4.02 17.259% * 20.4862% (0.66 0.02 0.02) = 31.855% kept HB2 LEU 35 - HA GLU- 19 12.71 +/- 3.74 11.404% * 20.4862% (0.66 0.02 0.02) = 21.048% kept QG2 THR 10 - HA GLU- 19 7.47 +/- 1.57 38.494% * 4.7338% (0.15 0.02 0.71) = 16.418% kept HB3 MET 46 - HA GLU- 19 14.78 +/- 1.56 5.714% * 23.6697% (0.76 0.02 0.02) = 12.186% kept HB2 LEU 50 - HA GLU- 19 11.41 +/- 2.25 12.539% * 7.5700% (0.24 0.02 0.02) = 8.552% kept HG2 LYS+ 32 - HA GLU- 19 15.76 +/- 2.56 4.678% * 10.0831% (0.32 0.02 0.02) = 4.250% kept HB3 LYS+ 58 - HA GLU- 19 15.68 +/- 2.03 4.418% * 7.5106% (0.24 0.02 0.02) = 2.989% kept QB GLU- 3 - HA GLU- 19 15.14 +/- 1.11 5.494% * 5.4604% (0.18 0.02 0.02) = 2.703% kept Distance limit 4.37 A violated in 16 structures by 2.53 A, eliminated. Peak unassigned. Peak 870 (1.93, 4.94, 56.10 ppm): 7 chemical-shift based assignments, quality = 0.785, support = 4.89, residual support = 108.1: O T HB3 GLU- 19 - HA GLU- 19 2.77 +/- 0.29 86.810% * 99.2350% (0.79 10.0 10.00 4.90 108.16) = 99.942% kept T QB GLU- 94 - HA GLU- 19 19.76 +/- 8.21 9.187% * 0.5233% (0.41 1.0 10.00 0.02 0.02) = 0.056% HB2 LEU 71 - HA GLU- 19 15.68 +/- 2.65 1.367% * 0.0831% (0.66 1.0 1.00 0.02 0.02) = 0.001% HB3 GLN 56 - HA GLU- 19 16.78 +/- 2.00 0.505% * 0.0760% (0.60 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 33 - HA GLU- 19 15.83 +/- 2.36 0.992% * 0.0221% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 66 - HA GLU- 19 20.08 +/- 2.82 0.475% * 0.0409% (0.32 1.0 1.00 0.02 0.02) = 0.000% HB2 MET 46 - HA GLU- 19 15.06 +/- 2.10 0.664% * 0.0197% (0.16 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 871 (2.00, 4.94, 56.10 ppm): 12 chemical-shift based assignments, quality = 0.787, support = 4.89, residual support = 108.0: O T HB2 GLU- 19 - HA GLU- 19 2.51 +/- 0.08 71.564% * 96.1110% (0.79 10.0 10.00 4.90 108.16) = 99.806% kept HB ILE 9 - HA GLU- 19 7.24 +/- 1.73 4.429% * 2.7914% (0.71 1.0 1.00 0.65 0.02) = 0.179% kept HB ILE 79 - HA GLU- 19 7.24 +/- 2.29 15.964% * 0.0190% (0.16 1.0 1.00 0.02 0.02) = 0.004% T HG3 MET 46 - HA GLU- 19 14.77 +/- 1.97 0.399% * 0.6602% (0.54 1.0 10.00 0.02 0.02) = 0.004% HG2 PRO 17 - HA GLU- 19 7.25 +/- 0.76 3.351% * 0.0583% (0.48 1.0 1.00 0.02 0.02) = 0.003% HB3 MET 26 - HA GLU- 19 16.35 +/- 2.94 1.216% * 0.0942% (0.77 1.0 1.00 0.02 0.02) = 0.002% HB3 LYS+ 34 - HA GLU- 19 11.98 +/- 2.07 1.124% * 0.0735% (0.60 1.0 1.00 0.02 0.02) = 0.001% QG MET 102 - HA GLU- 19 25.79 +/- 8.29 0.292% * 0.0928% (0.76 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 60 - HA GLU- 19 18.82 +/- 3.03 0.458% * 0.0468% (0.38 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 99 - HA GLU- 19 22.15 +/- 7.48 0.666% * 0.0190% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 33 - HA GLU- 19 15.07 +/- 2.10 0.433% * 0.0190% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HA GLU- 19 50.92 +/-17.07 0.104% * 0.0148% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 872 (2.27, 4.94, 56.10 ppm): 4 chemical-shift based assignments, quality = 0.786, support = 5.23, residual support = 107.7: O T HG2 GLU- 19 - HA GLU- 19 3.11 +/- 0.45 89.552% * 95.0646% (0.79 10.0 10.00 5.25 108.16) = 99.584% kept HB3 TYR 22 - HA GLU- 19 8.79 +/- 1.37 7.373% * 4.7940% (0.68 1.0 1.00 1.16 0.02) = 0.413% kept HB2 GLN 49 - HA GLU- 19 12.93 +/- 2.34 2.407% * 0.0653% (0.54 1.0 1.00 0.02 0.02) = 0.002% HB VAL 84 - HA GLU- 19 18.71 +/- 3.21 0.668% * 0.0761% (0.63 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 873 (2.18, 4.94, 56.10 ppm): 12 chemical-shift based assignments, quality = 0.779, support = 4.89, residual support = 108.1: O T HG3 GLU- 19 - HA GLU- 19 3.31 +/- 0.62 72.851% * 96.2825% (0.78 10.0 10.00 4.89 108.16) = 99.902% kept T HB ILE 48 - HA GLU- 19 13.83 +/- 3.44 7.898% * 0.4355% (0.35 1.0 10.00 0.02 0.02) = 0.049% T QG GLU- 101 - HA GLU- 19 24.27 +/- 7.51 0.671% * 0.9693% (0.79 1.0 10.00 0.02 0.02) = 0.009% T HG3 GLU- 3 - HA GLU- 19 16.80 +/- 1.21 0.732% * 0.8712% (0.71 1.0 10.00 0.02 0.02) = 0.009% T HG2 GLU- 3 - HA GLU- 19 16.57 +/- 1.18 0.722% * 0.8712% (0.71 1.0 10.00 0.02 0.02) = 0.009% HB2 LEU 68 - HA GLU- 19 12.84 +/- 2.21 4.263% * 0.0963% (0.78 1.0 1.00 0.02 0.02) = 0.006% HG LEU 68 - HA GLU- 19 12.61 +/- 2.51 3.213% * 0.0919% (0.74 1.0 1.00 0.02 0.02) = 0.004% QG GLU- 98 - HA GLU- 19 22.20 +/- 8.48 2.891% * 0.0952% (0.77 1.0 1.00 0.02 0.02) = 0.004% HB2 MET 26 - HA GLU- 19 15.50 +/- 2.32 2.697% * 0.0919% (0.74 1.0 1.00 0.02 0.02) = 0.004% QG GLU- 89 - HA GLU- 19 14.44 +/- 1.78 1.411% * 0.0919% (0.74 1.0 1.00 0.02 0.02) = 0.002% HB2 GLU- 36 - HA GLU- 19 15.61 +/- 2.29 1.240% * 0.0667% (0.54 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 36 - HA GLU- 19 15.58 +/- 2.11 1.410% * 0.0365% (0.30 1.0 1.00 0.02 0.02) = 0.001% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 874 (1.93, 1.93, 30.54 ppm): 2 diagonal assignments: * HB3 GLU- 19 - HB3 GLU- 19 (0.95) kept QB GLU- 94 - QB GLU- 94 (0.06) kept Peak 875 (2.00, 2.00, 30.54 ppm): 2 diagonal assignments: * HB2 GLU- 19 - HB2 GLU- 19 (0.95) kept HG3 MET 46 - HG3 MET 46 (0.34) kept Peak 876 (2.27, 2.27, 36.04 ppm): 1 diagonal assignment: * HG2 GLU- 19 - HG2 GLU- 19 (0.98) kept Peak 877 (2.19, 2.19, 36.04 ppm): 4 diagonal assignments: * HG3 GLU- 19 - HG3 GLU- 19 (0.98) kept HG3 GLU- 3 - HG3 GLU- 3 (0.38) kept HG2 GLU- 3 - HG2 GLU- 3 (0.38) kept QG GLU- 101 - QG GLU- 101 (0.19) kept Peak 878 (3.94, 3.94, 61.28 ppm): 1 diagonal assignment: * HA GLU- 36 - HA GLU- 36 (0.73) kept Peak 879 (1.96, 3.94, 61.28 ppm): 6 chemical-shift based assignments, quality = 0.717, support = 6.37, residual support = 154.3: O T HB3 GLU- 36 - HA GLU- 36 2.63 +/- 0.23 77.312% * 97.2775% (0.72 10.0 10.00 6.37 154.43) = 99.898% kept HB2 LYS+ 33 - HA GLU- 36 7.90 +/- 0.70 3.337% * 1.5880% (0.61 1.0 1.00 0.38 3.75) = 0.070% HB2 MET 46 - HA GLU- 36 6.36 +/- 2.63 17.585% * 0.0939% (0.69 1.0 1.00 0.02 0.02) = 0.022% T HG3 PRO 23 - HA GLU- 36 12.71 +/- 1.32 0.744% * 0.9728% (0.72 1.0 10.00 0.02 0.02) = 0.010% HB2 LEU 71 - HA GLU- 36 14.56 +/- 1.87 0.605% * 0.0306% (0.23 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 17 - HA GLU- 36 18.08 +/- 3.87 0.416% * 0.0372% (0.27 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 880 (2.76, 3.94, 61.28 ppm): 4 chemical-shift based assignments, quality = 0.725, support = 6.79, residual support = 154.4: O T HG2 GLU- 36 - HA GLU- 36 3.64 +/- 0.37 93.559% * 99.8564% (0.73 10.0 10.00 6.79 154.43) = 99.997% kept QB ASN 88 - HA GLU- 36 12.28 +/- 3.04 4.319% * 0.0452% (0.33 1.0 1.00 0.02 0.02) = 0.002% HB2 TYR 5 - HA GLU- 36 15.41 +/- 1.16 1.318% * 0.0570% (0.41 1.0 1.00 0.02 0.02) = 0.001% HB2 ASP- 6 - HA GLU- 36 18.30 +/- 2.17 0.804% * 0.0414% (0.30 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.04 A, kept. Peak 881 (2.18, 3.94, 61.28 ppm): 12 chemical-shift based assignments, quality = 0.445, support = 6.25, residual support = 154.4: O T HB2 GLU- 36 - HA GLU- 36 2.44 +/- 0.12 69.622% * 60.6215% (0.47 10.0 10.00 6.31 154.43) = 83.316% kept O T HG3 GLU- 36 - HA GLU- 36 3.73 +/- 0.34 21.925% * 38.5253% (0.30 10.0 10.00 5.99 154.43) = 16.674% kept HB ILE 48 - HA GLU- 36 7.70 +/- 2.48 5.071% * 0.0385% (0.30 1.0 1.00 0.02 0.02) = 0.004% QG GLU- 89 - HA GLU- 36 12.37 +/- 3.11 0.899% * 0.0904% (0.71 1.0 1.00 0.02 0.02) = 0.002% QG GLU- 98 - HA GLU- 36 20.33 +/- 6.46 0.580% * 0.0904% (0.71 1.0 1.00 0.02 0.02) = 0.001% HB2 MET 26 - HA GLU- 36 14.83 +/- 1.86 0.432% * 0.0904% (0.71 1.0 1.00 0.02 0.02) = 0.001% HG LEU 68 - HA GLU- 36 14.59 +/- 1.97 0.374% * 0.0904% (0.71 1.0 1.00 0.02 0.02) = 0.001% HB2 LEU 68 - HA GLU- 36 15.36 +/- 1.41 0.314% * 0.0935% (0.73 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 19 - HA GLU- 36 16.78 +/- 2.96 0.304% * 0.0935% (0.73 1.0 1.00 0.02 0.02) = 0.001% QG GLU- 101 - HA GLU- 36 22.14 +/- 6.60 0.222% * 0.0929% (0.73 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 3 - HA GLU- 36 20.65 +/- 1.98 0.129% * 0.0865% (0.68 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 3 - HA GLU- 36 20.68 +/- 1.87 0.127% * 0.0865% (0.68 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 882 (2.76, 2.76, 37.66 ppm): 1 diagonal assignment: * HG2 GLU- 36 - HG2 GLU- 36 (0.98) kept Peak 883 (2.20, 2.20, 37.66 ppm): 1 diagonal assignment: * HG3 GLU- 36 - HG3 GLU- 36 (0.98) kept Peak 884 (2.21, 2.76, 37.66 ppm): 13 chemical-shift based assignments, quality = 0.977, support = 5.9, residual support = 154.4: O T HG3 GLU- 36 - HG2 GLU- 36 1.75 +/- 0.00 96.871% * 99.4259% (0.98 10.0 10.00 5.90 154.43) = 99.998% kept HG2 GLN 49 - HG2 GLU- 36 10.87 +/- 2.23 0.950% * 0.0564% (0.55 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 23 - HG2 GLU- 36 11.25 +/- 1.49 0.431% * 0.0798% (0.78 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 89 - HG2 GLU- 36 13.24 +/- 1.49 0.260% * 0.0524% (0.52 1.0 1.00 0.02 0.02) = 0.000% HG LEU 68 - HG2 GLU- 36 13.79 +/- 2.11 0.243% * 0.0524% (0.52 1.0 1.00 0.02 0.02) = 0.000% HB2 MET 26 - HG2 GLU- 36 13.54 +/- 1.36 0.231% * 0.0524% (0.52 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 68 - HG2 GLU- 36 14.63 +/- 1.54 0.185% * 0.0410% (0.40 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 19 - HG2 GLU- 36 16.68 +/- 2.33 0.169% * 0.0410% (0.40 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 98 - HG2 GLU- 36 20.40 +/- 6.01 0.199% * 0.0248% (0.24 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 3 - HG2 GLU- 36 19.46 +/- 2.02 0.079% * 0.0604% (0.59 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 3 - HG2 GLU- 36 19.53 +/- 1.93 0.077% * 0.0604% (0.59 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 101 - HG2 GLU- 36 21.94 +/- 6.53 0.137% * 0.0308% (0.30 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 94 - HG2 GLU- 36 19.11 +/- 5.35 0.169% * 0.0222% (0.22 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 885 (1.96, 2.76, 37.66 ppm): 6 chemical-shift based assignments, quality = 0.976, support = 6.29, residual support = 153.6: O T HB3 GLU- 36 - HG2 GLU- 36 2.80 +/- 0.27 77.186% * 96.6122% (0.98 10.0 10.00 6.32 154.43) = 99.427% kept HB2 LYS+ 33 - HG2 GLU- 36 5.36 +/- 0.62 13.450% * 3.1368% (0.88 1.0 1.00 0.72 3.75) = 0.563% kept HB2 MET 46 - HG2 GLU- 36 7.01 +/- 1.46 6.597% * 0.0868% (0.88 1.0 1.00 0.02 0.02) = 0.008% HG3 PRO 23 - HG2 GLU- 36 11.51 +/- 1.28 1.433% * 0.0966% (0.98 1.0 1.00 0.02 0.02) = 0.002% HB2 LEU 71 - HG2 GLU- 36 14.04 +/- 1.77 0.871% * 0.0241% (0.24 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 17 - HG2 GLU- 36 18.55 +/- 3.16 0.463% * 0.0434% (0.44 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 886 (1.96, 2.20, 37.66 ppm): 6 chemical-shift based assignments, quality = 0.976, support = 5.54, residual support = 154.1: O HB3 GLU- 36 - HG3 GLU- 36 2.55 +/- 0.26 77.931% * 97.3715% (0.98 10.0 1.00 5.55 154.43) = 99.769% kept T HB2 MET 46 - HG3 GLU- 36 6.53 +/- 1.68 13.917% * 0.8752% (0.88 1.0 10.00 0.02 0.02) = 0.160% kept HB2 LYS+ 33 - HG3 GLU- 36 6.17 +/- 0.77 6.530% * 0.7115% (0.88 1.0 1.00 0.16 3.75) = 0.061% T HG3 PRO 23 - HG3 GLU- 36 12.52 +/- 1.11 0.741% * 0.9737% (0.98 1.0 10.00 0.02 0.02) = 0.009% HG2 PRO 17 - HG3 GLU- 36 19.20 +/- 3.12 0.367% * 0.0438% (0.44 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG3 GLU- 36 14.74 +/- 1.88 0.514% * 0.0243% (0.24 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 887 (2.76, 2.20, 37.66 ppm): 4 chemical-shift based assignments, quality = 0.979, support = 5.9, residual support = 154.4: O T HG2 GLU- 36 - HG3 GLU- 36 1.75 +/- 0.00 99.407% * 99.8503% (0.98 10.0 10.00 5.90 154.43) = 100.000% kept QB ASN 88 - HG3 GLU- 36 13.07 +/- 2.61 0.370% * 0.0525% (0.52 1.0 1.00 0.02 0.02) = 0.000% HB2 TYR 5 - HG3 GLU- 36 15.77 +/- 0.86 0.141% * 0.0486% (0.48 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 6 - HG3 GLU- 36 18.98 +/- 1.31 0.082% * 0.0486% (0.48 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 888 (3.94, 2.20, 37.66 ppm): 6 chemical-shift based assignments, quality = 0.944, support = 5.98, residual support = 154.1: O T HA GLU- 36 - HG3 GLU- 36 3.73 +/- 0.34 85.325% * 95.1600% (0.95 10.0 10.00 5.99 154.43) = 99.819% kept T HD3 PRO 23 - HG3 GLU- 36 11.78 +/- 0.82 3.043% * 4.5862% (0.40 1.0 10.00 0.23 0.02) = 0.172% kept QA GLY 86 - HG3 GLU- 36 13.39 +/- 2.18 4.646% * 0.0716% (0.71 1.0 1.00 0.02 0.02) = 0.004% QA GLY 87 - HG3 GLU- 36 13.30 +/- 2.12 2.553% * 0.0933% (0.93 1.0 1.00 0.02 0.02) = 0.003% HA LEU 28 - HG3 GLU- 36 11.25 +/- 1.54 3.811% * 0.0519% (0.52 1.0 1.00 0.02 0.02) = 0.002% HA2 GLY 76 - HG3 GLU- 36 19.62 +/- 1.35 0.622% * 0.0370% (0.37 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.13 A, kept. Peak 889 (3.94, 2.76, 37.66 ppm): 6 chemical-shift based assignments, quality = 0.977, support = 6.78, residual support = 154.4: O T HA GLU- 36 - HG2 GLU- 36 3.64 +/- 0.37 82.738% * 99.7170% (0.98 10.0 10.00 6.79 154.43) = 99.987% kept QA GLY 86 - HG2 GLU- 36 13.80 +/- 2.26 6.378% * 0.0606% (0.59 1.0 1.00 0.02 0.02) = 0.005% QA GLY 87 - HG2 GLU- 36 13.57 +/- 2.22 2.798% * 0.0991% (0.97 1.0 1.00 0.02 0.02) = 0.003% HA LEU 28 - HG2 GLU- 36 10.53 +/- 1.33 3.823% * 0.0647% (0.63 1.0 1.00 0.02 0.02) = 0.003% HD3 PRO 23 - HG2 GLU- 36 10.72 +/- 1.07 3.631% * 0.0308% (0.30 1.0 1.00 0.02 0.02) = 0.001% HA2 GLY 76 - HG2 GLU- 36 18.70 +/- 1.54 0.632% * 0.0278% (0.27 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.11 A, kept. Peak 890 (2.17, 2.17, 30.22 ppm): 1 diagonal assignment: * HB2 GLU- 36 - HB2 GLU- 36 (0.91) kept Peak 891 (1.97, 1.97, 30.22 ppm): 1 diagonal assignment: * HB3 GLU- 36 - HB3 GLU- 36 (0.91) kept Peak 892 (2.76, 2.17, 30.22 ppm): 4 chemical-shift based assignments, quality = 0.888, support = 6.32, residual support = 154.4: O HG2 GLU- 36 - HB2 GLU- 36 2.72 +/- 0.21 97.192% * 99.8341% (0.89 10.0 6.32 154.43) = 99.998% kept QB ASN 88 - HB2 GLU- 36 12.40 +/- 2.67 1.982% * 0.0659% (0.59 1.0 0.02 0.02) = 0.001% HB2 TYR 5 - HB2 GLU- 36 15.84 +/- 1.11 0.520% * 0.0382% (0.34 1.0 0.02 0.02) = 0.000% HB2 ASP- 6 - HB2 GLU- 36 19.06 +/- 1.56 0.306% * 0.0618% (0.55 1.0 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 893 (2.76, 1.97, 30.22 ppm): 4 chemical-shift based assignments, quality = 0.888, support = 6.32, residual support = 154.4: O T HG2 GLU- 36 - HB3 GLU- 36 2.80 +/- 0.27 97.391% * 99.8341% (0.89 10.0 10.00 6.32 154.43) = 99.998% kept QB ASN 88 - HB3 GLU- 36 12.43 +/- 2.37 1.781% * 0.0659% (0.59 1.0 1.00 0.02 0.02) = 0.001% HB2 TYR 5 - HB3 GLU- 36 16.54 +/- 0.97 0.512% * 0.0382% (0.34 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 6 - HB3 GLU- 36 19.62 +/- 1.53 0.316% * 0.0618% (0.55 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 894 (3.94, 1.97, 30.22 ppm): 6 chemical-shift based assignments, quality = 0.904, support = 6.37, residual support = 154.4: O T HA GLU- 36 - HB3 GLU- 36 2.63 +/- 0.23 95.220% * 99.4410% (0.90 10.0 10.00 6.37 154.43) = 99.994% kept T HD3 PRO 23 - HB3 GLU- 36 12.53 +/- 0.96 0.973% * 0.3076% (0.28 1.0 10.00 0.02 0.02) = 0.003% QA GLY 87 - HB3 GLU- 36 12.70 +/- 1.91 1.229% * 0.0988% (0.90 1.0 1.00 0.02 0.02) = 0.001% HA LEU 28 - HB3 GLU- 36 12.03 +/- 1.29 1.281% * 0.0645% (0.59 1.0 1.00 0.02 0.02) = 0.001% QA GLY 86 - HB3 GLU- 36 12.70 +/- 1.60 1.050% * 0.0604% (0.55 1.0 1.00 0.02 0.02) = 0.001% HA2 GLY 76 - HB3 GLU- 36 20.15 +/- 1.63 0.247% * 0.0277% (0.25 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 895 (3.94, 2.17, 30.22 ppm): 6 chemical-shift based assignments, quality = 0.904, support = 6.31, residual support = 154.4: O T HA GLU- 36 - HB2 GLU- 36 2.44 +/- 0.12 95.552% * 99.7170% (0.90 10.0 10.00 6.31 154.43) = 99.997% kept QA GLY 87 - HB2 GLU- 36 12.65 +/- 2.25 0.994% * 0.0991% (0.90 1.0 1.00 0.02 0.02) = 0.001% HA LEU 28 - HB2 GLU- 36 11.18 +/- 1.23 1.185% * 0.0647% (0.59 1.0 1.00 0.02 0.02) = 0.001% QA GLY 86 - HB2 GLU- 36 12.82 +/- 1.89 1.032% * 0.0606% (0.55 1.0 1.00 0.02 0.02) = 0.001% HD3 PRO 23 - HB2 GLU- 36 11.87 +/- 1.41 1.023% * 0.0308% (0.28 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 76 - HB2 GLU- 36 19.54 +/- 1.83 0.214% * 0.0278% (0.25 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 896 (1.97, 2.17, 30.22 ppm): 7 chemical-shift based assignments, quality = 0.903, support = 6.46, residual support = 154.3: O T HB3 GLU- 36 - HB2 GLU- 36 1.75 +/- 0.00 89.631% * 97.8845% (0.90 10.0 10.00 6.46 154.43) = 99.947% kept HB2 LYS+ 33 - HB2 GLU- 36 6.68 +/- 1.00 2.320% * 1.7132% (0.86 1.0 1.00 0.37 3.75) = 0.045% HB2 MET 46 - HB2 GLU- 36 6.01 +/- 2.33 7.256% * 0.0819% (0.76 1.0 1.00 0.02 0.02) = 0.007% T HB3 MET 26 - HB2 GLU- 36 15.37 +/- 2.24 0.197% * 0.1514% (0.14 1.0 10.00 0.02 0.02) = 0.000% HG3 PRO 23 - HB2 GLU- 36 12.60 +/- 1.70 0.295% * 0.0979% (0.90 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 17 - HB2 GLU- 36 19.00 +/- 3.23 0.110% * 0.0516% (0.48 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HB2 GLU- 36 14.54 +/- 1.78 0.190% * 0.0194% (0.18 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.61 A violated in 0 structures by 0.00 A, kept. Peak 897 (2.17, 1.97, 30.22 ppm): 11 chemical-shift based assignments, quality = 0.888, support = 6.46, residual support = 154.4: O T HB2 GLU- 36 - HB3 GLU- 36 1.75 +/- 0.00 96.744% * 98.2155% (0.89 10.0 10.00 6.46 154.43) = 99.995% kept HB ILE 48 - HB3 GLU- 36 7.87 +/- 2.20 1.688% * 0.0837% (0.76 1.0 1.00 0.02 0.02) = 0.001% T HB2 MET 26 - HB3 GLU- 36 15.34 +/- 1.79 0.173% * 0.6077% (0.55 1.0 10.00 0.02 0.02) = 0.001% T HG LEU 68 - HB3 GLU- 36 15.54 +/- 2.03 0.158% * 0.6077% (0.55 1.0 10.00 0.02 0.02) = 0.001% QG GLU- 98 - HB3 GLU- 36 20.19 +/- 6.32 0.357% * 0.0899% (0.81 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 89 - HB3 GLU- 36 12.80 +/- 2.13 0.342% * 0.0608% (0.55 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 101 - HB3 GLU- 36 21.78 +/- 6.82 0.169% * 0.0837% (0.76 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 68 - HB3 GLU- 36 16.38 +/- 1.60 0.130% * 0.0728% (0.66 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 19 - HB3 GLU- 36 17.93 +/- 2.42 0.125% * 0.0728% (0.66 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 3 - HB3 GLU- 36 21.35 +/- 1.86 0.057% * 0.0527% (0.48 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 3 - HB3 GLU- 36 21.43 +/- 1.78 0.056% * 0.0527% (0.48 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 898 (4.89, 4.89, 55.13 ppm): 1 diagonal assignment: * HA GLU- 60 - HA GLU- 60 (0.94) kept Peak 899 (2.34, 4.89, 55.13 ppm): 1 chemical-shift based assignment, quality = 0.874, support = 4.0, residual support = 75.8: O T HG2 GLU- 60 - HA GLU- 60 3.02 +/- 0.45 100.000% *100.0000% (0.87 10.0 10.00 4.00 75.82) = 100.000% kept Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 900 (2.01, 4.89, 55.13 ppm): 14 chemical-shift based assignments, quality = 0.933, support = 3.97, residual support = 75.4: O T HG3 GLU- 60 - HA GLU- 60 3.23 +/- 0.34 47.665% * 98.3900% (0.94 10.0 10.00 3.99 75.82) = 99.350% kept HG3 GLN 49 - HA GLU- 60 4.39 +/- 1.97 36.966% * 0.8012% (0.21 1.0 1.00 0.73 6.26) = 0.627% kept HB3 LYS+ 34 - HA GLU- 60 10.89 +/- 2.32 2.741% * 0.0939% (0.90 1.0 1.00 0.02 0.02) = 0.005% QB MET 18 - HA GLU- 60 13.60 +/- 2.36 3.893% * 0.0602% (0.57 1.0 1.00 0.02 0.02) = 0.005% HB ILE 79 - HA GLU- 60 10.51 +/- 2.05 2.103% * 0.0759% (0.72 1.0 1.00 0.02 0.02) = 0.003% HG3 MET 46 - HA GLU- 60 11.84 +/- 1.94 1.156% * 0.0973% (0.93 1.0 1.00 0.02 0.02) = 0.002% HB ILE 9 - HA GLU- 60 14.28 +/- 2.89 0.843% * 0.0829% (0.79 1.0 1.00 0.02 0.02) = 0.001% QG MET 96 - HA GLU- 60 19.14 +/- 5.94 1.677% * 0.0373% (0.36 1.0 1.00 0.02 0.02) = 0.001% HB3 MET 26 - HA GLU- 60 14.96 +/- 1.99 0.969% * 0.0445% (0.42 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 19 - HA GLU- 60 18.48 +/- 2.63 0.686% * 0.0562% (0.54 1.0 1.00 0.02 0.02) = 0.001% QB LYS+ 99 - HA GLU- 60 19.37 +/- 5.51 0.469% * 0.0759% (0.72 1.0 1.00 0.02 0.02) = 0.001% QG MET 102 - HA GLU- 60 23.19 +/- 5.82 0.293% * 0.0721% (0.69 1.0 1.00 0.02 0.02) = 0.000% HB VAL 97 - HA GLU- 60 21.62 +/- 6.73 0.455% * 0.0445% (0.42 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HA GLU- 60 49.47 +/-15.25 0.084% * 0.0682% (0.65 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 901 (1.87, 4.89, 55.13 ppm): 10 chemical-shift based assignments, quality = 0.946, support = 4.44, residual support = 75.7: O T QB GLU- 60 - HA GLU- 60 2.28 +/- 0.11 82.147% * 94.5201% (0.95 10.0 10.00 4.44 75.82) = 99.872% kept HB2 LYS+ 58 - HA GLU- 60 8.17 +/- 0.64 1.967% * 4.6077% (0.85 1.0 1.00 1.09 1.24) = 0.117% kept QB LYS+ 32 - HA GLU- 60 6.00 +/- 2.12 12.154% * 0.0497% (0.50 1.0 1.00 0.02 0.02) = 0.008% T QB GLU- 101 - HA GLU- 60 21.58 +/- 5.61 0.178% * 0.4238% (0.42 1.0 10.00 0.02 0.02) = 0.001% HB VAL 39 - HA GLU- 60 12.02 +/- 2.04 1.021% * 0.0649% (0.65 1.0 1.00 0.02 0.02) = 0.001% QB GLU- 89 - HA GLU- 60 14.79 +/- 4.25 0.729% * 0.0573% (0.57 1.0 1.00 0.02 0.02) = 0.001% QB GLU- 98 - HA GLU- 60 19.25 +/- 5.82 0.490% * 0.0789% (0.79 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 69 - HA GLU- 60 14.36 +/- 1.24 0.366% * 0.0943% (0.94 1.0 1.00 0.02 0.02) = 0.000% HB VAL 82 - HA GLU- 60 12.78 +/- 1.66 0.524% * 0.0497% (0.50 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 17 - HA GLU- 60 17.51 +/- 3.45 0.424% * 0.0535% (0.54 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 902 (2.34, 2.34, 37.01 ppm): 1 diagonal assignment: * HG2 GLU- 60 - HG2 GLU- 60 (0.57) kept Peak 903 (2.02, 2.02, 37.01 ppm): 1 diagonal assignment: * HG3 GLU- 60 - HG3 GLU- 60 (0.46) kept Peak 904 (2.34, 2.02, 37.01 ppm): 1 chemical-shift based assignment, quality = 0.513, support = 4.0, residual support = 75.8: O T HG2 GLU- 60 - HG3 GLU- 60 1.75 +/- 0.00 100.000% *100.0000% (0.51 10.0 10.00 4.00 75.82) = 100.000% kept Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 905 (2.02, 2.34, 37.01 ppm): 14 chemical-shift based assignments, quality = 0.562, support = 3.99, residual support = 74.9: O T HG3 GLU- 60 - HG2 GLU- 60 1.75 +/- 0.00 76.715% * 93.6515% (0.57 10.0 10.00 4.00 75.82) = 98.652% kept HG3 GLN 49 - HG2 GLU- 60 4.72 +/- 2.07 17.553% * 5.5708% (0.20 1.0 1.00 3.46 6.26) = 1.343% kept QB MET 18 - HG2 GLU- 60 14.39 +/- 2.80 2.615% * 0.0722% (0.44 1.0 1.00 0.02 0.02) = 0.003% QG MET 96 - HG2 GLU- 60 18.55 +/- 6.52 1.041% * 0.0497% (0.30 1.0 1.00 0.02 0.02) = 0.001% HG3 MET 46 - HG2 GLU- 60 11.68 +/- 2.42 0.414% * 0.0847% (0.51 1.0 1.00 0.02 0.02) = 0.000% HB ILE 79 - HG2 GLU- 60 11.80 +/- 2.14 0.367% * 0.0847% (0.51 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 34 - HG2 GLU- 60 12.61 +/- 1.99 0.305% * 0.0789% (0.48 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 99 - HG2 GLU- 60 19.08 +/- 5.96 0.208% * 0.0847% (0.51 1.0 1.00 0.02 0.02) = 0.000% HB VAL 97 - HG2 GLU- 60 21.05 +/- 7.65 0.238% * 0.0573% (0.35 1.0 1.00 0.02 0.02) = 0.000% HB ILE 9 - HG2 GLU- 60 15.34 +/- 2.75 0.169% * 0.0649% (0.39 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 19 - HG2 GLU- 60 20.00 +/- 3.01 0.164% * 0.0388% (0.24 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - HG2 GLU- 60 23.19 +/- 6.02 0.078% * 0.0535% (0.32 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 26 - HG2 GLU- 60 17.19 +/- 2.24 0.115% * 0.0292% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HG2 GLU- 60 49.69 +/-15.33 0.019% * 0.0789% (0.48 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.66 A violated in 0 structures by 0.00 A, kept. Peak 906 (1.86, 2.34, 37.01 ppm): 11 chemical-shift based assignments, quality = 0.551, support = 4.46, residual support = 75.6: O T QB GLU- 60 - HG2 GLU- 60 2.38 +/- 0.08 78.179% * 97.5007% (0.55 10.0 10.00 4.47 75.82) = 99.756% kept HB2 LEU 50 - HG2 GLU- 60 8.86 +/- 2.05 11.058% * 1.6129% (0.10 1.0 1.00 1.82 0.24) = 0.233% kept QB LYS+ 32 - HG2 GLU- 60 7.36 +/- 2.27 4.925% * 0.0694% (0.39 1.0 1.00 0.02 0.02) = 0.004% HB2 LYS+ 58 - HG2 GLU- 60 10.01 +/- 1.33 1.493% * 0.0990% (0.56 1.0 1.00 0.02 1.24) = 0.002% T QB GLU- 101 - HG2 GLU- 60 21.47 +/- 5.96 0.234% * 0.3118% (0.18 1.0 10.00 0.02 0.02) = 0.001% QB GLU- 98 - HG2 GLU- 60 18.96 +/- 6.38 0.823% * 0.0694% (0.39 1.0 1.00 0.02 0.02) = 0.001% QB GLU- 89 - HG2 GLU- 60 14.26 +/- 4.56 1.251% * 0.0453% (0.26 1.0 1.00 0.02 0.02) = 0.001% HB VAL 82 - HG2 GLU- 60 12.45 +/- 2.00 0.683% * 0.0694% (0.39 1.0 1.00 0.02 0.02) = 0.001% HB VAL 39 - HG2 GLU- 60 12.56 +/- 1.80 0.683% * 0.0532% (0.30 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 17 - HG2 GLU- 60 18.28 +/- 3.63 0.428% * 0.0734% (0.42 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 69 - HG2 GLU- 60 16.65 +/- 1.21 0.242% * 0.0956% (0.54 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 907 (1.87, 2.02, 37.01 ppm): 10 chemical-shift based assignments, quality = 0.514, support = 4.43, residual support = 75.8: O QB GLU- 60 - HG3 GLU- 60 2.41 +/- 0.09 88.510% * 99.3947% (0.51 10.0 4.43 75.82) = 99.992% kept QB LYS+ 32 - HG3 GLU- 60 7.20 +/- 2.17 4.906% * 0.0523% (0.27 1.0 0.02 0.02) = 0.003% HB2 LYS+ 58 - HG3 GLU- 60 10.18 +/- 0.95 1.324% * 0.0891% (0.46 1.0 0.02 1.24) = 0.001% QB GLU- 98 - HG3 GLU- 60 19.08 +/- 6.71 1.325% * 0.0830% (0.43 1.0 0.02 0.02) = 0.001% HB VAL 39 - HG3 GLU- 60 12.78 +/- 2.42 1.032% * 0.0683% (0.35 1.0 0.02 0.02) = 0.001% QB GLU- 89 - HG3 GLU- 60 15.17 +/- 4.69 1.040% * 0.0603% (0.31 1.0 0.02 0.02) = 0.001% HG3 PRO 17 - HG3 GLU- 60 19.30 +/- 4.03 0.630% * 0.0563% (0.29 1.0 0.02 0.02) = 0.000% HB VAL 82 - HG3 GLU- 60 13.39 +/- 1.86 0.617% * 0.0523% (0.27 1.0 0.02 0.02) = 0.000% HB2 LYS+ 69 - HG3 GLU- 60 16.44 +/- 1.33 0.298% * 0.0992% (0.51 1.0 0.02 0.02) = 0.000% QB GLU- 101 - HG3 GLU- 60 21.45 +/- 6.23 0.317% * 0.0446% (0.23 1.0 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 908 (4.90, 2.02, 37.01 ppm): 1 chemical-shift based assignment, quality = 0.504, support = 3.99, residual support = 75.8: O T HA GLU- 60 - HG3 GLU- 60 3.23 +/- 0.34 100.000% *100.0000% (0.50 10.0 10.00 3.99 75.82) = 100.000% kept Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 909 (4.90, 2.34, 37.01 ppm): 1 chemical-shift based assignment, quality = 0.561, support = 4.0, residual support = 75.8: O T HA GLU- 60 - HG2 GLU- 60 3.02 +/- 0.45 100.000% *100.0000% (0.56 10.0 10.00 4.00 75.82) = 100.000% kept Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 910 (1.87, 1.87, 30.87 ppm): 2 diagonal assignments: * QB GLU- 60 - QB GLU- 60 (0.96) kept QB GLU- 101 - QB GLU- 101 (0.10) kept Peak 911 (2.34, 1.87, 30.87 ppm): 2 chemical-shift based assignments, quality = 0.917, support = 4.47, residual support = 75.8: O T HG2 GLU- 60 - QB GLU- 60 2.38 +/- 0.08 99.704% * 99.7175% (0.92 10.0 10.00 4.47 75.82) = 99.999% kept T HG2 GLU- 60 - QB GLU- 101 21.47 +/- 5.96 0.296% * 0.2825% (0.26 1.0 10.00 0.02 0.02) = 0.001% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 912 (4.84, 4.84, 59.99 ppm): 1 diagonal assignment: * HA THR 10 - HA THR 10 (0.77) kept Peak 913 (1.01, 4.84, 59.99 ppm): 5 chemical-shift based assignments, quality = 0.68, support = 0.02, residual support = 0.0862: T QG1 VAL 43 - HA THR 10 10.95 +/- 1.92 29.425% * 74.0444% (0.68 10.00 0.02 0.02) = 84.455% kept QG1 VAL 38 - HA THR 10 10.99 +/- 3.77 29.176% * 8.0748% (0.74 1.00 0.02 0.74) = 9.132% kept QG2 THR 62 - HA THR 10 14.50 +/- 2.92 11.354% * 7.6554% (0.70 1.00 0.02 0.02) = 3.369% kept QG2 THR 41 - HA THR 10 11.60 +/- 3.60 25.988% * 1.6893% (0.16 1.00 0.02 0.02) = 1.702% kept QG2 THR 106 - HA THR 10 27.61 +/- 8.59 4.056% * 8.5361% (0.79 1.00 0.02 0.02) = 1.342% kept Distance limit 5.50 A violated in 13 structures by 2.94 A, kept. Not enough support, support cutoff is 0.39 Peak unassigned. Peak 914 (4.55, 4.84, 59.99 ppm): 7 chemical-shift based assignments, quality = 0.779, support = 3.0, residual support = 39.8: O HB THR 10 - HA THR 10 2.49 +/- 0.22 94.080% * 99.6406% (0.78 10.0 3.00 39.76) = 99.996% kept HA LYS+ 20 - HA THR 10 10.05 +/- 1.90 2.654% * 0.0489% (0.38 1.0 0.02 4.49) = 0.001% HA THR 41 - HA THR 10 15.80 +/- 4.22 0.865% * 0.0805% (0.63 1.0 0.02 0.02) = 0.001% HA PHE 91 - HA THR 10 13.67 +/- 3.07 1.091% * 0.0569% (0.44 1.0 0.02 0.84) = 0.001% HA SER 45 - HA THR 10 14.01 +/- 1.72 0.692% * 0.0529% (0.41 1.0 0.02 0.02) = 0.000% HA TYR 100 - HA THR 10 22.44 +/- 5.52 0.267% * 0.0951% (0.74 1.0 0.02 0.02) = 0.000% HA PRO 23 - HA THR 10 17.41 +/- 1.28 0.351% * 0.0251% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 915 (4.55, 4.55, 29.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HB THR 10 - HB THR 10 Peak unassigned. Peak 916 (1.01, 4.55, 29.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 917 (4.50, 4.50, 30.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HB THR 11 - HB THR 11 Peak unassigned. Peak 918 (5.12, 4.50, 30.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 919 (1.10, 4.50, 30.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 920 (5.12, 5.12, 59.66 ppm): 1 diagonal assignment: * HA THR 11 - HA THR 11 (0.92) kept Peak 921 (4.50, 5.12, 59.66 ppm): 8 chemical-shift based assignments, quality = 0.528, support = 3.36, residual support = 18.3: O HB THR 11 - HA THR 11 2.67 +/- 0.28 72.533% * 81.0291% (0.52 10.0 3.39 18.63) = 97.862% kept HA ALA 13 - HA THR 11 6.13 +/- 0.63 7.171% * 10.9084% (0.64 1.0 2.22 5.57) = 1.302% kept HA THR 14 - HA THR 11 6.66 +/- 0.90 5.934% * 6.9511% (0.89 1.0 1.01 5.71) = 0.687% kept HA ASP- 90 - HA THR 11 9.58 +/- 2.94 12.289% * 0.7085% (0.92 1.0 0.10 0.02) = 0.145% kept HA ASP- 93 - HA THR 11 15.04 +/- 3.58 0.945% * 0.1039% (0.67 1.0 0.02 0.02) = 0.002% HA THR 62 - HA THR 11 17.93 +/- 2.21 0.265% * 0.1354% (0.87 1.0 0.02 0.02) = 0.001% HA MET 96 - HA THR 11 19.75 +/- 4.13 0.275% * 0.1195% (0.77 1.0 0.02 0.02) = 0.001% HA ASP- 44 - HA THR 11 13.73 +/- 1.41 0.587% * 0.0442% (0.29 1.0 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 922 (1.10, 5.12, 59.66 ppm): 9 chemical-shift based assignments, quality = 0.909, support = 3.25, residual support = 18.8: O QG2 THR 11 - HA THR 11 2.45 +/- 0.45 70.698% * 92.7400% (0.92 10.0 3.24 18.63) = 98.827% kept QG2 THR 10 - HA THR 11 4.96 +/- 0.48 10.360% * 5.6273% (0.26 1.0 4.25 38.15) = 0.879% kept QG2 THR 14 - HA THR 11 4.85 +/- 0.82 14.097% * 1.3665% (0.21 1.0 1.31 5.71) = 0.290% kept HG3 LYS+ 20 - HA THR 11 10.54 +/- 1.51 1.515% * 0.0885% (0.87 1.0 0.02 0.02) = 0.002% HB3 LYS+ 20 - HA THR 11 10.49 +/- 1.69 1.267% * 0.0351% (0.35 1.0 0.02 0.02) = 0.001% HG3 LYS+ 32 - HA THR 11 16.77 +/- 2.59 0.392% * 0.0903% (0.89 1.0 0.02 0.02) = 0.001% HG3 ARG+ 78 - HA THR 11 10.19 +/- 2.14 1.284% * 0.0144% (0.14 1.0 0.02 0.02) = 0.000% QG2 THR 2 - HA THR 11 19.81 +/- 1.47 0.183% * 0.0233% (0.23 1.0 0.02 0.02) = 0.000% HB3 LEU 68 - HA THR 11 18.37 +/- 1.16 0.204% * 0.0144% (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 923 (1.10, 1.10, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QG2 THR 11 - QG2 THR 11 Peak unassigned. Peak 924 (5.12, 1.10, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 925 (1.02, 1.02, 22.78 ppm): 2 diagonal assignments: QG1 VAL 43 - QG1 VAL 43 (0.08) kept * QG2 THR 10 - QG2 THR 10 (0.00) kept Peak 926 (4.50, 4.50, 60.31 ppm): 1 diagonal assignment: * HA THR 14 - HA THR 14 (0.83) kept Peak 927 (4.16, 4.50, 60.31 ppm): 9 chemical-shift based assignments, quality = 0.797, support = 3.14, residual support = 20.3: O HB THR 14 - HA THR 14 2.71 +/- 0.25 88.677% * 99.4172% (0.80 10.0 3.14 20.31) = 99.989% kept HA GLU- 89 - HA THR 14 8.28 +/- 2.73 7.460% * 0.0943% (0.76 1.0 0.02 0.02) = 0.008% HA VAL 84 - HA THR 14 11.67 +/- 2.21 1.977% * 0.1051% (0.84 1.0 0.02 0.02) = 0.002% HA LEU 37 - HA THR 14 17.12 +/- 2.34 0.424% * 0.0943% (0.76 1.0 0.02 0.02) = 0.000% HA GLU- 98 - HA THR 14 21.52 +/- 4.99 0.284% * 0.1042% (0.84 1.0 0.02 0.02) = 0.000% HA THR 85 - HA THR 14 14.49 +/- 2.22 0.849% * 0.0208% (0.17 1.0 0.02 0.02) = 0.000% HA1 GLY 72 - HA THR 14 21.17 +/- 2.87 0.243% * 0.0234% (0.19 1.0 0.02 0.02) = 0.000% HA LYS+ 118 - HA THR 14 58.88 +/-16.73 0.039% * 0.1014% (0.81 1.0 0.02 0.02) = 0.000% HA ARG+ 115 - HA THR 14 51.64 +/-15.62 0.048% * 0.0394% (0.32 1.0 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 928 (1.12, 4.50, 60.31 ppm): 9 chemical-shift based assignments, quality = 0.796, support = 3.26, residual support = 20.3: O QG2 THR 14 - HA THR 14 2.55 +/- 0.39 76.997% * 96.6618% (0.80 10.0 1.00 3.27 20.31) = 99.651% kept QG2 THR 11 - HA THR 14 5.10 +/- 1.42 17.593% * 1.4027% (0.38 1.0 1.00 0.61 5.71) = 0.330% kept T HB3 LYS+ 20 - HA THR 14 13.48 +/- 1.29 0.687% * 1.0218% (0.84 1.0 10.00 0.02 0.02) = 0.009% T HG3 LYS+ 20 - HA THR 14 13.63 +/- 2.11 0.811% * 0.5785% (0.48 1.0 10.00 0.02 0.02) = 0.006% HG3 ARG+ 78 - HA THR 14 12.36 +/- 2.79 1.091% * 0.0886% (0.73 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 10 - HA THR 14 8.86 +/- 1.05 2.207% * 0.0337% (0.28 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 68 - HA THR 14 21.79 +/- 2.17 0.189% * 0.0886% (0.73 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 2 - HA THR 14 22.08 +/- 1.76 0.151% * 0.0986% (0.81 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 32 - HA THR 14 21.26 +/- 3.38 0.273% * 0.0255% (0.21 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 929 (4.17, 4.17, 29.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HB THR 14 - HB THR 14 Peak unassigned. Peak 930 (1.12, 4.17, 29.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 931 (4.50, 4.17, 29.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 932 (1.12, 1.12, 63.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QG2 THR 14 - QG2 THR 14 Peak unassigned. Peak 933 (4.50, 1.12, 63.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 934 (4.62, 4.62, 60.63 ppm): 1 diagonal assignment: * HA THR 42 - HA THR 42 (0.82) kept Peak 935 (4.41, 4.62, 60.63 ppm): 9 chemical-shift based assignments, quality = 0.818, support = 1.93, residual support = 8.45: O HB THR 42 - HA THR 42 2.88 +/- 0.15 95.594% * 99.4686% (0.82 10.0 1.93 8.45) = 99.997% kept HA1 GLY 59 - HA THR 42 15.49 +/- 2.02 0.765% * 0.0925% (0.74 1.0 0.02 0.02) = 0.001% HA ASP- 30 - HA THR 42 11.87 +/- 1.95 1.800% * 0.0230% (0.18 1.0 0.02 0.02) = 0.000% HA SER 103 - HA THR 42 26.15 +/- 9.19 0.450% * 0.0895% (0.71 1.0 0.02 0.02) = 0.000% HA TYR 107 - HA THR 42 32.36 +/-12.55 0.421% * 0.0862% (0.68 1.0 0.02 0.02) = 0.000% HA GLN 56 - HA THR 42 21.59 +/- 1.45 0.250% * 0.0895% (0.71 1.0 0.02 0.02) = 0.000% HA SER 113 - HA THR 42 46.64 +/-15.74 0.220% * 0.0976% (0.78 1.0 0.02 0.02) = 0.000% HA ASP- 70 - HA THR 42 23.11 +/- 1.57 0.202% * 0.0352% (0.28 1.0 0.02 0.02) = 0.000% HA TYR 77 - HA THR 42 20.69 +/- 2.15 0.297% * 0.0181% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 936 (1.19, 4.62, 60.63 ppm): 7 chemical-shift based assignments, quality = 0.791, support = 2.99, residual support = 8.45: O QG2 THR 42 - HA THR 42 2.19 +/- 0.09 95.067% * 99.6473% (0.79 10.0 2.99 8.45) = 99.996% kept HG13 ILE 48 - HA THR 42 8.37 +/- 2.41 2.551% * 0.1030% (0.82 1.0 0.02 0.02) = 0.003% QG2 THR 10 - HA THR 42 10.79 +/- 2.97 1.801% * 0.0512% (0.41 1.0 0.02 0.02) = 0.001% HB3 LEU 57 - HA THR 42 17.88 +/- 1.43 0.192% * 0.0463% (0.37 1.0 0.02 0.02) = 0.000% QG2 THR 111 - HA THR 42 33.93 +/-12.30 0.261% * 0.0287% (0.23 1.0 0.02 0.02) = 0.000% QG LYS+ 118 - HA THR 42 54.25 +/-15.30 0.054% * 0.0977% (0.78 1.0 0.02 0.02) = 0.000% HG2 ARG+ 74 - HA THR 42 24.05 +/- 1.93 0.076% * 0.0257% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 937 (4.42, 4.42, 29.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HB THR 42 - HB THR 42 Peak unassigned. Peak 938 (4.62, 4.42, 29.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 939 (1.18, 4.42, 29.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 940 (1.18, 1.18, 63.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QG2 THR 42 - QG2 THR 42 Peak unassigned. Peak 941 (4.62, 1.18, 63.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 942 (4.49, 4.49, 61.93 ppm): 1 diagonal assignment: * HA THR 62 - HA THR 62 (0.98) kept Peak 943 (1.02, 4.49, 61.93 ppm): 5 chemical-shift based assignments, quality = 0.964, support = 3.13, residual support = 28.3: O QG2 THR 62 - HA THR 62 3.04 +/- 0.24 65.352% * 99.5244% (0.97 10.0 3.14 28.34) = 99.892% kept QG1 VAL 38 - HA THR 62 10.75 +/- 4.40 18.915% * 0.3305% (0.60 1.0 0.11 0.02) = 0.096% QG1 VAL 43 - HA THR 62 6.93 +/- 1.97 12.775% * 0.0494% (0.48 1.0 0.02 0.02) = 0.010% QG2 THR 106 - HA THR 62 27.66 +/- 9.00 1.599% * 0.0813% (0.79 1.0 0.02 0.02) = 0.002% QG2 THR 10 - HA THR 62 12.58 +/- 2.25 1.360% * 0.0144% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.12 A, kept. Peak 944 (4.27, 4.49, 61.93 ppm): 8 chemical-shift based assignments, quality = 0.909, support = 3.21, residual support = 28.3: O HB THR 62 - HA THR 62 2.51 +/- 0.12 89.191% * 99.6211% (0.91 10.0 3.21 28.34) = 99.990% kept HA LEU 35 - HA THR 62 10.54 +/- 3.21 6.495% * 0.1070% (0.98 1.0 0.02 0.02) = 0.008% HA LEU 71 - HA THR 62 11.16 +/- 1.89 1.328% * 0.0741% (0.68 1.0 0.02 2.42) = 0.001% HB2 SER 27 - HA THR 62 10.03 +/- 1.32 1.694% * 0.0214% (0.19 1.0 0.02 0.02) = 0.000% HA MET 26 - HA THR 62 14.60 +/- 1.64 0.516% * 0.0333% (0.30 1.0 0.02 0.02) = 0.000% HA LYS+ 109 - HA THR 62 37.81 +/-13.23 0.338% * 0.0444% (0.40 1.0 0.02 0.02) = 0.000% HA THR 111 - HA THR 62 42.65 +/-14.64 0.165% * 0.0655% (0.60 1.0 0.02 0.02) = 0.000% HA GLU- 94 - HA THR 62 22.65 +/- 7.17 0.271% * 0.0333% (0.30 1.0 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 945 (4.27, 4.27, 29.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HB THR 62 - HB THR 62 Peak unassigned. Peak 946 (1.02, 4.27, 29.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 947 (4.49, 4.27, 29.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 948 (1.02, 1.02, 63.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QG2 THR 62 - QG2 THR 62 Peak unassigned. Peak 949 (4.27, 1.02, 63.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 950 (4.49, 1.02, 63.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 952 (4.20, 4.20, 63.87 ppm): 2 diagonal assignments: HA THR 85 - HA THR 85 (0.89) kept HB THR 85 - HB THR 85 (0.05) kept Peak 953 (1.23, 4.20, 63.87 ppm): 6 chemical-shift based assignments, quality = 0.641, support = 2.21, residual support = 9.83: O QG2 THR 85 - HA THR 85 3.16 +/- 0.16 24.514% * 80.8846% (0.94 10.0 2.31 9.83) = 58.417% kept O QG2 THR 85 - HB THR 85 2.16 +/- 0.01 74.230% * 19.0136% (0.22 10.0 2.07 9.83) = 41.582% kept QG2 THR 10 - HA THR 85 12.97 +/- 0.89 0.356% * 0.0492% (0.57 1.0 0.02 0.02) = 0.001% HB3 LEU 61 - HA THR 85 17.36 +/- 4.84 0.245% * 0.0333% (0.39 1.0 0.02 0.02) = 0.000% QG2 THR 10 - HB THR 85 12.91 +/- 1.07 0.371% * 0.0116% (0.13 1.0 0.02 0.02) = 0.000% HB3 LEU 61 - HB THR 85 17.00 +/- 5.01 0.283% * 0.0078% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 954 (4.22, 4.22, 28.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HB THR 85 - HB THR 85 Peak unassigned. Peak 955 (1.23, 4.22, 28.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 956 (1.22, 1.22, 63.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QG2 THR 85 - QG2 THR 85 Peak unassigned. Peak 957 (4.42, 1.22, 63.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 958 (4.21, 4.21, 28.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HB THR 2 - HB THR 2 Peak unassigned. Peak 959 (1.14, 4.21, 28.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 960 (4.21, 4.21, 62.25 ppm): 1 diagonal assignment: * HA THR 2 - HA THR 2 (0.51) kept Peak 961 (1.13, 4.21, 62.25 ppm): 9 chemical-shift based assignments, quality = 0.618, support = 2.32, residual support = 13.0: O QG2 THR 2 - HA THR 2 2.67 +/- 0.15 94.168% * 99.5027% (0.62 10.0 2.32 13.02) = 99.996% kept HB3 LEU 68 - HA THR 2 10.49 +/- 1.07 1.845% * 0.1068% (0.66 1.0 0.02 0.02) = 0.002% HG3 ARG+ 78 - HA THR 2 18.77 +/- 2.56 0.385% * 0.1068% (0.66 1.0 0.02 0.02) = 0.000% HB3 LYS+ 20 - HA THR 2 15.97 +/- 0.93 0.459% * 0.0863% (0.54 1.0 0.02 0.02) = 0.000% HG2 ARG+ 74 - HA THR 2 11.03 +/- 2.19 1.908% * 0.0166% (0.10 1.0 0.02 0.02) = 0.000% QG2 THR 14 - HA THR 2 21.75 +/- 1.53 0.186% * 0.1020% (0.63 1.0 0.02 0.02) = 0.000% QG2 THR 10 - HA THR 2 17.14 +/- 1.11 0.387% * 0.0381% (0.24 1.0 0.02 0.02) = 0.000% HG3 LYS+ 20 - HA THR 2 16.28 +/- 1.17 0.467% * 0.0240% (0.15 1.0 0.02 0.02) = 0.000% QG2 THR 11 - HA THR 2 21.49 +/- 1.31 0.194% * 0.0166% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 962 (4.10, 4.10, 63.22 ppm): 1 diagonal assignment: * HA THR 106 - HA THR 106 (0.96) kept Peak 963 (1.01, 4.10, 63.22 ppm): 5 chemical-shift based assignments, quality = 0.957, support = 1.31, residual support = 6.52: O QG2 THR 106 - HA THR 106 2.66 +/- 0.23 90.828% * 99.5636% (0.96 10.0 1.31 6.52) = 99.988% kept QG1 VAL 43 - HA THR 106 24.83 +/- 9.37 6.368% * 0.1276% (0.80 1.0 0.02 0.02) = 0.009% QG2 THR 62 - HA THR 106 26.59 +/- 8.68 1.237% * 0.1410% (0.89 1.0 0.02 0.02) = 0.002% QG1 VAL 38 - HA THR 106 27.66 +/- 9.83 0.364% * 0.1410% (0.89 1.0 0.02 0.02) = 0.001% QG2 THR 41 - HA THR 106 26.21 +/-10.08 1.202% * 0.0268% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 964 (4.06, 4.06, 28.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HB THR 106 - HB THR 106 Peak unassigned. Peak 966 (1.01, 4.06, 28.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 970 (4.28, 4.28, 62.25 ppm): 2 diagonal assignments: * HA THR 111 - HA THR 111 (0.88) kept HB THR 62 - HB THR 62 (0.14) kept Peak 971 (1.16, 4.28, 62.25 ppm): 18 chemical-shift based assignments, quality = 0.811, support = 1.0, residual support = 2.27: O QG2 THR 111 - HA THR 111 2.98 +/- 0.38 87.670% * 99.1453% (0.81 10.0 1.00 2.27) = 99.996% kept HB3 LEU 57 - HB THR 62 12.45 +/- 1.09 1.401% * 0.0312% (0.13 1.0 0.02 0.02) = 0.001% HB3 LEU 57 - HA THR 111 44.12 +/-13.07 0.261% * 0.1642% (0.67 1.0 0.02 0.02) = 0.000% QG2 THR 42 - HB THR 62 11.11 +/- 2.48 3.982% * 0.0091% (0.04 1.0 0.02 0.02) = 0.000% QG2 THR 10 - HB THR 62 12.56 +/- 2.28 1.974% * 0.0169% (0.07 1.0 0.02 0.02) = 0.000% HG2 ARG+ 74 - HA THR 111 47.09 +/-16.73 0.136% * 0.2032% (0.83 1.0 0.02 0.02) = 0.000% QG2 THR 42 - HA THR 111 34.55 +/-13.10 0.481% * 0.0478% (0.20 1.0 0.02 0.02) = 0.000% QG2 THR 10 - HA THR 111 35.55 +/-11.36 0.223% * 0.0891% (0.36 1.0 0.02 0.02) = 0.000% QG2 THR 111 - HB THR 62 34.73 +/-11.70 0.473% * 0.0377% (0.15 1.0 0.02 0.02) = 0.000% QG LYS+ 118 - HA THR 111 22.60 +/- 1.11 0.218% * 0.0536% (0.22 1.0 0.02 0.02) = 0.000% HG2 ARG+ 74 - HB THR 62 21.06 +/- 1.70 0.294% * 0.0386% (0.16 1.0 0.02 0.02) = 0.000% HB3 LEU 68 - HA THR 111 45.17 +/-15.76 0.187% * 0.0478% (0.20 1.0 0.02 0.02) = 0.000% HB3 LEU 68 - HB THR 62 15.42 +/- 1.84 0.876% * 0.0091% (0.04 1.0 0.02 0.02) = 0.000% QG2 THR 14 - HA THR 111 34.94 +/-11.23 0.231% * 0.0331% (0.14 1.0 0.02 0.02) = 0.000% HG3 ARG+ 78 - HA THR 111 44.09 +/-13.65 0.119% * 0.0478% (0.20 1.0 0.02 0.02) = 0.000% QG2 THR 14 - HB THR 62 17.20 +/- 3.32 0.894% * 0.0063% (0.03 1.0 0.02 0.02) = 0.000% HG3 ARG+ 78 - HB THR 62 17.65 +/- 1.99 0.532% * 0.0091% (0.04 1.0 0.02 0.02) = 0.000% QG LYS+ 118 - HB THR 62 54.95 +/-15.38 0.049% * 0.0102% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 972 (1.01, 1.01, 63.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QG2 THR 106 - QG2 THR 106 Peak unassigned. Peak 976 (4.07, 1.01, 63.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 977 (1.14, 1.14, 63.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QG2 THR 2 - QG2 THR 2 Peak unassigned. Peak 978 (4.20, 1.14, 63.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 979 (4.29, 1.14, 63.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 980 (2.49, 2.49, 40.25 ppm): 2 diagonal assignments: HB3 ASP- 63 - HB3 ASP- 63 (0.38) kept * HB3 ASP- 30 - HB3 ASP- 30 (0.30) kept Peak 981 (2.91, 2.91, 40.25 ppm): 4 diagonal assignments: HB2 ASP- 63 - HB2 ASP- 63 (0.69) kept HB2 ASP- 70 - HB2 ASP- 70 (0.69) kept * HB2 ASP- 30 - HB2 ASP- 30 (0.69) kept HB3 PHE 16 - HB3 PHE 16 (0.15) kept Peak 982 (2.91, 2.49, 40.25 ppm): 20 chemical-shift based assignments, quality = 0.473, support = 3.18, residual support = 23.5: O T HB2 ASP- 63 - HB3 ASP- 63 1.75 +/- 0.00 46.314% * 45.1531% (0.50 10.0 10.00 3.99 25.22) = 53.021% kept O T HB2 ASP- 30 - HB3 ASP- 30 1.75 +/- 0.00 46.314% * 39.8696% (0.44 10.0 10.00 2.28 21.70) = 46.817% kept T HB2 ASP- 70 - HB3 ASP- 63 8.77 +/- 1.23 0.470% * 12.6682% (0.50 1.0 10.00 0.56 0.02) = 0.151% kept T HB2 ASP- 30 - HB3 ASP- 63 10.16 +/- 0.85 0.269% * 0.4515% (0.50 1.0 10.00 0.02 0.02) = 0.003% T HB2 ASP- 63 - HB3 ASP- 30 11.27 +/- 0.99 0.190% * 0.3987% (0.44 1.0 10.00 0.02 0.02) = 0.002% T HB2 ASP- 70 - HB3 ASP- 30 11.78 +/- 1.40 0.184% * 0.3987% (0.44 1.0 10.00 0.02 0.02) = 0.002% T HB3 PHE 16 - HB3 ASP- 63 24.70 +/- 4.47 0.099% * 0.4196% (0.47 1.0 10.00 0.02 0.02) = 0.001% HE3 LYS+ 33 - HB3 ASP- 30 7.75 +/- 1.84 1.315% * 0.0300% (0.33 1.0 1.00 0.02 0.93) = 0.001% HD3 LYS+ 33 - HB3 ASP- 30 8.19 +/- 1.79 1.839% * 0.0082% (0.09 1.0 1.00 0.02 0.93) = 0.000% T HB3 PHE 16 - HB3 ASP- 30 24.33 +/- 3.17 0.032% * 0.3705% (0.41 1.0 10.00 0.02 0.02) = 0.000% HE2 LYS+ 33 - HB3 ASP- 30 7.50 +/- 1.70 1.284% * 0.0082% (0.09 1.0 1.00 0.02 0.93) = 0.000% HE3 LYS+ 33 - HB3 ASP- 63 11.78 +/- 2.53 0.306% * 0.0340% (0.38 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 58 - HB3 ASP- 63 10.30 +/- 2.53 0.685% * 0.0093% (0.10 1.0 1.00 0.02 0.02) = 0.000% HD3 ARG+ 74 - HB3 ASP- 63 16.69 +/- 2.30 0.067% * 0.0459% (0.51 1.0 1.00 0.02 0.02) = 0.000% HD3 ARG+ 74 - HB3 ASP- 30 15.88 +/- 1.80 0.072% * 0.0405% (0.45 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 54 - HB3 ASP- 63 18.07 +/- 2.56 0.062% * 0.0358% (0.40 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 33 - HB3 ASP- 63 12.25 +/- 2.13 0.199% * 0.0093% (0.10 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 33 - HB3 ASP- 63 13.33 +/- 2.00 0.146% * 0.0093% (0.10 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 58 - HB3 ASP- 30 15.48 +/- 3.38 0.129% * 0.0082% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 54 - HB3 ASP- 30 21.94 +/- 1.84 0.026% * 0.0316% (0.35 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.44 A violated in 0 structures by 0.00 A, kept. Peak 983 (2.49, 2.91, 40.25 ppm): 20 chemical-shift based assignments, quality = 0.491, support = 3.18, residual support = 23.6: O T HB3 ASP- 63 - HB2 ASP- 63 1.75 +/- 0.00 46.668% * 50.5915% (0.52 10.0 10.00 3.99 25.22) = 52.779% kept O T HB3 ASP- 30 - HB2 ASP- 30 1.75 +/- 0.00 46.668% * 45.0705% (0.46 10.0 10.00 2.28 21.70) = 47.019% kept QB ASP- 15 - HB3 PHE 16 4.10 +/- 0.62 4.370% * 1.9291% (0.10 1.0 1.00 3.83 39.69) = 0.188% kept T HB3 ASP- 63 - HB2 ASP- 70 8.77 +/- 1.23 0.473% * 0.5059% (0.52 1.0 10.00 0.02 0.02) = 0.005% T HB3 ASP- 63 - HB2 ASP- 30 10.16 +/- 0.85 0.271% * 0.5059% (0.52 1.0 10.00 0.02 0.02) = 0.003% T HB3 ASP- 30 - HB2 ASP- 63 11.27 +/- 0.99 0.192% * 0.4507% (0.46 1.0 10.00 0.02 0.02) = 0.002% T HB3 ASP- 30 - HB2 ASP- 70 11.78 +/- 1.40 0.185% * 0.4507% (0.46 1.0 10.00 0.02 0.02) = 0.002% T HB3 ASP- 63 - HB3 PHE 16 24.70 +/- 4.47 0.100% * 0.1205% (0.12 1.0 10.00 0.02 0.02) = 0.000% T HB3 ASP- 30 - HB3 PHE 16 24.33 +/- 3.17 0.032% * 0.1074% (0.11 1.0 10.00 0.02 0.02) = 0.000% HB3 ASP- 90 - HB3 PHE 16 13.05 +/- 4.72 0.677% * 0.0041% (0.04 1.0 1.00 0.02 0.58) = 0.000% HB3 ASP- 54 - HB2 ASP- 70 15.51 +/- 2.51 0.085% * 0.0261% (0.27 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 54 - HB2 ASP- 63 17.98 +/- 2.76 0.064% * 0.0261% (0.27 1.0 1.00 0.02 0.02) = 0.000% QB ASP- 15 - HB2 ASP- 63 22.79 +/- 3.42 0.033% * 0.0423% (0.43 1.0 1.00 0.02 0.02) = 0.000% QB ASP- 15 - HB2 ASP- 30 22.81 +/- 2.39 0.025% * 0.0423% (0.43 1.0 1.00 0.02 0.02) = 0.000% QB ASP- 15 - HB2 ASP- 70 25.19 +/- 3.01 0.019% * 0.0423% (0.43 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 54 - HB2 ASP- 30 20.74 +/- 1.63 0.030% * 0.0261% (0.27 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 90 - HB2 ASP- 63 23.22 +/- 4.62 0.032% * 0.0174% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 90 - HB2 ASP- 30 23.86 +/- 1.76 0.020% * 0.0174% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 54 - HB3 PHE 16 19.54 +/- 3.22 0.044% * 0.0062% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 90 - HB2 ASP- 70 27.78 +/- 3.55 0.014% * 0.0174% (0.18 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 984 (4.39, 4.39, 57.40 ppm): 1 diagonal assignment: HA ASP- 70 - HA ASP- 70 (0.67) kept Reference assignment not found: HA ASP- 30 - HA ASP- 30 Peak 985 (2.45, 2.45, 41.87 ppm): 1 diagonal assignment: * HB3 ASP- 54 - HB3 ASP- 54 (0.06) kept Peak 986 (2.88, 2.88, 41.87 ppm): 1 diagonal assignment: * HB2 ASP- 54 - HB2 ASP- 54 (0.06) kept Peak 987 (2.88, 2.45, 41.87 ppm): 4 chemical-shift based assignments, quality = 0.0572, support = 2.31, residual support = 38.1: O T HB2 ASP- 54 - HB3 ASP- 54 1.75 +/- 0.00 99.780% * 97.1724% (0.06 10.0 10.00 2.31 38.12) = 99.999% kept T HB2 ASP- 83 - HB3 ASP- 54 25.85 +/- 1.18 0.032% * 2.4060% (0.14 1.0 10.00 0.02 0.02) = 0.001% HB3 TYR 100 - HB3 ASP- 54 27.57 +/- 9.02 0.146% * 0.3141% (0.19 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 33 - HB3 ASP- 54 23.68 +/- 1.64 0.042% * 0.1074% (0.06 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 0 structures by 0.00 A, kept. Peak 988 (2.45, 2.88, 41.87 ppm): 5 chemical-shift based assignments, quality = 0.0635, support = 2.31, residual support = 38.1: O T HB3 ASP- 54 - HB2 ASP- 54 1.75 +/- 0.00 99.694% * 99.4099% (0.06 10.0 10.00 2.31 38.12) = 100.000% kept HB3 ASP- 83 - HB2 ASP- 54 25.34 +/- 1.09 0.034% * 0.3157% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 90 - HB2 ASP- 54 22.81 +/- 4.06 0.071% * 0.1444% (0.09 1.0 1.00 0.02 0.02) = 0.000% QB ASP- 15 - HB2 ASP- 54 17.51 +/- 3.05 0.137% * 0.0497% (0.03 1.0 1.00 0.02 0.02) = 0.000% HG3 MET 26 - HB2 ASP- 54 21.19 +/- 2.05 0.065% * 0.0803% (0.05 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.53 A violated in 0 structures by 0.00 A, kept. Peak 989 (4.85, 4.85, 53.84 ppm): 1 diagonal assignment: * HA ASP- 54 - HA ASP- 54 (0.75) kept Peak 990 (4.96, 4.96, 54.16 ppm): 1 diagonal assignment: * HA ASP- 6 - HA ASP- 6 (0.92) kept Peak 991 (2.61, 4.96, 54.16 ppm): 10 chemical-shift based assignments, quality = 0.872, support = 3.66, residual support = 25.0: O HB3 ASP- 6 - HA ASP- 6 2.63 +/- 0.21 73.899% * 62.8947% (0.92 10.0 1.00 3.65 22.47) = 90.074% kept T HB3 TYR 5 - HA ASP- 6 4.54 +/- 0.10 15.175% * 30.6142% (0.45 1.0 10.00 3.97 51.79) = 9.003% kept HB3 ASP- 75 - HA ASP- 6 6.51 +/- 1.32 7.615% * 6.2325% (0.82 1.0 1.00 2.21 15.15) = 0.920% kept QE LYS+ 99 - HA ASP- 6 24.77 +/- 9.11 1.099% * 0.0628% (0.91 1.0 1.00 0.02 0.02) = 0.001% HB3 HIS 80 - HA ASP- 6 14.04 +/- 1.14 0.531% * 0.0457% (0.66 1.0 1.00 0.02 0.02) = 0.000% QB ASN 29 - HA ASP- 6 15.76 +/- 1.24 0.382% * 0.0623% (0.91 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 93 - HA ASP- 6 24.61 +/- 6.11 0.199% * 0.0407% (0.59 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 32 - HA ASP- 6 16.09 +/- 2.41 0.472% * 0.0140% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 70 - HA ASP- 6 16.76 +/- 0.48 0.302% * 0.0175% (0.25 1.0 1.00 0.02 0.02) = 0.000% QB MET 102 - HA ASP- 6 26.87 +/- 9.27 0.327% * 0.0157% (0.23 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 992 (2.77, 4.96, 54.16 ppm): 3 chemical-shift based assignments, quality = 0.914, support = 3.67, residual support = 22.5: O HB2 ASP- 6 - HA ASP- 6 2.98 +/- 0.04 98.630% * 99.8473% (0.91 10.0 3.67 22.47) = 99.999% kept QB ASN 88 - HA ASP- 6 18.93 +/- 2.99 0.576% * 0.1001% (0.92 1.0 0.02 0.02) = 0.001% HG2 GLU- 36 - HA ASP- 6 15.29 +/- 1.46 0.795% * 0.0526% (0.48 1.0 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 993 (2.78, 2.78, 40.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HB2 ASP- 6 - HB2 ASP- 6 Peak unassigned. Peak 994 (2.61, 2.61, 40.90 ppm): 1 diagonal assignment: HB3 TYR 5 - HB3 TYR 5 (0.15) kept Reference assignment not found: HB3 ASP- 6 - HB3 ASP- 6 Peak 995 (2.48, 2.48, 41.22 ppm): 1 diagonal assignment: HB3 ASP- 90 - HB3 ASP- 90 (0.65) kept Reference assignment not found: QB ASP- 15 - QB ASP- 15 Peak 996 (4.63, 4.63, 54.49 ppm): 2 diagonal assignments: * HA ASP- 15 - HA ASP- 15 (0.94) kept HA ARG+ 47 - HA ARG+ 47 (0.26) kept Peak 997 (2.92, 4.39, 57.40 ppm): 11 chemical-shift based assignments, quality = 0.675, support = 3.52, residual support = 65.1: O T HB2 ASP- 70 - HA ASP- 70 2.89 +/- 0.15 74.946% * 69.5130% (0.68 10.0 10.00 3.54 65.52) = 99.308% kept T HB2 ASP- 30 - HA ASP- 70 12.67 +/- 0.94 0.978% * 24.1716% (0.68 1.0 10.00 0.70 0.02) = 0.450% kept T HB2 ASP- 63 - HA ASP- 70 10.61 +/- 1.62 1.733% * 5.2219% (0.68 1.0 10.00 0.15 0.02) = 0.172% kept T HE3 LYS+ 58 - HA ASP- 70 7.91 +/- 3.15 14.881% * 0.2146% (0.21 1.0 10.00 0.02 0.02) = 0.061% HD3 ARG+ 74 - HA ASP- 70 9.58 +/- 2.70 4.617% * 0.0623% (0.61 1.0 1.00 0.02 0.02) = 0.005% T HB3 PHE 16 - HA ASP- 70 26.29 +/- 3.65 0.137% * 0.6814% (0.66 1.0 10.00 0.02 0.02) = 0.002% HB2 ASP- 54 - HA ASP- 70 14.42 +/- 2.20 0.746% * 0.0422% (0.41 1.0 1.00 0.02 0.02) = 0.001% HE3 LYS+ 33 - HA ASP- 70 17.97 +/- 1.02 0.336% * 0.0394% (0.38 1.0 1.00 0.02 0.02) = 0.000% HB2 PHE 51 - HA ASP- 70 12.94 +/- 1.95 1.041% * 0.0107% (0.10 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 33 - HA ASP- 70 18.33 +/- 1.08 0.317% * 0.0215% (0.21 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 33 - HA ASP- 70 19.30 +/- 1.36 0.267% * 0.0215% (0.21 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 998 (2.50, 4.39, 57.40 ppm): 6 chemical-shift based assignments, quality = 0.473, support = 0.02, residual support = 0.02: HB3 ASP- 63 - HA ASP- 70 10.27 +/- 0.97 42.977% * 29.7132% (0.54 0.02 0.02) = 57.386% kept HB3 ASP- 30 - HA ASP- 70 13.37 +/- 0.96 20.821% * 26.9454% (0.49 0.02 0.02) = 25.213% kept HB3 ASP- 54 - HA ASP- 70 13.51 +/- 2.26 22.711% * 11.4531% (0.21 0.02 0.02) = 11.689% kept QB ASP- 15 - HA ASP- 70 24.51 +/- 3.29 3.693% * 19.5229% (0.36 0.02 0.02) = 3.240% kept QB MET 96 - HA ASP- 70 26.11 +/- 6.33 7.297% * 5.0219% (0.09 0.02 0.02) = 1.647% kept HB3 ASP- 90 - HA ASP- 70 27.63 +/- 3.74 2.501% * 7.3435% (0.13 0.02 0.02) = 0.825% kept Distance limit 3.32 A violated in 20 structures by 6.12 A, eliminated. Peak unassigned. Peak 1000 (2.56, 2.56, 40.90 ppm): 1 diagonal assignment: * HB3 ASP- 44 - HB3 ASP- 44 (0.89) kept Peak 1001 (4.47, 4.47, 56.10 ppm): 1 diagonal assignment: * HA ASP- 44 - HA ASP- 44 (0.84) kept Peak 1002 (2.40, 2.40, 40.57 ppm): 1 diagonal assignment: * HB3 ASP- 55 - HB3 ASP- 55 (0.94) kept Peak 1003 (2.96, 2.96, 40.57 ppm): 1 diagonal assignment: * HB2 ASP- 55 - HB2 ASP- 55 (0.94) kept Peak 1004 (4.32, 2.40, 40.57 ppm): 9 chemical-shift based assignments, quality = 0.927, support = 2.3, residual support = 29.0: O HA ASP- 55 - HB3 ASP- 55 2.71 +/- 0.18 96.866% * 99.5670% (0.93 10.0 2.30 29.02) = 99.998% kept HA ASP- 75 - HB3 ASP- 55 13.88 +/- 1.63 0.904% * 0.0871% (0.81 1.0 0.02 0.02) = 0.001% HA SER 95 - HB3 ASP- 55 23.16 +/- 7.30 0.475% * 0.0985% (0.92 1.0 0.02 0.02) = 0.000% HA VAL 82 - HB3 ASP- 55 17.97 +/- 1.47 0.375% * 0.0839% (0.78 1.0 0.02 0.02) = 0.000% HA LYS+ 69 - HB3 ASP- 55 16.05 +/- 1.95 0.539% * 0.0450% (0.42 1.0 0.02 0.02) = 0.000% HA LYS+ 66 - HB3 ASP- 55 20.91 +/- 1.65 0.225% * 0.0377% (0.35 1.0 0.02 0.02) = 0.000% HB2 SER 27 - HB3 ASP- 55 22.26 +/- 2.26 0.228% * 0.0343% (0.32 1.0 0.02 0.02) = 0.000% HA ASN 29 - HB3 ASP- 55 21.27 +/- 1.18 0.206% * 0.0310% (0.29 1.0 0.02 0.02) = 0.000% HA LYS+ 109 - HB3 ASP- 55 41.19 +/-12.90 0.182% * 0.0155% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 1005 (4.32, 2.96, 40.57 ppm): 9 chemical-shift based assignments, quality = 0.917, support = 3.01, residual support = 29.0: O HA ASP- 55 - HB2 ASP- 55 2.94 +/- 0.20 95.836% * 99.5237% (0.92 10.0 3.01 29.02) = 99.997% kept HA ASP- 75 - HB2 ASP- 55 14.27 +/- 1.68 0.934% * 0.0995% (0.92 1.0 0.02 0.02) = 0.001% HA SER 95 - HB2 ASP- 55 22.91 +/- 7.70 0.882% * 0.1006% (0.93 1.0 0.02 0.02) = 0.001% HA LYS+ 69 - HB2 ASP- 55 16.00 +/- 1.55 0.684% * 0.0657% (0.61 1.0 0.02 0.02) = 0.000% HA VAL 82 - HB2 ASP- 55 17.95 +/- 1.37 0.470% * 0.0657% (0.61 1.0 0.02 0.02) = 0.000% HA LYS+ 66 - HB2 ASP- 55 20.54 +/- 1.48 0.314% * 0.0575% (0.53 1.0 0.02 0.02) = 0.000% HA ASN 29 - HB2 ASP- 55 20.96 +/- 1.32 0.292% * 0.0494% (0.46 1.0 0.02 0.02) = 0.000% HB2 SER 27 - HB2 ASP- 55 22.02 +/- 2.12 0.311% * 0.0201% (0.19 1.0 0.02 0.02) = 0.000% HA ALA 65 - HB2 ASP- 55 22.31 +/- 2.27 0.277% * 0.0178% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 1006 (4.32, 4.32, 56.10 ppm): 3 diagonal assignments: * HA ASP- 55 - HA ASP- 55 (1.00) kept HA LYS+ 66 - HA LYS+ 66 (0.17) kept HA ASN 29 - HA ASN 29 (0.09) kept Peak 1007 (4.70, 4.70, 53.84 ppm): 2 diagonal assignments: * HA ASP- 63 - HA ASP- 63 (0.97) kept HA ASN 88 - HA ASN 88 (0.19) kept Peak 1008 (2.50, 4.70, 53.84 ppm): 10 chemical-shift based assignments, quality = 0.897, support = 3.72, residual support = 25.2: O HB3 ASP- 63 - HA ASP- 63 2.93 +/- 0.10 83.433% * 99.7654% (0.90 10.0 3.72 25.22) = 99.996% kept HB3 ASP- 30 - HA ASP- 63 11.63 +/- 0.84 1.427% * 0.0937% (0.84 1.0 0.02 0.02) = 0.002% QB ASP- 15 - HA ASN 88 11.40 +/- 2.60 11.661% * 0.0080% (0.07 1.0 0.02 0.02) = 0.001% QB MET 96 - HA ASP- 63 22.21 +/- 7.64 1.400% * 0.0241% (0.22 1.0 0.02 0.02) = 0.000% QB ASP- 15 - HA ASP- 63 23.74 +/- 3.80 0.360% * 0.0406% (0.36 1.0 0.02 0.02) = 0.000% HB3 ASP- 54 - HA ASP- 63 20.03 +/- 2.49 0.352% * 0.0214% (0.19 1.0 0.02 0.02) = 0.000% HB3 ASP- 63 - HA ASN 88 23.11 +/- 3.56 0.229% * 0.0196% (0.18 1.0 0.02 0.02) = 0.000% QB MET 96 - HA ASN 88 16.31 +/- 2.57 0.801% * 0.0047% (0.04 1.0 0.02 0.02) = 0.000% HB3 ASP- 30 - HA ASN 88 24.11 +/- 2.21 0.165% * 0.0184% (0.17 1.0 0.02 0.02) = 0.000% HB3 ASP- 54 - HA ASN 88 24.80 +/- 3.26 0.173% * 0.0042% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 1009 (2.91, 4.70, 53.84 ppm): 20 chemical-shift based assignments, quality = 0.897, support = 3.71, residual support = 25.2: O HB2 ASP- 63 - HA ASP- 63 2.76 +/- 0.20 85.719% * 99.2376% (0.90 10.0 3.71 25.22) = 99.991% kept HE3 LYS+ 33 - HA ASP- 63 11.83 +/- 3.27 2.502% * 0.0861% (0.78 1.0 0.02 0.02) = 0.003% HB2 ASP- 70 - HA ASP- 63 10.72 +/- 1.10 1.643% * 0.0992% (0.90 1.0 0.02 0.02) = 0.002% HB2 ASP- 30 - HA ASP- 63 11.22 +/- 0.64 1.388% * 0.0992% (0.90 1.0 0.02 0.02) = 0.002% HB3 PHE 16 - HA ASP- 63 26.46 +/- 4.75 0.874% * 0.0898% (0.81 1.0 0.02 0.02) = 0.001% HD3 ARG+ 74 - HA ASP- 63 19.29 +/- 2.33 0.309% * 0.1073% (0.97 1.0 0.02 0.02) = 0.000% HE2 LYS+ 33 - HA ASP- 63 12.27 +/- 2.81 1.594% * 0.0166% (0.15 1.0 0.02 0.02) = 0.000% HE3 LYS+ 58 - HA ASP- 63 12.71 +/- 2.51 1.409% * 0.0166% (0.15 1.0 0.02 0.02) = 0.000% HB2 ASP- 54 - HA ASP- 63 20.47 +/- 2.46 0.260% * 0.0898% (0.81 1.0 0.02 0.02) = 0.000% HD3 LYS+ 33 - HA ASP- 63 13.30 +/- 2.53 1.260% * 0.0166% (0.15 1.0 0.02 0.02) = 0.000% HB3 PHE 16 - HA ASN 88 14.45 +/- 2.71 1.036% * 0.0176% (0.16 1.0 0.02 0.02) = 0.000% HE3 LYS+ 33 - HA ASN 88 19.52 +/- 2.47 0.351% * 0.0169% (0.15 1.0 0.02 0.02) = 0.000% HB2 ASP- 63 - HA ASN 88 23.49 +/- 4.01 0.242% * 0.0195% (0.18 1.0 0.02 0.02) = 0.000% HB2 ASP- 30 - HA ASN 88 23.96 +/- 2.04 0.153% * 0.0195% (0.18 1.0 0.02 0.02) = 0.000% HB2 ASP- 54 - HA ASN 88 24.29 +/- 3.67 0.168% * 0.0176% (0.16 1.0 0.02 0.02) = 0.000% HD3 ARG+ 74 - HA ASN 88 27.63 +/- 2.54 0.096% * 0.0210% (0.19 1.0 0.02 0.02) = 0.000% HB2 ASP- 70 - HA ASN 88 28.55 +/- 2.95 0.090% * 0.0195% (0.18 1.0 0.02 0.02) = 0.000% HD3 LYS+ 33 - HA ASN 88 19.88 +/- 2.87 0.402% * 0.0033% (0.03 1.0 0.02 0.02) = 0.000% HE2 LYS+ 33 - HA ASN 88 19.90 +/- 2.60 0.320% * 0.0033% (0.03 1.0 0.02 0.02) = 0.000% HE3 LYS+ 58 - HA ASN 88 23.80 +/- 3.46 0.184% * 0.0033% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 1010 (2.92, 2.92, 40.25 ppm): 4 diagonal assignments: HB2 ASP- 63 - HB2 ASP- 63 (0.75) kept * HB2 ASP- 70 - HB2 ASP- 70 (0.75) kept HB2 ASP- 30 - HB2 ASP- 30 (0.75) kept HB3 PHE 16 - HB3 PHE 16 (0.19) kept Peak 1011 (2.50, 2.50, 40.25 ppm): 2 diagonal assignments: * HB3 ASP- 63 - HB3 ASP- 63 (0.75) kept HB3 ASP- 30 - HB3 ASP- 30 (0.74) kept Peak 1012 (2.92, 2.92, 40.25 ppm): 4 diagonal assignments: HB2 ASP- 63 - HB2 ASP- 63 (0.75) kept * HB2 ASP- 70 - HB2 ASP- 70 (0.75) kept HB2 ASP- 30 - HB2 ASP- 30 (0.75) kept HB3 PHE 16 - HB3 PHE 16 (0.19) kept Peak 1013 (2.63, 2.63, 40.25 ppm): 1 diagonal assignment: * HB3 ASP- 70 - HB3 ASP- 70 (0.75) kept Peak 1014 (4.39, 2.63, 40.25 ppm): 8 chemical-shift based assignments, quality = 0.748, support = 3.31, residual support = 65.5: O T HA ASP- 70 - HB3 ASP- 70 2.81 +/- 0.20 85.590% * 99.6413% (0.75 10.0 10.00 3.31 65.52) = 99.989% kept HA LYS+ 58 - HB3 ASP- 70 9.32 +/- 2.87 5.341% * 0.0768% (0.58 1.0 1.00 0.02 0.02) = 0.005% HA1 GLY 59 - HB3 ASP- 70 9.52 +/- 2.76 6.157% * 0.0529% (0.40 1.0 1.00 0.02 0.02) = 0.004% HA ARG+ 110 - HB3 ASP- 70 43.45 +/-15.88 0.854% * 0.0902% (0.68 1.0 1.00 0.02 0.02) = 0.001% HA GLN 56 - HB3 ASP- 70 14.74 +/- 2.35 0.792% * 0.0569% (0.43 1.0 1.00 0.02 0.02) = 0.001% HA VAL 4 - HB3 ASP- 70 12.65 +/- 0.85 0.980% * 0.0413% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB THR 42 - HB3 ASP- 70 22.91 +/- 1.73 0.184% * 0.0251% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA SER 113 - HB3 ASP- 70 51.63 +/-17.28 0.103% * 0.0155% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 1015 (4.39, 4.39, 57.08 ppm): 1 diagonal assignment: * HA ASP- 70 - HA ASP- 70 (0.76) kept Peak 1016 (4.33, 4.33, 56.75 ppm): 1 diagonal assignment: * HA ASP- 75 - HA ASP- 75 (0.98) kept Peak 1017 (2.67, 2.67, 42.84 ppm): 1 diagonal assignment: * HB2 ASP- 75 - HB2 ASP- 75 (0.78) kept Peak 1018 (2.60, 2.60, 42.84 ppm): 1 diagonal assignment: * HB3 ASP- 75 - HB3 ASP- 75 (0.78) kept Peak 1019 (2.87, 2.87, 41.54 ppm): 1 diagonal assignment: * HB2 ASP- 83 - HB2 ASP- 83 (0.76) kept Peak 1020 (2.45, 2.45, 41.54 ppm): 3 diagonal assignments: * HB3 ASP- 83 - HB3 ASP- 83 (0.77) kept HB3 ASP- 90 - HB3 ASP- 90 (0.05) kept HB3 ASP- 54 - HB3 ASP- 54 (0.04) kept Peak 1021 (4.87, 4.87, 53.19 ppm): 1 diagonal assignment: * HA ASP- 83 - HA ASP- 83 (0.65) kept Peak 1022 (2.86, 4.87, 53.19 ppm): 2 chemical-shift based assignments, quality = 0.481, support = 3.0, residual support = 36.4: O T HB2 ASP- 83 - HA ASP- 83 2.82 +/- 0.25 98.729% * 99.9617% (0.48 10.0 10.00 3.00 36.40) = 100.000% kept HB3 TYR 100 - HA ASP- 83 20.56 +/- 6.34 1.271% * 0.0383% (0.18 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 1023 (2.43, 4.87, 53.19 ppm): 2 chemical-shift based assignments, quality = 0.375, support = 3.0, residual support = 36.4: O T HB3 ASP- 83 - HA ASP- 83 2.68 +/- 0.26 99.769% * 99.8372% (0.38 10.0 10.00 3.00 36.40) = 100.000% kept HG3 MET 26 - HA ASP- 83 22.45 +/- 2.59 0.231% * 0.1628% (0.61 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1025 (2.55, 2.55, 41.22 ppm): 1 diagonal assignment: * HB2 ASP- 90 - HB2 ASP- 90 (0.92) kept Peak 1026 (2.47, 2.47, 41.22 ppm): 2 diagonal assignments: * HB3 ASP- 90 - HB3 ASP- 90 (0.92) kept HB3 ASP- 83 - HB3 ASP- 83 (0.08) kept Peak 1027 (4.49, 4.49, 54.81 ppm): 1 diagonal assignment: * HA ASP- 90 - HA ASP- 90 (0.88) kept Peak 1028 (2.47, 4.49, 54.81 ppm): 4 chemical-shift based assignments, quality = 0.878, support = 2.82, residual support = 12.3: O HB3 ASP- 90 - HA ASP- 90 2.76 +/- 0.19 87.225% * 99.7898% (0.88 10.0 2.82 12.33) = 99.990% kept QB ASP- 15 - HA ASP- 90 10.79 +/- 3.88 8.863% * 0.0799% (0.70 1.0 0.02 0.33) = 0.008% HB3 ASP- 83 - HA ASP- 90 9.90 +/- 2.62 3.712% * 0.0340% (0.30 1.0 0.02 0.02) = 0.001% HB3 ASP- 54 - HA ASP- 90 23.04 +/- 3.74 0.199% * 0.0963% (0.85 1.0 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 1029 (2.55, 4.49, 54.81 ppm): 3 chemical-shift based assignments, quality = 0.878, support = 2.58, residual support = 12.3: O HB2 ASP- 90 - HA ASP- 90 2.67 +/- 0.28 83.319% * 99.1348% (0.88 10.0 1.00 2.58 12.33) = 99.842% kept T HB3 ASP- 44 - HA ASP- 90 15.81 +/- 4.03 15.728% * 0.8280% (0.73 1.0 10.00 0.02 0.02) = 0.157% kept QB MET 96 - HA ASP- 90 13.11 +/- 1.92 0.953% * 0.0372% (0.33 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 1030 (4.51, 4.51, 54.16 ppm): 2 diagonal assignments: * HA ASP- 93 - HA ASP- 93 (0.80) kept HA LYS+ 20 - HA LYS+ 20 (0.05) kept Peak 1031 (2.70, 4.51, 54.16 ppm): 6 chemical-shift based assignments, quality = 0.789, support = 2.96, residual support = 14.6: O HB2 ASP- 93 - HA ASP- 93 2.69 +/- 0.29 95.743% * 99.7804% (0.79 10.0 2.96 14.56) = 99.998% kept HB2 ASP- 44 - HA ASP- 93 19.21 +/- 4.67 1.058% * 0.0806% (0.64 1.0 0.02 0.02) = 0.001% HB3 PHE 51 - HA ASP- 93 19.65 +/- 5.50 0.692% * 0.0731% (0.58 1.0 0.02 0.02) = 0.001% HB2 ASP- 93 - HA LYS+ 20 21.02 +/- 6.23 0.983% * 0.0259% (0.21 1.0 0.02 0.02) = 0.000% HB3 PHE 51 - HA LYS+ 20 13.74 +/- 1.94 1.164% * 0.0190% (0.15 1.0 0.02 0.02) = 0.000% HB2 ASP- 44 - HA LYS+ 20 17.88 +/- 1.07 0.361% * 0.0210% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 1032 (2.59, 4.51, 54.16 ppm): 16 chemical-shift based assignments, quality = 0.767, support = 2.95, residual support = 14.6: O HB3 ASP- 93 - HA ASP- 93 2.69 +/- 0.25 58.673% * 97.4109% (0.77 10.0 2.96 14.56) = 99.775% kept QG MET 18 - HA LYS+ 20 6.32 +/- 0.78 5.867% * 1.9775% (0.15 1.0 2.08 11.71) = 0.203% kept QG MET 18 - HA ASP- 93 15.47 +/- 6.44 10.804% * 0.0733% (0.58 1.0 0.02 0.02) = 0.014% QE LYS+ 99 - HA LYS+ 20 22.92 +/- 8.77 13.071% * 0.0118% (0.09 1.0 0.02 0.02) = 0.003% HB3 HIS 80 - HA ASP- 93 16.01 +/- 4.61 1.261% * 0.0932% (0.74 1.0 0.02 0.02) = 0.002% HB3 TYR 5 - HA LYS+ 20 9.01 +/- 0.99 2.102% * 0.0262% (0.21 1.0 0.02 0.02) = 0.001% HB3 ASP- 6 - HA LYS+ 20 7.07 +/- 0.90 3.987% * 0.0128% (0.10 1.0 0.02 1.09) = 0.001% QE LYS+ 99 - HA ASP- 93 13.26 +/- 3.27 1.035% * 0.0453% (0.36 1.0 0.02 0.02) = 0.001% HB3 HIS 80 - HA LYS+ 20 12.36 +/- 2.20 1.030% * 0.0242% (0.19 1.0 0.02 0.02) = 0.000% HB3 ASP- 75 - HA LYS+ 20 11.86 +/- 1.44 0.872% * 0.0201% (0.16 1.0 0.02 0.02) = 0.000% HB3 TYR 5 - HA ASP- 93 24.44 +/- 5.13 0.125% * 0.1009% (0.80 1.0 0.02 0.02) = 0.000% HB3 ASP- 6 - HA ASP- 93 24.61 +/- 6.73 0.238% * 0.0491% (0.39 1.0 0.02 0.02) = 0.000% HB3 ASP- 93 - HA LYS+ 20 21.47 +/- 6.46 0.339% * 0.0253% (0.20 1.0 0.02 0.02) = 0.000% QB ASN 29 - HA ASP- 93 22.47 +/- 5.25 0.162% * 0.0415% (0.33 1.0 0.02 0.02) = 0.000% HB3 ASP- 75 - HA ASP- 93 27.20 +/- 5.42 0.081% * 0.0771% (0.61 1.0 0.02 0.02) = 0.000% QB ASN 29 - HA LYS+ 20 15.45 +/- 1.67 0.351% * 0.0108% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 1033 (2.70, 2.70, 41.54 ppm): 1 diagonal assignment: * HB2 ASP- 93 - HB2 ASP- 93 (0.96) kept Peak 1034 (2.59, 2.59, 41.54 ppm): 2 diagonal assignments: * HB3 ASP- 93 - HB3 ASP- 93 (0.96) kept HB3 ASP- 6 - HB3 ASP- 6 (0.20) kept Peak 1035 (4.51, 4.51, 54.16 ppm): 2 diagonal assignments: HA ASP- 93 - HA ASP- 93 (0.68) kept * HA LYS+ 20 - HA LYS+ 20 (0.17) kept Peak 1036 (5.38, 5.38, 54.81 ppm): 1 diagonal assignment: * HA LYS+ 21 - HA LYS+ 21 (0.73) kept Peak 1037 (1.35, 1.35, 38.31 ppm): 1 diagonal assignment: * HB2 LYS+ 20 - HB2 LYS+ 20 (0.87) kept Peak 1038 (1.12, 1.12, 38.31 ppm): 1 diagonal assignment: * HB3 LYS+ 20 - HB3 LYS+ 20 (0.87) kept Peak 1039 (1.48, 1.48, 34.75 ppm): 1 diagonal assignment: * HB2 LYS+ 21 - HB2 LYS+ 21 (0.77) kept Peak 1040 (1.31, 1.31, 34.75 ppm): 1 diagonal assignment: * HB3 LYS+ 21 - HB3 LYS+ 21 (0.69) kept Peak 1042 (1.30, 1.30, 25.04 ppm): 4 diagonal assignments: QG LYS+ 92 - QG LYS+ 92 (0.46) kept QG LYS+ 21 - QG LYS+ 21 (0.26) kept * HG2 LYS+ 20 - HG2 LYS+ 20 (0.16) kept QG LYS+ 99 - QG LYS+ 99 (0.02) kept Peak 1043 (1.11, 1.11, 25.04 ppm): 1 diagonal assignment: * HG3 LYS+ 20 - HG3 LYS+ 20 (0.81) kept Peak 1044 (1.52, 1.52, 29.57 ppm): 3 diagonal assignments: * QD LYS+ 21 - QD LYS+ 21 (0.79) kept QD LYS+ 118 - QD LYS+ 118 (0.74) kept QD LYS+ 32 - QD LYS+ 32 (0.21) kept Peak 1045 (1.54, 1.54, 28.93 ppm): 1 diagonal assignment: * HD3 LYS+ 20 - HD3 LYS+ 20 (1.00) kept Peak 1046 (1.78, 1.78, 28.93 ppm): 1 diagonal assignment: * HD2 LYS+ 20 - HD2 LYS+ 20 (1.00) kept Peak 1047 (3.61, 3.61, 61.28 ppm): 1 diagonal assignment: * HA LYS+ 32 - HA LYS+ 32 (0.97) kept Peak 1048 (3.89, 3.89, 58.69 ppm): 2 diagonal assignments: * HA LYS+ 33 - HA LYS+ 33 (0.83) kept HA LEU 68 - HA LEU 68 (0.27) kept Peak 1049 (4.12, 4.12, 58.69 ppm): 1 diagonal assignment: * HA LYS+ 34 - HA LYS+ 34 (0.92) kept Peak 1050 (1.85, 1.85, 32.48 ppm): 1 diagonal assignment: * QB LYS+ 32 - QB LYS+ 32 (0.99) kept Peak 1051 (1.97, 1.97, 31.84 ppm): 1 diagonal assignment: * HB2 LYS+ 33 - HB2 LYS+ 33 (0.94) kept Peak 1052 (1.90, 1.90, 31.84 ppm): 1 diagonal assignment: * HB3 LYS+ 33 - HB3 LYS+ 33 (0.94) kept Peak 1053 (2.12, 2.12, 32.16 ppm): 1 diagonal assignment: * HB2 LYS+ 34 - HB2 LYS+ 34 (0.96) kept Peak 1054 (2.01, 2.01, 32.16 ppm): 2 diagonal assignments: * HB3 LYS+ 34 - HB3 LYS+ 34 (0.96) kept QG MET 96 - QG MET 96 (0.01) kept Peak 1055 (1.10, 1.10, 26.66 ppm): 1 diagonal assignment: * HG3 LYS+ 32 - HG3 LYS+ 32 (0.97) kept Peak 1056 (1.83, 1.83, 26.66 ppm): 1 diagonal assignment: * HG2 LYS+ 32 - HG2 LYS+ 32 (0.97) kept Peak 1057 (1.49, 1.49, 25.04 ppm): 1 diagonal assignment: * QG LYS+ 33 - QG LYS+ 33 (0.81) kept Peak 1058 (1.63, 1.63, 26.01 ppm): 2 diagonal assignments: * HG2 LYS+ 34 - HG2 LYS+ 34 (0.88) kept HG LEU 7 - HG LEU 7 (0.05) kept Peak 1059 (1.57, 1.57, 26.01 ppm): 1 diagonal assignment: * HG3 LYS+ 34 - HG3 LYS+ 34 (0.88) kept Peak 1060 (1.51, 1.51, 29.90 ppm): 3 diagonal assignments: * QD LYS+ 32 - QD LYS+ 32 (1.00) kept QD LYS+ 21 - QD LYS+ 21 (0.55) kept QD LYS+ 118 - QD LYS+ 118 (0.15) kept Peak 1061 (1.72, 1.72, 28.93 ppm): 2 diagonal assignments: * HD2 LYS+ 33 - HD2 LYS+ 33 (0.92) kept HD2 LYS+ 34 - HD2 LYS+ 34 (0.04) kept Peak 1062 (1.62, 1.62, 28.93 ppm): 1 diagonal assignment: HD3 LYS+ 34 - HD3 LYS+ 34 (0.85) kept Reference assignment not found: HD3 LYS+ 33 - HD3 LYS+ 33 Peak 1063 (1.75, 1.75, 28.93 ppm): 2 diagonal assignments: * HD2 LYS+ 34 - HD2 LYS+ 34 (0.92) kept HD2 LYS+ 33 - HD2 LYS+ 33 (0.04) kept Peak 1064 (1.63, 1.63, 28.93 ppm): 1 diagonal assignment: * HD3 LYS+ 34 - HD3 LYS+ 34 (0.92) kept Peak 1065 (2.63, 2.63, 42.52 ppm): 2 diagonal assignments: HE2 LYS+ 32 - HE2 LYS+ 32 (0.84) kept QE LYS+ 99 - QE LYS+ 99 (0.03) kept Reference assignment not found: HE3 LYS+ 32 - HE3 LYS+ 32 Peak 1066 (2.98, 2.98, 42.52 ppm): 1 diagonal assignment: HE3 LYS+ 32 - HE3 LYS+ 32 (0.84) kept Reference assignment not found: HE2 LYS+ 32 - HE2 LYS+ 32 Peak 1067 (2.90, 2.90, 42.52 ppm): 1 diagonal assignment: * HE3 LYS+ 33 - HE3 LYS+ 33 (0.84) kept Peak 1068 (3.06, 3.06, 42.52 ppm): 1 diagonal assignment: * HE2 LYS+ 34 - HE2 LYS+ 34 (0.92) kept Peak 1069 (2.94, 2.94, 42.52 ppm): 1 diagonal assignment: * HE2 LYS+ 33 - HE2 LYS+ 33 (0.84) kept Peak 1070 (4.38, 4.38, 55.13 ppm): 1 diagonal assignment: * HA LYS+ 58 - HA LYS+ 58 (0.70) kept Peak 1071 (3.02, 4.38, 55.13 ppm): 4 chemical-shift based assignments, quality = 0.685, support = 6.89, residual support = 234.3: * T HE2 LYS+ 58 - HA LYS+ 58 3.30 +/- 1.29 70.580% * 92.9234% (0.70 10.00 7.07 239.88) = 97.138% kept T HB2 ASP- 52 - HA LYS+ 58 6.04 +/- 0.95 27.594% * 7.0008% (0.10 10.00 1.11 44.86) = 2.861% kept HB2 TYR 100 - HA LYS+ 58 24.74 +/- 6.76 0.627% * 0.0526% (0.40 1.00 0.02 0.02) = 0.000% HD3 ARG+ 47 - HA LYS+ 58 15.45 +/- 1.22 1.200% * 0.0232% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 1073 (2.94, 4.38, 55.13 ppm): 12 chemical-shift based assignments, quality = 0.701, support = 6.08, residual support = 238.3: * T HE3 LYS+ 58 - HA LYS+ 58 3.42 +/- 0.72 64.643% * 87.2765% (0.70 10.00 6.12 239.88) = 99.295% kept HB2 PHE 51 - HA LYS+ 58 7.76 +/- 0.64 7.807% * 2.5451% (0.65 1.00 0.63 44.01) = 0.350% kept T HB2 ASP- 30 - HA LYS+ 58 14.05 +/- 2.58 1.715% * 8.8999% (0.22 10.00 0.66 0.02) = 0.269% kept T HB2 ASP- 63 - HA LYS+ 58 9.07 +/- 2.81 8.003% * 0.2694% (0.22 10.00 0.02 0.02) = 0.038% T HB2 ASP- 70 - HA LYS+ 58 9.45 +/- 3.09 7.573% * 0.2694% (0.22 10.00 0.02 0.02) = 0.036% T HB3 PHE 16 - HA LYS+ 58 21.26 +/- 3.54 0.497% * 0.3588% (0.29 10.00 0.02 0.02) = 0.003% HG2 MET 26 - HA LYS+ 58 13.93 +/- 2.74 2.759% * 0.0634% (0.51 1.00 0.02 0.02) = 0.003% HB2 ASP- 55 - HA LYS+ 58 10.51 +/- 0.48 2.774% * 0.0529% (0.43 1.00 0.02 0.02) = 0.003% HE2 LYS+ 33 - HA LYS+ 58 17.20 +/- 2.43 0.780% * 0.0873% (0.70 1.00 0.02 0.02) = 0.001% HD3 LYS+ 33 - HA LYS+ 58 18.12 +/- 2.45 0.676% * 0.0873% (0.70 1.00 0.02 0.02) = 0.001% HB3 TYR 107 - HA LYS+ 58 35.37 +/-11.38 0.632% * 0.0783% (0.63 1.00 0.02 0.02) = 0.001% HD3 ARG+ 74 - HA LYS+ 58 12.71 +/- 1.54 2.141% * 0.0118% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 1074 (1.45, 1.45, 31.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HB3 LYS+ 58 - HB3 LYS+ 58 Peak unassigned. Peak 1075 (1.86, 1.86, 31.84 ppm): 1 diagonal assignment: * HB2 LYS+ 58 - HB2 LYS+ 58 (0.81) kept Peak 1076 (1.42, 1.42, 23.75 ppm): 1 diagonal assignment: * HG2 LYS+ 58 - HG2 LYS+ 58 (0.95) kept Peak 1077 (1.33, 1.33, 23.75 ppm): 1 diagonal assignment: * HG3 LYS+ 58 - HG3 LYS+ 58 (0.95) kept Peak 1078 (1.58, 1.58, 27.63 ppm): 2 diagonal assignments: * QD LYS+ 58 - QD LYS+ 58 (0.92) kept HG2 ARG+ 47 - HG2 ARG+ 47 (0.83) kept Peak 1080 (3.02, 3.02, 41.54 ppm): 2 diagonal assignments: * HE2 LYS+ 58 - HE2 LYS+ 58 (0.44) kept HB2 ASP- 52 - HB2 ASP- 52 (0.01) kept Peak 1081 (2.94, 2.94, 41.54 ppm): 1 diagonal assignment: * HE3 LYS+ 58 - HE3 LYS+ 58 (0.44) kept Peak 1082 (4.34, 4.34, 56.10 ppm): 3 diagonal assignments: * HA LYS+ 66 - HA LYS+ 66 (0.85) kept HA ASN 29 - HA ASN 29 (0.61) kept HA ASP- 55 - HA ASP- 55 (0.20) kept Peak 1084 (4.34, 4.34, 59.66 ppm): 2 diagonal assignments: * HA LYS+ 69 - HA LYS+ 69 (0.81) kept HA SER 95 - HA SER 95 (0.22) kept Peak 1085 (1.55, 1.55, 33.45 ppm): 1 diagonal assignment: * HB3 LYS+ 69 - HB3 LYS+ 69 (0.46) kept Peak 1086 (1.88, 1.88, 33.45 ppm): 2 diagonal assignments: HB VAL 39 - HB VAL 39 (0.75) kept * HB2 LYS+ 69 - HB2 LYS+ 69 (0.22) kept Peak 1087 (1.78, 1.78, 35.07 ppm): 2 diagonal assignments: * HB3 LYS+ 66 - HB3 LYS+ 66 (0.94) kept QB ARG+ 78 - QB ARG+ 78 (0.04) kept Peak 1088 (1.91, 1.91, 35.07 ppm): 1 diagonal assignment: * HB2 LYS+ 66 - HB2 LYS+ 66 (0.94) kept Peak 1089 (1.42, 1.42, 26.34 ppm): 2 diagonal assignments: * HG3 LYS+ 66 - HG3 LYS+ 66 (0.93) kept HG2 LYS+ 66 - HG2 LYS+ 66 (0.93) kept Peak 1090 (1.53, 1.53, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HG2 LYS+ 66 - HG2 LYS+ 66 Peak unassigned. Peak 1091 (1.56, 1.56, 29.90 ppm): 1 diagonal assignment: * QD LYS+ 69 - QD LYS+ 69 (0.30) kept Peak 1092 (1.60, 1.60, 29.90 ppm): 1 diagonal assignment: * QD LYS+ 66 - QD LYS+ 66 (0.91) kept Peak 1093 (3.08, 3.08, 38.31 ppm): 2 diagonal assignments: * HB2 ASN 12 - HB2 ASN 12 (0.88) kept HB2 TYR 107 - HB2 TYR 107 (0.06) kept Peak 1094 (0.12, 3.42, 56.10 ppm): 1 chemical-shift based assignment, quality = 0.672, support = 6.93, residual support = 279.4: T QD2 LEU 57 - HA LEU 57 2.23 +/- 0.48 100.000% *100.0000% (0.67 10.00 6.93 279.44) = 100.000% kept Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 1095 (1.43, 3.42, 56.10 ppm): 8 chemical-shift based assignments, quality = 0.594, support = 5.92, residual support = 170.4: HG2 LYS+ 58 - HA LEU 57 3.40 +/- 0.36 73.306% * 98.0813% (0.60 5.93 170.62) = 99.897% kept QG2 THR 10 - HA LEU 57 7.98 +/- 1.22 7.194% * 0.3814% (0.69 0.02 0.02) = 0.038% HG2 ARG+ 78 - HA LEU 57 7.86 +/- 1.35 8.972% * 0.2159% (0.39 0.02 0.02) = 0.027% HG13 ILE 9 - HA LEU 57 12.82 +/- 2.77 3.775% * 0.2620% (0.47 0.02 0.02) = 0.014% QB ALA 13 - HA LEU 57 14.26 +/- 2.33 1.683% * 0.3608% (0.65 0.02 0.02) = 0.008% HG2 LYS+ 66 - HA LEU 57 14.04 +/- 2.67 1.519% * 0.2915% (0.52 0.02 0.02) = 0.006% HG3 LYS+ 66 - HA LEU 57 13.41 +/- 2.11 1.509% * 0.2770% (0.50 0.02 0.02) = 0.006% QB ALA 65 - HA LEU 57 12.22 +/- 2.06 2.042% * 0.1301% (0.23 0.02 0.02) = 0.004% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 1096 (5.13, 3.42, 56.10 ppm): 4 chemical-shift based assignments, quality = 0.595, support = 8.86, residual support = 134.0: T HA PHE 51 - HA LEU 57 2.15 +/- 0.37 98.127% * 99.8249% (0.60 10.00 8.86 133.98) = 99.999% kept HA THR 11 - HA LEU 57 13.79 +/- 0.95 0.506% * 0.0879% (0.52 1.00 0.02 0.02) = 0.000% HA LEU 7 - HA LEU 57 11.35 +/- 1.45 0.951% * 0.0355% (0.21 1.00 0.02 0.02) = 0.000% HA MET 46 - HA LEU 57 14.80 +/- 0.74 0.417% * 0.0516% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 1097 (1.12, 2.19, 39.93 ppm): 9 chemical-shift based assignments, quality = 0.837, support = 5.98, residual support = 157.3: O T HB3 LEU 68 - HB2 LEU 68 1.75 +/- 0.00 94.317% * 99.4090% (0.84 10.0 10.00 5.98 157.33) = 99.995% kept QG2 THR 2 - HB2 LEU 68 6.99 +/- 2.15 2.903% * 0.1086% (0.92 1.0 1.00 0.02 0.02) = 0.003% HG3 ARG+ 78 - HB2 LEU 68 11.65 +/- 1.83 0.502% * 0.0994% (0.84 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 20 - HB2 LEU 68 11.56 +/- 1.41 0.395% * 0.1106% (0.93 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 20 - HB2 LEU 68 12.03 +/- 1.84 0.392% * 0.0583% (0.49 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 32 - HB2 LEU 68 10.76 +/- 2.13 0.739% * 0.0247% (0.21 1.0 1.00 0.02 0.20) = 0.000% QG2 THR 10 - HB2 LEU 68 10.81 +/- 1.21 0.478% * 0.0368% (0.31 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 14 - HB2 LEU 68 16.70 +/- 2.15 0.134% * 0.1070% (0.90 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 11 - HB2 LEU 68 15.76 +/- 1.17 0.140% * 0.0456% (0.38 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 1098 (1.60, 1.13, 39.93 ppm): 12 chemical-shift based assignments, quality = 0.295, support = 2.94, residual support = 17.6: T HB VAL 73 - HB3 LEU 68 2.86 +/- 1.01 58.667% * 71.6557% (0.26 10.00 3.06 18.87) = 92.226% kept HB3 LYS+ 58 - HB3 LEU 68 6.89 +/- 1.86 13.704% * 18.6712% (0.81 1.00 1.67 2.26) = 5.614% kept QD LYS+ 58 - HB3 LEU 68 7.03 +/- 2.03 16.343% * 5.2320% (0.38 1.00 0.99 2.26) = 1.876% kept QD LYS+ 66 - HB3 LEU 68 8.42 +/- 0.84 3.647% * 3.2433% (0.92 1.00 0.26 3.03) = 0.259% kept HB3 GLN 49 - HB3 LEU 68 11.66 +/- 1.21 1.384% * 0.2487% (0.90 1.00 0.02 0.02) = 0.008% QG2 THR 10 - HB3 LEU 68 10.89 +/- 1.10 1.555% * 0.1890% (0.68 1.00 0.02 0.02) = 0.006% HB2 LEU 57 - HB3 LEU 68 12.54 +/- 1.33 1.168% * 0.1563% (0.57 1.00 0.02 0.02) = 0.004% HB3 LEU 37 - HB3 LEU 68 16.90 +/- 1.30 0.399% * 0.2487% (0.90 1.00 0.02 0.02) = 0.002% HG3 LYS+ 34 - HB3 LEU 68 11.25 +/- 2.13 1.528% * 0.0643% (0.23 1.00 0.02 0.02) = 0.002% HG2 ARG+ 47 - HB3 LEU 68 17.06 +/- 1.70 0.407% * 0.1155% (0.42 1.00 0.02 0.02) = 0.001% HD3 LYS+ 34 - HB3 LEU 68 12.11 +/- 1.49 1.095% * 0.0398% (0.14 1.00 0.02 0.02) = 0.001% QB ARG+ 115 - HB3 LEU 68 48.97 +/-16.38 0.104% * 0.1356% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 1099 (1.60, 2.19, 39.93 ppm): 12 chemical-shift based assignments, quality = 0.482, support = 2.08, residual support = 10.9: HB VAL 73 - HB2 LEU 68 3.12 +/- 1.38 49.892% * 22.9273% (0.26 2.68 18.87) = 51.760% kept HB3 LYS+ 58 - HB2 LEU 68 6.87 +/- 2.08 17.486% * 43.3360% (0.81 1.62 2.26) = 34.290% kept QD LYS+ 58 - HB2 LEU 68 7.06 +/- 2.02 15.719% * 15.1599% (0.38 1.20 2.26) = 10.783% kept QD LYS+ 66 - HB2 LEU 68 8.43 +/- 0.96 6.931% * 7.7394% (0.92 0.26 3.03) = 2.427% kept HB3 GLN 49 - HB2 LEU 68 11.61 +/- 1.24 1.760% * 5.1318% (0.90 0.17 0.02) = 0.409% kept HB2 LEU 57 - HB2 LEU 68 12.48 +/- 1.57 1.457% * 3.8136% (0.57 0.20 0.02) = 0.251% kept QG2 THR 10 - HB2 LEU 68 10.81 +/- 1.21 1.749% * 0.4510% (0.68 0.02 0.02) = 0.036% HG3 LYS+ 34 - HB2 LEU 68 11.18 +/- 1.63 2.377% * 0.1534% (0.23 0.02 0.02) = 0.016% HB3 LEU 37 - HB2 LEU 68 16.93 +/- 0.98 0.530% * 0.5935% (0.90 0.02 0.02) = 0.014% HD3 LYS+ 34 - HB2 LEU 68 12.02 +/- 1.29 1.565% * 0.0949% (0.14 0.02 0.02) = 0.007% HG2 ARG+ 47 - HB2 LEU 68 16.94 +/- 1.60 0.499% * 0.2757% (0.42 0.02 0.02) = 0.006% QB ARG+ 115 - HB2 LEU 68 48.99 +/-16.53 0.036% * 0.3236% (0.49 0.02 0.02) = 0.001% Distance limit 4.24 A violated in 0 structures by 0.03 A, kept. Peak 1100 (1.60, 2.19, 26.01 ppm): 12 chemical-shift based assignments, quality = 0.325, support = 1.99, residual support = 10.2: HB VAL 73 - HG LEU 68 4.18 +/- 1.56 42.904% * 20.8852% (0.17 2.59 18.87) = 48.126% kept HB3 LYS+ 58 - HG LEU 68 7.90 +/- 2.24 15.503% * 41.6136% (0.53 1.65 2.26) = 34.650% kept QD LYS+ 58 - HG LEU 68 8.29 +/- 2.09 14.185% * 15.6211% (0.25 1.31 2.26) = 11.902% kept QD LYS+ 66 - HG LEU 68 8.50 +/- 1.24 8.518% * 7.3028% (0.60 0.26 3.03) = 3.341% kept HB3 GLN 49 - HG LEU 68 11.96 +/- 1.73 2.877% * 8.8196% (0.59 0.31 0.02) = 1.363% kept HB2 LEU 57 - HG LEU 68 13.31 +/- 1.82 2.065% * 3.9723% (0.37 0.23 0.02) = 0.440% kept QG2 THR 10 - HG LEU 68 10.85 +/- 1.68 3.188% * 0.4256% (0.45 0.02 0.02) = 0.073% HG3 LYS+ 34 - HG LEU 68 10.14 +/- 2.17 4.934% * 0.1447% (0.15 0.02 0.02) = 0.038% HB3 LEU 37 - HG LEU 68 16.04 +/- 1.60 1.108% * 0.5600% (0.59 0.02 0.02) = 0.033% HD3 LYS+ 34 - HG LEU 68 10.98 +/- 1.70 3.586% * 0.0895% (0.09 0.02 0.02) = 0.017% HG2 ARG+ 47 - HG LEU 68 16.98 +/- 2.02 0.938% * 0.2602% (0.27 0.02 0.02) = 0.013% QB ARG+ 115 - HG LEU 68 48.78 +/-16.47 0.194% * 0.3053% (0.32 0.02 0.02) = 0.003% Distance limit 4.88 A violated in 0 structures by 0.11 A, kept. Peak 1102 (6.43, 2.19, 39.93 ppm): 1 chemical-shift based assignment, quality = 0.714, support = 5.54, residual support = 61.1: T QE TYR 5 - HB2 LEU 68 2.86 +/- 0.86 100.000% *100.0000% (0.71 10.00 5.54 61.07) = 100.000% kept Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 1103 (6.70, 2.19, 39.93 ppm): 2 chemical-shift based assignments, quality = 0.529, support = 5.67, residual support = 61.1: T QD TYR 5 - HB2 LEU 68 2.57 +/- 0.86 95.652% * 99.9509% (0.53 10.00 5.67 61.07) = 99.998% kept QD PHE 51 - HB2 LEU 68 9.50 +/- 1.13 4.348% * 0.0491% (0.26 1.00 0.02 0.02) = 0.002% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 1105 (6.43, 1.13, 39.93 ppm): 1 chemical-shift based assignment, quality = 0.714, support = 5.61, residual support = 61.1: T QE TYR 5 - HB3 LEU 68 2.67 +/- 0.77 100.000% *100.0000% (0.71 10.00 5.61 61.07) = 100.000% kept Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 1106 (6.70, 1.13, 39.93 ppm): 2 chemical-shift based assignments, quality = 0.748, support = 5.74, residual support = 61.1: T QD TYR 5 - HB3 LEU 68 2.60 +/- 0.79 95.576% * 99.9392% (0.75 10.00 5.74 61.07) = 99.997% kept QD PHE 51 - HB3 LEU 68 9.53 +/- 1.08 4.424% * 0.0608% (0.45 1.00 0.02 0.02) = 0.003% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 1107 (8.47, 1.13, 39.93 ppm): 5 chemical-shift based assignments, quality = 0.384, support = 6.85, residual support = 101.3: HN LYS+ 69 - HB3 LEU 68 3.56 +/- 0.59 42.862% * 56.1310% (0.60 1.0 7.00 45.41) = 50.080% kept O HN LEU 68 - HB3 LEU 68 3.17 +/- 0.42 55.202% * 43.4419% (0.16 10.0 6.70 157.33) = 49.917% kept HN GLU- 60 - HB3 LEU 68 11.16 +/- 1.14 1.541% * 0.0491% (0.18 1.0 0.02 0.02) = 0.002% HN GLU- 89 - HB3 LEU 68 23.99 +/- 2.34 0.163% * 0.2475% (0.93 1.0 0.02 0.02) = 0.001% HN ASP- 15 - HB3 LEU 68 21.81 +/- 2.58 0.232% * 0.1305% (0.49 1.0 0.02 0.02) = 0.001% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 1108 (8.46, 2.19, 39.93 ppm): 3 chemical-shift based assignments, quality = 0.837, support = 7.12, residual support = 45.4: HN LYS+ 69 - HB2 LEU 68 3.58 +/- 0.64 98.914% * 99.4632% (0.84 7.12 45.41) = 99.997% kept HN ASP- 15 - HB2 LEU 68 21.85 +/- 2.24 0.642% * 0.2493% (0.75 0.02 0.02) = 0.002% HN GLU- 89 - HB2 LEU 68 23.94 +/- 2.24 0.445% * 0.2875% (0.86 0.02 0.02) = 0.001% Distance limit 4.00 A violated in 0 structures by 0.08 A, kept. Peak 1109 (8.47, 3.87, 58.37 ppm): 6 chemical-shift based assignments, quality = 0.257, support = 6.57, residual support = 125.1: O HN LEU 68 - HA LEU 68 2.65 +/- 0.07 69.516% * 49.8818% (0.26 10.0 6.20 157.33) = 71.202% kept O HN LYS+ 69 - HA LEU 68 3.58 +/- 0.04 28.114% * 49.8818% (0.26 10.0 7.50 45.41) = 28.796% kept HN GLU- 60 - HA LEU 68 9.28 +/- 1.17 1.922% * 0.0546% (0.28 1.0 0.02 0.02) = 0.002% HN GLU- 89 - HA LEU 68 23.72 +/- 2.53 0.111% * 0.1153% (0.60 1.0 0.02 0.02) = 0.000% HN ASP- 15 - HA LEU 68 22.03 +/- 2.69 0.154% * 0.0370% (0.19 1.0 0.02 0.02) = 0.000% HN ASN 12 - HA LEU 68 19.64 +/- 1.42 0.184% * 0.0296% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 1111 (8.48, 0.85, 26.01 ppm): 6 chemical-shift based assignments, quality = 0.273, support = 3.45, residual support = 19.4: HN LEU 68 - QD1 LEU 50 4.68 +/- 0.96 52.165% * 75.4350% (0.30 3.53 22.07) = 87.706% kept HN LYS+ 69 - QD1 LEU 50 6.20 +/- 0.95 24.131% * 21.1955% (0.10 3.04 0.67) = 11.400% kept HN GLU- 60 - QD1 LEU 50 7.48 +/- 1.03 15.039% * 2.5292% (0.32 0.11 0.24) = 0.848% kept HN ASN 12 - QD1 LEU 50 12.81 +/- 1.09 3.555% * 0.2895% (0.20 0.02 0.02) = 0.023% HN GLU- 89 - QD1 LEU 50 16.43 +/- 1.49 1.495% * 0.4555% (0.32 0.02 0.02) = 0.015% HN ASP- 15 - QD1 LEU 50 14.79 +/- 2.04 3.615% * 0.0953% (0.07 0.02 0.02) = 0.008% Distance limit 3.43 A violated in 8 structures by 1.01 A, kept. Peak 1112 (8.49, 2.19, 26.01 ppm): 4 chemical-shift based assignments, quality = 0.529, support = 6.69, residual support = 157.3: HN LEU 68 - HG LEU 68 2.99 +/- 0.67 96.893% * 99.3295% (0.53 6.69 157.33) = 99.991% kept HN GLU- 60 - HG LEU 68 11.53 +/- 1.76 2.369% * 0.3069% (0.55 0.02 0.02) = 0.008% HN ASN 12 - HG LEU 68 19.60 +/- 1.92 0.475% * 0.2351% (0.42 0.02 0.02) = 0.001% HN GLU- 89 - HG LEU 68 23.82 +/- 2.91 0.263% * 0.1284% (0.23 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.01 A, kept. Peak 1113 (8.48, 0.59, 62.58 ppm): 6 chemical-shift based assignments, quality = 0.56, support = 7.33, residual support = 144.5: HN LEU 68 - QD2 LEU 68 2.48 +/- 0.90 71.361% * 72.5225% (0.61 7.22 157.33) = 88.560% kept HN LYS+ 69 - QD2 LEU 68 4.12 +/- 0.66 24.856% * 26.8678% (0.20 8.20 45.41) = 11.428% kept HN GLU- 60 - QD2 LEU 68 8.86 +/- 1.77 2.350% * 0.2143% (0.65 0.02 0.02) = 0.009% HN ASN 12 - QD2 LEU 68 15.63 +/- 1.61 0.632% * 0.1362% (0.41 0.02 0.02) = 0.001% HN GLU- 89 - QD2 LEU 68 19.20 +/- 2.40 0.336% * 0.2143% (0.65 0.02 0.02) = 0.001% HN ASP- 15 - QD2 LEU 68 17.75 +/- 2.09 0.465% * 0.0448% (0.14 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.01 A, kept. Peak 1114 (3.58, 2.19, 39.93 ppm): 4 chemical-shift based assignments, quality = 0.766, support = 5.45, residual support = 39.4: T HA ALA 24 - HB2 LEU 68 3.42 +/- 1.13 62.858% * 89.3357% (0.78 10.00 5.56 40.27) = 94.339% kept HA2 GLY 25 - HB2 LEU 68 5.12 +/- 1.52 31.924% * 10.5495% (0.53 1.00 3.48 25.81) = 5.658% kept HA LYS+ 32 - HB2 LEU 68 10.17 +/- 1.36 4.644% * 0.0330% (0.29 1.00 0.02 0.20) = 0.003% HD3 PRO 17 - HB2 LEU 68 18.61 +/- 2.10 0.575% * 0.0817% (0.71 1.00 0.02 0.02) = 0.001% Distance limit 4.35 A violated in 0 structures by 0.04 A, kept. Peak 1115 (3.59, 1.13, 39.93 ppm): 4 chemical-shift based assignments, quality = 0.875, support = 7.0, residual support = 39.6: T HA ALA 24 - HB3 LEU 68 3.46 +/- 0.92 62.712% * 90.8316% (0.90 10.00 7.09 40.27) = 95.327% kept HA2 GLY 25 - HB3 LEU 68 5.09 +/- 1.58 30.870% * 9.0357% (0.35 1.00 5.12 25.81) = 4.668% kept HA LYS+ 32 - HB3 LEU 68 10.26 +/- 1.64 5.555% * 0.0458% (0.45 1.00 0.02 0.20) = 0.004% HD3 PRO 17 - HB3 LEU 68 18.48 +/- 2.65 0.862% * 0.0869% (0.86 1.00 0.02 0.02) = 0.001% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 1116 (4.36, 3.88, 24.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1117 (4.66, 3.88, 24.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1118 (5.30, 3.88, 24.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1119 (8.47, 3.88, 24.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1120 (8.67, 3.88, 24.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1121 (3.88, 4.36, 24.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1122 (3.56, 4.36, 24.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1123 (3.56, 3.88, 24.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1124 (4.07, 3.88, 24.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1125 (4.08, 4.36, 24.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1126 (4.66, 4.36, 24.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1127 (5.30, 4.36, 24.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1128 (8.48, 4.36, 24.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1129 (8.67, 4.36, 24.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1130 (8.48, 4.66, 56.43 ppm): 5 chemical-shift based assignments, quality = 0.583, support = 5.11, residual support = 29.1: O HN LEU 68 - HA SER 67 2.64 +/- 0.24 78.777% * 95.4340% (0.59 10.0 5.12 29.12) = 98.946% kept HN LYS+ 69 - HA SER 67 4.31 +/- 0.30 18.437% * 4.3273% (0.11 1.0 4.87 29.65) = 1.050% kept HN GLU- 60 - HA SER 67 9.60 +/- 1.79 2.501% * 0.1004% (0.62 1.0 0.02 0.02) = 0.003% HN ASN 12 - HA SER 67 21.30 +/- 1.22 0.174% * 0.0691% (0.43 1.0 0.02 0.02) = 0.000% HN GLU- 89 - HA SER 67 25.19 +/- 2.32 0.111% * 0.0691% (0.43 1.0 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 1131 (8.69, 4.66, 56.43 ppm): 2 chemical-shift based assignments, quality = 0.727, support = 5.81, residual support = 23.7: O HN SER 67 - HA SER 67 2.86 +/- 0.04 99.439% * 99.8886% (0.73 10.0 5.81 23.71) = 99.999% kept HN ALA 81 - HA SER 67 16.39 +/- 1.20 0.561% * 0.1114% (0.81 1.0 0.02 0.02) = 0.001% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 1132 (1.98, 2.19, 26.01 ppm): 9 chemical-shift based assignments, quality = 0.407, support = 1.12, residual support = 12.6: T HG3 PRO 23 - HG LEU 68 4.96 +/- 1.33 50.277% * 52.3674% (0.47 10.00 0.98 0.76) = 69.513% kept T HB3 MET 26 - HG LEU 68 7.04 +/- 1.70 24.946% * 46.1383% (0.27 10.00 1.47 39.84) = 30.387% kept T HB3 GLU- 36 - HG LEU 68 15.54 +/- 2.03 2.086% * 1.0721% (0.47 10.00 0.02 0.02) = 0.059% HB2 LYS+ 33 - HG LEU 68 11.40 +/- 1.98 4.865% * 0.1327% (0.58 1.00 0.02 0.02) = 0.017% HB2 GLU- 19 - HG LEU 68 13.46 +/- 2.96 9.307% * 0.0479% (0.21 1.00 0.02 0.02) = 0.012% HG2 PRO 17 - HG LEU 68 17.31 +/- 2.76 1.936% * 0.1258% (0.55 1.00 0.02 0.02) = 0.006% HB2 MET 46 - HG LEU 68 17.19 +/- 2.30 1.549% * 0.0629% (0.27 1.00 0.02 0.02) = 0.003% HB ILE 9 - HG LEU 68 14.14 +/- 2.10 3.374% * 0.0216% (0.09 1.00 0.02 0.02) = 0.002% QG MET 102 - HG LEU 68 26.85 +/- 8.04 1.661% * 0.0312% (0.14 1.00 0.02 0.02) = 0.001% Distance limit 4.25 A violated in 2 structures by 0.63 A, kept. Peak 1133 (1.84, 2.19, 26.01 ppm): 13 chemical-shift based assignments, quality = 0.287, support = 2.02, residual support = 28.8: HB2 LYS+ 69 - HG LEU 68 6.05 +/- 1.03 22.418% * 35.6058% (0.12 3.47 45.41) = 45.665% kept HB2 LEU 50 - HG LEU 68 6.47 +/- 2.17 22.872% * 26.5077% (0.56 0.55 22.07) = 34.685% kept HB3 LYS+ 58 - HG LEU 68 7.90 +/- 2.24 12.125% * 16.3884% (0.12 1.65 2.26) = 11.368% kept HB2 LYS+ 58 - HG LEU 68 9.05 +/- 2.26 7.533% * 16.5774% (0.27 0.71 2.26) = 7.144% kept QB LYS+ 32 - HG LEU 68 9.10 +/- 1.91 7.845% * 0.8654% (0.51 0.02 0.20) = 0.388% kept HG2 LYS+ 32 - HG LEU 68 9.49 +/- 2.06 6.017% * 0.8654% (0.51 0.02 0.20) = 0.298% kept HG LEU 35 - HG LEU 68 9.83 +/- 2.22 6.827% * 0.4259% (0.25 0.02 0.02) = 0.166% kept HB2 LEU 35 - HG LEU 68 10.34 +/- 2.29 5.134% * 0.4259% (0.25 0.02 0.02) = 0.125% kept HG3 PRO 17 - HG LEU 68 17.35 +/- 2.70 0.874% * 0.8296% (0.49 0.02 0.02) = 0.041% QG2 THR 10 - HG LEU 68 10.85 +/- 1.68 4.152% * 0.1541% (0.09 0.02 0.02) = 0.037% HB VAL 82 - HG LEU 68 18.53 +/- 2.14 0.700% * 0.8654% (0.51 0.02 0.02) = 0.035% QB GLU- 60 - HG LEU 68 11.74 +/- 1.21 2.598% * 0.2307% (0.14 0.02 0.02) = 0.034% HB3 MET 46 - HG LEU 68 16.52 +/- 1.79 0.905% * 0.2583% (0.15 0.02 0.02) = 0.013% Distance limit 4.83 A violated in 0 structures by 0.13 A, kept. Peak 1134 (8.11, 4.21, 62.25 ppm): 7 chemical-shift based assignments, quality = 0.669, support = 3.3, residual support = 13.0: O HN THR 2 - HA THR 2 2.93 +/- 0.00 93.292% * 96.9174% (0.67 10.0 3.30 13.02) = 99.872% kept HN GLY 25 - HA THR 2 8.90 +/- 1.21 4.176% * 2.7409% (0.28 1.0 1.38 0.40) = 0.126% kept HN LEU 71 - HA THR 2 13.57 +/- 1.78 1.158% * 0.0666% (0.46 1.0 0.02 0.02) = 0.001% HN GLU- 8 - HA THR 2 15.90 +/- 0.78 0.599% * 0.0741% (0.51 1.0 0.02 0.02) = 0.000% HN THR 106 - HA THR 2 38.56 +/-13.41 0.250% * 0.0869% (0.60 1.0 0.02 0.02) = 0.000% HN LYS+ 119 - HA THR 2 67.51 +/-21.59 0.114% * 0.0950% (0.66 1.0 0.02 0.02) = 0.000% HN ASP- 54 - HA THR 2 18.59 +/- 1.97 0.411% * 0.0192% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 1135 (1.76, 4.21, 62.25 ppm): 12 chemical-shift based assignments, quality = 0.186, support = 2.87, residual support = 19.8: T QB GLU- 3 - HA THR 2 4.35 +/- 0.18 82.124% * 97.6627% (0.19 10.00 2.87 19.84) = 99.951% kept QD1 LEU 71 - HA THR 2 13.46 +/- 1.42 3.183% * 0.3047% (0.58 1.00 0.02 0.02) = 0.012% QB ARG+ 78 - HA THR 2 16.64 +/- 1.62 1.809% * 0.2813% (0.54 1.00 0.02 0.02) = 0.006% HB3 LEU 71 - HA THR 2 15.02 +/- 1.90 2.399% * 0.1989% (0.38 1.00 0.02 0.02) = 0.006% HD2 LYS+ 20 - HA THR 2 15.84 +/- 1.33 1.893% * 0.1989% (0.38 1.00 0.02 0.02) = 0.005% HB3 LYS+ 58 - HA THR 2 16.64 +/- 1.65 1.659% * 0.2008% (0.38 1.00 0.02 0.02) = 0.004% HB3 LYS+ 66 - HA THR 2 16.34 +/- 1.71 1.770% * 0.1848% (0.35 1.00 0.02 0.02) = 0.004% HD2 LYS+ 34 - HA THR 2 16.41 +/- 1.58 1.681% * 0.1848% (0.35 1.00 0.02 0.02) = 0.004% HB2 LEU 61 - HA THR 2 21.45 +/- 2.47 0.809% * 0.2684% (0.51 1.00 0.02 0.02) = 0.003% QG2 THR 10 - HA THR 2 17.14 +/- 1.11 1.441% * 0.1016% (0.19 1.00 0.02 0.02) = 0.002% QB LYS+ 109 - HA THR 2 39.11 +/-14.27 0.476% * 0.2934% (0.56 1.00 0.02 0.02) = 0.002% HB2 LEU 37 - HA THR 2 21.38 +/- 2.12 0.756% * 0.1198% (0.23 1.00 0.02 0.02) = 0.001% Distance limit 4.26 A violated in 0 structures by 0.14 A, kept. Peak 1137 (4.76, 4.21, 62.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1138 (8.34, 4.21, 62.25 ppm): 11 chemical-shift based assignments, quality = 0.668, support = 3.85, residual support = 19.8: O HN GLU- 3 - HA THR 2 2.16 +/- 0.01 98.764% * 99.3209% (0.67 10.0 3.85 19.84) = 99.999% kept HN GLU- 101 - HA THR 2 33.42 +/-10.93 0.187% * 0.0942% (0.63 1.0 0.02 0.02) = 0.000% HN ASP- 105 - HA THR 2 37.67 +/-12.93 0.152% * 0.0961% (0.65 1.0 0.02 0.02) = 0.000% HN LEU 28 - HA THR 2 15.11 +/- 0.93 0.301% * 0.0340% (0.23 1.0 0.02 0.02) = 0.000% HN GLN 56 - HA THR 2 19.94 +/- 1.74 0.136% * 0.0485% (0.33 1.0 0.02 0.02) = 0.000% HN THR 11 - HA THR 2 23.84 +/- 0.79 0.074% * 0.0723% (0.49 1.0 0.02 0.02) = 0.000% HN ASP- 83 - HA THR 2 28.05 +/- 1.44 0.046% * 0.0942% (0.63 1.0 0.02 0.02) = 0.000% HN ASP- 104 - HA THR 2 36.62 +/-12.07 0.181% * 0.0222% (0.15 1.0 0.02 0.02) = 0.000% HN ASN 88 - HA THR 2 30.43 +/- 2.46 0.038% * 0.0961% (0.65 1.0 0.02 0.02) = 0.000% HN ASP- 112 - HA THR 2 50.74 +/-17.28 0.028% * 0.0942% (0.63 1.0 0.02 0.02) = 0.000% HN VAL 39 - HA THR 2 22.60 +/- 1.87 0.092% * 0.0277% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 1141 (0.83, 4.22, 28.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1142 (4.76, 4.21, 28.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1143 (8.64, 4.21, 28.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1144 (8.20, 4.21, 28.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1145 (8.35, 1.14, 63.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1146 (1.11, 4.21, 62.25 ppm): 9 chemical-shift based assignments, quality = 0.486, support = 2.32, residual support = 13.0: O QG2 THR 2 - HA THR 2 2.67 +/- 0.15 95.635% * 99.2950% (0.49 10.0 2.32 13.02) = 99.996% kept HB3 LEU 68 - HA THR 2 10.49 +/- 1.07 1.874% * 0.0774% (0.38 1.0 0.02 0.02) = 0.002% HG3 LYS+ 20 - HA THR 2 16.28 +/- 1.17 0.475% * 0.1186% (0.58 1.0 0.02 0.02) = 0.001% HB3 LYS+ 20 - HA THR 2 15.97 +/- 0.93 0.466% * 0.1186% (0.58 1.0 0.02 0.02) = 0.001% HG3 ARG+ 78 - HA THR 2 18.77 +/- 2.56 0.391% * 0.0774% (0.38 1.0 0.02 0.02) = 0.000% HG3 LYS+ 32 - HA THR 2 18.42 +/- 1.68 0.379% * 0.0719% (0.35 1.0 0.02 0.02) = 0.000% QG2 THR 11 - HA THR 2 21.49 +/- 1.31 0.197% * 0.1045% (0.51 1.0 0.02 0.02) = 0.000% QG2 THR 14 - HA THR 2 21.75 +/- 1.53 0.189% * 0.0939% (0.46 1.0 0.02 0.02) = 0.000% QG2 THR 10 - HA THR 2 17.14 +/- 1.11 0.393% * 0.0426% (0.21 1.0 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 1147 (1.02, 4.21, 28.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1148 (4.22, 4.22, 56.75 ppm): 2 diagonal assignments: * HA GLU- 3 - HA GLU- 3 (0.85) kept HA GLU- 101 - HA GLU- 101 (0.09) kept Peak 1149 (8.35, 4.22, 56.75 ppm): 24 chemical-shift based assignments, quality = 0.743, support = 4.94, residual support = 34.1: O HN GLU- 3 - HA GLU- 3 2.87 +/- 0.06 34.299% * 78.4402% (0.89 10.0 5.20 37.94) = 80.960% kept O HN GLU- 101 - HA GLU- 101 2.89 +/- 0.03 33.833% * 9.9627% (0.11 10.0 3.55 16.54) = 10.143% kept O HN VAL 4 - HA GLU- 3 3.18 +/- 0.34 26.870% * 11.0000% (0.12 10.0 4.14 18.62) = 8.894% kept HN ASP- 105 - HA GLU- 3 35.93 +/-12.80 0.204% * 0.0811% (0.92 1.0 0.02 0.02) = 0.000% HN GLU- 101 - HA GLU- 3 31.73 +/-10.35 0.185% * 0.0651% (0.74 1.0 0.02 0.02) = 0.000% HN LEU 28 - HA GLU- 3 11.81 +/- 1.21 0.570% * 0.0161% (0.18 1.0 0.02 0.02) = 0.000% HN ASP- 104 - HA GLU- 101 8.38 +/- 0.43 1.420% * 0.0047% (0.05 1.0 0.02 0.02) = 0.000% HN ASP- 105 - HA GLU- 101 11.75 +/- 0.72 0.524% * 0.0124% (0.14 1.0 0.02 0.02) = 0.000% HN ASP- 104 - HA GLU- 3 34.95 +/-11.75 0.188% * 0.0305% (0.35 1.0 0.02 0.02) = 0.000% HN THR 11 - HA GLU- 3 22.69 +/- 1.17 0.071% * 0.0729% (0.83 1.0 0.02 0.02) = 0.000% HN ASN 88 - HA GLU- 101 22.43 +/- 6.63 0.410% * 0.0124% (0.14 1.0 0.02 0.02) = 0.000% HN GLN 56 - HA GLU- 3 18.85 +/- 1.17 0.126% * 0.0251% (0.28 1.0 0.02 0.02) = 0.000% HN ASP- 83 - HA GLU- 3 26.52 +/- 1.25 0.045% * 0.0651% (0.74 1.0 0.02 0.02) = 0.000% HN ASN 88 - HA GLU- 3 29.00 +/- 2.53 0.036% * 0.0811% (0.92 1.0 0.02 0.02) = 0.000% HN GLU- 3 - HA GLU- 101 33.31 +/-10.64 0.162% * 0.0120% (0.14 1.0 0.02 0.02) = 0.000% HN ASP- 83 - HA GLU- 101 22.74 +/- 6.20 0.193% * 0.0100% (0.11 1.0 0.02 0.02) = 0.000% HN ASP- 112 - HA GLU- 3 49.25 +/-17.16 0.026% * 0.0651% (0.74 1.0 0.02 0.02) = 0.000% HN VAL 39 - HA GLU- 3 20.63 +/- 1.75 0.100% * 0.0125% (0.14 1.0 0.02 0.02) = 0.000% HN THR 11 - HA GLU- 101 23.72 +/- 4.92 0.087% * 0.0112% (0.13 1.0 0.02 0.02) = 0.000% HN GLN 56 - HA GLU- 101 26.59 +/- 7.79 0.178% * 0.0038% (0.04 1.0 0.02 0.02) = 0.000% HN VAL 4 - HA GLU- 101 31.95 +/-10.52 0.196% * 0.0017% (0.02 1.0 0.02 0.02) = 0.000% HN VAL 39 - HA GLU- 101 25.11 +/- 7.99 0.166% * 0.0019% (0.02 1.0 0.02 0.02) = 0.000% HN ASP- 112 - HA GLU- 101 32.73 +/- 3.04 0.027% * 0.0100% (0.11 1.0 0.02 0.02) = 0.000% HN LEU 28 - HA GLU- 101 28.28 +/- 7.97 0.084% * 0.0025% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 2.63 A violated in 0 structures by 0.00 A, kept. Peak 1150 (4.21, 1.79, 30.54 ppm): 10 chemical-shift based assignments, quality = 0.529, support = 3.48, residual support = 34.3: O T HA GLU- 3 - QB GLU- 3 2.29 +/- 0.11 80.641% * 36.1412% (0.48 10.0 10.00 3.64 37.94) = 80.150% kept T HA THR 2 - QB GLU- 3 4.35 +/- 0.18 12.355% * 53.9163% (0.71 1.0 10.00 2.87 19.84) = 18.320% kept HB THR 2 - QB GLU- 3 5.89 +/- 0.60 5.882% * 9.4468% (0.97 1.0 1.00 2.57 19.84) = 1.528% kept T HA GLU- 101 - QB GLU- 3 29.81 +/- 9.29 0.276% * 0.1653% (0.22 1.0 10.00 0.02 0.02) = 0.001% HA1 GLY 76 - QB GLU- 3 13.69 +/- 1.09 0.435% * 0.0510% (0.67 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 99 - QB GLU- 3 28.87 +/- 8.05 0.144% * 0.0736% (0.97 1.0 1.00 0.02 0.02) = 0.000% HA ALA 116 - QB GLU- 3 53.68 +/-18.27 0.112% * 0.0450% (0.60 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 92 - QB GLU- 3 27.86 +/- 3.33 0.057% * 0.0736% (0.97 1.0 1.00 0.02 0.02) = 0.000% HB THR 85 - QB GLU- 3 27.49 +/- 1.94 0.051% * 0.0567% (0.75 1.0 1.00 0.02 0.02) = 0.000% HA THR 85 - QB GLU- 3 28.18 +/- 1.87 0.047% * 0.0305% (0.40 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 1151 (0.63, 1.89, 36.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1152 (0.62, 1.79, 30.54 ppm): 3 chemical-shift based assignments, quality = 0.983, support = 4.57, residual support = 22.4: QB ALA 24 - QB GLU- 3 3.79 +/- 0.47 94.461% * 99.7980% (0.98 4.57 22.40) = 99.994% kept QD1 LEU 35 - QB GLU- 3 12.37 +/- 1.20 3.288% * 0.1347% (0.30 0.02 0.02) = 0.005% QD1 ILE 48 - QB GLU- 3 15.05 +/- 1.79 2.250% * 0.0673% (0.15 0.02 0.02) = 0.002% Distance limit 3.31 A violated in 0 structures by 0.51 A, kept. Peak 1153 (1.79, 1.89, 36.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1154 (1.90, 1.79, 30.54 ppm): 10 chemical-shift based assignments, quality = 0.582, support = 0.02, residual support = 0.02: HB2 LYS+ 69 - QB GLU- 3 7.61 +/- 1.00 48.399% * 4.4907% (0.25 0.02 0.02) = 26.651% kept QB GLU- 101 - QB GLU- 3 26.57 +/- 8.57 9.262% * 16.1513% (0.88 0.02 0.02) = 18.342% kept HB3 LYS+ 33 - QB GLU- 3 13.96 +/- 1.47 9.876% * 15.0427% (0.82 0.02 0.02) = 18.216% kept HB2 LYS+ 66 - QB GLU- 3 12.15 +/- 1.30 12.547% * 10.9232% (0.60 0.02 0.02) = 16.805% kept HB VAL 39 - QB GLU- 3 19.65 +/- 1.83 3.407% * 12.3708% (0.67 0.02 0.02) = 5.168% kept QB GLU- 98 - QB GLU- 3 25.82 +/- 6.92 3.300% * 9.4751% (0.52 0.02 0.02) = 3.834% kept QB GLU- 94 - QB GLU- 3 25.69 +/- 6.48 3.098% * 8.7661% (0.48 0.02 0.02) = 3.330% kept QB GLU- 89 - QB GLU- 3 23.48 +/- 1.60 1.877% * 13.7633% (0.75 0.02 0.02) = 3.168% kept QB GLU- 60 - QB GLU- 3 17.04 +/- 1.14 4.666% * 4.0095% (0.22 0.02 0.02) = 2.294% kept HB3 GLN 56 - QB GLU- 3 18.82 +/- 1.37 3.569% * 5.0073% (0.27 0.02 0.02) = 2.192% kept Distance limit 2.53 A violated in 20 structures by 4.84 A, eliminated. Peak unassigned. Peak 1155 (2.18, 1.79, 30.54 ppm): 12 chemical-shift based assignments, quality = 0.787, support = 3.01, residual support = 37.9: O HG3 GLU- 3 - QB GLU- 3 2.32 +/- 0.15 48.864% * 49.5905% (0.79 10.0 1.00 2.55 37.94) = 53.380% kept O HG2 GLU- 3 - QB GLU- 3 2.44 +/- 0.13 42.665% * 49.5905% (0.79 10.0 1.00 3.53 37.94) = 46.609% kept HB2 MET 26 - QB GLU- 3 6.06 +/- 1.63 5.051% * 0.0537% (0.85 1.0 1.00 0.02 0.02) = 0.006% HG LEU 68 - QB GLU- 3 8.17 +/- 1.24 1.364% * 0.0537% (0.85 1.0 1.00 0.02 0.02) = 0.002% HB2 LEU 68 - QB GLU- 3 8.75 +/- 0.95 1.001% * 0.0586% (0.93 1.0 1.00 0.02 0.02) = 0.001% T HB ILE 48 - QB GLU- 3 17.09 +/- 1.33 0.129% * 0.3506% (0.56 1.0 10.00 0.02 0.02) = 0.001% QG GLU- 101 - QB GLU- 3 26.59 +/- 8.74 0.409% * 0.0614% (0.97 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 19 - QB GLU- 3 15.78 +/- 1.42 0.178% * 0.0586% (0.93 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 36 - QB GLU- 3 18.26 +/- 1.34 0.104% * 0.0496% (0.79 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 98 - QB GLU- 3 26.27 +/- 7.32 0.080% * 0.0619% (0.98 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 89 - QB GLU- 3 22.86 +/- 1.56 0.052% * 0.0537% (0.85 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - QB GLU- 3 18.01 +/- 0.85 0.104% * 0.0172% (0.27 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 1156 (2.18, 4.22, 56.75 ppm): 24 chemical-shift based assignments, quality = 0.64, support = 3.52, residual support = 34.4: O T HG2 GLU- 3 - HA GLU- 3 3.31 +/- 0.40 21.696% * 44.1911% (0.74 10.0 10.00 3.77 37.94) = 42.624% kept O T HG3 GLU- 3 - HA GLU- 3 3.46 +/- 0.70 20.889% * 44.1911% (0.74 10.0 10.00 3.49 37.94) = 41.038% kept O T QG GLU- 101 - HA GLU- 101 2.47 +/- 0.51 43.552% * 8.3732% (0.14 10.0 10.00 2.95 16.54) = 16.212% kept T HB2 MET 26 - HA GLU- 3 6.75 +/- 1.50 4.064% * 0.4787% (0.80 1.0 10.00 0.02 0.02) = 0.086% T QG GLU- 101 - HA GLU- 3 29.00 +/- 9.67 0.410% * 0.5470% (0.91 1.0 10.00 0.02 0.02) = 0.010% T QG GLU- 98 - HA GLU- 101 7.40 +/- 0.94 2.086% * 0.0845% (0.14 1.0 10.00 0.02 0.02) = 0.008% HG LEU 68 - HA GLU- 3 7.72 +/- 1.42 2.624% * 0.0479% (0.80 1.0 1.00 0.02 0.02) = 0.006% T HG3 GLU- 19 - HA GLU- 3 16.92 +/- 1.76 0.181% * 0.5221% (0.87 1.0 10.00 0.02 0.02) = 0.004% HB2 LEU 68 - HA GLU- 3 8.18 +/- 1.15 1.630% * 0.0522% (0.87 1.0 1.00 0.02 0.02) = 0.004% T QG GLU- 98 - HA GLU- 3 28.51 +/- 8.19 0.078% * 0.5519% (0.92 1.0 10.00 0.02 0.02) = 0.002% T HG3 GLU- 3 - HA GLU- 101 33.45 +/-11.00 0.633% * 0.0676% (0.11 1.0 10.00 0.02 0.02) = 0.002% T HG2 GLU- 3 - HA GLU- 101 33.58 +/-10.96 0.515% * 0.0676% (0.11 1.0 10.00 0.02 0.02) = 0.002% T QG GLU- 89 - HA GLU- 3 24.81 +/- 1.72 0.053% * 0.4787% (0.80 1.0 10.00 0.02 0.02) = 0.001% T QG GLU- 89 - HA GLU- 101 20.34 +/- 5.02 0.295% * 0.0733% (0.12 1.0 10.00 0.02 0.02) = 0.001% T HG3 GLU- 19 - HA GLU- 101 28.41 +/- 9.17 0.150% * 0.0799% (0.13 1.0 10.00 0.02 0.02) = 0.001% T HB2 MET 26 - HA GLU- 101 29.93 +/- 8.82 0.132% * 0.0733% (0.12 1.0 10.00 0.02 0.02) = 0.000% HB2 GLU- 36 - HA GLU- 3 20.22 +/- 1.55 0.107% * 0.0442% (0.74 1.0 1.00 0.02 0.02) = 0.000% HB ILE 48 - HA GLU- 3 18.43 +/- 1.56 0.126% * 0.0312% (0.52 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA GLU- 3 19.99 +/- 1.06 0.104% * 0.0153% (0.26 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 36 - HA GLU- 101 24.19 +/- 7.55 0.165% * 0.0068% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG LEU 68 - HA GLU- 101 28.56 +/- 8.19 0.114% * 0.0073% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 68 - HA GLU- 101 28.47 +/- 8.05 0.088% * 0.0080% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB ILE 48 - HA GLU- 101 23.87 +/- 5.80 0.121% * 0.0048% (0.08 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA GLU- 101 24.18 +/- 7.41 0.188% * 0.0023% (0.04 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 1157 (1.79, 4.22, 56.75 ppm): 12 chemical-shift based assignments, quality = 0.922, support = 3.64, residual support = 37.9: O T QB GLU- 3 - HA GLU- 3 2.29 +/- 0.11 96.976% * 99.4890% (0.92 10.0 10.00 3.64 37.94) = 99.998% kept T QB GLU- 3 - HA GLU- 101 29.81 +/- 9.29 0.330% * 0.1523% (0.14 1.0 10.00 0.02 0.02) = 0.001% HB3 LYS+ 66 - HA GLU- 3 13.23 +/- 1.37 0.560% * 0.0892% (0.83 1.0 1.00 0.02 0.02) = 0.001% HD2 LYS+ 20 - HA GLU- 3 15.12 +/- 1.35 0.369% * 0.0863% (0.80 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA GLU- 3 14.43 +/- 1.73 0.451% * 0.0434% (0.40 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 61 - HA GLU- 3 18.85 +/- 2.21 0.201% * 0.0683% (0.63 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HA GLU- 3 16.01 +/- 0.97 0.293% * 0.0239% (0.22 1.0 1.00 0.02 0.02) = 0.000% HD2 LYS+ 20 - HA GLU- 101 26.62 +/- 8.26 0.240% * 0.0132% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 61 - HA GLU- 101 25.25 +/- 6.94 0.138% * 0.0105% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 66 - HA GLU- 101 30.24 +/- 8.41 0.094% * 0.0137% (0.13 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HA GLU- 101 20.04 +/- 4.79 0.236% * 0.0037% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA GLU- 101 26.83 +/- 7.02 0.112% * 0.0066% (0.06 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 1158 (1.90, 4.22, 56.75 ppm): 20 chemical-shift based assignments, quality = 0.127, support = 2.96, residual support = 16.5: O QB GLU- 101 - HA GLU- 101 2.42 +/- 0.14 84.774% * 95.6354% (0.13 10.0 2.96 16.54) = 99.969% kept HB2 LYS+ 69 - HA GLU- 3 7.14 +/- 1.45 6.987% * 0.1737% (0.23 1.0 0.02 0.02) = 0.015% HB2 LYS+ 66 - HA GLU- 3 12.61 +/- 1.47 0.700% * 0.4225% (0.56 1.0 0.02 0.02) = 0.004% QB GLU- 98 - HA GLU- 101 7.28 +/- 1.14 4.234% * 0.0561% (0.07 1.0 0.02 0.02) = 0.003% HB3 LYS+ 33 - HA GLU- 3 15.66 +/- 1.57 0.373% * 0.5819% (0.77 1.0 0.02 0.02) = 0.003% QB GLU- 101 - HA GLU- 3 28.98 +/- 9.50 0.225% * 0.6248% (0.83 1.0 0.02 0.02) = 0.002% HB VAL 39 - HA GLU- 3 21.71 +/- 1.98 0.127% * 0.4785% (0.63 1.0 0.02 0.02) = 0.001% QB GLU- 98 - HA GLU- 3 28.02 +/- 7.64 0.132% * 0.3665% (0.49 1.0 0.02 0.02) = 0.001% QB GLU- 94 - HA GLU- 3 27.87 +/- 7.16 0.132% * 0.3391% (0.45 1.0 0.02 0.02) = 0.001% QB GLU- 89 - HA GLU- 3 25.48 +/- 1.82 0.079% * 0.5324% (0.70 1.0 0.02 0.02) = 0.001% QB GLU- 89 - HA GLU- 101 19.74 +/- 4.77 0.440% * 0.0815% (0.11 1.0 0.02 0.02) = 0.000% HB3 GLN 56 - HA GLU- 3 19.26 +/- 1.45 0.184% * 0.1937% (0.26 1.0 0.02 0.02) = 0.000% QB GLU- 60 - HA GLU- 3 18.07 +/- 1.16 0.218% * 0.1551% (0.21 1.0 0.02 0.02) = 0.000% QB GLU- 94 - HA GLU- 101 15.19 +/- 2.09 0.400% * 0.0519% (0.07 1.0 0.02 0.02) = 0.000% HB VAL 39 - HA GLU- 101 24.99 +/- 7.73 0.199% * 0.0732% (0.10 1.0 0.02 0.02) = 0.000% HB3 LYS+ 33 - HA GLU- 101 26.05 +/- 7.52 0.151% * 0.0891% (0.12 1.0 0.02 0.02) = 0.000% HB2 LYS+ 66 - HA GLU- 101 29.62 +/- 8.14 0.100% * 0.0647% (0.09 1.0 0.02 0.02) = 0.000% QB GLU- 60 - HA GLU- 101 21.43 +/- 5.75 0.262% * 0.0237% (0.03 1.0 0.02 0.02) = 0.000% HB3 GLN 56 - HA GLU- 101 27.08 +/- 7.46 0.189% * 0.0296% (0.04 1.0 0.02 0.02) = 0.000% HB2 LYS+ 69 - HA GLU- 101 31.05 +/- 8.98 0.093% * 0.0266% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 1159 (0.65, 4.22, 56.75 ppm): 6 chemical-shift based assignments, quality = 0.143, support = 4.25, residual support = 22.4: QB ALA 24 - HA GLU- 3 2.58 +/- 0.47 94.374% * 93.4809% (0.14 4.26 22.40) = 99.870% kept QD1 LEU 31 - HA GLU- 3 8.81 +/- 0.93 3.368% * 2.7480% (0.89 0.02 0.02) = 0.105% kept QD1 ILE 48 - HA GLU- 3 16.39 +/- 1.88 0.606% * 2.8474% (0.92 0.02 0.02) = 0.020% QD1 ILE 48 - HA GLU- 101 19.74 +/- 5.25 0.677% * 0.4359% (0.14 0.02 0.02) = 0.003% QD1 LEU 31 - HA GLU- 101 22.06 +/- 6.83 0.450% * 0.4206% (0.14 0.02 0.02) = 0.002% QB ALA 24 - HA GLU- 101 25.72 +/- 8.17 0.525% * 0.0673% (0.02 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 1160 (8.36, 1.79, 30.54 ppm): 10 chemical-shift based assignments, quality = 0.55, support = 5.07, residual support = 36.4: O HN GLU- 3 - QB GLU- 3 2.79 +/- 0.20 67.780% * 82.7093% (0.56 10.0 5.10 37.94) = 92.045% kept HN VAL 4 - QB GLU- 3 3.73 +/- 0.36 29.101% * 16.6397% (0.48 1.0 4.68 18.62) = 7.951% kept HN ASP- 104 - QB GLU- 3 31.81 +/-10.74 0.811% * 0.1220% (0.82 1.0 0.02 0.02) = 0.002% HN ASP- 105 - QB GLU- 3 32.61 +/-11.70 0.870% * 0.1004% (0.67 1.0 0.02 0.02) = 0.001% HN GLU- 101 - QB GLU- 3 29.12 +/- 9.34 0.553% * 0.0498% (0.34 1.0 0.02 0.02) = 0.000% HN THR 11 - QB GLU- 3 21.17 +/- 0.95 0.167% * 0.1382% (0.93 1.0 0.02 0.02) = 0.000% HN LEU 50 - QB GLU- 3 15.48 +/- 1.11 0.439% * 0.0406% (0.27 1.0 0.02 0.02) = 0.000% HN ASN 88 - QB GLU- 3 26.52 +/- 2.35 0.093% * 0.1004% (0.67 1.0 0.02 0.02) = 0.000% HN ASP- 83 - QB GLU- 3 24.27 +/- 1.20 0.109% * 0.0498% (0.34 1.0 0.02 0.02) = 0.000% HN ASP- 112 - QB GLU- 3 44.26 +/-15.60 0.078% * 0.0498% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 1161 (8.36, 2.19, 36.37 ppm): 60 chemical-shift based assignments, quality = 0.494, support = 4.15, residual support = 28.5: HN GLU- 3 - HG2 GLU- 3 3.09 +/- 1.07 22.629% * 19.9777% (0.54 4.65 37.94) = 35.980% kept HN GLU- 3 - HG3 GLU- 3 3.68 +/- 0.61 12.652% * 21.5950% (0.54 5.03 37.94) = 21.744% kept HN GLU- 101 - QG GLU- 101 3.10 +/- 0.72 21.407% * 7.9795% (0.29 3.43 16.54) = 13.595% kept HN VAL 4 - HG2 GLU- 3 3.93 +/- 1.06 12.321% * 12.7630% (0.46 3.46 18.62) = 12.516% kept HN VAL 4 - HG3 GLU- 3 4.42 +/- 0.43 7.408% * 14.8115% (0.46 4.01 18.62) = 8.732% kept HN ASN 88 - QG GLU- 89 4.62 +/- 0.43 5.826% * 8.8726% (0.54 2.06 9.38) = 4.114% kept HN THR 11 - QG GLU- 89 7.16 +/- 1.42 4.035% * 9.2210% (0.74 1.55 0.02) = 2.962% kept HN ASP- 83 - QG GLU- 89 6.53 +/- 1.62 3.159% * 0.8007% (0.27 0.37 0.02) = 0.201% kept HN ASP- 104 - QG GLU- 101 7.85 +/- 1.02 1.753% * 0.8572% (0.71 0.15 0.02) = 0.120% kept HN GLU- 101 - QG GLU- 98 7.48 +/- 1.21 2.265% * 0.0357% (0.22 0.02 0.02) = 0.006% HN ASP- 105 - QG GLU- 101 10.97 +/- 1.24 0.495% * 0.0936% (0.59 0.02 0.02) = 0.004% HN ASP- 104 - HG3 GLU- 3 35.75 +/-12.62 0.213% * 0.1267% (0.79 0.02 0.02) = 0.002% HN ASP- 104 - QG GLU- 98 13.62 +/- 1.34 0.269% * 0.0873% (0.55 0.02 0.02) = 0.002% HN ASN 88 - QG GLU- 101 20.47 +/- 5.69 0.192% * 0.0936% (0.59 0.02 0.02) = 0.001% HN ASP- 104 - HG2 GLU- 3 35.93 +/-12.39 0.120% * 0.1267% (0.79 0.02 0.02) = 0.001% HN THR 11 - QG GLU- 98 19.05 +/- 4.64 0.149% * 0.0989% (0.62 0.02 0.02) = 0.001% HN ASP- 105 - HG3 GLU- 3 36.70 +/-13.61 0.141% * 0.1042% (0.65 0.02 0.02) = 0.001% HN ASN 88 - QG GLU- 98 17.83 +/- 4.43 0.189% * 0.0718% (0.45 0.02 0.02) = 0.001% HN LEU 50 - QG GLU- 89 13.63 +/- 2.91 0.363% * 0.0349% (0.22 0.02 0.02) = 0.001% HN THR 11 - QG GLU- 101 21.55 +/- 3.99 0.090% * 0.1289% (0.81 0.02 0.02) = 0.001% HN GLU- 101 - QG GLU- 89 19.72 +/- 4.44 0.256% * 0.0428% (0.27 0.02 0.02) = 0.001% HN ASP- 105 - QG GLU- 98 16.25 +/- 1.68 0.148% * 0.0718% (0.45 0.02 0.02) = 0.001% HN ASP- 105 - QG GLU- 89 25.92 +/- 7.23 0.107% * 0.0863% (0.54 0.02 0.02) = 0.001% HN ASP- 104 - QG GLU- 89 24.53 +/- 6.00 0.087% * 0.1049% (0.66 0.02 0.02) = 0.001% HN ASP- 105 - HG2 GLU- 3 36.88 +/-13.38 0.082% * 0.1042% (0.65 0.02 0.02) = 0.001% HN VAL 4 - QG GLU- 101 28.54 +/- 9.73 0.118% * 0.0663% (0.42 0.02 0.02) = 0.001% HN GLU- 101 - HG3 GLU- 3 32.66 +/-10.94 0.147% * 0.0518% (0.32 0.02 0.02) = 0.001% HN LEU 50 - HG3 GLU- 3 17.71 +/- 2.19 0.179% * 0.0422% (0.26 0.02 0.02) = 0.001% HN THR 11 - HG3 GLU- 3 23.71 +/- 1.84 0.053% * 0.1435% (0.90 0.02 0.02) = 0.001% HN THR 11 - HG2 GLU- 3 23.52 +/- 1.74 0.052% * 0.1435% (0.90 0.02 0.02) = 0.001% HN THR 11 - HG3 GLU- 19 12.97 +/- 1.19 0.274% * 0.0273% (0.17 0.02 0.02) = 0.001% HN LEU 50 - HG2 GLU- 3 17.38 +/- 1.80 0.177% * 0.0422% (0.26 0.02 0.02) = 0.001% HN GLU- 3 - QG GLU- 101 29.71 +/- 9.90 0.095% * 0.0772% (0.48 0.02 0.02) = 0.001% HN ASP- 83 - QG GLU- 101 20.69 +/- 5.07 0.145% * 0.0465% (0.29 0.02 0.02) = 0.001% HN ASP- 83 - QG GLU- 98 18.80 +/- 4.55 0.183% * 0.0357% (0.22 0.02 0.02) = 0.001% HN GLU- 101 - HG2 GLU- 3 32.80 +/-10.91 0.114% * 0.0518% (0.32 0.02 0.02) = 0.000% HN VAL 4 - QG GLU- 98 27.87 +/- 8.46 0.102% * 0.0509% (0.32 0.02 0.02) = 0.000% HN GLU- 3 - QG GLU- 98 29.19 +/- 8.49 0.074% * 0.0592% (0.37 0.02 0.02) = 0.000% HN VAL 4 - QG GLU- 89 23.39 +/- 1.52 0.055% * 0.0611% (0.38 0.02 0.02) = 0.000% HN VAL 4 - HG3 GLU- 19 14.22 +/- 1.21 0.236% * 0.0140% (0.09 0.02 0.02) = 0.000% HN GLU- 3 - QG GLU- 89 25.06 +/- 1.65 0.045% * 0.0711% (0.45 0.02 0.02) = 0.000% HN ASN 88 - HG2 GLU- 3 29.80 +/- 2.73 0.031% * 0.1042% (0.65 0.02 0.02) = 0.000% HN LEU 50 - QG GLU- 101 22.31 +/- 5.15 0.084% * 0.0379% (0.24 0.02 0.02) = 0.000% HN ASN 88 - HG3 GLU- 3 29.88 +/- 2.91 0.030% * 0.1042% (0.65 0.02 0.02) = 0.000% HN ASN 88 - HG3 GLU- 19 19.75 +/- 2.96 0.155% * 0.0198% (0.12 0.02 0.02) = 0.000% HN LEU 50 - QG GLU- 98 20.27 +/- 5.11 0.104% * 0.0291% (0.18 0.02 0.02) = 0.000% HN GLU- 3 - HG3 GLU- 19 15.92 +/- 1.23 0.169% * 0.0163% (0.10 0.02 0.02) = 0.000% HN LEU 50 - HG3 GLU- 19 15.46 +/- 2.64 0.330% * 0.0080% (0.05 0.02 0.02) = 0.000% HN ASP- 83 - HG2 GLU- 3 27.19 +/- 2.12 0.035% * 0.0518% (0.32 0.02 0.02) = 0.000% HN ASP- 83 - HG3 GLU- 3 27.26 +/- 2.21 0.034% * 0.0518% (0.32 0.02 0.02) = 0.000% HN ASP- 83 - HG3 GLU- 19 17.45 +/- 2.84 0.179% * 0.0098% (0.06 0.02 0.02) = 0.000% HN ASP- 112 - QG GLU- 101 29.51 +/- 2.65 0.033% * 0.0465% (0.29 0.02 0.02) = 0.000% HN GLU- 101 - HG3 GLU- 19 27.87 +/- 8.63 0.145% * 0.0098% (0.06 0.02 0.02) = 0.000% HN ASP- 112 - HG3 GLU- 3 49.74 +/-18.14 0.025% * 0.0518% (0.32 0.02 0.02) = 0.000% HN ASP- 112 - QG GLU- 89 39.42 +/-11.41 0.028% * 0.0428% (0.27 0.02 0.02) = 0.000% HN ASP- 112 - HG2 GLU- 3 49.87 +/-17.99 0.023% * 0.0518% (0.32 0.02 0.02) = 0.000% HN ASP- 112 - QG GLU- 98 33.00 +/- 4.47 0.030% * 0.0357% (0.22 0.02 0.02) = 0.000% HN ASP- 104 - HG3 GLU- 19 31.97 +/- 9.39 0.039% * 0.0241% (0.15 0.02 0.02) = 0.000% HN ASP- 112 - HG3 GLU- 19 46.59 +/-16.58 0.089% * 0.0098% (0.06 0.02 0.02) = 0.000% HN ASP- 105 - HG3 GLU- 19 33.19 +/-10.41 0.031% * 0.0198% (0.12 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 1162 (8.36, 1.89, 36.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1163 (8.36, 1.69, 35.72 ppm): 10 chemical-shift based assignments, quality = 0.221, support = 4.76, residual support = 32.8: O HN VAL 4 - HB VAL 4 3.67 +/- 0.20 68.708% * 78.5177% (0.22 10.0 4.79 34.21) = 91.065% kept HN GLU- 3 - HB VAL 4 5.18 +/- 0.49 25.471% * 20.7634% (0.25 1.0 4.55 18.62) = 8.927% kept HN GLU- 101 - HB VAL 4 29.87 +/-10.46 2.178% * 0.0550% (0.15 1.0 0.02 0.02) = 0.002% HN THR 11 - HB VAL 4 18.79 +/- 0.98 0.552% * 0.1526% (0.42 1.0 0.02 0.02) = 0.001% HN ASP- 104 - HB VAL 4 33.64 +/-11.37 0.620% * 0.1347% (0.37 1.0 0.02 0.02) = 0.001% HN LEU 50 - HB VAL 4 14.41 +/- 1.33 1.297% * 0.0449% (0.12 1.0 0.02 0.02) = 0.001% HN ASP- 105 - HB VAL 4 34.72 +/-12.36 0.438% * 0.1108% (0.31 1.0 0.02 0.02) = 0.001% HN ASN 88 - HB VAL 4 25.07 +/- 2.65 0.263% * 0.1108% (0.31 1.0 0.02 0.02) = 0.000% HN ASP- 83 - HB VAL 4 22.46 +/- 2.02 0.348% * 0.0550% (0.15 1.0 0.02 0.02) = 0.000% HN ASP- 112 - HB VAL 4 48.28 +/-17.05 0.124% * 0.0550% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.09 A, kept. Peak 1164 (8.85, 1.69, 35.72 ppm): 3 chemical-shift based assignments, quality = 0.438, support = 4.51, residual support = 35.9: HN TYR 5 - HB VAL 4 3.19 +/- 0.45 98.296% * 99.5006% (0.44 4.51 35.94) = 99.995% kept HN MET 18 - HB VAL 4 15.26 +/- 0.94 1.050% * 0.3604% (0.36 0.02 0.02) = 0.004% HN THR 62 - HB VAL 4 17.65 +/- 1.51 0.654% * 0.1389% (0.14 0.02 0.02) = 0.001% Distance limit 3.70 A violated in 0 structures by 0.03 A, kept. Peak 1165 (8.85, 0.63, 62.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1166 (8.85, 0.71, 61.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1167 (8.38, 0.71, 61.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1168 (8.00, 0.71, 61.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1169 (4.53, 0.71, 61.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1170 (4.53, 0.63, 62.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1171 (4.53, 4.36, 60.31 ppm): 11 chemical-shift based assignments, quality = 0.868, support = 4.13, residual support = 4.13: HA PRO 23 - HA VAL 4 2.27 +/- 0.54 96.253% * 97.3144% (0.87 4.13 4.13) = 99.987% kept HA LYS+ 20 - HA VAL 4 10.55 +/- 0.63 1.780% * 0.4496% (0.83 0.02 0.02) = 0.009% HA TYR 100 - HA VAL 4 28.96 +/- 9.50 0.448% * 0.2314% (0.43 0.02 0.02) = 0.001% HA PHE 91 - HA VAL 4 26.57 +/- 3.50 0.149% * 0.4263% (0.79 0.02 0.02) = 0.001% HA THR 41 - HA VAL 4 21.47 +/- 1.58 0.171% * 0.3265% (0.60 0.02 0.02) = 0.001% HA SER 45 - HA VAL 4 23.89 +/- 1.56 0.124% * 0.4388% (0.81 0.02 0.02) = 0.001% HB THR 11 - HA VAL 4 21.16 +/- 0.91 0.195% * 0.2691% (0.50 0.02 0.02) = 0.001% HB THR 10 - HA VAL 4 17.09 +/- 1.24 0.386% * 0.1185% (0.22 0.02 0.02) = 0.000% HA ASP- 93 - HA VAL 4 27.04 +/- 5.46 0.172% * 0.1954% (0.36 0.02 0.02) = 0.000% HA MET 96 - HA VAL 4 29.59 +/- 7.13 0.161% * 0.1467% (0.27 0.02 0.02) = 0.000% HA THR 14 - HA VAL 4 23.66 +/- 1.47 0.159% * 0.0832% (0.15 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 1172 (7.99, 4.36, 60.31 ppm): 4 chemical-shift based assignments, quality = 0.759, support = 6.2, residual support = 31.5: HN ALA 24 - HA VAL 4 2.01 +/- 0.39 99.427% * 99.2537% (0.76 6.20 31.52) = 99.998% kept HN ALA 65 - HA VAL 4 15.11 +/- 0.95 0.346% * 0.3691% (0.88 0.02 0.02) = 0.001% HD21 ASN 12 - HA VAL 4 22.80 +/- 2.53 0.155% * 0.1385% (0.33 0.02 0.02) = 0.000% HN LYS+ 109 - HA VAL 4 40.21 +/-15.11 0.072% * 0.2387% (0.57 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 1173 (8.85, 4.36, 60.31 ppm): 3 chemical-shift based assignments, quality = 0.858, support = 5.24, residual support = 35.9: O HN TYR 5 - HA VAL 4 2.32 +/- 0.10 99.357% * 99.8869% (0.86 10.0 5.24 35.94) = 100.000% kept HN MET 18 - HA VAL 4 15.57 +/- 0.90 0.342% * 0.0816% (0.70 1.0 0.02 0.02) = 0.000% HN THR 62 - HA VAL 4 16.38 +/- 1.00 0.301% * 0.0315% (0.27 1.0 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 1174 (8.37, 4.36, 60.31 ppm): 7 chemical-shift based assignments, quality = 0.724, support = 5.79, residual support = 34.0: O HN VAL 4 - HA VAL 4 2.90 +/- 0.02 78.452% * 94.0280% (0.73 10.0 5.82 34.21) = 98.516% kept HN GLU- 3 - HA VAL 4 4.63 +/- 0.21 19.672% * 5.6415% (0.22 1.0 4.02 18.62) = 1.482% kept HN LEU 50 - HA VAL 4 13.26 +/- 1.15 0.900% * 0.0683% (0.53 1.0 0.02 0.02) = 0.001% HN ASP- 104 - HA VAL 4 33.28 +/-10.92 0.292% * 0.1126% (0.88 1.0 0.02 0.02) = 0.000% HN THR 11 - HA VAL 4 18.79 +/- 0.98 0.297% * 0.0728% (0.57 1.0 0.02 0.02) = 0.000% HN ASP- 105 - HA VAL 4 34.35 +/-12.02 0.254% * 0.0384% (0.30 1.0 0.02 0.02) = 0.000% HN ASN 88 - HA VAL 4 25.21 +/- 2.37 0.134% * 0.0384% (0.30 1.0 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 1175 (8.37, 0.63, 62.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1176 (5.38, 0.63, 62.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1177 (1.30, 1.69, 35.72 ppm): 11 chemical-shift based assignments, quality = 0.35, support = 3.04, residual support = 4.19: QG LYS+ 21 - HB VAL 4 4.69 +/- 0.90 47.554% * 36.4241% (0.29 2.95 4.22) = 52.962% kept HB3 LYS+ 21 - HB VAL 4 6.21 +/- 1.53 26.345% * 57.5749% (0.42 3.19 4.22) = 46.379% kept HG2 LYS+ 20 - HB VAL 4 11.12 +/- 1.27 3.979% * 4.4464% (0.18 0.57 0.02) = 0.541% kept HB3 LEU 31 - HB VAL 4 9.30 +/- 1.32 7.478% * 0.1858% (0.22 0.02 0.02) = 0.042% QG2 THR 10 - HB VAL 4 12.97 +/- 1.19 2.740% * 0.3149% (0.37 0.02 0.02) = 0.026% HG12 ILE 48 - HB VAL 4 16.35 +/- 2.69 1.747% * 0.3611% (0.42 0.02 0.02) = 0.019% HG13 ILE 79 - HB VAL 4 11.89 +/- 2.07 3.849% * 0.0756% (0.09 0.02 0.02) = 0.009% HG3 LYS+ 58 - HB VAL 4 14.00 +/- 1.16 2.038% * 0.1302% (0.15 0.02 0.02) = 0.008% QG LYS+ 99 - HB VAL 4 26.11 +/- 9.22 2.963% * 0.0756% (0.09 0.02 0.02) = 0.007% QG LYS+ 92 - HB VAL 4 25.12 +/- 4.52 0.433% * 0.3524% (0.41 0.02 0.02) = 0.005% QB ALA 116 - HB VAL 4 49.05 +/-16.62 0.873% * 0.0589% (0.07 0.02 0.02) = 0.002% Distance limit 3.96 A violated in 2 structures by 0.58 A, kept. Peak 1178 (1.50, 0.63, 62.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1179 (1.30, 0.63, 62.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1180 (1.50, 0.71, 61.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1181 (4.22, 0.71, 61.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1182 (1.51, 1.69, 35.72 ppm): 8 chemical-shift based assignments, quality = 0.411, support = 1.23, residual support = 4.18: QD LYS+ 21 - HB VAL 4 5.64 +/- 1.46 57.271% * 92.5237% (0.41 1.25 4.22) = 99.063% kept QD LYS+ 32 - HB VAL 4 13.30 +/- 2.54 11.483% * 1.6099% (0.45 0.02 0.02) = 0.346% kept QG2 THR 10 - HB VAL 4 12.97 +/- 1.19 7.149% * 1.4967% (0.42 0.02 0.02) = 0.200% kept QD LYS+ 118 - HB VAL 4 57.94 +/-19.13 6.943% * 1.0414% (0.29 0.02 0.02) = 0.135% kept HG12 ILE 9 - HB VAL 4 14.81 +/- 1.73 4.011% * 1.1690% (0.32 0.02 0.02) = 0.088% QG LYS+ 33 - HB VAL 4 12.86 +/- 2.14 6.462% * 0.6618% (0.18 0.02 0.02) = 0.080% HB3 LYS+ 58 - HB VAL 4 14.56 +/- 1.51 4.562% * 0.6506% (0.18 0.02 0.02) = 0.055% HB3 ARG+ 47 - HB VAL 4 19.54 +/- 2.28 2.120% * 0.8470% (0.24 0.02 0.02) = 0.034% Distance limit 3.91 A violated in 14 structures by 1.81 A, kept. Peak 1183 (0.79, 5.41, 53.84 ppm): 3 chemical-shift based assignments, quality = 0.732, support = 1.93, residual support = 9.55: QD2 LEU 7 - HA TYR 5 4.29 +/- 0.68 87.591% * 98.5601% (0.73 1.93 9.56) = 99.894% kept QD2 LEU 28 - HA TYR 5 11.32 +/- 1.42 6.522% * 1.0198% (0.73 0.02 0.02) = 0.077% QD2 LEU 61 - HA TYR 5 15.54 +/- 3.12 5.887% * 0.4202% (0.30 0.02 0.02) = 0.029% Distance limit 4.64 A violated in 1 structures by 0.14 A, kept. Peak 1184 (0.64, 5.41, 53.84 ppm): 3 chemical-shift based assignments, quality = 0.362, support = 1.25, residual support = 32.5: QB ALA 24 - HA TYR 5 3.58 +/- 0.62 82.594% * 37.5332% (0.33 1.22 41.86) = 77.285% kept QD1 LEU 31 - HA TYR 5 7.07 +/- 1.31 14.801% * 61.3659% (0.48 1.38 0.82) = 22.644% kept QD1 ILE 48 - HA TYR 5 13.95 +/- 2.14 2.605% * 1.1009% (0.59 0.02 0.02) = 0.071% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 1185 (2.74, 2.59, 40.57 ppm): 2 chemical-shift based assignments, quality = 0.789, support = 4.62, residual support = 124.9: O T HB2 TYR 5 - HB3 TYR 5 1.75 +/- 0.00 99.856% * 99.9330% (0.79 10.0 10.00 4.62 124.85) = 100.000% kept HG2 GLU- 36 - HB3 TYR 5 15.73 +/- 1.06 0.144% * 0.0670% (0.53 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.44 A violated in 0 structures by 0.00 A, kept. Peak 1186 (2.59, 2.75, 40.57 ppm): 8 chemical-shift based assignments, quality = 0.59, support = 4.6, residual support = 124.0: O T HB3 TYR 5 - HB2 TYR 5 1.75 +/- 0.00 90.258% * 77.5181% (0.59 10.0 10.00 4.62 124.85) = 98.633% kept HB3 ASP- 75 - HB2 TYR 5 5.76 +/- 1.20 6.996% * 11.3959% (0.58 1.0 1.00 3.01 61.80) = 1.124% kept HB3 ASP- 6 - HB2 TYR 5 6.77 +/- 0.25 1.592% * 10.7766% (0.43 1.0 1.00 3.83 51.79) = 0.242% kept QE LYS+ 99 - HB2 TYR 5 24.54 +/- 8.36 0.376% * 0.0530% (0.40 1.0 1.00 0.02 0.02) = 0.000% HB3 HIS 80 - HB2 TYR 5 13.43 +/- 1.16 0.218% * 0.0818% (0.62 1.0 1.00 0.02 0.02) = 0.000% QB ASN 29 - HB2 TYR 5 12.93 +/- 0.99 0.239% * 0.0497% (0.38 1.0 1.00 0.02 0.02) = 0.000% QG MET 18 - HB2 TYR 5 12.82 +/- 1.32 0.273% * 0.0431% (0.33 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 93 - HB2 TYR 5 25.00 +/- 4.83 0.048% * 0.0818% (0.62 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.59 A violated in 0 structures by 0.00 A, kept. Peak 1187 (1.65, 2.75, 40.57 ppm): 13 chemical-shift based assignments, quality = 0.574, support = 2.23, residual support = 11.3: HG LEU 7 - HB2 TYR 5 4.19 +/- 0.77 37.295% * 42.3373% (0.60 2.20 9.56) = 65.784% kept HB2 LEU 7 - HB2 TYR 5 5.96 +/- 0.58 13.159% * 49.6471% (0.62 2.49 9.56) = 27.218% kept HB VAL 73 - HB2 TYR 5 5.15 +/- 1.89 31.090% * 5.2418% (0.11 1.50 35.58) = 6.790% kept QD LYS+ 99 - HB2 TYR 5 23.91 +/- 7.75 5.758% * 0.3333% (0.52 0.02 0.02) = 0.080% HB3 LYS+ 58 - HB2 TYR 5 10.09 +/- 1.41 3.087% * 0.3989% (0.62 0.02 0.02) = 0.051% QG2 THR 10 - HB2 TYR 5 10.15 +/- 1.07 2.778% * 0.2334% (0.37 0.02 0.02) = 0.027% HG2 LYS+ 34 - HB2 TYR 5 10.07 +/- 1.29 3.189% * 0.1498% (0.23 0.02 0.02) = 0.020% HD3 LYS+ 34 - HB2 TYR 5 11.12 +/- 1.03 2.032% * 0.1232% (0.19 0.02 0.02) = 0.010% QB LYS+ 118 - HB2 TYR 5 55.61 +/-17.97 0.455% * 0.3684% (0.58 0.02 0.02) = 0.007% HB2 ARG+ 47 - HB2 TYR 5 16.57 +/- 2.17 0.691% * 0.2259% (0.35 0.02 0.02) = 0.007% QD LYS+ 92 - HB2 TYR 5 23.27 +/- 3.33 0.261% * 0.2898% (0.45 0.02 0.02) = 0.003% QD LYS+ 119 - HB2 TYR 5 60.29 +/-18.24 0.106% * 0.3462% (0.54 0.02 0.02) = 0.002% QD LYS+ 120 - HB2 TYR 5 63.24 +/-18.46 0.099% * 0.3050% (0.48 0.02 0.02) = 0.001% Distance limit 4.31 A violated in 0 structures by 0.05 A, kept. Peak 1188 (0.81, 2.75, 40.57 ppm): 6 chemical-shift based assignments, quality = 0.256, support = 3.1, residual support = 9.36: QD2 LEU 7 - HB2 TYR 5 3.20 +/- 0.89 73.415% * 83.6926% (0.26 3.15 9.56) = 97.849% kept QG2 ILE 79 - HB2 TYR 5 7.78 +/- 1.39 8.811% * 13.5365% (0.17 0.75 0.22) = 1.899% kept QD2 LEU 61 - HB2 TYR 5 13.25 +/- 3.15 7.901% * 1.2889% (0.62 0.02 0.02) = 0.162% kept QD2 LEU 28 - HB2 TYR 5 8.96 +/- 1.54 5.750% * 0.6288% (0.30 0.02 0.02) = 0.058% HG LEU 71 - HB2 TYR 5 10.22 +/- 0.70 3.376% * 0.5311% (0.26 0.02 0.02) = 0.029% QG2 VAL 84 - HB2 TYR 5 16.69 +/- 1.52 0.747% * 0.3221% (0.16 0.02 0.02) = 0.004% Distance limit 3.86 A violated in 1 structures by 0.13 A, kept. Peak 1190 (6.44, 5.41, 53.84 ppm): 1 chemical-shift based assignment, quality = 0.695, support = 3.6, residual support = 124.9: T QE TYR 5 - HA TYR 5 4.48 +/- 0.29 100.000% *100.0000% (0.70 10.00 3.60 124.85) = 100.000% kept Distance limit 4.68 A violated in 0 structures by 0.05 A, kept. Peak 1191 (6.71, 5.41, 53.84 ppm): 2 chemical-shift based assignments, quality = 0.72, support = 5.72, residual support = 124.9: T QD TYR 5 - HA TYR 5 2.26 +/- 0.35 99.250% * 99.9221% (0.72 10.00 5.72 124.85) = 99.999% kept QD PHE 51 - HA TYR 5 12.21 +/- 0.80 0.750% * 0.0779% (0.56 1.00 0.02 0.02) = 0.001% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 1192 (7.58, 5.41, 53.84 ppm): 4 chemical-shift based assignments, quality = 0.236, support = 5.1, residual support = 52.8: HN ASP- 75 - HA TYR 5 4.53 +/- 0.48 58.797% * 72.6252% (0.25 5.46 61.80) = 85.028% kept HN TYR 77 - HA TYR 5 6.12 +/- 0.92 29.722% * 24.4102% (0.15 3.16 1.53) = 14.447% kept HN LYS+ 21 - HA TYR 5 8.36 +/- 0.52 9.989% * 2.5848% (0.30 0.16 3.47) = 0.514% kept HE21 GLN 56 - HA TYR 5 15.64 +/- 0.97 1.492% * 0.3798% (0.36 0.02 0.02) = 0.011% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 1193 (8.86, 5.41, 53.84 ppm): 3 chemical-shift based assignments, quality = 0.735, support = 5.75, residual support = 124.9: O HN TYR 5 - HA TYR 5 2.94 +/- 0.01 98.367% * 99.8882% (0.73 10.0 5.75 124.85) = 99.999% kept HN MET 18 - HA TYR 5 13.41 +/- 1.25 1.169% * 0.0896% (0.66 1.0 0.02 0.02) = 0.001% HN THR 62 - HA TYR 5 17.85 +/- 1.25 0.464% * 0.0222% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 1194 (9.24, 5.41, 53.84 ppm): 3 chemical-shift based assignments, quality = 0.707, support = 6.38, residual support = 49.8: O HN ASP- 6 - HA TYR 5 2.35 +/- 0.07 81.662% * 76.5413% (0.71 10.0 6.38 51.79) = 93.725% kept HN GLY 76 - HA TYR 5 4.87 +/- 1.03 17.897% * 23.3801% (0.68 1.0 6.39 20.86) = 6.274% kept HN HIS 80 - HA TYR 5 13.54 +/- 0.84 0.441% * 0.0786% (0.73 1.0 0.02 0.02) = 0.001% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 1195 (6.71, 2.75, 40.57 ppm): 2 chemical-shift based assignments, quality = 0.612, support = 5.72, residual support = 124.7: O T QD TYR 5 - HB2 TYR 5 2.31 +/- 0.04 98.801% * 90.7472% (0.61 10.0 10.00 5.72 124.85) = 99.876% kept T QD PHE 51 - HB2 TYR 5 10.31 +/- 0.91 1.199% * 9.2528% (0.48 1.0 10.00 0.26 0.02) = 0.124% kept Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 1196 (8.86, 2.75, 40.57 ppm): 3 chemical-shift based assignments, quality = 0.625, support = 5.59, residual support = 124.9: O HN TYR 5 - HB2 TYR 5 2.36 +/- 0.25 98.797% * 99.8882% (0.62 10.0 5.59 124.85) = 99.999% kept HN MET 18 - HB2 TYR 5 12.49 +/- 1.16 0.763% * 0.0896% (0.56 1.0 0.02 0.02) = 0.001% HN THR 62 - HB2 TYR 5 14.97 +/- 1.33 0.440% * 0.0222% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 1197 (9.25, 2.75, 40.57 ppm): 3 chemical-shift based assignments, quality = 0.623, support = 6.52, residual support = 44.2: HN ASP- 6 - HB2 TYR 5 4.03 +/- 0.16 64.555% * 59.6059% (0.62 7.13 51.79) = 75.511% kept HN GLY 76 - HB2 TYR 5 5.39 +/- 0.87 32.063% * 38.7473% (0.62 4.64 20.86) = 24.380% kept HN HIS 80 - HB2 TYR 5 11.20 +/- 1.06 3.382% * 1.6468% (0.56 0.22 0.02) = 0.109% kept Distance limit 3.92 A violated in 0 structures by 0.06 A, kept. Peak 1198 (6.71, 2.59, 40.57 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 5.48, residual support = 124.6: O T QD TYR 5 - HB3 TYR 5 2.72 +/- 0.05 97.875% * 92.0287% (0.80 10.0 10.00 5.49 124.85) = 99.812% kept T QD PHE 51 - HB3 TYR 5 9.93 +/- 0.78 2.125% * 7.9713% (0.62 1.0 10.00 0.22 0.02) = 0.188% kept Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 1199 (8.86, 2.59, 40.57 ppm): 3 chemical-shift based assignments, quality = 0.817, support = 5.62, residual support = 124.8: O HN TYR 5 - HB3 TYR 5 3.54 +/- 0.06 95.817% * 99.8882% (0.82 10.0 5.62 124.85) = 99.997% kept HN MET 18 - HB3 TYR 5 11.89 +/- 1.22 3.034% * 0.0896% (0.73 1.0 0.02 0.02) = 0.003% HN THR 62 - HB3 TYR 5 15.94 +/- 1.36 1.149% * 0.0222% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 1200 (9.23, 2.59, 40.57 ppm): 3 chemical-shift based assignments, quality = 0.636, support = 5.75, residual support = 42.3: HN ASP- 6 - HB3 TYR 5 2.88 +/- 0.20 62.885% * 56.2736% (0.65 6.03 51.79) = 69.373% kept HN GLY 76 - HB3 TYR 5 3.78 +/- 0.84 35.909% * 43.5013% (0.59 5.14 20.86) = 30.622% kept HN HIS 80 - HB3 TYR 5 11.17 +/- 0.85 1.206% * 0.2250% (0.79 0.02 0.02) = 0.005% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 1201 (8.93, 4.96, 54.16 ppm): 3 chemical-shift based assignments, quality = 0.733, support = 5.01, residual support = 35.0: O HN LEU 7 - HA ASP- 6 2.30 +/- 0.07 99.135% * 99.9378% (0.73 10.0 5.01 35.02) = 100.000% kept HN SER 27 - HA ASP- 6 12.67 +/- 0.90 0.639% * 0.0311% (0.23 1.0 0.02 0.02) = 0.000% HN VAL 43 - HA ASP- 6 18.04 +/- 1.49 0.226% * 0.0311% (0.23 1.0 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 1202 (4.95, 2.78, 40.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1203 (9.23, 2.78, 40.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1204 (2.61, 2.78, 40.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1205 (2.78, 2.61, 40.90 ppm): 3 chemical-shift based assignments, quality = 0.297, support = 0.02, residual support = 50.0: HB2 ASP- 6 - HB3 TYR 5 5.00 +/- 0.22 94.905% * 40.9386% (0.30 0.02 51.79) = 96.620% kept QB ASN 88 - HB3 TYR 5 20.05 +/- 2.68 1.894% * 40.6666% (0.30 0.02 0.02) = 1.915% kept HG2 GLU- 36 - HB3 TYR 5 15.73 +/- 1.06 3.201% * 18.3949% (0.13 0.02 0.02) = 1.464% kept Distance limit 2.66 A violated in 20 structures by 2.34 A, eliminated. Peak unassigned. Peak 1207 (4.96, 2.61, 40.90 ppm): 3 chemical-shift based assignments, quality = 0.3, support = 3.97, residual support = 51.8: T HA ASP- 6 - HB3 TYR 5 4.54 +/- 0.10 83.866% * 99.8554% (0.30 10.00 3.97 51.79) = 99.987% kept HA GLU- 19 - HB3 TYR 5 9.14 +/- 1.13 12.326% * 0.0646% (0.19 1.00 0.02 0.02) = 0.010% HA ILE 48 - HB3 TYR 5 13.16 +/- 1.15 3.807% * 0.0800% (0.24 1.00 0.02 0.02) = 0.004% Distance limit 4.01 A violated in 0 structures by 0.53 A, kept. Peak 1208 (9.23, 2.61, 40.90 ppm): 3 chemical-shift based assignments, quality = 0.233, support = 5.75, residual support = 42.3: HN ASP- 6 - HB3 TYR 5 2.88 +/- 0.20 62.885% * 56.2736% (0.24 6.03 51.79) = 69.373% kept HN GLY 76 - HB3 TYR 5 3.78 +/- 0.84 35.909% * 43.5013% (0.22 5.14 20.86) = 30.622% kept HN HIS 80 - HB3 TYR 5 11.17 +/- 0.85 1.206% * 0.2250% (0.29 0.02 0.02) = 0.005% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 1209 (2.60, 1.66, 26.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1210 (2.74, 1.66, 26.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1211 (2.59, 0.87, 26.34 ppm): 8 chemical-shift based assignments, quality = 0.71, support = 2.19, residual support = 7.76: HB3 TYR 5 - QD1 LEU 50 4.97 +/- 0.84 40.976% * 41.7665% (0.74 1.00 2.33 10.09) = 72.083% kept HB3 HIS 80 - QD1 LEU 50 7.24 +/- 0.73 16.008% * 23.5654% (0.74 1.00 1.31 2.85) = 15.889% kept HB3 ASP- 6 - QD1 LEU 50 8.51 +/- 1.06 8.043% * 31.3683% (0.46 1.00 2.83 0.27) = 10.626% kept T QG MET 18 - QD1 LEU 50 9.78 +/- 2.02 12.338% * 2.2182% (0.46 10.00 0.02 0.02) = 1.153% kept HB3 ASP- 75 - QD1 LEU 50 8.26 +/- 0.89 9.604% * 0.3172% (0.66 1.00 0.02 0.02) = 0.128% kept QB ASN 29 - QD1 LEU 50 9.23 +/- 0.92 8.911% * 0.1924% (0.40 1.00 0.02 0.02) = 0.072% HB3 ASP- 93 - QD1 LEU 50 17.95 +/- 3.97 1.947% * 0.3649% (0.76 1.00 0.02 0.02) = 0.030% QE LYS+ 99 - QD1 LEU 50 18.51 +/- 5.84 2.174% * 0.2070% (0.43 1.00 0.02 0.02) = 0.019% Distance limit 4.05 A violated in 4 structures by 0.69 A, kept. Peak 1212 (2.75, 0.87, 26.34 ppm): 4 chemical-shift based assignments, quality = 0.661, support = 2.83, residual support = 9.75: HB2 TYR 5 - QD1 LEU 50 4.63 +/- 0.84 71.390% * 84.4099% (0.68 2.83 10.09) = 96.519% kept HB2 ASP- 6 - QD1 LEU 50 8.29 +/- 1.11 14.145% * 14.9652% (0.12 2.92 0.27) = 3.390% kept HG2 GLU- 36 - QD1 LEU 50 9.90 +/- 1.10 10.098% * 0.5084% (0.58 0.02 0.02) = 0.082% QB ASN 88 - QD1 LEU 50 14.06 +/- 2.08 4.368% * 0.1165% (0.13 0.02 0.02) = 0.008% Distance limit 4.23 A violated in 1 structures by 0.50 A, kept. Peak 1213 (2.59, 0.79, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1214 (2.74, 0.79, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1215 (3.31, 0.79, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1216 (4.33, 0.79, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1217 (4.92, 0.87, 26.34 ppm): 1 chemical-shift based assignment, quality = 0.285, support = 0.02, residual support = 0.242: HA GLU- 60 - QD1 LEU 50 7.25 +/- 0.87 100.000% *100.0000% (0.28 0.02 0.24) = 100.000% kept Distance limit 4.62 A violated in 18 structures by 2.63 A, eliminated. Peak unassigned. Peak 1218 (5.16, 0.87, 26.34 ppm): 2 chemical-shift based assignments, quality = 0.703, support = 4.24, residual support = 25.4: T HA LEU 7 - QD1 LEU 50 5.83 +/- 1.43 42.073% * 89.3674% (0.75 10.00 4.20 21.40) = 85.925% kept HA PHE 51 - QD1 LEU 50 4.69 +/- 0.83 57.927% * 10.6326% (0.40 1.00 4.48 50.11) = 14.075% kept Distance limit 4.38 A violated in 0 structures by 0.25 A, kept. Peak 1219 (4.92, 0.79, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1220 (5.16, 1.66, 26.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1221 (4.97, 1.65, 46.40 ppm): 3 chemical-shift based assignments, quality = 0.368, support = 3.65, residual support = 33.3: HA ASP- 6 - HB2 LEU 7 5.28 +/- 0.31 48.710% * 93.7195% (0.38 3.80 35.02) = 95.083% kept HA GLU- 19 - HB2 LEU 7 5.91 +/- 1.21 38.591% * 6.0381% (0.12 0.75 0.02) = 4.853% kept HA ILE 48 - HB2 LEU 7 9.33 +/- 1.61 12.699% * 0.2424% (0.19 0.02 0.02) = 0.064% Distance limit 4.84 A violated in 0 structures by 0.12 A, kept. Peak 1222 (6.50, 1.65, 46.40 ppm): 1 chemical-shift based assignment, quality = 0.497, support = 2.76, residual support = 45.6: T QE TYR 22 - HB2 LEU 7 3.88 +/- 1.11 100.000% *100.0000% (0.50 10.00 2.76 45.56) = 100.000% kept Distance limit 5.13 A violated in 0 structures by 0.08 A, kept. Peak 1223 (6.92, 1.65, 46.40 ppm): 4 chemical-shift based assignments, quality = 0.407, support = 3.88, residual support = 42.2: QD TYR 22 - HB2 LEU 7 3.50 +/- 1.04 70.480% * 70.4844% (0.42 4.14 45.56) = 87.431% kept QD TYR 77 - HB2 LEU 7 6.04 +/- 0.98 24.555% * 29.0480% (0.34 2.07 18.77) = 12.553% kept HD22 ASN 88 - HB2 LEU 7 16.07 +/- 2.35 1.437% * 0.3767% (0.46 0.02 0.02) = 0.010% HN GLY 59 - HB2 LEU 7 10.60 +/- 1.38 3.528% * 0.0909% (0.11 0.02 0.02) = 0.006% Distance limit 4.89 A violated in 0 structures by 0.01 A, kept. Peak 1224 (8.11, 1.36, 46.40 ppm): 7 chemical-shift based assignments, quality = 0.48, support = 4.25, residual support = 27.7: HN GLU- 8 - HB3 LEU 7 3.17 +/- 0.56 89.904% * 98.1279% (0.48 4.25 27.73) = 99.967% kept HN GLY 25 - HB3 LEU 7 10.37 +/- 1.33 4.519% * 0.3284% (0.34 0.02 0.02) = 0.017% HN THR 2 - HB3 LEU 7 15.63 +/- 1.37 1.120% * 0.4288% (0.45 0.02 0.02) = 0.005% HN LEU 71 - HB3 LEU 7 12.05 +/- 0.95 2.271% * 0.1966% (0.20 0.02 0.02) = 0.005% HN THR 106 - HB3 LEU 7 32.65 +/-10.51 0.715% * 0.3093% (0.32 0.02 0.02) = 0.003% HN TYR 100 - HB3 LEU 7 24.46 +/- 8.07 1.351% * 0.1476% (0.15 0.02 0.02) = 0.002% HN LYS+ 119 - HB3 LEU 7 63.26 +/-19.45 0.120% * 0.4614% (0.48 0.02 0.02) = 0.001% Distance limit 4.15 A violated in 0 structures by 0.01 A, kept. Peak 1225 (8.92, 1.66, 26.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1226 (8.92, 1.36, 46.40 ppm): 2 chemical-shift based assignments, quality = 0.48, support = 5.31, residual support = 86.4: O HN LEU 7 - HB3 LEU 7 3.48 +/- 0.52 98.696% * 99.9209% (0.48 10.0 5.31 86.41) = 99.999% kept HN VAL 43 - HB3 LEU 7 15.70 +/- 1.74 1.304% * 0.0791% (0.38 1.0 0.02 0.02) = 0.001% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 1227 (8.11, 1.65, 46.40 ppm): 7 chemical-shift based assignments, quality = 0.481, support = 3.94, residual support = 27.7: HN GLU- 8 - HB2 LEU 7 3.28 +/- 0.48 91.327% * 97.9848% (0.48 3.95 27.73) = 99.970% kept HN GLY 25 - HB2 LEU 7 10.38 +/- 0.94 3.930% * 0.3535% (0.34 0.02 0.02) = 0.016% HN THR 2 - HB2 LEU 7 15.86 +/- 1.36 1.072% * 0.4616% (0.45 0.02 0.02) = 0.006% HN LEU 71 - HB2 LEU 7 12.39 +/- 0.83 1.952% * 0.2116% (0.20 0.02 0.02) = 0.005% HN TYR 100 - HB2 LEU 7 24.40 +/- 8.04 1.209% * 0.1589% (0.15 0.02 0.02) = 0.002% HN THR 106 - HB2 LEU 7 32.46 +/-10.54 0.372% * 0.3329% (0.32 0.02 0.02) = 0.001% HN LYS+ 119 - HB2 LEU 7 63.02 +/-19.42 0.138% * 0.4967% (0.48 0.02 0.02) = 0.001% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 1228 (8.92, 1.65, 46.40 ppm): 2 chemical-shift based assignments, quality = 0.481, support = 5.65, residual support = 86.4: O HN LEU 7 - HB2 LEU 7 3.15 +/- 0.35 99.003% * 99.9209% (0.48 10.0 5.65 86.41) = 99.999% kept HN VAL 43 - HB2 LEU 7 15.12 +/- 1.34 0.997% * 0.0791% (0.38 1.0 0.02 0.02) = 0.001% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 1229 (8.91, 5.16, 53.52 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 5.34, residual support = 86.4: O HN LEU 7 - HA LEU 7 2.92 +/- 0.02 99.497% * 99.8896% (0.84 10.0 5.34 86.41) = 99.999% kept HN VAL 43 - HA LEU 7 17.39 +/- 1.41 0.503% * 0.1104% (0.92 1.0 0.02 0.02) = 0.001% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 1230 (8.11, 5.16, 53.52 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 4.12, residual support = 27.7: O HN GLU- 8 - HA LEU 7 2.40 +/- 0.12 97.334% * 99.5959% (0.97 10.0 4.12 27.73) = 99.998% kept HN GLY 25 - HA LEU 7 11.48 +/- 1.04 0.985% * 0.0709% (0.69 1.0 0.02 0.02) = 0.001% HN THR 2 - HA LEU 7 15.58 +/- 1.19 0.388% * 0.0926% (0.90 1.0 0.02 0.02) = 0.000% HN LEU 71 - HA LEU 7 13.53 +/- 0.85 0.585% * 0.0424% (0.41 1.0 0.02 0.02) = 0.000% HN TYR 100 - HA LEU 7 25.49 +/- 8.75 0.511% * 0.0319% (0.31 1.0 0.02 0.02) = 0.000% HN THR 106 - HA LEU 7 33.62 +/-10.89 0.125% * 0.0668% (0.65 1.0 0.02 0.02) = 0.000% HN LYS+ 119 - HA LEU 7 63.82 +/-19.99 0.073% * 0.0996% (0.97 1.0 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 1231 (9.24, 5.16, 53.52 ppm): 3 chemical-shift based assignments, quality = 0.956, support = 5.73, residual support = 26.7: HN GLY 76 - HA LEU 7 3.66 +/- 0.84 63.978% * 52.9803% (0.95 5.99 23.20) = 70.567% kept HN ASP- 6 - HA LEU 7 5.00 +/- 0.16 30.163% * 46.8363% (0.98 5.11 35.02) = 29.411% kept HN HIS 80 - HA LEU 7 8.83 +/- 0.91 5.859% * 0.1834% (0.98 0.02 0.02) = 0.022% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 1232 (6.71, 0.79, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1233 (6.92, 0.79, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1234 (7.60, 0.79, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1235 (8.12, 0.79, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1236 (9.24, 0.79, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1237 (8.92, 0.79, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1238 (8.92, 0.87, 26.34 ppm): 2 chemical-shift based assignments, quality = 0.732, support = 3.45, residual support = 21.4: HN LEU 7 - QD1 LEU 50 5.95 +/- 1.27 84.466% * 99.5440% (0.73 3.46 21.40) = 99.916% kept HN VAL 43 - QD1 LEU 50 11.92 +/- 1.07 15.534% * 0.4560% (0.58 0.02 0.02) = 0.084% Distance limit 4.33 A violated in 9 structures by 1.62 A, kept. Peak 1240 (6.92, 0.87, 26.34 ppm): 4 chemical-shift based assignments, quality = 0.584, support = 4.43, residual support = 11.5: QD TYR 22 - QD1 LEU 50 3.76 +/- 1.43 41.083% * 61.7984% (0.63 5.16 13.98) = 64.090% kept QD TYR 77 - QD1 LEU 50 3.44 +/- 1.29 41.538% * 31.6819% (0.52 3.22 6.72) = 33.221% kept HN GLY 59 - QD1 LEU 50 5.18 +/- 0.98 17.020% * 6.2550% (0.17 1.96 11.72) = 2.687% kept HD22 ASN 88 - QD1 LEU 50 14.55 +/- 2.04 0.359% * 0.2646% (0.70 0.02 0.02) = 0.002% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 1241 (6.71, 0.87, 26.34 ppm): 2 chemical-shift based assignments, quality = 0.745, support = 3.21, residual support = 15.8: T QD TYR 5 - QD1 LEU 50 4.33 +/- 0.57 59.103% * 80.6962% (0.76 10.00 2.83 10.09) = 85.798% kept QD PHE 51 - QD1 LEU 50 5.10 +/- 0.60 40.897% * 19.3038% (0.66 1.00 5.52 50.11) = 14.202% kept Distance limit 4.24 A violated in 0 structures by 0.07 A, kept. Peak 1242 (6.47, 0.87, 26.34 ppm): 1 chemical-shift based assignment, quality = 0.211, support = 1.77, residual support = 10.1: T QE TYR 5 - QD1 LEU 50 5.45 +/- 0.73 100.000% *100.0000% (0.21 10.00 1.77 10.09) = 100.000% kept Distance limit 4.64 A violated in 4 structures by 0.89 A, kept. Peak 1243 (8.12, 0.87, 26.34 ppm): 7 chemical-shift based assignments, quality = 0.709, support = 2.96, residual support = 1.91: HN GLU- 8 - QD1 LEU 50 6.50 +/- 1.30 30.926% * 88.9155% (0.75 3.20 2.11) = 90.009% kept HN LEU 71 - QD1 LEU 50 6.15 +/- 1.16 31.061% * 6.9671% (0.17 1.12 0.12) = 7.084% kept HN GLY 25 - QD1 LEU 50 6.09 +/- 1.21 31.386% * 2.7584% (0.68 0.11 0.02) = 2.834% kept HN THR 2 - QD1 LEU 50 12.36 +/- 1.17 3.613% * 0.3850% (0.52 0.02 0.02) = 0.046% HN TYR 100 - QD1 LEU 50 20.31 +/- 5.77 1.431% * 0.2949% (0.40 0.02 0.02) = 0.014% HN THR 106 - QD1 LEU 50 26.99 +/- 8.69 1.317% * 0.2304% (0.31 0.02 0.02) = 0.010% HN LYS+ 119 - QD1 LEU 50 52.67 +/-15.52 0.265% * 0.4488% (0.61 0.02 0.02) = 0.004% Distance limit 4.69 A violated in 0 structures by 0.30 A, kept. Peak 1244 (7.67, 0.87, 26.34 ppm): 3 chemical-shift based assignments, quality = 0.527, support = 2.88, residual support = 5.47: HN GLY 72 - QD1 LEU 50 5.02 +/- 1.05 30.128% * 61.7725% (0.63 3.25 7.24) = 65.828% kept HN VAL 73 - QD1 LEU 50 3.70 +/- 0.89 59.364% * 11.5523% (0.15 2.56 2.90) = 24.257% kept HN LYS+ 33 - QD1 LEU 50 7.76 +/- 0.81 10.508% * 26.6753% (0.73 1.21 0.02) = 9.915% kept Distance limit 5.03 A violated in 0 structures by 0.01 A, kept. Peak 1245 (5.53, 1.50, 27.95 ppm): 1 chemical-shift based assignment, quality = 0.698, support = 4.41, residual support = 62.4: O T HA ILE 9 - HG12 ILE 9 3.38 +/- 0.71 100.000% *100.0000% (0.70 10.0 10.00 4.41 62.40) = 100.000% kept Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 1246 (4.86, 0.84, 59.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1247 (5.21, 0.84, 59.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1248 (2.56, 2.01, 39.28 ppm): 6 chemical-shift based assignments, quality = 0.387, support = 2.64, residual support = 28.2: T QG MET 18 - HB ILE 9 5.10 +/- 1.94 57.347% * 80.4314% (0.41 10.00 2.89 31.92) = 88.256% kept T QG MET 18 - HB ILE 79 7.54 +/- 1.75 32.093% * 19.0863% (0.23 10.00 0.82 0.41) = 11.720% kept HB2 ASP- 90 - HB ILE 9 14.01 +/- 3.27 4.643% * 0.1303% (0.66 1.00 0.02 0.02) = 0.012% HB3 ASP- 44 - HB ILE 9 17.67 +/- 2.27 1.601% * 0.1758% (0.89 1.00 0.02 0.02) = 0.005% HB3 ASP- 44 - HB ILE 79 16.89 +/- 1.11 1.953% * 0.1012% (0.51 1.00 0.02 0.02) = 0.004% HB2 ASP- 90 - HB ILE 79 16.06 +/- 2.79 2.364% * 0.0750% (0.38 1.00 0.02 0.02) = 0.003% Distance limit 4.48 A violated in 3 structures by 0.53 A, kept. Peak 1249 (5.01, 2.01, 39.28 ppm): 2 chemical-shift based assignments, quality = 0.793, support = 0.02, residual support = 0.02: HA PHE 16 - HB ILE 9 9.13 +/- 3.05 62.440% * 63.4651% (0.89 0.02 0.02) = 74.278% kept HA PHE 16 - HB ILE 79 11.57 +/- 1.82 37.560% * 36.5349% (0.51 0.02 0.02) = 25.722% kept Distance limit 4.65 A violated in 19 structures by 3.58 A, eliminated. Peak unassigned. Peak 1250 (5.54, 2.01, 39.28 ppm): 2 chemical-shift based assignments, quality = 0.823, support = 5.08, residual support = 53.2: O T HA ILE 9 - HB ILE 9 2.65 +/- 0.34 69.318% * 63.4651% (0.90 10.0 10.00 5.59 62.40) = 79.693% kept T HA ILE 9 - HB ILE 79 4.78 +/- 1.65 30.682% * 36.5349% (0.52 1.0 10.00 3.10 16.89) = 20.307% kept Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 1251 (5.53, 1.44, 27.95 ppm): 3 chemical-shift based assignments, quality = 0.651, support = 4.63, residual support = 56.8: O T HA ILE 9 - HG13 ILE 9 3.23 +/- 0.43 74.217% * 59.1915% (0.70 10.0 10.00 4.95 62.40) = 88.839% kept T HA ILE 9 - HG12 ILE 79 6.80 +/- 1.67 15.074% * 26.3172% (0.31 1.0 10.00 2.18 16.89) = 8.022% kept T HA ILE 9 - HG2 ARG+ 78 7.59 +/- 1.88 10.709% * 14.4913% (0.19 1.0 10.00 1.80 1.33) = 3.138% kept Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 1252 (9.16, 5.53, 58.37 ppm): 2 chemical-shift based assignments, quality = 0.129, support = 5.3, residual support = 56.3: O HN ILE 9 - HA ILE 9 2.87 +/- 0.05 73.358% * 70.1311% (0.12 10.0 5.21 62.40) = 86.604% kept HN ILE 79 - HA ILE 9 4.92 +/- 1.45 26.642% * 29.8689% (0.18 1.0 5.90 16.89) = 13.396% kept Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 1253 (9.46, 5.53, 58.37 ppm): 2 chemical-shift based assignments, quality = 0.784, support = 5.46, residual support = 40.4: O HN THR 10 - HA ILE 9 2.25 +/- 0.11 99.343% * 99.9689% (0.78 10.0 5.46 40.37) = 100.000% kept HN LYS+ 58 - HA ILE 9 12.49 +/- 1.28 0.657% * 0.0311% (0.24 1.0 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 1254 (8.86, 2.01, 39.28 ppm): 6 chemical-shift based assignments, quality = 0.796, support = 4.39, residual support = 30.2: HN MET 18 - HB ILE 9 4.64 +/- 2.75 52.345% * 89.6727% (0.81 4.59 31.92) = 94.660% kept HN MET 18 - HB ILE 79 6.55 +/- 1.55 27.485% * 9.4879% (0.47 0.84 0.41) = 5.259% kept HN TYR 5 - HB ILE 79 10.11 +/- 1.50 8.642% * 0.2508% (0.52 0.02 0.22) = 0.044% HN TYR 5 - HB ILE 9 13.22 +/- 0.97 3.056% * 0.4357% (0.91 0.02 0.02) = 0.027% HN THR 62 - HB ILE 79 12.93 +/- 2.74 7.046% * 0.0558% (0.12 0.02 0.02) = 0.008% HN THR 62 - HB ILE 9 17.01 +/- 2.75 1.426% * 0.0970% (0.20 0.02 0.02) = 0.003% Distance limit 4.56 A violated in 2 structures by 0.30 A, kept. Peak 1255 (9.16, 2.01, 39.28 ppm): 2 chemical-shift based assignments, quality = 0.307, support = 4.67, residual support = 61.5: O HN ILE 9 - HB ILE 9 2.97 +/- 0.71 67.773% * 96.0879% (0.31 10.0 4.74 62.40) = 98.101% kept HN ILE 9 - HB ILE 79 5.05 +/- 1.51 32.227% * 3.9121% (0.18 1.0 1.41 16.89) = 1.899% kept Distance limit 3.43 A violated in 0 structures by 0.04 A, kept. Peak 1257 (8.68, 0.84, 59.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1258 (9.17, 0.84, 59.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1259 (9.46, 0.84, 59.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1260 (9.17, 1.50, 27.95 ppm): 1 chemical-shift based assignment, quality = 0.303, support = 3.05, residual support = 16.9: HN ILE 79 - HG12 ILE 9 6.22 +/- 2.10 100.000% *100.0000% (0.30 3.05 16.89) = 100.000% kept Distance limit 4.12 A violated in 11 structures by 2.22 A, kept. Peak 1262 (9.17, 1.44, 27.95 ppm): 3 chemical-shift based assignments, quality = 0.184, support = 6.42, residual support = 87.9: HN ILE 79 - HG12 ILE 79 4.07 +/- 0.38 43.103% * 32.6772% (0.13 7.51 147.92) = 46.358% kept HN ILE 79 - HG13 ILE 9 6.43 +/- 2.15 20.519% * 51.6598% (0.30 5.28 16.89) = 34.888% kept HN ILE 79 - HG2 ARG+ 78 4.42 +/- 0.72 36.378% * 15.6630% (0.08 5.87 71.38) = 18.754% kept Distance limit 3.86 A violated in 0 structures by 0.02 A, kept. Peak 1263 (9.46, 1.44, 27.95 ppm): 6 chemical-shift based assignments, quality = 0.569, support = 4.83, residual support = 39.5: HN THR 10 - HG13 ILE 9 4.26 +/- 0.97 46.366% * 69.2238% (0.62 5.06 40.37) = 87.457% kept HN THR 10 - HG12 ILE 79 7.34 +/- 1.55 13.592% * 22.9832% (0.27 3.78 45.10) = 8.512% kept HN THR 10 - HG2 ARG+ 78 7.53 +/- 2.17 19.116% * 7.7169% (0.17 2.07 7.68) = 4.020% kept HN LYS+ 58 - HG12 ILE 79 8.57 +/- 1.51 9.585% * 0.0197% (0.04 0.02 0.02) = 0.005% HN LYS+ 58 - HG13 ILE 9 13.57 +/- 2.50 3.287% * 0.0444% (0.10 0.02 0.02) = 0.004% HN LYS+ 58 - HG2 ARG+ 78 8.96 +/- 1.43 8.055% * 0.0121% (0.03 0.02 0.02) = 0.003% Distance limit 4.86 A violated in 0 structures by 0.02 A, kept. Peak 1264 (6.50, 0.85, 53.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1265 (6.93, 0.85, 53.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1266 (9.17, 0.85, 53.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1267 (9.46, 0.85, 53.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1268 (8.91, 0.85, 53.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1269 (8.74, 0.85, 53.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1270 (6.50, 1.50, 27.95 ppm): 1 chemical-shift based assignment, quality = 0.723, support = 0.673, residual support = 1.15: QE TYR 22 - HG12 ILE 9 6.49 +/- 2.12 100.000% *100.0000% (0.72 0.67 1.15) = 100.000% kept Distance limit 4.92 A violated in 7 structures by 1.71 A, kept. Peak 1271 (6.50, 1.44, 27.95 ppm): 3 chemical-shift based assignments, quality = 0.588, support = 0.705, residual support = 0.923: QE TYR 22 - HG13 ILE 9 6.85 +/- 1.73 25.981% * 78.6012% (0.72 0.87 1.15) = 67.511% kept QE TYR 22 - HG12 ILE 79 4.47 +/- 2.25 56.895% * 15.4967% (0.32 0.38 0.50) = 29.148% kept QE TYR 22 - HG2 ARG+ 78 8.89 +/- 1.67 17.124% * 5.9021% (0.20 0.24 0.02) = 3.341% kept Distance limit 4.84 A violated in 2 structures by 0.28 A, kept. Peak 1272 (4.57, 1.02, 22.78 ppm): 8 chemical-shift based assignments, quality = 0.0129, support = 3.63, residual support = 39.8: O HB THR 10 - QG2 THR 10 2.16 +/- 0.01 96.849% * 98.0325% (0.01 10.0 3.63 39.76) = 99.988% kept HB THR 10 - QG1 VAL 43 10.49 +/- 1.94 1.335% * 0.4642% (0.06 1.0 0.02 0.02) = 0.007% HA ASP- 105 - QG1 VAL 43 23.31 +/- 7.81 0.716% * 0.5017% (0.07 1.0 0.02 0.02) = 0.004% HA TYR 100 - QG1 VAL 43 17.68 +/- 4.87 0.391% * 0.2378% (0.03 1.0 0.02 0.02) = 0.001% HA ASP- 112 - QG1 VAL 43 35.61 +/-12.17 0.135% * 0.5017% (0.07 1.0 0.02 0.02) = 0.001% HA TYR 100 - QG2 THR 10 18.35 +/- 4.83 0.367% * 0.0502% (0.01 1.0 0.02 0.02) = 0.000% HA ASP- 105 - QG2 THR 10 24.84 +/- 6.76 0.128% * 0.1060% (0.01 1.0 0.02 0.02) = 0.000% HA ASP- 112 - QG2 THR 10 37.12 +/-12.02 0.078% * 0.1060% (0.01 1.0 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 1273 (4.83, 1.02, 22.78 ppm): 10 chemical-shift based assignments, quality = 0.0168, support = 3.52, residual support = 37.8: O HA THR 10 - QG2 THR 10 2.71 +/- 0.43 54.021% * 34.8594% (0.02 10.0 1.00 3.63 39.76) = 75.130% kept T HA ILE 79 - QG2 THR 10 3.84 +/- 0.70 25.106% * 17.3107% (0.01 1.0 10.00 3.89 45.10) = 17.339% kept T HA ASN 12 - QG2 THR 10 6.93 +/- 0.61 3.919% * 34.4483% (0.03 1.0 10.00 1.36 1.95) = 5.386% kept T HA GLN 49 - QG2 THR 10 6.32 +/- 0.82 4.535% * 11.2983% (0.01 1.0 10.00 2.17 2.36) = 2.044% kept T HA THR 10 - QG1 VAL 43 10.95 +/- 1.92 0.963% * 1.6505% (0.09 1.0 10.00 0.02 0.02) = 0.063% HA ASN 12 - QG1 VAL 43 9.09 +/- 1.40 1.998% * 0.2397% (0.13 1.0 1.00 0.02 0.02) = 0.019% HA GLN 49 - QG1 VAL 43 7.34 +/- 1.35 6.199% * 0.0535% (0.03 1.0 1.00 0.02 0.02) = 0.013% HA ILE 79 - QG1 VAL 43 9.77 +/- 1.29 1.488% * 0.0820% (0.04 1.0 1.00 0.02 0.02) = 0.005% HA ASP- 54 - QG2 THR 10 11.47 +/- 2.51 1.538% * 0.0100% (0.01 1.0 1.00 0.02 0.02) = 0.001% HA ASP- 54 - QG1 VAL 43 18.29 +/- 1.88 0.233% * 0.0476% (0.02 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 1274 (4.84, 4.55, 29.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1275 (3.12, 1.02, 22.78 ppm): 4 chemical-shift based assignments, quality = 0.0682, support = 0.02, residual support = 0.02: HA VAL 73 - QG1 VAL 43 13.72 +/- 1.92 11.313% * 59.7025% (0.12 0.02 0.02) = 40.956% kept HA VAL 73 - QG2 THR 10 9.41 +/- 2.32 37.530% * 12.6097% (0.03 0.02 0.02) = 28.696% kept HB2 PHE 16 - QG1 VAL 43 16.18 +/- 3.01 14.058% * 22.8597% (0.05 0.02 0.02) = 19.487% kept HB2 PHE 16 - QG2 THR 10 9.37 +/- 1.17 37.099% * 4.8282% (0.01 0.02 0.02) = 10.862% kept Distance limit 3.96 A violated in 20 structures by 3.89 A, eliminated. Peak unassigned. Peak 1276 (0.89, 4.50, 30.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1277 (0.90, 1.10, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1278 (3.86, 1.10, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1279 (4.50, 1.10, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1280 (4.79, 1.10, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1281 (2.02, 1.10, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1282 (8.35, 1.02, 22.78 ppm): 22 chemical-shift based assignments, quality = 0.0265, support = 5.07, residual support = 37.0: HN THR 11 - QG2 THR 10 3.57 +/- 0.65 50.420% * 71.4318% (0.03 5.22 38.15) = 96.829% kept HN LEU 50 - QG2 THR 10 6.76 +/- 0.91 10.120% * 3.1973% (0.00 1.51 1.27) = 0.870% kept HN ASP- 83 - QG2 THR 10 8.00 +/- 0.84 6.248% * 5.0804% (0.01 0.71 0.02) = 0.853% kept HN ASN 88 - QG2 THR 10 10.58 +/- 1.23 2.597% * 8.5496% (0.02 0.72 0.55) = 0.597% kept HN ASP- 83 - QG1 VAL 43 8.58 +/- 0.83 5.203% * 3.1897% (0.07 0.09 0.02) = 0.446% kept HN THR 11 - QG1 VAL 43 10.15 +/- 1.49 4.293% * 1.2969% (0.13 0.02 0.02) = 0.150% kept HN ASN 88 - QG1 VAL 43 10.30 +/- 1.26 2.554% * 1.1249% (0.11 0.02 0.02) = 0.077% HN ASP- 105 - QG1 VAL 43 23.03 +/- 7.98 2.080% * 1.1249% (0.11 0.02 0.02) = 0.063% HN LEU 50 - QG1 VAL 43 8.67 +/- 1.43 5.788% * 0.2001% (0.02 0.02 0.02) = 0.031% HN ASP- 104 - QG1 VAL 43 22.07 +/- 6.75 0.913% * 0.8390% (0.08 0.02 0.02) = 0.021% HN GLU- 101 - QG1 VAL 43 18.37 +/- 5.23 1.070% * 0.6823% (0.07 0.02 0.02) = 0.020% HN GLU- 3 - QG1 VAL 43 19.11 +/- 1.79 0.379% * 0.9911% (0.10 0.02 0.02) = 0.010% HN ASP- 112 - QG1 VAL 43 35.36 +/-12.08 0.431% * 0.6823% (0.07 0.02 0.02) = 0.008% HN VAL 4 - QG1 VAL 43 17.83 +/- 1.76 0.479% * 0.4003% (0.04 0.02 0.02) = 0.005% HN GLN 56 - QG1 VAL 43 15.55 +/- 1.74 0.795% * 0.1755% (0.02 0.02 0.02) = 0.004% HN GLU- 3 - QG2 THR 10 16.38 +/- 0.88 0.639% * 0.2093% (0.02 0.02 0.02) = 0.004% HN GLN 56 - QG2 THR 10 9.87 +/- 1.77 3.367% * 0.0371% (0.00 0.02 0.02) = 0.003% HN GLU- 101 - QG2 THR 10 19.23 +/- 4.81 0.734% * 0.1441% (0.01 0.02 0.02) = 0.003% HN ASP- 105 - QG2 THR 10 24.47 +/- 7.01 0.432% * 0.2376% (0.02 0.02 0.02) = 0.003% HN VAL 4 - QG2 THR 10 14.67 +/- 0.92 0.904% * 0.0845% (0.01 0.02 0.02) = 0.002% HN ASP- 104 - QG2 THR 10 23.39 +/- 5.66 0.352% * 0.1772% (0.02 0.02 0.02) = 0.002% HN ASP- 112 - QG2 THR 10 36.91 +/-11.71 0.201% * 0.1441% (0.01 0.02 0.02) = 0.001% Distance limit 4.04 A violated in 0 structures by 0.03 A, kept. Peak 1283 (9.46, 1.02, 22.78 ppm): 4 chemical-shift based assignments, quality = 0.0265, support = 5.69, residual support = 39.7: HN THR 10 - QG2 THR 10 2.47 +/- 0.85 91.958% * 97.7011% (0.03 5.69 39.76) = 99.943% kept HN THR 10 - QG1 VAL 43 10.56 +/- 1.87 2.326% * 1.6257% (0.13 0.02 0.02) = 0.042% HN LYS+ 58 - QG1 VAL 43 11.64 +/- 1.47 1.497% * 0.5558% (0.04 0.02 0.02) = 0.009% HN LYS+ 58 - QG2 THR 10 8.77 +/- 1.07 4.220% * 0.1174% (0.01 0.02 0.02) = 0.006% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 1284 (7.35, 1.02, 22.78 ppm): 8 chemical-shift based assignments, quality = 0.0522, support = 1.23, residual support = 0.993: HN THR 41 - QG1 VAL 43 6.71 +/- 1.63 18.685% * 25.6792% (0.06 0.85 1.12) = 30.480% kept HD22 ASN 12 - QG2 THR 10 8.45 +/- 1.33 11.690% * 33.0566% (0.03 2.34 1.95) = 24.549% kept HN VAL 38 - QG1 VAL 43 7.29 +/- 2.18 17.423% * 21.8212% (0.10 0.42 0.12) = 24.151% kept HN VAL 38 - QG2 THR 10 8.81 +/- 3.11 18.689% * 16.3694% (0.02 1.50 0.74) = 19.434% kept HD22 ASN 12 - QG1 VAL 43 9.35 +/- 1.65 9.158% * 1.3402% (0.12 0.02 0.02) = 0.780% kept QE PHE 16 - QG1 VAL 43 13.03 +/- 2.29 3.819% * 1.3254% (0.12 0.02 0.02) = 0.322% kept QE PHE 16 - QG2 THR 10 7.63 +/- 1.30 12.223% * 0.2799% (0.03 0.02 0.02) = 0.217% kept HN THR 41 - QG2 THR 10 10.58 +/- 3.14 8.313% * 0.1280% (0.01 0.02 0.02) = 0.068% Distance limit 4.49 A violated in 4 structures by 0.63 A, kept. Not enough quality. Peak unassigned. Peak 1285 (8.35, 5.12, 59.66 ppm): 11 chemical-shift based assignments, quality = 0.923, support = 5.12, residual support = 18.5: O HN THR 11 - HA THR 11 2.87 +/- 0.05 77.128% * 92.1369% (0.92 10.0 5.14 18.63) = 99.300% kept HN ASN 88 - HA THR 11 8.31 +/- 1.62 4.963% * 6.2613% (0.80 1.0 1.57 0.02) = 0.434% kept HN ASP- 83 - HA THR 11 5.42 +/- 0.89 15.274% * 1.2398% (0.49 1.0 0.51 0.02) = 0.265% kept HN ASP- 105 - HA THR 11 28.68 +/- 8.32 0.349% * 0.0799% (0.80 1.0 0.02 0.02) = 0.000% HN LEU 50 - HA THR 11 12.44 +/- 0.91 1.010% * 0.0142% (0.14 1.0 0.02 0.11) = 0.000% HN GLU- 101 - HA THR 11 22.50 +/- 4.53 0.246% * 0.0485% (0.49 1.0 0.02 0.02) = 0.000% HN ASP- 104 - HA THR 11 27.40 +/- 6.55 0.191% * 0.0596% (0.60 1.0 0.02 0.02) = 0.000% HN GLU- 3 - HA THR 11 24.51 +/- 0.66 0.125% * 0.0704% (0.71 1.0 0.02 0.02) = 0.000% HN GLN 56 - HA THR 11 16.11 +/- 1.23 0.469% * 0.0125% (0.13 1.0 0.02 0.02) = 0.000% HN VAL 4 - HA THR 11 22.48 +/- 0.67 0.163% * 0.0284% (0.29 1.0 0.02 0.02) = 0.000% HN ASP- 112 - HA THR 11 43.64 +/-13.55 0.082% * 0.0485% (0.49 1.0 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 1286 (8.49, 5.12, 59.66 ppm): 4 chemical-shift based assignments, quality = 0.893, support = 5.15, residual support = 28.7: O HN ASN 12 - HA THR 11 2.37 +/- 0.17 97.294% * 99.7804% (0.89 10.0 5.15 28.72) = 99.999% kept HN GLU- 60 - HA THR 11 15.70 +/- 1.32 0.369% * 0.1025% (0.92 1.0 0.02 0.02) = 0.000% HN GLU- 89 - HA THR 11 8.94 +/- 1.24 2.139% * 0.0140% (0.13 1.0 0.02 0.02) = 0.000% HN LEU 68 - HA THR 11 19.11 +/- 1.04 0.198% * 0.1032% (0.92 1.0 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 1287 (8.67, 5.12, 59.66 ppm): 4 chemical-shift based assignments, quality = 0.38, support = 4.57, residual support = 18.3: HN ALA 81 - HA THR 11 4.28 +/- 0.92 73.887% * 98.5855% (0.38 4.57 18.36) = 99.854% kept HN VAL 84 - HA THR 11 7.77 +/- 1.18 16.766% * 0.5104% (0.45 0.02 0.02) = 0.117% kept HN THR 85 - HA THR 11 9.72 +/- 1.37 8.696% * 0.1837% (0.16 0.02 0.02) = 0.022% HN SER 67 - HA THR 11 22.29 +/- 1.19 0.652% * 0.7203% (0.64 0.02 0.02) = 0.006% Distance limit 3.61 A violated in 4 structures by 0.74 A, kept. Peak 1288 (8.50, 4.50, 30.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1289 (7.32, 1.10, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1290 (5.63, 1.10, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1291 (8.35, 1.10, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1292 (8.50, 1.10, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1293 (8.67, 1.10, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1294 (3.08, 2.82, 38.31 ppm): 5 chemical-shift based assignments, quality = 0.888, support = 4.99, residual support = 153.8: O T HB2 ASN 12 - HB3 ASN 12 1.75 +/- 0.00 96.798% * 99.3203% (0.89 10.0 10.00 4.99 153.81) = 99.996% kept HD2 ARG+ 47 - HB3 ASN 12 8.93 +/- 2.38 1.427% * 0.0967% (0.86 1.0 1.00 0.02 0.02) = 0.001% T HB2 TYR 107 - HB3 ASN 12 31.95 +/-10.05 0.298% * 0.4120% (0.37 1.0 10.00 0.02 0.02) = 0.001% HB2 PHE 91 - HB3 ASN 12 10.33 +/- 2.61 1.232% * 0.0982% (0.88 1.0 1.00 0.02 0.02) = 0.001% HE2 LYS+ 34 - HB3 ASN 12 15.96 +/- 3.39 0.244% * 0.0728% (0.65 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 1295 (2.82, 3.08, 38.31 ppm): 2 chemical-shift based assignments, quality = 0.882, support = 4.99, residual support = 153.8: O T HB3 ASN 12 - HB2 ASN 12 1.75 +/- 0.00 99.693% * 99.8422% (0.88 10.0 10.00 4.99 153.81) = 100.000% kept T HB3 ASN 12 - HB2 TYR 107 31.95 +/-10.05 0.307% * 0.1578% (0.14 1.0 10.00 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 1296 (0.68, 3.08, 38.31 ppm): 14 chemical-shift based assignments, quality = 0.432, support = 3.73, residual support = 51.0: QG1 VAL 82 - HB2 ASN 12 3.61 +/- 1.30 59.169% * 96.5846% (0.43 3.74 51.21) = 99.668% kept QD1 ILE 79 - HB2 ASN 12 10.86 +/- 2.53 5.437% * 2.0205% (0.12 0.28 0.02) = 0.192% kept QD1 ILE 48 - HB2 ASN 12 8.28 +/- 2.22 23.905% * 0.2647% (0.22 0.02 0.02) = 0.110% kept QD1 LEU 31 - HB2 ASN 12 13.75 +/- 2.48 2.032% * 0.3985% (0.33 0.02 0.02) = 0.014% QD1 LEU 57 - HB2 ASN 12 10.94 +/- 2.13 3.115% * 0.1437% (0.12 0.02 0.02) = 0.008% QG2 VAL 73 - HB2 ASN 12 16.17 +/- 2.82 0.959% * 0.1638% (0.14 0.02 0.02) = 0.003% QG1 VAL 82 - HB2 TYR 107 26.28 +/- 8.55 1.340% * 0.0817% (0.07 0.02 0.02) = 0.002% QG2 VAL 4 - HB2 ASN 12 19.52 +/- 2.58 0.603% * 0.1437% (0.12 0.02 0.02) = 0.002% QD1 ILE 48 - HB2 TYR 107 26.65 +/- 9.22 0.895% * 0.0418% (0.04 0.02 0.02) = 0.001% QD1 LEU 31 - HB2 TYR 107 28.42 +/-10.11 0.465% * 0.0630% (0.05 0.02 0.02) = 0.001% QG2 VAL 73 - HB2 TYR 107 30.38 +/-11.08 0.781% * 0.0259% (0.02 0.02 0.02) = 0.000% QD1 LEU 57 - HB2 TYR 107 27.98 +/- 7.55 0.537% * 0.0227% (0.02 0.02 0.02) = 0.000% QD1 ILE 79 - HB2 TYR 107 28.44 +/- 9.31 0.487% * 0.0227% (0.02 0.02 0.02) = 0.000% QG2 VAL 4 - HB2 TYR 107 31.76 +/-11.72 0.272% * 0.0227% (0.02 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.04 A, kept. Peak 1297 (0.68, 2.82, 38.31 ppm): 7 chemical-shift based assignments, quality = 0.435, support = 3.73, residual support = 51.0: QG1 VAL 82 - HB3 ASN 12 4.13 +/- 1.20 60.226% * 96.7203% (0.44 3.75 51.21) = 99.605% kept QD1 ILE 79 - HB3 ASN 12 11.27 +/- 2.41 6.855% * 2.1662% (0.12 0.30 0.02) = 0.254% kept QD1 ILE 48 - HB3 ASN 12 8.91 +/- 2.19 23.202% * 0.2645% (0.22 0.02 0.02) = 0.105% kept QD1 LEU 31 - HB3 ASN 12 14.15 +/- 2.37 2.712% * 0.3981% (0.34 0.02 0.02) = 0.018% QD1 LEU 57 - HB3 ASN 12 11.42 +/- 2.13 4.861% * 0.1436% (0.12 0.02 0.02) = 0.012% QG2 VAL 73 - HB3 ASN 12 16.54 +/- 2.84 1.276% * 0.1637% (0.14 0.02 0.02) = 0.004% QG2 VAL 4 - HB3 ASN 12 19.80 +/- 2.36 0.866% * 0.1436% (0.12 0.02 0.02) = 0.002% Distance limit 3.93 A violated in 1 structures by 0.28 A, kept. Peak 1298 (4.83, 2.82, 38.31 ppm): 5 chemical-shift based assignments, quality = 0.893, support = 4.52, residual support = 153.8: O T HA ASN 12 - HB3 ASN 12 2.85 +/- 0.20 92.298% * 99.6827% (0.89 10.0 10.00 4.52 153.81) = 99.993% kept HA THR 10 - HB3 ASN 12 8.38 +/- 0.78 4.270% * 0.0763% (0.68 1.0 1.00 0.02 1.95) = 0.004% T HA GLN 49 - HB3 ASN 12 12.71 +/- 2.02 1.281% * 0.1750% (0.16 1.0 10.00 0.02 0.02) = 0.002% HA ILE 79 - HB3 ASN 12 12.08 +/- 2.11 1.860% * 0.0411% (0.37 1.0 1.00 0.02 0.02) = 0.001% HA ASP- 54 - HB3 ASN 12 20.67 +/- 2.16 0.290% * 0.0249% (0.22 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 1299 (4.82, 3.08, 38.31 ppm): 8 chemical-shift based assignments, quality = 0.743, support = 4.51, residual support = 153.8: O T HA ASN 12 - HB2 ASN 12 2.61 +/- 0.22 92.043% * 99.1044% (0.74 10.0 10.00 4.51 153.81) = 99.989% kept T HA GLN 49 - HB2 ASN 12 12.06 +/- 2.16 1.226% * 0.5775% (0.43 1.0 10.00 0.02 0.02) = 0.008% HA THR 10 - HB2 ASN 12 8.16 +/- 0.83 3.899% * 0.0445% (0.33 1.0 1.00 0.02 1.95) = 0.002% T HA ASN 12 - HB2 TYR 107 32.21 +/- 9.77 0.623% * 0.1566% (0.12 1.0 10.00 0.02 0.02) = 0.001% HA ILE 79 - HB2 ASN 12 11.62 +/- 2.27 1.646% * 0.0161% (0.12 1.0 1.00 0.02 0.02) = 0.000% T HA GLN 49 - HB2 TYR 107 32.67 +/-10.06 0.173% * 0.0913% (0.07 1.0 10.00 0.02 0.02) = 0.000% HA THR 10 - HB2 TYR 107 33.42 +/-10.24 0.228% * 0.0070% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA ILE 79 - HB2 TYR 107 33.58 +/-10.61 0.161% * 0.0025% (0.02 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 1300 (7.32, 3.08, 38.31 ppm): 8 chemical-shift based assignments, quality = 0.334, support = 4.06, residual support = 110.9: O HD22 ASN 12 - HB2 ASN 12 3.43 +/- 0.59 67.555% * 42.7618% (0.12 10.0 4.14 153.81) = 69.501% kept HN THR 14 - HB2 ASN 12 5.31 +/- 0.64 22.336% * 56.6873% (0.82 1.0 3.89 13.27) = 30.463% kept HN THR 41 - HB2 ASN 12 11.58 +/- 2.84 3.630% * 0.2639% (0.74 1.0 0.02 0.02) = 0.023% HN VAL 38 - HB2 ASN 12 12.68 +/- 2.72 2.578% * 0.1662% (0.47 1.0 0.02 0.28) = 0.010% HN THR 41 - HB2 TYR 107 32.73 +/-12.65 1.415% * 0.0417% (0.12 1.0 0.02 0.02) = 0.001% HN THR 14 - HB2 TYR 107 32.60 +/- 9.10 0.473% * 0.0461% (0.13 1.0 0.02 0.02) = 0.001% HN VAL 38 - HB2 TYR 107 33.19 +/-12.06 0.682% * 0.0263% (0.07 1.0 0.02 0.02) = 0.000% HD22 ASN 12 - HB2 TYR 107 31.84 +/-10.38 1.331% * 0.0068% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 1301 (7.95, 3.08, 38.31 ppm): 4 chemical-shift based assignments, quality = 0.399, support = 5.11, residual support = 153.8: O HD21 ASN 12 - HB2 ASN 12 3.15 +/- 0.62 99.233% * 99.7317% (0.40 10.0 5.11 153.81) = 100.000% kept HN TRP 117 - HB2 ASN 12 55.86 +/-15.92 0.052% * 0.2180% (0.87 1.0 0.02 0.02) = 0.000% HD21 ASN 12 - HB2 TYR 107 31.90 +/-10.02 0.594% * 0.0158% (0.06 1.0 0.02 0.02) = 0.000% HN TRP 117 - HB2 TYR 107 32.67 +/- 2.77 0.121% * 0.0345% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.02 A, kept. Peak 1302 (8.50, 3.08, 38.31 ppm): 6 chemical-shift based assignments, quality = 0.858, support = 5.91, residual support = 153.8: O HN ASN 12 - HB2 ASN 12 3.14 +/- 0.55 95.175% * 99.7883% (0.86 10.0 5.91 153.81) = 99.998% kept HN GLU- 60 - HB2 ASN 12 16.06 +/- 2.46 1.163% * 0.0828% (0.71 1.0 0.02 0.02) = 0.001% HN LEU 68 - HB2 ASN 12 20.62 +/- 2.22 0.476% * 0.0864% (0.74 1.0 0.02 0.02) = 0.000% HN ASN 12 - HB2 TYR 107 32.13 +/-10.14 2.038% * 0.0158% (0.14 1.0 0.02 0.02) = 0.000% HN GLU- 60 - HB2 TYR 107 33.67 +/-10.47 0.759% * 0.0131% (0.11 1.0 0.02 0.02) = 0.000% HN LEU 68 - HB2 TYR 107 35.57 +/-12.21 0.390% * 0.0136% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.01 A, kept. Peak 1303 (7.95, 2.82, 38.31 ppm): 2 chemical-shift based assignments, quality = 0.401, support = 5.12, residual support = 153.8: O HD21 ASN 12 - HB3 ASN 12 3.46 +/- 0.53 99.851% * 99.7818% (0.40 10.0 5.12 153.81) = 100.000% kept HN TRP 117 - HB3 ASN 12 55.74 +/-15.85 0.149% * 0.2182% (0.88 1.0 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.02 A, kept. Peak 1304 (8.50, 2.82, 38.31 ppm): 3 chemical-shift based assignments, quality = 0.894, support = 5.91, residual support = 153.8: O HN ASN 12 - HB3 ASN 12 3.16 +/- 0.61 98.351% * 99.8088% (0.89 10.0 5.91 153.81) = 99.998% kept HN GLU- 60 - HB3 ASN 12 16.68 +/- 2.50 1.165% * 0.0946% (0.85 1.0 0.02 0.02) = 0.001% HN LEU 68 - HB3 ASN 12 21.15 +/- 1.93 0.484% * 0.0965% (0.86 1.0 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.01 A, kept. Peak 1305 (7.33, 2.82, 38.31 ppm): 5 chemical-shift based assignments, quality = 0.332, support = 4.08, residual support = 120.5: O HD22 ASN 12 - HB3 ASN 12 3.70 +/- 0.45 58.388% * 62.3702% (0.22 10.0 4.14 153.81) = 76.306% kept HN THR 14 - HB3 ASN 12 4.82 +/- 0.70 30.398% * 37.1511% (0.68 1.0 3.89 13.27) = 23.663% kept HN THR 41 - HB3 ASN 12 11.93 +/- 3.11 2.892% * 0.2414% (0.86 1.0 0.02 0.02) = 0.015% HN VAL 38 - HB3 ASN 12 13.03 +/- 2.89 2.598% * 0.1816% (0.65 1.0 0.02 0.28) = 0.010% QE PHE 16 - HB3 ASN 12 8.72 +/- 1.55 5.724% * 0.0557% (0.20 1.0 0.02 0.02) = 0.007% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 1306 (4.18, 1.42, 62.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1307 (3.85, 1.42, 62.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1308 (0.88, 1.42, 62.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1309 (1.11, 1.42, 62.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1311 (7.31, 1.42, 62.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1312 (8.41, 1.42, 62.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1313 (8.41, 4.48, 52.55 ppm): 4 chemical-shift based assignments, quality = 0.716, support = 3.58, residual support = 13.9: O HN ALA 13 - HA ALA 13 2.71 +/- 0.22 99.000% * 99.7188% (0.72 10.0 3.58 13.94) = 99.999% kept HN SER 95 - HA ALA 13 17.42 +/- 2.75 0.550% * 0.1036% (0.74 1.0 0.02 0.02) = 0.001% HN GLU- 98 - HA ALA 13 20.70 +/- 3.53 0.294% * 0.0820% (0.59 1.0 0.02 0.02) = 0.000% HN ARG+ 110 - HA ALA 13 38.08 +/-11.33 0.156% * 0.0956% (0.69 1.0 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 1314 (7.31, 4.48, 52.55 ppm): 3 chemical-shift based assignments, quality = 0.766, support = 3.85, residual support = 29.0: O HN THR 14 - HA ALA 13 3.10 +/- 0.44 77.674% * 97.3054% (0.77 10.0 3.87 29.20) = 99.340% kept HE1 HIS 80 - HA ALA 13 7.53 +/- 3.41 18.848% * 2.6576% (0.29 1.0 1.44 0.88) = 0.658% kept HN THR 41 - HA ALA 13 15.07 +/- 3.24 3.478% * 0.0370% (0.29 1.0 0.02 0.02) = 0.002% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 1315 (7.31, 4.50, 60.31 ppm): 3 chemical-shift based assignments, quality = 0.756, support = 3.57, residual support = 20.3: O HN THR 14 - HA THR 14 2.91 +/- 0.02 92.409% * 99.9240% (0.76 10.0 3.57 20.31) = 99.997% kept HE1 HIS 80 - HA THR 14 9.14 +/- 2.89 6.817% * 0.0380% (0.29 1.0 0.02 0.02) = 0.003% HN THR 41 - HA THR 14 16.38 +/- 3.56 0.774% * 0.0380% (0.29 1.0 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 1316 (7.70, 4.50, 60.31 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 0.02, residual support = 0.02: HN THR 42 - HA THR 14 16.49 +/- 2.60 46.876% * 31.3371% (0.48 0.02 0.02) = 44.504% kept HN VAL 73 - HA THR 14 20.66 +/- 2.72 26.756% * 54.8610% (0.84 0.02 0.02) = 44.470% kept HN LYS+ 33 - HA THR 14 19.90 +/- 2.13 26.368% * 13.8019% (0.21 0.02 0.02) = 11.025% kept Distance limit 3.41 A violated in 20 structures by 11.55 A, eliminated. Peak unassigned. Peak 1317 (8.43, 4.50, 60.31 ppm): 4 chemical-shift based assignments, quality = 0.451, support = 3.37, residual support = 12.7: O HN ASP- 15 - HA THR 14 2.37 +/- 0.14 85.253% * 81.4160% (0.44 10.0 3.38 12.03) = 96.364% kept HN ALA 13 - HA THR 14 4.52 +/- 0.46 14.223% * 18.4080% (0.64 1.0 3.11 29.20) = 3.635% kept HN SER 95 - HA THR 14 18.11 +/- 4.16 0.438% * 0.1124% (0.61 1.0 0.02 0.02) = 0.001% HN LYS+ 69 - HA THR 14 24.86 +/- 2.06 0.086% * 0.0636% (0.35 1.0 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 1318 (7.31, 4.17, 29.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1319 (7.62, 4.17, 29.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1320 (8.43, 4.17, 29.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1321 (7.32, 1.12, 63.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1322 (8.44, 1.12, 63.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1323 (4.65, 2.48, 41.22 ppm): 6 chemical-shift based assignments, quality = 0.675, support = 0.02, residual support = 0.178: T HA ASP- 15 - HB3 ASP- 90 10.65 +/- 4.14 34.623% * 39.1903% (0.62 10.00 0.02 0.33) = 50.405% kept T HA ARG+ 47 - HB3 ASP- 90 12.21 +/- 2.40 25.627% * 47.2332% (0.75 10.00 0.02 0.02) = 44.965% kept HA PRO 17 - HB3 ASP- 90 13.35 +/- 3.63 15.403% * 4.5180% (0.71 1.00 0.02 0.02) = 2.585% kept HA LEU 61 - HB3 ASP- 90 19.47 +/- 4.59 6.871% * 3.9190% (0.62 1.00 0.02 0.02) = 1.000% kept HA THR 42 - HB3 ASP- 90 15.79 +/- 3.22 14.959% * 1.2204% (0.19 1.00 0.02 0.02) = 0.678% kept HA SER 67 - HB3 ASP- 90 24.62 +/- 2.49 2.517% * 3.9190% (0.62 1.00 0.02 0.02) = 0.366% kept Distance limit 3.34 A violated in 19 structures by 4.91 A, eliminated. Peak unassigned. Peak 1324 (2.48, 4.63, 54.49 ppm): 10 chemical-shift based assignments, quality = 0.917, support = 2.34, residual support = 6.51: O QB ASP- 15 - HA ASP- 15 2.45 +/- 0.07 90.217% * 71.3831% (0.92 10.0 1.00 2.37 6.66) = 97.655% kept T HB3 ASP- 90 - HA ASP- 15 10.65 +/- 4.14 5.468% * 28.2207% (0.65 1.0 10.00 1.13 0.33) = 2.340% kept T HB3 ASP- 90 - HA ARG+ 47 12.21 +/- 2.40 1.118% * 0.2235% (0.29 1.0 10.00 0.02 0.02) = 0.004% QB ASP- 15 - HA ARG+ 47 14.16 +/- 2.60 1.189% * 0.0319% (0.41 1.0 1.00 0.02 0.02) = 0.001% HB3 ASP- 54 - HA ASP- 15 18.82 +/- 2.87 0.250% * 0.0608% (0.79 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 63 - HA ARG+ 47 13.06 +/- 2.84 0.875% * 0.0090% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 54 - HA ARG+ 47 19.91 +/- 0.89 0.172% * 0.0272% (0.35 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 30 - HA ARG+ 47 15.56 +/- 1.47 0.440% * 0.0072% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 63 - HA ASP- 15 23.19 +/- 3.52 0.154% * 0.0202% (0.26 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 30 - HA ASP- 15 24.18 +/- 2.89 0.116% * 0.0162% (0.21 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 1325 (7.62, 2.48, 41.22 ppm): 5 chemical-shift based assignments, quality = 0.744, support = 0.904, residual support = 2.28: HD21 ASN 88 - HB3 ASP- 90 5.06 +/- 1.25 65.934% * 51.3176% (0.76 0.91 3.04) = 69.024% kept HN PHE 16 - HB3 ASP- 90 10.97 +/- 4.32 31.791% * 47.7420% (0.71 0.90 0.58) = 30.962% kept HN TYR 77 - HB3 ASP- 90 21.03 +/- 2.29 0.831% * 0.4745% (0.32 0.02 0.02) = 0.008% HE21 GLN 56 - HB3 ASP- 90 22.20 +/- 4.02 0.936% * 0.1781% (0.12 0.02 0.02) = 0.003% HN ASP- 75 - HB3 ASP- 90 24.78 +/- 2.61 0.508% * 0.2878% (0.19 0.02 0.02) = 0.003% Distance limit 4.22 A violated in 0 structures by 0.30 A, kept. Peak 1326 (8.44, 2.48, 41.22 ppm): 5 chemical-shift based assignments, quality = 0.298, support = 1.95, residual support = 9.87: HN GLU- 89 - HB3 ASP- 90 4.63 +/- 0.74 51.524% * 35.2996% (0.14 2.61 16.12) = 60.456% kept HN ASP- 15 - HB3 ASP- 90 10.24 +/- 4.13 18.161% * 58.4748% (0.56 1.04 0.33) = 35.300% kept HN ALA 13 - HB3 ASP- 90 7.75 +/- 2.57 28.127% * 4.4742% (0.44 0.10 0.02) = 4.183% kept HN SER 95 - HB3 ASP- 90 13.86 +/- 1.41 1.901% * 0.8135% (0.41 0.02 0.02) = 0.051% HN LYS+ 69 - HB3 ASP- 90 26.00 +/- 2.46 0.286% * 0.9378% (0.47 0.02 0.02) = 0.009% Distance limit 3.72 A violated in 0 structures by 0.44 A, kept. Peak 1327 (7.28, 2.48, 41.22 ppm): 5 chemical-shift based assignments, quality = 0.761, support = 2.2, residual support = 8.86: QE PHE 91 - HB3 ASP- 90 4.81 +/- 1.17 58.710% * 72.5975% (0.77 2.39 10.15) = 86.553% kept QD PHE 16 - HB3 ASP- 90 10.92 +/- 4.24 24.975% * 26.2797% (0.69 0.96 0.58) = 13.328% kept HE1 HIS 80 - HB3 ASP- 90 10.34 +/- 2.73 11.091% * 0.4413% (0.56 0.02 0.02) = 0.099% HN MET 46 - HB3 ASP- 90 12.41 +/- 2.48 4.427% * 0.1064% (0.14 0.02 0.02) = 0.010% HN ASP- 63 - HB3 ASP- 90 21.43 +/- 4.12 0.798% * 0.5749% (0.73 0.02 0.02) = 0.009% Distance limit 4.21 A violated in 0 structures by 0.21 A, kept. Peak 1328 (3.59, 3.14, 39.93 ppm): 4 chemical-shift based assignments, quality = 0.93, support = 6.06, residual support = 155.8: T HD3 PRO 17 - HB2 PHE 16 2.87 +/- 0.38 98.376% * 99.8051% (0.93 10.00 6.06 155.84) = 99.999% kept HA LYS+ 32 - HB2 PHE 16 18.95 +/- 3.36 1.089% * 0.0555% (0.52 1.00 0.02 0.02) = 0.001% HA ALA 24 - HB2 PHE 16 21.17 +/- 1.64 0.322% * 0.1034% (0.96 1.00 0.02 0.02) = 0.000% HA2 GLY 25 - HB2 PHE 16 24.36 +/- 2.24 0.214% * 0.0360% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 1329 (3.85, 3.14, 39.93 ppm): 11 chemical-shift based assignments, quality = 0.93, support = 6.06, residual support = 155.8: T HD2 PRO 17 - HB2 PHE 16 2.76 +/- 0.70 93.155% * 99.5239% (0.93 10.00 6.06 155.84) = 99.996% kept HA VAL 39 - HB2 PHE 16 17.21 +/- 6.23 1.472% * 0.0512% (0.48 1.00 0.02 0.02) = 0.001% HA1 GLY 64 - HB2 PHE 16 25.75 +/- 4.43 0.818% * 0.0764% (0.71 1.00 0.02 0.02) = 0.001% QB SER 95 - HB2 PHE 16 19.21 +/- 5.61 1.019% * 0.0596% (0.56 1.00 0.02 0.02) = 0.001% HB THR 41 - HB2 PHE 16 18.86 +/- 3.54 0.657% * 0.0596% (0.56 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - HB2 PHE 16 36.46 +/-12.06 0.981% * 0.0325% (0.30 1.00 0.02 0.02) = 0.000% QB SER 103 - HB2 PHE 16 25.62 +/- 5.80 0.269% * 0.0944% (0.88 1.00 0.02 0.02) = 0.000% QB SER 113 - HB2 PHE 16 42.63 +/-13.46 0.582% * 0.0395% (0.37 1.00 0.02 0.02) = 0.000% HB3 SER 45 - HB2 PHE 16 19.63 +/- 2.29 0.452% * 0.0184% (0.17 1.00 0.02 0.02) = 0.000% HA LEU 68 - HB2 PHE 16 20.59 +/- 2.82 0.390% * 0.0184% (0.17 1.00 0.02 0.02) = 0.000% HB3 SER 67 - HB2 PHE 16 24.83 +/- 2.89 0.204% * 0.0262% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 1330 (3.59, 2.91, 39.93 ppm): 4 chemical-shift based assignments, quality = 0.727, support = 6.38, residual support = 155.8: T HD3 PRO 17 - HB3 PHE 16 3.87 +/- 0.20 97.150% * 99.7838% (0.73 10.00 6.38 155.84) = 99.998% kept HA LYS+ 32 - HB3 PHE 16 19.64 +/- 3.69 1.914% * 0.0425% (0.31 1.00 0.02 0.02) = 0.001% HA ALA 24 - HB3 PHE 16 22.39 +/- 2.08 0.558% * 0.1081% (0.79 1.00 0.02 0.02) = 0.001% HA2 GLY 25 - HB3 PHE 16 25.48 +/- 2.57 0.378% * 0.0656% (0.48 1.00 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.08 A, kept. Peak 1331 (3.85, 2.91, 39.93 ppm): 11 chemical-shift based assignments, quality = 0.858, support = 6.38, residual support = 155.8: T HD2 PRO 17 - HB3 PHE 16 3.76 +/- 0.52 90.175% * 99.5239% (0.86 10.00 6.38 155.84) = 99.995% kept HA VAL 39 - HB3 PHE 16 17.57 +/- 6.17 2.227% * 0.0512% (0.44 1.00 0.02 0.02) = 0.001% QB SER 95 - HB3 PHE 16 19.16 +/- 5.17 1.585% * 0.0596% (0.51 1.00 0.02 0.02) = 0.001% HB THR 41 - HB3 PHE 16 19.07 +/- 3.67 1.143% * 0.0596% (0.51 1.00 0.02 0.02) = 0.001% HA1 GLY 64 - HB3 PHE 16 26.53 +/- 4.73 0.668% * 0.0764% (0.66 1.00 0.02 0.02) = 0.001% QB SER 103 - HB3 PHE 16 25.72 +/- 5.63 0.531% * 0.0944% (0.81 1.00 0.02 0.02) = 0.001% HA1 GLY 108 - HB3 PHE 16 36.46 +/-11.93 1.231% * 0.0325% (0.28 1.00 0.02 0.02) = 0.000% QB SER 113 - HB3 PHE 16 42.56 +/-13.33 0.714% * 0.0395% (0.34 1.00 0.02 0.02) = 0.000% HB3 SER 45 - HB3 PHE 16 19.52 +/- 2.35 0.837% * 0.0184% (0.16 1.00 0.02 0.02) = 0.000% HA LEU 68 - HB3 PHE 16 21.58 +/- 3.21 0.577% * 0.0184% (0.16 1.00 0.02 0.02) = 0.000% HB3 SER 67 - HB3 PHE 16 25.89 +/- 3.26 0.312% * 0.0262% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.14 A, kept. Peak 1332 (3.59, 5.01, 55.13 ppm): 4 chemical-shift based assignments, quality = 0.638, support = 8.28, residual support = 155.8: O T HD3 PRO 17 - HA PHE 16 2.28 +/- 0.28 99.353% * 99.7838% (0.64 10.0 10.00 8.28 155.84) = 100.000% kept HA LYS+ 32 - HA PHE 16 18.46 +/- 3.71 0.405% * 0.0425% (0.27 1.0 1.00 0.02 0.02) = 0.000% HA ALA 24 - HA PHE 16 21.03 +/- 1.70 0.144% * 0.1081% (0.69 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 25 - HA PHE 16 24.01 +/- 2.34 0.097% * 0.0656% (0.42 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 1333 (3.85, 5.01, 55.13 ppm): 11 chemical-shift based assignments, quality = 0.753, support = 8.28, residual support = 155.8: O T HD2 PRO 17 - HA PHE 16 2.41 +/- 0.42 96.118% * 99.5239% (0.75 10.0 10.00 8.28 155.84) = 99.998% kept QB SER 95 - HA PHE 16 18.74 +/- 5.13 1.116% * 0.0596% (0.45 1.0 1.00 0.02 0.02) = 0.001% HA1 GLY 64 - HA PHE 16 25.18 +/- 4.41 0.727% * 0.0764% (0.58 1.0 1.00 0.02 0.02) = 0.001% HA VAL 39 - HA PHE 16 17.26 +/- 5.86 0.540% * 0.0512% (0.39 1.0 1.00 0.02 0.02) = 0.000% QB SER 103 - HA PHE 16 25.12 +/- 5.36 0.218% * 0.0944% (0.71 1.0 1.00 0.02 0.02) = 0.000% HB THR 41 - HA PHE 16 18.78 +/- 3.57 0.328% * 0.0596% (0.45 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 45 - HA PHE 16 19.17 +/- 2.34 0.310% * 0.0184% (0.14 1.0 1.00 0.02 0.02) = 0.000% HA LEU 68 - HA PHE 16 20.01 +/- 2.63 0.294% * 0.0184% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 67 - HA PHE 16 24.44 +/- 2.84 0.159% * 0.0262% (0.20 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - HA PHE 16 35.98 +/-11.41 0.108% * 0.0325% (0.25 1.0 1.00 0.02 0.02) = 0.000% QB SER 113 - HA PHE 16 42.20 +/-12.93 0.084% * 0.0395% (0.30 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 1334 (7.62, 3.14, 39.93 ppm): 5 chemical-shift based assignments, quality = 0.882, support = 6.34, residual support = 138.4: O HN PHE 16 - HB2 PHE 16 3.68 +/- 0.11 93.039% * 99.7894% (0.88 10.0 6.34 138.40) = 99.995% kept HD21 ASN 88 - HB2 PHE 16 13.86 +/- 2.68 2.973% * 0.1103% (0.97 1.0 0.02 0.02) = 0.004% HN TYR 77 - HB2 PHE 16 14.76 +/- 2.06 1.962% * 0.0499% (0.44 1.0 0.02 0.02) = 0.001% HN ASP- 75 - HB2 PHE 16 18.54 +/- 2.02 0.871% * 0.0309% (0.27 1.0 0.02 0.02) = 0.000% HE21 GLN 56 - HB2 PHE 16 19.18 +/- 3.67 1.155% * 0.0195% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 1335 (7.26, 3.14, 39.93 ppm): 5 chemical-shift based assignments, quality = 0.882, support = 6.43, residual support = 138.4: O QD PHE 16 - HB2 PHE 16 2.57 +/- 0.08 95.329% * 99.7385% (0.88 10.0 6.43 138.40) = 99.997% kept QE PHE 91 - HB2 PHE 16 12.33 +/- 3.43 2.353% * 0.0719% (0.64 1.0 0.02 0.02) = 0.002% HN ASP- 63 - HB2 PHE 16 23.41 +/- 4.27 0.783% * 0.0929% (0.82 1.0 0.02 0.02) = 0.001% HE1 HIS 80 - HB2 PHE 16 12.37 +/- 2.39 1.206% * 0.0248% (0.22 1.0 0.02 0.02) = 0.000% HN MET 46 - HB2 PHE 16 17.97 +/- 2.14 0.329% * 0.0719% (0.64 1.0 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 1336 (7.62, 2.91, 39.93 ppm): 5 chemical-shift based assignments, quality = 0.814, support = 7.04, residual support = 138.4: O HN PHE 16 - HB3 PHE 16 3.02 +/- 0.29 96.178% * 99.7894% (0.81 10.0 7.04 138.40) = 99.997% kept HD21 ASN 88 - HB3 PHE 16 13.33 +/- 2.76 1.898% * 0.1103% (0.90 1.0 0.02 0.02) = 0.002% HN TYR 77 - HB3 PHE 16 15.96 +/- 1.87 0.894% * 0.0499% (0.41 1.0 0.02 0.02) = 0.000% HN ASP- 75 - HB3 PHE 16 19.81 +/- 1.96 0.435% * 0.0309% (0.25 1.0 0.02 0.02) = 0.000% HE21 GLN 56 - HB3 PHE 16 19.78 +/- 3.73 0.595% * 0.0195% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 1337 (7.36, 2.91, 39.93 ppm): 4 chemical-shift based assignments, quality = 0.787, support = 3.68, residual support = 138.4: QE PHE 16 - HB3 PHE 16 4.44 +/- 0.03 92.047% * 99.0573% (0.79 3.68 138.40) = 99.965% kept HD22 ASN 12 - HB3 PHE 16 13.24 +/- 2.25 4.985% * 0.5189% (0.76 0.02 0.02) = 0.028% HN VAL 38 - HB3 PHE 16 18.59 +/- 3.33 1.572% * 0.2119% (0.31 0.02 0.02) = 0.004% HN LYS+ 66 - HB3 PHE 16 26.88 +/- 4.14 1.396% * 0.2119% (0.31 0.02 0.02) = 0.003% Distance limit 4.13 A violated in 0 structures by 0.31 A, kept. Peak 1338 (7.27, 2.91, 39.93 ppm): 5 chemical-shift based assignments, quality = 0.905, support = 7.0, residual support = 138.4: O QD PHE 16 - HB3 PHE 16 2.32 +/- 0.10 95.591% * 99.7253% (0.91 10.0 7.00 138.40) = 99.996% kept QE PHE 91 - HB3 PHE 16 11.94 +/- 3.34 1.660% * 0.0923% (0.84 1.0 0.02 0.02) = 0.002% HN ASP- 63 - HB3 PHE 16 23.99 +/- 4.55 1.432% * 0.0997% (0.91 1.0 0.02 0.02) = 0.001% HE1 HIS 80 - HB3 PHE 16 12.31 +/- 2.62 0.981% * 0.0486% (0.44 1.0 0.02 0.02) = 0.001% HN MET 46 - HB3 PHE 16 18.03 +/- 2.28 0.335% * 0.0341% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 1339 (8.94, 2.91, 39.93 ppm): 2 chemical-shift based assignments, quality = 0.451, support = 0.02, residual support = 0.02: HN LEU 7 - HB3 PHE 16 15.38 +/- 1.04 76.028% * 48.0565% (0.44 0.02 0.02) = 74.582% kept HN SER 27 - HB3 PHE 16 24.83 +/- 3.06 23.972% * 51.9435% (0.48 0.02 0.02) = 25.418% kept Distance limit 4.23 A violated in 20 structures by 10.77 A, eliminated. Peak unassigned. Peak 1340 (7.62, 5.01, 55.13 ppm): 5 chemical-shift based assignments, quality = 0.714, support = 7.57, residual support = 138.4: O HN PHE 16 - HA PHE 16 2.92 +/- 0.02 96.066% * 99.7894% (0.71 10.0 7.57 138.40) = 99.997% kept HD21 ASN 88 - HA PHE 16 13.22 +/- 2.27 1.533% * 0.1103% (0.79 1.0 0.02 0.02) = 0.002% HN TYR 77 - HA PHE 16 14.44 +/- 2.13 1.102% * 0.0499% (0.36 1.0 0.02 0.02) = 0.001% HE21 GLN 56 - HA PHE 16 17.90 +/- 3.69 0.837% * 0.0195% (0.14 1.0 0.02 0.02) = 0.000% HN ASP- 75 - HA PHE 16 18.37 +/- 2.13 0.462% * 0.0309% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 1341 (3.59, 1.98, 27.31 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 6.06, residual support = 88.1: O T HD3 PRO 17 - HG2 PRO 17 2.64 +/- 0.30 97.261% * 99.7838% (0.80 10.0 10.00 6.06 88.10) = 99.998% kept HA LYS+ 32 - HG2 PRO 17 17.64 +/- 4.09 2.089% * 0.0425% (0.34 1.0 1.00 0.02 0.02) = 0.001% HA ALA 24 - HG2 PRO 17 18.08 +/- 1.99 0.394% * 0.1081% (0.87 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 25 - HG2 PRO 17 21.33 +/- 2.64 0.256% * 0.0656% (0.53 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 1342 (4.62, 1.98, 27.31 ppm): 4 chemical-shift based assignments, quality = 0.376, support = 5.23, residual support = 87.7: O T HA PRO 17 - HG2 PRO 17 3.97 +/- 0.00 90.440% * 94.4191% (0.38 10.0 10.00 5.25 88.10) = 99.504% kept HA ASP- 15 - HG2 PRO 17 8.85 +/- 0.23 8.240% * 5.1301% (0.53 1.0 1.00 0.78 0.10) = 0.493% kept HA THR 42 - HG2 PRO 17 20.46 +/- 2.71 1.078% * 0.2493% (0.99 1.0 1.00 0.02 0.02) = 0.003% HA TRP 117 - HG2 PRO 17 58.38 +/-17.88 0.242% * 0.2014% (0.80 1.0 1.00 0.02 0.02) = 0.001% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 1343 (5.01, 1.98, 27.31 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 6.51, residual support = 155.8: HA PHE 16 - HG2 PRO 17 4.62 +/- 0.11 100.000% *100.0000% (0.99 6.51 155.84) = 100.000% kept Distance limit 4.58 A violated in 0 structures by 0.07 A, kept. Peak 1344 (4.62, 1.85, 27.31 ppm): 4 chemical-shift based assignments, quality = 0.376, support = 4.66, residual support = 87.6: O HA PRO 17 - HG3 PRO 17 3.88 +/- 0.00 88.673% * 94.4191% (0.38 10.0 4.69 88.10) = 99.393% kept HA ASP- 15 - HG3 PRO 17 8.11 +/- 0.33 9.906% * 5.1301% (0.53 1.0 0.78 0.10) = 0.603% kept HA THR 42 - HG3 PRO 17 20.49 +/- 3.07 1.200% * 0.2493% (0.99 1.0 0.02 0.02) = 0.004% HA TRP 117 - HG3 PRO 17 57.99 +/-17.49 0.220% * 0.2014% (0.80 1.0 0.02 0.02) = 0.001% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 1345 (5.01, 1.85, 27.31 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 5.92, residual support = 155.8: HA PHE 16 - HG3 PRO 17 4.27 +/- 0.06 100.000% *100.0000% (0.99 5.92 155.84) = 100.000% kept Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 1346 (1.01, 1.98, 27.31 ppm): 5 chemical-shift based assignments, quality = 0.906, support = 0.02, residual support = 0.02: QG1 VAL 38 - HG2 PRO 17 14.43 +/- 4.61 34.460% * 24.9396% (1.00 0.02 0.02) = 41.663% kept QG1 VAL 43 - HG2 PRO 17 16.19 +/- 3.50 24.610% * 24.1219% (0.96 0.02 0.02) = 28.778% kept QG2 THR 62 - HG2 PRO 17 18.90 +/- 3.92 14.516% * 19.1019% (0.76 0.02 0.02) = 13.442% kept QG2 THR 106 - HG2 PRO 17 28.99 +/- 8.49 7.843% * 24.1219% (0.96 0.02 0.02) = 9.172% kept QG2 THR 41 - HG2 PRO 17 16.84 +/- 2.64 18.570% * 7.7147% (0.31 0.02 0.02) = 6.945% kept Distance limit 4.05 A violated in 19 structures by 7.47 A, eliminated. Peak unassigned. Peak 1347 (1.58, 1.98, 27.31 ppm): 12 chemical-shift based assignments, quality = 0.882, support = 0.02, residual support = 0.02: T HG3 LYS+ 34 - HG2 PRO 17 16.80 +/- 2.06 5.587% * 58.3898% (0.99 10.00 0.02 0.02) = 44.802% kept QG2 THR 10 - HG2 PRO 17 8.65 +/- 1.53 35.100% * 4.6821% (0.79 1.00 0.02 0.02) = 22.569% kept QD LYS+ 58 - HG2 PRO 17 15.17 +/- 3.04 9.556% * 5.7745% (0.98 1.00 0.02 0.02) = 7.578% kept HB2 LEU 57 - HG2 PRO 17 15.98 +/- 3.46 8.552% * 5.1101% (0.87 1.00 0.02 0.02) = 6.001% kept HG2 ARG+ 47 - HG2 PRO 17 16.82 +/- 2.77 5.937% * 5.6853% (0.96 1.00 0.02 0.02) = 4.635% kept HB3 GLN 49 - HG2 PRO 17 14.65 +/- 3.25 11.814% * 2.6412% (0.45 1.00 0.02 0.02) = 4.285% kept HB3 LYS+ 58 - HG2 PRO 17 17.72 +/- 3.16 5.393% * 4.4468% (0.75 1.00 0.02 0.02) = 3.293% kept QB ARG+ 115 - HG2 PRO 17 47.58 +/-15.04 3.954% * 5.4382% (0.92 1.00 0.02 0.02) = 2.953% kept QD LYS+ 69 - HG2 PRO 17 20.80 +/- 2.80 3.624% * 3.3353% (0.57 1.00 0.02 0.02) = 1.660% kept QD LYS+ 66 - HG2 PRO 17 22.40 +/- 3.31 3.730% * 2.4219% (0.41 1.00 0.02 0.02) = 1.240% kept HB3 LEU 37 - HG2 PRO 17 19.66 +/- 3.04 3.954% * 1.1658% (0.20 1.00 0.02 0.02) = 0.633% kept HB3 LYS+ 69 - HG2 PRO 17 21.63 +/- 2.67 2.800% * 0.9090% (0.15 1.00 0.02 0.02) = 0.350% kept Distance limit 3.68 A violated in 19 structures by 4.37 A, eliminated. Peak unassigned. Peak 1348 (1.01, 1.85, 27.31 ppm): 4 chemical-shift based assignments, quality = 0.827, support = 0.02, residual support = 0.02: QG1 VAL 38 - HG3 PRO 17 14.64 +/- 4.36 40.567% * 23.3809% (0.80 0.02 0.02) = 39.994% kept QG1 VAL 43 - HG3 PRO 17 15.90 +/- 3.71 31.922% * 20.0571% (0.69 0.02 0.02) = 26.997% kept QG2 THR 62 - HG3 PRO 17 18.42 +/- 3.75 17.381% * 28.9408% (0.99 0.02 0.02) = 21.210% kept QG2 THR 106 - HG3 PRO 17 28.64 +/- 8.21 10.130% * 27.6212% (0.95 0.02 0.02) = 11.799% kept Distance limit 3.76 A violated in 19 structures by 8.25 A, eliminated. Peak unassigned. Peak 1349 (1.82, 4.63, 62.58 ppm): 8 chemical-shift based assignments, quality = 0.584, support = 0.02, residual support = 0.02: QG2 THR 10 - HA PRO 17 5.96 +/- 1.27 50.182% * 4.2578% (0.17 0.02 0.02) = 22.479% kept HG LEU 35 - HA PRO 17 13.02 +/- 4.12 9.505% * 20.9020% (0.85 0.02 0.02) = 20.903% kept HB2 LEU 35 - HA PRO 17 13.74 +/- 3.80 7.159% * 20.9020% (0.85 0.02 0.02) = 15.743% kept HG2 LYS+ 32 - HA PRO 17 17.14 +/- 3.84 11.951% * 11.9129% (0.48 0.02 0.02) = 14.978% kept HB3 MET 46 - HA PRO 17 13.21 +/- 1.78 5.271% * 22.5926% (0.92 0.02 0.02) = 12.529% kept HB2 LEU 50 - HA PRO 17 12.27 +/- 2.24 10.077% * 9.3088% (0.38 0.02 0.02) = 9.869% kept HB3 LYS+ 58 - HA PRO 17 16.05 +/- 2.33 4.081% * 6.6301% (0.27 0.02 0.02) = 2.846% kept QB GLU- 3 - HA PRO 17 19.80 +/- 1.18 1.774% * 3.4937% (0.14 0.02 0.02) = 0.652% kept Distance limit 3.27 A violated in 15 structures by 2.38 A, eliminated. Peak unassigned. Peak 1350 (1.99, 4.63, 62.58 ppm): 11 chemical-shift based assignments, quality = 0.79, support = 5.09, residual support = 84.2: O T HG2 PRO 17 - HA PRO 17 3.97 +/- 0.00 47.128% * 92.1927% (0.80 10.0 10.00 5.25 88.10) = 95.526% kept HB ILE 9 - HA PRO 17 5.73 +/- 3.05 33.358% * 5.8879% (0.60 1.0 1.00 1.71 0.35) = 4.318% kept HB2 GLU- 19 - HA PRO 17 8.83 +/- 0.28 4.302% * 1.5226% (0.83 1.0 1.00 0.32 0.02) = 0.144% kept HG3 GLU- 60 - HA PRO 17 17.20 +/- 3.46 6.811% * 0.0265% (0.23 1.0 1.00 0.02 0.02) = 0.004% HB2 LYS+ 33 - HA PRO 17 17.17 +/- 2.55 1.680% * 0.0437% (0.38 1.0 1.00 0.02 0.02) = 0.002% HG3 MET 46 - HA PRO 17 13.11 +/- 1.50 1.530% * 0.0437% (0.38 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 34 - HA PRO 17 14.67 +/- 1.93 1.276% * 0.0517% (0.45 1.0 1.00 0.02 0.02) = 0.001% HB3 MET 26 - HA PRO 17 20.48 +/- 2.90 0.610% * 0.1026% (0.89 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 36 - HA PRO 17 16.04 +/- 3.04 2.237% * 0.0237% (0.20 1.0 1.00 0.02 0.02) = 0.001% QG MET 102 - HA PRO 17 24.07 +/- 6.59 0.440% * 0.0812% (0.70 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 23 - HA PRO 17 17.39 +/- 1.35 0.627% * 0.0237% (0.20 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.57 A, kept. Peak 1351 (2.90, 3.85, 50.93 ppm): 8 chemical-shift based assignments, quality = 0.404, support = 6.38, residual support = 155.8: T HB3 PHE 16 - HD2 PRO 17 3.76 +/- 0.52 93.901% * 98.8509% (0.40 10.00 6.38 155.84) = 99.988% kept HB2 ASP- 54 - HD2 PRO 17 16.64 +/- 3.61 2.144% * 0.2383% (0.98 1.00 0.02 0.02) = 0.006% HD3 ARG+ 74 - HD2 PRO 17 18.86 +/- 2.22 0.971% * 0.1925% (0.79 1.00 0.02 0.02) = 0.002% HE3 LYS+ 33 - HD2 PRO 17 21.51 +/- 3.68 0.624% * 0.2399% (0.98 1.00 0.02 0.02) = 0.002% HB2 ASP- 63 - HD2 PRO 17 23.45 +/- 4.41 0.673% * 0.1265% (0.52 1.00 0.02 0.02) = 0.001% HB3 TYR 100 - HD2 PRO 17 24.73 +/- 7.29 0.731% * 0.0989% (0.40 1.00 0.02 0.02) = 0.001% HB2 ASP- 30 - HD2 PRO 17 22.17 +/- 2.99 0.543% * 0.1265% (0.52 1.00 0.02 0.02) = 0.001% HB2 ASP- 70 - HD2 PRO 17 24.61 +/- 3.35 0.412% * 0.1265% (0.52 1.00 0.02 0.02) = 0.001% Distance limit 4.21 A violated in 0 structures by 0.03 A, kept. Peak 1352 (3.13, 3.85, 50.93 ppm): 2 chemical-shift based assignments, quality = 0.822, support = 6.06, residual support = 155.8: T HB2 PHE 16 - HD2 PRO 17 2.76 +/- 0.70 99.044% * 99.9274% (0.82 10.00 6.06 155.84) = 99.999% kept HA VAL 73 - HD2 PRO 17 16.33 +/- 2.73 0.956% * 0.0726% (0.60 1.00 0.02 0.02) = 0.001% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 1353 (2.91, 3.59, 50.93 ppm): 8 chemical-shift based assignments, quality = 0.628, support = 6.38, residual support = 155.8: T HB3 PHE 16 - HD3 PRO 17 3.87 +/- 0.20 92.644% * 99.2831% (0.63 10.00 6.38 155.84) = 99.992% kept HB2 ASP- 54 - HD3 PRO 17 16.52 +/- 3.86 2.010% * 0.1165% (0.74 1.00 0.02 0.02) = 0.003% HD3 ARG+ 74 - HD3 PRO 17 18.77 +/- 2.40 1.107% * 0.1296% (0.82 1.00 0.02 0.02) = 0.002% HE3 LYS+ 33 - HD3 PRO 17 21.60 +/- 3.63 1.082% * 0.1127% (0.71 1.00 0.02 0.02) = 0.001% HB2 ASP- 63 - HD3 PRO 17 23.45 +/- 4.22 0.960% * 0.1127% (0.71 1.00 0.02 0.02) = 0.001% HB2 ASP- 30 - HD3 PRO 17 22.09 +/- 2.92 0.768% * 0.1127% (0.71 1.00 0.02 0.02) = 0.001% HB2 ASP- 70 - HD3 PRO 17 24.51 +/- 3.27 0.447% * 0.1127% (0.71 1.00 0.02 0.02) = 0.001% HB3 TYR 100 - HD3 PRO 17 24.54 +/- 7.30 0.982% * 0.0200% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.06 A, kept. Peak 1354 (3.14, 3.59, 50.93 ppm): 2 chemical-shift based assignments, quality = 0.82, support = 6.06, residual support = 155.8: T HB2 PHE 16 - HD3 PRO 17 2.87 +/- 0.38 99.200% * 99.9750% (0.82 10.00 6.06 155.84) = 100.000% kept HA VAL 73 - HD3 PRO 17 16.27 +/- 2.82 0.800% * 0.0250% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 1355 (5.01, 3.59, 50.93 ppm): 1 chemical-shift based assignment, quality = 0.82, support = 8.28, residual support = 155.8: O T HA PHE 16 - HD3 PRO 17 2.28 +/- 0.28 100.000% *100.0000% (0.82 10.0 10.00 8.28 155.84) = 100.000% kept Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 1356 (5.01, 3.85, 50.93 ppm): 1 chemical-shift based assignment, quality = 0.975, support = 8.28, residual support = 155.8: O T HA PHE 16 - HD2 PRO 17 2.41 +/- 0.42 100.000% *100.0000% (0.98 10.0 10.00 8.28 155.84) = 100.000% kept Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 1357 (4.63, 3.85, 50.93 ppm): 7 chemical-shift based assignments, quality = 0.757, support = 6.56, residual support = 84.9: O HA PRO 17 - HD2 PRO 17 3.89 +/- 0.09 76.549% * 85.0333% (0.75 10.0 1.00 6.70 88.10) = 96.404% kept HA ASP- 15 - HD2 PRO 17 6.62 +/- 0.67 16.669% * 14.5405% (0.88 1.0 1.00 2.91 0.10) = 3.590% kept T HA SER 67 - HD2 PRO 17 22.01 +/- 3.20 0.824% * 0.2202% (0.19 1.0 10.00 0.02 0.02) = 0.003% HA ARG+ 47 - HD2 PRO 17 16.27 +/- 2.84 2.472% * 0.0418% (0.37 1.0 1.00 0.02 0.02) = 0.002% HA THR 42 - HD2 PRO 17 20.31 +/- 2.46 0.793% * 0.0965% (0.85 1.0 1.00 0.02 0.02) = 0.001% HA LEU 61 - HD2 PRO 17 20.59 +/- 3.99 2.546% * 0.0220% (0.19 1.0 1.00 0.02 0.02) = 0.001% HA TRP 117 - HD2 PRO 17 58.06 +/-17.45 0.147% * 0.0457% (0.40 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 1358 (4.63, 3.59, 50.93 ppm): 7 chemical-shift based assignments, quality = 0.632, support = 6.57, residual support = 85.2: O HA PRO 17 - HD3 PRO 17 3.87 +/- 0.09 78.298% * 85.2037% (0.63 10.0 6.70 88.10) = 96.663% kept HA ASP- 15 - HD3 PRO 17 6.64 +/- 0.39 15.791% * 14.5678% (0.74 1.0 2.91 0.10) = 3.333% kept HA ARG+ 47 - HD3 PRO 17 16.17 +/- 2.99 2.920% * 0.0418% (0.31 1.0 0.02 0.02) = 0.002% HA THR 42 - HD3 PRO 17 20.34 +/- 2.66 0.862% * 0.0967% (0.71 1.0 0.02 0.02) = 0.001% HA LEU 61 - HD3 PRO 17 20.64 +/- 3.79 1.305% * 0.0221% (0.16 1.0 0.02 0.02) = 0.000% HA SER 67 - HD3 PRO 17 21.95 +/- 3.11 0.644% * 0.0221% (0.16 1.0 0.02 0.02) = 0.000% HA TRP 117 - HD3 PRO 17 57.58 +/-17.52 0.180% * 0.0458% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 1359 (8.86, 4.63, 62.58 ppm): 3 chemical-shift based assignments, quality = 0.902, support = 4.01, residual support = 11.7: O HN MET 18 - HA PRO 17 2.27 +/- 0.08 98.698% * 99.8879% (0.90 10.0 4.01 11.74) = 100.000% kept HN TYR 5 - HA PRO 17 15.20 +/- 1.04 0.350% * 0.0983% (0.89 1.0 0.02 0.02) = 0.000% HN THR 62 - HA PRO 17 18.42 +/- 3.40 0.952% * 0.0138% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 1360 (8.87, 1.98, 27.31 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 4.46, residual support = 11.7: HN MET 18 - HG2 PRO 17 5.09 +/- 0.19 96.795% * 99.6460% (0.96 4.46 11.74) = 99.988% kept HN TYR 5 - HG2 PRO 17 16.18 +/- 1.30 3.205% * 0.3540% (0.76 0.02 0.02) = 0.012% Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 1361 (7.26, 3.59, 50.93 ppm): 5 chemical-shift based assignments, quality = 0.792, support = 7.63, residual support = 155.0: QD PHE 16 - HD3 PRO 17 4.09 +/- 0.54 76.903% * 96.2766% (0.79 7.67 155.84) = 99.460% kept QE PHE 91 - HD3 PRO 17 12.97 +/- 3.58 11.767% * 3.2660% (0.63 0.33 0.02) = 0.516% kept HN ASP- 63 - HD3 PRO 17 22.46 +/- 4.21 4.525% * 0.2402% (0.76 0.02 0.02) = 0.015% HE1 HIS 80 - HD3 PRO 17 11.98 +/- 2.11 4.426% * 0.0803% (0.25 0.02 0.02) = 0.005% HN MET 46 - HD3 PRO 17 18.20 +/- 2.52 2.380% * 0.1369% (0.43 0.02 0.02) = 0.004% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 1362 (7.62, 3.59, 50.93 ppm): 5 chemical-shift based assignments, quality = 0.531, support = 6.38, residual support = 155.7: HN PHE 16 - HD3 PRO 17 4.85 +/- 0.14 83.337% * 98.7690% (0.53 6.38 155.84) = 99.935% kept HN TYR 77 - HD3 PRO 17 13.10 +/- 2.36 6.311% * 0.3473% (0.60 0.02 0.02) = 0.027% HD21 ASN 88 - HD3 PRO 17 14.72 +/- 2.25 4.044% * 0.4525% (0.78 0.02 0.02) = 0.022% HE21 GLN 56 - HD3 PRO 17 17.23 +/- 3.95 3.820% * 0.1795% (0.31 0.02 0.02) = 0.008% HN ASP- 75 - HD3 PRO 17 16.87 +/- 2.30 2.488% * 0.2517% (0.43 0.02 0.02) = 0.008% Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 1363 (7.29, 3.85, 50.93 ppm): 4 chemical-shift based assignments, quality = 0.558, support = 7.63, residual support = 155.0: QD PHE 16 - HD2 PRO 17 4.05 +/- 0.47 81.153% * 93.3972% (0.56 7.67 155.84) = 99.469% kept QE PHE 91 - HD2 PRO 17 12.69 +/- 3.47 6.115% * 5.9028% (0.82 0.33 0.02) = 0.474% kept HE1 HIS 80 - HD2 PRO 17 12.02 +/- 2.36 5.581% * 0.4217% (0.96 0.02 0.02) = 0.031% HN ASP- 63 - HD2 PRO 17 22.44 +/- 4.47 7.152% * 0.2783% (0.64 0.02 0.02) = 0.026% Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 1364 (7.63, 3.85, 50.93 ppm): 4 chemical-shift based assignments, quality = 0.984, support = 6.38, residual support = 155.8: HN PHE 16 - HD2 PRO 17 4.79 +/- 0.19 87.189% * 99.6217% (0.98 6.38 155.84) = 99.980% kept HD21 ASN 88 - HD2 PRO 17 14.53 +/- 2.13 4.784% * 0.2607% (0.82 0.02 0.02) = 0.014% HN TYR 77 - HD2 PRO 17 13.16 +/- 2.08 6.390% * 0.0695% (0.22 0.02 0.02) = 0.005% HN GLY 72 - HD2 PRO 17 19.95 +/- 2.69 1.637% * 0.0482% (0.15 0.02 0.02) = 0.001% Distance limit 5.41 A violated in 0 structures by 0.00 A, kept. Peak 1365 (4.68, 4.68, 54.81 ppm): 2 diagonal assignments: * HA MET 18 - HA MET 18 (0.75) kept HA ARG+ 47 - HA ARG+ 47 (0.03) kept Peak 1366 (2.27, 4.68, 54.81 ppm): 8 chemical-shift based assignments, quality = 0.697, support = 2.97, residual support = 45.5: HG2 GLU- 19 - HA MET 18 3.80 +/- 0.22 57.972% * 90.9291% (0.71 2.99 46.17) = 98.521% kept HB2 GLN 49 - HA ARG+ 47 6.86 +/- 0.48 10.541% * 6.9128% (0.13 1.25 1.61) = 1.362% kept HB VAL 84 - HA ARG+ 47 5.55 +/- 1.06 23.609% * 0.1202% (0.14 0.02 41.08) = 0.053% HB2 GLN 49 - HA MET 18 12.95 +/- 2.33 2.464% * 0.5568% (0.65 0.02 0.02) = 0.026% HB3 TYR 22 - HA MET 18 12.12 +/- 1.07 1.958% * 0.6292% (0.73 0.02 0.02) = 0.023% HB VAL 84 - HA MET 18 17.07 +/- 3.10 0.827% * 0.6072% (0.71 0.02 0.02) = 0.009% HB3 TYR 22 - HA ARG+ 47 14.17 +/- 1.59 1.551% * 0.1245% (0.14 0.02 0.02) = 0.004% HG2 GLU- 19 - HA ARG+ 47 17.08 +/- 3.08 1.078% * 0.1202% (0.14 0.02 0.02) = 0.002% Distance limit 3.68 A violated in 0 structures by 0.15 A, kept. Peak 1367 (2.02, 4.68, 54.81 ppm): 28 chemical-shift based assignments, quality = 0.698, support = 3.3, residual support = 35.3: O T QB MET 18 - HA MET 18 2.55 +/- 0.05 51.347% * 86.1628% (0.71 10.0 10.00 3.31 35.17) = 98.336% kept HB ILE 9 - HA MET 18 6.35 +/- 2.39 7.638% * 2.9624% (0.33 1.0 1.00 1.45 31.92) = 0.503% kept HG3 MET 46 - HA ARG+ 47 5.38 +/- 1.05 8.597% * 2.5687% (0.10 1.0 1.00 4.15 84.68) = 0.491% kept HB2 GLU- 19 - HA MET 18 5.72 +/- 0.10 4.574% * 3.9930% (0.17 1.0 1.00 3.94 46.17) = 0.406% kept HB ILE 79 - HA MET 18 8.39 +/- 1.81 2.881% * 2.5137% (0.74 1.0 1.00 0.55 0.41) = 0.161% kept HG3 GLU- 60 - HA ARG+ 47 8.12 +/- 3.02 4.227% * 0.8850% (0.13 1.0 1.00 1.13 0.02) = 0.083% HG3 GLU- 60 - HA MET 18 19.03 +/- 3.91 4.265% * 0.0790% (0.65 1.0 1.00 0.02 0.02) = 0.007% T QB MET 18 - HA ARG+ 47 11.00 +/- 2.28 1.395% * 0.1705% (0.14 1.0 10.00 0.02 0.02) = 0.005% HG3 GLN 49 - HA ARG+ 47 5.63 +/- 0.90 5.965% * 0.0102% (0.08 1.0 1.00 0.02 1.61) = 0.001% HG3 GLN 49 - HA MET 18 14.59 +/- 2.67 0.718% * 0.0516% (0.42 1.0 1.00 0.02 0.02) = 0.001% QG MET 96 - HA MET 18 20.80 +/- 6.84 0.497% * 0.0696% (0.57 1.0 1.00 0.02 0.02) = 0.001% HB VAL 97 - HA MET 18 23.73 +/- 7.29 0.426% * 0.0761% (0.62 1.0 1.00 0.02 0.02) = 0.001% HG3 MET 46 - HA MET 18 13.68 +/- 1.67 0.398% * 0.0626% (0.51 1.0 1.00 0.02 0.02) = 0.001% QB LYS+ 99 - HA MET 18 21.55 +/- 6.59 0.252% * 0.0909% (0.74 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 34 - HA MET 18 13.98 +/- 1.98 0.406% * 0.0552% (0.45 1.0 1.00 0.02 0.02) = 0.000% HB ILE 9 - HA ARG+ 47 11.61 +/- 2.56 2.121% * 0.0081% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB ILE 79 - HA ARG+ 47 10.18 +/- 1.00 0.913% * 0.0180% (0.15 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 99 - HA ARG+ 47 18.08 +/- 5.28 0.642% * 0.0180% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 34 - HA ARG+ 47 11.74 +/- 2.11 0.773% * 0.0109% (0.09 1.0 1.00 0.02 0.02) = 0.000% QG MET 96 - HA ARG+ 47 17.60 +/- 4.37 0.563% * 0.0138% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HA MET 18 50.29 +/-16.74 0.061% * 0.0893% (0.73 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - HA MET 18 25.22 +/- 7.51 0.172% * 0.0311% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 26 - HA MET 18 19.70 +/- 3.08 0.320% * 0.0141% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB VAL 97 - HA ARG+ 47 20.44 +/- 4.96 0.199% * 0.0151% (0.12 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - HA ARG+ 47 21.82 +/- 6.13 0.219% * 0.0061% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 19 - HA ARG+ 47 17.50 +/- 2.84 0.235% * 0.0040% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HA ARG+ 47 48.39 +/-14.76 0.032% * 0.0177% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 26 - HA ARG+ 47 18.71 +/- 2.28 0.163% * 0.0028% (0.02 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 1368 (2.02, 2.58, 31.84 ppm): 14 chemical-shift based assignments, quality = 0.163, support = 2.93, residual support = 34.0: O T QB MET 18 - QG MET 18 2.06 +/- 0.04 68.339% * 50.8288% (0.17 10.0 10.00 3.00 35.17) = 88.864% kept T HB ILE 9 - QG MET 18 5.10 +/- 1.94 13.426% * 24.0900% (0.08 1.0 10.00 2.89 31.92) = 8.275% kept T HB ILE 79 - QG MET 18 7.54 +/- 1.75 4.718% * 22.1001% (0.18 1.0 10.00 0.82 0.41) = 2.667% kept HB2 GLU- 19 - QG MET 18 6.48 +/- 0.76 2.731% * 2.6157% (0.04 1.0 1.00 4.37 46.17) = 0.183% kept HG3 GLU- 60 - QG MET 18 16.58 +/- 3.59 6.713% * 0.0466% (0.16 1.0 1.00 0.02 0.02) = 0.008% HG3 GLN 49 - QG MET 18 12.60 +/- 2.46 1.708% * 0.0304% (0.10 1.0 1.00 0.02 0.02) = 0.001% HG3 MET 46 - QG MET 18 10.72 +/- 1.76 0.704% * 0.0369% (0.12 1.0 1.00 0.02 0.02) = 0.001% QG MET 96 - QG MET 18 18.12 +/- 5.80 0.429% * 0.0411% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 34 - QG MET 18 12.10 +/- 1.51 0.383% * 0.0326% (0.11 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 99 - QG MET 18 18.95 +/- 5.55 0.221% * 0.0536% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB VAL 97 - QG MET 18 20.84 +/- 6.12 0.256% * 0.0449% (0.15 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - QG MET 18 22.30 +/- 6.42 0.148% * 0.0183% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - QG MET 18 44.61 +/-14.98 0.045% * 0.0527% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 26 - QG MET 18 17.89 +/- 2.56 0.180% * 0.0083% (0.03 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.00 A, kept. Peak 1369 (1.11, 2.58, 31.84 ppm): 9 chemical-shift based assignments, quality = 0.141, support = 2.97, residual support = 13.2: HG3 LYS+ 20 - QG MET 18 5.96 +/- 1.62 17.938% * 45.7483% (0.17 3.00 11.71) = 54.340% kept HB3 LYS+ 20 - QG MET 18 5.92 +/- 0.73 11.780% * 27.3553% (0.13 2.38 11.71) = 21.338% kept QG2 THR 10 - QG MET 18 6.16 +/- 1.46 13.333% * 21.0675% (0.05 4.41 22.44) = 18.600% kept QG2 THR 11 - QG MET 18 5.72 +/- 2.49 23.855% * 3.0534% (0.16 0.22 4.19) = 4.823% kept HG3 ARG+ 78 - QG MET 18 8.92 +/- 1.82 4.217% * 2.0833% (0.07 0.32 0.02) = 0.582% kept QG2 THR 14 - QG MET 18 4.59 +/- 1.02 23.732% * 0.1663% (0.10 0.02 0.02) = 0.261% kept HB3 LEU 68 - QG MET 18 14.89 +/- 2.54 2.855% * 0.1299% (0.07 0.02 0.02) = 0.025% HG3 LYS+ 32 - QG MET 18 15.98 +/- 2.73 1.456% * 0.2171% (0.12 0.02 0.02) = 0.021% QG2 THR 2 - QG MET 18 14.76 +/- 1.57 0.832% * 0.1789% (0.10 0.02 0.02) = 0.010% Distance limit 4.06 A violated in 0 structures by 0.01 A, kept. Peak 1370 (0.84, 2.58, 31.84 ppm): 11 chemical-shift based assignments, quality = 0.175, support = 3.14, residual support = 29.0: QD1 ILE 9 - QG MET 18 4.44 +/- 1.70 27.641% * 39.4173% (0.17 1.00 3.23 31.92) = 46.935% kept QG2 ILE 9 - QG MET 18 4.65 +/- 1.25 23.360% * 43.4529% (0.18 1.00 3.45 31.92) = 43.727% kept QG2 ILE 79 - QG MET 18 6.65 +/- 1.82 13.786% * 14.8349% (0.16 1.00 1.31 0.41) = 8.810% kept T QD1 LEU 50 - QG MET 18 9.78 +/- 2.02 6.740% * 0.9485% (0.07 10.00 0.02 0.02) = 0.275% kept QG2 VAL 39 - QG MET 18 9.53 +/- 4.93 12.484% * 0.2527% (0.18 1.00 0.02 0.02) = 0.136% kept QG2 VAL 84 - QG MET 18 10.79 +/- 2.01 4.208% * 0.2333% (0.17 1.00 0.02 0.02) = 0.042% QG1 VAL 84 - QG MET 18 12.04 +/- 2.27 2.212% * 0.2505% (0.18 1.00 0.02 0.02) = 0.024% QD2 LEU 37 - QG MET 18 10.64 +/- 2.40 3.163% * 0.1736% (0.12 1.00 0.02 0.02) = 0.024% QD1 LEU 68 - QG MET 18 12.66 +/- 1.96 1.347% * 0.1931% (0.14 1.00 0.02 0.02) = 0.011% QD1 LEU 7 - QG MET 18 8.46 +/- 1.13 4.370% * 0.0500% (0.04 1.00 0.02 0.02) = 0.009% HG LEU 71 - QG MET 18 17.53 +/- 2.78 0.690% * 0.1931% (0.14 1.00 0.02 0.02) = 0.006% Distance limit 4.25 A violated in 0 structures by 0.03 A, kept. Peak 1371 (1.02, 2.03, 36.04 ppm): 5 chemical-shift based assignments, quality = 0.294, support = 3.74, residual support = 14.1: QG2 THR 10 - QB MET 18 4.96 +/- 1.37 48.762% * 51.3949% (0.14 5.35 22.44) = 61.311% kept QG1 VAL 38 - QB MET 18 8.70 +/- 4.59 34.304% * 45.6831% (0.54 1.20 0.78) = 38.339% kept QG2 THR 62 - QB MET 18 14.52 +/- 2.73 5.285% * 1.2949% (0.92 0.02 0.02) = 0.167% kept QG1 VAL 43 - QB MET 18 10.77 +/- 2.11 10.553% * 0.6016% (0.43 0.02 0.02) = 0.155% kept QG2 THR 106 - QB MET 18 25.02 +/- 8.05 1.095% * 1.0254% (0.73 0.02 0.02) = 0.027% Distance limit 3.92 A violated in 5 structures by 0.74 A, kept. Peak 1372 (1.09, 2.03, 36.04 ppm): 6 chemical-shift based assignments, quality = 0.693, support = 2.01, residual support = 12.0: T HG3 LYS+ 20 - QB MET 18 4.54 +/- 1.70 27.927% * 81.4026% (0.73 10.00 1.79 11.71) = 87.065% kept QG2 THR 10 - QB MET 18 4.96 +/- 1.37 19.165% * 8.5951% (0.26 1.00 5.35 22.44) = 6.309% kept QG2 THR 11 - QB MET 18 5.54 +/- 1.91 16.007% * 7.2098% (0.83 1.00 1.40 4.19) = 4.420% kept HB3 LYS+ 20 - QB MET 18 4.36 +/- 0.74 21.564% * 2.6415% (0.19 1.00 2.24 11.71) = 2.182% kept QB ALA 81 - QB MET 18 5.39 +/- 1.45 13.692% * 0.0331% (0.27 1.00 0.02 0.02) = 0.017% HG3 LYS+ 32 - QB MET 18 14.51 +/- 2.72 1.645% * 0.1180% (0.95 1.00 0.02 0.02) = 0.007% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 1373 (0.84, 2.03, 36.04 ppm): 11 chemical-shift based assignments, quality = 0.792, support = 2.97, residual support = 29.1: QD1 ILE 9 - QB MET 18 3.63 +/- 1.67 33.255% * 36.4785% (0.73 3.08 31.92) = 45.619% kept QG2 ILE 9 - QB MET 18 3.78 +/- 1.43 27.038% * 44.6067% (0.83 3.32 31.92) = 45.354% kept QG2 ILE 79 - QB MET 18 5.35 +/- 1.55 17.860% * 10.9912% (0.96 0.71 0.41) = 7.382% kept QG2 VAL 39 - QB MET 18 9.25 +/- 4.34 7.608% * 4.6331% (0.86 0.33 0.02) = 1.326% kept QD2 LEU 37 - QB MET 18 10.04 +/- 2.11 3.105% * 2.1238% (0.39 0.33 0.02) = 0.248% kept QG2 VAL 84 - QB MET 18 10.25 +/- 1.80 2.550% * 0.3089% (0.95 0.02 0.02) = 0.030% QG1 VAL 84 - QB MET 18 11.56 +/- 2.16 1.814% * 0.2586% (0.80 0.02 0.02) = 0.018% QD1 LEU 68 - QB MET 18 11.38 +/- 1.68 1.320% * 0.1507% (0.47 0.02 0.02) = 0.007% QD1 LEU 50 - QB MET 18 8.45 +/- 1.58 3.665% * 0.0542% (0.17 0.02 0.02) = 0.007% HG LEU 71 - QB MET 18 15.97 +/- 2.24 0.470% * 0.2988% (0.92 0.02 0.02) = 0.005% QD2 LEU 61 - QB MET 18 12.93 +/- 2.96 1.316% * 0.0956% (0.30 0.02 0.02) = 0.005% Distance limit 3.77 A violated in 0 structures by 0.02 A, kept. Peak 1374 (0.73, 4.68, 54.81 ppm): 16 chemical-shift based assignments, quality = 0.0754, support = 3.76, residual support = 34.6: QG2 ILE 48 - HA ARG+ 47 5.03 +/- 0.49 22.326% * 66.6833% (0.09 1.00 5.09 48.94) = 70.597% kept T QD1 LEU 61 - HA ARG+ 47 7.08 +/- 4.74 25.022% * 23.3425% (0.03 10.00 0.62 0.19) = 27.697% kept QD1 ILE 79 - HA MET 18 8.14 +/- 2.21 8.289% * 1.0626% (0.36 1.00 0.02 0.41) = 0.418% kept QD2 LEU 35 - HA MET 18 10.22 +/- 3.36 4.314% * 1.4995% (0.51 1.00 0.02 0.02) = 0.307% kept QG2 ILE 48 - HA MET 18 11.06 +/- 2.52 4.564% * 1.3241% (0.45 1.00 0.02 0.02) = 0.287% kept QG2 VAL 73 - HA MET 18 12.05 +/- 3.13 2.759% * 0.9787% (0.33 1.00 0.02 0.02) = 0.128% kept QD1 LEU 61 - HA MET 18 15.16 +/- 3.39 6.004% * 0.3823% (0.13 1.00 0.02 0.02) = 0.109% kept QD1 LEU 57 - HA MET 18 13.53 +/- 2.36 1.907% * 1.0626% (0.36 1.00 0.02 0.02) = 0.096% QD2 LEU 35 - HA ARG+ 47 7.66 +/- 1.47 6.480% * 0.2968% (0.10 1.00 0.02 0.02) = 0.091% QD1 LEU 57 - HA ARG+ 47 7.19 +/- 0.73 8.299% * 0.2103% (0.07 1.00 0.02 0.02) = 0.083% QG2 VAL 4 - HA MET 18 13.45 +/- 1.20 1.164% * 1.0626% (0.36 1.00 0.02 0.02) = 0.059% QD1 ILE 79 - HA ARG+ 47 9.11 +/- 1.57 5.221% * 0.2103% (0.07 1.00 0.02 0.02) = 0.052% QG1 VAL 4 - HA MET 18 13.96 +/- 0.81 0.859% * 1.2359% (0.42 1.00 0.02 0.02) = 0.050% QG2 VAL 73 - HA ARG+ 47 13.29 +/- 2.67 1.599% * 0.1937% (0.07 1.00 0.02 0.02) = 0.015% QG1 VAL 4 - HA ARG+ 47 17.06 +/- 1.69 0.621% * 0.2446% (0.08 1.00 0.02 0.02) = 0.007% QG2 VAL 4 - HA ARG+ 47 17.51 +/- 1.90 0.571% * 0.2103% (0.07 1.00 0.02 0.02) = 0.006% Distance limit 3.87 A violated in 0 structures by 0.39 A, kept. Peak 1375 (0.88, 4.68, 54.81 ppm): 12 chemical-shift based assignments, quality = 0.495, support = 0.02, residual support = 0.326: QG2 VAL 38 - HA MET 18 10.60 +/- 5.20 20.796% * 18.2664% (0.60 0.02 0.78) = 40.416% kept QD1 LEU 7 - HA MET 18 8.89 +/- 1.17 13.869% * 18.2664% (0.60 0.02 0.02) = 26.953% kept QD1 LEU 50 - HA MET 18 10.54 +/- 1.85 9.653% * 12.9151% (0.42 0.02 0.02) = 13.264% kept QG2 VAL 38 - HA ARG+ 47 9.83 +/- 2.04 10.372% * 3.6149% (0.12 0.02 0.02) = 3.989% kept QD2 LEU 37 - HA MET 18 13.10 +/- 2.55 4.842% * 6.3426% (0.21 0.02 0.02) = 3.267% kept QD1 LEU 7 - HA ARG+ 47 11.44 +/- 1.36 7.664% * 3.6149% (0.12 0.02 0.02) = 2.947% kept QD1 LEU 68 - HA MET 18 13.74 +/- 2.11 4.512% * 5.0788% (0.17 0.02 0.02) = 2.438% kept QD2 LEU 37 - HA ARG+ 47 9.81 +/- 2.50 15.681% * 1.2552% (0.04 0.02 0.02) = 2.094% kept QD1 LEU 50 - HA ARG+ 47 10.35 +/- 0.69 7.560% * 2.5559% (0.08 0.02 0.02) = 2.056% kept QG1 VAL 114 - HA MET 18 42.44 +/-14.14 0.785% * 22.6102% (0.74 0.02 0.02) = 1.888% kept QD1 LEU 68 - HA ARG+ 47 13.40 +/- 1.49 3.646% * 1.0051% (0.03 0.02 0.02) = 0.390% kept QG1 VAL 114 - HA ARG+ 47 40.84 +/-12.21 0.622% * 4.4745% (0.15 0.02 0.02) = 0.296% kept Distance limit 3.94 A violated in 15 structures by 2.03 A, eliminated. Peak unassigned. Peak 1376 (4.67, 2.03, 36.04 ppm): 7 chemical-shift based assignments, quality = 0.685, support = 3.32, residual support = 34.7: O T HA MET 18 - QB MET 18 2.55 +/- 0.05 73.692% * 92.4252% (0.69 10.0 10.00 3.31 35.17) = 98.044% kept HA PRO 17 - QB MET 18 3.92 +/- 0.13 20.597% * 6.5134% (0.24 1.0 1.00 4.10 11.74) = 1.931% kept T HA ARG+ 47 - QB MET 18 11.00 +/- 2.28 2.029% * 0.7720% (0.58 1.0 10.00 0.02 0.02) = 0.023% HA LEU 61 - QB MET 18 15.25 +/- 2.62 0.637% * 0.1063% (0.80 1.0 1.00 0.02 0.02) = 0.001% HA SER 67 - QB MET 18 16.03 +/- 1.95 0.433% * 0.1063% (0.80 1.0 1.00 0.02 0.02) = 0.001% HA ASP- 15 - QB MET 18 8.49 +/- 0.87 2.206% * 0.0196% (0.15 1.0 1.00 0.02 0.02) = 0.001% HA SER 27 - QB MET 18 17.23 +/- 2.01 0.406% * 0.0571% (0.43 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 1377 (8.58, 2.58, 31.84 ppm): 3 chemical-shift based assignments, quality = 0.131, support = 6.72, residual support = 46.1: HN GLU- 19 - QG MET 18 3.41 +/- 0.71 80.257% * 99.6388% (0.13 6.72 46.17) = 99.934% kept HN GLU- 94 - QG MET 18 16.60 +/- 6.78 18.568% * 0.2804% (0.12 0.02 0.02) = 0.065% HN LEU 57 - QG MET 18 15.53 +/- 2.54 1.175% * 0.0808% (0.04 0.02 0.02) = 0.001% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 1378 (8.86, 2.58, 31.84 ppm): 3 chemical-shift based assignments, quality = 0.174, support = 3.72, residual support = 35.2: HN MET 18 - QG MET 18 3.81 +/- 0.32 89.081% * 99.3726% (0.17 3.72 35.17) = 99.977% kept HN TYR 5 - QG MET 18 13.34 +/- 0.89 2.376% * 0.5421% (0.18 0.02 0.02) = 0.015% HN THR 62 - QG MET 18 16.98 +/- 3.12 8.543% * 0.0853% (0.03 0.02 0.02) = 0.008% Distance limit 4.01 A violated in 0 structures by 0.04 A, kept. Peak 1379 (8.59, 2.03, 36.04 ppm): 5 chemical-shift based assignments, quality = 0.922, support = 5.66, residual support = 46.2: HN GLU- 19 - QB MET 18 3.14 +/- 0.59 85.311% * 99.5640% (0.92 5.66 46.17) = 99.978% kept HN GLU- 94 - QB MET 18 16.41 +/- 6.14 10.784% * 0.1368% (0.36 0.02 0.02) = 0.017% HN LEU 57 - QB MET 18 14.14 +/- 1.97 1.379% * 0.1634% (0.43 0.02 0.02) = 0.003% HN LEU 61 - QB MET 18 13.83 +/- 2.62 2.228% * 0.0721% (0.19 0.02 0.02) = 0.002% HN MET 1 - QB MET 18 21.86 +/- 1.34 0.298% * 0.0638% (0.17 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.07 A, kept. Peak 1380 (8.86, 2.03, 36.04 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 3.72, residual support = 35.2: O HN MET 18 - QB MET 18 2.38 +/- 0.15 97.509% * 99.8826% (0.92 10.0 3.72 35.17) = 99.999% kept HN TYR 5 - QB MET 18 11.96 +/- 0.70 0.834% * 0.1014% (0.94 1.0 0.02 0.02) = 0.001% HN THR 62 - QB MET 18 15.60 +/- 2.71 1.657% * 0.0160% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 1381 (9.12, 2.03, 36.04 ppm): 2 chemical-shift based assignments, quality = 0.73, support = 3.27, residual support = 31.9: HN ILE 9 - QB MET 18 3.31 +/- 1.38 80.838% * 99.5494% (0.73 3.27 31.92) = 99.893% kept HN ILE 48 - QB MET 18 10.67 +/- 2.42 19.162% * 0.4506% (0.54 0.02 0.02) = 0.107% kept Distance limit 4.31 A violated in 0 structures by 0.05 A, kept. Peak 1382 (8.58, 4.68, 54.81 ppm): 6 chemical-shift based assignments, quality = 0.542, support = 5.43, residual support = 46.2: O HN GLU- 19 - HA MET 18 2.41 +/- 0.20 88.829% * 99.8345% (0.54 10.0 5.43 46.17) = 99.990% kept HN GLU- 94 - HA MET 18 19.31 +/- 7.96 8.921% * 0.0944% (0.51 1.0 0.02 0.02) = 0.009% HN GLU- 19 - HA ARG+ 47 15.52 +/- 2.77 0.663% * 0.0198% (0.11 1.0 0.02 0.02) = 0.000% HN LEU 57 - HA MET 18 16.93 +/- 2.72 0.405% * 0.0272% (0.15 1.0 0.02 0.02) = 0.000% HN GLU- 94 - HA ARG+ 47 17.04 +/- 4.26 0.561% * 0.0187% (0.10 1.0 0.02 0.02) = 0.000% HN LEU 57 - HA ARG+ 47 13.00 +/- 0.79 0.621% * 0.0054% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 1383 (8.87, 4.68, 54.81 ppm): 4 chemical-shift based assignments, quality = 0.732, support = 4.05, residual support = 35.2: O HN MET 18 - HA MET 18 2.91 +/- 0.01 95.743% * 99.8825% (0.73 10.0 4.05 35.17) = 99.999% kept HN TYR 5 - HA MET 18 14.12 +/- 0.73 0.867% * 0.0816% (0.60 1.0 0.02 0.02) = 0.001% HN MET 18 - HA ARG+ 47 12.80 +/- 2.63 2.918% * 0.0198% (0.14 1.0 0.02 0.02) = 0.001% HN TYR 5 - HA ARG+ 47 17.78 +/- 1.54 0.472% * 0.0161% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 1384 (1.94, 2.00, 30.54 ppm): 12 chemical-shift based assignments, quality = 0.88, support = 3.13, residual support = 108.8: O T HB3 GLU- 19 - HB2 GLU- 19 1.75 +/- 0.00 73.458% * 83.6272% (0.92 10.0 10.00 3.00 108.16) = 95.322% kept O HB2 MET 46 - HG3 MET 46 2.79 +/- 0.24 19.677% * 15.2307% (0.17 10.0 1.00 5.89 122.83) = 4.650% kept T QB GLU- 94 - HB2 GLU- 19 20.82 +/- 9.32 5.441% * 0.2956% (0.32 1.0 10.00 0.02 0.02) = 0.025% T QB GLU- 94 - HG3 MET 46 17.41 +/- 3.79 0.311% * 0.1523% (0.17 1.0 10.00 0.02 0.02) = 0.001% T HB3 GLU- 19 - HG3 MET 46 16.14 +/- 1.69 0.104% * 0.4309% (0.47 1.0 10.00 0.02 0.02) = 0.001% HB2 LEU 71 - HB2 GLU- 19 17.03 +/- 3.26 0.496% * 0.0836% (0.92 1.0 1.00 0.02 0.02) = 0.001% HB2 LEU 71 - HG3 MET 46 16.88 +/- 1.85 0.094% * 0.0431% (0.47 1.0 1.00 0.02 0.02) = 0.000% HB3 GLN 56 - HB2 GLU- 19 18.69 +/- 2.26 0.073% * 0.0491% (0.54 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 66 - HB2 GLU- 19 21.13 +/- 3.44 0.140% * 0.0216% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB2 MET 46 - HB2 GLU- 19 16.67 +/- 2.08 0.102% * 0.0296% (0.32 1.0 1.00 0.02 0.02) = 0.000% HB3 GLN 56 - HG3 MET 46 19.74 +/- 1.25 0.054% * 0.0253% (0.28 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 66 - HG3 MET 46 20.53 +/- 1.69 0.049% * 0.0111% (0.12 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 1385 (4.95, 2.00, 30.54 ppm): 6 chemical-shift based assignments, quality = 0.948, support = 4.89, residual support = 108.1: O T HA GLU- 19 - HB2 GLU- 19 2.51 +/- 0.08 82.887% * 99.2462% (0.95 10.0 10.00 4.90 108.16) = 99.985% kept HA ASP- 6 - HB2 GLU- 19 6.40 +/- 1.29 7.534% * 0.0642% (0.61 1.0 1.00 0.02 0.02) = 0.006% HA ILE 48 - HG3 MET 46 6.50 +/- 1.26 8.160% * 0.0494% (0.47 1.0 1.00 0.02 11.14) = 0.005% T HA GLU- 19 - HG3 MET 46 14.77 +/- 1.97 0.476% * 0.5114% (0.49 1.0 10.00 0.02 0.02) = 0.003% HA ILE 48 - HB2 GLU- 19 14.32 +/- 2.39 0.634% * 0.0958% (0.92 1.0 1.00 0.02 0.02) = 0.001% HA ASP- 6 - HG3 MET 46 17.09 +/- 1.98 0.309% * 0.0331% (0.32 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 1386 (2.00, 1.93, 30.54 ppm): 24 chemical-shift based assignments, quality = 0.914, support = 3.0, residual support = 108.1: O T HB2 GLU- 19 - HB3 GLU- 19 1.75 +/- 0.00 80.504% * 94.9002% (0.92 10.0 10.00 3.00 108.16) = 99.839% kept QB MET 18 - HB3 GLU- 19 5.26 +/- 0.47 3.262% * 3.4173% (0.19 1.0 1.00 3.51 46.17) = 0.146% kept T HB2 GLU- 19 - QB GLU- 94 20.82 +/- 9.32 5.934% * 0.1198% (0.12 1.0 10.00 0.02 0.02) = 0.009% T HG3 MET 46 - HB3 GLU- 19 16.14 +/- 1.69 0.115% * 0.8214% (0.79 1.0 10.00 0.02 0.02) = 0.001% HB ILE 9 - HB3 GLU- 19 8.70 +/- 1.59 0.861% * 0.0964% (0.93 1.0 1.00 0.02 0.02) = 0.001% HB3 MET 26 - HB3 GLU- 19 17.89 +/- 3.38 0.915% * 0.0882% (0.85 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 17 - HB3 GLU- 19 7.95 +/- 1.20 1.156% * 0.0441% (0.43 1.0 1.00 0.02 0.02) = 0.001% HB ILE 79 - HB3 GLU- 19 9.39 +/- 2.32 1.387% * 0.0304% (0.29 1.0 1.00 0.02 0.02) = 0.001% T HG3 MET 46 - QB GLU- 94 17.41 +/- 3.79 0.353% * 0.1036% (0.10 1.0 10.00 0.02 0.02) = 0.000% HB3 LYS+ 34 - HB3 GLU- 19 13.63 +/- 2.14 0.260% * 0.0882% (0.85 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - HB3 GLU- 19 26.75 +/- 8.75 0.184% * 0.0983% (0.95 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 60 - HB3 GLU- 19 20.97 +/- 3.28 0.162% * 0.0636% (0.61 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 99 - HB3 GLU- 19 23.08 +/- 8.16 0.278% * 0.0304% (0.29 1.0 1.00 0.02 0.02) = 0.000% HB ILE 9 - QB GLU- 94 17.93 +/- 5.83 0.502% * 0.0122% (0.12 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 99 - QB GLU- 94 10.12 +/- 2.13 1.247% * 0.0038% (0.04 1.0 1.00 0.02 0.02) = 0.000% QB MET 18 - QB GLU- 94 15.74 +/- 5.81 1.441% * 0.0025% (0.02 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 60 - QB GLU- 94 18.19 +/- 6.87 0.355% * 0.0080% (0.08 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 17 - QB GLU- 94 19.20 +/- 6.73 0.505% * 0.0056% (0.05 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - QB GLU- 94 16.52 +/- 2.71 0.138% * 0.0124% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 34 - QB GLU- 94 20.62 +/- 5.97 0.130% * 0.0111% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HB3 GLU- 19 51.67 +/-17.63 0.046% * 0.0245% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB ILE 79 - QB GLU- 94 18.62 +/- 5.28 0.211% * 0.0038% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 26 - QB GLU- 94 25.82 +/- 6.67 0.048% * 0.0111% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - QB GLU- 94 42.77 +/- 7.95 0.008% * 0.0031% (0.03 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 1387 (4.95, 1.93, 30.54 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 4.89, residual support = 108.1: O T HA GLU- 19 - HB3 GLU- 19 2.77 +/- 0.29 83.271% * 99.6568% (0.90 10.0 10.00 4.90 108.16) = 99.980% kept T HA GLU- 19 - QB GLU- 94 19.76 +/- 8.21 8.813% * 0.1258% (0.11 1.0 10.00 0.02 0.02) = 0.013% HA ASP- 6 - HB3 GLU- 19 7.68 +/- 0.94 4.893% * 0.0880% (0.79 1.0 1.00 0.02 0.02) = 0.005% HA ILE 48 - HB3 GLU- 19 14.39 +/- 2.27 0.881% * 0.1051% (0.95 1.0 1.00 0.02 0.02) = 0.001% HA ASP- 6 - QB GLU- 94 22.82 +/- 7.84 1.357% * 0.0111% (0.10 1.0 1.00 0.02 0.02) = 0.000% HA ILE 48 - QB GLU- 94 17.53 +/- 4.25 0.786% * 0.0133% (0.12 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 1388 (2.19, 2.27, 36.04 ppm): 13 chemical-shift based assignments, quality = 0.971, support = 3.31, residual support = 108.2: O T HG3 GLU- 19 - HG2 GLU- 19 1.75 +/- 0.00 95.799% * 96.5439% (0.97 10.0 10.00 3.31 108.16) = 99.994% kept T QG GLU- 101 - HG2 GLU- 19 25.04 +/- 7.69 0.136% * 0.9214% (0.93 1.0 10.00 0.02 0.02) = 0.001% HB2 LEU 68 - HG2 GLU- 19 15.35 +/- 2.84 0.930% * 0.0965% (0.97 1.0 1.00 0.02 0.02) = 0.001% T HG2 GLU- 3 - HG2 GLU- 19 18.45 +/- 1.49 0.089% * 0.9548% (0.96 1.0 10.00 0.02 0.02) = 0.001% T HG3 GLU- 3 - HG2 GLU- 19 18.70 +/- 1.49 0.088% * 0.9548% (0.96 1.0 10.00 0.02 0.02) = 0.001% QG GLU- 98 - HG2 GLU- 19 22.88 +/- 8.72 0.944% * 0.0874% (0.88 1.0 1.00 0.02 0.02) = 0.001% HG LEU 68 - HG2 GLU- 19 15.12 +/- 2.96 0.470% * 0.0972% (0.98 1.0 1.00 0.02 0.02) = 0.000% HB2 MET 26 - HG2 GLU- 19 17.84 +/- 2.65 0.314% * 0.0972% (0.98 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 89 - HG2 GLU- 19 14.73 +/- 2.21 0.203% * 0.0972% (0.98 1.0 1.00 0.02 0.02) = 0.000% HB ILE 48 - HG2 GLU- 19 15.86 +/- 3.55 0.616% * 0.0301% (0.30 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HG2 GLU- 19 17.16 +/- 2.31 0.144% * 0.0512% (0.52 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 36 - HG2 GLU- 19 17.22 +/- 2.30 0.127% * 0.0512% (0.52 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 23 - HG2 GLU- 19 16.22 +/- 1.29 0.139% * 0.0171% (0.17 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 1389 (2.27, 2.19, 36.04 ppm): 16 chemical-shift based assignments, quality = 0.972, support = 3.31, residual support = 108.2: O T HG2 GLU- 19 - HG3 GLU- 19 1.75 +/- 0.00 96.975% * 98.5578% (0.97 10.0 10.00 3.31 108.16) = 99.998% kept HB3 TYR 22 - HG3 GLU- 19 10.77 +/- 1.38 0.563% * 0.0796% (0.78 1.0 1.00 0.02 0.02) = 0.000% T HG2 GLU- 19 - HG2 GLU- 3 18.45 +/- 1.49 0.090% * 0.4086% (0.40 1.0 10.00 0.02 0.02) = 0.000% T HG2 GLU- 19 - HG3 GLU- 3 18.70 +/- 1.49 0.089% * 0.4086% (0.40 1.0 10.00 0.02 0.02) = 0.000% T HG2 GLU- 19 - QG GLU- 101 25.04 +/- 7.69 0.138% * 0.1950% (0.19 1.0 10.00 0.02 0.02) = 0.000% HB3 TYR 22 - HG3 GLU- 3 10.44 +/- 1.36 0.547% * 0.0330% (0.33 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 22 - HG2 GLU- 3 10.25 +/- 1.20 0.546% * 0.0330% (0.33 1.0 1.00 0.02 0.02) = 0.000% HB2 GLN 49 - HG3 GLU- 19 15.59 +/- 2.47 0.230% * 0.0603% (0.59 1.0 1.00 0.02 0.02) = 0.000% HB VAL 84 - HG3 GLU- 19 20.72 +/- 3.60 0.080% * 0.0722% (0.71 1.0 1.00 0.02 0.02) = 0.000% HB VAL 84 - QG GLU- 101 19.84 +/- 6.94 0.345% * 0.0143% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 22 - QG GLU- 101 24.72 +/- 7.50 0.138% * 0.0158% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB2 GLN 49 - HG2 GLU- 3 20.50 +/- 1.63 0.065% * 0.0250% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB2 GLN 49 - HG3 GLU- 3 20.82 +/- 1.97 0.064% * 0.0250% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB2 GLN 49 - QG GLU- 101 21.53 +/- 4.39 0.076% * 0.0119% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB VAL 84 - HG2 GLU- 3 27.99 +/- 3.18 0.029% * 0.0299% (0.30 1.0 1.00 0.02 0.02) = 0.000% HB VAL 84 - HG3 GLU- 3 28.13 +/- 3.30 0.028% * 0.0299% (0.30 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 1390 (4.95, 2.19, 36.04 ppm): 12 chemical-shift based assignments, quality = 0.98, support = 4.89, residual support = 108.1: O T HA GLU- 19 - HG3 GLU- 19 3.31 +/- 0.62 77.923% * 98.4973% (0.98 10.0 10.00 4.89 108.16) = 99.975% kept HA ASP- 6 - HG3 GLU- 19 7.45 +/- 1.33 9.842% * 0.0637% (0.63 1.0 1.00 0.02 0.02) = 0.008% T HA GLU- 19 - HG3 GLU- 3 16.80 +/- 1.21 0.799% * 0.4083% (0.41 1.0 10.00 0.02 0.02) = 0.004% T HA GLU- 19 - HG2 GLU- 3 16.57 +/- 1.18 0.782% * 0.4083% (0.41 1.0 10.00 0.02 0.02) = 0.004% HA ILE 48 - HG3 GLU- 19 14.89 +/- 2.51 2.098% * 0.0951% (0.95 1.0 1.00 0.02 0.02) = 0.003% T HA GLU- 19 - QG GLU- 101 24.27 +/- 7.51 0.719% * 0.1949% (0.19 1.0 10.00 0.02 0.02) = 0.002% T HA ILE 48 - QG GLU- 101 21.43 +/- 4.83 0.541% * 0.1881% (0.19 1.0 10.00 0.02 0.02) = 0.001% HA ASP- 6 - HG2 GLU- 3 11.10 +/- 1.26 2.737% * 0.0264% (0.26 1.0 1.00 0.02 0.02) = 0.001% HA ASP- 6 - HG3 GLU- 3 11.40 +/- 0.95 2.548% * 0.0264% (0.26 1.0 1.00 0.02 0.02) = 0.001% HA ILE 48 - HG3 GLU- 3 19.86 +/- 2.22 0.577% * 0.0394% (0.39 1.0 1.00 0.02 0.02) = 0.000% HA ILE 48 - HG2 GLU- 3 19.68 +/- 2.00 0.576% * 0.0394% (0.39 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 6 - QG GLU- 101 26.07 +/- 8.70 0.858% * 0.0126% (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 1391 (4.95, 2.27, 36.04 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 5.25, residual support = 108.2: O T HA GLU- 19 - HG2 GLU- 19 3.11 +/- 0.45 92.132% * 99.8391% (0.98 10.0 10.00 5.25 108.16) = 99.994% kept HA ASP- 6 - HG2 GLU- 19 8.51 +/- 1.23 6.003% * 0.0646% (0.63 1.0 1.00 0.02 0.02) = 0.004% HA ILE 48 - HG2 GLU- 19 14.36 +/- 2.45 1.865% * 0.0964% (0.95 1.0 1.00 0.02 0.02) = 0.002% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 1392 (8.58, 2.19, 36.04 ppm): 12 chemical-shift based assignments, quality = 0.818, support = 7.15, residual support = 108.1: HN GLU- 19 - HG3 GLU- 19 3.59 +/- 0.43 83.104% * 99.1468% (0.82 7.15 108.16) = 99.970% kept HN GLU- 94 - HG3 GLU- 19 22.51 +/- 8.83 10.893% * 0.1880% (0.55 0.02 0.02) = 0.025% HN GLU- 19 - HG2 GLU- 3 18.88 +/- 1.40 0.660% * 0.1150% (0.34 0.02 0.02) = 0.001% HN GLU- 19 - HG3 GLU- 3 19.08 +/- 1.40 0.627% * 0.1150% (0.34 0.02 0.02) = 0.001% HN LEU 57 - HG3 GLU- 19 18.84 +/- 2.72 0.770% * 0.0923% (0.27 0.02 0.02) = 0.001% HN GLU- 94 - QG GLU- 101 15.70 +/- 1.98 1.235% * 0.0372% (0.11 0.02 0.02) = 0.001% HN GLU- 19 - QG GLU- 101 24.29 +/- 7.04 0.830% * 0.0549% (0.16 0.02 0.02) = 0.001% HN GLU- 94 - HG2 GLU- 3 31.78 +/- 6.84 0.253% * 0.0780% (0.23 0.02 0.02) = 0.000% HN GLU- 94 - HG3 GLU- 3 31.80 +/- 6.52 0.239% * 0.0780% (0.23 0.02 0.02) = 0.000% HN LEU 57 - HG2 GLU- 3 21.65 +/- 1.47 0.427% * 0.0383% (0.11 0.02 0.02) = 0.000% HN LEU 57 - HG3 GLU- 3 22.13 +/- 1.92 0.402% * 0.0383% (0.11 0.02 0.02) = 0.000% HN LEU 57 - QG GLU- 101 22.97 +/- 5.81 0.561% * 0.0183% (0.05 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.05 A, kept. Peak 1393 (8.73, 2.19, 36.04 ppm): 8 chemical-shift based assignments, quality = 0.96, support = 7.39, residual support = 88.5: HN LYS+ 20 - HG3 GLU- 19 4.83 +/- 0.21 75.068% * 99.2430% (0.96 7.40 88.57) = 99.950% kept HN LYS+ 32 - HG3 GLU- 19 16.59 +/- 2.81 9.925% * 0.2375% (0.85 0.02 0.02) = 0.032% HN LYS+ 32 - HG3 GLU- 3 14.64 +/- 2.03 3.449% * 0.0984% (0.35 0.02 0.02) = 0.005% HN LYS+ 32 - HG2 GLU- 3 14.61 +/- 1.82 3.389% * 0.0984% (0.35 0.02 0.02) = 0.004% HN LYS+ 20 - HG2 GLU- 3 15.23 +/- 1.17 2.558% * 0.1112% (0.40 0.02 0.02) = 0.004% HN LYS+ 20 - HG3 GLU- 3 15.45 +/- 1.13 2.463% * 0.1112% (0.40 0.02 0.02) = 0.004% HN LYS+ 20 - QG GLU- 101 24.00 +/- 7.21 1.797% * 0.0531% (0.19 0.02 0.02) = 0.001% HN LYS+ 32 - QG GLU- 101 23.45 +/- 6.74 1.350% * 0.0470% (0.17 0.02 0.02) = 0.001% Distance limit 4.64 A violated in 0 structures by 0.22 A, kept. Peak 1394 (8.59, 2.27, 36.04 ppm): 5 chemical-shift based assignments, quality = 0.971, support = 7.8, residual support = 108.2: HN GLU- 19 - HG2 GLU- 19 2.28 +/- 0.45 91.604% * 99.6632% (0.97 7.80 108.16) = 99.993% kept HN GLU- 94 - HG2 GLU- 19 21.49 +/- 8.82 6.110% * 0.0795% (0.30 0.02 0.02) = 0.005% HN LEU 61 - HG2 GLU- 19 18.94 +/- 3.49 1.835% * 0.0643% (0.24 0.02 0.02) = 0.001% HN LEU 57 - HG2 GLU- 19 18.55 +/- 2.71 0.284% * 0.1356% (0.52 0.02 0.02) = 0.000% HN MET 1 - HG2 GLU- 19 22.06 +/- 1.55 0.167% * 0.0574% (0.22 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 1395 (8.73, 2.27, 36.04 ppm): 2 chemical-shift based assignments, quality = 0.96, support = 7.39, residual support = 88.5: HN LYS+ 20 - HG2 GLU- 19 4.89 +/- 0.07 83.712% * 99.7613% (0.96 7.40 88.57) = 99.953% kept HN LYS+ 32 - HG2 GLU- 19 16.68 +/- 3.16 16.288% * 0.2387% (0.85 0.02 0.02) = 0.047% Distance limit 4.57 A violated in 0 structures by 0.32 A, kept. Peak 1396 (8.73, 1.93, 30.54 ppm): 4 chemical-shift based assignments, quality = 0.93, support = 7.39, residual support = 88.6: HN LYS+ 20 - HB3 GLU- 19 4.47 +/- 0.17 77.621% * 99.6973% (0.93 7.39 88.57) = 99.978% kept HN LYS+ 32 - HB3 GLU- 19 16.39 +/- 2.76 4.523% * 0.2386% (0.82 0.02 0.02) = 0.014% HN LYS+ 20 - QB GLU- 94 19.74 +/- 7.72 16.158% * 0.0340% (0.12 0.02 0.02) = 0.007% HN LYS+ 32 - QB GLU- 94 20.79 +/- 6.32 1.698% * 0.0301% (0.10 0.02 0.02) = 0.001% Distance limit 4.35 A violated in 0 structures by 0.14 A, kept. Peak 1397 (8.59, 1.93, 30.54 ppm): 10 chemical-shift based assignments, quality = 0.902, support = 7.0, residual support = 104.0: O HN GLU- 19 - HB3 GLU- 19 2.61 +/- 0.25 32.990% * 96.0738% (0.94 10.0 7.15 108.16) = 95.817% kept O HN GLU- 94 - QB GLU- 94 2.53 +/- 0.28 36.511% * 3.7752% (0.04 10.0 3.62 9.82) = 4.167% kept HN GLU- 94 - HB3 GLU- 19 21.78 +/- 9.60 10.634% * 0.0299% (0.29 1.0 0.02 0.02) = 0.010% HN GLU- 19 - QB GLU- 94 19.16 +/- 8.45 10.589% * 0.0121% (0.12 1.0 0.02 0.02) = 0.004% HN LEU 57 - QB GLU- 94 18.29 +/- 6.91 8.468% * 0.0064% (0.06 1.0 0.02 0.02) = 0.002% HN LEU 61 - HB3 GLU- 19 18.94 +/- 3.09 0.321% * 0.0242% (0.24 1.0 0.02 0.02) = 0.000% HN LEU 57 - HB3 GLU- 19 18.62 +/- 2.72 0.125% * 0.0510% (0.50 1.0 0.02 0.02) = 0.000% HN MET 1 - HB3 GLU- 19 21.41 +/- 1.75 0.068% * 0.0216% (0.21 1.0 0.02 0.02) = 0.000% HN LEU 61 - QB GLU- 94 18.55 +/- 6.27 0.266% * 0.0030% (0.03 1.0 0.02 0.02) = 0.000% HN MET 1 - QB GLU- 94 32.52 +/- 8.21 0.028% * 0.0027% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 1398 (8.60, 2.00, 30.54 ppm): 10 chemical-shift based assignments, quality = 0.866, support = 7.05, residual support = 106.9: O HN GLU- 19 - HB2 GLU- 19 3.60 +/- 0.07 54.508% * 97.8079% (0.88 10.0 7.11 108.16) = 98.716% kept HN VAL 82 - HG3 MET 46 4.18 +/- 0.60 37.965% * 1.8186% (0.12 1.0 2.67 13.57) = 1.278% kept HN LEU 61 - HG3 MET 46 11.44 +/- 2.59 2.894% * 0.0287% (0.26 1.0 0.02 0.02) = 0.002% HN LEU 61 - HB2 GLU- 19 18.68 +/- 2.96 1.066% * 0.0557% (0.50 1.0 0.02 0.02) = 0.001% HN GLU- 19 - HG3 MET 46 14.30 +/- 1.73 1.056% * 0.0504% (0.45 1.0 0.02 0.02) = 0.001% HN LEU 57 - HB2 GLU- 19 18.55 +/- 2.47 0.499% * 0.0885% (0.79 1.0 0.02 0.02) = 0.001% HN LEU 57 - HG3 MET 46 16.57 +/- 1.28 0.616% * 0.0456% (0.41 1.0 0.02 0.02) = 0.001% HN VAL 82 - HB2 GLU- 19 15.64 +/- 2.40 0.929% * 0.0264% (0.24 1.0 0.02 0.02) = 0.000% HN MET 1 - HB2 GLU- 19 19.96 +/- 1.44 0.349% * 0.0516% (0.46 1.0 0.02 0.02) = 0.000% HN MET 1 - HG3 MET 46 29.20 +/- 2.54 0.118% * 0.0266% (0.24 1.0 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.01 A, kept. Peak 1399 (8.74, 2.00, 30.54 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 8.59, residual support = 88.5: HN LYS+ 20 - HB2 GLU- 19 3.83 +/- 0.17 85.451% * 99.5096% (0.90 8.59 88.57) = 99.967% kept HN LYS+ 32 - HB2 GLU- 19 15.65 +/- 2.86 8.664% * 0.2448% (0.95 0.02 0.02) = 0.025% HN LYS+ 32 - HG3 MET 46 11.94 +/- 1.49 3.525% * 0.1262% (0.49 0.02 0.02) = 0.005% HN LYS+ 20 - HG3 MET 46 13.54 +/- 2.06 2.360% * 0.1193% (0.46 0.02 0.02) = 0.003% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 1400 (8.74, 4.94, 56.10 ppm): 2 chemical-shift based assignments, quality = 0.744, support = 8.77, residual support = 88.6: O HN LYS+ 20 - HA GLU- 19 2.23 +/- 0.04 95.909% * 99.8944% (0.74 10.0 8.77 88.57) = 99.995% kept HN LYS+ 32 - HA GLU- 19 14.40 +/- 2.82 4.091% * 0.1056% (0.79 1.0 0.02 0.02) = 0.005% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 1401 (1.34, 1.12, 38.31 ppm): 10 chemical-shift based assignments, quality = 0.787, support = 7.49, residual support = 197.2: O HB2 LYS+ 20 - HB3 LYS+ 20 1.75 +/- 0.00 56.941% * 62.9293% (0.85 10.0 7.60 199.50) = 83.860% kept O HG2 LYS+ 20 - HB3 LYS+ 20 2.48 +/- 0.16 20.473% * 31.2498% (0.42 10.0 7.31 199.50) = 14.973% kept QG2 THR 10 - HB3 LYS+ 20 6.03 +/- 2.22 8.962% * 5.4820% (0.79 1.0 1.88 4.49) = 1.150% kept HB3 LEU 35 - HB3 LYS+ 20 8.87 +/- 3.90 10.813% * 0.0576% (0.78 1.0 0.02 0.02) = 0.015% HB3 LEU 7 - HB3 LYS+ 20 5.86 +/- 1.10 1.995% * 0.0312% (0.42 1.0 0.02 20.05) = 0.001% HG3 ARG+ 47 - HB3 LYS+ 20 13.61 +/- 3.22 0.468% * 0.0466% (0.63 1.0 0.02 0.02) = 0.001% HB3 LEU 28 - HB3 LYS+ 20 15.10 +/- 2.41 0.109% * 0.0629% (0.85 1.0 0.02 0.02) = 0.000% HG3 LYS+ 58 - HB3 LYS+ 20 13.53 +/- 1.42 0.138% * 0.0363% (0.49 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HB3 LYS+ 20 60.67 +/-17.95 0.054% * 0.0576% (0.78 1.0 0.02 0.02) = 0.000% QG LYS+ 109 - HB3 LYS+ 20 33.98 +/-12.54 0.047% * 0.0466% (0.63 1.0 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 1402 (1.32, 1.11, 25.04 ppm): 11 chemical-shift based assignments, quality = 0.712, support = 7.41, residual support = 197.7: O HG2 LYS+ 20 - HG3 LYS+ 20 1.75 +/- 0.00 67.372% * 61.9088% (0.75 10.0 7.43 199.50) = 92.243% kept O HB2 LYS+ 20 - HG3 LYS+ 20 2.66 +/- 0.28 21.031% * 13.2721% (0.16 10.0 7.93 199.50) = 6.173% kept HB3 LYS+ 21 - HG3 LYS+ 20 6.03 +/- 1.16 2.717% * 14.4134% (0.68 1.0 5.15 131.77) = 0.866% kept QG2 THR 10 - HG3 LYS+ 20 6.38 +/- 1.85 3.806% * 7.0111% (0.70 1.0 2.44 4.49) = 0.590% kept QG LYS+ 21 - HG3 LYS+ 20 6.47 +/- 1.03 1.768% * 3.1950% (0.14 1.0 5.44 131.77) = 0.125% kept HB3 LEU 35 - HG3 LYS+ 20 9.11 +/- 3.25 1.632% * 0.0353% (0.43 1.0 0.02 0.02) = 0.001% HG12 ILE 48 - HG3 LYS+ 20 10.91 +/- 2.72 1.121% * 0.0301% (0.36 1.0 0.02 0.02) = 0.001% HG3 LYS+ 58 - HG3 LYS+ 20 14.19 +/- 1.29 0.138% * 0.0582% (0.70 1.0 0.02 0.02) = 0.000% QG LYS+ 92 - HG3 LYS+ 20 18.21 +/- 4.90 0.219% * 0.0276% (0.33 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HG3 LYS+ 20 60.60 +/-17.88 0.077% * 0.0353% (0.43 1.0 0.02 0.02) = 0.000% HB3 LEU 28 - HG3 LYS+ 20 15.49 +/- 1.99 0.118% * 0.0133% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 1403 (1.51, 1.11, 25.04 ppm): 9 chemical-shift based assignments, quality = 0.632, support = 3.71, residual support = 62.8: QD LYS+ 21 - HG3 LYS+ 20 5.91 +/- 1.15 18.728% * 39.1997% (0.53 5.57 131.77) = 35.221% kept HG12 ILE 9 - HG3 LYS+ 20 6.10 +/- 2.93 29.043% * 21.5560% (0.78 2.05 10.21) = 30.036% kept QG2 THR 10 - HG3 LYS+ 20 6.38 +/- 1.85 21.184% * 24.9902% (0.77 2.44 4.49) = 25.398% kept HB2 LYS+ 21 - HG3 LYS+ 20 6.70 +/- 1.51 14.144% * 13.5725% (0.18 5.60 131.77) = 9.210% kept QG LYS+ 33 - HG3 LYS+ 20 10.76 +/- 2.10 7.154% * 0.1580% (0.59 0.02 0.02) = 0.054% QD LYS+ 32 - HG3 LYS+ 20 11.77 +/- 2.37 4.780% * 0.1887% (0.70 0.02 0.02) = 0.043% HB3 ARG+ 47 - HG3 LYS+ 20 12.18 +/- 2.88 3.705% * 0.1817% (0.68 0.02 0.02) = 0.032% HB3 LYS+ 58 - HG3 LYS+ 20 14.82 +/- 1.63 0.861% * 0.0790% (0.30 0.02 0.02) = 0.003% QD LYS+ 118 - HG3 LYS+ 20 55.58 +/-16.85 0.400% * 0.0742% (0.28 0.02 0.02) = 0.001% Distance limit 3.72 A violated in 0 structures by 0.21 A, kept. Peak 1404 (1.78, 1.11, 25.04 ppm): 9 chemical-shift based assignments, quality = 0.801, support = 7.43, residual support = 198.1: O HD2 LYS+ 20 - HG3 LYS+ 20 2.72 +/- 0.26 74.648% * 96.6314% (0.81 10.0 7.46 199.50) = 99.280% kept QG2 THR 10 - HG3 LYS+ 20 6.38 +/- 1.85 17.414% * 2.9901% (0.20 1.0 2.44 4.49) = 0.717% kept QB ARG+ 78 - HG3 LYS+ 20 9.52 +/- 1.72 4.877% * 0.0171% (0.14 1.0 0.02 0.02) = 0.001% HB2 LEU 61 - HG3 LYS+ 20 15.11 +/- 2.45 0.628% * 0.0874% (0.73 1.0 0.02 0.02) = 0.001% QB GLU- 3 - HG3 LYS+ 20 14.34 +/- 1.24 0.532% * 0.0900% (0.75 1.0 0.02 0.02) = 0.001% HB3 LYS+ 58 - HG3 LYS+ 20 14.82 +/- 1.63 0.510% * 0.0457% (0.38 1.0 0.02 0.02) = 0.000% HB3 LYS+ 66 - HG3 LYS+ 20 19.51 +/- 1.98 0.226% * 0.0973% (0.81 1.0 0.02 0.02) = 0.000% QD1 LEU 71 - HG3 LYS+ 20 13.30 +/- 2.49 0.991% * 0.0217% (0.18 1.0 0.02 0.02) = 0.000% QB LYS+ 109 - HG3 LYS+ 20 33.80 +/-12.11 0.175% * 0.0193% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 1405 (2.02, 1.11, 25.04 ppm): 14 chemical-shift based assignments, quality = 0.706, support = 1.77, residual support = 13.1: T QB MET 18 - HG3 LYS+ 20 4.54 +/- 1.70 30.537% * 76.0962% (0.75 10.00 1.79 11.71) = 87.921% kept T HB ILE 9 - HG3 LYS+ 20 6.13 +/- 2.02 15.970% * 14.4884% (0.40 10.00 0.65 10.21) = 8.754% kept HB2 GLU- 19 - HG3 LYS+ 20 6.61 +/- 0.82 8.337% * 7.0114% (0.20 1.00 6.10 88.57) = 2.212% kept T HB ILE 79 - HG3 LYS+ 20 6.26 +/- 1.85 17.741% * 0.9131% (0.81 10.00 0.02 0.02) = 0.613% kept HB3 LYS+ 34 - HG3 LYS+ 20 8.29 +/- 1.94 13.410% * 0.9213% (0.53 1.00 0.31 0.02) = 0.467% kept QG MET 96 - HG3 LYS+ 20 21.35 +/- 6.56 4.347% * 0.0669% (0.59 1.00 0.02 0.02) = 0.011% HG3 MET 46 - HG3 LYS+ 20 11.22 +/- 2.10 3.084% * 0.0669% (0.59 1.00 0.02 0.02) = 0.008% QB LYS+ 99 - HG3 LYS+ 20 21.39 +/- 6.83 1.244% * 0.0913% (0.81 1.00 0.02 0.02) = 0.004% HG3 GLN 49 - HG3 LYS+ 20 12.65 +/- 1.88 1.799% * 0.0485% (0.43 1.00 0.02 0.02) = 0.003% HB VAL 97 - HG3 LYS+ 20 24.00 +/- 7.13 0.899% * 0.0738% (0.65 1.00 0.02 0.02) = 0.003% HG3 GLU- 60 - HG3 LYS+ 20 16.50 +/- 2.31 0.780% * 0.0826% (0.73 1.00 0.02 0.02) = 0.002% HB3 MET 26 - HG3 LYS+ 20 14.16 +/- 2.37 1.310% * 0.0161% (0.14 1.00 0.02 0.02) = 0.001% HB VAL 114 - HG3 LYS+ 20 50.19 +/-16.48 0.166% * 0.0889% (0.78 1.00 0.02 0.02) = 0.001% QG MET 102 - HG3 LYS+ 20 24.98 +/- 7.65 0.376% * 0.0346% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.15 A, kept. Peak 1406 (2.85, 1.11, 25.04 ppm): 2 chemical-shift based assignments, quality = 0.197, support = 0.02, residual support = 0.02: HB2 ASP- 83 - HG3 LYS+ 20 15.53 +/- 2.25 40.179% * 66.6708% (0.25 0.02 0.02) = 57.330% kept HB3 ASN 12 - HG3 LYS+ 20 13.12 +/- 2.61 59.821% * 33.3292% (0.13 0.02 0.02) = 42.670% kept Distance limit 4.16 A violated in 20 structures by 7.97 A, eliminated. Peak unassigned. Peak 1407 (4.51, 1.11, 25.04 ppm): 11 chemical-shift based assignments, quality = 0.182, support = 7.62, residual support = 199.0: O T HA LYS+ 20 - HG3 LYS+ 20 2.91 +/- 0.43 83.518% * 90.5352% (0.18 10.0 10.00 7.64 199.50) = 99.749% kept T HA ASP- 93 - HG3 LYS+ 20 19.59 +/- 6.54 2.879% * 4.0575% (0.81 1.0 10.00 0.02 0.02) = 0.154% kept T HA THR 14 - HG3 LYS+ 20 13.63 +/- 2.11 1.185% * 3.6470% (0.73 1.0 10.00 0.02 0.02) = 0.057% HB THR 11 - HG3 LYS+ 20 11.51 +/- 1.58 2.717% * 0.3847% (0.77 1.0 1.00 0.02 0.02) = 0.014% HA MET 96 - HG3 LYS+ 20 23.48 +/- 7.33 1.678% * 0.4031% (0.81 1.0 1.00 0.02 0.02) = 0.009% HA ASP- 90 - HG3 LYS+ 20 16.42 +/- 4.42 1.336% * 0.2953% (0.59 1.0 1.00 0.02 0.02) = 0.005% HA PRO 23 - HG3 LYS+ 20 11.14 +/- 1.54 2.141% * 0.1823% (0.36 1.0 1.00 0.02 0.10) = 0.005% HA PHE 91 - HG3 LYS+ 20 17.84 +/- 5.25 2.241% * 0.0712% (0.14 1.0 1.00 0.02 0.02) = 0.002% HA THR 62 - HG3 LYS+ 20 17.08 +/- 2.52 0.666% * 0.2302% (0.46 1.0 1.00 0.02 0.02) = 0.002% HA ALA 13 - HG3 LYS+ 20 14.67 +/- 2.06 1.055% * 0.1131% (0.23 1.0 1.00 0.02 0.02) = 0.002% HA SER 45 - HG3 LYS+ 20 16.37 +/- 1.96 0.584% * 0.0805% (0.16 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 1408 (1.11, 1.30, 25.04 ppm): 36 chemical-shift based assignments, quality = 0.338, support = 7.33, residual support = 196.8: O T HG3 LYS+ 20 - HG2 LYS+ 20 1.75 +/- 0.00 53.397% * 32.8001% (0.36 10.0 10.00 7.43 199.50) = 79.350% kept O T HB3 LYS+ 20 - HG2 LYS+ 20 2.48 +/- 0.16 19.276% * 19.9385% (0.22 10.0 10.00 7.31 199.50) = 17.413% kept T HG3 LYS+ 20 - QG LYS+ 21 6.47 +/- 1.03 1.389% * 38.0696% (0.42 1.0 10.00 5.44 131.77) = 2.395% kept HB3 LYS+ 20 - QG LYS+ 21 6.39 +/- 0.70 1.279% * 7.2926% (0.26 1.0 1.00 6.30 131.77) = 0.423% kept QG2 THR 10 - HG2 LYS+ 20 5.73 +/- 2.12 9.463% * 0.9396% (0.11 1.0 1.00 1.93 4.49) = 0.403% kept QG2 THR 14 - QG LYS+ 92 11.66 +/- 3.56 6.988% * 0.0190% (0.21 1.0 1.00 0.02 0.02) = 0.006% T HG3 LYS+ 20 - QG LYS+ 92 18.21 +/- 4.90 0.175% * 0.4606% (0.51 1.0 10.00 0.02 0.02) = 0.004% QG2 THR 11 - QG LYS+ 92 12.03 +/- 3.02 0.675% * 0.0446% (0.49 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 11 - HG2 LYS+ 20 8.84 +/- 1.31 0.562% * 0.0317% (0.35 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 2 - QG LYS+ 21 7.57 +/- 0.83 0.766% * 0.0171% (0.19 1.0 1.00 0.02 0.02) = 0.001% HG3 ARG+ 78 - QG LYS+ 21 11.73 +/- 2.82 0.969% * 0.0118% (0.13 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 14 - HG2 LYS+ 20 9.11 +/- 1.76 0.713% * 0.0135% (0.15 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 11 - QG LYS+ 21 12.90 +/- 1.32 0.153% * 0.0368% (0.41 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 78 - HG2 LYS+ 20 9.78 +/- 1.90 0.537% * 0.0101% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 32 - QG LYS+ 21 13.73 +/- 2.14 0.175% * 0.0306% (0.34 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 32 - HG2 LYS+ 20 12.74 +/- 2.06 0.182% * 0.0263% (0.29 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - QG LYS+ 21 9.86 +/- 1.40 0.366% * 0.0113% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 68 - QG LYS+ 21 9.80 +/- 0.91 0.343% * 0.0118% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 20 - QG LYS+ 92 18.13 +/- 4.42 0.142% * 0.0280% (0.31 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - QG LYS+ 92 13.30 +/- 2.61 0.197% * 0.0137% (0.15 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 2 - QG LYS+ 99 23.17 +/- 7.80 0.454% * 0.0058% (0.06 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 20 - QG LYS+ 99 21.68 +/- 7.25 0.189% * 0.0128% (0.14 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 14 - QG LYS+ 21 13.06 +/- 1.50 0.153% * 0.0157% (0.17 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 2 - HG2 LYS+ 20 13.18 +/- 1.37 0.140% * 0.0147% (0.16 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 32 - QG LYS+ 92 20.49 +/- 4.46 0.054% * 0.0370% (0.41 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 68 - HG2 LYS+ 20 12.19 +/- 1.62 0.186% * 0.0101% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 20 - QG LYS+ 99 21.57 +/- 7.27 0.242% * 0.0078% (0.09 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 11 - QG LYS+ 99 16.66 +/- 4.64 0.123% * 0.0124% (0.14 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 78 - QG LYS+ 92 17.52 +/- 3.88 0.101% * 0.0142% (0.16 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 78 - QG LYS+ 99 21.01 +/- 6.55 0.187% * 0.0040% (0.04 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 32 - QG LYS+ 99 21.71 +/- 6.75 0.064% * 0.0103% (0.11 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 2 - QG LYS+ 92 22.92 +/- 3.43 0.031% * 0.0207% (0.23 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - QG LYS+ 99 16.34 +/- 4.71 0.141% * 0.0038% (0.04 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 14 - QG LYS+ 99 16.94 +/- 4.11 0.096% * 0.0053% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 68 - QG LYS+ 92 23.10 +/- 3.62 0.030% * 0.0142% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 68 - QG LYS+ 99 24.14 +/- 6.60 0.062% * 0.0040% (0.04 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.63 A violated in 0 structures by 0.00 A, kept. Peak 1410 (1.12, 1.35, 38.31 ppm): 9 chemical-shift based assignments, quality = 0.803, support = 7.65, residual support = 198.9: O T HB3 LYS+ 20 - HB2 LYS+ 20 1.75 +/- 0.00 69.745% * 56.6570% (0.85 10.0 10.00 7.60 199.50) = 81.813% kept O T HG3 LYS+ 20 - HB2 LYS+ 20 2.66 +/- 0.28 21.755% * 39.7043% (0.60 10.0 10.00 7.93 199.50) = 17.883% kept QG2 THR 10 - HB2 LYS+ 20 5.86 +/- 1.65 4.264% * 3.3959% (0.28 1.0 1.00 3.64 4.49) = 0.300% kept HG3 ARG+ 78 - HB2 LYS+ 20 8.90 +/- 2.17 2.193% * 0.0442% (0.66 1.0 1.00 0.02 0.02) = 0.002% QG2 THR 14 - HB2 LYS+ 20 9.57 +/- 1.63 0.582% * 0.0501% (0.75 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 11 - HB2 LYS+ 20 9.32 +/- 1.36 0.606% * 0.0327% (0.49 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 68 - HB2 LYS+ 20 11.11 +/- 1.67 0.362% * 0.0442% (0.66 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 2 - HB2 LYS+ 20 12.10 +/- 1.43 0.251% * 0.0518% (0.78 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 32 - HB2 LYS+ 20 13.04 +/- 2.28 0.243% * 0.0197% (0.30 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 1411 (4.51, 1.35, 38.31 ppm): 12 chemical-shift based assignments, quality = 0.356, support = 7.4, residual support = 199.4: O T HA LYS+ 20 - HB2 LYS+ 20 2.88 +/- 0.25 88.620% * 96.5810% (0.36 10.0 10.00 7.40 199.50) = 99.951% kept T HA ASP- 93 - HB2 LYS+ 20 19.82 +/- 5.94 1.276% * 2.2223% (0.82 1.0 10.00 0.02 0.02) = 0.033% HB THR 11 - HB2 LYS+ 20 11.51 +/- 1.01 1.621% * 0.2344% (0.87 1.0 1.00 0.02 0.02) = 0.004% HA PRO 23 - HB2 LYS+ 20 10.59 +/- 0.79 2.026% * 0.1614% (0.60 1.0 1.00 0.02 0.10) = 0.004% HA THR 14 - HB2 LYS+ 20 13.78 +/- 1.39 0.999% * 0.1614% (0.60 1.0 1.00 0.02 0.02) = 0.002% HA MET 96 - HB2 LYS+ 20 23.68 +/- 6.79 0.666% * 0.2038% (0.75 1.0 1.00 0.02 0.02) = 0.002% HA ASP- 90 - HB2 LYS+ 20 16.86 +/- 3.79 0.900% * 0.1144% (0.42 1.0 1.00 0.02 0.02) = 0.001% HA PHE 91 - HB2 LYS+ 20 18.29 +/- 4.58 1.108% * 0.0801% (0.30 1.0 1.00 0.02 0.02) = 0.001% HA SER 45 - HB2 LYS+ 20 16.50 +/- 2.02 0.634% * 0.0882% (0.33 1.0 1.00 0.02 0.02) = 0.001% HA THR 62 - HB2 LYS+ 20 16.64 +/- 2.18 0.566% * 0.0801% (0.30 1.0 1.00 0.02 0.02) = 0.001% HA THR 41 - HB2 LYS+ 20 15.07 +/- 1.90 0.707% * 0.0411% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA ALA 13 - HB2 LYS+ 20 14.81 +/- 1.70 0.877% * 0.0318% (0.12 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 1412 (4.51, 1.12, 38.31 ppm): 12 chemical-shift based assignments, quality = 0.357, support = 7.41, residual support = 199.0: O T HA LYS+ 20 - HB3 LYS+ 20 2.65 +/- 0.18 90.617% * 86.2263% (0.36 10.0 10.00 7.42 199.50) = 99.765% kept HA PRO 23 - HB3 LYS+ 20 10.89 +/- 0.82 1.434% * 9.5687% (0.60 1.0 1.00 1.33 0.10) = 0.175% kept T HA ASP- 93 - HB3 LYS+ 20 19.44 +/- 6.04 1.491% * 1.9840% (0.82 1.0 10.00 0.02 0.02) = 0.038% T HA THR 14 - HB3 LYS+ 20 13.48 +/- 1.29 0.764% * 1.4407% (0.60 1.0 10.00 0.02 0.02) = 0.014% HB THR 11 - HB3 LYS+ 20 11.30 +/- 1.50 1.419% * 0.2093% (0.87 1.0 1.00 0.02 0.02) = 0.004% HA MET 96 - HB3 LYS+ 20 23.41 +/- 6.88 0.680% * 0.1819% (0.75 1.0 1.00 0.02 0.02) = 0.002% HA ASP- 90 - HB3 LYS+ 20 16.45 +/- 3.54 0.623% * 0.1021% (0.42 1.0 1.00 0.02 0.02) = 0.001% HA PHE 91 - HB3 LYS+ 20 17.92 +/- 4.43 0.757% * 0.0715% (0.30 1.0 1.00 0.02 0.02) = 0.001% HA THR 62 - HB3 LYS+ 20 16.79 +/- 2.48 0.504% * 0.0715% (0.30 1.0 1.00 0.02 0.02) = 0.000% HA SER 45 - HB3 LYS+ 20 16.32 +/- 2.11 0.448% * 0.0787% (0.33 1.0 1.00 0.02 0.02) = 0.000% HA THR 41 - HB3 LYS+ 20 14.98 +/- 2.09 0.618% * 0.0367% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA ALA 13 - HB3 LYS+ 20 14.59 +/- 1.69 0.646% * 0.0284% (0.12 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 1413 (4.52, 1.30, 25.04 ppm): 48 chemical-shift based assignments, quality = 0.253, support = 5.91, residual support = 163.4: O T HA LYS+ 20 - HG2 LYS+ 20 3.59 +/- 0.27 19.498% * 55.4397% (0.24 10.0 10.00 6.66 199.50) = 72.978% kept HA LYS+ 20 - QG LYS+ 21 4.92 +/- 0.78 10.465% * 18.4878% (0.27 1.0 1.00 5.75 131.77) = 13.062% kept HA ASP- 93 - QG LYS+ 92 4.71 +/- 0.66 10.063% * 9.5192% (0.39 1.0 1.00 2.07 4.47) = 6.467% kept HA PHE 91 - QG LYS+ 92 4.86 +/- 0.68 9.570% * 8.3012% (0.29 1.0 1.00 2.44 4.70) = 5.363% kept HA PRO 23 - QG LYS+ 21 6.80 +/- 0.73 3.439% * 4.9687% (0.38 1.0 1.00 1.11 0.02) = 1.154% kept HA TYR 100 - QG LYS+ 99 4.04 +/- 0.36 14.370% * 0.8781% (0.03 1.0 1.00 2.65 6.76) = 0.852% kept T HA ASP- 93 - HG2 LYS+ 20 18.97 +/- 5.76 0.614% * 0.6549% (0.28 1.0 10.00 0.02 0.02) = 0.027% HA THR 14 - QG LYS+ 92 13.48 +/- 4.06 6.586% * 0.0540% (0.23 1.0 1.00 0.02 0.02) = 0.024% HA MET 96 - QG LYS+ 92 8.58 +/- 1.99 2.871% * 0.0779% (0.33 1.0 1.00 0.02 0.02) = 0.015% HA ASP- 90 - QG LYS+ 92 7.02 +/- 1.00 3.383% * 0.0335% (0.14 1.0 1.00 0.02 0.02) = 0.008% HA THR 41 - QG LYS+ 92 17.90 +/- 5.88 1.937% * 0.0411% (0.17 1.0 1.00 0.02 0.02) = 0.005% HB THR 11 - HG2 LYS+ 20 10.80 +/- 1.28 0.915% * 0.0769% (0.33 1.0 1.00 0.02 0.02) = 0.005% HB THR 11 - QG LYS+ 92 14.13 +/- 3.10 0.514% * 0.1079% (0.46 1.0 1.00 0.02 0.02) = 0.004% HA PRO 23 - HG2 LYS+ 20 11.38 +/- 0.94 0.649% * 0.0769% (0.33 1.0 1.00 0.02 0.10) = 0.003% HA MET 96 - QG LYS+ 99 9.37 +/- 1.88 2.128% * 0.0217% (0.09 1.0 1.00 0.02 0.02) = 0.003% HA PHE 91 - HG2 LYS+ 20 17.21 +/- 4.65 0.859% * 0.0485% (0.21 1.0 1.00 0.02 0.02) = 0.003% HA LYS+ 20 - QG LYS+ 92 19.33 +/- 5.20 0.472% * 0.0779% (0.33 1.0 1.00 0.02 0.02) = 0.002% HA SER 45 - QG LYS+ 92 15.24 +/- 2.95 0.466% * 0.0730% (0.31 1.0 1.00 0.02 0.02) = 0.002% HA LYS+ 20 - QG LYS+ 99 22.57 +/- 8.09 1.348% * 0.0217% (0.09 1.0 1.00 0.02 0.02) = 0.002% HA ASP- 93 - QG LYS+ 21 22.19 +/- 6.01 0.305% * 0.0760% (0.32 1.0 1.00 0.02 0.02) = 0.002% HB THR 11 - QG LYS+ 21 15.91 +/- 1.11 0.228% * 0.0892% (0.38 1.0 1.00 0.02 0.02) = 0.001% HA SER 45 - QG LYS+ 99 18.68 +/- 7.06 0.997% * 0.0203% (0.09 1.0 1.00 0.02 0.02) = 0.001% HA ASP- 93 - QG LYS+ 99 12.82 +/- 2.71 0.764% * 0.0256% (0.11 1.0 1.00 0.02 0.02) = 0.001% HA THR 14 - HG2 LYS+ 20 13.21 +/- 1.72 0.496% * 0.0384% (0.16 1.0 1.00 0.02 0.02) = 0.001% HA SER 45 - HG2 LYS+ 20 15.08 +/- 2.14 0.316% * 0.0520% (0.22 1.0 1.00 0.02 0.02) = 0.001% HA ASP- 90 - HG2 LYS+ 20 15.70 +/- 4.12 0.655% * 0.0238% (0.10 1.0 1.00 0.02 0.02) = 0.001% HA MET 96 - QG LYS+ 21 25.25 +/- 7.14 0.231% * 0.0643% (0.27 1.0 1.00 0.02 0.02) = 0.001% HA MET 96 - HG2 LYS+ 20 22.88 +/- 6.59 0.261% * 0.0554% (0.24 1.0 1.00 0.02 0.02) = 0.001% HA THR 41 - HG2 LYS+ 20 13.56 +/- 2.03 0.458% * 0.0292% (0.12 1.0 1.00 0.02 0.02) = 0.001% HA PHE 91 - QG LYS+ 21 21.24 +/- 4.27 0.189% * 0.0563% (0.24 1.0 1.00 0.02 0.02) = 0.001% HA TYR 100 - QG LYS+ 92 15.04 +/- 3.34 0.425% * 0.0238% (0.10 1.0 1.00 0.02 0.02) = 0.001% HA PHE 91 - QG LYS+ 99 15.64 +/- 2.94 0.482% * 0.0190% (0.08 1.0 1.00 0.02 0.02) = 0.001% HA PRO 23 - QG LYS+ 92 24.68 +/- 3.75 0.084% * 0.1079% (0.46 1.0 1.00 0.02 0.02) = 0.001% HA PRO 23 - QG LYS+ 99 25.43 +/- 8.26 0.293% * 0.0300% (0.13 1.0 1.00 0.02 0.02) = 0.001% HA SER 45 - QG LYS+ 21 19.82 +/- 2.09 0.124% * 0.0603% (0.26 1.0 1.00 0.02 0.02) = 0.001% HA THR 14 - QG LYS+ 21 17.74 +/- 1.30 0.167% * 0.0446% (0.19 1.0 1.00 0.02 0.02) = 0.001% HB THR 11 - QG LYS+ 99 19.58 +/- 5.48 0.237% * 0.0300% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA THR 41 - QG LYS+ 99 21.66 +/- 7.55 0.552% * 0.0114% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA THR 62 - QG LYS+ 92 20.08 +/- 5.49 0.287% * 0.0211% (0.09 1.0 1.00 0.02 0.02) = 0.000% HA THR 41 - QG LYS+ 21 17.36 +/- 1.86 0.178% * 0.0339% (0.14 1.0 1.00 0.02 0.02) = 0.000% HA TYR 100 - QG LYS+ 21 25.30 +/- 8.26 0.301% * 0.0197% (0.08 1.0 1.00 0.02 0.02) = 0.000% HA TYR 100 - HG2 LYS+ 20 23.71 +/- 6.79 0.267% * 0.0170% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 90 - QG LYS+ 21 20.17 +/- 3.50 0.163% * 0.0277% (0.12 1.0 1.00 0.02 0.02) = 0.000% HA THR 62 - HG2 LYS+ 20 16.14 +/- 2.34 0.270% * 0.0150% (0.06 1.0 1.00 0.02 0.02) = 0.000% HA THR 62 - QG LYS+ 21 17.85 +/- 1.90 0.171% * 0.0174% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA THR 14 - QG LYS+ 99 20.32 +/- 4.93 0.195% * 0.0150% (0.06 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 90 - QG LYS+ 99 16.88 +/- 3.56 0.301% * 0.0093% (0.04 1.0 1.00 0.02 0.02) = 0.000% HA THR 62 - QG LYS+ 99 20.85 +/- 7.07 0.456% * 0.0059% (0.02 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 1414 (2.85, 1.30, 25.04 ppm): 8 chemical-shift based assignments, quality = 0.0228, support = 1.44, residual support = 6.7: HB3 TYR 100 - QG LYS+ 99 3.11 +/- 0.34 88.205% * 62.4647% (0.02 1.45 6.76) = 99.123% kept HB2 ASP- 83 - QG LYS+ 92 13.97 +/- 2.01 1.188% * 10.5399% (0.27 0.02 0.02) = 0.225% kept HB2 ASP- 83 - HG2 LYS+ 20 14.48 +/- 2.37 1.210% * 7.5054% (0.19 0.02 0.02) = 0.163% kept HB3 TYR 100 - QG LYS+ 21 25.20 +/- 8.77 3.185% * 2.5547% (0.07 0.02 0.02) = 0.146% kept HB3 TYR 100 - HG2 LYS+ 20 23.61 +/- 7.37 2.831% * 2.2011% (0.06 0.02 0.02) = 0.112% kept HB2 ASP- 83 - QG LYS+ 99 19.09 +/- 5.91 1.598% * 2.9318% (0.07 0.02 0.02) = 0.084% HB3 TYR 100 - QG LYS+ 92 15.50 +/- 3.15 1.325% * 3.0910% (0.08 0.02 0.02) = 0.074% HB2 ASP- 83 - QG LYS+ 21 19.55 +/- 2.51 0.459% * 8.7112% (0.22 0.02 0.02) = 0.072% Distance limit 3.42 A violated in 0 structures by 0.01 A, kept. Peak 1415 (1.51, 1.35, 38.31 ppm): 8 chemical-shift based assignments, quality = 0.757, support = 3.97, residual support = 55.6: QD LYS+ 21 - HB2 LYS+ 20 5.87 +/- 0.99 24.362% * 43.7326% (0.75 5.07 131.77) = 38.997% kept QG2 THR 10 - HB2 LYS+ 20 5.86 +/- 1.65 29.019% * 33.7387% (0.81 3.64 4.49) = 35.836% kept HG12 ILE 9 - HB2 LYS+ 20 6.21 +/- 2.67 31.277% * 21.9237% (0.69 2.76 10.21) = 25.098% kept HB3 ARG+ 47 - HB2 LYS+ 20 11.79 +/- 2.85 6.044% * 0.1205% (0.53 0.02 0.02) = 0.027% QD LYS+ 32 - HB2 LYS+ 20 11.58 +/- 1.94 2.704% * 0.1970% (0.86 0.02 0.02) = 0.019% QG LYS+ 33 - HB2 LYS+ 20 10.78 +/- 1.55 4.598% * 0.0967% (0.42 0.02 0.02) = 0.016% HB3 LYS+ 58 - HB2 LYS+ 20 13.82 +/- 1.86 1.377% * 0.0782% (0.34 0.02 0.02) = 0.004% QD LYS+ 118 - HB2 LYS+ 20 55.86 +/-16.91 0.618% * 0.1125% (0.49 0.02 0.02) = 0.003% Distance limit 4.01 A violated in 0 structures by 0.15 A, kept. Peak 1416 (1.52, 1.12, 38.31 ppm): 10 chemical-shift based assignments, quality = 0.488, support = 6.25, residual support = 165.2: O T HD3 LYS+ 20 - HB3 LYS+ 20 3.45 +/- 0.61 38.344% * 48.5542% (0.36 10.0 10.00 6.83 199.50) = 69.522% kept QD LYS+ 21 - HB3 LYS+ 20 5.90 +/- 1.28 13.909% * 37.7843% (0.84 1.0 1.00 6.63 131.77) = 19.625% kept QG2 THR 10 - HB3 LYS+ 20 6.03 +/- 2.22 23.087% * 10.1267% (0.79 1.0 1.00 1.88 4.49) = 8.731% kept HG12 ILE 9 - HB3 LYS+ 20 6.06 +/- 2.35 17.838% * 3.1638% (0.30 1.0 1.00 1.57 10.21) = 2.107% kept QD LYS+ 32 - HB3 LYS+ 20 11.65 +/- 1.99 1.411% * 0.0946% (0.70 1.0 1.00 0.02 0.02) = 0.005% QD LYS+ 118 - HB3 LYS+ 20 55.56 +/-17.20 0.650% * 0.1140% (0.84 1.0 1.00 0.02 0.02) = 0.003% HG LEU 61 - HB3 LYS+ 20 15.04 +/- 3.40 1.219% * 0.0486% (0.36 1.0 1.00 0.02 0.02) = 0.002% HB3 ARG+ 47 - HB3 LYS+ 20 11.71 +/- 3.04 2.380% * 0.0234% (0.17 1.0 1.00 0.02 0.02) = 0.002% HB3 LYS+ 58 - HB3 LYS+ 20 14.19 +/- 1.50 0.716% * 0.0541% (0.40 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 69 - HB3 LYS+ 20 16.35 +/- 1.29 0.446% * 0.0365% (0.27 1.0 1.00 0.02 0.02) = 0.001% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 1417 (0.86, 1.35, 38.31 ppm): 12 chemical-shift based assignments, quality = 0.652, support = 1.44, residual support = 9.13: QD1 ILE 9 - HB2 LYS+ 20 5.07 +/- 2.07 23.143% * 19.4369% (0.60 1.00 1.95 10.21) = 36.271% kept T QD1 LEU 50 - HB2 LYS+ 20 6.73 +/- 1.93 7.003% * 45.9680% (0.84 10.00 0.33 0.02) = 25.958% kept QG2 ILE 9 - HB2 LYS+ 20 5.66 +/- 1.41 15.623% * 16.5344% (0.49 1.00 2.01 10.21) = 20.830% kept QD1 LEU 7 - HB2 LYS+ 20 5.04 +/- 1.02 12.420% * 16.4052% (0.69 1.00 1.41 20.05) = 16.429% kept QD2 LEU 37 - HB2 LYS+ 20 9.52 +/- 2.55 9.592% * 0.2803% (0.84 1.00 0.02 0.02) = 0.217% kept QG2 ILE 79 - HB2 LYS+ 20 4.51 +/- 1.74 24.521% * 0.0807% (0.24 1.00 0.02 0.02) = 0.160% kept QD1 LEU 68 - HB2 LYS+ 20 9.02 +/- 1.63 3.104% * 0.2681% (0.80 1.00 0.02 0.02) = 0.067% QG2 VAL 39 - HB2 LYS+ 20 10.40 +/- 3.11 2.713% * 0.1528% (0.46 1.00 0.02 0.02) = 0.033% T HG LEU 71 - HB2 LYS+ 20 14.48 +/- 1.75 0.499% * 0.5086% (0.15 10.00 0.02 0.02) = 0.020% QG1 VAL 84 - HB2 LYS+ 20 13.76 +/- 2.38 0.509% * 0.1762% (0.53 1.00 0.02 0.02) = 0.007% QG2 VAL 84 - HB2 LYS+ 20 12.30 +/- 2.26 0.667% * 0.0896% (0.27 1.00 0.02 0.02) = 0.005% QG1 VAL 114 - HB2 LYS+ 20 42.57 +/-14.21 0.206% * 0.0991% (0.30 1.00 0.02 0.02) = 0.002% Distance limit 4.17 A violated in 0 structures by 0.02 A, kept. Peak 1418 (1.33, 4.51, 54.16 ppm): 20 chemical-shift based assignments, quality = 0.277, support = 6.96, residual support = 195.0: O HB2 LYS+ 20 - HA LYS+ 20 2.88 +/- 0.25 44.428% * 34.7123% (0.23 10.0 7.40 199.50) = 51.581% kept O HG2 LYS+ 20 - HA LYS+ 20 3.59 +/- 0.27 25.074% * 52.8308% (0.34 10.0 6.66 199.50) = 44.305% kept HB3 LYS+ 21 - HA LYS+ 20 4.47 +/- 0.45 12.999% * 6.3378% (0.14 1.0 5.90 131.77) = 2.755% kept QG2 THR 10 - HA LYS+ 20 7.58 +/- 2.09 7.823% * 5.1196% (0.33 1.0 2.02 4.49) = 1.340% kept HB3 LEU 35 - HA LYS+ 20 10.75 +/- 3.46 3.394% * 0.0541% (0.35 1.0 0.02 0.02) = 0.006% QG2 THR 10 - HA ASP- 93 14.07 +/- 3.71 0.874% * 0.0999% (0.65 1.0 0.02 0.02) = 0.003% HG2 LYS+ 20 - HA ASP- 93 18.97 +/- 5.76 0.628% * 0.1043% (0.68 1.0 0.02 0.02) = 0.002% HB2 LYS+ 20 - HA ASP- 93 19.82 +/- 5.94 0.578% * 0.0685% (0.45 1.0 0.02 0.02) = 0.001% HB3 LEU 35 - HA ASP- 93 19.12 +/- 5.95 0.341% * 0.1069% (0.70 1.0 0.02 0.02) = 0.001% HG3 ARG+ 47 - HA ASP- 93 14.86 +/- 4.67 0.958% * 0.0314% (0.20 1.0 0.02 0.02) = 0.001% HG3 LYS+ 58 - HA ASP- 93 22.05 +/- 5.63 0.240% * 0.1091% (0.71 1.0 0.02 0.02) = 0.001% HG3 LYS+ 58 - HA LYS+ 20 14.81 +/- 1.36 0.371% * 0.0552% (0.36 1.0 0.02 0.02) = 0.001% QG LYS+ 120 - HA LYS+ 20 61.20 +/-18.55 0.353% * 0.0541% (0.35 1.0 0.02 0.02) = 0.001% HG3 ARG+ 47 - HA LYS+ 20 15.78 +/- 3.42 0.966% * 0.0159% (0.10 1.0 0.02 0.02) = 0.001% HB3 LYS+ 21 - HA ASP- 93 23.94 +/- 6.83 0.292% * 0.0424% (0.28 1.0 0.02 0.02) = 0.000% HB3 LEU 28 - HA LYS+ 20 16.34 +/- 2.15 0.351% * 0.0347% (0.23 1.0 0.02 0.02) = 0.000% HB3 LEU 28 - HA ASP- 93 24.09 +/- 6.14 0.141% * 0.0685% (0.45 1.0 0.02 0.02) = 0.000% QG LYS+ 109 - HA LYS+ 20 34.65 +/-12.75 0.122% * 0.0159% (0.10 1.0 0.02 0.02) = 0.000% QG LYS+ 109 - HA ASP- 93 31.54 +/- 6.88 0.056% * 0.0314% (0.20 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HA ASP- 93 57.99 +/-11.51 0.012% * 0.1069% (0.70 1.0 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 1419 (1.12, 4.51, 54.16 ppm): 18 chemical-shift based assignments, quality = 0.325, support = 7.48, residual support = 198.9: O T HB3 LYS+ 20 - HA LYS+ 20 2.65 +/- 0.18 45.529% * 56.1450% (0.36 10.0 10.00 7.42 199.50) = 63.557% kept O T HG3 LYS+ 20 - HA LYS+ 20 2.91 +/- 0.43 36.933% * 39.3455% (0.26 10.0 10.00 7.64 199.50) = 36.131% kept QG2 THR 10 - HA LYS+ 20 7.58 +/- 2.09 5.443% * 1.8715% (0.12 1.0 1.00 2.02 4.49) = 0.253% kept T HG3 LYS+ 20 - HA ASP- 93 19.59 +/- 6.54 1.215% * 0.7770% (0.50 1.0 10.00 0.02 0.02) = 0.023% T HB3 LYS+ 20 - HA ASP- 93 19.44 +/- 6.04 0.772% * 1.1087% (0.72 1.0 10.00 0.02 0.02) = 0.021% HG3 ARG+ 78 - HA LYS+ 20 10.51 +/- 2.30 2.907% * 0.0438% (0.28 1.0 1.00 0.02 0.02) = 0.003% QG2 THR 14 - HA ASP- 93 12.82 +/- 3.95 1.244% * 0.0981% (0.64 1.0 1.00 0.02 0.02) = 0.003% QG2 THR 11 - HA ASP- 93 13.19 +/- 3.64 1.091% * 0.0640% (0.42 1.0 1.00 0.02 0.02) = 0.002% QG2 THR 14 - HA LYS+ 20 10.37 +/- 1.48 0.884% * 0.0497% (0.32 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 11 - HA LYS+ 20 10.44 +/- 1.72 0.976% * 0.0324% (0.21 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 68 - HA LYS+ 20 12.17 +/- 1.85 0.655% * 0.0438% (0.28 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 2 - HA LYS+ 20 11.79 +/- 1.08 0.553% * 0.0514% (0.33 1.0 1.00 0.02 0.02) = 0.001% HG3 ARG+ 78 - HA ASP- 93 18.53 +/- 4.68 0.322% * 0.0864% (0.56 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 10 - HA ASP- 93 14.07 +/- 3.71 0.759% * 0.0365% (0.24 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 2 - HA ASP- 93 24.58 +/- 4.87 0.101% * 0.1014% (0.66 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 68 - HA ASP- 93 24.58 +/- 4.72 0.092% * 0.0864% (0.56 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 32 - HA LYS+ 20 14.62 +/- 2.41 0.371% * 0.0195% (0.13 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 32 - HA ASP- 93 21.97 +/- 6.01 0.152% * 0.0386% (0.25 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 1420 (1.76, 4.51, 54.16 ppm): 24 chemical-shift based assignments, quality = 0.139, support = 6.82, residual support = 195.4: T HD2 LYS+ 20 - HA LYS+ 20 2.63 +/- 0.75 63.019% * 86.6297% (0.14 10.00 6.92 199.50) = 97.907% kept QG2 THR 10 - HA LYS+ 20 7.58 +/- 2.09 15.930% * 7.0115% (0.11 1.00 2.02 4.49) = 2.003% kept HD2 LYS+ 34 - HA LYS+ 20 8.12 +/- 2.59 6.944% * 0.1676% (0.27 1.00 0.02 0.02) = 0.021% T HD2 LYS+ 20 - HA ASP- 93 20.30 +/- 6.76 0.594% * 1.7108% (0.28 10.00 0.02 0.02) = 0.018% QB ARG+ 78 - HA LYS+ 20 10.11 +/- 1.96 3.120% * 0.2183% (0.35 1.00 0.02 0.02) = 0.012% QD1 LEU 71 - HA LYS+ 20 13.90 +/- 1.97 1.130% * 0.2263% (0.36 1.00 0.02 0.02) = 0.005% QB ARG+ 78 - HA ASP- 93 16.97 +/- 4.57 0.507% * 0.4312% (0.70 1.00 0.02 0.02) = 0.004% HB2 LEU 61 - HA ASP- 93 20.41 +/- 6.45 0.842% * 0.2581% (0.42 1.00 0.02 0.02) = 0.004% QD1 LEU 71 - HA ASP- 93 20.24 +/- 4.77 0.451% * 0.4468% (0.72 1.00 0.02 0.02) = 0.004% HB3 LEU 71 - HA LYS+ 20 15.65 +/- 2.08 0.983% * 0.1764% (0.28 1.00 0.02 0.02) = 0.003% QB LYS+ 109 - HA LYS+ 20 34.46 +/-12.79 0.677% * 0.2228% (0.36 1.00 0.02 0.02) = 0.003% HB2 LEU 37 - HA LYS+ 20 12.03 +/- 2.36 1.096% * 0.1214% (0.20 1.00 0.02 0.02) = 0.002% HB3 LYS+ 58 - HA ASP- 93 22.07 +/- 5.88 0.441% * 0.2738% (0.44 1.00 0.02 0.02) = 0.002% HB3 LEU 71 - HA ASP- 93 23.67 +/- 5.74 0.298% * 0.3484% (0.56 1.00 0.02 0.02) = 0.002% QG2 THR 10 - HA ASP- 93 14.07 +/- 3.71 0.753% * 0.1368% (0.22 1.00 0.02 0.02) = 0.002% HD2 LYS+ 34 - HA ASP- 93 21.57 +/- 6.12 0.293% * 0.3310% (0.53 1.00 0.02 0.02) = 0.002% HB2 LEU 37 - HA ASP- 93 20.22 +/- 5.32 0.393% * 0.2398% (0.39 1.00 0.02 0.02) = 0.002% HB3 LYS+ 58 - HA LYS+ 20 15.60 +/- 1.55 0.603% * 0.1387% (0.22 1.00 0.02 0.02) = 0.001% HB2 LEU 61 - HA LYS+ 20 16.56 +/- 2.62 0.519% * 0.1307% (0.21 1.00 0.02 0.02) = 0.001% HB3 LYS+ 66 - HA ASP- 93 27.70 +/- 6.55 0.226% * 0.1555% (0.25 1.00 0.02 0.02) = 0.001% QB LYS+ 109 - HA ASP- 93 31.36 +/- 5.88 0.065% * 0.4399% (0.71 1.00 0.02 0.02) = 0.001% QB GLU- 3 - HA LYS+ 20 13.58 +/- 0.77 0.737% * 0.0356% (0.06 1.00 0.02 0.02) = 0.000% HB3 LYS+ 66 - HA LYS+ 20 20.07 +/- 1.60 0.296% * 0.0787% (0.13 1.00 0.02 0.02) = 0.000% QB GLU- 3 - HA ASP- 93 27.82 +/- 4.78 0.083% * 0.0703% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.03 A, kept. Peak 1421 (6.49, 1.35, 38.31 ppm): 1 chemical-shift based assignment, quality = 0.724, support = 5.94, residual support = 47.8: T QE TYR 22 - HB2 LYS+ 20 2.69 +/- 0.90 100.000% *100.0000% (0.72 10.00 5.94 47.76) = 100.000% kept Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 1422 (7.55, 1.35, 38.31 ppm): 1 chemical-shift based assignment, quality = 0.837, support = 11.1, residual support = 131.8: HN LYS+ 21 - HB2 LYS+ 20 3.86 +/- 0.58 100.000% *100.0000% (0.84 11.14 131.77) = 100.000% kept Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 1423 (8.73, 1.35, 38.31 ppm): 2 chemical-shift based assignments, quality = 0.837, support = 9.58, residual support = 199.5: O HN LYS+ 20 - HB2 LYS+ 20 2.92 +/- 0.39 96.747% * 99.9135% (0.84 10.0 9.58 199.50) = 99.997% kept HN LYS+ 32 - HB2 LYS+ 20 10.79 +/- 1.92 3.253% * 0.0865% (0.72 1.0 0.02 0.02) = 0.003% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 1424 (6.49, 1.12, 38.31 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 6.88, residual support = 47.8: T QE TYR 22 - HB3 LYS+ 20 3.05 +/- 0.64 100.000% *100.0000% (0.73 10.00 6.88 47.76) = 100.000% kept Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 1425 (7.56, 1.12, 38.31 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 12.1, residual support = 131.8: HN LYS+ 21 - HB3 LYS+ 20 3.83 +/- 0.64 100.000% *100.0000% (0.87 12.13 131.77) = 100.000% kept Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 1426 (8.73, 1.12, 38.31 ppm): 2 chemical-shift based assignments, quality = 0.839, support = 9.55, residual support = 199.5: O HN LYS+ 20 - HB3 LYS+ 20 3.13 +/- 0.45 96.630% * 99.9135% (0.84 10.0 9.55 199.50) = 99.997% kept HN LYS+ 32 - HB3 LYS+ 20 10.97 +/- 2.22 3.370% * 0.0865% (0.73 1.0 0.02 0.02) = 0.003% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 1427 (8.73, 1.30, 25.04 ppm): 8 chemical-shift based assignments, quality = 0.367, support = 8.31, residual support = 180.0: HN LYS+ 20 - HG2 LYS+ 20 4.61 +/- 0.35 53.733% * 57.8148% (0.35 9.33 199.50) = 71.349% kept HN LYS+ 20 - QG LYS+ 21 5.79 +/- 0.69 29.990% * 41.5382% (0.41 5.77 131.77) = 28.611% kept HN LYS+ 32 - HG2 LYS+ 20 10.60 +/- 1.77 5.599% * 0.1073% (0.30 0.02 0.02) = 0.014% HN LYS+ 32 - QG LYS+ 21 11.71 +/- 1.40 3.795% * 0.1245% (0.35 0.02 0.02) = 0.011% HN LYS+ 20 - QG LYS+ 92 19.03 +/- 4.72 1.855% * 0.1741% (0.49 0.02 0.02) = 0.007% HN LYS+ 20 - QG LYS+ 99 22.16 +/- 7.70 3.173% * 0.0484% (0.14 0.02 0.02) = 0.004% HN LYS+ 32 - QG LYS+ 92 20.25 +/- 3.91 0.817% * 0.1507% (0.43 0.02 0.02) = 0.003% HN LYS+ 32 - QG LYS+ 99 21.71 +/- 6.52 1.038% * 0.0419% (0.12 0.02 0.02) = 0.001% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 1428 (7.56, 1.30, 25.04 ppm): 4 chemical-shift based assignments, quality = 0.4, support = 8.86, residual support = 123.4: HN LYS+ 21 - QG LYS+ 21 3.46 +/- 0.78 58.155% * 51.8584% (0.42 8.63 118.57) = 63.659% kept HN LYS+ 21 - HG2 LYS+ 20 4.50 +/- 0.67 35.894% * 47.9557% (0.36 9.26 131.77) = 36.334% kept HN LYS+ 21 - QG LYS+ 99 23.20 +/- 8.44 5.163% * 0.0404% (0.14 0.02 0.02) = 0.004% HN LYS+ 21 - QG LYS+ 92 20.53 +/- 4.93 0.788% * 0.1454% (0.51 0.02 0.02) = 0.002% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 1429 (7.55, 1.11, 25.04 ppm): 1 chemical-shift based assignment, quality = 0.784, support = 11.1, residual support = 131.8: HN LYS+ 21 - HG3 LYS+ 20 3.84 +/- 1.12 100.000% *100.0000% (0.78 11.09 131.77) = 100.000% kept Distance limit 4.72 A violated in 0 structures by 0.12 A, kept. Peak 1430 (8.73, 1.11, 25.04 ppm): 2 chemical-shift based assignments, quality = 0.81, support = 10.0, residual support = 199.5: HN LYS+ 20 - HG3 LYS+ 20 3.94 +/- 0.74 93.053% * 99.8070% (0.81 10.00 199.50) = 99.986% kept HN LYS+ 32 - HG3 LYS+ 20 11.29 +/- 1.92 6.947% * 0.1930% (0.78 0.02 0.02) = 0.014% Distance limit 4.58 A violated in 0 structures by 0.04 A, kept. Peak 1431 (4.50, 1.78, 28.93 ppm): 9 chemical-shift based assignments, quality = 0.154, support = 6.91, residual support = 199.2: T HA LYS+ 20 - HD2 LYS+ 20 2.63 +/- 0.75 90.690% * 90.1289% (0.15 10.00 6.92 199.50) = 99.859% kept T HA ASP- 93 - HD2 LYS+ 20 20.30 +/- 6.76 0.857% * 5.6373% (0.96 10.00 0.02 0.02) = 0.059% HA PRO 23 - HD2 LYS+ 20 10.63 +/- 1.15 2.738% * 1.4721% (0.34 1.00 0.15 0.10) = 0.049% HB THR 11 - HD2 LYS+ 20 12.72 +/- 1.81 1.981% * 0.5067% (0.86 1.00 0.02 0.02) = 0.012% HA THR 14 - HD2 LYS+ 20 14.91 +/- 1.78 0.927% * 0.5637% (0.96 1.00 0.02 0.02) = 0.006% HA ASP- 90 - HD2 LYS+ 20 17.30 +/- 4.67 0.929% * 0.4879% (0.83 1.00 0.02 0.02) = 0.006% HA MET 96 - HD2 LYS+ 20 24.15 +/- 7.71 0.504% * 0.5828% (0.99 1.00 0.02 0.02) = 0.004% HA THR 62 - HD2 LYS+ 20 17.41 +/- 2.48 0.645% * 0.4012% (0.68 1.00 0.02 0.02) = 0.003% HA ALA 13 - HD2 LYS+ 20 15.87 +/- 2.05 0.730% * 0.2192% (0.37 1.00 0.02 0.02) = 0.002% Distance limit 3.49 A violated in 0 structures by 0.05 A, kept. Peak 1432 (4.51, 1.54, 28.93 ppm): 11 chemical-shift based assignments, quality = 0.307, support = 6.59, residual support = 199.2: HA LYS+ 20 - HD3 LYS+ 20 3.07 +/- 0.82 82.702% * 94.3736% (0.31 6.60 199.50) = 99.861% kept HA MET 96 - HD3 LYS+ 20 23.67 +/- 7.96 3.200% * 0.8761% (0.94 0.02 0.02) = 0.036% HB THR 11 - HD3 LYS+ 20 12.31 +/- 1.91 2.149% * 0.9179% (0.99 0.02 0.02) = 0.025% HA PRO 23 - HD3 LYS+ 20 11.23 +/- 1.29 3.718% * 0.5243% (0.56 0.02 0.10) = 0.025% HA ASP- 93 - HD3 LYS+ 20 19.82 +/- 6.94 1.800% * 0.9179% (0.99 0.02 0.02) = 0.021% HA THR 14 - HD3 LYS+ 20 14.43 +/- 1.92 1.045% * 0.7416% (0.80 0.02 0.02) = 0.010% HA ASP- 90 - HD3 LYS+ 20 16.73 +/- 4.59 0.871% * 0.5617% (0.60 0.02 0.02) = 0.006% HA THR 62 - HD3 LYS+ 20 17.52 +/- 2.43 0.964% * 0.4152% (0.45 0.02 0.02) = 0.005% HA SER 45 - HD3 LYS+ 20 16.47 +/- 2.45 1.417% * 0.2575% (0.28 0.02 0.02) = 0.005% HA PHE 91 - HD3 LYS+ 20 18.13 +/- 5.50 1.198% * 0.2309% (0.25 0.02 0.02) = 0.004% HA ALA 13 - HD3 LYS+ 20 15.43 +/- 2.06 0.935% * 0.1833% (0.20 0.02 0.02) = 0.002% Distance limit 3.83 A violated in 0 structures by 0.08 A, kept. Peak 1433 (2.87, 1.54, 28.93 ppm): 3 chemical-shift based assignments, quality = 0.831, support = 0.02, residual support = 0.02: HB2 ASP- 83 - HD3 LYS+ 20 15.68 +/- 2.83 31.977% * 50.2459% (0.98 0.02 0.02) = 58.244% kept HB3 TYR 100 - HD3 LYS+ 20 24.69 +/- 7.88 18.951% * 42.8167% (0.83 0.02 0.02) = 29.414% kept HE3 LYS+ 33 - HD3 LYS+ 20 12.39 +/- 3.53 49.073% * 6.9374% (0.13 0.02 0.02) = 12.341% kept Distance limit 3.28 A violated in 19 structures by 7.58 A, eliminated. Peak unassigned. Peak 1434 (1.78, 1.54, 28.93 ppm): 11 chemical-shift based assignments, quality = 0.975, support = 5.42, residual support = 198.9: O HD2 LYS+ 20 - HD3 LYS+ 20 1.75 +/- 0.00 74.404% * 96.7792% (0.98 10.0 1.00 5.44 199.50) = 99.698% kept QG2 THR 10 - HD3 LYS+ 20 7.31 +/- 2.32 11.336% * 1.8926% (0.26 1.0 1.00 1.46 4.49) = 0.297% kept HD2 LYS+ 34 - HD3 LYS+ 20 6.77 +/- 2.80 12.755% * 0.0134% (0.13 1.0 1.00 0.02 0.02) = 0.002% T HB2 LEU 61 - HD3 LYS+ 20 15.85 +/- 2.50 0.145% * 0.9786% (0.99 1.0 10.00 0.02 0.02) = 0.002% QB ARG+ 78 - HD3 LYS+ 20 10.79 +/- 2.10 0.644% * 0.0305% (0.31 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 3 - HD3 LYS+ 20 14.39 +/- 1.19 0.146% * 0.0755% (0.76 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HD3 LYS+ 20 13.93 +/- 2.34 0.221% * 0.0371% (0.37 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HD3 LYS+ 20 15.92 +/- 1.68 0.111% * 0.0491% (0.50 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 66 - HD3 LYS+ 20 20.20 +/- 2.06 0.054% * 0.0953% (0.96 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 109 - HD3 LYS+ 20 34.02 +/-12.40 0.063% * 0.0337% (0.34 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HD3 LYS+ 20 15.95 +/- 2.23 0.121% * 0.0152% (0.15 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 1435 (1.30, 1.54, 28.93 ppm): 11 chemical-shift based assignments, quality = 0.369, support = 4.8, residual support = 178.8: O HG2 LYS+ 20 - HD3 LYS+ 20 2.70 +/- 0.28 56.973% * 38.5412% (0.25 10.0 1.00 5.18 199.50) = 78.443% kept HB3 LYS+ 21 - HD3 LYS+ 20 5.72 +/- 1.21 13.141% * 23.8285% (0.80 1.0 1.00 3.85 131.77) = 11.186% kept QG LYS+ 21 - HD3 LYS+ 20 6.32 +/- 0.93 5.677% * 27.5650% (0.83 1.0 1.00 4.27 131.77) = 5.590% kept QG2 THR 10 - HD3 LYS+ 20 7.31 +/- 2.32 14.439% * 9.1960% (0.81 1.0 1.00 1.46 4.49) = 4.744% kept HG12 ILE 48 - HD3 LYS+ 20 11.42 +/- 3.12 2.145% * 0.1546% (1.00 1.0 1.00 0.02 0.02) = 0.012% QG LYS+ 92 - HD3 LYS+ 20 18.26 +/- 5.36 1.454% * 0.1542% (0.99 1.0 1.00 0.02 0.02) = 0.008% HB3 LEU 31 - HD3 LYS+ 20 10.43 +/- 2.12 1.652% * 0.1062% (0.68 1.0 1.00 0.02 0.02) = 0.006% HG13 ILE 79 - HD3 LYS+ 20 9.25 +/- 1.71 2.354% * 0.0527% (0.34 1.0 1.00 0.02 0.02) = 0.004% T HG3 LYS+ 58 - HD3 LYS+ 20 15.40 +/- 1.32 0.315% * 0.3059% (0.20 1.0 10.00 0.02 0.02) = 0.003% QG LYS+ 99 - HD3 LYS+ 20 21.92 +/- 7.62 1.581% * 0.0527% (0.34 1.0 1.00 0.02 0.02) = 0.003% QB ALA 116 - HD3 LYS+ 20 46.84 +/-14.82 0.270% * 0.0430% (0.28 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 1436 (1.13, 1.54, 28.93 ppm): 9 chemical-shift based assignments, quality = 0.579, support = 6.85, residual support = 197.5: O T HB3 LYS+ 20 - HD3 LYS+ 20 3.45 +/- 0.61 29.437% * 77.0141% (0.76 10.0 10.00 6.83 199.50) = 67.402% kept O HG3 LYS+ 20 - HD3 LYS+ 20 2.63 +/- 0.32 53.216% * 19.9430% (0.20 10.0 1.00 7.07 199.50) = 31.553% kept QG2 THR 10 - HD3 LYS+ 20 7.31 +/- 2.32 13.244% * 2.6288% (0.36 1.0 1.00 1.46 4.49) = 1.035% kept HG3 ARG+ 78 - HD3 LYS+ 20 11.35 +/- 2.41 1.199% * 0.0988% (0.98 1.0 1.00 0.02 0.02) = 0.004% QG2 THR 14 - HD3 LYS+ 20 10.11 +/- 1.83 1.175% * 0.0930% (0.92 1.0 1.00 0.02 0.02) = 0.003% HB3 LEU 68 - HD3 LYS+ 20 13.04 +/- 2.00 0.596% * 0.0988% (0.98 1.0 1.00 0.02 0.02) = 0.002% QG2 THR 2 - HD3 LYS+ 20 13.01 +/- 1.28 0.555% * 0.0904% (0.89 1.0 1.00 0.02 0.02) = 0.001% HG2 ARG+ 74 - HD3 LYS+ 20 16.09 +/- 2.07 0.300% * 0.0176% (0.17 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 111 - HD3 LYS+ 20 35.69 +/-12.52 0.279% * 0.0155% (0.15 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 1437 (1.79, 1.12, 38.31 ppm): 7 chemical-shift based assignments, quality = 0.591, support = 7.21, residual support = 196.4: O HD2 LYS+ 20 - HB3 LYS+ 20 3.22 +/- 0.54 63.155% * 96.5593% (0.60 10.0 7.29 199.50) = 98.435% kept QG2 THR 10 - HB3 LYS+ 20 6.03 +/- 2.22 31.725% * 3.0446% (0.20 1.0 1.88 4.49) = 1.559% kept QB GLU- 3 - HB3 LYS+ 20 14.13 +/- 0.95 0.877% * 0.1330% (0.82 1.0 0.02 0.02) = 0.002% HB3 MET 46 - HB3 LYS+ 20 11.21 +/- 1.51 2.037% * 0.0351% (0.22 1.0 0.02 0.02) = 0.001% HB2 LEU 61 - HB3 LYS+ 20 14.83 +/- 2.72 0.926% * 0.0684% (0.42 1.0 0.02 0.02) = 0.001% HB3 LYS+ 58 - HB3 LYS+ 20 14.19 +/- 1.50 0.932% * 0.0575% (0.36 1.0 0.02 0.02) = 0.001% HB3 LYS+ 66 - HB3 LYS+ 20 19.09 +/- 1.58 0.348% * 0.1021% (0.63 1.0 0.02 0.02) = 0.001% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 1438 (7.55, 1.78, 28.93 ppm): 1 chemical-shift based assignment, quality = 0.92, support = 9.57, residual support = 131.8: HN LYS+ 21 - HD2 LYS+ 20 2.99 +/- 0.90 100.000% *100.0000% (0.92 9.57 131.77) = 100.000% kept Distance limit 4.45 A violated in 0 structures by 0.01 A, kept. Peak 1439 (7.55, 1.54, 28.93 ppm): 1 chemical-shift based assignment, quality = 0.92, support = 8.66, residual support = 131.8: HN LYS+ 21 - HD3 LYS+ 20 3.73 +/- 0.69 100.000% *100.0000% (0.92 8.66 131.77) = 100.000% kept Distance limit 4.49 A violated in 0 structures by 0.02 A, kept. Peak 1440 (4.95, 5.38, 54.81 ppm): 3 chemical-shift based assignments, quality = 0.678, support = 6.24, residual support = 39.6: HA ASP- 6 - HA LYS+ 21 2.68 +/- 0.56 89.699% * 70.0256% (0.67 6.39 40.84) = 96.548% kept HA GLU- 19 - HA LYS+ 21 6.45 +/- 0.23 8.484% * 25.5169% (0.81 1.93 5.22) = 3.328% kept HA ILE 48 - HA LYS+ 21 12.21 +/- 1.70 1.817% * 4.4575% (0.84 0.33 1.63) = 0.124% kept Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 1441 (1.48, 5.38, 54.81 ppm): 7 chemical-shift based assignments, quality = 0.811, support = 5.34, residual support = 118.3: O T HB2 LYS+ 21 - HA LYS+ 21 2.76 +/- 0.22 83.796% * 94.2280% (0.81 10.0 10.00 5.35 118.57) = 99.742% kept QG2 THR 10 - HA LYS+ 21 9.08 +/- 1.41 3.593% * 5.5060% (0.82 1.0 1.00 1.16 0.02) = 0.250% kept HG12 ILE 79 - HA LYS+ 21 7.79 +/- 2.21 7.090% * 0.0475% (0.41 1.0 1.00 0.02 0.02) = 0.004% QG LYS+ 33 - HA LYS+ 21 11.87 +/- 1.88 1.676% * 0.0782% (0.67 1.0 1.00 0.02 0.02) = 0.002% HG12 ILE 9 - HA LYS+ 21 10.02 +/- 1.75 2.263% * 0.0475% (0.41 1.0 1.00 0.02 0.02) = 0.001% HB3 ARG+ 47 - HA LYS+ 21 15.67 +/- 2.43 0.846% * 0.0671% (0.58 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 58 - HA LYS+ 21 13.84 +/- 1.11 0.736% * 0.0257% (0.22 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 1442 (1.29, 5.38, 54.81 ppm): 9 chemical-shift based assignments, quality = 0.716, support = 5.53, residual support = 118.5: O T QG LYS+ 21 - HA LYS+ 21 2.46 +/- 0.52 54.319% * 59.0000% (0.81 10.0 10.00 5.61 118.57) = 68.441% kept O T HB3 LYS+ 21 - HA LYS+ 21 2.74 +/- 0.25 39.757% * 37.0806% (0.51 10.0 10.00 5.35 118.57) = 31.483% kept QG2 THR 10 - HA LYS+ 21 9.08 +/- 1.41 1.112% * 2.8373% (0.67 1.0 1.00 1.16 0.02) = 0.067% T QG LYS+ 99 - HA LYS+ 21 23.77 +/- 8.47 0.516% * 0.3216% (0.44 1.0 10.00 0.02 0.02) = 0.004% T QG LYS+ 92 - HA LYS+ 21 21.62 +/- 4.37 0.162% * 0.5900% (0.81 1.0 10.00 0.02 0.02) = 0.002% HB3 LEU 31 - HA LYS+ 21 8.88 +/- 1.19 1.164% * 0.0530% (0.73 1.0 1.00 0.02 5.85) = 0.001% HG13 ILE 79 - HA LYS+ 21 8.30 +/- 1.75 1.863% * 0.0322% (0.44 1.0 1.00 0.02 0.02) = 0.001% HG12 ILE 48 - HA LYS+ 21 13.48 +/- 2.80 0.977% * 0.0578% (0.80 1.0 1.00 0.02 1.63) = 0.001% QB ALA 116 - HA LYS+ 21 47.89 +/-16.04 0.131% * 0.0274% (0.38 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 1443 (0.64, 5.38, 54.81 ppm): 3 chemical-shift based assignments, quality = 0.399, support = 2.44, residual support = 3.86: QD1 LEU 31 - HA LYS+ 21 5.81 +/- 1.56 54.114% * 35.2098% (0.29 3.10 5.85) = 56.168% kept QB ALA 24 - HA LYS+ 21 7.13 +/- 0.77 26.070% * 32.4586% (0.64 1.28 1.05) = 24.945% kept QD1 ILE 48 - HA LYS+ 21 10.96 +/- 2.57 19.816% * 32.3316% (0.41 2.00 1.63) = 18.887% kept Distance limit 4.44 A violated in 0 structures by 0.68 A, kept. Peak 1444 (1.31, 1.48, 34.75 ppm): 12 chemical-shift based assignments, quality = 0.688, support = 4.43, residual support = 118.6: O HB3 LYS+ 21 - HB2 LYS+ 21 1.75 +/- 0.00 65.428% * 59.7219% (0.76 10.0 4.18 118.57) = 78.607% kept O QG LYS+ 21 - HB2 LYS+ 21 2.27 +/- 0.10 30.652% * 34.4948% (0.44 10.0 5.39 118.57) = 21.271% kept HG2 LYS+ 20 - HB2 LYS+ 21 7.37 +/- 1.01 1.088% * 5.5375% (0.38 1.0 3.73 131.77) = 0.121% kept QG2 THR 10 - HB2 LYS+ 21 10.56 +/- 1.93 0.464% * 0.0506% (0.64 1.0 0.02 0.02) = 0.000% HG12 ILE 48 - HB2 LYS+ 21 14.50 +/- 3.21 0.329% * 0.0546% (0.69 1.0 0.02 1.63) = 0.000% HB3 LEU 31 - HB2 LYS+ 21 9.71 +/- 1.35 0.448% * 0.0250% (0.32 1.0 0.02 5.85) = 0.000% QG LYS+ 99 - HB2 LYS+ 21 24.49 +/- 8.94 0.587% * 0.0094% (0.12 1.0 0.02 0.02) = 0.000% HB3 LEU 35 - HB2 LYS+ 21 12.29 +/- 2.63 0.385% * 0.0094% (0.12 1.0 0.02 0.02) = 0.000% HG13 ILE 79 - HB2 LYS+ 21 10.60 +/- 1.74 0.367% * 0.0094% (0.12 1.0 0.02 0.02) = 0.000% QG LYS+ 92 - HB2 LYS+ 21 22.59 +/- 4.75 0.063% * 0.0529% (0.67 1.0 0.02 0.02) = 0.000% HG3 LYS+ 58 - HB2 LYS+ 21 14.98 +/- 0.83 0.108% * 0.0250% (0.32 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HB2 LYS+ 21 62.31 +/-18.89 0.082% * 0.0094% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 1445 (0.64, 1.48, 34.75 ppm): 3 chemical-shift based assignments, quality = 0.385, support = 2.34, residual support = 3.57: QD1 LEU 31 - HB2 LYS+ 21 6.75 +/- 1.59 46.829% * 36.2795% (0.26 3.16 5.85) = 50.155% kept QB ALA 24 - HB2 LYS+ 21 7.64 +/- 1.28 33.144% * 31.4297% (0.59 1.22 1.05) = 30.753% kept QD1 ILE 48 - HB2 LYS+ 21 11.75 +/- 2.93 20.027% * 32.2909% (0.38 1.97 1.63) = 19.091% kept Distance limit 4.07 A violated in 11 structures by 1.59 A, kept. Peak 1446 (0.65, 1.31, 34.75 ppm): 2 chemical-shift based assignments, quality = 0.719, support = 0.02, residual support = 4.65: QD1 LEU 31 - HB3 LYS+ 21 7.34 +/- 1.51 71.845% * 49.5556% (0.72 0.02 5.85) = 71.484% kept QD1 ILE 48 - HB3 LYS+ 21 11.79 +/- 2.79 28.155% * 50.4444% (0.73 0.02 1.63) = 28.516% kept Distance limit 3.83 A violated in 18 structures by 2.84 A, eliminated. Peak unassigned. Peak 1447 (1.48, 1.31, 34.75 ppm): 7 chemical-shift based assignments, quality = 0.723, support = 4.18, residual support = 118.6: O T HB2 LYS+ 21 - HB3 LYS+ 21 1.75 +/- 0.00 96.062% * 99.6746% (0.72 10.0 10.00 4.18 118.57) = 99.997% kept QG LYS+ 33 - HB3 LYS+ 21 12.07 +/- 2.38 1.421% * 0.0569% (0.41 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 10 - HB3 LYS+ 21 10.19 +/- 1.92 0.790% * 0.0984% (0.71 1.0 1.00 0.02 0.02) = 0.001% HG12 ILE 79 - HB3 LYS+ 21 9.83 +/- 2.19 0.814% * 0.0730% (0.53 1.0 1.00 0.02 0.02) = 0.001% HG12 ILE 9 - HB3 LYS+ 21 10.90 +/- 2.13 0.577% * 0.0280% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB3 ARG+ 47 - HB3 LYS+ 21 16.95 +/- 2.95 0.204% * 0.0451% (0.33 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB3 LYS+ 21 16.06 +/- 1.17 0.132% * 0.0240% (0.17 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 1448 (2.85, 1.31, 34.75 ppm): 1 chemical-shift based assignment, quality = 0.249, support = 0.02, residual support = 0.02: HB2 ASP- 83 - HB3 LYS+ 21 20.69 +/- 2.91 100.000% *100.0000% (0.25 0.02 0.02) = 100.000% kept Distance limit 5.13 A violated in 20 structures by 15.55 A, eliminated. Peak unassigned. Peak 1449 (2.87, 1.48, 34.75 ppm): 3 chemical-shift based assignments, quality = 0.608, support = 0.02, residual support = 0.02: HB2 ASP- 83 - HB2 LYS+ 21 21.16 +/- 3.09 22.152% * 48.5742% (0.74 0.02 0.02) = 42.967% kept HB3 TYR 100 - HB2 LYS+ 21 27.48 +/- 9.71 22.947% * 43.6597% (0.67 0.02 0.02) = 40.007% kept HE3 LYS+ 33 - HB2 LYS+ 21 13.63 +/- 4.17 54.902% * 7.7660% (0.12 0.02 0.02) = 17.026% kept Distance limit 4.59 A violated in 18 structures by 7.67 A, eliminated. Peak unassigned. Peak 1450 (4.96, 1.48, 34.75 ppm): 3 chemical-shift based assignments, quality = 0.756, support = 6.04, residual support = 39.8: HA ASP- 6 - HB2 LYS+ 21 4.61 +/- 0.78 76.216% * 86.0981% (0.76 6.18 40.84) = 97.182% kept HA GLU- 19 - HB2 LYS+ 21 8.22 +/- 0.48 15.326% * 10.5817% (0.44 1.33 5.22) = 2.402% kept HA ILE 48 - HB2 LYS+ 21 13.58 +/- 2.25 8.459% * 3.3203% (0.56 0.33 1.63) = 0.416% kept Distance limit 5.13 A violated in 0 structures by 0.08 A, kept. Peak 1451 (5.39, 1.48, 34.75 ppm): 2 chemical-shift based assignments, quality = 0.756, support = 5.34, residual support = 118.3: O T HA LYS+ 21 - HB2 LYS+ 21 2.76 +/- 0.22 92.386% * 97.4410% (0.76 10.0 10.00 5.35 118.57) = 99.784% kept HA TYR 5 - HB2 LYS+ 21 6.82 +/- 1.23 7.614% * 2.5590% (0.59 1.0 1.00 0.67 3.47) = 0.216% kept Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 1452 (4.96, 1.31, 34.75 ppm): 3 chemical-shift based assignments, quality = 0.713, support = 5.81, residual support = 39.6: HA ASP- 6 - HB3 LYS+ 21 4.34 +/- 0.98 74.530% * 86.6614% (0.72 1.00 5.98 40.84) = 96.440% kept HA GLU- 19 - HB3 LYS+ 21 7.30 +/- 0.77 20.278% * 11.2140% (0.41 1.00 1.35 5.22) = 3.395% kept T HA ILE 48 - HB3 LYS+ 21 13.58 +/- 2.09 5.192% * 2.1246% (0.53 10.00 0.02 1.63) = 0.165% kept Distance limit 5.05 A violated in 0 structures by 0.04 A, kept. Peak 1453 (5.38, 1.31, 34.75 ppm): 2 chemical-shift based assignments, quality = 0.584, support = 5.35, residual support = 118.4: O T HA LYS+ 21 - HB3 LYS+ 21 2.74 +/- 0.25 94.085% * 97.4996% (0.58 10.0 10.00 5.35 118.57) = 99.839% kept HA TYR 5 - HB3 LYS+ 21 7.29 +/- 1.21 5.915% * 2.5004% (0.20 1.0 1.00 1.48 3.47) = 0.161% kept Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 1454 (1.29, 1.29, 25.04 ppm): 3 diagonal assignments: * QG LYS+ 21 - QG LYS+ 21 (0.70) kept QG LYS+ 92 - QG LYS+ 92 (0.43) kept QG LYS+ 99 - QG LYS+ 99 (0.38) kept Peak 1455 (5.39, 1.29, 25.04 ppm): 6 chemical-shift based assignments, quality = 0.681, support = 5.59, residual support = 117.9: O T HA LYS+ 21 - QG LYS+ 21 2.46 +/- 0.52 87.910% * 93.7231% (0.68 10.0 10.00 5.61 118.57) = 99.461% kept HA TYR 5 - QG LYS+ 21 5.54 +/- 0.90 9.125% * 4.7852% (0.37 1.0 1.00 1.90 3.47) = 0.527% kept T HA LYS+ 21 - QG LYS+ 99 23.77 +/- 8.47 0.729% * 0.7504% (0.55 1.0 10.00 0.02 0.02) = 0.007% T HA LYS+ 21 - QG LYS+ 92 21.62 +/- 4.37 0.513% * 0.6652% (0.48 1.0 10.00 0.02 0.02) = 0.004% HA TYR 5 - QG LYS+ 99 25.51 +/- 8.95 1.497% * 0.0403% (0.29 1.0 1.00 0.02 0.02) = 0.001% HA TYR 5 - QG LYS+ 92 24.46 +/- 4.01 0.226% * 0.0357% (0.26 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 1456 (4.95, 1.29, 25.04 ppm): 9 chemical-shift based assignments, quality = 0.562, support = 7.35, residual support = 39.2: HA ASP- 6 - QG LYS+ 21 3.07 +/- 0.97 78.085% * 72.6883% (0.56 1.00 7.62 40.84) = 95.485% kept HA GLU- 19 - QG LYS+ 21 6.88 +/- 0.85 12.535% * 20.6931% (0.67 1.00 1.80 5.22) = 4.364% kept T HA ILE 48 - QG LYS+ 21 12.92 +/- 1.68 2.013% * 2.3832% (0.70 10.00 0.02 1.63) = 0.081% T HA ILE 48 - QG LYS+ 92 16.15 +/- 2.54 1.055% * 1.6916% (0.49 10.00 0.02 0.02) = 0.030% T HA ILE 48 - QG LYS+ 99 19.47 +/- 4.88 0.803% * 1.9081% (0.56 10.00 0.02 0.02) = 0.026% HA GLU- 19 - QG LYS+ 92 19.09 +/- 5.20 1.899% * 0.1633% (0.48 1.00 0.02 0.02) = 0.005% HA ASP- 6 - QG LYS+ 99 24.41 +/- 8.84 1.844% * 0.1528% (0.45 1.00 0.02 0.02) = 0.005% HA GLU- 19 - QG LYS+ 99 22.48 +/- 7.92 0.954% * 0.1841% (0.54 1.00 0.02 0.02) = 0.003% HA ASP- 6 - QG LYS+ 92 22.38 +/- 4.59 0.813% * 0.1355% (0.40 1.00 0.02 0.02) = 0.002% Distance limit 4.05 A violated in 0 structures by 0.08 A, kept. Peak 1457 (2.87, 1.29, 25.04 ppm): 9 chemical-shift based assignments, quality = 0.483, support = 1.45, residual support = 6.74: HB3 TYR 100 - QG LYS+ 99 3.11 +/- 0.34 79.183% * 92.1584% (0.48 1.45 6.76) = 99.811% kept HB3 TYR 100 - QG LYS+ 21 25.20 +/- 8.77 2.919% * 1.5844% (0.60 0.02 0.02) = 0.063% HE3 LYS+ 33 - QG LYS+ 21 13.11 +/- 4.41 11.893% * 0.2818% (0.11 0.02 0.02) = 0.046% HB2 ASP- 83 - QG LYS+ 99 19.09 +/- 5.91 1.443% * 1.4113% (0.54 0.02 0.02) = 0.028% HB3 TYR 100 - QG LYS+ 92 15.50 +/- 3.15 1.185% * 1.1246% (0.43 0.02 0.02) = 0.018% HB2 ASP- 83 - QG LYS+ 92 13.97 +/- 2.01 1.064% * 1.2512% (0.48 0.02 0.02) = 0.018% HB2 ASP- 83 - QG LYS+ 21 19.55 +/- 2.51 0.404% * 1.7627% (0.67 0.02 0.02) = 0.010% HE3 LYS+ 33 - QG LYS+ 99 21.29 +/- 7.02 1.240% * 0.2256% (0.09 0.02 0.02) = 0.004% HE3 LYS+ 33 - QG LYS+ 92 19.91 +/- 4.36 0.668% * 0.2000% (0.08 0.02 0.02) = 0.002% Distance limit 3.31 A violated in 0 structures by 0.02 A, kept. Peak 1458 (1.29, 1.52, 29.57 ppm): 27 chemical-shift based assignments, quality = 0.683, support = 4.63, residual support = 118.5: O QG LYS+ 21 - QD LYS+ 21 2.08 +/- 0.02 49.685% * 60.7283% (0.76 10.0 4.40 118.57) = 71.732% kept O HB3 LYS+ 21 - QD LYS+ 21 2.54 +/- 0.44 31.097% * 38.1668% (0.48 10.0 5.23 118.57) = 28.216% kept HG12 ILE 48 - QD LYS+ 32 6.26 +/- 3.00 7.885% * 0.2327% (0.21 1.0 0.28 0.02) = 0.044% QB ALA 116 - QD LYS+ 118 6.69 +/- 0.64 1.681% * 0.0304% (0.38 1.0 0.02 0.02) = 0.001% HB3 LEU 31 - QD LYS+ 21 9.92 +/- 1.56 0.657% * 0.0546% (0.69 1.0 0.02 5.85) = 0.001% QG2 THR 10 - QD LYS+ 21 9.43 +/- 1.29 0.645% * 0.0503% (0.63 1.0 0.02 0.02) = 0.001% QG LYS+ 21 - QD LYS+ 118 51.17 +/-16.76 0.494% * 0.0655% (0.82 1.0 0.02 0.02) = 0.001% HB3 LEU 31 - QD LYS+ 32 6.53 +/- 0.70 1.879% * 0.0154% (0.19 1.0 0.02 121.57) = 0.001% HG12 ILE 48 - QD LYS+ 21 13.79 +/- 2.99 0.463% * 0.0595% (0.75 1.0 0.02 1.63) = 0.001% HB3 LYS+ 21 - QD LYS+ 118 56.88 +/-18.80 0.645% * 0.0412% (0.52 1.0 0.02 0.02) = 0.001% QG LYS+ 99 - QD LYS+ 21 22.28 +/- 7.94 0.750% * 0.0331% (0.42 1.0 0.02 0.02) = 0.001% HG13 ILE 79 - QD LYS+ 21 9.49 +/- 1.29 0.616% * 0.0331% (0.42 1.0 0.02 0.02) = 0.000% QG2 THR 10 - QD LYS+ 32 9.91 +/- 2.36 0.847% * 0.0142% (0.18 1.0 0.02 0.02) = 0.000% QG LYS+ 21 - QD LYS+ 32 12.37 +/- 2.38 0.622% * 0.0171% (0.22 1.0 0.02 0.02) = 0.000% QG LYS+ 92 - QD LYS+ 21 20.12 +/- 4.52 0.155% * 0.0607% (0.76 1.0 0.02 0.02) = 0.000% HG13 ILE 79 - QD LYS+ 32 11.04 +/- 2.40 0.676% * 0.0093% (0.12 1.0 0.02 0.12) = 0.000% HB3 LYS+ 21 - QD LYS+ 32 13.39 +/- 2.52 0.521% * 0.0108% (0.14 1.0 0.02 0.02) = 0.000% HB3 LEU 31 - QD LYS+ 118 56.13 +/-16.90 0.057% * 0.0589% (0.74 1.0 0.02 0.02) = 0.000% QB ALA 116 - QD LYS+ 21 43.14 +/-14.70 0.101% * 0.0282% (0.35 1.0 0.02 0.02) = 0.000% QG LYS+ 92 - QD LYS+ 32 17.89 +/- 3.75 0.126% * 0.0171% (0.22 1.0 0.02 0.02) = 0.000% HG12 ILE 48 - QD LYS+ 118 54.66 +/-15.95 0.030% * 0.0642% (0.81 1.0 0.02 0.02) = 0.000% QG2 THR 10 - QD LYS+ 118 45.89 +/-12.67 0.032% * 0.0543% (0.68 1.0 0.02 0.02) = 0.000% QG LYS+ 99 - QD LYS+ 32 19.27 +/- 6.03 0.177% * 0.0093% (0.12 1.0 0.02 0.02) = 0.000% HG13 ILE 79 - QD LYS+ 118 55.63 +/-16.62 0.036% * 0.0357% (0.45 1.0 0.02 0.02) = 0.000% QB ALA 116 - QD LYS+ 32 41.28 +/-12.91 0.107% * 0.0080% (0.10 1.0 0.02 0.02) = 0.000% QG LYS+ 92 - QD LYS+ 118 48.20 +/- 9.40 0.007% * 0.0655% (0.82 1.0 0.02 0.02) = 0.000% QG LYS+ 99 - QD LYS+ 118 43.31 +/- 6.08 0.008% * 0.0357% (0.45 1.0 0.02 0.02) = 0.000% Distance limit 2.52 A violated in 0 structures by 0.00 A, kept. Peak 1459 (0.65, 1.52, 29.57 ppm): 6 chemical-shift based assignments, quality = 0.639, support = 2.03, residual support = 29.1: QD1 LEU 31 - QD LYS+ 21 6.97 +/- 1.70 20.819% * 49.9499% (0.78 2.22 5.85) = 54.249% kept QD1 LEU 31 - QD LYS+ 32 6.23 +/- 1.12 25.302% * 15.9716% (0.22 2.52 121.57) = 21.082% kept QD1 ILE 48 - QD LYS+ 21 11.08 +/- 2.72 12.737% * 31.2385% (0.79 1.36 1.63) = 20.757% kept QD1 ILE 48 - QD LYS+ 32 5.71 +/- 2.39 39.975% * 1.8617% (0.22 0.29 0.02) = 3.882% kept QD1 LEU 31 - QD LYS+ 118 46.62 +/-14.07 0.882% * 0.4848% (0.84 0.02 0.02) = 0.022% QD1 ILE 48 - QD LYS+ 118 45.84 +/-12.81 0.285% * 0.4935% (0.85 0.02 0.02) = 0.007% Distance limit 3.42 A violated in 1 structures by 0.71 A, kept. Peak 1460 (2.88, 1.52, 29.57 ppm): 12 chemical-shift based assignments, quality = 0.0759, support = 1.65, residual support = 54.0: HE3 LYS+ 33 - QD LYS+ 32 3.96 +/- 1.97 63.390% * 57.1590% (0.07 1.69 55.48) = 97.284% kept HE3 LYS+ 33 - QD LYS+ 21 13.26 +/- 5.20 31.522% * 2.3923% (0.24 0.02 0.02) = 2.025% kept HB3 TYR 100 - QD LYS+ 21 25.07 +/- 8.59 2.462% * 7.6822% (0.78 0.02 0.02) = 0.508% kept HB2 ASP- 83 - QD LYS+ 21 18.92 +/- 2.29 0.385% * 6.2063% (0.63 0.02 0.02) = 0.064% HB2 ASP- 83 - QD LYS+ 32 15.17 +/- 1.90 0.750% * 1.7517% (0.18 0.02 0.02) = 0.035% HB3 TYR 100 - QD LYS+ 32 21.28 +/- 6.08 0.498% * 2.1682% (0.22 0.02 0.02) = 0.029% HB2 ASP- 54 - QD LYS+ 21 17.71 +/- 1.79 0.431% * 2.1550% (0.22 0.02 0.02) = 0.025% HE3 LYS+ 33 - QD LYS+ 118 55.51 +/-16.05 0.121% * 2.5793% (0.26 0.02 0.02) = 0.008% HB2 ASP- 83 - QD LYS+ 118 54.18 +/-13.84 0.038% * 6.6916% (0.68 0.02 0.02) = 0.007% HB3 TYR 100 - QD LYS+ 118 48.07 +/- 6.88 0.027% * 8.2828% (0.85 0.02 0.02) = 0.006% HB2 ASP- 54 - QD LYS+ 32 19.53 +/- 1.47 0.326% * 0.6082% (0.06 0.02 0.02) = 0.005% HB2 ASP- 54 - QD LYS+ 118 57.57 +/-16.39 0.050% * 2.3235% (0.24 0.02 0.02) = 0.003% Distance limit 2.87 A violated in 0 structures by 0.25 A, kept. Peak 1461 (4.96, 1.52, 29.57 ppm): 9 chemical-shift based assignments, quality = 0.771, support = 6.43, residual support = 39.4: HA ASP- 6 - QD LYS+ 21 3.29 +/- 0.91 68.523% * 80.0941% (0.78 6.60 40.84) = 96.058% kept HA GLU- 19 - QD LYS+ 21 6.34 +/- 1.61 13.497% * 16.0293% (0.45 2.31 5.22) = 3.787% kept HA ILE 48 - QD LYS+ 21 12.67 +/- 1.80 2.535% * 3.1161% (0.57 0.35 1.63) = 0.138% kept HA ILE 48 - QD LYS+ 32 7.72 +/- 2.40 10.110% * 0.0502% (0.16 0.02 0.02) = 0.009% HA ASP- 6 - QD LYS+ 32 14.20 +/- 2.15 2.620% * 0.0685% (0.22 0.02 0.02) = 0.003% HA ASP- 6 - QD LYS+ 118 57.26 +/-18.58 0.621% * 0.2616% (0.85 0.02 0.02) = 0.003% HA GLU- 19 - QD LYS+ 32 14.99 +/- 2.62 1.647% * 0.0391% (0.13 0.02 0.02) = 0.001% HA GLU- 19 - QD LYS+ 118 56.15 +/-17.13 0.320% * 0.1494% (0.48 0.02 0.02) = 0.001% HA ILE 48 - QD LYS+ 118 54.73 +/-15.22 0.127% * 0.1917% (0.62 0.02 0.02) = 0.000% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 1462 (5.39, 1.52, 29.57 ppm): 6 chemical-shift based assignments, quality = 0.769, support = 5.49, residual support = 114.4: HA LYS+ 21 - QD LYS+ 21 3.04 +/- 0.61 73.554% * 85.0119% (0.78 5.65 118.57) = 96.390% kept HA TYR 5 - QD LYS+ 21 6.15 +/- 0.69 16.346% * 14.2597% (0.60 1.22 3.47) = 3.593% kept HA LYS+ 21 - QD LYS+ 32 12.53 +/- 2.24 6.491% * 0.0849% (0.22 0.02 0.02) = 0.008% HA LYS+ 21 - QD LYS+ 118 56.82 +/-18.30 0.901% * 0.3244% (0.84 0.02 0.02) = 0.005% HA TYR 5 - QD LYS+ 32 14.59 +/- 1.92 2.359% * 0.0662% (0.17 0.02 0.02) = 0.002% HA TYR 5 - QD LYS+ 118 57.83 +/-18.87 0.348% * 0.2529% (0.65 0.02 0.02) = 0.001% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 1463 (7.55, 1.52, 29.57 ppm): 3 chemical-shift based assignments, quality = 0.763, support = 9.08, residual support = 118.6: HN LYS+ 21 - QD LYS+ 21 3.15 +/- 0.81 92.861% * 99.7013% (0.76 9.08 118.57) = 99.992% kept HN LYS+ 21 - QD LYS+ 118 56.33 +/-18.05 1.518% * 0.2367% (0.82 0.02 0.02) = 0.004% HN LYS+ 21 - QD LYS+ 32 12.31 +/- 2.37 5.621% * 0.0620% (0.22 0.02 0.02) = 0.004% Distance limit 4.50 A violated in 0 structures by 0.01 A, kept. Peak 1464 (7.55, 1.29, 25.04 ppm): 3 chemical-shift based assignments, quality = 0.532, support = 8.63, residual support = 118.5: HN LYS+ 21 - QG LYS+ 21 3.46 +/- 0.78 87.595% * 99.6512% (0.53 8.63 118.57) = 99.974% kept HN LYS+ 21 - QG LYS+ 99 23.20 +/- 8.44 11.202% * 0.1849% (0.43 0.02 0.02) = 0.024% HN LYS+ 21 - QG LYS+ 92 20.53 +/- 4.93 1.203% * 0.1639% (0.38 0.02 0.02) = 0.002% Distance limit 3.94 A violated in 0 structures by 0.02 A, kept. Peak 1465 (8.54, 1.29, 25.04 ppm): 6 chemical-shift based assignments, quality = 0.69, support = 6.75, residual support = 82.7: HN TYR 22 - QG LYS+ 21 3.53 +/- 0.65 66.117% * 97.5624% (0.70 6.80 83.35) = 99.196% kept HN GLU- 94 - QG LYS+ 92 5.52 +/- 1.08 26.841% * 1.9242% (0.08 1.22 0.02) = 0.794% kept HN TYR 22 - QG LYS+ 99 23.88 +/- 8.27 1.546% * 0.2298% (0.56 0.02 0.02) = 0.005% HN TYR 22 - QG LYS+ 92 22.18 +/- 3.91 0.570% * 0.2037% (0.49 0.02 0.02) = 0.002% HN GLU- 94 - QG LYS+ 99 12.41 +/- 2.36 3.230% * 0.0355% (0.09 0.02 0.02) = 0.002% HN GLU- 94 - QG LYS+ 21 22.80 +/- 7.15 1.696% * 0.0444% (0.11 0.02 0.02) = 0.001% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 1466 (7.55, 1.31, 34.75 ppm): 1 chemical-shift based assignment, quality = 0.704, support = 8.19, residual support = 118.6: O HN LYS+ 21 - HB3 LYS+ 21 2.56 +/- 0.45 100.000% *100.0000% (0.70 10.0 8.19 118.57) = 100.000% kept Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 1467 (7.56, 1.48, 34.75 ppm): 1 chemical-shift based assignment, quality = 0.765, support = 8.19, residual support = 118.6: O HN LYS+ 21 - HB2 LYS+ 21 3.24 +/- 0.39 100.000% *100.0000% (0.76 10.0 8.19 118.57) = 100.000% kept Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 1468 (7.55, 5.38, 54.81 ppm): 1 chemical-shift based assignment, quality = 0.643, support = 8.87, residual support = 118.6: O HN LYS+ 21 - HA LYS+ 21 2.90 +/- 0.05 100.000% *100.0000% (0.64 10.0 8.87 118.57) = 100.000% kept Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 1469 (8.54, 5.38, 54.81 ppm): 2 chemical-shift based assignments, quality = 0.839, support = 6.88, residual support = 83.3: O HN TYR 22 - HA LYS+ 21 2.28 +/- 0.10 99.512% * 99.9845% (0.84 10.0 6.88 83.35) = 100.000% kept HN GLU- 94 - HA LYS+ 21 23.91 +/- 7.40 0.488% * 0.0155% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 1470 (8.54, 1.48, 34.75 ppm): 2 chemical-shift based assignments, quality = 0.692, support = 6.54, residual support = 83.3: HN TYR 22 - HB2 LYS+ 21 3.52 +/- 0.54 98.736% * 99.8948% (0.69 6.54 83.35) = 99.999% kept HN GLU- 94 - HB2 LYS+ 21 25.08 +/- 7.76 1.264% * 0.1052% (0.24 0.02 0.02) = 0.001% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 1471 (8.54, 1.31, 34.75 ppm): 2 chemical-shift based assignments, quality = 0.728, support = 6.78, residual support = 83.3: HN TYR 22 - HB3 LYS+ 21 4.20 +/- 0.48 95.769% * 99.9544% (0.73 6.78 83.35) = 99.998% kept HN GLU- 94 - HB3 LYS+ 21 24.60 +/- 8.09 4.231% * 0.0456% (0.11 0.02 0.02) = 0.002% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 1472 (8.04, 1.29, 25.04 ppm): 18 chemical-shift based assignments, quality = 0.48, support = 2.34, residual support = 8.23: HN LYS+ 92 - QG LYS+ 92 3.12 +/- 0.77 71.755% * 71.4046% (0.49 2.39 8.45) = 94.307% kept HN PHE 91 - QG LYS+ 92 6.06 +/- 0.60 14.054% * 21.5668% (0.24 1.48 4.70) = 5.579% kept HN LEU 35 - QG LYS+ 21 10.83 +/- 1.80 3.397% * 0.4761% (0.39 0.02 0.02) = 0.030% HN LYS+ 92 - QG LYS+ 21 21.79 +/- 4.76 0.890% * 0.8409% (0.70 0.02 0.02) = 0.014% HN ASP- 44 - QG LYS+ 99 19.74 +/- 7.06 1.269% * 0.5624% (0.47 0.02 0.02) = 0.013% HN LYS+ 92 - QG LYS+ 99 14.94 +/- 2.77 0.866% * 0.6733% (0.56 0.02 0.02) = 0.011% HN ASP- 44 - QG LYS+ 21 17.61 +/- 1.74 0.677% * 0.7024% (0.58 0.02 0.02) = 0.009% HN ASP- 44 - QG LYS+ 92 16.83 +/- 3.67 0.782% * 0.4986% (0.41 0.02 0.02) = 0.007% HN LEU 35 - QG LYS+ 92 18.62 +/- 4.07 1.069% * 0.3379% (0.28 0.02 0.02) = 0.007% HN LEU 35 - QG LYS+ 99 20.80 +/- 6.66 0.739% * 0.3812% (0.32 0.02 0.02) = 0.005% HN PHE 91 - QG LYS+ 99 15.97 +/- 3.22 0.713% * 0.3277% (0.27 0.02 0.02) = 0.004% HN ASP- 30 - QG LYS+ 21 12.46 +/- 1.57 1.986% * 0.1138% (0.09 0.02 0.02) = 0.004% HN PHE 91 - QG LYS+ 21 20.18 +/- 3.35 0.549% * 0.4093% (0.34 0.02 0.02) = 0.004% HN VAL 114 - QG LYS+ 21 46.81 +/-16.15 0.347% * 0.6106% (0.51 0.02 0.02) = 0.004% HN ASP- 30 - QG LYS+ 99 23.40 +/- 6.88 0.431% * 0.0911% (0.08 0.02 0.02) = 0.001% HN VAL 114 - QG LYS+ 99 36.59 +/- 4.15 0.063% * 0.4889% (0.41 0.02 0.02) = 0.001% HN ASP- 30 - QG LYS+ 92 22.74 +/- 3.78 0.369% * 0.0808% (0.07 0.02 0.02) = 0.001% HN VAL 114 - QG LYS+ 92 43.33 +/- 8.61 0.044% * 0.4334% (0.36 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 1473 (8.90, 1.29, 25.04 ppm): 6 chemical-shift based assignments, quality = 0.366, support = 7.25, residual support = 33.5: HN LEU 7 - QG LYS+ 21 4.22 +/- 1.29 80.834% * 98.3098% (0.37 7.26 33.52) = 99.919% kept HN VAL 43 - QG LYS+ 21 15.59 +/- 2.01 4.136% * 0.5103% (0.69 0.02 0.02) = 0.027% HN VAL 43 - QG LYS+ 99 19.88 +/- 6.75 3.541% * 0.4086% (0.55 0.02 0.02) = 0.018% HN LEU 7 - QG LYS+ 99 23.22 +/- 8.21 5.799% * 0.2169% (0.29 0.02 0.02) = 0.016% HN VAL 43 - QG LYS+ 92 17.14 +/- 3.77 3.368% * 0.3622% (0.49 0.02 0.02) = 0.015% HN LEU 7 - QG LYS+ 92 20.86 +/- 4.23 2.323% * 0.1923% (0.26 0.02 0.02) = 0.006% Distance limit 4.94 A violated in 0 structures by 0.19 A, kept. Peak 1474 (6.92, 2.26, 41.54 ppm): 4 chemical-shift based assignments, quality = 0.546, support = 6.31, residual support = 178.3: O QD TYR 22 - HB3 TYR 22 2.43 +/- 0.16 94.636% * 99.7989% (0.55 10.0 6.31 178.32) = 99.996% kept QD TYR 77 - HB3 TYR 22 7.58 +/- 1.00 3.773% * 0.0850% (0.47 1.0 0.02 0.02) = 0.003% HD22 ASN 88 - HB3 TYR 22 18.64 +/- 2.59 0.275% * 0.0965% (0.53 1.0 0.02 0.02) = 0.000% HN GLY 59 - HB3 TYR 22 10.78 +/- 1.57 1.316% * 0.0195% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 1475 (8.53, 2.26, 41.54 ppm): 2 chemical-shift based assignments, quality = 0.576, support = 7.59, residual support = 178.3: O HN TYR 22 - HB3 TYR 22 2.67 +/- 0.34 99.511% * 99.9857% (0.58 10.0 7.59 178.32) = 100.000% kept HN ASN 12 - HB3 TYR 22 16.63 +/- 1.00 0.489% * 0.0143% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 1476 (6.92, 3.17, 41.54 ppm): 4 chemical-shift based assignments, quality = 0.522, support = 6.31, residual support = 178.3: O QD TYR 22 - HB2 TYR 22 2.55 +/- 0.18 94.616% * 99.7989% (0.52 10.0 6.31 178.32) = 99.996% kept QD TYR 77 - HB2 TYR 22 8.38 +/- 1.12 3.371% * 0.0850% (0.44 1.0 0.02 0.02) = 0.003% HN GLY 59 - HB2 TYR 22 10.65 +/- 2.14 1.727% * 0.0195% (0.10 1.0 0.02 0.02) = 0.000% HD22 ASN 88 - HB2 TYR 22 18.92 +/- 2.55 0.286% * 0.0965% (0.51 1.0 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 1477 (8.53, 3.17, 41.54 ppm): 2 chemical-shift based assignments, quality = 0.551, support = 7.75, residual support = 178.3: O HN TYR 22 - HB2 TYR 22 3.67 +/- 0.24 98.952% * 99.9857% (0.55 10.0 7.75 178.32) = 100.000% kept HN ASN 12 - HB2 TYR 22 17.02 +/- 1.09 1.048% * 0.0143% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 1478 (6.92, 5.25, 54.49 ppm): 4 chemical-shift based assignments, quality = 0.893, support = 7.09, residual support = 178.3: QD TYR 22 - HA TYR 22 2.56 +/- 0.39 96.799% * 99.4351% (0.89 7.09 178.32) = 99.994% kept QD TYR 77 - HA TYR 22 10.10 +/- 0.81 1.929% * 0.2389% (0.76 0.02 0.02) = 0.005% HD22 ASN 88 - HA TYR 22 19.34 +/- 2.96 0.313% * 0.2712% (0.86 0.02 0.02) = 0.001% HN GLY 59 - HA TYR 22 12.93 +/- 1.90 0.959% * 0.0548% (0.17 0.02 0.02) = 0.001% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 1479 (8.55, 5.25, 54.49 ppm): 2 chemical-shift based assignments, quality = 0.644, support = 9.12, residual support = 178.3: O HN TYR 22 - HA TYR 22 2.90 +/- 0.04 99.537% * 99.9126% (0.64 10.0 9.12 178.32) = 100.000% kept HN GLU- 94 - HA TYR 22 24.40 +/- 6.65 0.463% * 0.0874% (0.56 1.0 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 1480 (0.86, 3.17, 41.54 ppm): 12 chemical-shift based assignments, quality = 0.453, support = 3.2, residual support = 24.2: QD1 LEU 7 - HB2 TYR 22 4.00 +/- 1.62 33.950% * 33.7030% (0.35 3.85 45.56) = 42.224% kept QD1 LEU 50 - HB2 TYR 22 4.52 +/- 1.47 20.298% * 44.5521% (0.49 3.69 13.98) = 33.370% kept QD1 LEU 68 - HB2 TYR 22 3.70 +/- 1.39 32.746% * 20.1285% (0.58 1.40 1.28) = 24.323% kept QG2 ILE 79 - HB2 TYR 22 6.31 +/- 1.57 5.713% * 0.1295% (0.26 0.02 0.50) = 0.027% QD2 LEU 37 - HB2 TYR 22 10.29 +/- 2.06 1.499% * 0.2881% (0.58 0.02 0.02) = 0.016% QD1 ILE 9 - HB2 TYR 22 9.50 +/- 1.72 1.579% * 0.2505% (0.51 0.02 1.15) = 0.015% QG2 ILE 9 - HB2 TYR 22 9.74 +/- 1.42 1.238% * 0.2207% (0.44 0.02 1.15) = 0.010% QG2 VAL 39 - HB2 TYR 22 12.40 +/- 1.46 0.758% * 0.2097% (0.42 0.02 0.02) = 0.006% HG LEU 71 - HB2 TYR 22 9.26 +/- 1.24 1.260% * 0.0891% (0.18 0.02 0.02) = 0.004% QG1 VAL 84 - HB2 TYR 22 15.71 +/- 1.67 0.340% * 0.2312% (0.47 0.02 0.02) = 0.003% QG2 VAL 84 - HB2 TYR 22 14.40 +/- 1.71 0.469% * 0.1405% (0.28 0.02 0.02) = 0.002% QG1 VAL 114 - HB2 TYR 22 43.05 +/-14.50 0.150% * 0.0571% (0.12 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 1481 (0.86, 2.26, 41.54 ppm): 12 chemical-shift based assignments, quality = 0.549, support = 3.42, residual support = 29.8: QD1 LEU 7 - HB3 TYR 22 3.01 +/- 1.68 42.881% * 38.2298% (0.53 3.71 45.56) = 56.304% kept QD1 LEU 50 - HB3 TYR 22 4.31 +/- 1.13 18.256% * 45.4469% (0.60 3.87 13.98) = 28.495% kept QD1 LEU 68 - HB3 TYR 22 4.20 +/- 1.41 28.749% * 15.3626% (0.53 1.49 1.28) = 15.169% kept QD1 ILE 9 - HB3 TYR 22 8.88 +/- 1.62 1.617% * 0.1439% (0.37 0.02 1.15) = 0.008% QG2 ILE 79 - HB3 TYR 22 5.92 +/- 1.43 4.300% * 0.0528% (0.14 0.02 0.50) = 0.008% QD2 LEU 37 - HB3 TYR 22 10.82 +/- 2.08 0.807% * 0.2190% (0.56 0.02 0.02) = 0.006% QG2 ILE 9 - HB3 TYR 22 9.06 +/- 1.47 1.182% * 0.1155% (0.30 0.02 1.15) = 0.005% QG2 VAL 38 - HB3 TYR 22 9.22 +/- 2.69 1.369% * 0.0416% (0.11 0.02 0.02) = 0.002% QG2 VAL 39 - HB3 TYR 22 12.68 +/- 1.61 0.362% * 0.1064% (0.27 0.02 0.02) = 0.001% QG1 VAL 84 - HB3 TYR 22 15.89 +/- 1.68 0.191% * 0.1248% (0.32 0.02 0.02) = 0.001% QG2 VAL 84 - HB3 TYR 22 14.50 +/- 1.64 0.229% * 0.0592% (0.15 0.02 0.02) = 0.000% QG1 VAL 114 - HB3 TYR 22 43.27 +/-14.57 0.055% * 0.0975% (0.25 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 1482 (0.64, 2.26, 41.54 ppm): 3 chemical-shift based assignments, quality = 0.282, support = 2.31, residual support = 10.7: QD1 LEU 31 - HB3 TYR 22 2.70 +/- 1.59 68.044% * 25.7646% (0.21 2.49 16.37) = 62.566% kept QB ALA 24 - HB3 TYR 22 5.85 +/- 0.51 12.300% * 55.7713% (0.47 2.40 1.59) = 24.481% kept QD1 ILE 48 - HB3 TYR 22 9.44 +/- 2.06 19.657% * 18.4641% (0.30 1.25 0.75) = 12.953% kept Distance limit 4.77 A violated in 0 structures by 0.01 A, kept. Peak 1483 (3.92, 2.26, 41.54 ppm): 7 chemical-shift based assignments, quality = 0.596, support = 5.79, residual support = 112.3: HD3 PRO 23 - HB3 TYR 22 3.08 +/- 0.61 86.685% * 98.8263% (0.60 5.79 112.39) = 99.965% kept HA2 GLY 76 - HB3 TYR 22 9.40 +/- 1.11 4.507% * 0.3362% (0.59 0.02 0.02) = 0.018% HB3 SER 27 - HB3 TYR 22 9.86 +/- 1.27 4.401% * 0.2113% (0.37 0.02 0.02) = 0.011% HA GLU- 36 - HB3 TYR 22 12.23 +/- 1.68 1.717% * 0.1307% (0.23 0.02 0.02) = 0.003% QA GLY 86 - HB3 TYR 22 20.18 +/- 2.10 0.490% * 0.3295% (0.58 0.02 0.02) = 0.002% HA VAL 38 - HB3 TYR 22 12.59 +/- 3.01 1.766% * 0.0471% (0.08 0.02 0.02) = 0.001% QA GLY 87 - HB3 TYR 22 19.42 +/- 1.90 0.434% * 0.1188% (0.21 0.02 0.02) = 0.001% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 1484 (4.03, 2.26, 41.54 ppm): 5 chemical-shift based assignments, quality = 0.465, support = 6.34, residual support = 112.4: HD2 PRO 23 - HB3 TYR 22 3.82 +/- 0.51 94.996% * 99.4605% (0.47 6.34 112.39) = 99.995% kept HA1 GLY 53 - HB3 TYR 22 13.67 +/- 1.46 2.652% * 0.0719% (0.11 0.02 0.02) = 0.002% HA1 GLY 40 - HB3 TYR 22 16.00 +/- 1.29 1.424% * 0.1141% (0.17 0.02 0.02) = 0.002% HA VAL 114 - HB3 TYR 22 51.57 +/-17.58 0.344% * 0.2980% (0.44 0.02 0.02) = 0.001% HA VAL 97 - HB3 TYR 22 26.48 +/- 6.03 0.584% * 0.0555% (0.08 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 1485 (4.04, 3.17, 41.54 ppm): 5 chemical-shift based assignments, quality = 0.577, support = 6.2, residual support = 112.4: T HD2 PRO 23 - HB2 TYR 22 2.52 +/- 0.47 98.998% * 99.8388% (0.58 10.00 6.20 112.39) = 99.999% kept HA1 GLY 40 - HB2 TYR 22 15.50 +/- 1.29 0.501% * 0.0770% (0.44 1.00 0.02 0.02) = 0.000% HB2 SER 45 - HB2 TYR 22 19.20 +/- 1.42 0.303% * 0.0176% (0.10 1.00 0.02 0.02) = 0.000% HB THR 106 - HB2 TYR 22 33.67 +/-11.37 0.113% * 0.0414% (0.24 1.00 0.02 0.02) = 0.000% HA VAL 114 - HB2 TYR 22 51.30 +/-17.45 0.086% * 0.0251% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 1486 (3.93, 3.17, 41.54 ppm): 7 chemical-shift based assignments, quality = 0.486, support = 5.65, residual support = 112.4: T HD3 PRO 23 - HB2 TYR 22 1.64 +/- 0.53 94.150% * 99.5802% (0.49 10.00 5.65 112.39) = 99.997% kept HB3 SER 27 - HB2 TYR 22 8.57 +/- 1.16 2.401% * 0.0447% (0.22 1.00 0.02 0.02) = 0.001% HA2 GLY 76 - HB2 TYR 22 10.86 +/- 0.98 0.637% * 0.0955% (0.47 1.00 0.02 0.02) = 0.001% HA GLU- 36 - HB2 TYR 22 11.66 +/- 1.39 0.597% * 0.0723% (0.35 1.00 0.02 0.02) = 0.000% HA LEU 28 - HB2 TYR 22 7.20 +/- 1.47 1.967% * 0.0209% (0.10 1.00 0.02 0.02) = 0.000% QA GLY 86 - HB2 TYR 22 20.22 +/- 2.23 0.141% * 0.1190% (0.58 1.00 0.02 0.02) = 0.000% QA GLY 87 - HB2 TYR 22 19.48 +/- 2.02 0.107% * 0.0675% (0.33 1.00 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 1487 (4.04, 5.25, 54.49 ppm): 5 chemical-shift based assignments, quality = 0.987, support = 7.42, residual support = 112.4: O T HD2 PRO 23 - HA TYR 22 2.35 +/- 0.19 99.146% * 99.8388% (0.99 10.0 10.00 7.42 112.39) = 100.000% kept HA1 GLY 40 - HA TYR 22 15.16 +/- 1.53 0.437% * 0.0770% (0.76 1.0 1.00 0.02 0.02) = 0.000% HB THR 106 - HA TYR 22 34.23 +/-11.87 0.095% * 0.0414% (0.41 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 45 - HA TYR 22 19.56 +/- 1.95 0.212% * 0.0176% (0.17 1.0 1.00 0.02 0.02) = 0.000% HA VAL 114 - HA TYR 22 51.73 +/-17.93 0.109% * 0.0251% (0.25 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 1488 (3.93, 5.25, 54.49 ppm): 7 chemical-shift based assignments, quality = 0.831, support = 6.86, residual support = 112.4: O T HD3 PRO 23 - HA TYR 22 3.07 +/- 0.31 87.016% * 99.5802% (0.83 10.0 10.00 6.86 112.39) = 99.992% kept HA2 GLY 76 - HA TYR 22 11.44 +/- 1.04 2.039% * 0.0955% (0.80 1.0 1.00 0.02 0.02) = 0.002% HB3 SER 27 - HA TYR 22 9.52 +/- 1.36 3.762% * 0.0447% (0.37 1.0 1.00 0.02 0.02) = 0.002% HA GLU- 36 - HA TYR 22 12.03 +/- 1.37 1.736% * 0.0723% (0.60 1.0 1.00 0.02 0.02) = 0.001% HA LEU 28 - HA TYR 22 9.08 +/- 1.62 4.611% * 0.0209% (0.17 1.0 1.00 0.02 0.02) = 0.001% QA GLY 86 - HA TYR 22 20.48 +/- 2.77 0.405% * 0.1190% (0.99 1.0 1.00 0.02 0.02) = 0.001% QA GLY 87 - HA TYR 22 19.93 +/- 2.54 0.431% * 0.0675% (0.56 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 1489 (2.24, 5.25, 54.49 ppm): 8 chemical-shift based assignments, quality = 0.349, support = 6.68, residual support = 170.8: O T HB3 TYR 22 - HA TYR 22 3.04 +/- 0.14 71.722% * 70.4627% (0.37 10.0 10.00 6.74 178.32) = 88.660% kept T HG2 PRO 23 - HA TYR 22 4.53 +/- 0.15 22.293% * 28.9681% (0.15 1.0 10.00 6.22 112.39) = 11.329% kept HG2 MET 46 - HA TYR 22 13.87 +/- 2.37 1.269% * 0.1629% (0.86 1.0 1.00 0.02 0.02) = 0.004% QG GLU- 94 - HA TYR 22 22.66 +/- 7.52 1.135% * 0.1290% (0.68 1.0 1.00 0.02 0.02) = 0.003% HB2 GLN 49 - HA TYR 22 13.36 +/- 1.59 1.032% * 0.1063% (0.56 1.0 1.00 0.02 0.02) = 0.002% HG2 GLN 49 - HA TYR 22 14.34 +/- 2.00 0.918% * 0.0579% (0.31 1.0 1.00 0.02 0.02) = 0.001% HG2 GLU- 19 - HA TYR 22 12.08 +/- 0.74 1.226% * 0.0290% (0.15 1.0 1.00 0.02 0.02) = 0.001% HB VAL 84 - HA TYR 22 19.28 +/- 2.97 0.404% * 0.0842% (0.45 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 1490 (1.95, 5.25, 54.49 ppm): 7 chemical-shift based assignments, quality = 0.446, support = 6.35, residual support = 112.3: T HG3 PRO 23 - HA TYR 22 4.98 +/- 0.19 60.386% * 99.2994% (0.45 10.00 6.36 112.39) = 99.931% kept HB2 LEU 71 - HA TYR 22 11.15 +/- 1.69 6.676% * 0.1986% (0.89 1.00 0.02 0.02) = 0.022% HB2 LYS+ 33 - HA TYR 22 8.56 +/- 1.92 18.194% * 0.0552% (0.25 1.00 0.02 0.02) = 0.017% HB3 GLU- 19 - HA TYR 22 11.33 +/- 1.02 6.441% * 0.1343% (0.60 1.00 0.02 0.02) = 0.014% HB2 MET 46 - HA TYR 22 14.71 +/- 2.20 3.115% * 0.1693% (0.76 1.00 0.02 0.02) = 0.009% HB3 GLU- 36 - HA TYR 22 12.79 +/- 0.95 3.792% * 0.0993% (0.45 1.00 0.02 0.02) = 0.006% HB3 GLN 56 - HA TYR 22 17.59 +/- 1.02 1.396% * 0.0438% (0.20 1.00 0.02 0.02) = 0.001% Distance limit 4.26 A violated in 0 structures by 0.72 A, kept. Peak 1491 (0.86, 5.25, 54.49 ppm): 12 chemical-shift based assignments, quality = 0.894, support = 3.05, residual support = 29.1: QD1 LEU 7 - HA TYR 22 5.16 +/- 1.55 28.157% * 44.2780% (0.86 3.74 45.56) = 55.319% kept QD1 LEU 50 - HA TYR 22 6.38 +/- 1.33 15.566% * 37.4903% (0.99 2.77 13.98) = 25.894% kept QD1 LEU 68 - HA TYR 22 5.29 +/- 1.34 24.516% * 17.1260% (0.86 1.45 1.28) = 18.629% kept QD2 LEU 37 - HA TYR 22 10.02 +/- 2.50 4.696% * 0.2521% (0.92 0.02 0.02) = 0.053% QD1 ILE 9 - HA TYR 22 9.68 +/- 1.68 3.964% * 0.1656% (0.60 0.02 1.15) = 0.029% QG2 ILE 79 - HA TYR 22 7.40 +/- 1.56 7.966% * 0.0608% (0.22 0.02 0.50) = 0.021% QG2 ILE 9 - HA TYR 22 10.02 +/- 1.39 3.374% * 0.1329% (0.48 0.02 1.15) = 0.020% QG2 VAL 38 - HA TYR 22 9.05 +/- 2.95 7.967% * 0.0478% (0.17 0.02 0.02) = 0.017% QG2 VAL 39 - HA TYR 22 12.51 +/- 1.47 1.539% * 0.1224% (0.45 0.02 0.02) = 0.008% QG1 VAL 84 - HA TYR 22 16.35 +/- 2.28 0.741% * 0.1437% (0.52 0.02 0.02) = 0.005% QG2 VAL 84 - HA TYR 22 15.12 +/- 2.26 0.989% * 0.0681% (0.25 0.02 0.02) = 0.003% QG1 VAL 114 - HA TYR 22 43.42 +/-14.90 0.525% * 0.1123% (0.41 0.02 0.02) = 0.003% Distance limit 4.70 A violated in 0 structures by 0.01 A, kept. Peak 1492 (0.64, 5.25, 54.49 ppm): 3 chemical-shift based assignments, quality = 0.574, support = 3.88, residual support = 12.9: QD1 LEU 31 - HA TYR 22 3.78 +/- 1.39 65.995% * 44.1780% (0.56 4.20 16.37) = 77.359% kept QB ALA 24 - HA TYR 22 6.58 +/- 0.37 12.500% * 38.5504% (0.52 3.94 1.59) = 12.786% kept QD1 ILE 48 - HA TYR 22 9.85 +/- 2.34 21.505% * 17.2716% (0.72 1.28 0.75) = 9.855% kept Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 1493 (1.81, 3.17, 41.54 ppm): 8 chemical-shift based assignments, quality = 0.388, support = 3.23, residual support = 15.1: HG LEU 35 - HB2 TYR 22 7.80 +/- 2.16 18.738% * 46.2582% (0.47 3.86 16.55) = 45.651% kept HB2 LEU 35 - HB2 TYR 22 7.93 +/- 2.08 17.874% * 29.8764% (0.47 2.49 16.55) = 28.125% kept HB2 LEU 50 - HB2 TYR 22 6.64 +/- 2.14 26.831% * 14.3758% (0.16 3.46 13.98) = 20.315% kept HG2 LYS+ 32 - HB2 TYR 22 8.29 +/- 1.82 13.426% * 6.6971% (0.22 1.19 0.39) = 4.736% kept QG2 THR 10 - HB2 TYR 22 9.07 +/- 1.26 8.854% * 2.3417% (0.11 0.80 0.11) = 1.092% kept QB GLU- 3 - HB2 TYR 22 8.83 +/- 0.44 7.433% * 0.0746% (0.15 0.02 0.02) = 0.029% HB3 MET 46 - HB2 TYR 22 13.74 +/- 1.38 1.807% * 0.2831% (0.55 0.02 0.02) = 0.027% HB3 LYS+ 58 - HB2 TYR 22 10.50 +/- 2.22 5.037% * 0.0930% (0.18 0.02 0.02) = 0.025% Distance limit 4.69 A violated in 0 structures by 0.28 A, kept. Peak 1494 (1.83, 2.26, 41.54 ppm): 10 chemical-shift based assignments, quality = 0.544, support = 3.04, residual support = 14.5: HB2 LEU 50 - HB3 TYR 22 6.59 +/- 1.68 26.444% * 22.0231% (0.47 2.94 13.98) = 32.605% kept HG LEU 35 - HB3 TYR 22 8.29 +/- 2.52 17.195% * 31.7031% (0.60 3.30 16.55) = 30.520% kept HB2 LEU 35 - HB3 TYR 22 8.51 +/- 2.51 16.409% * 32.0420% (0.60 3.33 16.55) = 29.437% kept HG2 LYS+ 32 - HB3 TYR 22 9.38 +/- 1.87 9.324% * 12.1621% (0.53 1.43 0.39) = 6.349% kept QG2 THR 10 - HB3 TYR 22 8.58 +/- 1.20 10.878% * 1.3528% (0.11 0.79 0.11) = 0.824% kept QB LYS+ 32 - HB3 TYR 22 8.99 +/- 1.80 9.759% * 0.4143% (0.14 0.19 0.39) = 0.226% kept HB3 MET 46 - HB3 TYR 22 14.02 +/- 1.18 1.883% * 0.1701% (0.53 0.02 0.02) = 0.018% HB3 LYS+ 58 - HB3 TYR 22 10.57 +/- 1.74 4.993% * 0.0500% (0.16 0.02 0.02) = 0.014% HG3 PRO 17 - HB3 TYR 22 14.86 +/- 1.42 1.676% * 0.0388% (0.12 0.02 0.02) = 0.004% HB VAL 82 - HB3 TYR 22 15.88 +/- 1.82 1.441% * 0.0437% (0.14 0.02 0.02) = 0.004% Distance limit 4.84 A violated in 0 structures by 0.22 A, kept. Peak 1495 (4.53, 2.21, 27.95 ppm): 11 chemical-shift based assignments, quality = 0.959, support = 4.77, residual support = 80.3: O HA PRO 23 - HG2 PRO 23 3.88 +/- 0.00 87.655% * 95.2998% (0.96 10.0 4.77 80.44) = 99.813% kept HA LYS+ 20 - HG2 PRO 23 11.29 +/- 0.33 3.592% * 4.2535% (0.89 1.0 0.96 0.10) = 0.183% kept HA TYR 100 - HG2 PRO 23 27.11 +/- 8.59 2.731% * 0.0428% (0.43 1.0 0.02 0.02) = 0.001% HA THR 41 - HG2 PRO 23 17.22 +/- 2.05 1.419% * 0.0618% (0.62 1.0 0.02 0.02) = 0.001% HA SER 45 - HG2 PRO 23 19.87 +/- 1.89 0.728% * 0.0857% (0.86 1.0 0.02 0.02) = 0.001% HB THR 11 - HG2 PRO 23 19.82 +/- 1.42 0.694% * 0.0579% (0.58 1.0 0.02 0.02) = 0.000% HA PHE 91 - HG2 PRO 23 24.98 +/- 3.56 0.408% * 0.0828% (0.83 1.0 0.02 0.02) = 0.000% HB THR 10 - HG2 PRO 23 16.33 +/- 1.76 1.383% * 0.0213% (0.21 1.0 0.02 0.02) = 0.000% HA ASP- 93 - HG2 PRO 23 25.49 +/- 5.03 0.451% * 0.0428% (0.43 1.0 0.02 0.02) = 0.000% HA MET 96 - HG2 PRO 23 27.77 +/- 6.47 0.498% * 0.0326% (0.33 1.0 0.02 0.02) = 0.000% HA THR 14 - HG2 PRO 23 23.01 +/- 1.54 0.442% * 0.0189% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 1496 (4.52, 1.99, 27.95 ppm): 12 chemical-shift based assignments, quality = 0.333, support = 5.71, residual support = 80.4: O HA PRO 23 - HG3 PRO 23 3.97 +/- 0.00 85.642% * 99.4020% (0.33 10.0 5.71 80.44) = 99.992% kept HA LYS+ 20 - HG3 PRO 23 11.49 +/- 0.32 3.566% * 0.0740% (0.25 1.0 0.02 0.10) = 0.003% HB THR 11 - HG3 PRO 23 19.50 +/- 1.42 0.767% * 0.0934% (0.31 1.0 0.02 0.02) = 0.001% HA THR 62 - HG3 PRO 23 12.58 +/- 1.77 3.680% * 0.0166% (0.06 1.0 0.02 0.02) = 0.001% HA THR 41 - HG3 PRO 23 17.68 +/- 2.07 1.428% * 0.0404% (0.14 1.0 0.02 0.02) = 0.001% HA SER 45 - HG3 PRO 23 19.80 +/- 1.69 0.756% * 0.0697% (0.23 1.0 0.02 0.02) = 0.001% HA TYR 100 - HG3 PRO 23 26.73 +/- 8.31 1.713% * 0.0240% (0.08 1.0 0.02 0.02) = 0.000% HA ASP- 93 - HG3 PRO 23 25.05 +/- 4.93 0.498% * 0.0782% (0.26 1.0 0.02 0.02) = 0.000% HA MET 96 - HG3 PRO 23 27.28 +/- 6.33 0.532% * 0.0653% (0.22 1.0 0.02 0.02) = 0.000% HA PHE 91 - HG3 PRO 23 24.63 +/- 3.42 0.437% * 0.0653% (0.22 1.0 0.02 0.02) = 0.000% HA THR 14 - HG3 PRO 23 22.66 +/- 1.57 0.487% * 0.0443% (0.15 1.0 0.02 0.02) = 0.000% HA ASP- 90 - HG3 PRO 23 23.32 +/- 2.79 0.496% * 0.0269% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 1497 (3.59, 1.99, 27.95 ppm): 4 chemical-shift based assignments, quality = 0.303, support = 3.94, residual support = 20.3: HA ALA 24 - HG3 PRO 23 5.64 +/- 0.29 43.208% * 76.3982% (0.33 1.00 4.31 22.91) = 82.645% kept HA2 GLY 25 - HG3 PRO 23 6.21 +/- 0.75 34.621% * 19.3999% (0.16 1.00 2.25 8.03) = 16.815% kept HA LYS+ 32 - HG3 PRO 23 7.99 +/- 1.68 21.225% * 0.8675% (0.15 1.00 0.11 0.31) = 0.461% kept T HD3 PRO 17 - HG3 PRO 23 20.57 +/- 1.72 0.947% * 3.3343% (0.31 10.00 0.02 0.02) = 0.079% Distance limit 4.32 A violated in 0 structures by 0.68 A, kept. Peak 1498 (0.63, 1.99, 27.95 ppm): 4 chemical-shift based assignments, quality = 0.297, support = 4.87, residual support = 19.3: QB ALA 24 - HG3 PRO 23 6.08 +/- 0.21 17.681% * 92.4698% (0.35 5.53 22.91) = 82.246% kept QD1 LEU 31 - HG3 PRO 23 3.61 +/- 0.77 67.387% * 5.0307% (0.06 1.88 2.86) = 17.054% kept QD1 ILE 48 - HG3 PRO 23 10.43 +/- 1.63 5.462% * 2.4310% (0.09 0.56 0.02) = 0.668% kept QD1 LEU 35 - HG3 PRO 23 7.52 +/- 1.37 9.470% * 0.0686% (0.07 0.02 3.19) = 0.033% Distance limit 4.51 A violated in 0 structures by 0.04 A, kept. Peak 1499 (1.12, 2.21, 27.95 ppm): 9 chemical-shift based assignments, quality = 0.853, support = 0.55, residual support = 0.676: T HB3 LEU 68 - HG2 PRO 23 7.77 +/- 1.03 25.246% * 74.9204% (0.86 10.00 0.55 0.76) = 87.262% kept HB3 LYS+ 20 - HG2 PRO 23 10.92 +/- 0.94 9.190% * 10.4643% (0.96 1.00 0.69 0.10) = 4.436% kept QG2 THR 2 - HG2 PRO 23 9.12 +/- 1.09 17.280% * 5.2060% (0.94 1.00 0.35 0.02) = 4.150% kept HG3 LYS+ 20 - HG2 PRO 23 11.11 +/- 1.65 9.974% * 6.1009% (0.51 1.00 0.77 0.10) = 2.807% kept HG3 LYS+ 32 - HG2 PRO 23 8.69 +/- 1.79 20.599% * 0.6933% (0.21 1.00 0.21 0.31) = 0.659% kept QG2 THR 10 - HG2 PRO 23 12.04 +/- 1.39 7.837% * 1.0764% (0.32 1.00 0.21 0.02) = 0.389% kept HG3 ARG+ 78 - HG2 PRO 23 15.43 +/- 2.17 4.797% * 1.1216% (0.86 1.00 0.08 0.02) = 0.248% kept QG2 THR 14 - HG2 PRO 23 17.39 +/- 1.74 2.390% * 0.2925% (0.93 1.00 0.02 0.02) = 0.032% QG2 THR 11 - HG2 PRO 23 16.55 +/- 1.38 2.687% * 0.1246% (0.40 1.00 0.02 0.02) = 0.015% Distance limit 5.06 A violated in 8 structures by 1.39 A, kept. Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 1500 (0.65, 2.21, 27.95 ppm): 3 chemical-shift based assignments, quality = 0.674, support = 1.95, residual support = 6.98: QD1 LEU 31 - HG2 PRO 23 4.25 +/- 0.89 69.126% * 44.4697% (0.77 1.55 2.86) = 75.358% kept QB ALA 24 - HG2 PRO 23 6.69 +/- 0.18 21.445% * 40.0791% (0.30 3.63 22.91) = 21.071% kept QD1 ILE 48 - HG2 PRO 23 10.62 +/- 1.90 9.428% * 15.4512% (0.89 0.47 0.02) = 3.571% kept Distance limit 4.70 A violated in 0 structures by 0.11 A, kept. Peak 1501 (1.81, 4.04, 51.25 ppm): 8 chemical-shift based assignments, quality = 0.335, support = 2.56, residual support = 2.76: HB2 LEU 35 - HD2 PRO 23 8.48 +/- 1.72 16.188% * 48.3744% (0.39 3.32 3.19) = 48.146% kept HG LEU 35 - HD2 PRO 23 8.68 +/- 1.90 15.941% * 29.9431% (0.39 2.06 3.19) = 29.347% kept HB2 LEU 50 - HD2 PRO 23 8.55 +/- 2.24 17.901% * 11.5646% (0.14 2.29 1.85) = 12.728% kept HG2 LYS+ 32 - HD2 PRO 23 7.89 +/- 2.11 19.839% * 5.5608% (0.18 0.81 0.31) = 6.783% kept QB GLU- 3 - HD2 PRO 23 8.10 +/- 0.46 14.868% * 2.1429% (0.12 0.47 1.25) = 1.959% kept QG2 THR 10 - HD2 PRO 23 10.58 +/- 1.39 7.895% * 1.9570% (0.09 0.55 0.02) = 0.950% kept HB3 MET 46 - HD2 PRO 23 14.30 +/- 1.83 2.548% * 0.3442% (0.46 0.02 0.02) = 0.054% HB3 LYS+ 58 - HD2 PRO 23 12.13 +/- 2.45 4.820% * 0.1131% (0.15 0.02 0.02) = 0.034% Distance limit 4.30 A violated in 6 structures by 1.31 A, kept. Peak 1502 (3.16, 4.04, 51.25 ppm): 2 chemical-shift based assignments, quality = 0.295, support = 6.2, residual support = 112.4: T HB2 TYR 22 - HD2 PRO 23 2.52 +/- 0.47 99.746% * 99.9491% (0.30 10.00 6.20 112.39) = 100.000% kept HB2 PHE 16 - HD2 PRO 23 19.97 +/- 0.81 0.254% * 0.0509% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 1503 (3.18, 3.92, 51.25 ppm): 1 chemical-shift based assignment, quality = 0.482, support = 5.65, residual support = 112.4: T HB2 TYR 22 - HD3 PRO 23 1.64 +/- 0.53 100.000% *100.0000% (0.48 10.00 5.65 112.39) = 100.000% kept Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 1504 (2.33, 3.92, 51.25 ppm): 2 chemical-shift based assignments, quality = 0.316, support = 0.02, residual support = 0.02: HG2 GLU- 60 - HD3 PRO 23 14.21 +/- 1.40 62.753% * 76.5347% (0.35 0.02 0.02) = 84.604% kept HG2 GLN 56 - HD3 PRO 23 17.39 +/- 2.30 37.247% * 23.4653% (0.11 0.02 0.02) = 15.396% kept Distance limit 4.45 A violated in 20 structures by 9.01 A, eliminated. Peak unassigned. Peak 1505 (2.22, 3.92, 51.25 ppm): 7 chemical-shift based assignments, quality = 0.47, support = 5.37, residual support = 80.4: O T HG2 PRO 23 - HD3 PRO 23 2.84 +/- 0.12 89.653% * 99.1150% (0.47 10.0 10.00 5.37 80.44) = 99.987% kept T HG3 GLU- 36 - HD3 PRO 23 11.78 +/- 0.82 1.339% * 0.6229% (0.30 1.0 10.00 0.02 0.02) = 0.009% HG2 GLN 49 - HD3 PRO 23 13.24 +/- 2.01 1.229% * 0.1018% (0.48 1.0 1.00 0.02 0.02) = 0.001% HG2 MET 46 - HD3 PRO 23 14.01 +/- 2.15 1.210% * 0.0540% (0.26 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 3 - HD3 PRO 23 9.57 +/- 1.61 3.107% * 0.0158% (0.08 1.0 1.00 0.02 1.25) = 0.001% QG GLU- 94 - HD3 PRO 23 22.68 +/- 6.87 0.644% * 0.0746% (0.35 1.0 1.00 0.02 0.02) = 0.001% HG2 GLU- 3 - HD3 PRO 23 9.55 +/- 1.29 2.818% * 0.0158% (0.08 1.0 1.00 0.02 1.25) = 0.001% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 1506 (1.97, 3.92, 51.25 ppm): 8 chemical-shift based assignments, quality = 0.421, support = 5.88, residual support = 76.7: O T HG3 PRO 23 - HD3 PRO 23 2.33 +/- 0.13 80.844% * 70.9518% (0.44 10.0 10.00 6.06 80.44) = 94.356% kept T HB3 MET 26 - HD3 PRO 23 6.05 +/- 1.36 13.570% * 24.4183% (0.15 1.0 10.00 2.82 15.59) = 5.451% kept T HB2 LYS+ 33 - HD3 PRO 23 7.99 +/- 1.41 2.982% * 3.7835% (0.49 1.0 10.00 0.10 0.02) = 0.186% kept T HB3 GLU- 36 - HD3 PRO 23 12.53 +/- 0.96 0.587% * 0.7095% (0.44 1.0 10.00 0.02 0.02) = 0.007% HB2 MET 46 - HD3 PRO 23 14.75 +/- 1.92 0.451% * 0.0480% (0.30 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 19 - HD3 PRO 23 12.16 +/- 1.62 1.102% * 0.0176% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 17 - HD3 PRO 23 17.17 +/- 1.77 0.235% * 0.0605% (0.37 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - HD3 PRO 23 26.23 +/- 8.18 0.229% * 0.0107% (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 1507 (1.83, 3.92, 51.25 ppm): 10 chemical-shift based assignments, quality = 0.432, support = 2.95, residual support = 2.29: HB2 LEU 50 - HD3 PRO 23 7.21 +/- 2.40 22.502% * 32.5189% (0.46 3.39 1.85) = 41.104% kept HG LEU 35 - HD3 PRO 23 8.14 +/- 1.96 16.300% * 25.8143% (0.41 3.04 3.19) = 23.636% kept HB2 LEU 35 - HD3 PRO 23 8.14 +/- 1.78 16.019% * 25.5790% (0.41 3.02 3.19) = 23.017% kept HG2 LYS+ 32 - HD3 PRO 23 7.60 +/- 1.61 14.107% * 12.9306% (0.48 1.29 0.31) = 10.247% kept QB LYS+ 32 - HD3 PRO 23 7.78 +/- 1.53 14.116% * 2.1099% (0.20 0.51 0.31) = 1.673% kept QG2 THR 10 - HD3 PRO 23 10.03 +/- 1.31 7.129% * 0.7094% (0.08 0.42 0.02) = 0.284% kept HB3 LYS+ 58 - HD3 PRO 23 10.65 +/- 2.56 5.643% * 0.0469% (0.11 0.02 0.02) = 0.015% HB3 MET 46 - HD3 PRO 23 14.16 +/- 1.52 1.819% * 0.1313% (0.31 0.02 0.02) = 0.013% HB VAL 82 - HD3 PRO 23 16.97 +/- 1.79 1.155% * 0.0835% (0.20 0.02 0.02) = 0.005% HG3 PRO 17 - HD3 PRO 23 17.41 +/- 1.76 1.211% * 0.0762% (0.18 0.02 0.02) = 0.005% Distance limit 4.13 A violated in 6 structures by 0.99 A, kept. Peak 1508 (1.83, 1.99, 27.95 ppm): 10 chemical-shift based assignments, quality = 0.282, support = 0.02, residual support = 1.25: HG2 LYS+ 32 - HG3 PRO 23 7.25 +/- 1.79 20.549% * 6.5867% (0.36 1.00 0.02 0.31) = 23.225% kept HB2 LEU 50 - HG3 PRO 23 8.23 +/- 2.39 18.201% * 6.2864% (0.34 1.00 0.02 1.85) = 19.634% kept T HB3 MET 46 - HG3 PRO 23 15.39 +/- 1.72 1.969% * 42.9902% (0.23 10.00 0.02 0.02) = 14.522% kept HB2 LEU 35 - HG3 PRO 23 9.06 +/- 1.40 13.221% * 5.5508% (0.30 1.00 0.02 3.19) = 12.593% kept HG LEU 35 - HG3 PRO 23 9.12 +/- 1.56 12.638% * 5.5508% (0.30 1.00 0.02 3.19) = 12.037% kept QB LYS+ 32 - HG3 PRO 23 7.75 +/- 1.80 16.675% * 2.7321% (0.15 1.00 0.02 0.31) = 7.817% kept T HG3 PRO 17 - HG3 PRO 23 19.41 +/- 2.02 1.487% * 24.9414% (0.14 10.00 0.02 0.02) = 6.365% kept HB3 LYS+ 58 - HG3 PRO 23 10.69 +/- 3.02 7.922% * 1.5361% (0.08 1.00 0.02 0.02) = 2.088% kept QG2 THR 10 - HG3 PRO 23 11.56 +/- 1.29 6.125% * 1.0935% (0.06 1.00 0.02 0.02) = 1.149% kept HB VAL 82 - HG3 PRO 23 18.55 +/- 1.76 1.214% * 2.7321% (0.15 1.00 0.02 0.02) = 0.569% kept Distance limit 2.91 A violated in 17 structures by 2.64 A, eliminated. Peak unassigned. Peak 1509 (5.25, 1.99, 27.95 ppm): 3 chemical-shift based assignments, quality = 0.36, support = 6.36, residual support = 112.4: T HA TYR 22 - HG3 PRO 23 4.98 +/- 0.19 80.318% * 99.8855% (0.36 10.00 6.36 112.39) = 99.990% kept HA LEU 50 - HG3 PRO 23 9.84 +/- 1.85 16.164% * 0.0309% (0.11 1.00 0.02 1.85) = 0.006% HA ALA 81 - HG3 PRO 23 14.50 +/- 1.42 3.519% * 0.0836% (0.30 1.00 0.02 0.02) = 0.004% Distance limit 4.67 A violated in 0 structures by 0.32 A, kept. Peak 1510 (5.25, 2.21, 27.95 ppm): 3 chemical-shift based assignments, quality = 0.959, support = 6.22, residual support = 112.4: T HA TYR 22 - HG2 PRO 23 4.53 +/- 0.15 88.239% * 99.8855% (0.96 10.00 6.22 112.39) = 99.994% kept HA LEU 50 - HG2 PRO 23 11.01 +/- 1.83 9.002% * 0.0309% (0.30 1.00 0.02 1.85) = 0.003% HA ALA 81 - HG2 PRO 23 14.91 +/- 1.62 2.759% * 0.0836% (0.80 1.00 0.02 0.02) = 0.003% Distance limit 4.55 A violated in 0 structures by 0.05 A, kept. Peak 1511 (5.25, 4.04, 51.25 ppm): 2 chemical-shift based assignments, quality = 0.422, support = 7.42, residual support = 112.4: O T HA TYR 22 - HD2 PRO 23 2.35 +/- 0.19 99.360% * 99.9348% (0.42 10.0 10.00 7.42 112.39) = 100.000% kept HA ALA 81 - HD2 PRO 23 13.48 +/- 1.71 0.640% * 0.0652% (0.28 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 1513 (5.26, 3.92, 51.25 ppm): 2 chemical-shift based assignments, quality = 0.315, support = 6.86, residual support = 112.4: O T HA TYR 22 - HD3 PRO 23 3.07 +/- 0.31 98.459% * 99.9473% (0.31 10.0 10.00 6.86 112.39) = 99.999% kept HA ALA 81 - HD3 PRO 23 13.00 +/- 1.45 1.541% * 0.0527% (0.17 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 1514 (2.19, 3.59, 54.81 ppm): 14 chemical-shift based assignments, quality = 0.511, support = 5.86, residual support = 39.8: T HB2 LEU 68 - HA ALA 24 3.42 +/- 1.13 35.564% * 59.2593% (0.50 10.00 5.56 40.27) = 68.722% kept HG LEU 68 - HA ALA 24 3.35 +/- 1.33 36.185% * 23.3255% (0.55 1.00 7.12 40.27) = 27.523% kept HB2 MET 26 - HA ALA 24 5.69 +/- 0.61 7.928% * 8.2194% (0.55 1.00 2.51 30.96) = 2.125% kept HG2 PRO 23 - HA ALA 24 6.76 +/- 0.21 4.602% * 4.3381% (0.22 1.00 3.26 22.91) = 0.651% kept HG3 GLU- 3 - HA ALA 24 7.24 +/- 1.39 7.754% * 2.4085% (0.57 1.00 0.70 22.40) = 0.609% kept HG2 GLU- 3 - HA ALA 24 6.90 +/- 0.86 5.282% * 2.1268% (0.57 1.00 0.62 22.40) = 0.366% kept HG3 GLU- 19 - HA ALA 24 14.48 +/- 2.08 0.491% * 0.0593% (0.50 1.00 0.02 0.02) = 0.001% QG GLU- 98 - HA ALA 24 25.54 +/- 7.48 0.371% * 0.0459% (0.38 1.00 0.02 0.02) = 0.001% HG3 GLU- 36 - HA ALA 24 16.75 +/- 0.82 0.296% * 0.0568% (0.48 1.00 0.02 0.02) = 0.001% QG GLU- 101 - HA ALA 24 26.47 +/- 8.55 0.252% * 0.0515% (0.43 1.00 0.02 0.02) = 0.000% QG GLU- 89 - HA ALA 24 21.11 +/- 1.81 0.146% * 0.0655% (0.55 1.00 0.02 0.02) = 0.000% HB2 GLU- 36 - HA ALA 24 16.81 +/- 1.50 0.276% * 0.0197% (0.17 1.00 0.02 0.02) = 0.000% HG2 GLN 49 - HA ALA 24 15.75 +/- 1.02 0.351% * 0.0140% (0.12 1.00 0.02 0.02) = 0.000% HB ILE 48 - HA ALA 24 14.24 +/- 1.13 0.502% * 0.0096% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.03 A, kept. Peak 1515 (1.89, 3.59, 54.81 ppm): 10 chemical-shift based assignments, quality = 0.266, support = 2.56, residual support = 21.0: HB2 LYS+ 69 - HA ALA 24 5.15 +/- 0.76 63.601% * 91.3208% (0.27 2.57 21.05) = 99.542% kept HB2 LYS+ 66 - HA ALA 24 9.87 +/- 1.09 10.349% * 0.5951% (0.22 0.02 0.02) = 0.106% kept QB GLU- 101 - HA ALA 24 26.43 +/- 8.46 2.845% * 1.5821% (0.59 0.02 0.02) = 0.077% HB3 LYS+ 33 - HA ALA 24 13.21 +/- 1.24 4.171% * 0.9617% (0.36 0.02 0.02) = 0.069% HB2 LYS+ 58 - HA ALA 24 10.78 +/- 1.78 9.146% * 0.3138% (0.12 0.02 0.02) = 0.049% QB GLU- 60 - HA ALA 24 13.94 +/- 0.89 3.778% * 0.6519% (0.24 0.02 0.02) = 0.042% HB VAL 39 - HA ALA 24 18.22 +/- 1.94 1.662% * 1.4220% (0.53 0.02 0.02) = 0.041% QB GLU- 98 - HA ALA 24 25.05 +/- 6.95 1.757% * 1.2118% (0.45 0.02 0.02) = 0.036% QB GLU- 89 - HA ALA 24 21.78 +/- 1.97 0.966% * 1.4999% (0.56 0.02 0.02) = 0.025% QB GLU- 94 - HA ALA 24 24.58 +/- 6.77 1.725% * 0.4409% (0.17 0.02 0.02) = 0.013% Distance limit 4.74 A violated in 2 structures by 0.53 A, kept. Peak 1516 (1.12, 3.59, 54.81 ppm): 9 chemical-shift based assignments, quality = 0.535, support = 6.81, residual support = 38.4: T HB3 LEU 68 - HA ALA 24 3.46 +/- 0.92 51.340% * 93.0707% (0.53 10.00 7.09 40.27) = 95.105% kept QG2 THR 2 - HA ALA 24 4.73 +/- 1.70 39.021% * 6.2697% (0.58 1.00 1.23 1.33) = 4.870% kept T HG3 LYS+ 32 - HA ALA 24 12.28 +/- 1.84 3.635% * 0.2310% (0.13 10.00 0.02 0.02) = 0.017% HB3 LYS+ 20 - HA ALA 24 11.93 +/- 1.03 1.325% * 0.1035% (0.59 1.00 0.02 0.02) = 0.003% HG3 ARG+ 78 - HA ALA 24 13.47 +/- 2.05 1.434% * 0.0931% (0.53 1.00 0.02 0.02) = 0.003% HG3 LYS+ 20 - HA ALA 24 12.35 +/- 1.30 1.275% * 0.0546% (0.31 1.00 0.02 0.02) = 0.001% QG2 THR 14 - HA ALA 24 17.90 +/- 1.85 0.420% * 0.1002% (0.57 1.00 0.02 0.02) = 0.001% QG2 THR 10 - HA ALA 24 12.33 +/- 0.95 1.133% * 0.0345% (0.20 1.00 0.02 0.02) = 0.001% QG2 THR 11 - HA ALA 24 17.20 +/- 1.10 0.416% * 0.0427% (0.24 1.00 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 1517 (0.85, 3.59, 54.81 ppm): 11 chemical-shift based assignments, quality = 0.56, support = 6.59, residual support = 39.9: QD1 LEU 68 - HA ALA 24 2.64 +/- 0.87 66.827% * 94.0216% (0.56 6.64 40.27) = 99.194% kept QD1 LEU 50 - HA ALA 24 5.80 +/- 0.77 12.268% * 3.8723% (0.36 0.43 0.02) = 0.750% kept QD1 LEU 7 - HA ALA 24 5.85 +/- 1.19 10.403% * 0.1123% (0.22 0.02 0.02) = 0.018% QG2 ILE 79 - HA ALA 24 9.71 +/- 1.22 2.742% * 0.2056% (0.41 0.02 0.02) = 0.009% HG LEU 71 - HA ALA 24 8.67 +/- 0.86 3.020% * 0.1575% (0.31 0.02 0.41) = 0.008% QD1 ILE 9 - HA ALA 24 12.90 +/- 1.73 1.440% * 0.2967% (0.59 0.02 0.02) = 0.007% QG2 ILE 9 - HA ALA 24 12.93 +/- 1.61 1.366% * 0.2831% (0.56 0.02 0.02) = 0.006% QD2 LEU 37 - HA ALA 24 14.57 +/- 1.83 0.795% * 0.2684% (0.53 0.02 0.02) = 0.003% QG2 VAL 39 - HA ALA 24 16.28 +/- 1.68 0.511% * 0.2763% (0.55 0.02 0.02) = 0.002% QG1 VAL 84 - HA ALA 24 19.46 +/- 1.32 0.293% * 0.2889% (0.57 0.02 0.02) = 0.001% QG2 VAL 84 - HA ALA 24 18.10 +/- 1.23 0.335% * 0.2173% (0.43 0.02 0.02) = 0.001% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 1518 (1.38, 0.62, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1519 (1.54, 0.62, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1520 (1.79, 0.62, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1521 (1.88, 0.62, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1522 (2.19, 0.62, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1523 (2.87, 0.62, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1524 (4.23, 0.62, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1525 (4.35, 0.62, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1526 (4.54, 0.62, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1527 (4.35, 4.08, 45.10 ppm): 10 chemical-shift based assignments, quality = 0.497, support = 4.24, residual support = 18.5: HB2 SER 67 - HA1 GLY 25 3.74 +/- 1.11 45.893% * 63.4569% (0.51 4.93 18.66) = 78.394% kept HA LYS+ 69 - HA1 GLY 25 4.27 +/- 0.93 34.289% * 20.5498% (0.45 1.84 20.30) = 18.968% kept HA VAL 4 - HA1 GLY 25 6.99 +/- 0.36 5.812% * 9.6790% (0.25 1.53 4.43) = 1.514% kept HA LYS+ 66 - HA1 GLY 25 6.99 +/- 1.23 7.397% * 5.4967% (0.49 0.45 0.02) = 1.095% kept HA ALA 65 - HA1 GLY 25 10.94 +/- 1.05 1.526% * 0.3057% (0.61 0.02 0.02) = 0.013% HA ASN 29 - HA1 GLY 25 11.92 +/- 0.95 1.142% * 0.2675% (0.53 0.02 0.02) = 0.008% HA ASP- 75 - HA1 GLY 25 10.54 +/- 1.19 1.904% * 0.0952% (0.19 0.02 0.02) = 0.005% HA LYS+ 58 - HA1 GLY 25 12.33 +/- 2.80 1.432% * 0.0476% (0.09 0.02 0.02) = 0.002% HA ASP- 55 - HA1 GLY 25 16.77 +/- 2.05 0.468% * 0.0476% (0.09 0.02 0.02) = 0.001% HA SER 95 - HA1 GLY 25 29.34 +/- 7.05 0.136% * 0.0540% (0.11 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 1528 (4.36, 3.56, 45.10 ppm): 8 chemical-shift based assignments, quality = 0.537, support = 4.13, residual support = 18.5: HB2 SER 67 - HA2 GLY 25 3.45 +/- 1.46 47.455% * 67.9793% (0.59 4.53 18.66) = 83.012% kept HA LYS+ 69 - HA2 GLY 25 4.34 +/- 1.10 33.060% * 16.6184% (0.27 2.45 20.30) = 14.138% kept HA VAL 4 - HA2 GLY 25 7.04 +/- 0.55 7.313% * 11.1767% (0.41 1.07 4.43) = 2.103% kept HA LYS+ 66 - HA2 GLY 25 6.76 +/- 1.05 7.853% * 3.5849% (0.31 0.45 0.02) = 0.724% kept HA ALA 65 - HA2 GLY 25 10.68 +/- 1.05 1.730% * 0.2864% (0.56 0.02 0.02) = 0.013% HA ASN 29 - HA2 GLY 25 11.52 +/- 1.05 1.335% * 0.1836% (0.36 0.02 0.02) = 0.006% HA LYS+ 58 - HA2 GLY 25 12.07 +/- 3.13 1.083% * 0.1033% (0.20 0.02 0.02) = 0.003% HA ARG+ 110 - HA2 GLY 25 43.37 +/-15.99 0.170% * 0.0674% (0.13 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.02 A, kept. Peak 1529 (4.64, 4.08, 45.10 ppm): 6 chemical-shift based assignments, quality = 0.348, support = 3.57, residual support = 18.6: HA SER 67 - HA1 GLY 25 5.20 +/- 1.04 88.494% * 96.3973% (0.35 3.57 18.66) = 99.911% kept HA LEU 61 - HA1 GLY 25 14.90 +/- 1.74 5.030% * 0.5396% (0.35 0.02 0.02) = 0.032% HA PRO 17 - HA1 GLY 25 20.29 +/- 2.07 1.908% * 0.9530% (0.62 0.02 0.02) = 0.021% HA ARG+ 47 - HA1 GLY 25 19.72 +/- 1.35 1.848% * 0.7631% (0.49 0.02 0.02) = 0.017% HA ASP- 15 - HA1 GLY 25 25.78 +/- 2.36 0.935% * 0.9197% (0.59 0.02 0.02) = 0.010% HA THR 42 - HA1 GLY 25 20.83 +/- 1.53 1.785% * 0.4273% (0.28 0.02 0.02) = 0.009% Distance limit 4.89 A violated in 2 structures by 0.60 A, kept. Peak 1530 (4.65, 3.56, 45.10 ppm): 6 chemical-shift based assignments, quality = 0.475, support = 3.44, residual support = 18.7: HA SER 67 - HA2 GLY 25 4.89 +/- 1.34 88.748% * 97.3609% (0.48 3.45 18.66) = 99.930% kept HA LEU 61 - HA2 GLY 25 14.57 +/- 2.23 4.880% * 0.5652% (0.48 0.02 0.02) = 0.032% HA ARG+ 47 - HA2 GLY 25 19.20 +/- 1.54 1.871% * 0.6812% (0.57 0.02 0.02) = 0.015% HA PRO 17 - HA2 GLY 25 20.13 +/- 2.17 1.868% * 0.6516% (0.55 0.02 0.02) = 0.014% HA ASP- 15 - HA2 GLY 25 25.56 +/- 2.51 0.956% * 0.5652% (0.48 0.02 0.02) = 0.006% HA THR 42 - HA2 GLY 25 20.37 +/- 2.03 1.677% * 0.1760% (0.15 0.02 0.02) = 0.003% Distance limit 5.16 A violated in 2 structures by 0.48 A, kept. Peak 1531 (6.93, 4.04, 51.25 ppm): 3 chemical-shift based assignments, quality = 0.487, support = 6.34, residual support = 112.4: QD TYR 22 - HD2 PRO 23 2.97 +/- 0.46 96.552% * 99.5063% (0.49 6.34 112.39) = 99.990% kept QD TYR 77 - HD2 PRO 23 10.47 +/- 1.06 2.969% * 0.3031% (0.47 0.02 0.02) = 0.009% HD22 ASN 88 - HD2 PRO 23 20.00 +/- 2.88 0.479% * 0.1905% (0.30 0.02 0.02) = 0.001% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 1533 (6.94, 3.92, 51.25 ppm): 3 chemical-shift based assignments, quality = 0.449, support = 5.78, residual support = 112.4: QD TYR 22 - HD3 PRO 23 3.16 +/- 0.54 93.841% * 99.4905% (0.45 5.78 112.39) = 99.977% kept QD TYR 77 - HD3 PRO 23 9.24 +/- 1.28 5.591% * 0.3695% (0.48 0.02 0.02) = 0.022% HD22 ASN 88 - HD3 PRO 23 19.72 +/- 2.66 0.567% * 0.1399% (0.18 0.02 0.02) = 0.001% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 1534 (7.41, 1.99, 27.95 ppm): 4 chemical-shift based assignments, quality = 0.341, support = 6.01, residual support = 15.6: HN MET 26 - HG3 PRO 23 3.94 +/- 0.64 87.488% * 99.5356% (0.34 6.02 15.59) = 99.988% kept HN LYS+ 66 - HG3 PRO 23 9.23 +/- 1.47 9.961% * 0.0540% (0.06 0.02 0.02) = 0.006% HE21 GLN 49 - HG3 PRO 23 15.60 +/- 2.23 2.085% * 0.1841% (0.19 0.02 0.02) = 0.004% HZ2 TRP 117 - HG3 PRO 23 61.26 +/-19.84 0.465% * 0.2263% (0.23 0.02 0.02) = 0.001% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 1535 (8.00, 1.99, 27.95 ppm): 4 chemical-shift based assignments, quality = 0.348, support = 5.4, residual support = 22.9: HN ALA 24 - HG3 PRO 23 5.07 +/- 0.37 83.475% * 99.2329% (0.35 5.40 22.91) = 99.934% kept HN ALA 65 - HG3 PRO 23 10.41 +/- 1.67 13.513% * 0.3674% (0.35 0.02 0.02) = 0.060% HN LYS+ 109 - HG3 PRO 23 38.17 +/-14.77 1.082% * 0.3048% (0.29 0.02 0.02) = 0.004% HD21 ASN 12 - HG3 PRO 23 20.27 +/- 2.98 1.930% * 0.0949% (0.09 0.02 0.02) = 0.002% Distance limit 5.21 A violated in 0 structures by 0.07 A, kept. Peak 1536 (7.41, 2.21, 27.95 ppm): 4 chemical-shift based assignments, quality = 0.909, support = 2.46, residual support = 15.6: HN MET 26 - HG2 PRO 23 4.99 +/- 0.44 84.801% * 98.8742% (0.91 2.46 15.59) = 99.961% kept HN LYS+ 66 - HG2 PRO 23 10.45 +/- 1.71 11.520% * 0.1309% (0.15 0.02 0.02) = 0.018% HE21 GLN 49 - HG2 PRO 23 16.55 +/- 2.28 2.807% * 0.4463% (0.51 0.02 0.02) = 0.015% HZ2 TRP 117 - HG2 PRO 23 61.34 +/-20.00 0.873% * 0.5487% (0.62 0.02 0.02) = 0.006% Distance limit 5.08 A violated in 0 structures by 0.13 A, kept. Peak 1537 (4.78, 0.62, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1538 (6.44, 0.62, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1539 (6.71, 0.62, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1540 (7.42, 0.62, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1541 (7.99, 0.62, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1542 (8.12, 0.62, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1543 (8.45, 0.62, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1544 (8.86, 0.62, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1545 (6.43, 3.59, 54.81 ppm): 1 chemical-shift based assignment, quality = 0.432, support = 2.31, residual support = 41.9: T QE TYR 5 - HA ALA 24 2.48 +/- 0.29 100.000% *100.0000% (0.43 10.00 2.31 41.86) = 100.000% kept Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 1546 (6.72, 3.59, 54.81 ppm): 2 chemical-shift based assignments, quality = 0.562, support = 2.96, residual support = 41.9: T QD TYR 5 - HA ALA 24 2.17 +/- 0.37 99.309% * 99.8965% (0.56 10.00 2.96 41.86) = 99.999% kept QD PHE 51 - HA ALA 24 11.94 +/- 0.82 0.691% * 0.1035% (0.58 1.00 0.02 0.02) = 0.001% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 1547 (7.42, 3.59, 54.81 ppm): 3 chemical-shift based assignments, quality = 0.583, support = 4.81, residual support = 31.0: HN MET 26 - HA ALA 24 4.01 +/- 0.29 98.329% * 99.4375% (0.58 4.81 30.96) = 99.996% kept HE21 GLN 49 - HA ALA 24 17.01 +/- 1.42 1.450% * 0.2560% (0.36 0.02 0.02) = 0.004% HZ2 TRP 117 - HA ALA 24 62.33 +/-20.59 0.221% * 0.3065% (0.43 0.02 0.02) = 0.001% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 1548 (8.00, 3.59, 54.81 ppm): 4 chemical-shift based assignments, quality = 0.589, support = 3.76, residual support = 14.2: O HN ALA 24 - HA ALA 24 2.88 +/- 0.08 98.354% * 99.7998% (0.59 10.0 3.76 14.24) = 99.999% kept HN ALA 65 - HA ALA 24 12.83 +/- 0.97 1.180% * 0.0929% (0.55 1.0 0.02 0.02) = 0.001% HN LYS+ 109 - HA ALA 24 39.70 +/-14.64 0.224% * 0.0873% (0.52 1.0 0.02 0.02) = 0.000% HD21 ASN 12 - HA ALA 24 22.45 +/- 2.39 0.242% * 0.0199% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 1549 (8.12, 3.59, 54.81 ppm): 7 chemical-shift based assignments, quality = 0.589, support = 5.01, residual support = 21.6: O HN GLY 25 - HA ALA 24 2.56 +/- 0.27 94.273% * 99.6818% (0.59 10.0 5.01 21.56) = 99.997% kept HN THR 2 - HA ALA 24 8.46 +/- 1.42 3.970% * 0.0490% (0.29 1.0 0.02 1.33) = 0.002% HN GLU- 8 - HA ALA 24 11.73 +/- 0.70 1.084% * 0.0902% (0.53 1.0 0.02 0.02) = 0.001% HN TYR 100 - HA ALA 24 28.12 +/- 8.73 0.312% * 0.0730% (0.43 1.0 0.02 0.02) = 0.000% HN THR 106 - HA ALA 24 34.64 +/-12.29 0.248% * 0.0251% (0.15 1.0 0.02 0.02) = 0.000% HN LYS+ 119 - HA ALA 24 65.03 +/-19.95 0.051% * 0.0610% (0.36 1.0 0.02 0.02) = 0.000% HN ALA 116 - HA ALA 24 57.65 +/-18.88 0.062% * 0.0199% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 1550 (8.46, 3.59, 54.81 ppm): 3 chemical-shift based assignments, quality = 0.496, support = 8.0, residual support = 21.1: HN LYS+ 69 - HA ALA 24 3.99 +/- 0.76 98.935% * 99.4967% (0.50 8.00 21.05) = 99.997% kept HN ASP- 15 - HA ALA 24 23.44 +/- 1.88 0.611% * 0.2161% (0.43 0.02 0.02) = 0.001% HN GLU- 89 - HA ALA 24 25.78 +/- 2.03 0.454% * 0.2872% (0.57 0.02 0.02) = 0.001% Distance limit 4.37 A violated in 0 structures by 0.16 A, kept. Peak 1551 (8.86, 3.59, 54.81 ppm): 3 chemical-shift based assignments, quality = 0.593, support = 4.48, residual support = 41.9: HN TYR 5 - HA ALA 24 3.87 +/- 0.50 95.656% * 99.5006% (0.59 4.48 41.86) = 99.989% kept HN MET 18 - HA ALA 24 15.62 +/- 1.36 1.990% * 0.4112% (0.55 0.02 0.02) = 0.009% HN THR 62 - HA ALA 24 14.59 +/- 1.24 2.354% * 0.0882% (0.12 0.02 0.02) = 0.002% Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 1552 (7.42, 4.08, 45.10 ppm): 3 chemical-shift based assignments, quality = 0.603, support = 5.46, residual support = 38.0: O HN MET 26 - HA1 GLY 25 3.29 +/- 0.23 99.251% * 99.8642% (0.60 10.0 5.46 37.97) = 100.000% kept HE21 GLN 49 - HA1 GLY 25 18.26 +/- 1.90 0.644% * 0.0618% (0.37 1.0 0.02 0.02) = 0.000% HZ2 TRP 117 - HA1 GLY 25 62.76 +/-20.46 0.105% * 0.0740% (0.45 1.0 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 1553 (8.13, 4.08, 45.10 ppm): 8 chemical-shift based assignments, quality = 0.582, support = 3.99, residual support = 18.2: O HN GLY 25 - HA1 GLY 25 2.76 +/- 0.24 93.650% * 99.6789% (0.58 10.0 3.99 18.23) = 99.998% kept HN THR 2 - HA1 GLY 25 9.08 +/- 2.13 5.067% * 0.0263% (0.15 1.0 0.02 0.40) = 0.001% HN GLU- 8 - HA1 GLY 25 15.40 +/- 1.13 0.601% * 0.0682% (0.40 1.0 0.02 0.02) = 0.000% HN TYR 100 - HA1 GLY 25 29.36 +/- 8.55 0.244% * 0.0997% (0.58 1.0 0.02 0.02) = 0.000% HN TYR 107 - HA1 GLY 25 37.31 +/-13.47 0.230% * 0.0185% (0.11 1.0 0.02 0.02) = 0.000% HN ALA 116 - HA1 GLY 25 58.13 +/-18.93 0.076% * 0.0433% (0.25 1.0 0.02 0.02) = 0.000% HN LYS+ 119 - HA1 GLY 25 65.51 +/-19.86 0.060% * 0.0359% (0.21 1.0 0.02 0.02) = 0.000% HN SER 113 - HA1 GLY 25 50.29 +/-16.93 0.073% * 0.0293% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 1554 (8.45, 4.08, 45.10 ppm): 3 chemical-shift based assignments, quality = 0.61, support = 3.43, residual support = 20.3: HN LYS+ 69 - HA1 GLY 25 2.69 +/- 0.89 99.647% * 99.0031% (0.61 3.43 20.30) = 99.998% kept HN ASP- 15 - HA1 GLY 25 26.43 +/- 2.18 0.211% * 0.5514% (0.58 0.02 0.02) = 0.001% HN GLU- 89 - HA1 GLY 25 28.16 +/- 2.17 0.142% * 0.4455% (0.47 0.02 0.02) = 0.001% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 1555 (7.42, 3.56, 45.10 ppm): 3 chemical-shift based assignments, quality = 0.582, support = 4.97, residual support = 38.0: O HN MET 26 - HA2 GLY 25 3.36 +/- 0.16 99.142% * 99.8642% (0.58 10.0 4.97 37.97) = 99.999% kept HE21 GLN 49 - HA2 GLY 25 17.82 +/- 2.21 0.767% * 0.0618% (0.36 1.0 0.02 0.02) = 0.000% HZ2 TRP 117 - HA2 GLY 25 62.75 +/-20.52 0.091% * 0.0740% (0.43 1.0 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 1556 (8.13, 3.56, 45.10 ppm): 8 chemical-shift based assignments, quality = 0.562, support = 3.23, residual support = 18.2: O HN GLY 25 - HA2 GLY 25 2.54 +/- 0.26 96.005% * 99.6789% (0.56 10.0 3.23 18.23) = 99.999% kept HN THR 2 - HA2 GLY 25 9.56 +/- 1.92 3.097% * 0.0263% (0.15 1.0 0.02 0.40) = 0.001% HN GLU- 8 - HA2 GLY 25 15.22 +/- 1.30 0.498% * 0.0682% (0.38 1.0 0.02 0.02) = 0.000% HN TYR 100 - HA2 GLY 25 29.12 +/- 8.78 0.158% * 0.0997% (0.56 1.0 0.02 0.02) = 0.000% HN TYR 107 - HA2 GLY 25 37.15 +/-13.61 0.129% * 0.0185% (0.10 1.0 0.02 0.02) = 0.000% HN ALA 116 - HA2 GLY 25 58.10 +/-19.04 0.041% * 0.0433% (0.24 1.0 0.02 0.02) = 0.000% HN SER 113 - HA2 GLY 25 50.20 +/-17.14 0.043% * 0.0293% (0.17 1.0 0.02 0.02) = 0.000% HN LYS+ 119 - HA2 GLY 25 65.51 +/-19.88 0.030% * 0.0359% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 1557 (8.45, 3.56, 45.10 ppm): 5 chemical-shift based assignments, quality = 0.562, support = 4.27, residual support = 20.3: HN LYS+ 69 - HA2 GLY 25 2.59 +/- 1.10 99.033% * 99.0682% (0.56 4.27 20.30) = 99.997% kept HN ASP- 15 - HA2 GLY 25 26.20 +/- 2.30 0.340% * 0.4865% (0.59 0.02 0.02) = 0.002% HN GLU- 89 - HA2 GLY 25 27.75 +/- 2.58 0.180% * 0.2389% (0.29 0.02 0.02) = 0.000% HN ALA 13 - HA2 GLY 25 24.96 +/- 1.79 0.303% * 0.1093% (0.13 0.02 0.02) = 0.000% HN SER 95 - HA2 GLY 25 28.54 +/- 7.09 0.144% * 0.0971% (0.12 0.02 0.02) = 0.000% Distance limit 4.90 A violated in 0 structures by 0.03 A, kept. Peak 1558 (3.92, 2.95, 31.84 ppm): 8 chemical-shift based assignments, quality = 0.886, support = 4.92, residual support = 70.0: HB3 SER 27 - HG2 MET 26 4.58 +/- 1.51 45.925% * 65.2998% (0.86 5.92 95.27) = 68.239% kept HD3 PRO 23 - HG2 MET 26 5.08 +/- 0.99 40.969% * 34.0407% (0.95 2.77 15.59) = 31.735% kept HA LYS+ 33 - HG2 MET 26 10.56 +/- 2.33 7.034% * 0.0634% (0.25 0.02 0.02) = 0.010% HA2 GLY 76 - HG2 MET 26 15.42 +/- 1.64 1.602% * 0.2492% (0.97 0.02 0.02) = 0.009% HA VAL 38 - HG2 MET 26 15.20 +/- 2.54 1.330% * 0.0785% (0.30 0.02 0.02) = 0.002% HA GLU- 36 - HG2 MET 26 14.06 +/- 2.60 2.334% * 0.0445% (0.17 0.02 0.02) = 0.002% QA GLY 86 - HG2 MET 26 23.45 +/- 2.88 0.384% * 0.1846% (0.72 0.02 0.02) = 0.002% QA GLY 87 - HG2 MET 26 22.67 +/- 2.36 0.421% * 0.0392% (0.15 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 1559 (3.90, 2.00, 35.07 ppm): 10 chemical-shift based assignments, quality = 0.345, support = 4.0, residual support = 52.9: HB3 SER 27 - HB3 MET 26 5.11 +/- 0.85 33.520% * 36.6381% (0.51 1.00 5.52 95.27) = 46.678% kept T HD3 PRO 23 - HB3 MET 26 6.05 +/- 1.36 24.080% * 50.8124% (0.19 10.00 2.82 15.59) = 46.506% kept HB3 SER 67 - HB3 MET 26 5.66 +/- 1.30 27.853% * 4.4642% (0.24 1.00 1.43 7.87) = 4.726% kept HA LEU 68 - HB3 MET 26 8.75 +/- 1.10 7.186% * 7.5160% (0.31 1.00 1.83 39.84) = 2.053% kept HA LYS+ 33 - HB3 MET 26 12.00 +/- 1.95 3.773% * 0.1729% (0.66 1.00 0.02 0.02) = 0.025% HA VAL 38 - HB3 MET 26 16.51 +/- 2.47 1.079% * 0.1791% (0.69 1.00 0.02 0.02) = 0.007% HA2 GLY 76 - HB3 MET 26 16.12 +/- 1.76 1.020% * 0.0564% (0.22 1.00 0.02 0.02) = 0.002% HB3 SER 45 - HB3 MET 26 23.28 +/- 2.70 0.371% * 0.0819% (0.31 1.00 0.02 0.02) = 0.001% HA VAL 39 - HB3 MET 26 18.46 +/- 2.97 0.876% * 0.0282% (0.11 1.00 0.02 0.02) = 0.001% HA1 GLY 108 - HB3 MET 26 39.12 +/-14.32 0.243% * 0.0508% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 4.90 A violated in 0 structures by 0.03 A, kept. Peak 1560 (7.42, 2.00, 35.07 ppm): 3 chemical-shift based assignments, quality = 0.686, support = 7.11, residual support = 174.9: O HN MET 26 - HB3 MET 26 3.18 +/- 0.40 99.240% * 99.8642% (0.69 10.0 7.11 174.85) = 100.000% kept HE21 GLN 49 - HB3 MET 26 18.77 +/- 1.90 0.672% * 0.0618% (0.42 1.0 0.02 0.02) = 0.000% HZ2 TRP 117 - HB3 MET 26 62.26 +/-19.92 0.089% * 0.0740% (0.51 1.0 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.02 A, kept. Peak 1561 (8.94, 2.00, 35.07 ppm): 2 chemical-shift based assignments, quality = 0.508, support = 6.19, residual support = 95.3: HN SER 27 - HB3 MET 26 3.22 +/- 0.69 96.002% * 99.8629% (0.51 6.19 95.27) = 99.994% kept HN LEU 7 - HB3 MET 26 12.48 +/- 1.57 3.998% * 0.1371% (0.22 0.02 0.02) = 0.006% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 1562 (7.41, 2.95, 31.84 ppm): 4 chemical-shift based assignments, quality = 0.789, support = 7.07, residual support = 174.7: HN MET 26 - HG2 MET 26 3.42 +/- 0.89 87.167% * 99.0230% (0.79 7.08 174.85) = 99.908% kept HN LYS+ 66 - HG2 MET 26 9.16 +/- 1.14 10.996% * 0.7010% (0.27 0.14 0.02) = 0.089% HE21 GLN 49 - HG2 MET 26 17.22 +/- 1.95 1.629% * 0.1192% (0.34 0.02 0.02) = 0.002% HZ2 TRP 117 - HG2 MET 26 61.67 +/-19.62 0.208% * 0.1567% (0.44 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.02 A, kept. Peak 1563 (8.17, 2.95, 31.84 ppm): 10 chemical-shift based assignments, quality = 0.599, support = 2.68, residual support = 4.57: HN LEU 31 - HG2 MET 26 5.22 +/- 1.78 75.004% * 82.5292% (0.60 2.74 4.69) = 97.348% kept HN GLY 64 - HG2 MET 26 10.29 +/- 1.19 13.745% * 11.6214% (0.64 0.36 0.02) = 2.512% kept HN LYS+ 99 - HG2 MET 26 27.76 +/- 7.45 2.735% * 0.9583% (0.95 0.02 0.02) = 0.041% HN GLY 108 - HG2 MET 26 37.90 +/-12.93 1.792% * 0.9583% (0.95 0.02 0.02) = 0.027% HN MET 96 - HG2 MET 26 27.86 +/- 6.56 1.432% * 0.9167% (0.91 0.02 0.02) = 0.021% HN TYR 107 - HG2 MET 26 36.03 +/-12.36 1.534% * 0.7211% (0.72 0.02 0.02) = 0.017% HN GLY 86 - HG2 MET 26 24.47 +/- 2.66 1.049% * 0.6424% (0.64 0.02 0.02) = 0.011% HN GLY 87 - HG2 MET 26 25.03 +/- 2.38 0.966% * 0.6821% (0.68 0.02 0.02) = 0.010% HN SER 113 - HG2 MET 26 48.86 +/-16.52 0.765% * 0.5622% (0.56 0.02 0.02) = 0.007% HN ALA 116 - HG2 MET 26 56.86 +/-18.69 0.978% * 0.4082% (0.41 0.02 0.02) = 0.006% Distance limit 4.26 A violated in 7 structures by 1.24 A, kept. Peak 1564 (8.95, 2.95, 31.84 ppm): 2 chemical-shift based assignments, quality = 0.933, support = 7.13, residual support = 95.3: HN SER 27 - HG2 MET 26 2.66 +/- 1.03 96.957% * 99.9599% (0.93 7.13 95.27) = 99.999% kept HN LEU 7 - HG2 MET 26 11.70 +/- 1.22 3.043% * 0.0401% (0.13 0.02 0.02) = 0.001% Distance limit 4.06 A violated in 0 structures by 0.03 A, kept. Peak 1565 (7.42, 2.42, 31.84 ppm): 3 chemical-shift based assignments, quality = 0.935, support = 7.13, residual support = 174.8: HN MET 26 - HG3 MET 26 3.79 +/- 0.88 98.086% * 99.6202% (0.94 7.13 174.85) = 99.997% kept HE21 GLN 49 - HG3 MET 26 18.22 +/- 1.92 1.705% * 0.1728% (0.58 0.02 0.02) = 0.003% HZ2 TRP 117 - HG3 MET 26 61.83 +/-19.82 0.209% * 0.2069% (0.69 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.02 A, kept. Peak 1566 (8.17, 2.42, 31.84 ppm): 10 chemical-shift based assignments, quality = 0.578, support = 0.74, residual support = 4.63: HN LEU 31 - HG3 MET 26 5.96 +/- 1.96 70.026% * 77.6746% (0.58 0.75 4.69) = 98.690% kept HN GLY 64 - HG3 MET 26 10.62 +/- 1.26 16.436% * 2.2092% (0.62 0.02 0.02) = 0.659% kept HN LYS+ 99 - HG3 MET 26 28.56 +/- 7.70 2.659% * 3.2957% (0.92 0.02 0.02) = 0.159% kept HN GLY 108 - HG3 MET 26 38.24 +/-13.26 2.322% * 3.2957% (0.92 0.02 0.02) = 0.139% kept HN TYR 107 - HG3 MET 26 36.40 +/-12.70 2.023% * 2.4798% (0.69 0.02 0.02) = 0.091% HN MET 96 - HG3 MET 26 28.75 +/- 6.66 1.484% * 3.1525% (0.88 0.02 0.02) = 0.085% HN GLY 86 - HG3 MET 26 25.39 +/- 2.98 1.228% * 2.2092% (0.62 0.02 0.02) = 0.049% HN GLY 87 - HG3 MET 26 25.95 +/- 2.61 1.139% * 2.3458% (0.66 0.02 0.02) = 0.048% HN SER 113 - HG3 MET 26 49.11 +/-16.77 1.180% * 1.9334% (0.54 0.02 0.02) = 0.041% HN ALA 116 - HG3 MET 26 57.06 +/-18.92 1.503% * 1.4040% (0.39 0.02 0.02) = 0.038% Distance limit 4.46 A violated in 10 structures by 1.70 A, kept. Peak 1567 (8.95, 2.42, 31.84 ppm): 2 chemical-shift based assignments, quality = 0.903, support = 6.22, residual support = 95.3: HN SER 27 - HG3 MET 26 3.05 +/- 0.82 97.756% * 99.9540% (0.90 6.22 95.27) = 99.999% kept HN LEU 7 - HG3 MET 26 12.78 +/- 1.29 2.244% * 0.0460% (0.13 0.02 0.02) = 0.001% Distance limit 3.93 A violated in 0 structures by 0.04 A, kept. Peak 1568 (7.42, 2.19, 35.07 ppm): 3 chemical-shift based assignments, quality = 0.686, support = 7.27, residual support = 174.9: O HN MET 26 - HB2 MET 26 2.49 +/- 0.46 99.507% * 99.8642% (0.69 10.0 7.27 174.85) = 100.000% kept HE21 GLN 49 - HB2 MET 26 17.72 +/- 1.79 0.449% * 0.0618% (0.42 1.0 0.02 0.02) = 0.000% HZ2 TRP 117 - HB2 MET 26 62.07 +/-19.84 0.044% * 0.0740% (0.51 1.0 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 1569 (8.95, 2.19, 35.07 ppm): 2 chemical-shift based assignments, quality = 0.662, support = 6.11, residual support = 95.3: HN SER 27 - HB2 MET 26 2.63 +/- 0.89 95.469% * 99.9532% (0.66 6.11 95.27) = 99.998% kept HN LEU 7 - HB2 MET 26 11.54 +/- 1.13 4.531% * 0.0468% (0.09 0.02 0.02) = 0.002% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 1570 (8.59, 2.19, 35.07 ppm): 5 chemical-shift based assignments, quality = 0.422, support = 0.02, residual support = 0.02: HN GLU- 19 - HB2 MET 26 17.60 +/- 2.27 16.328% * 42.1118% (0.70 0.02 0.02) = 37.908% kept HN LEU 57 - HB2 MET 26 17.70 +/- 2.09 15.281% * 23.8948% (0.40 0.02 0.02) = 20.130% kept HN MET 1 - HB2 MET 26 13.31 +/- 1.92 34.225% * 10.5240% (0.17 0.02 0.02) = 19.858% kept HN LEU 61 - HB2 MET 26 13.92 +/- 1.29 28.208% * 11.7347% (0.19 0.02 0.02) = 18.249% kept HN GLU- 94 - HB2 MET 26 27.49 +/- 6.19 5.959% * 11.7347% (0.19 0.02 0.02) = 3.855% kept Distance limit 4.88 A violated in 20 structures by 6.29 A, eliminated. Peak unassigned. Peak 1572 (7.41, 4.25, 56.10 ppm): 8 chemical-shift based assignments, quality = 0.798, support = 7.28, residual support = 174.9: O HN MET 26 - HA MET 26 2.74 +/- 0.20 95.620% * 99.8053% (0.80 10.0 7.28 174.85) = 99.999% kept HN LYS+ 66 - HA MET 26 8.70 +/- 0.73 3.270% * 0.0347% (0.28 1.0 0.02 0.02) = 0.001% HE21 GLN 49 - HA MET 26 19.28 +/- 1.68 0.300% * 0.0425% (0.34 1.0 0.02 0.02) = 0.000% HN MET 26 - HA GLU- 101 29.94 +/- 8.94 0.220% * 0.0264% (0.21 1.0 0.02 0.02) = 0.000% HE21 GLN 49 - HA GLU- 101 23.42 +/- 5.17 0.325% * 0.0113% (0.09 1.0 0.02 0.02) = 0.000% HZ2 TRP 117 - HA MET 26 62.58 +/-20.09 0.054% * 0.0559% (0.45 1.0 0.02 0.02) = 0.000% HN LYS+ 66 - HA GLU- 101 28.90 +/- 8.06 0.188% * 0.0092% (0.07 1.0 0.02 0.02) = 0.000% HZ2 TRP 117 - HA GLU- 101 49.84 +/- 5.88 0.022% * 0.0148% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 1573 (8.94, 4.25, 56.10 ppm): 4 chemical-shift based assignments, quality = 0.724, support = 5.62, residual support = 95.3: O HN SER 27 - HA MET 26 3.42 +/- 0.42 97.263% * 99.9198% (0.72 10.0 5.62 95.27) = 99.999% kept HN LEU 7 - HA MET 26 13.60 +/- 1.39 1.642% * 0.0425% (0.31 1.0 0.02 0.02) = 0.001% HN SER 27 - HA GLU- 101 29.11 +/- 8.35 0.363% * 0.0265% (0.19 1.0 0.02 0.02) = 0.000% HN LEU 7 - HA GLU- 101 27.76 +/- 8.98 0.732% * 0.0112% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.50 A, kept. Peak 1574 (3.91, 2.19, 35.07 ppm): 6 chemical-shift based assignments, quality = 0.643, support = 4.99, residual support = 68.3: HB3 SER 27 - HB2 MET 26 5.05 +/- 0.90 45.894% * 65.2814% (0.70 5.59 95.27) = 66.216% kept HD3 PRO 23 - HB2 MET 26 4.90 +/- 0.84 44.688% * 34.1794% (0.53 3.82 15.59) = 33.757% kept HA LYS+ 33 - HB2 MET 26 11.40 +/- 1.53 5.785% * 0.1140% (0.34 0.02 0.02) = 0.015% HA2 GLY 76 - HB2 MET 26 15.17 +/- 1.62 1.649% * 0.1875% (0.56 0.02 0.02) = 0.007% HA VAL 38 - HB2 MET 26 15.80 +/- 1.92 1.532% * 0.1326% (0.40 0.02 0.02) = 0.004% QA GLY 86 - HB2 MET 26 24.04 +/- 2.62 0.453% * 0.1050% (0.31 0.02 0.02) = 0.001% Distance limit 4.87 A violated in 0 structures by 0.01 A, kept. Peak 1575 (4.04, 2.19, 35.07 ppm): 4 chemical-shift based assignments, quality = 0.675, support = 0.72, residual support = 15.6: T HD2 PRO 23 - HB2 MET 26 5.14 +/- 0.48 95.802% * 99.6569% (0.68 10.00 0.72 15.59) = 99.995% kept HA1 GLY 40 - HB2 MET 26 18.79 +/- 1.91 2.141% * 0.1508% (0.37 1.00 0.02 0.02) = 0.003% HA VAL 114 - HB2 MET 26 52.58 +/-17.70 0.922% * 0.1285% (0.31 1.00 0.02 0.02) = 0.001% HB THR 106 - HB2 MET 26 35.25 +/-12.39 1.135% * 0.0638% (0.16 1.00 0.02 0.02) = 0.001% Distance limit 5.09 A violated in 0 structures by 0.21 A, kept. Peak 1576 (3.91, 2.42, 31.84 ppm): 6 chemical-shift based assignments, quality = 0.917, support = 4.75, residual support = 82.7: HB3 SER 27 - HG3 MET 26 4.44 +/- 1.58 50.985% * 76.8851% (0.95 5.27 95.27) = 84.194% kept HD3 PRO 23 - HG3 MET 26 6.15 +/- 1.13 32.679% * 22.4415% (0.73 2.01 15.59) = 15.751% kept HA LYS+ 33 - HG3 MET 26 11.14 +/- 2.64 12.555% * 0.1424% (0.46 0.02 0.02) = 0.038% HA2 GLY 76 - HG3 MET 26 16.48 +/- 1.62 1.837% * 0.2342% (0.76 0.02 0.02) = 0.009% HA VAL 38 - HG3 MET 26 16.16 +/- 2.69 1.502% * 0.1656% (0.54 0.02 0.02) = 0.005% QA GLY 86 - HG3 MET 26 24.26 +/- 3.15 0.443% * 0.1311% (0.43 0.02 0.02) = 0.001% Distance limit 5.23 A violated in 0 structures by 0.13 A, kept. Peak 1577 (2.94, 4.25, 56.10 ppm): 24 chemical-shift based assignments, quality = 0.683, support = 5.45, residual support = 174.1: O T HG2 MET 26 - HA MET 26 3.71 +/- 0.25 56.526% * 97.4711% (0.68 10.0 10.00 5.47 174.85) = 99.568% kept HB2 ASP- 30 - HA MET 26 5.99 +/- 1.42 20.781% * 1.0719% (0.34 1.0 1.00 0.44 0.02) = 0.403% kept HE3 LYS+ 58 - HA MET 26 14.69 +/- 3.16 2.660% * 0.1416% (0.99 1.0 1.00 0.02 0.02) = 0.007% HE2 LYS+ 33 - HA MET 26 12.78 +/- 2.42 2.014% * 0.1416% (0.99 1.0 1.00 0.02 0.02) = 0.005% HB2 ASP- 70 - HA MET 26 8.85 +/- 0.89 4.627% * 0.0484% (0.34 1.0 1.00 0.02 0.02) = 0.004% HD3 LYS+ 33 - HA MET 26 13.51 +/- 1.97 1.509% * 0.1416% (0.99 1.0 1.00 0.02 0.02) = 0.004% T HG2 MET 26 - HA GLU- 101 29.25 +/- 8.42 0.443% * 0.2581% (0.18 1.0 10.00 0.02 0.02) = 0.002% HB2 PHE 51 - HA MET 26 16.59 +/- 1.77 0.774% * 0.1273% (0.89 1.0 1.00 0.02 0.02) = 0.002% HB2 ASP- 63 - HA MET 26 12.56 +/- 1.12 1.610% * 0.0484% (0.34 1.0 1.00 0.02 0.02) = 0.001% HD3 ARG+ 74 - HA MET 26 13.02 +/- 2.06 1.845% * 0.0219% (0.15 1.0 1.00 0.02 0.02) = 0.001% HB3 TYR 107 - HA MET 26 37.70 +/-13.68 0.237% * 0.1231% (0.86 1.0 1.00 0.02 0.02) = 0.001% HB2 ASP- 55 - HA MET 26 21.78 +/- 1.67 0.312% * 0.0803% (0.56 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 55 - HA GLU- 101 26.52 +/- 8.66 0.939% * 0.0213% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB2 PHE 51 - HA GLU- 101 25.51 +/- 7.00 0.592% * 0.0337% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 107 - HA GLU- 101 19.08 +/- 1.75 0.448% * 0.0326% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 16 - HA MET 26 26.90 +/- 3.05 0.218% * 0.0636% (0.45 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 33 - HA GLU- 101 25.82 +/- 7.95 0.360% * 0.0375% (0.26 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 33 - HA GLU- 101 25.76 +/- 8.13 0.351% * 0.0375% (0.26 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 58 - HA GLU- 101 27.24 +/- 7.54 0.331% * 0.0375% (0.26 1.0 1.00 0.02 0.02) = 0.000% HD3 ARG+ 74 - HA GLU- 101 30.68 +/-10.94 2.101% * 0.0058% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 63 - HA GLU- 101 26.75 +/- 7.86 0.474% * 0.0128% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 16 - HA GLU- 101 26.32 +/- 6.36 0.341% * 0.0168% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 30 - HA GLU- 101 28.14 +/- 8.41 0.309% * 0.0128% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 70 - HA GLU- 101 30.40 +/- 8.31 0.197% * 0.0128% (0.09 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.06 A, kept. Peak 1578 (2.42, 4.25, 56.10 ppm): 6 chemical-shift based assignments, quality = 0.994, support = 5.5, residual support = 174.9: O T HG3 MET 26 - HA MET 26 3.16 +/- 0.47 96.993% * 99.6749% (0.99 10.0 10.00 5.50 174.85) = 99.999% kept T HG3 MET 26 - HA GLU- 101 29.96 +/- 8.68 0.407% * 0.2639% (0.26 1.0 10.00 0.02 0.02) = 0.001% HB3 ASP- 83 - HA GLU- 101 22.45 +/- 7.18 1.104% * 0.0082% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 83 - HA MET 26 26.33 +/- 2.30 0.212% * 0.0308% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 55 - HA MET 26 21.89 +/- 1.95 0.350% * 0.0175% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 55 - HA GLU- 101 26.56 +/- 8.93 0.933% * 0.0046% (0.05 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.05 A, kept. Peak 1579 (2.18, 4.25, 56.10 ppm): 24 chemical-shift based assignments, quality = 0.72, support = 4.72, residual support = 125.6: O T HB2 MET 26 - HA MET 26 2.90 +/- 0.19 30.423% * 70.5021% (0.92 10.0 10.00 5.55 174.85) = 68.832% kept O T QG GLU- 101 - HA GLU- 101 2.47 +/- 0.51 46.670% * 20.2234% (0.26 10.0 10.00 2.95 16.54) = 30.289% kept HG LEU 68 - HA MET 26 7.17 +/- 1.52 5.337% * 3.5887% (0.92 1.0 1.00 1.02 39.84) = 0.615% kept T HG2 GLU- 3 - HA MET 26 7.69 +/- 2.29 7.001% * 0.6625% (0.86 1.0 10.00 0.02 0.02) = 0.149% kept T HG3 GLU- 3 - HA MET 26 7.76 +/- 2.13 3.653% * 0.6625% (0.86 1.0 10.00 0.02 0.02) = 0.078% T QG GLU- 98 - HA GLU- 101 7.40 +/- 0.94 1.912% * 0.2004% (0.26 1.0 10.00 0.02 0.02) = 0.012% T HG3 GLU- 19 - HA MET 26 19.19 +/- 2.73 0.207% * 0.7486% (0.98 1.0 10.00 0.02 0.02) = 0.005% HB2 LEU 68 - HA MET 26 7.89 +/- 1.15 1.963% * 0.0749% (0.98 1.0 1.00 0.02 39.84) = 0.005% T QG GLU- 101 - HA MET 26 27.60 +/- 8.82 0.165% * 0.7637% (1.00 1.0 10.00 0.02 0.02) = 0.004% T HG3 GLU- 3 - HA GLU- 101 33.45 +/-11.00 0.378% * 0.1754% (0.23 1.0 10.00 0.02 0.02) = 0.002% T QG GLU- 98 - HA MET 26 26.92 +/- 7.64 0.084% * 0.7570% (0.99 1.0 10.00 0.02 0.02) = 0.002% T HG2 GLU- 3 - HA GLU- 101 33.58 +/-10.96 0.307% * 0.1754% (0.23 1.0 10.00 0.02 0.02) = 0.002% T QG GLU- 89 - HA GLU- 101 20.34 +/- 5.02 0.264% * 0.1867% (0.24 1.0 10.00 0.02 0.02) = 0.002% T QG GLU- 89 - HA MET 26 23.51 +/- 1.98 0.063% * 0.7050% (0.92 1.0 10.00 0.02 0.02) = 0.001% T HG3 GLU- 19 - HA GLU- 101 28.41 +/- 9.17 0.127% * 0.1982% (0.26 1.0 10.00 0.02 0.02) = 0.001% T HB2 MET 26 - HA GLU- 101 29.93 +/- 8.82 0.084% * 0.1867% (0.24 1.0 10.00 0.02 0.02) = 0.001% HB ILE 48 - HA MET 26 15.28 +/- 1.89 0.396% * 0.0372% (0.49 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 36 - HA MET 26 16.59 +/- 2.11 0.219% * 0.0555% (0.72 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA MET 26 16.44 +/- 1.97 0.221% * 0.0261% (0.34 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 36 - HA GLU- 101 24.19 +/- 7.55 0.146% * 0.0147% (0.19 1.0 1.00 0.02 0.02) = 0.000% HG LEU 68 - HA GLU- 101 28.56 +/- 8.19 0.078% * 0.0187% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 68 - HA GLU- 101 28.47 +/- 8.05 0.066% * 0.0198% (0.26 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA GLU- 101 24.18 +/- 7.41 0.142% * 0.0069% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB ILE 48 - HA GLU- 101 23.87 +/- 5.80 0.094% * 0.0098% (0.13 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 1580 (1.99, 4.25, 56.10 ppm): 22 chemical-shift based assignments, quality = 0.989, support = 5.47, residual support = 173.9: O T HB3 MET 26 - HA MET 26 2.46 +/- 0.23 65.354% * 96.0498% (0.99 10.0 10.00 5.49 174.85) = 99.385% kept QG MET 102 - HA GLU- 101 5.24 +/- 0.77 9.523% * 2.0821% (0.23 1.0 1.00 1.88 8.81) = 0.314% kept HG3 PRO 23 - HA MET 26 5.28 +/- 1.21 18.970% * 0.9869% (0.15 1.0 1.00 1.33 15.59) = 0.296% kept HB2 GLU- 19 - HA MET 26 18.03 +/- 3.05 1.194% * 0.0929% (0.96 1.0 1.00 0.02 0.02) = 0.002% HB3 LYS+ 34 - HA MET 26 10.77 +/- 2.18 1.321% * 0.0584% (0.60 1.0 1.00 0.02 0.02) = 0.001% T HB3 MET 26 - HA GLU- 101 30.38 +/- 9.15 0.136% * 0.2543% (0.26 1.0 10.00 0.02 0.02) = 0.001% HB2 LYS+ 33 - HA MET 26 11.68 +/- 1.54 0.764% * 0.0297% (0.31 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 17 - HA MET 26 23.01 +/- 3.22 0.190% * 0.0736% (0.76 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - HA MET 26 28.78 +/- 8.95 0.150% * 0.0835% (0.86 1.0 1.00 0.02 0.02) = 0.000% HB ILE 9 - HA MET 26 19.46 +/- 1.97 0.142% * 0.0736% (0.76 1.0 1.00 0.02 0.02) = 0.000% HG3 MET 46 - HA MET 26 20.49 +/- 2.87 0.170% * 0.0506% (0.52 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 60 - HA MET 26 17.07 +/- 1.38 0.215% * 0.0328% (0.34 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 36 - HA MET 26 17.28 +/- 2.22 0.319% * 0.0149% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 19 - HA GLU- 101 28.24 +/- 9.24 0.178% * 0.0246% (0.25 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 17 - HA GLU- 101 26.36 +/- 7.83 0.173% * 0.0195% (0.20 1.0 1.00 0.02 0.02) = 0.000% HG3 MET 46 - HA GLU- 101 22.95 +/- 6.86 0.241% * 0.0134% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB ILE 9 - HA GLU- 101 25.35 +/- 6.44 0.105% * 0.0195% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 34 - HA GLU- 101 26.12 +/- 7.60 0.122% * 0.0155% (0.16 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 60 - HA GLU- 101 23.88 +/- 6.95 0.171% * 0.0087% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 36 - HA GLU- 101 24.09 +/- 7.78 0.271% * 0.0039% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 33 - HA GLU- 101 25.95 +/- 7.37 0.126% * 0.0079% (0.08 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 23 - HA GLU- 101 28.35 +/- 8.65 0.163% * 0.0039% (0.04 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 1581 (1.83, 2.95, 31.84 ppm): 11 chemical-shift based assignments, quality = 0.768, support = 0.02, residual support = 0.18: HG2 LYS+ 32 - HG2 MET 26 8.24 +/- 1.69 20.380% * 8.6899% (0.98 1.00 0.02 0.47) = 26.246% kept HB2 LEU 50 - HG2 MET 26 9.89 +/- 2.09 14.147% * 8.4050% (0.95 1.00 0.02 0.02) = 17.622% kept T HB3 MET 46 - HG2 MET 26 17.05 +/- 2.65 2.137% * 52.8239% (0.60 10.00 0.02 0.02) = 16.728% kept HG LEU 35 - HG2 MET 26 10.53 +/- 2.67 11.699% * 6.9738% (0.79 1.00 0.02 0.02) = 12.090% kept HB2 LEU 35 - HG2 MET 26 10.51 +/- 2.33 10.733% * 6.9738% (0.79 1.00 0.02 0.02) = 11.092% kept QB LYS+ 32 - HG2 MET 26 8.80 +/- 2.04 16.159% * 3.9046% (0.44 1.00 0.02 0.47) = 9.350% kept HB3 LYS+ 58 - HG2 MET 26 11.58 +/- 2.70 9.122% * 1.9802% (0.22 1.00 0.02 0.02) = 2.677% kept HB2 LYS+ 58 - HG2 MET 26 12.70 +/- 2.68 6.786% * 1.3438% (0.15 1.00 0.02 0.02) = 1.351% kept QG2 THR 10 - HG2 MET 26 13.26 +/- 2.16 5.973% * 1.4201% (0.16 1.00 0.02 0.02) = 1.257% kept HG3 PRO 17 - HG2 MET 26 21.02 +/- 2.94 1.494% * 3.5805% (0.41 1.00 0.02 0.02) = 0.793% kept HB VAL 82 - HG2 MET 26 20.39 +/- 2.40 1.370% * 3.9046% (0.44 1.00 0.02 0.02) = 0.793% kept Distance limit 4.17 A violated in 15 structures by 2.43 A, eliminated. Peak unassigned. Peak 1582 (1.28, 2.95, 31.84 ppm): 10 chemical-shift based assignments, quality = 0.538, support = 0.948, residual support = 4.67: T HG LEU 31 - HG2 MET 26 6.48 +/- 1.90 23.297% * 79.8695% (0.44 10.00 0.91 4.69) = 74.414% kept HB3 LEU 31 - HG2 MET 26 5.69 +/- 2.37 35.172% * 17.8519% (0.82 1.00 1.09 4.69) = 25.111% kept HG LEU 50 - HG2 MET 26 8.91 +/- 2.21 13.540% * 0.2543% (0.64 1.00 0.02 0.02) = 0.138% kept QG LYS+ 21 - HG2 MET 26 10.25 +/- 1.31 10.994% * 0.2700% (0.68 1.00 0.02 0.02) = 0.119% kept HG13 ILE 79 - HG2 MET 26 12.20 +/- 2.53 5.672% * 0.3931% (0.99 1.00 0.02 0.02) = 0.089% QB ALA 116 - HG2 MET 26 48.00 +/-15.61 2.565% * 0.3896% (0.98 1.00 0.02 0.02) = 0.040% QG2 THR 10 - HG2 MET 26 13.26 +/- 2.16 3.295% * 0.2968% (0.75 1.00 0.02 0.02) = 0.039% QG LYS+ 99 - HG2 MET 26 24.95 +/- 7.47 1.991% * 0.3931% (0.99 1.00 0.02 0.02) = 0.031% HG12 ILE 48 - HG2 MET 26 13.48 +/- 2.74 2.685% * 0.1341% (0.34 1.00 0.02 0.02) = 0.014% QG LYS+ 92 - HG2 MET 26 24.52 +/- 3.64 0.789% * 0.1475% (0.37 1.00 0.02 0.02) = 0.005% Distance limit 4.63 A violated in 6 structures by 0.91 A, kept. Peak 1583 (0.85, 2.95, 31.84 ppm): 11 chemical-shift based assignments, quality = 0.881, support = 5.03, residual support = 38.0: QD1 LEU 68 - HG2 MET 26 4.02 +/- 1.17 50.259% * 81.4955% (0.88 5.24 39.84) = 95.446% kept QG2 VAL 39 - HG2 MET 26 14.52 +/- 3.29 11.190% * 12.0656% (0.95 0.72 0.02) = 3.146% kept QD1 LEU 50 - HG2 MET 26 7.61 +/- 1.32 12.885% * 4.2597% (0.52 0.47 0.02) = 1.279% kept HG LEU 71 - HG2 MET 26 8.42 +/- 1.27 7.156% * 0.2102% (0.60 0.02 0.02) = 0.035% QG2 ILE 79 - HG2 MET 26 10.46 +/- 2.21 3.954% * 0.2649% (0.75 0.02 0.02) = 0.024% QD2 LEU 37 - HG2 MET 26 12.40 +/- 2.74 2.891% * 0.2895% (0.82 0.02 0.02) = 0.020% QD1 LEU 7 - HG2 MET 26 8.29 +/- 1.80 7.676% * 0.1070% (0.30 0.02 0.02) = 0.019% QD1 ILE 9 - HG2 MET 26 13.79 +/- 1.63 1.421% * 0.3466% (0.99 0.02 0.02) = 0.011% QG2 ILE 9 - HG2 MET 26 14.18 +/- 1.92 1.303% * 0.3398% (0.97 0.02 0.02) = 0.010% QG1 VAL 84 - HG2 MET 26 18.13 +/- 2.11 0.573% * 0.3436% (0.98 0.02 0.02) = 0.005% QG2 VAL 84 - HG2 MET 26 17.08 +/- 2.28 0.691% * 0.2776% (0.79 0.02 0.02) = 0.004% Distance limit 4.50 A violated in 0 structures by 0.03 A, kept. Peak 1584 (0.61, 2.95, 31.84 ppm): 3 chemical-shift based assignments, quality = 0.65, support = 2.78, residual support = 33.8: QB ALA 24 - HG2 MET 26 6.23 +/- 1.53 34.214% * 73.0417% (0.79 3.01 30.96) = 66.565% kept QD2 LEU 68 - HG2 MET 26 5.04 +/- 1.20 46.998% * 26.5419% (0.37 2.33 39.84) = 33.227% kept QD1 LEU 35 - HG2 MET 26 8.69 +/- 1.99 18.788% * 0.4164% (0.68 0.02 0.02) = 0.208% kept Distance limit 4.74 A violated in 0 structures by 0.17 A, kept. Peak 1585 (2.19, 2.42, 31.84 ppm): 13 chemical-shift based assignments, quality = 0.851, support = 5.8, residual support = 172.7: O T HB2 MET 26 - HG3 MET 26 2.91 +/- 0.19 55.760% * 92.8898% (0.86 10.0 10.00 5.87 174.85) = 98.606% kept HG2 PRO 23 - HG3 MET 26 4.76 +/- 0.72 15.604% * 3.3478% (0.39 1.0 1.00 1.57 15.59) = 0.995% kept HG LEU 68 - HG3 MET 26 7.21 +/- 1.54 6.240% * 3.0383% (0.86 1.0 1.00 0.65 39.84) = 0.361% kept HG3 GLU- 3 - HG3 MET 26 8.33 +/- 2.61 8.486% * 0.0980% (0.90 1.0 1.00 0.02 0.02) = 0.016% HG2 GLU- 3 - HG3 MET 26 8.31 +/- 2.69 7.509% * 0.0980% (0.90 1.0 1.00 0.02 0.02) = 0.014% HB2 LEU 68 - HG3 MET 26 8.06 +/- 1.21 3.295% * 0.0829% (0.76 1.0 1.00 0.02 39.84) = 0.005% HG3 GLU- 19 - HG3 MET 26 18.12 +/- 2.62 0.717% * 0.0829% (0.76 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 36 - HG3 MET 26 14.41 +/- 2.48 0.676% * 0.0865% (0.80 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 36 - HG3 MET 26 14.61 +/- 2.69 0.741% * 0.0258% (0.24 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 101 - HG3 MET 26 26.82 +/- 8.29 0.235% * 0.0711% (0.66 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 89 - HG3 MET 26 22.12 +/- 2.06 0.143% * 0.0929% (0.86 1.0 1.00 0.02 0.02) = 0.000% HG2 GLN 49 - HG3 MET 26 16.84 +/- 2.25 0.443% * 0.0231% (0.21 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 98 - HG3 MET 26 26.14 +/- 7.31 0.151% * 0.0628% (0.58 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 1586 (1.83, 2.42, 31.84 ppm): 11 chemical-shift based assignments, quality = 0.765, support = 0.02, residual support = 0.222: HG2 LYS+ 32 - HG3 MET 26 8.69 +/- 2.07 21.258% * 16.5652% (0.95 0.02 0.47) = 32.747% kept HB2 LEU 50 - HG3 MET 26 10.99 +/- 2.11 12.426% * 16.0221% (0.92 0.02 0.02) = 18.515% kept HG LEU 35 - HG3 MET 26 11.61 +/- 2.88 10.845% * 13.2939% (0.76 0.02 0.02) = 13.408% kept HB2 LEU 35 - HG3 MET 26 11.54 +/- 2.45 10.026% * 13.2939% (0.76 0.02 0.02) = 12.395% kept QB LYS+ 32 - HG3 MET 26 9.30 +/- 2.52 17.520% * 7.4432% (0.43 0.02 0.47) = 12.127% kept HB3 LYS+ 58 - HG3 MET 26 12.44 +/- 2.46 9.092% * 3.7748% (0.22 0.02 0.02) = 3.192% kept HB3 MET 46 - HG3 MET 26 17.93 +/- 3.02 2.337% * 10.0696% (0.58 0.02 0.02) = 2.188% kept HB2 LYS+ 58 - HG3 MET 26 13.51 +/- 2.44 7.080% * 2.5616% (0.15 0.02 0.02) = 1.687% kept QG2 THR 10 - HG3 MET 26 14.23 +/- 2.37 6.055% * 2.7072% (0.16 0.02 0.02) = 1.524% kept HG3 PRO 17 - HG3 MET 26 22.13 +/- 3.20 1.876% * 6.8253% (0.39 0.02 0.02) = 1.191% kept HB VAL 82 - HG3 MET 26 21.44 +/- 2.66 1.483% * 7.4432% (0.43 0.02 0.02) = 1.027% kept Distance limit 3.70 A violated in 17 structures by 3.45 A, eliminated. Peak unassigned. Peak 1587 (1.99, 2.19, 35.07 ppm): 11 chemical-shift based assignments, quality = 0.672, support = 5.75, residual support = 167.7: O T HB3 MET 26 - HB2 MET 26 1.75 +/- 0.00 74.725% * 86.1075% (0.70 10.0 10.00 5.84 174.85) = 95.531% kept T HG3 PRO 23 - HB2 MET 26 3.24 +/- 0.86 22.593% * 13.3155% (0.11 1.0 10.00 3.86 15.59) = 4.466% kept HB2 GLU- 19 - HB2 MET 26 15.88 +/- 2.73 0.749% * 0.0833% (0.68 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 34 - HB2 MET 26 8.63 +/- 1.55 0.862% * 0.0523% (0.42 1.0 1.00 0.02 0.02) = 0.001% T HB3 GLU- 36 - HB2 MET 26 15.34 +/- 1.79 0.128% * 0.1332% (0.11 1.0 10.00 0.02 0.02) = 0.000% HB2 LYS+ 33 - HB2 MET 26 9.81 +/- 1.39 0.520% * 0.0266% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB ILE 9 - HB2 MET 26 17.19 +/- 1.86 0.097% * 0.0660% (0.53 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 17 - HB2 MET 26 21.10 +/- 2.85 0.065% * 0.0660% (0.53 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - HB2 MET 26 28.02 +/- 8.51 0.056% * 0.0749% (0.61 1.0 1.00 0.02 0.02) = 0.000% HG3 MET 46 - HB2 MET 26 18.37 +/- 2.63 0.087% * 0.0454% (0.37 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 60 - HB2 MET 26 16.05 +/- 1.60 0.118% * 0.0294% (0.24 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 1588 (0.84, 2.19, 35.07 ppm): 11 chemical-shift based assignments, quality = 0.443, support = 3.09, residual support = 36.7: QD1 LEU 68 - HB2 MET 26 3.75 +/- 1.27 59.789% * 62.3023% (0.45 1.00 3.33 39.84) = 92.096% kept T QD1 LEU 50 - HB2 MET 26 7.63 +/- 1.65 15.900% * 13.6133% (0.19 10.00 0.17 0.02) = 5.351% kept QG2 VAL 39 - HB2 MET 26 15.14 +/- 2.70 4.633% * 20.3871% (0.69 1.00 0.72 0.02) = 2.335% kept HG LEU 71 - HB2 MET 26 8.53 +/- 1.09 6.792% * 0.5023% (0.61 1.00 0.02 0.02) = 0.084% QG2 ILE 79 - HB2 MET 26 10.67 +/- 2.10 3.538% * 0.5589% (0.68 1.00 0.02 0.02) = 0.049% QD2 LEU 37 - HB2 MET 26 12.97 +/- 2.19 2.541% * 0.3279% (0.40 1.00 0.02 0.02) = 0.021% QD1 ILE 9 - HB2 MET 26 14.13 +/- 1.64 1.525% * 0.5194% (0.63 1.00 0.02 0.02) = 0.020% QG2 ILE 9 - HB2 MET 26 14.39 +/- 2.11 1.283% * 0.5589% (0.68 1.00 0.02 0.02) = 0.018% QG2 VAL 84 - HB2 MET 26 17.65 +/- 1.96 0.708% * 0.5676% (0.69 1.00 0.02 0.02) = 0.010% QG1 VAL 84 - HB2 MET 26 18.73 +/- 1.82 0.623% * 0.5478% (0.66 1.00 0.02 0.02) = 0.008% QD2 LEU 61 - HB2 MET 26 12.69 +/- 2.38 2.668% * 0.1146% (0.14 1.00 0.02 0.02) = 0.008% Distance limit 4.72 A violated in 0 structures by 0.05 A, kept. Peak 1589 (0.84, 2.00, 35.07 ppm): 11 chemical-shift based assignments, quality = 0.451, support = 5.01, residual support = 39.0: QD1 LEU 68 - HB3 MET 26 4.72 +/- 1.35 55.964% * 81.3530% (0.45 5.11 39.84) = 97.930% kept QD1 LEU 50 - HB3 MET 26 8.53 +/- 1.86 16.211% * 3.1892% (0.19 0.47 0.02) = 1.112% kept QG2 VAL 39 - HB3 MET 26 15.77 +/- 3.17 2.851% * 12.3131% (0.69 0.51 0.02) = 0.755% kept HG LEU 71 - HB3 MET 26 9.33 +/- 1.17 8.125% * 0.4272% (0.61 0.02 0.02) = 0.075% QG2 ILE 79 - HB3 MET 26 11.57 +/- 2.59 4.263% * 0.4753% (0.68 0.02 0.02) = 0.044% QD1 ILE 9 - HB3 MET 26 14.97 +/- 1.83 2.130% * 0.4417% (0.63 0.02 0.02) = 0.020% QD2 LEU 37 - HB3 MET 26 13.50 +/- 2.52 3.266% * 0.2789% (0.40 0.02 0.02) = 0.020% QG2 ILE 9 - HB3 MET 26 15.28 +/- 2.40 1.784% * 0.4753% (0.68 0.02 0.02) = 0.018% QG2 VAL 84 - HB3 MET 26 18.40 +/- 2.42 1.016% * 0.4828% (0.69 0.02 0.02) = 0.011% QG1 VAL 84 - HB3 MET 26 19.46 +/- 2.31 0.883% * 0.4659% (0.66 0.02 0.02) = 0.009% QD2 LEU 61 - HB3 MET 26 13.34 +/- 2.62 3.508% * 0.0975% (0.14 0.02 0.02) = 0.007% Distance limit 4.23 A violated in 4 structures by 0.63 A, kept. Peak 1590 (0.62, 2.00, 35.07 ppm): 3 chemical-shift based assignments, quality = 0.59, support = 2.85, residual support = 32.3: QB ALA 24 - HB3 MET 26 6.08 +/- 0.57 40.610% * 84.7962% (0.68 2.92 30.96) = 84.113% kept QD2 LEU 68 - HB3 MET 26 5.97 +/- 1.60 43.262% * 14.9337% (0.14 2.50 39.84) = 15.781% kept QD1 LEU 35 - HB3 MET 26 9.98 +/- 2.38 16.128% * 0.2701% (0.31 0.02 0.02) = 0.106% kept Distance limit 4.82 A violated in 0 structures by 0.41 A, kept. Peak 1591 (4.70, 4.29, 23.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1592 (3.91, 4.29, 23.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1593 (4.30, 3.91, 23.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1594 (4.70, 3.91, 23.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1595 (2.59, 4.29, 23.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1596 (8.95, 4.29, 23.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1597 (9.34, 4.29, 23.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1598 (8.94, 3.91, 23.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1599 (9.34, 3.91, 23.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1600 (5.20, 3.91, 23.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1601 (5.20, 4.29, 23.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1602 (8.30, 4.29, 23.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1603 (8.30, 3.91, 23.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1604 (2.09, 1.34, 40.57 ppm): 7 chemical-shift based assignments, quality = 0.801, support = 5.0, residual support = 139.5: O T HB2 LEU 28 - HB3 LEU 28 1.75 +/- 0.00 94.806% * 99.7666% (0.80 10.0 10.00 5.00 139.50) = 99.999% kept HB2 LEU 31 - HB3 LEU 28 5.50 +/- 0.92 3.679% * 0.0178% (0.14 1.0 1.00 0.02 8.62) = 0.001% HG3 GLN 56 - HB3 LEU 28 15.08 +/- 3.07 0.240% * 0.1018% (0.82 1.0 1.00 0.02 0.02) = 0.000% HB VAL 43 - HB3 LEU 28 12.95 +/- 1.43 0.269% * 0.0576% (0.46 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 34 - HB3 LEU 28 11.00 +/- 1.09 0.432% * 0.0227% (0.18 1.0 1.00 0.02 0.25) = 0.000% HB VAL 38 - HB3 LEU 28 12.73 +/- 2.11 0.375% * 0.0178% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB2 GLN 56 - HB3 LEU 28 14.64 +/- 2.08 0.199% * 0.0157% (0.13 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 1605 (3.52, 2.09, 40.57 ppm): 1 chemical-shift based assignment, quality = 0.709, support = 7.03, residual support = 122.6: T HA2 GLY 64 - HB2 LEU 28 2.00 +/- 0.64 100.000% *100.0000% (0.71 10.00 7.03 122.62) = 100.000% kept Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 1606 (3.52, 1.34, 40.57 ppm): 1 chemical-shift based assignment, quality = 0.561, support = 7.03, residual support = 122.6: T HA2 GLY 64 - HB3 LEU 28 2.36 +/- 0.68 100.000% *100.0000% (0.56 10.00 7.03 122.62) = 100.000% kept Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 1607 (3.52, 1.37, 27.31 ppm): 1 chemical-shift based assignment, quality = 0.252, support = 0.02, residual support = 0.02: T HA2 GLY 64 - HG3 ARG+ 47 16.12 +/- 1.86 100.000% *100.0000% (0.25 10.00 0.02 0.02) = 100.000% kept Distance limit 4.86 A violated in 20 structures by 11.26 A, eliminated. Peak unassigned. Peak 1608 (3.52, 0.51, 25.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1609 (3.53, 0.80, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 8.68, residual support = 122.6: T HA2 GLY 64 - QD2 LEU 28 3.43 +/- 0.54 100.000% *100.0000% (0.98 10.00 8.68 122.62) = 100.000% kept Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 1610 (3.82, 1.34, 40.57 ppm): 6 chemical-shift based assignments, quality = 0.399, support = 6.4, residual support = 122.2: T HA1 GLY 64 - HB3 LEU 28 3.87 +/- 0.65 78.090% * 97.5779% (0.40 10.00 6.43 122.62) = 99.647% kept HA LEU 31 - HB3 LEU 28 7.61 +/- 0.44 12.762% * 2.0744% (0.82 1.00 0.21 8.62) = 0.346% kept HD2 PRO 17 - HB3 LEU 28 22.38 +/- 4.61 7.211% * 0.0500% (0.20 1.00 0.02 0.02) = 0.005% QB SER 113 - HB3 LEU 28 43.82 +/-14.53 0.434% * 0.1674% (0.68 1.00 0.02 0.02) = 0.001% HA2 GLY 108 - HB3 LEU 28 37.68 +/-13.00 0.955% * 0.0684% (0.28 1.00 0.02 0.02) = 0.001% QB SER 103 - HB3 LEU 28 26.14 +/- 7.36 0.549% * 0.0619% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.02 A, kept. Peak 1611 (3.82, 2.09, 40.57 ppm): 6 chemical-shift based assignments, quality = 0.398, support = 6.42, residual support = 122.6: T HA1 GLY 64 - HB2 LEU 28 3.46 +/- 0.74 84.451% * 99.4414% (0.40 10.00 6.43 122.62) = 99.968% kept HA LEU 31 - HB2 LEU 28 7.57 +/- 0.49 12.295% * 0.2043% (0.82 1.00 0.02 8.62) = 0.030% HD2 PRO 17 - HB2 LEU 28 22.37 +/- 4.49 1.829% * 0.0509% (0.20 1.00 0.02 0.02) = 0.001% QB SER 103 - HB2 LEU 28 25.95 +/- 7.05 0.801% * 0.0631% (0.25 1.00 0.02 0.02) = 0.001% QB SER 113 - HB2 LEU 28 43.64 +/-14.41 0.281% * 0.1706% (0.68 1.00 0.02 0.02) = 0.001% HA2 GLY 108 - HB2 LEU 28 37.57 +/-12.63 0.343% * 0.0697% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.13 A, kept. Peak 1612 (3.86, 2.61, 37.98 ppm): 11 chemical-shift based assignments, quality = 0.356, support = 6.07, residual support = 113.2: T HA1 GLY 64 - QB ASN 29 2.88 +/- 0.54 77.028% * 98.4040% (0.36 10.00 6.07 113.29) = 99.951% kept HB3 SER 67 - QB ASN 29 7.86 +/- 1.56 11.238% * 0.1484% (0.54 1.00 0.02 0.02) = 0.022% HA VAL 39 - QB ASN 29 14.10 +/- 2.67 3.359% * 0.2190% (0.79 1.00 0.02 0.02) = 0.010% HB THR 41 - QB ASN 29 13.97 +/- 2.53 1.787% * 0.2351% (0.85 1.00 0.02 0.02) = 0.006% HA LEU 68 - QB ASN 29 10.14 +/- 1.19 2.905% * 0.1175% (0.43 1.00 0.02 0.02) = 0.005% HD2 PRO 17 - QB ASN 29 22.06 +/- 4.13 1.141% * 0.1696% (0.61 1.00 0.02 0.02) = 0.003% QB SER 95 - QB ASN 29 20.46 +/- 6.21 0.499% * 0.2351% (0.85 1.00 0.02 0.02) = 0.002% QB SER 103 - QB ASN 29 23.10 +/- 7.33 0.631% * 0.1484% (0.54 1.00 0.02 0.02) = 0.001% HA1 GLY 108 - QB ASN 29 33.06 +/-11.86 0.424% * 0.1696% (0.61 1.00 0.02 0.02) = 0.001% HB3 SER 45 - QB ASN 29 16.45 +/- 1.29 0.550% * 0.1175% (0.43 1.00 0.02 0.02) = 0.001% QB SER 113 - QB ASN 29 38.54 +/-13.24 0.439% * 0.0355% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 1613 (1.80, 0.80, 24.07 ppm): 9 chemical-shift based assignments, quality = 0.219, support = 3.05, residual support = 15.1: T HB2 LEU 61 - QD2 LEU 28 4.92 +/- 1.52 21.465% * 85.1028% (0.20 10.00 3.36 17.24) = 87.604% kept HG LEU 35 - QD2 LEU 28 5.23 +/- 1.90 21.092% * 6.5703% (0.38 1.00 0.81 0.28) = 6.646% kept HB2 LEU 35 - QD2 LEU 28 5.51 +/- 1.46 15.612% * 7.2490% (0.38 1.00 0.90 0.28) = 5.427% kept HB3 LYS+ 58 - QD2 LEU 28 6.52 +/- 2.24 18.206% * 0.1562% (0.36 1.00 0.02 0.02) = 0.136% kept HB3 LYS+ 66 - QD2 LEU 28 6.79 +/- 1.35 12.910% * 0.1614% (0.38 1.00 0.02 6.73) = 0.100% QB GLU- 3 - QD2 LEU 28 10.92 +/- 1.40 2.147% * 0.2782% (0.65 1.00 0.02 0.02) = 0.029% HB3 MET 46 - QD2 LEU 28 10.88 +/- 1.83 2.239% * 0.2435% (0.57 1.00 0.02 0.02) = 0.026% QG2 THR 10 - QD2 LEU 28 8.91 +/- 1.94 4.679% * 0.0919% (0.21 1.00 0.02 0.02) = 0.021% HD2 LYS+ 20 - QD2 LEU 28 11.45 +/- 1.62 1.650% * 0.1467% (0.34 1.00 0.02 0.02) = 0.012% Distance limit 3.40 A violated in 0 structures by 0.47 A, kept. Peak 1614 (1.64, 0.80, 24.07 ppm): 13 chemical-shift based assignments, quality = 0.782, support = 0.452, residual support = 0.195: HD3 LYS+ 34 - QD2 LEU 28 8.58 +/- 1.30 10.861% * 50.3229% (0.76 0.67 0.25) = 57.484% kept HG2 LYS+ 34 - QD2 LEU 28 8.50 +/- 1.08 10.603% * 15.8053% (0.84 0.19 0.25) = 17.626% kept HB2 LEU 7 - QD2 LEU 28 9.77 +/- 2.27 6.807% * 18.9618% (0.76 0.25 0.02) = 13.576% kept HB3 LYS+ 58 - QD2 LEU 28 6.52 +/- 2.24 25.477% * 1.9592% (0.99 0.02 0.02) = 5.250% kept HB VAL 73 - QD2 LEU 28 7.45 +/- 1.65 19.300% * 1.1208% (0.57 0.02 0.02) = 2.275% kept QG2 THR 10 - QD2 LEU 28 8.91 +/- 1.94 9.628% * 1.2265% (0.62 0.02 0.02) = 1.242% kept HB2 ARG+ 47 - QD2 LEU 28 10.91 +/- 2.19 5.296% * 1.9105% (0.97 0.02 0.02) = 1.064% kept HG LEU 7 - QD2 LEU 28 9.32 +/- 2.08 8.070% * 1.1208% (0.57 0.02 0.02) = 0.951% kept QD LYS+ 92 - QD2 LEU 28 17.83 +/- 4.03 1.320% * 1.9797% (1.00 0.02 0.02) = 0.275% kept QD LYS+ 99 - QD2 LEU 28 18.31 +/- 5.62 1.837% * 0.7430% (0.38 0.02 0.02) = 0.144% kept QB LYS+ 118 - QD2 LEU 28 45.75 +/-13.68 0.491% * 0.9636% (0.49 0.02 0.02) = 0.050% QD LYS+ 119 - QD2 LEU 28 49.73 +/-13.71 0.166% * 1.9105% (0.97 0.02 0.02) = 0.033% QD LYS+ 120 - QD2 LEU 28 52.19 +/-14.05 0.143% * 1.9753% (1.00 0.02 0.02) = 0.030% Distance limit 3.66 A violated in 9 structures by 1.34 A, kept. Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 1615 (8.16, 3.96, 58.05 ppm): 11 chemical-shift based assignments, quality = 0.134, support = 3.65, residual support = 31.8: HN LEU 31 - HA LEU 28 3.26 +/- 0.70 72.707% * 52.5723% (0.13 3.93 8.62) = 79.663% kept HN GLY 64 - HA LEU 28 5.11 +/- 0.64 25.173% * 38.6968% (0.15 2.55 122.62) = 20.302% kept HN LYS+ 99 - HA LEU 28 25.16 +/- 6.76 0.348% * 0.8435% (0.41 0.02 0.02) = 0.006% HN TYR 107 - HA LEU 28 34.81 +/-11.51 0.166% * 1.7175% (0.84 0.02 0.02) = 0.006% HN MET 96 - HA LEU 28 24.85 +/- 6.48 0.353% * 0.7124% (0.35 0.02 0.02) = 0.005% HN TYR 100 - HA LEU 28 25.44 +/- 6.81 0.299% * 0.6504% (0.32 0.02 0.02) = 0.004% HN GLY 108 - HA LEU 28 36.73 +/-12.24 0.189% * 0.8435% (0.41 0.02 0.02) = 0.003% HN ALA 116 - HA LEU 28 56.16 +/-17.78 0.098% * 1.5996% (0.78 0.02 0.02) = 0.003% HN SER 113 - HA LEU 28 48.00 +/-15.88 0.091% * 1.7175% (0.84 0.02 0.02) = 0.003% HN GLY 87 - HA LEU 28 21.85 +/- 1.73 0.274% * 0.3429% (0.17 0.02 0.02) = 0.002% HN GLY 86 - HA LEU 28 21.43 +/- 1.29 0.301% * 0.3035% (0.15 0.02 0.02) = 0.002% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 1616 (8.30, 3.96, 58.05 ppm): 6 chemical-shift based assignments, quality = 0.288, support = 6.06, residual support = 139.5: O HN LEU 28 - HA LEU 28 2.75 +/- 0.06 97.257% * 99.1665% (0.29 10.0 6.06 139.50) = 99.996% kept HN VAL 39 - HA LEU 28 12.87 +/- 1.40 1.120% * 0.1195% (0.35 1.0 0.02 0.02) = 0.001% HN ASP- 55 - HA LEU 28 15.38 +/- 1.30 0.592% * 0.1646% (0.48 1.0 0.02 0.02) = 0.001% HN MET 102 - HA LEU 28 27.98 +/- 7.49 0.162% * 0.2850% (0.83 1.0 0.02 0.02) = 0.000% HN GLN 56 - HA LEU 28 14.67 +/- 1.46 0.703% * 0.0647% (0.19 1.0 0.02 0.02) = 0.000% HN SER 103 - HA LEU 28 28.38 +/- 7.86 0.167% * 0.1997% (0.58 1.0 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 1617 (8.29, 2.09, 40.57 ppm): 5 chemical-shift based assignments, quality = 0.126, support = 6.16, residual support = 139.5: O HN LEU 28 - HB2 LEU 28 2.78 +/- 0.37 97.578% * 98.2445% (0.13 10.0 6.16 139.50) = 99.992% kept HN ASP- 55 - HB2 LEU 28 16.19 +/- 1.74 0.698% * 0.5318% (0.68 1.0 0.02 0.02) = 0.004% HN VAL 39 - HB2 LEU 28 14.10 +/- 2.05 1.366% * 0.1260% (0.16 1.0 0.02 0.02) = 0.002% HN MET 102 - HB2 LEU 28 28.21 +/- 7.53 0.193% * 0.5099% (0.65 1.0 0.02 0.02) = 0.001% HN SER 103 - HB2 LEU 28 28.63 +/- 7.65 0.166% * 0.5878% (0.75 1.0 0.02 0.02) = 0.001% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 1618 (9.35, 2.09, 40.57 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 7.77, residual support = 79.6: HN ASN 29 - HB2 LEU 28 3.26 +/- 0.53 100.000% *100.0000% (0.80 7.77 79.63) = 100.000% kept Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 1619 (9.35, 3.96, 58.05 ppm): 1 chemical-shift based assignment, quality = 0.826, support = 7.77, residual support = 79.6: O HN ASN 29 - HA LEU 28 3.58 +/- 0.04 100.000% *100.0000% (0.83 10.0 7.77 79.63) = 100.000% kept Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 1620 (8.30, 1.34, 40.57 ppm): 6 chemical-shift based assignments, quality = 0.279, support = 6.16, residual support = 139.5: O HN LEU 28 - HB3 LEU 28 2.45 +/- 0.52 97.531% * 99.1665% (0.28 10.0 6.16 139.50) = 99.997% kept HN VAL 39 - HB3 LEU 28 14.34 +/- 2.07 1.117% * 0.1195% (0.34 1.0 0.02 0.02) = 0.001% HN ASP- 55 - HB3 LEU 28 15.90 +/- 1.88 0.494% * 0.1646% (0.46 1.0 0.02 0.02) = 0.001% HN MET 102 - HB3 LEU 28 28.44 +/- 7.65 0.141% * 0.2850% (0.80 1.0 0.02 0.02) = 0.000% HN GLN 56 - HB3 LEU 28 15.00 +/- 1.96 0.559% * 0.0647% (0.18 1.0 0.02 0.02) = 0.000% HN SER 103 - HB3 LEU 28 28.85 +/- 7.93 0.158% * 0.1997% (0.56 1.0 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 1621 (9.35, 1.34, 40.57 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 8.47, residual support = 79.6: HN ASN 29 - HB3 LEU 28 3.43 +/- 0.49 100.000% *100.0000% (0.80 8.47 79.63) = 100.000% kept Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 1622 (9.34, 1.37, 27.31 ppm): 1 chemical-shift based assignment, quality = 0.233, support = 0.02, residual support = 0.02: HN ASN 29 - HG3 ARG+ 47 16.43 +/- 1.48 100.000% *100.0000% (0.23 0.02 0.02) = 100.000% kept Distance limit 5.05 A violated in 20 structures by 11.38 A, eliminated. Peak unassigned. Peak 1623 (8.31, 1.37, 27.31 ppm): 9 chemical-shift based assignments, quality = 0.178, support = 0.02, residual support = 0.405: HN VAL 39 - HG3 ARG+ 47 12.66 +/- 1.48 13.296% * 21.0297% (0.26 0.02 0.02) = 28.881% kept HN ASP- 83 - HG3 ARG+ 47 8.12 +/- 0.95 44.453% * 5.2206% (0.06 0.02 1.63) = 23.971% kept HN GLN 56 - HG3 ARG+ 47 15.38 +/- 1.33 7.687% * 16.1073% (0.20 0.02 0.02) = 12.789% kept HN MET 102 - HG3 ARG+ 47 22.74 +/- 6.38 6.023% * 18.7765% (0.23 0.02 0.02) = 11.682% kept HN LEU 28 - HG3 ARG+ 47 16.98 +/- 1.28 5.627% * 19.5862% (0.24 0.02 0.02) = 11.385% kept HN SER 103 - HG3 ARG+ 47 23.54 +/- 6.74 8.836% * 5.2206% (0.06 0.02 0.02) = 4.765% kept HN GLU- 101 - HG3 ARG+ 47 20.88 +/- 5.66 6.701% * 5.2206% (0.06 0.02 0.02) = 3.614% kept HN ASP- 55 - HG3 ARG+ 47 16.19 +/- 1.45 6.434% * 3.6181% (0.04 0.02 0.02) = 2.405% kept HN ASP- 112 - HG3 ARG+ 47 43.09 +/-12.89 0.943% * 5.2206% (0.06 0.02 0.02) = 0.509% kept Distance limit 4.55 A violated in 19 structures by 3.23 A, eliminated. Peak unassigned. Peak 1624 (4.48, 0.51, 25.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1625 (4.66, 0.51, 25.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1626 (3.83, 0.51, 25.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1627 (7.27, 0.51, 25.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1628 (8.16, 0.51, 25.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1629 (8.29, 0.51, 25.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1630 (8.82, 0.51, 25.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1631 (9.34, 0.51, 25.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1632 (4.66, 0.80, 24.07 ppm): 7 chemical-shift based assignments, quality = 0.976, support = 1.92, residual support = 17.4: T HA LEU 61 - QD2 LEU 28 4.94 +/- 1.77 33.375% * 95.2112% (1.00 10.00 1.83 17.24) = 96.919% kept HA SER 27 - QD2 LEU 28 5.19 +/- 1.18 21.698% * 4.4479% (0.18 1.00 4.88 21.85) = 2.944% kept HA SER 67 - QD2 LEU 28 4.34 +/- 1.45 38.255% * 0.1041% (1.00 1.00 0.02 0.02) = 0.121% kept HA ARG+ 47 - QD2 LEU 28 9.88 +/- 2.18 4.052% * 0.0961% (0.92 1.00 0.02 0.02) = 0.012% HA PRO 17 - QD2 LEU 28 14.31 +/- 2.74 1.012% * 0.0589% (0.57 1.00 0.02 0.02) = 0.002% HA MET 18 - QD2 LEU 28 14.75 +/- 2.92 1.088% * 0.0391% (0.38 1.00 0.02 0.02) = 0.001% HA ASP- 15 - QD2 LEU 28 17.58 +/- 2.59 0.521% * 0.0428% (0.41 1.00 0.02 0.02) = 0.001% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 1633 (8.16, 0.80, 24.07 ppm): 11 chemical-shift based assignments, quality = 0.363, support = 4.84, residual support = 80.7: HN GLY 64 - QD2 LEU 28 3.94 +/- 0.79 46.241% * 62.4644% (0.38 5.67 122.62) = 63.207% kept HN LEU 31 - QD2 LEU 28 3.94 +/- 1.02 49.081% * 34.2237% (0.34 3.42 8.62) = 36.757% kept HN MET 96 - QD2 LEU 28 19.96 +/- 5.67 1.032% * 0.4030% (0.69 0.02 0.02) = 0.009% HN LYS+ 99 - QD2 LEU 28 20.38 +/- 5.64 0.715% * 0.4484% (0.76 0.02 0.02) = 0.007% HN TYR 107 - QD2 LEU 28 28.78 +/- 9.45 0.366% * 0.5550% (0.95 0.02 0.02) = 0.004% HN GLY 108 - QD2 LEU 28 30.43 +/-10.06 0.384% * 0.4484% (0.76 0.02 0.02) = 0.004% HN GLY 86 - QD2 LEU 28 16.77 +/- 1.82 0.622% * 0.2202% (0.38 0.02 0.02) = 0.003% HN GLY 87 - QD2 LEU 28 17.08 +/- 2.09 0.564% * 0.2412% (0.41 0.02 0.02) = 0.003% HN SER 113 - QD2 LEU 28 39.87 +/-13.15 0.182% * 0.4901% (0.84 0.02 0.02) = 0.002% HN ALA 116 - QD2 LEU 28 46.71 +/-14.64 0.196% * 0.4030% (0.69 0.02 0.02) = 0.002% HN TYR 100 - QD2 LEU 28 20.60 +/- 5.57 0.617% * 0.1027% (0.18 0.02 0.02) = 0.001% Distance limit 4.34 A violated in 0 structures by 0.01 A, kept. Peak 1634 (8.29, 0.80, 24.07 ppm): 5 chemical-shift based assignments, quality = 0.154, support = 6.66, residual support = 139.3: HN LEU 28 - QD2 LEU 28 3.65 +/- 0.87 86.081% * 94.9118% (0.15 6.67 139.50) = 99.865% kept HN ASP- 55 - QD2 LEU 28 12.32 +/- 1.81 3.393% * 1.5415% (0.84 0.02 0.02) = 0.064% HN VAL 39 - QD2 LEU 28 10.00 +/- 1.92 8.926% * 0.3652% (0.20 0.02 0.02) = 0.040% HN SER 103 - QD2 LEU 28 23.23 +/- 6.40 0.785% * 1.7036% (0.92 0.02 0.02) = 0.016% HN MET 102 - QD2 LEU 28 22.88 +/- 6.18 0.814% * 1.4778% (0.80 0.02 0.02) = 0.015% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 1635 (8.72, 0.80, 24.07 ppm): 2 chemical-shift based assignments, quality = 0.646, support = 2.47, residual support = 5.46: HN LYS+ 32 - QD2 LEU 28 3.15 +/- 1.37 91.513% * 98.9681% (0.65 2.48 5.47) = 99.903% kept HN LYS+ 20 - QD2 LEU 28 11.80 +/- 2.08 8.487% * 1.0319% (0.84 0.02 0.02) = 0.097% Distance limit 4.30 A violated in 1 structures by 0.28 A, kept. Peak 1636 (9.34, 0.80, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 7.95, residual support = 79.6: HN ASN 29 - QD2 LEU 28 3.96 +/- 0.42 100.000% *100.0000% (0.80 7.95 79.63) = 100.000% kept Distance limit 4.66 A violated in 0 structures by 0.01 A, kept. Peak 1637 (7.06, 2.61, 37.98 ppm): 3 chemical-shift based assignments, quality = 0.794, support = 3.49, residual support = 88.6: O HD22 ASN 29 - QB ASN 29 2.61 +/- 0.56 97.968% * 99.8509% (0.79 10.0 3.49 88.61) = 99.998% kept QD TYR 100 - QB ASN 29 20.48 +/- 6.24 1.054% * 0.1193% (0.95 1.0 0.02 0.02) = 0.001% QD TYR 107 - QB ASN 29 27.93 +/- 9.61 0.978% * 0.0298% (0.24 1.0 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 1638 (7.50, 2.61, 37.98 ppm): 1 chemical-shift based assignment, quality = 0.917, support = 3.9, residual support = 88.6: O HD21 ASN 29 - QB ASN 29 2.97 +/- 0.49 100.000% *100.0000% (0.92 10.0 3.90 88.61) = 100.000% kept Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 1639 (8.07, 2.61, 37.98 ppm): 7 chemical-shift based assignments, quality = 0.942, support = 4.81, residual support = 33.2: HN ASP- 30 - QB ASN 29 3.30 +/- 0.37 88.591% * 98.6417% (0.94 4.81 33.22) = 99.969% kept HN LEU 35 - QB ASN 29 8.20 +/- 0.82 6.544% * 0.3005% (0.69 0.02 0.02) = 0.022% HN LEU 71 - QB ASN 29 10.12 +/- 0.98 3.234% * 0.1032% (0.24 0.02 0.39) = 0.004% HN ASP- 54 - QB ASN 29 18.38 +/- 1.85 0.567% * 0.3163% (0.73 0.02 0.02) = 0.002% HN PHE 91 - QB ASN 29 21.36 +/- 3.18 0.436% * 0.3314% (0.76 0.02 0.02) = 0.002% HN VAL 114 - QB ASN 29 45.27 +/-14.97 0.252% * 0.2343% (0.54 0.02 0.02) = 0.001% HN LYS+ 92 - QB ASN 29 22.64 +/- 3.94 0.376% * 0.0725% (0.17 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 1640 (9.34, 2.61, 37.98 ppm): 1 chemical-shift based assignment, quality = 0.761, support = 6.64, residual support = 88.6: O HN ASN 29 - QB ASN 29 2.60 +/- 0.32 100.000% *100.0000% (0.76 10.0 6.64 88.61) = 100.000% kept Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 1641 (7.38, 4.34, 56.43 ppm): 3 chemical-shift based assignments, quality = 0.781, support = 0.711, residual support = 0.02: HN LYS+ 66 - HA ASN 29 7.08 +/- 0.81 86.216% * 98.5394% (0.78 0.71 0.02) = 99.877% kept HN LYS+ 66 - HA ASP- 75 16.39 +/- 0.90 7.583% * 0.9995% (0.28 0.02 0.02) = 0.089% HN LYS+ 66 - HA ASP- 55 17.68 +/- 1.71 6.201% * 0.4611% (0.13 0.02 0.02) = 0.034% Distance limit 3.76 A violated in 19 structures by 3.31 A, eliminated. Peak unassigned. Peak 1642 (9.35, 4.34, 56.43 ppm): 3 chemical-shift based assignments, quality = 0.756, support = 6.45, residual support = 88.6: O HN ASN 29 - HA ASN 29 2.75 +/- 0.07 99.156% * 99.9473% (0.76 10.0 6.45 88.61) = 100.000% kept HN ASN 29 - HA ASP- 75 16.28 +/- 1.05 0.498% * 0.0361% (0.27 1.0 0.02 0.02) = 0.000% HN ASN 29 - HA ASP- 55 18.63 +/- 1.30 0.346% * 0.0166% (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 1643 (8.69, 4.34, 56.43 ppm): 6 chemical-shift based assignments, quality = 0.656, support = 0.02, residual support = 0.02: HN SER 67 - HA ASN 29 9.25 +/- 1.05 38.960% * 32.9929% (0.77 0.02 0.02) = 62.527% kept HN ALA 81 - HA ASN 29 15.39 +/- 2.05 10.925% * 32.4836% (0.76 0.02 0.02) = 17.263% kept HN SER 67 - HA ASP- 75 13.36 +/- 0.74 13.107% * 11.9046% (0.28 0.02 0.02) = 7.590% kept HN ALA 81 - HA ASP- 55 11.91 +/- 1.15 20.303% * 5.4067% (0.13 0.02 0.02) = 5.340% kept HN ALA 81 - HA ASP- 75 15.22 +/- 1.15 9.301% * 11.7208% (0.27 0.02 0.02) = 5.303% kept HN SER 67 - HA ASP- 55 16.44 +/- 1.44 7.404% * 5.4914% (0.13 0.02 0.02) = 1.978% kept Distance limit 3.18 A violated in 20 structures by 5.34 A, eliminated. Peak unassigned. Peak 1644 (3.87, 4.34, 56.43 ppm): 36 chemical-shift based assignments, quality = 0.107, support = 5.68, residual support = 112.1: T HA1 GLY 64 - HA ASN 29 3.28 +/- 0.46 55.577% * 85.4427% (0.11 10.00 5.74 113.29) = 98.926% kept HA LYS+ 33 - HA ASN 29 6.62 +/- 1.55 10.118% * 4.0689% (0.22 1.00 0.46 0.24) = 0.858% kept HB3 SER 67 - HA ASN 29 8.76 +/- 1.72 4.100% * 0.5662% (0.70 1.00 0.02 0.02) = 0.048% HA LEU 68 - HA ASN 29 10.27 +/- 1.19 2.347% * 0.5055% (0.63 1.00 0.02 0.02) = 0.025% HA VAL 39 - HA ASN 29 14.26 +/- 2.45 1.588% * 0.6313% (0.78 1.00 0.02 0.02) = 0.021% HB THR 41 - HA ASN 29 14.27 +/- 2.70 1.500% * 0.6258% (0.78 1.00 0.02 0.02) = 0.020% HD2 PRO 17 - HA ASN 29 22.97 +/- 4.64 4.729% * 0.1949% (0.24 1.00 0.02 0.02) = 0.019% T HA VAL 39 - HA ASP- 75 19.59 +/- 3.27 0.377% * 2.2780% (0.28 10.00 0.02 0.02) = 0.018% HA LEU 68 - HA ASP- 75 9.24 +/- 0.88 2.990% * 0.1824% (0.23 1.00 0.02 0.02) = 0.011% QB SER 95 - HA ASN 29 21.72 +/- 6.73 0.635% * 0.6258% (0.78 1.00 0.02 0.02) = 0.008% T HA VAL 39 - HA ASP- 55 19.50 +/- 2.13 0.346% * 1.0508% (0.13 10.00 0.02 0.02) = 0.008% HB3 SER 45 - HA ASN 29 17.03 +/- 1.42 0.479% * 0.5055% (0.63 1.00 0.02 0.02) = 0.005% HB3 SER 67 - HA ASP- 75 12.79 +/- 0.92 1.060% * 0.2043% (0.25 1.00 0.02 0.02) = 0.005% HA VAL 38 - HA ASN 29 13.34 +/- 1.38 1.216% * 0.1406% (0.17 1.00 0.02 0.02) = 0.004% HA1 GLY 108 - HA ASN 29 36.68 +/-13.01 0.248% * 0.5972% (0.74 1.00 0.02 0.02) = 0.003% HA LEU 68 - HA ASP- 55 12.13 +/- 1.32 1.384% * 0.0841% (0.10 1.00 0.02 0.02) = 0.002% QB SER 95 - HA ASP- 55 19.67 +/- 6.09 1.054% * 0.1042% (0.13 1.00 0.02 0.02) = 0.002% T HA1 GLY 64 - HA ASP- 75 18.31 +/- 1.39 0.356% * 0.3083% (0.04 10.00 0.02 0.02) = 0.002% HD2 PRO 17 - HA ASP- 55 13.00 +/- 3.39 2.629% * 0.0324% (0.04 1.00 0.02 0.02) = 0.002% QB SER 95 - HA ASP- 75 23.79 +/- 6.29 0.348% * 0.2258% (0.28 1.00 0.02 0.02) = 0.002% QB SER 103 - HA ASP- 75 27.91 +/- 9.79 1.251% * 0.0568% (0.07 1.00 0.02 0.02) = 0.001% QB SER 103 - HA ASN 29 25.32 +/- 7.64 0.391% * 0.1574% (0.20 1.00 0.02 0.02) = 0.001% HB THR 41 - HA ASP- 75 21.93 +/- 1.94 0.252% * 0.2258% (0.28 1.00 0.02 0.02) = 0.001% HD2 PRO 17 - HA ASP- 75 15.57 +/- 2.06 0.657% * 0.0703% (0.09 1.00 0.02 0.02) = 0.001% HA1 GLY 108 - HA ASP- 75 39.74 +/-14.21 0.197% * 0.2155% (0.27 1.00 0.02 0.02) = 0.001% T HA1 GLY 64 - HA ASP- 55 19.48 +/- 1.40 0.295% * 0.1422% (0.02 10.00 0.02 0.02) = 0.001% HB3 SER 67 - HA ASP- 55 17.37 +/- 1.22 0.436% * 0.0942% (0.12 1.00 0.02 0.02) = 0.001% HB3 SER 45 - HA ASP- 75 24.90 +/- 1.73 0.154% * 0.1824% (0.23 1.00 0.02 0.02) = 0.001% HA LYS+ 33 - HA ASP- 75 17.41 +/- 1.22 0.436% * 0.0633% (0.08 1.00 0.02 0.02) = 0.001% QB SER 103 - HA ASP- 55 25.65 +/- 7.84 1.026% * 0.0262% (0.03 1.00 0.02 0.02) = 0.001% HB THR 41 - HA ASP- 55 21.57 +/- 1.83 0.249% * 0.1042% (0.13 1.00 0.02 0.02) = 0.001% HA1 GLY 108 - HA ASP- 55 37.92 +/-12.48 0.255% * 0.0994% (0.12 1.00 0.02 0.02) = 0.001% HA VAL 38 - HA ASP- 75 18.16 +/- 3.14 0.454% * 0.0507% (0.06 1.00 0.02 0.02) = 0.000% HB3 SER 45 - HA ASP- 55 22.59 +/- 1.07 0.196% * 0.0841% (0.10 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HA ASP- 55 19.26 +/- 0.95 0.317% * 0.0292% (0.04 1.00 0.02 0.02) = 0.000% HA VAL 38 - HA ASP- 55 19.41 +/- 2.01 0.356% * 0.0234% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 1645 (8.07, 2.49, 40.25 ppm): 14 chemical-shift based assignments, quality = 0.455, support = 3.04, residual support = 21.5: O HN ASP- 30 - HB3 ASP- 30 2.89 +/- 0.50 71.879% * 94.8326% (0.46 10.0 3.06 21.70) = 99.103% kept HN LEU 35 - HB3 ASP- 30 7.88 +/- 1.44 13.544% * 4.4842% (0.28 1.0 1.56 1.41) = 0.883% kept HN ASP- 30 - HB3 ASP- 63 8.12 +/- 0.90 4.079% * 0.1074% (0.52 1.0 0.02 0.02) = 0.006% HN LEU 71 - HB3 ASP- 63 7.93 +/- 1.07 4.555% * 0.0367% (0.18 1.0 0.02 6.75) = 0.002% HN LEU 35 - HB3 ASP- 63 10.91 +/- 1.32 1.901% * 0.0653% (0.31 1.0 0.02 0.02) = 0.002% HN LEU 71 - HB3 ASP- 30 10.53 +/- 0.86 2.011% * 0.0324% (0.16 1.0 0.02 0.11) = 0.001% HN ASP- 54 - HB3 ASP- 63 15.83 +/- 1.98 0.623% * 0.0934% (0.45 1.0 0.02 0.02) = 0.001% HN ASP- 54 - HB3 ASP- 30 19.06 +/- 1.84 0.348% * 0.0824% (0.40 1.0 0.02 0.02) = 0.000% HN PHE 91 - HB3 ASP- 63 22.16 +/- 4.94 0.258% * 0.0739% (0.36 1.0 0.02 0.02) = 0.000% HN PHE 91 - HB3 ASP- 30 23.59 +/- 2.59 0.204% * 0.0653% (0.31 1.0 0.02 0.02) = 0.000% HN VAL 114 - HB3 ASP- 63 50.94 +/-16.27 0.135% * 0.0483% (0.23 1.0 0.02 0.02) = 0.000% HN THR 106 - HB3 ASP- 63 32.72 +/-10.06 0.203% * 0.0189% (0.09 1.0 0.02 0.02) = 0.000% HN VAL 114 - HB3 ASP- 30 50.76 +/-17.28 0.083% * 0.0426% (0.21 1.0 0.02 0.02) = 0.000% HN THR 106 - HB3 ASP- 30 32.86 +/-11.56 0.176% * 0.0166% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 1646 (8.18, 2.49, 40.25 ppm): 20 chemical-shift based assignments, quality = 0.444, support = 4.63, residual support = 19.3: HN GLY 64 - HB3 ASP- 63 2.69 +/- 0.77 58.061% * 53.4506% (0.47 4.84 20.31) = 69.088% kept HN LEU 31 - HB3 ASP- 30 3.47 +/- 0.51 35.011% * 39.4033% (0.40 4.18 17.03) = 30.712% kept HN GLY 64 - HB3 ASP- 30 9.10 +/- 0.82 1.873% * 4.2757% (0.41 0.44 0.02) = 0.178% kept HN LEU 31 - HB3 ASP- 63 8.37 +/- 0.86 2.107% * 0.2135% (0.45 0.02 0.02) = 0.010% HN MET 96 - HB3 ASP- 63 24.32 +/- 7.75 0.585% * 0.2456% (0.52 0.02 0.02) = 0.003% HN GLY 108 - HB3 ASP- 63 36.64 +/-11.94 0.281% * 0.2413% (0.51 0.02 0.02) = 0.002% HN LYS+ 99 - HB3 ASP- 63 24.69 +/- 7.40 0.278% * 0.2413% (0.51 0.02 0.02) = 0.001% HN LYS+ 99 - HB3 ASP- 30 26.33 +/- 7.57 0.200% * 0.2130% (0.45 0.02 0.02) = 0.001% HN GLY 87 - HB3 ASP- 63 21.84 +/- 2.90 0.157% * 0.2272% (0.48 0.02 0.02) = 0.001% HN GLY 86 - HB3 ASP- 63 21.62 +/- 2.31 0.149% * 0.2207% (0.47 0.02 0.02) = 0.001% HN MET 96 - HB3 ASP- 30 26.35 +/- 6.47 0.148% * 0.2168% (0.46 0.02 0.02) = 0.001% HN TYR 107 - HB3 ASP- 63 34.69 +/-11.09 0.210% * 0.1103% (0.23 0.02 0.02) = 0.001% HN GLY 86 - HB3 ASP- 30 22.66 +/- 1.82 0.115% * 0.1949% (0.41 0.02 0.02) = 0.001% HN GLY 87 - HB3 ASP- 30 23.28 +/- 1.57 0.106% * 0.2006% (0.42 0.02 0.02) = 0.000% HN GLY 108 - HB3 ASP- 30 36.68 +/-13.12 0.096% * 0.2130% (0.45 0.02 0.02) = 0.000% HN SER 113 - HB3 ASP- 63 47.89 +/-15.84 0.139% * 0.0760% (0.16 0.02 0.02) = 0.000% HN TYR 107 - HB3 ASP- 30 34.80 +/-12.53 0.103% * 0.0974% (0.21 0.02 0.02) = 0.000% HN ALA 116 - HB3 ASP- 30 56.03 +/-18.53 0.217% * 0.0430% (0.09 0.02 0.02) = 0.000% HN SER 113 - HB3 ASP- 30 47.82 +/-16.60 0.116% * 0.0671% (0.14 0.02 0.02) = 0.000% HN ALA 116 - HB3 ASP- 63 56.11 +/-17.45 0.048% * 0.0487% (0.10 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 1647 (8.07, 4.39, 57.40 ppm): 7 chemical-shift based assignments, quality = 0.23, support = 7.08, residual support = 75.3: O HN LEU 71 - HA ASP- 70 3.51 +/- 0.07 91.544% * 97.8949% (0.23 10.0 7.08 75.38) = 99.956% kept HN ASP- 30 - HA ASP- 70 12.27 +/- 0.73 2.257% * 1.3060% (0.67 1.0 0.09 0.02) = 0.033% HN ASP- 54 - HA ASP- 70 12.47 +/- 2.15 2.686% * 0.2489% (0.59 1.0 0.02 0.02) = 0.007% HN LEU 35 - HA ASP- 70 16.07 +/- 1.29 1.033% * 0.1741% (0.41 1.0 0.02 0.02) = 0.002% HN THR 106 - HA ASP- 70 35.59 +/-12.79 2.057% * 0.0503% (0.12 1.0 0.02 0.02) = 0.001% HN PHE 91 - HA ASP- 70 27.03 +/- 4.08 0.264% * 0.1971% (0.46 1.0 0.02 0.02) = 0.001% HN VAL 114 - HA ASP- 70 53.56 +/-17.68 0.160% * 0.1287% (0.30 1.0 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.02 A, kept. Peak 1648 (8.23, 4.39, 57.40 ppm): 6 chemical-shift based assignments, quality = 0.169, support = 5.27, residual support = 65.5: O HN ASP- 70 - HA ASP- 70 2.89 +/- 0.02 94.769% * 98.6774% (0.17 10.0 5.27 65.52) = 99.982% kept HN ASP- 52 - HA ASP- 70 9.95 +/- 2.28 4.420% * 0.3305% (0.56 1.0 0.02 0.02) = 0.016% HN THR 111 - HA ASP- 70 45.42 +/-16.37 0.439% * 0.3922% (0.67 1.0 0.02 0.02) = 0.002% HN ASP- 93 - HA ASP- 70 28.07 +/- 5.74 0.180% * 0.2874% (0.49 1.0 0.02 0.02) = 0.001% HN ASP- 90 - HA ASP- 70 27.74 +/- 3.36 0.128% * 0.1774% (0.30 1.0 0.02 0.02) = 0.000% HN ARG+ 115 - HA ASP- 70 55.73 +/-18.23 0.064% * 0.1350% (0.23 1.0 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 1649 (8.07, 2.91, 40.25 ppm): 28 chemical-shift based assignments, quality = 0.681, support = 3.88, residual support = 25.2: O HN ASP- 30 - HB2 ASP- 30 2.45 +/- 0.31 55.701% * 85.9173% (0.71 10.0 3.58 21.70) = 93.198% kept HN LEU 71 - HB2 ASP- 70 3.32 +/- 0.49 28.512% * 11.9827% (0.24 1.0 8.16 75.38) = 6.654% kept HN LEU 35 - HB2 ASP- 30 7.53 +/- 1.32 6.427% * 1.1177% (0.43 1.0 0.43 1.41) = 0.140% kept HN ASP- 30 - HB2 ASP- 63 8.64 +/- 0.84 1.503% * 0.0859% (0.71 1.0 0.02 0.02) = 0.003% HN ASP- 30 - HB2 ASP- 70 10.49 +/- 1.27 0.859% * 0.0859% (0.71 1.0 0.02 0.02) = 0.001% HN LEU 71 - HB2 ASP- 63 8.36 +/- 1.63 2.103% * 0.0294% (0.24 1.0 0.02 6.75) = 0.001% HN LEU 35 - HB2 ASP- 63 11.45 +/- 1.43 0.666% * 0.0522% (0.43 1.0 0.02 0.02) = 0.001% HN LEU 71 - HB2 ASP- 30 9.80 +/- 0.98 0.930% * 0.0294% (0.24 1.0 0.02 0.11) = 0.001% HN ASP- 54 - HB2 ASP- 70 14.29 +/- 2.20 0.359% * 0.0747% (0.62 1.0 0.02 0.02) = 0.001% HN ASP- 54 - HB2 ASP- 63 16.31 +/- 2.04 0.234% * 0.0747% (0.62 1.0 0.02 0.02) = 0.000% HN LEU 35 - HB2 ASP- 70 15.08 +/- 1.25 0.249% * 0.0522% (0.43 1.0 0.02 0.02) = 0.000% HN ASP- 54 - HB2 ASP- 30 18.37 +/- 1.53 0.143% * 0.0747% (0.62 1.0 0.02 0.02) = 0.000% HN PHE 91 - HB3 PHE 16 13.79 +/- 4.23 0.656% * 0.0141% (0.12 1.0 0.02 0.02) = 0.000% HN PHE 91 - HB2 ASP- 63 22.52 +/- 5.36 0.145% * 0.0591% (0.49 1.0 0.02 0.02) = 0.000% HN VAL 114 - HB2 ASP- 30 50.75 +/-17.40 0.138% * 0.0386% (0.32 1.0 0.02 0.02) = 0.000% HN PHE 91 - HB2 ASP- 30 23.50 +/- 2.41 0.070% * 0.0591% (0.49 1.0 0.02 0.02) = 0.000% HN ASP- 30 - HB3 PHE 16 24.27 +/- 3.48 0.201% * 0.0205% (0.17 1.0 0.02 0.02) = 0.000% HN ASP- 54 - HB3 PHE 16 17.74 +/- 2.93 0.207% * 0.0178% (0.15 1.0 0.02 0.02) = 0.000% HN PHE 91 - HB2 ASP- 70 27.15 +/- 4.02 0.052% * 0.0591% (0.49 1.0 0.02 0.02) = 0.000% HN LEU 35 - HB3 PHE 16 18.88 +/- 2.51 0.182% * 0.0124% (0.10 1.0 0.02 0.02) = 0.000% HN THR 106 - HB2 ASP- 63 32.70 +/-10.00 0.139% * 0.0151% (0.13 1.0 0.02 0.02) = 0.000% HN THR 106 - HB2 ASP- 70 35.29 +/-12.03 0.125% * 0.0151% (0.13 1.0 0.02 0.02) = 0.000% HN VAL 114 - HB2 ASP- 63 50.87 +/-16.30 0.045% * 0.0386% (0.32 1.0 0.02 0.02) = 0.000% HN VAL 114 - HB2 ASP- 70 53.07 +/-17.38 0.028% * 0.0386% (0.32 1.0 0.02 0.02) = 0.000% HN THR 106 - HB2 ASP- 30 32.98 +/-11.51 0.066% * 0.0151% (0.13 1.0 0.02 0.02) = 0.000% HN LEU 71 - HB3 PHE 16 24.11 +/- 3.49 0.116% * 0.0070% (0.06 1.0 0.02 0.02) = 0.000% HN VAL 114 - HB3 PHE 16 49.54 +/-15.48 0.050% * 0.0092% (0.08 1.0 0.02 0.02) = 0.000% HN THR 106 - HB3 PHE 16 32.60 +/- 8.83 0.094% * 0.0036% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 1650 (8.23, 2.91, 40.25 ppm): 24 chemical-shift based assignments, quality = 0.178, support = 6.34, residual support = 65.5: O HN ASP- 70 - HB2 ASP- 70 2.46 +/- 0.18 87.410% * 95.6352% (0.18 10.0 6.34 65.52) = 99.978% kept HN ASP- 52 - HB2 ASP- 70 11.41 +/- 1.92 1.211% * 0.3204% (0.60 1.0 0.02 0.02) = 0.005% HN ASP- 52 - HB2 ASP- 63 12.70 +/- 1.34 0.748% * 0.3204% (0.60 1.0 0.02 0.02) = 0.003% HN ASP- 93 - HB3 PHE 16 17.42 +/- 6.02 2.882% * 0.0664% (0.12 1.0 0.02 0.02) = 0.002% HN ASP- 70 - HB2 ASP- 63 9.65 +/- 1.64 1.899% * 0.0956% (0.18 1.0 0.02 0.02) = 0.002% HN ASP- 70 - HB2 ASP- 30 9.97 +/- 1.07 1.520% * 0.0956% (0.18 1.0 0.02 0.02) = 0.002% HN ASP- 52 - HB2 ASP- 30 15.06 +/- 1.45 0.437% * 0.3204% (0.60 1.0 0.02 0.02) = 0.002% HN ASP- 93 - HB2 ASP- 63 23.54 +/- 7.25 0.324% * 0.2785% (0.52 1.0 0.02 0.02) = 0.001% HN THR 111 - HB2 ASP- 63 42.55 +/-14.73 0.219% * 0.3801% (0.71 1.0 0.02 0.02) = 0.001% HN THR 111 - HB2 ASP- 70 44.94 +/-15.97 0.210% * 0.3801% (0.71 1.0 0.02 0.02) = 0.001% HN ASP- 90 - HB3 PHE 16 13.68 +/- 3.68 1.470% * 0.0410% (0.08 1.0 0.02 0.58) = 0.001% HN THR 111 - HB2 ASP- 30 42.52 +/-15.55 0.092% * 0.3801% (0.71 1.0 0.02 0.02) = 0.000% HN ASP- 93 - HB2 ASP- 30 24.93 +/- 4.14 0.106% * 0.2785% (0.52 1.0 0.02 0.02) = 0.000% HN ASP- 52 - HB3 PHE 16 17.98 +/- 3.09 0.372% * 0.0763% (0.14 1.0 0.02 0.02) = 0.000% HN ASP- 90 - HB2 ASP- 63 23.02 +/- 4.53 0.162% * 0.1720% (0.32 1.0 0.02 0.02) = 0.000% HN ASP- 93 - HB2 ASP- 70 28.10 +/- 5.71 0.099% * 0.2785% (0.52 1.0 0.02 0.02) = 0.000% HN ARG+ 115 - HB2 ASP- 30 53.07 +/-18.03 0.175% * 0.1308% (0.24 1.0 0.02 0.02) = 0.000% HN THR 111 - HB3 PHE 16 41.74 +/-14.09 0.218% * 0.0906% (0.17 1.0 0.02 0.02) = 0.000% HN ASP- 90 - HB2 ASP- 30 23.68 +/- 1.43 0.102% * 0.1720% (0.32 1.0 0.02 0.02) = 0.000% HN ASP- 90 - HB2 ASP- 70 27.82 +/- 3.23 0.073% * 0.1720% (0.32 1.0 0.02 0.02) = 0.000% HN ARG+ 115 - HB2 ASP- 63 53.18 +/-16.82 0.055% * 0.1308% (0.24 1.0 0.02 0.02) = 0.000% HN ARG+ 115 - HB2 ASP- 70 55.29 +/-17.84 0.037% * 0.1308% (0.24 1.0 0.02 0.02) = 0.000% HN ASP- 70 - HB3 PHE 16 25.49 +/- 3.33 0.108% * 0.0228% (0.04 1.0 0.02 0.02) = 0.000% HN ARG+ 115 - HB3 PHE 16 51.71 +/-16.52 0.072% * 0.0312% (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 1651 (8.18, 3.82, 58.69 ppm): 10 chemical-shift based assignments, quality = 0.848, support = 6.66, residual support = 147.8: O HN LEU 31 - HA LEU 31 2.84 +/- 0.05 94.951% * 99.2415% (0.85 10.0 6.66 147.79) = 99.995% kept HN GLY 64 - HA LEU 31 9.46 +/- 1.02 3.030% * 0.1026% (0.88 1.0 0.02 0.02) = 0.003% HN LYS+ 99 - HA LEU 31 24.61 +/- 7.03 0.339% * 0.1121% (0.96 1.0 0.02 0.02) = 0.000% HN MET 96 - HA LEU 31 24.29 +/- 6.12 0.285% * 0.1142% (0.98 1.0 0.02 0.02) = 0.000% HN GLY 86 - HA LEU 31 19.52 +/- 1.25 0.309% * 0.1026% (0.88 1.0 0.02 0.02) = 0.000% HN GLY 87 - HA LEU 31 20.12 +/- 1.34 0.286% * 0.1056% (0.90 1.0 0.02 0.02) = 0.000% HN GLY 108 - HA LEU 31 36.06 +/-12.59 0.153% * 0.1121% (0.96 1.0 0.02 0.02) = 0.000% HN TYR 107 - HA LEU 31 34.14 +/-11.96 0.181% * 0.0513% (0.44 1.0 0.02 0.02) = 0.000% HN ALA 116 - HA LEU 31 55.51 +/-18.19 0.326% * 0.0226% (0.19 1.0 0.02 0.02) = 0.000% HN SER 113 - HA LEU 31 47.34 +/-16.21 0.139% * 0.0353% (0.30 1.0 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 1652 (8.74, 3.82, 58.69 ppm): 2 chemical-shift based assignments, quality = 0.978, support = 8.0, residual support = 121.6: O HN LYS+ 32 - HA LEU 31 3.59 +/- 0.09 91.154% * 99.9055% (0.98 10.0 8.00 121.57) = 99.991% kept HN LYS+ 20 - HA LEU 31 10.37 +/- 1.98 8.846% * 0.0945% (0.92 1.0 0.02 0.02) = 0.009% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 1653 (8.18, 2.06, 40.90 ppm): 10 chemical-shift based assignments, quality = 0.277, support = 6.66, residual support = 147.8: O HN LEU 31 - HB2 LEU 31 2.55 +/- 0.35 94.107% * 99.2415% (0.28 10.0 6.66 147.79) = 99.994% kept HN GLY 64 - HB2 LEU 31 7.55 +/- 1.08 4.483% * 0.1026% (0.29 1.0 0.02 0.02) = 0.005% HN LYS+ 99 - HB2 LEU 31 24.39 +/- 6.78 0.260% * 0.1121% (0.31 1.0 0.02 0.02) = 0.000% HN GLY 86 - HB2 LEU 31 19.77 +/- 0.89 0.249% * 0.1026% (0.29 1.0 0.02 0.02) = 0.000% HN MET 96 - HB2 LEU 31 23.97 +/- 6.13 0.218% * 0.1142% (0.32 1.0 0.02 0.02) = 0.000% HN GLY 87 - HB2 LEU 31 20.23 +/- 1.13 0.226% * 0.1056% (0.30 1.0 0.02 0.02) = 0.000% HN GLY 108 - HB2 LEU 31 36.16 +/-12.49 0.161% * 0.1121% (0.31 1.0 0.02 0.02) = 0.000% HN TYR 107 - HB2 LEU 31 34.20 +/-11.84 0.135% * 0.0513% (0.14 1.0 0.02 0.02) = 0.000% HN SER 113 - HB2 LEU 31 47.53 +/-15.99 0.071% * 0.0353% (0.10 1.0 0.02 0.02) = 0.000% HN ALA 116 - HB2 LEU 31 55.73 +/-17.85 0.090% * 0.0226% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 1654 (8.73, 2.06, 40.90 ppm): 2 chemical-shift based assignments, quality = 0.267, support = 8.22, residual support = 121.5: HN LYS+ 32 - HB2 LEU 31 2.86 +/- 0.71 88.974% * 99.7198% (0.27 8.22 121.57) = 99.965% kept HN LYS+ 20 - HB2 LEU 31 11.20 +/- 2.13 11.026% * 0.2802% (0.31 0.02 0.02) = 0.035% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 1655 (8.17, 1.29, 40.90 ppm): 10 chemical-shift based assignments, quality = 0.168, support = 6.32, residual support = 147.6: O HN LEU 31 - HB3 LEU 31 2.85 +/- 0.57 93.151% * 97.0999% (0.17 10.0 6.33 147.79) = 99.906% kept HN GLY 64 - HB3 LEU 31 8.46 +/- 1.25 4.503% * 1.8259% (0.18 1.0 0.35 0.02) = 0.091% HN LYS+ 99 - HB3 LEU 31 24.81 +/- 6.95 0.472% * 0.1704% (0.30 1.0 0.02 0.02) = 0.001% HN MET 96 - HB3 LEU 31 24.36 +/- 6.09 0.375% * 0.1601% (0.28 1.0 0.02 0.02) = 0.001% HN GLY 108 - HB3 LEU 31 36.35 +/-12.63 0.250% * 0.1704% (0.30 1.0 0.02 0.02) = 0.000% HN GLY 86 - HB3 LEU 31 20.18 +/- 1.38 0.396% * 0.1045% (0.18 1.0 0.02 0.02) = 0.000% HN GLY 87 - HB3 LEU 31 20.68 +/- 1.26 0.346% * 0.1119% (0.19 1.0 0.02 0.02) = 0.000% HN TYR 107 - HB3 LEU 31 34.39 +/-11.96 0.216% * 0.1478% (0.26 1.0 0.02 0.02) = 0.000% HN ALA 116 - HB3 LEU 31 55.75 +/-18.09 0.176% * 0.0898% (0.16 1.0 0.02 0.02) = 0.000% HN SER 113 - HB3 LEU 31 47.62 +/-16.15 0.115% * 0.1194% (0.21 1.0 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.01 A, kept. Peak 1656 (8.73, 1.29, 40.90 ppm): 2 chemical-shift based assignments, quality = 0.267, support = 8.74, residual support = 121.5: HN LYS+ 32 - HB3 LEU 31 3.70 +/- 0.44 89.982% * 99.7363% (0.27 8.74 121.57) = 99.971% kept HN LYS+ 20 - HB3 LEU 31 10.65 +/- 2.01 10.018% * 0.2637% (0.31 0.02 0.02) = 0.029% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 1657 (8.18, 1.26, 27.31 ppm): 10 chemical-shift based assignments, quality = 0.366, support = 0.02, residual support = 15.6: HN LEU 31 - HG LEU 50 6.87 +/- 1.18 53.570% * 11.5699% (0.36 0.02 29.00) = 53.607% kept HN GLY 64 - HG LEU 50 9.52 +/- 1.07 24.318% * 11.9621% (0.37 0.02 0.02) = 25.160% kept HN GLY 108 - HG LEU 50 35.97 +/-12.21 4.643% * 13.0741% (0.41 0.02 0.02) = 5.250% kept HN LYS+ 99 - HG LEU 50 23.69 +/- 6.12 4.123% * 13.0741% (0.41 0.02 0.02) = 4.662% kept HN MET 96 - HG LEU 50 23.10 +/- 5.77 3.260% * 13.3086% (0.41 0.02 0.02) = 3.752% kept HN GLY 87 - HG LEU 50 19.87 +/- 1.28 2.651% * 12.3127% (0.38 0.02 0.02) = 2.823% kept HN GLY 86 - HG LEU 50 19.61 +/- 1.27 2.592% * 11.9621% (0.37 0.02 0.02) = 2.682% kept HN TYR 107 - HG LEU 50 33.94 +/-11.48 2.921% * 5.9799% (0.19 0.02 0.02) = 1.511% kept HN SER 113 - HG LEU 50 47.48 +/-15.42 0.902% * 4.1168% (0.13 0.02 0.02) = 0.321% kept HN ALA 116 - HG LEU 50 55.60 +/-17.20 1.022% * 2.6396% (0.08 0.02 0.02) = 0.233% kept Distance limit 4.47 A violated in 16 structures by 2.12 A, eliminated. Peak unassigned. Peak 1658 (8.73, 1.26, 27.31 ppm): 2 chemical-shift based assignments, quality = 0.346, support = 3.95, residual support = 4.14: HN LYS+ 32 - HG LEU 50 6.49 +/- 1.06 72.171% * 99.4194% (0.35 3.96 4.15) = 99.775% kept HN LYS+ 20 - HG LEU 50 10.17 +/- 1.70 27.829% * 0.5806% (0.40 0.02 0.02) = 0.225% kept Distance limit 4.72 A violated in 10 structures by 1.54 A, kept. Peak 1659 (3.94, 0.66, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1660 (8.18, 0.66, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1661 (8.74, 0.66, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1662 (3.93, 0.33, 23.43 ppm): 7 chemical-shift based assignments, quality = 0.622, support = 1.62, residual support = 3.51: HD3 PRO 23 - QD2 LEU 31 3.55 +/- 0.97 40.394% * 48.2678% (0.73 1.77 2.86) = 70.296% kept HA LEU 28 - QD2 LEU 31 4.06 +/- 1.18 34.261% * 14.0139% (0.25 1.50 8.62) = 17.310% kept HA GLU- 36 - QD2 LEU 31 7.37 +/- 1.25 7.988% * 26.3799% (0.73 0.97 0.02) = 7.597% kept HB3 SER 27 - QD2 LEU 31 6.55 +/- 1.40 13.665% * 9.5858% (0.28 0.92 0.02) = 4.723% kept HA2 GLY 76 - QD2 LEU 31 10.75 +/- 1.32 2.089% * 0.5147% (0.69 0.02 0.02) = 0.039% QA GLY 86 - QD2 LEU 31 15.19 +/- 1.80 0.751% * 0.7232% (0.97 0.02 0.02) = 0.020% QA GLY 87 - QD2 LEU 31 14.51 +/- 2.01 0.853% * 0.5147% (0.69 0.02 0.02) = 0.016% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 1663 (6.50, 0.33, 23.43 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 0.952, residual support = 16.4: T QE TYR 22 - QD2 LEU 31 3.75 +/- 0.72 100.000% *100.0000% (0.99 10.00 0.95 16.37) = 100.000% kept Distance limit 3.61 A violated in 0 structures by 0.40 A, kept. Peak 1664 (6.93, 0.33, 23.43 ppm): 4 chemical-shift based assignments, quality = 0.921, support = 2.88, residual support = 16.1: QD TYR 22 - QD2 LEU 31 3.22 +/- 0.70 65.004% * 92.2362% (0.92 2.92 16.37) = 98.445% kept QD TYR 77 - QD2 LEU 31 7.23 +/- 1.33 12.934% * 7.0860% (0.80 0.26 0.02) = 1.505% kept HN GLY 59 - QD2 LEU 31 6.58 +/- 2.00 20.548% * 0.1057% (0.15 0.02 0.02) = 0.036% HD22 ASN 88 - QD2 LEU 31 14.24 +/- 2.70 1.513% * 0.5721% (0.84 0.02 0.02) = 0.014% Distance limit 3.83 A violated in 0 structures by 0.03 A, kept. Peak 1665 (7.74, 0.33, 23.43 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 4.38, residual support = 8.75: HN LYS+ 34 - QD2 LEU 31 4.06 +/- 0.84 92.479% * 99.8430% (0.99 4.38 8.75) = 99.987% kept HN THR 42 - QD2 LEU 31 10.02 +/- 1.23 7.521% * 0.1570% (0.34 0.02 0.02) = 0.013% Distance limit 4.73 A violated in 0 structures by 0.07 A, kept. Peak 1666 (8.06, 0.33, 23.43 ppm): 6 chemical-shift based assignments, quality = 0.9, support = 5.25, residual support = 12.9: HN LEU 35 - QD2 LEU 31 3.85 +/- 1.00 58.854% * 46.3915% (0.92 4.82 9.96) = 58.377% kept HN ASP- 30 - QD2 LEU 31 5.03 +/- 1.14 36.679% * 53.0594% (0.87 5.87 17.03) = 41.611% kept HN ASP- 54 - QD2 LEU 31 11.74 +/- 1.10 2.193% * 0.1097% (0.53 0.02 0.02) = 0.005% HN PHE 91 - QD2 LEU 31 15.92 +/- 2.65 1.057% * 0.2013% (0.97 0.02 0.02) = 0.005% HN LYS+ 92 - QD2 LEU 31 17.49 +/- 3.39 1.009% * 0.0711% (0.34 0.02 0.02) = 0.002% HN VAL 114 - QD2 LEU 31 41.97 +/-13.08 0.208% * 0.1670% (0.80 0.02 0.02) = 0.001% Distance limit 4.58 A violated in 0 structures by 0.02 A, kept. Peak 1667 (8.18, 0.33, 23.43 ppm): 10 chemical-shift based assignments, quality = 0.867, support = 7.04, residual support = 147.7: HN LEU 31 - QD2 LEU 31 3.38 +/- 0.96 79.817% * 97.8765% (0.87 7.05 147.79) = 99.929% kept HN GLY 64 - QD2 LEU 31 7.44 +/- 1.50 13.113% * 0.2873% (0.90 0.02 0.02) = 0.048% HN GLY 86 - QD2 LEU 31 15.50 +/- 1.56 1.337% * 0.2873% (0.90 0.02 0.02) = 0.005% HN MET 96 - QD2 LEU 31 19.48 +/- 4.77 1.199% * 0.3196% (1.00 0.02 0.02) = 0.005% HN LYS+ 99 - QD2 LEU 31 19.78 +/- 5.33 1.178% * 0.3140% (0.98 0.02 0.02) = 0.005% HN GLY 87 - QD2 LEU 31 15.93 +/- 1.74 1.245% * 0.2957% (0.92 0.02 0.02) = 0.005% HN GLY 108 - QD2 LEU 31 29.86 +/- 9.85 0.438% * 0.3140% (0.98 0.02 0.02) = 0.002% HN TYR 107 - QD2 LEU 31 28.18 +/- 9.40 0.708% * 0.1436% (0.45 0.02 0.02) = 0.001% HN ALA 116 - QD2 LEU 31 46.26 +/-14.28 0.599% * 0.0634% (0.20 0.02 0.02) = 0.000% HN SER 113 - QD2 LEU 31 39.42 +/-12.73 0.365% * 0.0989% (0.31 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 1668 (8.74, 0.33, 23.43 ppm): 2 chemical-shift based assignments, quality = 0.999, support = 8.69, residual support = 121.5: HN LYS+ 32 - QD2 LEU 31 3.00 +/- 0.82 80.698% * 99.7830% (1.00 8.70 121.57) = 99.948% kept HN LYS+ 20 - QD2 LEU 31 8.11 +/- 1.86 19.302% * 0.2170% (0.95 0.02 0.02) = 0.052% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 1669 (1.82, 0.33, 23.43 ppm): 7 chemical-shift based assignments, quality = 0.773, support = 3.54, residual support = 45.1: HG LEU 35 - QD2 LEU 31 3.91 +/- 1.99 24.419% * 28.0379% (0.95 2.78 9.96) = 32.650% kept HG2 LYS+ 32 - QD2 LEU 31 4.30 +/- 1.11 17.724% * 34.8592% (0.57 5.78 121.57) = 29.463% kept HB2 LEU 35 - QD2 LEU 31 3.99 +/- 1.61 19.978% * 26.9608% (0.95 2.68 9.96) = 25.686% kept HB2 LEU 50 - QD2 LEU 31 4.01 +/- 1.46 26.880% * 9.4028% (0.45 1.97 29.00) = 12.053% kept HB3 LYS+ 58 - QD2 LEU 31 7.30 +/- 2.02 5.512% * 0.4867% (0.29 0.16 0.02) = 0.128% kept HB3 MET 46 - QD2 LEU 31 9.36 +/- 1.50 1.246% * 0.2130% (1.00 0.02 0.02) = 0.013% QG2 THR 10 - QD2 LEU 31 6.77 +/- 1.69 4.240% * 0.0397% (0.19 0.02 0.02) = 0.008% Distance limit 3.23 A violated in 0 structures by 0.10 A, kept. Peak 1670 (1.82, 0.66, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1671 (3.94, 1.26, 27.31 ppm): 6 chemical-shift based assignments, quality = 0.176, support = 0.392, residual support = 1.51: HD3 PRO 23 - HG LEU 50 6.65 +/- 1.60 36.645% * 54.1289% (0.17 0.45 1.85) = 80.971% kept HA2 GLY 76 - HG LEU 50 11.11 +/- 1.41 10.104% * 27.2908% (0.16 0.25 0.02) = 11.256% kept HA LEU 28 - HG LEU 50 6.09 +/- 0.94 42.240% * 3.0903% (0.22 0.02 0.02) = 5.328% kept HA GLU- 36 - HG LEU 50 11.73 +/- 1.20 7.308% * 5.6685% (0.40 0.02 0.02) = 1.691% kept QA GLY 87 - HG LEU 50 17.89 +/- 1.62 2.066% * 5.5563% (0.39 0.02 0.02) = 0.469% kept QA GLY 86 - HG LEU 50 19.08 +/- 1.40 1.636% * 4.2652% (0.30 0.02 0.02) = 0.285% kept Distance limit 5.02 A violated in 2 structures by 0.53 A, kept. Not enough quality. Peak unassigned. Peak 1672 (1.84, 3.61, 61.28 ppm): 13 chemical-shift based assignments, quality = 0.751, support = 4.83, residual support = 138.5: O T QB LYS+ 32 - HA LYS+ 32 2.16 +/- 0.01 40.057% * 42.2498% (0.87 10.0 10.00 4.71 161.55) = 67.684% kept T HB2 LEU 35 - HA LYS+ 32 3.13 +/- 1.02 24.028% * 16.0697% (0.33 1.0 10.00 4.11 41.41) = 15.442% kept O T HG2 LYS+ 32 - HA LYS+ 32 3.54 +/- 0.19 9.099% * 36.0029% (0.74 10.0 10.00 5.90 161.55) = 13.101% kept HG LEU 35 - HA LYS+ 32 3.58 +/- 1.13 19.036% * 4.9190% (0.33 1.0 1.00 6.12 41.41) = 3.745% kept QG2 THR 10 - HA LYS+ 32 8.52 +/- 3.05 2.185% * 0.1992% (0.14 1.0 1.00 0.58 0.02) = 0.017% T HG3 PRO 17 - HA LYS+ 32 17.52 +/- 4.22 0.381% * 0.4086% (0.84 1.0 10.00 0.02 0.02) = 0.006% HB2 LEU 50 - HA LYS+ 32 6.98 +/- 1.76 1.891% * 0.0409% (0.84 1.0 1.00 0.02 4.15) = 0.003% QB GLU- 60 - HA LYS+ 32 8.02 +/- 1.36 1.060% * 0.0131% (0.27 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 58 - HA LYS+ 32 11.68 +/- 2.36 0.477% * 0.0248% (0.51 1.0 1.00 0.02 0.02) = 0.000% HB VAL 82 - HA LYS+ 32 13.04 +/- 1.91 0.223% * 0.0422% (0.87 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 46 - HA LYS+ 32 9.09 +/- 1.70 0.711% * 0.0093% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA LYS+ 32 10.52 +/- 2.08 0.612% * 0.0087% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 69 - HA LYS+ 32 13.25 +/- 1.41 0.241% * 0.0117% (0.24 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 1673 (1.33, 3.61, 61.28 ppm): 10 chemical-shift based assignments, quality = 0.894, support = 3.59, residual support = 39.6: HB3 LEU 35 - HA LYS+ 32 3.49 +/- 0.88 56.440% * 84.9781% (0.90 3.73 41.41) = 95.727% kept QG2 THR 10 - HA LYS+ 32 8.52 +/- 3.05 16.311% * 12.6078% (0.86 0.58 0.02) = 4.105% kept HB3 LEU 28 - HA LYS+ 32 7.20 +/- 0.90 9.985% * 0.2794% (0.55 0.02 5.47) = 0.056% HG2 LYS+ 20 - HA LYS+ 32 9.61 +/- 2.11 5.073% * 0.4669% (0.92 0.02 0.02) = 0.047% HB2 LYS+ 20 - HA LYS+ 32 10.06 +/- 2.24 5.225% * 0.2794% (0.55 0.02 0.02) = 0.029% HG3 LYS+ 58 - HA LYS+ 32 11.33 +/- 1.72 2.199% * 0.4838% (0.95 0.02 0.02) = 0.021% HB3 LYS+ 21 - HA LYS+ 32 12.85 +/- 1.60 1.708% * 0.2029% (0.40 0.02 0.02) = 0.007% HG3 ARG+ 47 - HA LYS+ 32 11.47 +/- 2.01 2.590% * 0.1231% (0.24 0.02 0.02) = 0.006% QG LYS+ 109 - HA LYS+ 32 33.49 +/-12.23 0.433% * 0.1231% (0.24 0.02 0.02) = 0.001% QG LYS+ 120 - HA LYS+ 32 60.81 +/-16.56 0.035% * 0.4556% (0.90 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.12 A, kept. Peak 1674 (1.08, 3.61, 61.28 ppm): 7 chemical-shift based assignments, quality = 0.545, support = 5.64, residual support = 158.9: O T HG3 LYS+ 32 - HA LYS+ 32 4.09 +/- 0.15 40.361% * 95.1595% (0.55 10.0 10.00 5.73 161.55) = 98.335% kept HB3 LEU 50 - HA LYS+ 32 6.60 +/- 1.82 17.814% * 2.0868% (0.27 1.0 1.00 0.89 4.15) = 0.952% kept QG2 THR 10 - HA LYS+ 32 8.52 +/- 3.05 11.592% * 1.1773% (0.23 1.0 1.00 0.58 0.02) = 0.349% kept QD2 LEU 71 - HA LYS+ 32 7.85 +/- 1.30 8.718% * 1.3427% (0.27 1.0 1.00 0.57 0.22) = 0.300% kept QB ALA 81 - HA LYS+ 32 6.99 +/- 2.76 16.942% * 0.1346% (0.78 1.0 1.00 0.02 0.02) = 0.058% HG3 LYS+ 20 - HA LYS+ 32 10.47 +/- 1.96 2.831% * 0.0419% (0.24 1.0 1.00 0.02 0.02) = 0.003% QG2 THR 11 - HA LYS+ 32 12.73 +/- 2.70 1.742% * 0.0573% (0.33 1.0 1.00 0.02 0.02) = 0.003% Distance limit 3.69 A violated in 0 structures by 0.23 A, kept. Peak 1675 (0.62, 3.61, 61.28 ppm): 3 chemical-shift based assignments, quality = 0.472, support = 3.23, residual support = 41.4: QD1 LEU 35 - HA LYS+ 32 3.01 +/- 1.12 76.686% * 98.5380% (0.47 3.24 41.41) = 99.869% kept QD2 LEU 68 - HA LYS+ 32 7.09 +/- 1.88 19.568% * 0.2785% (0.22 0.02 0.20) = 0.072% QB ALA 24 - HA LYS+ 32 11.47 +/- 1.25 3.746% * 1.1835% (0.92 0.02 0.02) = 0.059% Distance limit 3.67 A violated in 1 structures by 0.21 A, kept. Peak 1676 (0.97, 3.61, 61.28 ppm): 5 chemical-shift based assignments, quality = 0.921, support = 0.524, residual support = 0.152: QG2 VAL 43 - HA LYS+ 32 5.58 +/- 1.28 39.601% * 58.6908% (0.96 0.55 0.02) = 74.528% kept QG2 THR 41 - HA LYS+ 32 8.40 +/- 1.71 19.396% * 40.1342% (0.81 0.45 0.55) = 24.962% kept QG1 VAL 43 - HA LYS+ 32 6.22 +/- 1.30 28.434% * 0.3754% (0.17 0.02 0.02) = 0.342% kept HG LEU 57 - HA LYS+ 32 10.08 +/- 1.98 10.760% * 0.4242% (0.19 0.02 0.02) = 0.146% kept HG3 ARG+ 74 - HA LYS+ 32 16.29 +/- 1.77 1.809% * 0.3754% (0.17 0.02 0.02) = 0.022% Distance limit 3.94 A violated in 3 structures by 0.89 A, kept. Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 1677 (3.59, 1.85, 32.48 ppm): 4 chemical-shift based assignments, quality = 0.603, support = 4.71, residual support = 161.5: O T HA LYS+ 32 - QB LYS+ 32 2.16 +/- 0.01 94.812% * 99.6294% (0.60 10.0 10.00 4.71 161.55) = 99.993% kept HA ALA 24 - QB LYS+ 32 11.16 +/- 1.71 2.005% * 0.1639% (0.99 1.0 1.00 0.02 0.02) = 0.003% HD3 PRO 17 - QB LYS+ 32 17.47 +/- 4.00 2.030% * 0.1610% (0.97 1.0 1.00 0.02 0.02) = 0.003% HA2 GLY 25 - QB LYS+ 32 11.08 +/- 1.68 1.153% * 0.0457% (0.28 1.0 1.00 0.02 0.02) = 0.001% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 1678 (3.60, 1.83, 26.66 ppm): 4 chemical-shift based assignments, quality = 0.746, support = 5.75, residual support = 157.1: O T HA LYS+ 32 - HG2 LYS+ 32 3.54 +/- 0.19 83.511% * 81.1491% (0.74 10.0 10.00 5.90 161.55) = 97.243% kept T HD3 PRO 17 - HG2 LYS+ 32 20.43 +/- 4.31 10.238% * 18.7282% (0.97 1.0 10.00 0.35 0.02) = 2.751% kept HA ALA 24 - HG2 LYS+ 32 11.56 +/- 1.41 3.268% * 0.1041% (0.95 1.0 1.00 0.02 0.02) = 0.005% HA2 GLY 25 - HG2 LYS+ 32 11.32 +/- 1.37 2.984% * 0.0186% (0.17 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.78 A violated in 0 structures by 0.01 A, kept. Peak 1679 (1.84, 1.10, 26.66 ppm): 11 chemical-shift based assignments, quality = 0.867, support = 4.95, residual support = 161.2: O T HG2 LYS+ 32 - HG3 LYS+ 32 1.75 +/- 0.00 62.699% * 56.4895% (0.96 10.0 10.00 5.13 161.55) = 77.360% kept O QB LYS+ 32 - HG3 LYS+ 32 2.20 +/- 0.06 31.710% * 32.2673% (0.55 10.0 1.00 4.37 161.55) = 22.348% kept T HG LEU 35 - HG3 LYS+ 32 7.29 +/- 1.15 1.198% * 11.0232% (0.66 1.0 10.00 0.56 41.41) = 0.289% kept HB2 LEU 35 - HG3 LYS+ 32 6.82 +/- 0.83 1.235% * 0.0391% (0.66 1.0 1.00 0.02 41.41) = 0.001% HB2 LEU 50 - HG3 LYS+ 32 8.66 +/- 1.99 0.817% * 0.0569% (0.97 1.0 1.00 0.02 4.15) = 0.001% HG3 PRO 17 - HG3 LYS+ 32 20.15 +/- 4.83 0.744% * 0.0300% (0.51 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 46 - HG3 LYS+ 32 11.41 +/- 1.54 0.267% * 0.0277% (0.47 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG3 LYS+ 32 10.98 +/- 2.73 0.451% * 0.0123% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 58 - HG3 LYS+ 32 12.08 +/- 2.86 0.371% * 0.0127% (0.22 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HG3 LYS+ 32 11.08 +/- 2.74 0.415% * 0.0090% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB VAL 82 - HG3 LYS+ 32 15.69 +/- 1.49 0.094% * 0.0323% (0.55 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 1680 (3.60, 1.10, 26.66 ppm): 4 chemical-shift based assignments, quality = 0.74, support = 5.72, residual support = 161.4: O T HA LYS+ 32 - HG3 LYS+ 32 4.09 +/- 0.15 85.652% * 98.5843% (0.74 10.0 10.00 5.73 161.55) = 99.893% kept T HA ALA 24 - HG3 LYS+ 32 12.28 +/- 1.84 6.783% * 1.2644% (0.95 1.0 10.00 0.02 0.02) = 0.101% kept HD3 PRO 17 - HG3 LYS+ 32 21.05 +/- 4.40 3.197% * 0.1287% (0.97 1.0 1.00 0.02 0.02) = 0.005% HA2 GLY 25 - HG3 LYS+ 32 11.75 +/- 1.48 4.368% * 0.0226% (0.17 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.98 A violated in 0 structures by 0.14 A, kept. Peak 1681 (2.61, 1.51, 29.90 ppm): 30 chemical-shift based assignments, quality = 0.421, support = 4.21, residual support = 153.8: O HE2 LYS+ 32 - QD LYS+ 32 2.28 +/- 0.13 57.344% * 78.7692% (0.41 10.0 4.34 161.55) = 93.902% kept HB3 ASP- 6 - QD LYS+ 21 4.31 +/- 1.53 19.199% * 12.6331% (0.55 1.0 2.39 40.84) = 5.042% kept QB ASN 29 - QD LYS+ 32 4.53 +/- 1.44 12.837% * 3.1612% (0.96 1.0 0.34 8.12) = 0.844% kept HB3 TYR 5 - QD LYS+ 21 6.77 +/- 0.63 2.570% * 3.7199% (0.17 1.0 2.34 3.47) = 0.199% kept QE LYS+ 99 - QD LYS+ 21 22.60 +/- 8.28 1.300% * 0.1083% (0.56 1.0 0.02 0.02) = 0.003% HB3 ASP- 75 - QD LYS+ 21 8.43 +/- 1.43 1.564% * 0.0786% (0.41 1.0 0.02 0.02) = 0.003% QE LYS+ 99 - QD LYS+ 32 19.74 +/- 6.77 0.300% * 0.1812% (0.94 1.0 0.02 0.02) = 0.001% HB3 HIS 80 - QD LYS+ 32 11.32 +/- 1.66 0.558% * 0.0933% (0.49 1.0 0.02 0.02) = 0.001% QB MET 102 - QD LYS+ 21 24.27 +/- 8.55 0.797% * 0.0513% (0.27 1.0 0.02 0.02) = 0.001% QB ASN 29 - QD LYS+ 21 14.10 +/- 2.23 0.364% * 0.1105% (0.58 1.0 0.02 0.02) = 0.001% HB3 ASP- 6 - QD LYS+ 32 16.23 +/- 2.09 0.218% * 0.1769% (0.92 1.0 0.02 0.02) = 0.001% HB3 ASP- 70 - QD LYS+ 32 12.75 +/- 1.06 0.367% * 0.0933% (0.49 1.0 0.02 0.02) = 0.001% HB3 ASP- 75 - QD LYS+ 32 17.08 +/- 2.11 0.214% * 0.1316% (0.69 1.0 0.02 0.02) = 0.001% HE2 LYS+ 32 - QD LYS+ 21 14.08 +/- 3.41 0.552% * 0.0471% (0.25 1.0 0.02 0.02) = 0.001% HB3 TYR 5 - QD LYS+ 32 13.39 +/- 1.82 0.459% * 0.0533% (0.28 1.0 0.02 0.02) = 0.001% HB3 HIS 80 - QD LYS+ 21 13.73 +/- 1.38 0.295% * 0.0557% (0.29 1.0 0.02 0.02) = 0.000% QB MET 102 - QD LYS+ 32 21.40 +/- 6.06 0.156% * 0.0859% (0.45 1.0 0.02 0.02) = 0.000% HB3 ASP- 93 - QD LYS+ 32 19.57 +/- 4.97 0.163% * 0.0788% (0.41 1.0 0.02 0.02) = 0.000% HB3 ASP- 70 - QD LYS+ 21 16.70 +/- 1.17 0.162% * 0.0557% (0.29 1.0 0.02 0.02) = 0.000% HB3 ASP- 93 - QD LYS+ 21 22.32 +/- 5.66 0.137% * 0.0471% (0.25 1.0 0.02 0.02) = 0.000% HB3 ASP- 6 - QD LYS+ 118 57.65 +/-18.90 0.129% * 0.0410% (0.21 1.0 0.02 0.02) = 0.000% HB3 ASP- 75 - QD LYS+ 118 58.31 +/-19.25 0.073% * 0.0305% (0.16 1.0 0.02 0.02) = 0.000% QB ASN 29 - QD LYS+ 118 50.47 +/-14.72 0.052% * 0.0428% (0.22 1.0 0.02 0.02) = 0.000% HB3 TYR 5 - QD LYS+ 118 57.24 +/-18.18 0.090% * 0.0123% (0.06 1.0 0.02 0.02) = 0.000% HE2 LYS+ 32 - QD LYS+ 118 55.34 +/-16.15 0.030% * 0.0182% (0.09 1.0 0.02 0.02) = 0.000% QE LYS+ 99 - QD LYS+ 118 42.97 +/- 6.24 0.011% * 0.0420% (0.22 1.0 0.02 0.02) = 0.000% HB3 HIS 80 - QD LYS+ 118 55.20 +/-14.49 0.020% * 0.0216% (0.11 1.0 0.02 0.02) = 0.000% HB3 ASP- 70 - QD LYS+ 118 58.09 +/-17.60 0.017% * 0.0216% (0.11 1.0 0.02 0.02) = 0.000% QB MET 102 - QD LYS+ 118 40.36 +/- 4.51 0.013% * 0.0199% (0.10 1.0 0.02 0.02) = 0.000% HB3 ASP- 93 - QD LYS+ 118 53.02 +/-10.37 0.008% * 0.0182% (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 1682 (2.63, 3.61, 61.28 ppm): 9 chemical-shift based assignments, quality = 0.855, support = 5.52, residual support = 154.7: HE2 LYS+ 32 - HA LYS+ 32 5.25 +/- 0.47 59.026% * 89.3805% (0.87 5.73 161.55) = 95.554% kept QB ASN 29 - HA LYS+ 32 7.11 +/- 0.53 25.769% * 9.4152% (0.51 1.03 8.12) = 4.394% kept HB3 ASP- 70 - HA LYS+ 32 13.46 +/- 1.18 3.853% * 0.3293% (0.92 0.02 0.02) = 0.023% HB3 ASP- 6 - HA LYS+ 32 15.49 +/- 1.85 2.782% * 0.1561% (0.44 0.02 0.02) = 0.008% QB MET 102 - HA LYS+ 32 23.68 +/- 6.48 1.202% * 0.3214% (0.90 0.02 0.02) = 0.007% QE LYS+ 99 - HA LYS+ 32 21.53 +/- 7.19 2.233% * 0.1695% (0.47 0.02 0.02) = 0.007% QB ASP- 105 - HA LYS+ 32 26.27 +/- 8.44 1.959% * 0.0968% (0.27 0.02 0.02) = 0.003% HB3 ASP- 75 - HA LYS+ 32 16.59 +/- 1.93 2.339% * 0.0775% (0.22 0.02 0.02) = 0.003% QB ASP- 112 - HA LYS+ 32 40.54 +/-13.18 0.837% * 0.0537% (0.15 0.02 0.02) = 0.001% Distance limit 5.28 A violated in 0 structures by 0.09 A, kept. Peak 1683 (2.98, 3.61, 61.28 ppm): 7 chemical-shift based assignments, quality = 0.929, support = 5.38, residual support = 159.7: HE3 LYS+ 32 - HA LYS+ 32 4.59 +/- 0.69 65.295% * 95.6545% (0.94 5.44 161.55) = 98.853% kept HG2 MET 26 - HA LYS+ 32 9.29 +/- 2.57 20.695% * 3.3613% (0.19 0.93 0.47) = 1.101% kept HD3 ARG+ 47 - HA LYS+ 32 11.04 +/- 2.00 6.806% * 0.1918% (0.51 0.02 0.02) = 0.021% HB2 ASP- 52 - HA LYS+ 32 12.97 +/- 1.41 3.379% * 0.2648% (0.71 0.02 0.02) = 0.014% HB3 PHE 91 - HA LYS+ 32 18.60 +/- 4.58 1.482% * 0.3449% (0.92 0.02 0.02) = 0.008% HB2 ASP- 55 - HA LYS+ 32 17.85 +/- 1.51 1.313% * 0.1014% (0.27 0.02 0.02) = 0.002% HB2 TYR 100 - HA LYS+ 32 23.49 +/- 6.22 1.030% * 0.0812% (0.22 0.02 0.02) = 0.001% Distance limit 5.03 A violated in 0 structures by 0.07 A, kept. Peak 1684 (2.63, 1.83, 26.66 ppm): 9 chemical-shift based assignments, quality = 0.933, support = 5.71, residual support = 157.5: O HE2 LYS+ 32 - HG2 LYS+ 32 3.28 +/- 0.52 64.649% * 94.4050% (0.95 10.0 5.79 161.55) = 97.367% kept QB ASN 29 - HG2 LYS+ 32 4.60 +/- 1.05 31.309% * 5.2642% (0.36 1.0 2.91 8.12) = 2.629% kept HB3 ASP- 70 - HG2 LYS+ 32 12.51 +/- 0.93 1.401% * 0.0961% (0.97 1.0 0.02 0.02) = 0.002% QB MET 102 - HG2 LYS+ 32 24.17 +/- 6.71 0.280% * 0.0955% (0.96 1.0 0.02 0.02) = 0.000% HB3 ASP- 6 - HG2 LYS+ 32 16.77 +/- 1.87 0.639% * 0.0297% (0.30 1.0 0.02 0.02) = 0.000% QB ASP- 105 - HG2 LYS+ 32 26.39 +/- 8.86 0.440% * 0.0396% (0.40 1.0 0.02 0.02) = 0.000% QE LYS+ 99 - HG2 LYS+ 32 22.24 +/- 7.45 0.518% * 0.0329% (0.33 1.0 0.02 0.02) = 0.000% HB3 ASP- 75 - HG2 LYS+ 32 17.35 +/- 1.93 0.598% * 0.0130% (0.13 1.0 0.02 0.02) = 0.000% QB ASP- 112 - HG2 LYS+ 32 40.52 +/-13.36 0.166% * 0.0240% (0.24 1.0 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 1685 (2.63, 1.10, 26.66 ppm): 9 chemical-shift based assignments, quality = 0.856, support = 5.78, residual support = 156.5: O HE2 LYS+ 32 - HG3 LYS+ 32 3.57 +/- 0.57 58.889% * 94.2973% (0.87 10.0 5.91 161.55) = 96.688% kept QB ASN 29 - HG3 LYS+ 32 4.70 +/- 1.27 35.568% * 5.3390% (0.51 1.0 1.93 8.12) = 3.306% kept HB3 ASP- 70 - HG3 LYS+ 32 12.38 +/- 0.99 1.663% * 0.0995% (0.92 1.0 0.02 0.02) = 0.003% HB3 ASP- 6 - HG3 LYS+ 32 17.65 +/- 2.24 0.845% * 0.0471% (0.43 1.0 0.02 0.02) = 0.001% QB MET 102 - HG3 LYS+ 32 24.19 +/- 6.79 0.377% * 0.0971% (0.89 1.0 0.02 0.02) = 0.001% QE LYS+ 99 - HG3 LYS+ 32 22.23 +/- 7.62 0.586% * 0.0512% (0.47 1.0 0.02 0.02) = 0.001% HB3 ASP- 75 - HG3 LYS+ 32 18.03 +/- 2.42 1.034% * 0.0234% (0.22 1.0 0.02 0.02) = 0.000% QB ASP- 105 - HG3 LYS+ 32 26.47 +/- 9.00 0.794% * 0.0292% (0.27 1.0 0.02 0.02) = 0.000% QB ASP- 112 - HG3 LYS+ 32 40.66 +/-13.40 0.245% * 0.0162% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 1686 (2.98, 1.10, 26.66 ppm): 6 chemical-shift based assignments, quality = 0.966, support = 5.22, residual support = 161.5: O HE3 LYS+ 32 - HG3 LYS+ 32 3.26 +/- 0.41 94.817% * 99.7049% (0.97 10.0 5.22 161.55) = 99.996% kept HD3 ARG+ 47 - HG3 LYS+ 32 12.67 +/- 2.37 2.031% * 0.0726% (0.70 1.0 0.02 0.02) = 0.002% HB2 ASP- 52 - HG3 LYS+ 32 13.96 +/- 1.68 1.492% * 0.0896% (0.87 1.0 0.02 0.02) = 0.001% HB3 PHE 91 - HG3 LYS+ 32 20.74 +/- 4.63 0.614% * 0.0800% (0.78 1.0 0.02 0.02) = 0.001% HB2 TYR 100 - HG3 LYS+ 32 24.11 +/- 6.93 0.550% * 0.0375% (0.36 1.0 0.02 0.02) = 0.000% HB2 ASP- 55 - HG3 LYS+ 32 19.57 +/- 1.93 0.496% * 0.0154% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 1687 (2.99, 2.63, 42.52 ppm): 10 chemical-shift based assignments, quality = 0.797, support = 5.81, residual support = 161.6: O T HE3 LYS+ 32 - HE2 LYS+ 32 1.75 +/- 0.00 95.422% * 99.4668% (0.80 10.0 10.00 5.81 161.55) = 99.999% kept HD3 ARG+ 47 - HE2 LYS+ 32 12.39 +/- 2.35 0.371% * 0.0912% (0.73 1.0 1.00 0.02 0.02) = 0.000% HB2 TYR 100 - QE LYS+ 99 6.01 +/- 0.82 2.865% * 0.0091% (0.07 1.0 1.00 0.02 6.76) = 0.000% T HE3 LYS+ 32 - QE LYS+ 99 22.08 +/- 7.13 0.154% * 0.1634% (0.13 1.0 10.00 0.02 0.02) = 0.000% HB2 ASP- 52 - HE2 LYS+ 32 16.13 +/- 1.90 0.141% * 0.1031% (0.83 1.0 1.00 0.02 0.02) = 0.000% HD3 ARG+ 47 - QE LYS+ 99 18.44 +/- 6.29 0.545% * 0.0150% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 91 - HE2 LYS+ 32 20.44 +/- 4.14 0.086% * 0.0680% (0.55 1.0 1.00 0.02 0.02) = 0.000% HB2 TYR 100 - HE2 LYS+ 32 24.05 +/- 6.47 0.079% * 0.0553% (0.44 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 91 - QE LYS+ 99 15.87 +/- 3.54 0.229% * 0.0112% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 52 - QE LYS+ 99 23.71 +/- 7.28 0.108% * 0.0169% (0.14 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 1688 (2.63, 2.98, 42.52 ppm): 8 chemical-shift based assignments, quality = 0.835, support = 5.8, residual support = 161.4: O T HE2 LYS+ 32 - HE3 LYS+ 32 1.75 +/- 0.00 88.631% * 98.7598% (0.84 10.0 10.00 5.81 161.55) = 99.910% kept QB ASN 29 - HE3 LYS+ 32 5.16 +/- 1.71 10.713% * 0.7304% (0.19 1.0 1.00 0.66 8.12) = 0.089% T QE LYS+ 99 - HE3 LYS+ 32 22.08 +/- 7.13 0.144% * 0.1972% (0.17 1.0 10.00 0.02 0.02) = 0.000% HB3 ASP- 70 - HE3 LYS+ 32 14.17 +/- 1.19 0.181% * 0.0962% (0.81 1.0 1.00 0.02 0.02) = 0.000% QB ASP- 105 - HE3 LYS+ 32 26.04 +/- 8.75 0.124% * 0.0604% (0.51 1.0 1.00 0.02 0.02) = 0.000% QB MET 102 - HE3 LYS+ 32 23.91 +/- 6.45 0.065% * 0.0977% (0.83 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 6 - HE3 LYS+ 32 17.59 +/- 2.22 0.107% * 0.0175% (0.15 1.0 1.00 0.02 0.02) = 0.000% QB ASP- 112 - HE3 LYS+ 32 40.20 +/-13.21 0.035% * 0.0410% (0.35 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 1689 (3.85, 1.83, 26.66 ppm): 11 chemical-shift based assignments, quality = 0.695, support = 0.788, residual support = 0.867: HA1 GLY 64 - HG2 LYS+ 32 5.88 +/- 1.69 41.773% * 54.8706% (0.70 1.00 0.88 0.96) = 84.648% kept HB THR 41 - HG2 LYS+ 32 12.35 +/- 2.86 11.180% * 23.2350% (0.55 1.00 0.48 0.55) = 9.593% kept T HD2 PRO 17 - HG2 LYS+ 32 20.45 +/- 4.23 8.292% * 16.3172% (0.92 10.00 0.02 0.02) = 4.997% kept HB3 SER 67 - HG2 LYS+ 32 9.18 +/- 1.89 14.215% * 0.4301% (0.24 1.00 0.02 0.02) = 0.226% kept HA VAL 39 - HG2 LYS+ 32 12.73 +/- 1.63 6.041% * 0.8396% (0.47 1.00 0.02 0.02) = 0.187% kept HA LEU 68 - HG2 LYS+ 32 9.61 +/- 1.49 10.547% * 0.3021% (0.17 1.00 0.02 0.20) = 0.118% kept QB SER 95 - HG2 LYS+ 32 20.53 +/- 6.40 2.654% * 0.9766% (0.55 1.00 0.02 0.02) = 0.096% QB SER 103 - HG2 LYS+ 32 24.49 +/- 7.41 1.328% * 1.5470% (0.87 1.00 0.02 0.02) = 0.076% HB3 SER 45 - HG2 LYS+ 32 15.23 +/- 1.31 2.493% * 0.3021% (0.17 1.00 0.02 0.02) = 0.028% HA1 GLY 108 - HG2 LYS+ 32 35.79 +/-13.02 0.882% * 0.5324% (0.30 1.00 0.02 0.02) = 0.017% QB SER 113 - HG2 LYS+ 32 42.39 +/-14.42 0.594% * 0.6474% (0.36 1.00 0.02 0.02) = 0.014% Distance limit 4.07 A violated in 6 structures by 1.28 A, kept. Peak 1690 (8.73, 1.85, 32.48 ppm): 2 chemical-shift based assignments, quality = 0.862, support = 7.32, residual support = 161.6: O HN LYS+ 32 - QB LYS+ 32 2.62 +/- 0.24 98.117% * 99.8871% (0.86 10.0 7.32 161.55) = 99.998% kept HN LYS+ 20 - QB LYS+ 32 12.31 +/- 2.18 1.883% * 0.1129% (0.97 1.0 0.02 0.02) = 0.002% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 1691 (7.68, 1.85, 32.48 ppm): 3 chemical-shift based assignments, quality = 0.939, support = 6.61, residual support = 55.4: HN LYS+ 33 - QB LYS+ 32 3.47 +/- 0.39 88.688% * 97.6074% (0.94 6.62 55.48) = 99.840% kept HN GLY 72 - QB LYS+ 32 9.96 +/- 1.50 6.015% * 1.7004% (0.48 0.22 0.02) = 0.118% kept HN VAL 73 - QB LYS+ 32 10.35 +/- 1.73 5.297% * 0.6922% (0.48 0.09 0.02) = 0.042% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 1692 (3.85, 3.61, 61.28 ppm): 11 chemical-shift based assignments, quality = 0.764, support = 0.563, residual support = 0.431: T HD2 PRO 17 - HA LYS+ 32 18.25 +/- 3.86 6.516% * 68.7832% (0.92 10.00 0.27 0.02) = 45.397% kept HA1 GLY 64 - HA LYS+ 32 8.14 +/- 0.87 23.158% * 13.2291% (0.71 1.00 0.66 0.96) = 31.031% kept HB THR 41 - HA LYS+ 32 10.49 +/- 2.30 13.721% * 16.2158% (0.55 1.00 1.05 0.55) = 22.536% kept HA VAL 39 - HA LYS+ 32 10.13 +/- 1.14 12.011% * 0.2668% (0.47 1.00 0.02 0.02) = 0.325% kept HB3 SER 67 - HA LYS+ 32 10.51 +/- 2.36 14.605% * 0.1367% (0.24 1.00 0.02 0.02) = 0.202% kept QB SER 95 - HA LYS+ 32 19.65 +/- 6.05 5.138% * 0.3103% (0.55 1.00 0.02 0.02) = 0.161% kept HA LEU 68 - HA LYS+ 32 9.63 +/- 1.13 14.863% * 0.0960% (0.17 1.00 0.02 0.20) = 0.144% kept QB SER 103 - HA LYS+ 32 24.15 +/- 6.91 2.036% * 0.4915% (0.87 1.00 0.02 0.02) = 0.101% kept HB3 SER 45 - HA LYS+ 32 13.79 +/- 1.03 5.148% * 0.0960% (0.17 1.00 0.02 0.02) = 0.050% HA1 GLY 108 - HA LYS+ 32 35.77 +/-12.72 1.676% * 0.1691% (0.30 1.00 0.02 0.02) = 0.029% QB SER 113 - HA LYS+ 32 42.46 +/-14.08 1.128% * 0.2057% (0.36 1.00 0.02 0.02) = 0.023% Distance limit 4.61 A violated in 14 structures by 2.12 A, kept. Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 1693 (7.68, 3.61, 61.28 ppm): 4 chemical-shift based assignments, quality = 0.705, support = 7.72, residual support = 55.4: O HN LYS+ 33 - HA LYS+ 32 3.54 +/- 0.05 87.344% * 98.7805% (0.71 10.0 7.73 55.48) = 99.926% kept HN THR 42 - HA LYS+ 32 9.33 +/- 1.07 5.459% * 1.0816% (0.15 1.0 1.03 0.02) = 0.068% HN VAL 73 - HA LYS+ 32 11.00 +/- 1.45 3.685% * 0.1040% (0.74 1.0 0.02 0.02) = 0.004% HN GLY 72 - HA LYS+ 32 11.00 +/- 1.26 3.512% * 0.0339% (0.24 1.0 0.02 0.02) = 0.001% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 1694 (8.05, 3.61, 61.28 ppm): 7 chemical-shift based assignments, quality = 0.905, support = 8.56, residual support = 40.7: HN LEU 35 - HA LYS+ 32 3.29 +/- 0.55 80.392% * 83.8273% (0.92 8.72 41.41) = 97.031% kept HN ASP- 30 - HA LYS+ 32 6.47 +/- 0.49 13.771% * 14.7356% (0.44 3.23 19.11) = 2.922% kept HN ASP- 44 - HA LYS+ 32 10.06 +/- 0.96 3.475% * 0.8612% (0.40 0.21 0.02) = 0.043% HN PHE 91 - HA LYS+ 32 18.03 +/- 3.89 0.830% * 0.1823% (0.87 0.02 0.02) = 0.002% HN LYS+ 92 - HA LYS+ 32 20.02 +/- 4.69 0.593% * 0.1553% (0.74 0.02 0.02) = 0.001% HN ASP- 54 - HA LYS+ 32 16.22 +/- 1.52 0.830% * 0.0356% (0.17 0.02 0.02) = 0.000% HN VAL 114 - HA LYS+ 32 49.83 +/-15.96 0.110% * 0.2028% (0.97 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.01 A, kept. Peak 1695 (8.74, 3.61, 61.28 ppm): 2 chemical-shift based assignments, quality = 0.963, support = 8.32, residual support = 161.5: O HN LYS+ 32 - HA LYS+ 32 2.71 +/- 0.08 96.046% * 99.9012% (0.96 10.0 8.32 161.55) = 99.996% kept HN LYS+ 20 - HA LYS+ 32 11.99 +/- 2.52 3.954% * 0.0988% (0.95 1.0 0.02 0.02) = 0.004% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 1696 (8.11, 1.85, 32.48 ppm): 7 chemical-shift based assignments, quality = 0.716, support = 0.02, residual support = 0.0618: HN GLY 25 - QB LYS+ 32 10.22 +/- 1.67 29.235% * 14.0744% (0.68 0.02 0.02) = 31.323% kept HN GLU- 8 - QB LYS+ 32 12.78 +/- 2.67 19.597% * 19.7738% (0.96 0.02 0.02) = 29.499% kept HN LEU 71 - QB LYS+ 32 9.85 +/- 0.95 32.836% * 8.4235% (0.41 0.02 0.22) = 21.056% kept HN THR 2 - QB LYS+ 32 17.75 +/- 1.70 5.595% * 18.3756% (0.89 0.02 0.02) = 7.827% kept HN THR 106 - QB LYS+ 32 27.87 +/- 8.92 5.130% * 13.2548% (0.64 0.02 0.02) = 5.176% kept HN TYR 100 - QB LYS+ 32 20.82 +/- 5.71 6.183% * 6.3240% (0.31 0.02 0.02) = 2.977% kept HN LYS+ 119 - QB LYS+ 32 55.87 +/-15.84 1.424% * 19.7738% (0.96 0.02 0.02) = 2.143% kept Distance limit 4.01 A violated in 19 structures by 4.43 A, eliminated. Peak unassigned. Peak 1698 (4.33, 1.10, 26.66 ppm): 9 chemical-shift based assignments, quality = 0.764, support = 1.37, residual support = 7.98: HA ASN 29 - HG3 LYS+ 32 3.25 +/- 1.97 67.941% * 86.2294% (0.78 1.39 8.12) = 98.181% kept HB2 SER 67 - HG3 LYS+ 32 9.38 +/- 1.87 14.877% * 5.9184% (0.19 0.38 0.02) = 1.476% kept HA LYS+ 69 - HG3 LYS+ 32 13.68 +/- 1.64 3.995% * 1.4343% (0.89 0.02 0.02) = 0.096% HA ASP- 75 - HG3 LYS+ 32 16.31 +/- 2.34 3.858% * 1.4698% (0.92 0.02 0.02) = 0.095% HA LYS+ 66 - HG3 LYS+ 32 9.98 +/- 1.07 3.541% * 1.3478% (0.84 0.02 0.02) = 0.080% HA ALA 65 - HG3 LYS+ 32 9.46 +/- 1.46 3.311% * 0.6388% (0.40 0.02 0.02) = 0.035% HA ASP- 55 - HG3 LYS+ 32 17.42 +/- 1.81 0.845% * 1.1874% (0.74 0.02 0.02) = 0.017% HA VAL 82 - HG3 LYS+ 32 15.14 +/- 1.99 1.194% * 0.5300% (0.33 0.02 0.02) = 0.011% HA SER 95 - HG3 LYS+ 32 23.98 +/- 7.13 0.438% * 1.2441% (0.78 0.02 0.02) = 0.009% Distance limit 5.30 A violated in 0 structures by 0.03 A, kept. Peak 1699 (8.74, 1.10, 26.66 ppm): 2 chemical-shift based assignments, quality = 0.959, support = 8.25, residual support = 161.5: HN LYS+ 32 - HG3 LYS+ 32 3.01 +/- 0.32 98.814% * 99.7608% (0.96 8.25 161.55) = 99.997% kept HN LYS+ 20 - HG3 LYS+ 32 14.81 +/- 2.57 1.186% * 0.2392% (0.95 0.02 0.02) = 0.003% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 1701 (7.71, 1.83, 26.66 ppm): 3 chemical-shift based assignments, quality = 0.287, support = 4.19, residual support = 19.6: HN LYS+ 34 - HG2 LYS+ 32 4.81 +/- 0.68 83.436% * 77.4695% (0.27 4.31 20.17) = 97.049% kept HN THR 42 - HG2 LYS+ 32 10.89 +/- 1.35 9.092% * 17.4000% (0.93 0.28 0.02) = 2.375% kept HN VAL 73 - HG2 LYS+ 32 11.59 +/- 1.48 7.472% * 5.1305% (0.63 0.12 0.02) = 0.576% kept Distance limit 5.05 A violated in 0 structures by 0.10 A, kept. Peak 1702 (8.06, 1.83, 26.66 ppm): 7 chemical-shift based assignments, quality = 0.868, support = 4.05, residual support = 27.2: HN ASP- 30 - HG2 LYS+ 32 4.18 +/- 0.80 62.555% * 46.1830% (0.87 3.84 19.11) = 63.846% kept HN LEU 35 - HG2 LYS+ 32 5.45 +/- 0.48 30.805% * 53.0883% (0.87 4.42 41.41) = 36.141% kept HN PHE 91 - HG2 LYS+ 32 19.99 +/- 3.34 0.712% * 0.2534% (0.92 0.02 0.02) = 0.004% HN LEU 71 - HG2 LYS+ 32 10.63 +/- 1.01 4.072% * 0.0363% (0.13 0.02 0.22) = 0.003% HN ASP- 54 - HG2 LYS+ 32 17.71 +/- 1.51 0.966% * 0.1517% (0.55 0.02 0.02) = 0.003% HN VAL 114 - HG2 LYS+ 32 49.78 +/-16.30 0.283% * 0.2047% (0.74 0.02 0.02) = 0.001% HN LYS+ 92 - HG2 LYS+ 32 21.74 +/- 4.20 0.607% * 0.0827% (0.30 0.02 0.02) = 0.001% Distance limit 4.13 A violated in 0 structures by 0.07 A, kept. Peak 1703 (8.72, 1.83, 26.66 ppm): 2 chemical-shift based assignments, quality = 0.626, support = 8.52, residual support = 161.5: HN LYS+ 32 - HG2 LYS+ 32 1.97 +/- 0.49 98.599% * 99.6978% (0.63 8.52 161.55) = 99.996% kept HN LYS+ 20 - HG2 LYS+ 32 13.91 +/- 1.98 1.401% * 0.3022% (0.81 0.02 0.02) = 0.004% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 1705 (8.73, 2.98, 42.52 ppm): 2 chemical-shift based assignments, quality = 0.644, support = 7.85, residual support = 161.5: HN LYS+ 32 - HE3 LYS+ 32 3.92 +/- 0.77 96.190% * 99.6933% (0.64 7.85 161.55) = 99.988% kept HN LYS+ 20 - HE3 LYS+ 32 14.41 +/- 2.14 3.810% * 0.3067% (0.78 0.02 0.02) = 0.012% Distance limit 4.36 A violated in 0 structures by 0.11 A, kept. Peak 1706 (3.67, 2.63, 42.52 ppm): 4 chemical-shift based assignments, quality = 0.447, support = 0.02, residual support = 0.02: HA2 GLY 59 - HE2 LYS+ 32 10.67 +/- 3.10 32.621% * 50.7327% (0.55 0.02 0.02) = 48.873% kept HA VAL 43 - HE2 LYS+ 32 8.77 +/- 2.07 45.259% * 35.1598% (0.38 0.02 0.02) = 46.994% kept HA VAL 43 - QE LYS+ 99 19.67 +/- 6.82 17.344% * 5.7749% (0.06 0.02 0.02) = 2.958% kept HA2 GLY 59 - QE LYS+ 99 21.76 +/- 6.00 4.777% * 8.3326% (0.09 0.02 0.02) = 1.176% kept Distance limit 4.57 A violated in 17 structures by 2.78 A, eliminated. Peak unassigned. Peak 1707 (1.97, 1.49, 25.04 ppm): 7 chemical-shift based assignments, quality = 0.784, support = 5.63, residual support = 117.9: O HB2 LYS+ 33 - QG LYS+ 33 2.27 +/- 0.13 83.819% * 94.2019% (0.78 10.0 5.66 118.66) = 99.303% kept HB3 GLU- 36 - QG LYS+ 33 5.69 +/- 1.21 9.945% * 5.5338% (0.81 1.0 1.14 3.75) = 0.692% kept HG3 PRO 23 - QG LYS+ 33 8.84 +/- 1.42 2.405% * 0.0967% (0.81 1.0 0.02 0.02) = 0.003% HB2 MET 46 - QG LYS+ 33 9.22 +/- 1.87 1.799% * 0.0782% (0.65 1.0 0.02 0.02) = 0.002% HB3 MET 26 - QG LYS+ 33 10.58 +/- 1.57 1.145% * 0.0171% (0.14 1.0 0.02 0.02) = 0.000% HG2 PRO 17 - QG LYS+ 33 18.54 +/- 2.59 0.304% * 0.0553% (0.46 1.0 0.02 0.02) = 0.000% HB2 LEU 71 - QG LYS+ 33 12.55 +/- 1.03 0.584% * 0.0171% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 1708 (1.91, 1.49, 25.04 ppm): 8 chemical-shift based assignments, quality = 0.784, support = 5.69, residual support = 118.7: O HB3 LYS+ 33 - QG LYS+ 33 2.43 +/- 0.13 93.718% * 99.5953% (0.78 10.0 5.69 118.66) = 99.997% kept HB VAL 39 - QG LYS+ 33 8.78 +/- 1.49 3.929% * 0.0230% (0.18 1.0 0.02 0.02) = 0.001% HB2 LYS+ 66 - QG LYS+ 33 14.04 +/- 0.87 0.515% * 0.1023% (0.81 1.0 0.02 0.02) = 0.001% QB GLU- 94 - QG LYS+ 33 18.81 +/- 5.01 0.380% * 0.0976% (0.77 1.0 0.02 0.02) = 0.000% HB3 GLN 56 - QG LYS+ 33 19.23 +/- 1.50 0.204% * 0.0789% (0.62 1.0 0.02 0.02) = 0.000% QB GLU- 101 - QG LYS+ 33 20.37 +/- 6.25 0.368% * 0.0424% (0.33 1.0 0.02 0.02) = 0.000% HB3 GLU- 19 - QG LYS+ 33 15.68 +/- 2.18 0.437% * 0.0319% (0.25 1.0 0.02 0.02) = 0.000% QB GLU- 89 - QG LYS+ 33 15.46 +/- 1.89 0.449% * 0.0287% (0.23 1.0 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 1709 (2.94, 1.49, 25.04 ppm): 12 chemical-shift based assignments, quality = 0.81, support = 4.42, residual support = 118.6: O HD3 LYS+ 33 - QG LYS+ 33 2.24 +/- 0.08 55.031% * 49.7424% (0.81 10.0 4.62 118.66) = 58.331% kept O HE2 LYS+ 33 - QG LYS+ 33 2.58 +/- 0.37 39.296% * 49.7424% (0.81 10.0 4.13 118.66) = 41.652% kept HB2 ASP- 30 - QG LYS+ 33 7.11 +/- 1.14 2.963% * 0.2510% (0.28 1.0 0.30 0.93) = 0.016% HG2 MET 26 - QG LYS+ 33 9.48 +/- 2.14 1.348% * 0.0342% (0.56 1.0 0.02 0.02) = 0.001% HE3 LYS+ 58 - QG LYS+ 33 16.96 +/- 2.54 0.164% * 0.0497% (0.81 1.0 0.02 0.02) = 0.000% HB2 PHE 51 - QG LYS+ 33 15.60 +/- 1.32 0.180% * 0.0447% (0.73 1.0 0.02 0.02) = 0.000% HB2 ASP- 63 - QG LYS+ 33 12.04 +/- 1.44 0.418% * 0.0170% (0.28 1.0 0.02 0.02) = 0.000% HB3 TYR 107 - QG LYS+ 33 29.46 +/-11.45 0.119% * 0.0432% (0.70 1.0 0.02 0.02) = 0.000% HB2 ASP- 70 - QG LYS+ 33 15.57 +/- 1.19 0.185% * 0.0170% (0.28 1.0 0.02 0.02) = 0.000% HB3 PHE 16 - QG LYS+ 33 19.95 +/- 2.26 0.116% * 0.0224% (0.36 1.0 0.02 0.02) = 0.000% HB2 ASP- 55 - QG LYS+ 33 20.89 +/- 1.22 0.072% * 0.0282% (0.46 1.0 0.02 0.02) = 0.000% HD3 ARG+ 74 - QG LYS+ 33 18.59 +/- 1.58 0.108% * 0.0077% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 1710 (2.90, 1.49, 25.04 ppm): 9 chemical-shift based assignments, quality = 0.749, support = 6.03, residual support = 118.6: O HE3 LYS+ 33 - QG LYS+ 33 3.15 +/- 0.39 84.330% * 99.1117% (0.75 10.0 6.03 118.66) = 99.935% kept HB2 ASP- 30 - QG LYS+ 33 7.11 +/- 1.14 9.518% * 0.5405% (0.28 1.0 0.30 0.93) = 0.062% HB2 ASP- 63 - QG LYS+ 33 12.04 +/- 1.44 2.054% * 0.0366% (0.28 1.0 0.02 0.02) = 0.001% HB3 TYR 100 - QG LYS+ 33 21.16 +/- 6.71 0.996% * 0.0651% (0.49 1.0 0.02 0.02) = 0.001% HD3 ARG+ 74 - QG LYS+ 33 18.59 +/- 1.58 0.473% * 0.0651% (0.49 1.0 0.02 0.02) = 0.000% HB2 ASP- 70 - QG LYS+ 33 15.57 +/- 1.19 0.799% * 0.0366% (0.28 1.0 0.02 0.02) = 0.000% HB2 ASP- 54 - QG LYS+ 33 22.01 +/- 1.44 0.291% * 0.0963% (0.73 1.0 0.02 0.02) = 0.000% HB2 ASP- 83 - QG LYS+ 33 14.72 +/- 2.04 1.053% * 0.0212% (0.16 1.0 0.02 0.02) = 0.000% HB3 PHE 16 - QG LYS+ 33 19.95 +/- 2.26 0.485% * 0.0268% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 1711 (2.90, 1.97, 31.84 ppm): 9 chemical-shift based assignments, quality = 0.864, support = 5.07, residual support = 117.8: HE3 LYS+ 33 - HB2 LYS+ 33 4.25 +/- 0.44 65.167% * 96.9822% (0.87 5.10 118.66) = 99.302% kept HB2 ASP- 30 - HB2 LYS+ 33 6.37 +/- 1.21 25.520% * 1.6831% (0.32 0.24 0.93) = 0.675% kept HB2 ASP- 63 - HB2 LYS+ 33 12.49 +/- 1.55 3.171% * 0.1405% (0.32 0.02 0.02) = 0.007% HB3 TYR 100 - HB2 LYS+ 33 24.16 +/- 7.11 0.912% * 0.2499% (0.57 0.02 0.02) = 0.004% HD3 ARG+ 74 - HB2 LYS+ 33 19.06 +/- 1.82 0.828% * 0.2499% (0.57 0.02 0.02) = 0.003% HB2 ASP- 70 - HB2 LYS+ 33 15.86 +/- 1.25 1.418% * 0.1405% (0.32 0.02 0.02) = 0.003% HB2 ASP- 54 - HB2 LYS+ 33 23.22 +/- 1.72 0.464% * 0.3695% (0.84 0.02 0.02) = 0.003% HB2 ASP- 83 - HB2 LYS+ 33 16.99 +/- 2.16 1.798% * 0.0815% (0.19 0.02 0.02) = 0.002% HB3 PHE 16 - HB2 LYS+ 33 21.79 +/- 2.69 0.721% * 0.1027% (0.23 0.02 0.02) = 0.001% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 1712 (2.95, 1.97, 31.84 ppm): 9 chemical-shift based assignments, quality = 0.593, support = 4.17, residual support = 116.3: O HD3 LYS+ 33 - HB2 LYS+ 33 3.76 +/- 0.58 33.891% * 78.5450% (0.61 10.0 1.00 4.20 118.66) = 80.906% kept HE2 LYS+ 33 - HB2 LYS+ 33 3.88 +/- 0.71 32.210% * 15.8745% (0.61 1.0 1.00 4.04 118.66) = 15.541% kept HE3 LYS+ 32 - HB2 LYS+ 33 4.43 +/- 1.41 28.714% * 3.9133% (0.15 1.0 1.00 4.18 55.48) = 3.415% kept T HG2 MET 26 - HB2 LYS+ 33 9.08 +/- 1.90 3.670% * 1.2034% (0.93 1.0 10.00 0.02 0.02) = 0.134% kept HB2 PHE 51 - HB2 LYS+ 33 16.07 +/- 1.58 0.431% * 0.1053% (0.82 1.0 1.00 0.02 0.02) = 0.001% HE3 LYS+ 58 - HB2 LYS+ 33 17.51 +/- 2.91 0.437% * 0.0785% (0.61 1.0 1.00 0.02 0.02) = 0.001% HB3 TYR 107 - HB2 LYS+ 33 33.56 +/-12.36 0.268% * 0.1089% (0.84 1.0 1.00 0.02 0.02) = 0.001% HB2 ASP- 55 - HB2 LYS+ 33 22.13 +/- 1.37 0.157% * 0.1211% (0.94 1.0 1.00 0.02 0.02) = 0.001% HB3 PHE 91 - HB2 LYS+ 33 20.53 +/- 3.22 0.223% * 0.0499% (0.39 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 1713 (2.91, 1.90, 31.84 ppm): 10 chemical-shift based assignments, quality = 0.498, support = 4.44, residual support = 117.8: HE3 LYS+ 33 - HB3 LYS+ 33 3.24 +/- 0.92 31.537% * 49.0409% (0.79 1.0 4.33 118.66) = 55.467% kept O HD3 LYS+ 33 - HB3 LYS+ 33 3.55 +/- 0.38 24.145% * 36.6791% (0.13 10.0 4.57 118.66) = 31.761% kept HE2 LYS+ 33 - HB3 LYS+ 33 3.00 +/- 0.97 37.649% * 8.9178% (0.13 1.0 4.86 118.66) = 12.041% kept HB2 ASP- 30 - HB3 LYS+ 33 6.40 +/- 0.88 4.863% * 4.1163% (0.84 1.0 0.34 0.93) = 0.718% kept HB2 ASP- 63 - HB3 LYS+ 33 11.58 +/- 1.87 0.883% * 0.2431% (0.84 1.0 0.02 0.02) = 0.008% HB2 ASP- 70 - HB3 LYS+ 33 15.39 +/- 1.42 0.301% * 0.2431% (0.84 1.0 0.02 0.02) = 0.003% HD3 ARG+ 74 - HB3 LYS+ 33 19.26 +/- 1.54 0.155% * 0.2710% (0.94 1.0 0.02 0.02) = 0.002% HB3 PHE 16 - HB3 LYS+ 33 22.40 +/- 2.86 0.121% * 0.2170% (0.75 1.0 0.02 0.02) = 0.001% HB2 ASP- 54 - HB3 LYS+ 33 23.25 +/- 1.45 0.079% * 0.2351% (0.82 1.0 0.02 0.02) = 0.001% HE3 LYS+ 58 - HB3 LYS+ 33 17.27 +/- 2.85 0.266% * 0.0367% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 1714 (2.99, 1.90, 31.84 ppm): 6 chemical-shift based assignments, quality = 0.753, support = 3.13, residual support = 55.4: HE3 LYS+ 32 - HB3 LYS+ 33 3.35 +/- 1.26 91.513% * 97.4222% (0.75 3.13 55.48) = 99.945% kept HD3 ARG+ 47 - HB3 LYS+ 33 13.14 +/- 1.40 3.380% * 0.7608% (0.92 0.02 0.02) = 0.029% HB2 ASP- 52 - HB3 LYS+ 33 16.77 +/- 1.60 1.610% * 0.7693% (0.93 0.02 0.02) = 0.014% HB2 TYR 100 - HB3 LYS+ 33 24.25 +/- 7.05 1.079% * 0.5636% (0.68 0.02 0.02) = 0.007% HB3 PHE 91 - HB3 LYS+ 33 20.75 +/- 3.28 0.885% * 0.3480% (0.42 0.02 0.02) = 0.003% HE2 LYS+ 58 - HB3 LYS+ 33 16.86 +/- 2.60 1.532% * 0.1359% (0.16 0.02 0.02) = 0.002% Distance limit 5.04 A violated in 0 structures by 0.04 A, kept. Peak 1715 (3.89, 1.90, 31.84 ppm): 12 chemical-shift based assignments, quality = 0.941, support = 5.1, residual support = 118.6: O HA LYS+ 33 - HB3 LYS+ 33 2.61 +/- 0.18 82.358% * 99.5185% (0.94 10.0 5.10 118.66) = 99.992% kept HB3 SER 27 - HB3 LYS+ 33 7.81 +/- 1.45 3.960% * 0.0524% (0.49 1.0 0.02 0.02) = 0.003% HA VAL 38 - HB3 LYS+ 33 11.31 +/- 1.05 1.112% * 0.0986% (0.93 1.0 0.02 0.02) = 0.001% HB THR 41 - HB3 LYS+ 33 11.19 +/- 2.97 4.351% * 0.0222% (0.21 1.0 0.02 0.02) = 0.001% HB3 SER 67 - HB3 LYS+ 33 11.51 +/- 1.76 1.232% * 0.0524% (0.49 1.0 0.02 0.02) = 0.001% HD3 PRO 23 - HB3 LYS+ 33 8.39 +/- 1.31 3.821% * 0.0154% (0.15 1.0 0.02 0.02) = 0.001% HA LEU 68 - HB3 LYS+ 33 12.35 +/- 1.26 0.879% * 0.0644% (0.61 1.0 0.02 0.02) = 0.001% HB3 SER 45 - HB3 LYS+ 33 13.96 +/- 1.51 0.656% * 0.0644% (0.61 1.0 0.02 0.02) = 0.001% HA VAL 39 - HB3 LYS+ 33 12.50 +/- 1.03 0.855% * 0.0277% (0.26 1.0 0.02 0.02) = 0.000% HA1 GLY 108 - HB3 LYS+ 33 35.52 +/-13.56 0.202% * 0.0446% (0.42 1.0 0.02 0.02) = 0.000% QB SER 95 - HB3 LYS+ 33 20.86 +/- 5.88 0.340% * 0.0222% (0.21 1.0 0.02 0.02) = 0.000% HA2 GLY 76 - HB3 LYS+ 33 18.84 +/- 1.36 0.233% * 0.0174% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 1716 (3.89, 1.97, 31.84 ppm): 12 chemical-shift based assignments, quality = 0.94, support = 4.96, residual support = 118.6: O HA LYS+ 33 - HB2 LYS+ 33 2.91 +/- 0.21 76.294% * 99.3812% (0.94 10.0 1.00 4.96 118.66) = 99.978% kept T HD3 PRO 23 - HB2 LYS+ 33 7.99 +/- 1.41 5.145% * 0.1533% (0.15 1.0 10.00 0.02 0.02) = 0.010% HB3 SER 27 - HB2 LYS+ 33 8.13 +/- 1.62 4.858% * 0.0523% (0.49 1.0 1.00 0.02 0.02) = 0.003% HA VAL 38 - HB2 LYS+ 33 10.50 +/- 1.36 1.966% * 0.0985% (0.93 1.0 1.00 0.02 0.02) = 0.003% HB THR 41 - HB2 LYS+ 33 11.00 +/- 2.82 5.997% * 0.0221% (0.21 1.0 1.00 0.02 0.02) = 0.002% HB3 SER 67 - HB2 LYS+ 33 11.85 +/- 1.86 1.464% * 0.0523% (0.49 1.0 1.00 0.02 0.02) = 0.001% HA LEU 68 - HB2 LYS+ 33 12.48 +/- 1.32 1.115% * 0.0643% (0.61 1.0 1.00 0.02 0.02) = 0.001% HB3 SER 45 - HB2 LYS+ 33 13.86 +/- 2.06 0.956% * 0.0643% (0.61 1.0 1.00 0.02 0.02) = 0.001% HA VAL 39 - HB2 LYS+ 33 12.08 +/- 0.79 1.157% * 0.0276% (0.26 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - HB2 LYS+ 33 35.31 +/-13.40 0.231% * 0.0446% (0.42 1.0 1.00 0.02 0.02) = 0.000% QB SER 95 - HB2 LYS+ 33 20.79 +/- 5.67 0.463% * 0.0221% (0.21 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 76 - HB2 LYS+ 33 18.29 +/- 1.55 0.354% * 0.0174% (0.16 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 1717 (3.90, 1.49, 25.04 ppm): 10 chemical-shift based assignments, quality = 0.678, support = 5.53, residual support = 118.6: O HA LYS+ 33 - QG LYS+ 33 2.45 +/- 0.45 83.186% * 99.5455% (0.68 10.0 5.53 118.66) = 99.986% kept HB3 SER 27 - QG LYS+ 33 8.52 +/- 1.60 4.199% * 0.1034% (0.70 1.0 0.02 0.02) = 0.005% HA VAL 38 - QG LYS+ 33 9.24 +/- 1.25 2.665% * 0.1069% (0.73 1.0 0.02 0.02) = 0.003% HD3 PRO 23 - QG LYS+ 33 8.71 +/- 1.25 5.219% * 0.0490% (0.33 1.0 0.02 0.02) = 0.003% HB3 SER 67 - QG LYS+ 33 11.99 +/- 1.78 1.574% * 0.0265% (0.18 1.0 0.02 0.02) = 0.001% HB3 SER 45 - QG LYS+ 33 11.52 +/- 1.83 1.081% * 0.0368% (0.25 1.0 0.02 0.02) = 0.000% HA LEU 68 - QG LYS+ 33 12.70 +/- 1.16 0.921% * 0.0368% (0.25 1.0 0.02 0.02) = 0.000% HA2 GLY 76 - QG LYS+ 33 17.66 +/- 1.60 0.362% * 0.0534% (0.36 1.0 0.02 0.02) = 0.000% QA GLY 86 - QG LYS+ 33 14.96 +/- 2.51 0.591% * 0.0209% (0.14 1.0 0.02 0.02) = 0.000% HA1 GLY 108 - QG LYS+ 33 31.06 +/-12.32 0.201% * 0.0209% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 1718 (4.38, 1.49, 25.04 ppm): 7 chemical-shift based assignments, quality = 0.565, support = 0.02, residual support = 0.02: HA VAL 4 - QG LYS+ 33 12.71 +/- 1.61 18.479% * 16.7281% (0.59 0.02 0.02) = 25.210% kept HA LYS+ 58 - QG LYS+ 33 15.60 +/- 2.21 9.539% * 22.5805% (0.80 0.02 0.02) = 17.565% kept HA ARG+ 110 - QG LYS+ 33 34.49 +/-13.43 8.908% * 22.9855% (0.81 0.02 0.02) = 16.699% kept HB2 SER 67 - QG LYS+ 33 11.67 +/- 1.81 24.460% * 7.1102% (0.25 0.02 0.02) = 14.183% kept HA1 GLY 59 - QG LYS+ 33 11.81 +/- 2.69 25.149% * 5.7442% (0.20 0.02 0.02) = 11.781% kept HA ASP- 70 - QG LYS+ 33 16.88 +/- 0.80 7.666% * 18.4463% (0.65 0.02 0.02) = 11.532% kept HA GLN 56 - QG LYS+ 33 18.66 +/- 1.50 5.799% * 6.4051% (0.23 0.02 0.02) = 3.029% kept Distance limit 4.35 A violated in 20 structures by 4.95 A, eliminated. Peak unassigned. Peak 1719 (4.38, 1.90, 31.84 ppm): 7 chemical-shift based assignments, quality = 0.616, support = 0.02, residual support = 0.02: HA VAL 4 - HB3 LYS+ 33 13.04 +/- 1.48 18.365% * 15.7430% (0.84 1.00 0.02 0.02) = 25.357% kept HB2 SER 67 - HB3 LYS+ 33 11.17 +/- 1.84 29.124% * 8.5445% (0.46 1.00 0.02 0.02) = 21.825% kept HA LYS+ 58 - HB3 LYS+ 33 15.77 +/- 2.43 10.987% * 17.3987% (0.93 1.00 0.02 0.02) = 16.766% kept T HA GLN 56 - HB3 LYS+ 33 19.57 +/- 1.44 5.161% * 27.0851% (0.15 10.00 0.02 0.02) = 12.261% kept HA ALA 65 - HB3 LYS+ 33 12.43 +/- 2.02 23.255% * 4.3771% (0.23 1.00 0.02 0.02) = 8.928% kept HA ARG+ 110 - HB3 LYS+ 33 39.39 +/-14.79 5.379% * 16.2045% (0.87 1.00 0.02 0.02) = 7.645% kept HA ASP- 70 - HB3 LYS+ 33 16.91 +/- 0.80 7.729% * 10.6471% (0.57 1.00 0.02 0.02) = 7.218% kept Distance limit 3.52 A violated in 20 structures by 5.87 A, eliminated. Peak unassigned. Peak 1720 (4.38, 1.97, 31.84 ppm): 8 chemical-shift based assignments, quality = 0.527, support = 0.02, residual support = 0.02: HA1 GLY 59 - HB2 LYS+ 33 11.90 +/- 2.98 18.352% * 9.1069% (0.39 0.02 0.02) = 19.593% kept HA VAL 4 - HB2 LYS+ 33 12.59 +/- 1.57 13.737% * 11.6546% (0.49 0.02 0.02) = 18.769% kept HB THR 42 - HB2 LYS+ 33 8.66 +/- 2.13 32.804% * 3.8795% (0.16 0.02 0.02) = 14.919% kept HA LYS+ 58 - HB2 LYS+ 33 16.08 +/- 2.36 6.134% * 19.2152% (0.82 0.02 0.02) = 13.817% kept HA ASP- 70 - HB2 LYS+ 33 17.27 +/- 0.92 4.716% * 20.9548% (0.89 0.02 0.02) = 11.584% kept HA ARG+ 110 - HB2 LYS+ 33 39.14 +/-14.58 3.975% * 21.3781% (0.91 0.02 0.02) = 9.961% kept HB2 SER 67 - HB2 LYS+ 33 11.41 +/- 1.78 17.279% * 3.8795% (0.16 0.02 0.02) = 7.859% kept HA GLN 56 - HB2 LYS+ 33 19.63 +/- 1.58 3.004% * 9.9314% (0.42 0.02 0.02) = 3.497% kept Distance limit 3.78 A violated in 17 structures by 3.80 A, eliminated. Peak unassigned. Peak 1721 (4.22, 3.89, 58.69 ppm): 24 chemical-shift based assignments, quality = 0.465, support = 0.02, residual support = 2.46: HA GLU- 3 - HA LEU 68 9.96 +/- 0.81 13.219% * 3.6693% (0.33 0.02 0.02) = 14.992% kept HB THR 2 - HA LEU 68 11.81 +/- 2.44 9.532% * 4.2300% (0.39 0.02 0.02) = 12.462% kept HB THR 85 - HA LYS+ 33 15.51 +/- 1.85 4.115% * 8.9519% (0.82 0.02 0.02) = 11.387% kept HA LYS+ 99 - HA LYS+ 33 23.14 +/- 6.97 2.737% * 8.4306% (0.77 0.02 0.02) = 7.132% kept HA MET 26 - HA LEU 68 8.40 +/- 0.70 21.859% * 0.9068% (0.08 0.02 39.84) = 6.127% kept HA LYS+ 92 - HA LYS+ 33 20.24 +/- 4.27 2.349% * 8.4306% (0.77 0.02 0.02) = 6.122% kept HA GLU- 3 - HA LYS+ 33 17.17 +/- 1.37 2.625% * 7.3130% (0.67 0.02 0.02) = 5.934% kept HA1 GLY 76 - HA LEU 68 11.91 +/- 1.01 8.403% * 1.7198% (0.16 0.02 0.02) = 4.467% kept HA MET 26 - HA LYS+ 33 13.22 +/- 1.95 7.269% * 1.8074% (0.16 0.02 0.02) = 4.061% kept HA THR 2 - HA LEU 68 12.39 +/- 1.35 6.831% * 1.8839% (0.17 0.02 0.02) = 3.978% kept HA ALA 116 - HA LYS+ 33 55.47 +/-17.65 1.536% * 8.1905% (0.75 0.02 0.02) = 3.889% kept HB THR 2 - HA LYS+ 33 20.69 +/- 1.24 1.459% * 8.4306% (0.77 0.02 0.02) = 3.802% kept HA GLU- 101 - HA LYS+ 33 25.20 +/- 7.46 1.653% * 4.4454% (0.41 0.02 0.02) = 2.272% kept HA1 GLY 76 - HA LYS+ 33 19.36 +/- 1.91 2.081% * 3.4276% (0.31 0.02 0.02) = 2.205% kept HA THR 2 - HA LYS+ 33 19.72 +/- 1.31 1.786% * 3.7546% (0.34 0.02 0.02) = 2.072% kept HA LYS+ 92 - HA LEU 68 24.26 +/- 4.16 1.215% * 4.2300% (0.39 0.02 0.02) = 1.588% kept HA THR 85 - HA LYS+ 33 16.52 +/- 1.29 3.157% * 1.5994% (0.15 0.02 0.02) = 1.561% kept HA LYS+ 99 - HA LEU 68 26.35 +/- 6.32 1.129% * 4.2300% (0.39 0.02 0.02) = 1.477% kept HB THR 85 - HA LEU 68 24.12 +/- 1.68 0.971% * 4.4916% (0.41 0.02 0.02) = 1.348% kept HA GLU- 94 - HA LYS+ 33 22.36 +/- 5.89 2.025% * 1.8074% (0.16 0.02 0.02) = 1.131% kept HA GLU- 101 - HA LEU 68 28.16 +/- 7.45 1.133% * 2.2305% (0.20 0.02 0.02) = 0.781% kept HA ALA 116 - HA LEU 68 57.72 +/-18.43 0.431% * 4.1096% (0.37 0.02 0.02) = 0.548% kept HA GLU- 94 - HA LEU 68 25.76 +/- 6.53 1.565% * 0.9068% (0.08 0.02 0.02) = 0.439% kept HA THR 85 - HA LEU 68 24.46 +/- 1.19 0.917% * 0.8025% (0.07 0.02 0.02) = 0.227% kept Distance limit 4.53 A violated in 20 structures by 2.82 A, eliminated. Peak unassigned. Peak 1722 (7.67, 3.89, 58.69 ppm): 6 chemical-shift based assignments, quality = 0.746, support = 6.78, residual support = 101.9: O HN LYS+ 33 - HA LYS+ 33 2.82 +/- 0.08 30.560% * 87.4149% (0.83 10.0 6.86 118.66) = 84.375% kept HN GLY 72 - HA LEU 68 2.60 +/- 0.75 42.019% * 10.6345% (0.30 1.0 6.66 10.70) = 14.114% kept HN VAL 73 - HA LEU 68 3.32 +/- 1.13 26.288% * 1.8188% (0.12 1.0 2.98 18.87) = 1.510% kept HN LYS+ 33 - HA LEU 68 10.57 +/- 1.07 0.704% * 0.0439% (0.42 1.0 0.02 0.02) = 0.001% HN GLY 72 - HA LYS+ 33 14.65 +/- 1.19 0.204% * 0.0636% (0.60 1.0 0.02 0.02) = 0.000% HN VAL 73 - HA LYS+ 33 14.63 +/- 1.26 0.225% * 0.0244% (0.23 1.0 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 1723 (7.77, 3.89, 58.69 ppm): 6 chemical-shift based assignments, quality = 0.7, support = 2.49, residual support = 3.6: HN GLU- 36 - HA LYS+ 33 3.68 +/- 0.38 59.563% * 92.3840% (0.72 2.56 3.75) = 96.086% kept HN LEU 37 - HA LYS+ 33 4.84 +/- 1.12 34.067% * 6.5143% (0.16 0.79 0.02) = 3.875% kept HN SER 45 - HA LYS+ 33 9.64 +/- 0.80 3.513% * 0.4376% (0.44 0.02 0.02) = 0.027% HN GLU- 36 - HA LEU 68 13.09 +/- 1.42 1.455% * 0.3620% (0.36 0.02 0.02) = 0.009% HN SER 45 - HA LEU 68 19.72 +/- 1.39 0.430% * 0.2196% (0.22 0.02 0.02) = 0.002% HN LEU 37 - HA LEU 68 14.99 +/- 1.36 0.971% * 0.0826% (0.08 0.02 0.02) = 0.001% Distance limit 4.04 A violated in 0 structures by 0.01 A, kept. Peak 1724 (7.67, 1.90, 31.84 ppm): 2 chemical-shift based assignments, quality = 0.844, support = 7.45, residual support = 118.7: O HN LYS+ 33 - HB3 LYS+ 33 2.35 +/- 0.31 99.433% * 99.8972% (0.84 10.0 7.45 118.66) = 99.999% kept HN GLY 72 - HB3 LYS+ 33 13.97 +/- 1.28 0.567% * 0.1028% (0.87 1.0 0.02 0.02) = 0.001% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 1725 (7.68, 1.97, 31.84 ppm): 3 chemical-shift based assignments, quality = 0.89, support = 7.24, residual support = 118.7: O HN LYS+ 33 - HB2 LYS+ 33 2.82 +/- 0.39 98.304% * 99.8972% (0.89 10.0 7.24 118.66) = 99.999% kept HN GLY 72 - HB2 LYS+ 33 14.21 +/- 1.37 0.855% * 0.0514% (0.46 1.0 0.02 0.02) = 0.000% HN VAL 73 - HB2 LYS+ 33 14.18 +/- 1.58 0.841% * 0.0514% (0.46 1.0 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.02 A, kept. Peak 1726 (7.67, 1.49, 25.04 ppm): 3 chemical-shift based assignments, quality = 0.81, support = 7.93, residual support = 118.7: HN LYS+ 33 - QG LYS+ 33 3.81 +/- 0.43 95.804% * 99.7469% (0.81 7.93 118.66) = 99.994% kept HN GLY 72 - QG LYS+ 33 14.19 +/- 1.14 2.054% * 0.1830% (0.59 0.02 0.02) = 0.004% HN VAL 73 - QG LYS+ 33 14.18 +/- 1.39 2.141% * 0.0701% (0.23 0.02 0.02) = 0.002% Distance limit 3.71 A violated in 0 structures by 0.19 A, kept. Peak 1727 (7.77, 1.49, 25.04 ppm): 3 chemical-shift based assignments, quality = 0.782, support = 1.6, residual support = 3.57: HN GLU- 36 - QG LYS+ 33 5.11 +/- 0.47 45.368% * 94.7083% (0.81 1.67 3.75) = 95.331% kept HN LEU 37 - QG LYS+ 33 5.28 +/- 1.14 45.902% * 4.4187% (0.30 0.21 0.02) = 4.500% kept HN SER 45 - QG LYS+ 33 9.56 +/- 1.57 8.730% * 0.8730% (0.62 0.02 0.02) = 0.169% kept Distance limit 4.37 A violated in 0 structures by 0.23 A, kept. Peak 1730 (7.72, 1.62, 28.93 ppm): 3 chemical-shift based assignments, quality = 0.642, support = 10.1, residual support = 239.4: HN LYS+ 34 - HD3 LYS+ 34 3.49 +/- 1.04 88.744% * 96.6904% (0.64 10.14 240.25) = 99.658% kept HN THR 42 - HD3 LYS+ 34 8.83 +/- 1.45 9.004% * 3.2511% (0.77 0.29 0.02) = 0.340% kept HN VAL 73 - HD3 LYS+ 34 13.71 +/- 1.60 2.252% * 0.0585% (0.20 0.02 0.02) = 0.002% Distance limit 4.00 A violated in 0 structures by 0.24 A, kept. Peak 1731 (6.50, 1.62, 28.93 ppm): 1 chemical-shift based assignment, quality = 0.876, support = 5.85, residual support = 60.2: T QE TYR 22 - HD3 LYS+ 34 3.17 +/- 0.85 100.000% *100.0000% (0.88 10.00 5.85 60.15) = 100.000% kept Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 1732 (3.89, 1.62, 28.93 ppm): 10 chemical-shift based assignments, quality = 0.864, support = 4.14, residual support = 25.9: HA LYS+ 33 - HD3 LYS+ 34 5.66 +/- 1.26 36.874% * 96.3746% (0.87 4.17 26.09) = 99.173% kept HA VAL 38 - HD3 LYS+ 34 7.37 +/- 3.36 35.658% * 0.4460% (0.84 0.02 0.02) = 0.444% kept HB3 SER 27 - HD3 LYS+ 34 10.37 +/- 1.91 6.305% * 1.4189% (0.36 0.15 0.02) = 0.250% kept HA VAL 39 - HD3 LYS+ 34 9.95 +/- 1.97 5.624% * 0.1770% (0.33 0.02 0.02) = 0.028% HB THR 41 - HD3 LYS+ 34 10.47 +/- 2.00 6.333% * 0.1455% (0.27 0.02 0.02) = 0.026% HA LEU 68 - HD3 LYS+ 34 12.57 +/- 1.47 2.544% * 0.3603% (0.68 0.02 0.02) = 0.026% HB3 SER 45 - HD3 LYS+ 34 14.24 +/- 2.61 2.410% * 0.3603% (0.68 0.02 0.02) = 0.024% HB3 SER 67 - HD3 LYS+ 34 13.08 +/- 1.84 2.279% * 0.3050% (0.57 0.02 0.02) = 0.019% HA1 GLY 108 - HD3 LYS+ 34 35.58 +/-13.56 0.838% * 0.2669% (0.50 0.02 0.02) = 0.006% QB SER 95 - HD3 LYS+ 34 20.33 +/- 6.16 1.136% * 0.1455% (0.27 0.02 0.02) = 0.005% Distance limit 3.89 A violated in 0 structures by 0.43 A, kept. Peak 1733 (4.12, 1.62, 28.93 ppm): 6 chemical-shift based assignments, quality = 0.882, support = 8.33, residual support = 240.3: T HA LYS+ 34 - HD3 LYS+ 34 2.47 +/- 0.42 96.652% * 99.7761% (0.88 10.00 8.33 240.25) = 99.999% kept HA ARG+ 115 - HD3 LYS+ 34 52.78 +/-17.95 1.885% * 0.0249% (0.22 1.00 0.02 0.02) = 0.000% HA1 GLY 72 - HD3 LYS+ 34 14.85 +/- 2.09 0.770% * 0.0411% (0.36 1.00 0.02 0.02) = 0.000% HA LYS+ 119 - HD3 LYS+ 34 63.73 +/-18.79 0.288% * 0.0897% (0.79 1.00 0.02 0.02) = 0.000% HA THR 106 - HD3 LYS+ 34 32.24 +/-11.58 0.210% * 0.0341% (0.30 1.00 0.02 0.02) = 0.000% HA LYS+ 120 - HD3 LYS+ 34 66.44 +/-18.85 0.195% * 0.0341% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 1734 (4.12, 1.49, 25.04 ppm): 6 chemical-shift based assignments, quality = 0.81, support = 5.9, residual support = 26.1: HA LYS+ 34 - QG LYS+ 33 4.33 +/- 0.57 85.418% * 99.2449% (0.81 5.90 26.09) = 99.982% kept HA ARG+ 115 - QG LYS+ 33 46.55 +/-16.13 9.273% * 0.0841% (0.20 0.02 0.02) = 0.009% HA1 GLY 72 - QG LYS+ 33 14.81 +/- 1.97 2.834% * 0.1386% (0.33 0.02 0.02) = 0.005% HA THR 106 - QG LYS+ 33 28.07 +/-10.61 1.590% * 0.1150% (0.28 0.02 0.02) = 0.002% HA LYS+ 119 - QG LYS+ 33 56.50 +/-16.54 0.531% * 0.3024% (0.73 0.02 0.02) = 0.002% HA LYS+ 120 - QG LYS+ 33 58.91 +/-16.64 0.354% * 0.1150% (0.28 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.02 A, kept. Peak 1736 (3.89, 1.72, 28.93 ppm): 20 chemical-shift based assignments, quality = 0.853, support = 4.89, residual support = 112.9: HA LYS+ 33 - HD2 LYS+ 33 3.58 +/- 0.89 38.863% * 81.7242% (0.90 4.93 118.66) = 93.845% kept HA LYS+ 33 - HD2 LYS+ 34 6.80 +/- 1.36 12.923% * 15.0785% (0.18 4.59 26.09) = 5.758% kept HB THR 41 - HD2 LYS+ 33 11.06 +/- 3.15 7.901% * 1.2374% (0.28 0.24 0.02) = 0.289% kept HA VAL 38 - HD2 LYS+ 34 7.80 +/- 3.40 15.170% * 0.0634% (0.17 0.02 0.02) = 0.028% HB3 SER 27 - HD2 LYS+ 33 9.38 +/- 1.96 4.326% * 0.1392% (0.38 0.02 0.02) = 0.018% HA VAL 38 - HD2 LYS+ 33 11.51 +/- 2.23 1.711% * 0.3202% (0.87 0.02 0.02) = 0.016% HB3 SER 45 - HD2 LYS+ 33 13.45 +/- 2.15 1.294% * 0.2587% (0.70 0.02 0.02) = 0.010% HB3 SER 67 - HD2 LYS+ 33 13.05 +/- 1.85 1.270% * 0.2190% (0.59 0.02 0.02) = 0.008% HA LEU 68 - HD2 LYS+ 33 13.79 +/- 1.74 1.045% * 0.2587% (0.70 0.02 0.02) = 0.008% HA VAL 39 - HD2 LYS+ 33 12.65 +/- 1.71 1.105% * 0.1270% (0.34 0.02 0.02) = 0.004% HB3 SER 27 - HD2 LYS+ 34 10.69 +/- 2.35 3.285% * 0.0275% (0.07 0.02 0.02) = 0.003% HB3 SER 45 - HD2 LYS+ 34 14.99 +/- 3.39 1.649% * 0.0512% (0.14 0.02 0.02) = 0.002% HA LEU 68 - HD2 LYS+ 34 12.73 +/- 1.68 1.331% * 0.0512% (0.14 0.02 0.02) = 0.002% HA1 GLY 108 - HD2 LYS+ 33 34.81 +/-13.61 0.332% * 0.1916% (0.52 0.02 0.02) = 0.002% HA VAL 39 - HD2 LYS+ 34 10.55 +/- 2.21 2.463% * 0.0251% (0.07 0.02 0.02) = 0.002% HB THR 41 - HD2 LYS+ 34 11.34 +/- 2.34 2.813% * 0.0207% (0.06 0.02 0.02) = 0.002% HB3 SER 67 - HD2 LYS+ 34 13.23 +/- 2.20 1.311% * 0.0433% (0.12 0.02 0.02) = 0.002% QB SER 95 - HD2 LYS+ 33 20.72 +/- 6.12 0.370% * 0.1045% (0.28 0.02 0.02) = 0.001% QB SER 95 - HD2 LYS+ 34 20.64 +/- 6.60 0.672% * 0.0207% (0.06 0.02 0.02) = 0.000% HA1 GLY 108 - HD2 LYS+ 34 35.87 +/-13.65 0.165% * 0.0379% (0.10 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.09 A, kept. Peak 1737 (7.67, 1.72, 28.93 ppm): 6 chemical-shift based assignments, quality = 0.871, support = 7.37, residual support = 113.2: HN LYS+ 33 - HD2 LYS+ 33 4.29 +/- 0.60 63.681% * 87.6668% (0.91 7.50 118.66) = 94.159% kept HN LYS+ 33 - HD2 LYS+ 34 6.56 +/- 1.40 28.697% * 12.0515% (0.18 5.21 26.09) = 5.833% kept HN GLY 72 - HD2 LYS+ 33 15.41 +/- 1.33 1.566% * 0.1701% (0.66 0.02 0.02) = 0.004% HN VAL 73 - HD2 LYS+ 33 15.50 +/- 1.72 1.689% * 0.0651% (0.25 0.02 0.02) = 0.002% HN GLY 72 - HD2 LYS+ 34 14.67 +/- 1.65 1.934% * 0.0337% (0.13 0.02 0.02) = 0.001% HN VAL 73 - HD2 LYS+ 34 13.79 +/- 1.84 2.432% * 0.0129% (0.05 0.02 0.02) = 0.001% Distance limit 4.56 A violated in 0 structures by 0.02 A, kept. Peak 1738 (7.77, 4.12, 58.69 ppm): 3 chemical-shift based assignments, quality = 0.759, support = 4.19, residual support = 9.91: HN GLU- 36 - HA LYS+ 34 4.13 +/- 0.45 42.567% * 95.1325% (0.79 4.39 10.52) = 94.255% kept HN LEU 37 - HA LYS+ 34 3.85 +/- 0.70 53.366% * 4.6047% (0.18 0.93 0.02) = 5.720% kept HN SER 45 - HA LYS+ 34 10.83 +/- 2.22 4.067% * 0.2627% (0.48 0.02 0.02) = 0.025% Distance limit 3.54 A violated in 0 structures by 0.06 A, kept. Peak 1739 (7.72, 4.12, 58.69 ppm): 3 chemical-shift based assignments, quality = 0.593, support = 9.95, residual support = 239.8: O HN LYS+ 34 - HA LYS+ 34 2.85 +/- 0.06 92.894% * 97.2792% (0.59 10.0 9.96 240.25) = 99.817% kept HN THR 42 - HA LYS+ 34 7.63 +/- 1.19 6.154% * 2.6790% (0.85 1.0 0.39 0.02) = 0.182% kept HN VAL 73 - HA LYS+ 34 14.08 +/- 1.65 0.953% * 0.0418% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 1740 (8.06, 4.12, 58.69 ppm): 7 chemical-shift based assignments, quality = 0.906, support = 9.66, residual support = 88.1: O HN LEU 35 - HA LYS+ 34 3.51 +/- 0.08 82.550% * 93.5631% (0.91 10.0 9.71 88.57) = 99.482% kept HN ASP- 30 - HA LYS+ 34 8.61 +/- 1.01 6.472% * 6.1553% (0.66 1.0 1.80 0.92) = 0.513% kept HN ASP- 44 - HA LYS+ 34 9.35 +/- 1.93 7.892% * 0.0187% (0.18 1.0 0.02 0.02) = 0.002% HN PHE 91 - HA LYS+ 34 18.11 +/- 3.70 1.011% * 0.0944% (0.92 1.0 0.02 0.02) = 0.001% HN LYS+ 92 - HA LYS+ 34 20.02 +/- 4.74 1.066% * 0.0459% (0.45 1.0 0.02 0.02) = 0.001% HN VAL 114 - HA LYS+ 34 49.14 +/-16.82 0.448% * 0.0871% (0.85 1.0 0.02 0.02) = 0.001% HN ASP- 54 - HA LYS+ 34 19.33 +/- 2.00 0.562% * 0.0354% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 1741 (2.12, 4.12, 58.69 ppm): 3 chemical-shift based assignments, quality = 0.914, support = 7.83, residual support = 240.3: O T HB2 LYS+ 34 - HA LYS+ 34 2.65 +/- 0.25 98.342% * 99.9523% (0.91 10.0 10.00 7.83 240.25) = 100.000% kept HB2 LEU 28 - HA LYS+ 34 11.58 +/- 0.80 1.319% * 0.0279% (0.25 1.0 1.00 0.02 0.25) = 0.000% HG3 GLN 56 - HA LYS+ 34 19.98 +/- 2.98 0.339% * 0.0198% (0.18 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 1742 (2.01, 4.12, 58.69 ppm): 14 chemical-shift based assignments, quality = 0.913, support = 7.56, residual support = 240.2: O T HB3 LYS+ 34 - HA LYS+ 34 2.90 +/- 0.11 79.107% * 98.9827% (0.91 10.0 10.00 7.56 240.25) = 99.977% kept HG3 MET 46 - HA LYS+ 34 9.51 +/- 2.61 7.481% * 0.0990% (0.91 1.0 1.00 0.02 0.02) = 0.009% T QG MET 96 - HA LYS+ 34 21.09 +/- 5.99 1.163% * 0.2474% (0.23 1.0 10.00 0.02 0.02) = 0.004% HB ILE 79 - HA LYS+ 34 10.16 +/- 1.41 2.088% * 0.0602% (0.56 1.0 1.00 0.02 0.02) = 0.002% HB ILE 9 - HA LYS+ 34 12.29 +/- 1.53 1.242% * 0.0938% (0.87 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 60 - HA LYS+ 34 13.28 +/- 1.97 1.270% * 0.0916% (0.85 1.0 1.00 0.02 0.02) = 0.001% HB3 MET 26 - HA LYS+ 34 11.74 +/- 2.07 1.645% * 0.0602% (0.56 1.0 1.00 0.02 0.02) = 0.001% QB MET 18 - HA LYS+ 34 10.66 +/- 1.52 1.926% * 0.0445% (0.41 1.0 1.00 0.02 0.02) = 0.001% QB LYS+ 99 - HA LYS+ 34 20.97 +/- 6.99 1.347% * 0.0602% (0.56 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 19 - HA LYS+ 34 13.69 +/- 2.01 0.981% * 0.0720% (0.66 1.0 1.00 0.02 0.02) = 0.001% QG MET 102 - HA LYS+ 34 24.51 +/- 7.80 0.325% * 0.0861% (0.79 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HA LYS+ 34 49.34 +/-16.89 0.408% * 0.0522% (0.48 1.0 1.00 0.02 0.02) = 0.000% HB VAL 97 - HA LYS+ 34 23.79 +/- 6.84 0.530% * 0.0306% (0.28 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 17 - HA LYS+ 34 17.65 +/- 2.31 0.487% * 0.0196% (0.18 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 1743 (1.63, 4.12, 58.69 ppm): 13 chemical-shift based assignments, quality = 0.867, support = 8.28, residual support = 240.2: O HG2 LYS+ 34 - HA LYS+ 34 3.30 +/- 0.60 32.926% * 70.6620% (0.88 10.0 8.25 240.25) = 58.011% kept HD3 LYS+ 34 - HA LYS+ 34 2.47 +/- 0.42 59.802% * 28.1372% (0.85 1.0 8.33 240.25) = 41.954% kept QG2 THR 10 - HA LYS+ 34 9.09 +/- 2.00 1.636% * 0.6940% (0.58 1.0 0.30 0.02) = 0.028% HB2 ARG+ 47 - HA LYS+ 34 12.18 +/- 2.50 1.029% * 0.0731% (0.91 1.0 0.02 0.02) = 0.002% QD LYS+ 92 - HA LYS+ 34 19.22 +/- 4.80 0.684% * 0.0693% (0.87 1.0 0.02 0.02) = 0.001% HB2 LEU 7 - HA LYS+ 34 10.84 +/- 1.36 0.833% * 0.0415% (0.52 1.0 0.02 0.02) = 0.001% HB3 LYS+ 58 - HA LYS+ 34 14.69 +/- 2.75 0.446% * 0.0719% (0.90 1.0 0.02 0.02) = 0.001% HB VAL 73 - HA LYS+ 34 13.53 +/- 2.65 0.521% * 0.0560% (0.70 1.0 0.02 0.02) = 0.001% HG LEU 7 - HA LYS+ 34 11.53 +/- 1.56 0.776% * 0.0275% (0.34 1.0 0.02 0.02) = 0.001% QB LYS+ 118 - HA LYS+ 34 53.61 +/-16.72 0.776% * 0.0226% (0.28 1.0 0.02 0.02) = 0.000% QD LYS+ 119 - HA LYS+ 34 58.31 +/-16.93 0.128% * 0.0612% (0.76 1.0 0.02 0.02) = 0.000% QD LYS+ 120 - HA LYS+ 34 61.44 +/-17.01 0.092% * 0.0676% (0.85 1.0 0.02 0.02) = 0.000% QD LYS+ 99 - HA LYS+ 34 21.11 +/- 7.29 0.352% * 0.0163% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 1744 (1.75, 4.12, 58.69 ppm): 11 chemical-shift based assignments, quality = 0.859, support = 6.85, residual support = 220.3: T HD2 LYS+ 34 - HA LYS+ 34 3.36 +/- 0.77 29.634% * 81.6086% (0.92 10.00 7.12 240.25) = 90.904% kept T HD2 LYS+ 33 - HA LYS+ 34 5.92 +/- 1.61 12.119% * 16.1502% (0.18 10.00 5.05 26.09) = 7.357% kept HB2 LEU 37 - HA LYS+ 34 3.70 +/- 1.39 32.435% * 1.2715% (0.87 1.00 0.33 0.02) = 1.550% kept HG LEU 37 - HA LYS+ 34 4.76 +/- 1.88 19.014% * 0.2074% (0.14 1.00 0.33 0.02) = 0.148% kept QG2 THR 10 - HA LYS+ 34 9.09 +/- 2.00 2.097% * 0.3997% (0.30 1.00 0.30 0.02) = 0.031% QD1 LEU 71 - HA LYS+ 34 11.14 +/- 2.22 0.954% * 0.0682% (0.76 1.00 0.02 0.02) = 0.002% QB ARG+ 78 - HA LYS+ 34 13.29 +/- 1.80 0.611% * 0.0732% (0.82 1.00 0.02 0.02) = 0.002% HB3 LEU 71 - HA LYS+ 34 13.76 +/- 1.94 0.513% * 0.0814% (0.91 1.00 0.02 0.02) = 0.002% HB3 LYS+ 58 - HA LYS+ 34 14.69 +/- 2.75 0.680% * 0.0547% (0.61 1.00 0.02 0.02) = 0.001% HB2 LEU 61 - HA LYS+ 34 11.19 +/- 2.77 1.724% * 0.0143% (0.16 1.00 0.02 0.02) = 0.001% QB LYS+ 109 - HA LYS+ 34 32.82 +/-12.84 0.220% * 0.0708% (0.79 1.00 0.02 0.02) = 0.001% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 1745 (3.04, 1.63, 26.01 ppm): 10 chemical-shift based assignments, quality = 0.395, support = 5.9, residual support = 240.2: O HE2 LYS+ 34 - HG2 LYS+ 34 2.71 +/- 0.51 85.048% * 99.5820% (0.39 10.0 5.90 240.25) = 99.995% kept HD2 ARG+ 47 - HG2 LYS+ 34 14.88 +/- 3.76 4.196% * 0.0440% (0.17 1.0 0.02 0.02) = 0.002% HE2 LYS+ 58 - HG LEU 7 11.06 +/- 2.23 4.918% * 0.0158% (0.06 1.0 0.02 0.02) = 0.001% HE2 LYS+ 58 - HG2 LYS+ 34 16.36 +/- 3.69 0.983% * 0.0686% (0.27 1.0 0.02 0.02) = 0.001% HE2 LYS+ 34 - HG LEU 7 10.69 +/- 1.88 2.229% * 0.0229% (0.09 1.0 0.02 0.02) = 0.001% HB2 PHE 91 - HG2 LYS+ 34 20.61 +/- 4.75 0.734% * 0.0389% (0.15 1.0 0.02 0.02) = 0.000% HB2 TYR 107 - HG2 LYS+ 34 33.85 +/-12.06 0.165% * 0.1697% (0.67 1.0 0.02 0.02) = 0.000% HD2 ARG+ 47 - HG LEU 7 16.22 +/- 2.48 1.057% * 0.0101% (0.04 1.0 0.02 0.02) = 0.000% HB2 TYR 107 - HG LEU 7 35.28 +/-12.12 0.269% * 0.0391% (0.15 1.0 0.02 0.02) = 0.000% HB2 PHE 91 - HG LEU 7 20.66 +/- 3.47 0.401% * 0.0089% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 1746 (4.11, 1.63, 26.01 ppm): 12 chemical-shift based assignments, quality = 0.863, support = 8.25, residual support = 240.2: O T HA LYS+ 34 - HG2 LYS+ 34 3.30 +/- 0.60 83.470% * 99.5001% (0.86 10.0 10.00 8.25 240.25) = 99.990% kept T HA LYS+ 34 - HG LEU 7 11.53 +/- 1.56 2.604% * 0.2289% (0.20 1.0 10.00 0.02 0.02) = 0.007% HA1 GLY 72 - HG2 LYS+ 34 13.99 +/- 2.66 2.471% * 0.0282% (0.24 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 119 - HG2 LYS+ 34 63.78 +/-19.50 0.681% * 0.0776% (0.67 1.0 1.00 0.02 0.02) = 0.001% HA1 GLY 72 - HG LEU 7 8.78 +/- 1.09 6.730% * 0.0065% (0.06 1.0 1.00 0.02 0.02) = 0.001% HA ARG+ 115 - HG2 LYS+ 34 52.98 +/-18.27 2.632% * 0.0157% (0.14 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 120 - HG2 LYS+ 34 66.47 +/-19.55 0.399% * 0.0494% (0.43 1.0 1.00 0.02 0.02) = 0.000% HA THR 106 - HG2 LYS+ 34 32.85 +/-11.35 0.204% * 0.0494% (0.43 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 119 - HG LEU 7 64.91 +/-20.34 0.184% * 0.0178% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 120 - HG LEU 7 67.46 +/-20.57 0.219% * 0.0114% (0.10 1.0 1.00 0.02 0.02) = 0.000% HA THR 106 - HG LEU 7 34.02 +/-11.73 0.198% * 0.0114% (0.10 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 115 - HG LEU 7 54.58 +/-18.50 0.208% * 0.0036% (0.03 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.01 A, kept. Peak 1747 (3.05, 1.57, 26.01 ppm): 6 chemical-shift based assignments, quality = 0.604, support = 5.5, residual support = 240.1: O HE2 LYS+ 34 - HG3 LYS+ 34 3.32 +/- 0.64 88.074% * 99.0225% (0.60 10.0 1.00 5.50 240.25) = 99.951% kept T HD2 ARG+ 47 - HG3 LYS+ 34 14.55 +/- 3.83 6.864% * 0.5410% (0.33 1.0 10.00 0.02 0.02) = 0.043% T HE2 LYS+ 58 - HG3 LYS+ 34 16.39 +/- 3.44 1.741% * 0.2224% (0.14 1.0 10.00 0.02 0.02) = 0.004% HB2 ASN 12 - HG3 LYS+ 34 15.22 +/- 3.76 2.140% * 0.0285% (0.17 1.0 1.00 0.02 0.02) = 0.001% HB2 TYR 107 - HG3 LYS+ 34 33.59 +/-12.02 0.386% * 0.1364% (0.83 1.0 1.00 0.02 0.02) = 0.001% HB2 PHE 91 - HG3 LYS+ 34 20.28 +/- 4.65 0.795% * 0.0492% (0.30 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 1748 (4.11, 1.57, 26.01 ppm): 6 chemical-shift based assignments, quality = 0.863, support = 7.62, residual support = 240.3: O HA LYS+ 34 - HG3 LYS+ 34 3.09 +/- 0.54 95.972% * 99.7791% (0.86 10.0 7.62 240.25) = 99.999% kept HA1 GLY 72 - HG3 LYS+ 34 14.02 +/- 2.54 2.225% * 0.0283% (0.24 1.0 0.02 0.02) = 0.001% HA ARG+ 115 - HG3 LYS+ 34 52.67 +/-18.30 1.272% * 0.0157% (0.14 1.0 0.02 0.02) = 0.000% HA THR 106 - HG3 LYS+ 34 32.62 +/-11.32 0.265% * 0.0495% (0.43 1.0 0.02 0.02) = 0.000% HA LYS+ 119 - HG3 LYS+ 34 63.54 +/-19.25 0.166% * 0.0778% (0.67 1.0 0.02 0.02) = 0.000% HA LYS+ 120 - HG3 LYS+ 34 66.23 +/-19.29 0.100% * 0.0495% (0.43 1.0 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 1749 (2.12, 1.63, 26.01 ppm): 6 chemical-shift based assignments, quality = 0.878, support = 5.6, residual support = 240.2: O HB2 LYS+ 34 - HG2 LYS+ 34 2.62 +/- 0.26 93.176% * 99.9184% (0.88 10.0 5.60 240.25) = 99.999% kept HB2 LYS+ 34 - HG LEU 7 9.62 +/- 1.80 3.004% * 0.0230% (0.20 1.0 0.02 0.02) = 0.001% HB2 LEU 28 - HG2 LYS+ 34 11.71 +/- 0.85 1.174% * 0.0278% (0.24 1.0 0.02 0.25) = 0.000% HB2 LEU 28 - HG LEU 7 12.96 +/- 2.10 1.048% * 0.0064% (0.06 1.0 0.02 0.02) = 0.000% HG3 GLN 56 - HG2 LYS+ 34 19.55 +/- 3.45 0.334% * 0.0198% (0.17 1.0 0.02 0.02) = 0.000% HG3 GLN 56 - HG LEU 7 13.27 +/- 1.63 1.265% * 0.0046% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 1750 (1.99, 1.63, 26.01 ppm): 22 chemical-shift based assignments, quality = 0.46, support = 5.23, residual support = 236.1: O HB3 LYS+ 34 - HG2 LYS+ 34 2.52 +/- 0.16 59.245% * 85.4030% (0.46 10.0 5.26 240.25) = 98.070% kept HB2 LYS+ 33 - HG2 LYS+ 34 5.70 +/- 0.91 7.018% * 12.7042% (0.33 1.0 4.17 26.09) = 1.728% kept HB2 GLU- 19 - HG LEU 7 8.27 +/- 2.27 11.340% * 0.8257% (0.19 1.0 0.48 0.02) = 0.181% kept HB3 MET 26 - HG2 LYS+ 34 10.15 +/- 2.24 1.348% * 0.1591% (0.86 1.0 0.02 0.02) = 0.004% HG3 MET 46 - HG2 LYS+ 34 11.56 +/- 3.34 2.368% * 0.0728% (0.39 1.0 0.02 0.02) = 0.003% HG3 PRO 23 - HG2 LYS+ 34 7.45 +/- 1.79 4.420% * 0.0321% (0.17 1.0 0.02 0.02) = 0.003% HB2 GLU- 19 - HG2 LYS+ 34 12.09 +/- 2.05 0.739% * 0.1498% (0.81 1.0 0.02 0.02) = 0.002% HB ILE 9 - HG2 LYS+ 34 12.09 +/- 2.11 0.788% * 0.1115% (0.60 1.0 0.02 0.02) = 0.002% HB3 MET 26 - HG LEU 7 11.68 +/- 2.50 2.011% * 0.0366% (0.20 1.0 0.02 0.02) = 0.001% HB3 GLU- 36 - HG2 LYS+ 34 9.21 +/- 0.82 1.417% * 0.0321% (0.17 1.0 0.02 10.52) = 0.001% HB ILE 9 - HG LEU 7 9.02 +/- 1.22 1.732% * 0.0257% (0.14 1.0 0.02 0.45) = 0.001% HB3 LYS+ 34 - HG LEU 7 9.63 +/- 1.83 1.753% * 0.0196% (0.11 1.0 0.02 0.02) = 0.001% HG2 PRO 17 - HG2 LYS+ 34 16.90 +/- 2.36 0.251% * 0.1356% (0.74 1.0 0.02 0.02) = 0.001% HG3 GLU- 60 - HG2 LYS+ 34 14.61 +/- 2.37 0.498% * 0.0451% (0.24 1.0 0.02 0.02) = 0.000% HG2 PRO 17 - HG LEU 7 11.80 +/- 1.31 0.694% * 0.0312% (0.17 1.0 0.02 0.02) = 0.000% QG MET 102 - HG2 LYS+ 34 25.38 +/- 7.94 0.147% * 0.1300% (0.70 1.0 0.02 0.02) = 0.000% HG3 PRO 23 - HG LEU 7 9.01 +/- 1.61 2.240% * 0.0074% (0.04 1.0 0.02 0.02) = 0.000% QG MET 102 - HG LEU 7 25.84 +/- 8.71 0.320% * 0.0299% (0.16 1.0 0.02 0.02) = 0.000% HB2 LYS+ 33 - HG LEU 7 12.87 +/- 2.04 0.660% * 0.0140% (0.08 1.0 0.02 0.02) = 0.000% HG3 MET 46 - HG LEU 7 15.05 +/- 1.89 0.362% * 0.0167% (0.09 1.0 0.02 0.02) = 0.000% HG3 GLU- 60 - HG LEU 7 15.15 +/- 1.83 0.330% * 0.0104% (0.06 1.0 0.02 0.02) = 0.000% HB3 GLU- 36 - HG LEU 7 15.24 +/- 1.74 0.320% * 0.0074% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 1751 (1.99, 1.57, 26.01 ppm): 11 chemical-shift based assignments, quality = 0.461, support = 4.88, residual support = 236.2: O HB3 LYS+ 34 - HG3 LYS+ 34 2.67 +/- 0.28 69.761% * 87.0229% (0.46 10.0 1.00 4.90 240.25) = 98.124% kept HB2 LYS+ 33 - HG3 LYS+ 34 5.75 +/- 0.92 10.515% * 10.8490% (0.33 1.0 1.00 3.50 26.09) = 1.844% kept T HG2 PRO 17 - HG3 LYS+ 34 16.80 +/- 2.06 0.435% * 1.3816% (0.74 1.0 10.00 0.02 0.02) = 0.010% HG3 MET 46 - HG3 LYS+ 34 11.09 +/- 3.64 6.195% * 0.0742% (0.39 1.0 1.00 0.02 0.02) = 0.007% HB3 MET 26 - HG3 LYS+ 34 10.38 +/- 2.52 1.909% * 0.1621% (0.86 1.0 1.00 0.02 0.02) = 0.005% HB2 GLU- 19 - HG3 LYS+ 34 12.18 +/- 1.74 1.058% * 0.1527% (0.81 1.0 1.00 0.02 0.02) = 0.003% HB ILE 9 - HG3 LYS+ 34 11.78 +/- 2.05 1.385% * 0.1136% (0.60 1.0 1.00 0.02 0.02) = 0.003% HG3 PRO 23 - HG3 LYS+ 34 7.61 +/- 1.74 4.743% * 0.0327% (0.17 1.0 1.00 0.02 0.02) = 0.003% HB3 GLU- 36 - HG3 LYS+ 34 8.73 +/- 1.01 2.780% * 0.0327% (0.17 1.0 1.00 0.02 10.52) = 0.001% HG3 GLU- 60 - HG3 LYS+ 34 14.35 +/- 2.36 1.019% * 0.0460% (0.24 1.0 1.00 0.02 0.02) = 0.001% QG MET 102 - HG3 LYS+ 34 25.15 +/- 7.90 0.201% * 0.1324% (0.70 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 1752 (2.12, 1.57, 26.01 ppm): 1 chemical-shift based assignment, quality = 0.789, support = 4.91, residual support = 240.3: O HB2 LYS+ 34 - HG3 LYS+ 34 2.66 +/- 0.28 100.000% *100.0000% (0.79 10.0 4.91 240.25) = 100.000% kept Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 1753 (4.12, 2.12, 32.16 ppm): 6 chemical-shift based assignments, quality = 0.964, support = 7.83, residual support = 240.3: O T HA LYS+ 34 - HB2 LYS+ 34 2.65 +/- 0.25 97.531% * 99.7789% (0.96 10.0 10.00 7.83 240.25) = 99.999% kept HA1 GLY 72 - HB2 LYS+ 34 13.26 +/- 2.26 1.199% * 0.0374% (0.36 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 119 - HB2 LYS+ 34 63.56 +/-19.68 0.277% * 0.0866% (0.84 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 115 - HB2 LYS+ 34 52.87 +/-18.28 0.623% * 0.0222% (0.21 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 120 - HB2 LYS+ 34 66.26 +/-19.81 0.190% * 0.0374% (0.36 1.0 1.00 0.02 0.02) = 0.000% HA THR 106 - HB2 LYS+ 34 32.53 +/-11.44 0.180% * 0.0374% (0.36 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 1754 (4.12, 2.01, 32.16 ppm): 12 chemical-shift based assignments, quality = 0.912, support = 7.56, residual support = 240.2: O T HA LYS+ 34 - HB3 LYS+ 34 2.90 +/- 0.11 94.382% * 99.6856% (0.91 10.0 10.00 7.56 240.25) = 99.997% kept HA1 GLY 72 - HB3 LYS+ 34 12.68 +/- 2.25 1.808% * 0.0597% (0.55 1.0 1.00 0.02 0.02) = 0.001% T HA LYS+ 34 - QG MET 96 21.09 +/- 5.99 1.384% * 0.0520% (0.05 1.0 10.00 0.02 0.02) = 0.001% HA ARG+ 115 - HB3 LYS+ 34 52.98 +/-17.90 0.860% * 0.0396% (0.36 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 119 - HB3 LYS+ 34 63.72 +/-19.22 0.324% * 0.1033% (0.95 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 120 - HB3 LYS+ 34 66.39 +/-19.40 0.237% * 0.0235% (0.21 1.0 1.00 0.02 0.02) = 0.000% HA THR 106 - HB3 LYS+ 34 32.57 +/-11.15 0.192% * 0.0235% (0.21 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 72 - QG MET 96 23.60 +/- 5.75 0.399% * 0.0031% (0.03 1.0 1.00 0.02 0.02) = 0.000% HA THR 106 - QG MET 96 23.05 +/- 4.32 0.338% * 0.0012% (0.01 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 119 - QG MET 96 53.63 +/- 8.06 0.020% * 0.0054% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 115 - QG MET 96 44.29 +/- 6.58 0.034% * 0.0021% (0.02 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 120 - QG MET 96 55.81 +/- 8.95 0.020% * 0.0012% (0.01 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 1757 (2.90, 1.72, 28.93 ppm): 16 chemical-shift based assignments, quality = 0.882, support = 3.73, residual support = 118.4: O HE3 LYS+ 33 - HD2 LYS+ 33 2.41 +/- 0.17 79.532% * 96.5044% (0.88 10.0 3.73 118.66) = 99.749% kept HE3 LYS+ 33 - HD2 LYS+ 34 8.21 +/- 2.57 7.532% * 2.1284% (0.17 1.0 2.23 26.09) = 0.208% kept HB2 ASP- 30 - HD2 LYS+ 33 7.99 +/- 1.50 3.640% * 0.8456% (0.66 1.0 0.23 0.93) = 0.040% HB2 ASP- 30 - HD2 LYS+ 34 8.19 +/- 2.02 5.644% * 0.0144% (0.13 1.0 0.02 0.92) = 0.001% HB2 ASP- 63 - HD2 LYS+ 33 12.91 +/- 2.48 0.852% * 0.0726% (0.66 1.0 0.02 0.02) = 0.001% HB2 ASP- 70 - HD2 LYS+ 33 16.89 +/- 1.68 0.266% * 0.0726% (0.66 1.0 0.02 0.02) = 0.000% HD3 ARG+ 74 - HD2 LYS+ 33 20.43 +/- 2.20 0.172% * 0.0946% (0.87 1.0 0.02 0.02) = 0.000% HB3 PHE 16 - HD2 LYS+ 33 22.53 +/- 3.15 0.150% * 0.0607% (0.56 1.0 0.02 0.02) = 0.000% HB2 ASP- 54 - HD2 LYS+ 33 24.24 +/- 1.64 0.084% * 0.0980% (0.90 1.0 0.02 0.02) = 0.000% HB3 TYR 100 - HD2 LYS+ 33 23.71 +/- 7.48 0.226% * 0.0249% (0.23 1.0 0.02 0.02) = 0.000% HB2 ASP- 63 - HD2 LYS+ 34 15.42 +/- 1.79 0.373% * 0.0144% (0.13 1.0 0.02 0.02) = 0.000% HD3 ARG+ 74 - HD2 LYS+ 34 17.67 +/- 1.73 0.265% * 0.0187% (0.17 1.0 0.02 0.02) = 0.000% HB2 ASP- 70 - HD2 LYS+ 34 17.24 +/- 1.73 0.285% * 0.0144% (0.13 1.0 0.02 0.02) = 0.000% HB3 TYR 100 - HD2 LYS+ 34 24.61 +/- 8.69 0.663% * 0.0049% (0.05 1.0 0.02 0.02) = 0.000% HB2 ASP- 54 - HD2 LYS+ 34 22.10 +/- 2.32 0.126% * 0.0194% (0.18 1.0 0.02 0.02) = 0.000% HB3 PHE 16 - HD2 LYS+ 34 18.88 +/- 1.97 0.190% * 0.0120% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 1758 (3.06, 1.75, 28.93 ppm): 10 chemical-shift based assignments, quality = 0.842, support = 4.67, residual support = 239.1: O HE2 LYS+ 34 - HD2 LYS+ 34 2.93 +/- 0.17 78.885% * 96.8841% (0.85 10.0 4.68 240.25) = 99.476% kept HE2 LYS+ 34 - HD2 LYS+ 33 7.12 +/- 2.02 14.359% * 2.7820% (0.17 1.0 2.90 26.09) = 0.520% kept HD2 ARG+ 47 - HD2 LYS+ 34 14.83 +/- 3.74 2.581% * 0.0679% (0.59 1.0 0.02 0.02) = 0.002% HB2 PHE 91 - HD2 LYS+ 34 20.25 +/- 5.48 0.734% * 0.0637% (0.56 1.0 0.02 0.02) = 0.001% HB2 ASN 12 - HD2 LYS+ 34 15.22 +/- 3.52 0.969% * 0.0431% (0.38 1.0 0.02 0.02) = 0.001% HB2 TYR 107 - HD2 LYS+ 34 33.57 +/-12.34 0.218% * 0.1040% (0.91 1.0 0.02 0.02) = 0.000% HD2 ARG+ 47 - HD2 LYS+ 33 13.93 +/- 2.19 1.001% * 0.0134% (0.12 1.0 0.02 0.02) = 0.000% HB2 TYR 107 - HD2 LYS+ 33 32.23 +/-12.58 0.400% * 0.0206% (0.18 1.0 0.02 0.02) = 0.000% HB2 ASN 12 - HD2 LYS+ 33 16.50 +/- 2.41 0.527% * 0.0085% (0.07 1.0 0.02 0.02) = 0.000% HB2 PHE 91 - HD2 LYS+ 33 21.16 +/- 4.27 0.326% * 0.0126% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 1760 (3.07, 1.63, 28.93 ppm): 5 chemical-shift based assignments, quality = 0.897, support = 5.4, residual support = 240.2: O HE2 LYS+ 34 - HD3 LYS+ 34 2.65 +/- 0.23 96.985% * 99.6546% (0.90 10.0 5.40 240.25) = 99.997% kept HD2 ARG+ 47 - HD3 LYS+ 34 14.19 +/- 2.91 1.218% * 0.0962% (0.87 1.0 0.02 0.02) = 0.001% HB2 ASN 12 - HD3 LYS+ 34 14.77 +/- 3.00 0.946% * 0.0777% (0.70 1.0 0.02 0.02) = 0.001% HB2 PHE 91 - HD3 LYS+ 34 19.84 +/- 5.26 0.667% * 0.0939% (0.85 1.0 0.02 0.02) = 0.001% HB2 TYR 107 - HD3 LYS+ 34 33.23 +/-12.21 0.184% * 0.0777% (0.70 1.0 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 1761 (4.12, 1.75, 28.93 ppm): 12 chemical-shift based assignments, quality = 0.855, support = 6.95, residual support = 222.7: T HA LYS+ 34 - HD2 LYS+ 34 3.36 +/- 0.77 62.094% * 83.2949% (0.92 10.00 7.12 240.25) = 91.808% kept T HA LYS+ 34 - HD2 LYS+ 33 5.92 +/- 1.61 27.985% * 16.4840% (0.18 10.00 5.05 26.09) = 8.188% kept HA ARG+ 115 - HD2 LYS+ 34 52.82 +/-18.26 4.465% * 0.0185% (0.20 1.00 0.02 0.02) = 0.001% HA1 GLY 72 - HD2 LYS+ 34 15.03 +/- 2.24 1.178% * 0.0313% (0.34 1.00 0.02 0.02) = 0.001% HA LYS+ 119 - HD2 LYS+ 34 63.77 +/-18.99 0.432% * 0.0723% (0.79 1.00 0.02 0.02) = 0.001% HA LYS+ 120 - HD2 LYS+ 34 66.49 +/-18.97 0.264% * 0.0313% (0.34 1.00 0.02 0.02) = 0.000% HA THR 106 - HD2 LYS+ 34 32.62 +/-11.74 0.262% * 0.0313% (0.34 1.00 0.02 0.02) = 0.000% HA ARG+ 115 - HD2 LYS+ 33 52.30 +/-17.61 1.651% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% HA1 GLY 72 - HD2 LYS+ 33 16.17 +/- 2.22 0.952% * 0.0062% (0.07 1.00 0.02 0.02) = 0.000% HA THR 106 - HD2 LYS+ 33 31.39 +/-11.82 0.454% * 0.0062% (0.07 1.00 0.02 0.02) = 0.000% HA LYS+ 119 - HD2 LYS+ 33 63.47 +/-18.14 0.154% * 0.0143% (0.16 1.00 0.02 0.02) = 0.000% HA LYS+ 120 - HD2 LYS+ 33 66.15 +/-18.28 0.109% * 0.0062% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.04 A, kept. Peak 1762 (4.12, 1.63, 28.93 ppm): 6 chemical-shift based assignments, quality = 0.866, support = 8.33, residual support = 240.2: T HA LYS+ 34 - HD3 LYS+ 34 2.47 +/- 0.42 96.652% * 99.7504% (0.87 10.00 8.33 240.25) = 99.998% kept HA ARG+ 115 - HD3 LYS+ 34 52.78 +/-17.95 1.885% * 0.0396% (0.34 1.00 0.02 0.02) = 0.001% HA1 GLY 72 - HD3 LYS+ 34 14.85 +/- 2.09 0.770% * 0.0597% (0.52 1.00 0.02 0.02) = 0.000% HA LYS+ 119 - HD3 LYS+ 34 63.73 +/-18.79 0.288% * 0.1034% (0.90 1.00 0.02 0.02) = 0.000% HA THR 106 - HD3 LYS+ 34 32.24 +/-11.58 0.210% * 0.0235% (0.20 1.00 0.02 0.02) = 0.000% HA LYS+ 120 - HD3 LYS+ 34 66.44 +/-18.85 0.195% * 0.0235% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 1763 (7.72, 2.12, 32.16 ppm): 3 chemical-shift based assignments, quality = 0.736, support = 8.86, residual support = 240.1: O HN LYS+ 34 - HB2 LYS+ 34 3.28 +/- 0.25 92.882% * 98.4390% (0.74 10.0 8.87 240.25) = 99.929% kept HN THR 42 - HB2 LYS+ 34 9.81 +/- 1.06 4.177% * 1.5355% (0.81 1.0 0.29 0.02) = 0.070% HN VAL 73 - HB2 LYS+ 34 12.19 +/- 1.87 2.941% * 0.0255% (0.19 1.0 0.02 0.02) = 0.001% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 1764 (8.05, 2.12, 32.16 ppm): 7 chemical-shift based assignments, quality = 0.923, support = 7.37, residual support = 87.1: HN LEU 35 - HB2 LYS+ 34 3.79 +/- 0.44 79.218% * 89.2252% (0.93 7.47 88.57) = 98.302% kept HN ASP- 30 - HB2 LYS+ 34 8.07 +/- 1.37 12.124% * 9.9773% (0.47 1.66 0.92) = 1.682% kept HN ASP- 44 - HB2 LYS+ 34 11.45 +/- 1.89 4.545% * 0.0929% (0.36 0.02 0.02) = 0.006% HN PHE 91 - HB2 LYS+ 34 18.65 +/- 3.63 1.113% * 0.2285% (0.89 0.02 0.02) = 0.004% HN LYS+ 92 - HB2 LYS+ 34 20.52 +/- 4.69 1.400% * 0.1797% (0.70 0.02 0.02) = 0.003% HN VAL 114 - HB2 LYS+ 34 49.56 +/-17.03 0.478% * 0.2475% (0.96 0.02 0.02) = 0.002% HN ASP- 54 - HB2 LYS+ 34 17.52 +/- 2.42 1.122% * 0.0490% (0.19 0.02 0.02) = 0.001% Distance limit 3.85 A violated in 0 structures by 0.14 A, kept. Peak 1765 (7.72, 1.63, 26.01 ppm): 6 chemical-shift based assignments, quality = 0.673, support = 9.27, residual support = 239.7: HN LYS+ 34 - HG2 LYS+ 34 4.09 +/- 0.27 68.163% * 96.5902% (0.67 9.29 240.25) = 99.772% kept HN THR 42 - HG2 LYS+ 34 10.58 +/- 1.12 4.435% * 3.2435% (0.74 0.29 0.02) = 0.218% kept HN VAL 73 - HG LEU 7 6.95 +/- 1.08 18.368% * 0.0124% (0.04 0.02 0.02) = 0.003% HN LYS+ 34 - HG LEU 7 10.73 +/- 1.74 4.693% * 0.0478% (0.15 0.02 0.02) = 0.003% HN VAL 73 - HG2 LYS+ 34 12.78 +/- 2.35 3.293% * 0.0538% (0.17 0.02 0.02) = 0.003% HN THR 42 - HG LEU 7 16.82 +/- 1.28 1.047% * 0.0523% (0.17 0.02 0.02) = 0.001% Distance limit 4.01 A violated in 0 structures by 0.16 A, kept. Peak 1766 (8.07, 1.63, 26.01 ppm): 14 chemical-shift based assignments, quality = 0.682, support = 7.05, residual support = 84.2: HN LEU 35 - HG2 LYS+ 34 5.22 +/- 0.48 49.041% * 83.4334% (0.67 7.36 88.57) = 94.979% kept HN ASP- 30 - HG2 LYS+ 34 8.41 +/- 1.17 13.787% * 15.5036% (0.86 1.07 0.92) = 4.962% kept HN LEU 35 - HG LEU 7 10.42 +/- 1.92 8.079% * 0.0521% (0.15 0.02 0.02) = 0.010% HN PHE 91 - HG2 LYS+ 34 19.49 +/- 4.04 1.678% * 0.2476% (0.74 0.02 0.02) = 0.010% HN ASP- 54 - HG2 LYS+ 34 18.40 +/- 2.81 1.659% * 0.2153% (0.64 0.02 0.02) = 0.008% HN ASP- 54 - HG LEU 7 10.65 +/- 1.18 7.057% * 0.0495% (0.15 0.02 0.02) = 0.008% HN ASP- 30 - HG LEU 7 12.40 +/- 1.82 4.710% * 0.0669% (0.20 0.02 0.02) = 0.007% HN LEU 71 - HG2 LYS+ 34 13.98 +/- 1.88 3.295% * 0.0660% (0.20 0.02 0.02) = 0.005% HN VAL 114 - HG2 LYS+ 34 49.68 +/-17.00 1.082% * 0.1798% (0.53 0.02 0.02) = 0.005% HN LEU 71 - HG LEU 7 10.85 +/- 0.90 5.769% * 0.0152% (0.05 0.02 0.02) = 0.002% HN LYS+ 92 - HG2 LYS+ 34 21.30 +/- 5.10 1.362% * 0.0587% (0.17 0.02 0.02) = 0.002% HN PHE 91 - HG LEU 7 19.74 +/- 2.03 1.070% * 0.0570% (0.17 0.02 0.02) = 0.001% HN VAL 114 - HG LEU 7 51.35 +/-17.32 0.533% * 0.0414% (0.12 0.02 0.02) = 0.001% HN LYS+ 92 - HG LEU 7 21.67 +/- 3.47 0.879% * 0.0135% (0.04 0.02 0.02) = 0.000% Distance limit 5.26 A violated in 0 structures by 0.10 A, kept. Peak 1767 (7.73, 1.57, 26.01 ppm): 2 chemical-shift based assignments, quality = 0.812, support = 8.62, residual support = 239.8: HN LYS+ 34 - HG3 LYS+ 34 3.96 +/- 0.59 92.245% * 97.7353% (0.81 8.63 240.25) = 99.806% kept HN THR 42 - HG3 LYS+ 34 10.10 +/- 1.59 7.755% * 2.2647% (0.57 0.29 0.02) = 0.194% kept Distance limit 4.05 A violated in 0 structures by 0.18 A, kept. Peak 1768 (6.50, 1.57, 26.01 ppm): 1 chemical-shift based assignment, quality = 0.789, support = 5.85, residual support = 60.2: QE TYR 22 - HG3 LYS+ 34 3.00 +/- 0.95 100.000% *100.0000% (0.79 5.85 60.15) = 100.000% kept Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 1769 (6.50, 1.63, 26.01 ppm): 2 chemical-shift based assignments, quality = 0.742, support = 5.69, residual support = 59.0: T QE TYR 22 - HG2 LYS+ 34 3.25 +/- 0.82 73.090% * 81.2964% (0.79 10.00 5.85 60.15) = 92.191% kept T QE TYR 22 - HG LEU 7 5.22 +/- 1.16 26.910% * 18.7036% (0.18 10.00 3.81 45.56) = 7.809% kept Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 1770 (6.50, 2.01, 32.16 ppm): 2 chemical-shift based assignments, quality = 0.865, support = 8.39, residual support = 60.2: T QE TYR 22 - HB3 LYS+ 34 3.16 +/- 0.92 95.456% * 99.9479% (0.86 10.00 8.39 60.15) = 99.998% kept T QE TYR 22 - QG MET 96 18.97 +/- 5.02 4.544% * 0.0521% (0.05 10.00 0.02 0.02) = 0.002% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 1771 (7.73, 2.01, 32.16 ppm): 4 chemical-shift based assignments, quality = 0.89, support = 8.72, residual support = 240.3: O HN LYS+ 34 - HB3 LYS+ 34 2.20 +/- 0.15 96.850% * 99.9211% (0.89 10.0 8.72 240.25) = 99.999% kept HN THR 42 - HB3 LYS+ 34 10.06 +/- 1.06 1.253% * 0.0700% (0.62 1.0 0.02 0.02) = 0.001% HN THR 42 - QG MET 96 19.72 +/- 6.10 1.575% * 0.0037% (0.03 1.0 0.02 0.02) = 0.000% HN LYS+ 34 - QG MET 96 21.38 +/- 5.63 0.321% * 0.0052% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 1772 (6.50, 2.12, 32.16 ppm): 1 chemical-shift based assignment, quality = 0.956, support = 5.33, residual support = 60.2: QE TYR 22 - HB2 LYS+ 34 2.90 +/- 1.11 100.000% *100.0000% (0.96 5.33 60.15) = 100.000% kept Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 1773 (6.50, 1.75, 28.93 ppm): 2 chemical-shift based assignments, quality = 0.809, support = 5.79, residual support = 59.1: QE TYR 22 - HD2 LYS+ 34 3.45 +/- 1.04 79.664% * 93.3832% (0.82 5.85 60.15) = 98.223% kept QE TYR 22 - HD2 LYS+ 33 7.77 +/- 1.98 20.336% * 6.6168% (0.16 2.10 0.02) = 1.777% kept Distance limit 4.45 A violated in 0 structures by 0.06 A, kept. Peak 1774 (7.73, 1.75, 28.93 ppm): 4 chemical-shift based assignments, quality = 0.819, support = 7.98, residual support = 212.5: HN LYS+ 34 - HD2 LYS+ 34 4.52 +/- 1.07 44.418% * 85.4355% (0.91 8.14 240.25) = 87.061% kept HN LYS+ 34 - HD2 LYS+ 33 4.98 +/- 1.29 38.973% * 14.4515% (0.18 6.95 26.09) = 12.921% kept HN THR 42 - HD2 LYS+ 34 9.73 +/- 1.90 5.877% * 0.0944% (0.41 0.02 0.02) = 0.013% HN THR 42 - HD2 LYS+ 33 8.88 +/- 2.11 10.733% * 0.0187% (0.08 0.02 0.02) = 0.005% Distance limit 4.50 A violated in 0 structures by 0.08 A, kept. Peak 1775 (6.50, 3.06, 42.52 ppm): 1 chemical-shift based assignment, quality = 0.915, support = 4.9, residual support = 60.2: QE TYR 22 - HE2 LYS+ 34 3.93 +/- 0.81 100.000% *100.0000% (0.92 4.90 60.15) = 100.000% kept Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 1776 (4.11, 3.06, 42.52 ppm): 5 chemical-shift based assignments, quality = 0.885, support = 6.71, residual support = 240.2: HA LYS+ 34 - HE2 LYS+ 34 3.70 +/- 0.99 94.610% * 99.3779% (0.89 6.71 240.25) = 99.993% kept HA LYS+ 119 - HE2 LYS+ 34 63.78 +/-19.07 1.139% * 0.2228% (0.67 0.02 0.02) = 0.003% HA1 GLY 72 - HE2 LYS+ 34 15.38 +/- 2.47 2.927% * 0.0765% (0.23 0.02 0.02) = 0.002% HA LYS+ 120 - HE2 LYS+ 34 66.46 +/-19.18 0.807% * 0.1614% (0.48 0.02 0.02) = 0.001% HA THR 106 - HE2 LYS+ 34 32.25 +/-11.90 0.518% * 0.1614% (0.48 0.02 0.02) = 0.001% Distance limit 4.26 A violated in 0 structures by 0.11 A, kept. Peak 1777 (0.90, 1.35, 42.52 ppm): 7 chemical-shift based assignments, quality = 0.577, support = 3.24, residual support = 26.3: QG2 VAL 38 - HB3 LEU 35 4.59 +/- 0.74 30.328% * 54.2623% (0.72 3.00 29.77) = 52.265% kept QG1 VAL 39 - HB3 LEU 35 4.34 +/- 0.87 37.654% * 38.4676% (0.43 3.55 23.35) = 46.002% kept QD1 LEU 37 - HB3 LEU 35 7.52 +/- 0.93 7.833% * 6.4793% (0.12 2.20 0.64) = 1.612% kept QG1 VAL 73 - HB3 LEU 35 9.41 +/- 3.48 9.863% * 0.2164% (0.43 0.02 0.02) = 0.068% QD1 LEU 7 - HB3 LEU 35 8.22 +/- 2.54 12.049% * 0.0953% (0.19 0.02 0.02) = 0.036% QG1 VAL 97 - HB3 LEU 35 18.24 +/- 6.21 1.668% * 0.2164% (0.43 0.02 0.02) = 0.011% QG1 VAL 114 - HB3 LEU 35 42.10 +/-13.36 0.604% * 0.2626% (0.52 0.02 0.02) = 0.005% Distance limit 3.85 A violated in 0 structures by 0.16 A, kept. Peak 1778 (1.04, 1.35, 42.52 ppm): 5 chemical-shift based assignments, quality = 0.332, support = 0.61, residual support = 0.583: HB3 LEU 50 - HB3 LEU 35 7.49 +/- 1.37 13.807% * 69.4909% (0.46 0.57 0.54) = 58.422% kept QG2 THR 10 - HB3 LEU 35 7.08 +/- 3.88 23.169% * 26.4124% (0.13 0.75 0.71) = 37.262% kept QD2 LEU 71 - HB3 LEU 35 9.51 +/- 2.08 13.378% * 2.4597% (0.46 0.02 0.02) = 2.004% kept QB ALA 81 - HB3 LEU 35 5.69 +/- 3.42 31.724% * 0.6257% (0.12 0.02 0.02) = 1.209% kept QG2 THR 62 - HB3 LEU 35 8.45 +/- 2.16 17.922% * 1.0112% (0.19 0.02 0.02) = 1.104% kept Distance limit 4.33 A violated in 2 structures by 0.37 A, kept. Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 1779 (3.61, 1.35, 42.52 ppm): 3 chemical-shift based assignments, quality = 0.76, support = 3.73, residual support = 41.4: T HA LYS+ 32 - HB3 LEU 35 3.49 +/- 0.88 93.969% * 99.8548% (0.76 10.00 3.73 41.41) = 99.995% kept HA ALA 24 - HB3 LEU 35 12.98 +/- 1.65 3.888% * 0.0687% (0.52 1.00 0.02 0.02) = 0.003% HD3 PRO 17 - HB3 LEU 35 16.89 +/- 4.04 2.143% * 0.0765% (0.58 1.00 0.02 0.02) = 0.002% Distance limit 4.56 A violated in 0 structures by 0.02 A, kept. Peak 1780 (3.62, 1.82, 42.52 ppm): 3 chemical-shift based assignments, quality = 0.832, support = 4.11, residual support = 41.4: T HA LYS+ 32 - HB2 LEU 35 3.13 +/- 1.02 94.314% * 99.5161% (0.83 10.00 4.11 41.41) = 99.990% kept T HD3 PRO 17 - HB2 LEU 35 17.17 +/- 3.85 1.687% * 0.4472% (0.37 10.00 0.02 0.02) = 0.008% HA ALA 24 - HB2 LEU 35 12.36 +/- 1.77 3.999% * 0.0368% (0.31 1.00 0.02 0.02) = 0.002% Distance limit 4.36 A violated in 0 structures by 0.08 A, kept. Peak 1781 (1.35, 4.27, 55.46 ppm): 22 chemical-shift based assignments, quality = 0.446, support = 6.11, residual support = 204.3: O HB3 LEU 35 - HA LEU 35 2.74 +/- 0.25 40.051% * 83.6832% (0.44 10.0 6.30 212.55) = 96.106% kept QG2 THR 10 - HA LEU 35 6.91 +/- 3.07 12.104% * 8.9199% (0.63 1.0 1.50 0.71) = 3.096% kept HB3 LEU 28 - HA LEU 71 6.42 +/- 0.50 3.295% * 4.0443% (0.58 1.0 0.73 4.37) = 0.382% kept HG LEU 28 - HA LEU 71 5.48 +/- 1.10 6.555% * 1.8319% (0.19 1.0 1.04 4.37) = 0.344% kept HB2 LYS+ 20 - HA LEU 35 7.32 +/- 3.36 6.869% * 0.1248% (0.66 1.0 0.02 0.02) = 0.025% HG3 LYS+ 58 - HA LEU 71 5.57 +/- 1.92 11.230% * 0.0353% (0.19 1.0 0.02 4.35) = 0.011% HG2 LYS+ 20 - HA LEU 35 6.51 +/- 3.42 8.957% * 0.0323% (0.17 1.0 0.02 0.02) = 0.008% QG LYS+ 109 - HA LEU 71 35.49 +/-13.72 1.875% * 0.1082% (0.57 1.0 0.02 0.02) = 0.006% HB3 LEU 7 - HA LEU 35 9.70 +/- 2.76 1.593% * 0.0989% (0.52 1.0 0.02 0.02) = 0.005% HG3 ARG+ 47 - HA LEU 35 11.74 +/- 1.85 1.092% * 0.1224% (0.65 1.0 0.02 0.02) = 0.004% HB3 LEU 28 - HA LEU 35 11.03 +/- 1.44 0.941% * 0.1248% (0.66 1.0 0.02 0.28) = 0.003% HG LEU 28 - HA LEU 35 10.17 +/- 1.78 2.002% * 0.0399% (0.21 1.0 0.02 0.28) = 0.002% HB3 LEU 35 - HA LEU 71 12.68 +/- 2.30 0.992% * 0.0740% (0.39 1.0 0.02 0.02) = 0.002% QG2 THR 10 - HA LEU 71 12.56 +/- 1.60 0.486% * 0.1054% (0.56 1.0 0.02 0.02) = 0.001% HB3 LEU 7 - HA LEU 71 12.66 +/- 0.94 0.441% * 0.0874% (0.46 1.0 0.02 0.02) = 0.001% HB2 LYS+ 20 - HA LEU 71 15.71 +/- 1.98 0.254% * 0.1104% (0.58 1.0 0.02 0.02) = 0.001% HG3 LYS+ 58 - HA LEU 35 12.88 +/- 1.81 0.579% * 0.0399% (0.21 1.0 0.02 0.02) = 0.001% HG3 ARG+ 47 - HA LEU 71 16.52 +/- 1.84 0.211% * 0.1082% (0.57 1.0 0.02 0.02) = 0.001% QG LYS+ 109 - HA LEU 35 33.24 +/-12.24 0.158% * 0.1224% (0.65 1.0 0.02 0.02) = 0.001% QG LYS+ 120 - HA LEU 35 60.41 +/-16.68 0.081% * 0.0837% (0.44 1.0 0.02 0.02) = 0.000% HG2 LYS+ 20 - HA LEU 71 16.36 +/- 2.02 0.216% * 0.0285% (0.15 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HA LEU 71 62.40 +/-17.32 0.018% * 0.0740% (0.39 1.0 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 1782 (1.80, 4.27, 55.46 ppm): 18 chemical-shift based assignments, quality = 0.276, support = 5.84, residual support = 203.5: O T HB2 LEU 35 - HA LEU 35 2.73 +/- 0.25 26.722% * 46.3309% (0.28 10.0 10.00 6.21 212.55) = 58.691% kept O T HG LEU 35 - HA LEU 35 3.26 +/- 0.50 16.829% * 46.3309% (0.28 10.0 10.00 5.74 212.55) = 36.963% kept HB3 LYS+ 58 - HA LEU 71 4.42 +/- 2.26 18.733% * 3.5407% (0.22 1.0 1.00 1.98 4.35) = 3.144% kept QG2 THR 10 - HA LEU 35 6.91 +/- 3.07 9.850% * 1.7888% (0.14 1.0 1.00 1.50 0.71) = 0.835% kept HB2 LEU 61 - HA LEU 35 9.26 +/- 3.31 7.713% * 0.7144% (0.12 1.0 1.00 0.72 0.11) = 0.261% kept T HG LEU 35 - HA LEU 71 11.44 +/- 2.58 3.155% * 0.4098% (0.25 1.0 10.00 0.02 0.02) = 0.061% T HB2 LEU 35 - HA LEU 71 12.31 +/- 2.18 0.846% * 0.4098% (0.25 1.0 10.00 0.02 0.02) = 0.016% HB3 LYS+ 66 - HA LEU 71 5.71 +/- 1.19 5.695% * 0.0340% (0.21 1.0 1.00 0.02 31.85) = 0.009% HD2 LYS+ 20 - HA LEU 35 7.90 +/- 3.47 4.905% * 0.0348% (0.21 1.0 1.00 0.02 0.02) = 0.008% HB3 MET 46 - HA LEU 35 8.27 +/- 1.44 1.471% * 0.0684% (0.41 1.0 1.00 0.02 0.02) = 0.005% HB2 LEU 61 - HA LEU 71 9.92 +/- 3.36 2.468% * 0.0175% (0.11 1.0 1.00 0.02 0.29) = 0.002% HB3 LYS+ 58 - HA LEU 35 12.57 +/- 2.29 0.491% * 0.0404% (0.24 1.0 1.00 0.02 0.02) = 0.001% QB GLU- 3 - HA LEU 71 13.43 +/- 0.81 0.229% * 0.0605% (0.37 1.0 1.00 0.02 0.02) = 0.001% QB GLU- 3 - HA LEU 35 15.32 +/- 1.43 0.158% * 0.0684% (0.41 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 66 - HA LEU 35 15.97 +/- 1.87 0.195% * 0.0384% (0.23 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HA LEU 71 12.56 +/- 1.60 0.323% * 0.0211% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 46 - HA LEU 71 18.01 +/- 1.69 0.100% * 0.0605% (0.37 1.0 1.00 0.02 0.02) = 0.000% HD2 LYS+ 20 - HA LEU 71 17.32 +/- 2.16 0.118% * 0.0308% (0.19 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 1783 (1.09, 1.82, 26.34 ppm): 10 chemical-shift based assignments, quality = 0.148, support = 4.92, residual support = 155.6: O T HG3 LYS+ 32 - HG2 LYS+ 32 1.75 +/- 0.00 73.624% * 35.0335% (0.13 10.0 10.00 5.13 161.55) = 95.472% kept T HG3 LYS+ 32 - HG LEU 35 7.29 +/- 1.15 1.415% * 61.0042% (0.78 1.0 10.00 0.56 41.41) = 3.195% kept QG2 THR 10 - HG LEU 35 7.06 +/- 3.39 8.884% * 2.3643% (0.22 1.0 1.00 0.78 0.71) = 0.778% kept QB ALA 81 - HG LEU 35 6.15 +/- 3.24 12.204% * 1.1988% (0.31 1.0 1.00 0.28 0.02) = 0.542% kept HG3 LYS+ 20 - HG LEU 35 9.01 +/- 3.38 1.504% * 0.1482% (0.53 1.0 1.00 0.02 0.02) = 0.008% QG2 THR 11 - HG LEU 35 11.23 +/- 3.34 0.635% * 0.1750% (0.63 1.0 1.00 0.02 0.02) = 0.004% QB ALA 81 - HG2 LYS+ 32 9.07 +/- 2.33 0.738% * 0.0139% (0.05 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 20 - HG2 LYS+ 32 12.46 +/- 2.17 0.314% * 0.0240% (0.09 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HG2 LYS+ 32 10.69 +/- 2.49 0.540% * 0.0098% (0.04 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 11 - HG2 LYS+ 32 14.89 +/- 2.06 0.141% * 0.0283% (0.10 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 1784 (3.61, 0.60, 26.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1785 (3.83, 0.60, 26.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1786 (3.61, 0.74, 22.78 ppm): 3 chemical-shift based assignments, quality = 0.997, support = 3.55, residual support = 41.4: HA LYS+ 32 - QD2 LEU 35 3.56 +/- 1.50 85.967% * 99.1887% (1.00 3.56 41.41) = 99.934% kept HA ALA 24 - QD2 LEU 35 10.12 +/- 1.29 8.688% * 0.3840% (0.69 0.02 0.02) = 0.039% HD3 PRO 17 - QD2 LEU 35 12.77 +/- 3.46 5.345% * 0.4272% (0.76 0.02 0.02) = 0.027% Distance limit 5.44 A violated in 0 structures by 0.05 A, kept. Peak 1787 (2.03, 0.74, 22.78 ppm): 12 chemical-shift based assignments, quality = 0.432, support = 3.08, residual support = 60.1: HB3 LYS+ 34 - QD2 LEU 35 4.79 +/- 1.28 24.677% * 52.9210% (0.38 1.00 4.41 88.57) = 67.858% kept T HB ILE 9 - QD2 LEU 35 8.25 +/- 3.74 12.493% * 25.1362% (0.25 10.00 0.32 0.02) = 16.317% kept T HB ILE 79 - QD2 LEU 35 5.62 +/- 2.79 24.679% * 6.0496% (0.95 10.00 0.02 0.02) = 7.758% kept HG3 GLN 49 - QD2 LEU 35 6.77 +/- 1.52 11.902% * 11.9789% (0.80 1.00 0.47 0.02) = 7.408% kept QB MET 18 - QD2 LEU 35 7.50 +/- 3.03 10.073% * 0.6381% (1.00 1.00 0.02 0.02) = 0.334% kept HG3 GLU- 60 - QD2 LEU 35 8.17 +/- 1.84 6.782% * 0.4137% (0.65 1.00 0.02 0.02) = 0.146% kept HG3 MET 46 - QD2 LEU 35 7.71 +/- 1.65 6.313% * 0.2867% (0.45 1.00 0.02 0.02) = 0.094% QG MET 96 - QD2 LEU 35 16.70 +/- 4.34 1.190% * 0.6050% (0.95 1.00 0.02 0.02) = 0.037% QB LYS+ 99 - QD2 LEU 35 16.84 +/- 4.82 0.835% * 0.6050% (0.95 1.00 0.02 0.02) = 0.026% HB VAL 97 - QD2 LEU 35 18.88 +/- 4.87 0.470% * 0.6269% (0.98 1.00 0.02 0.02) = 0.015% HB VAL 114 - QD2 LEU 35 41.43 +/-13.21 0.100% * 0.6269% (0.98 1.00 0.02 0.02) = 0.003% QG MET 102 - QD2 LEU 35 20.04 +/- 5.56 0.487% * 0.1120% (0.18 1.00 0.02 0.02) = 0.003% Distance limit 3.39 A violated in 0 structures by 0.13 A, kept. Peak 1788 (8.06, 0.60, 26.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1789 (7.75, 0.60, 26.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1790 (8.06, 4.27, 55.46 ppm): 14 chemical-shift based assignments, quality = 0.645, support = 8.61, residual support = 211.2: O HN LEU 35 - HA LEU 35 2.82 +/- 0.07 82.013% * 91.9257% (0.65 10.0 8.65 212.55) = 99.353% kept HN ASP- 30 - HA LEU 35 9.58 +/- 1.39 6.554% * 7.4060% (0.57 1.0 1.82 1.41) = 0.640% kept HN ASP- 30 - HA LEU 71 10.28 +/- 0.99 1.963% * 0.0718% (0.50 1.0 0.02 0.11) = 0.002% HN LEU 35 - HA LEU 71 13.02 +/- 1.85 1.290% * 0.0813% (0.57 1.0 0.02 0.02) = 0.001% HN ASP- 54 - HA LEU 71 11.20 +/- 2.34 2.462% * 0.0418% (0.29 1.0 0.02 0.02) = 0.001% HN PHE 91 - HA LEU 35 16.51 +/- 4.03 0.839% * 0.0953% (0.67 1.0 0.02 0.02) = 0.001% HN ASP- 44 - HA LEU 35 9.84 +/- 1.45 2.660% * 0.0132% (0.09 1.0 0.02 0.02) = 0.000% HN LYS+ 92 - HA LEU 35 18.61 +/- 5.01 0.837% * 0.0365% (0.26 1.0 0.02 0.02) = 0.000% HN ASP- 54 - HA LEU 35 16.45 +/- 1.48 0.477% * 0.0473% (0.33 1.0 0.02 0.02) = 0.000% HN PHE 91 - HA LEU 71 23.46 +/- 4.27 0.211% * 0.0843% (0.59 1.0 0.02 0.02) = 0.000% HN VAL 114 - HA LEU 35 49.48 +/-15.99 0.100% * 0.0812% (0.57 1.0 0.02 0.02) = 0.000% HN LYS+ 92 - HA LEU 71 24.83 +/- 5.51 0.239% * 0.0323% (0.23 1.0 0.02 0.02) = 0.000% HN VAL 114 - HA LEU 71 52.02 +/-17.00 0.087% * 0.0718% (0.50 1.0 0.02 0.02) = 0.000% HN ASP- 44 - HA LEU 71 19.74 +/- 1.77 0.268% * 0.0116% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 1791 (7.76, 4.27, 55.46 ppm): 6 chemical-shift based assignments, quality = 0.456, support = 7.98, residual support = 85.9: O HN GLU- 36 - HA LEU 35 3.54 +/- 0.11 68.419% * 91.4458% (0.47 10.0 7.98 85.81) = 96.680% kept HN LYS+ 34 - HA LEU 35 4.94 +/- 0.20 25.640% * 8.3695% (0.11 1.0 8.15 88.57) = 3.316% kept HN SER 45 - HA LEU 35 10.83 +/- 1.29 2.798% * 0.0454% (0.23 1.0 0.02 0.02) = 0.002% HN GLU- 36 - HA LEU 71 14.80 +/- 1.92 1.212% * 0.0809% (0.41 1.0 0.02 0.02) = 0.002% HN LYS+ 34 - HA LEU 71 13.19 +/- 1.51 1.556% * 0.0182% (0.09 1.0 0.02 0.02) = 0.000% HN SER 45 - HA LEU 71 20.59 +/- 1.71 0.376% * 0.0402% (0.21 1.0 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 1792 (7.35, 4.27, 55.46 ppm): 10 chemical-shift based assignments, quality = 0.623, support = 6.29, residual support = 28.9: HN VAL 38 - HA LEU 35 3.65 +/- 0.34 72.936% * 76.8492% (0.63 6.41 29.77) = 96.829% kept HN THR 41 - HA LEU 35 7.82 +/- 0.55 8.228% * 21.8516% (0.44 2.60 2.33) = 3.106% kept HD22 ASN 12 - HA LEU 35 12.91 +/- 3.71 10.787% * 0.2328% (0.61 0.02 0.02) = 0.043% QE PHE 16 - HA LEU 35 13.09 +/- 2.90 2.351% * 0.2252% (0.59 0.02 0.02) = 0.009% HN VAL 38 - HA LEU 71 16.70 +/- 2.61 1.453% * 0.2120% (0.56 0.02 0.02) = 0.005% QE PHE 16 - HA LEU 71 20.64 +/- 3.15 0.687% * 0.1992% (0.52 0.02 0.02) = 0.002% HD22 ASN 12 - HA LEU 71 21.77 +/- 2.63 0.463% * 0.2060% (0.54 0.02 0.02) = 0.002% HN THR 41 - HA LEU 71 20.27 +/- 2.55 0.621% * 0.1486% (0.39 0.02 0.02) = 0.002% HN THR 14 - HA LEU 35 13.79 +/- 2.91 2.070% * 0.0401% (0.11 0.02 0.02) = 0.001% HN THR 14 - HA LEU 71 21.88 +/- 2.39 0.405% * 0.0354% (0.09 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.03 A, kept. Peak 1793 (7.76, 1.82, 42.52 ppm): 3 chemical-shift based assignments, quality = 0.414, support = 7.52, residual support = 86.5: HN GLU- 36 - HB2 LEU 35 3.47 +/- 0.57 66.783% * 60.0044% (0.45 7.58 85.81) = 76.685% kept HN LYS+ 34 - HB2 LEU 35 4.75 +/- 0.68 30.505% * 39.9337% (0.31 7.33 88.57) = 23.312% kept HN SER 45 - HB2 LEU 35 10.98 +/- 1.21 2.712% * 0.0618% (0.17 0.02 0.02) = 0.003% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 1794 (8.06, 1.82, 42.52 ppm): 7 chemical-shift based assignments, quality = 0.941, support = 8.94, residual support = 210.2: O HN LEU 35 - HB2 LEU 35 2.55 +/- 0.57 86.651% * 90.0441% (0.94 10.0 9.02 212.55) = 98.903% kept HN ASP- 30 - HB2 LEU 35 8.27 +/- 1.44 8.915% * 9.6881% (0.83 1.0 2.44 1.41) = 1.095% kept HN PHE 91 - HB2 LEU 35 17.12 +/- 4.12 0.698% * 0.0933% (0.98 1.0 0.02 0.02) = 0.001% HN ASP- 44 - HB2 LEU 35 9.86 +/- 1.05 2.665% * 0.0129% (0.13 1.0 0.02 0.02) = 0.000% HN ASP- 54 - HB2 LEU 35 15.99 +/- 1.70 0.567% * 0.0463% (0.48 1.0 0.02 0.02) = 0.000% HN LYS+ 92 - HB2 LEU 35 19.18 +/- 4.97 0.456% * 0.0357% (0.37 1.0 0.02 0.02) = 0.000% HN VAL 114 - HB2 LEU 35 49.66 +/-15.77 0.049% * 0.0795% (0.83 1.0 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 1795 (7.77, 1.35, 42.52 ppm): 3 chemical-shift based assignments, quality = 0.67, support = 7.84, residual support = 83.7: HN GLU- 36 - HB3 LEU 35 3.38 +/- 0.61 77.356% * 90.8839% (0.68 7.96 85.81) = 97.531% kept HN LEU 37 - HB3 LEU 35 5.56 +/- 0.51 19.794% * 8.9719% (0.17 3.16 0.64) = 2.464% kept HN SER 45 - HB3 LEU 35 10.54 +/- 1.33 2.850% * 0.1442% (0.43 0.02 0.02) = 0.006% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 1796 (8.06, 1.35, 42.52 ppm): 7 chemical-shift based assignments, quality = 0.72, support = 9.22, residual support = 211.1: O HN LEU 35 - HB3 LEU 35 3.06 +/- 0.48 83.733% * 94.2487% (0.72 10.0 9.27 212.55) = 99.323% kept HN ASP- 30 - HB3 LEU 35 8.89 +/- 1.60 9.794% * 5.4710% (0.64 1.0 1.31 1.41) = 0.674% kept HN PHE 91 - HB3 LEU 35 16.56 +/- 4.38 1.179% * 0.0977% (0.75 1.0 0.02 0.02) = 0.001% HN ASP- 44 - HB3 LEU 35 9.53 +/- 1.20 3.499% * 0.0135% (0.10 1.0 0.02 0.02) = 0.001% HN ASP- 54 - HB3 LEU 35 16.07 +/- 1.51 0.755% * 0.0485% (0.37 1.0 0.02 0.02) = 0.000% HN LYS+ 92 - HB3 LEU 35 18.65 +/- 5.19 0.935% * 0.0374% (0.29 1.0 0.02 0.02) = 0.000% HN VAL 114 - HB3 LEU 35 49.78 +/-15.66 0.105% * 0.0832% (0.64 1.0 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 1797 (7.74, 1.82, 26.34 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 6.89, residual support = 80.7: HN LYS+ 34 - HG LEU 35 5.48 +/- 1.02 38.672% * 88.7106% (0.76 7.24 88.57) = 88.622% kept HN LYS+ 34 - HG2 LYS+ 32 4.81 +/- 0.68 49.303% * 8.5367% (0.12 4.31 20.17) = 10.873% kept HN THR 42 - HG LEU 35 9.67 +/- 1.03 7.218% * 2.6194% (0.18 0.89 0.02) = 0.488% kept HN THR 42 - HG2 LYS+ 32 10.89 +/- 1.35 4.806% * 0.1332% (0.03 0.28 0.02) = 0.017% Distance limit 4.83 A violated in 0 structures by 0.01 A, kept. Peak 1798 (8.07, 1.82, 26.34 ppm): 14 chemical-shift based assignments, quality = 0.602, support = 7.6, residual support = 180.7: HN LEU 35 - HG LEU 35 3.60 +/- 0.74 39.762% * 66.8392% (0.63 8.48 212.55) = 83.999% kept HN ASP- 30 - HG LEU 35 8.39 +/- 1.98 12.085% * 20.6172% (0.81 2.04 1.41) = 7.875% kept HN ASP- 30 - HG2 LYS+ 32 4.18 +/- 0.80 30.190% * 6.2878% (0.13 3.84 19.11) = 6.000% kept HN LEU 35 - HG2 LYS+ 32 5.45 +/- 0.48 11.873% * 5.6354% (0.10 4.42 41.41) = 2.115% kept HN PHE 91 - HG LEU 35 17.03 +/- 4.41 0.787% * 0.1724% (0.69 0.02 0.02) = 0.004% HN ASP- 54 - HG LEU 35 14.95 +/- 1.68 0.615% * 0.1498% (0.60 0.02 0.02) = 0.003% HN LEU 71 - HG LEU 35 11.73 +/- 1.97 1.484% * 0.0459% (0.18 0.02 0.02) = 0.002% HN LYS+ 92 - HG LEU 35 19.10 +/- 5.07 0.597% * 0.0408% (0.16 0.02 0.02) = 0.001% HN VAL 114 - HG LEU 35 49.78 +/-15.65 0.100% * 0.1252% (0.50 0.02 0.02) = 0.000% HN LEU 71 - HG2 LYS+ 32 10.63 +/- 1.01 1.504% * 0.0074% (0.03 0.02 0.22) = 0.000% HN ASP- 54 - HG2 LYS+ 32 17.71 +/- 1.51 0.337% * 0.0242% (0.10 0.02 0.02) = 0.000% HN PHE 91 - HG2 LYS+ 32 19.99 +/- 3.34 0.267% * 0.0279% (0.11 0.02 0.02) = 0.000% HN VAL 114 - HG2 LYS+ 32 49.78 +/-16.30 0.172% * 0.0202% (0.08 0.02 0.02) = 0.000% HN LYS+ 92 - HG2 LYS+ 32 21.74 +/- 4.20 0.226% * 0.0066% (0.03 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 1799 (8.73, 1.82, 26.34 ppm): 4 chemical-shift based assignments, quality = 0.209, support = 7.58, residual support = 142.6: HN LYS+ 32 - HG2 LYS+ 32 1.97 +/- 0.49 76.413% * 35.0067% (0.12 8.52 161.55) = 84.354% kept HN LYS+ 32 - HG LEU 35 5.36 +/- 1.09 7.574% * 64.3261% (0.71 2.53 41.41) = 15.364% kept HN LYS+ 20 - HG LEU 35 10.46 +/- 3.81 15.518% * 0.5743% (0.81 0.02 0.02) = 0.281% kept HN LYS+ 20 - HG2 LYS+ 32 13.91 +/- 1.98 0.495% * 0.0929% (0.13 0.02 0.02) = 0.001% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 1800 (8.73, 0.60, 26.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1801 (6.50, 0.74, 22.78 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 3.52, residual support = 16.5: T QE TYR 22 - QD2 LEU 35 3.72 +/- 1.67 100.000% *100.0000% (0.99 10.00 3.52 16.55) = 100.000% kept Distance limit 4.38 A violated in 3 structures by 0.41 A, kept. Peak 1802 (7.33, 0.74, 22.78 ppm): 5 chemical-shift based assignments, quality = 0.931, support = 4.08, residual support = 26.2: HN VAL 38 - QD2 LEU 35 4.66 +/- 0.79 52.690% * 65.8577% (0.92 4.37 29.77) = 87.036% kept HN THR 41 - QD2 LEU 35 7.62 +/- 0.97 15.200% * 33.6904% (0.99 2.08 2.33) = 12.844% kept HD22 ASN 12 - QD2 LEU 35 10.83 +/- 3.46 18.971% * 0.1462% (0.45 0.02 0.02) = 0.070% HN THR 14 - QD2 LEU 35 11.23 +/- 3.18 6.154% * 0.1716% (0.53 0.02 0.02) = 0.026% QE PHE 16 - QD2 LEU 35 10.85 +/- 2.70 6.985% * 0.1341% (0.41 0.02 0.02) = 0.023% Distance limit 4.64 A violated in 0 structures by 0.24 A, kept. Peak 1803 (7.75, 0.74, 22.78 ppm): 2 chemical-shift based assignments, quality = 0.398, support = 8.05, residual support = 87.4: HN LYS+ 34 - QD2 LEU 35 4.61 +/- 1.42 43.177% * 63.9467% (0.49 8.10 88.57) = 57.405% kept HN GLU- 36 - QD2 LEU 35 3.91 +/- 0.94 56.823% * 36.0533% (0.28 7.99 85.81) = 42.595% kept Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 1804 (8.06, 0.74, 22.78 ppm): 7 chemical-shift based assignments, quality = 0.986, support = 9.35, residual support = 206.6: HN LEU 35 - QD2 LEU 35 3.11 +/- 1.00 69.953% * 87.8035% (1.00 9.57 212.55) = 97.175% kept HN ASP- 30 - QD2 LEU 35 7.55 +/- 2.05 16.470% * 10.3788% (0.61 1.86 1.41) = 2.704% kept HN ASP- 44 - QD2 LEU 35 8.85 +/- 1.24 5.095% * 1.2943% (0.28 0.51 0.02) = 0.104% kept HN PHE 91 - QD2 LEU 35 13.62 +/- 3.37 2.801% * 0.1803% (0.98 0.02 0.02) = 0.008% HN LYS+ 92 - QD2 LEU 35 15.42 +/- 3.97 3.052% * 0.1116% (0.61 0.02 0.02) = 0.005% HN ASP- 54 - QD2 LEU 35 12.36 +/- 1.62 2.339% * 0.0511% (0.28 0.02 0.02) = 0.002% HN VAL 114 - QD2 LEU 35 41.37 +/-13.03 0.290% * 0.1803% (0.98 0.02 0.02) = 0.001% Distance limit 4.11 A violated in 0 structures by 0.01 A, kept. Peak 1805 (8.31, 0.74, 22.78 ppm): 9 chemical-shift based assignments, quality = 0.979, support = 4.24, residual support = 23.3: HN VAL 39 - QD2 LEU 35 5.36 +/- 0.77 51.091% * 98.2260% (0.98 4.25 23.35) = 99.685% kept HN LEU 28 - QD2 LEU 35 8.68 +/- 2.12 23.288% * 0.4461% (0.95 0.02 0.28) = 0.206% kept HN GLN 56 - QD2 LEU 35 11.75 +/- 1.64 6.598% * 0.3939% (0.84 0.02 0.02) = 0.052% HN ASP- 83 - QD2 LEU 35 10.38 +/- 2.15 9.077% * 0.1609% (0.34 0.02 0.02) = 0.029% HN MET 102 - QD2 LEU 35 21.54 +/- 5.72 1.693% * 0.3051% (0.65 0.02 0.02) = 0.010% HN GLU- 101 - QD2 LEU 35 19.92 +/- 5.25 2.523% * 0.1609% (0.34 0.02 0.02) = 0.008% HN GLU- 3 - QD2 LEU 35 14.22 +/- 1.42 3.553% * 0.0826% (0.18 0.02 0.02) = 0.006% HN ASP- 112 - QD2 LEU 35 36.97 +/-12.31 0.737% * 0.1609% (0.34 0.02 0.02) = 0.002% HN SER 103 - QD2 LEU 35 21.99 +/- 6.11 1.440% * 0.0638% (0.14 0.02 0.02) = 0.002% Distance limit 4.79 A violated in 0 structures by 0.45 A, kept. Peak 1806 (0.98, 2.17, 30.22 ppm): 4 chemical-shift based assignments, quality = 0.822, support = 5.94, residual support = 38.8: QG2 VAL 43 - HB2 GLU- 36 3.54 +/- 1.19 39.592% * 45.8418% (0.84 6.19 35.09) = 50.194% kept QG2 THR 41 - HB2 GLU- 36 3.95 +/- 1.65 36.838% * 44.9769% (0.86 5.93 43.17) = 45.821% kept QG1 VAL 43 - HB2 GLU- 36 4.40 +/- 1.05 20.827% * 6.5754% (0.25 2.95 35.09) = 3.787% kept QG1 VAL 38 - HB2 GLU- 36 7.48 +/- 0.39 2.743% * 2.6060% (0.18 1.64 16.61) = 0.198% kept Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 1807 (4.62, 2.76, 37.66 ppm): 6 chemical-shift based assignments, quality = 0.904, support = 4.82, residual support = 31.7: HA THR 42 - HG2 GLU- 36 4.24 +/- 0.86 85.462% * 99.1534% (0.90 4.82 31.66) = 99.978% kept HA PRO 17 - HG2 GLU- 36 15.34 +/- 2.97 10.406% * 0.1112% (0.24 0.02 0.02) = 0.014% HA ASP- 15 - HG2 GLU- 36 18.27 +/- 2.74 2.105% * 0.1674% (0.37 0.02 0.02) = 0.004% HA TRP 117 - HG2 GLU- 36 57.42 +/-17.94 0.628% * 0.4118% (0.90 0.02 0.02) = 0.003% HA ASP- 105 - HG2 GLU- 36 29.02 +/- 9.86 0.842% * 0.0781% (0.17 0.02 0.02) = 0.001% HA ASP- 112 - HG2 GLU- 36 43.61 +/-15.41 0.558% * 0.0781% (0.17 0.02 0.02) = 0.001% Distance limit 4.36 A violated in 2 structures by 0.29 A, kept. Peak 1808 (4.62, 2.20, 37.66 ppm): 4 chemical-shift based assignments, quality = 0.977, support = 4.34, residual support = 31.7: HA THR 42 - HG3 GLU- 36 3.64 +/- 1.51 92.841% * 99.2027% (0.98 4.34 31.66) = 99.984% kept HA PRO 17 - HG3 GLU- 36 15.89 +/- 2.95 4.936% * 0.1882% (0.40 0.02 0.02) = 0.010% HA ASP- 15 - HG3 GLU- 36 18.44 +/- 3.02 2.101% * 0.2592% (0.55 0.02 0.02) = 0.006% HA TRP 117 - HG3 GLU- 36 57.38 +/-17.80 0.122% * 0.3499% (0.75 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 2 structures by 0.45 A, kept. Peak 1809 (4.62, 2.17, 30.22 ppm): 6 chemical-shift based assignments, quality = 0.836, support = 3.54, residual support = 31.7: HA THR 42 - HB2 GLU- 36 3.62 +/- 1.30 95.817% * 98.8509% (0.84 3.54 31.66) = 99.992% kept HA PRO 17 - HB2 GLU- 36 15.72 +/- 3.12 1.684% * 0.1510% (0.23 0.02 0.02) = 0.003% HA ASP- 15 - HB2 GLU- 36 18.11 +/- 2.99 1.005% * 0.2272% (0.34 0.02 0.02) = 0.002% HA TRP 117 - HB2 GLU- 36 57.72 +/-17.27 0.339% * 0.5589% (0.84 0.02 0.02) = 0.002% HA ASP- 105 - HB2 GLU- 36 29.23 +/- 9.86 0.802% * 0.1060% (0.16 0.02 0.02) = 0.001% HA ASP- 112 - HB2 GLU- 36 44.00 +/-14.74 0.352% * 0.1060% (0.16 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.12 A, kept. Peak 1810 (1.76, 3.94, 61.28 ppm): 11 chemical-shift based assignments, quality = 0.402, support = 6.43, residual support = 60.6: HB2 LEU 37 - HA GLU- 36 5.62 +/- 0.24 28.861% * 73.8071% (0.41 7.48 72.03) = 83.438% kept QG2 THR 10 - HA GLU- 36 8.39 +/- 3.92 24.238% * 8.8047% (0.22 1.67 0.89) = 8.359% kept HD2 LYS+ 34 - HA GLU- 36 8.37 +/- 1.09 11.273% * 9.0856% (0.56 0.68 10.52) = 4.012% kept HB2 LEU 61 - HA GLU- 36 9.72 +/- 3.43 15.551% * 6.5610% (0.39 0.72 0.02) = 3.997% kept QD1 LEU 71 - HA GLU- 36 12.22 +/- 2.42 6.157% * 0.3457% (0.73 0.02 0.02) = 0.083% QB ARG+ 78 - HA GLU- 36 13.44 +/- 2.49 2.208% * 0.3366% (0.71 0.02 0.02) = 0.029% HD2 LYS+ 20 - HA GLU- 36 10.66 +/- 2.80 5.995% * 0.1190% (0.25 0.02 0.02) = 0.028% HB3 LEU 71 - HA GLU- 36 15.07 +/- 1.80 1.782% * 0.2793% (0.59 0.02 0.02) = 0.019% QB LYS+ 109 - HA GLU- 36 32.80 +/-12.15 1.147% * 0.3419% (0.72 0.02 0.02) = 0.015% HB3 LYS+ 58 - HA GLU- 36 15.40 +/- 1.61 1.734% * 0.2115% (0.44 0.02 0.02) = 0.014% HB3 LYS+ 66 - HA GLU- 36 18.11 +/- 1.93 1.055% * 0.1077% (0.23 0.02 0.02) = 0.004% Distance limit 3.24 A violated in 11 structures by 1.47 A, kept. Peak 1811 (0.95, 3.94, 61.28 ppm): 5 chemical-shift based assignments, quality = 0.274, support = 5.74, residual support = 40.4: QG2 VAL 43 - HA GLU- 36 4.88 +/- 0.93 37.865% * 57.3730% (0.36 5.64 35.09) = 66.160% kept QG2 THR 41 - HA GLU- 36 4.33 +/- 0.87 47.818% * 16.9804% (0.11 5.27 43.17) = 24.728% kept QD1 LEU 37 - HA GLU- 36 6.68 +/- 0.41 11.977% * 24.9094% (0.11 7.73 72.03) = 9.086% kept HG LEU 57 - HA GLU- 36 13.15 +/- 1.94 1.943% * 0.3747% (0.66 0.02 0.02) = 0.022% HG3 ARG+ 74 - HA GLU- 36 20.78 +/- 1.89 0.397% * 0.3624% (0.63 0.02 0.02) = 0.004% Distance limit 3.81 A violated in 0 structures by 0.08 A, kept. Peak 1812 (0.88, 3.94, 61.28 ppm): 8 chemical-shift based assignments, quality = 0.382, support = 4.86, residual support = 46.8: QD2 LEU 37 - HA GLU- 36 5.48 +/- 0.69 27.839% * 62.0340% (0.36 6.27 72.03) = 54.556% kept QG2 VAL 38 - HA GLU- 36 4.79 +/- 0.50 39.177% * 36.5842% (0.41 3.18 16.61) = 45.278% kept QD1 LEU 7 - HA GLU- 36 11.04 +/- 1.95 3.930% * 0.3926% (0.71 0.02 0.02) = 0.049% QD1 LEU 50 - HA GLU- 36 10.23 +/- 0.93 4.347% * 0.3258% (0.59 0.02 0.02) = 0.045% QD1 ILE 9 - HA GLU- 36 9.59 +/- 3.49 14.576% * 0.0805% (0.14 0.02 0.02) = 0.037% QD1 LEU 68 - HA GLU- 36 11.89 +/- 1.92 3.112% * 0.1672% (0.30 0.02 0.02) = 0.016% QG1 VAL 84 - HA GLU- 36 9.46 +/- 1.46 6.528% * 0.0628% (0.11 0.02 0.02) = 0.013% QG1 VAL 114 - HA GLU- 36 41.76 +/-13.19 0.491% * 0.3529% (0.63 0.02 0.02) = 0.005% Distance limit 4.04 A violated in 0 structures by 0.37 A, kept. Peak 1813 (0.70, 3.94, 61.28 ppm): 6 chemical-shift based assignments, quality = 0.675, support = 0.02, residual support = 0.02: QD1 ILE 79 - HA GLU- 36 9.29 +/- 2.45 28.649% * 16.7661% (0.68 0.02 0.02) = 28.688% kept QG1 VAL 82 - HA GLU- 36 9.00 +/- 1.88 27.981% * 16.7661% (0.68 0.02 0.02) = 28.019% kept QD1 LEU 57 - HA GLU- 36 10.81 +/- 1.79 20.014% * 16.7661% (0.68 0.02 0.02) = 20.041% kept QG2 VAL 73 - HA GLU- 36 12.92 +/- 2.81 10.722% * 17.1810% (0.69 0.02 0.02) = 11.002% kept QG1 VAL 4 - HA GLU- 36 14.33 +/- 1.41 6.631% * 15.7547% (0.63 0.02 0.02) = 6.239% kept QG2 VAL 4 - HA GLU- 36 15.01 +/- 1.18 6.003% * 16.7661% (0.68 0.02 0.02) = 6.011% kept Distance limit 4.54 A violated in 18 structures by 2.54 A, eliminated. Peak unassigned. Peak 1814 (0.97, 1.97, 30.22 ppm): 4 chemical-shift based assignments, quality = 0.779, support = 6.29, residual support = 38.0: QG2 VAL 43 - HB3 GLU- 36 3.85 +/- 0.96 50.894% * 62.3974% (0.89 6.50 35.09) = 63.832% kept QG2 THR 41 - HB3 GLU- 36 3.92 +/- 1.22 48.014% * 37.4754% (0.59 5.92 43.17) = 36.167% kept HG LEU 57 - HB3 GLU- 36 14.24 +/- 1.84 0.844% * 0.0668% (0.31 0.02 0.02) = 0.001% HG3 ARG+ 74 - HB3 GLU- 36 22.09 +/- 1.76 0.248% * 0.0604% (0.28 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.03 A, kept. Peak 1815 (4.18, 1.97, 30.22 ppm): 9 chemical-shift based assignments, quality = 0.692, support = 6.45, residual support = 72.0: HA LEU 37 - HB3 GLU- 36 4.34 +/- 0.34 81.744% * 97.9829% (0.69 6.46 72.03) = 99.943% kept HA THR 85 - HB3 GLU- 36 13.21 +/- 1.14 3.291% * 0.3318% (0.76 0.02 0.02) = 0.014% HA VAL 84 - HB3 GLU- 36 11.66 +/- 1.02 4.689% * 0.1933% (0.44 0.02 0.02) = 0.011% HA GLU- 98 - HB3 GLU- 36 21.99 +/- 7.28 3.870% * 0.2249% (0.51 0.02 0.02) = 0.011% HB THR 14 - HB3 GLU- 36 15.75 +/- 2.70 2.490% * 0.2728% (0.62 0.02 0.02) = 0.008% HA GLU- 89 - HB3 GLU- 36 15.89 +/- 2.58 2.091% * 0.3035% (0.69 0.02 0.02) = 0.008% HA1 GLY 76 - HB3 GLU- 36 20.73 +/- 2.03 0.910% * 0.2249% (0.51 0.02 0.02) = 0.003% HA THR 2 - HB3 GLU- 36 23.12 +/- 0.97 0.587% * 0.2090% (0.48 0.02 0.02) = 0.002% HA LYS+ 118 - HB3 GLU- 36 60.16 +/-16.95 0.329% * 0.2569% (0.59 0.02 0.02) = 0.001% Distance limit 3.42 A violated in 1 structures by 0.92 A, kept. Peak 1816 (4.20, 2.17, 30.22 ppm): 12 chemical-shift based assignments, quality = 0.201, support = 6.08, residual support = 71.9: T HA LEU 37 - HB2 GLU- 36 5.36 +/- 0.42 67.787% * 96.7117% (0.20 10.00 6.09 72.03) = 99.849% kept T HA GLU- 89 - HB2 GLU- 36 15.75 +/- 2.85 3.459% * 0.9671% (0.20 10.00 0.02 0.02) = 0.051% HA THR 85 - HB2 GLU- 36 13.33 +/- 1.33 4.962% * 0.4010% (0.84 1.00 0.02 0.02) = 0.030% HA LYS+ 92 - HB2 GLU- 36 17.94 +/- 4.52 5.313% * 0.2459% (0.51 1.00 0.02 0.02) = 0.020% HA LYS+ 99 - HB2 GLU- 36 21.97 +/- 6.73 3.434% * 0.2459% (0.51 1.00 0.02 0.02) = 0.013% HB THR 85 - HB2 GLU- 36 12.37 +/- 2.03 6.736% * 0.1083% (0.23 1.00 0.02 0.02) = 0.011% HA1 GLY 76 - HB2 GLU- 36 20.09 +/- 2.28 1.547% * 0.4334% (0.90 1.00 0.02 0.02) = 0.010% HA THR 2 - HB2 GLU- 36 22.51 +/- 1.27 1.008% * 0.4306% (0.90 1.00 0.02 0.02) = 0.007% HB THR 14 - HB2 GLU- 36 15.61 +/- 2.97 3.540% * 0.0761% (0.16 1.00 0.02 0.02) = 0.004% HB THR 2 - HB2 GLU- 36 23.42 +/- 1.48 0.886% * 0.2459% (0.51 1.00 0.02 0.02) = 0.003% HA ALA 116 - HB2 GLU- 36 55.32 +/-16.54 0.779% * 0.0670% (0.14 1.00 0.02 0.02) = 0.001% HA LYS+ 118 - HB2 GLU- 36 60.29 +/-16.98 0.547% * 0.0670% (0.14 1.00 0.02 0.02) = 0.001% Distance limit 4.62 A violated in 0 structures by 0.78 A, kept. Peak 1817 (1.75, 2.76, 37.66 ppm): 11 chemical-shift based assignments, quality = 0.728, support = 5.43, residual support = 66.8: HB2 LEU 37 - HG2 GLU- 36 4.24 +/- 1.32 44.066% * 77.4309% (0.75 1.00 5.78 72.03) = 92.466% kept QG2 THR 10 - HG2 GLU- 36 9.06 +/- 3.05 18.702% * 9.1787% (0.31 1.00 1.67 0.89) = 4.652% kept HD2 LYS+ 34 - HG2 GLU- 36 6.86 +/- 1.47 18.313% * 3.8365% (0.90 1.00 0.24 10.52) = 1.904% kept HB2 LEU 61 - HG2 GLU- 36 9.75 +/- 2.72 6.455% * 4.1277% (0.33 1.00 0.69 0.02) = 0.722% kept T QB ARG+ 78 - HG2 GLU- 36 13.94 +/- 2.22 1.955% * 3.4975% (0.98 10.00 0.02 0.02) = 0.185% kept QD1 LEU 71 - HG2 GLU- 36 11.67 +/- 2.15 3.158% * 0.3436% (0.96 1.00 0.02 0.02) = 0.029% HB3 LEU 71 - HG2 GLU- 36 14.55 +/- 1.65 1.256% * 0.3316% (0.93 1.00 0.02 0.02) = 0.011% T HB3 LYS+ 66 - HG2 GLU- 36 17.36 +/- 1.44 0.623% * 0.6139% (0.17 10.00 0.02 0.02) = 0.010% HD2 LYS+ 20 - HG2 GLU- 36 10.31 +/- 1.73 3.773% * 0.0694% (0.19 1.00 0.02 0.02) = 0.007% HB3 LYS+ 58 - HG2 GLU- 36 15.15 +/- 1.69 1.115% * 0.2228% (0.62 1.00 0.02 0.02) = 0.007% QB LYS+ 109 - HG2 GLU- 36 32.15 +/-12.53 0.584% * 0.3474% (0.97 1.00 0.02 0.02) = 0.006% Distance limit 4.00 A violated in 0 structures by 0.16 A, kept. Peak 1818 (1.75, 2.20, 37.66 ppm): 10 chemical-shift based assignments, quality = 0.878, support = 4.83, residual support = 67.5: HB2 LEU 37 - HG3 GLU- 36 4.36 +/- 1.25 37.245% * 82.1461% (0.90 5.10 72.03) = 93.395% kept QG2 THR 10 - HG3 GLU- 36 9.47 +/- 2.98 17.619% * 7.1235% (0.32 1.26 0.89) = 3.831% kept HD2 LYS+ 34 - HG3 GLU- 36 7.84 +/- 1.63 11.714% * 5.9378% (0.98 0.34 10.52) = 2.123% kept HB2 LEU 61 - HG3 GLU- 36 9.83 +/- 2.71 5.624% * 3.2139% (0.19 0.93 0.02) = 0.552% kept HD2 LYS+ 33 - HG3 GLU- 36 6.55 +/- 2.02 21.464% * 0.0611% (0.17 0.02 3.75) = 0.040% QD1 LEU 71 - HG3 GLU- 36 12.20 +/- 2.29 2.107% * 0.3025% (0.85 0.02 0.02) = 0.019% QB ARG+ 78 - HG3 GLU- 36 14.55 +/- 2.01 1.563% * 0.3219% (0.90 0.02 0.02) = 0.015% HB3 LEU 71 - HG3 GLU- 36 15.23 +/- 1.80 0.933% * 0.3487% (0.98 0.02 0.02) = 0.010% QB LYS+ 109 - HG3 GLU- 36 32.10 +/-12.52 0.739% * 0.3128% (0.88 0.02 0.02) = 0.007% HB3 LYS+ 58 - HG3 GLU- 36 15.78 +/- 1.92 0.992% * 0.2318% (0.65 0.02 0.02) = 0.007% Distance limit 3.75 A violated in 0 structures by 0.30 A, kept. Peak 1819 (0.99, 2.20, 37.66 ppm): 6 chemical-shift based assignments, quality = 0.668, support = 5.33, residual support = 37.1: QG2 VAL 43 - HG3 GLU- 36 3.45 +/- 1.20 43.922% * 33.9641% (0.55 6.39 35.09) = 53.851% kept QG2 THR 41 - HG3 GLU- 36 5.07 +/- 1.06 16.343% * 45.0583% (0.93 5.07 43.17) = 26.583% kept QG1 VAL 43 - HG3 GLU- 36 4.47 +/- 1.57 29.680% * 17.5124% (0.63 2.88 35.09) = 18.763% kept QG1 VAL 38 - HG3 GLU- 36 7.29 +/- 0.56 6.557% * 3.3722% (0.52 0.68 16.61) = 0.798% kept QG2 THR 62 - HG3 GLU- 36 9.78 +/- 2.07 2.650% * 0.0290% (0.15 0.02 0.02) = 0.003% QG2 THR 106 - HG3 GLU- 36 26.69 +/- 9.84 0.848% * 0.0641% (0.33 0.02 0.02) = 0.002% Distance limit 3.99 A violated in 0 structures by 0.01 A, kept. Peak 1820 (0.98, 2.76, 37.66 ppm): 5 chemical-shift based assignments, quality = 0.789, support = 6.54, residual support = 37.5: QG2 VAL 43 - HG2 GLU- 36 3.66 +/- 0.97 44.452% * 38.9974% (0.75 7.07 35.09) = 58.502% kept QG2 THR 41 - HG2 GLU- 36 5.42 +/- 1.54 19.451% * 47.8121% (0.98 6.62 43.17) = 31.386% kept QG1 VAL 43 - HG2 GLU- 36 4.90 +/- 1.45 25.421% * 10.9346% (0.44 3.38 35.09) = 9.381% kept QG1 VAL 38 - HG2 GLU- 36 6.95 +/- 1.01 9.713% * 2.2273% (0.33 0.90 16.61) = 0.730% kept QG2 THR 106 - HG2 GLU- 36 26.81 +/- 9.74 0.963% * 0.0286% (0.19 0.02 0.02) = 0.001% Distance limit 3.97 A violated in 0 structures by 0.03 A, kept. Peak 1821 (7.33, 3.94, 61.28 ppm): 5 chemical-shift based assignments, quality = 0.586, support = 8.63, residual support = 31.5: HN THR 41 - HA GLU- 36 3.92 +/- 0.89 43.208% * 54.4347% (0.68 8.05 43.17) = 56.125% kept HN VAL 38 - HA GLU- 36 3.91 +/- 0.21 40.962% * 44.6378% (0.47 9.42 16.61) = 43.631% kept HD22 ASN 12 - HA GLU- 36 11.55 +/- 3.64 12.852% * 0.7794% (0.14 0.54 0.02) = 0.239% kept HN THR 14 - HA GLU- 36 13.84 +/- 3.63 1.544% * 0.1224% (0.61 0.02 0.02) = 0.005% QE PHE 16 - HA GLU- 36 14.08 +/- 3.29 1.434% * 0.0257% (0.13 0.02 0.02) = 0.001% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 1822 (7.76, 3.94, 61.28 ppm): 3 chemical-shift based assignments, quality = 0.549, support = 7.67, residual support = 147.9: O HN GLU- 36 - HA GLU- 36 2.75 +/- 0.09 66.661% * 82.4848% (0.59 10.0 7.60 154.43) = 92.139% kept O HN LEU 37 - HA GLU- 36 3.62 +/- 0.03 29.079% * 15.8941% (0.11 10.0 8.58 72.03) = 7.745% kept HN SER 45 - HA GLU- 36 7.41 +/- 0.99 4.260% * 1.6211% (0.33 1.0 0.70 0.02) = 0.116% kept Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 1823 (7.87, 3.94, 61.28 ppm): 3 chemical-shift based assignments, quality = 0.611, support = 4.27, residual support = 7.03: HN GLY 40 - HA GLU- 36 4.11 +/- 0.64 96.488% * 99.1948% (0.61 4.27 7.03) = 99.988% kept HN VAL 97 - HA GLU- 36 21.55 +/- 6.83 2.554% * 0.2493% (0.33 0.02 0.02) = 0.007% HN LYS+ 118 - HA GLU- 36 59.65 +/-17.58 0.958% * 0.5560% (0.73 0.02 0.02) = 0.006% Distance limit 4.22 A violated in 0 structures by 0.22 A, kept. Peak 1824 (8.03, 3.94, 61.28 ppm): 6 chemical-shift based assignments, quality = 0.424, support = 4.85, residual support = 49.8: HN LEU 35 - HA GLU- 36 5.02 +/- 0.33 57.087% * 42.3244% (0.18 6.86 85.81) = 56.037% kept HN ASP- 44 - HA GLU- 36 6.25 +/- 0.90 33.299% * 56.8683% (0.73 2.30 3.90) = 43.919% kept HN LYS+ 92 - HA GLU- 36 17.93 +/- 5.26 2.851% * 0.4134% (0.61 0.02 0.02) = 0.027% HN PHE 91 - HA GLU- 36 15.68 +/- 4.49 4.961% * 0.0979% (0.14 0.02 0.02) = 0.011% HN LYS+ 109 - HA GLU- 36 35.79 +/-13.55 1.405% * 0.1102% (0.16 0.02 0.02) = 0.004% HN VAL 114 - HA GLU- 36 49.35 +/-15.53 0.398% * 0.1857% (0.27 0.02 0.02) = 0.002% Distance limit 4.89 A violated in 0 structures by 0.06 A, kept. Peak 1825 (8.30, 3.94, 61.28 ppm): 6 chemical-shift based assignments, quality = 0.503, support = 8.62, residual support = 21.0: HN VAL 39 - HA GLU- 36 3.05 +/- 0.30 96.775% * 99.0827% (0.50 8.62 21.04) = 99.994% kept HN LEU 28 - HA GLU- 36 13.42 +/- 1.65 1.352% * 0.2031% (0.44 0.02 0.02) = 0.003% HN MET 102 - HA GLU- 36 25.29 +/- 8.03 0.479% * 0.3231% (0.71 0.02 0.02) = 0.002% HN GLN 56 - HA GLU- 36 18.68 +/- 1.57 0.487% * 0.1501% (0.33 0.02 0.02) = 0.001% HN SER 103 - HA GLU- 36 25.58 +/- 8.56 0.457% * 0.1376% (0.30 0.02 0.02) = 0.001% HN ASP- 55 - HA GLU- 36 19.14 +/- 1.40 0.451% * 0.1033% (0.23 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 1826 (7.33, 2.17, 30.22 ppm): 5 chemical-shift based assignments, quality = 0.848, support = 7.83, residual support = 33.4: HN THR 41 - HB2 GLU- 36 4.50 +/- 1.40 52.071% * 52.3296% (0.90 7.68 43.17) = 63.217% kept HN VAL 38 - HB2 GLU- 36 5.45 +/- 0.27 33.914% * 46.4143% (0.76 8.14 16.61) = 36.520% kept HD22 ASN 12 - HB2 GLU- 36 11.89 +/- 2.82 9.836% * 1.1256% (0.31 0.48 0.02) = 0.257% kept HN THR 14 - HB2 GLU- 36 14.73 +/- 2.60 2.292% * 0.0884% (0.59 0.02 0.02) = 0.005% QE PHE 16 - HB2 GLU- 36 15.04 +/- 2.20 1.887% * 0.0422% (0.28 0.02 0.02) = 0.002% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 1827 (7.77, 2.17, 30.22 ppm): 3 chemical-shift based assignments, quality = 0.828, support = 7.25, residual support = 150.2: O HN GLU- 36 - HB2 GLU- 36 2.78 +/- 0.44 65.135% * 87.9361% (0.86 10.0 7.25 154.43) = 95.137% kept HN LEU 37 - HB2 GLU- 36 3.83 +/- 0.23 28.205% * 9.8607% (0.25 1.0 7.63 72.03) = 4.620% kept HN SER 45 - HB2 GLU- 36 6.48 +/- 0.74 6.660% * 2.2032% (0.59 1.0 0.73 0.02) = 0.244% kept Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 1828 (8.04, 2.17, 30.22 ppm): 5 chemical-shift based assignments, quality = 0.597, support = 4.47, residual support = 47.8: HN LEU 35 - HB2 GLU- 36 5.24 +/- 0.53 43.764% * 56.7751% (0.37 6.51 85.81) = 53.617% kept HN ASP- 44 - HB2 GLU- 36 4.94 +/- 0.64 50.627% * 42.4302% (0.86 2.11 3.90) = 46.353% kept HN LYS+ 92 - HB2 GLU- 36 18.00 +/- 4.48 2.179% * 0.4097% (0.87 0.02 0.02) = 0.019% HN PHE 91 - HB2 GLU- 36 15.88 +/- 3.61 3.047% * 0.1448% (0.31 0.02 0.02) = 0.010% HN VAL 114 - HB2 GLU- 36 49.07 +/-15.35 0.384% * 0.2403% (0.51 0.02 0.02) = 0.002% Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 1829 (8.33, 2.17, 30.22 ppm): 10 chemical-shift based assignments, quality = 0.549, support = 5.61, residual support = 21.0: HN VAL 39 - HB2 GLU- 36 5.13 +/- 0.36 63.745% * 95.1340% (0.55 5.63 21.04) = 99.633% kept HN THR 11 - HB2 GLU- 36 12.23 +/- 2.94 7.340% * 1.1952% (0.34 0.11 0.02) = 0.144% kept HN ASP- 83 - HB2 GLU- 36 10.65 +/- 2.65 12.287% * 0.5374% (0.87 0.02 0.02) = 0.108% kept HN ASN 88 - HB2 GLU- 36 13.24 +/- 2.41 5.162% * 0.3825% (0.62 0.02 0.02) = 0.032% HN LEU 28 - HB2 GLU- 36 13.07 +/- 1.27 4.628% * 0.3825% (0.62 0.02 0.02) = 0.029% HN GLU- 101 - HB2 GLU- 36 23.17 +/- 6.76 1.408% * 0.5374% (0.87 0.02 0.02) = 0.012% HN ASP- 112 - HB2 GLU- 36 43.68 +/-14.76 1.333% * 0.5374% (0.87 0.02 0.02) = 0.012% HN ASP- 105 - HB2 GLU- 36 28.96 +/-10.05 1.736% * 0.3825% (0.62 0.02 0.02) = 0.011% HN GLN 56 - HB2 GLU- 36 19.30 +/- 1.36 1.320% * 0.4651% (0.76 0.02 0.02) = 0.010% HN GLU- 3 - HB2 GLU- 36 21.06 +/- 1.39 1.041% * 0.4459% (0.73 0.02 0.02) = 0.008% Distance limit 5.44 A violated in 0 structures by 0.03 A, kept. Peak 1830 (7.33, 1.97, 30.22 ppm): 5 chemical-shift based assignments, quality = 0.763, support = 7.78, residual support = 35.4: HN THR 41 - HB3 GLU- 36 3.63 +/- 1.36 57.023% * 56.6156% (0.84 7.58 43.17) = 70.784% kept HN VAL 38 - HB3 GLU- 36 5.11 +/- 0.31 30.840% * 43.1889% (0.59 8.25 16.61) = 29.204% kept HD22 ASN 12 - HB3 GLU- 36 12.02 +/- 2.43 8.728% * 0.0320% (0.18 0.02 0.02) = 0.006% HN THR 14 - HB3 GLU- 36 14.85 +/- 2.25 1.914% * 0.1352% (0.76 0.02 0.02) = 0.006% QE PHE 16 - HB3 GLU- 36 15.10 +/- 2.23 1.495% * 0.0283% (0.16 0.02 0.02) = 0.001% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 1831 (7.78, 1.97, 30.22 ppm): 3 chemical-shift based assignments, quality = 0.827, support = 7.42, residual support = 140.4: O HN GLU- 36 - HB3 GLU- 36 3.35 +/- 0.38 44.198% * 82.9163% (0.90 10.0 7.39 154.43) = 83.252% kept HN LEU 37 - HB3 GLU- 36 3.32 +/- 0.51 46.272% * 15.6353% (0.44 1.0 7.73 72.03) = 16.435% kept HN SER 45 - HB3 GLU- 36 6.08 +/- 0.71 9.530% * 1.4484% (0.79 1.0 0.40 0.02) = 0.314% kept Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 1832 (8.33, 1.97, 30.22 ppm): 11 chemical-shift based assignments, quality = 0.756, support = 5.49, residual support = 21.0: HN VAL 39 - HB3 GLU- 36 4.75 +/- 0.34 69.844% * 97.3857% (0.76 5.50 21.04) = 99.887% kept HN ASP- 83 - HB3 GLU- 36 10.60 +/- 2.18 9.647% * 0.3397% (0.73 0.02 0.02) = 0.048% HN LEU 28 - HB3 GLU- 36 13.86 +/- 1.36 3.243% * 0.3805% (0.81 0.02 0.02) = 0.018% HN ASN 88 - HB3 GLU- 36 13.28 +/- 1.91 4.245% * 0.1902% (0.41 0.02 0.02) = 0.012% HN THR 11 - HB3 GLU- 36 12.55 +/- 2.47 5.847% * 0.0840% (0.18 0.02 0.02) = 0.007% HN GLU- 101 - HB3 GLU- 36 23.05 +/- 6.96 1.307% * 0.3397% (0.73 0.02 0.02) = 0.007% HN GLN 56 - HB3 GLU- 36 20.15 +/- 1.44 0.979% * 0.4158% (0.89 0.02 0.02) = 0.006% HN ASP- 112 - HB3 GLU- 36 43.37 +/-14.94 1.181% * 0.3397% (0.73 0.02 0.02) = 0.006% HN ASP- 105 - HB3 GLU- 36 28.67 +/-10.33 1.450% * 0.1902% (0.41 0.02 0.02) = 0.004% HN GLU- 3 - HB3 GLU- 36 21.66 +/- 1.05 0.787% * 0.2402% (0.51 0.02 0.02) = 0.003% HN MET 102 - HB3 GLU- 36 24.90 +/- 8.25 1.470% * 0.0944% (0.20 0.02 0.02) = 0.002% Distance limit 3.99 A violated in 0 structures by 0.77 A, kept. Peak 1833 (7.77, 2.76, 37.66 ppm): 3 chemical-shift based assignments, quality = 0.788, support = 7.59, residual support = 136.9: HN GLU- 36 - HG2 GLU- 36 2.38 +/- 0.59 46.695% * 78.4385% (0.93 7.71 154.43) = 78.800% kept HN LEU 37 - HG2 GLU- 36 2.59 +/- 1.06 45.949% * 21.4223% (0.27 7.16 72.03) = 21.178% kept HN SER 45 - HG2 GLU- 36 7.51 +/- 1.32 7.356% * 0.1392% (0.63 0.02 0.02) = 0.022% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 1834 (7.77, 2.20, 37.66 ppm): 3 chemical-shift based assignments, quality = 0.747, support = 6.79, residual support = 130.8: HN GLU- 36 - HG3 GLU- 36 3.13 +/- 0.74 41.530% * 72.6814% (0.93 6.80 154.43) = 72.071% kept HN LEU 37 - HG3 GLU- 36 2.82 +/- 0.91 51.916% * 21.8392% (0.27 6.96 72.03) = 27.072% kept HN SER 45 - HG3 GLU- 36 6.76 +/- 1.00 6.554% * 5.4794% (0.63 0.75 0.02) = 0.858% kept Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 1835 (7.80, 4.17, 57.08 ppm): 6 chemical-shift based assignments, quality = 0.797, support = 9.0, residual support = 225.6: O HN LEU 37 - HA LEU 37 2.73 +/- 0.06 80.427% * 89.7429% (0.81 10.0 9.03 227.94) = 98.474% kept HN GLU- 36 - HA LEU 37 5.30 +/- 0.16 11.141% * 9.9904% (0.26 1.0 6.96 72.03) = 1.519% kept HN SER 45 - HA LEU 37 8.02 +/- 1.72 6.364% * 0.0602% (0.54 1.0 0.02 0.02) = 0.005% HN SER 45 - HA GLU- 89 13.43 +/- 2.14 1.125% * 0.0696% (0.62 1.0 0.02 0.02) = 0.001% HN LEU 37 - HA GLU- 89 16.71 +/- 2.75 0.488% * 0.1038% (0.93 1.0 0.02 0.02) = 0.001% HN GLU- 36 - HA GLU- 89 16.41 +/- 2.66 0.455% * 0.0332% (0.30 1.0 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 1836 (7.34, 4.17, 57.08 ppm): 10 chemical-shift based assignments, quality = 0.808, support = 8.51, residual support = 74.1: O HN VAL 38 - HA LEU 37 3.55 +/- 0.05 39.066% * 71.1883% (0.82 10.0 9.01 90.33) = 77.739% kept HN THR 41 - HA LEU 37 3.94 +/- 0.63 30.519% * 24.4196% (0.79 1.0 7.11 17.26) = 20.833% kept HD22 ASN 12 - HA GLU- 89 6.26 +/- 1.75 12.449% * 4.0424% (0.55 1.0 1.70 20.40) = 1.407% kept HN THR 14 - HA GLU- 89 7.35 +/- 2.05 8.901% * 0.0345% (0.40 1.0 0.02 0.02) = 0.009% QE PHE 16 - HA GLU- 89 10.09 +/- 3.14 3.884% * 0.0442% (0.51 1.0 0.02 0.02) = 0.005% HD22 ASN 12 - HA LEU 37 13.08 +/- 3.16 2.483% * 0.0411% (0.47 1.0 0.02 0.02) = 0.003% HN THR 41 - HA GLU- 89 15.47 +/- 4.01 0.931% * 0.0794% (0.91 1.0 0.02 0.02) = 0.002% HN VAL 38 - HA GLU- 89 16.78 +/- 3.52 0.567% * 0.0823% (0.95 1.0 0.02 0.02) = 0.001% QE PHE 16 - HA LEU 37 14.99 +/- 2.41 0.618% * 0.0382% (0.44 1.0 0.02 0.02) = 0.001% HN THR 14 - HA LEU 37 15.31 +/- 2.03 0.581% * 0.0299% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 1837 (7.34, 1.74, 41.87 ppm): 5 chemical-shift based assignments, quality = 0.784, support = 9.26, residual support = 81.7: HN VAL 38 - HB2 LEU 37 3.49 +/- 0.28 78.000% * 60.4223% (0.80 9.50 90.33) = 88.160% kept HN THR 41 - HB2 LEU 37 6.24 +/- 0.52 16.228% * 38.8608% (0.65 7.56 17.26) = 11.797% kept HD22 ASN 12 - HB2 LEU 37 13.93 +/- 3.58 3.644% * 0.5917% (0.62 0.12 0.02) = 0.040% QE PHE 16 - HB2 LEU 37 15.25 +/- 1.99 1.086% * 0.0932% (0.59 0.02 0.02) = 0.002% HN THR 14 - HB2 LEU 37 15.89 +/- 2.05 1.041% * 0.0320% (0.20 0.02 0.02) = 0.001% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 1838 (7.79, 1.74, 41.87 ppm): 3 chemical-shift based assignments, quality = 0.722, support = 9.23, residual support = 223.7: O HN LEU 37 - HB2 LEU 37 2.12 +/- 0.31 88.867% * 77.9635% (0.73 10.0 9.29 227.94) = 97.276% kept HN GLU- 36 - HB2 LEU 37 4.66 +/- 0.41 8.828% * 21.9513% (0.59 1.0 6.95 72.03) = 2.721% kept HN SER 45 - HB2 LEU 37 9.34 +/- 2.06 2.305% * 0.0852% (0.79 1.0 0.02 0.02) = 0.003% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 1839 (7.34, 1.60, 41.87 ppm): 10 chemical-shift based assignments, quality = 0.789, support = 7.46, residual support = 79.6: HN VAL 38 - HB3 LEU 37 4.07 +/- 0.52 60.916% * 66.5008% (0.79 8.04 90.33) = 85.326% kept HN THR 41 - HB3 LEU 37 6.17 +/- 0.61 21.251% * 32.6352% (0.77 4.09 17.26) = 14.608% kept HD22 ASN 12 - HB3 LEU 37 14.28 +/- 3.72 4.602% * 0.5762% (0.46 0.12 0.02) = 0.056% QE PHE 16 - HB3 LEU 37 15.58 +/- 2.23 1.320% * 0.0888% (0.43 0.02 0.02) = 0.002% HN VAL 38 - HB2 LEU 57 15.35 +/- 3.63 3.143% * 0.0371% (0.18 0.02 0.02) = 0.002% HN THR 14 - HB3 LEU 37 16.18 +/- 2.39 1.240% * 0.0694% (0.33 0.02 0.02) = 0.002% QE PHE 16 - HB2 LEU 57 16.00 +/- 3.10 3.039% * 0.0199% (0.10 0.02 0.02) = 0.001% HD22 ASN 12 - HB2 LEU 57 15.21 +/- 1.88 1.569% * 0.0214% (0.10 0.02 0.02) = 0.001% HN THR 41 - HB2 LEU 57 17.98 +/- 2.47 0.907% * 0.0358% (0.17 0.02 0.02) = 0.001% HN THR 14 - HB2 LEU 57 14.89 +/- 2.29 2.013% * 0.0156% (0.07 0.02 0.02) = 0.001% Distance limit 4.17 A violated in 0 structures by 0.07 A, kept. Peak 1840 (7.79, 1.60, 41.87 ppm): 6 chemical-shift based assignments, quality = 0.721, support = 7.52, residual support = 222.1: O HN LEU 37 - HB3 LEU 37 3.16 +/- 0.29 75.697% * 80.3723% (0.73 10.0 7.58 227.94) = 96.271% kept HN GLU- 36 - HB3 LEU 37 5.87 +/- 0.38 12.052% * 19.4876% (0.59 1.0 5.99 72.03) = 3.716% kept HN SER 45 - HB3 LEU 37 9.46 +/- 2.16 8.591% * 0.0878% (0.79 1.0 0.02 0.02) = 0.012% HN LEU 37 - HB2 LEU 57 15.68 +/- 3.28 1.649% * 0.0180% (0.16 1.0 0.02 0.02) = 0.000% HN GLU- 36 - HB2 LEU 57 14.06 +/- 2.08 1.426% * 0.0146% (0.13 1.0 0.02 0.02) = 0.000% HN SER 45 - HB2 LEU 57 16.91 +/- 1.57 0.584% * 0.0197% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 1841 (7.34, 1.72, 27.63 ppm): 5 chemical-shift based assignments, quality = 0.971, support = 8.27, residual support = 83.1: HN VAL 38 - HG LEU 37 3.92 +/- 1.02 73.317% * 69.0966% (0.97 8.74 90.33) = 90.078% kept HN THR 41 - HG LEU 37 7.11 +/- 0.70 18.389% * 30.2018% (0.94 3.96 17.26) = 9.875% kept HD22 ASN 12 - HG LEU 37 14.83 +/- 3.90 4.196% * 0.5504% (0.56 0.12 0.02) = 0.041% QE PHE 16 - HG LEU 37 15.60 +/- 2.60 2.012% * 0.0848% (0.52 0.02 0.02) = 0.003% HN THR 14 - HG LEU 37 16.44 +/- 2.56 2.087% * 0.0663% (0.41 0.02 0.02) = 0.002% Distance limit 4.71 A violated in 0 structures by 0.07 A, kept. Peak 1842 (7.79, 1.72, 27.63 ppm): 3 chemical-shift based assignments, quality = 0.951, support = 7.36, residual support = 216.2: HN LEU 37 - HG LEU 37 3.80 +/- 0.50 71.165% * 74.8877% (0.99 7.58 227.94) = 92.490% kept HN GLU- 36 - HG LEU 37 6.13 +/- 0.65 17.271% * 24.9394% (0.52 4.75 72.03) = 7.475% kept HN SER 45 - HG LEU 37 10.64 +/- 2.37 11.565% * 0.1730% (0.86 0.02 0.02) = 0.035% Distance limit 3.45 A violated in 0 structures by 0.41 A, kept. Peak 1843 (7.33, 0.93, 25.04 ppm): 5 chemical-shift based assignments, quality = 0.567, support = 7.58, residual support = 76.5: HN VAL 38 - QD1 LEU 37 4.25 +/- 0.72 64.128% * 57.6826% (0.53 8.37 90.33) = 81.077% kept HN THR 41 - QD1 LEU 37 6.73 +/- 0.63 20.562% * 41.8476% (0.75 4.25 17.26) = 18.860% kept HD22 ASN 12 - QD1 LEU 37 12.77 +/- 3.61 7.656% * 0.2544% (0.16 0.12 0.02) = 0.043% HN THR 14 - QD1 LEU 37 14.15 +/- 2.83 4.543% * 0.1781% (0.68 0.02 0.02) = 0.018% QE PHE 16 - QD1 LEU 37 13.34 +/- 2.35 3.111% * 0.0373% (0.14 0.02 0.02) = 0.003% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 1844 (7.78, 0.93, 25.04 ppm): 3 chemical-shift based assignments, quality = 0.602, support = 7.34, residual support = 191.5: HN LEU 37 - QD1 LEU 37 3.99 +/- 0.27 67.628% * 50.0147% (0.56 7.81 227.94) = 76.659% kept HN GLU- 36 - QD1 LEU 37 5.96 +/- 0.49 20.636% * 49.8026% (0.75 5.79 72.03) = 23.293% kept HN SER 45 - QD1 LEU 37 9.41 +/- 2.05 11.735% * 0.1827% (0.80 0.02 0.02) = 0.049% Distance limit 4.11 A violated in 0 structures by 0.02 A, kept. Peak 1845 (7.33, 0.86, 23.43 ppm): 5 chemical-shift based assignments, quality = 0.113, support = 8.96, residual support = 64.1: HN VAL 38 - QD2 LEU 37 3.14 +/- 0.95 62.808% * 46.2387% (0.10 9.61 90.33) = 64.046% kept HN THR 41 - QD2 LEU 37 5.28 +/- 0.95 30.420% * 53.5816% (0.14 7.80 17.26) = 35.946% kept HN THR 14 - QD2 LEU 37 13.31 +/- 2.04 1.793% * 0.1243% (0.13 0.02 0.02) = 0.005% HD22 ASN 12 - QD2 LEU 37 11.86 +/- 3.06 3.542% * 0.0294% (0.03 0.02 0.02) = 0.002% QE PHE 16 - QD2 LEU 37 12.68 +/- 2.23 1.438% * 0.0261% (0.03 0.02 0.02) = 0.001% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 1846 (7.79, 0.86, 23.43 ppm): 3 chemical-shift based assignments, quality = 0.132, support = 7.82, residual support = 207.5: HN LEU 37 - QD2 LEU 37 3.33 +/- 0.78 67.628% * 63.4655% (0.14 8.13 227.94) = 86.941% kept HN GLU- 36 - QD2 LEU 37 5.27 +/- 1.07 17.659% * 36.3639% (0.11 5.75 72.03) = 13.008% kept HN SER 45 - QD2 LEU 37 8.48 +/- 2.08 14.712% * 0.1707% (0.15 0.02 0.02) = 0.051% Distance limit 4.00 A violated in 0 structures by 0.03 A, kept. Peak 1847 (8.30, 0.86, 23.43 ppm): 6 chemical-shift based assignments, quality = 0.104, support = 6.81, residual support = 25.9: HN VAL 39 - QD2 LEU 37 4.37 +/- 0.47 88.321% * 98.8424% (0.10 6.81 25.91) = 99.968% kept HN LEU 28 - QD2 LEU 37 12.77 +/- 1.82 4.104% * 0.2563% (0.09 0.02 0.02) = 0.012% HN MET 102 - QD2 LEU 37 22.42 +/- 7.09 2.044% * 0.4078% (0.15 0.02 0.02) = 0.010% HN GLN 56 - QD2 LEU 37 17.50 +/- 2.95 2.384% * 0.1894% (0.07 0.02 0.02) = 0.005% HN SER 103 - QD2 LEU 37 22.69 +/- 7.38 1.356% * 0.1737% (0.06 0.02 0.02) = 0.003% HN ASP- 55 - QD2 LEU 37 17.78 +/- 2.47 1.789% * 0.1304% (0.05 0.02 0.02) = 0.003% Distance limit 4.36 A violated in 0 structures by 0.20 A, kept. Peak 1848 (1.61, 0.93, 25.04 ppm): 13 chemical-shift based assignments, quality = 0.794, support = 6.12, residual support = 226.8: O T HB3 LEU 37 - QD1 LEU 37 2.33 +/- 0.23 48.439% * 92.7334% (0.80 10.0 10.00 6.15 227.94) = 99.513% kept HG2 LYS+ 34 - QD1 LEU 37 5.64 +/- 2.20 14.714% * 0.5090% (0.23 1.0 1.00 0.39 0.02) = 0.166% kept QG2 THR 10 - QD1 LEU 37 9.10 +/- 2.26 1.312% * 5.2189% (0.58 1.0 1.00 1.55 0.94) = 0.152% kept HD3 LYS+ 34 - QD1 LEU 37 5.43 +/- 2.19 14.588% * 0.4044% (0.28 1.0 1.00 0.25 0.02) = 0.131% kept T HB2 LEU 57 - QD1 LEU 37 14.84 +/- 4.94 2.663% * 0.3227% (0.28 1.0 10.00 0.02 0.02) = 0.019% HB3 GLN 49 - QD1 LEU 37 12.07 +/- 4.24 6.234% * 0.0723% (0.62 1.0 1.00 0.02 0.02) = 0.010% T HB VAL 73 - QD1 LEU 37 14.27 +/- 2.24 0.261% * 0.4977% (0.43 1.0 10.00 0.02 0.02) = 0.003% HG2 ARG+ 47 - QD1 LEU 37 12.33 +/- 3.67 5.302% * 0.0211% (0.18 1.0 1.00 0.02 0.02) = 0.002% QB ARG+ 115 - QD1 LEU 37 39.06 +/-13.67 2.203% * 0.0263% (0.23 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 58 - QD1 LEU 37 14.76 +/- 3.24 0.578% * 0.0850% (0.73 1.0 1.00 0.02 0.02) = 0.001% HB2 ARG+ 47 - QD1 LEU 37 11.49 +/- 3.27 3.109% * 0.0146% (0.13 1.0 1.00 0.02 0.02) = 0.001% QD LYS+ 66 - QD1 LEU 37 14.87 +/- 1.90 0.195% * 0.0758% (0.65 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 58 - QD1 LEU 37 14.67 +/- 2.81 0.402% * 0.0187% (0.16 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 1849 (1.73, 0.93, 25.04 ppm): 15 chemical-shift based assignments, quality = 0.609, support = 6.3, residual support = 227.7: O T HG LEU 37 - QD1 LEU 37 2.10 +/- 0.02 53.906% * 53.8333% (0.65 10.0 10.00 5.96 227.94) = 67.274% kept O T HB2 LEU 37 - QD1 LEU 37 2.58 +/- 0.35 32.353% * 43.4912% (0.53 10.0 10.00 7.01 227.94) = 32.620% kept HD2 LYS+ 34 - QD1 LEU 37 5.77 +/- 2.02 6.384% * 0.3711% (0.36 1.0 1.00 0.25 0.02) = 0.055% QG2 THR 10 - QD1 LEU 37 9.10 +/- 2.26 0.997% * 1.9406% (0.30 1.0 1.00 1.55 0.94) = 0.045% HD2 LYS+ 33 - QD1 LEU 37 7.74 +/- 2.55 3.119% * 0.0583% (0.70 1.0 1.00 0.02 0.02) = 0.004% QB LYS+ 92 - QD1 LEU 37 15.71 +/- 5.15 0.609% * 0.0354% (0.43 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - QD1 LEU 37 14.76 +/- 3.24 0.372% * 0.0522% (0.63 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 109 - QD1 LEU 37 27.77 +/-11.42 0.383% * 0.0276% (0.33 1.0 1.00 0.02 0.02) = 0.000% HB VAL 4 - QD1 LEU 37 13.31 +/- 2.37 0.288% * 0.0301% (0.36 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD1 LEU 37 11.50 +/- 2.27 0.557% * 0.0118% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - QD1 LEU 37 14.36 +/- 2.15 0.219% * 0.0276% (0.33 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 78 - QD1 LEU 37 12.91 +/- 2.33 0.333% * 0.0150% (0.18 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 119 - QD1 LEU 37 47.38 +/-14.04 0.104% * 0.0462% (0.56 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 109 - QD1 LEU 37 27.70 +/-11.00 0.319% * 0.0133% (0.16 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 120 - QD1 LEU 37 49.99 +/-14.02 0.058% * 0.0462% (0.56 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 1850 (1.61, 4.17, 57.08 ppm): 26 chemical-shift based assignments, quality = 0.817, support = 6.64, residual support = 227.6: O T HB3 LEU 37 - HA LEU 37 2.37 +/- 0.26 79.538% * 91.1622% (0.82 10.0 10.00 6.65 227.94) = 99.841% kept QG2 THR 10 - HA LEU 37 10.35 +/- 2.51 1.774% * 5.6259% (0.60 1.0 1.00 1.69 0.94) = 0.137% kept T HB3 LEU 37 - HA GLU- 89 17.82 +/- 3.81 0.445% * 1.0542% (0.95 1.0 10.00 0.02 0.02) = 0.006% T HB2 LEU 57 - HA LEU 37 17.57 +/- 3.69 0.688% * 0.3172% (0.28 1.0 10.00 0.02 0.02) = 0.003% T HB2 LEU 57 - HA GLU- 89 16.47 +/- 4.63 0.499% * 0.3669% (0.33 1.0 10.00 0.02 0.02) = 0.003% HD3 LYS+ 34 - HA LEU 37 7.34 +/- 1.60 5.151% * 0.0317% (0.28 1.0 1.00 0.02 0.02) = 0.002% QG2 THR 10 - HA GLU- 89 10.45 +/- 1.57 1.252% * 0.0768% (0.69 1.0 1.00 0.02 0.02) = 0.001% T QB ARG+ 115 - HA LEU 37 46.52 +/-15.45 0.275% * 0.2586% (0.23 1.0 10.00 0.02 0.02) = 0.001% HB3 GLN 49 - HA LEU 37 14.05 +/- 2.67 0.982% * 0.0711% (0.64 1.0 1.00 0.02 0.02) = 0.001% HB3 GLN 49 - HA GLU- 89 14.17 +/- 3.75 0.742% * 0.0822% (0.74 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 34 - HA LEU 37 8.63 +/- 1.30 2.127% * 0.0259% (0.23 1.0 1.00 0.02 0.02) = 0.001% HG2 ARG+ 47 - HA GLU- 89 11.32 +/- 3.01 1.506% * 0.0239% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB2 ARG+ 47 - HA GLU- 89 10.67 +/- 2.66 1.423% * 0.0166% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA LEU 37 18.17 +/- 2.39 0.263% * 0.0836% (0.75 1.0 1.00 0.02 0.02) = 0.000% HG2 ARG+ 47 - HA LEU 37 13.31 +/- 2.06 0.777% * 0.0207% (0.19 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HA LEU 37 18.74 +/- 1.50 0.187% * 0.0745% (0.67 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA GLU- 89 21.26 +/- 3.54 0.137% * 0.0967% (0.87 1.0 1.00 0.02 0.02) = 0.000% HB2 ARG+ 47 - HA LEU 37 12.24 +/- 1.58 0.859% * 0.0144% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HA LEU 37 18.20 +/- 2.59 0.243% * 0.0489% (0.44 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 34 - HA GLU- 89 18.57 +/- 3.23 0.230% * 0.0367% (0.33 1.0 1.00 0.02 0.02) = 0.000% T QB ARG+ 115 - HA GLU- 89 46.70 +/-12.49 0.028% * 0.2990% (0.27 1.0 10.00 0.02 0.02) = 0.000% HG2 LYS+ 34 - HA GLU- 89 19.42 +/- 3.49 0.237% * 0.0299% (0.27 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HA GLU- 89 22.99 +/- 3.01 0.112% * 0.0566% (0.51 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HA GLU- 89 25.79 +/- 2.71 0.071% * 0.0861% (0.77 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 58 - HA LEU 37 18.00 +/- 2.26 0.263% * 0.0184% (0.17 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 58 - HA GLU- 89 19.40 +/- 3.42 0.191% * 0.0213% (0.19 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 1851 (1.75, 4.17, 57.08 ppm): 22 chemical-shift based assignments, quality = 0.758, support = 7.42, residual support = 227.6: O T HB2 LEU 37 - HA LEU 37 2.79 +/- 0.16 54.666% * 79.3827% (0.82 10.0 10.00 7.51 227.94) = 90.884% kept O T HG LEU 37 - HA LEU 37 3.65 +/- 0.36 26.750% * 16.0271% (0.17 10.0 10.00 6.60 227.94) = 8.979% kept QG2 THR 10 - HA LEU 37 10.35 +/- 2.51 1.923% * 2.2800% (0.28 1.0 1.00 1.69 0.94) = 0.092% HD2 LYS+ 34 - HA LEU 37 8.05 +/- 1.51 4.386% * 0.3063% (0.83 1.0 1.00 0.08 0.02) = 0.028% T HB2 LEU 37 - HA GLU- 89 17.58 +/- 3.18 0.373% * 0.9180% (0.95 1.0 10.00 0.02 0.02) = 0.007% HD2 LYS+ 33 - HA LEU 37 9.04 +/- 2.29 4.530% * 0.0202% (0.21 1.0 1.00 0.02 0.02) = 0.002% T HG LEU 37 - HA GLU- 89 18.27 +/- 3.49 0.318% * 0.1853% (0.19 1.0 10.00 0.02 0.02) = 0.001% QB ARG+ 78 - HA GLU- 89 14.14 +/- 2.72 0.671% * 0.0782% (0.81 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 10 - HA GLU- 89 10.45 +/- 1.57 1.445% * 0.0311% (0.32 1.0 1.00 0.02 0.02) = 0.001% QD1 LEU 71 - HA LEU 37 14.31 +/- 2.43 0.611% * 0.0619% (0.64 1.0 1.00 0.02 0.02) = 0.001% HD2 LYS+ 34 - HA GLU- 89 18.94 +/- 3.72 0.270% * 0.0928% (0.96 1.0 1.00 0.02 0.02) = 0.001% QB ARG+ 78 - HA LEU 37 15.60 +/- 1.61 0.350% * 0.0676% (0.70 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 109 - HA LEU 37 32.61 +/-12.79 0.344% * 0.0648% (0.67 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HA LEU 37 17.79 +/- 1.85 0.242% * 0.0794% (0.82 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 61 - HA LEU 37 12.65 +/- 3.52 1.642% * 0.0110% (0.11 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HA GLU- 89 19.73 +/- 2.40 0.200% * 0.0716% (0.74 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA LEU 37 18.17 +/- 2.39 0.249% * 0.0552% (0.57 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HA GLU- 89 23.05 +/- 3.27 0.132% * 0.0918% (0.95 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA GLU- 89 21.26 +/- 3.54 0.175% * 0.0639% (0.66 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 109 - HA GLU- 89 33.58 +/- 8.83 0.089% * 0.0750% (0.77 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 61 - HA GLU- 89 18.95 +/- 4.90 0.441% * 0.0127% (0.13 1.0 1.00 0.02 0.02) = 0.000% HD2 LYS+ 33 - HA GLU- 89 20.16 +/- 2.74 0.194% * 0.0234% (0.24 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 1852 (2.16, 4.17, 57.08 ppm): 22 chemical-shift based assignments, quality = 0.405, support = 3.73, residual support = 34.6: O QG GLU- 89 - HA GLU- 89 2.69 +/- 0.46 75.020% * 22.5398% (0.21 10.0 1.00 2.31 12.19) = 62.541% kept T HB2 GLU- 36 - HA LEU 37 5.36 +/- 0.42 13.323% * 75.9392% (0.72 1.0 10.00 6.09 72.03) = 37.420% kept T HB2 GLU- 36 - HA GLU- 89 15.75 +/- 2.85 0.560% * 0.8782% (0.84 1.0 10.00 0.02 0.02) = 0.018% HB ILE 48 - HA LEU 37 10.12 +/- 2.05 3.357% * 0.0868% (0.83 1.0 1.00 0.02 0.02) = 0.011% HB ILE 48 - HA GLU- 89 15.30 +/- 2.22 0.574% * 0.1003% (0.96 1.0 1.00 0.02 0.02) = 0.002% QG GLU- 89 - HA LEU 37 13.41 +/- 2.93 2.049% * 0.0195% (0.19 1.0 1.00 0.02 0.02) = 0.001% QG GLU- 98 - HA LEU 37 20.90 +/- 6.82 0.843% * 0.0426% (0.41 1.0 1.00 0.02 0.02) = 0.001% QG GLU- 101 - HA LEU 37 22.43 +/- 7.53 0.608% * 0.0360% (0.34 1.0 1.00 0.02 0.02) = 0.001% QG GLU- 98 - HA GLU- 89 17.11 +/- 3.53 0.424% * 0.0493% (0.47 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 19 - HA LEU 37 17.69 +/- 2.82 0.556% * 0.0270% (0.26 1.0 1.00 0.02 0.02) = 0.001% QG GLU- 101 - HA GLU- 89 20.61 +/- 4.48 0.254% * 0.0416% (0.40 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 19 - HA GLU- 89 18.80 +/- 2.90 0.307% * 0.0312% (0.30 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 68 - HA LEU 37 17.60 +/- 1.08 0.328% * 0.0270% (0.26 1.0 1.00 0.02 0.02) = 0.000% HB2 MET 26 - HA LEU 37 16.31 +/- 1.58 0.430% * 0.0195% (0.19 1.0 1.00 0.02 0.02) = 0.000% HG LEU 68 - HA LEU 37 16.71 +/- 1.79 0.425% * 0.0195% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 68 - HA GLU- 89 23.23 +/- 2.39 0.148% * 0.0312% (0.30 1.0 1.00 0.02 0.02) = 0.000% HG LEU 68 - HA GLU- 89 23.17 +/- 2.85 0.154% * 0.0225% (0.21 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 3 - HA LEU 37 21.84 +/- 2.51 0.205% * 0.0153% (0.15 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 3 - HA LEU 37 21.68 +/- 2.58 0.203% * 0.0153% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB2 MET 26 - HA GLU- 89 25.84 +/- 2.39 0.100% * 0.0225% (0.21 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 3 - HA GLU- 89 30.25 +/- 2.49 0.066% * 0.0177% (0.17 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 3 - HA GLU- 89 30.14 +/- 2.53 0.066% * 0.0177% (0.17 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 1853 (1.72, 3.88, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1854 (1.73, 0.86, 23.43 ppm): 15 chemical-shift based assignments, quality = 0.109, support = 6.41, residual support = 227.8: O T HG LEU 37 - QD2 LEU 37 2.09 +/- 0.01 53.872% * 49.5924% (0.11 10.0 10.00 6.00 227.94) = 69.380% kept O T HB2 LEU 37 - QD2 LEU 37 2.85 +/- 0.35 23.736% * 49.5924% (0.11 10.0 10.00 7.36 227.94) = 30.568% kept HD2 LYS+ 34 - QD2 LEU 37 6.18 +/- 2.32 10.337% * 0.1371% (0.08 1.0 1.00 0.08 0.02) = 0.037% HD2 LYS+ 33 - QD2 LEU 37 8.15 +/- 2.74 7.094% * 0.0547% (0.12 1.0 1.00 0.02 0.02) = 0.010% T HB3 LEU 71 - QD2 LEU 37 14.61 +/- 2.19 0.207% * 0.3324% (0.07 1.0 10.00 0.02 0.02) = 0.002% QB LYS+ 92 - QD2 LEU 37 15.02 +/- 5.20 1.340% * 0.0306% (0.07 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 10 - QD2 LEU 37 8.75 +/- 2.11 1.416% * 0.0252% (0.06 1.0 1.00 0.02 0.94) = 0.001% HB3 LYS+ 58 - QD2 LEU 37 14.87 +/- 2.59 0.257% * 0.0523% (0.12 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD2 LEU 37 11.74 +/- 2.42 0.572% * 0.0152% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB VAL 4 - QD2 LEU 37 13.79 +/- 2.52 0.248% * 0.0256% (0.06 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 78 - QD2 LEU 37 12.72 +/- 1.86 0.301% * 0.0190% (0.04 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 109 - QD2 LEU 37 27.81 +/-11.04 0.237% * 0.0233% (0.05 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 119 - QD2 LEU 37 47.09 +/-14.14 0.106% * 0.0414% (0.09 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 109 - QD2 LEU 37 27.72 +/-10.66 0.208% * 0.0170% (0.04 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 120 - QD2 LEU 37 49.68 +/-14.24 0.069% * 0.0414% (0.09 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 1855 (4.23, 0.89, 62.90 ppm): 10 chemical-shift based assignments, quality = 0.678, support = 0.02, residual support = 0.02: HA GLU- 3 - QG2 VAL 38 15.77 +/- 1.92 10.218% * 14.9265% (0.95 0.02 0.02) = 16.247% kept HB THR 85 - QG2 VAL 38 14.12 +/- 2.07 12.505% * 12.1936% (0.77 0.02 0.02) = 16.243% kept HA MET 26 - QG2 VAL 38 13.99 +/- 2.18 13.915% * 9.8511% (0.62 0.02 0.02) = 14.603% kept HA GLU- 94 - QG2 VAL 38 17.97 +/- 7.01 12.267% * 9.8511% (0.62 0.02 0.02) = 12.873% kept HA LYS+ 92 - QG2 VAL 38 15.83 +/- 5.77 12.921% * 6.8272% (0.43 0.02 0.02) = 9.397% kept HA ALA 116 - QG2 VAL 38 46.86 +/-14.63 5.060% * 14.0572% (0.89 0.02 0.02) = 7.577% kept HA LEU 71 - QG2 VAL 38 13.73 +/- 2.72 16.210% * 4.2339% (0.27 0.02 0.02) = 7.311% kept HA GLU- 101 - QG2 VAL 38 21.38 +/- 6.83 4.280% * 14.4051% (0.91 0.02 0.02) = 6.568% kept HB THR 2 - QG2 VAL 38 18.08 +/- 2.40 6.585% * 6.8272% (0.43 0.02 0.02) = 4.789% kept HA LYS+ 99 - QG2 VAL 38 19.44 +/- 6.41 6.040% * 6.8272% (0.43 0.02 0.02) = 4.393% kept Distance limit 3.84 A violated in 19 structures by 5.15 A, eliminated. Peak unassigned. Peak 1856 (7.34, 3.88, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1857 (7.79, 3.88, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1858 (8.31, 3.88, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1859 (4.27, 2.06, 33.13 ppm): 16 chemical-shift based assignments, quality = 0.804, support = 3.19, residual support = 29.4: HA LEU 35 - HB VAL 38 3.17 +/- 1.08 57.434% * 95.3474% (0.80 3.23 29.77) = 98.792% kept HB THR 62 - HB VAL 38 11.73 +/- 5.34 25.572% * 2.5539% (0.76 0.09 0.02) = 1.178% kept HB2 SER 27 - HB VAL 38 13.98 +/- 2.26 3.955% * 0.1319% (0.18 0.02 0.02) = 0.009% HA GLU- 94 - HB VAL 97 8.56 +/- 2.20 9.011% * 0.0377% (0.05 0.02 0.02) = 0.006% HA LEU 71 - HB VAL 38 15.89 +/- 2.71 0.740% * 0.3833% (0.52 0.02 0.02) = 0.005% HA MET 26 - HB VAL 38 15.76 +/- 2.41 0.979% * 0.1647% (0.22 0.02 0.02) = 0.003% HA GLU- 94 - HB VAL 38 21.85 +/- 7.69 0.679% * 0.1647% (0.22 0.02 0.02) = 0.002% HB THR 62 - HB VAL 97 22.38 +/- 8.26 0.602% * 0.1282% (0.17 0.02 0.02) = 0.001% HA LEU 35 - HB VAL 97 22.78 +/- 6.54 0.351% * 0.1352% (0.18 0.02 0.02) = 0.001% HA LYS+ 109 - HB VAL 38 38.19 +/-13.88 0.115% * 0.2656% (0.36 0.02 0.02) = 0.001% HA THR 111 - HB VAL 38 43.00 +/-15.14 0.075% * 0.3833% (0.52 0.02 0.02) = 0.001% HA LEU 71 - HB VAL 97 26.28 +/- 7.01 0.145% * 0.0877% (0.12 0.02 0.02) = 0.000% HA MET 26 - HB VAL 97 29.92 +/- 7.58 0.115% * 0.0377% (0.05 0.02 0.02) = 0.000% HA LYS+ 109 - HB VAL 97 32.72 +/- 4.75 0.068% * 0.0608% (0.08 0.02 0.02) = 0.000% HA THR 111 - HB VAL 97 38.24 +/- 5.34 0.042% * 0.0877% (0.12 0.02 0.02) = 0.000% HB2 SER 27 - HB VAL 97 28.38 +/- 7.51 0.117% * 0.0302% (0.04 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.03 A, kept. Peak 1860 (7.34, 2.06, 33.13 ppm): 10 chemical-shift based assignments, quality = 0.778, support = 7.28, residual support = 58.8: O HN VAL 38 - HB VAL 38 2.19 +/- 0.27 89.215% * 80.4391% (0.78 10.0 7.32 59.39) = 99.049% kept HN THR 41 - HB VAL 38 6.97 +/- 0.26 3.383% * 16.8961% (0.78 1.0 4.20 0.38) = 0.789% kept HD22 ASN 12 - HB VAL 38 13.88 +/- 4.18 4.638% * 2.5221% (0.42 1.0 1.15 0.28) = 0.161% kept QE PHE 16 - HB VAL 38 13.79 +/- 4.43 0.767% * 0.0406% (0.39 1.0 0.02 0.02) = 0.000% HN THR 14 - HB VAL 38 14.73 +/- 3.95 0.565% * 0.0374% (0.36 1.0 0.02 0.02) = 0.000% HN THR 41 - HB VAL 97 23.31 +/- 7.34 0.393% * 0.0184% (0.18 1.0 0.02 0.02) = 0.000% HN VAL 38 - HB VAL 97 23.21 +/- 7.26 0.298% * 0.0184% (0.18 1.0 0.02 0.02) = 0.000% QE PHE 16 - HB VAL 97 20.54 +/- 5.97 0.392% * 0.0093% (0.09 1.0 0.02 0.02) = 0.000% HD22 ASN 12 - HB VAL 97 20.41 +/- 2.99 0.173% * 0.0100% (0.10 1.0 0.02 0.02) = 0.000% HN THR 14 - HB VAL 97 21.14 +/- 3.59 0.176% * 0.0085% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 1861 (8.31, 2.06, 33.13 ppm): 18 chemical-shift based assignments, quality = 0.723, support = 6.99, residual support = 61.6: HN VAL 39 - HB VAL 38 3.29 +/- 0.23 83.407% * 98.6344% (0.72 7.00 61.58) = 99.981% kept HN LEU 28 - HB VAL 38 13.10 +/- 2.07 2.840% * 0.2626% (0.67 0.02 0.02) = 0.009% HN GLN 56 - HB VAL 38 17.78 +/- 2.07 0.785% * 0.2160% (0.55 0.02 0.02) = 0.002% HN ASP- 83 - HB VAL 38 12.96 +/- 2.59 1.911% * 0.0700% (0.18 0.02 0.02) = 0.002% HN MET 102 - HB VAL 38 26.44 +/- 8.46 0.505% * 0.2518% (0.65 0.02 0.02) = 0.002% HN MET 102 - HB VAL 97 13.33 +/- 1.61 1.689% * 0.0576% (0.15 0.02 0.02) = 0.001% HN VAL 39 - HB VAL 97 23.17 +/- 7.41 1.096% * 0.0645% (0.17 0.02 0.02) = 0.001% HN GLU- 101 - HB VAL 97 11.77 +/- 1.71 3.272% * 0.0160% (0.04 0.02 0.02) = 0.001% HN GLU- 101 - HB VAL 38 24.56 +/- 7.68 0.627% * 0.0700% (0.18 0.02 0.02) = 0.001% HN ASP- 55 - HB VAL 38 18.06 +/- 1.66 0.617% * 0.0485% (0.12 0.02 0.02) = 0.000% HN SER 103 - HB VAL 38 26.84 +/- 8.81 0.384% * 0.0700% (0.18 0.02 0.02) = 0.000% HN LEU 28 - HB VAL 97 26.87 +/- 7.32 0.366% * 0.0601% (0.15 0.02 0.02) = 0.000% HN GLN 56 - HB VAL 97 24.12 +/- 6.13 0.399% * 0.0494% (0.13 0.02 0.02) = 0.000% HN ASP- 112 - HB VAL 38 44.61 +/-15.61 0.257% * 0.0700% (0.18 0.02 0.02) = 0.000% HN SER 103 - HB VAL 97 16.19 +/- 1.91 0.926% * 0.0160% (0.04 0.02 0.02) = 0.000% HN ASP- 83 - HB VAL 97 21.19 +/- 3.64 0.479% * 0.0160% (0.04 0.02 0.02) = 0.000% HN ASP- 55 - HB VAL 97 24.49 +/- 6.00 0.364% * 0.0111% (0.03 0.02 0.02) = 0.000% HN ASP- 112 - HB VAL 97 40.04 +/- 5.52 0.077% * 0.0160% (0.04 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.11 A, kept. Peak 1862 (7.34, 0.89, 62.90 ppm): 5 chemical-shift based assignments, quality = 0.914, support = 6.93, residual support = 52.5: HN VAL 38 - QG2 VAL 38 3.02 +/- 0.60 63.356% * 54.8841% (0.93 7.33 59.39) = 88.308% kept HN THR 41 - QG2 VAL 38 6.25 +/- 0.47 8.216% * 36.7923% (0.93 4.92 0.38) = 7.677% kept HD22 ASN 12 - QG2 VAL 38 11.29 +/- 3.86 19.248% * 8.1785% (0.51 2.00 0.28) = 3.998% kept QE PHE 16 - QG2 VAL 38 10.70 +/- 4.55 6.222% * 0.0755% (0.47 0.02 0.02) = 0.012% HN THR 14 - QG2 VAL 38 11.60 +/- 3.93 2.958% * 0.0695% (0.43 0.02 0.02) = 0.005% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 1863 (7.84, 0.89, 62.90 ppm): 2 chemical-shift based assignments, quality = 0.806, support = 0.02, residual support = 0.02: HN GLY 53 - QG2 VAL 38 14.53 +/- 1.49 58.635% * 55.2583% (0.87 0.02 0.02) = 63.646% kept HN VAL 97 - QG2 VAL 38 18.71 +/- 6.47 41.365% * 44.7417% (0.70 0.02 0.02) = 36.354% kept Distance limit 3.61 A violated in 20 structures by 9.44 A, eliminated. Peak unassigned. Peak 1864 (8.32, 0.89, 62.90 ppm): 10 chemical-shift based assignments, quality = 0.965, support = 7.51, residual support = 61.6: HN VAL 39 - QG2 VAL 38 3.10 +/- 0.45 84.504% * 98.8462% (0.97 7.51 61.58) = 99.968% kept HN LEU 28 - QG2 VAL 38 11.88 +/- 2.23 6.304% * 0.2608% (0.96 0.02 0.02) = 0.020% HN ASP- 83 - QG2 VAL 38 10.55 +/- 2.70 3.264% * 0.1180% (0.43 0.02 0.02) = 0.005% HN GLN 56 - QG2 VAL 38 14.62 +/- 1.73 1.215% * 0.2429% (0.89 0.02 0.02) = 0.004% HN ASN 88 - QG2 VAL 38 13.32 +/- 3.15 1.947% * 0.0461% (0.17 0.02 0.02) = 0.001% HN GLU- 101 - QG2 VAL 38 20.54 +/- 6.35 0.697% * 0.1180% (0.43 0.02 0.02) = 0.001% HN MET 102 - QG2 VAL 38 22.12 +/- 7.07 0.556% * 0.1384% (0.51 0.02 0.02) = 0.001% HN GLU- 3 - QG2 VAL 38 16.19 +/- 2.28 0.750% * 0.0656% (0.24 0.02 0.02) = 0.001% HN ASP- 112 - QG2 VAL 38 37.41 +/-12.80 0.275% * 0.1180% (0.43 0.02 0.02) = 0.000% HN ASP- 105 - QG2 VAL 38 25.57 +/- 8.41 0.489% * 0.0461% (0.17 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.02 A, kept. Peak 1865 (8.31, 1.00, 63.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1866 (8.03, 1.00, 63.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1867 (7.34, 1.00, 63.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1868 (4.31, 3.87, 63.22 ppm): 7 chemical-shift based assignments, quality = 0.631, support = 0.02, residual support = 0.262: T HA ASP- 55 - HA VAL 39 19.50 +/- 2.13 7.381% * 47.2099% (0.58 10.00 0.02 0.02) = 34.015% kept HA VAL 82 - HA VAL 39 10.11 +/- 4.82 46.058% * 6.8120% (0.84 1.00 0.02 0.81) = 30.629% kept T HA ASP- 75 - HA VAL 39 19.59 +/- 3.27 5.533% * 30.8130% (0.38 10.00 0.02 0.02) = 16.645% kept HB2 SER 27 - HA VAL 39 17.71 +/- 3.11 20.815% * 5.2524% (0.65 1.00 0.02 0.02) = 10.673% kept HA SER 95 - HA VAL 39 22.70 +/- 7.84 15.362% * 4.4461% (0.55 1.00 0.02 0.02) = 6.668% kept HA LYS+ 109 - HA VAL 39 38.35 +/-13.99 3.061% * 3.3454% (0.41 1.00 0.02 0.02) = 1.000% kept HA THR 111 - HA VAL 39 43.22 +/-14.97 1.789% * 2.1213% (0.26 1.00 0.02 0.02) = 0.371% kept Distance limit 3.47 A violated in 19 structures by 4.94 A, eliminated. Peak unassigned. Peak 1869 (7.34, 3.87, 63.22 ppm): 5 chemical-shift based assignments, quality = 0.77, support = 5.24, residual support = 46.3: HN VAL 38 - HA VAL 39 5.04 +/- 0.16 36.731% * 51.6546% (0.84 5.70 61.58) = 56.331% kept HN THR 41 - HA VAL 39 5.05 +/- 0.36 35.408% * 36.8644% (0.68 5.03 29.70) = 38.753% kept HD22 ASN 12 - HA VAL 39 12.38 +/- 4.73 14.531% * 11.3026% (0.65 1.62 2.00) = 4.876% kept QE PHE 16 - HA VAL 39 12.84 +/- 6.08 8.438% * 0.1329% (0.62 0.02 0.02) = 0.033% HN THR 14 - HA VAL 39 13.36 +/- 5.72 4.893% * 0.0456% (0.21 0.02 0.02) = 0.007% Distance limit 4.42 A violated in 0 structures by 0.09 A, kept. Peak 1870 (7.87, 3.87, 63.22 ppm): 3 chemical-shift based assignments, quality = 0.71, support = 6.65, residual support = 76.1: O HN GLY 40 - HA VAL 39 3.48 +/- 0.06 97.759% * 99.8269% (0.71 10.0 6.65 76.09) = 99.998% kept HN VAL 97 - HA VAL 39 22.55 +/- 8.00 1.813% * 0.0536% (0.38 1.0 0.02 0.02) = 0.001% HN LYS+ 118 - HA VAL 39 60.39 +/-17.93 0.428% * 0.1195% (0.85 1.0 0.02 0.02) = 0.001% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 1871 (8.30, 3.87, 63.22 ppm): 6 chemical-shift based assignments, quality = 0.584, support = 6.16, residual support = 99.5: O HN VAL 39 - HA VAL 39 2.90 +/- 0.04 97.224% * 99.6027% (0.58 10.0 6.16 99.53) = 99.998% kept HN LEU 28 - HA VAL 39 16.82 +/- 2.84 1.296% * 0.0879% (0.52 1.0 0.02 0.02) = 0.001% HN MET 102 - HA VAL 39 26.53 +/- 8.81 0.527% * 0.1399% (0.82 1.0 0.02 0.02) = 0.001% HN SER 103 - HA VAL 39 26.85 +/- 9.13 0.359% * 0.0596% (0.35 1.0 0.02 0.02) = 0.000% HN GLN 56 - HA VAL 39 20.31 +/- 1.79 0.305% * 0.0650% (0.38 1.0 0.02 0.02) = 0.000% HN ASP- 55 - HA VAL 39 20.53 +/- 1.77 0.290% * 0.0448% (0.26 1.0 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 1872 (8.40, 3.87, 63.22 ppm): 6 chemical-shift based assignments, quality = 0.546, support = 0.02, residual support = 0.02: HN ALA 13 - HA VAL 39 12.88 +/- 5.45 35.209% * 15.9978% (0.48 0.02 0.02) = 36.939% kept HN GLU- 98 - HA VAL 39 23.21 +/- 7.80 12.531% * 26.0845% (0.78 0.02 0.02) = 21.436% kept HN SER 95 - HA VAL 39 21.41 +/- 7.83 13.926% * 17.1388% (0.52 0.02 0.02) = 15.652% kept HN LEU 50 - HA VAL 39 14.17 +/- 1.16 24.305% * 8.7215% (0.26 0.02 0.02) = 13.902% kept HN ARG+ 110 - HA VAL 39 39.68 +/-14.29 5.266% * 27.6975% (0.83 0.02 0.02) = 9.565% kept HN VAL 4 - HA VAL 39 21.09 +/- 2.43 8.763% * 4.3599% (0.13 0.02 0.02) = 2.506% kept Distance limit 4.02 A violated in 19 structures by 6.02 A, eliminated. Peak unassigned. Peak 1873 (7.34, 1.87, 33.13 ppm): 5 chemical-shift based assignments, quality = 0.472, support = 5.64, residual support = 38.7: HN THR 41 - HB VAL 39 3.50 +/- 0.42 54.501% * 47.2047% (0.48 5.77 29.70) = 66.977% kept HN VAL 38 - HB VAL 39 4.69 +/- 0.44 25.089% * 46.7201% (0.48 5.71 61.58) = 30.515% kept HD22 ASN 12 - HB VAL 39 11.35 +/- 4.70 16.225% * 5.9167% (0.26 1.33 2.00) = 2.499% kept QE PHE 16 - HB VAL 39 13.44 +/- 4.80 2.044% * 0.0826% (0.24 0.02 0.02) = 0.004% HN THR 14 - HB VAL 39 13.22 +/- 5.15 2.141% * 0.0760% (0.22 0.02 0.02) = 0.004% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 1874 (7.88, 1.87, 33.13 ppm): 3 chemical-shift based assignments, quality = 0.491, support = 7.71, residual support = 76.1: HN GLY 40 - HB VAL 39 3.31 +/- 0.30 96.411% * 99.7079% (0.49 7.71 76.09) = 99.997% kept HN VAL 97 - HB VAL 39 21.87 +/- 7.28 3.010% * 0.0581% (0.11 0.02 0.02) = 0.002% HN LYS+ 118 - HB VAL 39 60.00 +/-17.54 0.579% * 0.2340% (0.44 0.02 0.02) = 0.001% Distance limit 4.11 A violated in 0 structures by 0.01 A, kept. Peak 1875 (8.30, 1.87, 33.13 ppm): 6 chemical-shift based assignments, quality = 0.34, support = 7.09, residual support = 99.5: O HN VAL 39 - HB VAL 39 2.48 +/- 0.32 98.025% * 99.6027% (0.34 10.0 7.09 99.53) = 99.998% kept HN LEU 28 - HB VAL 39 15.44 +/- 2.69 0.958% * 0.0879% (0.30 1.0 0.02 0.02) = 0.001% HN MET 102 - HB VAL 39 25.81 +/- 8.20 0.304% * 0.1399% (0.48 1.0 0.02 0.02) = 0.000% HN SER 103 - HB VAL 39 26.11 +/- 8.63 0.278% * 0.0596% (0.20 1.0 0.02 0.02) = 0.000% HN GLN 56 - HB VAL 39 19.71 +/- 1.46 0.230% * 0.0650% (0.22 1.0 0.02 0.02) = 0.000% HN ASP- 55 - HB VAL 39 20.07 +/- 1.39 0.204% * 0.0448% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.01 A, kept. Peak 1876 (7.34, 0.92, 23.10 ppm): 5 chemical-shift based assignments, quality = 0.808, support = 5.63, residual support = 47.6: HN VAL 38 - QG1 VAL 39 3.94 +/- 0.46 42.270% * 47.3144% (0.84 6.15 61.58) = 62.288% kept HN THR 41 - QG1 VAL 39 4.69 +/- 0.71 24.507% * 39.9513% (0.84 5.19 29.70) = 30.493% kept HD22 ASN 12 - QG1 VAL 39 9.63 +/- 4.61 18.329% * 12.5853% (0.46 3.00 2.00) = 7.184% kept QE PHE 16 - QG1 VAL 39 10.69 +/- 4.94 8.851% * 0.0776% (0.42 0.02 0.02) = 0.021% HN THR 14 - QG1 VAL 39 10.66 +/- 5.13 6.043% * 0.0715% (0.39 0.02 0.02) = 0.013% Distance limit 3.73 A violated in 0 structures by 0.12 A, kept. Peak 1877 (7.68, 0.92, 23.10 ppm): 3 chemical-shift based assignments, quality = 0.652, support = 0.02, residual support = 0.02: HN LYS+ 33 - QG1 VAL 39 8.05 +/- 1.10 69.508% * 44.5772% (0.69 0.02 0.02) = 77.976% kept HN VAL 73 - QG1 VAL 39 13.66 +/- 1.45 16.679% * 38.2403% (0.59 0.02 0.02) = 16.051% kept HN GLY 72 - QG1 VAL 39 14.22 +/- 1.39 13.812% * 17.1825% (0.27 0.02 0.02) = 5.973% kept Distance limit 3.93 A violated in 19 structures by 4.00 A, eliminated. Peak unassigned. Peak 1878 (8.31, 0.92, 23.10 ppm): 9 chemical-shift based assignments, quality = 0.775, support = 6.38, residual support = 99.3: HN VAL 39 - QG1 VAL 39 2.48 +/- 0.41 86.300% * 96.8528% (0.78 6.39 99.53) = 99.806% kept HN ASP- 83 - QG1 VAL 39 8.71 +/- 4.44 7.066% * 2.0835% (0.19 0.55 0.82) = 0.176% kept HN LEU 28 - QG1 VAL 39 12.20 +/- 2.47 4.134% * 0.2825% (0.72 0.02 0.02) = 0.014% HN MET 102 - QG1 VAL 39 21.62 +/- 6.78 0.617% * 0.2708% (0.69 0.02 0.02) = 0.002% HN GLN 56 - QG1 VAL 39 15.25 +/- 1.47 0.470% * 0.2323% (0.59 0.02 0.02) = 0.001% HN GLU- 101 - QG1 VAL 39 20.13 +/- 5.65 0.463% * 0.0753% (0.19 0.02 0.02) = 0.000% HN SER 103 - QG1 VAL 39 21.91 +/- 7.09 0.400% * 0.0753% (0.19 0.02 0.02) = 0.000% HN ASP- 55 - QG1 VAL 39 15.51 +/- 1.62 0.448% * 0.0522% (0.13 0.02 0.02) = 0.000% HN ASP- 112 - QG1 VAL 39 37.19 +/-12.64 0.102% * 0.0753% (0.19 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.01 A, kept. Peak 1879 (7.87, 0.92, 23.10 ppm): 3 chemical-shift based assignments, quality = 0.723, support = 6.6, residual support = 76.1: HN GLY 40 - QG1 VAL 39 3.99 +/- 0.41 95.501% * 99.4772% (0.72 6.60 76.09) = 99.992% kept HN VAL 97 - QG1 VAL 39 18.33 +/- 6.24 4.292% * 0.1618% (0.39 0.02 0.02) = 0.007% HN LYS+ 118 - QG1 VAL 39 50.23 +/-14.71 0.207% * 0.3610% (0.87 0.02 0.02) = 0.001% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 1880 (7.34, 0.84, 22.78 ppm): 5 chemical-shift based assignments, quality = 0.942, support = 6.53, residual support = 34.1: HN THR 41 - QG2 VAL 39 3.52 +/- 0.67 52.705% * 48.5121% (0.97 6.97 29.70) = 76.784% kept HN VAL 38 - QG2 VAL 39 5.53 +/- 0.50 14.660% * 41.1303% (0.97 5.91 61.58) = 18.108% kept HD22 ASN 12 - QG2 VAL 39 9.05 +/- 4.48 18.590% * 8.5322% (0.53 2.25 2.00) = 4.763% kept HN THR 14 - QG2 VAL 39 10.49 +/- 5.29 6.227% * 1.7552% (0.45 0.54 0.02) = 0.328% kept QE PHE 16 - QG2 VAL 39 10.76 +/- 4.89 7.818% * 0.0702% (0.49 0.02 0.02) = 0.016% Distance limit 3.83 A violated in 0 structures by 0.03 A, kept. Peak 1881 (7.86, 0.84, 22.78 ppm): 3 chemical-shift based assignments, quality = 0.606, support = 7.36, residual support = 76.1: HN GLY 40 - QG2 VAL 39 3.75 +/- 0.40 97.555% * 99.2840% (0.61 7.36 76.09) = 99.992% kept HN VAL 97 - QG2 VAL 39 18.49 +/- 6.47 2.023% * 0.3055% (0.69 0.02 0.02) = 0.006% HN LYS+ 118 - QG2 VAL 39 50.33 +/-14.44 0.422% * 0.4105% (0.92 0.02 0.02) = 0.002% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 1882 (8.32, 0.84, 22.78 ppm): 10 chemical-shift based assignments, quality = 0.961, support = 5.94, residual support = 92.9: HN VAL 39 - QG2 VAL 39 3.59 +/- 0.43 52.220% * 86.2245% (1.00 6.25 99.53) = 93.286% kept HN ASP- 83 - QG2 VAL 39 7.59 +/- 4.94 27.633% * 10.6763% (0.45 1.73 0.82) = 6.112% kept HN ASN 88 - QG2 VAL 39 10.14 +/- 4.54 13.482% * 2.0620% (0.18 0.85 0.71) = 0.576% kept HN LEU 28 - QG2 VAL 39 14.07 +/- 2.80 3.017% * 0.2733% (0.99 0.02 0.02) = 0.017% HN GLN 56 - QG2 VAL 39 16.97 +/- 1.58 0.541% * 0.2545% (0.92 0.02 0.02) = 0.003% HN MET 102 - QG2 VAL 39 21.68 +/- 7.22 0.833% * 0.1451% (0.53 0.02 0.02) = 0.003% HN GLU- 101 - QG2 VAL 39 20.27 +/- 5.82 0.574% * 0.1236% (0.45 0.02 0.02) = 0.001% HN ASP- 105 - QG2 VAL 39 24.99 +/- 9.00 1.024% * 0.0483% (0.18 0.02 0.02) = 0.001% HN ASP- 112 - QG2 VAL 39 37.26 +/-12.53 0.274% * 0.1236% (0.45 0.02 0.02) = 0.001% HN GLU- 3 - QG2 VAL 39 19.64 +/- 1.64 0.403% * 0.0688% (0.25 0.02 0.02) = 0.001% Distance limit 3.51 A violated in 0 structures by 0.08 A, kept. Peak 1883 (4.26, 0.92, 23.10 ppm): 8 chemical-shift based assignments, quality = 0.744, support = 4.07, residual support = 22.1: HA LEU 35 - QG1 VAL 39 4.49 +/- 0.96 55.667% * 88.9603% (0.75 4.27 23.35) = 94.657% kept HB THR 62 - QG1 VAL 39 9.71 +/- 3.92 28.387% * 9.7077% (0.63 0.56 0.02) = 5.267% kept HA GLU- 94 - QG1 VAL 39 17.46 +/- 6.49 6.491% * 0.2530% (0.46 0.02 0.02) = 0.031% HA MET 26 - QG1 VAL 39 14.92 +/- 2.72 4.783% * 0.2530% (0.46 0.02 0.02) = 0.023% HA LEU 71 - QG1 VAL 39 14.31 +/- 2.11 1.782% * 0.4313% (0.78 0.02 0.02) = 0.015% HA THR 111 - QG1 VAL 39 35.87 +/-12.21 0.751% * 0.1805% (0.32 0.02 0.02) = 0.003% HA LYS+ 109 - QG1 VAL 39 31.77 +/-11.31 1.111% * 0.1071% (0.19 0.02 0.02) = 0.002% HA GLU- 101 - QG1 VAL 39 20.94 +/- 6.43 1.028% * 0.1071% (0.19 0.02 0.02) = 0.002% Distance limit 3.98 A violated in 0 structures by 0.17 A, kept. Peak 1884 (4.50, 0.92, 23.10 ppm): 9 chemical-shift based assignments, quality = 0.671, support = 0.396, residual support = 0.22: HB THR 11 - QG1 VAL 39 9.26 +/- 5.64 26.351% * 50.4201% (0.69 0.48 0.34) = 63.095% kept HA THR 62 - QG1 VAL 39 9.71 +/- 3.69 20.796% * 28.6982% (0.66 0.29 0.02) = 28.342% kept HA ALA 13 - QG1 VAL 39 11.48 +/- 4.66 10.651% * 9.8750% (0.39 0.17 0.02) = 4.995% kept HA ASP- 90 - QG1 VAL 39 12.70 +/- 5.41 12.362% * 2.3371% (0.78 0.02 0.02) = 1.372% kept HA THR 14 - QG1 VAL 39 12.27 +/- 5.42 7.643% * 2.5829% (0.86 0.02 0.02) = 0.938% kept HA MET 96 - QG1 VAL 39 18.38 +/- 6.36 4.120% * 2.5544% (0.85 0.02 0.02) = 0.500% kept HA ASP- 93 - QG1 VAL 39 15.71 +/- 6.17 3.499% * 2.4056% (0.80 0.02 0.02) = 0.400% kept HA PRO 23 - QG1 VAL 39 13.49 +/- 1.84 5.284% * 0.7246% (0.24 0.02 0.02) = 0.182% kept HA ASP- 44 - QG1 VAL 39 9.00 +/- 1.49 9.294% * 0.4021% (0.13 0.02 0.02) = 0.177% kept Distance limit 4.01 A violated in 6 structures by 1.00 A, kept. Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 1885 (2.42, 0.84, 22.78 ppm): 3 chemical-shift based assignments, quality = 0.285, support = 0.764, residual support = 0.781: HB3 ASP- 83 - QG2 VAL 39 8.60 +/- 5.10 59.245% * 89.2973% (0.25 0.80 0.82) = 94.767% kept HG3 MET 26 - QG2 VAL 39 15.26 +/- 3.49 31.363% * 8.7217% (0.98 0.02 0.02) = 4.900% kept HB3 ASP- 55 - QG2 VAL 39 18.00 +/- 2.03 9.392% * 1.9810% (0.22 0.02 0.02) = 0.333% kept Distance limit 3.78 A violated in 11 structures by 3.38 A, kept. Peak 1886 (2.85, 0.84, 22.78 ppm): 1 chemical-shift based assignment, quality = 0.448, support = 0.02, residual support = 0.823: HB2 ASP- 83 - QG2 VAL 39 9.00 +/- 4.41 100.000% *100.0000% (0.45 0.02 0.82) = 100.000% kept Distance limit 4.03 A violated in 18 structures by 4.97 A, eliminated. Peak unassigned. Peak 1887 (7.32, 4.05, 46.07 ppm): 4 chemical-shift based assignments, quality = 0.845, support = 6.48, residual support = 40.9: O HN THR 41 - HA1 GLY 40 2.88 +/- 0.20 83.945% * 91.5465% (0.85 10.0 6.53 41.26) = 98.667% kept HN VAL 38 - HA1 GLY 40 5.59 +/- 0.42 12.429% * 8.3426% (0.55 1.0 2.79 11.75) = 1.331% kept HN THR 14 - HA1 GLY 40 15.17 +/- 2.70 0.856% * 0.0946% (0.88 1.0 0.02 0.02) = 0.001% HD22 ASN 12 - HA1 GLY 40 12.83 +/- 2.80 2.771% * 0.0163% (0.15 1.0 0.02 0.02) = 0.001% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 1888 (7.87, 4.05, 46.07 ppm): 3 chemical-shift based assignments, quality = 0.672, support = 4.94, residual support = 27.2: O HN GLY 40 - HA1 GLY 40 2.34 +/- 0.19 98.975% * 99.7717% (0.67 10.0 4.94 27.25) = 99.999% kept HN VAL 97 - HA1 GLY 40 22.64 +/- 7.98 0.901% * 0.0881% (0.59 1.0 0.02 0.02) = 0.001% HN LYS+ 118 - HA1 GLY 40 59.74 +/-18.12 0.124% * 0.1402% (0.94 1.0 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 1889 (7.33, 3.75, 46.07 ppm): 5 chemical-shift based assignments, quality = 0.99, support = 5.42, residual support = 40.2: O HN THR 41 - HA2 GLY 40 3.59 +/- 0.09 78.417% * 82.9595% (1.00 10.0 5.44 41.26) = 96.376% kept HN VAL 38 - HA2 GLY 40 6.35 +/- 0.18 14.432% * 16.9326% (0.83 1.0 4.88 11.75) = 3.620% kept HD22 ASN 12 - HA2 GLY 40 13.14 +/- 3.07 3.494% * 0.0284% (0.34 1.0 0.02 0.02) = 0.001% HN THR 14 - HA2 GLY 40 15.17 +/- 3.48 1.470% * 0.0538% (0.65 1.0 0.02 0.02) = 0.001% QE PHE 16 - HA2 GLY 40 14.63 +/- 4.21 2.187% * 0.0257% (0.31 1.0 0.02 0.02) = 0.001% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 1890 (7.87, 3.75, 46.07 ppm): 3 chemical-shift based assignments, quality = 0.685, support = 5.35, residual support = 27.2: O HN GLY 40 - HA2 GLY 40 2.83 +/- 0.07 98.151% * 99.7717% (0.69 10.0 5.35 27.25) = 99.998% kept HN VAL 97 - HA2 GLY 40 23.06 +/- 8.25 1.649% * 0.0881% (0.61 1.0 0.02 0.02) = 0.001% HN LYS+ 118 - HA2 GLY 40 60.06 +/-18.10 0.199% * 0.1402% (0.96 1.0 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 1891 (4.78, 3.85, 28.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1892 (7.33, 3.85, 28.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1893 (7.71, 3.85, 28.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1894 (0.84, 3.85, 28.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1895 (1.74, 3.85, 28.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1896 (2.41, 3.85, 28.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1897 (2.83, 3.85, 28.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1898 (1.88, 3.75, 46.07 ppm): 11 chemical-shift based assignments, quality = 0.977, support = 4.91, residual support = 75.9: HB VAL 39 - HA2 GLY 40 5.20 +/- 0.26 51.689% * 97.6493% (0.98 4.92 76.09) = 99.734% kept QB GLU- 98 - HA2 GLY 40 21.16 +/- 8.02 12.970% * 0.4038% (1.00 0.02 0.02) = 0.103% kept QB GLU- 89 - HA2 GLY 40 14.11 +/- 4.68 11.608% * 0.3828% (0.94 0.02 0.02) = 0.088% QB GLU- 60 - HA2 GLY 40 15.48 +/- 2.73 3.367% * 0.3240% (0.80 0.02 0.02) = 0.022% QB GLU- 101 - HA2 GLY 40 23.33 +/- 7.78 2.838% * 0.3380% (0.83 0.02 0.02) = 0.019% QB LYS+ 32 - HA2 GLY 40 11.89 +/- 1.44 5.742% * 0.0801% (0.20 0.02 0.02) = 0.009% HB VAL 82 - HA2 GLY 40 12.39 +/- 2.56 5.634% * 0.0801% (0.20 0.02 0.02) = 0.009% HB3 LYS+ 33 - HA2 GLY 40 12.98 +/- 1.04 3.715% * 0.1009% (0.25 0.02 0.02) = 0.007% HB2 LYS+ 69 - HA2 GLY 40 24.27 +/- 1.61 0.568% * 0.3380% (0.83 0.02 0.02) = 0.004% HB2 LYS+ 58 - HA2 GLY 40 22.32 +/- 2.56 0.794% * 0.2129% (0.53 0.02 0.02) = 0.003% HG3 PRO 17 - HA2 GLY 40 20.65 +/- 3.83 1.075% * 0.0901% (0.22 0.02 0.02) = 0.002% Distance limit 5.38 A violated in 0 structures by 0.03 A, kept. Peak 1899 (0.88, 3.75, 46.07 ppm): 7 chemical-shift based assignments, quality = 0.524, support = 2.27, residual support = 11.4: QD2 LEU 37 - HA2 GLY 40 5.44 +/- 0.71 49.389% * 39.5187% (0.45 2.18 11.18) = 50.973% kept QG2 VAL 38 - HA2 GLY 40 6.36 +/- 0.34 32.296% * 57.9302% (0.61 2.36 11.75) = 48.860% kept QD1 LEU 7 - HA2 GLY 40 14.88 +/- 1.76 2.662% * 0.7643% (0.94 0.02 0.02) = 0.053% QD1 LEU 50 - HA2 GLY 40 14.80 +/- 0.88 2.574% * 0.6175% (0.76 0.02 0.02) = 0.042% QD1 ILE 9 - HA2 GLY 40 11.64 +/- 3.41 9.909% * 0.1415% (0.17 0.02 0.02) = 0.037% QG1 VAL 114 - HA2 GLY 40 42.09 +/-13.91 0.972% * 0.7246% (0.89 0.02 0.02) = 0.018% QD1 LEU 68 - HA2 GLY 40 16.29 +/- 1.76 2.198% * 0.3032% (0.37 0.02 0.02) = 0.017% Distance limit 5.30 A violated in 0 structures by 0.09 A, kept. Peak 1901 (0.96, 4.05, 46.07 ppm): 4 chemical-shift based assignments, quality = 0.51, support = 2.63, residual support = 34.1: QG2 THR 41 - HA1 GLY 40 5.33 +/- 0.52 69.701% * 63.7978% (0.44 3.01 41.26) = 82.514% kept QG2 VAL 43 - HA1 GLY 40 7.90 +/- 1.09 26.688% * 35.2430% (0.85 0.86 0.18) = 17.453% kept HG LEU 57 - HA1 GLY 40 17.97 +/- 2.98 2.884% * 0.4982% (0.51 0.02 0.02) = 0.027% HG3 ARG+ 74 - HA1 GLY 40 25.05 +/- 1.50 0.728% * 0.4609% (0.48 0.02 0.02) = 0.006% Distance limit 5.31 A violated in 0 structures by 0.09 A, kept. Peak 1902 (0.86, 4.05, 46.07 ppm): 12 chemical-shift based assignments, quality = 0.82, support = 3.0, residual support = 48.8: QG2 VAL 39 - HA1 GLY 40 4.77 +/- 0.53 35.003% * 60.4968% (0.71 3.92 76.09) = 57.981% kept QD2 LEU 37 - HA1 GLY 40 4.55 +/- 1.07 41.489% * 36.8207% (0.98 1.74 11.18) = 41.829% kept QD1 ILE 9 - HA1 GLY 40 11.41 +/- 2.80 4.151% * 0.3685% (0.85 0.02 0.02) = 0.042% QG2 ILE 9 - HA1 GLY 40 12.10 +/- 3.30 4.321% * 0.3247% (0.75 0.02 0.02) = 0.038% QG1 VAL 84 - HA1 GLY 40 10.99 +/- 1.64 3.828% * 0.3402% (0.78 0.02 0.02) = 0.036% QG2 VAL 84 - HA1 GLY 40 10.71 +/- 1.19 3.620% * 0.2068% (0.48 0.02 0.02) = 0.020% QD1 LEU 68 - HA1 GLY 40 15.58 +/- 1.79 1.163% * 0.4239% (0.98 0.02 0.02) = 0.014% QD1 LEU 50 - HA1 GLY 40 14.15 +/- 0.92 1.364% * 0.3549% (0.82 0.02 0.02) = 0.013% QG2 ILE 79 - HA1 GLY 40 11.32 +/- 1.29 2.518% * 0.1905% (0.44 0.02 0.02) = 0.013% QD1 LEU 7 - HA1 GLY 40 14.34 +/- 1.42 1.305% * 0.2577% (0.59 0.02 0.02) = 0.009% HG LEU 71 - HA1 GLY 40 19.42 +/- 2.29 0.650% * 0.1311% (0.30 0.02 0.02) = 0.002% QG1 VAL 114 - HA1 GLY 40 41.80 +/-13.91 0.590% * 0.0841% (0.19 0.02 0.02) = 0.001% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 1903 (4.52, 4.52, 59.99 ppm): 3 diagonal assignments: * HA THR 41 - HA THR 41 (0.23) kept HA THR 14 - HA THR 14 (0.05) kept HB THR 10 - HB THR 10 (0.02) kept Peak 1905 (7.72, 4.52, 59.99 ppm): 9 chemical-shift based assignments, quality = 0.457, support = 3.47, residual support = 22.5: O HN THR 42 - HA THR 41 3.46 +/- 0.21 85.231% * 99.7885% (0.46 10.0 3.47 22.53) = 99.995% kept HN LYS+ 34 - HA THR 41 11.40 +/- 1.28 2.998% * 0.0536% (0.25 1.0 0.02 0.02) = 0.002% HN THR 42 - HB THR 10 13.25 +/- 4.01 4.818% * 0.0249% (0.11 1.0 0.02 0.02) = 0.001% HN THR 42 - HA THR 14 16.49 +/- 2.60 1.000% * 0.0375% (0.17 1.0 0.02 0.02) = 0.000% HN LYS+ 34 - HB THR 10 12.74 +/- 2.49 2.538% * 0.0134% (0.06 1.0 0.02 0.02) = 0.000% HN VAL 73 - HB THR 10 13.69 +/- 2.21 1.909% * 0.0095% (0.04 1.0 0.02 0.02) = 0.000% HN VAL 73 - HA THR 41 21.78 +/- 1.95 0.403% * 0.0382% (0.17 1.0 0.02 0.02) = 0.000% HN LYS+ 34 - HA THR 14 18.82 +/- 1.80 0.600% * 0.0201% (0.09 1.0 0.02 0.02) = 0.000% HN VAL 73 - HA THR 14 20.66 +/- 2.72 0.503% * 0.0144% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.35 A, kept. Peak 1906 (7.32, 4.52, 59.99 ppm): 12 chemical-shift based assignments, quality = 0.323, support = 4.44, residual support = 22.0: O HN THR 41 - HA THR 41 2.89 +/- 0.06 42.070% * 70.5006% (0.39 10.0 4.79 22.71) = 71.077% kept O HN THR 14 - HA THR 14 2.91 +/- 0.02 41.228% * 29.2672% (0.16 10.0 3.57 20.31) = 28.916% kept HN VAL 38 - HA THR 41 8.00 +/- 0.69 2.300% * 0.0444% (0.25 1.0 0.02 0.38) = 0.002% HN THR 14 - HB THR 10 7.85 +/- 1.03 2.703% * 0.0195% (0.11 1.0 0.02 0.02) = 0.001% HN VAL 38 - HB THR 10 11.49 +/- 4.21 2.647% * 0.0111% (0.06 1.0 0.02 0.74) = 0.001% HN THR 14 - HA THR 41 15.92 +/- 3.30 0.354% * 0.0779% (0.43 1.0 0.02 0.02) = 0.001% HN THR 41 - HB THR 10 13.18 +/- 4.58 1.456% * 0.0176% (0.10 1.0 0.02 0.02) = 0.001% HD22 ASN 12 - HA THR 14 8.45 +/- 1.32 3.405% * 0.0043% (0.02 1.0 0.02 13.27) = 0.000% HD22 ASN 12 - HA THR 41 12.84 +/- 3.31 1.234% * 0.0114% (0.06 1.0 0.02 0.02) = 0.000% HN THR 41 - HA THR 14 16.38 +/- 3.56 0.345% * 0.0265% (0.15 1.0 0.02 0.02) = 0.000% HN VAL 38 - HA THR 14 16.51 +/- 3.28 0.332% * 0.0167% (0.09 1.0 0.02 0.02) = 0.000% HD22 ASN 12 - HB THR 10 9.84 +/- 1.53 1.927% * 0.0029% (0.02 1.0 0.02 1.95) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 1907 (3.85, 4.52, 59.99 ppm): 36 chemical-shift based assignments, quality = 0.245, support = 3.2, residual support = 22.7: O HB THR 41 - HA THR 41 2.85 +/- 0.14 57.277% * 89.3827% (0.25 10.0 3.21 22.71) = 99.310% kept HA VAL 39 - HA THR 41 7.02 +/- 0.41 4.140% * 7.0087% (0.21 1.0 1.84 29.70) = 0.563% kept HD2 PRO 17 - HA THR 14 8.39 +/- 0.41 2.320% * 2.3095% (0.17 1.0 0.75 0.02) = 0.104% kept QB SER 95 - HA THR 41 20.25 +/- 6.75 3.185% * 0.0894% (0.25 1.0 0.02 0.02) = 0.006% HA VAL 39 - HB THR 10 11.73 +/- 6.47 13.866% * 0.0190% (0.05 1.0 0.02 0.97) = 0.005% HB3 SER 45 - HA THR 41 7.49 +/- 1.61 5.014% * 0.0262% (0.07 1.0 0.02 1.71) = 0.003% HD2 PRO 17 - HB THR 10 9.65 +/- 2.35 2.647% * 0.0409% (0.11 1.0 0.02 0.02) = 0.002% QB SER 103 - HA THR 41 23.98 +/- 9.01 0.501% * 0.1568% (0.43 1.0 0.02 0.02) = 0.002% HB THR 41 - HB THR 10 13.35 +/- 4.76 1.923% * 0.0223% (0.06 1.0 0.02 0.02) = 0.001% HA1 GLY 64 - HA THR 41 17.46 +/- 2.09 0.330% * 0.1298% (0.36 1.0 0.02 0.02) = 0.001% HA VAL 39 - HA THR 14 14.99 +/- 6.31 1.296% * 0.0286% (0.08 1.0 0.02 0.02) = 0.001% HD2 PRO 17 - HA THR 41 21.36 +/- 3.11 0.158% * 0.1640% (0.45 1.0 0.02 0.02) = 0.001% HB THR 41 - HA THR 14 15.81 +/- 4.29 0.571% * 0.0336% (0.09 1.0 0.02 0.02) = 0.000% QB SER 95 - HA THR 14 17.26 +/- 3.67 0.451% * 0.0336% (0.09 1.0 0.02 0.02) = 0.000% HA1 GLY 108 - HA THR 41 35.56 +/-14.02 0.318% * 0.0472% (0.13 1.0 0.02 0.02) = 0.000% HA LEU 31 - HA THR 41 14.22 +/- 1.29 0.517% * 0.0262% (0.07 1.0 0.02 0.02) = 0.000% QB SER 95 - HB THR 10 17.54 +/- 4.58 0.540% * 0.0223% (0.06 1.0 0.02 0.02) = 0.000% QB SER 103 - HA THR 14 24.18 +/- 4.83 0.142% * 0.0589% (0.16 1.0 0.02 0.02) = 0.000% HA1 GLY 64 - HB THR 10 18.98 +/- 2.60 0.238% * 0.0324% (0.09 1.0 0.02 0.02) = 0.000% HB3 SER 67 - HA THR 41 21.40 +/- 3.06 0.201% * 0.0378% (0.10 1.0 0.02 0.02) = 0.000% HA1 GLY 108 - HA THR 14 34.99 +/-11.66 0.414% * 0.0177% (0.05 1.0 0.02 0.02) = 0.000% QB SER 103 - HB THR 10 23.73 +/- 5.69 0.186% * 0.0392% (0.11 1.0 0.02 0.02) = 0.000% QB SER 113 - HA THR 41 42.24 +/-14.13 0.089% * 0.0698% (0.19 1.0 0.02 0.02) = 0.000% HA LEU 31 - HB THR 10 13.21 +/- 2.60 0.913% * 0.0065% (0.02 1.0 0.02 0.02) = 0.000% HA1 GLY 64 - HA THR 14 25.36 +/- 3.41 0.098% * 0.0488% (0.13 1.0 0.02 0.02) = 0.000% HB3 SER 45 - HA THR 14 15.24 +/- 1.81 0.446% * 0.0098% (0.03 1.0 0.02 0.02) = 0.000% HA LEU 68 - HA THR 41 20.90 +/- 1.86 0.167% * 0.0262% (0.07 1.0 0.02 0.02) = 0.000% HB3 SER 45 - HB THR 10 14.40 +/- 1.97 0.520% * 0.0065% (0.02 1.0 0.02 0.02) = 0.000% HA LEU 68 - HB THR 10 14.95 +/- 1.47 0.460% * 0.0065% (0.02 1.0 0.02 0.02) = 0.000% HA1 GLY 108 - HB THR 10 35.37 +/-12.10 0.235% * 0.0118% (0.03 1.0 0.02 0.02) = 0.000% HB3 SER 67 - HB THR 10 18.94 +/- 2.22 0.248% * 0.0094% (0.03 1.0 0.02 0.02) = 0.000% QB SER 113 - HA THR 14 41.49 +/-12.58 0.077% * 0.0262% (0.07 1.0 0.02 0.02) = 0.000% QB SER 113 - HB THR 10 42.45 +/-12.92 0.115% * 0.0174% (0.05 1.0 0.02 0.02) = 0.000% HA LEU 31 - HA THR 14 19.89 +/- 2.12 0.179% * 0.0098% (0.03 1.0 0.02 0.02) = 0.000% HA LEU 68 - HA THR 14 21.93 +/- 2.30 0.135% * 0.0098% (0.03 1.0 0.02 0.02) = 0.000% HB3 SER 67 - HA THR 14 26.06 +/- 2.38 0.082% * 0.0142% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 1908 (0.96, 4.52, 59.99 ppm): 12 chemical-shift based assignments, quality = 0.118, support = 3.5, residual support = 22.5: O QG2 THR 41 - HA THR 41 2.93 +/- 0.23 80.268% * 86.7979% (0.12 10.0 3.52 22.71) = 99.175% kept QG2 VAL 43 - HA THR 41 7.68 +/- 0.42 4.693% * 12.1639% (0.30 1.0 1.08 1.12) = 0.813% kept QG2 VAL 43 - HB THR 10 9.76 +/- 2.13 3.603% * 0.0562% (0.08 1.0 0.02 0.02) = 0.003% HG LEU 57 - HA THR 14 16.78 +/- 3.12 1.421% * 0.0999% (0.13 1.0 0.02 0.02) = 0.002% HG LEU 57 - HB THR 10 11.12 +/- 1.35 1.718% * 0.0664% (0.09 1.0 0.02 0.02) = 0.002% QG2 VAL 43 - HA THR 14 13.60 +/- 1.82 1.177% * 0.0846% (0.11 1.0 0.02 0.02) = 0.001% HG LEU 57 - HA THR 41 18.57 +/- 2.19 0.374% * 0.2660% (0.36 1.0 0.02 0.02) = 0.001% QG2 THR 41 - HB THR 10 11.26 +/- 3.83 4.412% * 0.0217% (0.03 1.0 0.02 0.02) = 0.001% QG2 THR 41 - HA THR 14 13.42 +/- 3.51 1.489% * 0.0326% (0.04 1.0 0.02 0.02) = 0.001% HG3 ARG+ 74 - HB THR 10 16.53 +/- 1.92 0.538% * 0.0631% (0.08 1.0 0.02 0.02) = 0.000% HG3 ARG+ 74 - HA THR 41 26.52 +/- 1.83 0.115% * 0.2528% (0.34 1.0 0.02 0.02) = 0.000% HG3 ARG+ 74 - HA THR 14 23.01 +/- 2.34 0.193% * 0.0949% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 1909 (8.03, 4.42, 29.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1910 (8.89, 4.42, 29.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1911 (4.43, 1.18, 63.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1912 (8.89, 1.18, 63.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1913 (7.72, 1.18, 63.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1914 (8.89, 4.62, 60.63 ppm): 2 chemical-shift based assignments, quality = 0.595, support = 5.25, residual support = 24.0: O HN VAL 43 - HA THR 42 2.78 +/- 0.55 99.497% * 99.9728% (0.60 10.0 5.25 23.97) = 100.000% kept HN LEU 7 - HA THR 42 16.93 +/- 1.53 0.503% * 0.0272% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.04 A, kept. Peak 1915 (0.96, 0.96, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QG2 THR 41 - QG2 THR 41 Peak unassigned. Peak 1917 (7.72, 0.96, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1918 (7.33, 0.96, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1919 (4.52, 0.96, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1920 (3.85, 0.96, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1921 (4.86, 0.96, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1922 (8.64, 0.96, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1923 (2.84, 0.96, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1924 (2.42, 0.96, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1925 (2.21, 0.96, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1926 (1.75, 0.96, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1927 (1.94, 0.96, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1928 (5.09, 0.96, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1929 (0.98, 4.42, 29.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1930 (1.77, 3.69, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1931 (1.01, 3.69, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1932 (0.97, 3.69, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1933 (1.01, 2.08, 32.16 ppm): 5 chemical-shift based assignments, quality = 0.455, support = 3.1, residual support = 29.1: O QG1 VAL 43 - HB VAL 43 2.12 +/- 0.02 86.966% * 97.7200% (0.46 10.0 3.10 29.13) = 99.843% kept QG2 THR 41 - HB VAL 43 5.72 +/- 0.92 6.375% * 2.0039% (0.15 1.0 1.28 1.12) = 0.150% kept QG2 THR 62 - HB VAL 43 8.60 +/- 2.14 4.260% * 0.0774% (0.36 1.0 0.02 0.02) = 0.004% QG2 THR 106 - HB VAL 43 25.98 +/- 9.50 1.331% * 0.0977% (0.46 1.0 0.02 0.02) = 0.002% QG1 VAL 38 - HB VAL 43 9.94 +/- 1.44 1.068% * 0.1010% (0.47 1.0 0.02 0.12) = 0.001% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 1934 (0.97, 2.08, 32.16 ppm): 4 chemical-shift based assignments, quality = 0.435, support = 3.99, residual support = 29.1: O QG2 VAL 43 - HB VAL 43 2.11 +/- 0.02 92.525% * 96.3879% (0.44 10.0 3.99 29.13) = 99.731% kept QG2 THR 41 - HB VAL 43 5.72 +/- 0.92 6.823% * 3.5224% (0.25 1.0 1.28 1.12) = 0.269% kept HG LEU 57 - HB VAL 43 13.44 +/- 2.12 0.566% * 0.0468% (0.21 1.0 0.02 0.02) = 0.000% HG3 ARG+ 74 - HB VAL 43 22.37 +/- 2.08 0.085% * 0.0429% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 1935 (1.76, 0.97, 61.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1936 (1.85, 0.97, 61.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1937 (4.85, 0.97, 61.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1938 (4.47, 0.97, 61.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1939 (3.88, 1.00, 63.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1940 (7.25, 3.69, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1941 (8.02, 3.69, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1942 (8.90, 3.69, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1943 (8.03, 2.08, 32.16 ppm): 6 chemical-shift based assignments, quality = 0.468, support = 4.94, residual support = 39.3: HN ASP- 44 - HB VAL 43 3.76 +/- 0.23 71.966% * 95.7326% (0.47 4.98 39.70) = 99.027% kept HN LEU 35 - HB VAL 43 7.44 +/- 1.82 18.168% * 3.6638% (0.11 0.85 3.09) = 0.957% kept HN LYS+ 109 - HB VAL 43 34.37 +/-13.31 7.202% * 0.0961% (0.12 0.02 0.02) = 0.010% HN LYS+ 92 - HB VAL 43 17.94 +/- 3.43 1.075% * 0.3086% (0.38 0.02 0.02) = 0.005% HN PHE 91 - HB VAL 43 15.91 +/- 2.65 1.385% * 0.0675% (0.08 0.02 0.02) = 0.001% HN VAL 114 - HB VAL 43 48.04 +/-15.19 0.203% * 0.1315% (0.16 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.07 A, kept. Peak 1944 (8.90, 2.08, 32.16 ppm): 2 chemical-shift based assignments, quality = 0.423, support = 4.89, residual support = 29.1: O HN VAL 43 - HB VAL 43 2.34 +/- 0.29 99.641% * 99.9620% (0.42 10.0 4.89 29.13) = 100.000% kept HN LEU 7 - HB VAL 43 16.70 +/- 2.33 0.359% * 0.0380% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 1945 (7.33, 1.00, 63.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1946 (8.90, 1.00, 63.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1947 (8.90, 0.97, 61.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1948 (8.03, 0.97, 61.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1949 (8.04, 1.00, 63.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1950 (7.71, 0.97, 61.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1951 (7.33, 0.97, 61.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1953 (2.61, 2.69, 40.90 ppm): 10 chemical-shift based assignments, quality = 0.593, support = 0.02, residual support = 0.02: QB ASN 29 - HB2 ASP- 44 13.78 +/- 1.53 14.642% * 15.9696% (0.86 0.02 0.02) = 24.671% kept HE2 LYS+ 32 - HB2 ASP- 44 11.62 +/- 2.14 26.506% * 6.8029% (0.36 0.02 0.02) = 19.026% kept QE LYS+ 99 - HB2 ASP- 44 20.85 +/- 8.07 8.607% * 15.6534% (0.84 0.02 0.02) = 14.215% kept HB3 HIS 80 - HB2 ASP- 44 14.47 +/- 1.24 14.006% * 8.0546% (0.43 0.02 0.02) = 11.903% kept QB MET 102 - HB2 ASP- 44 22.13 +/- 9.12 14.049% * 7.4188% (0.40 0.02 0.02) = 10.997% kept HB3 ASP- 93 - HB2 ASP- 44 19.53 +/- 4.87 11.060% * 6.8029% (0.36 0.02 0.02) = 7.939% kept HB3 ASP- 6 - HB2 ASP- 44 23.84 +/- 1.15 3.027% * 15.2754% (0.82 0.02 0.02) = 4.878% kept HB3 ASP- 75 - HB2 ASP- 44 26.64 +/- 1.32 2.093% * 11.3667% (0.61 0.02 0.02) = 2.510% kept HB3 ASP- 70 - HB2 ASP- 44 24.18 +/- 1.73 2.587% * 8.0546% (0.43 0.02 0.02) = 2.198% kept HB3 TYR 5 - HB2 ASP- 44 22.47 +/- 1.16 3.424% * 4.6009% (0.25 0.02 0.02) = 1.662% kept Distance limit 2.40 A violated in 20 structures by 6.83 A, eliminated. Peak unassigned. Peak 1954 (1.94, 2.69, 40.90 ppm): 8 chemical-shift based assignments, quality = 0.35, support = 2.52, residual support = 31.8: HB2 MET 46 - HB2 ASP- 44 6.48 +/- 1.64 39.225% * 89.3294% (0.36 2.68 33.90) = 93.067% kept HB3 GLU- 36 - HB2 ASP- 44 5.68 +/- 1.16 43.949% * 5.7268% (0.16 0.40 3.90) = 6.685% kept QB GLU- 94 - HB2 ASP- 44 18.95 +/- 5.09 12.884% * 0.4504% (0.25 0.02 0.02) = 0.154% kept HB2 LEU 71 - HB2 ASP- 44 19.71 +/- 1.78 0.958% * 1.6055% (0.88 0.02 0.02) = 0.041% HB3 GLU- 19 - HB2 ASP- 44 21.35 +/- 1.18 0.737% * 1.4953% (0.82 0.02 0.02) = 0.029% HB3 GLN 56 - HB2 ASP- 44 24.04 +/- 2.04 0.504% * 0.7885% (0.43 0.02 0.02) = 0.011% HG3 PRO 23 - HB2 ASP- 44 18.34 +/- 1.66 1.097% * 0.2837% (0.16 0.02 0.02) = 0.008% HB2 LYS+ 66 - HB2 ASP- 44 22.22 +/- 1.59 0.646% * 0.3206% (0.18 0.02 0.02) = 0.006% Distance limit 3.43 A violated in 5 structures by 1.23 A, kept. Peak 1955 (4.47, 2.56, 40.90 ppm): 7 chemical-shift based assignments, quality = 0.879, support = 3.25, residual support = 38.9: O HA ASP- 44 - HB3 ASP- 44 2.68 +/- 0.28 80.796% * 99.5207% (0.88 10.0 1.00 3.25 38.97) = 99.944% kept T HA ASP- 90 - HB3 ASP- 44 15.81 +/- 4.03 15.607% * 0.2792% (0.25 1.0 10.00 0.02 0.02) = 0.054% HA MET 102 - HB3 ASP- 44 24.24 +/-10.02 1.494% * 0.0568% (0.50 1.0 1.00 0.02 0.02) = 0.001% HA THR 62 - HB3 ASP- 44 13.34 +/- 2.36 1.093% * 0.0413% (0.36 1.0 1.00 0.02 0.02) = 0.001% HA ALA 13 - HB3 ASP- 44 15.95 +/- 2.31 0.560% * 0.0729% (0.64 1.0 1.00 0.02 0.02) = 0.001% HA THR 14 - HB3 ASP- 44 18.02 +/- 2.03 0.327% * 0.0155% (0.14 1.0 1.00 0.02 0.02) = 0.000% HA TYR 77 - HB3 ASP- 44 23.76 +/- 1.15 0.123% * 0.0136% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 1956 (4.47, 2.69, 40.90 ppm): 7 chemical-shift based assignments, quality = 0.879, support = 2.96, residual support = 39.0: O HA ASP- 44 - HB2 ASP- 44 2.88 +/- 0.16 90.557% * 99.7714% (0.88 10.0 2.96 38.97) = 99.996% kept HA ASP- 90 - HB2 ASP- 44 15.68 +/- 3.69 4.792% * 0.0280% (0.25 1.0 0.02 0.02) = 0.001% HA MET 102 - HB2 ASP- 44 24.33 +/- 9.70 1.414% * 0.0570% (0.50 1.0 0.02 0.02) = 0.001% HA THR 62 - HB2 ASP- 44 12.89 +/- 1.98 1.796% * 0.0414% (0.36 1.0 0.02 0.02) = 0.001% HA ALA 13 - HB2 ASP- 44 15.72 +/- 2.07 0.788% * 0.0731% (0.64 1.0 0.02 0.02) = 0.001% HA THR 14 - HB2 ASP- 44 17.70 +/- 1.91 0.468% * 0.0155% (0.14 1.0 0.02 0.02) = 0.000% HA TYR 77 - HB2 ASP- 44 23.06 +/- 1.19 0.184% * 0.0136% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 1957 (2.69, 2.69, 40.90 ppm): 1 diagonal assignment: * HB2 ASP- 44 - HB2 ASP- 44 (0.89) kept Peak 1958 (2.69, 2.56, 40.90 ppm): 4 chemical-shift based assignments, quality = 0.856, support = 3.31, residual support = 39.0: O HB2 ASP- 44 - HB3 ASP- 44 1.75 +/- 0.00 99.621% * 99.8418% (0.86 10.0 3.31 38.97) = 100.000% kept HB2 ASP- 93 - HB3 ASP- 44 19.08 +/- 5.40 0.295% * 0.0897% (0.77 1.0 0.02 0.02) = 0.000% HB3 PHE 51 - HB3 ASP- 44 21.64 +/- 1.47 0.057% * 0.0504% (0.43 1.0 0.02 0.02) = 0.000% HB2 ASP- 75 - HB3 ASP- 44 27.42 +/- 1.42 0.027% * 0.0181% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1961 (8.02, 4.47, 56.10 ppm): 5 chemical-shift based assignments, quality = 0.751, support = 4.62, residual support = 39.0: O HN ASP- 44 - HA ASP- 44 2.68 +/- 0.05 97.858% * 99.8337% (0.75 10.0 4.62 38.97) = 99.999% kept HN LYS+ 109 - HA ASP- 44 34.86 +/-13.10 1.103% * 0.0560% (0.42 1.0 0.02 0.02) = 0.001% HN LYS+ 92 - HA ASP- 44 18.03 +/- 3.49 0.797% * 0.0606% (0.46 1.0 0.02 0.02) = 0.000% HN ALA 24 - HA ASP- 44 22.62 +/- 1.72 0.174% * 0.0320% (0.24 1.0 0.02 0.02) = 0.000% HN VAL 114 - HA ASP- 44 48.37 +/-14.81 0.068% * 0.0178% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 1963 (7.80, 2.69, 40.90 ppm): 3 chemical-shift based assignments, quality = 0.547, support = 6.57, residual support = 46.8: HN SER 45 - HB2 ASP- 44 3.18 +/- 0.56 75.628% * 82.3998% (0.54 6.81 48.76) = 95.958% kept HN LEU 37 - HB2 ASP- 44 7.86 +/- 1.71 17.328% * 13.4706% (0.84 0.71 0.02) = 3.594% kept HN GLU- 36 - HB2 ASP- 44 8.65 +/- 1.13 7.044% * 4.1296% (0.25 0.74 3.90) = 0.448% kept Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 1964 (8.03, 2.69, 40.90 ppm): 6 chemical-shift based assignments, quality = 0.885, support = 4.76, residual support = 39.0: O HN ASP- 44 - HB2 ASP- 44 2.20 +/- 0.18 95.957% * 99.8210% (0.88 10.0 4.76 38.97) = 99.999% kept HN LYS+ 92 - HB2 ASP- 44 18.15 +/- 3.98 0.888% * 0.0801% (0.71 1.0 0.02 0.02) = 0.001% HN PHE 91 - HB2 ASP- 44 16.05 +/- 3.39 1.965% * 0.0175% (0.16 1.0 0.02 0.02) = 0.000% HN LEU 35 - HB2 ASP- 44 11.09 +/- 1.19 0.854% * 0.0223% (0.20 1.0 0.02 0.02) = 0.000% HN LYS+ 109 - HB2 ASP- 44 35.26 +/-13.49 0.298% * 0.0249% (0.22 1.0 0.02 0.02) = 0.000% HN VAL 114 - HB2 ASP- 44 48.77 +/-15.06 0.038% * 0.0341% (0.30 1.0 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 1965 (8.03, 2.56, 40.90 ppm): 6 chemical-shift based assignments, quality = 0.885, support = 5.35, residual support = 39.0: O HN ASP- 44 - HB3 ASP- 44 3.00 +/- 0.38 85.232% * 99.8210% (0.88 10.0 5.35 38.97) = 99.995% kept HN PHE 91 - HB3 ASP- 44 16.22 +/- 3.59 10.045% * 0.0175% (0.16 1.0 0.02 0.02) = 0.002% HN LYS+ 92 - HB3 ASP- 44 18.31 +/- 3.94 2.137% * 0.0801% (0.71 1.0 0.02 0.02) = 0.002% HN LEU 35 - HB3 ASP- 44 12.05 +/- 1.18 1.604% * 0.0223% (0.20 1.0 0.02 0.02) = 0.000% HN LYS+ 109 - HB3 ASP- 44 35.19 +/-13.41 0.874% * 0.0249% (0.22 1.0 0.02 0.02) = 0.000% HN VAL 114 - HB3 ASP- 44 48.69 +/-14.86 0.108% * 0.0341% (0.30 1.0 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.01 A, kept. Peak 1966 (8.24, 2.56, 40.90 ppm): 5 chemical-shift based assignments, quality = 0.699, support = 0.02, residual support = 0.02: HN ASP- 90 - HB3 ASP- 44 15.17 +/- 2.99 40.841% * 22.8959% (0.74 0.02 0.02) = 47.931% kept HN ASP- 52 - HB3 ASP- 44 22.67 +/- 1.60 13.683% * 27.3505% (0.88 0.02 0.02) = 19.182% kept HN ASP- 93 - HB3 ASP- 44 18.84 +/- 4.34 24.549% * 9.3503% (0.30 0.02 0.02) = 11.766% kept HN THR 111 - HB3 ASP- 44 40.21 +/-13.87 8.967% * 23.7774% (0.77 0.02 0.02) = 10.928% kept HN ASP- 70 - HB3 ASP- 44 24.13 +/- 1.47 11.960% * 16.6259% (0.54 0.02 0.02) = 10.193% kept Distance limit 3.88 A violated in 19 structures by 9.89 A, eliminated. Peak unassigned. Peak 1967 (7.78, 2.56, 40.90 ppm): 3 chemical-shift based assignments, quality = 0.818, support = 6.57, residual support = 48.5: HN SER 45 - HB3 ASP- 44 3.54 +/- 0.52 83.800% * 95.1605% (0.82 6.60 48.76) = 99.535% kept HN LEU 37 - HB3 ASP- 44 8.87 +/- 1.72 10.652% * 2.0376% (0.50 0.23 0.02) = 0.271% kept HN GLU- 36 - HB3 ASP- 44 9.69 +/- 1.04 5.548% * 2.8019% (0.87 0.18 3.90) = 0.194% kept Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 1968 (4.53, 4.08, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1969 (4.53, 3.88, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1970 (1.22, 4.08, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1971 (0.96, 4.08, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1972 (0.84, 4.08, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1973 (1.21, 3.88, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1974 (0.89, 3.88, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1975 (1.00, 3.88, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1976 (0.84, 4.53, 57.40 ppm): 22 chemical-shift based assignments, quality = 0.915, support = 3.7, residual support = 21.1: QG1 VAL 84 - HA SER 45 3.57 +/- 1.31 40.620% * 45.2530% (0.86 3.82 21.18) = 55.621% kept QG2 VAL 84 - HA SER 45 4.11 +/- 0.91 29.644% * 48.8612% (0.99 3.58 21.18) = 43.828% kept QG2 VAL 39 - HA SER 45 8.78 +/- 1.74 3.703% * 4.1182% (0.91 0.33 0.02) = 0.461% kept QD2 LEU 37 - HA SER 45 10.15 +/- 2.91 10.067% * 0.1223% (0.44 0.02 0.02) = 0.037% QD1 ILE 9 - HA SER 45 12.56 +/- 2.68 2.009% * 0.2184% (0.79 0.02 0.02) = 0.013% QG2 ILE 79 - HA SER 45 11.62 +/- 1.31 1.468% * 0.2722% (0.99 0.02 0.02) = 0.012% QG2 ILE 9 - HA SER 45 12.78 +/- 2.11 1.045% * 0.2446% (0.89 0.02 0.02) = 0.008% QD2 LEU 61 - HA SER 45 11.31 +/- 3.99 2.336% * 0.0758% (0.27 0.02 0.02) = 0.005% QG1 VAL 84 - HA TYR 100 16.47 +/- 5.79 2.184% * 0.0417% (0.15 0.02 0.02) = 0.003% HG LEU 71 - HA SER 45 19.73 +/- 1.28 0.249% * 0.2580% (0.94 0.02 0.02) = 0.002% QD1 LEU 68 - HA SER 45 17.61 +/- 1.78 0.394% * 0.1435% (0.52 0.02 0.02) = 0.002% QG2 VAL 84 - HA TYR 100 16.37 +/- 5.10 1.163% * 0.0480% (0.17 0.02 0.02) = 0.002% QD1 LEU 50 - HA SER 45 15.05 +/- 0.96 0.617% * 0.0540% (0.20 0.02 0.02) = 0.001% QG2 VAL 39 - HA TYR 100 19.56 +/- 5.51 0.553% * 0.0443% (0.16 0.02 0.02) = 0.001% QD1 ILE 9 - HA TYR 100 19.55 +/- 5.17 0.567% * 0.0385% (0.14 0.02 0.02) = 0.001% QG2 ILE 9 - HA TYR 100 19.54 +/- 5.50 0.469% * 0.0431% (0.16 0.02 0.02) = 0.001% QD2 LEU 37 - HA TYR 100 20.03 +/- 6.49 0.930% * 0.0215% (0.08 0.02 0.02) = 0.001% QG2 ILE 79 - HA TYR 100 19.27 +/- 4.53 0.346% * 0.0479% (0.17 0.02 0.02) = 0.001% QD1 LEU 68 - HA TYR 100 22.68 +/- 6.44 0.398% * 0.0253% (0.09 0.02 0.02) = 0.000% QD2 LEU 61 - HA TYR 100 18.74 +/- 5.65 0.610% * 0.0134% (0.05 0.02 0.02) = 0.000% HG LEU 71 - HA TYR 100 25.94 +/- 6.89 0.159% * 0.0454% (0.16 0.02 0.02) = 0.000% QD1 LEU 50 - HA TYR 100 20.40 +/- 5.75 0.468% * 0.0095% (0.03 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.23 A, kept. Peak 1977 (4.77, 4.08, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1978 (7.24, 4.08, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1979 (7.77, 4.08, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1980 (8.64, 4.08, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1981 (7.33, 3.88, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1982 (7.77, 3.88, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1983 (8.31, 3.88, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1984 (8.64, 3.88, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1985 (7.25, 4.53, 57.40 ppm): 8 chemical-shift based assignments, quality = 0.98, support = 5.84, residual support = 66.3: O HN MET 46 - HA SER 45 3.15 +/- 0.24 85.940% * 99.9002% (0.98 10.0 5.84 66.32) = 99.999% kept QE PHE 91 - HA SER 45 12.40 +/- 2.21 2.032% * 0.0136% (0.13 1.0 0.02 0.02) = 0.000% QD PHE 16 - HA SER 45 16.21 +/- 2.39 0.773% * 0.0311% (0.31 1.0 0.02 0.02) = 0.000% HN ASP- 63 - HA SER 45 15.58 +/- 2.16 0.952% * 0.0251% (0.25 1.0 0.02 0.02) = 0.000% QE PHE 91 - HA TYR 100 16.95 +/- 4.36 7.850% * 0.0024% (0.02 1.0 0.02 0.02) = 0.000% HN MET 46 - HA TYR 100 20.74 +/- 5.82 0.742% * 0.0176% (0.17 1.0 0.02 0.02) = 0.000% QD PHE 16 - HA TYR 100 21.67 +/- 5.36 0.803% * 0.0055% (0.05 1.0 0.02 0.02) = 0.000% HN ASP- 63 - HA TYR 100 23.84 +/- 7.17 0.908% * 0.0044% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 1986 (7.79, 4.53, 57.40 ppm): 6 chemical-shift based assignments, quality = 0.987, support = 5.42, residual support = 28.2: O HN SER 45 - HA SER 45 2.87 +/- 0.06 93.444% * 99.7900% (0.99 10.0 5.42 28.16) = 99.995% kept HN LEU 37 - HA SER 45 10.53 +/- 1.72 3.138% * 0.0835% (0.83 1.0 0.02 0.02) = 0.003% HN GLU- 36 - HA SER 45 10.76 +/- 0.75 1.911% * 0.0801% (0.79 1.0 0.02 0.02) = 0.002% HN SER 45 - HA TYR 100 21.15 +/- 6.41 0.579% * 0.0176% (0.17 1.0 0.02 0.02) = 0.000% HN LEU 37 - HA TYR 100 22.81 +/- 6.84 0.542% * 0.0147% (0.15 1.0 0.02 0.02) = 0.000% HN GLU- 36 - HA TYR 100 22.58 +/- 6.34 0.385% * 0.0141% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 1987 (7.24, 1.96, 37.34 ppm): 1 chemical-shift based assignment, quality = 0.663, support = 7.29, residual support = 122.8: O HN MET 46 - HB2 MET 46 2.88 +/- 0.59 100.000% *100.0000% (0.66 10.0 7.29 122.83) = 100.000% kept Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 1988 (7.78, 1.81, 37.34 ppm): 3 chemical-shift based assignments, quality = 0.532, support = 6.37, residual support = 66.2: HN SER 45 - HB3 MET 46 4.44 +/- 0.71 58.648% * 99.4778% (0.53 6.38 66.32) = 99.803% kept HN GLU- 36 - HB3 MET 46 6.72 +/- 1.39 25.760% * 0.3310% (0.56 0.02 0.02) = 0.146% kept HN LEU 37 - HB3 MET 46 7.30 +/- 1.32 15.592% * 0.1912% (0.33 0.02 0.02) = 0.051% Distance limit 5.45 A violated in 0 structures by 0.01 A, kept. Peak 1989 (7.77, 1.96, 37.34 ppm): 3 chemical-shift based assignments, quality = 0.544, support = 6.5, residual support = 66.2: HN SER 45 - HB2 MET 46 4.07 +/- 0.88 69.420% * 99.4337% (0.55 6.51 66.32) = 99.880% kept HN GLU- 36 - HB2 MET 46 7.37 +/- 1.44 14.010% * 0.4290% (0.77 0.02 0.02) = 0.087% HN LEU 37 - HB2 MET 46 7.62 +/- 1.42 16.570% * 0.1372% (0.24 0.02 0.02) = 0.033% Distance limit 5.04 A violated in 0 structures by 0.06 A, kept. Peak 1990 (9.06, 1.96, 37.34 ppm): 1 chemical-shift based assignment, quality = 0.794, support = 6.91, residual support = 84.7: HN ARG+ 47 - HB2 MET 46 3.72 +/- 0.54 100.000% *100.0000% (0.79 6.91 84.68) = 100.000% kept Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 1991 (9.05, 1.81, 37.34 ppm): 1 chemical-shift based assignment, quality = 0.517, support = 7.51, residual support = 84.7: HN ARG+ 47 - HB3 MET 46 3.25 +/- 0.70 100.000% *100.0000% (0.52 7.51 84.68) = 100.000% kept Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 1992 (7.24, 1.81, 37.34 ppm): 1 chemical-shift based assignment, quality = 0.481, support = 8.0, residual support = 122.8: O HN MET 46 - HB3 MET 46 3.10 +/- 0.43 100.000% *100.0000% (0.48 10.0 8.00 122.83) = 100.000% kept Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 1993 (7.25, 2.23, 30.54 ppm): 4 chemical-shift based assignments, quality = 0.704, support = 6.68, residual support = 122.8: HN MET 46 - HG2 MET 46 4.32 +/- 0.64 80.750% * 99.7911% (0.70 6.68 122.83) = 99.986% kept QE PHE 91 - HG2 MET 46 10.90 +/- 2.79 11.601% * 0.0408% (0.10 0.02 0.02) = 0.006% QD PHE 16 - HG2 MET 46 12.09 +/- 1.23 4.907% * 0.0930% (0.22 0.02 0.02) = 0.006% HN ASP- 63 - HG2 MET 46 14.24 +/- 1.99 2.742% * 0.0751% (0.18 0.02 0.02) = 0.003% Distance limit 4.51 A violated in 0 structures by 0.13 A, kept. Peak 1994 (8.62, 2.23, 30.54 ppm): 6 chemical-shift based assignments, quality = 0.688, support = 2.62, residual support = 13.2: HN VAL 82 - HG2 MET 46 3.49 +/- 1.10 75.123% * 86.9861% (0.70 2.64 13.57) = 97.379% kept HN THR 85 - HG2 MET 46 7.15 +/- 1.17 15.260% * 11.2417% (0.12 1.93 0.56) = 2.556% kept HN LEU 61 - HG2 MET 46 11.03 +/- 2.59 5.184% * 0.6127% (0.66 0.02 0.02) = 0.047% HN LEU 57 - HG2 MET 46 15.78 +/- 1.34 1.666% * 0.4293% (0.46 0.02 0.02) = 0.011% HN GLU- 19 - HG2 MET 46 13.35 +/- 1.41 2.448% * 0.1024% (0.11 0.02 0.02) = 0.004% HN MET 1 - HG2 MET 46 28.41 +/- 2.21 0.319% * 0.6278% (0.67 0.02 0.02) = 0.003% Distance limit 4.71 A violated in 0 structures by 0.05 A, kept. Peak 1995 (9.06, 2.23, 30.54 ppm): 1 chemical-shift based assignment, quality = 0.71, support = 6.91, residual support = 84.7: HN ARG+ 47 - HG2 MET 46 3.17 +/- 0.83 100.000% *100.0000% (0.71 6.91 84.68) = 100.000% kept Distance limit 4.27 A violated in 0 structures by 0.03 A, kept. Peak 1996 (8.61, 5.11, 54.49 ppm): 5 chemical-shift based assignments, quality = 0.76, support = 3.04, residual support = 13.6: HN VAL 82 - HA MET 46 3.42 +/- 0.52 93.554% * 97.5211% (0.76 3.04 13.57) = 99.955% kept HN LEU 61 - HA MET 46 11.53 +/- 2.75 3.615% * 0.7665% (0.91 0.02 0.02) = 0.030% HN LEU 57 - HA MET 46 16.23 +/- 0.82 1.090% * 0.6889% (0.82 0.02 0.02) = 0.008% HN GLU- 19 - HA MET 46 15.45 +/- 1.98 1.572% * 0.2620% (0.31 0.02 0.02) = 0.005% HN MET 1 - HA MET 46 30.76 +/- 1.89 0.169% * 0.7614% (0.90 0.02 0.02) = 0.001% Distance limit 3.60 A violated in 0 structures by 0.12 A, kept. Peak 1997 (9.06, 5.11, 54.49 ppm): 1 chemical-shift based assignment, quality = 0.911, support = 6.65, residual support = 84.7: O HN ARG+ 47 - HA MET 46 2.47 +/- 0.13 100.000% *100.0000% (0.91 10.0 6.65 84.68) = 100.000% kept Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 1998 (3.69, 1.81, 37.34 ppm): 2 chemical-shift based assignments, quality = 0.575, support = 4.79, residual support = 31.8: HA VAL 43 - HB3 MET 46 3.34 +/- 0.94 97.717% * 99.5978% (0.57 4.79 31.78) = 99.991% kept HA2 GLY 59 - HB3 MET 46 13.30 +/- 1.94 2.283% * 0.4022% (0.56 0.02 0.02) = 0.009% Distance limit 4.29 A violated in 0 structures by 0.09 A, kept. Peak 1999 (2.98, 1.81, 37.34 ppm): 7 chemical-shift based assignments, quality = 0.349, support = 5.95, residual support = 84.5: HD3 ARG+ 47 - HB3 MET 46 5.11 +/- 0.36 75.275% * 97.4494% (0.35 1.00 5.96 84.68) = 99.836% kept HE3 LYS+ 32 - HB3 MET 46 10.50 +/- 1.29 11.029% * 0.5342% (0.57 1.00 0.02 0.02) = 0.080% HB3 PHE 91 - HB3 MET 46 13.49 +/- 2.30 5.580% * 0.4834% (0.52 1.00 0.02 0.02) = 0.037% T HG2 MET 26 - HB3 MET 46 17.05 +/- 2.65 2.701% * 0.8316% (0.09 10.00 0.02 0.02) = 0.031% HB2 ASP- 52 - HB3 MET 46 18.26 +/- 1.17 1.710% * 0.4316% (0.46 1.00 0.02 0.02) = 0.010% HB2 TYR 100 - HB3 MET 46 20.85 +/- 5.58 2.308% * 0.1499% (0.16 1.00 0.02 0.02) = 0.005% HB2 ASP- 55 - HB3 MET 46 19.55 +/- 1.11 1.396% * 0.1200% (0.13 1.00 0.02 0.02) = 0.002% Distance limit 4.73 A violated in 0 structures by 0.41 A, kept. Peak 2000 (2.64, 1.81, 37.34 ppm): 6 chemical-shift based assignments, quality = 0.444, support = 0.02, residual support = 0.02: HE2 LYS+ 32 - HB3 MET 46 10.67 +/- 1.71 49.449% * 18.3124% (0.44 0.02 0.02) = 50.825% kept QB ASP- 105 - HB3 MET 46 24.13 +/- 8.47 16.074% * 22.1197% (0.53 0.02 0.02) = 19.957% kept QB MET 102 - HB3 MET 46 21.19 +/- 6.92 16.533% * 17.4000% (0.42 0.02 0.02) = 16.147% kept HB3 ASP- 70 - HB3 MET 46 21.21 +/- 1.28 7.294% * 16.4597% (0.40 0.02 0.02) = 6.739% kept QB ASP- 112 - HB3 MET 46 38.80 +/-12.43 3.122% * 18.3124% (0.44 0.02 0.02) = 3.209% kept HB2 ASP- 75 - HB3 MET 46 21.37 +/- 1.25 7.526% * 7.3958% (0.18 0.02 0.02) = 3.124% kept Distance limit 4.62 A violated in 20 structures by 5.44 A, eliminated. Peak unassigned. Peak 2001 (0.97, 1.81, 37.34 ppm): 4 chemical-shift based assignments, quality = 0.484, support = 5.38, residual support = 26.3: QG2 VAL 43 - HB3 MET 46 3.83 +/- 1.25 51.018% * 77.8362% (0.53 6.01 31.78) = 79.215% kept QG2 THR 41 - HB3 MET 46 4.81 +/- 2.18 47.521% * 21.9226% (0.30 2.97 5.23) = 20.782% kept HG LEU 57 - HB3 MET 46 12.72 +/- 1.19 1.222% * 0.1258% (0.26 0.02 0.02) = 0.003% HG3 ARG+ 74 - HB3 MET 46 21.67 +/- 1.17 0.240% * 0.1154% (0.24 0.02 0.02) = 0.001% Distance limit 3.99 A violated in 0 structures by 0.01 A, kept. Peak 2002 (0.84, 1.81, 37.34 ppm): 11 chemical-shift based assignments, quality = 0.555, support = 6.31, residual support = 43.6: QG2 VAL 84 - HB3 MET 46 4.48 +/- 0.76 28.564% * 53.1813% (0.57 7.07 46.44) = 63.696% kept QG1 VAL 84 - HB3 MET 46 5.54 +/- 1.05 18.047% * 39.5880% (0.52 5.85 46.44) = 29.958% kept QG2 VAL 39 - HB3 MET 46 6.07 +/- 2.76 22.978% * 6.4469% (0.55 0.90 0.99) = 6.212% kept QG2 ILE 79 - HB3 MET 46 7.52 +/- 1.23 7.057% * 0.1495% (0.57 0.02 0.02) = 0.044% QD1 ILE 9 - HB3 MET 46 8.83 +/- 2.35 5.842% * 0.1260% (0.48 0.02 0.02) = 0.031% QG2 ILE 9 - HB3 MET 46 8.98 +/- 2.01 4.517% * 0.1392% (0.53 0.02 0.02) = 0.026% QD2 LEU 37 - HB3 MET 46 8.16 +/- 1.36 5.245% * 0.0734% (0.28 0.02 0.02) = 0.016% QD2 LEU 61 - HB3 MET 46 10.11 +/- 3.39 4.428% * 0.0376% (0.14 0.02 0.02) = 0.007% QD1 LEU 68 - HB3 MET 46 13.82 +/- 1.70 0.967% * 0.0854% (0.33 0.02 0.02) = 0.003% HG LEU 71 - HB3 MET 46 16.31 +/- 1.28 0.564% * 0.1392% (0.53 0.02 0.02) = 0.003% QD1 LEU 50 - HB3 MET 46 11.13 +/- 1.02 1.792% * 0.0336% (0.13 0.02 0.02) = 0.003% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 2003 (0.65, 1.81, 37.34 ppm): 3 chemical-shift based assignments, quality = 0.576, support = 4.15, residual support = 11.1: QD1 ILE 48 - HB3 MET 46 3.82 +/- 1.38 80.485% * 99.4640% (0.58 4.15 11.14) = 99.895% kept QD1 LEU 31 - HB3 MET 46 10.42 +/- 1.42 17.870% * 0.4621% (0.56 0.02 0.02) = 0.103% kept QB ALA 24 - HB3 MET 46 17.17 +/- 1.10 1.645% * 0.0739% (0.09 0.02 0.02) = 0.002% Distance limit 4.58 A violated in 0 structures by 0.14 A, kept. Peak 2004 (3.70, 1.96, 37.34 ppm): 2 chemical-shift based assignments, quality = 0.732, support = 4.38, residual support = 31.8: HA VAL 43 - HB2 MET 46 3.69 +/- 0.61 95.678% * 99.6231% (0.73 4.38 31.78) = 99.983% kept HA2 GLY 59 - HB2 MET 46 14.16 +/- 2.36 4.322% * 0.3769% (0.61 0.02 0.02) = 0.017% Distance limit 4.47 A violated in 0 structures by 0.01 A, kept. Peak 2005 (2.64, 1.96, 37.34 ppm): 6 chemical-shift based assignments, quality = 0.611, support = 0.02, residual support = 0.02: HE2 LYS+ 32 - HB2 MET 46 11.24 +/- 1.88 48.126% * 18.3124% (0.61 0.02 0.02) = 49.715% kept QB ASP- 105 - HB2 MET 46 24.43 +/- 8.76 16.909% * 22.1197% (0.73 0.02 0.02) = 21.098% kept QB MET 102 - HB2 MET 46 21.56 +/- 7.07 15.501% * 17.4000% (0.58 0.02 0.02) = 15.215% kept HB3 ASP- 70 - HB2 MET 46 22.01 +/- 1.41 7.490% * 16.4597% (0.55 0.02 0.02) = 6.955% kept HB2 ASP- 75 - HB2 MET 46 21.90 +/- 1.72 8.692% * 7.3958% (0.24 0.02 0.02) = 3.627% kept QB ASP- 112 - HB2 MET 46 39.04 +/-12.72 3.282% * 18.3124% (0.61 0.02 0.02) = 3.390% kept Distance limit 5.05 A violated in 20 structures by 5.35 A, eliminated. Peak unassigned. Peak 2006 (0.97, 1.96, 37.34 ppm): 4 chemical-shift based assignments, quality = 0.732, support = 5.04, residual support = 23.1: QG2 VAL 43 - HB2 MET 46 4.23 +/- 1.01 43.116% * 72.5064% (0.79 6.04 31.78) = 67.238% kept QG2 THR 41 - HB2 MET 46 4.40 +/- 2.96 55.630% * 27.3803% (0.61 2.99 5.23) = 32.760% kept HG LEU 57 - HB2 MET 46 13.59 +/- 1.53 1.019% * 0.0599% (0.20 0.02 0.02) = 0.001% HG3 ARG+ 74 - HB2 MET 46 22.33 +/- 1.57 0.235% * 0.0534% (0.18 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.04 A, kept. Peak 2007 (0.83, 1.96, 37.34 ppm): 10 chemical-shift based assignments, quality = 0.675, support = 4.47, residual support = 39.0: QG2 VAL 84 - HB2 MET 46 4.48 +/- 0.98 28.293% * 48.5501% (0.75 1.00 5.02 46.44) = 58.738% kept QG1 VAL 84 - HB2 MET 46 5.42 +/- 1.07 17.003% * 34.3207% (0.55 1.00 4.89 46.44) = 24.954% kept QG2 VAL 39 - HB2 MET 46 6.25 +/- 3.24 26.182% * 14.3964% (0.61 1.00 1.84 0.99) = 16.117% kept QG2 ILE 79 - HB2 MET 46 8.02 +/- 1.28 5.779% * 0.1973% (0.77 1.00 0.02 0.02) = 0.049% QD1 ILE 9 - HB2 MET 46 9.01 +/- 2.55 8.056% * 0.1240% (0.48 1.00 0.02 0.02) = 0.043% T HG LEU 71 - HB2 MET 46 17.12 +/- 1.44 0.468% * 2.0446% (0.79 10.00 0.02 0.02) = 0.041% QG2 ILE 9 - HB2 MET 46 9.19 +/- 1.99 4.501% * 0.1485% (0.58 1.00 0.02 0.02) = 0.029% QD2 LEU 61 - HB2 MET 46 10.60 +/- 3.38 3.923% * 0.0917% (0.36 1.00 0.02 0.02) = 0.015% QD2 LEU 37 - HB2 MET 46 8.23 +/- 1.37 4.896% * 0.0568% (0.22 1.00 0.02 0.02) = 0.012% QD1 LEU 68 - HB2 MET 46 14.38 +/- 2.10 0.898% * 0.0697% (0.27 1.00 0.02 0.02) = 0.003% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 2008 (0.64, 1.96, 37.34 ppm): 3 chemical-shift based assignments, quality = 0.386, support = 2.64, residual support = 11.1: QD1 ILE 48 - HB2 MET 46 4.28 +/- 1.18 80.470% * 98.3141% (0.39 2.65 11.14) = 99.858% kept QD1 LEU 31 - HB2 MET 46 11.01 +/- 1.83 17.843% * 0.5203% (0.27 0.02 0.02) = 0.117% kept QB ALA 24 - HB2 MET 46 17.69 +/- 1.49 1.687% * 1.1656% (0.61 0.02 0.02) = 0.025% Distance limit 4.68 A violated in 0 structures by 0.15 A, kept. Peak 2009 (1.96, 2.23, 30.54 ppm): 6 chemical-shift based assignments, quality = 0.637, support = 4.31, residual support = 122.8: O T HB2 MET 46 - HG2 MET 46 2.77 +/- 0.28 84.766% * 98.6178% (0.64 10.0 10.00 4.31 122.83) = 99.974% kept HB3 GLU- 36 - HG2 MET 46 6.70 +/- 1.63 11.635% * 0.1097% (0.71 1.0 1.00 0.02 0.02) = 0.015% T HG3 PRO 23 - HG2 MET 46 15.41 +/- 2.29 0.613% * 1.0972% (0.71 1.0 10.00 0.02 0.02) = 0.008% HB2 LYS+ 33 - HG2 MET 46 10.77 +/- 2.05 1.970% * 0.0986% (0.64 1.0 1.00 0.02 0.02) = 0.002% HG2 PRO 17 - HG2 MET 46 15.71 +/- 1.59 0.535% * 0.0493% (0.32 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG2 MET 46 16.19 +/- 1.53 0.482% * 0.0274% (0.18 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.02 A, kept. Peak 2010 (0.66, 2.23, 30.54 ppm): 2 chemical-shift based assignments, quality = 0.655, support = 2.8, residual support = 11.1: QD1 ILE 48 - HG2 MET 46 3.86 +/- 1.16 81.984% * 99.2395% (0.66 2.80 11.14) = 99.832% kept QD1 LEU 31 - HG2 MET 46 10.30 +/- 1.75 18.016% * 0.7605% (0.70 0.02 0.02) = 0.168% kept Distance limit 4.23 A violated in 0 structures by 0.18 A, kept. Peak 2011 (0.84, 2.23, 30.54 ppm): 11 chemical-shift based assignments, quality = 0.681, support = 4.5, residual support = 41.4: QG2 VAL 84 - HG2 MET 46 4.73 +/- 0.87 23.466% * 48.3389% (0.71 4.98 46.44) = 58.445% kept QG1 VAL 84 - HG2 MET 46 5.91 +/- 1.03 13.762% * 42.9871% (0.64 4.92 46.44) = 30.481% kept QG2 VAL 39 - HG2 MET 46 5.85 +/- 3.70 27.360% * 7.6620% (0.67 0.83 0.99) = 10.801% kept QD1 ILE 9 - HG2 MET 46 7.85 +/- 2.54 11.731% * 0.1626% (0.59 0.02 0.02) = 0.098% QG2 ILE 79 - HG2 MET 46 7.03 +/- 1.26 6.903% * 0.1930% (0.70 0.02 0.02) = 0.069% QG2 ILE 9 - HG2 MET 46 7.97 +/- 2.24 7.283% * 0.1797% (0.66 0.02 0.02) = 0.067% QD2 LEU 37 - HG2 MET 46 8.44 +/- 1.17 3.946% * 0.0948% (0.35 0.02 0.02) = 0.019% QD2 LEU 61 - HG2 MET 46 10.54 +/- 3.10 2.391% * 0.0485% (0.18 0.02 0.02) = 0.006% QD1 LEU 68 - HG2 MET 46 13.66 +/- 2.12 0.973% * 0.1102% (0.40 0.02 0.02) = 0.006% HG LEU 71 - HG2 MET 46 16.53 +/- 1.51 0.441% * 0.1797% (0.66 0.02 0.02) = 0.004% QD1 LEU 50 - HG2 MET 46 10.79 +/- 1.34 1.743% * 0.0433% (0.16 0.02 0.02) = 0.004% Distance limit 3.72 A violated in 0 structures by 0.08 A, kept. Peak 2012 (0.97, 2.23, 30.54 ppm): 4 chemical-shift based assignments, quality = 0.655, support = 3.59, residual support = 23.0: QG2 VAL 43 - HG2 MET 46 4.72 +/- 1.58 48.050% * 67.6918% (0.71 4.10 31.78) = 67.111% kept QG2 THR 41 - HG2 MET 46 5.35 +/- 2.25 49.572% * 32.1522% (0.54 2.55 5.23) = 32.885% kept HG LEU 57 - HG2 MET 46 12.74 +/- 1.82 2.002% * 0.0824% (0.18 0.02 0.02) = 0.003% HG3 ARG+ 74 - HG2 MET 46 21.12 +/- 1.07 0.376% * 0.0736% (0.16 0.02 0.02) = 0.001% Distance limit 3.81 A violated in 0 structures by 0.10 A, kept. Peak 2013 (2.22, 5.11, 54.49 ppm): 5 chemical-shift based assignments, quality = 0.626, support = 5.27, residual support = 122.8: O T HG2 MET 46 - HA MET 46 3.20 +/- 0.55 84.373% * 99.5400% (0.63 10.0 10.00 5.27 122.83) = 99.980% kept HG2 GLN 49 - HA MET 46 8.81 +/- 1.51 7.002% * 0.1436% (0.90 1.0 1.00 0.02 0.02) = 0.012% HG3 GLU- 36 - HA MET 46 8.30 +/- 1.36 6.904% * 0.0650% (0.41 1.0 1.00 0.02 0.02) = 0.005% QG GLU- 94 - HA MET 46 16.67 +/- 2.85 0.962% * 0.1257% (0.79 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 23 - HA MET 46 17.64 +/- 2.15 0.759% * 0.1257% (0.79 1.0 1.00 0.02 0.02) = 0.001% Distance limit 4.06 A violated in 0 structures by 0.02 A, kept. Peak 2014 (1.96, 5.11, 54.49 ppm): 7 chemical-shift based assignments, quality = 0.909, support = 5.96, residual support = 122.8: O T HB2 MET 46 - HA MET 46 2.71 +/- 0.27 91.636% * 99.6628% (0.91 10.0 10.00 5.96 122.83) = 99.993% kept HB3 GLU- 36 - HA MET 46 7.88 +/- 1.20 5.319% * 0.0896% (0.82 1.0 1.00 0.02 0.02) = 0.005% HB2 LYS+ 33 - HA MET 46 12.54 +/- 1.87 1.341% * 0.0686% (0.63 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 23 - HA MET 46 17.49 +/- 1.86 0.461% * 0.0896% (0.82 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HA MET 46 17.54 +/- 1.21 0.382% * 0.0448% (0.41 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 17 - HA MET 46 17.16 +/- 1.98 0.458% * 0.0249% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 19 - HA MET 46 17.44 +/- 1.86 0.404% * 0.0198% (0.18 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 2015 (1.82, 5.11, 54.49 ppm): 7 chemical-shift based assignments, quality = 0.903, support = 6.27, residual support = 122.8: O T HB3 MET 46 - HA MET 46 2.81 +/- 0.19 87.426% * 99.6385% (0.90 10.0 10.00 6.27 122.83) = 99.991% kept HB2 LEU 35 - HA MET 46 10.56 +/- 2.21 3.685% * 0.0985% (0.89 1.0 1.00 0.02 0.02) = 0.004% HG LEU 35 - HA MET 46 11.01 +/- 2.27 2.234% * 0.0985% (0.89 1.0 1.00 0.02 0.02) = 0.003% QG2 THR 10 - HA MET 46 7.95 +/- 0.83 4.438% * 0.0184% (0.17 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 32 - HA MET 46 13.13 +/- 1.35 0.962% * 0.0650% (0.59 1.0 1.00 0.02 0.02) = 0.001% HB2 LEU 50 - HA MET 46 13.55 +/- 0.90 0.850% * 0.0529% (0.48 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 58 - HA MET 46 17.39 +/- 1.36 0.405% * 0.0281% (0.25 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 2016 (0.97, 5.11, 54.49 ppm): 4 chemical-shift based assignments, quality = 0.708, support = 3.11, residual support = 22.0: QG2 VAL 43 - HA MET 46 5.37 +/- 1.02 44.638% * 66.9653% (0.84 3.29 31.78) = 63.322% kept QG2 THR 41 - HA MET 46 5.78 +/- 2.65 53.007% * 32.6552% (0.48 2.81 5.23) = 36.668% kept HG LEU 57 - HA MET 46 13.18 +/- 1.10 1.972% * 0.1980% (0.41 0.02 0.02) = 0.008% HG3 ARG+ 74 - HA MET 46 22.96 +/- 1.10 0.384% * 0.1815% (0.37 0.02 0.02) = 0.001% Distance limit 4.01 A violated in 0 structures by 0.12 A, kept. Peak 2017 (0.84, 5.11, 54.49 ppm): 11 chemical-shift based assignments, quality = 0.85, support = 6.15, residual support = 45.0: QG2 VAL 84 - HA MET 46 2.56 +/- 0.84 50.469% * 45.3705% (0.82 6.66 46.44) = 63.250% kept QG1 VAL 84 - HA MET 46 3.68 +/- 0.97 28.416% * 42.6789% (0.91 5.63 46.44) = 33.499% kept QG2 VAL 39 - HA MET 46 7.24 +/- 3.12 10.494% * 11.0797% (0.91 1.46 0.99) = 3.212% kept QD1 ILE 9 - HA MET 46 9.38 +/- 2.49 3.362% * 0.1489% (0.89 0.02 0.02) = 0.014% QG2 ILE 9 - HA MET 46 9.49 +/- 1.93 2.854% * 0.1519% (0.91 0.02 0.02) = 0.012% QG2 ILE 79 - HA MET 46 8.62 +/- 1.07 1.944% * 0.1318% (0.79 0.02 0.02) = 0.007% QD2 LEU 37 - HA MET 46 9.61 +/- 1.83 1.025% * 0.1103% (0.66 0.02 0.02) = 0.003% QD1 LEU 68 - HA MET 46 15.40 +/- 1.76 0.284% * 0.1216% (0.73 0.02 0.02) = 0.001% QD1 LEU 50 - HA MET 46 12.41 +/- 0.99 0.492% * 0.0624% (0.37 0.02 0.02) = 0.001% HG LEU 71 - HA MET 46 17.83 +/- 1.14 0.178% * 0.1103% (0.66 0.02 0.02) = 0.001% QD1 LEU 7 - HA MET 46 12.96 +/- 1.28 0.482% * 0.0338% (0.20 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 2018 (7.24, 2.01, 30.54 ppm): 4 chemical-shift based assignments, quality = 0.616, support = 7.03, residual support = 122.8: HN MET 46 - HG3 MET 46 3.66 +/- 0.81 88.134% * 99.6257% (0.62 7.03 122.83) = 99.991% kept QD PHE 16 - HB2 GLU- 19 9.22 +/- 0.59 7.232% * 0.0489% (0.11 0.02 0.02) = 0.004% HN MET 46 - HB2 GLU- 19 18.84 +/- 1.90 0.966% * 0.2750% (0.60 0.02 0.02) = 0.003% QD PHE 16 - HG3 MET 46 12.83 +/- 1.48 3.669% * 0.0504% (0.11 0.02 0.02) = 0.002% Distance limit 4.44 A violated in 0 structures by 0.03 A, kept. Peak 2019 (9.05, 2.01, 30.54 ppm): 2 chemical-shift based assignments, quality = 0.543, support = 6.22, residual support = 84.7: HN ARG+ 47 - HG3 MET 46 3.66 +/- 0.57 98.448% * 99.6892% (0.54 6.22 84.68) = 99.995% kept HN ARG+ 47 - HB2 GLU- 19 16.43 +/- 2.29 1.552% * 0.3108% (0.53 0.02 0.02) = 0.005% Distance limit 4.30 A violated in 0 structures by 0.02 A, kept. Peak 2020 (4.64, 1.64, 33.13 ppm): 7 chemical-shift based assignments, quality = 0.603, support = 6.66, residual support = 210.0: O HA ARG+ 47 - HB2 ARG+ 47 2.90 +/- 0.14 88.520% * 99.4478% (0.60 10.0 6.66 210.05) = 99.986% kept HA ASP- 15 - HB2 ARG+ 47 12.06 +/- 2.69 3.532% * 0.1537% (0.93 1.0 0.02 0.02) = 0.006% HA PRO 17 - HB2 ARG+ 47 11.67 +/- 2.18 2.074% * 0.1484% (0.90 1.0 0.02 0.02) = 0.003% HA LEU 61 - HB2 ARG+ 47 11.14 +/- 3.86 3.530% * 0.0632% (0.38 1.0 0.02 0.19) = 0.003% HA THR 42 - HB2 ARG+ 47 11.07 +/- 1.17 1.796% * 0.0932% (0.57 1.0 0.02 0.02) = 0.002% HA SER 67 - HB2 ARG+ 47 16.71 +/- 1.20 0.500% * 0.0632% (0.38 1.0 0.02 0.02) = 0.000% HA TRP 117 - HB2 ARG+ 47 57.12 +/-16.18 0.049% * 0.0304% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 2021 (1.64, 1.50, 33.13 ppm): 13 chemical-shift based assignments, quality = 0.923, support = 4.48, residual support = 209.7: O HB2 ARG+ 47 - HB3 ARG+ 47 1.75 +/- 0.00 93.924% * 95.0087% (0.92 10.0 4.49 210.05) = 99.836% kept QG2 THR 10 - HB3 ARG+ 47 6.04 +/- 1.06 3.433% * 4.2097% (0.58 1.0 1.40 0.47) = 0.162% kept HG2 LYS+ 34 - HB3 ARG+ 47 13.47 +/- 3.32 0.587% * 0.0860% (0.84 1.0 0.02 0.02) = 0.001% HD3 LYS+ 34 - HB3 ARG+ 47 12.98 +/- 2.30 0.379% * 0.0801% (0.78 1.0 0.02 0.02) = 0.000% QD LYS+ 92 - HB3 ARG+ 47 14.85 +/- 3.14 0.247% * 0.0950% (0.92 1.0 0.02 0.02) = 0.000% HB2 LEU 7 - HB3 ARG+ 47 12.31 +/- 1.65 0.351% * 0.0658% (0.64 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB3 ARG+ 47 13.39 +/- 1.39 0.240% * 0.0946% (0.92 1.0 0.02 0.02) = 0.000% QD LYS+ 99 - HB3 ARG+ 47 17.92 +/- 5.27 0.400% * 0.0296% (0.29 1.0 0.02 0.02) = 0.000% HG LEU 7 - HB3 ARG+ 47 13.57 +/- 1.91 0.247% * 0.0467% (0.45 1.0 0.02 0.02) = 0.000% HB VAL 73 - HB3 ARG+ 47 15.72 +/- 2.28 0.157% * 0.0620% (0.60 1.0 0.02 0.02) = 0.000% QD LYS+ 119 - HB3 ARG+ 47 57.41 +/-15.07 0.009% * 0.0885% (0.86 1.0 0.02 0.02) = 0.000% QD LYS+ 120 - HB3 ARG+ 47 60.34 +/-15.23 0.008% * 0.0940% (0.91 1.0 0.02 0.02) = 0.000% QB LYS+ 118 - HB3 ARG+ 47 52.85 +/-14.31 0.018% * 0.0394% (0.38 1.0 0.02 0.02) = 0.000% Distance limit 2.63 A violated in 0 structures by 0.00 A, kept. Peak 2022 (3.00, 1.35, 27.31 ppm): 6 chemical-shift based assignments, quality = 0.565, support = 7.1, residual support = 210.0: O T HD3 ARG+ 47 - HG3 ARG+ 47 2.77 +/- 0.24 89.753% * 98.5654% (0.57 10.0 10.00 7.10 210.05) = 99.989% kept T HB2 ASP- 52 - HG3 ARG+ 47 16.59 +/- 0.95 0.470% * 0.8343% (0.48 1.0 10.00 0.02 0.02) = 0.004% T HE2 LYS+ 58 - HG3 ARG+ 47 15.86 +/- 1.55 0.564% * 0.4284% (0.25 1.0 10.00 0.02 0.02) = 0.003% HB3 PHE 91 - HG3 ARG+ 47 12.24 +/- 3.77 6.800% * 0.0206% (0.12 1.0 1.00 0.02 0.02) = 0.002% HB2 TYR 100 - HG3 ARG+ 47 19.93 +/- 5.60 1.191% * 0.1006% (0.58 1.0 1.00 0.02 0.02) = 0.001% HE3 LYS+ 32 - HG3 ARG+ 47 12.87 +/- 1.88 1.222% * 0.0507% (0.29 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 2023 (3.08, 1.35, 27.31 ppm): 5 chemical-shift based assignments, quality = 0.565, support = 4.81, residual support = 210.0: O T HD2 ARG+ 47 - HG3 ARG+ 47 2.74 +/- 0.30 81.151% * 99.6812% (0.57 10.0 10.00 4.82 210.05) = 99.977% kept HB2 ASN 12 - HG3 ARG+ 47 8.19 +/- 2.08 8.437% * 0.1051% (0.60 1.0 1.00 0.02 0.02) = 0.011% HB2 PHE 91 - HG3 ARG+ 47 12.68 +/- 3.57 8.484% * 0.1017% (0.58 1.0 1.00 0.02 0.02) = 0.011% HE2 LYS+ 34 - HG3 ARG+ 47 15.06 +/- 3.82 1.744% * 0.0724% (0.41 1.0 1.00 0.02 0.02) = 0.002% HB2 TYR 107 - HG3 ARG+ 47 31.30 +/- 9.50 0.184% * 0.0395% (0.22 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 2024 (4.64, 1.35, 27.31 ppm): 6 chemical-shift based assignments, quality = 0.499, support = 7.12, residual support = 209.6: O T HA ARG+ 47 - HG3 ARG+ 47 3.26 +/- 0.41 77.471% * 98.5742% (0.50 10.0 10.00 7.14 210.05) = 99.805% kept T HA ASP- 15 - HG3 ARG+ 47 13.03 +/- 3.60 12.721% * 1.1164% (0.57 1.0 10.00 0.02 0.02) = 0.186% kept HA LEU 61 - HG3 ARG+ 47 11.08 +/- 3.88 5.507% * 0.0716% (0.36 1.0 1.00 0.02 0.19) = 0.005% HA PRO 17 - HG3 ARG+ 47 13.33 +/- 2.58 1.817% * 0.1178% (0.60 1.0 1.00 0.02 0.02) = 0.003% HA THR 42 - HG3 ARG+ 47 11.78 +/- 0.96 1.899% * 0.0485% (0.25 1.0 1.00 0.02 0.02) = 0.001% HA SER 67 - HG3 ARG+ 47 17.35 +/- 0.98 0.585% * 0.0716% (0.36 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 2025 (4.64, 3.00, 43.81 ppm): 6 chemical-shift based assignments, quality = 0.714, support = 7.38, residual support = 210.0: T HA ARG+ 47 - HD3 ARG+ 47 2.41 +/- 0.62 91.074% * 98.5742% (0.71 10.00 7.39 210.05) = 99.956% kept T HA ASP- 15 - HD3 ARG+ 47 13.98 +/- 3.09 3.157% * 1.1164% (0.81 10.00 0.02 0.02) = 0.039% HA PRO 17 - HD3 ARG+ 47 14.12 +/- 2.37 1.342% * 0.1178% (0.85 1.00 0.02 0.02) = 0.002% HA LEU 61 - HD3 ARG+ 47 11.25 +/- 4.06 2.016% * 0.0716% (0.52 1.00 0.02 0.19) = 0.002% HA THR 42 - HD3 ARG+ 47 9.90 +/- 0.72 1.979% * 0.0485% (0.35 1.00 0.02 0.02) = 0.001% HA SER 67 - HD3 ARG+ 47 17.74 +/- 1.31 0.432% * 0.0716% (0.52 1.00 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 2026 (4.78, 3.00, 43.81 ppm): 1 chemical-shift based assignment, quality = 0.19, support = 0.02, residual support = 1.61: HA GLN 49 - HD3 ARG+ 47 8.43 +/- 1.01 100.000% *100.0000% (0.19 0.02 1.61) = 100.000% kept Distance limit 4.88 A violated in 19 structures by 3.56 A, eliminated. Peak unassigned. Peak 2027 (4.64, 3.07, 43.81 ppm): 6 chemical-shift based assignments, quality = 0.714, support = 6.01, residual support = 210.0: T HA ARG+ 47 - HD2 ARG+ 47 3.21 +/- 0.90 85.633% * 98.5742% (0.71 10.00 6.01 210.05) = 99.956% kept T HA ASP- 15 - HD2 ARG+ 47 13.97 +/- 3.37 2.568% * 1.1164% (0.81 10.00 0.02 0.02) = 0.034% HA LEU 61 - HD2 ARG+ 47 11.53 +/- 4.49 6.034% * 0.0716% (0.52 1.00 0.02 0.19) = 0.005% HA PRO 17 - HD2 ARG+ 47 14.24 +/- 2.74 1.873% * 0.1178% (0.85 1.00 0.02 0.02) = 0.003% HA THR 42 - HD2 ARG+ 47 10.96 +/- 1.09 3.104% * 0.0485% (0.35 1.00 0.02 0.02) = 0.002% HA SER 67 - HD2 ARG+ 47 17.92 +/- 1.81 0.788% * 0.0716% (0.52 1.00 0.02 0.02) = 0.001% Distance limit 4.55 A violated in 0 structures by 0.01 A, kept. Peak 2028 (4.78, 3.07, 43.81 ppm): 1 chemical-shift based assignment, quality = 0.19, support = 0.02, residual support = 1.61: T HA GLN 49 - HD2 ARG+ 47 8.57 +/- 1.30 100.000% *100.0000% (0.19 10.00 0.02 1.61) = 100.000% kept Distance limit 4.54 A violated in 19 structures by 4.03 A, eliminated. Peak unassigned. Peak 2029 (1.58, 3.00, 43.81 ppm): 11 chemical-shift based assignments, quality = 0.854, support = 6.7, residual support = 209.6: O T HG2 ARG+ 47 - HD3 ARG+ 47 2.87 +/- 0.21 71.310% * 94.8819% (0.85 10.0 10.00 6.71 210.05) = 99.771% kept QG2 THR 10 - HD3 ARG+ 47 8.07 +/- 0.88 3.906% * 3.6506% (0.67 1.0 1.00 0.98 0.47) = 0.210% kept HB3 LEU 37 - HD3 ARG+ 47 12.28 +/- 3.58 14.387% * 0.0293% (0.26 1.0 1.00 0.02 0.02) = 0.006% HG3 LYS+ 34 - HD3 ARG+ 47 13.84 +/- 3.77 4.299% * 0.0876% (0.79 1.0 1.00 0.02 0.02) = 0.006% HB3 GLN 49 - HD3 ARG+ 47 8.42 +/- 0.84 3.448% * 0.0575% (0.52 1.0 1.00 0.02 1.61) = 0.003% HB2 LEU 57 - HD3 ARG+ 47 12.15 +/- 1.18 1.070% * 0.0916% (0.83 1.0 1.00 0.02 0.02) = 0.001% T QB ARG+ 115 - HD3 ARG+ 47 45.96 +/-13.33 0.054% * 0.9404% (0.85 1.0 10.00 0.02 0.02) = 0.001% QD LYS+ 58 - HD3 ARG+ 47 15.47 +/- 1.27 0.516% * 0.0947% (0.85 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 58 - HD3 ARG+ 47 15.65 +/- 1.44 0.534% * 0.0737% (0.66 1.0 1.00 0.02 0.02) = 0.001% QD LYS+ 66 - HD3 ARG+ 47 19.34 +/- 1.22 0.253% * 0.0537% (0.48 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 69 - HD3 ARG+ 47 20.15 +/- 1.16 0.223% * 0.0390% (0.35 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 2030 (1.35, 3.00, 43.81 ppm): 10 chemical-shift based assignments, quality = 0.855, support = 7.09, residual support = 209.6: O HG3 ARG+ 47 - HD3 ARG+ 47 2.77 +/- 0.24 88.364% * 95.1698% (0.85 10.0 7.10 210.05) = 99.767% kept QG2 THR 10 - HD3 ARG+ 47 8.07 +/- 0.88 4.430% * 4.3399% (0.79 1.0 0.98 0.47) = 0.228% kept HB2 LYS+ 20 - HD3 ARG+ 47 13.75 +/- 2.85 1.683% * 0.0795% (0.71 1.0 0.02 0.02) = 0.002% HB3 LEU 35 - HD3 ARG+ 47 10.37 +/- 2.10 2.567% * 0.0427% (0.38 1.0 0.02 0.02) = 0.001% HB3 LEU 7 - HD3 ARG+ 47 15.06 +/- 1.93 0.664% * 0.0879% (0.79 1.0 0.02 0.02) = 0.001% HB3 LEU 28 - HD3 ARG+ 47 15.86 +/- 2.13 0.588% * 0.0795% (0.71 1.0 0.02 0.02) = 0.001% QG LYS+ 109 - HD3 ARG+ 47 32.32 +/-10.60 0.424% * 0.0952% (0.85 1.0 0.02 0.02) = 0.000% HG LEU 28 - HD3 ARG+ 47 14.75 +/- 2.28 0.769% * 0.0463% (0.42 1.0 0.02 0.02) = 0.000% HG3 LYS+ 58 - HD3 ARG+ 47 16.25 +/- 1.10 0.470% * 0.0167% (0.15 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HD3 ARG+ 47 59.28 +/-15.00 0.041% * 0.0427% (0.38 1.0 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 2031 (0.68, 3.00, 43.81 ppm): 8 chemical-shift based assignments, quality = 0.36, support = 3.83, residual support = 41.4: QG1 VAL 82 - HD3 ARG+ 47 4.56 +/- 1.17 40.879% * 53.8917% (0.52 2.12 35.82) = 57.112% kept QD1 ILE 48 - HD3 ARG+ 47 4.85 +/- 0.75 36.623% * 45.0607% (0.15 6.13 48.94) = 42.782% kept QD1 LEU 57 - HD3 ARG+ 47 8.20 +/- 0.94 8.437% * 0.1660% (0.17 0.02 0.02) = 0.036% QD1 LEU 31 - HD3 ARG+ 47 12.16 +/- 1.71 5.245% * 0.2332% (0.24 0.02 0.02) = 0.032% QD1 ILE 79 - HD3 ARG+ 47 10.43 +/- 1.73 4.771% * 0.1660% (0.17 0.02 0.02) = 0.021% QG2 VAL 73 - HD3 ARG+ 47 14.79 +/- 2.88 1.867% * 0.1868% (0.19 0.02 0.02) = 0.009% QG2 VAL 4 - HD3 ARG+ 47 18.88 +/- 2.68 1.216% * 0.1660% (0.17 0.02 0.02) = 0.005% QG1 VAL 4 - HD3 ARG+ 47 18.48 +/- 2.30 0.962% * 0.1294% (0.13 0.02 0.02) = 0.003% Distance limit 4.54 A violated in 0 structures by 0.02 A, kept. Peak 2032 (0.83, 3.00, 43.81 ppm): 9 chemical-shift based assignments, quality = 0.575, support = 5.17, residual support = 41.0: QG2 VAL 84 - HD3 ARG+ 47 1.98 +/- 0.42 63.321% * 62.5029% (0.62 5.26 41.08) = 83.316% kept QG1 VAL 84 - HD3 ARG+ 47 3.37 +/- 0.81 24.404% * 32.2236% (0.35 4.79 41.08) = 16.554% kept QG2 VAL 39 - HD3 ARG+ 47 9.21 +/- 2.34 0.994% * 4.1831% (0.42 0.53 0.02) = 0.088% QG2 ILE 79 - HD3 ARG+ 47 8.59 +/- 1.25 3.112% * 0.2502% (0.65 0.02 0.02) = 0.016% QD2 LEU 61 - HD3 ARG+ 47 9.19 +/- 4.10 2.014% * 0.2377% (0.62 0.02 0.19) = 0.010% QD1 ILE 9 - HD3 ARG+ 47 10.08 +/- 2.79 3.678% * 0.1117% (0.29 0.02 0.02) = 0.009% QG2 ILE 9 - HD3 ARG+ 47 10.02 +/- 2.06 1.704% * 0.1468% (0.38 0.02 0.02) = 0.005% HG LEU 71 - HD3 ARG+ 47 16.40 +/- 1.35 0.177% * 0.2936% (0.77 0.02 0.02) = 0.001% QD1 LEU 68 - HD3 ARG+ 47 14.96 +/- 1.87 0.596% * 0.0505% (0.13 0.02 0.02) = 0.001% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 2033 (1.58, 3.07, 43.81 ppm): 11 chemical-shift based assignments, quality = 0.854, support = 4.69, residual support = 209.8: O T HG2 ARG+ 47 - HD2 ARG+ 47 2.60 +/- 0.28 84.792% * 96.2990% (0.85 10.0 10.00 4.69 210.05) = 99.875% kept QG2 THR 10 - HD2 ARG+ 47 8.28 +/- 1.07 3.579% * 2.2706% (0.67 1.0 1.00 0.60 0.47) = 0.099% T HG3 LYS+ 34 - HD2 ARG+ 47 14.55 +/- 3.83 1.780% * 0.8890% (0.79 1.0 10.00 0.02 0.02) = 0.019% HB3 GLN 49 - HD2 ARG+ 47 8.47 +/- 0.96 2.840% * 0.0584% (0.52 1.0 1.00 0.02 1.61) = 0.002% HB3 LEU 37 - HD2 ARG+ 47 13.37 +/- 3.43 4.605% * 0.0297% (0.26 1.0 1.00 0.02 0.02) = 0.002% HB2 LEU 57 - HD2 ARG+ 47 12.03 +/- 1.57 1.009% * 0.0929% (0.83 1.0 1.00 0.02 0.02) = 0.001% QD LYS+ 58 - HD2 ARG+ 47 15.43 +/- 1.67 0.475% * 0.0961% (0.85 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 58 - HD2 ARG+ 47 15.65 +/- 1.80 0.445% * 0.0748% (0.66 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HD2 ARG+ 47 19.41 +/- 1.71 0.224% * 0.0545% (0.48 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 69 - HD2 ARG+ 47 20.19 +/- 1.56 0.201% * 0.0396% (0.35 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 115 - HD2 ARG+ 47 46.00 +/-13.29 0.052% * 0.0954% (0.85 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 2034 (1.35, 3.07, 43.81 ppm): 10 chemical-shift based assignments, quality = 0.855, support = 4.81, residual support = 209.8: O HG3 ARG+ 47 - HD2 ARG+ 47 2.74 +/- 0.30 85.885% * 96.7963% (0.85 10.0 4.82 210.05) = 99.866% kept QG2 THR 10 - HD2 ARG+ 47 8.28 +/- 1.07 3.881% * 2.7050% (0.79 1.0 0.60 0.47) = 0.126% kept HB2 LYS+ 20 - HD2 ARG+ 47 14.16 +/- 3.39 4.376% * 0.0809% (0.71 1.0 0.02 0.02) = 0.004% HB3 LEU 35 - HD2 ARG+ 47 11.19 +/- 2.40 2.759% * 0.0434% (0.38 1.0 0.02 0.02) = 0.001% HB3 LEU 7 - HD2 ARG+ 47 15.26 +/- 2.27 0.908% * 0.0894% (0.79 1.0 0.02 0.02) = 0.001% HB3 LEU 28 - HD2 ARG+ 47 16.07 +/- 2.73 0.617% * 0.0809% (0.71 1.0 0.02 0.02) = 0.001% HG LEU 28 - HD2 ARG+ 47 14.93 +/- 2.70 0.780% * 0.0471% (0.42 1.0 0.02 0.02) = 0.000% QG LYS+ 109 - HD2 ARG+ 47 32.37 +/-10.60 0.231% * 0.0968% (0.85 1.0 0.02 0.02) = 0.000% HG3 LYS+ 58 - HD2 ARG+ 47 16.24 +/- 1.42 0.539% * 0.0170% (0.15 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HD2 ARG+ 47 59.29 +/-14.94 0.023% * 0.0434% (0.38 1.0 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 2035 (0.83, 3.07, 43.81 ppm): 9 chemical-shift based assignments, quality = 0.572, support = 4.43, residual support = 41.0: QG2 VAL 84 - HD2 ARG+ 47 2.56 +/- 0.80 52.550% * 63.2905% (0.62 4.52 41.08) = 82.030% kept QG1 VAL 84 - HD2 ARG+ 47 3.76 +/- 1.02 22.146% * 32.3585% (0.35 4.09 41.08) = 17.675% kept QG2 VAL 39 - HD2 ARG+ 47 10.18 +/- 2.41 2.289% * 3.0674% (0.42 0.33 0.02) = 0.173% kept QG2 ILE 79 - HD2 ARG+ 47 8.79 +/- 1.50 6.048% * 0.2945% (0.65 0.02 0.02) = 0.044% QD2 LEU 61 - HD2 ARG+ 47 9.47 +/- 4.25 5.274% * 0.2798% (0.62 0.02 0.19) = 0.036% QD1 ILE 9 - HD2 ARG+ 47 10.44 +/- 3.07 6.228% * 0.1314% (0.29 0.02 0.02) = 0.020% QG2 ILE 9 - HD2 ARG+ 47 10.22 +/- 2.45 4.005% * 0.1728% (0.38 0.02 0.02) = 0.017% HG LEU 71 - HD2 ARG+ 47 16.49 +/- 1.85 0.386% * 0.3456% (0.77 0.02 0.02) = 0.003% QD1 LEU 68 - HD2 ARG+ 47 15.15 +/- 2.19 1.073% * 0.0595% (0.13 0.02 0.02) = 0.002% Distance limit 3.63 A violated in 0 structures by 0.03 A, kept. Peak 2036 (0.68, 3.07, 43.81 ppm): 8 chemical-shift based assignments, quality = 0.382, support = 3.08, residual support = 40.6: QG1 VAL 82 - HD2 ARG+ 47 4.82 +/- 1.87 41.747% * 59.4435% (0.52 2.09 35.82) = 63.114% kept QD1 ILE 48 - HD2 ARG+ 47 5.24 +/- 1.26 36.717% * 39.3860% (0.15 4.80 48.94) = 36.779% kept QD1 LEU 57 - HD2 ARG+ 47 8.17 +/- 1.27 9.789% * 0.1855% (0.17 0.02 0.02) = 0.046% QD1 ILE 79 - HD2 ARG+ 47 10.59 +/- 1.95 4.670% * 0.1855% (0.17 0.02 0.02) = 0.022% QD1 LEU 31 - HD2 ARG+ 47 12.52 +/- 1.85 3.308% * 0.2606% (0.24 0.02 0.02) = 0.022% QG2 VAL 73 - HD2 ARG+ 47 14.92 +/- 2.88 1.670% * 0.2087% (0.19 0.02 0.02) = 0.009% QG2 VAL 4 - HD2 ARG+ 47 19.13 +/- 3.16 1.136% * 0.1855% (0.17 0.02 0.02) = 0.005% QG1 VAL 4 - HD2 ARG+ 47 18.76 +/- 2.79 0.964% * 0.1446% (0.13 0.02 0.02) = 0.004% Distance limit 4.15 A violated in 0 structures by 0.11 A, kept. Peak 2037 (0.82, 1.35, 27.31 ppm): 10 chemical-shift based assignments, quality = 0.246, support = 4.9, residual support = 40.9: QG2 VAL 84 - HG3 ARG+ 47 3.06 +/- 0.70 50.201% * 64.7411% (0.27 1.00 4.98 41.08) = 84.927% kept QG1 VAL 84 - HG3 ARG+ 47 4.44 +/- 1.12 21.190% * 26.3573% (0.12 1.00 4.60 41.08) = 14.594% kept QD2 LEU 61 - HG3 ARG+ 47 9.05 +/- 4.01 11.025% * 0.5482% (0.57 1.00 0.02 0.19) = 0.158% kept QG2 VAL 39 - HG3 ARG+ 47 10.28 +/- 2.27 2.420% * 2.3633% (0.15 1.00 0.33 0.02) = 0.149% kept T QD2 LEU 28 - HG3 ARG+ 47 11.39 +/- 2.14 1.597% * 1.6113% (0.17 10.00 0.02 0.02) = 0.067% T HG LEU 71 - HG3 ARG+ 47 15.82 +/- 1.36 0.504% * 3.7491% (0.39 10.00 0.02 0.02) = 0.049% QG2 ILE 79 - HG3 ARG+ 47 8.30 +/- 1.10 3.893% * 0.2821% (0.29 1.00 0.02 0.02) = 0.029% QD1 ILE 9 - HG3 ARG+ 47 9.87 +/- 2.87 5.164% * 0.0894% (0.09 1.00 0.02 0.02) = 0.012% QG2 ILE 9 - HG3 ARG+ 47 9.70 +/- 2.16 3.192% * 0.1290% (0.13 1.00 0.02 0.02) = 0.011% QD2 LEU 7 - HG3 ARG+ 47 13.48 +/- 1.41 0.813% * 0.1290% (0.13 1.00 0.02 0.02) = 0.003% Distance limit 3.05 A violated in 0 structures by 0.22 A, kept. Peak 2038 (1.37, 1.58, 27.31 ppm): 9 chemical-shift based assignments, quality = 0.269, support = 4.6, residual support = 209.5: O T HG3 ARG+ 47 - HG2 ARG+ 47 1.75 +/- 0.00 96.068% * 87.9077% (0.27 10.0 10.00 4.61 210.05) = 99.743% kept QG2 THR 10 - HG2 ARG+ 47 7.57 +/- 1.33 1.897% * 11.4025% (0.57 1.0 1.00 1.21 0.47) = 0.256% kept HG LEU 28 - HG2 ARG+ 47 14.13 +/- 3.01 0.260% * 0.1956% (0.60 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 20 - HG2 ARG+ 47 13.52 +/- 3.30 1.147% * 0.0343% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 7 - HG2 ARG+ 47 14.20 +/- 1.99 0.243% * 0.1347% (0.41 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 109 - HG2 ARG+ 47 32.38 +/-10.54 0.110% * 0.0879% (0.27 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 28 - HG2 ARG+ 47 15.40 +/- 2.82 0.184% * 0.0343% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB2 ARG+ 74 - HG2 ARG+ 47 18.91 +/- 1.41 0.081% * 0.0605% (0.18 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 119 - HG2 ARG+ 47 56.63 +/-15.05 0.009% * 0.1424% (0.43 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.50 A violated in 0 structures by 0.00 A, kept. Peak 2039 (1.58, 1.35, 27.31 ppm): 11 chemical-shift based assignments, quality = 0.597, support = 4.6, residual support = 210.0: O T HG2 ARG+ 47 - HG3 ARG+ 47 1.75 +/- 0.00 93.227% * 98.3951% (0.60 10.0 10.00 4.61 210.05) = 99.994% kept T QD LYS+ 58 - HG3 ARG+ 47 14.25 +/- 1.28 0.190% * 0.9818% (0.60 1.0 10.00 0.02 0.02) = 0.002% QG2 THR 10 - HG3 ARG+ 47 7.63 +/- 1.23 1.642% * 0.0772% (0.47 1.0 1.00 0.02 0.47) = 0.001% HB3 GLN 49 - HG3 ARG+ 47 7.10 +/- 0.87 1.647% * 0.0597% (0.36 1.0 1.00 0.02 1.61) = 0.001% HB3 LEU 37 - HG3 ARG+ 47 13.73 +/- 3.78 1.877% * 0.0304% (0.18 1.0 1.00 0.02 0.02) = 0.001% HB2 LEU 57 - HG3 ARG+ 47 10.42 +/- 1.78 0.555% * 0.0950% (0.58 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 34 - HG3 ARG+ 47 14.52 +/- 3.80 0.519% * 0.0908% (0.55 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 58 - HG3 ARG+ 47 14.45 +/- 1.22 0.180% * 0.0764% (0.46 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HG3 ARG+ 47 18.92 +/- 0.95 0.077% * 0.0557% (0.34 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 69 - HG3 ARG+ 47 19.54 +/- 0.90 0.069% * 0.0405% (0.25 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 115 - HG3 ARG+ 47 46.02 +/-13.22 0.018% * 0.0975% (0.59 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 2040 (0.83, 1.58, 27.31 ppm): 9 chemical-shift based assignments, quality = 0.397, support = 4.89, residual support = 40.9: QG2 VAL 84 - HG2 ARG+ 47 3.34 +/- 0.57 45.277% * 63.4025% (0.43 4.99 41.08) = 80.735% kept QG1 VAL 84 - HG2 ARG+ 47 4.69 +/- 0.77 20.613% * 32.6495% (0.25 4.54 41.08) = 18.927% kept QG2 VAL 39 - HG2 ARG+ 47 10.68 +/- 2.51 2.131% * 2.7833% (0.29 0.33 0.02) = 0.167% kept QD2 LEU 61 - HG2 ARG+ 47 8.93 +/- 4.51 10.104% * 0.2539% (0.43 0.02 0.19) = 0.072% QD1 ILE 9 - HG2 ARG+ 47 9.74 +/- 3.06 10.327% * 0.1193% (0.20 0.02 0.02) = 0.035% QG2 ILE 79 - HG2 ARG+ 47 8.18 +/- 1.23 4.272% * 0.2672% (0.46 0.02 0.02) = 0.032% QG2 ILE 9 - HG2 ARG+ 47 9.51 +/- 2.38 5.972% * 0.1568% (0.27 0.02 0.02) = 0.026% HG LEU 71 - HG2 ARG+ 47 15.58 +/- 1.87 0.590% * 0.3136% (0.54 0.02 0.02) = 0.005% QD1 LEU 68 - HG2 ARG+ 47 14.43 +/- 1.62 0.714% * 0.0540% (0.09 0.02 0.02) = 0.001% Distance limit 3.14 A violated in 0 structures by 0.25 A, kept. Peak 2041 (0.83, 1.50, 33.13 ppm): 10 chemical-shift based assignments, quality = 0.803, support = 4.72, residual support = 40.7: QG2 VAL 84 - HB3 ARG+ 47 3.88 +/- 0.63 34.531% * 59.8258% (0.86 4.91 41.08) = 78.242% kept QG1 VAL 84 - HB3 ARG+ 47 5.48 +/- 1.05 15.400% * 35.9167% (0.60 4.20 41.08) = 20.949% kept QG2 VAL 39 - HB3 ARG+ 47 9.59 +/- 2.70 4.439% * 3.1370% (0.68 0.33 0.02) = 0.527% kept QG2 ILE 79 - HB3 ARG+ 47 6.67 +/- 1.06 9.479% * 0.2499% (0.88 0.02 0.02) = 0.090% QD1 ILE 9 - HB3 ARG+ 47 8.31 +/- 2.94 14.284% * 0.1496% (0.53 0.02 0.02) = 0.081% QD2 LEU 61 - HB3 ARG+ 47 8.93 +/- 3.96 11.173% * 0.1286% (0.45 0.02 0.19) = 0.054% QG2 ILE 9 - HB3 ARG+ 47 8.33 +/- 1.84 5.309% * 0.1815% (0.64 0.02 0.02) = 0.036% QD2 LEU 37 - HB3 ARG+ 47 11.13 +/- 2.33 3.711% * 0.0659% (0.23 0.02 0.02) = 0.009% HG LEU 71 - HB3 ARG+ 47 14.84 +/- 1.68 0.765% * 0.2636% (0.93 0.02 0.02) = 0.008% QD1 LEU 68 - HB3 ARG+ 47 13.45 +/- 1.25 0.909% * 0.0815% (0.29 0.02 0.02) = 0.003% Distance limit 3.70 A violated in 0 structures by 0.24 A, kept. Peak 2042 (0.69, 1.50, 33.13 ppm): 6 chemical-shift based assignments, quality = 0.777, support = 4.25, residual support = 35.7: QG1 VAL 82 - HB3 ARG+ 47 4.59 +/- 0.97 51.585% * 98.9726% (0.78 4.26 35.82) = 99.802% kept QD1 LEU 57 - HB3 ARG+ 47 6.35 +/- 1.42 28.078% * 0.2089% (0.35 0.02 0.02) = 0.115% kept QD1 ILE 79 - HB3 ARG+ 47 8.45 +/- 1.58 13.638% * 0.2089% (0.35 0.02 0.02) = 0.056% QG2 VAL 73 - HB3 ARG+ 47 12.84 +/- 2.56 3.504% * 0.2288% (0.38 0.02 0.02) = 0.016% QG2 VAL 4 - HB3 ARG+ 47 17.41 +/- 2.06 1.558% * 0.2089% (0.35 0.02 0.02) = 0.006% QG1 VAL 4 - HB3 ARG+ 47 17.10 +/- 1.90 1.636% * 0.1718% (0.29 0.02 0.02) = 0.005% Distance limit 3.90 A violated in 2 structures by 0.58 A, kept. Peak 2043 (0.84, 1.64, 33.13 ppm): 11 chemical-shift based assignments, quality = 0.901, support = 4.87, residual support = 40.7: QG2 VAL 84 - HB2 ARG+ 47 3.48 +/- 0.90 37.330% * 54.5467% (0.93 1.00 5.07 41.08) = 76.457% kept QG1 VAL 84 - HB2 ARG+ 47 5.14 +/- 1.28 14.868% * 40.7230% (0.81 1.00 4.36 41.08) = 22.735% kept QG2 VAL 39 - HB2 ARG+ 47 9.32 +/- 2.91 4.300% * 3.2505% (0.86 1.00 0.33 0.02) = 0.525% kept QD1 ILE 9 - HB2 ARG+ 47 8.26 +/- 2.75 14.584% * 0.1724% (0.75 1.00 0.02 0.02) = 0.094% QG2 ILE 79 - HB2 ARG+ 47 6.80 +/- 1.31 9.208% * 0.2148% (0.93 1.00 0.02 0.02) = 0.074% QG2 ILE 9 - HB2 ARG+ 47 8.23 +/- 2.13 6.528% * 0.1931% (0.84 1.00 0.02 0.02) = 0.047% T QD1 LEU 50 - HB2 ARG+ 47 10.24 +/- 0.96 2.090% * 0.4261% (0.18 10.00 0.02 0.02) = 0.033% QD2 LEU 61 - HB2 ARG+ 47 9.32 +/- 3.65 6.884% * 0.0599% (0.26 1.00 0.02 0.19) = 0.015% QD2 LEU 37 - HB2 ARG+ 47 11.04 +/- 2.10 2.574% * 0.0965% (0.42 1.00 0.02 0.02) = 0.009% HG LEU 71 - HB2 ARG+ 47 15.37 +/- 1.67 0.806% * 0.2037% (0.88 1.00 0.02 0.02) = 0.006% QD1 LEU 68 - HB2 ARG+ 47 13.74 +/- 1.73 0.827% * 0.1133% (0.49 1.00 0.02 0.02) = 0.004% Distance limit 3.62 A violated in 0 structures by 0.24 A, kept. Peak 2044 (0.68, 1.64, 33.13 ppm): 3 chemical-shift based assignments, quality = 0.333, support = 3.5, residual support = 42.7: QD1 ILE 48 - HB2 ARG+ 47 4.75 +/- 0.64 41.634% * 58.9710% (0.32 4.26 48.94) = 52.390% kept QG1 VAL 82 - HB2 ARG+ 47 4.14 +/- 1.18 54.875% * 40.6342% (0.35 2.67 35.82) = 47.581% kept QD1 LEU 31 - HB2 ARG+ 47 11.03 +/- 1.34 3.491% * 0.3948% (0.45 0.02 0.02) = 0.029% Distance limit 3.70 A violated in 0 structures by 0.16 A, kept. Peak 2045 (1.50, 1.64, 33.13 ppm): 8 chemical-shift based assignments, quality = 0.93, support = 4.48, residual support = 209.5: O T HB3 ARG+ 47 - HB2 ARG+ 47 1.75 +/- 0.00 87.854% * 94.8884% (0.93 10.0 10.00 4.49 210.05) = 99.755% kept QG2 THR 10 - HB2 ARG+ 47 6.05 +/- 1.07 4.150% * 4.7646% (0.89 1.0 1.00 1.05 0.47) = 0.237% kept HG12 ILE 9 - HB2 ARG+ 47 10.27 +/- 3.34 6.441% * 0.0918% (0.90 1.0 1.00 0.02 0.02) = 0.007% QG LYS+ 33 - HB2 ARG+ 47 12.13 +/- 1.42 0.305% * 0.0918% (0.90 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 32 - HB2 ARG+ 47 10.85 +/- 1.96 0.511% * 0.0538% (0.53 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 21 - HB2 ARG+ 47 17.12 +/- 3.44 0.274% * 0.0463% (0.45 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 21 - HB2 ARG+ 47 15.59 +/- 2.82 0.265% * 0.0324% (0.32 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB2 ARG+ 47 13.97 +/- 1.62 0.200% * 0.0309% (0.30 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.55 A violated in 0 structures by 0.00 A, kept. Peak 2046 (2.99, 1.64, 33.13 ppm): 6 chemical-shift based assignments, quality = 0.924, support = 5.7, residual support = 210.0: O HD3 ARG+ 47 - HB2 ARG+ 47 3.19 +/- 0.40 88.708% * 99.6864% (0.92 10.0 5.70 210.05) = 99.993% kept HB3 PHE 91 - HB2 ARG+ 47 12.24 +/- 3.30 5.701% * 0.0413% (0.38 1.0 0.02 0.02) = 0.003% HE3 LYS+ 32 - HB2 ARG+ 47 12.32 +/- 1.90 2.307% * 0.0769% (0.71 1.0 0.02 0.02) = 0.002% HB2 TYR 100 - HB2 ARG+ 47 20.48 +/- 5.23 1.349% * 0.0769% (0.71 1.0 0.02 0.02) = 0.001% HB2 ASP- 52 - HB2 ARG+ 47 15.74 +/- 1.24 0.933% * 0.0986% (0.91 1.0 0.02 0.02) = 0.001% HE2 LYS+ 58 - HB2 ARG+ 47 15.44 +/- 1.56 1.001% * 0.0199% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 2047 (3.03, 1.64, 33.13 ppm): 3 chemical-shift based assignments, quality = 0.613, support = 0.02, residual support = 0.02: HE2 LYS+ 58 - HB2 ARG+ 47 15.44 +/- 1.56 54.292% * 60.1388% (0.71 0.02 0.02) = 79.615% kept HB2 TYR 100 - HB2 ARG+ 47 20.48 +/- 5.23 31.459% * 15.5731% (0.18 0.02 0.02) = 11.946% kept HB2 TYR 107 - HB2 ARG+ 47 31.56 +/- 9.87 14.249% * 24.2881% (0.29 0.02 0.02) = 8.439% kept Distance limit 4.29 A violated in 20 structures by 10.02 A, eliminated. Peak unassigned. Peak 2048 (2.99, 1.50, 33.13 ppm): 5 chemical-shift based assignments, quality = 0.808, support = 7.06, residual support = 210.0: O HD3 ARG+ 47 - HB3 ARG+ 47 3.41 +/- 0.44 87.075% * 99.6440% (0.81 10.0 7.06 210.05) = 99.987% kept HB3 PHE 91 - HB3 ARG+ 47 12.47 +/- 3.48 7.454% * 0.0743% (0.60 1.0 0.02 0.02) = 0.006% HE3 LYS+ 32 - HB3 ARG+ 47 12.02 +/- 2.18 3.303% * 0.1087% (0.88 1.0 0.02 0.02) = 0.004% HB2 ASP- 52 - HB3 ARG+ 47 15.25 +/- 0.92 1.129% * 0.1126% (0.91 1.0 0.02 0.02) = 0.001% HB2 TYR 100 - HB3 ARG+ 47 20.41 +/- 5.18 1.038% * 0.0604% (0.49 1.0 0.02 0.02) = 0.001% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 2049 (3.07, 1.50, 33.13 ppm): 5 chemical-shift based assignments, quality = 0.93, support = 5.8, residual support = 210.0: O HD2 ARG+ 47 - HB3 ARG+ 47 3.64 +/- 0.33 73.518% * 99.6613% (0.93 10.0 5.80 210.05) = 99.967% kept HB2 ASN 12 - HB3 ARG+ 47 7.67 +/- 2.25 16.253% * 0.0896% (0.84 1.0 0.02 0.02) = 0.020% HB2 PHE 91 - HB3 ARG+ 47 12.98 +/- 3.37 5.577% * 0.0990% (0.92 1.0 0.02 0.02) = 0.008% HE2 LYS+ 34 - HB3 ARG+ 47 13.76 +/- 3.34 4.176% * 0.0896% (0.84 1.0 0.02 0.02) = 0.005% HB2 TYR 107 - HB3 ARG+ 47 31.48 +/- 9.70 0.475% * 0.0606% (0.57 1.0 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 2050 (2.98, 1.58, 27.31 ppm): 6 chemical-shift based assignments, quality = 0.386, support = 6.71, residual support = 210.0: O T HD3 ARG+ 47 - HG2 ARG+ 47 2.87 +/- 0.21 91.653% * 98.3692% (0.39 10.0 10.00 6.71 210.05) = 99.982% kept T HB2 ASP- 52 - HG2 ARG+ 47 16.45 +/- 1.29 0.537% * 1.2701% (0.50 1.0 10.00 0.02 0.02) = 0.008% HB3 PHE 91 - HG2 ARG+ 47 12.49 +/- 4.02 4.887% * 0.1319% (0.52 1.0 1.00 0.02 0.02) = 0.007% HE3 LYS+ 32 - HG2 ARG+ 47 12.56 +/- 2.49 1.663% * 0.1517% (0.60 1.0 1.00 0.02 0.02) = 0.003% HB2 TYR 100 - HG2 ARG+ 47 20.26 +/- 5.27 0.662% * 0.0469% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 55 - HG2 ARG+ 47 16.36 +/- 2.02 0.599% * 0.0301% (0.12 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 2051 (3.06, 1.58, 27.31 ppm): 5 chemical-shift based assignments, quality = 0.386, support = 4.69, residual support = 210.0: O T HD2 ARG+ 47 - HG2 ARG+ 47 2.60 +/- 0.28 88.937% * 99.5488% (0.39 10.0 10.00 4.69 210.05) = 99.990% kept HB2 ASN 12 - HG2 ARG+ 47 8.50 +/- 2.48 7.003% * 0.0633% (0.25 1.0 1.00 0.02 0.02) = 0.005% HB2 PHE 91 - HG2 ARG+ 47 12.92 +/- 3.81 2.635% * 0.0933% (0.36 1.0 1.00 0.02 0.02) = 0.003% HE2 LYS+ 34 - HG2 ARG+ 47 14.88 +/- 3.53 1.156% * 0.1421% (0.55 1.0 1.00 0.02 0.02) = 0.002% HB2 TYR 107 - HG2 ARG+ 47 31.30 +/- 9.70 0.270% * 0.1525% (0.59 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 2052 (4.63, 1.58, 27.31 ppm): 7 chemical-shift based assignments, quality = 0.363, support = 6.96, residual support = 209.5: O T HA ARG+ 47 - HG2 ARG+ 47 3.15 +/- 0.64 78.066% * 97.9738% (0.36 10.0 10.00 6.98 210.05) = 99.748% kept T HA ASP- 15 - HG2 ARG+ 47 13.36 +/- 3.49 11.407% * 1.6117% (0.60 1.0 10.00 0.02 0.02) = 0.240% kept HA PRO 17 - HG2 ARG+ 47 13.42 +/- 2.54 2.362% * 0.1528% (0.57 1.0 1.00 0.02 0.02) = 0.005% HA LEU 61 - HG2 ARG+ 47 10.85 +/- 4.73 5.800% * 0.0606% (0.22 1.0 1.00 0.02 0.19) = 0.005% HA THR 42 - HG2 ARG+ 47 11.79 +/- 1.03 1.730% * 0.1045% (0.39 1.0 1.00 0.02 0.02) = 0.002% HA SER 67 - HG2 ARG+ 47 17.10 +/- 1.45 0.601% * 0.0606% (0.22 1.0 1.00 0.02 0.02) = 0.000% HA TRP 117 - HG2 ARG+ 47 56.71 +/-16.16 0.034% * 0.0360% (0.13 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.02 A, kept. Peak 2053 (4.64, 1.50, 33.13 ppm): 6 chemical-shift based assignments, quality = 0.778, support = 7.15, residual support = 209.9: O T HA ARG+ 47 - HB3 ARG+ 47 2.75 +/- 0.21 88.795% * 98.5742% (0.78 10.0 10.00 7.16 210.05) = 99.947% kept T HA ASP- 15 - HB3 ARG+ 47 12.35 +/- 2.74 3.590% * 1.1164% (0.88 1.0 10.00 0.02 0.02) = 0.046% HA LEU 61 - HB3 ARG+ 47 10.57 +/- 4.04 3.557% * 0.0716% (0.57 1.0 1.00 0.02 0.19) = 0.003% HA PRO 17 - HB3 ARG+ 47 11.78 +/- 2.40 2.054% * 0.1178% (0.93 1.0 1.00 0.02 0.02) = 0.003% HA THR 42 - HB3 ARG+ 47 11.23 +/- 1.09 1.523% * 0.0485% (0.38 1.0 1.00 0.02 0.02) = 0.001% HA SER 67 - HB3 ARG+ 47 16.23 +/- 1.33 0.481% * 0.0716% (0.57 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 2054 (9.07, 1.64, 33.13 ppm): 1 chemical-shift based assignment, quality = 0.677, support = 6.74, residual support = 210.1: O HN ARG+ 47 - HB2 ARG+ 47 2.66 +/- 0.54 100.000% *100.0000% (0.68 10.0 6.74 210.05) = 100.000% kept Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 2055 (9.06, 1.50, 33.13 ppm): 1 chemical-shift based assignment, quality = 0.932, support = 7.21, residual support = 210.1: O HN ARG+ 47 - HB3 ARG+ 47 3.17 +/- 0.43 100.000% *100.0000% (0.93 10.0 7.21 210.05) = 100.000% kept Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 2056 (9.07, 1.58, 27.31 ppm): 1 chemical-shift based assignment, quality = 0.434, support = 7.41, residual support = 210.1: HN ARG+ 47 - HG2 ARG+ 47 4.11 +/- 0.54 100.000% *100.0000% (0.43 7.41 210.05) = 100.000% kept Distance limit 4.28 A violated in 0 structures by 0.15 A, kept. Peak 2057 (9.09, 1.35, 27.31 ppm): 1 chemical-shift based assignment, quality = 0.386, support = 6.93, residual support = 48.9: HN ILE 48 - HG3 ARG+ 47 4.66 +/- 0.33 100.000% *100.0000% (0.39 6.93 48.94) = 100.000% kept Distance limit 4.15 A violated in 0 structures by 0.52 A, kept. Peak 2058 (9.48, 1.58, 27.31 ppm): 2 chemical-shift based assignments, quality = 0.47, support = 0.02, residual support = 0.295: HN THR 10 - HG2 ARG+ 47 9.99 +/- 2.16 59.728% * 51.1665% (0.48 0.02 0.47) = 60.845% kept HN LYS+ 58 - HG2 ARG+ 47 12.24 +/- 1.56 40.272% * 48.8335% (0.46 0.02 0.02) = 39.155% kept Distance limit 4.60 A violated in 19 structures by 4.55 A, eliminated. Peak unassigned. Peak 2059 (8.38, 1.58, 27.31 ppm): 6 chemical-shift based assignments, quality = 0.448, support = 0.02, residual support = 0.02: HN LEU 50 - HG2 ARG+ 47 9.42 +/- 1.13 34.842% * 25.6541% (0.55 0.02 0.02) = 54.049% kept HN THR 11 - HG2 ARG+ 47 8.74 +/- 1.80 40.767% * 8.5776% (0.18 0.02 0.02) = 21.145% kept HN ASP- 104 - HG2 ARG+ 47 26.08 +/- 6.90 10.175% * 23.2128% (0.50 0.02 0.02) = 14.281% kept HN VAL 4 - HG2 ARG+ 47 22.88 +/- 2.47 2.939% * 27.7908% (0.60 0.02 0.02) = 4.938% kept HN GLU- 98 - HG2 ARG+ 47 19.46 +/- 5.09 9.455% * 8.5776% (0.18 0.02 0.02) = 4.904% kept HN ARG+ 110 - HG2 ARG+ 47 37.70 +/-11.66 1.823% * 6.1872% (0.13 0.02 0.02) = 0.682% kept Distance limit 4.85 A violated in 16 structures by 2.63 A, eliminated. Peak unassigned. Peak 2060 (8.25, 1.58, 27.31 ppm): 4 chemical-shift based assignments, quality = 0.55, support = 0.02, residual support = 0.02: HN ASP- 90 - HG2 ARG+ 47 11.00 +/- 3.19 52.755% * 30.7695% (0.60 0.02 0.02) = 58.592% kept HN ASP- 52 - HG2 ARG+ 47 14.73 +/- 0.97 27.148% * 24.6383% (0.48 0.02 0.02) = 24.143% kept HN ASP- 70 - HG2 ARG+ 47 19.38 +/- 1.54 12.522% * 28.4038% (0.55 0.02 0.02) = 12.838% kept HN THR 111 - HG2 ARG+ 47 39.85 +/-12.67 7.576% * 16.1885% (0.31 0.02 0.02) = 4.427% kept Distance limit 4.88 A violated in 19 structures by 5.33 A, eliminated. Peak unassigned. Peak 2061 (6.86, 1.58, 27.31 ppm): 2 chemical-shift based assignments, quality = 0.415, support = 0.02, residual support = 0.02: QE TYR 77 - HG2 ARG+ 47 15.28 +/- 1.39 61.709% * 43.0999% (0.36 0.02 0.02) = 54.970% kept HE22 GLN 56 - HG2 ARG+ 47 18.11 +/- 1.45 38.291% * 56.9001% (0.48 0.02 0.02) = 45.030% kept Distance limit 4.48 A violated in 20 structures by 9.94 A, eliminated. Peak unassigned. Peak 2062 (1.08, 0.64, 52.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2063 (1.82, 0.64, 52.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2064 (2.00, 0.64, 52.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2065 (2.63, 0.64, 52.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2066 (2.99, 0.64, 52.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2067 (3.61, 0.64, 52.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2068 (4.95, 0.64, 52.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2069 (1.30, 1.19, 26.66 ppm): 22 chemical-shift based assignments, quality = 0.745, support = 3.0, residual support = 137.2: O T HG12 ILE 48 - HG13 ILE 48 1.75 +/- 0.00 89.393% * 92.2909% (0.75 10.0 10.00 3.00 137.36) = 99.849% kept QG2 THR 10 - HG13 ILE 48 7.40 +/- 1.35 1.777% * 6.8761% (0.61 1.0 1.00 1.81 1.22) = 0.148% kept HB3 LEU 31 - HG13 ILE 48 9.47 +/- 1.63 0.918% * 0.0565% (0.46 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 20 - HG13 ILE 48 9.85 +/- 2.69 1.619% * 0.0287% (0.23 1.0 1.00 0.02 0.02) = 0.001% HG13 ILE 79 - HG13 ILE 48 9.71 +/- 2.10 1.710% * 0.0259% (0.21 1.0 1.00 0.02 0.02) = 0.001% QG LYS+ 21 - HG13 ILE 48 13.96 +/- 2.76 0.370% * 0.0712% (0.57 1.0 1.00 0.02 1.63) = 0.000% HB3 LYS+ 21 - HG13 ILE 48 14.78 +/- 3.12 0.317% * 0.0808% (0.65 1.0 1.00 0.02 1.63) = 0.000% T HG12 ILE 48 - HG2 ARG+ 74 18.42 +/- 1.99 0.088% * 0.2652% (0.21 1.0 10.00 0.02 0.02) = 0.000% QG LYS+ 92 - HG13 ILE 48 16.98 +/- 2.99 0.147% * 0.0913% (0.74 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 21 - HG2 ARG+ 74 11.55 +/- 1.31 0.361% * 0.0204% (0.17 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 58 - HG2 ARG+ 74 8.51 +/- 1.28 1.005% * 0.0067% (0.05 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HG2 ARG+ 74 12.62 +/- 1.54 0.279% * 0.0219% (0.18 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 58 - HG13 ILE 48 13.14 +/- 1.18 0.244% * 0.0232% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HG2 ARG+ 74 12.62 +/- 1.65 0.303% * 0.0162% (0.13 1.0 1.00 0.02 0.02) = 0.000% HG13 ILE 79 - HG2 ARG+ 74 10.50 +/- 2.38 0.657% * 0.0074% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 21 - HG2 ARG+ 74 13.65 +/- 1.25 0.205% * 0.0232% (0.19 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 99 - HG13 ILE 48 19.83 +/- 5.15 0.125% * 0.0259% (0.21 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 99 - HG2 ARG+ 74 25.65 +/- 8.67 0.195% * 0.0074% (0.06 1.0 1.00 0.02 0.02) = 0.000% QB ALA 116 - HG13 ILE 48 45.70 +/-13.94 0.065% * 0.0207% (0.17 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 92 - HG2 ARG+ 74 24.99 +/- 4.56 0.047% * 0.0262% (0.21 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 20 - HG2 ARG+ 74 15.39 +/- 1.61 0.146% * 0.0083% (0.07 1.0 1.00 0.02 0.02) = 0.000% QB ALA 116 - HG2 ARG+ 74 49.18 +/-16.55 0.031% * 0.0060% (0.05 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 2070 (2.16, 1.19, 26.66 ppm): 18 chemical-shift based assignments, quality = 0.711, support = 4.89, residual support = 137.3: O T HB ILE 48 - HG13 ILE 48 2.52 +/- 0.23 70.867% * 99.6518% (0.71 10.0 10.00 4.90 137.36) = 99.982% kept HB2 GLU- 36 - HG13 ILE 48 6.40 +/- 2.85 14.147% * 0.0805% (0.57 1.0 1.00 0.02 0.02) = 0.016% HB2 LEU 68 - HG2 ARG+ 74 7.40 +/- 1.28 5.758% * 0.0067% (0.05 1.0 1.00 0.02 0.02) = 0.001% QG GLU- 89 - HG13 ILE 48 12.01 +/- 2.21 1.176% * 0.0163% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 68 - HG13 ILE 48 13.34 +/- 1.70 0.669% * 0.0235% (0.17 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 19 - HG13 ILE 48 16.72 +/- 3.74 0.633% * 0.0235% (0.17 1.0 1.00 0.02 0.02) = 0.000% HG LEU 68 - HG2 ARG+ 74 8.69 +/- 1.29 2.522% * 0.0047% (0.03 1.0 1.00 0.02 0.02) = 0.000% HG LEU 68 - HG13 ILE 48 13.04 +/- 1.88 0.647% * 0.0163% (0.12 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 98 - HG13 ILE 48 19.94 +/- 5.13 0.255% * 0.0395% (0.28 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 101 - HG13 ILE 48 21.73 +/- 5.67 0.267% * 0.0325% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB2 MET 26 - HG13 ILE 48 14.31 +/- 1.87 0.510% * 0.0163% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB ILE 48 - HG2 ARG+ 74 17.18 +/- 1.66 0.252% * 0.0286% (0.20 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 101 - HG2 ARG+ 74 27.03 +/- 9.65 0.613% * 0.0093% (0.07 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 19 - HG2 ARG+ 74 14.90 +/- 2.43 0.475% * 0.0067% (0.05 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 98 - HG2 ARG+ 74 25.93 +/- 8.24 0.281% * 0.0114% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 36 - HG2 ARG+ 74 21.28 +/- 1.88 0.135% * 0.0231% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB2 MET 26 - HG2 ARG+ 74 13.09 +/- 1.48 0.659% * 0.0047% (0.03 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 89 - HG2 ARG+ 74 21.55 +/- 2.42 0.135% * 0.0047% (0.03 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 2071 (4.94, 1.19, 26.66 ppm): 6 chemical-shift based assignments, quality = 0.516, support = 5.3, residual support = 137.3: O T HA ILE 48 - HG13 ILE 48 3.50 +/- 0.46 85.794% * 99.5008% (0.52 10.0 10.00 5.30 137.36) = 99.988% kept HA GLU- 19 - HG13 ILE 48 14.39 +/- 3.59 4.277% * 0.1210% (0.63 1.0 1.00 0.02 0.02) = 0.006% T HA ILE 48 - HG2 ARG+ 74 16.64 +/- 1.29 0.985% * 0.2859% (0.15 1.0 10.00 0.02 0.02) = 0.003% HA ASP- 6 - HG13 ILE 48 15.18 +/- 2.85 2.750% * 0.0447% (0.23 1.0 1.00 0.02 0.02) = 0.001% HA GLU- 19 - HG2 ARG+ 74 13.54 +/- 1.87 1.877% * 0.0348% (0.18 1.0 1.00 0.02 0.02) = 0.001% HA ASP- 6 - HG2 ARG+ 74 10.01 +/- 1.06 4.317% * 0.0128% (0.07 1.0 1.00 0.02 0.02) = 0.001% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 2072 (1.19, 1.30, 26.66 ppm): 7 chemical-shift based assignments, quality = 0.75, support = 3.0, residual support = 137.4: O T HG13 ILE 48 - HG12 ILE 48 1.75 +/- 0.00 95.823% * 99.5114% (0.75 10.0 10.00 3.00 137.36) = 99.997% kept QG2 THR 42 - HG12 ILE 48 7.95 +/- 1.83 1.632% * 0.0921% (0.69 1.0 1.00 0.02 0.02) = 0.002% QG2 THR 10 - HG12 ILE 48 7.42 +/- 1.45 1.933% * 0.0501% (0.38 1.0 1.00 0.02 1.22) = 0.001% T HG2 ARG+ 74 - HG12 ILE 48 18.42 +/- 1.99 0.094% * 0.1974% (0.15 1.0 10.00 0.02 0.02) = 0.000% HB3 LEU 57 - HG12 ILE 48 11.52 +/- 1.29 0.387% * 0.0374% (0.28 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 118 - HG12 ILE 48 54.31 +/-15.89 0.041% * 0.0894% (0.67 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 111 - HG12 ILE 48 34.26 +/-12.01 0.092% * 0.0222% (0.17 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 2073 (2.16, 1.30, 26.66 ppm): 9 chemical-shift based assignments, quality = 0.711, support = 4.89, residual support = 137.3: O T HB ILE 48 - HG12 ILE 48 2.55 +/- 0.27 72.463% * 99.7515% (0.71 10.0 10.00 4.90 137.36) = 99.974% kept HB2 GLU- 36 - HG12 ILE 48 6.26 +/- 2.83 22.195% * 0.0806% (0.57 1.0 1.00 0.02 0.02) = 0.025% HG LEU 68 - HG12 ILE 48 12.89 +/- 2.24 1.279% * 0.0163% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 68 - HG12 ILE 48 13.21 +/- 1.78 0.833% * 0.0235% (0.17 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 19 - HG12 ILE 48 16.65 +/- 3.70 0.773% * 0.0235% (0.17 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 89 - HG12 ILE 48 12.18 +/- 2.05 0.968% * 0.0163% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB2 MET 26 - HG12 ILE 48 14.15 +/- 2.28 0.838% * 0.0163% (0.12 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 101 - HG12 ILE 48 21.83 +/- 5.94 0.377% * 0.0325% (0.23 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 98 - HG12 ILE 48 20.11 +/- 5.37 0.274% * 0.0396% (0.28 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 2074 (4.94, 1.30, 26.66 ppm): 3 chemical-shift based assignments, quality = 0.652, support = 5.3, residual support = 137.3: O T HA ILE 48 - HG12 ILE 48 3.58 +/- 0.50 89.584% * 99.8329% (0.65 10.0 10.00 5.30 137.36) = 99.988% kept HA GLU- 19 - HG12 ILE 48 14.35 +/- 3.57 8.261% * 0.1111% (0.73 1.0 1.00 0.02 0.02) = 0.010% HA ASP- 6 - HG12 ILE 48 15.10 +/- 2.60 2.155% * 0.0560% (0.37 1.0 1.00 0.02 0.02) = 0.001% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 2075 (1.55, 0.74, 59.99 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2076 (1.78, 0.74, 59.99 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2077 (1.78, 2.16, 38.31 ppm): 8 chemical-shift based assignments, quality = 0.436, support = 0.855, residual support = 10.4: HB2 LEU 61 - HB ILE 48 6.35 +/- 4.11 36.890% * 52.8875% (0.52 1.00 0.75 13.64) = 73.995% kept QG2 THR 10 - HB ILE 48 6.84 +/- 1.65 24.069% * 26.2038% (0.16 1.00 1.25 1.22) = 23.920% kept HD2 LYS+ 20 - HB ILE 48 11.39 +/- 2.93 13.154% * 1.6295% (0.61 1.00 0.02 0.02) = 0.813% kept T QB GLU- 3 - HB ILE 48 17.09 +/- 1.33 1.220% * 16.2949% (0.61 10.00 0.02 0.02) = 0.754% kept HB3 LYS+ 58 - HB ILE 48 10.99 +/- 1.45 7.890% * 0.7730% (0.29 1.00 0.02 0.02) = 0.231% kept QD1 LEU 71 - HB ILE 48 8.96 +/- 2.00 14.220% * 0.2957% (0.11 1.00 0.02 0.02) = 0.159% kept HB3 LYS+ 66 - HB ILE 48 14.68 +/- 2.18 1.929% * 1.6550% (0.62 1.00 0.02 0.02) = 0.121% kept QB LYS+ 109 - HB ILE 48 32.47 +/-11.43 0.629% * 0.2605% (0.10 1.00 0.02 0.02) = 0.006% Distance limit 3.77 A violated in 4 structures by 0.79 A, kept. Peak 2078 (4.94, 2.16, 38.31 ppm): 3 chemical-shift based assignments, quality = 0.544, support = 5.44, residual support = 137.3: O T HA ILE 48 - HB ILE 48 2.85 +/- 0.20 95.079% * 98.8448% (0.54 10.0 10.00 5.44 137.36) = 99.952% kept T HA GLU- 19 - HB ILE 48 13.83 +/- 3.44 4.041% * 1.0997% (0.61 1.0 10.00 0.02 0.02) = 0.047% HA ASP- 6 - HB ILE 48 14.45 +/- 2.05 0.880% * 0.0555% (0.31 1.0 1.00 0.02 0.02) = 0.001% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 2079 (5.23, 0.74, 59.99 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2080 (5.24, 0.64, 52.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2081 (8.62, 0.64, 52.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2082 (8.71, 0.64, 52.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2083 (9.10, 0.64, 52.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2084 (9.38, 0.64, 52.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2085 (9.10, 1.19, 26.66 ppm): 2 chemical-shift based assignments, quality = 0.711, support = 6.96, residual support = 137.4: HN ILE 48 - HG13 ILE 48 3.12 +/- 1.06 99.076% * 99.9176% (0.71 6.96 137.36) = 99.999% kept HN ILE 48 - HG2 ARG+ 74 18.68 +/- 1.28 0.924% * 0.0824% (0.20 0.02 0.02) = 0.001% Distance limit 4.36 A violated in 0 structures by 0.06 A, kept. Peak 2086 (9.10, 1.30, 26.66 ppm): 1 chemical-shift based assignment, quality = 0.575, support = 6.96, residual support = 137.4: HN ILE 48 - HG12 ILE 48 3.30 +/- 0.79 100.000% *100.0000% (0.57 6.96 137.36) = 100.000% kept Distance limit 4.23 A violated in 0 structures by 0.04 A, kept. Peak 2087 (8.61, 0.74, 59.99 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2088 (9.09, 0.74, 59.99 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2089 (9.23, 0.74, 59.99 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2090 (9.39, 0.74, 59.99 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2091 (8.61, 2.16, 38.31 ppm): 5 chemical-shift based assignments, quality = 0.604, support = 2.56, residual support = 11.9: HN LEU 61 - HB ILE 48 5.39 +/- 3.80 54.102% * 46.5508% (0.63 2.35 13.64) = 64.954% kept HN VAL 82 - HB ILE 48 7.33 +/- 0.91 25.764% * 52.6113% (0.56 2.96 8.62) = 34.959% kept HN GLU- 19 - HB ILE 48 14.53 +/- 3.43 15.091% * 0.1102% (0.17 0.02 0.02) = 0.043% HN LEU 57 - HB ILE 48 12.10 +/- 1.01 4.551% * 0.3312% (0.52 0.02 0.02) = 0.039% HN MET 1 - HB ILE 48 24.69 +/- 1.52 0.491% * 0.3965% (0.63 0.02 0.02) = 0.005% Distance limit 4.49 A violated in 3 structures by 0.44 A, kept. Peak 2092 (9.11, 2.16, 38.31 ppm): 2 chemical-shift based assignments, quality = 0.626, support = 7.2, residual support = 137.4: O HN ILE 48 - HB ILE 48 2.93 +/- 0.43 91.924% * 99.9777% (0.63 10.0 7.20 137.36) = 99.998% kept HN ILE 9 - HB ILE 48 11.24 +/- 2.42 8.076% * 0.0223% (0.14 1.0 0.02 0.02) = 0.002% Distance limit 3.45 A violated in 0 structures by 0.01 A, kept. Peak 2093 (9.37, 4.95, 58.05 ppm): 2 chemical-shift based assignments, quality = 0.547, support = 5.4, residual support = 39.8: O HN GLN 49 - HA ILE 48 2.25 +/- 0.06 99.214% * 99.9274% (0.55 10.0 5.40 39.80) = 99.999% kept HN ASN 29 - HA ILE 48 11.95 +/- 1.71 0.786% * 0.0726% (0.40 1.0 0.02 0.02) = 0.001% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 2094 (1.60, 2.04, 34.75 ppm): 11 chemical-shift based assignments, quality = 0.987, support = 7.2, residual support = 174.6: O T HB3 GLN 49 - HG3 GLN 49 2.73 +/- 0.24 57.993% * 87.7534% (0.99 10.0 10.00 7.28 176.98) = 98.577% kept QG2 THR 10 - HG3 GLN 49 6.43 +/- 1.21 7.028% * 6.2107% (0.74 1.0 1.00 1.90 2.36) = 0.845% kept HB2 LEU 57 - HG3 GLN 49 5.95 +/- 0.87 8.253% * 2.2806% (0.69 1.0 1.00 0.75 43.23) = 0.365% kept HB3 LYS+ 58 - HG3 GLN 49 9.24 +/- 1.23 1.985% * 3.1043% (0.86 1.0 1.00 0.81 0.02) = 0.119% kept HG2 ARG+ 47 - HG3 GLN 49 5.91 +/- 1.90 12.411% * 0.3370% (0.53 1.0 1.00 0.14 1.61) = 0.081% HB3 LEU 37 - HG3 GLN 49 12.99 +/- 4.42 5.336% * 0.0817% (0.92 1.0 1.00 0.02 0.02) = 0.008% HG3 LYS+ 34 - HG3 GLN 49 12.29 +/- 3.76 4.159% * 0.0273% (0.31 1.0 1.00 0.02 0.02) = 0.002% QD LYS+ 58 - HG3 GLN 49 9.65 +/- 1.09 1.563% * 0.0431% (0.49 1.0 1.00 0.02 0.02) = 0.001% QD LYS+ 66 - HG3 GLN 49 14.96 +/- 1.23 0.407% * 0.0883% (1.00 1.0 1.00 0.02 0.02) = 0.001% HB VAL 73 - HG3 GLN 49 12.55 +/- 1.81 0.806% * 0.0197% (0.22 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 115 - HG3 GLN 49 46.61 +/-13.71 0.060% * 0.0537% (0.61 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 2095 (1.60, 2.22, 34.75 ppm): 13 chemical-shift based assignments, quality = 0.864, support = 7.02, residual support = 174.2: O HB3 GLN 49 - HG2 GLN 49 2.79 +/- 0.28 50.119% * 87.5733% (0.87 10.0 7.12 176.98) = 98.333% kept QG2 THR 10 - HG2 GLN 49 6.06 +/- 1.19 7.575% * 6.6656% (0.72 1.0 1.83 2.36) = 1.131% kept HB2 LEU 57 - HG2 GLN 49 5.99 +/- 1.20 8.495% * 1.6973% (0.45 1.0 0.75 43.23) = 0.323% kept HB3 LYS+ 58 - HG2 GLN 49 9.66 +/- 1.58 1.706% * 3.4787% (0.89 1.0 0.78 0.02) = 0.133% kept HG2 ARG+ 47 - HG2 GLN 49 5.70 +/- 1.58 12.292% * 0.2254% (0.31 1.0 0.14 1.61) = 0.062% HB3 LEU 37 - HG2 GLN 49 13.45 +/- 4.37 4.478% * 0.1010% (1.00 1.0 0.02 0.02) = 0.010% HG3 LYS+ 34 - HG2 GLN 49 12.60 +/- 3.95 7.377% * 0.0156% (0.15 1.0 0.02 0.02) = 0.003% HG2 LYS+ 34 - HG2 GLN 49 12.91 +/- 4.01 4.316% * 0.0200% (0.20 1.0 0.02 0.02) = 0.002% QD LYS+ 58 - HG2 GLN 49 9.81 +/- 1.14 1.408% * 0.0281% (0.28 1.0 0.02 0.02) = 0.001% HD3 LYS+ 34 - HG2 GLN 49 12.77 +/- 3.03 1.280% * 0.0252% (0.25 1.0 0.02 0.02) = 0.001% QD LYS+ 66 - HG2 GLN 49 15.65 +/- 1.32 0.318% * 0.0905% (0.90 1.0 0.02 0.02) = 0.001% HB VAL 73 - HG2 GLN 49 12.91 +/- 2.01 0.591% * 0.0415% (0.41 1.0 0.02 0.02) = 0.001% QB ARG+ 115 - HG2 GLN 49 46.49 +/-13.48 0.043% * 0.0379% (0.38 1.0 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 2096 (2.04, 2.22, 34.75 ppm): 13 chemical-shift based assignments, quality = 0.991, support = 7.12, residual support = 177.0: O HG3 GLN 49 - HG2 GLN 49 1.75 +/- 0.00 90.936% * 99.3615% (0.99 10.0 7.12 176.98) = 99.996% kept HG3 GLU- 60 - HG2 GLN 49 6.76 +/- 1.97 2.967% * 0.0342% (0.34 1.0 0.02 6.26) = 0.001% QB MET 18 - HG2 GLN 49 10.83 +/- 2.11 0.942% * 0.0837% (0.84 1.0 0.02 0.02) = 0.001% HB ILE 79 - HG2 GLN 49 8.40 +/- 0.94 0.926% * 0.0689% (0.69 1.0 0.02 2.89) = 0.001% QG MET 96 - HG2 GLN 49 17.81 +/- 4.70 0.378% * 0.0983% (0.98 1.0 0.02 0.02) = 0.000% HG3 MET 46 - HG2 GLN 49 9.27 +/- 1.72 1.166% * 0.0198% (0.20 1.0 0.02 0.02) = 0.000% HB3 LYS+ 34 - HG2 GLN 49 11.81 +/- 3.13 1.026% * 0.0155% (0.15 1.0 0.02 0.02) = 0.000% QB LYS+ 99 - HG2 GLN 49 18.41 +/- 4.46 0.192% * 0.0689% (0.69 1.0 0.02 0.02) = 0.000% HB2 GLN 56 - HG2 GLN 49 10.88 +/- 1.46 0.460% * 0.0279% (0.28 1.0 0.02 0.02) = 0.000% HB2 LEU 31 - HG2 GLN 49 10.50 +/- 1.09 0.470% * 0.0250% (0.25 1.0 0.02 0.19) = 0.000% HB VAL 38 - HG2 GLN 49 11.98 +/- 2.18 0.414% * 0.0250% (0.25 1.0 0.02 0.02) = 0.000% HB VAL 97 - HG2 GLN 49 20.32 +/- 4.94 0.107% * 0.0948% (0.95 1.0 0.02 0.02) = 0.000% HB VAL 114 - HG2 GLN 49 48.98 +/-14.46 0.015% * 0.0766% (0.76 1.0 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 2097 (4.80, 1.61, 33.45 ppm): 4 chemical-shift based assignments, quality = 0.258, support = 6.9, residual support = 177.0: O T HA GLN 49 - HB3 GLN 49 2.53 +/- 0.22 69.728% * 99.7938% (0.26 10.0 10.00 6.90 176.98) = 99.987% kept T HA ASN 12 - HB3 GLN 49 10.29 +/- 1.99 3.571% * 0.1554% (0.04 1.0 10.00 0.02 0.02) = 0.008% HA GLN 49 - HB2 ARG+ 47 6.84 +/- 0.89 5.291% * 0.0440% (0.11 1.0 1.00 0.02 1.61) = 0.003% HA ASN 12 - HB2 ARG+ 47 6.04 +/- 1.90 21.410% * 0.0068% (0.02 1.0 1.00 0.02 0.02) = 0.002% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 2098 (4.81, 2.04, 34.75 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 6.83, residual support = 177.0: O T HA GLN 49 - HG3 GLN 49 2.67 +/- 0.47 96.599% * 99.6812% (0.97 10.0 10.00 6.83 176.98) = 99.989% kept T HA ASN 12 - HG3 GLN 49 9.72 +/- 1.64 3.401% * 0.3188% (0.31 1.0 10.00 0.02 0.02) = 0.011% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 2099 (4.80, 2.22, 34.75 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 6.7, residual support = 177.0: O T HA GLN 49 - HG2 GLN 49 3.26 +/- 0.49 90.760% * 99.8446% (0.99 10.0 10.00 6.70 176.98) = 99.984% kept T HA ASN 12 - HG2 GLN 49 9.17 +/- 1.91 9.240% * 0.1554% (0.15 1.0 10.00 0.02 0.02) = 0.016% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 2100 (3.30, 2.26, 33.45 ppm): 3 chemical-shift based assignments, quality = 0.415, support = 5.85, residual support = 93.1: T HB2 HIS 80 - HB2 GLN 49 2.82 +/- 0.64 93.365% * 99.8991% (0.41 10.00 5.85 93.09) = 99.997% kept QB TYR 77 - HB2 GLN 49 8.39 +/- 0.90 5.813% * 0.0464% (0.19 1.00 0.02 0.02) = 0.003% HD2 ARG+ 74 - HB2 GLN 49 15.51 +/- 1.15 0.822% * 0.0545% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 2101 (4.80, 2.26, 33.45 ppm): 2 chemical-shift based assignments, quality = 0.426, support = 5.6, residual support = 177.0: O HA GLN 49 - HB2 GLN 49 2.96 +/- 0.12 95.771% * 99.9844% (0.43 10.0 5.60 176.98) = 99.999% kept HA ASN 12 - HB2 GLN 49 9.50 +/- 1.60 4.229% * 0.0156% (0.07 1.0 0.02 0.02) = 0.001% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 2102 (3.30, 1.61, 33.45 ppm): 6 chemical-shift based assignments, quality = 0.251, support = 4.56, residual support = 93.1: T HB2 HIS 80 - HB3 GLN 49 3.94 +/- 0.74 59.770% * 99.8108% (0.25 10.00 4.56 93.09) = 99.971% kept HB2 HIS 80 - HB2 ARG+ 47 5.82 +/- 1.25 29.369% * 0.0440% (0.11 1.00 0.02 0.02) = 0.022% QB TYR 77 - HB3 GLN 49 8.75 +/- 0.97 6.925% * 0.0464% (0.12 1.00 0.02 0.02) = 0.005% HD2 ARG+ 74 - HB3 GLN 49 15.55 +/- 1.35 1.238% * 0.0544% (0.14 1.00 0.02 0.02) = 0.001% QB TYR 77 - HB2 ARG+ 47 12.63 +/- 1.46 2.195% * 0.0204% (0.05 1.00 0.02 0.02) = 0.001% HD2 ARG+ 74 - HB2 ARG+ 47 20.38 +/- 1.52 0.503% * 0.0240% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.07 A, kept. Peak 2103 (6.99, 2.26, 33.45 ppm): 2 chemical-shift based assignments, quality = 0.313, support = 4.69, residual support = 64.0: T HD2 HIS 80 - HB2 GLN 49 3.86 +/- 0.87 30.209% * 81.6578% (0.43 10.00 5.66 93.09) = 65.835% kept T QE PHE 51 - HB2 GLN 49 2.58 +/- 0.70 69.791% * 18.3422% (0.10 10.00 2.81 7.83) = 34.165% kept Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 2104 (8.35, 2.26, 33.45 ppm): 10 chemical-shift based assignments, quality = 0.366, support = 0.02, residual support = 0.639: HN THR 11 - HB2 GLN 49 7.74 +/- 1.27 37.669% * 15.2887% (0.43 0.02 1.16) = 54.210% kept HN ASN 88 - HB2 GLN 49 13.33 +/- 2.52 11.859% * 14.2393% (0.40 0.02 0.02) = 15.895% kept HN ASP- 83 - HB2 GLN 49 11.49 +/- 0.70 12.369% * 9.3559% (0.26 0.02 0.02) = 10.893% kept HN GLN 56 - HB2 GLN 49 9.29 +/- 0.75 23.723% * 2.7014% (0.08 0.02 0.02) = 6.032% kept HN ASP- 105 - HB2 GLN 49 29.06 +/- 7.97 2.702% * 14.2393% (0.40 0.02 0.02) = 3.621% kept HN GLU- 101 - HB2 GLN 49 22.69 +/- 4.85 3.119% * 9.3559% (0.26 0.02 0.02) = 2.746% kept HN GLU- 3 - HB2 GLN 49 20.31 +/- 0.94 2.226% * 12.8842% (0.36 0.02 0.02) = 2.700% kept HN ASP- 104 - HB2 GLN 49 27.61 +/- 6.30 2.262% * 8.7331% (0.24 0.02 0.02) = 1.860% kept HN VAL 4 - HB2 GLN 49 18.43 +/- 0.86 2.975% * 3.8463% (0.11 0.02 0.02) = 1.077% kept HN ASP- 112 - HB2 GLN 49 44.26 +/-13.62 1.096% * 9.3559% (0.26 0.02 0.02) = 0.965% kept Distance limit 4.92 A violated in 15 structures by 2.12 A, eliminated. Peak unassigned. Peak 2105 (9.38, 2.26, 33.45 ppm): 2 chemical-shift based assignments, quality = 0.344, support = 6.03, residual support = 177.0: O HN GLN 49 - HB2 GLN 49 2.98 +/- 0.41 98.844% * 99.9722% (0.34 10.0 6.03 176.98) = 100.000% kept HN ASN 29 - HB2 GLN 49 13.71 +/- 0.99 1.156% * 0.0278% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 2106 (6.99, 1.61, 33.45 ppm): 4 chemical-shift based assignments, quality = 0.139, support = 2.64, residual support = 26.4: T QE PHE 51 - HB3 GLN 49 3.24 +/- 1.02 52.571% * 62.3269% (0.11 10.00 1.98 7.83) = 77.893% kept HD2 HIS 80 - HB3 GLN 49 4.63 +/- 1.27 24.833% * 36.9944% (0.25 1.00 5.01 93.09) = 21.840% kept T HD2 HIS 80 - HB2 ARG+ 47 5.77 +/- 2.20 17.023% * 0.6510% (0.11 10.00 0.02 0.02) = 0.263% kept QE PHE 51 - HB2 ARG+ 47 7.38 +/- 0.84 5.572% * 0.0277% (0.05 1.00 0.02 0.02) = 0.004% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 2107 (9.38, 1.61, 33.45 ppm): 2 chemical-shift based assignments, quality = 0.249, support = 7.41, residual support = 174.3: O HN GLN 49 - HB3 GLN 49 3.55 +/- 0.50 74.375% * 95.7165% (0.25 10.0 7.49 176.98) = 98.482% kept HN GLN 49 - HB2 ARG+ 47 5.29 +/- 0.77 25.625% * 4.2835% (0.11 1.0 2.03 1.61) = 1.518% kept Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 2108 (8.38, 1.61, 33.45 ppm): 12 chemical-shift based assignments, quality = 0.259, support = 6.61, residual support = 67.2: HN LEU 50 - HB3 GLN 49 3.64 +/- 0.54 64.594% * 96.6978% (0.26 6.64 67.46) = 99.603% kept HN THR 11 - HB3 GLN 49 8.87 +/- 1.65 10.917% * 2.1181% (0.05 0.83 1.16) = 0.369% kept HN LEU 50 - HB2 ARG+ 47 8.80 +/- 0.87 6.427% * 0.1285% (0.11 0.02 0.02) = 0.013% HN THR 11 - HB2 ARG+ 47 6.89 +/- 1.12 12.982% * 0.0226% (0.02 0.02 0.02) = 0.005% HN VAL 4 - HB3 GLN 49 18.51 +/- 1.01 0.563% * 0.2763% (0.25 0.02 0.02) = 0.002% HN ASP- 104 - HB3 GLN 49 27.63 +/- 6.56 0.625% * 0.1889% (0.17 0.02 0.02) = 0.002% HN ASP- 104 - HB2 ARG+ 47 26.28 +/- 6.84 1.212% * 0.0833% (0.07 0.02 0.02) = 0.002% HN GLU- 98 - HB3 GLN 49 21.01 +/- 4.58 0.618% * 0.1422% (0.13 0.02 0.02) = 0.001% HN GLU- 98 - HB2 ARG+ 47 19.73 +/- 4.50 1.087% * 0.0627% (0.06 0.02 0.02) = 0.001% HN VAL 4 - HB2 ARG+ 47 21.81 +/- 2.30 0.408% * 0.1218% (0.11 0.02 0.02) = 0.001% HN ARG+ 110 - HB3 GLN 49 38.96 +/-12.58 0.327% * 0.1096% (0.10 0.02 0.02) = 0.001% HN ARG+ 110 - HB2 ARG+ 47 38.00 +/-11.83 0.241% * 0.0483% (0.04 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 2109 (6.63, 2.22, 34.75 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 4.06, residual support = 177.0: O HE22 GLN 49 - HG2 GLN 49 3.59 +/- 0.58 100.000% *100.0000% (0.95 10.0 4.06 176.98) = 100.000% kept Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 2110 (8.36, 2.22, 34.75 ppm): 10 chemical-shift based assignments, quality = 0.476, support = 5.27, residual support = 61.8: HN LEU 50 - HG2 GLN 49 4.91 +/- 0.72 58.328% * 76.4855% (0.45 5.69 67.46) = 91.417% kept HN THR 11 - HG2 GLN 49 8.37 +/- 1.62 20.261% * 19.8859% (0.80 0.83 1.16) = 8.256% kept HN ASP- 83 - HG2 GLN 49 10.96 +/- 1.51 7.362% * 1.5918% (0.20 0.27 0.02) = 0.240% kept HN ASN 88 - HG2 GLN 49 12.44 +/- 2.79 7.749% * 0.2919% (0.49 0.02 0.02) = 0.046% HN ASP- 104 - HG2 GLN 49 26.97 +/- 6.02 1.343% * 0.5787% (0.97 0.02 0.02) = 0.016% HN VAL 4 - HG2 GLN 49 19.71 +/- 1.17 0.980% * 0.4119% (0.69 0.02 0.02) = 0.008% HN ASP- 105 - HG2 GLN 49 28.46 +/- 7.59 1.348% * 0.2919% (0.49 0.02 0.02) = 0.008% HN GLU- 101 - HG2 GLN 49 22.02 +/- 4.50 1.469% * 0.1187% (0.20 0.02 0.02) = 0.004% HN GLU- 3 - HG2 GLN 49 21.53 +/- 1.24 0.752% * 0.2251% (0.38 0.02 0.02) = 0.003% HN ASP- 112 - HG2 GLN 49 43.80 +/-13.12 0.408% * 0.1187% (0.20 0.02 0.02) = 0.001% Distance limit 5.24 A violated in 0 structures by 0.04 A, kept. Peak 2111 (9.38, 2.22, 34.75 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 7.1, residual support = 177.0: HN GLN 49 - HG2 GLN 49 3.59 +/- 0.73 100.000% *100.0000% (0.97 7.10 176.98) = 100.000% kept Distance limit 4.56 A violated in 0 structures by 0.02 A, kept. Peak 2112 (6.64, 2.04, 34.75 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 4.67, residual support = 177.0: O HE22 GLN 49 - HG3 GLN 49 3.36 +/- 0.68 100.000% *100.0000% (1.00 10.0 4.67 176.98) = 100.000% kept Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 2113 (9.39, 2.04, 34.75 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 7.19, residual support = 177.0: HN GLN 49 - HG3 GLN 49 3.53 +/- 0.74 100.000% *100.0000% (0.99 7.19 176.98) = 100.000% kept Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 2114 (8.37, 2.04, 34.75 ppm): 8 chemical-shift based assignments, quality = 0.684, support = 6.25, residual support = 65.9: HN LEU 50 - HG3 GLN 49 4.44 +/- 0.72 73.537% * 89.3176% (0.69 6.38 67.46) = 97.671% kept HN THR 11 - HG3 GLN 49 9.03 +/- 1.61 16.234% * 9.5510% (0.57 0.83 1.16) = 2.306% kept HN ASN 88 - HG3 GLN 49 12.94 +/- 2.52 4.936% * 0.1133% (0.28 0.02 0.02) = 0.008% HN ASP- 104 - HG3 GLN 49 27.40 +/- 5.93 0.972% * 0.4038% (0.99 0.02 0.02) = 0.006% HN VAL 4 - HG3 GLN 49 19.50 +/- 0.94 0.961% * 0.3653% (0.90 0.02 0.02) = 0.005% HN ASP- 105 - HG3 GLN 49 28.87 +/- 7.53 0.979% * 0.1133% (0.28 0.02 0.02) = 0.002% HN GLU- 98 - HG3 GLN 49 20.44 +/- 4.77 1.643% * 0.0551% (0.14 0.02 0.02) = 0.001% HN GLU- 3 - HG3 GLN 49 21.29 +/- 1.04 0.738% * 0.0806% (0.20 0.02 0.02) = 0.001% Distance limit 4.89 A violated in 0 structures by 0.03 A, kept. Peak 2115 (8.39, 5.22, 53.19 ppm): 5 chemical-shift based assignments, quality = 0.959, support = 6.12, residual support = 91.9: O HN LEU 50 - HA LEU 50 2.92 +/- 0.03 98.286% * 99.7414% (0.96 10.0 6.12 91.88) = 99.999% kept HN VAL 4 - HA LEU 50 13.94 +/- 0.84 0.942% * 0.0828% (0.80 1.0 0.02 0.02) = 0.001% HN GLU- 98 - HA LEU 50 22.53 +/- 5.08 0.346% * 0.0710% (0.68 1.0 0.02 0.02) = 0.000% HN ARG+ 110 - HA LEU 50 39.87 +/-13.13 0.202% * 0.0585% (0.56 1.0 0.02 0.02) = 0.000% HN ASP- 104 - HA LEU 50 28.84 +/- 7.28 0.223% * 0.0463% (0.45 1.0 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 2116 (9.78, 5.22, 53.19 ppm): 1 chemical-shift based assignment, quality = 0.959, support = 6.38, residual support = 50.1: O HN PHE 51 - HA LEU 50 2.21 +/- 0.04 100.000% *100.0000% (0.96 10.0 6.38 50.11) = 100.000% kept Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 2117 (6.91, 1.84, 46.40 ppm): 4 chemical-shift based assignments, quality = 0.442, support = 2.93, residual support = 11.9: HN GLY 59 - HB2 LEU 50 4.75 +/- 1.23 34.797% * 48.7349% (0.64 2.27 11.72) = 50.104% kept QD TYR 22 - HB2 LEU 50 5.56 +/- 2.07 34.897% * 36.0278% (0.27 3.96 13.98) = 37.147% kept QD TYR 77 - HB2 LEU 50 5.44 +/- 1.40 29.268% * 14.7254% (0.17 2.52 6.72) = 12.734% kept HD22 ASN 88 - HB2 LEU 50 16.57 +/- 2.53 1.038% * 0.5119% (0.76 0.02 0.02) = 0.016% Distance limit 4.76 A violated in 0 structures by 0.01 A, kept. Peak 2118 (8.38, 1.84, 46.40 ppm): 6 chemical-shift based assignments, quality = 0.87, support = 6.69, residual support = 91.9: O HN LEU 50 - HB2 LEU 50 3.14 +/- 0.53 94.135% * 99.7344% (0.87 10.0 6.69 91.88) = 99.997% kept HN VAL 4 - HB2 LEU 50 12.86 +/- 1.24 1.943% * 0.0971% (0.85 1.0 0.02 0.02) = 0.002% HN THR 11 - HB2 LEU 50 11.65 +/- 1.64 2.892% * 0.0199% (0.17 1.0 0.02 0.11) = 0.001% HN ASP- 104 - HB2 LEU 50 29.12 +/- 7.31 0.295% * 0.0691% (0.60 1.0 0.02 0.02) = 0.000% HN GLU- 98 - HB2 LEU 50 22.98 +/- 5.64 0.415% * 0.0451% (0.39 1.0 0.02 0.02) = 0.000% HN ARG+ 110 - HB2 LEU 50 39.92 +/-13.18 0.320% * 0.0343% (0.30 1.0 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 2119 (6.92, 1.06, 46.40 ppm): 4 chemical-shift based assignments, quality = 0.408, support = 1.72, residual support = 10.7: HN GLY 59 - HB3 LEU 50 4.07 +/- 0.88 49.055% * 30.2029% (0.39 1.63 11.72) = 46.098% kept QD TYR 77 - HB3 LEU 50 5.87 +/- 1.58 26.855% * 36.3294% (0.36 2.13 6.72) = 30.355% kept QD TYR 22 - HB3 LEU 50 6.05 +/- 1.67 23.163% * 32.6408% (0.50 1.39 13.98) = 23.524% kept HD22 ASN 88 - HB3 LEU 50 16.70 +/- 2.54 0.926% * 0.8269% (0.88 0.02 0.02) = 0.024% Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 2120 (8.37, 1.06, 46.40 ppm): 8 chemical-shift based assignments, quality = 0.762, support = 6.69, residual support = 91.9: O HN LEU 50 - HB3 LEU 50 2.63 +/- 0.37 96.152% * 99.6558% (0.76 10.0 6.70 91.88) = 99.998% kept HN VAL 4 - HB3 LEU 50 13.35 +/- 0.66 0.845% * 0.1139% (0.87 1.0 0.02 0.02) = 0.001% HN THR 11 - HB3 LEU 50 11.88 +/- 1.67 1.732% * 0.0431% (0.33 1.0 0.02 0.11) = 0.001% HN ASP- 104 - HB3 LEU 50 29.07 +/- 7.43 0.159% * 0.1030% (0.79 1.0 0.02 0.02) = 0.000% HN GLU- 98 - HB3 LEU 50 23.16 +/- 5.37 0.286% * 0.0286% (0.22 1.0 0.02 0.02) = 0.000% HN ASN 88 - HB3 LEU 50 17.86 +/- 2.07 0.424% * 0.0177% (0.14 1.0 0.02 0.02) = 0.000% HN ASP- 105 - HB3 LEU 50 30.39 +/- 9.08 0.220% * 0.0177% (0.14 1.0 0.02 0.02) = 0.000% HN ARG+ 110 - HB3 LEU 50 39.88 +/-13.48 0.183% * 0.0201% (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 2121 (9.79, 1.06, 46.40 ppm): 1 chemical-shift based assignment, quality = 0.533, support = 6.3, residual support = 50.1: HN PHE 51 - HB3 LEU 50 4.42 +/- 0.27 100.000% *100.0000% (0.53 6.30 50.11) = 100.000% kept Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 2122 (6.92, 1.26, 26.34 ppm): 4 chemical-shift based assignments, quality = 0.356, support = 1.45, residual support = 14.2: QD TYR 22 - HG LEU 31 3.99 +/- 0.87 63.079% * 64.3779% (0.37 1.58 16.37) = 86.848% kept HN GLY 59 - HG LEU 31 7.49 +/- 2.29 17.915% * 24.2060% (0.29 0.75 0.02) = 9.274% kept QD TYR 77 - HG LEU 31 7.60 +/- 1.46 18.029% * 9.9795% (0.27 0.34 0.02) = 3.848% kept HD22 ASN 88 - HG LEU 31 18.12 +/- 2.52 0.977% * 1.4366% (0.65 0.02 0.02) = 0.030% Distance limit 3.34 A violated in 2 structures by 0.66 A, kept. Peak 2123 (7.61, 1.26, 26.34 ppm): 5 chemical-shift based assignments, quality = 0.473, support = 0.02, residual support = 0.02: HN TYR 77 - HG LEU 31 9.49 +/- 1.37 40.451% * 24.8409% (0.54 0.02 0.02) = 48.083% kept HN ASP- 75 - HG LEU 31 10.61 +/- 1.36 29.753% * 19.2389% (0.42 0.02 0.02) = 27.391% kept HE21 GLN 56 - HG LEU 31 14.21 +/- 2.19 16.088% * 14.4760% (0.32 0.02 0.02) = 11.144% kept HD21 ASN 88 - HG LEU 31 18.53 +/- 2.39 6.421% * 25.7973% (0.56 0.02 0.02) = 7.926% kept HN PHE 16 - HG LEU 31 18.00 +/- 1.68 7.287% * 15.6469% (0.34 0.02 0.02) = 5.456% kept Distance limit 4.63 A violated in 20 structures by 3.89 A, eliminated. Peak unassigned. Peak 2124 (8.37, 1.26, 26.34 ppm): 8 chemical-shift based assignments, quality = 0.562, support = 2.47, residual support = 28.9: HN LEU 50 - HG LEU 31 6.14 +/- 1.63 64.809% * 97.2861% (0.56 2.48 29.00) = 99.667% kept HN VAL 4 - HG LEU 31 10.74 +/- 0.61 17.730% * 0.8977% (0.64 0.02 0.02) = 0.252% kept HN THR 11 - HG LEU 31 13.61 +/- 1.39 8.016% * 0.3399% (0.24 0.02 0.02) = 0.043% HN ASP- 104 - HG LEU 31 29.85 +/- 8.53 1.321% * 0.8123% (0.58 0.02 0.02) = 0.017% HN GLU- 98 - HG LEU 31 24.43 +/- 6.20 2.463% * 0.2258% (0.16 0.02 0.02) = 0.009% HN ASN 88 - HG LEU 31 19.35 +/- 1.99 2.595% * 0.1397% (0.10 0.02 0.02) = 0.006% HN ASP- 105 - HG LEU 31 31.04 +/- 9.99 1.706% * 0.1397% (0.10 0.02 0.02) = 0.004% HN ARG+ 110 - HG LEU 31 40.16 +/-14.24 1.359% * 0.1586% (0.11 0.02 0.02) = 0.003% Distance limit 4.60 A violated in 7 structures by 1.40 A, kept. Peak 2125 (8.80, 1.26, 26.34 ppm): 2 chemical-shift based assignments, quality = 0.533, support = 0.02, residual support = 0.02: HN ARG+ 78 - HG LEU 31 9.59 +/- 1.46 46.429% * 78.2071% (0.65 0.02 0.02) = 75.670% kept HN THR 62 - HG LEU 31 9.04 +/- 1.38 53.571% * 21.7929% (0.18 0.02 0.02) = 24.330% kept Distance limit 4.47 A violated in 19 structures by 3.58 A, eliminated. Peak unassigned. Peak 2126 (9.24, 1.26, 26.34 ppm): 3 chemical-shift based assignments, quality = 0.579, support = 0.02, residual support = 0.311: HN HIS 80 - HG LEU 31 8.35 +/- 1.32 46.583% * 37.9967% (0.64 0.02 0.02) = 51.641% kept HN ASP- 6 - HG LEU 31 9.95 +/- 0.84 27.243% * 32.3786% (0.54 0.02 1.15) = 25.736% kept HN GLY 76 - HG LEU 31 10.31 +/- 1.35 26.173% * 29.6247% (0.50 0.02 0.02) = 22.622% kept Distance limit 5.06 A violated in 18 structures by 2.42 A, eliminated. Peak unassigned. Peak 2127 (9.78, 1.26, 26.34 ppm): 1 chemical-shift based assignment, quality = 0.642, support = 0.02, residual support = 0.345: HN PHE 51 - HG LEU 31 7.40 +/- 1.23 100.000% *100.0000% (0.64 0.02 0.35) = 100.000% kept Distance limit 3.69 A violated in 20 structures by 3.71 A, eliminated. Peak unassigned. Peak 2128 (9.78, 1.84, 46.40 ppm): 1 chemical-shift based assignment, quality = 0.87, support = 6.3, residual support = 50.1: HN PHE 51 - HB2 LEU 50 4.11 +/- 0.42 100.000% *100.0000% (0.87 6.30 50.11) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2129 (9.24, 5.22, 53.19 ppm): 3 chemical-shift based assignments, quality = 0.973, support = 1.46, residual support = 2.85: HN HIS 80 - HA LEU 50 3.91 +/- 0.64 85.288% * 97.8202% (0.97 1.46 2.85) = 99.810% kept HN GLY 76 - HA LEU 50 9.29 +/- 0.72 8.734% * 1.0415% (0.76 0.02 0.02) = 0.109% kept HN ASP- 6 - HA LEU 50 10.44 +/- 0.75 5.978% * 1.1383% (0.83 0.02 0.27) = 0.081% Distance limit 4.56 A violated in 0 structures by 0.04 A, kept. Peak 2130 (8.37, 0.86, 25.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2131 (4.82, 1.84, 46.40 ppm): 4 chemical-shift based assignments, quality = 0.409, support = 5.5, residual support = 63.4: HA GLN 49 - HB2 LEU 50 4.99 +/- 0.55 45.845% * 91.7490% (0.43 5.78 67.46) = 93.966% kept HA ILE 79 - HB2 LEU 50 4.91 +/- 1.28 46.974% * 5.4912% (0.12 1.24 0.26) = 5.762% kept HA THR 10 - HB2 LEU 50 10.95 +/- 1.87 4.934% * 2.2147% (0.33 0.18 1.27) = 0.244% kept HA ASN 12 - HB2 LEU 50 14.31 +/- 1.41 2.248% * 0.5451% (0.73 0.02 0.02) = 0.027% Distance limit 5.05 A violated in 0 structures by 0.01 A, kept. Peak 2132 (4.81, 1.06, 46.40 ppm): 2 chemical-shift based assignments, quality = 0.811, support = 6.16, residual support = 67.5: HA GLN 49 - HB3 LEU 50 4.53 +/- 0.46 96.334% * 99.8683% (0.81 6.16 67.46) = 99.995% kept HA ASN 12 - HB3 LEU 50 14.34 +/- 1.54 3.666% * 0.1317% (0.33 0.02 0.02) = 0.005% Distance limit 5.34 A violated in 0 structures by 0.02 A, kept. Peak 2133 (4.89, 1.26, 26.34 ppm): 3 chemical-shift based assignments, quality = 0.525, support = 0.02, residual support = 0.02: HA GLU- 60 - HG LEU 31 8.58 +/- 1.44 72.257% * 60.5393% (0.56 0.02 0.02) = 89.661% kept HA ASP- 83 - HG LEU 31 16.80 +/- 1.24 11.475% * 28.6922% (0.27 0.02 0.02) = 6.749% kept HA ASP- 54 - HG LEU 31 14.97 +/- 1.30 16.267% * 10.7685% (0.10 0.02 0.02) = 3.591% kept Distance limit 4.07 A violated in 20 structures by 4.38 A, eliminated. Peak unassigned. Peak 2134 (4.42, 1.26, 26.34 ppm): 9 chemical-shift based assignments, quality = 0.387, support = 0.39, residual support = 10.8: HA ASP- 30 - HG LEU 31 7.35 +/- 0.80 30.253% * 46.9163% (0.42 0.47 17.03) = 63.129% kept HA TYR 77 - HG LEU 31 10.52 +/- 1.60 13.282% * 31.5200% (0.37 0.36 0.02) = 18.620% kept HA1 GLY 59 - HG LEU 31 6.97 +/- 3.14 43.649% * 8.8649% (0.29 0.13 0.02) = 17.210% kept HB THR 42 - HG LEU 31 14.56 +/- 1.47 4.066% * 2.3369% (0.50 0.02 0.02) = 0.423% kept HA GLN 56 - HG LEU 31 13.37 +/- 1.34 4.632% * 1.2571% (0.27 0.02 0.02) = 0.259% kept HA SER 103 - HG LEU 31 28.82 +/- 8.13 1.016% * 2.9511% (0.63 0.02 0.02) = 0.133% kept HA TYR 107 - HG LEU 31 35.00 +/-11.71 0.960% * 2.9973% (0.64 0.02 0.02) = 0.128% kept HA SER 113 - HG LEU 31 48.93 +/-16.06 0.568% * 2.7424% (0.58 0.02 0.02) = 0.069% HA MET 102 - HG LEU 31 27.22 +/- 7.98 1.575% * 0.4138% (0.09 0.02 0.02) = 0.029% Distance limit 4.99 A violated in 5 structures by 0.80 A, kept. Peak 2135 (3.32, 1.26, 26.34 ppm): 4 chemical-shift based assignments, quality = 0.633, support = 0.02, residual support = 0.02: T QB TYR 77 - HG LEU 31 7.31 +/- 1.45 44.756% * 82.2526% (0.65 10.00 0.02 0.02) = 92.172% kept HA ARG+ 74 - HG LEU 31 9.46 +/- 1.65 25.019% * 5.0000% (0.39 1.00 0.02 0.02) = 3.132% kept HD2 ARG+ 74 - HG LEU 31 11.44 +/- 1.43 13.623% * 8.0803% (0.64 1.00 0.02 0.02) = 2.756% kept HB2 HIS 80 - HG LEU 31 10.74 +/- 1.31 16.602% * 4.6671% (0.37 1.00 0.02 0.02) = 1.940% kept Distance limit 3.63 A violated in 17 structures by 3.06 A, eliminated. Peak unassigned. Peak 2136 (3.10, 1.26, 26.34 ppm): 2 chemical-shift based assignments, quality = 0.485, support = 0.02, residual support = 1.1: HA VAL 73 - HG LEU 31 6.78 +/- 1.50 89.137% * 81.3564% (0.50 0.02 1.13) = 97.283% kept HB2 ASN 12 - HG LEU 31 16.53 +/- 2.61 10.863% * 18.6436% (0.11 0.02 0.02) = 2.717% kept Distance limit 3.83 A violated in 16 structures by 2.93 A, eliminated. Peak unassigned. Peak 2137 (2.98, 1.26, 26.34 ppm): 7 chemical-shift based assignments, quality = 0.374, support = 1.71, residual support = 61.9: T HG2 MET 26 - HG LEU 31 6.48 +/- 1.90 39.169% * 45.0783% (0.14 10.00 0.91 4.69) = 50.852% kept HE3 LYS+ 32 - HG LEU 31 7.60 +/- 1.16 31.607% * 53.7399% (0.61 1.00 2.54 121.57) = 48.919% kept HB2 ASP- 52 - HG LEU 31 9.20 +/- 1.65 18.481% * 0.3069% (0.45 1.00 0.02 0.02) = 0.163% kept HD3 ARG+ 47 - HG LEU 31 13.95 +/- 1.64 4.234% * 0.2175% (0.32 1.00 0.02 0.02) = 0.027% HB3 PHE 91 - HG LEU 31 20.32 +/- 3.64 1.873% * 0.4312% (0.63 1.00 0.02 0.02) = 0.023% HB2 ASP- 55 - HG LEU 31 15.60 +/- 0.74 2.986% * 0.1379% (0.20 1.00 0.02 0.02) = 0.012% HB2 TYR 100 - HG LEU 31 24.76 +/- 7.53 1.651% * 0.0884% (0.13 1.00 0.02 0.02) = 0.004% Distance limit 4.53 A violated in 10 structures by 1.18 A, kept. Peak 2138 (0.71, 1.26, 26.34 ppm): 6 chemical-shift based assignments, quality = 0.641, support = 0.83, residual support = 1.13: T QG2 VAL 73 - HG LEU 31 5.14 +/- 2.13 38.136% * 98.8803% (0.64 10.00 0.83 1.13) = 99.614% kept QD1 ILE 79 - HG LEU 31 5.57 +/- 2.40 31.770% * 0.2388% (0.65 1.00 0.02 0.13) = 0.200% kept QG1 VAL 4 - HG LEU 31 8.37 +/- 0.80 10.510% * 0.2388% (0.65 1.00 0.02 0.02) = 0.066% QD1 LEU 57 - HG LEU 31 9.13 +/- 1.65 10.234% * 0.2388% (0.65 1.00 0.02 0.02) = 0.065% QG2 VAL 4 - HG LEU 31 8.92 +/- 0.90 7.320% * 0.2388% (0.65 1.00 0.02 0.02) = 0.046% QG1 VAL 82 - HG LEU 31 13.15 +/- 1.36 2.031% * 0.1644% (0.45 1.00 0.02 0.02) = 0.009% Distance limit 2.98 A violated in 4 structures by 1.09 A, kept. Peak 2139 (0.76, 1.06, 46.40 ppm): 3 chemical-shift based assignments, quality = 0.639, support = 1.49, residual support = 5.35: QD1 LEU 61 - HB3 LEU 50 6.81 +/- 2.56 31.539% * 57.1736% (0.83 1.64 8.72) = 55.582% kept QG2 ILE 48 - HB3 LEU 50 5.67 +/- 1.27 31.387% * 25.8044% (0.43 1.44 1.62) = 24.966% kept QD2 LEU 35 - HB3 LEU 50 5.53 +/- 1.60 37.074% * 17.0220% (0.36 1.12 0.54) = 19.452% kept Distance limit 3.74 A violated in 0 structures by 0.31 A, kept. Peak 2140 (4.91, 0.86, 25.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2141 (1.75, 2.71, 43.16 ppm): 11 chemical-shift based assignments, quality = 0.933, support = 3.5, residual support = 33.2: QB ARG+ 78 - HB3 PHE 51 3.46 +/- 0.77 63.248% * 59.8637% (0.98 3.61 33.39) = 90.155% kept HB3 LYS+ 58 - HB3 PHE 51 7.04 +/- 0.58 10.895% * 24.3864% (0.61 2.35 44.01) = 6.326% kept QG2 THR 10 - HB3 PHE 51 7.43 +/- 1.47 10.297% * 13.9788% (0.30 2.72 8.08) = 3.427% kept QD1 LEU 71 - HB3 PHE 51 9.77 +/- 1.41 4.444% * 0.3314% (0.98 0.02 0.02) = 0.035% HB3 LEU 71 - HB3 PHE 51 10.09 +/- 1.54 3.936% * 0.2979% (0.88 0.02 0.02) = 0.028% HB2 LEU 61 - HB3 PHE 51 13.21 +/- 1.48 2.031% * 0.1366% (0.40 0.02 0.02) = 0.007% HD2 LYS+ 34 - HB3 PHE 51 16.05 +/- 2.30 0.914% * 0.2881% (0.85 0.02 0.02) = 0.006% QB LYS+ 109 - HB3 PHE 51 35.10 +/-11.38 0.770% * 0.3322% (0.98 0.02 0.02) = 0.006% HB2 LEU 37 - HB3 PHE 51 17.49 +/- 2.64 0.738% * 0.2282% (0.67 0.02 0.02) = 0.004% HD2 LYS+ 20 - HB3 PHE 51 14.36 +/- 1.74 1.637% * 0.0828% (0.25 0.02 0.02) = 0.003% HB3 LYS+ 66 - HB3 PHE 51 15.46 +/- 1.65 1.090% * 0.0740% (0.22 0.02 0.02) = 0.002% Distance limit 4.03 A violated in 0 structures by 0.04 A, kept. Peak 2142 (1.44, 2.71, 43.16 ppm): 9 chemical-shift based assignments, quality = 0.799, support = 2.24, residual support = 28.1: HG2 ARG+ 78 - HB3 PHE 51 5.18 +/- 1.23 30.107% * 32.0342% (0.82 2.33 33.39) = 43.880% kept QG2 THR 10 - HB3 PHE 51 7.43 +/- 1.47 14.026% * 44.7734% (0.98 2.72 8.08) = 28.573% kept HG2 LYS+ 58 - HB3 PHE 51 4.84 +/- 0.61 33.477% * 16.4377% (0.60 1.65 44.01) = 25.036% kept HG12 ILE 79 - HB3 PHE 51 7.91 +/- 1.42 10.027% * 4.0066% (0.17 1.39 8.44) = 1.828% kept HG13 ILE 9 - HB3 PHE 51 11.65 +/- 2.76 6.570% * 2.1507% (0.91 0.14 0.02) = 0.643% kept QB ALA 13 - HB3 PHE 51 14.16 +/- 2.03 1.631% * 0.2389% (0.71 0.02 0.02) = 0.018% HG2 LYS+ 66 - HB3 PHE 51 15.56 +/- 2.05 1.365% * 0.1601% (0.48 0.02 0.02) = 0.010% HG3 LYS+ 66 - HB3 PHE 51 14.87 +/- 1.64 1.411% * 0.1475% (0.44 0.02 0.02) = 0.009% QB ALA 65 - HB3 PHE 51 14.34 +/- 1.87 1.385% * 0.0508% (0.15 0.02 0.02) = 0.003% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 2143 (4.33, 2.71, 43.16 ppm): 9 chemical-shift based assignments, quality = 0.556, support = 2.95, residual support = 11.5: HA ASP- 55 - HB3 PHE 51 3.43 +/- 0.62 85.833% * 93.8559% (0.56 2.96 11.55) = 99.859% kept HA ASP- 75 - HB3 PHE 51 10.66 +/- 0.48 3.760% * 0.8983% (0.79 0.02 0.02) = 0.042% HA LYS+ 69 - HB3 PHE 51 12.09 +/- 1.72 2.854% * 1.1194% (0.98 0.02 0.02) = 0.040% HA ASN 29 - HB3 PHE 51 16.19 +/- 1.20 1.148% * 1.0612% (0.93 0.02 0.02) = 0.015% HA LYS+ 66 - HB3 PHE 51 16.28 +/- 1.46 1.081% * 1.0996% (0.96 0.02 0.02) = 0.015% HA SER 95 - HB3 PHE 51 22.32 +/- 6.47 1.171% * 0.6804% (0.60 0.02 0.02) = 0.010% HB2 SER 67 - HB3 PHE 51 13.87 +/- 1.15 1.915% * 0.3827% (0.34 0.02 0.02) = 0.009% HA ALA 65 - HB3 PHE 51 18.24 +/- 1.69 0.862% * 0.6804% (0.60 0.02 0.02) = 0.007% HA VAL 82 - HB3 PHE 51 14.89 +/- 0.76 1.376% * 0.2220% (0.19 0.02 0.02) = 0.004% Distance limit 3.94 A violated in 0 structures by 0.06 A, kept. Peak 2144 (4.33, 2.94, 43.16 ppm): 9 chemical-shift based assignments, quality = 0.76, support = 2.34, residual support = 11.5: HA ASP- 55 - HB2 PHE 51 4.19 +/- 0.96 72.865% * 94.7348% (0.76 2.35 11.55) = 99.722% kept HA ASP- 75 - HB2 PHE 51 10.03 +/- 0.67 7.771% * 0.9730% (0.92 0.02 0.02) = 0.109% kept HA LYS+ 69 - HB2 PHE 51 12.11 +/- 1.60 4.397% * 0.9042% (0.85 0.02 0.02) = 0.057% HA SER 95 - HB2 PHE 51 22.05 +/- 6.04 2.216% * 0.8421% (0.79 0.02 0.02) = 0.027% HA ASN 29 - HB2 PHE 51 15.71 +/- 1.21 2.251% * 0.7705% (0.73 0.02 0.02) = 0.025% HA LYS+ 66 - HB2 PHE 51 16.25 +/- 1.27 1.939% * 0.8421% (0.79 0.02 0.02) = 0.024% HA VAL 82 - HB2 PHE 51 13.89 +/- 0.87 3.122% * 0.3784% (0.36 0.02 0.02) = 0.017% HB2 SER 67 - HB2 PHE 51 13.57 +/- 1.20 3.925% * 0.1766% (0.17 0.02 0.02) = 0.010% HA ALA 65 - HB2 PHE 51 18.25 +/- 1.42 1.514% * 0.3784% (0.36 0.02 0.02) = 0.008% Distance limit 4.32 A violated in 1 structures by 0.33 A, kept. Peak 2145 (2.71, 2.94, 43.16 ppm): 3 chemical-shift based assignments, quality = 0.852, support = 5.0, residual support = 125.4: O HB3 PHE 51 - HB2 PHE 51 1.75 +/- 0.00 99.673% * 99.8234% (0.85 10.0 5.00 125.38) = 100.000% kept HB2 ASP- 93 - HB2 PHE 51 19.55 +/- 5.29 0.255% * 0.1091% (0.93 1.0 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 PHE 51 20.08 +/- 1.51 0.072% * 0.0675% (0.58 1.0 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 2146 (3.42, 5.14, 56.10 ppm): 1 chemical-shift based assignment, quality = 0.502, support = 8.86, residual support = 134.0: T HA LEU 57 - HA PHE 51 2.15 +/- 0.37 100.000% *100.0000% (0.50 10.00 8.86 133.98) = 100.000% kept Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 2147 (1.42, 5.14, 56.10 ppm): 9 chemical-shift based assignments, quality = 0.921, support = 6.36, residual support = 43.6: T HG2 LYS+ 58 - HA PHE 51 2.61 +/- 0.51 78.569% * 83.9821% (0.92 10.00 6.40 44.01) = 98.829% kept QG2 THR 10 - HA PHE 51 7.84 +/- 1.21 4.816% * 14.3763% (0.95 1.00 3.31 8.08) = 1.037% kept HG2 ARG+ 78 - HA PHE 51 6.89 +/- 1.25 6.646% * 1.2715% (0.17 1.00 1.67 33.39) = 0.127% kept HB2 ARG+ 74 - HA PHE 51 8.11 +/- 1.18 4.773% * 0.0269% (0.29 1.00 0.02 0.02) = 0.002% HG3 LYS+ 66 - HA PHE 51 12.79 +/- 1.73 1.059% * 0.0870% (0.95 1.00 0.02 0.02) = 0.001% HG2 LYS+ 66 - HA PHE 51 13.49 +/- 2.20 1.044% * 0.0868% (0.95 1.00 0.02 0.02) = 0.001% QB ALA 65 - HA PHE 51 12.38 +/- 1.86 1.007% * 0.0697% (0.76 1.00 0.02 0.02) = 0.001% QB ALA 13 - HA PHE 51 14.76 +/- 2.06 0.691% * 0.0780% (0.86 1.00 0.02 0.02) = 0.001% HG13 ILE 9 - HA PHE 51 12.35 +/- 2.57 1.394% * 0.0217% (0.24 1.00 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 2148 (6.71, 5.14, 56.10 ppm): 2 chemical-shift based assignments, quality = 0.58, support = 5.31, residual support = 124.8: QD PHE 51 - HA PHE 51 2.79 +/- 0.37 96.840% * 87.9316% (0.58 5.33 125.38) = 99.554% kept QD TYR 5 - HA PHE 51 9.26 +/- 0.68 3.160% * 12.0684% (0.86 0.50 0.02) = 0.446% kept Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 2149 (6.87, 5.14, 56.10 ppm): 2 chemical-shift based assignments, quality = 0.684, support = 1.13, residual support = 21.9: HE22 GLN 56 - HA PHE 51 7.17 +/- 1.36 33.389% * 76.6975% (0.95 1.05 23.93) = 62.262% kept QE TYR 77 - HA PHE 51 4.74 +/- 0.95 66.611% * 23.3025% (0.24 1.28 18.43) = 37.738% kept Distance limit 4.46 A violated in 0 structures by 0.25 A, kept. Peak 2150 (8.25, 5.14, 56.10 ppm): 5 chemical-shift based assignments, quality = 0.881, support = 5.48, residual support = 44.5: O HN ASP- 52 - HA PHE 51 2.37 +/- 0.17 97.986% * 99.7137% (0.88 10.0 5.48 44.54) = 99.998% kept HN ASP- 70 - HA PHE 51 10.77 +/- 1.60 1.264% * 0.0865% (0.76 1.0 0.02 0.02) = 0.001% HN ASP- 90 - HA PHE 51 18.58 +/- 2.95 0.263% * 0.1042% (0.92 1.0 0.02 0.02) = 0.000% HN THR 111 - HA PHE 51 42.91 +/-13.80 0.119% * 0.0742% (0.66 1.0 0.02 0.02) = 0.000% HN ASP- 93 - HA PHE 51 20.04 +/- 5.15 0.369% * 0.0214% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 2151 (9.49, 5.14, 56.10 ppm): 2 chemical-shift based assignments, quality = 0.936, support = 8.09, residual support = 44.0: HN LYS+ 58 - HA PHE 51 2.45 +/- 0.41 98.515% * 99.9299% (0.94 8.09 44.01) = 99.999% kept HN THR 10 - HA PHE 51 11.10 +/- 1.13 1.485% * 0.0701% (0.27 0.02 8.08) = 0.001% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 2152 (9.77, 5.14, 56.10 ppm): 1 chemical-shift based assignment, quality = 0.729, support = 6.62, residual support = 125.4: O HN PHE 51 - HA PHE 51 2.91 +/- 0.02 100.000% *100.0000% (0.73 10.0 6.62 125.38) = 100.000% kept Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 2153 (6.71, 2.94, 43.16 ppm): 2 chemical-shift based assignments, quality = 0.576, support = 5.16, residual support = 125.4: O T QD PHE 51 - HB2 PHE 51 2.47 +/- 0.16 97.947% * 99.8524% (0.58 10.0 10.00 5.17 125.38) = 99.997% kept QD TYR 5 - HB2 PHE 51 9.46 +/- 0.86 2.053% * 0.1476% (0.85 1.0 1.00 0.02 0.02) = 0.003% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 2154 (7.02, 2.94, 43.16 ppm): 2 chemical-shift based assignments, quality = 0.899, support = 3.72, residual support = 125.4: T QE PHE 51 - HB2 PHE 51 4.48 +/- 0.04 77.256% * 99.9837% (0.90 10.00 3.72 125.38) = 99.995% kept HD2 HIS 80 - HB2 PHE 51 7.84 +/- 1.48 22.744% * 0.0163% (0.15 1.00 0.02 25.92) = 0.005% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 2155 (8.25, 2.94, 43.16 ppm): 5 chemical-shift based assignments, quality = 0.641, support = 5.1, residual support = 41.5: HN ASP- 52 - HB2 PHE 51 3.93 +/- 0.48 56.882% * 86.3930% (0.69 5.30 44.54) = 90.699% kept HN ASP- 55 - HB2 PHE 51 4.73 +/- 1.01 40.123% * 12.5277% (0.17 3.19 11.55) = 9.277% kept HN ASP- 70 - HB2 PHE 51 12.73 +/- 1.33 1.935% * 0.4332% (0.92 0.02 0.02) = 0.015% HN ASP- 90 - HB2 PHE 51 17.53 +/- 2.53 0.934% * 0.4449% (0.94 0.02 0.02) = 0.008% HN THR 111 - HB2 PHE 51 43.03 +/-13.76 0.126% * 0.2012% (0.43 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 2156 (8.80, 2.94, 43.16 ppm): 2 chemical-shift based assignments, quality = 0.948, support = 4.04, residual support = 33.4: HN ARG+ 78 - HB2 PHE 51 3.06 +/- 0.93 97.778% * 99.8624% (0.95 4.04 33.39) = 99.997% kept HN THR 62 - HB2 PHE 51 13.55 +/- 0.90 2.222% * 0.1376% (0.26 0.02 0.02) = 0.003% Distance limit 5.21 A violated in 0 structures by 0.01 A, kept. Peak 2157 (9.77, 2.94, 43.16 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 6.42, residual support = 125.4: O HN PHE 51 - HB2 PHE 51 2.42 +/- 0.40 100.000% *100.0000% (0.73 10.0 6.42 125.38) = 100.000% kept Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 2158 (6.71, 2.71, 43.16 ppm): 2 chemical-shift based assignments, quality = 0.596, support = 5.21, residual support = 125.4: O T QD PHE 51 - HB3 PHE 51 2.46 +/- 0.18 98.199% * 99.8524% (0.60 10.0 10.00 5.22 125.38) = 99.997% kept QD TYR 5 - HB3 PHE 51 9.92 +/- 0.86 1.801% * 0.1476% (0.88 1.0 1.00 0.02 0.02) = 0.003% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 2159 (8.25, 2.71, 43.16 ppm): 5 chemical-shift based assignments, quality = 0.672, support = 5.87, residual support = 42.0: HN ASP- 52 - HB3 PHE 51 3.09 +/- 0.63 56.398% * 89.1895% (0.71 6.12 44.54) = 92.378% kept HN ASP- 55 - HB3 PHE 51 3.69 +/- 0.77 42.097% * 9.8457% (0.17 2.80 11.55) = 7.612% kept HN ASP- 70 - HB3 PHE 51 12.63 +/- 1.50 0.978% * 0.3872% (0.95 0.02 0.02) = 0.007% HN ASP- 90 - HB3 PHE 51 18.22 +/- 2.88 0.394% * 0.3977% (0.97 0.02 0.02) = 0.003% HN THR 111 - HB3 PHE 51 43.30 +/-13.80 0.133% * 0.1799% (0.44 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 2160 (9.78, 2.71, 43.16 ppm): 1 chemical-shift based assignment, quality = 0.948, support = 6.29, residual support = 125.4: O HN PHE 51 - HB3 PHE 51 3.39 +/- 0.32 100.000% *100.0000% (0.95 10.0 6.29 125.38) = 100.000% kept Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 2164 (7.85, 3.76, 46.40 ppm): 8 chemical-shift based assignments, quality = 0.361, support = 3.05, residual support = 16.1: O HN GLY 53 - HA2 GLY 53 2.68 +/- 0.25 53.315% * 93.1915% (0.38 10.0 2.91 15.47) = 94.394% kept O HN GLY 40 - HA2 GLY 40 2.83 +/- 0.07 45.727% * 6.4522% (0.03 10.0 5.35 27.25) = 5.605% kept HN VAL 97 - HA2 GLY 40 23.06 +/- 8.25 0.590% * 0.0473% (0.19 1.0 0.02 0.02) = 0.001% HN VAL 97 - HA2 GLY 53 26.53 +/- 6.49 0.108% * 0.1756% (0.72 1.0 0.02 0.02) = 0.000% HN GLY 40 - HA2 GLY 53 23.19 +/- 1.61 0.085% * 0.0240% (0.10 1.0 0.02 0.02) = 0.000% HN GLY 53 - HA2 GLY 40 23.96 +/- 1.57 0.079% * 0.0251% (0.10 1.0 0.02 0.02) = 0.000% HN LYS+ 118 - HA2 GLY 53 61.87 +/-18.87 0.028% * 0.0665% (0.27 1.0 0.02 0.02) = 0.000% HN LYS+ 118 - HA2 GLY 40 60.06 +/-18.10 0.069% * 0.0179% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 2165 (8.30, 3.76, 46.40 ppm): 12 chemical-shift based assignments, quality = 0.314, support = 3.41, residual support = 28.9: HN ASP- 55 - HA2 GLY 53 4.72 +/- 0.38 33.708% * 64.5380% (0.41 3.08 17.48) = 68.929% kept HN VAL 39 - HA2 GLY 40 4.83 +/- 0.17 31.796% * 21.7363% (0.08 5.31 76.09) = 21.898% kept HN GLN 56 - HA2 GLY 53 5.24 +/- 0.47 25.179% * 11.3779% (0.16 1.38 1.99) = 9.077% kept HN SER 103 - HA2 GLY 53 30.37 +/-10.11 2.682% * 0.5084% (0.50 0.02 0.02) = 0.043% HN MET 102 - HA2 GLY 53 29.66 +/- 9.32 0.831% * 0.7254% (0.71 0.02 0.02) = 0.019% HN LEU 28 - HA2 GLY 53 15.83 +/- 2.68 1.618% * 0.2525% (0.25 0.02 0.02) = 0.013% HN MET 102 - HA2 GLY 40 26.68 +/- 9.70 1.676% * 0.1953% (0.19 0.02 0.02) = 0.010% HN VAL 39 - HA2 GLY 53 21.20 +/- 1.48 0.395% * 0.3043% (0.30 0.02 0.02) = 0.004% HN SER 103 - HA2 GLY 40 26.86 +/-10.12 0.855% * 0.1368% (0.13 0.02 0.02) = 0.004% HN LEU 28 - HA2 GLY 40 19.12 +/- 2.20 0.696% * 0.0680% (0.07 0.02 0.02) = 0.001% HN ASP- 55 - HA2 GLY 40 23.98 +/- 1.57 0.270% * 0.1128% (0.11 0.02 0.02) = 0.001% HN GLN 56 - HA2 GLY 40 23.69 +/- 2.08 0.294% * 0.0444% (0.04 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 2166 (7.84, 4.01, 46.40 ppm): 3 chemical-shift based assignments, quality = 0.588, support = 2.91, residual support = 15.5: O HN GLY 53 - HA1 GLY 53 2.62 +/- 0.26 99.698% * 99.8740% (0.59 10.0 2.91 15.47) = 100.000% kept HN VAL 97 - HA1 GLY 53 25.55 +/- 6.14 0.245% * 0.1042% (0.61 1.0 0.02 0.02) = 0.000% HN LYS+ 118 - HA1 GLY 53 61.29 +/-18.44 0.057% * 0.0218% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 2168 (4.85, 2.45, 41.87 ppm): 5 chemical-shift based assignments, quality = 0.171, support = 2.63, residual support = 38.1: O HA ASP- 54 - HB3 ASP- 54 2.82 +/- 0.18 97.660% * 99.6887% (0.17 10.0 2.63 38.12) = 99.998% kept HA ILE 79 - HB3 ASP- 54 12.54 +/- 1.25 1.266% * 0.1078% (0.19 1.0 0.02 0.02) = 0.001% HA THR 10 - HB3 ASP- 54 16.21 +/- 2.37 0.645% * 0.0937% (0.16 1.0 0.02 0.02) = 0.001% HA ASN 12 - HB3 ASP- 54 20.57 +/- 1.71 0.274% * 0.0444% (0.08 1.0 0.02 0.02) = 0.000% HA ASP- 83 - HB3 ASP- 54 24.47 +/- 0.95 0.156% * 0.0655% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 2169 (4.85, 2.88, 41.87 ppm): 5 chemical-shift based assignments, quality = 0.149, support = 2.31, residual support = 38.1: O HA ASP- 54 - HB2 ASP- 54 2.84 +/- 0.23 97.291% * 99.6008% (0.15 10.0 2.31 38.12) = 99.997% kept HA ILE 79 - HB2 ASP- 54 12.59 +/- 1.55 1.415% * 0.1230% (0.18 1.0 0.02 0.02) = 0.002% HA THR 10 - HB2 ASP- 54 15.99 +/- 2.45 0.785% * 0.1359% (0.20 1.0 0.02 0.02) = 0.001% HA ASN 12 - HB2 ASP- 54 20.17 +/- 2.22 0.336% * 0.0887% (0.13 1.0 0.02 0.02) = 0.000% HA ASP- 83 - HB2 ASP- 54 24.22 +/- 1.24 0.173% * 0.0515% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 2170 (8.07, 2.88, 41.87 ppm): 7 chemical-shift based assignments, quality = 0.185, support = 3.9, residual support = 38.1: O HN ASP- 54 - HB2 ASP- 54 3.66 +/- 0.28 92.771% * 99.6457% (0.18 10.0 3.90 38.12) = 99.997% kept HN LEU 71 - HB2 ASP- 54 14.38 +/- 1.94 1.875% * 0.0417% (0.08 1.0 0.02 0.02) = 0.001% HN THR 106 - HB2 ASP- 54 35.36 +/-11.95 3.385% * 0.0220% (0.04 1.0 0.02 0.02) = 0.001% HN ASP- 30 - HB2 ASP- 54 21.07 +/- 1.64 0.548% * 0.1101% (0.20 1.0 0.02 0.02) = 0.001% HN PHE 91 - HB2 ASP- 54 22.34 +/- 4.27 0.689% * 0.0719% (0.13 1.0 0.02 0.02) = 0.001% HN LEU 35 - HB2 ASP- 54 20.05 +/- 1.48 0.617% * 0.0629% (0.12 1.0 0.02 0.02) = 0.000% HN VAL 114 - HB2 ASP- 54 53.37 +/-15.79 0.115% * 0.0457% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.06 A, kept. Peak 2171 (8.07, 2.45, 41.87 ppm): 7 chemical-shift based assignments, quality = 0.166, support = 4.52, residual support = 38.1: O HN ASP- 54 - HB3 ASP- 54 3.30 +/- 0.18 93.143% * 99.6457% (0.17 10.0 4.52 38.12) = 99.997% kept HN THR 106 - HB3 ASP- 54 35.40 +/-12.29 3.841% * 0.0220% (0.04 1.0 0.02 0.02) = 0.001% HN LEU 71 - HB3 ASP- 54 13.59 +/- 2.05 1.642% * 0.0417% (0.07 1.0 0.02 0.02) = 0.001% HN ASP- 30 - HB3 ASP- 54 20.53 +/- 1.72 0.444% * 0.1101% (0.18 1.0 0.02 0.02) = 0.001% HN LEU 35 - HB3 ASP- 54 19.79 +/- 1.25 0.466% * 0.0629% (0.10 1.0 0.02 0.02) = 0.000% HN PHE 91 - HB3 ASP- 54 22.83 +/- 4.07 0.385% * 0.0719% (0.12 1.0 0.02 0.02) = 0.000% HN VAL 114 - HB3 ASP- 54 53.26 +/-16.09 0.081% * 0.0457% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.01 A, kept. Peak 2172 (8.25, 2.45, 41.87 ppm): 5 chemical-shift based assignments, quality = 0.168, support = 0.02, residual support = 0.02: HN ASP- 52 - HB3 ASP- 54 6.64 +/- 0.80 83.748% * 25.8306% (0.17 0.02 0.02) = 87.280% kept HN ASP- 70 - HB3 ASP- 54 14.65 +/- 1.97 8.819% * 22.4062% (0.15 0.02 0.02) = 7.973% kept HN ASP- 90 - HB3 ASP- 54 23.63 +/- 3.45 2.618% * 27.0045% (0.18 0.02 0.02) = 2.852% kept HN THR 111 - HB3 ASP- 54 45.53 +/-14.83 1.484% * 19.2210% (0.13 0.02 0.02) = 1.151% kept HN ASP- 93 - HB3 ASP- 54 24.41 +/- 5.85 3.331% * 5.5376% (0.04 0.02 0.02) = 0.744% kept Distance limit 3.91 A violated in 20 structures by 2.71 A, eliminated. Peak unassigned. Peak 2173 (2.39, 2.96, 40.57 ppm): 1 chemical-shift based assignment, quality = 0.927, support = 2.22, residual support = 29.0: O T HB3 ASP- 55 - HB2 ASP- 55 1.75 +/- 0.00 100.000% *100.0000% (0.93 10.0 10.00 2.22 29.02) = 100.000% kept Distance limit 2.61 A violated in 0 structures by 0.00 A, kept. Peak 2174 (2.96, 2.40, 40.57 ppm): 9 chemical-shift based assignments, quality = 0.927, support = 2.22, residual support = 29.0: O T HB2 ASP- 55 - HB3 ASP- 55 1.75 +/- 0.00 96.750% * 94.1806% (0.93 10.0 10.00 2.22 29.02) = 99.888% kept HB2 PHE 51 - HB3 ASP- 55 6.70 +/- 0.98 2.192% * 4.6233% (0.71 1.0 1.00 1.27 11.55) = 0.111% kept T HG2 MET 26 - HB3 ASP- 55 20.64 +/- 2.21 0.072% * 0.8989% (0.88 1.0 10.00 0.02 0.02) = 0.001% HE3 LYS+ 58 - HB3 ASP- 55 10.46 +/- 1.62 0.601% * 0.0500% (0.49 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 91 - HB3 ASP- 55 19.06 +/- 5.01 0.185% * 0.0500% (0.49 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 107 - HB3 ASP- 55 36.77 +/-11.80 0.060% * 0.0761% (0.75 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 33 - HB3 ASP- 55 23.68 +/- 1.23 0.040% * 0.0500% (0.49 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 33 - HB3 ASP- 55 24.29 +/- 1.77 0.039% * 0.0500% (0.49 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 32 - HB3 ASP- 55 20.90 +/- 1.45 0.060% * 0.0212% (0.21 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 2175 (8.25, 2.40, 40.57 ppm): 4 chemical-shift based assignments, quality = 0.773, support = 0.02, residual support = 0.02: HN ASP- 52 - HB3 ASP- 55 7.27 +/- 0.90 84.137% * 24.6383% (0.75 0.02 0.02) = 82.090% kept HN ASP- 90 - HB3 ASP- 55 19.95 +/- 3.76 7.201% * 30.7695% (0.94 0.02 0.02) = 8.774% kept HN ASP- 70 - HB3 ASP- 55 16.91 +/- 1.62 7.406% * 28.4038% (0.86 0.02 0.02) = 8.330% kept HN THR 111 - HB3 ASP- 55 44.57 +/-13.92 1.256% * 16.1885% (0.49 0.02 0.02) = 0.805% kept Distance limit 4.11 A violated in 20 structures by 3.13 A, eliminated. Peak unassigned. Peak 2176 (8.26, 4.32, 56.10 ppm): 18 chemical-shift based assignments, quality = 0.445, support = 4.19, residual support = 28.4: O HN ASP- 55 - HA ASP- 55 2.40 +/- 0.25 77.141% * 78.9973% (0.45 10.0 4.22 29.02) = 96.956% kept HN ASP- 70 - HA LYS+ 66 5.45 +/- 0.60 9.272% * 12.1275% (0.36 1.0 3.80 14.13) = 1.789% kept HN ASP- 52 - HA ASP- 55 5.29 +/- 1.12 9.572% * 8.2155% (0.37 1.0 2.48 0.02) = 1.251% kept HN ASP- 70 - HA ASP- 55 15.03 +/- 1.55 0.352% * 0.1667% (0.94 1.0 0.02 0.02) = 0.001% HN ASP- 90 - HA ASP- 55 18.67 +/- 3.43 0.294% * 0.1347% (0.76 1.0 0.02 0.02) = 0.001% HN ASP- 70 - HA ASN 29 11.38 +/- 0.84 0.885% * 0.0389% (0.22 1.0 0.02 0.02) = 0.001% HN SER 103 - HA ASP- 55 27.91 +/- 9.03 0.566% * 0.0601% (0.34 1.0 0.02 0.02) = 0.001% HN ASP- 52 - HA LYS+ 66 14.19 +/- 1.60 0.520% * 0.0253% (0.14 1.0 0.02 0.02) = 0.000% HN ASP- 55 - HA LYS+ 66 18.02 +/- 1.75 0.213% * 0.0302% (0.17 1.0 0.02 0.02) = 0.000% HN ASP- 52 - HA ASN 29 15.31 +/- 1.22 0.369% * 0.0154% (0.09 1.0 0.02 0.02) = 0.000% HN ASP- 90 - HA ASN 29 22.31 +/- 2.89 0.117% * 0.0315% (0.18 1.0 0.02 0.02) = 0.000% HN ASP- 55 - HA ASN 29 18.91 +/- 1.35 0.176% * 0.0185% (0.10 1.0 0.02 0.02) = 0.000% HN ASP- 90 - HA LYS+ 66 27.70 +/- 2.77 0.061% * 0.0515% (0.29 1.0 0.02 0.02) = 0.000% HN SER 103 - HA ASN 29 27.98 +/- 8.16 0.127% * 0.0140% (0.08 1.0 0.02 0.02) = 0.000% HN SER 103 - HA LYS+ 66 31.22 +/- 8.60 0.073% * 0.0230% (0.13 1.0 0.02 0.02) = 0.000% HN THR 111 - HA ASP- 55 43.82 +/-13.81 0.050% * 0.0309% (0.17 1.0 0.02 0.02) = 0.000% HN THR 111 - HA LYS+ 66 44.39 +/-15.58 0.109% * 0.0118% (0.07 1.0 0.02 0.02) = 0.000% HN THR 111 - HA ASN 29 42.15 +/-14.75 0.103% * 0.0072% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 2177 (9.24, 4.32, 56.10 ppm): 9 chemical-shift based assignments, quality = 0.86, support = 0.02, residual support = 0.02: HN HIS 80 - HA ASP- 55 9.07 +/- 1.23 31.769% * 21.7325% (1.00 0.02 0.02) = 44.800% kept HN GLY 76 - HA ASP- 55 10.87 +/- 1.68 19.826% * 19.5338% (0.90 0.02 0.02) = 25.129% kept HN ASP- 6 - HA ASP- 55 13.45 +/- 2.25 11.453% * 20.6038% (0.94 0.02 0.02) = 15.311% kept HN HIS 80 - HA ASN 29 13.18 +/- 1.62 11.715% * 5.0771% (0.23 0.02 0.02) = 3.859% kept HN HIS 80 - HA LYS+ 66 16.52 +/- 1.15 5.322% * 8.3164% (0.38 0.02 0.02) = 2.872% kept HN ASP- 6 - HA LYS+ 66 16.57 +/- 0.64 5.321% * 7.8845% (0.36 0.02 0.02) = 2.722% kept HN GLY 76 - HA LYS+ 66 17.25 +/- 0.81 4.781% * 7.4750% (0.34 0.02 0.02) = 2.319% kept HN ASP- 6 - HA ASN 29 17.14 +/- 1.18 4.959% * 4.8135% (0.22 0.02 0.02) = 1.549% kept HN GLY 76 - HA ASN 29 17.82 +/- 1.62 4.855% * 4.5635% (0.21 0.02 0.02) = 1.438% kept Distance limit 3.36 A violated in 20 structures by 4.65 A, eliminated. Peak unassigned. Peak 2178 (8.26, 2.96, 40.57 ppm): 6 chemical-shift based assignments, quality = 0.419, support = 3.92, residual support = 28.9: O HN ASP- 55 - HB2 ASP- 55 3.64 +/- 0.32 81.524% * 97.5944% (0.42 10.0 3.93 29.02) = 99.657% kept HN ASP- 52 - HB2 ASP- 55 7.10 +/- 0.93 13.970% * 1.9209% (0.35 1.0 0.47 0.02) = 0.336% kept HN ASP- 70 - HB2 ASP- 55 16.68 +/- 1.33 0.963% * 0.2059% (0.88 1.0 0.02 0.02) = 0.002% HN SER 103 - HB2 ASP- 55 28.66 +/- 9.40 2.525% * 0.0743% (0.32 1.0 0.02 0.02) = 0.002% HN ASP- 90 - HB2 ASP- 55 19.94 +/- 3.86 0.746% * 0.1664% (0.71 1.0 0.02 0.02) = 0.002% HN THR 111 - HB2 ASP- 55 44.57 +/-13.96 0.272% * 0.0381% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.01 A, kept. Peak 2179 (2.06, 4.40, 54.49 ppm): 8 chemical-shift based assignments, quality = 0.718, support = 6.56, residual support = 233.6: O T HB2 GLN 56 - HA GLN 56 2.50 +/- 0.15 53.268% * 81.2664% (0.82 10.0 10.00 6.32 233.61) = 84.006% kept O T HG3 GLN 56 - HA GLN 56 2.82 +/- 0.59 44.646% * 18.4582% (0.19 10.0 10.00 7.83 233.61) = 15.992% kept HB2 LEU 31 - HA GLN 56 14.34 +/- 1.04 0.286% * 0.0822% (0.83 1.0 1.00 0.02 0.02) = 0.000% HB VAL 38 - HA GLN 56 17.60 +/- 2.63 0.258% * 0.0822% (0.83 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 49 - HA GLN 56 9.91 +/- 0.88 0.893% * 0.0207% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB VAL 43 - HA GLN 56 19.12 +/- 2.14 0.144% * 0.0664% (0.67 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 28 - HA GLN 56 15.14 +/- 1.86 0.266% * 0.0128% (0.13 1.0 1.00 0.02 0.02) = 0.000% QG MET 96 - HA GLN 56 20.77 +/- 6.12 0.239% * 0.0112% (0.11 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 2180 (1.91, 4.40, 54.49 ppm): 9 chemical-shift based assignments, quality = 0.724, support = 7.13, residual support = 233.6: O T HB3 GLN 56 - HA GLN 56 2.92 +/- 0.19 84.691% * 98.6126% (0.72 10.0 10.00 7.14 233.61) = 99.981% kept QB GLU- 94 - HA GLN 56 18.95 +/- 6.88 10.056% * 0.1127% (0.83 1.0 1.00 0.02 0.02) = 0.014% T HB3 LYS+ 33 - HA GLN 56 19.57 +/- 1.44 0.297% * 1.0196% (0.75 1.0 10.00 0.02 0.02) = 0.004% HB2 LYS+ 66 - HA GLN 56 15.29 +/- 2.39 0.721% * 0.1134% (0.83 1.0 1.00 0.02 0.02) = 0.001% HB2 LEU 71 - HA GLN 56 11.04 +/- 1.89 1.905% * 0.0199% (0.15 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 89 - HA GLN 56 16.03 +/- 4.62 1.106% * 0.0225% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 19 - HA GLN 56 18.44 +/- 3.01 0.454% * 0.0467% (0.34 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 101 - HA GLN 56 23.38 +/- 6.40 0.442% * 0.0351% (0.26 1.0 1.00 0.02 0.02) = 0.000% HB VAL 39 - HA GLN 56 19.22 +/- 1.72 0.327% * 0.0175% (0.13 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 2181 (8.30, 4.40, 54.49 ppm): 6 chemical-shift based assignments, quality = 0.313, support = 6.7, residual support = 219.1: O HN GLN 56 - HA GLN 56 2.88 +/- 0.05 78.657% * 77.3911% (0.31 10.0 6.77 233.61) = 93.329% kept HN ASP- 55 - HA GLN 56 4.64 +/- 0.31 19.706% * 22.0706% (0.31 1.0 5.70 15.49) = 6.668% kept HN MET 102 - HA GLN 56 26.80 +/- 7.39 0.340% * 0.2044% (0.83 1.0 0.02 0.02) = 0.001% HN LEU 28 - HA GLN 56 16.24 +/- 1.89 0.523% * 0.1085% (0.44 1.0 0.02 0.02) = 0.001% HN SER 103 - HA GLN 56 27.97 +/- 7.70 0.439% * 0.1004% (0.41 1.0 0.02 0.02) = 0.001% HN VAL 39 - HA GLN 56 19.04 +/- 2.18 0.335% * 0.1251% (0.51 1.0 0.02 0.02) = 0.001% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 2182 (8.59, 4.40, 54.49 ppm): 6 chemical-shift based assignments, quality = 0.669, support = 8.69, residual support = 81.1: O HN LEU 57 - HA GLN 56 2.35 +/- 0.17 97.325% * 99.7212% (0.67 10.0 8.69 81.12) = 99.999% kept HN LEU 61 - HA GLN 56 12.17 +/- 0.82 0.776% * 0.0606% (0.41 1.0 0.02 0.02) = 0.000% HN GLU- 19 - HA GLN 56 17.58 +/- 2.94 0.389% * 0.1178% (0.79 1.0 0.02 0.02) = 0.000% HN GLU- 94 - HA GLN 56 20.34 +/- 7.06 1.004% * 0.0169% (0.11 1.0 0.02 0.02) = 0.000% HN VAL 82 - HA GLN 56 15.19 +/- 0.99 0.421% * 0.0277% (0.19 1.0 0.02 0.02) = 0.000% HN MET 1 - HA GLN 56 25.63 +/- 2.21 0.085% * 0.0558% (0.37 1.0 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 2183 (8.30, 2.06, 28.93 ppm): 6 chemical-shift based assignments, quality = 0.344, support = 5.08, residual support = 220.1: O HN GLN 56 - HB2 GLN 56 3.48 +/- 0.49 74.853% * 81.2877% (0.34 10.0 5.12 233.61) = 93.829% kept HN ASP- 55 - HB2 GLN 56 5.34 +/- 0.52 22.030% * 18.1469% (0.34 1.0 4.46 15.49) = 6.165% kept HN LEU 28 - HB2 GLN 56 15.92 +/- 2.33 1.178% * 0.1140% (0.48 1.0 0.02 0.02) = 0.002% HN MET 102 - HB2 GLN 56 27.66 +/- 7.44 0.519% * 0.2147% (0.91 1.0 0.02 0.02) = 0.002% HN VAL 39 - HB2 GLN 56 19.94 +/- 2.57 0.723% * 0.1314% (0.56 1.0 0.02 0.02) = 0.001% HN SER 103 - HB2 GLN 56 28.79 +/- 7.78 0.697% * 0.1054% (0.45 1.0 0.02 0.02) = 0.001% Distance limit 3.79 A violated in 0 structures by 0.01 A, kept. Peak 2184 (8.59, 2.06, 28.93 ppm): 6 chemical-shift based assignments, quality = 0.733, support = 6.82, residual support = 81.1: HN LEU 57 - HB2 GLN 56 3.32 +/- 0.75 92.346% * 99.1867% (0.73 6.82 81.12) = 99.989% kept HN LEU 61 - HB2 GLN 56 12.52 +/- 1.63 2.437% * 0.1768% (0.45 0.02 0.02) = 0.005% HN GLU- 19 - HB2 GLN 56 18.87 +/- 2.56 0.702% * 0.3436% (0.87 0.02 0.02) = 0.003% HN GLU- 94 - HB2 GLN 56 21.70 +/- 6.82 3.185% * 0.0492% (0.12 0.02 0.02) = 0.002% HN VAL 82 - HB2 GLN 56 16.71 +/- 1.18 0.911% * 0.0809% (0.20 0.02 0.02) = 0.001% HN MET 1 - HB2 GLN 56 25.12 +/- 2.61 0.419% * 0.1629% (0.41 0.02 0.02) = 0.001% Distance limit 4.48 A violated in 0 structures by 0.02 A, kept. Peak 2185 (8.31, 1.92, 28.93 ppm): 9 chemical-shift based assignments, quality = 0.659, support = 6.24, residual support = 231.2: O HN GLN 56 - HB3 GLN 56 2.62 +/- 0.34 78.188% * 95.3278% (0.66 10.0 6.26 233.61) = 98.890% kept HN ASP- 55 - HB3 GLN 56 4.29 +/- 0.50 19.815% * 4.2126% (0.12 1.0 4.74 15.49) = 1.108% kept HN LEU 28 - HB3 GLN 56 15.85 +/- 2.19 0.589% * 0.1139% (0.79 1.0 0.02 0.02) = 0.001% HN VAL 39 - HB3 GLN 56 20.09 +/- 2.00 0.299% * 0.1212% (0.85 1.0 0.02 0.02) = 0.000% HN MET 102 - HB3 GLN 56 27.93 +/- 7.80 0.244% * 0.1003% (0.70 1.0 0.02 0.02) = 0.000% HN SER 103 - HB3 GLN 56 28.98 +/- 8.29 0.375% * 0.0260% (0.18 1.0 0.02 0.02) = 0.000% HN GLU- 101 - HB3 GLN 56 26.35 +/- 7.45 0.209% * 0.0327% (0.23 1.0 0.02 0.02) = 0.000% HN ASP- 83 - HB3 GLN 56 20.72 +/- 1.03 0.203% * 0.0327% (0.23 1.0 0.02 0.02) = 0.000% HN ASP- 112 - HB3 GLN 56 47.27 +/-14.47 0.077% * 0.0327% (0.23 1.0 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 2186 (8.59, 1.92, 28.93 ppm): 6 chemical-shift based assignments, quality = 0.733, support = 7.32, residual support = 81.1: HN LEU 57 - HB3 GLN 56 4.15 +/- 0.39 90.370% * 99.2417% (0.73 7.32 81.12) = 99.985% kept HN LEU 61 - HB3 GLN 56 12.97 +/- 1.23 3.351% * 0.1649% (0.45 0.02 0.02) = 0.006% HN GLU- 19 - HB3 GLN 56 18.29 +/- 2.26 1.301% * 0.3204% (0.87 0.02 0.02) = 0.005% HN GLU- 94 - HB3 GLN 56 22.20 +/- 6.71 3.034% * 0.0458% (0.12 0.02 0.02) = 0.002% HN VAL 82 - HB3 GLN 56 17.05 +/- 0.76 1.345% * 0.0754% (0.20 0.02 0.02) = 0.001% HN MET 1 - HB3 GLN 56 24.17 +/- 2.62 0.600% * 0.1518% (0.41 0.02 0.02) = 0.001% Distance limit 4.21 A violated in 0 structures by 0.12 A, kept. Peak 2187 (6.87, 2.31, 34.43 ppm): 3 chemical-shift based assignments, quality = 0.89, support = 4.69, residual support = 232.9: O HE22 GLN 56 - HG2 GLN 56 3.94 +/- 0.25 75.375% * 98.1457% (0.89 10.0 4.70 233.61) = 99.699% kept HN GLY 59 - HG2 GLN 56 8.55 +/- 1.47 11.550% * 1.2658% (0.16 1.0 1.42 0.02) = 0.197% kept QE TYR 77 - HG2 GLN 56 7.74 +/- 1.17 13.075% * 0.5884% (0.14 1.0 0.75 0.84) = 0.104% kept Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 2188 (7.58, 2.31, 34.43 ppm): 4 chemical-shift based assignments, quality = 0.741, support = 5.9, residual support = 233.6: O HE21 GLN 56 - HG2 GLN 56 3.44 +/- 0.39 95.712% * 99.8416% (0.74 10.0 5.90 233.61) = 99.997% kept HN ASP- 75 - HG2 GLN 56 14.31 +/- 1.61 1.608% * 0.0807% (0.60 1.0 0.02 0.02) = 0.001% HN TYR 77 - HG2 GLN 56 12.76 +/- 1.05 2.096% * 0.0559% (0.41 1.0 0.02 0.84) = 0.001% HN LYS+ 21 - HG2 GLN 56 19.93 +/- 1.52 0.584% * 0.0218% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.02 A, kept. Peak 2189 (8.30, 2.31, 34.43 ppm): 6 chemical-shift based assignments, quality = 0.347, support = 6.26, residual support = 180.1: HN GLN 56 - HG2 GLN 56 3.98 +/- 0.28 68.964% * 54.1488% (0.35 6.55 233.61) = 75.459% kept HN ASP- 55 - HG2 GLN 56 5.60 +/- 0.56 27.146% * 44.7003% (0.35 5.40 15.49) = 24.520% kept HN LEU 28 - HG2 GLN 56 16.50 +/- 3.00 1.499% * 0.2319% (0.49 0.02 0.02) = 0.007% HN MET 102 - HG2 GLN 56 28.06 +/- 7.99 0.727% * 0.4370% (0.92 0.02 0.02) = 0.006% HN VAL 39 - HG2 GLN 56 20.86 +/- 2.75 0.757% * 0.2674% (0.56 0.02 0.02) = 0.004% HN SER 103 - HG2 GLN 56 29.17 +/- 8.21 0.907% * 0.2146% (0.45 0.02 0.02) = 0.004% Distance limit 3.76 A violated in 0 structures by 0.17 A, kept. Peak 2190 (8.59, 2.31, 34.43 ppm): 5 chemical-shift based assignments, quality = 0.415, support = 7.9, residual support = 81.1: HN LEU 57 - HG2 GLN 56 4.29 +/- 0.82 90.043% * 99.0418% (0.41 7.90 81.12) = 99.977% kept HN GLU- 94 - HG2 GLN 56 22.13 +/- 7.30 4.114% * 0.2099% (0.35 0.02 0.02) = 0.010% HN GLU- 19 - HG2 GLN 56 19.58 +/- 2.75 1.241% * 0.5397% (0.89 0.02 0.02) = 0.008% HN LEU 61 - HG2 GLN 56 13.26 +/- 1.94 4.019% * 0.1107% (0.18 0.02 0.02) = 0.005% HN MET 1 - HG2 GLN 56 25.49 +/- 2.97 0.583% * 0.0979% (0.16 0.02 0.02) = 0.001% Distance limit 4.58 A violated in 0 structures by 0.14 A, kept. Peak 2191 (7.58, 2.09, 34.43 ppm): 4 chemical-shift based assignments, quality = 0.741, support = 5.76, residual support = 233.6: O HE21 GLN 56 - HG3 GLN 56 3.01 +/- 0.50 96.436% * 99.8416% (0.74 10.0 5.76 233.61) = 99.998% kept HN ASP- 75 - HG3 GLN 56 13.67 +/- 1.48 1.345% * 0.0807% (0.60 1.0 0.02 0.02) = 0.001% HN TYR 77 - HG3 GLN 56 12.02 +/- 0.90 1.779% * 0.0559% (0.41 1.0 0.02 0.84) = 0.001% HN LYS+ 21 - HG3 GLN 56 19.24 +/- 1.55 0.441% * 0.0218% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.01 A, kept. Peak 2192 (6.87, 2.09, 34.43 ppm): 3 chemical-shift based assignments, quality = 0.891, support = 4.37, residual support = 233.0: O HE22 GLN 56 - HG3 GLN 56 3.63 +/- 0.49 73.856% * 98.2503% (0.89 10.0 4.38 233.61) = 99.730% kept HN GLY 59 - HG3 GLN 56 8.33 +/- 1.42 8.921% * 1.2672% (0.16 1.0 1.42 0.02) = 0.155% kept QE TYR 77 - HG3 GLN 56 7.20 +/- 1.46 17.223% * 0.4825% (0.14 1.0 0.61 0.84) = 0.114% kept Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 2193 (8.30, 2.09, 34.43 ppm): 6 chemical-shift based assignments, quality = 0.347, support = 6.43, residual support = 185.2: HN GLN 56 - HG3 GLN 56 3.18 +/- 0.73 71.957% * 54.7454% (0.35 6.72 233.61) = 77.803% kept HN ASP- 55 - HG3 GLN 56 4.73 +/- 1.03 25.457% * 44.1206% (0.35 5.41 15.49) = 22.183% kept HN LEU 28 - HG3 GLN 56 16.34 +/- 3.10 1.136% * 0.2285% (0.49 0.02 0.02) = 0.005% HN MET 102 - HG3 GLN 56 27.76 +/- 8.24 0.404% * 0.4305% (0.92 0.02 0.02) = 0.003% HN SER 103 - HG3 GLN 56 28.82 +/- 8.62 0.630% * 0.2114% (0.45 0.02 0.02) = 0.003% HN VAL 39 - HG3 GLN 56 20.51 +/- 2.53 0.416% * 0.2635% (0.56 0.02 0.02) = 0.002% Distance limit 3.68 A violated in 0 structures by 0.11 A, kept. Peak 2194 (8.59, 2.09, 34.43 ppm): 6 chemical-shift based assignments, quality = 0.741, support = 7.74, residual support = 81.1: HN LEU 57 - HG3 GLN 56 4.14 +/- 0.51 90.318% * 99.2829% (0.74 7.74 81.12) = 99.986% kept HN LEU 61 - HG3 GLN 56 13.21 +/- 1.60 3.119% * 0.1559% (0.45 0.02 0.02) = 0.005% HN GLU- 19 - HG3 GLN 56 18.81 +/- 2.70 1.431% * 0.3030% (0.87 0.02 0.02) = 0.005% HN GLU- 94 - HG3 GLN 56 21.84 +/- 7.24 3.293% * 0.0433% (0.13 0.02 0.02) = 0.002% HN VAL 82 - HG3 GLN 56 17.18 +/- 0.93 1.369% * 0.0713% (0.21 0.02 0.02) = 0.001% HN MET 1 - HG3 GLN 56 25.06 +/- 2.84 0.470% * 0.1436% (0.41 0.02 0.02) = 0.001% Distance limit 4.57 A violated in 0 structures by 0.05 A, kept. Peak 2195 (6.72, 3.42, 56.10 ppm): 2 chemical-shift based assignments, quality = 0.672, support = 9.64, residual support = 134.0: T QD PHE 51 - HA LEU 57 2.48 +/- 0.45 98.552% * 99.9036% (0.67 10.00 9.64 133.98) = 99.999% kept QD TYR 5 - HA LEU 57 10.80 +/- 0.76 1.448% * 0.0964% (0.65 1.00 0.02 0.02) = 0.001% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 2196 (6.90, 3.42, 56.10 ppm): 2 chemical-shift based assignments, quality = 0.686, support = 6.56, residual support = 121.4: HN GLY 59 - HA LEU 57 3.57 +/- 0.24 97.667% * 99.8748% (0.69 6.56 121.43) = 99.997% kept HD22 ASN 88 - HA LEU 57 16.78 +/- 3.14 2.333% * 0.1252% (0.28 0.02 0.02) = 0.003% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 2197 (8.59, 3.42, 56.10 ppm): 5 chemical-shift based assignments, quality = 0.307, support = 8.46, residual support = 279.2: O HN LEU 57 - HA LEU 57 2.86 +/- 0.04 92.524% * 97.9532% (0.31 10.0 8.46 279.44) = 99.925% kept HN LEU 61 - HA LEU 57 8.48 +/- 0.50 3.699% * 1.7157% (0.14 1.0 0.79 0.43) = 0.070% HN GLU- 94 - HA LEU 57 19.55 +/- 6.59 2.731% * 0.0820% (0.26 1.0 0.02 0.02) = 0.002% HN GLU- 19 - HA LEU 57 15.73 +/- 2.49 0.877% * 0.2109% (0.66 1.0 0.02 0.02) = 0.002% HN MET 1 - HA LEU 57 23.69 +/- 1.49 0.170% * 0.0383% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 2198 (9.48, 3.42, 56.10 ppm): 2 chemical-shift based assignments, quality = 0.615, support = 9.78, residual support = 170.6: O HN LYS+ 58 - HA LEU 57 2.19 +/- 0.01 99.195% * 99.9279% (0.62 10.0 9.78 170.62) = 99.999% kept HN THR 10 - HA LEU 57 11.36 +/- 1.23 0.805% * 0.0721% (0.44 1.0 0.02 0.02) = 0.001% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 2199 (4.39, 1.57, 41.54 ppm): 8 chemical-shift based assignments, quality = 0.547, support = 7.67, residual support = 141.2: T HA LYS+ 58 - HB2 LEU 57 5.45 +/- 0.46 31.647% * 65.5431% (0.58 10.00 8.17 170.62) = 64.265% kept HA GLN 56 - HB2 LEU 57 4.61 +/- 0.30 49.401% * 19.1721% (0.49 1.00 7.00 81.12) = 29.344% kept HA1 GLY 59 - HB2 LEU 57 7.16 +/- 0.52 13.956% * 14.6909% (0.46 1.00 5.75 121.43) = 6.352% kept HA ASP- 70 - HB2 LEU 57 13.61 +/- 2.64 2.585% * 0.4408% (0.80 1.00 0.10 0.02) = 0.035% HA ARG+ 110 - HB2 LEU 57 40.73 +/-12.53 0.466% * 0.0783% (0.70 1.00 0.02 0.02) = 0.001% HA VAL 4 - HB2 LEU 57 17.93 +/- 1.09 0.853% * 0.0339% (0.30 1.00 0.02 0.02) = 0.001% HB THR 42 - HB2 LEU 57 18.94 +/- 2.02 0.888% * 0.0251% (0.22 1.00 0.02 0.02) = 0.001% HA SER 113 - HB2 LEU 57 48.93 +/-14.10 0.204% * 0.0158% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 2200 (8.59, 1.57, 41.54 ppm): 6 chemical-shift based assignments, quality = 0.644, support = 8.91, residual support = 278.9: O HN LEU 57 - HB2 LEU 57 2.42 +/- 0.18 91.309% * 94.9205% (0.64 10.0 8.92 279.44) = 99.816% kept HN LEU 61 - HB2 LEU 57 8.29 +/- 1.07 3.243% * 4.8718% (0.39 1.0 1.69 0.43) = 0.182% kept HN GLU- 94 - HB2 LEU 57 18.64 +/- 7.13 4.159% * 0.0160% (0.11 1.0 0.02 0.02) = 0.001% HN GLU- 19 - HB2 LEU 57 17.24 +/- 2.48 0.383% * 0.1121% (0.76 1.0 0.02 0.02) = 0.000% HN VAL 82 - HB2 LEU 57 12.02 +/- 0.84 0.827% * 0.0264% (0.18 1.0 0.02 0.02) = 0.000% HN MET 1 - HB2 LEU 57 26.20 +/- 1.50 0.079% * 0.0531% (0.36 1.0 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 2201 (7.00, 1.57, 41.54 ppm): 2 chemical-shift based assignments, quality = 0.614, support = 4.15, residual support = 133.5: T QE PHE 51 - HB2 LEU 57 2.87 +/- 0.81 87.092% * 97.7430% (0.61 10.00 4.16 133.98) = 99.659% kept HD2 HIS 80 - HB2 LEU 57 6.60 +/- 1.74 12.908% * 2.2570% (0.55 1.00 0.51 0.37) = 0.341% kept Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 2202 (9.48, 1.57, 41.54 ppm): 2 chemical-shift based assignments, quality = 0.721, support = 9.4, residual support = 170.6: HN LYS+ 58 - HB2 LEU 57 4.38 +/- 0.14 93.916% * 99.8468% (0.72 9.40 170.62) = 99.990% kept HN THR 10 - HB2 LEU 57 12.02 +/- 1.68 6.084% * 0.1532% (0.52 0.02 0.02) = 0.010% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 2203 (4.40, 1.16, 41.54 ppm): 10 chemical-shift based assignments, quality = 0.739, support = 6.7, residual support = 108.9: HA GLN 56 - HB3 LEU 57 4.67 +/- 0.27 47.392% * 41.9264% (0.87 6.14 81.12) = 61.254% kept HA LYS+ 58 - HB3 LEU 57 5.46 +/- 0.52 31.610% * 25.4628% (0.35 9.18 170.62) = 24.813% kept HA1 GLY 59 - HB3 LEU 57 7.03 +/- 0.37 14.220% * 31.6333% (0.85 4.77 121.43) = 13.867% kept HA ASP- 70 - HB3 LEU 57 13.41 +/- 2.81 3.134% * 0.6276% (0.82 0.10 0.02) = 0.061% HB THR 42 - HB3 LEU 57 18.83 +/- 2.02 0.863% * 0.0897% (0.57 0.02 0.02) = 0.002% HA ARG+ 110 - HB3 LEU 57 41.06 +/-12.44 0.428% * 0.0778% (0.50 0.02 0.02) = 0.001% HA TYR 107 - HB3 LEU 57 34.89 +/-10.08 0.685% * 0.0456% (0.29 0.02 0.02) = 0.001% HA SER 103 - HB3 LEU 57 27.64 +/- 6.47 0.568% * 0.0504% (0.32 0.02 0.02) = 0.001% HA VAL 4 - HB3 LEU 57 17.69 +/- 1.15 0.934% * 0.0200% (0.13 0.02 0.02) = 0.001% HA SER 113 - HB3 LEU 57 49.30 +/-13.95 0.165% * 0.0663% (0.42 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 2204 (6.90, 1.16, 41.54 ppm): 2 chemical-shift based assignments, quality = 0.944, support = 6.67, residual support = 121.4: HN GLY 59 - HB3 LEU 57 4.84 +/- 0.24 88.572% * 99.8768% (0.94 6.67 121.43) = 99.984% kept HD22 ASN 88 - HB3 LEU 57 16.06 +/- 3.80 11.428% * 0.1232% (0.39 0.02 0.02) = 0.016% Distance limit 4.87 A violated in 0 structures by 0.08 A, kept. Peak 2205 (6.99, 1.16, 41.54 ppm): 2 chemical-shift based assignments, quality = 0.359, support = 5.52, residual support = 132.9: T QE PHE 51 - HB3 LEU 57 2.82 +/- 0.78 89.551% * 93.7122% (0.35 10.00 5.56 133.98) = 99.223% kept HD2 HIS 80 - HB3 LEU 57 6.66 +/- 1.85 10.449% * 6.2878% (0.93 1.00 0.51 0.37) = 0.777% kept Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 2206 (8.60, 1.16, 41.54 ppm): 5 chemical-shift based assignments, quality = 0.944, support = 8.77, residual support = 279.1: O HN LEU 57 - HB3 LEU 57 2.60 +/- 0.23 94.431% * 96.7418% (0.94 10.0 8.78 279.44) = 99.873% kept HN LEU 61 - HB3 LEU 57 8.50 +/- 0.90 3.745% * 3.0639% (0.82 1.0 0.73 0.43) = 0.125% kept HN VAL 82 - HB3 LEU 57 11.92 +/- 1.31 1.215% * 0.0548% (0.53 1.0 0.02 0.02) = 0.001% HN GLU- 19 - HB3 LEU 57 17.07 +/- 2.94 0.504% * 0.0587% (0.57 1.0 0.02 0.02) = 0.000% HN MET 1 - HB3 LEU 57 25.96 +/- 1.47 0.105% * 0.0808% (0.79 1.0 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 2207 (9.48, 1.16, 41.54 ppm): 2 chemical-shift based assignments, quality = 0.846, support = 9.61, residual support = 170.6: HN LYS+ 58 - HB3 LEU 57 4.29 +/- 0.17 94.504% * 99.8500% (0.85 9.61 170.62) = 99.991% kept HN THR 10 - HB3 LEU 57 11.93 +/- 1.82 5.496% * 0.1500% (0.61 0.02 0.02) = 0.009% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 2208 (3.67, 0.95, 26.98 ppm): 4 chemical-shift based assignments, quality = 0.121, support = 5.9, residual support = 121.4: T HA2 GLY 59 - HG LEU 57 4.49 +/- 0.72 89.833% * 98.8735% (0.12 10.00 5.91 121.43) = 99.946% kept T HA2 GLY 59 - HG3 ARG+ 74 14.14 +/- 1.52 4.416% * 0.9865% (0.12 10.00 0.02 0.02) = 0.049% HA VAL 43 - HG LEU 57 13.37 +/- 1.65 4.849% * 0.0701% (0.09 1.00 0.02 0.02) = 0.004% HA VAL 43 - HG3 ARG+ 74 22.47 +/- 1.30 0.902% * 0.0699% (0.09 1.00 0.02 0.02) = 0.001% Distance limit 5.12 A violated in 0 structures by 0.09 A, kept. Peak 2209 (4.38, 0.95, 26.98 ppm): 14 chemical-shift based assignments, quality = 0.127, support = 8.4, residual support = 150.5: HA LYS+ 58 - HG LEU 57 4.95 +/- 0.72 30.349% * 56.8650% (0.17 1.00 9.63 170.62) = 64.609% kept T HA1 GLY 59 - HG LEU 57 5.21 +/- 0.58 25.662% * 30.0509% (0.04 10.00 6.01 121.43) = 28.870% kept HA GLN 56 - HG LEU 57 6.48 +/- 0.27 14.727% * 11.5750% (0.05 1.00 6.91 81.12) = 6.382% kept HA ASP- 70 - HG LEU 57 12.65 +/- 2.77 2.586% * 0.4723% (0.14 1.00 0.10 0.02) = 0.046% HA ASP- 70 - HG3 ARG+ 74 9.57 +/- 2.20 7.402% * 0.0963% (0.14 1.00 0.02 0.02) = 0.027% T HA1 GLY 59 - HG3 ARG+ 74 13.45 +/- 1.54 1.755% * 0.2998% (0.04 10.00 0.02 0.02) = 0.020% HA VAL 4 - HG3 ARG+ 74 10.18 +/- 1.51 5.124% * 0.0873% (0.13 1.00 0.02 0.02) = 0.017% HA LYS+ 58 - HG3 ARG+ 74 11.79 +/- 1.65 2.943% * 0.1179% (0.17 1.00 0.02 0.02) = 0.013% HB2 SER 67 - HG3 ARG+ 74 11.39 +/- 2.08 3.625% * 0.0371% (0.05 1.00 0.02 0.02) = 0.005% HA GLN 56 - HG3 ARG+ 74 12.43 +/- 1.67 2.484% * 0.0334% (0.05 1.00 0.02 0.02) = 0.003% HA VAL 4 - HG LEU 57 16.64 +/- 1.11 0.890% * 0.0875% (0.13 1.00 0.02 0.02) = 0.003% HB2 SER 67 - HG LEU 57 13.31 +/- 1.72 1.740% * 0.0372% (0.05 1.00 0.02 0.02) = 0.002% HA ARG+ 110 - HG LEU 57 40.47 +/-12.59 0.400% * 0.1202% (0.18 1.00 0.02 0.02) = 0.002% HA ARG+ 110 - HG3 ARG+ 74 44.18 +/-15.97 0.314% * 0.1200% (0.17 1.00 0.02 0.02) = 0.001% Distance limit 4.82 A violated in 0 structures by 0.05 A, kept. Peak 2210 (6.89, 0.95, 26.98 ppm): 6 chemical-shift based assignments, quality = 0.145, support = 9.2, residual support = 120.8: HN GLY 59 - HG LEU 57 3.32 +/- 0.40 81.629% * 82.4418% (0.15 9.26 121.43) = 98.516% kept HE22 GLN 56 - HG LEU 57 9.81 +/- 1.39 5.827% * 17.2493% (0.05 5.25 81.12) = 1.472% kept HN GLY 59 - HG3 ARG+ 74 12.22 +/- 1.40 2.077% * 0.1776% (0.15 0.02 0.02) = 0.005% HE22 GLN 56 - HG3 ARG+ 74 10.90 +/- 2.05 3.534% * 0.0656% (0.05 0.02 0.02) = 0.003% HD22 ASN 88 - HG LEU 57 15.84 +/- 3.48 6.664% * 0.0329% (0.03 0.02 0.02) = 0.003% HD22 ASN 88 - HG3 ARG+ 74 24.41 +/- 2.65 0.269% * 0.0328% (0.03 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 2211 (8.59, 0.95, 26.98 ppm): 12 chemical-shift based assignments, quality = 0.138, support = 8.23, residual support = 268.3: HN LEU 57 - HG LEU 57 4.37 +/- 0.20 56.213% * 88.2666% (0.14 8.50 279.44) = 96.013% kept HN LEU 61 - HG LEU 57 6.52 +/- 0.89 19.411% * 10.4930% (0.09 1.66 0.43) = 3.941% kept HN LEU 57 - HG3 ARG+ 74 13.16 +/- 1.61 2.431% * 0.2071% (0.14 0.02 0.02) = 0.010% HN GLU- 19 - HG LEU 57 16.80 +/- 2.84 1.722% * 0.2452% (0.17 0.02 0.02) = 0.008% HN GLU- 94 - HG LEU 57 18.55 +/- 6.79 9.922% * 0.0351% (0.02 0.02 0.02) = 0.007% HN GLU- 19 - HG3 ARG+ 74 16.15 +/- 2.05 1.354% * 0.2447% (0.17 0.02 0.02) = 0.006% HN MET 1 - HG3 ARG+ 74 14.75 +/- 3.00 2.217% * 0.1160% (0.08 0.02 0.02) = 0.005% HN VAL 82 - HG LEU 57 11.16 +/- 1.30 4.094% * 0.0577% (0.04 0.02 0.02) = 0.005% HN LEU 61 - HG3 ARG+ 74 16.87 +/- 2.16 1.162% * 0.1259% (0.09 0.02 0.02) = 0.003% HN MET 1 - HG LEU 57 25.18 +/- 1.27 0.301% * 0.1162% (0.08 0.02 0.02) = 0.001% HN VAL 82 - HG3 ARG+ 74 20.45 +/- 1.29 0.572% * 0.0576% (0.04 0.02 0.02) = 0.001% HN GLU- 94 - HG3 ARG+ 74 26.96 +/- 6.65 0.602% * 0.0350% (0.02 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 2212 (9.47, 0.95, 26.98 ppm): 4 chemical-shift based assignments, quality = 0.0994, support = 11.2, residual support = 170.6: HN LYS+ 58 - HG LEU 57 3.67 +/- 0.36 90.854% * 99.2309% (0.10 11.19 170.62) = 99.976% kept HN THR 10 - HG LEU 57 11.70 +/- 1.66 3.656% * 0.2964% (0.17 0.02 0.02) = 0.012% HN LYS+ 58 - HG3 ARG+ 74 10.91 +/- 1.37 4.336% * 0.1770% (0.10 0.02 0.02) = 0.009% HN THR 10 - HG3 ARG+ 74 16.23 +/- 1.25 1.154% * 0.2957% (0.17 0.02 0.02) = 0.004% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 2213 (3.67, 0.71, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2214 (4.39, 0.71, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2215 (6.64, 0.71, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2216 (6.90, 0.71, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2217 (6.98, 0.71, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2218 (7.42, 0.71, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2219 (8.60, 0.71, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2220 (9.47, 0.71, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2221 (3.67, 0.13, 63.22 ppm): 2 chemical-shift based assignments, quality = 0.687, support = 7.18, residual support = 121.4: T HA2 GLY 59 - QD2 LEU 57 3.38 +/- 0.73 95.767% * 99.9292% (0.69 10.00 7.18 121.43) = 99.997% kept HA VAL 43 - QD2 LEU 57 10.58 +/- 1.06 4.233% * 0.0708% (0.49 1.00 0.02 0.02) = 0.003% Distance limit 4.11 A violated in 0 structures by 0.01 A, kept. Peak 2222 (4.38, 0.13, 63.22 ppm): 7 chemical-shift based assignments, quality = 0.656, support = 8.62, residual support = 146.5: HA LYS+ 58 - QD2 LEU 57 4.26 +/- 0.51 32.140% * 58.0897% (0.98 1.00 9.89 170.62) = 55.435% kept T HA1 GLY 59 - QD2 LEU 57 3.79 +/- 0.57 44.209% * 29.8714% (0.25 10.00 7.09 121.43) = 39.211% kept HA GLN 56 - QD2 LEU 57 5.70 +/- 0.33 15.742% * 11.3259% (0.28 1.00 6.80 81.12) = 5.294% kept HA ASP- 70 - QD2 LEU 57 10.35 +/- 2.12 3.793% * 0.4695% (0.80 1.00 0.10 0.02) = 0.053% HA VAL 4 - QD2 LEU 57 12.99 +/- 1.16 1.207% * 0.0870% (0.73 1.00 0.02 0.02) = 0.003% HB2 SER 67 - QD2 LEU 57 10.45 +/- 1.49 2.528% * 0.0370% (0.31 1.00 0.02 0.02) = 0.003% HA ARG+ 110 - QD2 LEU 57 33.65 +/-10.73 0.381% * 0.1195% (1.00 1.00 0.02 0.02) = 0.001% Distance limit 4.19 A violated in 0 structures by 0.01 A, kept. Peak 2223 (4.80, 0.13, 63.22 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 4.58, residual support = 43.2: HA GLN 49 - QD2 LEU 57 2.57 +/- 0.78 96.967% * 99.9234% (1.00 4.58 43.23) = 99.998% kept HA ASN 12 - QD2 LEU 57 10.54 +/- 1.61 3.033% * 0.0766% (0.18 0.02 0.02) = 0.002% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 2224 (5.13, 0.13, 63.22 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 7.76, residual support = 134.0: HA PHE 51 - QD2 LEU 57 3.37 +/- 0.55 89.013% * 99.6002% (0.92 7.76 133.98) = 99.984% kept HA THR 11 - QD2 LEU 57 10.59 +/- 1.17 3.581% * 0.1910% (0.69 0.02 0.02) = 0.008% HA LEU 7 - QD2 LEU 57 9.94 +/- 1.33 3.925% * 0.1044% (0.38 0.02 0.02) = 0.005% HA MET 46 - QD2 LEU 57 10.45 +/- 0.71 3.481% * 0.1044% (0.38 0.02 0.02) = 0.004% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 2225 (6.64, 0.13, 63.22 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 5.32, residual support = 43.2: HE22 GLN 49 - QD2 LEU 57 4.04 +/- 0.52 100.000% *100.0000% (0.98 5.32 43.23) = 100.000% kept Distance limit 4.01 A violated in 0 structures by 0.24 A, kept. Peak 2226 (6.90, 0.13, 63.22 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 10.6, residual support = 121.4: HN GLY 59 - QD2 LEU 57 2.06 +/- 0.43 97.768% * 99.9222% (1.00 10.56 121.43) = 99.998% kept HD22 ASN 88 - QD2 LEU 57 12.78 +/- 2.68 2.232% * 0.0778% (0.41 0.02 0.02) = 0.002% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 2227 (6.98, 0.13, 63.22 ppm): 2 chemical-shift based assignments, quality = 0.168, support = 7.31, residual support = 128.4: T QE PHE 51 - QD2 LEU 57 2.99 +/- 0.61 80.106% * 85.0893% (0.14 10.00 7.60 133.98) = 95.829% kept HD2 HIS 80 - QD2 LEU 57 5.19 +/- 0.97 19.894% * 14.9107% (0.92 1.00 0.51 0.37) = 4.171% kept Distance limit 3.57 A violated in 0 structures by 0.03 A, kept. Peak 2228 (7.42, 0.13, 63.22 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 5.04, residual support = 43.2: HE21 GLN 49 - QD2 LEU 57 3.90 +/- 1.03 93.633% * 99.2138% (0.95 5.04 43.23) = 99.974% kept HN MET 26 - QD2 LEU 57 11.73 +/- 1.47 6.062% * 0.3735% (0.90 0.02 0.02) = 0.024% HZ2 TRP 117 - QD2 LEU 57 49.94 +/-14.97 0.306% * 0.4127% (0.99 0.02 0.02) = 0.001% Distance limit 4.01 A violated in 1 structures by 0.37 A, kept. Peak 2229 (8.38, 0.13, 63.22 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 7.44, residual support = 15.3: HN LEU 50 - QD2 LEU 57 2.33 +/- 0.63 95.013% * 99.2477% (0.95 7.44 15.31) = 99.994% kept HN THR 11 - QD2 LEU 57 9.14 +/- 1.44 3.006% * 0.0784% (0.28 0.02 0.02) = 0.002% HN VAL 4 - QD2 LEU 57 14.77 +/- 0.98 0.563% * 0.2815% (1.00 0.02 0.02) = 0.002% HN ASP- 104 - QD2 LEU 57 23.82 +/- 5.61 0.485% * 0.2259% (0.80 0.02 0.02) = 0.001% HN GLU- 98 - QD2 LEU 57 18.34 +/- 4.66 0.403% * 0.0962% (0.34 0.02 0.02) = 0.000% HN ARG+ 110 - QD2 LEU 57 33.26 +/-10.45 0.531% * 0.0703% (0.25 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 2230 (8.60, 0.13, 63.22 ppm): 5 chemical-shift based assignments, quality = 0.985, support = 7.87, residual support = 248.9: HN LEU 57 - QD2 LEU 57 4.09 +/- 0.17 56.612% * 82.2837% (1.00 8.58 279.44) = 89.064% kept HN LEU 61 - QD2 LEU 57 5.18 +/- 0.85 32.933% * 17.3313% (0.87 2.08 0.43) = 10.913% kept HN VAL 82 - QD2 LEU 57 8.72 +/- 0.80 6.390% * 0.1086% (0.57 0.02 0.02) = 0.013% HN GLU- 19 - QD2 LEU 57 13.06 +/- 2.24 3.592% * 0.1163% (0.61 0.02 0.02) = 0.008% HN MET 1 - QD2 LEU 57 20.22 +/- 1.04 0.473% * 0.1602% (0.84 0.02 0.02) = 0.001% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 2231 (9.47, 0.13, 63.22 ppm): 2 chemical-shift based assignments, quality = 0.566, support = 11.5, residual support = 170.6: HN LYS+ 58 - QD2 LEU 57 2.49 +/- 0.49 97.068% * 99.7109% (0.57 11.53 170.62) = 99.991% kept HN THR 10 - QD2 LEU 57 8.96 +/- 1.27 2.932% * 0.2891% (0.95 0.02 0.02) = 0.009% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 2232 (1.86, 0.13, 63.22 ppm): 13 chemical-shift based assignments, quality = 0.816, support = 5.71, residual support = 90.3: HB2 LYS+ 58 - QD2 LEU 57 5.23 +/- 0.59 10.824% * 64.6180% (1.00 8.59 170.62) = 42.725% kept QB GLU- 60 - QD2 LEU 57 3.38 +/- 0.90 35.158% * 19.0417% (0.87 2.91 9.24) = 40.893% kept HB2 LEU 50 - QD2 LEU 57 4.61 +/- 0.53 17.190% * 8.6716% (0.28 4.14 15.31) = 9.105% kept HB3 LYS+ 58 - QD2 LEU 57 4.68 +/- 0.59 16.947% * 6.9178% (0.14 6.65 170.62) = 7.161% kept QB LYS+ 32 - QD2 LEU 57 7.02 +/- 1.67 6.216% * 0.1260% (0.84 0.02 0.02) = 0.048% HG3 PRO 17 - QD2 LEU 57 12.22 +/- 2.81 3.499% * 0.1308% (0.87 0.02 0.02) = 0.028% HB VAL 82 - QD2 LEU 57 10.09 +/- 0.86 1.570% * 0.1260% (0.84 0.02 0.02) = 0.012% HB2 LYS+ 69 - QD2 LEU 57 11.65 +/- 1.46 1.010% * 0.1260% (0.84 0.02 0.02) = 0.008% QB GLU- 89 - QD2 LEU 57 11.59 +/- 3.72 2.529% * 0.0466% (0.31 0.02 0.02) = 0.007% HG2 LYS+ 32 - QD2 LEU 57 8.94 +/- 1.51 2.778% * 0.0298% (0.20 0.02 0.02) = 0.005% HB VAL 39 - QD2 LEU 57 11.54 +/- 1.42 1.259% * 0.0566% (0.38 0.02 0.02) = 0.004% QB GLU- 98 - QD2 LEU 57 16.49 +/- 4.30 0.623% * 0.0793% (0.53 0.02 0.02) = 0.003% QB GLU- 101 - QD2 LEU 57 18.58 +/- 4.28 0.398% * 0.0298% (0.20 0.02 0.02) = 0.001% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 2233 (2.02, 0.13, 63.22 ppm): 14 chemical-shift based assignments, quality = 0.581, support = 4.65, residual support = 35.7: HG3 GLN 49 - QD2 LEU 57 3.19 +/- 0.71 51.574% * 50.6273% (0.49 5.26 43.23) = 77.852% kept HG3 GLU- 60 - QD2 LEU 57 5.50 +/- 0.86 15.888% * 46.1633% (0.92 2.53 9.24) = 21.869% kept HB ILE 79 - QD2 LEU 57 7.32 +/- 0.86 6.522% * 0.3875% (0.98 0.02 0.02) = 0.075% HB3 LYS+ 34 - QD2 LEU 57 9.95 +/- 2.99 9.085% * 0.2715% (0.69 0.02 0.02) = 0.074% QB MET 18 - QD2 LEU 57 10.10 +/- 1.73 4.287% * 0.3545% (0.90 0.02 0.02) = 0.045% HB ILE 9 - QD2 LEU 57 10.20 +/- 2.09 4.132% * 0.2080% (0.53 0.02 0.02) = 0.026% QG MET 96 - QD2 LEU 57 16.40 +/- 4.56 2.034% * 0.2715% (0.69 0.02 0.02) = 0.016% HG3 MET 46 - QD2 LEU 57 10.55 +/- 1.24 1.812% * 0.3021% (0.76 0.02 0.02) = 0.016% QB LYS+ 99 - QD2 LEU 57 16.64 +/- 4.24 0.800% * 0.3875% (0.98 0.02 0.02) = 0.009% HB VAL 97 - QD2 LEU 57 18.43 +/- 5.06 0.720% * 0.3021% (0.76 0.02 0.02) = 0.006% HB2 GLU- 19 - QD2 LEU 57 13.88 +/- 2.12 1.010% * 0.1099% (0.28 0.02 0.02) = 0.003% QG MET 102 - QD2 LEU 57 19.87 +/- 4.93 0.650% * 0.1625% (0.41 0.02 0.02) = 0.003% HB3 MET 26 - QD2 LEU 57 13.03 +/- 1.86 1.340% * 0.0782% (0.20 0.02 0.02) = 0.003% HB VAL 114 - QD2 LEU 57 41.80 +/-12.67 0.149% * 0.3739% (0.95 0.02 0.02) = 0.002% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 2234 (2.24, 0.13, 63.22 ppm): 7 chemical-shift based assignments, quality = 0.48, support = 4.6, residual support = 43.2: HG2 GLN 49 - QD2 LEU 57 3.49 +/- 0.98 37.178% * 69.2166% (0.61 4.73 43.23) = 61.505% kept HB2 GLN 49 - QD2 LEU 57 2.85 +/- 0.68 54.536% * 29.4932% (0.28 4.40 43.23) = 38.443% kept QG GLU- 94 - QD2 LEU 57 15.16 +/- 4.95 1.983% * 0.4565% (0.95 0.02 0.02) = 0.022% HG2 MET 46 - QD2 LEU 57 9.89 +/- 1.30 1.473% * 0.4826% (1.00 0.02 0.02) = 0.017% HG2 PRO 23 - QD2 LEU 57 11.68 +/- 2.25 1.675% * 0.1811% (0.38 0.02 0.02) = 0.007% HB3 TYR 22 - QD2 LEU 57 9.64 +/- 1.33 2.066% * 0.0745% (0.15 0.02 0.02) = 0.004% HB VAL 84 - QD2 LEU 57 11.13 +/- 1.44 1.089% * 0.0955% (0.20 0.02 0.02) = 0.002% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 2235 (0.36, 0.95, 26.98 ppm): 4 chemical-shift based assignments, quality = 0.14, support = 6.0, residual support = 204.4: O T HB3 ARG+ 74 - HG3 ARG+ 74 2.70 +/- 0.26 91.404% * 98.9466% (0.14 10.0 10.00 6.00 204.41) = 99.986% kept T HB3 ARG+ 74 - HG LEU 57 12.67 +/- 1.47 1.064% * 0.9917% (0.14 1.0 10.00 0.02 0.02) = 0.012% QD2 LEU 31 - HG LEU 57 8.24 +/- 1.65 5.796% * 0.0309% (0.04 1.0 1.00 0.02 0.02) = 0.002% QD2 LEU 31 - HG3 ARG+ 74 10.90 +/- 1.29 1.736% * 0.0308% (0.04 1.0 1.00 0.02 0.02) = 0.001% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 2236 (1.57, 0.95, 26.98 ppm): 24 chemical-shift based assignments, quality = 0.0891, support = 7.41, residual support = 267.6: O T HB2 LEU 57 - HG LEU 57 2.68 +/- 0.27 43.596% * 48.1731% (0.09 10.0 10.00 7.45 279.44) = 89.496% kept QD LYS+ 58 - HG LEU 57 6.45 +/- 0.92 5.386% * 25.8209% (0.12 1.0 1.00 7.60 170.62) = 5.926% kept HB3 LYS+ 58 - HG LEU 57 6.10 +/- 0.59 4.431% * 23.1106% (0.12 1.0 1.00 6.68 170.62) = 4.363% kept HG LEU 61 - HG LEU 57 8.23 +/- 1.70 2.866% * 1.0412% (0.06 1.0 1.00 0.62 0.43) = 0.127% kept HB3 LYS+ 58 - HG3 ARG+ 74 9.97 +/- 1.52 1.330% * 0.3295% (0.12 1.0 1.00 0.10 0.02) = 0.019% HB3 GLN 49 - HG LEU 57 3.78 +/- 1.25 25.749% * 0.0153% (0.03 1.0 1.00 0.02 43.23) = 0.017% QD LYS+ 58 - HG3 ARG+ 74 7.56 +/- 1.59 3.460% * 0.0678% (0.12 1.0 1.00 0.02 0.02) = 0.010% HB3 LYS+ 69 - HG3 ARG+ 74 8.38 +/- 2.03 4.113% * 0.0443% (0.08 1.0 1.00 0.02 0.02) = 0.008% T HB2 LEU 57 - HG3 ARG+ 74 14.30 +/- 1.59 0.350% * 0.4807% (0.09 1.0 10.00 0.02 0.02) = 0.007% QD LYS+ 69 - HG3 ARG+ 74 9.42 +/- 1.86 1.745% * 0.0912% (0.16 1.0 1.00 0.02 0.02) = 0.007% QG2 THR 10 - HG LEU 57 8.17 +/- 1.09 1.831% * 0.0812% (0.14 1.0 1.00 0.02 0.02) = 0.006% HG2 ARG+ 47 - HG LEU 57 9.58 +/- 2.04 1.321% * 0.0640% (0.11 1.0 1.00 0.02 0.02) = 0.004% HG3 LYS+ 34 - HG LEU 57 14.37 +/- 3.46 0.963% * 0.0858% (0.15 1.0 1.00 0.02 0.02) = 0.004% QD LYS+ 69 - HG LEU 57 13.31 +/- 1.82 0.477% * 0.0914% (0.16 1.0 1.00 0.02 0.02) = 0.002% QG2 THR 10 - HG3 ARG+ 74 12.67 +/- 1.35 0.517% * 0.0810% (0.14 1.0 1.00 0.02 0.02) = 0.002% HG3 LYS+ 34 - HG3 ARG+ 74 16.72 +/- 2.27 0.232% * 0.0857% (0.15 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 69 - HG LEU 57 15.22 +/- 1.80 0.303% * 0.0444% (0.08 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 20 - HG LEU 57 15.61 +/- 2.20 0.340% * 0.0338% (0.06 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 20 - HG3 ARG+ 74 16.31 +/- 2.14 0.235% * 0.0337% (0.06 1.0 1.00 0.02 0.02) = 0.000% HG LEU 61 - HG3 ARG+ 74 17.71 +/- 3.54 0.228% * 0.0337% (0.06 1.0 1.00 0.02 0.02) = 0.000% HG2 ARG+ 47 - HG3 ARG+ 74 20.68 +/- 1.56 0.112% * 0.0639% (0.11 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 115 - HG3 ARG+ 74 50.40 +/-17.32 0.104% * 0.0559% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB3 GLN 49 - HG3 ARG+ 74 14.86 +/- 1.15 0.277% * 0.0152% (0.03 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 115 - HG LEU 57 47.66 +/-13.94 0.036% * 0.0560% (0.10 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 2237 (2.91, 0.95, 26.98 ppm): 16 chemical-shift based assignments, quality = 0.172, support = 6.0, residual support = 204.4: O T HD3 ARG+ 74 - HG3 ARG+ 74 2.59 +/- 0.27 86.134% * 97.9860% (0.17 10.0 10.00 6.00 204.41) = 99.981% kept T HD3 ARG+ 74 - HG LEU 57 15.19 +/- 1.46 0.533% * 0.9820% (0.17 1.0 10.00 0.02 0.02) = 0.006% HB2 ASP- 63 - HG LEU 57 9.73 +/- 2.68 3.134% * 0.0802% (0.14 1.0 1.00 0.02 0.02) = 0.003% HB2 ASP- 54 - HG3 ARG+ 74 10.79 +/- 2.20 2.239% * 0.0946% (0.17 1.0 1.00 0.02 0.02) = 0.003% HB2 ASP- 70 - HG3 ARG+ 74 11.46 +/- 2.08 1.698% * 0.0800% (0.14 1.0 1.00 0.02 0.02) = 0.002% HB2 ASP- 54 - HG LEU 57 11.82 +/- 0.66 1.023% * 0.0948% (0.17 1.0 1.00 0.02 0.02) = 0.001% HB2 ASP- 70 - HG LEU 57 13.00 +/- 2.58 1.079% * 0.0802% (0.14 1.0 1.00 0.02 0.02) = 0.001% HB2 ASP- 30 - HG LEU 57 14.45 +/- 1.71 0.578% * 0.0802% (0.14 1.0 1.00 0.02 0.02) = 0.001% HE3 LYS+ 33 - HG LEU 57 15.20 +/- 1.83 0.489% * 0.0925% (0.16 1.0 1.00 0.02 0.02) = 0.001% HB3 PHE 16 - HG LEU 57 18.27 +/- 3.75 0.572% * 0.0688% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 30 - HG3 ARG+ 74 15.39 +/- 1.32 0.471% * 0.0800% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 63 - HG3 ARG+ 74 16.86 +/- 2.21 0.415% * 0.0800% (0.14 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 33 - HG3 ARG+ 74 20.18 +/- 1.95 0.244% * 0.0923% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 100 - HG3 ARG+ 74 28.78 +/-10.29 0.919% * 0.0198% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 16 - HG3 ARG+ 74 21.16 +/- 2.33 0.204% * 0.0687% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 100 - HG LEU 57 22.30 +/- 5.39 0.270% * 0.0198% (0.03 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 2238 (3.33, 0.95, 26.98 ppm): 8 chemical-shift based assignments, quality = 0.146, support = 5.82, residual support = 203.4: O T HA ARG+ 74 - HG3 ARG+ 74 3.02 +/- 0.58 37.208% * 56.3084% (0.17 10.0 10.00 6.09 204.41) = 56.242% kept O T HD2 ARG+ 74 - HG3 ARG+ 74 2.91 +/- 0.16 39.284% * 40.8883% (0.12 10.0 10.00 5.53 204.41) = 43.118% kept QB TYR 77 - HG3 ARG+ 74 5.59 +/- 1.40 13.275% * 1.7571% (0.13 1.0 1.00 0.77 52.22) = 0.626% kept T HA ARG+ 74 - HG LEU 57 13.76 +/- 1.21 0.388% * 0.5643% (0.17 1.0 10.00 0.02 0.02) = 0.006% T HD2 ARG+ 74 - HG LEU 57 14.92 +/- 1.43 0.298% * 0.4098% (0.12 1.0 10.00 0.02 0.02) = 0.003% HB2 HIS 80 - HG LEU 57 6.57 +/- 1.49 7.735% * 0.0133% (0.04 1.0 1.00 0.02 0.37) = 0.003% QB TYR 77 - HG LEU 57 9.04 +/- 1.18 1.535% * 0.0456% (0.13 1.0 1.00 0.02 0.02) = 0.002% HB2 HIS 80 - HG3 ARG+ 74 15.64 +/- 1.50 0.277% * 0.0133% (0.04 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 2239 (1.86, 4.38, 55.13 ppm): 13 chemical-shift based assignments, quality = 0.643, support = 8.89, residual support = 238.8: O T HB2 LYS+ 58 - HA LYS+ 58 2.34 +/- 0.17 57.120% * 81.9690% (0.69 10.0 10.00 9.05 239.88) = 92.005% kept O HB3 LYS+ 58 - HA LYS+ 58 2.87 +/- 0.19 31.967% * 11.9845% (0.10 10.0 1.00 7.53 239.88) = 7.528% kept QB GLU- 60 - HA LYS+ 58 6.28 +/- 1.34 4.652% * 4.0344% (0.56 1.0 1.00 1.20 1.24) = 0.369% kept HB2 LEU 50 - HA LYS+ 58 7.36 +/- 1.28 3.012% * 1.6031% (0.24 1.0 1.00 1.12 9.25) = 0.095% QB LYS+ 32 - HA LYS+ 58 10.47 +/- 2.30 0.961% * 0.0750% (0.63 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 69 - HA LYS+ 58 11.58 +/- 2.38 0.601% * 0.0639% (0.54 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 17 - HA LYS+ 58 17.71 +/- 3.46 0.241% * 0.0772% (0.65 1.0 1.00 0.02 0.02) = 0.000% HB VAL 82 - HA LYS+ 58 17.18 +/- 1.16 0.152% * 0.0750% (0.63 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 32 - HA LYS+ 58 12.44 +/- 2.48 0.539% * 0.0209% (0.18 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 98 - HA LYS+ 58 21.40 +/- 6.21 0.259% * 0.0375% (0.32 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 89 - HA LYS+ 58 17.95 +/- 4.45 0.228% * 0.0209% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB VAL 39 - HA LYS+ 58 17.70 +/- 2.13 0.159% * 0.0258% (0.22 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 101 - HA LYS+ 58 23.60 +/- 6.33 0.108% * 0.0129% (0.11 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 2240 (1.44, 4.38, 55.13 ppm): 8 chemical-shift based assignments, quality = 0.264, support = 9.04, residual support = 239.8: O T HG2 LYS+ 58 - HA LYS+ 58 3.15 +/- 0.32 81.004% * 98.8583% (0.26 10.0 10.00 9.05 239.88) = 99.969% kept HG2 ARG+ 78 - HA LYS+ 58 11.38 +/- 1.58 2.503% * 0.2582% (0.69 1.0 1.00 0.02 0.02) = 0.008% QG2 THR 10 - HA LYS+ 58 11.04 +/- 1.10 2.243% * 0.2631% (0.70 1.0 1.00 0.02 0.02) = 0.007% HG2 LYS+ 66 - HA LYS+ 58 10.97 +/- 3.43 5.996% * 0.0732% (0.20 1.0 1.00 0.02 0.02) = 0.005% HG3 LYS+ 66 - HA LYS+ 58 10.50 +/- 2.86 4.509% * 0.0657% (0.18 1.0 1.00 0.02 0.02) = 0.004% HG13 ILE 9 - HA LYS+ 58 16.24 +/- 2.51 0.792% * 0.2634% (0.70 1.0 1.00 0.02 0.02) = 0.003% HG12 ILE 79 - HA LYS+ 58 11.17 +/- 1.58 2.293% * 0.0898% (0.24 1.0 1.00 0.02 0.02) = 0.003% QB ALA 13 - HA LYS+ 58 17.32 +/- 2.39 0.660% * 0.1282% (0.34 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.38 A violated in 0 structures by 0.05 A, kept. Peak 2241 (1.58, 4.38, 55.13 ppm): 12 chemical-shift based assignments, quality = 0.6, support = 7.96, residual support = 233.3: O HB3 LYS+ 58 - HA LYS+ 58 2.87 +/- 0.19 51.868% * 28.8481% (0.53 10.0 1.00 7.53 239.88) = 51.524% kept T QD LYS+ 58 - HA LYS+ 58 3.56 +/- 0.41 30.270% * 37.4607% (0.69 1.0 10.00 8.47 239.88) = 39.047% kept T HB2 LEU 57 - HA LYS+ 58 5.45 +/- 0.46 8.249% * 33.1509% (0.61 1.0 10.00 8.17 170.62) = 9.416% kept T HG2 ARG+ 47 - HA LYS+ 58 13.96 +/- 1.77 0.529% * 0.3688% (0.68 1.0 10.00 0.02 0.02) = 0.007% HB3 GLN 49 - HA LYS+ 58 7.86 +/- 1.11 3.143% * 0.0171% (0.32 1.0 1.00 0.02 0.02) = 0.002% QD LYS+ 69 - HA LYS+ 58 10.27 +/- 2.33 1.538% * 0.0216% (0.40 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 10 - HA LYS+ 58 11.04 +/- 1.10 1.013% * 0.0304% (0.56 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 34 - HA LYS+ 58 15.97 +/- 3.37 0.606% * 0.0379% (0.70 1.0 1.00 0.02 0.02) = 0.001% QD LYS+ 66 - HA LYS+ 58 10.67 +/- 2.17 1.455% * 0.0157% (0.29 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 69 - HA LYS+ 58 12.16 +/- 2.37 0.879% * 0.0059% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 37 - HA LYS+ 58 18.70 +/- 3.91 0.407% * 0.0076% (0.14 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 115 - HA LYS+ 58 48.33 +/-14.71 0.043% * 0.0353% (0.65 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 2242 (1.86, 1.45, 31.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2243 (0.86, 1.45, 31.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2244 (1.44, 1.86, 31.84 ppm): 8 chemical-shift based assignments, quality = 0.304, support = 6.81, residual support = 239.8: O HG2 LYS+ 58 - HB2 LYS+ 58 2.91 +/- 0.18 80.556% * 98.8583% (0.30 10.0 6.81 239.88) = 99.972% kept HG2 ARG+ 78 - HB2 LYS+ 58 11.45 +/- 2.02 2.190% * 0.2582% (0.79 1.0 0.02 0.02) = 0.007% HG2 LYS+ 66 - HB2 LYS+ 58 9.62 +/- 3.16 7.119% * 0.0732% (0.23 1.0 0.02 0.02) = 0.007% QG2 THR 10 - HB2 LYS+ 58 11.32 +/- 1.25 1.520% * 0.2631% (0.81 1.0 0.02 0.02) = 0.005% HG3 LYS+ 66 - HB2 LYS+ 58 9.08 +/- 2.65 5.429% * 0.0657% (0.20 1.0 0.02 0.02) = 0.004% HG12 ILE 79 - HB2 LYS+ 58 10.74 +/- 1.72 2.103% * 0.0898% (0.28 1.0 0.02 0.02) = 0.002% HG13 ILE 9 - HB2 LYS+ 58 16.34 +/- 2.46 0.637% * 0.2634% (0.81 1.0 0.02 0.02) = 0.002% QB ALA 13 - HB2 LYS+ 58 18.15 +/- 2.28 0.445% * 0.1282% (0.39 1.0 0.02 0.02) = 0.001% Distance limit 2.91 A violated in 0 structures by 0.06 A, kept. Peak 2245 (4.38, 1.86, 31.84 ppm): 7 chemical-shift based assignments, quality = 0.763, support = 8.88, residual support = 233.4: O T HA LYS+ 58 - HB2 LYS+ 58 2.34 +/- 0.17 69.439% * 75.8998% (0.78 10.0 10.00 9.05 239.88) = 96.134% kept T HA1 GLY 59 - HB2 LYS+ 58 5.33 +/- 0.47 7.962% * 21.8668% (0.23 1.0 10.00 5.80 86.43) = 3.176% kept HA ASP- 70 - HB2 LYS+ 58 7.05 +/- 3.07 18.369% * 2.0546% (0.68 1.0 1.00 0.63 0.02) = 0.688% kept HA GLN 56 - HB2 LYS+ 58 7.68 +/- 0.63 2.124% * 0.0243% (0.25 1.0 1.00 0.02 0.94) = 0.001% HB2 SER 67 - HB2 LYS+ 58 9.79 +/- 2.36 1.378% * 0.0219% (0.23 1.0 1.00 0.02 0.02) = 0.001% HA VAL 4 - HB2 LYS+ 58 13.95 +/- 1.71 0.478% * 0.0540% (0.56 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 110 - HB2 LYS+ 58 41.64 +/-14.34 0.249% * 0.0786% (0.81 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 2246 (4.38, 1.45, 31.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2247 (4.38, 1.42, 23.75 ppm): 8 chemical-shift based assignments, quality = 0.935, support = 8.98, residual support = 237.5: O T HA LYS+ 58 - HG2 LYS+ 58 3.15 +/- 0.32 61.305% * 93.7366% (0.94 10.0 10.00 9.05 239.88) = 98.653% kept HA1 GLY 59 - HG2 LYS+ 58 5.73 +/- 0.72 16.141% * 3.4789% (0.15 1.0 1.00 4.80 86.43) = 0.964% kept HA GLN 56 - HG2 LYS+ 58 5.93 +/- 0.81 10.121% * 1.4222% (0.17 1.0 1.00 1.73 0.94) = 0.247% kept HA ASP- 70 - HG2 LYS+ 58 8.89 +/- 2.76 8.017% * 0.9407% (0.61 1.0 1.00 0.31 0.02) = 0.129% kept T HA ALA 65 - HG2 LYS+ 58 14.30 +/- 2.35 0.878% * 0.2092% (0.21 1.0 10.00 0.02 0.02) = 0.003% HB2 SER 67 - HG2 LYS+ 58 10.71 +/- 2.12 2.346% * 0.0421% (0.42 1.0 1.00 0.02 0.02) = 0.002% HA VAL 4 - HG2 LYS+ 58 13.56 +/- 1.52 0.993% * 0.0815% (0.82 1.0 1.00 0.02 0.02) = 0.001% HA ARG+ 110 - HG2 LYS+ 58 41.54 +/-13.72 0.197% * 0.0889% (0.90 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 2248 (1.57, 1.33, 23.75 ppm): 13 chemical-shift based assignments, quality = 0.678, support = 5.56, residual support = 239.6: O T QD LYS+ 58 - HG3 LYS+ 58 2.24 +/- 0.06 48.832% * 44.9552% (0.69 10.0 10.00 5.59 239.88) = 53.537% kept O HB3 LYS+ 58 - HG3 LYS+ 58 2.33 +/- 0.09 43.291% * 43.6310% (0.67 10.0 1.00 5.51 239.88) = 46.064% kept HB2 LEU 57 - HG3 LYS+ 58 7.17 +/- 0.35 1.526% * 10.5333% (0.50 1.0 1.00 6.47 170.62) = 0.392% kept T HG2 ARG+ 47 - HG3 LYS+ 58 14.85 +/- 1.30 0.181% * 0.4253% (0.65 1.0 10.00 0.02 0.02) = 0.002% QD LYS+ 69 - HG3 LYS+ 58 8.85 +/- 1.91 1.122% * 0.0555% (0.85 1.0 1.00 0.02 0.02) = 0.002% T HD3 LYS+ 20 - HG3 LYS+ 58 15.40 +/- 1.32 0.162% * 0.1911% (0.29 1.0 10.00 0.02 0.02) = 0.001% QG2 THR 10 - HG3 LYS+ 58 9.99 +/- 1.01 0.602% * 0.0506% (0.77 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 69 - HG3 LYS+ 58 9.72 +/- 2.14 1.034% * 0.0255% (0.39 1.0 1.00 0.02 0.02) = 0.001% HG LEU 61 - HG3 LYS+ 58 10.98 +/- 3.11 1.250% * 0.0191% (0.29 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 34 - HG3 LYS+ 58 14.37 +/- 2.76 0.270% * 0.0555% (0.85 1.0 1.00 0.02 0.02) = 0.000% HB3 GLN 49 - HG3 LYS+ 58 8.37 +/- 0.92 1.060% * 0.0108% (0.17 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HG3 LYS+ 58 10.28 +/- 1.57 0.646% * 0.0096% (0.15 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 115 - HG3 LYS+ 58 48.76 +/-15.21 0.025% * 0.0375% (0.57 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 2249 (1.86, 1.33, 23.75 ppm): 11 chemical-shift based assignments, quality = 0.937, support = 7.88, residual support = 238.9: O HB2 LYS+ 58 - HG3 LYS+ 58 2.76 +/- 0.14 76.080% * 94.2849% (0.94 10.0 7.91 239.88) = 99.597% kept HB2 LEU 50 - HG3 LYS+ 58 5.57 +/- 0.90 13.941% * 1.1475% (0.19 1.0 1.22 9.25) = 0.222% kept QB GLU- 60 - HG3 LYS+ 58 8.29 +/- 0.71 3.053% * 4.0955% (0.90 1.0 0.91 1.24) = 0.174% kept HB2 LYS+ 69 - HG3 LYS+ 58 9.42 +/- 2.10 2.713% * 0.0878% (0.87 1.0 0.02 0.02) = 0.003% QB LYS+ 32 - HG3 LYS+ 58 10.49 +/- 1.78 1.822% * 0.0691% (0.69 1.0 0.02 0.02) = 0.002% HG3 PRO 17 - HG3 LYS+ 58 15.82 +/- 3.12 0.676% * 0.0727% (0.72 1.0 0.02 0.02) = 0.001% HB VAL 82 - HG3 LYS+ 58 17.13 +/- 0.94 0.333% * 0.0691% (0.69 1.0 0.02 0.02) = 0.000% QB GLU- 98 - HG3 LYS+ 58 22.10 +/- 5.91 0.347% * 0.0615% (0.61 1.0 0.02 0.02) = 0.000% QB GLU- 89 - HG3 LYS+ 58 18.09 +/- 3.56 0.399% * 0.0391% (0.39 1.0 0.02 0.02) = 0.000% HB VAL 39 - HG3 LYS+ 58 17.51 +/- 1.10 0.317% * 0.0463% (0.46 1.0 0.02 0.02) = 0.000% QB GLU- 101 - HG3 LYS+ 58 24.19 +/- 6.72 0.318% * 0.0264% (0.26 1.0 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 2250 (2.94, 1.33, 23.75 ppm): 11 chemical-shift based assignments, quality = 0.928, support = 4.04, residual support = 234.8: O HE3 LYS+ 58 - HG3 LYS+ 58 3.77 +/- 0.26 57.846% * 91.7094% (0.93 10.0 4.10 239.88) = 97.426% kept HB2 PHE 51 - HG3 LYS+ 58 5.90 +/- 0.59 17.869% * 7.7794% (0.93 1.0 1.70 44.01) = 2.553% kept HG2 MET 26 - HG3 LYS+ 58 12.11 +/- 2.41 5.280% * 0.0781% (0.79 1.0 0.02 0.02) = 0.008% HB2 ASP- 55 - HG3 LYS+ 58 9.89 +/- 0.63 3.395% * 0.0679% (0.69 1.0 0.02 0.02) = 0.004% HB2 ASP- 70 - HG3 LYS+ 58 8.83 +/- 2.37 7.573% * 0.0208% (0.21 1.0 0.02 0.02) = 0.003% HB2 ASP- 63 - HG3 LYS+ 58 10.61 +/- 1.76 3.496% * 0.0208% (0.21 1.0 0.02 0.02) = 0.001% HE2 LYS+ 33 - HG3 LYS+ 58 16.75 +/- 1.79 0.766% * 0.0917% (0.93 1.0 0.02 0.02) = 0.001% HD3 LYS+ 33 - HG3 LYS+ 58 17.64 +/- 1.97 0.689% * 0.0917% (0.93 1.0 0.02 0.02) = 0.001% HB3 TYR 107 - HG3 LYS+ 58 35.85 +/-11.88 0.682% * 0.0903% (0.91 1.0 0.02 0.02) = 0.001% HB2 ASP- 30 - HG3 LYS+ 58 12.76 +/- 1.95 1.840% * 0.0208% (0.21 1.0 0.02 0.02) = 0.001% HB3 PHE 16 - HG3 LYS+ 58 19.83 +/- 2.99 0.563% * 0.0289% (0.29 1.0 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 2251 (2.98, 1.33, 23.75 ppm): 9 chemical-shift based assignments, quality = 0.572, support = 0.988, residual support = 44.8: T HB2 ASP- 52 - HG3 LYS+ 58 2.92 +/- 0.77 75.746% * 94.1783% (0.57 10.00 0.98 44.86) = 99.385% kept HB2 PHE 51 - HG3 LYS+ 58 5.90 +/- 0.59 11.557% * 3.6242% (0.13 1.00 1.70 44.01) = 0.584% kept T HD3 ARG+ 47 - HG3 LYS+ 58 16.25 +/- 1.10 0.634% * 1.2978% (0.39 10.00 0.02 0.02) = 0.011% HG2 MET 26 - HG3 LYS+ 58 12.11 +/- 2.41 6.543% * 0.0878% (0.26 1.00 0.02 0.02) = 0.008% HE3 LYS+ 32 - HG3 LYS+ 58 13.58 +/- 1.86 1.320% * 0.2831% (0.85 1.00 0.02 0.02) = 0.005% HB2 ASP- 55 - HG3 LYS+ 58 9.89 +/- 0.63 2.723% * 0.1185% (0.36 1.00 0.02 0.02) = 0.004% HB3 PHE 91 - HG3 LYS+ 58 20.75 +/- 4.37 0.457% * 0.3129% (0.94 1.00 0.02 0.02) = 0.002% HB2 TYR 100 - HG3 LYS+ 58 25.38 +/- 7.43 0.683% * 0.0487% (0.15 1.00 0.02 0.02) = 0.000% HB3 TYR 107 - HG3 LYS+ 58 35.85 +/-11.88 0.335% * 0.0487% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 2252 (4.38, 1.33, 23.75 ppm): 8 chemical-shift based assignments, quality = 0.932, support = 8.9, residual support = 236.7: O HA LYS+ 58 - HG3 LYS+ 58 3.91 +/- 0.35 49.457% * 93.9837% (0.94 10.0 8.99 239.88) = 98.230% kept HA1 GLY 59 - HG3 LYS+ 58 6.06 +/- 0.44 14.990% * 3.7997% (0.15 1.0 5.23 86.43) = 1.204% kept HA ASP- 70 - HG3 LYS+ 58 7.66 +/- 2.58 18.348% * 0.9431% (0.61 1.0 0.31 0.02) = 0.366% kept HA GLN 56 - HG3 LYS+ 58 7.11 +/- 0.57 8.715% * 1.0394% (0.17 1.0 1.26 0.94) = 0.191% kept HB2 SER 67 - HG3 LYS+ 58 9.54 +/- 2.02 4.763% * 0.0422% (0.42 1.0 0.02 0.02) = 0.004% HA VAL 4 - HG3 LYS+ 58 12.37 +/- 1.38 1.824% * 0.0817% (0.82 1.0 0.02 0.02) = 0.003% HA ARG+ 110 - HG3 LYS+ 58 41.92 +/-13.99 0.423% * 0.0891% (0.90 1.0 0.02 0.02) = 0.001% HA ALA 65 - HG3 LYS+ 58 13.78 +/- 2.14 1.479% * 0.0210% (0.21 1.0 0.02 0.02) = 0.001% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 2253 (4.37, 1.58, 27.63 ppm): 12 chemical-shift based assignments, quality = 0.868, support = 8.35, residual support = 236.3: T HA LYS+ 58 - QD LYS+ 58 3.56 +/- 0.41 60.323% * 94.4051% (0.87 10.00 8.47 239.88) = 98.489% kept HA ASP- 70 - QD LYS+ 58 6.82 +/- 2.64 26.794% * 2.9905% (0.45 1.00 1.23 0.02) = 1.386% kept HB2 SER 67 - QD LYS+ 58 9.57 +/- 2.12 4.607% * 1.2526% (0.56 1.00 0.41 0.02) = 0.100% T HA LYS+ 58 - HG2 ARG+ 47 13.96 +/- 1.77 1.182% * 0.8481% (0.79 10.00 0.02 0.02) = 0.017% HA VAL 4 - QD LYS+ 58 12.17 +/- 1.59 2.044% * 0.0963% (0.89 1.00 0.02 0.02) = 0.003% HA ALA 65 - QD LYS+ 58 12.85 +/- 2.51 2.520% * 0.0340% (0.32 1.00 0.02 0.02) = 0.001% HA ARG+ 110 - QD LYS+ 58 37.64 +/-12.58 0.622% * 0.0834% (0.77 1.00 0.02 0.02) = 0.001% HA VAL 4 - HG2 ARG+ 47 20.43 +/- 2.50 0.471% * 0.0865% (0.80 1.00 0.02 0.02) = 0.001% HB2 SER 67 - HG2 ARG+ 47 18.56 +/- 1.64 0.458% * 0.0544% (0.50 1.00 0.02 0.02) = 0.000% HA ASP- 70 - HG2 ARG+ 47 20.31 +/- 1.95 0.333% * 0.0436% (0.40 1.00 0.02 0.02) = 0.000% HA ARG+ 110 - HG2 ARG+ 47 38.20 +/-12.19 0.188% * 0.0749% (0.69 1.00 0.02 0.02) = 0.000% HA ALA 65 - HG2 ARG+ 47 19.58 +/- 2.97 0.458% * 0.0306% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.21 A, kept. Peak 2254 (4.37, 2.94, 41.54 ppm): 8 chemical-shift based assignments, quality = 0.355, support = 6.11, residual support = 239.5: T HA LYS+ 58 - HE3 LYS+ 58 3.42 +/- 0.72 61.193% * 99.2058% (0.36 10.00 6.12 239.88) = 99.842% kept T HA ASP- 70 - HE3 LYS+ 58 7.91 +/- 3.15 22.079% * 0.3824% (0.14 10.00 0.02 0.02) = 0.139% kept HB2 SER 67 - HE3 LYS+ 58 11.30 +/- 2.68 4.582% * 0.0992% (0.36 1.00 0.02 0.02) = 0.007% HA VAL 4 - HE3 LYS+ 58 14.96 +/- 2.26 2.804% * 0.1236% (0.44 1.00 0.02 0.02) = 0.006% HA ALA 65 - HE3 LYS+ 58 14.04 +/- 3.51 2.868% * 0.0652% (0.23 1.00 0.02 0.02) = 0.003% HA ASN 29 - HE3 LYS+ 58 14.33 +/- 3.29 3.073% * 0.0245% (0.09 1.00 0.02 0.02) = 0.001% HA LYS+ 66 - HE3 LYS+ 58 12.01 +/- 3.01 2.824% * 0.0191% (0.07 1.00 0.02 0.02) = 0.001% HA ARG+ 110 - HE3 LYS+ 58 42.24 +/-14.36 0.578% * 0.0801% (0.29 1.00 0.02 0.02) = 0.001% Distance limit 3.99 A violated in 0 structures by 0.05 A, kept. Peak 2255 (4.37, 3.02, 41.54 ppm): 12 chemical-shift based assignments, quality = 0.412, support = 6.92, residual support = 235.1: T HA LYS+ 58 - HE2 LYS+ 58 3.30 +/- 1.29 43.089% * 93.9166% (0.42 10.00 7.07 239.88) = 97.651% kept T HA LYS+ 58 - HB2 ASP- 52 6.04 +/- 0.95 16.211% * 4.7240% (0.04 10.00 1.11 44.86) = 1.848% kept HA ASP- 70 - HE2 LYS+ 58 8.14 +/- 3.19 19.116% * 1.0575% (0.22 1.00 0.44 0.02) = 0.488% kept HB2 SER 67 - HE2 LYS+ 58 11.18 +/- 2.53 4.202% * 0.0602% (0.27 1.00 0.02 0.02) = 0.006% HA VAL 4 - HE2 LYS+ 58 14.58 +/- 2.23 1.496% * 0.0958% (0.43 1.00 0.02 0.02) = 0.003% HA ALA 65 - HE2 LYS+ 58 14.14 +/- 3.03 1.434% * 0.0339% (0.15 1.00 0.02 0.02) = 0.001% HA ARG+ 110 - HE2 LYS+ 58 41.89 +/-14.23 0.521% * 0.0829% (0.37 1.00 0.02 0.02) = 0.001% HA ASP- 70 - HB2 ASP- 52 7.83 +/- 2.14 8.249% * 0.0044% (0.02 1.00 0.02 0.02) = 0.001% HB2 SER 67 - HB2 ASP- 52 10.30 +/- 1.49 3.255% * 0.0054% (0.02 1.00 0.02 0.02) = 0.000% HA VAL 4 - HB2 ASP- 52 12.16 +/- 1.36 1.477% * 0.0087% (0.04 1.00 0.02 0.02) = 0.000% HA ALA 65 - HB2 ASP- 52 15.26 +/- 1.65 0.716% * 0.0031% (0.01 1.00 0.02 0.02) = 0.000% HA ARG+ 110 - HB2 ASP- 52 43.04 +/-14.27 0.234% * 0.0075% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.07 A, kept. Peak 2256 (3.02, 2.94, 41.54 ppm): 3 chemical-shift based assignments, quality = 0.44, support = 4.15, residual support = 239.9: O T HE2 LYS+ 58 - HE3 LYS+ 58 1.75 +/- 0.00 99.801% * 99.9310% (0.44 10.0 10.00 4.15 239.88) = 100.000% kept HB2 TYR 100 - HE3 LYS+ 58 25.72 +/- 7.50 0.093% * 0.0491% (0.22 1.0 1.00 0.02 0.02) = 0.000% HD3 ARG+ 47 - HE3 LYS+ 58 17.73 +/- 1.68 0.106% * 0.0200% (0.09 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 2257 (2.94, 3.02, 41.54 ppm): 22 chemical-shift based assignments, quality = 0.435, support = 4.15, residual support = 239.8: O T HE3 LYS+ 58 - HE2 LYS+ 58 1.75 +/- 0.00 69.208% * 99.2794% (0.43 10.0 10.00 4.15 239.88) = 99.980% kept HG2 MET 26 - HE2 LYS+ 58 13.86 +/- 3.54 11.745% * 0.0846% (0.37 1.0 1.00 0.02 0.02) = 0.014% HB2 PHE 51 - HE2 LYS+ 58 7.48 +/- 1.01 1.265% * 0.0993% (0.43 1.0 1.00 0.02 44.01) = 0.002% HE3 LYS+ 58 - HB2 ASP- 52 5.01 +/- 1.14 11.176% * 0.0090% (0.04 1.0 1.00 0.02 44.86) = 0.001% HB2 ASP- 55 - HE2 LYS+ 58 9.97 +/- 1.50 0.490% * 0.0735% (0.32 1.0 1.00 0.02 0.02) = 0.001% HB2 ASP- 70 - HE2 LYS+ 58 9.37 +/- 2.80 0.929% * 0.0225% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB2 PHE 51 - HB2 ASP- 52 6.04 +/- 0.63 1.951% * 0.0090% (0.04 1.0 1.00 0.02 44.54) = 0.000% HB3 TYR 107 - HE2 LYS+ 58 35.77 +/-12.20 0.141% * 0.0977% (0.43 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 63 - HE2 LYS+ 58 10.69 +/- 2.31 0.604% * 0.0225% (0.10 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 33 - HE2 LYS+ 58 18.23 +/- 2.48 0.074% * 0.0993% (0.43 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 33 - HE2 LYS+ 58 19.19 +/- 2.69 0.064% * 0.0993% (0.43 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 30 - HE2 LYS+ 58 14.39 +/- 2.92 0.195% * 0.0225% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 55 - HB2 ASP- 52 9.36 +/- 0.99 0.519% * 0.0066% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 16 - HE2 LYS+ 58 21.07 +/- 3.34 0.056% * 0.0313% (0.14 1.0 1.00 0.02 0.02) = 0.000% HG2 MET 26 - HB2 ASP- 52 12.95 +/- 2.07 0.230% * 0.0076% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 70 - HB2 ASP- 52 9.45 +/- 1.90 0.672% * 0.0020% (0.01 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 107 - HB2 ASP- 52 36.89 +/-12.42 0.090% * 0.0088% (0.04 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 33 - HB2 ASP- 52 18.25 +/- 1.65 0.068% * 0.0090% (0.04 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 33 - HB2 ASP- 52 19.15 +/- 1.90 0.064% * 0.0090% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 63 - HB2 ASP- 52 12.49 +/- 1.13 0.214% * 0.0020% (0.01 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 30 - HB2 ASP- 52 13.97 +/- 1.89 0.170% * 0.0020% (0.01 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 16 - HB2 ASP- 52 19.71 +/- 3.17 0.075% * 0.0028% (0.01 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 2258 (1.86, 3.02, 41.54 ppm): 22 chemical-shift based assignments, quality = 0.438, support = 5.79, residual support = 238.0: HB2 LYS+ 58 - HE2 LYS+ 58 2.65 +/- 0.88 56.084% * 88.7705% (0.44 5.83 239.88) = 99.112% kept HB2 LYS+ 58 - HB2 ASP- 52 4.75 +/- 0.88 20.055% * 1.0311% (0.04 0.75 44.86) = 0.412% kept QB GLU- 60 - HE2 LYS+ 58 8.32 +/- 1.41 2.318% * 7.6603% (0.42 0.53 1.24) = 0.354% kept HB2 LEU 50 - HE2 LYS+ 58 7.67 +/- 1.36 5.967% * 0.8442% (0.09 0.28 9.25) = 0.100% kept HB2 LYS+ 69 - HE2 LYS+ 58 10.81 +/- 2.64 1.296% * 0.2836% (0.41 0.02 0.02) = 0.007% QB LYS+ 32 - HE2 LYS+ 58 11.66 +/- 2.50 1.320% * 0.2230% (0.32 0.02 0.02) = 0.006% HG3 PRO 17 - HE2 LYS+ 58 17.15 +/- 3.59 0.552% * 0.2347% (0.34 0.02 0.02) = 0.003% HB2 LYS+ 69 - HB2 ASP- 52 9.44 +/- 1.70 1.882% * 0.0256% (0.04 0.02 0.02) = 0.001% QB GLU- 89 - HE2 LYS+ 58 18.87 +/- 4.39 0.376% * 0.1263% (0.18 0.02 0.02) = 0.001% HB VAL 82 - HE2 LYS+ 58 18.34 +/- 1.23 0.204% * 0.2230% (0.32 0.02 0.02) = 0.001% QB GLU- 98 - HE2 LYS+ 58 22.18 +/- 6.15 0.190% * 0.1987% (0.29 0.02 0.02) = 0.001% HB VAL 39 - HE2 LYS+ 58 18.83 +/- 2.25 0.205% * 0.1495% (0.22 0.02 0.02) = 0.001% QB GLU- 60 - HB2 ASP- 52 10.16 +/- 0.83 1.080% * 0.0263% (0.04 0.02 0.02) = 0.001% HB2 LEU 50 - HB2 ASP- 52 6.84 +/- 1.41 4.963% * 0.0055% (0.01 0.02 6.30) = 0.001% HG3 PRO 17 - HB2 ASP- 52 15.30 +/- 3.07 1.025% * 0.0212% (0.03 0.02 0.02) = 0.000% QB GLU- 101 - HE2 LYS+ 58 24.28 +/- 6.80 0.214% * 0.0854% (0.12 0.02 0.02) = 0.000% QB LYS+ 32 - HB2 ASP- 52 12.07 +/- 1.38 0.844% * 0.0202% (0.03 0.02 0.02) = 0.000% QB GLU- 101 - HB2 ASP- 52 25.04 +/- 7.63 0.596% * 0.0077% (0.01 0.02 0.02) = 0.000% HB VAL 82 - HB2 ASP- 52 18.31 +/- 1.04 0.184% * 0.0202% (0.03 0.02 0.02) = 0.000% QB GLU- 98 - HB2 ASP- 52 23.07 +/- 6.27 0.201% * 0.0180% (0.03 0.02 0.02) = 0.000% QB GLU- 89 - HB2 ASP- 52 19.21 +/- 3.39 0.264% * 0.0114% (0.02 0.02 0.02) = 0.000% HB VAL 39 - HB2 ASP- 52 18.96 +/- 1.25 0.179% * 0.0135% (0.02 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 2259 (1.57, 3.02, 41.54 ppm): 26 chemical-shift based assignments, quality = 0.318, support = 5.57, residual support = 237.3: O QD LYS+ 58 - HE2 LYS+ 58 2.45 +/- 0.09 33.133% * 64.7587% (0.32 10.0 1.00 5.55 239.88) = 88.080% kept HB3 LYS+ 58 - HE2 LYS+ 58 3.63 +/- 0.56 12.671% * 19.0949% (0.31 1.0 1.00 6.08 239.88) = 9.932% kept HB2 LEU 57 - HE2 LYS+ 58 7.20 +/- 1.24 1.943% * 13.2176% (0.23 1.0 1.00 5.63 170.62) = 1.054% kept QD LYS+ 58 - HB2 ASP- 52 2.80 +/- 1.09 32.796% * 0.5851% (0.03 1.0 1.00 2.00 44.86) = 0.788% kept HB3 LYS+ 58 - HB2 ASP- 52 4.71 +/- 0.83 5.783% * 0.5272% (0.03 1.0 1.00 1.86 44.86) = 0.125% kept T HG3 LYS+ 34 - HE2 LYS+ 58 16.39 +/- 3.44 0.198% * 0.7998% (0.40 1.0 10.00 0.02 0.02) = 0.006% HG LEU 61 - HE2 LYS+ 58 11.34 +/- 3.71 4.537% * 0.0275% (0.14 1.0 1.00 0.02 0.02) = 0.005% QD LYS+ 69 - HE2 LYS+ 58 9.67 +/- 2.50 1.036% * 0.0800% (0.40 1.0 1.00 0.02 0.02) = 0.003% HB3 LYS+ 69 - HE2 LYS+ 58 11.14 +/- 2.80 0.773% * 0.0367% (0.18 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 10 - HE2 LYS+ 58 11.34 +/- 1.59 0.365% * 0.0729% (0.36 1.0 1.00 0.02 0.02) = 0.001% HB3 GLN 49 - HE2 LYS+ 58 9.39 +/- 1.43 0.719% * 0.0156% (0.08 1.0 1.00 0.02 0.02) = 0.000% T QB ARG+ 115 - HE2 LYS+ 58 48.62 +/-15.26 0.021% * 0.5409% (0.27 1.0 10.00 0.02 0.02) = 0.000% HG2 ARG+ 47 - HE2 LYS+ 58 15.80 +/- 2.10 0.140% * 0.0613% (0.30 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HE2 LYS+ 58 10.78 +/- 2.10 0.583% * 0.0138% (0.07 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 69 - HB2 ASP- 52 9.07 +/- 1.47 0.986% * 0.0072% (0.04 1.0 1.00 0.02 0.02) = 0.000% T HG2 ARG+ 47 - HB2 ASP- 52 16.45 +/- 1.29 0.118% * 0.0554% (0.03 1.0 10.00 0.02 0.02) = 0.000% HB3 LYS+ 69 - HB2 ASP- 52 9.40 +/- 1.86 0.998% * 0.0033% (0.02 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HB2 ASP- 52 10.49 +/- 0.89 0.478% * 0.0066% (0.03 1.0 1.00 0.02 0.45) = 0.000% HB2 LEU 57 - HB2 ASP- 52 8.70 +/- 0.85 0.713% * 0.0042% (0.02 1.0 1.00 0.02 22.66) = 0.000% HD3 LYS+ 20 - HE2 LYS+ 58 17.63 +/- 2.21 0.099% * 0.0275% (0.14 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 34 - HB2 ASP- 52 15.40 +/- 2.53 0.190% * 0.0072% (0.04 1.0 1.00 0.02 0.02) = 0.000% HG LEU 61 - HB2 ASP- 52 12.81 +/- 3.64 0.544% * 0.0025% (0.01 1.0 1.00 0.02 0.02) = 0.000% T QB ARG+ 115 - HB2 ASP- 52 49.70 +/-15.42 0.027% * 0.0489% (0.02 1.0 10.00 0.02 0.02) = 0.000% HB3 GLN 49 - HB2 ASP- 52 10.06 +/- 0.88 0.540% * 0.0014% (0.01 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HB2 ASP- 52 11.11 +/- 1.37 0.453% * 0.0012% (0.01 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 20 - HB2 ASP- 52 15.79 +/- 1.84 0.155% * 0.0025% (0.01 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 2260 (1.44, 3.02, 41.54 ppm): 16 chemical-shift based assignments, quality = 0.167, support = 5.94, residual support = 237.1: O HG2 LYS+ 58 - HE2 LYS+ 58 3.12 +/- 0.53 45.875% * 93.5218% (0.17 10.0 5.99 239.88) = 98.703% kept HG2 LYS+ 58 - HB2 ASP- 52 3.85 +/- 0.67 29.576% * 1.0937% (0.02 1.0 2.59 44.86) = 0.744% kept HG2 ARG+ 78 - HE2 LYS+ 58 10.96 +/- 2.25 5.146% * 4.4511% (0.43 1.0 0.36 0.02) = 0.527% kept QG2 THR 10 - HE2 LYS+ 58 11.34 +/- 1.59 1.269% * 0.2489% (0.44 1.0 0.02 0.02) = 0.007% HG2 LYS+ 66 - HE2 LYS+ 58 11.04 +/- 3.20 2.565% * 0.0693% (0.12 1.0 0.02 0.02) = 0.004% HG12 ILE 79 - HE2 LYS+ 58 11.03 +/- 1.67 1.889% * 0.0850% (0.15 1.0 0.02 0.02) = 0.004% HG3 LYS+ 66 - HE2 LYS+ 58 10.56 +/- 2.48 2.310% * 0.0621% (0.11 1.0 0.02 0.02) = 0.003% HG13 ILE 9 - HE2 LYS+ 58 16.41 +/- 2.60 0.459% * 0.2492% (0.44 1.0 0.02 0.02) = 0.003% HG2 ARG+ 78 - HB2 ASP- 52 9.32 +/- 1.80 2.844% * 0.0221% (0.04 1.0 0.02 2.48) = 0.001% QB ALA 13 - HE2 LYS+ 58 18.09 +/- 2.10 0.329% * 0.1213% (0.22 1.0 0.02 0.02) = 0.001% QG2 THR 10 - HB2 ASP- 52 10.49 +/- 0.89 1.503% * 0.0225% (0.04 1.0 0.02 0.45) = 0.001% HG12 ILE 79 - HB2 ASP- 52 9.32 +/- 1.82 2.540% * 0.0077% (0.01 1.0 0.02 0.12) = 0.000% HG13 ILE 9 - HB2 ASP- 52 15.14 +/- 2.36 0.589% * 0.0225% (0.04 1.0 0.02 0.02) = 0.000% HG2 LYS+ 66 - HB2 ASP- 52 11.37 +/- 2.06 1.325% * 0.0063% (0.01 1.0 0.02 0.02) = 0.000% HG3 LYS+ 66 - HB2 ASP- 52 10.64 +/- 1.76 1.445% * 0.0056% (0.01 1.0 0.02 0.02) = 0.000% QB ALA 13 - HB2 ASP- 52 18.05 +/- 2.00 0.336% * 0.0110% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 2261 (1.33, 3.02, 41.54 ppm): 24 chemical-shift based assignments, quality = 0.441, support = 5.91, residual support = 238.7: O HG3 LYS+ 58 - HE2 LYS+ 58 3.31 +/- 0.47 36.599% * 98.9471% (0.44 10.0 5.94 239.88) = 99.405% kept HG3 LYS+ 58 - HB2 ASP- 52 2.92 +/- 0.77 48.082% * 0.4397% (0.04 1.0 0.98 44.86) = 0.580% kept HB3 LEU 28 - HE2 LYS+ 58 10.48 +/- 2.64 4.883% * 0.0444% (0.20 1.0 0.02 0.02) = 0.006% QG2 THR 10 - HE2 LYS+ 58 11.34 +/- 1.59 1.257% * 0.0866% (0.39 1.0 0.02 0.02) = 0.003% HB3 LEU 35 - HE2 LYS+ 58 13.57 +/- 2.38 0.748% * 0.0826% (0.37 1.0 0.02 0.02) = 0.002% HG2 LYS+ 20 - HE2 LYS+ 58 16.22 +/- 1.90 0.361% * 0.0981% (0.44 1.0 0.02 0.02) = 0.001% HB2 LYS+ 20 - HE2 LYS+ 58 15.40 +/- 2.48 0.484% * 0.0444% (0.20 1.0 0.02 0.02) = 0.001% HB3 LYS+ 21 - HE2 LYS+ 58 17.63 +/- 1.85 0.267% * 0.0521% (0.23 1.0 0.02 0.02) = 0.000% HG12 ILE 48 - HE2 LYS+ 58 14.62 +/- 2.00 0.688% * 0.0196% (0.09 1.0 0.02 0.02) = 0.000% QG LYS+ 109 - HE2 LYS+ 58 35.48 +/-12.64 0.595% * 0.0173% (0.08 1.0 0.02 0.02) = 0.000% QG2 THR 10 - HB2 ASP- 52 10.49 +/- 0.89 1.182% * 0.0078% (0.04 1.0 0.02 0.45) = 0.000% HG3 ARG+ 47 - HE2 LYS+ 58 15.86 +/- 1.55 0.383% * 0.0173% (0.08 1.0 0.02 0.02) = 0.000% QG LYS+ 92 - HE2 LYS+ 58 21.21 +/- 5.40 0.348% * 0.0173% (0.08 1.0 0.02 0.02) = 0.000% HB3 LEU 28 - HB2 ASP- 52 11.24 +/- 1.54 1.002% * 0.0040% (0.02 1.0 0.02 0.02) = 0.000% HB3 LEU 35 - HB2 ASP- 52 13.61 +/- 1.45 0.536% * 0.0075% (0.03 1.0 0.02 0.02) = 0.000% HG2 LYS+ 20 - HB2 ASP- 52 14.50 +/- 1.66 0.437% * 0.0089% (0.04 1.0 0.02 0.02) = 0.000% HB2 LYS+ 20 - HB2 ASP- 52 13.39 +/- 1.47 0.534% * 0.0040% (0.02 1.0 0.02 0.02) = 0.000% HB3 LYS+ 21 - HB2 ASP- 52 15.17 +/- 1.43 0.400% * 0.0047% (0.02 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HE2 LYS+ 58 61.42 +/-17.18 0.020% * 0.0826% (0.37 1.0 0.02 0.02) = 0.000% HG12 ILE 48 - HB2 ASP- 52 14.85 +/- 1.67 0.491% * 0.0018% (0.01 1.0 0.02 0.02) = 0.000% HG3 ARG+ 47 - HB2 ASP- 52 16.59 +/- 0.95 0.277% * 0.0016% (0.01 1.0 0.02 0.02) = 0.000% QG LYS+ 109 - HB2 ASP- 52 36.36 +/-12.70 0.205% * 0.0016% (0.01 1.0 0.02 0.02) = 0.000% QG LYS+ 92 - HB2 ASP- 52 22.10 +/- 4.57 0.201% * 0.0016% (0.01 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HB2 ASP- 52 62.48 +/-17.43 0.023% * 0.0075% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 2262 (1.85, 1.58, 27.63 ppm): 24 chemical-shift based assignments, quality = 0.742, support = 6.02, residual support = 233.9: O HB2 LYS+ 58 - QD LYS+ 58 2.67 +/- 0.34 37.941% * 74.3813% (0.80 10.0 6.28 239.88) = 88.301% kept O HB3 LYS+ 58 - QD LYS+ 58 3.30 +/- 0.34 21.021% * 13.4949% (0.15 10.0 5.01 239.88) = 8.876% kept HB VAL 82 - HG2 ARG+ 47 6.96 +/- 2.35 13.263% * 4.6373% (0.82 1.0 1.21 35.82) = 1.924% kept HB2 LEU 50 - QD LYS+ 58 6.39 +/- 1.10 5.143% * 3.4311% (0.49 1.0 1.52 9.25) = 0.552% kept QB GLU- 60 - QD LYS+ 58 7.92 +/- 1.34 3.206% * 3.2255% (0.56 1.0 1.24 1.24) = 0.324% kept QB GLU- 60 - HG2 ARG+ 47 7.75 +/- 3.17 4.950% * 0.0467% (0.50 1.0 0.02 0.02) = 0.007% QB LYS+ 32 - HG2 ARG+ 47 10.07 +/- 3.11 1.377% * 0.0763% (0.82 1.0 0.02 0.02) = 0.003% QB LYS+ 32 - QD LYS+ 58 10.40 +/- 1.86 0.942% * 0.0850% (0.92 1.0 0.02 0.02) = 0.003% HB2 LYS+ 69 - QD LYS+ 58 9.04 +/- 2.19 1.526% * 0.0485% (0.52 1.0 0.02 0.02) = 0.002% QB GLU- 89 - HG2 ARG+ 47 9.66 +/- 3.56 6.057% * 0.0104% (0.11 1.0 0.02 0.02) = 0.002% HG3 PRO 17 - QD LYS+ 58 14.63 +/- 3.09 0.469% * 0.0856% (0.92 1.0 0.02 0.02) = 0.001% HB2 LEU 50 - HG2 ARG+ 47 11.63 +/- 1.15 0.513% * 0.0405% (0.44 1.0 0.02 0.02) = 0.001% HG2 LYS+ 32 - QD LYS+ 58 12.10 +/- 1.97 0.548% * 0.0353% (0.38 1.0 0.02 0.02) = 0.001% HG3 PRO 17 - HG2 ARG+ 47 16.18 +/- 2.75 0.243% * 0.0769% (0.83 1.0 0.02 0.02) = 0.001% HB VAL 82 - QD LYS+ 58 16.21 +/- 1.10 0.199% * 0.0850% (0.92 1.0 0.02 0.02) = 0.001% HB2 LYS+ 58 - HG2 ARG+ 47 15.16 +/- 1.79 0.230% * 0.0668% (0.72 1.0 0.02 0.02) = 0.000% HG2 LYS+ 32 - HG2 ARG+ 47 12.92 +/- 2.46 0.478% * 0.0317% (0.34 1.0 0.02 0.02) = 0.000% HB VAL 39 - HG2 ARG+ 47 12.40 +/- 2.53 0.536% * 0.0135% (0.15 1.0 0.02 0.02) = 0.000% QB GLU- 98 - HG2 ARG+ 47 17.67 +/- 4.87 0.301% * 0.0214% (0.23 1.0 0.02 0.02) = 0.000% QB GLU- 98 - QD LYS+ 58 19.82 +/- 5.52 0.218% * 0.0238% (0.26 1.0 0.02 0.02) = 0.000% HB2 LYS+ 69 - HG2 ARG+ 47 21.00 +/- 1.42 0.088% * 0.0436% (0.47 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG2 ARG+ 47 14.30 +/- 1.65 0.279% * 0.0121% (0.13 1.0 0.02 0.02) = 0.000% QB GLU- 89 - QD LYS+ 58 16.74 +/- 3.58 0.277% * 0.0116% (0.13 1.0 0.02 0.02) = 0.000% HB VAL 39 - QD LYS+ 58 16.67 +/- 1.64 0.196% * 0.0150% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 2263 (1.33, 1.58, 27.63 ppm): 24 chemical-shift based assignments, quality = 0.732, support = 5.34, residual support = 231.9: O HG3 LYS+ 58 - QD LYS+ 58 2.24 +/- 0.06 29.048% * 79.7127% (0.92 10.0 5.59 239.88) = 75.186% kept O HG3 ARG+ 47 - HG2 ARG+ 47 1.75 +/- 0.00 60.231% * 12.5408% (0.15 10.0 4.61 210.05) = 24.527% kept QG2 THR 10 - HG2 ARG+ 47 7.57 +/- 1.33 1.171% * 3.8040% (0.73 1.0 1.21 0.47) = 0.145% kept HG12 ILE 48 - HG2 ARG+ 47 7.02 +/- 1.14 1.275% * 3.1004% (0.16 1.0 4.38 48.94) = 0.128% kept HG2 LYS+ 20 - HG2 ARG+ 47 12.53 +/- 3.67 3.839% * 0.0710% (0.82 1.0 0.02 0.02) = 0.009% QG2 THR 10 - QD LYS+ 58 9.74 +/- 1.41 0.453% * 0.0698% (0.81 1.0 0.02 0.02) = 0.001% HB3 LEU 28 - QD LYS+ 58 9.40 +/- 2.12 0.754% * 0.0357% (0.41 1.0 0.02 0.02) = 0.001% HB3 LEU 35 - HG2 ARG+ 47 10.93 +/- 2.57 0.406% * 0.0598% (0.69 1.0 0.02 0.02) = 0.001% HB2 LYS+ 20 - HG2 ARG+ 47 13.52 +/- 3.30 0.698% * 0.0321% (0.37 1.0 0.02 0.02) = 0.001% HB3 LEU 35 - QD LYS+ 58 11.94 +/- 1.77 0.254% * 0.0666% (0.77 1.0 0.02 0.02) = 0.001% HG2 LYS+ 20 - QD LYS+ 58 13.80 +/- 1.30 0.141% * 0.0790% (0.92 1.0 0.02 0.02) = 0.000% HB3 LYS+ 21 - HG2 ARG+ 47 18.42 +/- 3.78 0.237% * 0.0377% (0.44 1.0 0.02 0.02) = 0.000% HG3 LYS+ 58 - HG2 ARG+ 47 14.85 +/- 1.30 0.107% * 0.0716% (0.83 1.0 0.02 0.02) = 0.000% HB2 LYS+ 20 - QD LYS+ 58 13.01 +/- 1.83 0.186% * 0.0357% (0.41 1.0 0.02 0.02) = 0.000% HB3 LYS+ 21 - QD LYS+ 58 14.87 +/- 0.95 0.104% * 0.0419% (0.49 1.0 0.02 0.02) = 0.000% HB3 LEU 28 - HG2 ARG+ 47 15.40 +/- 2.82 0.116% * 0.0321% (0.37 1.0 0.02 0.02) = 0.000% QG LYS+ 92 - HG2 ARG+ 47 14.08 +/- 3.93 0.261% * 0.0125% (0.15 1.0 0.02 0.02) = 0.000% QG LYS+ 109 - QD LYS+ 58 31.82 +/-11.27 0.234% * 0.0140% (0.16 1.0 0.02 0.02) = 0.000% HG12 ILE 48 - QD LYS+ 58 13.05 +/- 1.64 0.194% * 0.0158% (0.18 1.0 0.02 0.02) = 0.000% HG3 ARG+ 47 - QD LYS+ 58 14.25 +/- 1.28 0.123% * 0.0140% (0.16 1.0 0.02 0.02) = 0.000% QG LYS+ 92 - QD LYS+ 58 19.05 +/- 4.30 0.084% * 0.0140% (0.16 1.0 0.02 0.02) = 0.000% QG LYS+ 109 - HG2 ARG+ 47 32.38 +/-10.54 0.070% * 0.0125% (0.15 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - QD LYS+ 58 55.08 +/-15.35 0.011% * 0.0666% (0.77 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HG2 ARG+ 47 59.11 +/-15.10 0.005% * 0.0598% (0.69 1.0 0.02 0.02) = 0.000% Distance limit 2.63 A violated in 0 structures by 0.00 A, kept. Peak 2264 (6.83, 2.94, 41.54 ppm): 1 chemical-shift based assignment, quality = 0.42, support = 2.99, residual support = 19.9: QE TYR 77 - HE3 LYS+ 58 5.77 +/- 1.25 100.000% *100.0000% (0.42 2.99 19.89) = 100.000% kept Distance limit 5.10 A violated in 6 structures by 0.92 A, kept. Peak 2265 (6.83, 3.02, 41.54 ppm): 2 chemical-shift based assignments, quality = 0.357, support = 3.96, residual support = 18.1: T QE TYR 77 - HE2 LYS+ 58 5.37 +/- 1.46 31.400% * 91.7131% (0.42 10.00 4.07 19.89) = 83.514% kept T QE TYR 77 - HB2 ASP- 52 3.05 +/- 0.87 68.600% * 8.2869% (0.04 10.00 3.42 8.80) = 16.486% kept Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 2266 (4.77, 3.02, 41.54 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2267 (4.63, 1.58, 27.63 ppm): 14 chemical-shift based assignments, quality = 0.373, support = 6.94, residual support = 208.9: O T HA ARG+ 47 - HG2 ARG+ 47 3.15 +/- 0.64 66.784% * 92.3316% (0.37 10.0 10.00 6.98 210.05) = 99.458% kept T HA ASP- 15 - HG2 ARG+ 47 13.36 +/- 3.49 9.826% * 1.9482% (0.79 1.0 10.00 0.02 0.02) = 0.309% kept HA SER 67 - QD LYS+ 58 8.57 +/- 2.30 7.164% * 1.5034% (0.23 1.0 1.00 0.53 0.02) = 0.174% kept T HA ASP- 15 - QD LYS+ 58 17.43 +/- 2.57 0.601% * 2.1687% (0.87 1.0 10.00 0.02 0.02) = 0.021% T HA ARG+ 47 - QD LYS+ 58 14.07 +/- 1.06 0.934% * 1.0278% (0.41 1.0 10.00 0.02 0.02) = 0.015% HA PRO 17 - HG2 ARG+ 47 13.42 +/- 2.54 2.003% * 0.1720% (0.69 1.0 1.00 0.02 0.02) = 0.006% HA LEU 61 - HG2 ARG+ 47 10.85 +/- 4.73 4.980% * 0.0514% (0.21 1.0 1.00 0.02 0.19) = 0.004% HA THR 42 - HG2 ARG+ 47 11.79 +/- 1.03 1.470% * 0.1649% (0.67 1.0 1.00 0.02 0.02) = 0.004% HA LEU 61 - QD LYS+ 58 10.43 +/- 1.71 4.031% * 0.0572% (0.23 1.0 1.00 0.02 0.02) = 0.004% HA PRO 17 - QD LYS+ 58 14.14 +/- 2.13 1.202% * 0.1915% (0.77 1.0 1.00 0.02 0.02) = 0.004% HA THR 42 - QD LYS+ 58 18.62 +/- 1.53 0.424% * 0.1836% (0.74 1.0 1.00 0.02 0.02) = 0.001% HA SER 67 - HG2 ARG+ 47 17.10 +/- 1.45 0.510% * 0.0514% (0.21 1.0 1.00 0.02 0.02) = 0.000% HA TRP 117 - QD LYS+ 58 53.50 +/-16.19 0.040% * 0.0782% (0.32 1.0 1.00 0.02 0.02) = 0.000% HA TRP 117 - HG2 ARG+ 47 56.71 +/-16.16 0.029% * 0.0702% (0.28 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 2268 (4.77, 1.58, 27.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2269 (6.85, 1.58, 27.63 ppm): 4 chemical-shift based assignments, quality = 0.763, support = 3.07, residual support = 17.5: QE TYR 77 - QD LYS+ 58 3.64 +/- 1.04 62.940% * 78.9881% (0.80 3.31 19.89) = 87.560% kept HE22 GLN 56 - QD LYS+ 58 5.57 +/- 1.92 34.712% * 20.3229% (0.49 1.40 0.94) = 12.425% kept QE TYR 77 - HG2 ARG+ 47 15.28 +/- 1.39 1.585% * 0.4289% (0.72 0.02 0.02) = 0.012% HE22 GLN 56 - HG2 ARG+ 47 18.11 +/- 1.45 0.762% * 0.2601% (0.44 0.02 0.02) = 0.003% Distance limit 4.60 A violated in 0 structures by 0.04 A, kept. Peak 2270 (9.49, 1.58, 27.63 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 9.03, residual support = 239.8: HN LYS+ 58 - QD LYS+ 58 3.61 +/- 0.75 84.360% * 99.6587% (0.92 9.04 239.88) = 99.982% kept HN THR 10 - HG2 ARG+ 47 9.99 +/- 2.16 10.445% * 0.0677% (0.28 0.02 0.47) = 0.008% HN LYS+ 58 - HG2 ARG+ 47 12.24 +/- 1.56 3.186% * 0.1981% (0.83 0.02 0.02) = 0.008% HN THR 10 - QD LYS+ 58 13.19 +/- 1.30 2.009% * 0.0754% (0.32 0.02 0.02) = 0.002% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 2271 (8.23, 1.58, 27.63 ppm): 12 chemical-shift based assignments, quality = 0.795, support = 3.47, residual support = 44.2: HN ASP- 52 - QD LYS+ 58 2.74 +/- 0.77 79.134% * 89.5441% (0.80 3.51 44.86) = 98.588% kept HN ASP- 70 - QD LYS+ 58 7.40 +/- 2.19 14.028% * 7.0792% (0.26 0.87 0.02) = 1.382% kept HN ASP- 90 - HG2 ARG+ 47 11.00 +/- 3.19 2.934% * 0.2574% (0.40 0.02 0.02) = 0.011% HN ASP- 93 - HG2 ARG+ 47 14.95 +/- 4.78 1.622% * 0.3632% (0.57 0.02 0.02) = 0.008% HN ASP- 52 - HG2 ARG+ 47 14.73 +/- 0.97 0.861% * 0.4586% (0.72 0.02 0.02) = 0.005% HN ASP- 93 - QD LYS+ 58 20.34 +/- 4.88 0.354% * 0.4043% (0.64 0.02 0.02) = 0.002% HN THR 111 - QD LYS+ 58 39.07 +/-12.92 0.192% * 0.5873% (0.92 0.02 0.02) = 0.002% HN ASP- 90 - QD LYS+ 58 19.71 +/- 3.05 0.364% * 0.2865% (0.45 0.02 0.02) = 0.001% HN THR 111 - HG2 ARG+ 47 39.85 +/-12.67 0.097% * 0.5276% (0.83 0.02 0.02) = 0.001% HN ASP- 70 - HG2 ARG+ 47 19.38 +/- 1.54 0.336% * 0.1470% (0.23 0.02 0.02) = 0.001% HN ARG+ 115 - QD LYS+ 58 48.21 +/-14.92 0.041% * 0.1817% (0.29 0.02 0.02) = 0.000% HN ARG+ 115 - HG2 ARG+ 47 50.53 +/-14.95 0.036% * 0.1632% (0.26 0.02 0.02) = 0.000% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 2272 (8.37, 1.58, 27.63 ppm): 16 chemical-shift based assignments, quality = 0.631, support = 2.36, residual support = 9.11: HN LEU 50 - QD LYS+ 58 6.63 +/- 1.08 25.824% * 92.2117% (0.64 2.40 9.25) = 98.493% kept HN THR 11 - HG2 ARG+ 47 8.74 +/- 1.80 17.013% * 0.5688% (0.47 0.02 0.02) = 0.400% kept HN LEU 50 - HG2 ARG+ 47 9.42 +/- 1.13 9.962% * 0.6901% (0.57 0.02 0.02) = 0.284% kept HN ASN 88 - HG2 ARG+ 47 9.42 +/- 2.35 15.669% * 0.2793% (0.23 0.02 0.02) = 0.181% kept HN VAL 4 - QD LYS+ 58 13.36 +/- 1.30 3.629% * 1.0030% (0.83 0.02 0.02) = 0.151% kept HN ASP- 105 - QD LYS+ 58 28.46 +/- 9.51 7.952% * 0.3109% (0.26 0.02 0.02) = 0.102% kept HN ASP- 104 - HG2 ARG+ 47 26.08 +/- 6.90 2.396% * 0.9958% (0.82 0.02 0.02) = 0.099% HN ASP- 104 - QD LYS+ 58 27.21 +/- 8.20 1.580% * 1.1085% (0.92 0.02 0.02) = 0.072% HN THR 11 - QD LYS+ 58 14.20 +/- 1.33 2.742% * 0.6332% (0.52 0.02 0.02) = 0.072% HN VAL 4 - HG2 ARG+ 47 22.88 +/- 2.47 1.036% * 0.9010% (0.75 0.02 0.02) = 0.039% HN ASP- 105 - HG2 ARG+ 47 27.40 +/- 8.38 3.141% * 0.2793% (0.23 0.02 0.02) = 0.036% HN GLU- 3 - QD LYS+ 58 14.68 +/- 1.29 2.683% * 0.2213% (0.18 0.02 0.02) = 0.025% HN GLU- 98 - HG2 ARG+ 47 19.46 +/- 5.09 3.233% * 0.1360% (0.11 0.02 0.02) = 0.018% HN ASN 88 - QD LYS+ 58 20.02 +/- 2.40 1.007% * 0.3109% (0.26 0.02 0.02) = 0.013% HN GLU- 98 - QD LYS+ 58 22.15 +/- 5.90 1.365% * 0.1514% (0.13 0.02 0.02) = 0.009% HN GLU- 3 - HG2 ARG+ 47 24.69 +/- 2.50 0.769% * 0.1988% (0.16 0.02 0.02) = 0.006% Distance limit 5.19 A violated in 3 structures by 0.64 A, kept. Peak 2273 (5.14, 1.33, 23.75 ppm): 3 chemical-shift based assignments, quality = 0.914, support = 5.2, residual support = 44.0: HA PHE 51 - HG3 LYS+ 58 3.51 +/- 0.46 94.417% * 99.5740% (0.91 5.20 44.01) = 99.984% kept HA LEU 7 - HG3 LYS+ 58 10.67 +/- 1.55 4.637% * 0.3034% (0.72 0.02 0.02) = 0.015% HA THR 11 - HG3 LYS+ 58 16.96 +/- 0.62 0.946% * 0.1226% (0.29 0.02 0.02) = 0.001% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 2274 (6.85, 1.33, 23.75 ppm): 2 chemical-shift based assignments, quality = 0.624, support = 3.08, residual support = 18.0: QE TYR 77 - HG3 LYS+ 58 3.55 +/- 1.20 75.374% * 74.9451% (0.61 3.31 19.89) = 90.153% kept HE22 GLN 56 - HG3 LYS+ 58 7.32 +/- 1.40 24.626% * 25.0549% (0.72 0.94 0.94) = 9.847% kept Distance limit 4.50 A violated in 0 structures by 0.03 A, kept. Peak 2275 (8.23, 1.33, 23.75 ppm): 6 chemical-shift based assignments, quality = 0.821, support = 6.53, residual support = 44.8: HN ASP- 52 - HG3 LYS+ 58 3.07 +/- 0.89 83.336% * 99.0361% (0.82 6.53 44.86) = 99.978% kept HN ASP- 70 - HG3 LYS+ 58 7.69 +/- 2.16 15.112% * 0.0972% (0.26 0.02 0.02) = 0.018% HN THR 111 - HG3 LYS+ 58 43.54 +/-14.36 0.513% * 0.3487% (0.94 0.02 0.02) = 0.002% HN ASP- 93 - HG3 LYS+ 58 22.35 +/- 5.13 0.495% * 0.2401% (0.65 0.02 0.02) = 0.001% HN ASP- 90 - HG3 LYS+ 58 21.35 +/- 2.81 0.416% * 0.1701% (0.46 0.02 0.02) = 0.001% HN ARG+ 115 - HG3 LYS+ 58 53.84 +/-16.67 0.127% * 0.1079% (0.29 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 2276 (9.49, 1.33, 23.75 ppm): 2 chemical-shift based assignments, quality = 0.945, support = 9.74, residual support = 239.9: HN LYS+ 58 - HG3 LYS+ 58 3.09 +/- 0.30 98.739% * 99.9298% (0.94 9.74 239.88) = 99.999% kept HN THR 10 - HG3 LYS+ 58 13.67 +/- 1.08 1.261% * 0.0702% (0.32 0.02 0.02) = 0.001% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 2277 (5.14, 1.42, 23.75 ppm): 3 chemical-shift based assignments, quality = 0.914, support = 6.4, residual support = 44.0: T HA PHE 51 - HG2 LYS+ 58 2.61 +/- 0.51 97.596% * 99.8890% (0.91 10.00 6.40 44.01) = 99.998% kept HA LEU 7 - HG2 LYS+ 58 11.02 +/- 1.68 1.873% * 0.0791% (0.72 1.00 0.02 0.02) = 0.002% HA THR 11 - HG2 LYS+ 58 16.14 +/- 0.84 0.531% * 0.0319% (0.29 1.00 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 2278 (6.85, 1.42, 23.75 ppm): 2 chemical-shift based assignments, quality = 0.636, support = 2.96, residual support = 16.0: QE TYR 77 - HG2 LYS+ 58 4.39 +/- 0.93 66.294% * 66.0177% (0.61 3.35 19.89) = 79.257% kept HE22 GLN 56 - HG2 LYS+ 58 6.92 +/- 1.76 33.706% * 33.9823% (0.72 1.46 0.94) = 20.743% kept Distance limit 4.55 A violated in 0 structures by 0.09 A, kept. Peak 2279 (8.23, 1.42, 23.75 ppm): 6 chemical-shift based assignments, quality = 0.821, support = 6.8, residual support = 44.9: HN ASP- 52 - HG2 LYS+ 58 2.78 +/- 0.70 90.983% * 99.0740% (0.82 6.80 44.86) = 99.988% kept HN ASP- 70 - HG2 LYS+ 58 9.01 +/- 2.27 7.478% * 0.0933% (0.26 0.02 0.02) = 0.008% HN THR 111 - HG2 LYS+ 58 43.16 +/-14.13 0.525% * 0.3350% (0.94 0.02 0.02) = 0.002% HN ASP- 93 - HG2 LYS+ 58 21.43 +/- 5.52 0.460% * 0.2306% (0.65 0.02 0.02) = 0.001% HN ASP- 90 - HG2 LYS+ 58 20.36 +/- 3.26 0.416% * 0.1634% (0.46 0.02 0.02) = 0.001% HN ARG+ 115 - HG2 LYS+ 58 53.47 +/-16.49 0.138% * 0.1036% (0.29 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 2280 (9.49, 1.42, 23.75 ppm): 2 chemical-shift based assignments, quality = 0.945, support = 9.74, residual support = 239.9: HN LYS+ 58 - HG2 LYS+ 58 1.98 +/- 0.30 99.594% * 99.9299% (0.94 9.74 239.88) = 100.000% kept HN THR 10 - HG2 LYS+ 58 13.12 +/- 1.16 0.406% * 0.0701% (0.32 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 2281 (6.89, 1.45, 31.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2282 (9.49, 1.45, 31.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2283 (9.49, 1.86, 31.84 ppm): 2 chemical-shift based assignments, quality = 0.808, support = 10.4, residual support = 239.9: O HN LYS+ 58 - HB2 LYS+ 58 3.53 +/- 0.25 98.732% * 99.9658% (0.81 10.0 10.39 239.88) = 100.000% kept HN THR 10 - HB2 LYS+ 58 15.38 +/- 1.35 1.268% * 0.0342% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 2284 (8.72, 1.86, 31.84 ppm): 3 chemical-shift based assignments, quality = 0.42, support = 0.02, residual support = 0.02: HN LYS+ 32 - HB2 LYS+ 58 11.12 +/- 2.48 53.735% * 35.4890% (0.39 0.02 0.02) = 57.269% kept HN LYS+ 20 - HB2 LYS+ 58 15.54 +/- 1.70 21.186% * 50.0823% (0.56 0.02 0.02) = 31.864% kept HN ALA 81 - HB2 LYS+ 58 14.70 +/- 0.99 25.079% * 14.4287% (0.16 0.02 0.02) = 10.867% kept Distance limit 4.49 A violated in 20 structures by 5.88 A, eliminated. Peak unassigned. Peak 2285 (6.89, 1.86, 31.84 ppm): 2 chemical-shift based assignments, quality = 0.64, support = 9.29, residual support = 84.5: HN GLY 59 - HB2 LYS+ 58 4.23 +/- 0.35 76.075% * 93.0020% (0.65 9.47 86.43) = 97.688% kept HE22 GLN 56 - HB2 LYS+ 58 7.68 +/- 1.68 23.925% * 6.9980% (0.28 1.67 0.94) = 2.312% kept Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 2286 (9.49, 4.38, 55.13 ppm): 2 chemical-shift based assignments, quality = 0.701, support = 12.0, residual support = 239.9: O HN LYS+ 58 - HA LYS+ 58 2.92 +/- 0.02 99.238% * 99.9658% (0.70 10.0 11.95 239.88) = 100.000% kept HN THR 10 - HA LYS+ 58 15.07 +/- 1.13 0.762% * 0.0342% (0.24 1.0 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 2287 (6.88, 4.38, 55.13 ppm): 2 chemical-shift based assignments, quality = 0.372, support = 10.0, residual support = 83.3: O HN GLY 59 - HA LYS+ 58 3.52 +/- 0.06 78.903% * 87.3911% (0.37 10.0 10.32 86.43) = 96.286% kept HE22 GLN 56 - HA LYS+ 58 7.46 +/- 1.66 21.097% * 12.6089% (0.43 1.0 2.50 0.94) = 3.714% kept Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 2288 (6.88, 4.40, 44.13 ppm): 2 chemical-shift based assignments, quality = 0.496, support = 4.78, residual support = 25.5: O HN GLY 59 - HA1 GLY 59 2.71 +/- 0.18 97.975% * 91.5916% (0.50 10.0 4.79 25.56) = 99.811% kept HE22 GLN 56 - HA1 GLY 59 11.77 +/- 1.55 2.025% * 8.4084% (0.57 1.0 1.59 0.02) = 0.189% kept Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 2289 (8.49, 4.40, 44.13 ppm): 4 chemical-shift based assignments, quality = 0.943, support = 3.95, residual support = 27.5: O HN GLU- 60 - HA1 GLY 59 3.17 +/- 0.39 88.670% * 98.5381% (0.94 10.0 3.96 27.52) = 99.843% kept HN LEU 68 - HA1 GLY 59 7.95 +/- 2.22 10.086% * 1.3537% (0.94 1.0 0.28 0.02) = 0.156% kept HN ASN 12 - HA1 GLY 59 16.68 +/- 1.44 0.749% * 0.0910% (0.87 1.0 0.02 0.02) = 0.001% HN GLU- 89 - HA1 GLY 59 20.23 +/- 3.32 0.494% * 0.0173% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.11 A, kept. Peak 2290 (6.89, 3.68, 44.13 ppm): 2 chemical-shift based assignments, quality = 0.743, support = 5.34, residual support = 25.6: O HN GLY 59 - HA2 GLY 59 2.71 +/- 0.27 98.513% * 99.9574% (0.74 10.0 5.34 25.56) = 99.999% kept HE22 GLN 56 - HA2 GLY 59 11.62 +/- 1.44 1.487% * 0.0426% (0.32 1.0 0.02 0.02) = 0.001% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 2291 (8.49, 3.68, 44.13 ppm): 4 chemical-shift based assignments, quality = 0.927, support = 4.05, residual support = 27.5: O HN GLU- 60 - HA2 GLY 59 2.61 +/- 0.41 93.636% * 98.6250% (0.93 10.0 4.05 27.52) = 99.925% kept HN LEU 68 - HA2 GLY 59 8.96 +/- 2.28 5.414% * 1.2667% (0.93 1.0 0.26 0.02) = 0.074% HN ASN 12 - HA2 GLY 59 16.39 +/- 1.77 0.592% * 0.0910% (0.86 1.0 0.02 0.02) = 0.001% HN GLU- 89 - HA2 GLY 59 19.82 +/- 3.62 0.357% * 0.0173% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.01 A, kept. Peak 2292 (1.85, 3.68, 44.13 ppm): 11 chemical-shift based assignments, quality = 0.593, support = 4.69, residual support = 58.2: HB2 LYS+ 58 - HA2 GLY 59 5.68 +/- 0.34 12.583% * 59.4652% (0.78 6.22 86.43) = 43.313% kept QB GLU- 60 - HA2 GLY 59 4.24 +/- 0.32 29.905% * 22.0884% (0.53 3.41 27.52) = 38.236% kept HB3 LYS+ 58 - HA2 GLY 59 4.92 +/- 0.34 18.018% * 10.3918% (0.15 5.66 86.43) = 10.838% kept HB2 LEU 50 - HA2 GLY 59 6.12 +/- 1.96 18.110% * 7.0535% (0.53 1.09 11.72) = 7.394% kept QB LYS+ 32 - HA2 GLY 59 7.34 +/- 2.53 11.602% * 0.2284% (0.93 0.02 0.02) = 0.153% kept HG2 LYS+ 32 - HA2 GLY 59 9.02 +/- 2.70 5.345% * 0.1026% (0.42 0.02 0.02) = 0.032% HB2 LYS+ 69 - HA2 GLY 59 12.21 +/- 2.39 1.694% * 0.1204% (0.49 0.02 0.02) = 0.012% HB VAL 82 - HA2 GLY 59 14.85 +/- 2.03 0.805% * 0.2284% (0.93 0.02 0.02) = 0.011% HG3 PRO 17 - HA2 GLY 59 17.89 +/- 3.61 0.560% * 0.2289% (0.93 0.02 0.02) = 0.007% HB VAL 39 - HA2 GLY 59 14.57 +/- 2.56 1.071% * 0.0353% (0.14 0.02 0.02) = 0.002% QB GLU- 98 - HA2 GLY 59 20.71 +/- 5.78 0.306% * 0.0571% (0.23 0.02 0.02) = 0.001% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 2293 (0.94, 3.68, 44.13 ppm): 6 chemical-shift based assignments, quality = 0.877, support = 5.9, residual support = 121.4: T HG LEU 57 - HA2 GLY 59 4.49 +/- 0.72 56.568% * 98.8936% (0.88 10.00 5.91 121.43) = 99.936% kept T HG3 ARG+ 74 - HA2 GLY 59 14.14 +/- 1.52 2.438% * 1.0089% (0.90 10.00 0.02 0.02) = 0.044% QD1 LEU 37 - HA2 GLY 59 13.21 +/- 4.01 13.054% * 0.0550% (0.49 1.00 0.02 0.02) = 0.013% QG1 VAL 73 - HA2 GLY 59 7.83 +/- 2.20 20.067% * 0.0141% (0.13 1.00 0.02 0.02) = 0.005% QG1 VAL 39 - HA2 GLY 59 11.38 +/- 2.12 6.008% * 0.0141% (0.13 1.00 0.02 0.02) = 0.002% QG1 VAL 97 - HA2 GLY 59 18.84 +/- 6.17 1.865% * 0.0141% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.24 A, kept. Peak 2294 (0.70, 3.68, 44.13 ppm): 6 chemical-shift based assignments, quality = 0.856, support = 4.1, residual support = 121.0: QD1 LEU 57 - HA2 GLY 59 4.54 +/- 0.97 57.537% * 97.6453% (0.86 4.12 121.43) = 99.641% kept QD1 ILE 79 - HA2 GLY 59 8.76 +/- 2.40 20.007% * 0.4743% (0.86 0.02 0.02) = 0.168% kept QG2 VAL 73 - HA2 GLY 59 8.94 +/- 1.46 13.597% * 0.4861% (0.88 0.02 0.02) = 0.117% kept QG1 VAL 82 - HA2 GLY 59 12.38 +/- 1.54 3.736% * 0.4743% (0.86 0.02 0.02) = 0.031% QG1 VAL 4 - HA2 GLY 59 14.32 +/- 2.04 2.719% * 0.4457% (0.80 0.02 0.02) = 0.021% QG2 VAL 4 - HA2 GLY 59 14.77 +/- 2.15 2.405% * 0.4743% (0.86 0.02 0.02) = 0.020% Distance limit 4.55 A violated in 0 structures by 0.21 A, kept. Peak 2295 (0.12, 3.68, 44.13 ppm): 1 chemical-shift based assignment, quality = 0.878, support = 7.18, residual support = 121.4: T QD2 LEU 57 - HA2 GLY 59 3.38 +/- 0.73 100.000% *100.0000% (0.88 10.00 7.18 121.43) = 100.000% kept Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 2296 (1.85, 4.40, 44.13 ppm): 11 chemical-shift based assignments, quality = 0.712, support = 5.27, residual support = 76.3: T HB2 LYS+ 58 - HA1 GLY 59 5.33 +/- 0.47 13.820% * 82.4345% (0.79 10.00 5.80 86.43) = 78.174% kept QB GLU- 60 - HA1 GLY 59 4.84 +/- 0.22 17.364% * 9.8806% (0.53 1.00 3.54 27.52) = 11.773% kept HB3 LYS+ 58 - HA1 GLY 59 4.44 +/- 0.47 22.410% * 3.8942% (0.15 1.00 4.92 86.43) = 5.988% kept HB2 LEU 50 - HA1 GLY 59 5.38 +/- 1.83 20.326% * 2.0953% (0.53 1.00 0.75 11.72) = 2.922% kept QB LYS+ 32 - HA1 GLY 59 6.74 +/- 2.55 14.061% * 0.8767% (0.94 1.00 0.18 0.02) = 0.846% kept HG2 LYS+ 32 - HA1 GLY 59 8.22 +/- 2.84 7.748% * 0.5299% (0.42 1.00 0.24 0.02) = 0.282% kept HB2 LYS+ 69 - HA1 GLY 59 11.33 +/- 2.23 1.814% * 0.0519% (0.50 1.00 0.02 0.02) = 0.006% HB VAL 82 - HA1 GLY 59 15.19 +/- 1.58 0.570% * 0.0985% (0.94 1.00 0.02 0.02) = 0.004% HG3 PRO 17 - HA1 GLY 59 17.84 +/- 3.09 0.403% * 0.0987% (0.94 1.00 0.02 0.02) = 0.003% HB VAL 39 - HA1 GLY 59 14.34 +/- 2.58 0.982% * 0.0152% (0.15 1.00 0.02 0.02) = 0.001% QB GLU- 98 - HA1 GLY 59 20.89 +/- 6.06 0.502% * 0.0246% (0.24 1.00 0.02 0.02) = 0.001% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 2297 (0.94, 4.40, 44.13 ppm): 6 chemical-shift based assignments, quality = 0.891, support = 6.0, residual support = 121.3: T HG LEU 57 - HA1 GLY 59 5.21 +/- 0.58 47.339% * 98.8936% (0.89 10.00 6.01 121.43) = 99.904% kept T HG3 ARG+ 74 - HA1 GLY 59 13.45 +/- 1.54 3.317% * 1.0089% (0.91 10.00 0.02 0.02) = 0.071% QD1 LEU 37 - HA1 GLY 59 12.93 +/- 3.80 11.531% * 0.0550% (0.50 1.00 0.02 0.02) = 0.014% QG1 VAL 73 - HA1 GLY 59 7.29 +/- 2.20 27.394% * 0.0141% (0.13 1.00 0.02 0.02) = 0.008% QG1 VAL 39 - HA1 GLY 59 11.16 +/- 2.11 7.843% * 0.0141% (0.13 1.00 0.02 0.02) = 0.002% QG1 VAL 97 - HA1 GLY 59 19.09 +/- 6.23 2.577% * 0.0141% (0.13 1.00 0.02 0.02) = 0.001% Distance limit 4.88 A violated in 0 structures by 0.43 A, kept. Peak 2298 (0.70, 4.40, 44.13 ppm): 6 chemical-shift based assignments, quality = 0.869, support = 3.91, residual support = 120.7: QD1 LEU 57 - HA1 GLY 59 5.32 +/- 0.81 46.759% * 97.5373% (0.87 3.93 121.43) = 99.422% kept QD1 ILE 79 - HA1 GLY 59 8.33 +/- 2.37 24.670% * 0.4961% (0.87 0.02 0.02) = 0.267% kept QG2 VAL 73 - HA1 GLY 59 8.42 +/- 1.48 18.140% * 0.5083% (0.89 0.02 0.02) = 0.201% kept QG1 VAL 82 - HA1 GLY 59 12.73 +/- 1.26 4.014% * 0.4961% (0.87 0.02 0.02) = 0.043% QG2 VAL 4 - HA1 GLY 59 13.99 +/- 2.08 3.115% * 0.4961% (0.87 0.02 0.02) = 0.034% QG1 VAL 4 - HA1 GLY 59 13.52 +/- 2.05 3.302% * 0.4661% (0.82 0.02 0.02) = 0.034% Distance limit 5.02 A violated in 0 structures by 0.23 A, kept. Peak 2299 (0.12, 4.40, 44.13 ppm): 1 chemical-shift based assignment, quality = 0.892, support = 7.09, residual support = 121.4: T QD2 LEU 57 - HA1 GLY 59 3.79 +/- 0.57 100.000% *100.0000% (0.89 10.00 7.09 121.43) = 100.000% kept Distance limit 4.54 A violated in 0 structures by 0.03 A, kept. Peak 2300 (1.01, 2.02, 37.01 ppm): 4 chemical-shift based assignments, quality = 0.501, support = 4.58, residual support = 15.8: QG2 THR 62 - HG3 GLU- 60 3.20 +/- 1.26 61.422% * 92.8997% (0.50 4.70 16.32) = 97.046% kept QG1 VAL 38 - HG3 GLU- 60 10.95 +/- 4.68 26.496% * 6.4189% (0.43 0.38 0.02) = 2.893% kept QG1 VAL 43 - HG3 GLU- 60 7.36 +/- 1.65 11.390% * 0.2926% (0.37 0.02 0.02) = 0.057% QG2 THR 106 - HG3 GLU- 60 27.32 +/- 8.51 0.691% * 0.3888% (0.50 0.02 0.02) = 0.005% Distance limit 3.62 A violated in 0 structures by 0.10 A, kept. Peak 2301 (1.02, 2.34, 37.01 ppm): 5 chemical-shift based assignments, quality = 0.554, support = 3.57, residual support = 15.9: QG2 THR 62 - HG2 GLU- 60 4.15 +/- 1.16 55.176% * 93.5561% (0.56 3.66 16.32) = 97.239% kept QG1 VAL 38 - HG2 GLU- 60 10.90 +/- 4.15 24.971% * 5.6987% (0.35 0.36 0.02) = 2.681% kept QG1 VAL 43 - HG2 GLU- 60 7.28 +/- 1.47 11.967% * 0.2538% (0.28 0.02 0.02) = 0.057% QG2 THR 106 - HG2 GLU- 60 27.36 +/- 8.39 1.858% * 0.4175% (0.46 0.02 0.02) = 0.015% QG2 THR 10 - HG2 GLU- 60 9.49 +/- 1.73 6.028% * 0.0740% (0.08 0.02 0.02) = 0.008% Distance limit 4.00 A violated in 0 structures by 0.11 A, kept. Peak 2302 (1.61, 2.34, 37.01 ppm): 13 chemical-shift based assignments, quality = 0.4, support = 2.11, residual support = 5.59: HB3 GLN 49 - HG2 GLU- 60 5.86 +/- 2.05 24.637% * 53.2778% (0.44 2.50 6.26) = 76.780% kept HB3 LYS+ 58 - HG2 GLU- 60 9.53 +/- 1.04 4.975% * 26.9919% (0.51 1.08 1.24) = 7.855% kept HB2 LEU 57 - HG2 GLU- 60 7.01 +/- 1.67 19.268% * 6.3967% (0.20 0.67 9.24) = 7.210% kept HG2 ARG+ 47 - HG2 GLU- 60 7.82 +/- 4.46 20.040% * 4.6589% (0.13 0.75 0.02) = 5.461% kept QD LYS+ 58 - HG2 GLU- 60 10.11 +/- 1.46 4.326% * 4.7243% (0.11 0.86 1.24) = 1.195% kept HB2 ARG+ 47 - HG2 GLU- 60 8.44 +/- 3.45 11.073% * 1.7638% (0.09 0.41 0.02) = 1.142% kept HB3 LEU 37 - HG2 GLU- 60 13.75 +/- 3.77 5.075% * 0.5470% (0.56 0.02 0.02) = 0.162% kept QG2 THR 10 - HG2 GLU- 60 9.49 +/- 1.73 4.273% * 0.3984% (0.41 0.02 0.02) = 0.100% QD LYS+ 66 - HG2 GLU- 60 13.91 +/- 1.02 1.268% * 0.4468% (0.46 0.02 0.02) = 0.033% HB VAL 73 - HG2 GLU- 60 13.79 +/- 1.99 1.538% * 0.2936% (0.30 0.02 0.02) = 0.026% HG2 LYS+ 34 - HG2 GLU- 60 14.37 +/- 2.42 2.005% * 0.1552% (0.16 0.02 0.02) = 0.018% HD3 LYS+ 34 - HG2 GLU- 60 14.20 +/- 1.79 1.367% * 0.1904% (0.20 0.02 0.02) = 0.015% QB ARG+ 115 - HG2 GLU- 60 47.02 +/-14.29 0.156% * 0.1552% (0.16 0.02 0.02) = 0.001% Distance limit 4.35 A violated in 0 structures by 0.13 A, kept. Peak 2303 (1.43, 1.87, 30.87 ppm): 16 chemical-shift based assignments, quality = 0.756, support = 0.02, residual support = 0.187: T HG2 LYS+ 66 - QB GLU- 60 12.54 +/- 1.95 5.308% * 31.1046% (0.78 10.00 0.02 0.02) = 29.108% kept T HG3 LYS+ 66 - QB GLU- 60 12.20 +/- 1.44 5.299% * 29.6864% (0.74 10.00 0.02 0.02) = 27.734% kept HG2 LYS+ 58 - QB GLU- 60 7.42 +/- 1.03 22.318% * 3.4837% (0.87 1.00 0.02 1.24) = 13.707% kept QG2 THR 10 - QB GLU- 60 8.45 +/- 1.39 16.854% * 3.8838% (0.97 1.00 0.02 0.02) = 11.539% kept QB ALA 13 - QB GLU- 60 12.88 +/- 2.07 6.478% * 3.7488% (0.94 1.00 0.02 0.02) = 4.281% kept QB ALA 65 - QB GLU- 60 8.83 +/- 1.22 14.042% * 1.4579% (0.36 1.00 0.02 0.02) = 3.609% kept HG13 ILE 9 - QB GLU- 60 13.33 +/- 2.61 5.829% * 2.5129% (0.63 1.00 0.02 0.02) = 2.583% kept HG2 ARG+ 78 - QB GLU- 60 11.27 +/- 1.87 6.961% * 2.0437% (0.51 1.00 0.02 0.02) = 2.508% kept T HG2 LYS+ 66 - QB GLU- 101 27.59 +/- 8.02 0.899% * 8.8131% (0.22 10.00 0.02 0.02) = 1.397% kept T HG3 LYS+ 66 - QB GLU- 101 27.37 +/- 7.84 0.937% * 8.4113% (0.21 10.00 0.02 0.02) = 1.389% kept QB ALA 13 - QB GLU- 101 18.23 +/- 4.17 4.183% * 1.0622% (0.27 1.00 0.02 0.02) = 0.783% kept QG2 THR 10 - QB GLU- 101 18.12 +/- 4.22 2.244% * 1.1004% (0.27 1.00 0.02 0.02) = 0.435% kept HG2 LYS+ 58 - QB GLU- 101 23.63 +/- 6.41 1.678% * 0.9871% (0.25 1.00 0.02 0.02) = 0.292% kept QB ALA 65 - QB GLU- 101 22.18 +/- 6.45 3.709% * 0.4131% (0.10 1.00 0.02 0.02) = 0.270% kept HG2 ARG+ 78 - QB GLU- 101 23.57 +/- 6.34 1.901% * 0.5791% (0.14 1.00 0.02 0.02) = 0.194% kept HG13 ILE 9 - QB GLU- 101 22.93 +/- 5.08 1.360% * 0.7120% (0.18 1.00 0.02 0.02) = 0.171% kept Distance limit 3.06 A violated in 20 structures by 3.19 A, eliminated. Peak unassigned. Peak 2304 (1.02, 1.87, 30.87 ppm): 10 chemical-shift based assignments, quality = 0.942, support = 3.29, residual support = 16.0: QG2 THR 62 - QB GLU- 60 4.15 +/- 1.29 46.830% * 94.2506% (0.95 3.36 16.32) = 97.869% kept QG1 VAL 38 - QB GLU- 60 10.00 +/- 3.75 20.201% * 4.4417% (0.59 0.26 0.02) = 1.990% kept QG1 VAL 43 - QB GLU- 60 7.36 +/- 1.27 13.871% * 0.2787% (0.47 0.02 0.02) = 0.086% QG2 THR 106 - QB GLU- 60 24.44 +/- 7.23 1.948% * 0.4585% (0.78 0.02 0.02) = 0.020% QG2 THR 10 - QB GLU- 60 8.45 +/- 1.39 8.583% * 0.0812% (0.14 0.02 0.02) = 0.015% QG2 THR 106 - QB GLU- 101 12.26 +/- 1.61 2.567% * 0.1299% (0.22 0.02 0.02) = 0.007% QG2 THR 62 - QB GLU- 101 18.27 +/- 6.06 1.936% * 0.1590% (0.27 0.02 0.02) = 0.007% QG1 VAL 38 - QB GLU- 101 19.70 +/- 6.47 1.513% * 0.0984% (0.17 0.02 0.02) = 0.003% QG1 VAL 43 - QB GLU- 101 17.32 +/- 5.08 1.593% * 0.0790% (0.13 0.02 0.02) = 0.003% QG2 THR 10 - QB GLU- 101 18.12 +/- 4.22 0.958% * 0.0230% (0.04 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 2 structures by 0.43 A, kept. Peak 2305 (0.87, 1.87, 30.87 ppm): 20 chemical-shift based assignments, quality = 0.577, support = 0.02, residual support = 0.0779: QD1 LEU 50 - QB GLU- 60 7.48 +/- 0.83 15.641% * 10.2275% (0.89 1.00 0.02 0.24) = 26.087% kept T QG2 VAL 39 - QB GLU- 60 10.65 +/- 1.57 4.319% * 21.9259% (0.19 10.00 0.02 0.02) = 15.442% kept QD1 LEU 7 - QB GLU- 60 9.92 +/- 1.40 7.431% * 11.0794% (0.97 1.00 0.02 0.02) = 13.425% kept QD2 LEU 37 - QB GLU- 60 11.00 +/- 3.51 9.309% * 7.1673% (0.63 1.00 0.02 0.02) = 10.881% kept QG2 VAL 38 - QB GLU- 60 9.50 +/- 3.29 13.036% * 4.5549% (0.40 1.00 0.02 0.02) = 9.683% kept QD1 LEU 68 - QB GLU- 60 9.96 +/- 0.85 6.252% * 6.2726% (0.55 1.00 0.02 0.02) = 6.395% kept QG1 VAL 84 - QB GLU- 60 9.59 +/- 2.09 10.462% * 2.7627% (0.24 1.00 0.02 0.02) = 4.713% kept QD1 ILE 9 - QB GLU- 60 11.17 +/- 1.82 5.395% * 3.4196% (0.30 1.00 0.02 0.02) = 3.008% kept QG2 ILE 9 - QB GLU- 60 11.02 +/- 1.92 6.314% * 2.4667% (0.22 1.00 0.02 0.02) = 2.540% kept T QG2 VAL 39 - QB GLU- 101 19.02 +/- 5.65 1.675% * 6.2125% (0.05 10.00 0.02 0.02) = 1.697% kept QD1 LEU 7 - QB GLU- 101 20.23 +/- 6.37 2.941% * 3.1392% (0.27 1.00 0.02 0.02) = 1.506% kept QD1 LEU 50 - QB GLU- 101 19.68 +/- 5.45 2.178% * 2.8979% (0.25 1.00 0.02 0.02) = 1.029% kept QG1 VAL 114 - QB GLU- 60 37.30 +/-11.29 0.575% * 8.0453% (0.70 1.00 0.02 0.02) = 0.754% kept QD2 LEU 37 - QB GLU- 101 19.39 +/- 5.97 2.115% * 2.0308% (0.18 1.00 0.02 0.02) = 0.701% kept QG1 VAL 84 - QB GLU- 101 16.19 +/- 6.02 5.122% * 0.7828% (0.07 1.00 0.02 0.02) = 0.654% kept QD1 LEU 68 - QB GLU- 101 21.43 +/- 6.27 1.919% * 1.7773% (0.16 1.00 0.02 0.02) = 0.556% kept QG2 VAL 38 - QB GLU- 101 19.23 +/- 5.88 1.905% * 1.2906% (0.11 1.00 0.02 0.02) = 0.401% kept QD1 ILE 9 - QB GLU- 101 18.98 +/- 4.31 1.726% * 0.9689% (0.08 1.00 0.02 0.02) = 0.273% kept QG2 ILE 9 - QB GLU- 101 19.01 +/- 4.72 1.439% * 0.6989% (0.06 1.00 0.02 0.02) = 0.164% kept QG1 VAL 114 - QB GLU- 101 29.30 +/- 3.05 0.246% * 2.2795% (0.20 1.00 0.02 0.02) = 0.091% Distance limit 3.74 A violated in 15 structures by 1.83 A, eliminated. Peak unassigned. Peak 2306 (4.89, 1.87, 30.87 ppm): 4 chemical-shift based assignments, quality = 0.961, support = 4.44, residual support = 75.8: O T HA GLU- 60 - QB GLU- 60 2.28 +/- 0.11 98.671% * 99.6888% (0.96 10.0 10.00 4.44 75.82) = 99.999% kept T HA GLU- 60 - QB GLU- 101 21.58 +/- 5.61 0.214% * 0.2825% (0.27 1.0 10.00 0.02 0.02) = 0.001% HA ASP- 83 - QB GLU- 60 13.28 +/- 1.94 0.610% * 0.0224% (0.22 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 83 - QB GLU- 101 20.28 +/- 6.04 0.505% * 0.0063% (0.06 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 2307 (8.51, 2.02, 37.01 ppm): 4 chemical-shift based assignments, quality = 0.373, support = 4.83, residual support = 75.8: HN GLU- 60 - HG3 GLU- 60 4.07 +/- 0.42 91.945% * 98.9621% (0.37 4.84 75.82) = 99.964% kept HN ASN 12 - HG3 GLU- 60 15.11 +/- 2.33 3.224% * 0.5203% (0.47 0.02 0.02) = 0.018% HN LEU 68 - HG3 GLU- 60 12.81 +/- 0.95 3.382% * 0.4307% (0.39 0.02 0.02) = 0.016% HN TYR 22 - HG3 GLU- 60 17.13 +/- 1.42 1.448% * 0.0870% (0.08 0.02 0.02) = 0.001% Distance limit 4.51 A violated in 0 structures by 0.02 A, kept. Peak 2308 (8.61, 2.02, 37.01 ppm): 5 chemical-shift based assignments, quality = 0.514, support = 7.12, residual support = 31.5: HN LEU 61 - HG3 GLU- 60 3.47 +/- 0.76 82.490% * 93.6910% (0.51 7.15 31.64) = 99.570% kept HN LEU 57 - HG3 GLU- 60 9.75 +/- 1.45 5.553% * 5.7391% (0.45 0.50 9.24) = 0.411% kept HN VAL 82 - HG3 GLU- 60 11.22 +/- 2.20 3.644% * 0.2274% (0.45 0.02 0.02) = 0.011% HN GLU- 19 - HG3 GLU- 60 19.64 +/- 3.58 8.080% * 0.0809% (0.16 0.02 0.02) = 0.008% HN MET 1 - HG3 GLU- 60 27.34 +/- 1.64 0.233% * 0.2616% (0.51 0.02 0.02) = 0.001% Distance limit 4.03 A violated in 0 structures by 0.05 A, kept. Peak 2309 (9.09, 2.02, 37.01 ppm): 2 chemical-shift based assignments, quality = 0.228, support = 1.61, residual support = 10.4: HN ILE 48 - HG3 GLU- 60 6.90 +/- 3.13 76.165% * 93.4045% (0.23 1.64 10.67) = 97.838% kept HN ARG+ 47 - HG3 GLU- 60 10.48 +/- 2.81 23.835% * 6.5955% (0.11 0.23 0.02) = 2.162% kept Distance limit 4.75 A violated in 9 structures by 2.13 A, kept. Peak 2310 (8.85, 2.02, 37.01 ppm): 3 chemical-shift based assignments, quality = 0.144, support = 3.41, residual support = 16.3: HN THR 62 - HG3 GLU- 60 4.89 +/- 0.39 84.151% * 96.2982% (0.14 3.42 16.32) = 99.663% kept HN MET 18 - HG3 GLU- 60 16.92 +/- 3.25 13.973% * 1.6929% (0.43 0.02 0.02) = 0.291% kept HN TYR 5 - HG3 GLU- 60 17.75 +/- 1.12 1.876% * 2.0088% (0.51 0.02 0.02) = 0.046% Distance limit 4.85 A violated in 0 structures by 0.19 A, kept. Peak 2311 (8.51, 2.34, 37.01 ppm): 4 chemical-shift based assignments, quality = 0.415, support = 4.97, residual support = 75.8: HN GLU- 60 - HG2 GLU- 60 4.27 +/- 0.50 91.365% * 98.9909% (0.42 4.98 75.82) = 99.963% kept HN ASN 12 - HG2 GLU- 60 14.06 +/- 2.18 3.284% * 0.5058% (0.53 0.02 0.02) = 0.018% HN LEU 68 - HG2 GLU- 60 12.96 +/- 0.89 3.609% * 0.4188% (0.44 0.02 0.02) = 0.017% HN TYR 22 - HG2 GLU- 60 16.76 +/- 1.40 1.742% * 0.0845% (0.09 0.02 0.02) = 0.002% Distance limit 4.64 A violated in 0 structures by 0.01 A, kept. Peak 2312 (8.61, 2.34, 37.01 ppm): 5 chemical-shift based assignments, quality = 0.528, support = 6.14, residual support = 31.4: HN LEU 61 - HG2 GLU- 60 3.40 +/- 0.67 79.083% * 93.0694% (0.53 6.19 31.64) = 99.099% kept HN LEU 57 - HG2 GLU- 60 9.00 +/- 1.72 10.381% * 6.2569% (0.57 0.39 9.24) = 0.874% kept HN GLU- 19 - HG2 GLU- 60 18.71 +/- 3.41 6.377% * 0.1712% (0.30 0.02 0.02) = 0.015% HN VAL 82 - HG2 GLU- 60 10.32 +/- 2.36 3.967% * 0.2106% (0.37 0.02 0.02) = 0.011% HN MET 1 - HG2 GLU- 60 27.35 +/- 1.67 0.192% * 0.2919% (0.51 0.02 0.02) = 0.001% Distance limit 4.05 A violated in 0 structures by 0.04 A, kept. Peak 2313 (9.10, 2.34, 37.01 ppm): 1 chemical-shift based assignment, quality = 0.528, support = 3.0, residual support = 10.7: HN ILE 48 - HG2 GLU- 60 6.18 +/- 3.27 100.000% *100.0000% (0.53 3.00 10.67) = 100.000% kept Distance limit 4.83 A violated in 6 structures by 1.82 A, kept. Peak 2314 (8.61, 1.87, 30.87 ppm): 10 chemical-shift based assignments, quality = 0.966, support = 5.92, residual support = 31.1: HN LEU 61 - QB GLU- 60 3.69 +/- 0.36 71.982% * 89.5989% (0.97 6.06 31.64) = 97.458% kept HN LEU 57 - QB GLU- 60 6.96 +/- 1.53 17.677% * 9.4196% (0.84 0.73 9.24) = 2.516% kept HN VAL 82 - QB GLU- 60 9.82 +/- 1.77 4.952% * 0.2565% (0.84 0.02 0.02) = 0.019% HN GLU- 19 - QB GLU- 60 16.62 +/- 2.86 1.844% * 0.0913% (0.30 0.02 0.02) = 0.003% HN MET 1 - QB GLU- 60 23.62 +/- 1.33 0.296% * 0.2951% (0.97 0.02 0.02) = 0.001% HN LEU 61 - QB GLU- 101 21.68 +/- 5.82 0.811% * 0.0838% (0.27 0.02 0.02) = 0.001% HN VAL 82 - QB GLU- 101 20.46 +/- 4.81 0.719% * 0.0727% (0.24 0.02 0.02) = 0.001% HN LEU 57 - QB GLU- 101 22.79 +/- 5.82 0.644% * 0.0727% (0.24 0.02 0.02) = 0.001% HN MET 1 - QB GLU- 101 33.68 +/-10.27 0.478% * 0.0836% (0.27 0.02 0.02) = 0.001% HN GLU- 19 - QB GLU- 101 24.40 +/- 6.94 0.598% * 0.0259% (0.08 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.07 A, kept. Peak 2315 (7.62, 1.98, 55.13 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2316 (0.51, 1.77, 41.87 ppm): 1 chemical-shift based assignment, quality = 0.506, support = 3.97, residual support = 17.2: QD1 LEU 28 - HB2 LEU 61 4.48 +/- 1.93 100.000% *100.0000% (0.51 3.97 17.24) = 100.000% kept Distance limit 4.06 A violated in 5 structures by 1.03 A, kept. Peak 2317 (0.51, 1.25, 41.87 ppm): 1 chemical-shift based assignment, quality = 0.506, support = 2.49, residual support = 17.2: QD1 LEU 28 - HB3 LEU 61 4.86 +/- 1.62 100.000% *100.0000% (0.51 2.49 17.24) = 100.000% kept Distance limit 3.98 A violated in 7 structures by 1.16 A, kept. Peak 2318 (1.55, 1.25, 41.87 ppm): 9 chemical-shift based assignments, quality = 0.512, support = 5.97, residual support = 157.9: O HG LEU 61 - HB3 LEU 61 2.80 +/- 0.27 87.494% * 99.5010% (0.51 10.0 5.97 157.87) = 99.992% kept QG2 THR 10 - HB3 LEU 61 10.59 +/- 2.80 2.793% * 0.0870% (0.45 1.0 0.02 0.02) = 0.003% HB3 LYS+ 58 - HB3 LEU 61 10.19 +/- 2.05 3.862% * 0.0585% (0.30 1.0 0.02 0.02) = 0.003% QD LYS+ 69 - HB3 LEU 61 13.52 +/- 2.54 1.306% * 0.0649% (0.33 1.0 0.02 0.02) = 0.001% HB3 LYS+ 69 - HB3 LEU 61 16.31 +/- 2.61 0.625% * 0.1002% (0.52 1.0 0.02 0.02) = 0.001% HD3 LYS+ 20 - HB3 LEU 61 16.18 +/- 2.81 0.605% * 0.0995% (0.51 1.0 0.02 0.02) = 0.001% HG3 LYS+ 34 - HB3 LEU 61 12.73 +/- 2.69 2.735% * 0.0176% (0.09 1.0 0.02 0.02) = 0.001% QD LYS+ 21 - HB3 LEU 61 16.72 +/- 2.67 0.521% * 0.0224% (0.11 1.0 0.02 0.02) = 0.000% QD LYS+ 118 - HB3 LEU 61 56.23 +/-15.54 0.060% * 0.0489% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 2319 (1.55, 1.77, 41.87 ppm): 10 chemical-shift based assignments, quality = 0.448, support = 5.97, residual support = 157.8: O HG LEU 61 - HB2 LEU 61 2.62 +/- 0.23 82.690% * 98.5289% (0.45 10.0 1.00 5.97 157.87) = 99.983% kept T HD3 LYS+ 20 - HB2 LEU 61 15.85 +/- 2.50 0.506% * 0.9853% (0.45 1.0 10.00 0.02 0.02) = 0.006% HB3 LYS+ 58 - HB2 LEU 61 10.16 +/- 2.48 3.439% * 0.0702% (0.32 1.0 1.00 0.02 0.02) = 0.003% QG2 THR 10 - HB2 LEU 61 10.69 +/- 2.26 2.239% * 0.0969% (0.44 1.0 1.00 0.02 0.02) = 0.003% QD LYS+ 69 - HB2 LEU 61 13.22 +/- 2.72 1.109% * 0.0985% (0.45 1.0 1.00 0.02 0.02) = 0.001% HG2 ARG+ 47 - HB2 LEU 61 10.54 +/- 4.75 5.261% * 0.0199% (0.09 1.0 1.00 0.02 0.19) = 0.001% HG3 LYS+ 34 - HB2 LEU 61 12.15 +/- 2.81 1.673% * 0.0387% (0.18 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 69 - HB2 LEU 61 15.97 +/- 2.90 0.555% * 0.1074% (0.49 1.0 1.00 0.02 0.02) = 0.001% QD LYS+ 58 - HB2 LEU 61 10.85 +/- 2.61 2.425% * 0.0225% (0.10 1.0 1.00 0.02 0.02) = 0.001% QD LYS+ 118 - HB2 LEU 61 56.22 +/-15.72 0.102% * 0.0316% (0.14 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.05 A, kept. Peak 2320 (4.65, 1.77, 41.87 ppm): 6 chemical-shift based assignments, quality = 0.498, support = 5.7, residual support = 156.6: O T HA LEU 61 - HB2 LEU 61 2.58 +/- 0.29 82.823% * 94.2322% (0.50 10.0 10.00 5.74 157.87) = 99.210% kept HA ARG+ 47 - HB2 LEU 61 8.99 +/- 4.33 11.176% * 5.5230% (0.51 1.0 1.00 1.14 0.19) = 0.785% kept HA SER 67 - HB2 LEU 61 10.19 +/- 2.68 3.710% * 0.0942% (0.50 1.0 1.00 0.02 0.02) = 0.004% HA PRO 17 - HB2 LEU 61 17.47 +/- 3.10 0.563% * 0.0709% (0.37 1.0 1.00 0.02 0.02) = 0.001% HA MET 18 - HB2 LEU 61 18.47 +/- 3.47 1.470% * 0.0243% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 15 - HB2 LEU 61 19.91 +/- 3.37 0.258% * 0.0553% (0.29 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 2321 (4.65, 1.25, 41.87 ppm): 6 chemical-shift based assignments, quality = 0.498, support = 5.7, residual support = 156.6: O T HA LEU 61 - HB3 LEU 61 2.68 +/- 0.28 78.497% * 96.3318% (0.50 10.0 10.00 5.74 157.87) = 99.210% kept HA ARG+ 47 - HB3 LEU 61 8.86 +/- 5.02 17.519% * 3.4179% (0.51 1.0 1.00 0.69 0.19) = 0.786% kept HA SER 67 - HB3 LEU 61 10.76 +/- 2.30 2.650% * 0.0963% (0.50 1.0 1.00 0.02 0.02) = 0.003% HA PRO 17 - HB3 LEU 61 17.44 +/- 3.28 0.407% * 0.0725% (0.37 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 15 - HB3 LEU 61 19.68 +/- 3.73 0.293% * 0.0565% (0.29 1.0 1.00 0.02 0.02) = 0.000% HA MET 18 - HB3 LEU 61 18.57 +/- 3.65 0.634% * 0.0249% (0.13 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 2322 (4.65, 0.75, 25.04 ppm): 6 chemical-shift based assignments, quality = 0.788, support = 4.06, residual support = 122.4: T HA LEU 61 - QD1 LEU 61 3.47 +/- 0.75 47.443% * 72.7114% (0.75 10.00 5.05 157.87) = 77.513% kept T HA ARG+ 47 - QD1 LEU 61 7.08 +/- 4.74 36.976% * 27.0367% (0.91 10.00 0.62 0.19) = 22.463% kept HA SER 67 - QD1 LEU 61 9.42 +/- 2.97 11.941% * 0.0727% (0.75 1.00 0.02 0.02) = 0.020% HA PRO 17 - QD1 LEU 61 14.15 +/- 2.90 1.088% * 0.0838% (0.87 1.00 0.02 0.02) = 0.002% HA THR 42 - QD1 LEU 61 10.92 +/- 3.52 1.977% * 0.0226% (0.23 1.00 0.02 0.02) = 0.001% HA ASP- 15 - QD1 LEU 61 15.90 +/- 3.17 0.575% * 0.0727% (0.75 1.00 0.02 0.02) = 0.001% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 2323 (8.60, 1.77, 41.87 ppm): 5 chemical-shift based assignments, quality = 0.394, support = 7.24, residual support = 157.9: O HN LEU 61 - HB2 LEU 61 3.22 +/- 0.57 91.502% * 99.6245% (0.39 10.0 7.24 157.87) = 99.991% kept HN LEU 57 - HB2 LEU 61 12.28 +/- 2.15 3.041% * 0.1278% (0.51 1.0 0.02 0.43) = 0.004% HN VAL 82 - HB2 LEU 61 11.89 +/- 3.48 3.435% * 0.0584% (0.23 1.0 0.02 0.02) = 0.002% HN GLU- 19 - HB2 LEU 61 18.73 +/- 3.37 1.767% * 0.0947% (0.37 1.0 0.02 0.02) = 0.002% HN MET 1 - HB2 LEU 61 24.83 +/- 2.77 0.255% * 0.0947% (0.37 1.0 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 2324 (8.61, 1.25, 41.87 ppm): 5 chemical-shift based assignments, quality = 0.498, support = 7.24, residual support = 157.9: O HN LEU 61 - HB3 LEU 61 3.04 +/- 0.68 90.934% * 99.6813% (0.50 10.0 7.24 157.87) = 99.992% kept HN LEU 57 - HB3 LEU 61 11.86 +/- 1.73 4.638% * 0.0997% (0.50 1.0 0.02 0.43) = 0.005% HN VAL 82 - HB3 LEU 61 11.77 +/- 4.18 2.737% * 0.0750% (0.37 1.0 0.02 0.02) = 0.002% HN GLU- 19 - HB3 LEU 61 18.89 +/- 3.56 1.467% * 0.0463% (0.23 1.0 0.02 0.02) = 0.001% HN MET 1 - HB3 LEU 61 25.30 +/- 2.65 0.224% * 0.0977% (0.49 1.0 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 2325 (8.60, 0.75, 25.04 ppm): 5 chemical-shift based assignments, quality = 0.718, support = 6.53, residual support = 157.7: HN LEU 61 - QD1 LEU 61 3.39 +/- 0.89 73.797% * 98.8596% (0.72 6.54 157.87) = 99.899% kept HN LEU 57 - QD1 LEU 61 9.49 +/- 1.93 12.032% * 0.3880% (0.92 0.02 0.43) = 0.064% HN VAL 82 - QD1 LEU 61 9.47 +/- 3.77 12.317% * 0.1775% (0.42 0.02 0.02) = 0.030% HN GLU- 19 - QD1 LEU 61 15.48 +/- 3.42 1.369% * 0.2875% (0.68 0.02 0.02) = 0.005% HN MET 1 - QD1 LEU 61 21.25 +/- 3.14 0.485% * 0.2875% (0.68 0.02 0.02) = 0.002% Distance limit 4.37 A violated in 0 structures by 0.02 A, kept. Peak 2326 (8.36, 0.75, 25.04 ppm): 10 chemical-shift based assignments, quality = 0.422, support = 2.73, residual support = 8.62: HN LEU 50 - QD1 LEU 61 6.41 +/- 2.26 42.065% * 93.3735% (0.42 2.76 8.72) = 98.930% kept HN THR 11 - QD1 LEU 61 11.76 +/- 2.97 10.641% * 1.2072% (0.75 0.02 0.02) = 0.324% kept HN ASN 88 - QD1 LEU 61 13.94 +/- 5.08 13.492% * 0.7339% (0.46 0.02 0.02) = 0.249% kept HN ASP- 104 - QD1 LEU 61 23.32 +/- 6.43 3.318% * 1.4550% (0.91 0.02 0.02) = 0.122% kept HN VAL 4 - QD1 LEU 61 16.33 +/- 2.77 3.713% * 1.0356% (0.65 0.02 0.02) = 0.097% HN ASP- 105 - QD1 LEU 61 24.50 +/- 7.70 5.156% * 0.7339% (0.46 0.02 0.02) = 0.095% HN ASP- 83 - QD1 LEU 61 12.51 +/- 3.88 12.649% * 0.2984% (0.19 0.02 0.02) = 0.095% HN GLU- 3 - QD1 LEU 61 17.50 +/- 2.78 3.127% * 0.5658% (0.35 0.02 0.02) = 0.045% HN GLU- 101 - QD1 LEU 61 19.43 +/- 5.62 4.127% * 0.2984% (0.19 0.02 0.02) = 0.031% HN ASP- 112 - QD1 LEU 61 37.21 +/-11.98 1.713% * 0.2984% (0.19 0.02 0.02) = 0.013% Distance limit 5.05 A violated in 9 structures by 1.53 A, kept. Peak 2328 (8.61, 1.54, 26.98 ppm): 5 chemical-shift based assignments, quality = 0.956, support = 6.9, residual support = 157.8: HN LEU 61 - HG LEU 61 3.44 +/- 0.58 85.814% * 99.0815% (0.96 6.90 157.87) = 99.963% kept HN LEU 57 - HG LEU 61 11.36 +/- 2.51 5.216% * 0.2873% (0.96 0.02 0.43) = 0.018% HN VAL 82 - HG LEU 61 11.55 +/- 3.60 5.312% * 0.2162% (0.72 0.02 0.02) = 0.014% HN GLU- 19 - HG LEU 61 18.68 +/- 4.05 3.400% * 0.1335% (0.44 0.02 0.02) = 0.005% HN MET 1 - HG LEU 61 25.47 +/- 3.33 0.258% * 0.2816% (0.94 0.02 0.02) = 0.001% Distance limit 3.96 A violated in 0 structures by 0.05 A, kept. Peak 2329 (8.61, 0.81, 63.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2330 (8.09, 0.81, 63.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2331 (8.82, 0.81, 63.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2332 (0.49, 4.49, 61.93 ppm): 1 chemical-shift based assignment, quality = 0.479, support = 2.72, residual support = 8.62: QD1 LEU 28 - HA THR 62 4.79 +/- 1.11 100.000% *100.0000% (0.48 2.72 8.62) = 100.000% kept Distance limit 3.68 A violated in 7 structures by 1.17 A, kept. Peak 2333 (8.82, 4.27, 29.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2334 (8.82, 4.49, 61.93 ppm): 2 chemical-shift based assignments, quality = 0.823, support = 6.03, residual support = 28.3: O HN THR 62 - HA THR 62 2.32 +/- 0.09 99.707% * 99.9226% (0.82 10.0 6.03 28.34) = 100.000% kept HN ARG+ 78 - HA THR 62 16.84 +/- 1.70 0.293% * 0.0774% (0.64 1.0 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 2335 (7.25, 4.27, 29.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2336 (2.60, 3.53, 46.72 ppm): 8 chemical-shift based assignments, quality = 0.693, support = 6.49, residual support = 113.3: QB ASN 29 - HA2 GLY 64 3.60 +/- 0.21 92.692% * 97.7284% (0.69 6.49 113.29) = 99.974% kept HB3 HIS 80 - HA2 GLY 64 14.83 +/- 1.46 1.544% * 0.3863% (0.89 0.02 0.02) = 0.007% HB3 TYR 5 - HA2 GLY 64 14.35 +/- 1.14 1.712% * 0.3292% (0.76 0.02 0.02) = 0.006% HB3 ASP- 75 - HA2 GLY 64 18.06 +/- 1.26 0.813% * 0.3906% (0.90 0.02 0.02) = 0.004% HB3 ASP- 6 - HA2 GLY 64 19.05 +/- 1.25 0.692% * 0.3292% (0.76 0.02 0.02) = 0.003% HB3 ASP- 93 - HA2 GLY 64 24.72 +/- 6.23 0.568% * 0.3728% (0.86 0.02 0.02) = 0.002% QE LYS+ 99 - HA2 GLY 64 23.88 +/- 7.45 0.671% * 0.3156% (0.73 0.02 0.02) = 0.002% QG MET 18 - HA2 GLY 64 18.72 +/- 2.75 1.310% * 0.1479% (0.34 0.02 0.02) = 0.002% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 2337 (2.09, 3.53, 46.72 ppm): 7 chemical-shift based assignments, quality = 0.858, support = 7.03, residual support = 122.6: T HB2 LEU 28 - HA2 GLY 64 2.00 +/- 0.64 89.117% * 99.7410% (0.86 10.00 7.03 122.62) = 99.996% kept HB2 LEU 31 - HA2 GLY 64 6.32 +/- 0.92 7.241% * 0.0235% (0.20 1.00 0.02 0.02) = 0.002% HB VAL 43 - HA2 GLY 64 12.39 +/- 1.17 0.795% * 0.0682% (0.59 1.00 0.02 0.02) = 0.001% HG3 GLN 56 - HA2 GLY 64 16.93 +/- 3.13 0.476% * 0.1045% (0.90 1.00 0.02 0.02) = 0.001% HB VAL 38 - HA2 GLY 64 12.84 +/- 2.38 1.012% * 0.0235% (0.20 1.00 0.02 0.02) = 0.000% HB2 LYS+ 34 - HA2 GLY 64 11.15 +/- 0.94 1.023% * 0.0185% (0.16 1.00 0.02 0.02) = 0.000% HB2 GLN 56 - HA2 GLY 64 16.46 +/- 2.25 0.336% * 0.0209% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 2338 (1.34, 3.53, 46.72 ppm): 10 chemical-shift based assignments, quality = 0.889, support = 7.03, residual support = 122.6: HB3 LEU 28 - HA2 GLY 64 2.36 +/- 0.68 91.796% * 98.0988% (0.89 7.03 122.62) = 99.980% kept HB3 LEU 35 - HA2 GLY 64 9.99 +/- 1.71 3.063% * 0.2555% (0.81 0.02 0.02) = 0.009% QG2 THR 10 - HA2 GLY 64 13.45 +/- 1.94 0.923% * 0.2587% (0.82 0.02 0.02) = 0.003% HG3 LYS+ 58 - HA2 GLY 64 11.48 +/- 1.94 1.146% * 0.1613% (0.51 0.02 0.02) = 0.002% QG LYS+ 109 - HA2 GLY 64 34.89 +/-12.72 0.813% * 0.2069% (0.66 0.02 0.02) = 0.002% HB2 LYS+ 20 - HA2 GLY 64 15.74 +/- 1.84 0.590% * 0.2792% (0.89 0.02 0.02) = 0.002% HG3 ARG+ 47 - HA2 GLY 64 16.12 +/- 1.86 0.477% * 0.2069% (0.66 0.02 0.02) = 0.001% HB3 LEU 7 - HA2 GLY 64 14.95 +/- 2.08 0.625% * 0.1387% (0.44 0.02 0.02) = 0.001% HG2 LYS+ 20 - HA2 GLY 64 15.76 +/- 1.73 0.547% * 0.1387% (0.44 0.02 0.02) = 0.001% QG LYS+ 120 - HA2 GLY 64 62.06 +/-16.72 0.021% * 0.2555% (0.81 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 2339 (0.80, 3.53, 46.72 ppm): 3 chemical-shift based assignments, quality = 0.899, support = 8.68, residual support = 122.5: T QD2 LEU 28 - HA2 GLY 64 3.43 +/- 0.54 86.250% * 99.4632% (0.90 10.00 8.68 122.62) = 99.941% kept QD2 LEU 61 - HA2 GLY 64 7.80 +/- 1.38 10.995% * 0.4399% (0.48 1.00 0.17 0.02) = 0.056% QD2 LEU 7 - HA2 GLY 64 12.10 +/- 1.47 2.755% * 0.0968% (0.88 1.00 0.02 0.02) = 0.003% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 2340 (0.51, 3.53, 46.72 ppm): 1 chemical-shift based assignment, quality = 0.905, support = 9.82, residual support = 122.6: QD1 LEU 28 - HA2 GLY 64 2.90 +/- 0.63 100.000% *100.0000% (0.91 9.82 122.62) = 100.000% kept Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 2341 (2.60, 3.84, 46.72 ppm): 8 chemical-shift based assignments, quality = 0.698, support = 6.07, residual support = 113.3: T QB ASN 29 - HA1 GLY 64 2.88 +/- 0.54 96.800% * 99.2514% (0.70 10.00 6.07 113.29) = 99.996% kept HB3 HIS 80 - HA1 GLY 64 15.83 +/- 1.55 0.704% * 0.1273% (0.90 1.00 0.02 0.02) = 0.001% HB3 TYR 5 - HA1 GLY 64 15.93 +/- 1.23 0.705% * 0.1085% (0.76 1.00 0.02 0.02) = 0.001% HB3 ASP- 75 - HA1 GLY 64 19.67 +/- 1.29 0.365% * 0.1287% (0.91 1.00 0.02 0.02) = 0.000% QE LYS+ 99 - HA1 GLY 64 24.12 +/- 7.71 0.415% * 0.1040% (0.73 1.00 0.02 0.02) = 0.000% HB3 ASP- 6 - HA1 GLY 64 20.50 +/- 1.37 0.326% * 0.1085% (0.76 1.00 0.02 0.02) = 0.000% HB3 ASP- 93 - HA1 GLY 64 25.16 +/- 6.57 0.248% * 0.1229% (0.86 1.00 0.02 0.02) = 0.000% QG MET 18 - HA1 GLY 64 19.65 +/- 2.95 0.436% * 0.0487% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 2342 (2.09, 3.84, 46.72 ppm): 7 chemical-shift based assignments, quality = 0.859, support = 6.38, residual support = 121.7: T HB2 LEU 28 - HA1 GLY 64 3.46 +/- 0.74 76.161% * 95.6123% (0.86 10.00 6.43 122.62) = 99.264% kept T HB2 LEU 31 - HA1 GLY 64 7.62 +/- 0.98 12.863% * 4.1620% (0.20 10.00 0.37 0.02) = 0.730% kept HB VAL 43 - HA1 GLY 64 12.26 +/- 1.62 2.997% * 0.0654% (0.59 1.00 0.02 0.02) = 0.003% HG3 GLN 56 - HA1 GLY 64 18.24 +/- 3.05 1.049% * 0.1002% (0.91 1.00 0.02 0.02) = 0.001% HB VAL 38 - HA1 GLY 64 13.34 +/- 2.52 3.374% * 0.0225% (0.20 1.00 0.02 0.02) = 0.001% HB2 LYS+ 34 - HA1 GLY 64 11.92 +/- 0.97 2.738% * 0.0177% (0.16 1.00 0.02 0.02) = 0.001% HB2 GLN 56 - HA1 GLY 64 17.76 +/- 2.14 0.819% * 0.0200% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.16 A, kept. Peak 2343 (1.34, 3.84, 46.72 ppm): 10 chemical-shift based assignments, quality = 0.895, support = 6.42, residual support = 122.6: HB3 LEU 28 - HA1 GLY 64 3.87 +/- 0.65 82.279% * 97.9250% (0.90 6.43 122.62) = 99.948% kept HB3 LEU 35 - HA1 GLY 64 10.67 +/- 1.74 5.891% * 0.2788% (0.82 0.02 0.02) = 0.020% QG2 THR 10 - HA1 GLY 64 14.31 +/- 2.16 2.255% * 0.2823% (0.83 0.02 0.02) = 0.008% HG3 LYS+ 58 - HA1 GLY 64 13.00 +/- 1.79 2.771% * 0.1760% (0.52 0.02 0.02) = 0.006% HB2 LYS+ 20 - HA1 GLY 64 16.91 +/- 2.03 1.293% * 0.3048% (0.90 0.02 0.02) = 0.005% HG3 ARG+ 47 - HA1 GLY 64 16.55 +/- 2.28 1.395% * 0.2258% (0.66 0.02 0.02) = 0.004% QG LYS+ 109 - HA1 GLY 64 34.96 +/-12.82 1.229% * 0.2258% (0.66 0.02 0.02) = 0.003% HB3 LEU 7 - HA1 GLY 64 16.39 +/- 2.23 1.497% * 0.1513% (0.44 0.02 0.02) = 0.003% HG2 LYS+ 20 - HA1 GLY 64 16.80 +/- 1.98 1.327% * 0.1513% (0.44 0.02 0.02) = 0.002% QG LYS+ 120 - HA1 GLY 64 62.11 +/-16.80 0.062% * 0.2788% (0.82 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.11 A, kept. Peak 2344 (0.80, 3.84, 46.72 ppm): 4 chemical-shift based assignments, quality = 0.759, support = 7.93, residual support = 121.2: QD2 LEU 28 - HA1 GLY 64 4.54 +/- 0.54 60.187% * 96.1994% (0.76 8.01 122.62) = 98.876% kept HG LEU 71 - HA1 GLY 64 6.60 +/- 0.63 22.393% * 1.6631% (0.14 0.75 0.02) = 0.636% kept QD2 LEU 61 - HA1 GLY 64 8.00 +/- 1.20 14.558% * 1.9179% (0.73 0.17 0.02) = 0.477% kept QD2 LEU 7 - HA1 GLY 64 13.37 +/- 1.52 2.862% * 0.2197% (0.70 0.02 0.02) = 0.011% Distance limit 4.82 A violated in 0 structures by 0.01 A, kept. Peak 2345 (0.50, 3.84, 46.72 ppm): 1 chemical-shift based assignment, quality = 0.864, support = 9.16, residual support = 122.6: QD1 LEU 28 - HA1 GLY 64 3.75 +/- 0.63 100.000% *100.0000% (0.86 9.16 122.62) = 100.000% kept Distance limit 4.00 A violated in 0 structures by 0.12 A, kept. Peak 2346 (4.31, 3.53, 46.72 ppm): 10 chemical-shift based assignments, quality = 0.316, support = 4.8, residual support = 58.0: HB2 SER 27 - HA2 GLY 64 4.60 +/- 0.70 29.723% * 58.6697% (0.48 3.74 6.26) = 49.110% kept HA ASN 29 - HA2 GLY 64 3.48 +/- 0.42 54.239% * 31.6677% (0.16 6.07 113.29) = 48.372% kept HA LYS+ 66 - HA2 GLY 64 5.72 +/- 0.48 12.246% * 7.2026% (0.20 1.09 6.83) = 2.484% kept HA LYS+ 69 - HA2 GLY 64 11.65 +/- 0.73 1.522% * 0.1657% (0.25 0.02 0.02) = 0.007% HA SER 95 - HA2 GLY 64 25.89 +/- 7.56 0.487% * 0.5171% (0.79 0.02 0.02) = 0.007% HA ASP- 55 - HA2 GLY 64 18.08 +/- 1.48 0.399% * 0.5346% (0.81 0.02 0.02) = 0.006% HA ASP- 75 - HA2 GLY 64 16.71 +/- 1.35 0.517% * 0.4095% (0.62 0.02 0.02) = 0.006% HA VAL 82 - HA2 GLY 64 18.99 +/- 1.41 0.348% * 0.5753% (0.88 0.02 0.02) = 0.006% HA LYS+ 109 - HA2 GLY 64 39.48 +/-13.99 0.301% * 0.1657% (0.25 0.02 0.02) = 0.001% HA THR 111 - HA2 GLY 64 44.27 +/-15.34 0.218% * 0.0920% (0.14 0.02 0.02) = 0.001% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 2347 (4.69, 3.53, 46.72 ppm): 5 chemical-shift based assignments, quality = 0.797, support = 4.09, residual support = 10.9: HA SER 27 - HA2 GLY 64 4.70 +/- 0.59 52.075% * 61.6811% (0.90 4.18 6.26) = 67.168% kept HA ASP- 63 - HA2 GLY 64 5.10 +/- 0.26 41.529% * 37.7760% (0.59 3.92 20.31) = 32.806% kept HA MET 18 - HA2 GLY 64 20.98 +/- 3.62 3.921% * 0.2489% (0.76 0.02 0.02) = 0.020% HA ASP- 52 - HA2 GLY 64 14.47 +/- 1.46 2.015% * 0.0663% (0.20 0.02 0.02) = 0.003% HA ASN 88 - HA2 GLY 64 24.11 +/- 2.68 0.460% * 0.2277% (0.69 0.02 0.02) = 0.002% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 2348 (4.32, 3.84, 46.72 ppm): 9 chemical-shift based assignments, quality = 0.311, support = 5.57, residual support = 107.0: T HA ASN 29 - HA1 GLY 64 3.28 +/- 0.46 63.921% * 78.9846% (0.31 10.00 5.74 113.29) = 94.117% kept HB2 SER 27 - HA1 GLY 64 5.10 +/- 0.97 24.713% * 10.9036% (0.28 1.00 3.05 6.26) = 5.023% kept HA LYS+ 66 - HA1 GLY 64 6.61 +/- 0.73 8.568% * 5.1659% (0.38 1.00 1.09 6.83) = 0.825% kept T HA ASP- 75 - HA1 GLY 64 18.31 +/- 1.39 0.388% * 2.0766% (0.82 10.00 0.02 0.02) = 0.015% T HA ASP- 55 - HA1 GLY 64 19.48 +/- 1.40 0.321% * 2.3104% (0.91 10.00 0.02 0.02) = 0.014% HA LYS+ 69 - HA1 GLY 64 13.20 +/- 0.68 1.054% * 0.1127% (0.44 1.00 0.02 0.02) = 0.002% HA SER 95 - HA1 GLY 64 26.29 +/- 7.77 0.397% * 0.2295% (0.91 1.00 0.02 0.02) = 0.002% HA VAL 82 - HA1 GLY 64 19.55 +/- 1.77 0.346% * 0.1854% (0.73 1.00 0.02 0.02) = 0.001% HA LYS+ 109 - HA1 GLY 64 39.53 +/-14.14 0.290% * 0.0313% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 2349 (4.69, 3.84, 46.72 ppm): 5 chemical-shift based assignments, quality = 0.792, support = 3.49, residual support = 15.8: HA ASP- 63 - HA1 GLY 64 4.70 +/- 0.21 59.633% * 54.5867% (0.79 3.70 20.31) = 67.933% kept HA SER 27 - HA1 GLY 64 5.83 +/- 0.74 34.313% * 44.7458% (0.79 3.04 6.26) = 32.042% kept HA MET 18 - HA1 GLY 64 22.13 +/- 3.81 3.975% * 0.2062% (0.55 0.02 0.02) = 0.017% HA ASP- 52 - HA1 GLY 64 16.05 +/- 1.41 1.573% * 0.1397% (0.38 0.02 0.02) = 0.005% HA ASN 88 - HA1 GLY 64 24.55 +/- 2.89 0.506% * 0.3216% (0.86 0.02 0.02) = 0.003% Distance limit 4.50 A violated in 0 structures by 0.07 A, kept. Peak 2350 (7.99, 3.84, 46.72 ppm): 4 chemical-shift based assignments, quality = 0.819, support = 5.12, residual support = 31.8: O HN ALA 65 - HA1 GLY 64 3.36 +/- 0.27 97.049% * 99.8187% (0.82 10.0 5.12 31.81) = 99.998% kept HN ALA 24 - HA1 GLY 64 13.34 +/- 0.99 1.687% * 0.0675% (0.55 1.0 0.02 0.02) = 0.001% HD21 ASN 12 - HA1 GLY 64 21.28 +/- 3.49 0.601% * 0.0720% (0.59 1.0 0.02 0.02) = 0.000% HN LYS+ 109 - HA1 GLY 64 38.16 +/-13.73 0.663% * 0.0418% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 2351 (8.17, 3.84, 46.72 ppm): 10 chemical-shift based assignments, quality = 0.481, support = 4.01, residual support = 20.4: O HN GLY 64 - HA1 GLY 64 2.73 +/- 0.20 90.422% * 95.8328% (0.48 10.0 4.02 20.43) = 99.714% kept HN LEU 31 - HA1 GLY 64 6.45 +/- 0.70 7.901% * 3.1163% (0.44 1.0 0.70 0.02) = 0.283% kept HN LYS+ 99 - HA1 GLY 64 26.04 +/- 7.66 0.433% * 0.1634% (0.82 1.0 0.02 0.02) = 0.001% HN MET 96 - HA1 GLY 64 26.03 +/- 7.42 0.336% * 0.1521% (0.76 1.0 0.02 0.02) = 0.001% HN TYR 107 - HA1 GLY 64 35.20 +/-11.74 0.235% * 0.1521% (0.76 1.0 0.02 0.02) = 0.000% HN GLY 108 - HA1 GLY 64 37.08 +/-12.38 0.147% * 0.1634% (0.82 1.0 0.02 0.02) = 0.000% HN GLY 87 - HA1 GLY 64 23.08 +/- 2.30 0.167% * 0.1031% (0.52 1.0 0.02 0.02) = 0.000% HN GLY 86 - HA1 GLY 64 22.62 +/- 1.70 0.172% * 0.0958% (0.48 1.0 0.02 0.02) = 0.000% HN SER 113 - HA1 GLY 64 48.23 +/-16.07 0.104% * 0.1251% (0.63 1.0 0.02 0.02) = 0.000% HN ALA 116 - HA1 GLY 64 56.45 +/-17.79 0.084% * 0.0958% (0.48 1.0 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 2352 (7.37, 3.84, 46.72 ppm): 3 chemical-shift based assignments, quality = 0.698, support = 3.5, residual support = 6.83: HN LYS+ 66 - HA1 GLY 64 4.81 +/- 0.41 96.163% * 99.3619% (0.70 3.50 6.83) = 99.987% kept QE PHE 16 - HA1 GLY 64 22.29 +/- 3.11 2.258% * 0.3328% (0.41 0.02 0.02) = 0.008% HD22 ASN 12 - HA1 GLY 64 21.52 +/- 2.91 1.579% * 0.3052% (0.38 0.02 0.02) = 0.005% Distance limit 4.94 A violated in 0 structures by 0.12 A, kept. Peak 2353 (7.05, 3.84, 46.72 ppm): 2 chemical-shift based assignments, quality = 0.591, support = 8.96, residual support = 113.3: HD22 ASN 29 - HA1 GLY 64 2.01 +/- 0.34 99.763% * 99.6823% (0.59 8.96 113.29) = 99.999% kept QD TYR 100 - HA1 GLY 64 23.06 +/- 6.60 0.237% * 0.3177% (0.84 0.02 0.02) = 0.001% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 2354 (9.33, 3.84, 46.72 ppm): 1 chemical-shift based assignment, quality = 0.445, support = 8.33, residual support = 113.3: HN ASN 29 - HA1 GLY 64 2.62 +/- 0.51 100.000% *100.0000% (0.44 8.33 113.29) = 100.000% kept Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 2355 (7.99, 3.53, 46.72 ppm): 4 chemical-shift based assignments, quality = 0.905, support = 4.88, residual support = 31.8: O HN ALA 65 - HA2 GLY 64 3.17 +/- 0.38 97.056% * 99.8146% (0.91 10.0 4.88 31.81) = 99.998% kept HN ALA 24 - HA2 GLY 64 11.96 +/- 0.92 2.160% * 0.0836% (0.76 1.0 0.02 0.02) = 0.002% HN LYS+ 109 - HA2 GLY 64 38.09 +/-13.60 0.330% * 0.0607% (0.55 1.0 0.02 0.02) = 0.000% HD21 ASN 12 - HA2 GLY 64 20.75 +/- 3.14 0.453% * 0.0411% (0.37 1.0 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 2356 (8.18, 3.53, 46.72 ppm): 10 chemical-shift based assignments, quality = 0.693, support = 3.76, residual support = 20.4: O HN GLY 64 - HA2 GLY 64 2.51 +/- 0.23 88.926% * 99.1399% (0.69 10.0 3.76 20.43) = 99.988% kept HN LEU 31 - HA2 GLY 64 5.43 +/- 0.52 9.933% * 0.0942% (0.66 1.0 0.02 0.02) = 0.011% HN LYS+ 99 - HA2 GLY 64 25.78 +/- 7.30 0.267% * 0.1294% (0.91 1.0 0.02 0.02) = 0.000% HN MET 96 - HA2 GLY 64 25.67 +/- 7.17 0.271% * 0.1272% (0.89 1.0 0.02 0.02) = 0.000% HN GLY 86 - HA2 GLY 64 22.44 +/- 1.33 0.134% * 0.0991% (0.69 1.0 0.02 0.02) = 0.000% HN GLY 87 - HA2 GLY 64 22.86 +/- 1.92 0.126% * 0.1039% (0.73 1.0 0.02 0.02) = 0.000% HN GLY 108 - HA2 GLY 64 37.03 +/-12.21 0.099% * 0.1294% (0.91 1.0 0.02 0.02) = 0.000% HN TYR 107 - HA2 GLY 64 35.12 +/-11.52 0.127% * 0.0787% (0.55 1.0 0.02 0.02) = 0.000% HN SER 113 - HA2 GLY 64 48.23 +/-15.88 0.063% * 0.0582% (0.41 1.0 0.02 0.02) = 0.000% HN ALA 116 - HA2 GLY 64 56.44 +/-17.64 0.055% * 0.0400% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 2357 (8.31, 3.53, 46.72 ppm): 9 chemical-shift based assignments, quality = 0.758, support = 6.31, residual support = 122.6: HN LEU 28 - HA2 GLY 64 2.84 +/- 0.50 96.079% * 98.7146% (0.76 6.31 122.62) = 99.991% kept HN VAL 39 - HA2 GLY 64 14.27 +/- 2.24 1.296% * 0.3362% (0.81 0.02 0.02) = 0.005% HN GLN 56 - HA2 GLY 64 16.89 +/- 1.87 0.770% * 0.2575% (0.62 0.02 0.02) = 0.002% HN MET 102 - HA2 GLY 64 28.47 +/- 7.96 0.205% * 0.3001% (0.73 0.02 0.02) = 0.001% HN ASP- 55 - HA2 GLY 64 17.79 +/- 1.72 0.655% * 0.0578% (0.14 0.02 0.02) = 0.000% HN GLU- 101 - HA2 GLY 64 26.68 +/- 7.65 0.358% * 0.0835% (0.20 0.02 0.02) = 0.000% HN ASP- 83 - HA2 GLY 64 20.55 +/- 1.45 0.304% * 0.0835% (0.20 0.02 0.02) = 0.000% HN SER 103 - HA2 GLY 64 28.80 +/- 8.11 0.194% * 0.0835% (0.20 0.02 0.02) = 0.000% HN ASP- 112 - HA2 GLY 64 46.01 +/-15.56 0.139% * 0.0835% (0.20 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 2359 (9.34, 3.53, 46.72 ppm): 1 chemical-shift based assignment, quality = 0.694, support = 9.17, residual support = 113.3: HN ASN 29 - HA2 GLY 64 1.99 +/- 0.23 100.000% *100.0000% (0.69 9.17 113.29) = 100.000% kept Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 2360 (3.88, 4.35, 52.55 ppm): 10 chemical-shift based assignments, quality = 0.662, support = 0.02, residual support = 0.0471: HB3 SER 67 - HA ALA 65 7.90 +/- 0.54 29.464% * 12.1003% (0.75 0.02 0.02) = 40.721% kept HA LEU 68 - HA ALA 65 10.82 +/- 0.94 13.049% * 13.3729% (0.82 0.02 0.02) = 19.931% kept HB3 SER 27 - HA ALA 65 7.45 +/- 1.21 36.097% * 3.6123% (0.22 0.02 0.20) = 14.893% kept HA LYS+ 33 - HA ALA 65 13.70 +/- 1.12 6.325% * 12.5661% (0.77 0.02 0.02) = 9.078% kept QB SER 95 - HA ALA 65 25.09 +/- 7.60 4.886% * 7.0514% (0.43 0.02 0.02) = 3.935% kept HA VAL 38 - HA ALA 65 19.32 +/- 2.48 2.834% * 11.6000% (0.72 0.02 0.02) = 3.755% kept HA VAL 39 - HA ALA 65 20.42 +/- 3.46 3.086% * 8.2017% (0.51 0.02 0.02) = 2.891% kept HB3 SER 45 - HA ALA 65 23.38 +/- 1.52 1.205% * 13.3729% (0.82 0.02 0.02) = 1.841% kept HB THR 41 - HA ALA 65 21.05 +/- 2.95 1.972% * 7.0514% (0.43 0.02 0.02) = 1.588% kept HA1 GLY 108 - HA ALA 65 39.27 +/-13.17 1.081% * 11.0711% (0.68 0.02 0.02) = 1.367% kept Distance limit 4.47 A violated in 17 structures by 2.10 A, eliminated. Peak unassigned. Peak 2361 (3.86, 1.40, 60.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2362 (4.69, 1.40, 60.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2363 (7.98, 4.35, 52.55 ppm): 4 chemical-shift based assignments, quality = 0.649, support = 3.27, residual support = 12.1: O HN ALA 65 - HA ALA 65 2.76 +/- 0.14 98.696% * 99.7981% (0.65 10.0 3.27 12.06) = 99.999% kept HN ALA 24 - HA ALA 65 14.05 +/- 0.89 0.816% * 0.0565% (0.37 1.0 0.02 0.02) = 0.000% HD21 ASN 12 - HA ALA 65 24.88 +/- 3.23 0.175% * 0.1148% (0.75 1.0 0.02 0.02) = 0.000% HN LYS+ 109 - HA ALA 65 39.81 +/-13.93 0.312% * 0.0306% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 2364 (7.37, 4.35, 52.55 ppm): 3 chemical-shift based assignments, quality = 0.649, support = 4.47, residual support = 20.5: O HN LYS+ 66 - HA ALA 65 3.59 +/- 0.03 99.256% * 99.8714% (0.65 10.0 4.47 20.45) = 100.000% kept QE PHE 16 - HA ALA 65 25.23 +/- 2.88 0.411% * 0.0669% (0.43 1.0 0.02 0.02) = 0.000% HD22 ASN 12 - HA ALA 65 25.14 +/- 2.60 0.333% * 0.0617% (0.40 1.0 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 2365 (7.51, 4.35, 52.55 ppm): 1 chemical-shift based assignment, quality = 0.775, support = 4.12, residual support = 26.4: HD21 ASN 29 - HA ALA 65 4.14 +/- 0.80 100.000% *100.0000% (0.77 4.12 26.38) = 100.000% kept Distance limit 4.76 A violated in 0 structures by 0.17 A, kept. Peak 2366 (7.05, 1.40, 60.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2367 (7.37, 1.40, 60.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2368 (7.49, 1.40, 60.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2369 (7.98, 1.40, 60.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2370 (4.33, 1.60, 29.90 ppm): 9 chemical-shift based assignments, quality = 0.866, support = 5.52, residual support = 100.0: HA LYS+ 66 - QD LYS+ 66 2.02 +/- 0.58 81.150% * 74.2416% (0.88 5.62 101.53) = 97.349% kept HA ALA 65 - QD LYS+ 66 5.49 +/- 0.81 6.304% * 15.9458% (0.52 2.06 20.45) = 1.624% kept HB2 SER 67 - QD LYS+ 66 5.01 +/- 1.14 7.190% * 8.6553% (0.28 2.05 78.41) = 1.005% kept HA LYS+ 69 - QD LYS+ 66 7.01 +/- 0.87 3.214% * 0.2714% (0.90 0.02 11.73) = 0.014% HA ASN 29 - QD LYS+ 66 9.23 +/- 1.39 1.220% * 0.2528% (0.84 0.02 0.02) = 0.005% HA ASP- 75 - QD LYS+ 66 14.11 +/- 1.39 0.418% * 0.2288% (0.76 0.02 0.02) = 0.002% HA ASP- 55 - QD LYS+ 66 17.04 +/- 1.20 0.263% * 0.1661% (0.55 0.02 0.02) = 0.001% HA SER 95 - QD LYS+ 66 26.48 +/- 7.07 0.104% * 0.1772% (0.59 0.02 0.02) = 0.000% HA VAL 82 - QD LYS+ 66 21.66 +/- 1.00 0.136% * 0.0610% (0.20 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 2371 (1.53, 1.42, 26.34 ppm): 18 chemical-shift based assignments, quality = 0.259, support = 4.23, residual support = 11.7: QD LYS+ 69 - HG3 LYS+ 66 2.76 +/- 0.87 40.180% * 21.4044% (0.21 4.58 11.73) = 51.360% kept QD LYS+ 69 - HG2 LYS+ 66 3.22 +/- 1.21 28.898% * 21.1458% (0.21 4.54 11.73) = 36.493% kept HB3 LYS+ 69 - HG3 LYS+ 66 5.85 +/- 0.97 4.306% * 29.3793% (0.64 2.04 11.73) = 7.555% kept HB3 LYS+ 69 - HG2 LYS+ 66 6.65 +/- 1.16 2.991% * 23.8888% (0.64 1.66 11.73) = 4.267% kept HB3 LYS+ 58 - HG2 LYS+ 66 9.41 +/- 3.08 10.552% * 0.2151% (0.48 0.02 0.02) = 0.136% kept HB3 LYS+ 58 - HG3 LYS+ 66 8.74 +/- 2.60 8.373% * 0.2156% (0.48 0.02 0.02) = 0.108% kept HG LEU 61 - HG3 LYS+ 66 13.53 +/- 3.10 0.819% * 0.3360% (0.75 0.02 0.02) = 0.016% HG LEU 61 - HG2 LYS+ 66 14.03 +/- 3.06 0.677% * 0.3352% (0.75 0.02 0.02) = 0.014% QG2 THR 10 - HG3 LYS+ 66 15.59 +/- 1.19 0.385% * 0.3744% (0.83 0.02 0.02) = 0.009% QG2 THR 10 - HG2 LYS+ 66 16.25 +/- 1.59 0.371% * 0.3736% (0.83 0.02 0.02) = 0.008% QD LYS+ 32 - HG3 LYS+ 66 11.86 +/- 1.08 0.776% * 0.1725% (0.38 0.02 0.02) = 0.008% QD LYS+ 32 - HG2 LYS+ 66 12.44 +/- 1.00 0.690% * 0.1721% (0.38 0.02 0.02) = 0.007% QD LYS+ 21 - HG3 LYS+ 66 16.13 +/- 1.21 0.251% * 0.2714% (0.60 0.02 0.02) = 0.004% QD LYS+ 21 - HG2 LYS+ 66 17.04 +/- 1.48 0.219% * 0.2708% (0.60 0.02 0.02) = 0.004% HD3 LYS+ 20 - HG3 LYS+ 66 19.31 +/- 1.71 0.175% * 0.3360% (0.75 0.02 0.02) = 0.004% HD3 LYS+ 20 - HG2 LYS+ 66 20.31 +/- 1.77 0.147% * 0.3352% (0.75 0.02 0.02) = 0.003% QD LYS+ 118 - HG3 LYS+ 66 58.02 +/-17.47 0.103% * 0.3873% (0.86 0.02 0.02) = 0.002% QD LYS+ 118 - HG2 LYS+ 66 58.02 +/-17.71 0.086% * 0.3864% (0.86 0.02 0.02) = 0.002% Distance limit 2.66 A violated in 0 structures by 0.16 A, kept. Peak 2372 (1.78, 1.42, 26.34 ppm): 18 chemical-shift based assignments, quality = 0.931, support = 4.42, residual support = 101.4: O HB3 LYS+ 66 - HG2 LYS+ 66 2.55 +/- 0.25 38.993% * 49.4652% (0.93 10.0 4.00 101.53) = 56.254% kept O HB3 LYS+ 66 - HG3 LYS+ 66 2.83 +/- 0.29 30.127% * 49.5752% (0.93 10.0 4.97 101.53) = 43.560% kept QD1 LEU 71 - HG3 LYS+ 66 4.81 +/- 1.55 13.336% * 0.3145% (0.23 1.0 0.51 31.85) = 0.122% kept QD1 LEU 71 - HG2 LYS+ 66 5.29 +/- 1.38 7.745% * 0.2523% (0.23 1.0 0.41 31.85) = 0.057% HB3 LYS+ 58 - HG2 LYS+ 66 9.41 +/- 3.08 2.737% * 0.0235% (0.44 1.0 0.02 0.02) = 0.002% HB3 LYS+ 58 - HG3 LYS+ 66 8.74 +/- 2.60 2.252% * 0.0235% (0.44 1.0 0.02 0.02) = 0.002% QB GLU- 3 - HG3 LYS+ 66 10.66 +/- 1.31 0.597% * 0.0445% (0.84 1.0 0.02 0.02) = 0.001% HB2 LEU 61 - HG3 LYS+ 66 12.87 +/- 3.01 0.568% * 0.0458% (0.86 1.0 0.02 0.02) = 0.001% HB2 LEU 61 - HG2 LYS+ 66 13.44 +/- 3.03 0.534% * 0.0457% (0.86 1.0 0.02 0.02) = 0.001% QB GLU- 3 - HG2 LYS+ 66 11.37 +/- 1.57 0.528% * 0.0444% (0.84 1.0 0.02 0.02) = 0.001% QB LYS+ 109 - HG3 LYS+ 66 36.40 +/-14.04 0.983% * 0.0110% (0.21 1.0 0.02 0.02) = 0.000% QB LYS+ 109 - HG2 LYS+ 66 36.45 +/-14.16 0.727% * 0.0110% (0.21 1.0 0.02 0.02) = 0.000% HD2 LYS+ 20 - HG3 LYS+ 66 18.83 +/- 1.31 0.096% * 0.0495% (0.93 1.0 0.02 0.02) = 0.000% HD2 LYS+ 20 - HG2 LYS+ 66 19.82 +/- 1.52 0.084% * 0.0494% (0.93 1.0 0.02 0.02) = 0.000% QG2 THR 10 - HG3 LYS+ 66 15.59 +/- 1.19 0.172% * 0.0126% (0.24 1.0 0.02 0.02) = 0.000% QG2 THR 10 - HG2 LYS+ 66 16.25 +/- 1.59 0.162% * 0.0125% (0.24 1.0 0.02 0.02) = 0.000% QB ARG+ 78 - HG3 LYS+ 66 15.20 +/- 1.29 0.191% * 0.0098% (0.18 1.0 0.02 0.02) = 0.000% QB ARG+ 78 - HG2 LYS+ 66 15.88 +/- 1.37 0.167% * 0.0098% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 2373 (1.89, 1.42, 26.34 ppm): 20 chemical-shift based assignments, quality = 0.525, support = 4.94, residual support = 100.5: O T HB2 LYS+ 66 - HG3 LYS+ 66 2.50 +/- 0.23 40.287% * 46.7792% (0.53 10.0 10.00 4.97 101.53) = 51.448% kept O T HB2 LYS+ 66 - HG2 LYS+ 66 2.57 +/- 0.18 37.217% * 46.6754% (0.53 10.0 10.00 4.97 101.53) = 47.422% kept HB2 LYS+ 69 - HG3 LYS+ 66 4.52 +/- 1.30 12.873% * 2.1961% (0.26 1.0 1.00 1.91 11.73) = 0.772% kept HB2 LYS+ 69 - HG2 LYS+ 66 5.39 +/- 1.42 7.013% * 1.8210% (0.26 1.0 1.00 1.59 11.73) = 0.349% kept T QB GLU- 60 - HG2 LYS+ 66 12.54 +/- 1.95 0.426% * 0.2056% (0.23 1.0 10.00 0.02 0.02) = 0.002% T QB GLU- 60 - HG3 LYS+ 66 12.20 +/- 1.44 0.402% * 0.2060% (0.23 1.0 10.00 0.02 0.02) = 0.002% T QB GLU- 101 - HG2 LYS+ 66 27.59 +/- 8.02 0.064% * 0.7610% (0.86 1.0 10.00 0.02 0.02) = 0.001% T QB GLU- 101 - HG3 LYS+ 66 27.37 +/- 7.84 0.063% * 0.7627% (0.86 1.0 10.00 0.02 0.02) = 0.001% HB3 LYS+ 33 - HG3 LYS+ 66 14.41 +/- 1.19 0.213% * 0.0662% (0.75 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 33 - HG2 LYS+ 66 15.15 +/- 0.99 0.179% * 0.0660% (0.75 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 98 - HG2 LYS+ 66 26.32 +/- 7.30 0.153% * 0.0467% (0.53 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 98 - HG3 LYS+ 66 26.06 +/- 6.94 0.128% * 0.0468% (0.53 1.0 1.00 0.02 0.02) = 0.000% HB VAL 39 - HG3 LYS+ 66 20.45 +/- 2.52 0.092% * 0.0600% (0.68 1.0 1.00 0.02 0.02) = 0.000% HB3 GLN 56 - HG2 LYS+ 66 15.41 +/- 3.13 0.253% * 0.0206% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB VAL 39 - HG2 LYS+ 66 21.15 +/- 2.63 0.087% * 0.0599% (0.68 1.0 1.00 0.02 0.02) = 0.000% HB3 GLN 56 - HG3 LYS+ 66 14.96 +/- 2.58 0.240% * 0.0206% (0.23 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 94 - HG2 LYS+ 66 26.34 +/- 7.04 0.109% * 0.0370% (0.42 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 94 - HG3 LYS+ 66 25.95 +/- 6.74 0.097% * 0.0370% (0.42 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 89 - HG3 LYS+ 66 24.35 +/- 3.48 0.054% * 0.0662% (0.75 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 89 - HG2 LYS+ 66 24.98 +/- 3.55 0.052% * 0.0660% (0.75 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 2374 (2.94, 1.42, 26.34 ppm): 22 chemical-shift based assignments, quality = 0.184, support = 4.3, residual support = 14.0: HB2 ASP- 70 - HG3 LYS+ 66 2.34 +/- 0.55 47.153% * 35.2036% (0.18 4.22 14.13) = 53.420% kept HB2 ASP- 70 - HG2 LYS+ 66 2.68 +/- 0.68 36.969% * 37.7029% (0.18 4.53 14.13) = 44.856% kept HB2 ASP- 63 - HG3 LYS+ 66 8.77 +/- 2.06 3.064% * 7.7860% (0.18 0.93 7.72) = 0.768% kept HB2 ASP- 63 - HG2 LYS+ 66 9.02 +/- 2.19 3.041% * 7.5593% (0.18 0.91 7.72) = 0.740% kept HE3 LYS+ 58 - HG2 LYS+ 66 10.88 +/- 3.35 2.460% * 0.8119% (0.90 0.02 0.02) = 0.064% HE3 LYS+ 58 - HG3 LYS+ 66 10.43 +/- 2.71 1.609% * 0.8137% (0.90 0.02 0.02) = 0.042% HG2 MET 26 - HG3 LYS+ 66 9.12 +/- 1.15 1.230% * 0.7314% (0.81 0.02 0.02) = 0.029% HG2 MET 26 - HG2 LYS+ 66 10.03 +/- 1.17 0.827% * 0.7298% (0.81 0.02 0.02) = 0.019% HB2 PHE 51 - HG3 LYS+ 66 14.96 +/- 1.47 0.374% * 0.8357% (0.93 0.02 0.02) = 0.010% HB2 PHE 51 - HG2 LYS+ 66 15.71 +/- 1.83 0.366% * 0.8339% (0.92 0.02 0.02) = 0.010% HE2 LYS+ 33 - HG3 LYS+ 66 15.76 +/- 1.40 0.231% * 0.8137% (0.90 0.02 0.02) = 0.006% HE2 LYS+ 33 - HG2 LYS+ 66 16.43 +/- 1.34 0.191% * 0.8119% (0.90 0.02 0.02) = 0.005% HD3 LYS+ 33 - HG3 LYS+ 66 16.75 +/- 1.32 0.186% * 0.8137% (0.90 0.02 0.02) = 0.005% HB2 ASP- 30 - HG3 LYS+ 66 9.89 +/- 1.16 0.867% * 0.1669% (0.18 0.02 0.02) = 0.005% HD3 LYS+ 33 - HG2 LYS+ 66 17.41 +/- 1.42 0.156% * 0.8119% (0.90 0.02 0.02) = 0.004% HB2 ASP- 55 - HG2 LYS+ 66 19.41 +/- 2.06 0.180% * 0.6430% (0.71 0.02 0.02) = 0.004% HB2 ASP- 55 - HG3 LYS+ 66 18.92 +/- 1.60 0.166% * 0.6444% (0.71 0.02 0.02) = 0.003% HB2 ASP- 30 - HG2 LYS+ 66 10.74 +/- 1.23 0.612% * 0.1665% (0.18 0.02 0.02) = 0.003% HB3 TYR 107 - HG3 LYS+ 66 37.77 +/-13.37 0.109% * 0.8265% (0.92 0.02 0.02) = 0.003% HB3 TYR 107 - HG2 LYS+ 66 37.89 +/-13.47 0.107% * 0.8247% (0.91 0.02 0.02) = 0.003% HB3 PHE 16 - HG3 LYS+ 66 27.53 +/- 3.63 0.054% * 0.2344% (0.26 0.02 0.02) = 0.000% HB3 PHE 16 - HG2 LYS+ 66 28.35 +/- 3.74 0.050% * 0.2339% (0.26 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 2375 (4.33, 1.42, 26.34 ppm): 18 chemical-shift based assignments, quality = 0.875, support = 5.19, residual support = 96.2: O HA LYS+ 66 - HG3 LYS+ 66 3.17 +/- 0.34 32.722% * 29.1725% (0.90 10.0 1.00 4.96 101.53) = 49.076% kept O HA LYS+ 66 - HG2 LYS+ 66 3.32 +/- 0.47 29.195% * 29.1078% (0.90 10.0 1.00 5.90 101.53) = 43.688% kept T HA ALA 65 - HG2 LYS+ 66 7.08 +/- 0.31 2.817% * 17.0760% (0.53 1.0 10.00 2.59 20.45) = 2.473% kept T HA ALA 65 - HG3 LYS+ 66 7.20 +/- 0.29 2.725% * 17.1140% (0.53 1.0 10.00 2.65 20.45) = 2.398% kept HA LYS+ 69 - HG3 LYS+ 66 6.18 +/- 0.69 5.281% * 2.8394% (0.93 1.0 1.00 1.90 11.73) = 0.771% kept HB2 SER 67 - HG3 LYS+ 66 5.13 +/- 0.99 12.801% * 1.1616% (0.29 1.0 1.00 2.49 78.41) = 0.764% kept HA LYS+ 69 - HG2 LYS+ 66 6.99 +/- 0.86 3.652% * 2.2747% (0.92 1.0 1.00 1.52 11.73) = 0.427% kept HB2 SER 67 - HG2 LYS+ 66 6.12 +/- 1.17 7.332% * 1.0587% (0.29 1.0 1.00 2.27 78.41) = 0.399% kept HA ASN 29 - HG3 LYS+ 66 10.68 +/- 0.93 1.035% * 0.0279% (0.86 1.0 1.00 0.02 0.02) = 0.001% HA ASN 29 - HG2 LYS+ 66 11.26 +/- 0.79 0.836% * 0.0278% (0.86 1.0 1.00 0.02 0.02) = 0.001% HA ASP- 75 - HG3 LYS+ 66 14.40 +/- 1.20 0.384% * 0.0252% (0.78 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 75 - HG2 LYS+ 66 15.33 +/- 1.06 0.310% * 0.0252% (0.78 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 55 - HG3 LYS+ 66 17.34 +/- 1.61 0.220% * 0.0183% (0.57 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 55 - HG2 LYS+ 66 17.94 +/- 2.03 0.209% * 0.0183% (0.57 1.0 1.00 0.02 0.02) = 0.000% HA SER 95 - HG2 LYS+ 66 29.41 +/- 8.18 0.178% * 0.0195% (0.60 1.0 1.00 0.02 0.02) = 0.000% HA SER 95 - HG3 LYS+ 66 29.05 +/- 7.73 0.146% * 0.0196% (0.60 1.0 1.00 0.02 0.02) = 0.000% HA VAL 82 - HG3 LYS+ 66 23.46 +/- 1.09 0.081% * 0.0067% (0.21 1.0 1.00 0.02 0.02) = 0.000% HA VAL 82 - HG2 LYS+ 66 24.24 +/- 1.48 0.074% * 0.0067% (0.21 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 2376 (1.42, 1.53, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2377 (1.05, 1.53, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2378 (0.81, 1.53, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2379 (2.94, 1.53, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2380 (4.34, 1.53, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2381 (1.90, 1.78, 35.07 ppm): 18 chemical-shift based assignments, quality = 0.87, support = 5.0, residual support = 101.5: O HB2 LYS+ 66 - HB3 LYS+ 66 1.75 +/- 0.00 94.320% * 99.4356% (0.87 10.0 5.00 101.53) = 99.999% kept HB3 LYS+ 33 - HB3 LYS+ 66 14.08 +/- 1.18 0.194% * 0.1077% (0.94 1.0 0.02 0.02) = 0.000% HB3 GLN 56 - QB ARG+ 78 7.53 +/- 1.09 1.429% * 0.0136% (0.12 1.0 0.02 0.02) = 0.000% HB3 GLN 56 - HB3 LYS+ 66 15.38 +/- 2.47 0.178% * 0.0653% (0.57 1.0 0.02 0.02) = 0.000% QB GLU- 94 - HB3 LYS+ 66 25.60 +/- 7.20 0.114% * 0.0900% (0.79 1.0 0.02 0.02) = 0.000% QB GLU- 94 - QB ARG+ 78 16.69 +/- 5.10 0.353% * 0.0187% (0.16 1.0 0.02 0.02) = 0.000% QB GLU- 98 - HB3 LYS+ 66 25.65 +/- 7.25 0.256% * 0.0240% (0.21 1.0 0.02 0.02) = 0.000% HB3 GLU- 19 - QB ARG+ 78 10.32 +/- 2.30 1.211% * 0.0044% (0.04 1.0 0.02 0.02) = 0.000% HB3 LYS+ 33 - QB ARG+ 78 15.12 +/- 2.06 0.206% * 0.0224% (0.20 1.0 0.02 0.02) = 0.000% QB GLU- 89 - QB ARG+ 78 12.29 +/- 2.54 0.484% * 0.0092% (0.08 1.0 0.02 0.02) = 0.000% QB GLU- 101 - HB3 LYS+ 66 26.98 +/- 7.74 0.069% * 0.0610% (0.53 1.0 0.02 0.02) = 0.000% HB2 LYS+ 66 - QB ARG+ 78 14.84 +/- 1.26 0.170% * 0.0206% (0.18 1.0 0.02 0.02) = 0.000% HB VAL 39 - HB3 LYS+ 66 20.03 +/- 2.83 0.089% * 0.0367% (0.32 1.0 0.02 0.02) = 0.000% QB GLU- 101 - QB ARG+ 78 20.82 +/- 5.92 0.229% * 0.0127% (0.11 1.0 0.02 0.02) = 0.000% HB3 GLU- 19 - HB3 LYS+ 66 23.11 +/- 3.35 0.102% * 0.0213% (0.19 1.0 0.02 0.02) = 0.000% QB GLU- 89 - HB3 LYS+ 66 24.15 +/- 3.65 0.049% * 0.0443% (0.39 1.0 0.02 0.02) = 0.000% HB VAL 39 - QB ARG+ 78 14.13 +/- 2.84 0.258% * 0.0076% (0.07 1.0 0.02 0.02) = 0.000% QB GLU- 98 - QB ARG+ 78 18.45 +/- 5.16 0.290% * 0.0050% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 2382 (2.94, 1.78, 35.07 ppm): 24 chemical-shift based assignments, quality = 0.264, support = 2.12, residual support = 20.8: HB2 ASP- 70 - HB3 LYS+ 66 3.64 +/- 0.98 24.429% * 48.2762% (0.32 2.48 14.13) = 51.733% kept HB2 PHE 51 - QB ARG+ 78 2.81 +/- 1.09 42.349% * 20.6253% (0.18 1.94 33.39) = 38.316% kept HB2 ASP- 63 - HB3 LYS+ 66 6.97 +/- 2.27 11.032% * 19.0019% (0.32 0.98 7.72) = 9.195% kept HE3 LYS+ 58 - QB ARG+ 78 9.40 +/- 1.72 4.050% * 2.8018% (0.20 0.24 0.02) = 0.498% kept HE3 LYS+ 58 - HB3 LYS+ 66 10.82 +/- 2.76 1.375% * 1.1385% (0.94 0.02 0.02) = 0.069% HB2 ASP- 55 - QB ARG+ 78 6.54 +/- 1.70 6.412% * 0.1341% (0.11 0.02 0.02) = 0.038% HG2 MET 26 - HB3 LYS+ 66 10.25 +/- 0.95 0.950% * 0.7838% (0.65 0.02 0.02) = 0.033% HB2 ASP- 30 - HB3 LYS+ 66 10.32 +/- 1.16 1.058% * 0.3892% (0.32 0.02 0.02) = 0.018% HB2 PHE 51 - HB3 LYS+ 66 15.61 +/- 1.58 0.373% * 1.0233% (0.85 0.02 0.02) = 0.017% HE2 LYS+ 33 - HB3 LYS+ 66 15.35 +/- 1.39 0.326% * 1.1385% (0.94 0.02 0.02) = 0.016% HD3 LYS+ 33 - HB3 LYS+ 66 16.36 +/- 1.46 0.294% * 1.1385% (0.94 0.02 0.02) = 0.015% HB3 TYR 107 - HB3 LYS+ 66 37.45 +/-13.02 0.271% * 0.9898% (0.82 0.02 0.02) = 0.012% HB2 ASP- 30 - QB ARG+ 78 14.59 +/- 2.31 1.620% * 0.0808% (0.07 0.02 0.02) = 0.006% HG2 MET 26 - QB ARG+ 78 14.35 +/- 2.05 0.785% * 0.1627% (0.13 0.02 0.02) = 0.006% HE2 LYS+ 33 - QB ARG+ 78 16.33 +/- 2.00 0.447% * 0.2363% (0.20 0.02 0.02) = 0.005% HB2 ASP- 55 - HB3 LYS+ 66 19.38 +/- 1.71 0.163% * 0.6460% (0.53 0.02 0.02) = 0.005% HB3 PHE 16 - QB ARG+ 78 11.37 +/- 2.39 0.953% * 0.1062% (0.09 0.02 0.02) = 0.004% HD3 LYS+ 33 - QB ARG+ 78 16.74 +/- 2.07 0.414% * 0.2363% (0.20 0.02 0.02) = 0.004% HD3 ARG+ 74 - HB3 LYS+ 66 14.25 +/- 2.58 0.544% * 0.1761% (0.15 0.02 0.02) = 0.004% HB2 ASP- 63 - QB ARG+ 78 14.44 +/- 1.89 0.523% * 0.0808% (0.07 0.02 0.02) = 0.002% HB2 ASP- 70 - QB ARG+ 78 14.51 +/- 1.35 0.479% * 0.0808% (0.07 0.02 0.02) = 0.002% HD3 ARG+ 74 - QB ARG+ 78 10.73 +/- 1.15 0.937% * 0.0365% (0.03 0.02 0.02) = 0.002% HB3 TYR 107 - QB ARG+ 78 31.71 +/- 9.86 0.157% * 0.2054% (0.17 0.02 0.02) = 0.001% HB3 PHE 16 - HB3 LYS+ 66 28.06 +/- 4.08 0.060% * 0.5116% (0.42 0.02 0.02) = 0.001% Distance limit 3.74 A violated in 0 structures by 0.02 A, kept. Peak 2383 (4.32, 1.78, 35.07 ppm): 18 chemical-shift based assignments, quality = 0.607, support = 5.94, residual support = 100.9: O HA LYS+ 66 - HB3 LYS+ 66 2.63 +/- 0.19 54.243% * 94.2253% (0.61 10.0 5.97 101.53) = 99.272% kept HA ALA 65 - HB3 LYS+ 66 5.20 +/- 0.52 7.393% * 4.8828% (0.21 1.0 3.01 20.45) = 0.701% kept HA ASP- 55 - QB ARG+ 78 4.34 +/- 1.56 27.318% * 0.0286% (0.18 1.0 0.02 0.02) = 0.015% HA LYS+ 69 - HB3 LYS+ 66 8.47 +/- 0.73 1.951% * 0.1058% (0.68 1.0 0.02 11.73) = 0.004% HA ASN 29 - HB3 LYS+ 66 9.71 +/- 0.79 1.218% * 0.0825% (0.53 1.0 0.02 0.02) = 0.002% HB2 SER 27 - HB3 LYS+ 66 7.65 +/- 0.95 2.602% * 0.0225% (0.15 1.0 0.02 0.45) = 0.001% HA SER 95 - HB3 LYS+ 66 28.57 +/- 8.34 0.375% * 0.1406% (0.91 1.0 0.02 0.02) = 0.001% HA ASP- 75 - QB ARG+ 78 8.98 +/- 0.36 1.481% * 0.0302% (0.20 1.0 0.02 0.02) = 0.001% HA ASP- 75 - HB3 LYS+ 66 16.30 +/- 0.85 0.261% * 0.1453% (0.94 1.0 0.02 0.02) = 0.001% HA ASP- 55 - HB3 LYS+ 66 17.93 +/- 1.73 0.205% * 0.1378% (0.89 1.0 0.02 0.02) = 0.001% HA LYS+ 69 - QB ARG+ 78 12.34 +/- 1.39 0.631% * 0.0219% (0.14 1.0 0.02 0.02) = 0.000% HA VAL 82 - QB ARG+ 78 11.68 +/- 0.73 0.687% * 0.0171% (0.11 1.0 0.02 0.02) = 0.000% HA SER 95 - QB ARG+ 78 19.71 +/- 5.35 0.290% * 0.0292% (0.19 1.0 0.02 0.02) = 0.000% HA ASN 29 - QB ARG+ 78 15.22 +/- 2.28 0.479% * 0.0171% (0.11 1.0 0.02 0.02) = 0.000% HA VAL 82 - HB3 LYS+ 66 23.23 +/- 1.50 0.088% * 0.0825% (0.53 1.0 0.02 0.02) = 0.000% HA LYS+ 66 - QB ARG+ 78 16.25 +/- 1.24 0.260% * 0.0196% (0.13 1.0 0.02 0.02) = 0.000% HB2 SER 27 - QB ARG+ 78 16.26 +/- 2.19 0.320% * 0.0047% (0.03 1.0 0.02 0.02) = 0.000% HA ALA 65 - QB ARG+ 78 17.96 +/- 1.65 0.197% * 0.0067% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 2384 (1.54, 1.91, 35.07 ppm): 8 chemical-shift based assignments, quality = 0.571, support = 3.71, residual support = 11.7: QD LYS+ 69 - HB2 LYS+ 66 4.47 +/- 0.97 55.591% * 62.4967% (0.53 3.98 11.73) = 90.052% kept HB3 LYS+ 69 - HB2 LYS+ 66 7.65 +/- 1.01 10.554% * 35.1235% (0.92 1.29 11.73) = 9.609% kept HB3 LYS+ 58 - HB2 LYS+ 66 8.09 +/- 2.66 21.273% * 0.3173% (0.54 0.02 0.02) = 0.175% kept HG LEU 61 - HB2 LYS+ 66 11.85 +/- 2.93 8.791% * 0.5551% (0.94 0.02 0.02) = 0.126% kept QG2 THR 10 - HB2 LYS+ 66 15.02 +/- 1.39 1.666% * 0.4836% (0.82 0.02 0.02) = 0.021% HD3 LYS+ 20 - HB2 LYS+ 66 19.26 +/- 1.80 0.749% * 0.5551% (0.94 0.02 0.02) = 0.011% QD LYS+ 21 - HB2 LYS+ 66 16.65 +/- 1.44 1.112% * 0.1543% (0.26 0.02 0.02) = 0.004% QD LYS+ 118 - HB2 LYS+ 66 57.60 +/-17.21 0.263% * 0.3143% (0.53 0.02 0.02) = 0.002% Distance limit 3.64 A violated in 1 structures by 0.57 A, kept. Peak 2385 (1.42, 1.91, 35.07 ppm): 8 chemical-shift based assignments, quality = 0.9, support = 4.94, residual support = 100.0: O T HG3 LYS+ 66 - HB2 LYS+ 66 2.50 +/- 0.23 45.239% * 47.1362% (0.91 10.0 10.00 4.97 101.53) = 51.708% kept O T HG2 LYS+ 66 - HB2 LYS+ 66 2.57 +/- 0.18 41.448% * 46.2029% (0.89 10.0 10.00 4.97 101.53) = 46.437% kept QB ALA 65 - HB2 LYS+ 66 4.03 +/- 0.45 11.760% * 6.5032% (0.87 1.0 1.00 2.88 20.45) = 1.854% kept HG2 LYS+ 58 - HB2 LYS+ 66 10.34 +/- 2.40 0.852% * 0.0424% (0.82 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 10 - HB2 LYS+ 66 15.02 +/- 1.39 0.220% * 0.0486% (0.94 1.0 1.00 0.02 0.02) = 0.000% HB2 ARG+ 74 - HB2 LYS+ 66 13.05 +/- 1.09 0.325% * 0.0219% (0.42 1.0 1.00 0.02 0.02) = 0.000% QB ALA 13 - HB2 LYS+ 66 22.51 +/- 2.09 0.067% * 0.0373% (0.72 1.0 1.00 0.02 0.02) = 0.000% HG13 ILE 9 - HB2 LYS+ 66 20.64 +/- 2.44 0.090% * 0.0075% (0.15 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 2386 (1.05, 1.91, 35.07 ppm): 4 chemical-shift based assignments, quality = 0.845, support = 4.72, residual support = 31.8: T QD2 LEU 71 - HB2 LYS+ 66 3.09 +/- 0.84 92.528% * 99.8376% (0.85 10.00 4.72 31.85) = 99.994% kept HB3 LEU 50 - HB2 LYS+ 66 10.07 +/- 1.58 4.800% * 0.0998% (0.85 1.00 0.02 0.02) = 0.005% QB ALA 81 - HB2 LYS+ 66 15.19 +/- 1.48 1.346% * 0.0418% (0.35 1.00 0.02 0.02) = 0.001% QG2 THR 10 - HB2 LYS+ 66 15.02 +/- 1.39 1.326% * 0.0208% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.04 A, kept. Peak 2387 (0.83, 1.91, 35.07 ppm): 10 chemical-shift based assignments, quality = 0.928, support = 4.05, residual support = 31.2: HG LEU 71 - HB2 LYS+ 66 3.87 +/- 0.58 65.048% * 89.4158% (0.94 4.12 31.85) = 97.910% kept QD1 LEU 68 - HB2 LYS+ 66 7.07 +/- 0.98 14.632% * 8.1467% (0.35 1.00 3.03) = 2.007% kept QD2 LEU 61 - HB2 LYS+ 66 10.13 +/- 2.63 12.107% * 0.1788% (0.39 0.02 0.02) = 0.036% QG2 ILE 79 - HB2 LYS+ 66 12.57 +/- 2.14 2.543% * 0.4264% (0.92 0.02 0.02) = 0.018% QG2 VAL 39 - HB2 LYS+ 66 17.30 +/- 2.57 1.258% * 0.3483% (0.75 0.02 0.02) = 0.007% QG2 ILE 9 - HB2 LYS+ 66 17.03 +/- 2.03 0.947% * 0.3325% (0.72 0.02 0.02) = 0.005% QG2 VAL 84 - HB2 LYS+ 66 17.90 +/- 1.17 0.702% * 0.4198% (0.91 0.02 0.02) = 0.005% QD1 ILE 9 - HB2 LYS+ 66 17.10 +/- 2.27 0.976% * 0.2814% (0.61 0.02 0.02) = 0.005% QG1 VAL 84 - HB2 LYS+ 66 18.96 +/- 1.46 0.612% * 0.3159% (0.68 0.02 0.02) = 0.003% QD2 LEU 37 - HB2 LYS+ 66 16.30 +/- 1.64 1.176% * 0.1343% (0.29 0.02 0.02) = 0.003% Distance limit 4.17 A violated in 0 structures by 0.05 A, kept. Peak 2388 (4.33, 1.91, 35.07 ppm): 9 chemical-shift based assignments, quality = 0.78, support = 5.9, residual support = 100.3: O HA LYS+ 66 - HB2 LYS+ 66 2.95 +/- 0.14 70.503% * 85.6594% (0.79 10.0 5.97 101.53) = 98.119% kept HA ALA 65 - HB2 LYS+ 66 5.79 +/- 0.41 9.977% * 5.8049% (0.35 1.0 3.02 20.45) = 0.941% kept HB2 SER 67 - HB2 LYS+ 66 5.91 +/- 0.78 10.729% * 3.1455% (0.17 1.0 3.50 78.41) = 0.548% kept HA LYS+ 69 - HB2 LYS+ 66 7.53 +/- 0.74 4.755% * 5.0066% (0.85 1.0 1.09 11.73) = 0.387% kept HA ASN 29 - HB2 LYS+ 66 9.46 +/- 0.73 2.402% * 0.0784% (0.72 1.0 0.02 0.02) = 0.003% HA ASP- 75 - HB2 LYS+ 66 15.22 +/- 0.92 0.545% * 0.0990% (0.91 1.0 0.02 0.02) = 0.001% HA SER 95 - HB2 LYS+ 66 27.88 +/- 8.00 0.487% * 0.0857% (0.79 1.0 0.02 0.02) = 0.001% HA ASP- 55 - HB2 LYS+ 66 16.84 +/- 1.85 0.432% * 0.0821% (0.75 1.0 0.02 0.02) = 0.001% HA VAL 82 - HB2 LYS+ 66 22.42 +/- 1.30 0.170% * 0.0385% (0.35 1.0 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 2389 (7.38, 1.60, 29.90 ppm): 3 chemical-shift based assignments, quality = 0.861, support = 6.46, residual support = 101.5: HN LYS+ 66 - QD LYS+ 66 4.02 +/- 0.29 98.552% * 99.8458% (0.86 6.46 101.53) = 99.999% kept QE PHE 16 - QD LYS+ 66 22.04 +/- 2.16 0.881% * 0.0815% (0.23 0.02 0.02) = 0.001% HD22 ASN 12 - QD LYS+ 66 23.54 +/- 1.88 0.567% * 0.0727% (0.20 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 2390 (8.69, 1.60, 29.90 ppm): 2 chemical-shift based assignments, quality = 0.902, support = 6.38, residual support = 78.4: HN SER 67 - QD LYS+ 66 3.02 +/- 0.67 99.469% * 99.7015% (0.90 6.38 78.41) = 99.998% kept HN ALA 81 - QD LYS+ 66 18.74 +/- 1.09 0.531% * 0.2985% (0.86 0.02 0.02) = 0.002% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 2391 (7.38, 1.53, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2393 (7.38, 1.42, 26.34 ppm): 6 chemical-shift based assignments, quality = 0.882, support = 6.99, residual support = 101.5: HN LYS+ 66 - HG3 LYS+ 66 4.70 +/- 0.23 51.895% * 49.8339% (0.88 6.97 101.53) = 52.627% kept HN LYS+ 66 - HG2 LYS+ 66 4.88 +/- 0.25 46.536% * 50.0236% (0.88 7.02 101.53) = 47.372% kept QE PHE 16 - HG3 LYS+ 66 23.78 +/- 2.39 0.468% * 0.0377% (0.23 0.02 0.02) = 0.000% QE PHE 16 - HG2 LYS+ 66 24.58 +/- 2.54 0.422% * 0.0376% (0.23 0.02 0.02) = 0.000% HD22 ASN 12 - HG3 LYS+ 66 25.56 +/- 2.47 0.350% * 0.0336% (0.21 0.02 0.02) = 0.000% HD22 ASN 12 - HG2 LYS+ 66 26.31 +/- 2.66 0.329% * 0.0336% (0.21 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.10 A, kept. Peak 2394 (8.69, 1.42, 26.34 ppm): 4 chemical-shift based assignments, quality = 0.925, support = 6.64, residual support = 78.4: HN SER 67 - HG3 LYS+ 66 2.18 +/- 0.60 68.005% * 48.4775% (0.93 6.52 78.41) = 66.919% kept HN SER 67 - HG2 LYS+ 66 3.17 +/- 0.70 31.805% * 51.2388% (0.92 6.90 78.41) = 33.080% kept HN ALA 81 - HG3 LYS+ 66 19.97 +/- 1.24 0.100% * 0.1420% (0.88 0.02 0.02) = 0.000% HN ALA 81 - HG2 LYS+ 66 20.77 +/- 1.57 0.090% * 0.1417% (0.88 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 2395 (7.38, 1.78, 35.07 ppm): 6 chemical-shift based assignments, quality = 0.891, support = 6.88, residual support = 101.5: O HN LYS+ 66 - HB3 LYS+ 66 3.01 +/- 0.34 93.243% * 99.9191% (0.89 10.0 6.88 101.53) = 99.999% kept QE PHE 16 - QB ARG+ 78 10.22 +/- 1.92 4.224% * 0.0055% (0.05 1.0 0.02 0.02) = 0.000% HN LYS+ 66 - QB ARG+ 78 15.26 +/- 1.38 0.880% * 0.0207% (0.18 1.0 0.02 0.02) = 0.000% HD22 ASN 12 - QB ARG+ 78 13.13 +/- 1.48 1.260% * 0.0049% (0.04 1.0 0.02 0.02) = 0.000% QE PHE 16 - HB3 LYS+ 66 24.24 +/- 2.78 0.219% * 0.0263% (0.23 1.0 0.02 0.02) = 0.000% HD22 ASN 12 - HB3 LYS+ 66 25.26 +/- 2.57 0.174% * 0.0235% (0.21 1.0 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 2396 (8.69, 1.78, 35.07 ppm): 4 chemical-shift based assignments, quality = 0.933, support = 7.61, residual support = 78.3: HN SER 67 - HB3 LYS+ 66 3.44 +/- 0.38 89.024% * 98.4595% (0.93 7.62 78.41) = 99.871% kept HN ALA 81 - QB ARG+ 78 7.72 +/- 0.67 8.960% * 1.2403% (0.18 0.48 0.02) = 0.127% kept HN ALA 81 - HB3 LYS+ 66 19.99 +/- 1.64 0.511% * 0.2466% (0.89 0.02 0.02) = 0.001% HN SER 67 - QB ARG+ 78 14.12 +/- 1.21 1.505% * 0.0536% (0.19 0.02 0.02) = 0.001% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 2397 (7.37, 1.91, 35.07 ppm): 3 chemical-shift based assignments, quality = 0.684, support = 6.89, residual support = 101.5: O HN LYS+ 66 - HB2 LYS+ 66 2.91 +/- 0.29 99.528% * 99.8714% (0.68 10.0 6.89 101.53) = 100.000% kept QE PHE 16 - HB2 LYS+ 66 23.35 +/- 2.85 0.275% * 0.0669% (0.46 1.0 0.02 0.02) = 0.000% HD22 ASN 12 - HB2 LYS+ 66 24.42 +/- 2.65 0.197% * 0.0617% (0.42 1.0 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 2398 (8.68, 1.91, 35.07 ppm): 3 chemical-shift based assignments, quality = 0.891, support = 7.5, residual support = 78.4: HN SER 67 - HB2 LYS+ 66 2.55 +/- 0.82 99.255% * 99.7333% (0.89 7.50 78.41) = 99.999% kept HN ALA 81 - HB2 LYS+ 66 19.07 +/- 1.38 0.462% * 0.2041% (0.68 0.02 0.02) = 0.001% HN VAL 84 - HB2 LYS+ 66 22.87 +/- 1.46 0.282% * 0.0626% (0.21 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 2399 (7.38, 4.34, 56.10 ppm): 3 chemical-shift based assignments, quality = 0.85, support = 6.9, residual support = 101.3: O HN LYS+ 66 - HA LYS+ 66 2.90 +/- 0.07 92.135% * 97.4433% (0.85 10.0 6.91 101.53) = 99.793% kept HN LYS+ 66 - HA ASN 29 7.08 +/- 0.81 7.425% * 2.5055% (0.61 1.0 0.71 0.02) = 0.207% kept HN LYS+ 66 - HA ASP- 55 17.68 +/- 1.71 0.440% * 0.0512% (0.45 1.0 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 2400 (8.68, 4.34, 56.10 ppm): 9 chemical-shift based assignments, quality = 0.806, support = 6.56, residual support = 78.4: O HN SER 67 - HA LYS+ 66 3.01 +/- 0.38 90.793% * 99.6509% (0.81 10.0 6.56 78.41) = 99.994% kept HN SER 67 - HA ASN 29 9.25 +/- 1.05 4.246% * 0.0720% (0.58 1.0 0.02 0.02) = 0.003% HN ALA 81 - HA ASP- 55 11.91 +/- 1.15 1.771% * 0.0402% (0.33 1.0 0.02 0.02) = 0.001% HN ALA 81 - HA ASN 29 15.39 +/- 2.05 0.896% * 0.0553% (0.45 1.0 0.02 0.02) = 0.001% HN SER 67 - HA ASP- 55 16.44 +/- 1.44 0.713% * 0.0523% (0.42 1.0 0.02 0.02) = 0.000% HN ALA 81 - HA LYS+ 66 20.02 +/- 1.09 0.338% * 0.0765% (0.62 1.0 0.02 0.02) = 0.000% HN VAL 84 - HA ASN 29 17.08 +/- 2.03 0.598% * 0.0170% (0.14 1.0 0.02 0.02) = 0.000% HN VAL 84 - HA ASP- 55 18.56 +/- 1.24 0.433% * 0.0123% (0.10 1.0 0.02 0.02) = 0.000% HN VAL 84 - HA LYS+ 66 23.47 +/- 1.06 0.212% * 0.0235% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.14 A, kept. Peak 2401 (9.33, 4.34, 56.10 ppm): 3 chemical-shift based assignments, quality = 0.349, support = 6.45, residual support = 88.6: O HN ASN 29 - HA ASN 29 2.75 +/- 0.07 88.828% * 99.7894% (0.35 10.0 6.45 88.61) = 99.983% kept HN ASN 29 - HA LYS+ 66 6.16 +/- 1.06 10.864% * 0.1381% (0.48 1.0 0.02 0.02) = 0.017% HN ASN 29 - HA ASP- 55 18.63 +/- 1.30 0.308% * 0.0725% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 2402 (4.34, 1.88, 33.45 ppm): 18 chemical-shift based assignments, quality = 0.302, support = 3.73, residual support = 50.4: O HA LYS+ 69 - HB2 LYS+ 69 2.89 +/- 0.18 57.180% * 94.2429% (0.30 10.0 3.77 50.76) = 98.706% kept HB2 SER 67 - HB2 LYS+ 69 4.32 +/- 0.85 23.425% * 2.3693% (0.17 1.0 0.92 29.65) = 1.017% kept HA LYS+ 66 - HB2 LYS+ 69 6.61 +/- 1.44 8.357% * 1.6853% (0.31 1.0 0.35 11.73) = 0.258% kept HA ASN 29 - HB VAL 39 12.51 +/- 2.28 1.670% * 0.2347% (0.76 1.0 0.02 0.02) = 0.007% HA ALA 65 - HB2 LYS+ 69 10.73 +/- 1.10 1.364% * 0.0782% (0.25 1.0 0.02 0.02) = 0.002% HA ASN 29 - HB2 LYS+ 69 12.40 +/- 1.04 0.823% * 0.0977% (0.31 1.0 0.02 0.02) = 0.001% HA ASP- 75 - HB2 LYS+ 69 10.82 +/- 1.29 1.205% * 0.0592% (0.19 1.0 0.02 0.02) = 0.001% HA LYS+ 66 - HB VAL 39 19.34 +/- 2.81 0.303% * 0.2327% (0.75 1.0 0.02 0.02) = 0.001% HB2 SER 67 - HB VAL 39 17.53 +/- 3.18 0.531% * 0.1235% (0.40 1.0 0.02 0.02) = 0.001% HA ALA 65 - HB VAL 39 18.98 +/- 2.86 0.323% * 0.1880% (0.61 1.0 0.02 0.02) = 0.001% HA SER 95 - HB VAL 39 22.12 +/- 6.98 0.621% * 0.0965% (0.31 1.0 0.02 0.02) = 0.001% HA VAL 4 - HB2 LYS+ 69 8.13 +/- 0.64 2.810% * 0.0171% (0.06 1.0 0.02 0.02) = 0.001% HA LYS+ 69 - HB VAL 39 20.86 +/- 2.07 0.184% * 0.2265% (0.73 1.0 0.02 0.02) = 0.001% HA ASP- 75 - HB VAL 39 19.42 +/- 2.64 0.220% * 0.1424% (0.46 1.0 0.02 0.02) = 0.001% HA ASP- 55 - HB VAL 39 19.05 +/- 1.83 0.220% * 0.0881% (0.28 1.0 0.02 0.02) = 0.000% HA ASP- 55 - HB2 LYS+ 69 16.33 +/- 1.66 0.353% * 0.0367% (0.12 1.0 0.02 0.02) = 0.000% HA VAL 4 - HB VAL 39 18.12 +/- 1.92 0.274% * 0.0411% (0.13 1.0 0.02 0.02) = 0.000% HA SER 95 - HB2 LYS+ 69 29.59 +/- 7.14 0.138% * 0.0401% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 2403 (4.34, 1.55, 33.45 ppm): 9 chemical-shift based assignments, quality = 0.441, support = 3.85, residual support = 50.7: O HA LYS+ 69 - HB3 LYS+ 69 2.31 +/- 0.09 84.287% * 95.9680% (0.44 10.0 3.86 50.76) = 99.750% kept HB2 SER 67 - HB3 LYS+ 69 5.54 +/- 0.78 7.921% * 1.9808% (0.24 1.0 0.76 29.65) = 0.193% kept HA LYS+ 66 - HB3 LYS+ 69 8.10 +/- 1.21 2.536% * 1.7161% (0.45 1.0 0.35 11.73) = 0.054% HA ASP- 75 - HB3 LYS+ 69 10.13 +/- 1.41 1.193% * 0.0603% (0.28 1.0 0.02 0.02) = 0.001% HA ALA 65 - HB3 LYS+ 69 12.21 +/- 0.97 0.623% * 0.0796% (0.37 1.0 0.02 0.02) = 0.001% HA VAL 4 - HB3 LYS+ 69 7.88 +/- 1.20 2.655% * 0.0174% (0.08 1.0 0.02 0.02) = 0.001% HA ASN 29 - HB3 LYS+ 69 13.75 +/- 0.86 0.415% * 0.0994% (0.46 1.0 0.02 0.02) = 0.001% HA ASP- 55 - HB3 LYS+ 69 16.24 +/- 1.91 0.287% * 0.0373% (0.17 1.0 0.02 0.02) = 0.000% HA SER 95 - HB3 LYS+ 69 30.07 +/- 6.96 0.083% * 0.0409% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 2404 (4.34, 1.56, 29.90 ppm): 9 chemical-shift based assignments, quality = 0.244, support = 3.36, residual support = 37.4: HA LYS+ 69 - QD LYS+ 69 3.81 +/- 0.13 36.286% * 44.3402% (0.25 4.21 50.76) = 55.764% kept HB2 SER 67 - QD LYS+ 69 4.50 +/- 1.60 32.129% * 20.0772% (0.22 2.19 29.65) = 22.358% kept HA LYS+ 66 - QD LYS+ 69 5.02 +/- 0.81 21.854% * 27.7169% (0.27 2.45 11.73) = 20.994% kept HA ALA 65 - QD LYS+ 69 8.66 +/- 0.68 3.378% * 7.3263% (0.28 0.61 0.02) = 0.858% kept HA ASN 29 - QD LYS+ 69 11.25 +/- 0.80 1.492% * 0.2387% (0.28 0.02 0.02) = 0.012% HA VAL 4 - QD LYS+ 69 9.04 +/- 0.84 2.609% * 0.0779% (0.09 0.02 0.02) = 0.007% HA ASP- 75 - QD LYS+ 69 11.34 +/- 1.17 1.334% * 0.1037% (0.12 0.02 0.02) = 0.005% HA ASP- 55 - QD LYS+ 69 15.33 +/- 1.51 0.604% * 0.0562% (0.07 0.02 0.02) = 0.001% HA SER 95 - QD LYS+ 69 26.91 +/- 6.68 0.312% * 0.0629% (0.07 0.02 0.02) = 0.001% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 2405 (2.92, 2.63, 40.25 ppm): 11 chemical-shift based assignments, quality = 0.754, support = 4.22, residual support = 65.5: O T HB2 ASP- 70 - HB3 ASP- 70 1.75 +/- 0.00 95.747% * 91.0686% (0.75 10.0 10.00 4.23 65.52) = 99.899% kept T HB2 ASP- 63 - HB3 ASP- 70 8.89 +/- 2.10 1.215% * 6.8412% (0.75 1.0 10.00 0.15 0.02) = 0.095% T HB2 ASP- 30 - HB3 ASP- 70 11.35 +/- 1.18 0.386% * 0.9107% (0.75 1.0 10.00 0.02 0.02) = 0.004% HD3 ARG+ 74 - HB3 ASP- 70 11.61 +/- 2.53 0.558% * 0.0817% (0.68 1.0 1.00 0.02 0.02) = 0.001% T HB3 PHE 16 - HB3 ASP- 70 27.19 +/- 3.89 0.049% * 0.8927% (0.74 1.0 10.00 0.02 0.02) = 0.000% HE3 LYS+ 58 - HB3 ASP- 70 9.07 +/- 2.80 1.381% * 0.0281% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 54 - HB3 ASP- 70 16.42 +/- 2.07 0.134% * 0.0552% (0.46 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 33 - HB3 ASP- 70 16.65 +/- 1.17 0.119% * 0.0516% (0.43 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 33 - HB3 ASP- 70 16.96 +/- 1.23 0.112% * 0.0281% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB2 PHE 51 - HB3 ASP- 70 14.16 +/- 1.51 0.204% * 0.0141% (0.12 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 33 - HB3 ASP- 70 17.98 +/- 1.44 0.095% * 0.0281% (0.23 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 2406 (4.39, 2.92, 40.25 ppm): 32 chemical-shift based assignments, quality = 0.752, support = 3.52, residual support = 65.0: O T HA ASP- 70 - HB2 ASP- 70 2.89 +/- 0.15 58.673% * 68.3255% (0.75 10.0 10.00 3.54 65.52) = 99.251% kept T HA ASP- 70 - HB2 ASP- 30 12.67 +/- 0.94 0.767% * 23.7587% (0.75 1.0 10.00 0.70 0.02) = 0.451% kept T HA ASP- 70 - HB2 ASP- 63 10.61 +/- 1.62 1.376% * 5.1327% (0.75 1.0 10.00 0.15 0.02) = 0.175% kept T HA LYS+ 58 - HB2 ASP- 63 9.07 +/- 2.81 3.784% * 0.4972% (0.55 1.0 10.00 0.02 0.02) = 0.047% T HA LYS+ 58 - HB2 ASP- 70 9.45 +/- 3.09 3.039% * 0.4972% (0.55 1.0 10.00 0.02 0.02) = 0.037% HA1 GLY 59 - HB2 ASP- 63 6.67 +/- 2.70 15.469% * 0.0388% (0.43 1.0 1.00 0.02 0.02) = 0.015% T HA LYS+ 58 - HB2 ASP- 30 14.05 +/- 2.58 0.735% * 0.4972% (0.55 1.0 10.00 0.02 0.02) = 0.009% HA1 GLY 59 - HB2 ASP- 70 9.63 +/- 2.83 4.161% * 0.0388% (0.43 1.0 1.00 0.02 0.02) = 0.004% HA1 GLY 59 - HB2 ASP- 30 10.66 +/- 2.96 2.218% * 0.0388% (0.43 1.0 1.00 0.02 0.11) = 0.002% HA VAL 4 - HB2 ASP- 30 8.70 +/- 1.48 2.845% * 0.0257% (0.28 1.0 1.00 0.02 0.02) = 0.002% T HA LYS+ 58 - HB3 PHE 16 21.26 +/- 3.54 0.232% * 0.1266% (0.14 1.0 10.00 0.02 0.02) = 0.001% HA ARG+ 110 - HB2 ASP- 63 40.95 +/-14.25 0.431% * 0.0594% (0.65 1.0 1.00 0.02 0.02) = 0.001% HA ARG+ 110 - HB2 ASP- 70 43.35 +/-15.69 0.425% * 0.0594% (0.65 1.0 1.00 0.02 0.02) = 0.001% HA GLN 56 - HB2 ASP- 63 14.49 +/- 2.51 0.605% * 0.0415% (0.46 1.0 1.00 0.02 0.02) = 0.001% HA GLN 56 - HB2 ASP- 70 14.80 +/- 2.53 0.549% * 0.0415% (0.46 1.0 1.00 0.02 0.02) = 0.001% HA VAL 4 - HB2 ASP- 70 12.19 +/- 0.66 0.811% * 0.0257% (0.28 1.0 1.00 0.02 0.02) = 0.001% T HA ASP- 70 - HB3 PHE 16 26.29 +/- 3.65 0.108% * 0.1740% (0.19 1.0 10.00 0.02 0.02) = 0.000% T HA SER 113 - HB2 ASP- 63 49.23 +/-16.04 0.134% * 0.1199% (0.13 1.0 10.00 0.02 0.02) = 0.000% T HA SER 113 - HB2 ASP- 30 49.12 +/-17.03 0.102% * 0.1199% (0.13 1.0 10.00 0.02 0.02) = 0.000% T HA SER 113 - HB2 ASP- 70 51.50 +/-17.15 0.100% * 0.1199% (0.13 1.0 10.00 0.02 0.02) = 0.000% HA GLN 56 - HB2 ASP- 30 18.62 +/- 1.55 0.240% * 0.0415% (0.46 1.0 1.00 0.02 0.02) = 0.000% HB THR 42 - HB2 ASP- 30 14.65 +/- 1.50 0.500% * 0.0190% (0.21 1.0 1.00 0.02 0.02) = 0.000% HA VAL 4 - HB2 ASP- 63 16.15 +/- 1.13 0.345% * 0.0257% (0.28 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 110 - HB2 ASP- 30 40.95 +/-15.17 0.110% * 0.0594% (0.65 1.0 1.00 0.02 0.02) = 0.000% HB THR 42 - HB2 ASP- 63 16.97 +/- 1.57 0.316% * 0.0190% (0.21 1.0 1.00 0.02 0.02) = 0.000% HA GLN 56 - HB3 PHE 16 17.96 +/- 4.02 0.560% * 0.0106% (0.12 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 59 - HB3 PHE 16 20.74 +/- 3.54 0.511% * 0.0099% (0.11 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 110 - HB3 PHE 16 40.21 +/-13.70 0.308% * 0.0151% (0.17 1.0 1.00 0.02 0.02) = 0.000% T HA SER 113 - HB3 PHE 16 47.95 +/-15.20 0.097% * 0.0305% (0.03 1.0 10.00 0.02 0.02) = 0.000% HB THR 42 - HB2 ASP- 70 22.81 +/- 1.51 0.129% * 0.0190% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB THR 42 - HB3 PHE 16 21.33 +/- 2.26 0.190% * 0.0048% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA VAL 4 - HB3 PHE 16 22.47 +/- 1.19 0.128% * 0.0065% (0.07 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 2407 (2.63, 2.92, 40.25 ppm): 32 chemical-shift based assignments, quality = 0.753, support = 4.22, residual support = 65.3: O T HB3 ASP- 70 - HB2 ASP- 70 1.75 +/- 0.00 83.297% * 85.1254% (0.75 10.0 10.00 4.23 65.52) = 99.452% kept QB ASN 29 - HB2 ASP- 30 5.04 +/- 0.59 4.271% * 5.4796% (0.26 1.0 1.00 3.77 33.22) = 0.328% kept HE2 LYS+ 32 - HB2 ASP- 30 7.58 +/- 1.52 2.124% * 6.5797% (0.75 1.0 1.00 1.56 19.11) = 0.196% kept T HB3 ASP- 70 - HB2 ASP- 63 8.89 +/- 2.10 1.057% * 0.8513% (0.75 1.0 10.00 0.02 0.02) = 0.013% HE2 LYS+ 32 - HB2 ASP- 63 9.60 +/- 2.88 4.668% * 0.0844% (0.75 1.0 1.00 0.02 0.20) = 0.006% T HB3 ASP- 70 - HB2 ASP- 30 11.35 +/- 1.18 0.336% * 0.8513% (0.75 1.0 10.00 0.02 0.02) = 0.004% QB ASN 29 - HB2 ASP- 63 7.16 +/- 0.78 1.432% * 0.0290% (0.26 1.0 1.00 0.02 0.27) = 0.001% QB ASN 29 - HB2 ASP- 70 10.69 +/- 1.49 0.642% * 0.0290% (0.26 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 32 - HB2 ASP- 70 14.66 +/- 2.14 0.181% * 0.0844% (0.75 1.0 1.00 0.02 0.02) = 0.000% T HB3 ASP- 70 - HB3 PHE 16 27.19 +/- 3.89 0.043% * 0.2168% (0.19 1.0 10.00 0.02 0.02) = 0.000% QB MET 102 - HB2 ASP- 63 24.96 +/- 6.63 0.057% * 0.0849% (0.75 1.0 1.00 0.02 0.02) = 0.000% QB MET 102 - HB2 ASP- 30 26.04 +/- 7.80 0.057% * 0.0849% (0.75 1.0 1.00 0.02 0.02) = 0.000% QB ASP- 105 - HB2 ASP- 63 27.41 +/- 8.66 0.121% * 0.0382% (0.34 1.0 1.00 0.02 0.02) = 0.000% QB ASP- 105 - HB2 ASP- 70 29.90 +/-10.21 0.114% * 0.0382% (0.34 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 32 - HB3 PHE 16 22.66 +/- 3.79 0.191% * 0.0215% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 6 - HB2 ASP- 30 15.17 +/- 1.61 0.144% * 0.0237% (0.21 1.0 1.00 0.02 0.02) = 0.000% QB MET 102 - HB2 ASP- 70 28.06 +/- 7.52 0.035% * 0.0849% (0.75 1.0 1.00 0.02 0.02) = 0.000% QE LYS+ 99 - HB2 ASP- 63 22.96 +/- 7.41 0.111% * 0.0263% (0.23 1.0 1.00 0.02 0.02) = 0.000% QE LYS+ 99 - HB2 ASP- 30 24.33 +/- 8.03 0.088% * 0.0263% (0.23 1.0 1.00 0.02 0.02) = 0.000% QB ASP- 105 - HB2 ASP- 30 27.84 +/- 9.86 0.060% * 0.0382% (0.34 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 6 - HB2 ASP- 70 17.99 +/- 0.77 0.079% * 0.0237% (0.21 1.0 1.00 0.02 0.02) = 0.000% QB ASN 29 - HB3 PHE 16 23.54 +/- 3.91 0.245% * 0.0074% (0.07 1.0 1.00 0.02 0.02) = 0.000% QB ASP- 112 - HB2 ASP- 63 41.54 +/-13.46 0.062% * 0.0237% (0.21 1.0 1.00 0.02 0.02) = 0.000% QE LYS+ 99 - HB2 ASP- 70 26.19 +/- 7.61 0.049% * 0.0263% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 6 - HB2 ASP- 63 20.77 +/- 1.66 0.053% * 0.0237% (0.21 1.0 1.00 0.02 0.02) = 0.000% QB MET 102 - HB3 PHE 16 24.55 +/- 6.43 0.058% * 0.0216% (0.19 1.0 1.00 0.02 0.02) = 0.000% QB ASP- 112 - HB2 ASP- 70 43.67 +/-14.46 0.051% * 0.0237% (0.21 1.0 1.00 0.02 0.02) = 0.000% QE LYS+ 99 - HB3 PHE 16 22.38 +/- 6.30 0.109% * 0.0067% (0.06 1.0 1.00 0.02 0.02) = 0.000% QB ASP- 112 - HB2 ASP- 30 41.56 +/-14.19 0.030% * 0.0237% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 6 - HB3 PHE 16 16.40 +/- 1.76 0.113% * 0.0060% (0.05 1.0 1.00 0.02 0.02) = 0.000% QB ASP- 105 - HB3 PHE 16 27.65 +/- 7.17 0.050% * 0.0097% (0.09 1.0 1.00 0.02 0.02) = 0.000% QB ASP- 112 - HB3 PHE 16 40.34 +/-13.44 0.071% * 0.0060% (0.05 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 2408 (2.92, 4.39, 57.08 ppm): 12 chemical-shift based assignments, quality = 0.733, support = 3.52, residual support = 65.0: O T HB2 ASP- 70 - HA ASP- 70 2.89 +/- 0.15 74.469% * 69.2995% (0.73 10.0 10.00 3.54 65.52) = 99.276% kept T HB2 ASP- 30 - HA ASP- 70 12.67 +/- 0.94 0.971% * 24.0974% (0.73 1.0 10.00 0.70 0.02) = 0.450% kept T HB2 ASP- 63 - HA ASP- 70 10.61 +/- 1.62 1.722% * 5.2059% (0.73 1.0 10.00 0.15 0.02) = 0.172% kept T HE3 LYS+ 58 - HA ASP- 70 7.91 +/- 3.15 14.786% * 0.3219% (0.34 1.0 10.00 0.02 0.02) = 0.092% HD3 ARG+ 74 - HA ASP- 70 9.58 +/- 2.70 4.588% * 0.0549% (0.58 1.0 1.00 0.02 0.02) = 0.005% T HB3 TYR 107 - HA ASP- 70 38.05 +/-14.04 0.636% * 0.1599% (0.17 1.0 10.00 0.02 0.02) = 0.002% T HB3 PHE 16 - HA ASP- 70 26.29 +/- 3.65 0.136% * 0.7165% (0.76 1.0 10.00 0.02 0.02) = 0.002% HB2 ASP- 54 - HA ASP- 70 14.42 +/- 2.20 0.742% * 0.0322% (0.34 1.0 1.00 0.02 0.02) = 0.000% HB2 PHE 51 - HA ASP- 70 12.94 +/- 1.95 1.035% * 0.0179% (0.19 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 33 - HA ASP- 70 18.33 +/- 1.08 0.315% * 0.0322% (0.34 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 33 - HA ASP- 70 17.97 +/- 1.02 0.334% * 0.0295% (0.31 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 33 - HA ASP- 70 19.30 +/- 1.36 0.266% * 0.0322% (0.34 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 2409 (2.63, 4.39, 57.08 ppm): 8 chemical-shift based assignments, quality = 0.76, support = 3.31, residual support = 65.5: O T HB3 ASP- 70 - HA ASP- 70 2.81 +/- 0.20 95.919% * 99.6370% (0.76 10.0 10.00 3.31 65.52) = 99.998% kept QB ASP- 105 - HA ASP- 70 30.19 +/-10.89 1.210% * 0.0447% (0.34 1.0 1.00 0.02 0.02) = 0.001% HE2 LYS+ 32 - HA ASP- 70 16.23 +/- 1.62 0.539% * 0.0988% (0.75 1.0 1.00 0.02 0.02) = 0.001% QB ASN 29 - HA ASP- 70 12.59 +/- 1.09 1.199% * 0.0340% (0.26 1.0 1.00 0.02 0.02) = 0.000% QB MET 102 - HA ASP- 70 28.33 +/- 8.04 0.192% * 0.0994% (0.76 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 6 - HA ASP- 70 17.17 +/- 1.22 0.471% * 0.0277% (0.21 1.0 1.00 0.02 0.02) = 0.000% QE LYS+ 99 - HA ASP- 70 26.43 +/- 7.75 0.260% * 0.0308% (0.23 1.0 1.00 0.02 0.02) = 0.000% QB ASP- 112 - HA ASP- 70 44.07 +/-14.79 0.210% * 0.0277% (0.21 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 2410 (2.50, 4.39, 57.08 ppm): 4 chemical-shift based assignments, quality = 0.721, support = 0.02, residual support = 0.02: HB3 ASP- 63 - HA ASP- 70 10.27 +/- 0.97 56.922% * 38.9193% (0.75 0.02 0.02) = 63.955% kept HB3 ASP- 30 - HA ASP- 70 13.37 +/- 0.96 28.155% * 37.8952% (0.73 0.02 0.02) = 30.801% kept QB MET 96 - HA ASP- 70 26.11 +/- 6.33 9.858% * 13.3942% (0.26 0.02 0.02) = 3.812% kept QB ASP- 15 - HA ASP- 70 24.51 +/- 3.29 5.064% * 9.7913% (0.19 0.02 0.02) = 1.431% kept Distance limit 3.49 A violated in 20 structures by 6.30 A, eliminated. Peak unassigned. Peak 2413 (8.45, 1.88, 33.45 ppm): 6 chemical-shift based assignments, quality = 0.314, support = 6.24, residual support = 50.8: O HN LYS+ 69 - HB2 LYS+ 69 2.21 +/- 0.19 97.840% * 99.1986% (0.31 10.0 6.24 50.76) = 99.996% kept HN GLU- 89 - HB VAL 39 14.92 +/- 4.93 1.103% * 0.1638% (0.52 1.0 0.02 0.02) = 0.002% HN ASP- 15 - HB VAL 39 16.47 +/- 5.36 0.744% * 0.2337% (0.74 1.0 0.02 0.02) = 0.002% HN LYS+ 69 - HB VAL 39 19.02 +/- 2.02 0.195% * 0.2385% (0.76 1.0 0.02 0.02) = 0.000% HN ASP- 15 - HB2 LYS+ 69 26.80 +/- 2.45 0.066% * 0.0972% (0.31 1.0 0.02 0.02) = 0.000% HN GLU- 89 - HB2 LYS+ 69 28.53 +/- 2.35 0.053% * 0.0681% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 2414 (8.25, 1.55, 33.45 ppm): 5 chemical-shift based assignments, quality = 0.35, support = 5.96, residual support = 55.1: HN ASP- 70 - HB3 LYS+ 69 4.06 +/- 0.15 94.218% * 98.7680% (0.35 5.96 55.08) = 99.976% kept HN ASP- 52 - HB3 LYS+ 69 11.88 +/- 1.79 4.701% * 0.4103% (0.43 0.02 0.02) = 0.021% HN THR 111 - HB3 LYS+ 69 45.89 +/-16.01 0.447% * 0.3149% (0.33 0.02 0.02) = 0.002% HN ASP- 90 - HB3 LYS+ 69 28.43 +/- 2.13 0.293% * 0.4103% (0.43 0.02 0.02) = 0.001% HN ASP- 93 - HB3 LYS+ 69 29.11 +/- 4.38 0.340% * 0.0966% (0.10 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 2415 (8.44, 1.55, 33.45 ppm): 5 chemical-shift based assignments, quality = 0.296, support = 6.08, residual support = 50.8: O HN LYS+ 69 - HB3 LYS+ 69 2.93 +/- 0.31 99.384% * 99.6956% (0.30 10.0 6.08 50.76) = 100.000% kept HN ASP- 15 - HB3 LYS+ 69 26.97 +/- 2.45 0.154% * 0.1178% (0.35 1.0 0.02 0.02) = 0.000% HN ALA 13 - HB3 LYS+ 69 26.13 +/- 1.78 0.169% * 0.0811% (0.24 1.0 0.02 0.02) = 0.000% HN SER 95 - HB3 LYS+ 69 29.55 +/- 6.62 0.176% * 0.0750% (0.22 1.0 0.02 0.02) = 0.000% HN GLU- 89 - HB3 LYS+ 69 29.02 +/- 2.50 0.117% * 0.0305% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 2416 (8.44, 4.34, 59.66 ppm): 10 chemical-shift based assignments, quality = 0.516, support = 5.26, residual support = 40.4: O HN LYS+ 69 - HA LYS+ 69 2.75 +/- 0.04 45.610% * 80.3639% (0.62 10.0 5.93 50.76) = 78.092% kept O HN SER 95 - HA SER 95 2.60 +/- 0.30 53.239% * 19.3135% (0.15 10.0 2.90 3.52) = 21.907% kept HN ASP- 15 - HA SER 95 20.24 +/- 4.80 0.336% * 0.0446% (0.34 1.0 0.02 0.02) = 0.000% HN ASP- 15 - HA LYS+ 69 25.44 +/- 2.66 0.069% * 0.0912% (0.70 1.0 0.02 0.02) = 0.000% HN LYS+ 69 - HA SER 95 28.17 +/- 6.78 0.113% * 0.0393% (0.30 1.0 0.02 0.02) = 0.000% HN SER 95 - HA LYS+ 69 28.40 +/- 6.64 0.096% * 0.0395% (0.30 1.0 0.02 0.02) = 0.000% HN ALA 13 - HA SER 95 19.21 +/- 2.73 0.178% * 0.0212% (0.16 1.0 0.02 0.02) = 0.000% HN GLU- 89 - HA SER 95 16.72 +/- 2.26 0.244% * 0.0143% (0.11 1.0 0.02 0.02) = 0.000% HN ALA 13 - HA LYS+ 69 24.72 +/- 2.07 0.066% * 0.0432% (0.33 1.0 0.02 0.02) = 0.000% HN GLU- 89 - HA LYS+ 69 27.68 +/- 2.74 0.049% * 0.0292% (0.23 1.0 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 2417 (8.45, 1.56, 29.90 ppm): 3 chemical-shift based assignments, quality = 0.296, support = 6.21, residual support = 50.8: HN LYS+ 69 - QD LYS+ 69 3.39 +/- 0.65 99.407% * 99.4656% (0.30 6.21 50.76) = 99.998% kept HN ASP- 15 - QD LYS+ 69 25.07 +/- 2.39 0.316% * 0.3142% (0.29 0.02 0.02) = 0.001% HN GLU- 89 - QD LYS+ 69 26.34 +/- 2.15 0.277% * 0.2202% (0.20 0.02 0.02) = 0.001% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 2418 (8.24, 1.56, 29.90 ppm): 6 chemical-shift based assignments, quality = 0.133, support = 6.59, residual support = 55.1: HN ASP- 70 - QD LYS+ 69 2.19 +/- 0.43 98.148% * 97.8202% (0.13 6.59 55.08) = 99.989% kept HN ASP- 52 - QD LYS+ 69 11.13 +/- 1.48 1.421% * 0.6486% (0.29 0.02 0.02) = 0.010% HN THR 111 - QD LYS+ 69 40.66 +/-14.60 0.124% * 0.6386% (0.29 0.02 0.02) = 0.001% HN ASP- 90 - QD LYS+ 69 25.78 +/- 2.15 0.091% * 0.4546% (0.20 0.02 0.02) = 0.000% HN ASP- 93 - QD LYS+ 69 26.22 +/- 4.55 0.090% * 0.3221% (0.14 0.02 0.02) = 0.000% HN ARG+ 115 - QD LYS+ 69 49.72 +/-16.56 0.126% * 0.1159% (0.05 0.02 0.02) = 0.000% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 2419 (8.24, 4.39, 57.08 ppm): 6 chemical-shift based assignments, quality = 0.341, support = 5.27, residual support = 65.5: O HN ASP- 70 - HA ASP- 70 2.89 +/- 0.02 94.769% * 99.2706% (0.34 10.0 5.27 65.52) = 99.988% kept HN ASP- 52 - HA ASP- 70 9.95 +/- 2.28 4.420% * 0.2170% (0.75 1.0 0.02 0.02) = 0.010% HN THR 111 - HA ASP- 70 45.42 +/-16.37 0.439% * 0.2137% (0.73 1.0 0.02 0.02) = 0.001% HN ASP- 90 - HA ASP- 70 27.74 +/- 3.36 0.128% * 0.1521% (0.52 1.0 0.02 0.02) = 0.000% HN ASP- 93 - HA ASP- 70 28.07 +/- 5.74 0.180% * 0.1078% (0.37 1.0 0.02 0.02) = 0.000% HN ARG+ 115 - HA ASP- 70 55.73 +/-18.23 0.064% * 0.0388% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 2420 (8.07, 4.39, 57.08 ppm): 8 chemical-shift based assignments, quality = 0.235, support = 7.08, residual support = 75.3: O HN LEU 71 - HA ASP- 70 3.51 +/- 0.07 91.279% * 97.6136% (0.23 10.0 7.08 75.38) = 99.951% kept HN ASP- 30 - HA ASP- 70 12.27 +/- 0.73 2.250% * 1.4425% (0.76 1.0 0.09 0.02) = 0.036% HN ASP- 54 - HA ASP- 70 12.47 +/- 2.15 2.678% * 0.2642% (0.64 1.0 0.02 0.02) = 0.008% HN LEU 35 - HA ASP- 70 16.07 +/- 1.29 1.030% * 0.2046% (0.49 1.0 0.02 0.02) = 0.002% HN THR 106 - HA ASP- 70 35.59 +/-12.79 2.051% * 0.0488% (0.12 1.0 0.02 0.02) = 0.001% HN PHE 91 - HA ASP- 70 27.03 +/- 4.08 0.263% * 0.2297% (0.55 1.0 0.02 0.02) = 0.001% HN VAL 114 - HA ASP- 70 53.56 +/-17.68 0.159% * 0.1539% (0.37 1.0 0.02 0.02) = 0.000% HN LYS+ 92 - HA ASP- 70 28.22 +/- 5.31 0.289% * 0.0428% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 2421 (8.08, 2.63, 40.25 ppm): 8 chemical-shift based assignments, quality = 0.399, support = 7.51, residual support = 74.9: HN LEU 71 - HB3 ASP- 70 3.49 +/- 0.42 89.570% * 85.6164% (0.40 7.56 75.38) = 99.325% kept HN ASP- 30 - HB3 ASP- 70 10.68 +/- 1.00 3.834% * 13.2643% (0.70 0.67 0.02) = 0.659% kept HN ASP- 54 - HB3 ASP- 70 14.35 +/- 1.95 1.785% * 0.4220% (0.74 0.02 0.02) = 0.010% HN LEU 35 - HB3 ASP- 70 15.31 +/- 1.36 1.267% * 0.1770% (0.31 0.02 0.02) = 0.003% HN THR 2 - HB3 ASP- 70 14.09 +/- 2.97 2.252% * 0.0583% (0.10 0.02 0.02) = 0.002% HN THR 106 - HB3 ASP- 70 35.42 +/-12.13 0.815% * 0.1329% (0.23 0.02 0.02) = 0.001% HN PHE 91 - HB3 ASP- 70 27.11 +/- 3.97 0.270% * 0.2095% (0.37 0.02 0.02) = 0.001% HN VAL 114 - HB3 ASP- 70 53.21 +/-17.53 0.207% * 0.1197% (0.21 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 2422 (8.27, 2.63, 40.25 ppm): 5 chemical-shift based assignments, quality = 0.577, support = 5.88, residual support = 65.5: O HN ASP- 70 - HB3 ASP- 70 2.83 +/- 0.26 96.788% * 99.7420% (0.58 10.0 5.88 65.52) = 99.998% kept HN ASP- 55 - HB3 ASP- 70 15.01 +/- 1.81 0.792% * 0.0897% (0.52 1.0 0.02 0.02) = 0.001% HN ASP- 52 - HB3 ASP- 70 11.43 +/- 1.85 2.127% * 0.0258% (0.15 1.0 0.02 0.02) = 0.001% HN SER 103 - HB3 ASP- 70 31.72 +/- 8.83 0.164% * 0.0739% (0.43 1.0 0.02 0.02) = 0.000% HN ASP- 90 - HB3 ASP- 70 27.79 +/- 3.20 0.130% * 0.0687% (0.40 1.0 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 2423 (8.69, 2.63, 40.25 ppm): 3 chemical-shift based assignments, quality = 0.748, support = 3.0, residual support = 50.7: HN SER 67 - HB3 ASP- 70 3.38 +/- 0.50 99.054% * 99.3390% (0.75 3.00 50.75) = 99.996% kept HN ALA 81 - HB3 ASP- 70 19.86 +/- 1.40 0.611% * 0.5579% (0.63 0.02 0.02) = 0.003% HN VAL 84 - HB3 ASP- 70 24.25 +/- 1.39 0.335% * 0.1031% (0.12 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.02 A, kept. Peak 2424 (8.69, 2.91, 40.25 ppm): 8 chemical-shift based assignments, quality = 0.689, support = 8.15, residual support = 50.0: HN SER 67 - HB2 ASP- 70 3.09 +/- 0.66 79.067% * 87.3233% (0.69 8.26 50.75) = 98.442% kept HN SER 67 - HB2 ASP- 63 8.07 +/- 1.64 9.140% * 11.7191% (0.69 1.11 0.02) = 1.527% kept HN SER 67 - HB2 ASP- 30 8.31 +/- 1.43 7.517% * 0.2115% (0.69 0.02 0.52) = 0.023% HN ALA 81 - HB2 ASP- 30 15.97 +/- 1.57 0.821% * 0.2148% (0.70 0.02 0.02) = 0.003% HN ALA 81 - HB2 ASP- 63 16.27 +/- 2.15 0.749% * 0.2148% (0.70 0.02 0.02) = 0.002% HN ALA 81 - HB3 PHE 16 11.73 +/- 1.18 2.031% * 0.0512% (0.17 0.02 0.02) = 0.001% HN ALA 81 - HB2 ASP- 70 19.79 +/- 1.29 0.406% * 0.2148% (0.70 0.02 0.02) = 0.001% HN SER 67 - HB3 PHE 16 26.10 +/- 3.53 0.270% * 0.0504% (0.16 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.01 A, kept. Peak 2425 (8.08, 4.25, 55.78 ppm): 27 chemical-shift based assignments, quality = 0.194, support = 7.16, residual support = 187.1: O HN LEU 71 - HA LEU 71 2.88 +/- 0.04 39.768% * 67.6969% (0.23 10.0 6.73 181.03) = 73.613% kept O HN LEU 35 - HA LEU 35 2.82 +/- 0.07 42.319% * 21.8705% (0.08 10.0 8.65 212.55) = 25.308% kept HN ASP- 30 - HA LEU 35 9.58 +/- 1.39 3.253% * 6.5086% (0.25 1.0 1.82 1.41) = 0.579% kept HN ASP- 30 - HA MET 26 7.12 +/- 1.00 5.859% * 3.0520% (0.20 1.0 1.07 0.02) = 0.489% kept HN ASP- 54 - HA LEU 71 11.20 +/- 2.34 1.217% * 0.0868% (0.30 1.0 0.02 0.02) = 0.003% HN LEU 71 - HA MET 26 8.59 +/- 0.55 1.564% * 0.0600% (0.21 1.0 0.02 0.02) = 0.003% HN ASP- 30 - HA LEU 71 10.28 +/- 0.99 0.993% * 0.0643% (0.22 1.0 0.02 0.11) = 0.002% HN LEU 71 - HA LEU 35 13.85 +/- 1.52 0.446% * 0.0751% (0.26 1.0 0.02 0.02) = 0.001% HN ASP- 54 - HA LEU 35 16.45 +/- 1.48 0.242% * 0.0963% (0.33 1.0 0.02 0.02) = 0.001% HN THR 2 - HA MET 26 10.46 +/- 1.30 1.064% * 0.0218% (0.08 1.0 0.02 0.02) = 0.001% HN ASP- 54 - HA MET 26 18.38 +/- 2.01 0.180% * 0.0769% (0.27 1.0 0.02 0.02) = 0.000% HN LEU 35 - HA MET 26 12.36 +/- 2.01 0.747% * 0.0175% (0.06 1.0 0.02 0.02) = 0.000% HN LEU 35 - HA LEU 71 13.02 +/- 1.85 0.652% * 0.0197% (0.07 1.0 0.02 0.02) = 0.000% HN PHE 91 - HA LEU 35 16.51 +/- 4.03 0.433% * 0.0273% (0.09 1.0 0.02 0.02) = 0.000% HN THR 106 - HA LEU 71 33.76 +/-11.25 0.221% * 0.0466% (0.16 1.0 0.02 0.02) = 0.000% HN THR 2 - HA LEU 71 15.94 +/- 2.64 0.313% * 0.0246% (0.09 1.0 0.02 0.02) = 0.000% HN THR 106 - HA LEU 35 31.15 +/-10.16 0.088% * 0.0517% (0.18 1.0 0.02 0.02) = 0.000% HN THR 106 - HA MET 26 35.21 +/-12.77 0.110% * 0.0413% (0.14 1.0 0.02 0.02) = 0.000% HN THR 2 - HA LEU 35 20.36 +/- 1.77 0.120% * 0.0273% (0.09 1.0 0.02 0.02) = 0.000% HN PHE 91 - HA LEU 71 23.46 +/- 4.27 0.109% * 0.0246% (0.09 1.0 0.02 0.02) = 0.000% HN LYS+ 119 - HA LEU 35 62.24 +/-18.21 0.073% * 0.0194% (0.07 1.0 0.02 0.02) = 0.000% HN PHE 91 - HA MET 26 27.40 +/- 2.73 0.051% * 0.0218% (0.08 1.0 0.02 0.02) = 0.000% HN VAL 114 - HA LEU 35 49.48 +/-15.99 0.050% * 0.0133% (0.05 1.0 0.02 0.02) = 0.000% HN VAL 114 - HA LEU 71 52.02 +/-17.00 0.045% * 0.0120% (0.04 1.0 0.02 0.02) = 0.000% HN LYS+ 119 - HA MET 26 65.43 +/-19.71 0.032% * 0.0155% (0.05 1.0 0.02 0.02) = 0.000% HN VAL 114 - HA MET 26 52.78 +/-17.81 0.034% * 0.0106% (0.04 1.0 0.02 0.02) = 0.000% HN LYS+ 119 - HA LEU 71 64.63 +/-18.82 0.016% * 0.0175% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 2426 (8.08, 1.94, 42.84 ppm): 9 chemical-shift based assignments, quality = 0.73, support = 7.18, residual support = 180.7: O HN LEU 71 - HB2 LEU 71 3.02 +/- 0.55 84.720% * 97.1923% (0.73 10.0 7.19 181.03) = 99.824% kept HN ASP- 30 - HB2 LEU 71 8.39 +/- 0.91 5.590% * 2.4747% (0.69 1.0 0.54 0.11) = 0.168% kept HN ASP- 54 - HB2 LEU 71 11.20 +/- 2.14 4.039% * 0.1247% (0.94 1.0 0.02 0.02) = 0.006% HN LEU 35 - HB2 LEU 71 10.79 +/- 1.68 4.061% * 0.0283% (0.21 1.0 0.02 0.02) = 0.001% HN THR 2 - HB2 LEU 71 15.16 +/- 2.06 0.879% * 0.0354% (0.27 1.0 0.02 0.02) = 0.000% HN THR 106 - HB2 LEU 71 33.07 +/-10.92 0.220% * 0.0669% (0.50 1.0 0.02 0.02) = 0.000% HN PHE 91 - HB2 LEU 71 22.10 +/- 3.69 0.401% * 0.0354% (0.27 1.0 0.02 0.02) = 0.000% HN VAL 114 - HB2 LEU 71 51.46 +/-16.61 0.063% * 0.0172% (0.13 1.0 0.02 0.02) = 0.000% HN LYS+ 119 - HB2 LEU 71 64.14 +/-18.58 0.028% * 0.0252% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 2427 (8.08, 1.75, 42.84 ppm): 9 chemical-shift based assignments, quality = 0.73, support = 7.56, residual support = 180.9: O HN LEU 71 - HB3 LEU 71 2.83 +/- 0.67 89.677% * 97.4964% (0.73 10.0 7.57 181.03) = 99.904% kept HN ASP- 30 - HB3 LEU 71 8.57 +/- 1.30 3.650% * 2.1695% (0.69 1.0 0.47 0.11) = 0.090% HN ASP- 54 - HB3 LEU 71 11.64 +/- 2.09 2.712% * 0.1250% (0.94 1.0 0.02 0.02) = 0.004% HN LEU 35 - HB3 LEU 71 11.34 +/- 1.70 1.873% * 0.0284% (0.21 1.0 0.02 0.02) = 0.001% HN THR 106 - HB3 LEU 71 32.96 +/-10.84 0.690% * 0.0671% (0.50 1.0 0.02 0.02) = 0.001% HN THR 2 - HB3 LEU 71 15.15 +/- 2.42 0.838% * 0.0355% (0.27 1.0 0.02 0.02) = 0.000% HN PHE 91 - HB3 LEU 71 22.52 +/- 3.74 0.360% * 0.0355% (0.27 1.0 0.02 0.02) = 0.000% HN VAL 114 - HB3 LEU 71 51.29 +/-16.68 0.151% * 0.0173% (0.13 1.0 0.02 0.02) = 0.000% HN LYS+ 119 - HB3 LEU 71 64.00 +/-18.54 0.049% * 0.0252% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 2428 (7.67, 1.94, 42.84 ppm): 3 chemical-shift based assignments, quality = 0.846, support = 7.92, residual support = 64.3: HN GLY 72 - HB2 LEU 71 3.16 +/- 0.43 73.212% * 89.4357% (0.86 8.03 65.49) = 98.117% kept HN VAL 73 - HB2 LEU 71 4.82 +/- 0.45 24.000% * 4.5350% (0.15 2.37 3.83) = 1.631% kept HN LYS+ 33 - HB2 LEU 71 10.30 +/- 0.93 2.788% * 6.0292% (0.88 0.53 0.02) = 0.252% kept Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 2429 (7.67, 4.25, 55.78 ppm): 9 chemical-shift based assignments, quality = 0.274, support = 6.94, residual support = 64.5: O HN GLY 72 - HA LEU 71 3.57 +/- 0.07 58.955% * 91.3895% (0.27 10.0 7.03 65.49) = 98.241% kept HN LYS+ 33 - HA LEU 35 6.53 +/- 0.27 9.850% * 6.2238% (0.31 1.0 1.19 12.13) = 1.118% kept HN VAL 73 - HA LEU 71 5.81 +/- 0.69 17.175% * 1.9956% (0.05 1.0 2.54 3.83) = 0.625% kept HN GLY 72 - HA MET 26 9.62 +/- 0.90 3.337% * 0.0809% (0.24 1.0 0.02 0.02) = 0.005% HN LYS+ 33 - HA MET 26 10.78 +/- 1.71 3.218% * 0.0833% (0.25 1.0 0.02 0.02) = 0.005% HN LYS+ 33 - HA LEU 71 12.49 +/- 0.94 1.475% * 0.0941% (0.28 1.0 0.02 0.02) = 0.003% HN GLY 72 - HA LEU 35 13.28 +/- 1.46 1.368% * 0.1013% (0.30 1.0 0.02 0.02) = 0.003% HN VAL 73 - HA MET 26 10.77 +/- 1.42 2.897% * 0.0139% (0.04 1.0 0.02 0.02) = 0.001% HN VAL 73 - HA LEU 35 12.48 +/- 1.50 1.724% * 0.0174% (0.05 1.0 0.02 0.02) = 0.001% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 2430 (7.41, 4.25, 55.78 ppm): 12 chemical-shift based assignments, quality = 0.226, support = 7.26, residual support = 174.3: O HN MET 26 - HA MET 26 2.74 +/- 0.20 76.849% * 96.6678% (0.23 10.0 7.28 174.85) = 99.641% kept HN LYS+ 66 - HA LEU 71 6.05 +/- 0.83 9.616% * 2.6996% (0.08 1.0 1.66 31.85) = 0.348% kept HE21 GLN 49 - HA LEU 35 10.81 +/- 2.65 5.187% * 0.0544% (0.13 1.0 0.02 0.02) = 0.004% HN MET 26 - HA LEU 71 9.55 +/- 0.63 1.987% * 0.1092% (0.26 1.0 0.02 0.02) = 0.003% HN MET 26 - HA LEU 35 12.80 +/- 1.48 0.897% * 0.1210% (0.28 1.0 0.02 0.02) = 0.001% HN LYS+ 66 - HA MET 26 8.70 +/- 0.73 2.629% * 0.0289% (0.07 1.0 0.02 0.02) = 0.001% HE21 GLN 49 - HA LEU 71 12.82 +/- 2.72 1.391% * 0.0490% (0.11 1.0 0.02 0.02) = 0.001% HN LYS+ 66 - HA LEU 35 13.95 +/- 1.72 0.789% * 0.0361% (0.08 1.0 0.02 0.02) = 0.000% HZ2 TRP 117 - HA LEU 35 59.44 +/-18.98 0.332% * 0.0705% (0.17 1.0 0.02 0.02) = 0.000% HE21 GLN 49 - HA MET 26 19.28 +/- 1.68 0.241% * 0.0434% (0.10 1.0 0.02 0.02) = 0.000% HZ2 TRP 117 - HA MET 26 62.58 +/-20.09 0.043% * 0.0563% (0.13 1.0 0.02 0.02) = 0.000% HZ2 TRP 117 - HA LEU 71 61.85 +/-19.71 0.038% * 0.0636% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 2431 (7.38, 0.83, 28.28 ppm): 3 chemical-shift based assignments, quality = 0.953, support = 4.93, residual support = 31.8: HN LYS+ 66 - HG LEU 71 3.80 +/- 0.62 97.461% * 99.8236% (0.95 4.93 31.85) = 99.998% kept QE PHE 16 - HG LEU 71 20.21 +/- 2.81 1.637% * 0.0934% (0.22 0.02 0.02) = 0.002% HD22 ASN 12 - HG LEU 71 20.87 +/- 2.48 0.902% * 0.0830% (0.20 0.02 0.02) = 0.001% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 2432 (7.67, 0.83, 28.28 ppm): 3 chemical-shift based assignments, quality = 0.87, support = 7.91, residual support = 62.3: HN GLY 72 - HG LEU 71 4.61 +/- 1.00 66.674% * 79.5060% (0.89 8.20 65.49) = 95.053% kept HN LYS+ 33 - HG LEU 71 9.51 +/- 0.75 10.105% * 15.2488% (0.91 1.53 0.02) = 2.763% kept HN VAL 73 - HG LEU 71 6.75 +/- 0.84 23.222% * 5.2452% (0.15 3.15 3.83) = 2.184% kept Distance limit 5.02 A violated in 0 structures by 0.04 A, kept. Peak 2433 (8.08, 0.83, 28.28 ppm): 9 chemical-shift based assignments, quality = 0.754, support = 7.71, residual support = 177.4: HN LEU 71 - HG LEU 71 3.43 +/- 0.62 77.350% * 89.0898% (0.75 7.85 181.03) = 97.988% kept HN ASP- 30 - HG LEU 71 6.95 +/- 0.90 13.860% * 10.1326% (0.72 0.94 0.11) = 1.997% kept HN ASP- 54 - HG LEU 71 13.41 +/- 2.02 1.863% * 0.2911% (0.97 0.02 0.02) = 0.008% HN LEU 35 - HG LEU 71 10.56 +/- 1.49 4.499% * 0.0661% (0.22 0.02 0.02) = 0.004% HN THR 106 - HG LEU 71 33.07 +/-10.79 0.670% * 0.1562% (0.52 0.02 0.02) = 0.001% HN THR 2 - HG LEU 71 15.50 +/- 1.98 1.114% * 0.0826% (0.27 0.02 0.02) = 0.001% HN PHE 91 - HG LEU 71 22.93 +/- 3.49 0.341% * 0.0826% (0.27 0.02 0.02) = 0.000% HN VAL 114 - HG LEU 71 51.35 +/-16.60 0.184% * 0.0402% (0.13 0.02 0.02) = 0.000% HN LYS+ 119 - HG LEU 71 64.13 +/-18.39 0.119% * 0.0588% (0.20 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.02 A, kept. Peak 2434 (8.30, 0.83, 28.28 ppm): 6 chemical-shift based assignments, quality = 0.37, support = 1.22, residual support = 4.36: HN LEU 28 - HG LEU 71 4.09 +/- 0.48 90.128% * 88.9482% (0.37 1.23 4.37) = 99.791% kept HN ASP- 55 - HG LEU 71 13.67 +/- 1.71 2.847% * 2.0318% (0.52 0.02 0.02) = 0.072% HN VAL 39 - HG LEU 71 15.75 +/- 2.25 2.389% * 1.7313% (0.44 0.02 0.02) = 0.051% HN GLN 56 - HG LEU 71 12.81 +/- 1.80 3.523% * 0.9629% (0.25 0.02 0.02) = 0.042% HN MET 102 - HG LEU 71 28.36 +/- 7.47 0.533% * 3.8276% (0.98 0.02 0.02) = 0.025% HN SER 103 - HG LEU 71 28.86 +/- 7.79 0.580% * 2.4982% (0.64 0.02 0.02) = 0.018% Distance limit 4.19 A violated in 0 structures by 0.13 A, kept. Peak 2435 (8.48, 0.83, 28.28 ppm): 6 chemical-shift based assignments, quality = 0.444, support = 5.3, residual support = 29.4: HN LEU 68 - HG LEU 71 4.44 +/- 0.46 55.916% * 65.8111% (0.48 5.46 33.86) = 81.706% kept HN LYS+ 69 - HG LEU 71 5.87 +/- 0.52 24.770% * 32.4849% (0.27 4.71 9.68) = 17.866% kept HN GLU- 60 - HG LEU 71 7.30 +/- 1.54 17.667% * 1.0742% (0.52 0.08 0.02) = 0.421% kept HN GLU- 89 - HG LEU 71 24.03 +/- 2.48 0.397% * 0.3788% (0.75 0.02 0.02) = 0.003% HN ASN 12 - HG LEU 71 20.34 +/- 1.56 0.639% * 0.1530% (0.30 0.02 0.02) = 0.002% HN ASP- 15 - HG LEU 71 23.61 +/- 3.15 0.612% * 0.0981% (0.20 0.02 0.02) = 0.001% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 2436 (4.66, 1.06, 23.75 ppm): 7 chemical-shift based assignments, quality = 0.982, support = 4.41, residual support = 29.3: HA SER 67 - QD2 LEU 71 3.92 +/- 0.68 52.327% * 75.2260% (0.99 4.82 33.40) = 87.688% kept HA LEU 61 - QD2 LEU 71 6.55 +/- 2.20 23.183% * 22.8892% (0.99 1.47 0.29) = 11.821% kept HA SER 27 - QD2 LEU 71 5.76 +/- 0.59 17.692% * 1.1752% (0.17 0.43 0.02) = 0.463% kept HA ARG+ 47 - QD2 LEU 71 12.23 +/- 1.96 2.344% * 0.2879% (0.91 0.02 0.02) = 0.015% HA MET 18 - QD2 LEU 71 16.84 +/- 2.98 2.720% * 0.1170% (0.37 0.02 0.02) = 0.007% HA PRO 17 - QD2 LEU 71 16.08 +/- 2.55 1.179% * 0.1766% (0.56 0.02 0.02) = 0.005% HA ASP- 15 - QD2 LEU 71 19.27 +/- 2.95 0.553% * 0.1282% (0.41 0.02 0.02) = 0.002% Distance limit 4.27 A violated in 0 structures by 0.01 A, kept. Peak 2437 (7.27, 1.06, 23.75 ppm): 5 chemical-shift based assignments, quality = 0.982, support = 1.97, residual support = 6.74: HN ASP- 63 - QD2 LEU 71 4.99 +/- 1.50 76.574% * 97.2421% (0.98 1.97 6.75) = 99.804% kept HE1 HIS 80 - QD2 LEU 71 13.87 +/- 2.86 12.841% * 0.5597% (0.56 0.02 0.02) = 0.096% QE PHE 91 - QD2 LEU 71 17.14 +/- 4.16 3.663% * 0.9541% (0.95 0.02 0.02) = 0.047% QD PHE 16 - QD2 LEU 71 17.17 +/- 2.80 2.952% * 0.9691% (0.97 0.02 0.02) = 0.038% HN MET 46 - QD2 LEU 71 14.83 +/- 1.41 3.969% * 0.2749% (0.27 0.02 0.02) = 0.015% Distance limit 4.14 A violated in 5 structures by 1.02 A, kept. Peak 2438 (7.38, 1.06, 23.75 ppm): 3 chemical-shift based assignments, quality = 0.951, support = 5.51, residual support = 31.8: HN LYS+ 66 - QD2 LEU 71 3.03 +/- 0.80 96.854% * 99.8422% (0.95 5.51 31.85) = 99.997% kept QE PHE 16 - QD2 LEU 71 17.37 +/- 2.72 1.951% * 0.0836% (0.22 0.02 0.02) = 0.002% HD22 ASN 12 - QD2 LEU 71 17.69 +/- 2.63 1.196% * 0.0743% (0.20 0.02 0.02) = 0.001% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 2439 (7.67, 1.06, 23.75 ppm): 3 chemical-shift based assignments, quality = 0.869, support = 8.37, residual support = 64.3: HN GLY 72 - QD2 LEU 71 4.21 +/- 0.83 67.991% * 94.1378% (0.88 8.48 65.49) = 98.022% kept HN VAL 73 - QD2 LEU 71 6.21 +/- 0.91 22.540% * 5.6336% (0.15 2.95 3.83) = 1.945% kept HN LYS+ 33 - QD2 LEU 71 8.85 +/- 1.03 9.469% * 0.2286% (0.91 0.02 0.02) = 0.033% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 2440 (8.09, 1.06, 23.75 ppm): 7 chemical-shift based assignments, quality = 0.93, support = 8.03, residual support = 180.1: HN LEU 71 - QD2 LEU 71 3.25 +/- 0.64 81.021% * 96.0563% (0.93 8.07 181.03) = 99.490% kept HN ASP- 30 - QD2 LEU 71 6.81 +/- 0.73 11.813% * 3.2851% (0.48 0.54 0.11) = 0.496% kept HN ASP- 54 - QD2 LEU 71 11.13 +/- 1.72 3.040% * 0.2103% (0.82 0.02 0.02) = 0.008% HN THR 106 - QD2 LEU 71 27.69 +/- 8.93 0.911% * 0.1924% (0.75 0.02 0.02) = 0.002% HN THR 2 - QD2 LEU 71 13.94 +/- 2.21 1.387% * 0.1226% (0.48 0.02 0.02) = 0.002% HN GLU- 8 - QD2 LEU 71 13.34 +/- 1.29 1.712% * 0.0388% (0.15 0.02 0.02) = 0.001% HN LYS+ 119 - QD2 LEU 71 53.18 +/-15.80 0.117% * 0.0945% (0.37 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 2441 (8.82, 1.06, 23.75 ppm): 2 chemical-shift based assignments, quality = 0.883, support = 2.29, residual support = 2.41: HN THR 62 - QD2 LEU 71 6.22 +/- 1.67 78.280% * 99.4530% (0.88 2.30 2.42) = 99.848% kept HN ARG+ 78 - QD2 LEU 71 10.75 +/- 1.07 21.720% * 0.5470% (0.56 0.02 0.02) = 0.152% kept Distance limit 4.57 A violated in 9 structures by 1.64 A, kept. Peak 2442 (4.66, 0.83, 28.28 ppm): 7 chemical-shift based assignments, quality = 0.904, support = 4.23, residual support = 26.6: HA SER 67 - HG LEU 71 3.06 +/- 1.06 61.394% * 50.5025% (0.91 1.00 5.20 33.40) = 79.335% kept T HA LEU 61 - HG LEU 71 8.36 +/- 2.30 16.574% * 45.5749% (0.91 10.00 0.47 0.29) = 19.327% kept HA SER 27 - HG LEU 71 5.60 +/- 0.64 14.588% * 3.5235% (0.34 1.00 0.98 0.02) = 1.315% kept HA MET 18 - HG LEU 71 19.24 +/- 3.40 4.325% * 0.1276% (0.60 1.00 0.02 0.02) = 0.014% HA ARG+ 47 - HG LEU 71 14.54 +/- 1.44 1.541% * 0.1528% (0.72 1.00 0.02 0.02) = 0.006% HA PRO 17 - HG LEU 71 18.56 +/- 2.77 1.194% * 0.0718% (0.34 1.00 0.02 0.02) = 0.002% HA ASP- 15 - HG LEU 71 22.75 +/- 3.10 0.385% * 0.0469% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.03 A, kept. Peak 2443 (8.09, 1.76, 26.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2444 (3.86, 1.94, 42.84 ppm): 11 chemical-shift based assignments, quality = 0.56, support = 5.61, residual support = 33.7: HA LEU 68 - HB2 LEU 71 2.98 +/- 1.12 64.338% * 52.0630% (0.54 5.87 33.86) = 84.159% kept HB3 SER 67 - HB2 LEU 71 6.37 +/- 0.72 13.536% * 46.1910% (0.66 4.29 33.40) = 15.708% kept QB SER 95 - HB2 LEU 71 21.60 +/- 7.00 14.339% * 0.3024% (0.92 0.02 0.02) = 0.109% kept HA1 GLY 64 - HB2 LEU 71 8.67 +/- 0.87 4.289% * 0.0871% (0.27 0.02 0.02) = 0.009% HB THR 41 - HB2 LEU 71 18.97 +/- 3.11 0.492% * 0.3024% (0.92 0.02 0.02) = 0.004% HA VAL 39 - HB2 LEU 71 17.70 +/- 2.07 0.486% * 0.2893% (0.88 0.02 0.02) = 0.004% HD2 PRO 17 - HB2 LEU 71 19.86 +/- 3.22 0.491% * 0.1649% (0.50 0.02 0.02) = 0.002% HA LYS+ 33 - HB2 LEU 71 12.65 +/- 1.03 1.300% * 0.0424% (0.13 0.02 0.02) = 0.001% HB3 SER 45 - HB2 LEU 71 21.15 +/- 1.45 0.277% * 0.1774% (0.54 0.02 0.02) = 0.001% HA1 GLY 108 - HB2 LEU 71 37.47 +/-13.56 0.173% * 0.2395% (0.73 0.02 0.02) = 0.001% QB SER 103 - HB2 LEU 71 26.18 +/- 7.19 0.278% * 0.1405% (0.43 0.02 0.02) = 0.001% Distance limit 4.61 A violated in 0 structures by 0.02 A, kept. Peak 2445 (3.87, 1.75, 42.84 ppm): 10 chemical-shift based assignments, quality = 0.927, support = 3.76, residual support = 33.7: HA LEU 68 - HB3 LEU 71 3.35 +/- 1.25 63.145% * 52.8253% (0.92 3.89 33.86) = 81.030% kept HB3 SER 67 - HB3 LEU 71 6.23 +/- 1.38 17.035% * 45.5763% (0.95 3.24 33.40) = 18.861% kept QB SER 95 - HB3 LEU 71 21.76 +/- 6.94 14.260% * 0.2444% (0.83 0.02 0.02) = 0.085% HA1 GLY 108 - HB3 LEU 71 37.32 +/-13.49 1.093% * 0.2811% (0.95 0.02 0.02) = 0.007% HA LYS+ 33 - HB3 LEU 71 13.05 +/- 1.06 1.456% * 0.1371% (0.47 0.02 0.02) = 0.005% HA VAL 39 - HB3 LEU 71 18.23 +/- 2.21 0.628% * 0.2601% (0.88 0.02 0.02) = 0.004% HB THR 41 - HB3 LEU 71 19.47 +/- 3.10 0.531% * 0.2444% (0.83 0.02 0.02) = 0.003% HB3 SER 45 - HB3 LEU 71 21.61 +/- 1.23 0.347% * 0.2719% (0.92 0.02 0.02) = 0.002% HA VAL 38 - HB3 LEU 71 17.25 +/- 2.17 0.661% * 0.1158% (0.39 0.02 0.02) = 0.002% HD2 PRO 17 - HB3 LEU 71 20.46 +/- 3.36 0.843% * 0.0435% (0.15 0.02 0.02) = 0.001% Distance limit 4.83 A violated in 0 structures by 0.11 A, kept. Peak 2446 (3.87, 0.83, 28.28 ppm): 10 chemical-shift based assignments, quality = 0.959, support = 7.51, residual support = 33.8: T HA LEU 68 - HG LEU 71 4.37 +/- 0.80 50.227% * 72.0773% (0.95 10.00 7.60 33.86) = 79.296% kept HB3 SER 67 - HG LEU 71 5.30 +/- 0.89 35.352% * 26.6820% (0.99 1.00 7.16 33.40) = 20.661% kept T HA VAL 39 - HG LEU 71 17.60 +/- 2.55 1.119% * 0.6894% (0.91 10.00 0.02 0.02) = 0.017% HA LYS+ 33 - HG LEU 71 11.91 +/- 0.86 2.551% * 0.2328% (0.48 1.00 0.13 0.02) = 0.013% QB SER 95 - HG LEU 71 22.00 +/- 6.78 6.121% * 0.0648% (0.86 1.00 0.02 0.02) = 0.009% HB THR 41 - HG LEU 71 18.70 +/- 3.23 1.057% * 0.0648% (0.86 1.00 0.02 0.02) = 0.002% HA1 GLY 108 - HG LEU 71 37.45 +/-13.36 0.910% * 0.0745% (0.99 1.00 0.02 0.02) = 0.001% HA VAL 38 - HG LEU 71 16.52 +/- 2.27 1.283% * 0.0307% (0.41 1.00 0.02 0.02) = 0.001% HB3 SER 45 - HG LEU 71 21.05 +/- 1.43 0.466% * 0.0721% (0.95 1.00 0.02 0.02) = 0.001% HD2 PRO 17 - HG LEU 71 21.43 +/- 3.66 0.915% * 0.0115% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.30 A, kept. Peak 2447 (3.87, 1.06, 23.75 ppm): 10 chemical-shift based assignments, quality = 0.964, support = 6.31, residual support = 33.5: HA LEU 68 - QD2 LEU 71 4.60 +/- 0.90 42.670% * 42.5274% (0.95 5.69 33.86) = 53.952% kept HB3 SER 67 - QD2 LEU 71 5.54 +/- 0.71 28.171% * 54.5840% (0.98 7.07 33.40) = 45.717% kept HA LYS+ 33 - QD2 LEU 71 10.71 +/- 1.09 3.880% * 2.0860% (0.48 0.55 0.02) = 0.241% kept QB SER 95 - QD2 LEU 71 18.42 +/- 6.17 10.880% * 0.1342% (0.85 0.02 0.02) = 0.043% HA1 GLY 108 - QD2 LEU 71 31.22 +/-11.19 3.891% * 0.1544% (0.98 0.02 0.02) = 0.018% HA VAL 39 - QD2 LEU 71 15.25 +/- 2.52 2.305% * 0.1429% (0.91 0.02 0.02) = 0.010% HB THR 41 - QD2 LEU 71 16.18 +/- 2.80 2.013% * 0.1342% (0.85 0.02 0.02) = 0.008% HA VAL 38 - QD2 LEU 71 14.42 +/- 2.54 3.142% * 0.0636% (0.41 0.02 0.02) = 0.006% HB3 SER 45 - QD2 LEU 71 17.90 +/- 1.40 0.807% * 0.1494% (0.95 0.02 0.02) = 0.004% HD2 PRO 17 - QD2 LEU 71 18.42 +/- 3.29 2.242% * 0.0239% (0.15 0.02 0.02) = 0.002% Distance limit 4.72 A violated in 0 structures by 0.01 A, kept. Peak 2448 (2.93, 1.06, 23.75 ppm): 14 chemical-shift based assignments, quality = 0.819, support = 4.56, residual support = 50.8: HB2 ASP- 70 - QD2 LEU 71 4.23 +/- 1.18 30.737% * 66.8585% (0.82 5.90 75.38) = 64.322% kept HB2 ASP- 63 - QD2 LEU 71 3.90 +/- 1.71 42.101% * 25.5090% (0.82 2.25 6.75) = 33.615% kept HE3 LYS+ 58 - QD2 LEU 71 6.63 +/- 2.10 10.266% * 6.1912% (0.64 0.71 4.35) = 1.989% kept HB2 ASP- 30 - QD2 LEU 71 7.99 +/- 0.72 3.725% * 0.2267% (0.82 0.02 0.11) = 0.026% HE2 LYS+ 33 - QD2 LEU 71 11.40 +/- 1.35 1.503% * 0.1756% (0.64 0.02 0.02) = 0.008% HB2 PHE 51 - QD2 LEU 71 9.92 +/- 1.18 1.975% * 0.1116% (0.41 0.02 0.02) = 0.007% HD3 ARG+ 74 - QD2 LEU 71 10.88 +/- 1.78 1.380% * 0.1537% (0.56 0.02 0.02) = 0.007% HD3 LYS+ 33 - QD2 LEU 71 12.22 +/- 1.34 1.098% * 0.1756% (0.64 0.02 0.02) = 0.006% HB3 PHE 16 - QD2 LEU 71 20.17 +/- 3.64 0.758% * 0.2506% (0.91 0.02 0.02) = 0.006% HG2 MET 26 - QD2 LEU 71 8.40 +/- 1.06 2.840% * 0.0604% (0.22 0.02 0.02) = 0.005% HE3 LYS+ 33 - QD2 LEU 71 11.04 +/- 1.46 1.746% * 0.0677% (0.25 0.02 0.02) = 0.004% HB2 ASP- 54 - QD2 LEU 71 13.09 +/- 1.89 0.837% * 0.0755% (0.27 0.02 0.02) = 0.002% HB2 ASP- 55 - QD2 LEU 71 13.24 +/- 1.46 0.747% * 0.0419% (0.15 0.02 0.02) = 0.001% HB3 TYR 107 - QD2 LEU 71 29.69 +/-10.27 0.286% * 0.1019% (0.37 0.02 0.02) = 0.001% Distance limit 3.41 A violated in 0 structures by 0.06 A, kept. Peak 2449 (2.50, 1.06, 23.75 ppm): 6 chemical-shift based assignments, quality = 0.855, support = 1.98, residual support = 6.74: HB3 ASP- 63 - QD2 LEU 71 3.46 +/- 1.30 77.544% * 97.9246% (0.85 1.99 6.75) = 99.811% kept HB3 ASP- 30 - QD2 LEU 71 8.55 +/- 0.81 12.801% * 0.9092% (0.79 0.02 0.11) = 0.153% kept HB3 ASP- 54 - QD2 LEU 71 12.55 +/- 2.02 6.665% * 0.2831% (0.25 0.02 0.02) = 0.025% QB ASP- 15 - QD2 LEU 71 18.54 +/- 3.00 0.804% * 0.5090% (0.44 0.02 0.02) = 0.005% QB MET 96 - QD2 LEU 71 19.24 +/- 5.39 1.469% * 0.1988% (0.17 0.02 0.02) = 0.004% HB3 ASP- 90 - QD2 LEU 71 19.82 +/- 3.47 0.717% * 0.1752% (0.15 0.02 0.02) = 0.002% Distance limit 3.75 A violated in 3 structures by 0.43 A, kept. Peak 2450 (1.58, 1.06, 23.75 ppm): 11 chemical-shift based assignments, quality = 0.708, support = 2.21, residual support = 12.0: HB3 LYS+ 58 - QD2 LEU 71 4.79 +/- 1.74 30.866% * 25.3653% (0.76 2.09 4.35) = 38.660% kept QD LYS+ 66 - QD2 LEU 71 4.92 +/- 0.78 22.607% * 22.8495% (0.52 2.76 31.85) = 25.507% kept QD LYS+ 58 - QD2 LEU 71 5.97 +/- 1.51 15.205% * 29.3774% (0.99 1.86 4.35) = 22.057% kept QD LYS+ 69 - QD2 LEU 71 5.48 +/- 0.89 16.539% * 15.6378% (0.44 2.21 9.68) = 12.771% kept HB2 LEU 57 - QD2 LEU 71 8.94 +/- 2.04 4.024% * 3.7152% (0.93 0.25 0.02) = 0.738% kept HG3 LYS+ 34 - QD2 LEU 71 11.55 +/- 1.50 1.838% * 1.9170% (0.93 0.13 0.02) = 0.174% kept HB3 GLN 49 - QD2 LEU 71 8.89 +/- 1.92 3.857% * 0.1785% (0.56 0.02 0.02) = 0.034% QG2 THR 10 - QD2 LEU 71 10.55 +/- 1.36 2.437% * 0.2481% (0.78 0.02 0.02) = 0.030% HG2 ARG+ 47 - QD2 LEU 71 12.96 +/- 2.25 1.432% * 0.3145% (0.98 0.02 0.02) = 0.022% HB3 LEU 37 - QD2 LEU 71 14.27 +/- 1.90 0.991% * 0.0876% (0.27 0.02 0.02) = 0.004% QB ARG+ 115 - QD2 LEU 71 40.26 +/-13.41 0.206% * 0.3090% (0.97 0.02 0.02) = 0.003% Distance limit 3.19 A violated in 0 structures by 0.37 A, kept. Peak 2451 (1.39, 1.06, 23.75 ppm): 6 chemical-shift based assignments, quality = 0.497, support = 1.48, residual support = 3.37: HG LEU 28 - QD2 LEU 71 2.91 +/- 1.25 60.470% * 38.6745% (0.56 1.34 4.37) = 65.130% kept QB ALA 65 - QD2 LEU 71 3.94 +/- 1.09 35.958% * 33.7866% (0.37 1.77 1.54) = 33.834% kept HB2 ARG+ 74 - QD2 LEU 71 10.09 +/- 1.01 1.412% * 25.3679% (0.85 0.57 0.02) = 0.998% kept QG2 THR 10 - QD2 LEU 71 10.55 +/- 1.36 1.170% * 0.9943% (0.96 0.02 0.02) = 0.032% HB3 LEU 7 - QD2 LEU 71 11.20 +/- 1.28 0.958% * 0.1784% (0.17 0.02 0.02) = 0.005% QG LYS+ 119 - QD2 LEU 71 49.46 +/-14.23 0.032% * 0.9984% (0.97 0.02 0.02) = 0.001% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 2452 (1.29, 1.06, 23.75 ppm): 9 chemical-shift based assignments, quality = 0.83, support = 0.02, residual support = 0.521: HB3 LEU 31 - QD2 LEU 71 6.74 +/- 1.20 40.893% * 13.3285% (0.88 0.02 1.14) = 44.969% kept HG12 ILE 48 - QD2 LEU 71 10.10 +/- 1.56 14.042% * 13.7192% (0.91 0.02 0.02) = 15.895% kept QG2 THR 10 - QD2 LEU 71 10.55 +/- 1.36 11.549% * 11.8498% (0.79 0.02 0.02) = 11.291% kept HG13 ILE 79 - QD2 LEU 71 9.83 +/- 1.67 15.856% * 8.4141% (0.56 0.02 0.02) = 11.007% kept QG LYS+ 21 - QD2 LEU 71 12.89 +/- 0.74 6.061% * 14.5675% (0.97 0.02 0.02) = 7.284% kept QG LYS+ 92 - QD2 LEU 71 19.05 +/- 4.61 3.412% * 14.0587% (0.93 0.02 0.02) = 3.957% kept HB3 LYS+ 21 - QD2 LEU 71 14.44 +/- 1.10 4.252% * 8.4141% (0.56 0.02 0.02) = 2.952% kept QG LYS+ 99 - QD2 LEU 71 19.46 +/- 5.20 3.030% * 8.4141% (0.56 0.02 0.02) = 2.103% kept QB ALA 116 - QD2 LEU 71 39.62 +/-12.60 0.907% * 7.2340% (0.48 0.02 0.02) = 0.541% kept Distance limit 3.65 A violated in 17 structures by 2.62 A, eliminated. Peak unassigned. Peak 2453 (0.51, 1.06, 23.75 ppm): 1 chemical-shift based assignment, quality = 0.966, support = 0.611, residual support = 4.37: QD1 LEU 28 - QD2 LEU 71 2.55 +/- 1.01 100.000% *100.0000% (0.97 0.61 4.37) = 100.000% kept Distance limit 3.70 A violated in 0 structures by 0.11 A, kept. Peak 2454 (1.33, 0.83, 28.28 ppm): 11 chemical-shift based assignments, quality = 0.754, support = 1.2, residual support = 4.36: HB3 LEU 28 - HG LEU 71 3.31 +/- 0.43 73.258% * 87.4493% (0.75 1.21 4.37) = 99.388% kept HG3 LYS+ 58 - HG LEU 71 7.18 +/- 1.83 12.101% * 1.6459% (0.86 0.02 4.35) = 0.309% kept HB3 LEU 35 - HG LEU 71 10.68 +/- 1.97 5.115% * 1.8932% (0.99 0.02 0.02) = 0.150% kept QG2 THR 10 - HG LEU 71 12.17 +/- 1.28 1.884% * 1.6932% (0.88 0.02 0.02) = 0.049% QG LYS+ 109 - HG LEU 71 34.91 +/-13.13 2.319% * 0.7801% (0.41 0.02 0.02) = 0.028% HB2 LYS+ 20 - HG LEU 71 14.48 +/- 1.75 1.092% * 1.4501% (0.75 0.02 0.02) = 0.025% HG2 LYS+ 20 - HG LEU 71 14.92 +/- 1.65 1.008% * 1.5194% (0.79 0.02 0.02) = 0.024% HB3 LEU 7 - HG LEU 71 12.31 +/- 1.11 1.569% * 0.4224% (0.22 0.02 0.02) = 0.010% HG3 ARG+ 47 - HG LEU 71 15.82 +/- 1.36 0.776% * 0.7801% (0.41 0.02 0.02) = 0.009% HB3 LYS+ 21 - HG LEU 71 15.82 +/- 1.37 0.825% * 0.4731% (0.25 0.02 0.02) = 0.006% QG LYS+ 120 - HG LEU 71 61.98 +/-16.94 0.052% * 1.8932% (0.99 0.02 0.02) = 0.002% Distance limit 3.31 A violated in 0 structures by 0.16 A, kept. Peak 2455 (0.86, 4.13, 45.10 ppm): 12 chemical-shift based assignments, quality = 0.467, support = 2.01, residual support = 17.3: QD1 LEU 50 - HA1 GLY 72 4.76 +/- 1.20 33.695% * 40.3892% (0.52 1.00 1.97 7.24) = 60.222% kept QD1 LEU 68 - HA1 GLY 72 6.13 +/- 1.26 19.099% * 23.3439% (0.59 1.00 1.00 10.70) = 19.729% kept HG LEU 71 - HA1 GLY 72 6.41 +/- 1.00 15.510% * 24.1920% (0.17 1.00 3.69 65.49) = 16.604% kept QD1 LEU 7 - HA1 GLY 72 7.11 +/- 1.16 12.294% * 5.4230% (0.38 1.00 0.36 0.02) = 2.950% kept T QD2 LEU 37 - HA1 GLY 72 15.41 +/- 2.08 1.355% * 4.7195% (0.59 10.00 0.02 0.02) = 0.283% kept QG2 ILE 79 - HA1 GLY 72 8.52 +/- 2.35 9.295% * 0.1940% (0.24 1.00 0.02 0.02) = 0.080% QD1 ILE 9 - HA1 GLY 72 12.72 +/- 2.39 2.954% * 0.3942% (0.50 1.00 0.02 0.02) = 0.052% QG2 ILE 9 - HA1 GLY 72 12.36 +/- 2.50 2.819% * 0.3427% (0.43 1.00 0.02 0.02) = 0.043% QG2 VAL 39 - HA1 GLY 72 15.99 +/- 1.54 0.953% * 0.3242% (0.41 1.00 0.02 0.02) = 0.014% QG1 VAL 84 - HA1 GLY 72 17.11 +/- 2.18 0.814% * 0.3607% (0.45 1.00 0.02 0.02) = 0.013% QG2 VAL 84 - HA1 GLY 72 15.58 +/- 1.89 0.987% * 0.2116% (0.27 1.00 0.02 0.02) = 0.009% QG1 VAL 114 - HA1 GLY 72 43.49 +/-14.35 0.225% * 0.1051% (0.13 1.00 0.02 0.02) = 0.001% Distance limit 4.53 A violated in 0 structures by 0.15 A, kept. Peak 2456 (0.86, 3.47, 45.10 ppm): 12 chemical-shift based assignments, quality = 0.569, support = 1.71, residual support = 8.05: QD1 LEU 50 - HA2 GLY 72 5.32 +/- 1.34 34.072% * 67.8485% (0.59 1.97 7.24) = 75.021% kept QD1 LEU 68 - HA2 GLY 72 6.19 +/- 1.51 26.238% * 28.7401% (0.52 0.96 10.70) = 24.472% kept QD1 LEU 7 - HA2 GLY 72 7.48 +/- 1.41 14.807% * 0.6019% (0.52 0.02 0.02) = 0.289% kept QD1 ILE 9 - HA2 GLY 72 13.25 +/- 2.57 3.637% * 0.4208% (0.36 0.02 0.02) = 0.050% QG2 ILE 79 - HA2 GLY 72 9.24 +/- 2.38 9.173% * 0.1545% (0.13 0.02 0.02) = 0.046% QG2 ILE 9 - HA2 GLY 72 12.93 +/- 2.59 3.634% * 0.3377% (0.29 0.02 0.02) = 0.040% QD2 LEU 37 - HA2 GLY 72 16.04 +/- 2.19 1.772% * 0.6405% (0.55 0.02 0.02) = 0.037% QG2 VAL 39 - HA2 GLY 72 16.74 +/- 1.80 1.246% * 0.3111% (0.27 0.02 0.02) = 0.013% QG1 VAL 84 - HA2 GLY 72 17.85 +/- 1.90 1.048% * 0.3650% (0.31 0.02 0.02) = 0.012% QG2 VAL 38 - HA2 GLY 72 13.85 +/- 2.01 2.742% * 0.1215% (0.10 0.02 0.02) = 0.011% QG2 VAL 84 - HA2 GLY 72 16.33 +/- 1.77 1.284% * 0.1730% (0.15 0.02 0.02) = 0.007% QG1 VAL 114 - HA2 GLY 72 43.78 +/-14.49 0.348% * 0.2852% (0.24 0.02 0.02) = 0.003% Distance limit 4.71 A violated in 0 structures by 0.41 A, kept. Peak 2457 (1.26, 3.11, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2458 (7.66, 4.13, 45.10 ppm): 3 chemical-shift based assignments, quality = 0.593, support = 4.35, residual support = 21.3: O HN GLY 72 - HA1 GLY 72 2.76 +/- 0.21 98.191% * 99.9177% (0.59 10.0 4.35 21.35) = 99.999% kept HN LYS+ 33 - HA1 GLY 72 12.91 +/- 2.13 1.449% * 0.0648% (0.38 1.0 0.02 0.02) = 0.001% HN PHE 16 - HA1 GLY 72 19.65 +/- 2.84 0.360% * 0.0175% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 2459 (7.65, 3.47, 45.10 ppm): 4 chemical-shift based assignments, quality = 0.515, support = 4.2, residual support = 21.3: O HN GLY 72 - HA2 GLY 72 2.67 +/- 0.22 98.360% * 99.8980% (0.52 10.0 4.20 21.35) = 99.999% kept HN LYS+ 33 - HA2 GLY 72 13.58 +/- 2.10 1.119% * 0.0432% (0.22 1.0 0.02 0.02) = 0.000% HN PHE 16 - HA2 GLY 72 20.47 +/- 2.67 0.257% * 0.0432% (0.22 1.0 0.02 0.02) = 0.000% HD21 ASN 88 - HA2 GLY 72 22.36 +/- 3.71 0.265% * 0.0156% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 2460 (4.91, 3.11, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2461 (6.93, 3.11, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2462 (7.68, 3.11, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2463 (3.85, 1.61, 30.87 ppm): 10 chemical-shift based assignments, quality = 0.376, support = 0.02, residual support = 0.212: HA1 GLY 64 - HB VAL 73 12.70 +/- 1.42 8.698% * 16.2318% (0.57 0.02 0.02) = 21.654% kept HB3 SER 67 - HB VAL 73 7.70 +/- 0.94 37.708% * 3.4033% (0.12 0.02 0.02) = 19.683% kept HA LEU 31 - HB VAL 73 8.94 +/- 2.24 29.369% * 3.8458% (0.13 0.02 1.13) = 17.323% kept QB SER 103 - HB VAL 73 27.07 +/- 8.71 4.537% * 18.7542% (0.65 0.02 0.02) = 13.049% kept HD2 PRO 17 - HB VAL 73 18.13 +/- 3.04 3.936% * 19.2610% (0.67 0.02 0.02) = 11.628% kept QB SER 95 - HB VAL 73 22.81 +/- 6.21 3.083% * 8.7124% (0.30 0.02 0.02) = 4.120% kept HA1 GLY 108 - HB VAL 73 38.39 +/-14.62 5.785% * 4.3265% (0.15 0.02 0.02) = 3.839% kept HA VAL 39 - HB VAL 73 18.42 +/- 2.68 3.021% * 7.2934% (0.25 0.02 0.02) = 3.379% kept HB THR 41 - HB VAL 73 20.18 +/- 3.70 2.426% * 8.7124% (0.30 0.02 0.02) = 3.242% kept QB SER 113 - HB VAL 73 44.68 +/-15.43 1.436% * 9.4591% (0.33 0.02 0.02) = 2.083% kept Distance limit 4.78 A violated in 15 structures by 2.04 A, eliminated. Peak unassigned. Peak 2464 (6.43, 1.61, 30.87 ppm): 1 chemical-shift based assignment, quality = 0.491, support = 4.1, residual support = 35.6: T QE TYR 5 - HB VAL 73 3.77 +/- 0.57 100.000% *100.0000% (0.49 10.00 4.10 35.58) = 100.000% kept Distance limit 4.40 A violated in 0 structures by 0.07 A, kept. Peak 2465 (6.70, 1.61, 30.87 ppm): 2 chemical-shift based assignments, quality = 0.465, support = 3.86, residual support = 35.5: T QD TYR 5 - HB VAL 73 3.60 +/- 1.41 86.655% * 98.9761% (0.46 10.00 3.87 35.58) = 99.841% kept QD PHE 51 - HB VAL 73 8.88 +/- 1.53 13.345% * 1.0239% (0.25 1.00 0.38 0.12) = 0.159% kept Distance limit 5.08 A violated in 0 structures by 0.11 A, kept. Peak 2466 (7.69, 1.61, 30.87 ppm): 4 chemical-shift based assignments, quality = 0.577, support = 3.92, residual support = 56.2: O HN VAL 73 - HB VAL 73 3.19 +/- 0.44 64.817% * 95.7649% (0.59 10.0 3.91 57.04) = 97.836% kept HN GLY 72 - HB VAL 73 4.23 +/- 0.84 33.110% * 4.1436% (0.12 1.0 4.29 17.56) = 2.162% kept HN LYS+ 33 - HB VAL 73 11.85 +/- 1.98 1.668% * 0.0670% (0.41 1.0 0.02 0.02) = 0.002% HN THR 42 - HB VAL 73 19.14 +/- 3.13 0.405% * 0.0246% (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 2467 (4.90, 0.90, 63.87 ppm): 1 chemical-shift based assignment, quality = 0.698, support = 0.02, residual support = 0.02: HA GLU- 60 - QG1 VAL 73 9.03 +/- 2.53 100.000% *100.0000% (0.70 0.02 0.02) = 100.000% kept Distance limit 4.31 A violated in 19 structures by 4.73 A, eliminated. Peak unassigned. Peak 2468 (7.68, 0.90, 63.87 ppm): 3 chemical-shift based assignments, quality = 0.467, support = 4.09, residual support = 48.9: HN VAL 73 - QG1 VAL 73 3.00 +/- 0.56 66.704% * 63.1407% (0.51 4.15 57.04) = 79.394% kept HN GLY 72 - QG1 VAL 73 4.15 +/- 0.84 29.970% * 36.4244% (0.31 3.87 17.56) = 20.578% kept HN LYS+ 33 - QG1 VAL 73 9.59 +/- 2.69 3.326% * 0.4349% (0.72 0.02 0.02) = 0.027% Distance limit 3.26 A violated in 0 structures by 0.08 A, kept. Peak 2469 (7.32, 0.90, 63.87 ppm): 4 chemical-shift based assignments, quality = 0.539, support = 0.02, residual support = 0.02: HN THR 14 - QG1 VAL 73 15.85 +/- 3.12 16.408% * 47.0401% (0.83 0.02 0.02) = 37.456% kept HN VAL 38 - QG1 VAL 73 12.38 +/- 3.11 34.809% * 16.0814% (0.28 0.02 0.02) = 27.166% kept HN THR 41 - QG1 VAL 73 15.59 +/- 3.48 17.321% * 30.4982% (0.54 0.02 0.02) = 25.636% kept HE1 HIS 80 - QG1 VAL 73 12.68 +/- 2.55 31.463% * 6.3803% (0.11 0.02 0.02) = 9.742% kept Distance limit 4.81 A violated in 20 structures by 5.65 A, eliminated. Peak unassigned. Peak 2470 (8.33, 0.90, 63.87 ppm): 11 chemical-shift based assignments, quality = 0.694, support = 0.02, residual support = 0.02: HN LEU 28 - QG1 VAL 73 7.77 +/- 1.79 28.000% * 12.8158% (0.75 0.02 0.02) = 33.611% kept HN GLN 56 - QG1 VAL 73 8.39 +/- 1.24 23.948% * 14.0071% (0.82 0.02 0.02) = 31.420% kept HN GLU- 3 - QG1 VAL 73 10.01 +/- 1.10 14.390% * 8.0904% (0.47 0.02 0.02) = 10.905% kept HN VAL 39 - QG1 VAL 73 13.42 +/- 3.11 6.915% * 11.9361% (0.70 0.02 0.02) = 7.732% kept HN ASP- 105 - QG1 VAL 73 26.90 +/- 9.91 6.421% * 6.4067% (0.37 0.02 0.02) = 3.853% kept HN GLU- 101 - QG1 VAL 73 22.48 +/- 7.28 3.406% * 11.4426% (0.67 0.02 0.02) = 3.650% kept HN ASP- 83 - QG1 VAL 73 16.44 +/- 3.31 3.208% * 11.4426% (0.67 0.02 0.02) = 3.438% kept HN THR 11 - QG1 VAL 73 12.68 +/- 2.93 7.867% * 2.8280% (0.17 0.02 0.02) = 2.084% kept HN ASN 88 - QG1 VAL 73 18.37 +/- 3.24 2.243% * 6.4067% (0.37 0.02 0.02) = 1.346% kept HN ASP- 112 - QG1 VAL 73 39.10 +/-13.52 1.147% * 11.4426% (0.67 0.02 0.02) = 1.229% kept HN MET 102 - QG1 VAL 73 23.89 +/- 7.52 2.455% * 3.1815% (0.19 0.02 0.02) = 0.732% kept Distance limit 4.13 A violated in 16 structures by 2.29 A, eliminated. Peak unassigned. Peak 2471 (8.61, 0.90, 63.87 ppm): 5 chemical-shift based assignments, quality = 0.752, support = 0.02, residual support = 0.02: HN LEU 61 - QG1 VAL 73 9.52 +/- 3.08 29.344% * 24.3495% (0.83 0.02 0.02) = 34.563% kept HN LEU 57 - QG1 VAL 73 9.16 +/- 1.29 29.334% * 22.6781% (0.77 0.02 0.02) = 32.180% kept HN MET 1 - QG1 VAL 73 13.89 +/- 1.88 13.624% * 24.0805% (0.82 0.02 0.02) = 15.870% kept HN VAL 82 - QG1 VAL 73 13.21 +/- 3.31 9.955% * 19.6717% (0.67 0.02 0.02) = 9.473% kept HN GLU- 19 - QG1 VAL 73 12.10 +/- 3.52 17.744% * 9.2202% (0.31 0.02 0.02) = 7.914% kept Distance limit 4.60 A violated in 15 structures by 2.67 A, eliminated. Peak unassigned. Peak 2472 (3.31, 0.71, 24.39 ppm): 4 chemical-shift based assignments, quality = 0.514, support = 1.99, residual support = 9.64: T QB TYR 77 - QG2 VAL 73 4.06 +/- 2.05 43.981% * 44.9380% (0.67 10.00 0.75 10.16) = 57.668% kept T HA ARG+ 74 - QG2 VAL 73 3.89 +/- 0.60 40.619% * 26.9176% (0.15 10.00 3.55 8.95) = 31.902% kept HD2 ARG+ 74 - QG2 VAL 73 5.89 +/- 0.80 13.136% * 27.0152% (0.75 1.00 4.05 8.95) = 10.355% kept HB2 HIS 80 - QG2 VAL 73 10.41 +/- 2.69 2.265% * 1.1291% (0.97 1.00 0.13 0.02) = 0.075% Distance limit 3.84 A violated in 0 structures by 0.05 A, kept. Peak 2473 (4.90, 0.71, 24.39 ppm): 1 chemical-shift based assignment, quality = 0.819, support = 0.02, residual support = 0.02: HA GLU- 60 - QG2 VAL 73 10.24 +/- 1.98 100.000% *100.0000% (0.82 0.02 0.02) = 100.000% kept Distance limit 3.48 A violated in 20 structures by 6.76 A, eliminated. Peak unassigned. Peak 2474 (6.42, 0.71, 24.39 ppm): 1 chemical-shift based assignment, quality = 0.439, support = 5.19, residual support = 35.6: QE TYR 5 - QG2 VAL 73 3.44 +/- 1.20 100.000% *100.0000% (0.44 5.19 35.58) = 100.000% kept Distance limit 4.38 A violated in 0 structures by 0.14 A, kept. Peak 2475 (6.69, 0.71, 24.39 ppm): 2 chemical-shift based assignments, quality = 0.398, support = 4.76, residual support = 34.8: T QD TYR 5 - QG2 VAL 73 2.90 +/- 0.94 84.491% * 88.7127% (0.40 10.00 4.86 35.58) = 97.718% kept T QD PHE 51 - QG2 VAL 73 7.35 +/- 1.83 15.509% * 11.2873% (0.17 10.00 0.60 0.12) = 2.282% kept Distance limit 3.75 A violated in 0 structures by 0.06 A, kept. Peak 2476 (6.92, 0.71, 24.39 ppm): 4 chemical-shift based assignments, quality = 0.556, support = 2.41, residual support = 10.1: QD TYR 77 - QG2 VAL 73 4.30 +/- 1.37 48.153% * 97.1587% (0.55 2.43 10.16) = 98.987% kept QD TYR 22 - QG2 VAL 73 4.94 +/- 2.47 41.269% * 1.0239% (0.71 0.02 0.02) = 0.894% kept HN GLY 59 - QG2 VAL 73 7.81 +/- 1.30 9.514% * 0.4352% (0.30 0.02 0.02) = 0.088% HD22 ASN 88 - QG2 VAL 73 17.32 +/- 3.20 1.064% * 1.3822% (0.96 0.02 0.02) = 0.031% Distance limit 4.33 A violated in 4 structures by 0.44 A, kept. Peak 2477 (7.67, 0.71, 24.39 ppm): 3 chemical-shift based assignments, quality = 0.455, support = 4.43, residual support = 41.1: HN VAL 73 - QG2 VAL 73 3.76 +/- 0.41 66.392% * 38.5051% (0.33 4.75 57.04) = 59.779% kept HN GLY 72 - QG2 VAL 73 5.12 +/- 0.71 28.145% * 61.0205% (0.63 3.97 17.56) = 40.160% kept HN LYS+ 33 - QG2 VAL 73 9.80 +/- 1.95 5.463% * 0.4743% (0.98 0.02 0.02) = 0.061% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 2478 (1.13, 1.61, 30.87 ppm): 8 chemical-shift based assignments, quality = 0.677, support = 3.06, residual support = 18.9: T HB3 LEU 68 - HB VAL 73 2.86 +/- 1.01 74.204% * 99.5384% (0.68 10.00 3.06 18.87) = 99.972% kept QG2 THR 2 - HB VAL 73 7.54 +/- 1.75 15.496% * 0.0961% (0.65 1.00 0.02 0.02) = 0.020% HG3 ARG+ 78 - HB VAL 73 11.11 +/- 2.17 1.946% * 0.0995% (0.68 1.00 0.02 3.61) = 0.003% HB3 LYS+ 20 - HB VAL 73 11.71 +/- 2.85 2.215% * 0.0863% (0.59 1.00 0.02 0.02) = 0.003% QG2 THR 10 - HB VAL 73 10.59 +/- 2.44 2.594% * 0.0347% (0.24 1.00 0.02 0.02) = 0.001% QG2 THR 14 - HB VAL 73 16.50 +/- 2.94 0.706% * 0.0976% (0.66 1.00 0.02 0.02) = 0.001% HG3 LYS+ 20 - HB VAL 73 12.29 +/- 3.48 2.131% * 0.0277% (0.19 1.00 0.02 0.02) = 0.001% QG2 THR 11 - HB VAL 73 15.54 +/- 2.13 0.706% * 0.0197% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 1 structures by 0.11 A, kept. Peak 2479 (1.25, 0.71, 24.39 ppm): 8 chemical-shift based assignments, quality = 0.705, support = 1.64, residual support = 2.38: T HG LEU 50 - QG2 VAL 73 4.55 +/- 1.93 34.012% * 62.6633% (0.67 10.00 2.04 2.90) = 68.327% kept T HG LEU 31 - QG2 VAL 73 5.14 +/- 2.13 26.391% * 32.9810% (0.85 10.00 0.83 1.13) = 27.904% kept T HG13 ILE 79 - QG2 VAL 73 5.84 +/- 3.76 28.215% * 4.1438% (0.19 10.00 0.46 2.38) = 3.748% kept QG2 THR 10 - QG2 VAL 73 8.28 +/- 2.64 5.734% * 0.0620% (0.67 1.00 0.02 0.02) = 0.011% HB3 LEU 61 - QG2 VAL 73 11.70 +/- 3.10 2.585% * 0.0863% (0.93 1.00 0.02 0.02) = 0.007% QG LYS+ 99 - QG2 VAL 73 20.28 +/- 6.68 1.652% * 0.0181% (0.19 1.00 0.02 0.02) = 0.001% QG2 THR 85 - QG2 VAL 73 16.76 +/- 2.44 0.994% * 0.0227% (0.24 1.00 0.02 0.02) = 0.001% QB ALA 116 - QG2 VAL 73 40.44 +/-13.42 0.417% * 0.0227% (0.24 1.00 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 5 structures by 0.86 A, kept. Peak 2480 (2.90, 1.40, 33.78 ppm): 8 chemical-shift based assignments, quality = 0.915, support = 6.31, residual support = 204.4: O HD3 ARG+ 74 - HB2 ARG+ 74 3.71 +/- 0.54 82.388% * 99.4745% (0.92 10.0 6.31 204.41) = 99.984% kept HB2 ASP- 54 - HB2 ARG+ 74 10.01 +/- 1.28 5.347% * 0.1068% (0.98 1.0 0.02 0.02) = 0.007% HB2 ASP- 70 - HB2 ARG+ 74 11.57 +/- 1.32 3.669% * 0.0740% (0.68 1.0 0.02 0.02) = 0.003% HB3 TYR 100 - HB2 ARG+ 74 27.72 +/- 9.87 4.163% * 0.0300% (0.28 1.0 0.02 0.02) = 0.002% HB2 ASP- 30 - HB2 ARG+ 74 14.60 +/- 1.10 1.590% * 0.0740% (0.68 1.0 0.02 0.02) = 0.001% HB2 ASP- 63 - HB2 ARG+ 74 15.97 +/- 1.82 1.337% * 0.0740% (0.68 1.0 0.02 0.02) = 0.001% HE3 LYS+ 33 - HB2 ARG+ 74 18.90 +/- 2.12 0.766% * 0.1056% (0.97 1.0 0.02 0.02) = 0.001% HB3 PHE 16 - HB2 ARG+ 74 19.38 +/- 2.21 0.740% * 0.0610% (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 2481 (2.61, 3.34, 51.57 ppm): 11 chemical-shift based assignments, quality = 0.629, support = 2.89, residual support = 74.7: HB3 ASP- 75 - HA ARG+ 74 4.62 +/- 0.30 37.472% * 64.3149% (0.70 1.00 3.41 91.04) = 75.054% kept HB3 TYR 5 - HA ARG+ 74 4.26 +/- 1.06 47.430% * 15.2557% (0.40 1.00 1.42 28.45) = 22.534% kept HB3 ASP- 6 - HA ARG+ 74 9.05 +/- 0.88 4.550% * 15.8803% (0.75 1.00 0.78 0.02) = 2.250% kept T HB3 HIS 80 - HA ARG+ 74 14.89 +/- 1.25 1.015% * 3.1250% (0.58 10.00 0.02 0.02) = 0.099% QE LYS+ 99 - HA ARG+ 74 25.71 +/- 8.72 2.529% * 0.4053% (0.75 1.00 0.02 0.02) = 0.032% QB ASN 29 - HA ARG+ 74 15.21 +/- 1.25 0.973% * 0.4008% (0.74 1.00 0.02 0.02) = 0.012% HB3 ASP- 70 - HA ARG+ 74 10.89 +/- 1.20 2.822% * 0.1020% (0.19 1.00 0.02 0.02) = 0.009% QB MET 102 - HA ARG+ 74 27.55 +/- 9.53 1.048% * 0.0910% (0.17 1.00 0.02 0.02) = 0.003% HB3 ASP- 93 - HA ARG+ 74 26.58 +/- 5.34 0.282% * 0.2809% (0.52 1.00 0.02 0.02) = 0.002% QG MET 18 - HA ARG+ 74 15.28 +/- 2.19 1.180% * 0.0631% (0.12 1.00 0.02 0.02) = 0.002% HE2 LYS+ 32 - HA ARG+ 74 17.20 +/- 1.64 0.700% * 0.0809% (0.15 1.00 0.02 0.02) = 0.002% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 2482 (0.70, 3.34, 51.57 ppm): 6 chemical-shift based assignments, quality = 0.739, support = 3.53, residual support = 8.86: T QG2 VAL 73 - HA ARG+ 74 3.89 +/- 0.60 67.801% * 92.1582% (0.74 10.00 3.55 8.95) = 98.985% kept QG2 VAL 4 - HA ARG+ 74 8.10 +/- 0.87 9.005% * 3.9034% (0.73 1.00 0.86 0.02) = 0.557% kept QG1 VAL 4 - HA ARG+ 74 8.53 +/- 0.84 7.478% * 3.6754% (0.70 1.00 0.85 0.02) = 0.435% kept QD1 ILE 79 - HA ARG+ 74 8.37 +/- 2.36 12.492% * 0.0907% (0.73 1.00 0.02 0.02) = 0.018% QD1 LEU 57 - HA ARG+ 74 12.83 +/- 1.03 2.449% * 0.0907% (0.73 1.00 0.02 0.02) = 0.004% QG1 VAL 82 - HA ARG+ 74 18.05 +/- 1.68 0.776% * 0.0816% (0.65 1.00 0.02 0.02) = 0.001% Distance limit 4.56 A violated in 0 structures by 0.03 A, kept. Peak 2483 (1.16, 1.40, 33.78 ppm): 9 chemical-shift based assignments, quality = 0.972, support = 6.31, residual support = 204.4: O HG2 ARG+ 74 - HB2 ARG+ 74 2.54 +/- 0.25 86.731% * 99.6633% (0.97 10.0 6.31 204.41) = 99.996% kept HB3 LEU 68 - HB2 ARG+ 74 6.49 +/- 1.08 8.218% * 0.0178% (0.17 1.0 0.02 0.02) = 0.002% HB3 LEU 57 - HB2 ARG+ 74 12.54 +/- 1.25 0.847% * 0.0849% (0.83 1.0 0.02 0.02) = 0.001% QG2 THR 10 - HB2 ARG+ 74 11.07 +/- 1.25 1.211% * 0.0427% (0.42 1.0 0.02 0.02) = 0.001% HG3 ARG+ 78 - HB2 ARG+ 74 9.82 +/- 1.54 2.184% * 0.0178% (0.17 1.0 0.02 0.02) = 0.000% QG2 THR 111 - HB2 ARG+ 74 38.17 +/-13.61 0.153% * 0.0981% (0.96 1.0 0.02 0.02) = 0.000% QG2 THR 42 - HB2 ARG+ 74 19.73 +/- 1.27 0.206% * 0.0283% (0.28 1.0 0.02 0.02) = 0.000% HG13 ILE 48 - HB2 ARG+ 74 16.75 +/- 1.94 0.357% * 0.0157% (0.15 1.0 0.02 0.02) = 0.000% QG LYS+ 118 - HB2 ARG+ 74 57.50 +/-18.11 0.094% * 0.0314% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 2484 (0.94, 1.40, 33.78 ppm): 6 chemical-shift based assignments, quality = 0.855, support = 6.29, residual support = 202.7: O HG3 ARG+ 74 - HB2 ARG+ 74 2.60 +/- 0.22 85.656% * 94.0835% (0.86 10.0 6.31 204.41) = 99.138% kept QG1 VAL 73 - HB2 ARG+ 74 5.48 +/- 0.84 12.271% * 5.7031% (0.22 1.0 4.72 8.95) = 0.861% kept HG LEU 57 - HB2 ARG+ 74 12.58 +/- 1.25 0.876% * 0.0906% (0.83 1.0 0.02 0.02) = 0.001% QD1 LEU 37 - HB2 ARG+ 74 16.87 +/- 1.46 0.380% * 0.0745% (0.68 1.0 0.02 0.02) = 0.000% QG1 VAL 39 - HB2 ARG+ 74 15.79 +/- 1.97 0.476% * 0.0241% (0.22 1.0 0.02 0.02) = 0.000% QG1 VAL 97 - HB2 ARG+ 74 22.52 +/- 6.07 0.340% * 0.0241% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 2485 (0.36, 1.40, 33.78 ppm): 2 chemical-shift based assignments, quality = 0.915, support = 6.31, residual support = 204.4: O T HB3 ARG+ 74 - HB2 ARG+ 74 1.75 +/- 0.00 99.345% * 99.9833% (0.92 10.0 10.00 6.31 204.41) = 100.000% kept QD2 LEU 31 - HB2 ARG+ 74 9.68 +/- 0.97 0.655% * 0.0167% (0.15 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 2486 (0.93, 0.37, 33.78 ppm): 6 chemical-shift based assignments, quality = 0.595, support = 5.92, residual support = 196.3: O T HG3 ARG+ 74 - HB3 ARG+ 74 2.70 +/- 0.26 76.159% * 85.8878% (0.60 10.0 10.00 6.00 204.41) = 95.847% kept QG1 VAL 73 - HB3 ARG+ 74 5.16 +/- 1.21 21.648% * 13.0528% (0.44 1.0 1.00 4.11 8.95) = 4.140% kept T HG LEU 57 - HB3 ARG+ 74 12.67 +/- 1.47 0.904% * 0.8017% (0.56 1.0 10.00 0.02 0.02) = 0.011% QD1 LEU 37 - HB3 ARG+ 74 17.04 +/- 1.54 0.386% * 0.1307% (0.92 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 39 - HB3 ARG+ 74 16.04 +/- 2.02 0.482% * 0.0635% (0.44 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 97 - HB3 ARG+ 74 22.78 +/- 6.29 0.420% * 0.0635% (0.44 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 2487 (1.15, 0.37, 33.78 ppm): 9 chemical-shift based assignments, quality = 0.793, support = 5.99, residual support = 203.9: O T HG2 ARG+ 74 - HB3 ARG+ 74 2.78 +/- 0.24 74.907% * 98.3752% (0.79 10.0 10.00 6.00 204.41) = 99.768% kept HB3 LEU 68 - HB3 ARG+ 74 6.11 +/- 1.55 13.012% * 1.2822% (0.37 1.0 1.00 0.56 0.02) = 0.226% kept QG2 THR 2 - HB3 ARG+ 74 7.49 +/- 1.81 6.136% * 0.0306% (0.25 1.0 1.00 0.02 0.02) = 0.003% HG3 ARG+ 78 - HB3 ARG+ 74 10.44 +/- 1.67 2.302% * 0.0461% (0.37 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 57 - HB3 ARG+ 74 12.73 +/- 1.37 0.987% * 0.0696% (0.56 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 10 - HB3 ARG+ 74 11.52 +/- 1.17 1.249% * 0.0493% (0.40 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 111 - HB3 ARG+ 74 38.04 +/-13.68 0.181% * 0.0939% (0.76 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 20 - HB3 ARG+ 74 13.26 +/- 1.55 0.820% * 0.0190% (0.15 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 14 - HB3 ARG+ 74 16.84 +/- 2.04 0.405% * 0.0342% (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 2488 (1.40, 0.37, 33.78 ppm): 9 chemical-shift based assignments, quality = 0.957, support = 6.31, residual support = 204.4: O T HB2 ARG+ 74 - HB3 ARG+ 74 1.75 +/- 0.00 96.686% * 99.5878% (0.96 10.0 10.00 6.31 204.41) = 99.998% kept HG2 LYS+ 58 - HB3 ARG+ 74 8.04 +/- 1.52 1.477% * 0.0319% (0.31 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HB3 ARG+ 74 11.52 +/- 1.17 0.375% * 0.1018% (0.98 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 66 - HB3 ARG+ 74 11.78 +/- 1.89 0.445% * 0.0463% (0.44 1.0 1.00 0.02 0.02) = 0.000% QB ALA 65 - HB3 ARG+ 74 13.92 +/- 1.48 0.217% * 0.0862% (0.83 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 66 - HB3 ARG+ 74 12.56 +/- 1.87 0.347% * 0.0424% (0.41 1.0 1.00 0.02 0.02) = 0.000% HG LEU 28 - HB3 ARG+ 74 12.20 +/- 1.99 0.354% * 0.0181% (0.17 1.0 1.00 0.02 0.02) = 0.000% QB ALA 13 - HB3 ARG+ 74 19.39 +/- 2.00 0.080% * 0.0230% (0.22 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 119 - HB3 ARG+ 74 60.45 +/-18.64 0.019% * 0.0626% (0.60 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 2489 (0.71, 0.95, 26.66 ppm): 14 chemical-shift based assignments, quality = 0.949, support = 6.48, residual support = 275.9: O QD1 LEU 57 - HG LEU 57 2.10 +/- 0.01 79.203% * 79.6739% (0.95 10.0 6.50 279.44) = 98.680% kept QG2 VAL 73 - HG3 ARG+ 74 5.84 +/- 0.68 4.279% * 19.5592% (0.94 1.0 4.98 8.95) = 1.309% kept QD1 ILE 79 - HG LEU 57 8.25 +/- 1.38 1.769% * 0.0797% (0.95 1.0 0.02 0.02) = 0.002% QD2 LEU 35 - HG LEU 57 8.13 +/- 2.05 8.740% * 0.0142% (0.17 1.0 0.02 0.02) = 0.002% QD1 ILE 79 - HG3 ARG+ 74 9.50 +/- 2.18 1.346% * 0.0799% (0.95 1.0 0.02 0.02) = 0.002% QG2 VAL 73 - HG LEU 57 9.62 +/- 1.66 1.049% * 0.0784% (0.93 1.0 0.02 0.02) = 0.001% QG2 VAL 4 - HG3 ARG+ 74 10.05 +/- 1.26 0.871% * 0.0799% (0.95 1.0 0.02 0.02) = 0.001% QG1 VAL 4 - HG3 ARG+ 74 10.56 +/- 1.24 0.745% * 0.0813% (0.97 1.0 0.02 0.02) = 0.001% QG1 VAL 82 - HG LEU 57 10.58 +/- 1.22 0.727% * 0.0493% (0.59 1.0 0.02 0.02) = 0.001% QD1 LEU 57 - HG3 ARG+ 74 13.19 +/- 1.23 0.361% * 0.0799% (0.95 1.0 0.02 0.02) = 0.000% QG1 VAL 4 - HG LEU 57 15.75 +/- 1.25 0.206% * 0.0811% (0.97 1.0 0.02 0.02) = 0.000% QG2 VAL 4 - HG LEU 57 16.02 +/- 1.12 0.188% * 0.0797% (0.95 1.0 0.02 0.02) = 0.000% QG1 VAL 82 - HG3 ARG+ 74 18.77 +/- 1.52 0.119% * 0.0494% (0.59 1.0 0.02 0.02) = 0.000% QD2 LEU 35 - HG3 ARG+ 74 13.08 +/- 1.65 0.397% * 0.0143% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 2490 (0.37, 0.95, 26.66 ppm): 2 chemical-shift based assignments, quality = 0.968, support = 6.0, residual support = 204.4: O T HB3 ARG+ 74 - HG3 ARG+ 74 2.70 +/- 0.26 98.848% * 99.0121% (0.97 10.0 10.00 6.00 204.41) = 99.988% kept T HB3 ARG+ 74 - HG LEU 57 12.67 +/- 1.47 1.152% * 0.9879% (0.97 1.0 10.00 0.02 0.02) = 0.012% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 2491 (0.13, 0.95, 26.66 ppm): 2 chemical-shift based assignments, quality = 0.966, support = 7.32, residual support = 279.4: O T QD2 LEU 57 - HG LEU 57 2.11 +/- 0.02 99.240% * 99.0077% (0.97 10.0 10.00 7.32 279.44) = 99.992% kept T QD2 LEU 57 - HG3 ARG+ 74 11.18 +/- 1.11 0.760% * 0.9923% (0.97 1.0 10.00 0.02 0.02) = 0.008% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 2492 (1.40, 3.32, 42.84 ppm): 9 chemical-shift based assignments, quality = 0.415, support = 5.72, residual support = 204.4: O T HB2 ARG+ 74 - HD2 ARG+ 74 3.47 +/- 0.41 83.205% * 99.5878% (0.41 10.0 10.00 5.72 204.41) = 99.990% kept QG2 THR 10 - HD2 ARG+ 74 13.29 +/- 1.10 1.808% * 0.1018% (0.42 1.0 1.00 0.02 0.02) = 0.002% HG3 LYS+ 66 - HD2 ARG+ 74 11.99 +/- 2.33 3.761% * 0.0463% (0.19 1.0 1.00 0.02 0.02) = 0.002% HG2 LYS+ 58 - HD2 ARG+ 74 10.13 +/- 1.37 4.436% * 0.0319% (0.13 1.0 1.00 0.02 0.02) = 0.002% QB ALA 65 - HD2 ARG+ 74 14.55 +/- 1.85 1.469% * 0.0862% (0.36 1.0 1.00 0.02 0.02) = 0.002% HG2 LYS+ 66 - HD2 ARG+ 74 12.74 +/- 2.48 2.865% * 0.0424% (0.18 1.0 1.00 0.02 0.02) = 0.001% HG LEU 28 - HD2 ARG+ 74 13.50 +/- 1.60 1.805% * 0.0181% (0.08 1.0 1.00 0.02 0.02) = 0.000% QB ALA 13 - HD2 ARG+ 74 21.09 +/- 2.03 0.477% * 0.0230% (0.10 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 119 - HD2 ARG+ 74 61.11 +/-19.08 0.175% * 0.0626% (0.26 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 2493 (1.16, 0.95, 26.66 ppm): 18 chemical-shift based assignments, quality = 0.923, support = 6.18, residual support = 219.3: O T HG2 ARG+ 74 - HG3 ARG+ 74 1.75 +/- 0.00 73.062% * 53.2871% (0.95 10.0 10.00 6.00 204.41) = 80.072% kept O T HB3 LEU 57 - HG LEU 57 2.74 +/- 0.30 21.380% * 45.3074% (0.81 10.0 10.00 6.89 279.44) = 19.922% kept T HG2 ARG+ 74 - HG LEU 57 14.37 +/- 1.32 0.145% * 0.5317% (0.95 1.0 10.00 0.02 0.02) = 0.002% T HB3 LEU 57 - HG3 ARG+ 74 14.13 +/- 1.46 0.156% * 0.4541% (0.81 1.0 10.00 0.02 0.02) = 0.001% T HG13 ILE 48 - HG LEU 57 9.75 +/- 1.06 0.499% * 0.0837% (0.15 1.0 10.00 0.02 0.02) = 0.001% HB3 LEU 68 - HG3 ARG+ 74 7.25 +/- 1.62 2.062% * 0.0095% (0.17 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HG LEU 57 8.17 +/- 1.09 0.846% * 0.0228% (0.41 1.0 1.00 0.02 0.02) = 0.000% T HG13 ILE 48 - HG3 ARG+ 74 18.38 +/- 1.92 0.073% * 0.0839% (0.15 1.0 10.00 0.02 0.02) = 0.000% HG3 ARG+ 78 - HG LEU 57 9.91 +/- 1.66 0.602% * 0.0095% (0.17 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HG3 ARG+ 74 12.67 +/- 1.35 0.217% * 0.0228% (0.41 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 111 - HG LEU 57 35.70 +/-11.13 0.093% * 0.0523% (0.93 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 78 - HG3 ARG+ 74 11.85 +/- 1.71 0.315% * 0.0095% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 68 - HG LEU 57 11.33 +/- 1.18 0.301% * 0.0095% (0.17 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 42 - HG LEU 57 15.03 +/- 1.65 0.132% * 0.0151% (0.27 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 111 - HG3 ARG+ 74 38.55 +/-13.98 0.038% * 0.0525% (0.94 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 42 - HG3 ARG+ 74 21.03 +/- 1.66 0.045% * 0.0151% (0.27 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 118 - HG3 ARG+ 74 57.74 +/-18.55 0.023% * 0.0168% (0.30 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 118 - HG LEU 57 55.38 +/-14.87 0.011% * 0.0167% (0.30 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 2494 (0.93, 1.16, 26.66 ppm): 12 chemical-shift based assignments, quality = 0.587, support = 5.98, residual support = 202.5: O T HG3 ARG+ 74 - HG2 ARG+ 74 1.75 +/- 0.00 87.626% * 86.3522% (0.59 10.0 10.00 6.00 204.41) = 99.035% kept QG1 VAL 73 - HG2 ARG+ 74 6.33 +/- 1.57 5.998% * 12.2389% (0.44 1.0 1.00 3.83 8.95) = 0.961% kept T HG LEU 57 - HG2 ARG+ 74 14.37 +/- 1.32 0.174% * 0.8060% (0.55 1.0 10.00 0.02 0.02) = 0.002% T HG LEU 57 - HG13 ILE 48 9.75 +/- 1.06 0.598% * 0.1391% (0.09 1.0 10.00 0.02 0.02) = 0.001% QD1 LEU 37 - HG13 ILE 48 9.17 +/- 2.12 1.625% * 0.0227% (0.15 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 39 - HG13 ILE 48 7.97 +/- 2.70 2.629% * 0.0110% (0.08 1.0 1.00 0.02 0.02) = 0.000% T HG3 ARG+ 74 - HG13 ILE 48 18.38 +/- 1.92 0.087% * 0.1490% (0.10 1.0 10.00 0.02 0.02) = 0.000% QD1 LEU 37 - HG2 ARG+ 74 18.12 +/- 1.50 0.087% * 0.1314% (0.90 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 73 - HG13 ILE 48 10.68 +/- 3.50 0.795% * 0.0110% (0.08 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 39 - HG2 ARG+ 74 17.24 +/- 2.08 0.108% * 0.0638% (0.44 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 97 - HG2 ARG+ 74 23.56 +/- 6.39 0.087% * 0.0638% (0.44 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 97 - HG13 ILE 48 17.81 +/- 4.74 0.187% * 0.0110% (0.08 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 2495 (0.36, 1.16, 26.66 ppm): 4 chemical-shift based assignments, quality = 0.667, support = 6.0, residual support = 204.4: O T HB3 ARG+ 74 - HG2 ARG+ 74 2.78 +/- 0.24 84.865% * 99.9246% (0.67 10.0 10.00 6.00 204.41) = 99.998% kept QD2 LEU 31 - HG13 ILE 48 6.88 +/- 1.37 12.794% * 0.0086% (0.06 1.0 1.00 0.02 0.02) = 0.001% QD2 LEU 31 - HG2 ARG+ 74 10.91 +/- 1.20 1.784% * 0.0496% (0.33 1.0 1.00 0.02 0.02) = 0.001% HB3 ARG+ 74 - HG13 ILE 48 16.86 +/- 2.01 0.557% * 0.0172% (0.12 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 2496 (4.91, 3.34, 51.57 ppm): 1 chemical-shift based assignment, quality = 0.427, support = 0.02, residual support = 0.02: HA GLU- 60 - HA ARG+ 74 15.04 +/- 1.58 100.000% *100.0000% (0.43 0.02 0.02) = 100.000% kept Distance limit 4.10 A violated in 20 structures by 10.94 A, eliminated. Peak unassigned. Peak 2497 (6.44, 3.34, 51.57 ppm): 1 chemical-shift based assignment, quality = 0.728, support = 5.49, residual support = 28.5: T QE TYR 5 - HA ARG+ 74 2.80 +/- 0.49 100.000% *100.0000% (0.73 10.00 5.49 28.45) = 100.000% kept Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 2498 (6.69, 3.34, 51.57 ppm): 2 chemical-shift based assignments, quality = 0.31, support = 6.15, residual support = 28.3: T QD TYR 5 - HA ARG+ 74 3.15 +/- 0.81 94.085% * 93.9497% (0.31 10.00 6.17 28.45) = 99.597% kept T QD PHE 51 - HA ARG+ 74 10.35 +/- 0.97 5.915% * 6.0503% (0.13 10.00 0.30 0.02) = 0.403% kept Distance limit 4.79 A violated in 0 structures by 0.04 A, kept. Peak 2499 (7.58, 3.34, 51.57 ppm): 4 chemical-shift based assignments, quality = 0.485, support = 7.3, residual support = 90.1: O HN ASP- 75 - HA ARG+ 74 2.73 +/- 0.43 85.050% * 85.4217% (0.49 10.0 7.36 91.04) = 97.682% kept HN TYR 77 - HA ARG+ 74 5.58 +/- 0.64 11.914% * 14.4494% (0.34 1.0 4.88 52.22) = 2.315% kept HE21 GLN 56 - HA ARG+ 74 11.75 +/- 1.49 1.887% * 0.1057% (0.60 1.0 0.02 0.02) = 0.003% HN LYS+ 21 - HA ARG+ 74 12.18 +/- 1.33 1.150% * 0.0231% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 2500 (4.91, 1.40, 33.78 ppm): 1 chemical-shift based assignment, quality = 0.561, support = 0.02, residual support = 0.02: HA GLU- 60 - HB2 ARG+ 74 14.49 +/- 1.65 100.000% *100.0000% (0.56 0.02 0.02) = 100.000% kept Distance limit 4.77 A violated in 20 structures by 9.71 A, eliminated. Peak unassigned. Peak 2501 (7.60, 1.40, 33.78 ppm): 4 chemical-shift based assignments, quality = 0.963, support = 7.45, residual support = 82.8: HN ASP- 75 - HB2 ARG+ 74 3.22 +/- 0.67 63.981% * 65.1807% (0.98 8.17 91.04) = 78.768% kept HN TYR 77 - HB2 ARG+ 74 4.36 +/- 0.50 32.459% * 34.6150% (0.89 4.80 52.22) = 21.222% kept HE21 GLN 56 - HB2 ARG+ 74 9.66 +/- 1.53 3.351% * 0.1596% (0.98 0.02 0.02) = 0.010% HD21 ASN 88 - HB2 ARG+ 74 22.92 +/- 2.55 0.209% * 0.0448% (0.28 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.01 A, kept. Peak 2502 (6.82, 1.40, 33.78 ppm): 1 chemical-shift based assignment, quality = 0.561, support = 5.78, residual support = 52.2: T QE TYR 77 - HB2 ARG+ 74 2.78 +/- 0.52 100.000% *100.0000% (0.56 10.00 5.78 52.22) = 100.000% kept Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 2503 (4.91, 0.37, 33.78 ppm): 1 chemical-shift based assignment, quality = 0.561, support = 0.02, residual support = 0.02: HA GLU- 60 - HB3 ARG+ 74 14.45 +/- 1.85 100.000% *100.0000% (0.56 0.02 0.02) = 100.000% kept Distance limit 4.39 A violated in 20 structures by 10.06 A, eliminated. Peak unassigned. Peak 2504 (6.83, 0.37, 33.78 ppm): 1 chemical-shift based assignment, quality = 0.794, support = 6.6, residual support = 52.2: T QE TYR 77 - HB3 ARG+ 74 2.94 +/- 0.71 100.000% *100.0000% (0.79 10.00 6.60 52.22) = 100.000% kept Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 2505 (6.92, 0.37, 33.78 ppm): 4 chemical-shift based assignments, quality = 0.72, support = 3.05, residual support = 52.2: QD TYR 77 - HB3 ARG+ 74 3.19 +/- 0.69 91.123% * 98.2589% (0.72 3.05 52.22) = 99.949% kept QD TYR 22 - HB3 ARG+ 74 9.49 +/- 1.17 4.680% * 0.7697% (0.86 0.02 0.02) = 0.040% HN GLY 59 - HB3 ARG+ 74 10.67 +/- 1.54 3.791% * 0.1756% (0.20 0.02 0.02) = 0.007% HD22 ASN 88 - HB3 ARG+ 74 23.03 +/- 2.56 0.406% * 0.7958% (0.89 0.02 0.02) = 0.004% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 2506 (7.59, 0.37, 33.78 ppm): 3 chemical-shift based assignments, quality = 0.83, support = 6.84, residual support = 84.5: HN ASP- 75 - HB3 ARG+ 74 3.42 +/- 0.88 69.883% * 63.4208% (0.86 7.17 91.04) = 83.145% kept HN TYR 77 - HB3 ARG+ 74 5.11 +/- 0.89 24.665% * 36.3823% (0.68 5.19 52.22) = 16.835% kept HE21 GLN 56 - HB3 ARG+ 74 9.86 +/- 1.72 5.452% * 0.1968% (0.96 0.02 0.02) = 0.020% Distance limit 4.05 A violated in 0 structures by 0.01 A, kept. Peak 2507 (6.83, 1.16, 26.66 ppm): 2 chemical-shift based assignments, quality = 0.777, support = 4.73, residual support = 52.2: QE TYR 77 - HG2 ARG+ 74 4.07 +/- 0.74 95.516% * 99.9271% (0.78 4.73 52.22) = 99.997% kept QE TYR 77 - HG13 ILE 48 13.78 +/- 1.66 4.484% * 0.0729% (0.13 0.02 0.02) = 0.003% Distance limit 5.17 A violated in 0 structures by 0.02 A, kept. Peak 2509 (7.60, 1.16, 26.66 ppm): 10 chemical-shift based assignments, quality = 0.941, support = 6.74, residual support = 85.0: HN ASP- 75 - HG2 ARG+ 74 3.29 +/- 0.98 65.990% * 60.9090% (0.94 7.17 91.04) = 84.344% kept HN TYR 77 - HG2 ARG+ 74 5.99 +/- 1.17 19.252% * 38.7110% (0.97 4.41 52.22) = 15.639% kept HE21 GLN 56 - HG2 ARG+ 74 10.80 +/- 1.59 3.715% * 0.1527% (0.84 0.02 0.02) = 0.012% HN TYR 77 - HG13 ILE 48 15.06 +/- 2.18 2.541% * 0.0303% (0.17 0.02 0.02) = 0.002% HD21 ASN 88 - HG13 ILE 48 12.91 +/- 3.30 4.628% * 0.0148% (0.08 0.02 0.02) = 0.001% HN ASP- 75 - HG13 ILE 48 17.65 +/- 2.18 0.994% * 0.0293% (0.16 0.02 0.02) = 0.001% HE21 GLN 56 - HG13 ILE 48 17.76 +/- 1.74 0.965% * 0.0263% (0.15 0.02 0.02) = 0.001% HD21 ASN 88 - HG2 ARG+ 74 24.74 +/- 2.47 0.230% * 0.0857% (0.47 0.02 0.02) = 0.000% HN PHE 16 - HG2 ARG+ 74 20.56 +/- 2.15 0.439% * 0.0348% (0.19 0.02 0.02) = 0.000% HN PHE 16 - HG13 ILE 48 15.75 +/- 3.21 1.247% * 0.0060% (0.03 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 2510 (4.38, 0.95, 26.66 ppm): 14 chemical-shift based assignments, quality = 0.917, support = 9.47, residual support = 165.8: HA LYS+ 58 - HG LEU 57 4.95 +/- 0.72 40.677% * 88.3126% (0.96 9.63 170.62) = 94.713% kept HA GLN 56 - HG LEU 57 6.48 +/- 0.27 19.708% * 9.8656% (0.15 6.91 81.12) = 5.126% kept HA ASP- 70 - HG LEU 57 12.65 +/- 2.77 3.483% * 0.5495% (0.59 0.10 0.02) = 0.050% HA VAL 4 - HG3 ARG+ 74 10.18 +/- 1.51 6.808% * 0.1664% (0.87 0.02 0.02) = 0.030% HA ASP- 70 - HG3 ARG+ 74 9.57 +/- 2.20 9.710% * 0.1125% (0.59 0.02 0.02) = 0.029% HA LYS+ 58 - HG3 ARG+ 74 11.79 +/- 1.65 4.025% * 0.1839% (0.96 0.02 0.02) = 0.020% HB2 SER 67 - HG3 ARG+ 74 11.39 +/- 2.08 4.848% * 0.0903% (0.47 0.02 0.02) = 0.012% HB2 SER 67 - HG LEU 57 13.31 +/- 1.72 2.367% * 0.0901% (0.47 0.02 0.02) = 0.006% HA VAL 4 - HG LEU 57 16.64 +/- 1.11 1.194% * 0.1660% (0.87 0.02 0.02) = 0.005% HA GLN 56 - HG3 ARG+ 74 12.43 +/- 1.67 3.462% * 0.0286% (0.15 0.02 0.02) = 0.003% HA ARG+ 110 - HG LEU 57 40.47 +/-12.59 0.516% * 0.1709% (0.89 0.02 0.02) = 0.002% HA ALA 65 - HG LEU 57 14.92 +/- 2.11 1.874% * 0.0462% (0.24 0.02 0.02) = 0.002% HA ARG+ 110 - HG3 ARG+ 74 44.18 +/-15.97 0.404% * 0.1712% (0.90 0.02 0.02) = 0.002% HA ALA 65 - HG3 ARG+ 74 18.22 +/- 1.75 0.923% * 0.0463% (0.24 0.02 0.02) = 0.001% Distance limit 4.91 A violated in 0 structures by 0.17 A, kept. Peak 2511 (4.92, 0.95, 26.66 ppm): 2 chemical-shift based assignments, quality = 0.33, support = 1.28, residual support = 9.24: HA GLU- 60 - HG LEU 57 4.71 +/- 0.93 96.461% * 98.4577% (0.33 1.28 9.24) = 99.943% kept HA GLU- 60 - HG3 ARG+ 74 16.03 +/- 1.76 3.539% * 1.5423% (0.33 0.02 0.02) = 0.057% Distance limit 4.94 A violated in 1 structures by 0.27 A, kept. Peak 2512 (6.89, 0.95, 26.66 ppm): 4 chemical-shift based assignments, quality = 0.768, support = 9.2, residual support = 120.7: HN GLY 59 - HG LEU 57 3.32 +/- 0.40 87.709% * 80.3670% (0.78 9.26 121.43) = 98.301% kept HE22 GLN 56 - HG LEU 57 9.81 +/- 1.39 6.251% * 19.3850% (0.33 5.25 81.12) = 1.690% kept HN GLY 59 - HG3 ARG+ 74 12.22 +/- 1.40 2.236% * 0.1739% (0.78 0.02 0.02) = 0.005% HE22 GLN 56 - HG3 ARG+ 74 10.90 +/- 2.05 3.804% * 0.0741% (0.33 0.02 0.02) = 0.004% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 2513 (7.60, 0.95, 26.66 ppm): 10 chemical-shift based assignments, quality = 0.933, support = 6.65, residual support = 86.8: HN ASP- 75 - HG3 ARG+ 74 3.56 +/- 1.11 58.687% * 48.1931% (0.94 7.17 91.04) = 84.649% kept HN TYR 77 - HG3 ARG+ 74 6.26 +/- 0.99 15.684% * 19.8206% (0.97 2.85 52.22) = 9.304% kept HE21 GLN 56 - HG LEU 57 9.27 +/- 0.91 6.377% * 31.4021% (0.84 5.21 81.12) = 5.994% kept HE21 GLN 56 - HG3 ARG+ 74 10.58 +/- 2.12 5.464% * 0.1208% (0.84 0.02 0.02) = 0.020% HD21 ASN 88 - HG LEU 57 15.80 +/- 3.92 7.875% * 0.0676% (0.47 0.02 0.02) = 0.016% HN TYR 77 - HG LEU 57 12.48 +/- 0.96 2.264% * 0.1387% (0.97 0.02 0.02) = 0.009% HN ASP- 75 - HG LEU 57 14.84 +/- 1.18 1.438% * 0.1341% (0.93 0.02 0.02) = 0.006% HN PHE 16 - HG LEU 57 16.35 +/- 3.36 1.348% * 0.0275% (0.19 0.02 0.02) = 0.001% HD21 ASN 88 - HG3 ARG+ 74 24.73 +/- 2.60 0.285% * 0.0678% (0.47 0.02 0.02) = 0.001% HN PHE 16 - HG3 ARG+ 74 20.71 +/- 2.18 0.578% * 0.0276% (0.19 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 2514 (4.78, 3.32, 42.84 ppm): 1 chemical-shift based assignment, quality = 0.107, support = 0.02, residual support = 0.02: HA GLN 49 - HD2 ARG+ 74 15.06 +/- 1.16 100.000% *100.0000% (0.11 0.02 0.02) = 100.000% kept Distance limit 4.45 A violated in 20 structures by 10.61 A, eliminated. Peak unassigned. Peak 2515 (6.45, 3.32, 42.84 ppm): 1 chemical-shift based assignment, quality = 0.373, support = 2.75, residual support = 28.5: QE TYR 5 - HD2 ARG+ 74 3.50 +/- 0.95 100.000% *100.0000% (0.37 2.75 28.45) = 100.000% kept Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 2516 (7.60, 3.32, 42.84 ppm): 4 chemical-shift based assignments, quality = 0.422, support = 6.8, residual support = 87.5: HN ASP- 75 - HD2 ARG+ 74 3.35 +/- 1.10 81.439% * 62.8894% (0.43 7.03 91.04) = 90.880% kept HN TYR 77 - HD2 ARG+ 74 6.75 +/- 0.94 13.914% * 36.8813% (0.39 4.55 52.22) = 9.106% kept HE21 GLN 56 - HD2 ARG+ 74 11.75 +/- 1.68 4.337% * 0.1790% (0.43 0.02 0.02) = 0.014% HD21 ASN 88 - HD2 ARG+ 74 25.52 +/- 2.23 0.310% * 0.0502% (0.12 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 2517 (7.60, 2.91, 42.84 ppm): 4 chemical-shift based assignments, quality = 0.423, support = 6.93, residual support = 88.7: HN ASP- 75 - HD3 ARG+ 74 3.63 +/- 0.57 83.205% * 71.8433% (0.43 7.17 91.04) = 94.060% kept HN TYR 77 - HD3 ARG+ 74 7.01 +/- 0.93 13.508% * 27.9001% (0.39 3.08 52.22) = 5.930% kept HE21 GLN 56 - HD3 ARG+ 74 11.93 +/- 1.80 2.983% * 0.2004% (0.43 0.02 0.02) = 0.009% HD21 ASN 88 - HD3 ARG+ 74 25.65 +/- 2.41 0.305% * 0.0562% (0.12 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 2518 (8.60, 0.95, 26.66 ppm): 10 chemical-shift based assignments, quality = 0.904, support = 8.18, residual support = 266.1: HN LEU 57 - HG LEU 57 4.37 +/- 0.20 62.525% * 86.5689% (0.92 8.50 279.44) = 95.208% kept HN LEU 61 - HG LEU 57 6.52 +/- 0.89 21.987% * 12.2934% (0.67 1.66 0.43) = 4.754% kept HN LEU 57 - HG3 ARG+ 74 13.16 +/- 1.61 2.736% * 0.2040% (0.92 0.02 0.02) = 0.010% HN VAL 82 - HG LEU 57 11.16 +/- 1.30 4.556% * 0.0808% (0.36 0.02 0.02) = 0.006% HN MET 1 - HG3 ARG+ 74 14.75 +/- 3.00 2.511% * 0.1395% (0.63 0.02 0.02) = 0.006% HN GLU- 19 - HG LEU 57 16.80 +/- 2.84 1.899% * 0.1723% (0.78 0.02 0.02) = 0.006% HN GLU- 19 - HG3 ARG+ 74 16.15 +/- 2.05 1.507% * 0.1727% (0.78 0.02 0.02) = 0.005% HN LEU 61 - HG3 ARG+ 74 16.87 +/- 2.16 1.299% * 0.1482% (0.67 0.02 0.02) = 0.003% HN VAL 82 - HG3 ARG+ 74 20.45 +/- 1.29 0.638% * 0.0810% (0.36 0.02 0.02) = 0.001% HN MET 1 - HG LEU 57 25.18 +/- 1.27 0.340% * 0.1392% (0.63 0.02 0.02) = 0.001% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 2519 (9.47, 0.95, 26.66 ppm): 4 chemical-shift based assignments, quality = 0.703, support = 11.2, residual support = 170.6: HN LYS+ 58 - HG LEU 57 3.67 +/- 0.36 90.854% * 99.4126% (0.70 11.19 170.62) = 99.981% kept HN LYS+ 58 - HG3 ARG+ 74 10.91 +/- 1.37 4.336% * 0.1781% (0.70 0.02 0.02) = 0.009% HN THR 10 - HG LEU 57 11.70 +/- 1.66 3.656% * 0.2044% (0.81 0.02 0.02) = 0.008% HN THR 10 - HG3 ARG+ 74 16.23 +/- 1.25 1.154% * 0.2049% (0.81 0.02 0.02) = 0.003% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 2520 (4.32, 2.67, 42.84 ppm): 9 chemical-shift based assignments, quality = 0.767, support = 2.92, residual support = 41.1: O T HA ASP- 75 - HB2 ASP- 75 2.71 +/- 0.24 94.471% * 99.5237% (0.77 10.0 10.00 2.92 41.15) = 99.996% kept HA LYS+ 69 - HB2 ASP- 75 10.29 +/- 1.41 2.594% * 0.0657% (0.51 1.0 1.00 0.02 0.02) = 0.002% HA ASP- 55 - HB2 ASP- 75 13.34 +/- 1.89 1.307% * 0.0995% (0.77 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 66 - HB2 ASP- 75 17.67 +/- 0.90 0.367% * 0.0575% (0.44 1.0 1.00 0.02 0.02) = 0.000% HA SER 95 - HB2 ASP- 75 28.97 +/- 7.24 0.176% * 0.1006% (0.78 1.0 1.00 0.02 0.02) = 0.000% HA ASN 29 - HB2 ASP- 75 19.47 +/- 1.19 0.275% * 0.0494% (0.38 1.0 1.00 0.02 0.02) = 0.000% HA VAL 82 - HB2 ASP- 75 21.26 +/- 1.28 0.206% * 0.0657% (0.51 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 27 - HB2 ASP- 75 17.83 +/- 1.31 0.392% * 0.0201% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA ALA 65 - HB2 ASP- 75 21.19 +/- 0.75 0.212% * 0.0178% (0.14 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 2521 (4.33, 2.60, 42.84 ppm): 9 chemical-shift based assignments, quality = 0.767, support = 3.58, residual support = 41.1: O T HA ASP- 75 - HB3 ASP- 75 2.64 +/- 0.27 94.036% * 98.0929% (0.77 10.0 10.00 3.58 41.15) = 99.986% kept T HA ASP- 55 - HB3 ASP- 75 13.60 +/- 1.81 0.958% * 0.8359% (0.65 1.0 10.00 0.02 0.02) = 0.009% HA LYS+ 69 - HB3 ASP- 75 9.24 +/- 1.25 2.779% * 0.0868% (0.68 1.0 1.00 0.02 0.02) = 0.003% T HA ASN 29 - HB3 ASP- 75 18.92 +/- 1.18 0.274% * 0.7267% (0.57 1.0 10.00 0.02 0.02) = 0.002% HA LYS+ 66 - HB3 ASP- 75 16.74 +/- 0.95 0.394% * 0.0801% (0.63 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 67 - HB3 ASP- 75 12.42 +/- 0.98 1.002% * 0.0154% (0.12 1.0 1.00 0.02 0.02) = 0.000% HA SER 95 - HB3 ASP- 75 29.28 +/- 7.10 0.141% * 0.0868% (0.68 1.0 1.00 0.02 0.02) = 0.000% HA VAL 82 - HB3 ASP- 75 21.62 +/- 1.26 0.195% * 0.0411% (0.32 1.0 1.00 0.02 0.02) = 0.000% HA ALA 65 - HB3 ASP- 75 20.35 +/- 0.84 0.220% * 0.0341% (0.27 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 2522 (2.59, 4.33, 56.75 ppm): 8 chemical-shift based assignments, quality = 0.903, support = 3.69, residual support = 44.3: O T HB3 ASP- 75 - HA ASP- 75 2.64 +/- 0.27 41.228% * 73.9894% (0.90 10.0 10.00 3.58 41.15) = 79.627% kept HB3 TYR 5 - HA ASP- 75 2.70 +/- 0.70 43.039% * 16.0695% (0.93 1.0 1.00 4.24 61.80) = 18.054% kept HB3 ASP- 6 - HA ASP- 75 5.03 +/- 0.92 9.613% * 9.2010% (0.67 1.0 1.00 3.34 15.15) = 2.309% kept QE LYS+ 99 - HA ASP- 75 25.15 +/- 9.13 5.009% * 0.0519% (0.63 1.0 1.00 0.02 0.02) = 0.007% T QB ASN 29 - HA ASP- 75 16.43 +/- 0.99 0.189% * 0.4861% (0.59 1.0 10.00 0.02 0.02) = 0.002% QG MET 18 - HA ASP- 75 12.76 +/- 1.75 0.572% * 0.0422% (0.52 1.0 1.00 0.02 0.02) = 0.001% HB3 HIS 80 - HA ASP- 75 14.51 +/- 0.88 0.274% * 0.0800% (0.98 1.0 1.00 0.02 0.02) = 0.001% HB3 ASP- 93 - HA ASP- 75 25.77 +/- 5.14 0.076% * 0.0800% (0.98 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 2523 (2.68, 4.33, 56.75 ppm): 5 chemical-shift based assignments, quality = 0.818, support = 2.92, residual support = 41.1: O T HB2 ASP- 75 - HA ASP- 75 2.71 +/- 0.24 98.371% * 99.8324% (0.82 10.0 10.00 2.92 41.15) = 99.999% kept QB ASP- 105 - HA ASP- 75 29.81 +/-10.85 1.110% * 0.0266% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA ASP- 75 24.46 +/- 1.24 0.143% * 0.0725% (0.59 1.0 1.00 0.02 0.02) = 0.000% QB ASP- 112 - HA ASP- 75 43.76 +/-14.65 0.157% * 0.0449% (0.37 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 93 - HA ASP- 75 25.34 +/- 5.07 0.219% * 0.0237% (0.19 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 2524 (6.71, 2.67, 42.84 ppm): 2 chemical-shift based assignments, quality = 0.722, support = 4.96, residual support = 61.8: QD TYR 5 - HB2 ASP- 75 3.74 +/- 0.54 96.736% * 99.7182% (0.72 4.96 61.80) = 99.990% kept QD PHE 51 - HB2 ASP- 75 12.22 +/- 0.49 3.264% * 0.2818% (0.51 0.02 0.02) = 0.010% Distance limit 4.35 A violated in 0 structures by 0.02 A, kept. Peak 2525 (7.59, 2.67, 42.84 ppm): 3 chemical-shift based assignments, quality = 0.648, support = 5.14, residual support = 40.0: O HN ASP- 75 - HB2 ASP- 75 3.26 +/- 0.56 76.665% * 87.8656% (0.65 10.0 5.21 41.15) = 96.170% kept HN TYR 77 - HB2 ASP- 75 5.28 +/- 0.26 22.281% * 12.0349% (0.51 1.0 3.54 10.10) = 3.828% kept HE21 GLN 56 - HB2 ASP- 75 14.61 +/- 1.30 1.054% * 0.0995% (0.74 1.0 0.02 0.02) = 0.001% Distance limit 3.51 A violated in 0 structures by 0.05 A, kept. Peak 2526 (9.23, 2.67, 42.84 ppm): 3 chemical-shift based assignments, quality = 0.537, support = 4.32, residual support = 19.1: HN GLY 76 - HB2 ASP- 75 3.81 +/- 0.52 44.438% * 55.4992% (0.51 5.05 22.96) = 50.522% kept HN ASP- 6 - HB2 ASP- 75 3.54 +/- 1.16 54.655% * 44.1870% (0.57 3.58 15.15) = 49.472% kept HN HIS 80 - HB2 ASP- 75 14.54 +/- 0.77 0.907% * 0.3138% (0.72 0.02 0.02) = 0.006% Distance limit 3.93 A violated in 0 structures by 0.04 A, kept. Peak 2527 (6.71, 2.60, 42.84 ppm): 2 chemical-shift based assignments, quality = 0.781, support = 7.25, residual support = 61.8: T QD TYR 5 - HB3 ASP- 75 2.85 +/- 0.77 97.869% * 99.1092% (0.78 10.00 7.25 61.80) = 99.980% kept T QD PHE 51 - HB3 ASP- 75 12.36 +/- 0.53 2.131% * 0.8908% (0.70 10.00 0.02 0.02) = 0.020% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 2528 (7.60, 2.60, 42.84 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 6.32, residual support = 40.0: O HN ASP- 75 - HB3 ASP- 75 2.73 +/- 0.48 86.221% * 80.1600% (0.77 10.0 6.35 41.15) = 96.460% kept HN TYR 77 - HB3 ASP- 75 5.59 +/- 0.27 12.846% * 19.7380% (0.68 1.0 5.56 10.10) = 3.539% kept HE21 GLN 56 - HB3 ASP- 75 14.52 +/- 1.28 0.789% * 0.0816% (0.78 1.0 0.02 0.02) = 0.001% HD21 ASN 88 - HB3 ASP- 75 24.80 +/- 2.21 0.143% * 0.0204% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 2529 (9.24, 2.60, 42.84 ppm): 3 chemical-shift based assignments, quality = 0.703, support = 4.79, residual support = 18.6: HN ASP- 6 - HB3 ASP- 75 3.75 +/- 1.27 58.422% * 47.0106% (0.72 4.41 15.15) = 56.241% kept HN GLY 76 - HB3 ASP- 75 4.36 +/- 0.26 40.499% * 52.7586% (0.68 5.27 22.96) = 43.754% kept HN HIS 80 - HB3 ASP- 75 14.71 +/- 0.79 1.079% * 0.2308% (0.78 0.02 0.02) = 0.005% Distance limit 3.91 A violated in 0 structures by 0.07 A, kept. Peak 2530 (5.41, 4.33, 56.75 ppm): 2 chemical-shift based assignments, quality = 0.945, support = 5.55, residual support = 61.8: HA TYR 5 - HA ASP- 75 3.26 +/- 0.57 87.060% * 99.8187% (0.95 5.55 61.80) = 99.973% kept HA LYS+ 21 - HA ASP- 75 6.82 +/- 0.89 12.940% * 0.1813% (0.48 0.02 0.02) = 0.027% Distance limit 4.22 A violated in 0 structures by 0.01 A, kept. Peak 2531 (6.71, 4.33, 56.75 ppm): 2 chemical-shift based assignments, quality = 0.904, support = 7.57, residual support = 61.8: T QD TYR 5 - HA ASP- 75 2.79 +/- 0.66 97.561% * 99.9300% (0.90 10.00 7.57 61.80) = 99.998% kept QD PHE 51 - HA ASP- 75 10.61 +/- 0.41 2.439% * 0.0700% (0.63 1.00 0.02 0.02) = 0.002% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 2532 (7.60, 4.33, 56.75 ppm): 5 chemical-shift based assignments, quality = 0.961, support = 5.52, residual support = 38.5: O HN ASP- 75 - HA ASP- 75 2.78 +/- 0.13 65.809% * 84.5360% (0.96 10.0 5.70 41.15) = 91.628% kept HN TYR 77 - HA ASP- 75 3.57 +/- 0.33 33.147% * 15.3328% (0.97 1.0 3.59 10.10) = 8.371% kept HE21 GLN 56 - HA ASP- 75 13.54 +/- 1.13 0.617% * 0.0773% (0.88 1.0 0.02 0.02) = 0.001% HD21 ASN 88 - HA ASP- 75 22.50 +/- 2.57 0.147% * 0.0387% (0.44 1.0 0.02 0.02) = 0.000% HN PHE 16 - HA ASP- 75 18.03 +/- 1.93 0.280% * 0.0151% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 2533 (8.69, 4.33, 56.75 ppm): 2 chemical-shift based assignments, quality = 0.953, support = 0.02, residual support = 0.02: HN SER 67 - HA ASP- 75 13.36 +/- 0.74 58.868% * 51.1665% (0.97 0.02 0.02) = 59.994% kept HN ALA 81 - HA ASP- 75 15.22 +/- 1.15 41.132% * 48.8335% (0.93 0.02 0.02) = 40.006% kept Distance limit 3.68 A violated in 20 structures by 8.76 A, eliminated. Peak unassigned. Peak 2534 (9.25, 4.33, 56.75 ppm): 3 chemical-shift based assignments, quality = 0.977, support = 5.41, residual support = 21.3: O HN GLY 76 - HA ASP- 75 2.32 +/- 0.16 51.221% * 77.8442% (0.98 10.0 5.33 22.96) = 78.848% kept HN ASP- 6 - HA ASP- 75 2.48 +/- 0.72 48.428% * 22.0858% (0.98 1.0 5.67 15.15) = 21.151% kept HN HIS 80 - HA ASP- 75 12.45 +/- 0.97 0.351% * 0.0700% (0.88 1.0 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 2535 (7.61, 4.20, 45.75 ppm): 5 chemical-shift based assignments, quality = 0.934, support = 4.16, residual support = 34.1: O HN TYR 77 - HA1 GLY 76 3.38 +/- 0.17 76.785% * 86.9529% (0.94 10.0 4.19 34.57) = 96.254% kept HN ASP- 75 - HA1 GLY 76 5.42 +/- 0.47 20.154% * 12.8864% (0.80 1.0 3.50 22.96) = 3.744% kept HE21 GLN 56 - HA1 GLY 76 12.73 +/- 1.71 1.802% * 0.0595% (0.64 1.0 0.02 0.02) = 0.002% HN PHE 16 - HA1 GLY 76 15.80 +/- 2.11 0.919% * 0.0345% (0.37 1.0 0.02 0.02) = 0.000% HD21 ASN 88 - HA1 GLY 76 21.59 +/- 2.17 0.340% * 0.0667% (0.72 1.0 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 2536 (9.25, 4.20, 45.75 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 3.92, residual support = 20.1: O HN GLY 76 - HA1 GLY 76 2.78 +/- 0.24 78.435% * 85.4667% (0.99 10.0 3.94 20.19) = 95.741% kept HN ASP- 6 - HA1 GLY 76 5.25 +/- 1.28 20.621% * 14.4565% (0.99 1.0 3.38 17.96) = 4.258% kept HN HIS 80 - HA1 GLY 76 12.21 +/- 0.78 0.945% * 0.0768% (0.89 1.0 0.02 0.02) = 0.001% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 2537 (7.60, 3.92, 45.75 ppm): 15 chemical-shift based assignments, quality = 0.981, support = 4.15, residual support = 34.0: O HN TYR 77 - HA2 GLY 76 3.29 +/- 0.16 50.493% * 84.4850% (0.98 10.0 4.19 34.57) = 95.787% kept HN ASP- 75 - HA2 GLY 76 5.78 +/- 0.63 12.056% * 14.1210% (0.97 1.0 3.38 22.96) = 3.823% kept HD21 ASN 88 - QA GLY 87 5.12 +/- 0.97 17.934% * 0.5956% (0.05 1.0 2.66 1.97) = 0.240% kept HD21 ASN 88 - QA GLY 86 6.20 +/- 1.46 14.295% * 0.4590% (0.31 1.0 0.35 0.02) = 0.147% kept HE21 GLN 56 - HA2 GLY 76 13.05 +/- 1.57 0.961% * 0.0764% (0.89 1.0 0.02 0.02) = 0.002% HN PHE 16 - HA2 GLY 76 15.05 +/- 2.18 0.739% * 0.0149% (0.17 1.0 0.02 0.02) = 0.000% HN TYR 77 - QA GLY 86 21.86 +/- 1.43 0.183% * 0.0584% (0.68 1.0 0.02 0.02) = 0.000% HN PHE 16 - QA GLY 86 13.61 +/- 2.42 0.925% * 0.0103% (0.12 1.0 0.02 0.02) = 0.000% HD21 ASN 88 - HA2 GLY 76 20.85 +/- 2.45 0.250% * 0.0382% (0.45 1.0 0.02 0.02) = 0.000% HE21 GLN 56 - QA GLY 86 23.43 +/- 2.09 0.154% * 0.0529% (0.62 1.0 0.02 0.02) = 0.000% HN ASP- 75 - QA GLY 86 25.12 +/- 1.45 0.119% * 0.0578% (0.67 1.0 0.02 0.02) = 0.000% HN PHE 16 - QA GLY 87 12.71 +/- 2.59 1.307% * 0.0017% (0.02 1.0 0.02 0.02) = 0.000% HN TYR 77 - QA GLY 87 20.67 +/- 1.63 0.223% * 0.0099% (0.12 1.0 0.02 0.02) = 0.000% HE21 GLN 56 - QA GLY 87 21.62 +/- 2.60 0.220% * 0.0089% (0.10 1.0 0.02 0.02) = 0.000% HN ASP- 75 - QA GLY 87 23.95 +/- 1.64 0.141% * 0.0098% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 2538 (9.24, 3.92, 45.75 ppm): 9 chemical-shift based assignments, quality = 0.865, support = 3.83, residual support = 20.1: O HN GLY 76 - HA2 GLY 76 2.49 +/- 0.27 72.565% * 86.1206% (0.86 10.0 3.88 20.19) = 94.832% kept HN ASP- 6 - HA2 GLY 76 4.96 +/- 1.35 25.116% * 13.5561% (0.92 1.0 2.96 17.96) = 5.166% kept HN HIS 80 - HA2 GLY 76 11.78 +/- 0.50 0.727% * 0.0993% (0.99 1.0 0.02 0.02) = 0.001% HN HIS 80 - QA GLY 86 14.29 +/- 1.16 0.451% * 0.0687% (0.69 1.0 0.02 0.02) = 0.000% HN HIS 80 - QA GLY 87 13.12 +/- 1.71 0.689% * 0.0116% (0.12 1.0 0.02 0.02) = 0.000% HN GLY 76 - QA GLY 86 22.67 +/- 1.73 0.110% * 0.0596% (0.60 1.0 0.02 0.02) = 0.000% HN ASP- 6 - QA GLY 86 23.43 +/- 1.90 0.100% * 0.0634% (0.63 1.0 0.02 0.02) = 0.000% HN GLY 76 - QA GLY 87 21.57 +/- 1.79 0.128% * 0.0101% (0.10 1.0 0.02 0.02) = 0.000% HN ASP- 6 - QA GLY 87 22.50 +/- 2.12 0.114% * 0.0107% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 2539 (2.60, 4.20, 45.75 ppm): 11 chemical-shift based assignments, quality = 0.924, support = 2.18, residual support = 20.9: HB3 ASP- 75 - HA1 GLY 76 5.57 +/- 0.41 30.179% * 49.5377% (0.96 2.65 22.96) = 52.227% kept HB3 ASP- 6 - HA1 GLY 76 5.55 +/- 1.73 30.549% * 34.4085% (0.97 1.81 17.96) = 36.721% kept HB3 TYR 5 - HA1 GLY 76 6.11 +/- 1.21 21.664% * 14.4099% (0.60 1.22 20.86) = 10.906% kept QE LYS+ 99 - HA1 GLY 76 24.77 +/- 9.01 7.131% * 0.3745% (0.96 0.02 0.02) = 0.093% HB3 HIS 80 - HA1 GLY 76 13.96 +/- 1.08 1.676% * 0.3242% (0.83 0.02 0.02) = 0.019% QG MET 18 - HA1 GLY 76 11.60 +/- 1.70 4.715% * 0.0768% (0.20 0.02 0.02) = 0.013% QB ASN 29 - HA1 GLY 76 18.91 +/- 1.79 0.657% * 0.3671% (0.94 0.02 0.02) = 0.008% HB3 ASP- 93 - HA1 GLY 76 24.90 +/- 6.02 0.485% * 0.2966% (0.76 0.02 0.02) = 0.005% QB MET 102 - HA1 GLY 76 27.10 +/- 9.77 1.346% * 0.0680% (0.17 0.02 0.02) = 0.003% HB3 ASP- 70 - HA1 GLY 76 17.07 +/- 1.25 1.020% * 0.0768% (0.20 0.02 0.02) = 0.003% HE2 LYS+ 32 - HA1 GLY 76 19.81 +/- 2.38 0.578% * 0.0599% (0.15 0.02 0.02) = 0.001% Distance limit 4.91 A violated in 0 structures by 0.08 A, kept. Peak 2540 (2.62, 3.92, 45.75 ppm): 30 chemical-shift based assignments, quality = 0.633, support = 1.97, residual support = 20.2: HB3 ASP- 6 - HA2 GLY 76 4.97 +/- 1.51 26.862% * 36.3444% (0.80 1.37 17.96) = 50.010% kept HB3 ASP- 75 - HA2 GLY 76 5.95 +/- 0.28 17.209% * 48.1143% (0.52 2.76 22.96) = 42.415% kept HB3 TYR 5 - HA2 GLY 76 6.03 +/- 0.97 14.391% * 9.7651% (0.17 1.68 20.86) = 7.199% kept QE LYS+ 99 - HA2 GLY 76 24.43 +/- 9.19 3.769% * 0.5542% (0.83 0.02 0.02) = 0.107% kept QE LYS+ 99 - QA GLY 86 18.04 +/- 6.21 2.312% * 0.3833% (0.57 0.02 0.02) = 0.045% QB MET 102 - QA GLY 86 19.36 +/- 7.39 2.705% * 0.2784% (0.42 0.02 0.02) = 0.039% QB MET 102 - HA2 GLY 76 26.83 +/- 9.77 0.874% * 0.4025% (0.60 0.02 0.02) = 0.018% HB3 HIS 80 - HA2 GLY 76 13.52 +/- 0.70 1.436% * 0.2263% (0.34 0.02 0.02) = 0.017% QB MET 102 - QA GLY 87 18.27 +/- 6.76 6.829% * 0.0471% (0.07 0.02 0.02) = 0.016% QE LYS+ 99 - QA GLY 87 16.42 +/- 5.79 4.910% * 0.0649% (0.10 0.02 0.02) = 0.016% QB ASN 29 - HA2 GLY 76 18.75 +/- 1.33 0.502% * 0.5756% (0.86 0.02 0.02) = 0.015% HB3 ASP- 70 - HA2 GLY 76 17.35 +/- 0.94 0.671% * 0.4293% (0.64 0.02 0.02) = 0.015% HB3 ASP- 93 - QA GLY 86 14.94 +/- 3.49 2.146% * 0.1276% (0.19 0.02 0.02) = 0.014% HB3 HIS 80 - QA GLY 86 13.18 +/- 1.31 1.626% * 0.1565% (0.23 0.02 0.02) = 0.013% QB ASN 29 - QA GLY 86 19.09 +/- 1.55 0.485% * 0.3981% (0.60 0.02 0.02) = 0.010% HE2 LYS+ 32 - QA GLY 86 17.29 +/- 2.27 0.720% * 0.2598% (0.39 0.02 0.02) = 0.010% HE2 LYS+ 32 - HA2 GLY 76 19.45 +/- 1.73 0.472% * 0.3757% (0.56 0.02 0.02) = 0.009% HB3 ASP- 6 - QA GLY 86 22.77 +/- 2.21 0.338% * 0.3675% (0.55 0.02 0.02) = 0.006% HB3 ASP- 93 - QA GLY 87 12.40 +/- 3.22 4.917% * 0.0216% (0.03 0.02 0.02) = 0.005% HB3 HIS 80 - QA GLY 87 11.85 +/- 1.89 3.024% * 0.0265% (0.04 0.02 0.02) = 0.004% HB3 ASP- 93 - HA2 GLY 76 24.32 +/- 5.84 0.374% * 0.1845% (0.28 0.02 0.02) = 0.004% HB3 ASP- 70 - QA GLY 86 26.48 +/- 1.49 0.196% * 0.2969% (0.44 0.02 0.02) = 0.003% HB3 ASP- 75 - QA GLY 86 25.97 +/- 1.90 0.218% * 0.2415% (0.36 0.02 0.02) = 0.003% QB ASN 29 - QA GLY 87 18.56 +/- 2.05 0.587% * 0.0674% (0.10 0.02 0.02) = 0.002% HE2 LYS+ 32 - QA GLY 87 16.85 +/- 2.43 0.827% * 0.0440% (0.07 0.02 0.02) = 0.002% HB3 TYR 5 - QA GLY 86 22.80 +/- 1.76 0.329% * 0.0804% (0.12 0.02 0.02) = 0.001% HB3 ASP- 6 - QA GLY 87 21.94 +/- 2.41 0.388% * 0.0622% (0.09 0.02 0.02) = 0.001% HB3 ASP- 70 - QA GLY 87 25.16 +/- 2.25 0.252% * 0.0502% (0.08 0.02 0.02) = 0.001% HB3 ASP- 75 - QA GLY 87 24.87 +/- 1.64 0.251% * 0.0409% (0.06 0.02 0.02) = 0.001% HB3 TYR 5 - QA GLY 87 21.78 +/- 1.76 0.376% * 0.0136% (0.02 0.02 0.02) = 0.000% Distance limit 4.97 A violated in 0 structures by 0.08 A, kept. Peak 2541 (1.27, 3.33, 37.66 ppm): 9 chemical-shift based assignments, quality = 0.62, support = 2.6, residual support = 4.76: HG13 ILE 79 - QB TYR 77 4.18 +/- 1.22 42.676% * 23.7848% (0.59 1.00 3.66 6.38) = 50.953% kept T HG LEU 31 - QB TYR 77 7.31 +/- 1.45 9.376% * 47.1505% (0.62 10.00 0.70 0.02) = 22.191% kept HG LEU 50 - QB TYR 77 5.59 +/- 1.71 25.658% * 17.0588% (0.71 1.00 2.18 6.72) = 21.971% kept QG2 THR 10 - QB TYR 77 6.90 +/- 0.84 8.332% * 11.5574% (0.54 1.00 1.96 0.59) = 4.834% kept HB3 LEU 31 - QB TYR 77 8.72 +/- 1.31 4.911% * 0.0727% (0.33 1.00 0.02 0.02) = 0.018% QG LYS+ 99 - QB TYR 77 20.28 +/- 6.43 2.161% * 0.1298% (0.59 1.00 0.02 0.02) = 0.014% QG LYS+ 21 - QB TYR 77 8.44 +/- 1.24 5.151% * 0.0500% (0.23 1.00 0.02 0.02) = 0.013% HB3 LEU 61 - QB TYR 77 12.65 +/- 2.26 1.527% * 0.0553% (0.25 1.00 0.02 0.02) = 0.004% QB ALA 116 - QB TYR 77 42.41 +/-13.65 0.207% * 0.1406% (0.64 1.00 0.02 0.02) = 0.001% Distance limit 4.02 A violated in 0 structures by 0.06 A, kept. Peak 2542 (0.81, 3.33, 37.66 ppm): 6 chemical-shift based assignments, quality = 0.294, support = 2.2, residual support = 17.5: QD2 LEU 7 - QB TYR 77 2.58 +/- 1.02 69.774% * 61.5716% (0.30 2.24 18.77) = 89.853% kept QG2 ILE 79 - QB TYR 77 5.63 +/- 0.59 13.226% * 35.5632% (0.21 1.92 6.38) = 9.838% kept QD2 LEU 61 - QB TYR 77 10.91 +/- 2.76 6.340% * 1.3328% (0.74 0.02 0.02) = 0.177% kept QD2 LEU 28 - QB TYR 77 8.63 +/- 1.88 6.931% * 0.6502% (0.36 0.02 0.02) = 0.094% HG LEU 71 - QB TYR 77 9.92 +/- 1.07 2.652% * 0.5492% (0.30 0.02 0.41) = 0.030% QG2 VAL 84 - QB TYR 77 13.37 +/- 0.80 1.076% * 0.3331% (0.18 0.02 0.02) = 0.007% Distance limit 4.10 A violated in 0 structures by 0.03 A, kept. Peak 2543 (0.73, 3.33, 37.66 ppm): 8 chemical-shift based assignments, quality = 0.231, support = 0.765, residual support = 9.72: T QG2 VAL 73 - QB TYR 77 4.06 +/- 2.05 36.384% * 86.1048% (0.23 10.00 0.75 10.16) = 88.860% kept QD1 ILE 79 - QB TYR 77 4.34 +/- 1.40 32.416% * 11.6850% (0.25 1.00 0.92 6.38) = 10.744% kept QD2 LEU 35 - QB TYR 77 7.95 +/- 1.78 12.112% * 0.6214% (0.62 1.00 0.02 0.02) = 0.213% kept QG2 ILE 48 - QB TYR 77 8.67 +/- 1.30 4.906% * 0.5685% (0.56 1.00 0.02 0.02) = 0.079% QD1 LEU 57 - QB TYR 77 8.52 +/- 0.88 4.583% * 0.2538% (0.25 1.00 0.02 0.02) = 0.033% QG1 VAL 4 - QB TYR 77 9.12 +/- 0.72 3.409% * 0.3058% (0.30 1.00 0.02 0.02) = 0.030% QG2 VAL 4 - QB TYR 77 8.78 +/- 0.84 3.544% * 0.2538% (0.25 1.00 0.02 0.02) = 0.026% QD1 LEU 61 - QB TYR 77 10.15 +/- 2.63 2.645% * 0.2068% (0.21 1.00 0.02 0.02) = 0.016% Distance limit 4.24 A violated in 0 structures by 0.04 A, kept. Peak 2544 (4.92, 3.33, 37.66 ppm): 1 chemical-shift based assignment, quality = 0.252, support = 0.02, residual support = 0.02: HA GLU- 60 - QB TYR 77 10.72 +/- 1.64 100.000% *100.0000% (0.25 0.02 0.02) = 100.000% kept Distance limit 4.50 A violated in 20 structures by 6.22 A, eliminated. Peak unassigned. Peak 2545 (6.93, 3.33, 37.66 ppm): 3 chemical-shift based assignments, quality = 0.698, support = 4.6, residual support = 75.2: O QD TYR 77 - QB TYR 77 2.22 +/- 0.07 92.444% * 99.4989% (0.70 10.0 4.60 75.27) = 99.966% kept QD TYR 22 - QB TYR 77 5.97 +/- 1.07 7.254% * 0.4331% (0.74 1.0 0.08 0.02) = 0.034% HD22 ASN 88 - QB TYR 77 16.62 +/- 2.47 0.302% * 0.0680% (0.48 1.0 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 2546 (7.60, 3.33, 37.66 ppm): 5 chemical-shift based assignments, quality = 0.731, support = 5.5, residual support = 74.6: O HN TYR 77 - QB TYR 77 2.02 +/- 0.16 86.907% * 92.4576% (0.73 10.0 5.54 75.27) = 98.988% kept HN ASP- 75 - QB TYR 77 4.71 +/- 0.85 11.079% * 7.4005% (0.72 1.0 1.62 10.10) = 1.010% kept HE21 GLN 56 - QB TYR 77 8.69 +/- 1.25 1.420% * 0.0837% (0.66 1.0 0.02 0.84) = 0.001% HD21 ASN 88 - QB TYR 77 16.97 +/- 2.38 0.193% * 0.0418% (0.33 1.0 0.02 0.02) = 0.000% HN PHE 16 - QB TYR 77 13.55 +/- 1.80 0.401% * 0.0163% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 2547 (8.80, 3.33, 37.66 ppm): 1 chemical-shift based assignment, quality = 0.64, support = 5.18, residual support = 39.7: HN ARG+ 78 - QB TYR 77 2.51 +/- 0.39 100.000% *100.0000% (0.64 5.18 39.74) = 100.000% kept Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 2548 (6.93, 4.44, 57.08 ppm): 3 chemical-shift based assignments, quality = 0.905, support = 4.31, residual support = 75.2: QD TYR 77 - HA TYR 77 2.59 +/- 0.50 95.040% * 97.7173% (0.91 4.31 75.27) = 99.901% kept QD TYR 22 - HA TYR 77 8.51 +/- 1.06 4.628% * 1.9727% (0.96 0.08 0.02) = 0.098% HD22 ASN 88 - HA TYR 77 18.93 +/- 2.41 0.332% * 0.3100% (0.62 0.02 0.02) = 0.001% Distance limit 3.44 A violated in 0 structures by 0.01 A, kept. Peak 2549 (7.62, 4.44, 57.08 ppm): 5 chemical-shift based assignments, quality = 0.731, support = 5.25, residual support = 75.0: O HN TYR 77 - HA TYR 77 2.86 +/- 0.07 85.952% * 95.8822% (0.73 10.0 5.27 75.27) = 99.557% kept HN ASP- 75 - HA TYR 77 6.32 +/- 0.70 9.401% * 3.8743% (0.54 1.0 1.09 10.10) = 0.440% kept HE21 GLN 56 - HA TYR 77 9.24 +/- 1.54 3.383% * 0.0516% (0.39 1.0 0.02 0.84) = 0.002% HN PHE 16 - HA TYR 77 14.51 +/- 2.03 0.925% * 0.0761% (0.58 1.0 0.02 0.02) = 0.001% HD21 ASN 88 - HA TYR 77 19.30 +/- 2.34 0.339% * 0.1158% (0.88 1.0 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 2550 (8.80, 4.44, 57.08 ppm): 1 chemical-shift based assignment, quality = 0.831, support = 4.41, residual support = 39.7: O HN ARG+ 78 - HA TYR 77 2.56 +/- 0.16 100.000% *100.0000% (0.83 10.0 4.41 39.74) = 100.000% kept Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 2551 (2.02, 5.70, 53.84 ppm): 14 chemical-shift based assignments, quality = 0.932, support = 5.38, residual support = 66.4: HB ILE 79 - HA ARG+ 78 4.64 +/- 0.41 38.349% * 85.4291% (0.96 5.70 71.38) = 92.890% kept HB ILE 9 - HA ARG+ 78 7.00 +/- 2.52 22.668% * 9.4490% (0.47 1.28 1.33) = 6.073% kept QB MET 18 - HA ARG+ 78 7.45 +/- 1.31 10.928% * 2.9828% (0.90 0.21 0.02) = 0.924% kept HB2 GLU- 19 - HA ARG+ 78 9.84 +/- 2.47 12.339% * 0.0753% (0.24 0.02 0.02) = 0.026% HG3 GLN 49 - HA ARG+ 78 10.29 +/- 0.81 4.417% * 0.1590% (0.51 0.02 0.02) = 0.020% HB3 LYS+ 34 - HA ARG+ 78 12.57 +/- 1.37 2.535% * 0.1955% (0.63 0.02 0.02) = 0.014% QB LYS+ 99 - HA ARG+ 78 21.15 +/- 6.13 1.490% * 0.2995% (0.96 0.02 0.02) = 0.013% HG3 GLU- 60 - HA ARG+ 78 14.39 +/- 1.47 1.634% * 0.2710% (0.87 0.02 0.02) = 0.013% HG3 MET 46 - HA ARG+ 78 14.29 +/- 0.89 1.403% * 0.2194% (0.71 0.02 0.02) = 0.009% QG MET 96 - HA ARG+ 78 21.25 +/- 5.24 1.020% * 0.2194% (0.71 0.02 0.02) = 0.006% HB VAL 97 - HA ARG+ 78 23.63 +/- 5.27 0.850% * 0.2420% (0.78 0.02 0.02) = 0.006% QG MET 102 - HA ARG+ 78 25.17 +/- 7.44 0.778% * 0.1134% (0.36 0.02 0.02) = 0.003% HB3 MET 26 - HA ARG+ 78 16.29 +/- 2.61 1.471% * 0.0529% (0.17 0.02 0.02) = 0.002% HB VAL 114 - HA ARG+ 78 50.80 +/-16.40 0.119% * 0.2916% (0.94 0.02 0.02) = 0.001% Distance limit 4.34 A violated in 0 structures by 0.19 A, kept. Peak 2552 (0.82, 5.70, 53.84 ppm): 8 chemical-shift based assignments, quality = 0.321, support = 4.48, residual support = 46.9: QG2 ILE 79 - HA ARG+ 78 5.17 +/- 0.55 26.104% * 65.6584% (0.36 5.65 71.38) = 64.606% kept QD2 LEU 7 - HA ARG+ 78 5.02 +/- 0.89 28.701% * 18.8204% (0.30 1.97 2.93) = 20.361% kept QG2 ILE 9 - HA ARG+ 78 5.87 +/- 2.53 27.940% * 14.0291% (0.15 2.94 1.33) = 14.775% kept QD2 LEU 61 - HA ARG+ 78 12.43 +/- 2.91 7.716% * 0.6140% (0.96 0.02 0.02) = 0.179% kept QD2 LEU 28 - HA ARG+ 78 10.89 +/- 2.27 4.088% * 0.2325% (0.36 0.02 0.02) = 0.036% HG LEU 71 - HA ARG+ 78 13.60 +/- 1.48 1.817% * 0.3259% (0.51 0.02 0.02) = 0.022% QG2 VAL 84 - HA ARG+ 78 13.01 +/- 0.79 1.586% * 0.2113% (0.33 0.02 0.02) = 0.013% QG2 VAL 39 - HA ARG+ 78 13.31 +/- 3.16 2.047% * 0.1085% (0.17 0.02 0.02) = 0.008% Distance limit 4.27 A violated in 0 structures by 0.13 A, kept. Peak 2553 (1.75, 1.45, 28.28 ppm): 33 chemical-shift based assignments, quality = 0.828, support = 4.01, residual support = 63.0: O QB ARG+ 78 - HG2 ARG+ 78 2.31 +/- 0.14 46.189% * 78.2271% (0.86 10.0 3.99 65.18) = 94.888% kept QG2 THR 10 - HG2 ARG+ 78 5.53 +/- 2.26 13.785% * 6.8137% (0.33 1.0 4.58 7.68) = 2.467% kept QG2 THR 10 - HG13 ILE 9 5.14 +/- 1.17 12.602% * 4.9584% (0.23 1.0 4.78 40.37) = 1.641% kept QB ARG+ 78 - HG13 ILE 9 7.70 +/- 2.56 5.101% * 3.5537% (0.60 1.0 1.30 1.33) = 0.476% kept QG2 THR 10 - HG12 ILE 79 5.29 +/- 0.82 5.720% * 1.7534% (0.06 1.0 6.37 45.10) = 0.263% kept QB ARG+ 78 - HG12 ILE 79 6.24 +/- 0.60 2.631% * 3.7059% (0.16 1.0 5.12 71.38) = 0.256% kept HD2 LYS+ 34 - HG13 ILE 9 11.69 +/- 2.96 0.895% * 0.0628% (0.69 1.0 0.02 0.02) = 0.001% HB3 LYS+ 58 - HG2 ARG+ 78 10.89 +/- 1.73 0.682% * 0.0610% (0.67 1.0 0.02 0.02) = 0.001% HB3 LEU 71 - HG2 ARG+ 78 13.18 +/- 1.87 0.313% * 0.0894% (0.98 1.0 0.02 0.02) = 0.001% QD1 LEU 71 - HG2 ARG+ 78 12.17 +/- 1.68 0.384% * 0.0722% (0.79 1.0 0.02 0.02) = 0.001% HB3 LEU 71 - HG12 ILE 79 10.01 +/- 2.63 1.608% * 0.0165% (0.18 1.0 0.02 0.02) = 0.001% HB2 LEU 37 - HG13 ILE 9 12.93 +/- 2.57 0.401% * 0.0607% (0.66 1.0 0.02 0.02) = 0.001% HD2 LYS+ 34 - HG2 ARG+ 78 15.00 +/- 2.13 0.222% * 0.0900% (0.99 1.0 0.02 0.02) = 0.001% QD1 LEU 71 - HG12 ILE 79 9.38 +/- 2.61 1.400% * 0.0134% (0.15 1.0 0.02 0.02) = 0.000% HB2 LEU 37 - HG2 ARG+ 78 16.61 +/- 2.30 0.153% * 0.0870% (0.95 1.0 0.02 0.02) = 0.000% HD2 LYS+ 34 - HG12 ILE 79 10.21 +/- 2.61 0.773% * 0.0166% (0.18 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG12 ILE 79 9.51 +/- 1.97 1.026% * 0.0113% (0.12 1.0 0.02 0.02) = 0.000% HB3 LEU 71 - HG13 ILE 9 16.64 +/- 2.38 0.184% * 0.0624% (0.68 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG13 ILE 9 15.25 +/- 2.30 0.269% * 0.0425% (0.47 1.0 0.02 0.02) = 0.000% QD1 LEU 71 - HG13 ILE 9 14.81 +/- 2.05 0.212% * 0.0504% (0.55 1.0 0.02 0.02) = 0.000% HB2 LEU 61 - HG12 ILE 79 11.32 +/- 3.14 2.451% * 0.0026% (0.03 1.0 0.02 0.02) = 0.000% HG LEU 37 - HG13 ILE 9 13.55 +/- 3.10 0.545% * 0.0110% (0.12 1.0 0.02 0.02) = 0.000% HB2 LEU 37 - HG12 ILE 79 12.35 +/- 1.69 0.355% * 0.0161% (0.18 1.0 0.02 0.02) = 0.000% QB LYS+ 109 - HG13 ILE 9 33.29 +/-11.77 0.076% * 0.0526% (0.58 1.0 0.02 0.02) = 0.000% QB LYS+ 109 - HG2 ARG+ 78 34.94 +/-10.94 0.050% * 0.0753% (0.82 1.0 0.02 0.02) = 0.000% HB2 LEU 61 - HG13 ILE 9 15.56 +/- 4.52 0.370% * 0.0097% (0.11 1.0 0.02 0.02) = 0.000% HD2 LYS+ 33 - HG13 ILE 9 15.29 +/- 3.42 0.252% * 0.0140% (0.15 1.0 0.02 0.02) = 0.000% HB2 LEU 61 - HG2 ARG+ 78 14.65 +/- 2.13 0.237% * 0.0139% (0.15 1.0 0.02 0.02) = 0.000% HG LEU 37 - HG2 ARG+ 78 17.03 +/- 2.56 0.150% * 0.0158% (0.17 1.0 0.02 0.02) = 0.000% HD2 LYS+ 33 - HG2 ARG+ 78 18.06 +/- 2.56 0.113% * 0.0201% (0.22 1.0 0.02 0.02) = 0.000% HD2 LYS+ 33 - HG12 ILE 79 12.72 +/- 3.20 0.436% * 0.0037% (0.04 1.0 0.02 0.02) = 0.000% QB LYS+ 109 - HG12 ILE 79 33.60 +/-11.88 0.102% * 0.0139% (0.15 1.0 0.02 0.02) = 0.000% HG LEU 37 - HG12 ILE 79 13.12 +/- 1.56 0.310% * 0.0029% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 2554 (2.02, 1.45, 28.28 ppm): 42 chemical-shift based assignments, quality = 0.494, support = 4.44, residual support = 69.2: O T HB ILE 9 - HG13 ILE 9 2.73 +/- 0.27 25.946% * 22.1353% (0.53 10.0 10.00 4.43 62.40) = 57.789% kept O T HB ILE 79 - HG12 ILE 79 2.67 +/- 0.26 26.724% * 6.4163% (0.15 10.0 10.00 6.15 147.92) = 17.253% kept T HB ILE 79 - HG13 ILE 9 6.40 +/- 1.71 4.701% * 24.1930% (0.58 1.0 10.00 3.69 16.89) = 11.443% kept T HB ILE 79 - HG2 ARG+ 78 6.78 +/- 0.86 1.915% * 34.6765% (0.82 1.0 10.00 4.75 71.38) = 6.681% kept T HB ILE 9 - HG2 ARG+ 78 8.29 +/- 2.74 3.907% * 9.9134% (0.75 1.0 10.00 0.62 1.33) = 3.898% kept QB MET 18 - HG13 ILE 9 4.43 +/- 1.77 15.385% * 1.8471% (0.47 1.0 1.00 1.86 31.92) = 2.859% kept QB MET 18 - HG12 ILE 79 7.49 +/- 1.71 4.235% * 0.0726% (0.13 1.0 1.00 0.28 0.41) = 0.031% QB MET 18 - HG2 ARG+ 78 8.59 +/- 1.49 1.235% * 0.1242% (0.68 1.0 1.00 0.09 0.02) = 0.015% T HB ILE 9 - HG12 ILE 79 7.69 +/- 1.77 1.962% * 0.0587% (0.14 1.0 10.00 0.02 16.89) = 0.012% HB2 GLU- 19 - HG2 ARG+ 78 11.73 +/- 2.91 1.678% * 0.0202% (0.48 1.0 1.00 0.02 0.02) = 0.003% HG3 MET 46 - HG13 ILE 9 10.38 +/- 2.84 0.996% * 0.0274% (0.65 1.0 1.00 0.02 0.02) = 0.003% HB3 LYS+ 34 - HG13 ILE 9 12.02 +/- 2.63 0.476% * 0.0260% (0.62 1.0 1.00 0.02 0.02) = 0.001% QG MET 96 - HG13 ILE 9 20.00 +/- 5.80 0.738% * 0.0130% (0.31 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 60 - HG2 ARG+ 78 14.17 +/- 1.88 0.225% * 0.0415% (0.99 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 19 - HG13 ILE 9 9.78 +/- 1.57 0.644% * 0.0141% (0.34 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 34 - HG2 ARG+ 78 14.00 +/- 2.14 0.230% * 0.0372% (0.89 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 34 - HG12 ILE 79 8.72 +/- 2.09 1.221% * 0.0069% (0.16 1.0 1.00 0.02 0.02) = 0.001% QB LYS+ 99 - HG2 ARG+ 78 21.09 +/- 5.99 0.241% * 0.0347% (0.82 1.0 1.00 0.02 0.02) = 0.001% HG3 GLN 49 - HG2 ARG+ 78 10.06 +/- 1.51 0.655% * 0.0115% (0.27 1.0 1.00 0.02 0.02) = 0.001% HG3 MET 46 - HG2 ARG+ 78 14.80 +/- 1.56 0.172% * 0.0393% (0.93 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 60 - HG13 ILE 9 15.88 +/- 3.21 0.199% * 0.0290% (0.69 1.0 1.00 0.02 0.02) = 0.001% HG3 GLN 49 - HG13 ILE 9 11.25 +/- 2.40 0.661% * 0.0081% (0.19 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 19 - HG12 ILE 79 9.96 +/- 2.49 1.334% * 0.0037% (0.09 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 60 - HG12 ILE 79 12.19 +/- 2.55 0.539% * 0.0077% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 26 - HG12 ILE 79 12.93 +/- 3.60 1.368% * 0.0029% (0.07 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 99 - HG13 ILE 9 20.66 +/- 5.66 0.140% * 0.0242% (0.58 1.0 1.00 0.02 0.02) = 0.000% HB VAL 97 - HG2 ARG+ 78 23.51 +/- 5.31 0.140% * 0.0218% (0.52 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - HG2 ARG+ 78 25.37 +/- 7.11 0.097% * 0.0269% (0.64 1.0 1.00 0.02 0.02) = 0.000% HG3 MET 46 - HG12 ILE 79 11.84 +/- 1.49 0.348% * 0.0073% (0.17 1.0 1.00 0.02 0.02) = 0.000% QG MET 96 - HG2 ARG+ 78 20.99 +/- 5.03 0.128% * 0.0186% (0.44 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 26 - HG2 ARG+ 78 17.85 +/- 3.01 0.144% * 0.0156% (0.37 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 49 - HG12 ILE 79 8.86 +/- 1.33 0.916% * 0.0021% (0.05 1.0 1.00 0.02 2.89) = 0.000% HB VAL 97 - HG13 ILE 9 22.94 +/- 5.18 0.112% * 0.0152% (0.36 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 26 - HG13 ILE 9 18.32 +/- 2.53 0.130% * 0.0109% (0.26 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - HG13 ILE 9 24.52 +/- 6.41 0.068% * 0.0187% (0.45 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HG13 ILE 9 49.00 +/-17.21 0.049% * 0.0221% (0.53 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HG2 ARG+ 78 50.87 +/-15.75 0.026% * 0.0317% (0.75 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 99 - HG12 ILE 79 21.13 +/- 4.63 0.085% * 0.0064% (0.15 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - HG12 ILE 79 24.71 +/- 6.16 0.060% * 0.0050% (0.12 1.0 1.00 0.02 0.02) = 0.000% QG MET 96 - HG12 ILE 79 21.18 +/- 4.55 0.085% * 0.0034% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB VAL 97 - HG12 ILE 79 23.68 +/- 4.47 0.056% * 0.0040% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HG12 ILE 79 49.75 +/-16.72 0.028% * 0.0059% (0.14 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 2555 (2.75, 1.45, 28.28 ppm): 12 chemical-shift based assignments, quality = 0.513, support = 0.493, residual support = 0.242: HB2 TYR 5 - HG2 ARG+ 78 11.02 +/- 2.67 11.604% * 58.0738% (0.75 0.54 0.29) = 56.609% kept HB2 TYR 5 - HG12 ILE 79 7.58 +/- 2.35 23.488% * 10.6788% (0.14 0.54 0.22) = 21.070% kept HB2 ASP- 6 - HG2 ARG+ 78 11.57 +/- 2.84 7.887% * 15.8523% (0.25 0.45 0.02) = 10.502% kept QB ASN 88 - HG13 ILE 9 10.69 +/- 3.64 14.540% * 7.1361% (0.19 0.26 0.34) = 8.716% kept HG2 GLU- 36 - HG13 ILE 9 12.28 +/- 2.94 5.588% * 1.7500% (0.62 0.02 0.02) = 0.821% kept HB2 TYR 5 - HG13 ILE 9 12.88 +/- 1.27 3.639% * 1.4912% (0.53 0.02 0.02) = 0.456% kept HB2 ASP- 6 - HG12 ILE 79 10.00 +/- 1.52 8.461% * 0.6374% (0.05 0.10 0.02) = 0.453% kept HG2 GLU- 36 - HG2 ARG+ 78 15.85 +/- 2.44 2.136% * 2.5083% (0.89 0.02 0.02) = 0.450% kept QB ASN 88 - HG2 ARG+ 78 14.88 +/- 3.35 5.440% * 0.7776% (0.27 0.02 0.02) = 0.355% kept HG2 GLU- 36 - HG12 ILE 79 11.18 +/- 2.48 8.866% * 0.4641% (0.16 0.02 0.02) = 0.346% kept HB2 ASP- 6 - HG13 ILE 9 12.68 +/- 1.12 4.173% * 0.4866% (0.17 0.02 0.02) = 0.171% kept QB ASN 88 - HG12 ILE 79 14.51 +/- 2.79 4.179% * 0.1439% (0.05 0.02 0.02) = 0.051% Distance limit 4.40 A violated in 9 structures by 1.30 A, kept. Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 2556 (3.10, 1.45, 28.28 ppm): 6 chemical-shift based assignments, quality = 0.567, support = 1.78, residual support = 3.16: HA VAL 73 - HG2 ARG+ 78 9.12 +/- 2.27 17.760% * 81.4516% (0.75 1.96 3.61) = 69.707% kept HA VAL 73 - HG12 ILE 79 6.80 +/- 3.85 39.872% * 11.8053% (0.14 1.54 2.38) = 22.681% kept HB2 ASN 12 - HG13 ILE 9 9.53 +/- 3.54 27.206% * 5.5854% (0.12 0.84 1.39) = 7.322% kept HB2 ASN 12 - HG12 ILE 79 13.09 +/- 2.94 7.553% * 0.3888% (0.03 0.22 0.02) = 0.141% kept HA VAL 73 - HG13 ILE 9 13.16 +/- 2.93 4.169% * 0.5788% (0.53 0.02 0.02) = 0.116% kept HB2 ASN 12 - HG2 ARG+ 78 13.63 +/- 2.57 3.440% * 0.1901% (0.17 0.02 0.02) = 0.032% Distance limit 4.39 A violated in 2 structures by 0.54 A, kept. Peak 2557 (0.82, 1.13, 28.28 ppm): 10 chemical-shift based assignments, quality = 0.557, support = 3.2, residual support = 55.8: QG2 ILE 79 - HG3 ARG+ 78 5.82 +/- 0.98 23.656% * 74.7903% (0.64 3.79 71.38) = 77.689% kept QG2 ILE 9 - HG3 ARG+ 78 6.13 +/- 2.48 22.151% * 13.3789% (0.34 1.29 1.33) = 13.013% kept QD1 ILE 9 - HG3 ARG+ 78 6.26 +/- 2.45 20.777% * 5.1065% (0.25 0.67 1.33) = 4.659% kept QD2 LEU 7 - HG3 ARG+ 78 6.36 +/- 1.56 21.068% * 4.8334% (0.13 1.17 2.93) = 4.472% kept QD2 LEU 61 - HG3 ARG+ 78 12.43 +/- 2.43 2.679% * 0.5092% (0.82 0.02 0.02) = 0.060% QG2 VAL 84 - HG3 ARG+ 78 12.61 +/- 1.63 1.974% * 0.3697% (0.60 0.02 0.02) = 0.032% HG LEU 71 - HG3 ARG+ 78 14.47 +/- 1.51 1.391% * 0.4881% (0.79 0.02 0.02) = 0.030% QG2 VAL 39 - HG3 ARG+ 78 13.19 +/- 3.30 2.136% * 0.2288% (0.37 0.02 0.02) = 0.021% QD2 LEU 28 - HG3 ARG+ 78 11.49 +/- 2.35 2.905% * 0.1068% (0.17 0.02 0.02) = 0.014% QG1 VAL 84 - HG3 ARG+ 78 14.36 +/- 1.27 1.263% * 0.1882% (0.30 0.02 0.02) = 0.010% Distance limit 4.22 A violated in 0 structures by 0.28 A, kept. Peak 2558 (1.44, 1.13, 28.28 ppm): 8 chemical-shift based assignments, quality = 0.891, support = 3.44, residual support = 61.7: O HG2 ARG+ 78 - HG3 ARG+ 78 1.75 +/- 0.00 68.321% * 78.8651% (0.89 10.0 3.49 65.18) = 94.063% kept QG2 THR 10 - HG3 ARG+ 78 4.87 +/- 2.47 24.965% * 12.0399% (0.99 1.0 2.74 7.68) = 5.247% kept HG13 ILE 9 - HG3 ARG+ 78 7.67 +/- 2.88 4.428% * 8.9031% (0.95 1.0 2.10 1.33) = 0.688% kept HG2 LYS+ 58 - HG3 ARG+ 78 9.35 +/- 1.53 0.650% * 0.0463% (0.52 1.0 0.02 0.02) = 0.001% HG12 ILE 79 - HG3 ARG+ 78 6.97 +/- 0.77 1.187% * 0.0196% (0.22 1.0 0.02 71.38) = 0.000% QB ALA 13 - HG3 ARG+ 78 11.64 +/- 2.15 0.321% * 0.0569% (0.64 1.0 0.02 0.02) = 0.000% HG3 LYS+ 66 - HG3 ARG+ 78 17.92 +/- 1.49 0.069% * 0.0330% (0.37 1.0 0.02 0.02) = 0.000% HG2 LYS+ 66 - HG3 ARG+ 78 18.71 +/- 1.44 0.059% * 0.0362% (0.41 1.0 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 2559 (1.77, 1.13, 28.28 ppm): 11 chemical-shift based assignments, quality = 0.434, support = 3.67, residual support = 62.4: O QB ARG+ 78 - HG3 ARG+ 78 2.45 +/- 0.13 59.215% * 91.3684% (0.44 10.0 3.72 65.18) = 95.132% kept QG2 THR 10 - HG3 ARG+ 78 4.87 +/- 2.47 36.658% * 7.5379% (0.27 1.0 2.74 7.68) = 4.859% kept HD2 LYS+ 20 - HG3 ARG+ 78 11.36 +/- 2.28 1.123% * 0.1828% (0.89 1.0 0.02 0.02) = 0.004% HB3 LYS+ 58 - HG3 ARG+ 78 11.16 +/- 1.43 0.846% * 0.1059% (0.51 1.0 0.02 0.02) = 0.002% QD1 LEU 71 - HG3 ARG+ 78 12.25 +/- 1.52 0.599% * 0.1072% (0.52 1.0 0.02 0.02) = 0.001% HB2 LEU 61 - HG3 ARG+ 78 14.57 +/- 2.12 0.307% * 0.2020% (0.98 1.0 0.02 0.02) = 0.001% QB GLU- 3 - HG3 ARG+ 78 17.35 +/- 2.00 0.218% * 0.1236% (0.60 1.0 0.02 0.02) = 0.000% HB3 LYS+ 66 - HG3 ARG+ 78 18.63 +/- 1.56 0.142% * 0.1768% (0.86 1.0 0.02 0.02) = 0.000% HB3 LEU 71 - HG3 ARG+ 78 13.30 +/- 1.70 0.439% * 0.0508% (0.25 1.0 0.02 0.02) = 0.000% HD2 LYS+ 34 - HG3 ARG+ 78 14.24 +/- 2.36 0.388% * 0.0454% (0.22 1.0 0.02 0.02) = 0.000% QB LYS+ 109 - HG3 ARG+ 78 34.61 +/-10.89 0.066% * 0.0992% (0.48 1.0 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 2560 (2.74, 1.13, 28.28 ppm): 2 chemical-shift based assignments, quality = 0.882, support = 0.02, residual support = 0.229: HB2 TYR 5 - HG3 ARG+ 78 10.79 +/- 2.22 69.551% * 59.8688% (0.95 0.02 0.29) = 77.312% kept HG2 GLU- 36 - HG3 ARG+ 78 15.22 +/- 2.35 30.449% * 40.1312% (0.64 0.02 0.02) = 22.688% kept Distance limit 4.36 A violated in 19 structures by 6.06 A, eliminated. Peak unassigned. Peak 2561 (3.11, 1.13, 28.28 ppm): 2 chemical-shift based assignments, quality = 0.857, support = 0.02, residual support = 3.17: HA VAL 73 - HG3 ARG+ 78 9.16 +/- 2.31 56.480% * 84.6403% (0.95 0.02 3.61) = 87.733% kept HB2 PHE 16 - HG3 ARG+ 78 11.07 +/- 3.01 43.520% * 15.3597% (0.17 0.02 0.02) = 12.267% kept Distance limit 4.41 A violated in 17 structures by 3.53 A, eliminated. Peak unassigned. Peak 2562 (8.11, 5.70, 53.84 ppm): 7 chemical-shift based assignments, quality = 0.87, support = 3.0, residual support = 8.82: HN GLU- 8 - HA ARG+ 78 4.21 +/- 1.66 73.808% * 97.0828% (0.87 3.00 8.84) = 99.848% kept HN GLY 25 - HA ARG+ 78 13.11 +/- 2.07 14.392% * 0.4086% (0.55 0.02 0.02) = 0.082% HN LEU 71 - HA ARG+ 78 13.29 +/- 1.41 6.283% * 0.3797% (0.51 0.02 0.02) = 0.033% HN THR 2 - HA ARG+ 78 18.74 +/- 2.17 2.086% * 0.6965% (0.94 0.02 0.02) = 0.020% HN THR 106 - HA ARG+ 78 32.67 +/-10.07 1.448% * 0.5516% (0.74 0.02 0.02) = 0.011% HN TYR 100 - HA ARG+ 78 23.86 +/- 7.72 1.829% * 0.1607% (0.22 0.02 0.02) = 0.004% HN LYS+ 119 - HA ARG+ 78 63.06 +/-18.65 0.154% * 0.7201% (0.97 0.02 0.02) = 0.002% Distance limit 3.91 A violated in 5 structures by 0.89 A, kept. Peak 2563 (9.18, 5.70, 53.84 ppm): 1 chemical-shift based assignment, quality = 0.778, support = 7.22, residual support = 71.4: O HN ILE 79 - HA ARG+ 78 2.29 +/- 0.14 100.000% *100.0000% (0.78 10.0 7.22 71.38) = 100.000% kept Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 2564 (8.80, 5.70, 53.84 ppm): 1 chemical-shift based assignment, quality = 0.812, support = 6.41, residual support = 65.2: O HN ARG+ 78 - HA ARG+ 78 2.88 +/- 0.06 100.000% *100.0000% (0.81 10.0 6.41 65.18) = 100.000% kept Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 2565 (8.79, 1.75, 35.07 ppm): 2 chemical-shift based assignments, quality = 0.559, support = 5.15, residual support = 65.2: O HN ARG+ 78 - QB ARG+ 78 2.47 +/- 0.33 99.585% * 99.9811% (0.56 10.0 5.15 65.18) = 100.000% kept HN ARG+ 78 - HB3 LYS+ 66 16.29 +/- 1.28 0.415% * 0.0189% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 2566 (9.18, 1.75, 35.07 ppm): 2 chemical-shift based assignments, quality = 0.791, support = 5.87, residual support = 71.4: HN ILE 79 - QB ARG+ 78 3.49 +/- 0.53 99.106% * 99.9357% (0.79 5.87 71.38) = 99.999% kept HN ILE 79 - HB3 LYS+ 66 17.58 +/- 1.76 0.894% * 0.0643% (0.15 0.02 0.02) = 0.001% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 2567 (7.38, 1.45, 28.28 ppm): 9 chemical-shift based assignments, quality = 0.244, support = 0.854, residual support = 1.29: HD22 ASN 12 - HG13 ILE 9 10.13 +/- 3.23 21.295% * 80.4064% (0.23 0.93 1.39) = 92.112% kept QE PHE 16 - HG13 ILE 9 7.33 +/- 1.93 31.850% * 1.9119% (0.26 0.02 0.02) = 3.276% kept QE PHE 16 - HG2 ARG+ 78 11.24 +/- 2.23 11.538% * 2.7404% (0.37 0.02 0.02) = 1.701% kept HN LYS+ 66 - HG2 ARG+ 78 17.79 +/- 2.04 2.649% * 6.0990% (0.82 0.02 0.02) = 0.869% kept HD22 ASN 12 - HG2 ARG+ 78 14.58 +/- 2.28 4.996% * 2.4907% (0.34 0.02 0.02) = 0.669% kept HN LYS+ 66 - HG12 ILE 79 14.02 +/- 2.62 7.801% * 1.1285% (0.15 0.02 0.02) = 0.474% kept HN LYS+ 66 - HG13 ILE 9 20.31 +/- 2.46 1.830% * 4.2551% (0.58 0.02 0.02) = 0.419% kept QE PHE 16 - HG12 ILE 79 11.52 +/- 2.24 13.140% * 0.5071% (0.07 0.02 0.02) = 0.358% kept HD22 ASN 12 - HG12 ILE 79 13.83 +/- 2.48 4.900% * 0.4609% (0.06 0.02 0.02) = 0.121% kept Distance limit 5.02 A violated in 8 structures by 1.28 A, kept. Peak 2568 (9.18, 1.45, 28.28 ppm): 3 chemical-shift based assignments, quality = 0.628, support = 6.02, residual support = 72.7: HN ILE 79 - HG2 ARG+ 78 4.42 +/- 0.72 36.378% * 53.6556% (0.79 5.87 71.38) = 61.196% kept HN ILE 79 - HG13 ILE 9 6.43 +/- 2.15 20.519% * 33.6483% (0.55 5.28 16.89) = 21.647% kept HN ILE 79 - HG12 ILE 79 4.07 +/- 0.38 43.103% * 12.6961% (0.15 7.51 147.92) = 17.157% kept Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 2569 (9.46, 1.45, 28.28 ppm): 6 chemical-shift based assignments, quality = 0.707, support = 4.44, residual support = 34.5: HN THR 10 - HG13 ILE 9 4.26 +/- 0.97 46.366% * 55.9482% (0.68 5.06 40.37) = 76.911% kept HN THR 10 - HG2 ARG+ 78 7.53 +/- 2.17 19.116% * 32.8021% (0.97 2.07 7.68) = 18.591% kept HN THR 10 - HG12 ILE 79 7.34 +/- 1.55 13.592% * 11.0804% (0.18 3.78 45.10) = 4.465% kept HN LYS+ 58 - HG2 ARG+ 78 8.96 +/- 1.43 8.055% * 0.0900% (0.27 0.02 0.02) = 0.021% HN LYS+ 58 - HG13 ILE 9 13.57 +/- 2.50 3.287% * 0.0628% (0.19 0.02 0.02) = 0.006% HN LYS+ 58 - HG12 ILE 79 8.57 +/- 1.51 9.585% * 0.0166% (0.05 0.02 0.02) = 0.005% Distance limit 4.90 A violated in 0 structures by 0.01 A, kept. Peak 2570 (7.37, 1.13, 28.28 ppm): 4 chemical-shift based assignments, quality = 0.559, support = 0.02, residual support = 0.02: QE PHE 16 - HG3 ARG+ 78 10.41 +/- 2.03 44.066% * 31.3694% (0.60 0.02 0.02) = 53.467% kept HD22 ASN 12 - HG3 ARG+ 78 13.94 +/- 2.35 22.793% * 29.2812% (0.56 0.02 0.02) = 25.815% kept HN LYS+ 66 - HG3 ARG+ 78 17.87 +/- 1.73 11.594% * 31.3694% (0.60 0.02 0.02) = 14.068% kept HN VAL 38 - HG3 ARG+ 78 14.48 +/- 2.46 21.546% * 7.9800% (0.15 0.02 0.02) = 6.651% kept Distance limit 5.08 A violated in 20 structures by 4.33 A, eliminated. Peak unassigned. Peak 2571 (9.19, 1.13, 28.28 ppm): 1 chemical-shift based assignment, quality = 0.968, support = 5.67, residual support = 71.4: HN ILE 79 - HG3 ARG+ 78 3.63 +/- 0.95 100.000% *100.0000% (0.97 5.67 71.38) = 100.000% kept Distance limit 4.65 A violated in 0 structures by 0.04 A, kept. Peak 2572 (1.09, 0.83, 59.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2573 (1.08, 2.02, 39.28 ppm): 14 chemical-shift based assignments, quality = 0.344, support = 4.84, residual support = 29.4: QG2 THR 10 - HB ILE 79 3.68 +/- 0.92 21.555% * 35.8150% (0.24 1.00 7.34 45.10) = 53.715% kept QB ALA 81 - HB ILE 79 4.83 +/- 0.52 10.426% * 26.3804% (0.86 1.00 1.48 5.70) = 19.138% kept QB ALA 81 - HB ILE 9 5.73 +/- 1.66 13.638% * 11.1233% (0.33 1.00 1.63 3.91) = 10.555% kept QG2 THR 10 - HB ILE 9 5.04 +/- 0.61 10.286% * 10.0773% (0.09 1.00 5.39 40.37) = 7.212% kept T HG3 LYS+ 20 - HB ILE 9 6.13 +/- 2.02 10.066% * 10.0553% (0.08 10.00 0.65 10.21) = 7.043% kept QG2 THR 11 - HB ILE 79 8.14 +/- 1.73 3.991% * 4.0791% (0.28 1.00 0.72 1.74) = 1.133% kept T HG3 LYS+ 20 - HB ILE 79 6.26 +/- 1.85 9.911% * 0.8119% (0.20 10.00 0.02 0.02) = 0.560% kept QG2 THR 11 - HB ILE 9 6.14 +/- 1.21 7.632% * 0.9942% (0.11 1.00 0.45 3.56) = 0.528% kept HB3 LEU 50 - HB ILE 79 6.88 +/- 1.50 6.567% * 0.1399% (0.34 1.00 0.02 0.26) = 0.064% HG3 LYS+ 32 - HB ILE 79 11.88 +/- 3.08 2.248% * 0.1997% (0.48 1.00 0.02 0.12) = 0.031% QD2 LEU 71 - HB ILE 79 11.12 +/- 1.71 0.986% * 0.1399% (0.34 1.00 0.02 0.02) = 0.010% HB3 LEU 50 - HB ILE 9 11.25 +/- 2.31 1.741% * 0.0536% (0.13 1.00 0.02 0.02) = 0.006% HG3 LYS+ 32 - HB ILE 9 15.98 +/- 3.28 0.544% * 0.0765% (0.19 1.00 0.02 0.02) = 0.003% QD2 LEU 71 - HB ILE 9 15.08 +/- 2.29 0.408% * 0.0536% (0.13 1.00 0.02 0.02) = 0.002% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 2574 (1.47, 0.83, 59.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2575 (2.02, 0.83, 59.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2576 (1.82, 0.83, 59.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2577 (4.85, 0.83, 59.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2578 (5.22, 0.83, 59.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2579 (5.52, 0.83, 59.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2582 (4.85, 2.02, 39.28 ppm): 10 chemical-shift based assignments, quality = 0.917, support = 6.38, residual support = 141.6: O T HA ILE 79 - HB ILE 79 2.92 +/- 0.18 56.554% * 77.5656% (0.93 10.0 10.00 6.62 147.92) = 94.281% kept HA THR 10 - HB ILE 79 6.22 +/- 1.43 13.222% * 9.5342% (0.84 1.0 1.00 2.72 45.10) = 2.709% kept HA THR 10 - HB ILE 9 5.37 +/- 0.43 9.996% * 7.8132% (0.50 1.0 1.00 3.72 40.37) = 1.679% kept T HA ILE 79 - HB ILE 9 7.20 +/- 2.00 13.525% * 4.5322% (0.56 1.0 10.00 0.20 16.89) = 1.317% kept T HA ASN 12 - HB ILE 79 10.94 +/- 1.63 1.267% * 0.3509% (0.42 1.0 10.00 0.02 0.02) = 0.010% HA ASP- 54 - HB ILE 79 12.88 +/- 1.95 0.922% * 0.0702% (0.84 1.0 1.00 0.02 0.02) = 0.001% HA ASN 12 - HB ILE 9 9.97 +/- 1.68 1.842% * 0.0210% (0.25 1.0 1.00 0.02 1.39) = 0.001% HA ASP- 83 - HB ILE 9 12.33 +/- 2.21 1.346% * 0.0265% (0.32 1.0 1.00 0.02 0.02) = 0.001% HA ASP- 83 - HB ILE 79 13.13 +/- 0.62 0.665% * 0.0443% (0.53 1.0 1.00 0.02 0.02) = 0.001% HA ASP- 54 - HB ILE 9 15.07 +/- 3.28 0.661% * 0.0420% (0.50 1.0 1.00 0.02 0.02) = 0.001% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 2583 (2.03, 1.47, 27.95 ppm): 36 chemical-shift based assignments, quality = 0.782, support = 5.88, residual support = 135.8: O T HB ILE 79 - HG12 ILE 79 2.67 +/- 0.26 27.948% * 67.7905% (0.86 10.0 10.00 6.15 147.92) = 88.666% kept O T HB ILE 9 - HG13 ILE 9 2.73 +/- 0.27 27.124% * 3.9148% (0.05 10.0 10.00 4.43 62.40) = 4.969% kept T HB ILE 79 - HG13 ILE 9 6.40 +/- 1.71 4.916% * 17.7408% (0.23 1.0 10.00 3.69 16.89) = 4.082% kept QB MET 18 - HG13 ILE 9 4.43 +/- 1.77 16.057% * 1.8001% (0.25 1.0 1.00 1.86 31.92) = 1.353% kept T HB ILE 79 - HG2 ARG+ 78 6.78 +/- 0.86 2.003% * 6.4831% (0.08 1.0 10.00 4.75 71.38) = 0.608% kept QB MET 18 - HG12 ILE 79 7.49 +/- 1.71 4.434% * 1.0201% (0.94 1.0 1.00 0.28 0.41) = 0.212% kept T HB ILE 9 - HG2 ARG+ 78 8.29 +/- 2.74 4.084% * 0.4470% (0.02 1.0 10.00 0.62 1.33) = 0.085% T HB ILE 9 - HG12 ILE 79 7.69 +/- 1.77 2.049% * 0.1496% (0.19 1.0 10.00 0.02 16.89) = 0.014% HG3 GLN 49 - HG12 ILE 79 8.86 +/- 1.33 0.960% * 0.0656% (0.83 1.0 1.00 0.02 2.89) = 0.003% QB MET 18 - HG2 ARG+ 78 8.59 +/- 1.49 1.301% * 0.0308% (0.09 1.0 1.00 0.09 0.02) = 0.002% HB3 LYS+ 34 - HG12 ILE 79 8.72 +/- 2.09 1.275% * 0.0233% (0.30 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 60 - HG12 ILE 79 12.19 +/- 2.55 0.564% * 0.0428% (0.54 1.0 1.00 0.02 0.02) = 0.001% QG MET 96 - HG13 ILE 9 20.00 +/- 5.80 0.770% * 0.0194% (0.25 1.0 1.00 0.02 0.02) = 0.001% HG3 GLN 49 - HG13 ILE 9 11.25 +/- 2.40 0.691% * 0.0172% (0.22 1.0 1.00 0.02 0.02) = 0.001% HG3 MET 46 - HG12 ILE 79 11.84 +/- 1.49 0.364% * 0.0284% (0.36 1.0 1.00 0.02 0.02) = 0.000% HG3 MET 46 - HG13 ILE 9 10.38 +/- 2.84 1.040% * 0.0074% (0.09 1.0 1.00 0.02 0.02) = 0.000% QG MET 96 - HG12 ILE 79 21.18 +/- 4.55 0.088% * 0.0741% (0.94 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 99 - HG12 ILE 79 21.13 +/- 4.63 0.089% * 0.0678% (0.86 1.0 1.00 0.02 0.02) = 0.000% HB VAL 97 - HG12 ILE 79 23.68 +/- 4.47 0.059% * 0.0754% (0.96 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 49 - HG2 ARG+ 78 10.06 +/- 1.51 0.686% * 0.0063% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB2 GLN 56 - HG12 ILE 79 12.66 +/- 1.31 0.316% * 0.0102% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 34 - HG13 ILE 9 12.02 +/- 2.63 0.497% * 0.0061% (0.08 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 99 - HG13 ILE 9 20.66 +/- 5.66 0.147% * 0.0177% (0.23 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 60 - HG13 ILE 9 15.88 +/- 3.21 0.208% * 0.0112% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB VAL 97 - HG13 ILE 9 22.94 +/- 5.18 0.117% * 0.0197% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HG12 ILE 79 49.75 +/-16.72 0.030% * 0.0715% (0.91 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 99 - HG2 ARG+ 78 21.09 +/- 5.99 0.252% * 0.0065% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB VAL 97 - HG2 ARG+ 78 23.51 +/- 5.31 0.146% * 0.0072% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HG13 ILE 9 49.00 +/-17.21 0.052% * 0.0187% (0.24 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 60 - HG2 ARG+ 78 14.17 +/- 1.88 0.235% * 0.0041% (0.05 1.0 1.00 0.02 0.02) = 0.000% QG MET 96 - HG2 ARG+ 78 20.99 +/- 5.03 0.133% * 0.0071% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB2 GLN 56 - HG2 ARG+ 78 10.00 +/- 1.75 0.678% * 0.0010% (0.01 1.0 1.00 0.02 0.02) = 0.000% HB2 GLN 56 - HG13 ILE 9 16.33 +/- 3.34 0.243% * 0.0027% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 34 - HG2 ARG+ 78 14.00 +/- 2.14 0.240% * 0.0022% (0.03 1.0 1.00 0.02 0.02) = 0.000% HG3 MET 46 - HG2 ARG+ 78 14.80 +/- 1.56 0.180% * 0.0027% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HG2 ARG+ 78 50.87 +/-15.75 0.027% * 0.0068% (0.09 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 2584 (0.84, 1.47, 27.95 ppm): 33 chemical-shift based assignments, quality = 0.615, support = 4.51, residual support = 114.6: O QG2 ILE 79 - HG12 ILE 79 2.32 +/- 0.26 15.233% * 56.2999% (0.83 10.0 5.28 147.92) = 61.776% kept O QD1 ILE 9 - HG13 ILE 9 2.14 +/- 0.02 18.073% * 16.6492% (0.25 10.0 3.10 62.40) = 21.675% kept O QG2 ILE 9 - HG13 ILE 9 2.58 +/- 0.38 12.455% * 16.9855% (0.25 10.0 3.64 62.40) = 15.239% kept QG2 ILE 9 - HG12 ILE 79 6.63 +/- 1.54 1.059% * 5.3279% (0.96 1.0 1.64 16.89) = 0.406% kept QG2 ILE 9 - HG2 ARG+ 78 6.77 +/- 2.77 6.600% * 0.6589% (0.09 1.0 2.12 1.33) = 0.313% kept QD1 ILE 9 - HG12 ILE 79 6.58 +/- 1.94 1.506% * 2.4840% (0.94 1.0 0.78 16.89) = 0.269% kept QG2 ILE 79 - HG13 ILE 9 5.64 +/- 1.56 2.398% * 0.9729% (0.22 1.0 1.32 16.89) = 0.168% kept QD1 LEU 50 - HG12 ILE 79 3.86 +/- 2.24 13.976% * 0.1278% (0.40 1.0 0.10 0.26) = 0.129% kept QD1 LEU 7 - HG12 ILE 79 3.88 +/- 2.23 11.602% * 0.0144% (0.21 1.0 0.02 0.14) = 0.012% QD1 LEU 68 - HG12 ILE 79 7.39 +/- 2.33 0.741% * 0.0520% (0.77 1.0 0.02 0.02) = 0.003% QG2 VAL 39 - HG13 ILE 9 10.08 +/- 5.22 1.152% * 0.0169% (0.25 1.0 0.02 0.02) = 0.001% QD1 ILE 9 - HG2 ARG+ 78 7.04 +/- 2.44 2.958% * 0.0061% (0.09 1.0 0.02 1.33) = 0.001% QG2 VAL 39 - HG12 ILE 79 11.32 +/- 2.69 0.257% * 0.0648% (0.96 1.0 0.02 0.02) = 0.001% QD1 LEU 50 - HG2 ARG+ 78 6.78 +/- 1.87 6.321% * 0.0026% (0.04 1.0 0.02 0.39) = 0.001% HG LEU 71 - HG12 ILE 79 10.77 +/- 2.67 0.287% * 0.0471% (0.70 1.0 0.02 0.02) = 0.001% QG2 VAL 84 - HG13 ILE 9 10.28 +/- 2.52 0.533% * 0.0152% (0.23 1.0 0.02 0.02) = 0.001% QG2 VAL 84 - HG12 ILE 79 11.52 +/- 0.78 0.128% * 0.0582% (0.86 1.0 0.02 0.02) = 0.001% QD2 LEU 37 - HG12 ILE 79 11.23 +/- 1.41 0.151% * 0.0471% (0.70 1.0 0.02 0.02) = 0.001% QG1 VAL 84 - HG12 ILE 79 13.13 +/- 0.93 0.083% * 0.0648% (0.96 1.0 0.02 0.02) = 0.000% QG1 VAL 84 - HG13 ILE 9 11.80 +/- 2.52 0.249% * 0.0169% (0.25 1.0 0.02 0.02) = 0.000% QG2 ILE 79 - HG2 ARG+ 78 6.46 +/- 0.80 0.754% * 0.0054% (0.08 1.0 0.02 71.38) = 0.000% QD1 LEU 7 - HG13 ILE 9 7.72 +/- 1.32 0.993% * 0.0038% (0.06 1.0 0.02 0.45) = 0.000% QD2 LEU 37 - HG13 ILE 9 10.95 +/- 2.63 0.286% * 0.0123% (0.18 1.0 0.02 0.02) = 0.000% QD1 LEU 50 - HG13 ILE 9 9.18 +/- 1.94 0.348% * 0.0070% (0.10 1.0 0.02 0.02) = 0.000% QD1 LEU 7 - HG2 ARG+ 78 6.98 +/- 1.77 1.093% * 0.0014% (0.02 1.0 0.02 2.93) = 0.000% QD1 LEU 68 - HG13 ILE 9 12.53 +/- 1.51 0.104% * 0.0136% (0.20 1.0 0.02 0.02) = 0.000% QD1 LEU 68 - HG2 ARG+ 78 11.12 +/- 1.89 0.218% * 0.0050% (0.07 1.0 0.02 0.02) = 0.000% QG2 VAL 39 - HG2 ARG+ 78 13.73 +/- 3.22 0.108% * 0.0062% (0.09 1.0 0.02 0.02) = 0.000% HG LEU 71 - HG13 ILE 9 17.27 +/- 2.38 0.042% * 0.0123% (0.18 1.0 0.02 0.02) = 0.000% QG2 VAL 84 - HG2 ARG+ 78 12.99 +/- 1.55 0.089% * 0.0056% (0.08 1.0 0.02 0.02) = 0.000% QG1 VAL 84 - HG2 ARG+ 78 14.70 +/- 1.39 0.057% * 0.0062% (0.09 1.0 0.02 0.02) = 0.000% QD2 LEU 37 - HG2 ARG+ 78 14.27 +/- 1.90 0.076% * 0.0045% (0.07 1.0 0.02 0.02) = 0.000% HG LEU 71 - HG2 ARG+ 78 14.42 +/- 1.82 0.070% * 0.0045% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 2585 (0.72, 1.47, 27.95 ppm): 24 chemical-shift based assignments, quality = 0.732, support = 5.14, residual support = 145.4: O QD1 ILE 79 - HG12 ILE 79 2.14 +/- 0.02 43.085% * 92.2506% (0.73 10.0 5.21 147.92) = 98.229% kept QG2 VAL 73 - HG12 ILE 79 5.89 +/- 4.13 12.442% * 4.4273% (0.70 1.0 1.01 2.38) = 1.361% kept QD1 ILE 79 - HG13 ILE 9 6.34 +/- 2.07 5.682% * 2.7209% (0.19 1.0 2.25 16.89) = 0.382% kept QD2 LEU 35 - HG12 ILE 79 5.83 +/- 2.37 10.855% * 0.0496% (0.40 1.0 0.02 0.02) = 0.013% QG2 ILE 48 - HG12 ILE 79 6.07 +/- 1.68 3.951% * 0.0412% (0.33 1.0 0.02 0.02) = 0.004% QD2 LEU 35 - HG13 ILE 9 8.02 +/- 3.85 5.952% * 0.0130% (0.10 1.0 0.02 0.02) = 0.002% QD1 LEU 57 - HG12 ILE 79 8.72 +/- 1.22 0.760% * 0.0923% (0.73 1.0 0.02 0.02) = 0.002% QG2 VAL 4 - HG12 ILE 79 10.52 +/- 2.40 0.545% * 0.0923% (0.73 1.0 0.02 0.02) = 0.001% QG1 VAL 4 - HG12 ILE 79 10.47 +/- 1.76 0.469% * 0.1008% (0.80 1.0 0.02 0.02) = 0.001% QG2 ILE 48 - HG13 ILE 9 8.22 +/- 2.42 2.616% * 0.0108% (0.09 1.0 0.02 0.02) = 0.001% QD1 LEU 57 - HG13 ILE 9 10.93 +/- 2.39 1.158% * 0.0241% (0.19 1.0 0.02 0.02) = 0.001% QG1 VAL 82 - HG13 ILE 9 8.42 +/- 2.16 2.758% * 0.0098% (0.08 1.0 0.02 0.58) = 0.001% QG2 VAL 73 - HG2 ARG+ 78 8.68 +/- 2.52 2.494% * 0.0084% (0.07 1.0 0.02 3.61) = 0.001% QD1 ILE 79 - HG2 ARG+ 78 6.44 +/- 1.09 2.016% * 0.0088% (0.07 1.0 0.02 71.38) = 0.000% QG1 VAL 82 - HG12 ILE 79 10.70 +/- 1.23 0.440% * 0.0373% (0.30 1.0 0.02 0.02) = 0.000% QG2 VAL 73 - HG13 ILE 9 11.21 +/- 3.08 0.500% * 0.0229% (0.18 1.0 0.02 0.02) = 0.000% QD1 LEU 57 - HG2 ARG+ 78 8.29 +/- 1.32 0.985% * 0.0088% (0.07 1.0 0.02 0.02) = 0.000% QD2 LEU 35 - HG2 ARG+ 78 9.17 +/- 2.52 1.264% * 0.0047% (0.04 1.0 0.02 0.02) = 0.000% QG1 VAL 4 - HG13 ILE 9 13.75 +/- 1.28 0.178% * 0.0264% (0.21 1.0 0.02 0.02) = 0.000% QG2 VAL 4 - HG13 ILE 9 13.62 +/- 1.52 0.185% * 0.0241% (0.19 1.0 0.02 0.02) = 0.000% QG2 VAL 4 - HG2 ARG+ 78 13.76 +/- 2.30 0.353% * 0.0088% (0.07 1.0 0.02 0.02) = 0.000% QG1 VAL 4 - HG2 ARG+ 78 14.06 +/- 2.36 0.291% * 0.0096% (0.08 1.0 0.02 0.02) = 0.000% QG2 ILE 48 - HG2 ARG+ 78 10.00 +/- 1.56 0.548% * 0.0039% (0.03 1.0 0.02 0.02) = 0.000% QG1 VAL 82 - HG2 ARG+ 78 11.03 +/- 1.98 0.476% * 0.0036% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 2586 (4.86, 0.71, 53.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2587 (5.21, 0.71, 53.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2588 (4.87, 1.28, 27.95 ppm): 10 chemical-shift based assignments, quality = 0.463, support = 6.23, residual support = 146.2: O T HA ILE 79 - HG13 ILE 79 2.66 +/- 0.34 69.441% * 93.9966% (0.47 10.0 10.00 6.29 147.92) = 98.843% kept T HA ILE 79 - HG LEU 50 5.90 +/- 1.27 13.633% * 5.5512% (0.05 1.0 10.00 1.18 0.26) = 1.146% kept HA ASP- 54 - HG13 ILE 79 11.46 +/- 2.41 1.767% * 0.1326% (0.66 1.0 1.00 0.02 0.02) = 0.004% HA THR 10 - HG13 ILE 79 7.94 +/- 1.51 5.836% * 0.0382% (0.19 1.0 1.00 0.02 45.10) = 0.003% HA GLU- 60 - HG13 ILE 79 9.77 +/- 1.99 1.924% * 0.0537% (0.27 1.0 1.00 0.02 0.02) = 0.002% HA ASP- 83 - HG13 ILE 79 14.90 +/- 1.01 0.472% * 0.1864% (0.93 1.0 1.00 0.02 0.02) = 0.001% HA GLU- 60 - HG LEU 50 7.25 +/- 1.09 4.656% * 0.0054% (0.03 1.0 1.00 0.02 0.24) = 0.000% HA ASP- 54 - HG LEU 50 12.18 +/- 0.91 0.881% * 0.0133% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 83 - HG LEU 50 16.84 +/- 1.42 0.332% * 0.0187% (0.09 1.0 1.00 0.02 0.02) = 0.000% HA THR 10 - HG LEU 50 11.92 +/- 1.92 1.057% * 0.0038% (0.02 1.0 1.00 0.02 1.27) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 2589 (4.86, 1.47, 27.95 ppm): 12 chemical-shift based assignments, quality = 0.689, support = 5.78, residual support = 139.6: O T HA ILE 79 - HG12 ILE 79 3.36 +/- 0.51 38.026% * 74.3748% (0.73 10.0 10.00 6.04 147.92) = 92.189% kept T HA ILE 79 - HG13 ILE 9 7.39 +/- 2.09 7.719% * 14.5597% (0.19 1.0 10.00 1.50 16.89) = 3.664% kept T HA ILE 79 - HG2 ARG+ 78 5.60 +/- 0.99 12.854% * 7.1128% (0.07 1.0 10.00 4.15 71.38) = 2.980% kept HA THR 10 - HG13 ILE 9 5.48 +/- 1.43 14.682% * 1.7459% (0.10 1.0 1.00 3.33 40.37) = 0.836% kept HA THR 10 - HG12 ILE 79 8.29 +/- 1.46 5.060% * 1.9515% (0.40 1.0 1.00 0.98 45.10) = 0.322% kept HA ASP- 54 - HG12 ILE 79 12.65 +/- 2.21 1.072% * 0.0898% (0.89 1.0 1.00 0.02 0.02) = 0.003% HA ASP- 54 - HG2 ARG+ 78 8.33 +/- 2.02 6.846% * 0.0086% (0.08 1.0 1.00 0.02 0.02) = 0.002% HA ASP- 83 - HG13 ILE 9 11.63 +/- 2.80 2.082% * 0.0250% (0.25 1.0 1.00 0.02 0.02) = 0.002% HA ASP- 83 - HG12 ILE 79 14.51 +/- 0.79 0.525% * 0.0954% (0.94 1.0 1.00 0.02 0.02) = 0.002% HA THR 10 - HG2 ARG+ 78 7.54 +/- 2.50 10.186% * 0.0038% (0.04 1.0 1.00 0.02 7.68) = 0.001% HA ASP- 54 - HG13 ILE 9 15.85 +/- 3.48 0.569% * 0.0235% (0.23 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 83 - HG2 ARG+ 78 16.48 +/- 1.68 0.379% * 0.0091% (0.09 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 2590 (5.68, 1.47, 27.95 ppm): 3 chemical-shift based assignments, quality = 0.325, support = 5.09, residual support = 59.2: T HA ARG+ 78 - HG12 ILE 79 5.48 +/- 0.52 18.409% * 73.6738% (0.47 1.0 10.00 5.91 71.38) = 63.326% kept O T HA ARG+ 78 - HG2 ARG+ 78 3.28 +/- 0.59 64.380% * 7.0458% (0.04 10.0 10.00 4.74 65.18) = 21.180% kept T HA ARG+ 78 - HG13 ILE 9 7.62 +/- 2.50 17.211% * 19.2805% (0.12 1.0 10.00 2.18 1.33) = 15.494% kept Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 2591 (9.21, 0.83, 59.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2592 (8.68, 0.83, 59.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2593 (9.47, 0.83, 59.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2594 (9.21, 2.02, 39.28 ppm): 4 chemical-shift based assignments, quality = 0.252, support = 7.28, residual support = 131.9: O HN ILE 79 - HB ILE 79 2.65 +/- 0.41 51.444% * 68.2714% (0.26 10.0 7.48 147.92) = 86.947% kept HN HIS 80 - HB ILE 79 4.13 +/- 0.36 16.002% * 20.0529% (0.21 1.0 7.34 32.67) = 7.944% kept HN ILE 79 - HB ILE 9 5.93 +/- 2.13 19.226% * 8.6063% (0.16 1.0 4.22 16.89) = 4.096% kept HN HIS 80 - HB ILE 9 7.46 +/- 1.90 13.328% * 3.0694% (0.13 1.0 1.88 0.56) = 1.013% kept Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 2595 (9.47, 2.02, 39.28 ppm): 4 chemical-shift based assignments, quality = 0.748, support = 5.53, residual support = 42.8: HN THR 10 - HB ILE 79 5.32 +/- 1.27 35.798% * 61.8998% (0.93 5.46 45.10) = 50.928% kept HN THR 10 - HB ILE 9 4.10 +/- 0.55 56.264% * 37.9364% (0.56 5.60 40.37) = 49.056% kept HN LYS+ 58 - HB ILE 79 9.51 +/- 0.85 5.188% * 0.1025% (0.42 0.02 0.02) = 0.012% HN LYS+ 58 - HB ILE 9 13.35 +/- 2.39 2.750% * 0.0613% (0.25 0.02 0.02) = 0.004% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 2597 (6.93, 0.71, 53.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2598 (9.21, 0.71, 53.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2599 (9.77, 0.71, 53.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2600 (9.21, 1.28, 27.95 ppm): 2 chemical-shift based assignments, quality = 0.505, support = 7.34, residual support = 147.6: HN ILE 79 - HG13 ILE 79 3.22 +/- 0.58 87.273% * 98.7322% (0.51 7.35 147.92) = 99.813% kept HN ILE 79 - HG LEU 50 7.66 +/- 1.50 12.727% * 1.2678% (0.05 0.94 0.26) = 0.187% kept Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 2601 (8.68, 5.63, 54.16 ppm): 3 chemical-shift based assignments, quality = 0.675, support = 6.17, residual support = 52.8: O HN ALA 81 - HA HIS 80 2.24 +/- 0.07 98.519% * 99.8481% (0.68 10.0 6.17 52.80) = 99.999% kept HN VAL 84 - HA HIS 80 9.66 +/- 0.51 1.260% * 0.0259% (0.17 1.0 0.02 0.02) = 0.000% HN SER 67 - HA HIS 80 17.35 +/- 1.05 0.221% * 0.1261% (0.85 1.0 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 2602 (9.23, 5.63, 54.16 ppm): 3 chemical-shift based assignments, quality = 0.642, support = 5.81, residual support = 95.6: O HN HIS 80 - HA HIS 80 2.91 +/- 0.03 97.811% * 99.8765% (0.64 10.0 5.81 95.63) = 99.999% kept HN GLY 76 - HA HIS 80 12.48 +/- 0.59 1.269% * 0.0565% (0.36 1.0 0.02 0.02) = 0.001% HN ASP- 6 - HA HIS 80 14.03 +/- 0.97 0.920% * 0.0669% (0.43 1.0 0.02 0.02) = 0.001% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 2603 (9.46, 5.63, 54.16 ppm): 2 chemical-shift based assignments, quality = 0.836, support = 4.11, residual support = 41.3: HN THR 10 - HA HIS 80 3.97 +/- 1.03 89.901% * 99.8856% (0.84 4.11 41.31) = 99.987% kept HN LYS+ 58 - HA HIS 80 9.75 +/- 0.71 10.099% * 0.1144% (0.20 0.02 0.02) = 0.013% Distance limit 3.92 A violated in 1 structures by 0.43 A, kept. Peak 2605 (6.99, 3.31, 35.07 ppm): 2 chemical-shift based assignments, quality = 0.675, support = 4.36, residual support = 70.6: O T HD2 HIS 80 - HB2 HIS 80 3.33 +/- 0.34 37.997% * 74.3962% (0.88 10.0 10.00 4.92 95.63) = 64.037% kept T QE PHE 51 - HB2 HIS 80 2.68 +/- 0.60 62.003% * 25.6038% (0.30 1.0 10.00 3.37 25.92) = 35.963% kept Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 2606 (6.70, 3.31, 35.07 ppm): 2 chemical-shift based assignments, quality = 0.198, support = 3.95, residual support = 25.9: T QD PHE 51 - HB2 HIS 80 4.32 +/- 0.60 96.088% * 99.7818% (0.20 10.00 3.95 25.92) = 99.991% kept QD TYR 5 - HB2 HIS 80 13.13 +/- 0.89 3.912% * 0.2182% (0.43 1.00 0.02 0.02) = 0.009% Distance limit 5.12 A violated in 0 structures by 0.03 A, kept. Peak 2607 (6.69, 2.60, 35.07 ppm): 1 chemical-shift based assignment, quality = 0.227, support = 0.02, residual support = 0.02: T QD TYR 5 - HB3 HIS 80 12.93 +/- 0.94 100.000% *100.0000% (0.23 10.00 0.02 0.02) = 100.000% kept Distance limit 4.89 A violated in 20 structures by 8.05 A, eliminated. Peak unassigned. Peak 2608 (7.00, 2.60, 35.07 ppm): 2 chemical-shift based assignments, quality = 0.69, support = 3.83, residual support = 51.1: T QE PHE 51 - HB3 HIS 80 2.87 +/- 0.79 53.604% * 60.5077% (0.79 1.0 10.00 3.36 25.92) = 63.901% kept O T HD2 HIS 80 - HB3 HIS 80 3.03 +/- 0.42 46.396% * 39.4923% (0.51 10.0 10.00 4.68 95.63) = 36.099% kept Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 2609 (9.23, 2.60, 35.07 ppm): 3 chemical-shift based assignments, quality = 0.66, support = 5.6, residual support = 95.6: O HN HIS 80 - HB3 HIS 80 2.72 +/- 0.40 98.256% * 99.8765% (0.66 10.0 5.60 95.63) = 99.999% kept HN GLY 76 - HB3 HIS 80 13.26 +/- 0.68 0.969% * 0.0565% (0.37 1.0 0.02 0.02) = 0.001% HN ASP- 6 - HB3 HIS 80 14.81 +/- 1.07 0.775% * 0.0669% (0.44 1.0 0.02 0.02) = 0.001% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 2610 (9.38, 2.60, 35.07 ppm): 2 chemical-shift based assignments, quality = 0.789, support = 6.08, residual support = 93.1: HN GLN 49 - HB3 HIS 80 3.40 +/- 0.67 98.609% * 99.9337% (0.79 6.08 93.09) = 99.999% kept HN ASN 29 - HB3 HIS 80 15.14 +/- 1.11 1.391% * 0.0663% (0.16 0.02 0.02) = 0.001% Distance limit 4.92 A violated in 0 structures by 0.01 A, kept. Peak 2612 (9.23, 3.31, 35.07 ppm): 3 chemical-shift based assignments, quality = 0.647, support = 6.24, residual support = 95.6: O HN HIS 80 - HB2 HIS 80 2.93 +/- 0.43 97.958% * 99.8765% (0.65 10.0 6.24 95.63) = 99.999% kept HN GLY 76 - HB2 HIS 80 13.26 +/- 0.66 1.222% * 0.0565% (0.37 1.0 0.02 0.02) = 0.001% HN ASP- 6 - HB2 HIS 80 14.92 +/- 1.02 0.820% * 0.0669% (0.43 1.0 0.02 0.02) = 0.001% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 2613 (9.38, 3.31, 35.07 ppm): 2 chemical-shift based assignments, quality = 0.773, support = 6.4, residual support = 93.1: HN GLN 49 - HB2 HIS 80 3.95 +/- 0.94 98.120% * 99.9369% (0.77 6.40 93.09) = 99.999% kept HN ASN 29 - HB2 HIS 80 15.67 +/- 1.50 1.880% * 0.0631% (0.16 0.02 0.02) = 0.001% Distance limit 4.98 A violated in 0 structures by 0.01 A, kept. Peak 2614 (2.25, 2.60, 35.07 ppm): 7 chemical-shift based assignments, quality = 0.637, support = 5.8, residual support = 93.1: HB2 GLN 49 - HB3 HIS 80 2.39 +/- 0.78 62.242% * 90.0929% (0.66 5.99 93.09) = 95.165% kept HG2 GLN 49 - HB3 HIS 80 3.57 +/- 1.26 32.165% * 8.8152% (0.18 2.15 93.09) = 4.812% kept HG2 MET 46 - HB3 HIS 80 8.36 +/- 1.02 2.261% * 0.3010% (0.66 0.02 0.02) = 0.012% HB VAL 84 - HB3 HIS 80 10.30 +/- 1.71 1.211% * 0.2514% (0.55 0.02 0.02) = 0.005% HB3 TYR 22 - HB3 HIS 80 11.86 +/- 1.34 0.934% * 0.2181% (0.48 0.02 0.02) = 0.003% QG GLU- 94 - HB3 HIS 80 16.71 +/- 4.69 0.566% * 0.2181% (0.48 0.02 0.02) = 0.002% HG2 GLU- 19 - HB3 HIS 80 14.14 +/- 2.15 0.622% * 0.1034% (0.23 0.02 0.02) = 0.001% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 2615 (1.59, 2.60, 35.07 ppm): 11 chemical-shift based assignments, quality = 0.808, support = 5.15, residual support = 70.6: HB3 GLN 49 - HB3 HIS 80 3.50 +/- 1.12 40.176% * 50.7778% (0.91 4.64 93.09) = 56.740% kept QG2 THR 10 - HB3 HIS 80 4.00 +/- 1.03 32.385% * 47.9015% (0.68 5.84 41.31) = 43.146% kept HB2 LEU 57 - HB3 HIS 80 6.59 +/- 1.09 9.170% * 0.1757% (0.73 0.02 0.37) = 0.045% HG2 ARG+ 47 - HB3 HIS 80 6.90 +/- 1.60 7.836% * 0.1419% (0.59 0.02 0.02) = 0.031% HB3 LYS+ 58 - HB3 HIS 80 10.48 +/- 1.23 1.934% * 0.1858% (0.77 0.02 0.02) = 0.010% HB3 LEU 37 - HB3 HIS 80 13.66 +/- 3.43 1.877% * 0.1833% (0.76 0.02 0.02) = 0.010% QD LYS+ 58 - HB3 HIS 80 10.00 +/- 1.11 2.049% * 0.1331% (0.55 0.02 0.02) = 0.008% HG3 LYS+ 34 - HB3 HIS 80 12.46 +/- 3.33 2.917% * 0.0902% (0.37 0.02 0.02) = 0.007% QD LYS+ 66 - HB3 HIS 80 16.79 +/- 1.13 0.396% * 0.2175% (0.90 0.02 0.02) = 0.002% HB VAL 73 - HB3 HIS 80 12.63 +/- 2.16 1.200% * 0.0339% (0.14 0.02 0.02) = 0.001% QB ARG+ 115 - HB3 HIS 80 47.11 +/-13.75 0.062% * 0.1593% (0.66 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 2616 (2.59, 3.31, 35.07 ppm): 8 chemical-shift based assignments, quality = 0.874, support = 4.26, residual support = 95.6: O T HB3 HIS 80 - HB2 HIS 80 1.75 +/- 0.00 96.073% * 99.4773% (0.87 10.0 10.00 4.26 95.63) = 99.996% kept HB3 ASP- 93 - HB2 HIS 80 16.82 +/- 4.81 2.158% * 0.1013% (0.89 1.0 1.00 0.02 0.02) = 0.002% QG MET 18 - HB2 HIS 80 9.91 +/- 2.00 0.982% * 0.0616% (0.54 1.0 1.00 0.02 0.02) = 0.001% HB3 TYR 5 - HB2 HIS 80 13.51 +/- 0.95 0.221% * 0.0995% (0.87 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 75 - HB2 HIS 80 16.79 +/- 0.74 0.112% * 0.0880% (0.77 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 6 - HB2 HIS 80 15.27 +/- 1.17 0.154% * 0.0616% (0.54 1.0 1.00 0.02 0.02) = 0.000% QB ASN 29 - HB2 HIS 80 15.18 +/- 1.41 0.164% * 0.0534% (0.47 1.0 1.00 0.02 0.02) = 0.000% QE LYS+ 99 - HB2 HIS 80 19.74 +/- 5.08 0.136% * 0.0575% (0.50 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 2617 (2.25, 3.31, 35.07 ppm): 6 chemical-shift based assignments, quality = 0.843, support = 5.85, residual support = 93.1: T HB2 GLN 49 - HB2 HIS 80 2.82 +/- 0.64 85.551% * 99.6963% (0.84 10.00 5.85 93.09) = 99.991% kept HB VAL 84 - HB2 HIS 80 10.54 +/- 1.74 2.766% * 0.0914% (0.77 1.00 0.02 0.02) = 0.003% HG2 MET 46 - HB2 HIS 80 8.66 +/- 1.11 4.710% * 0.0473% (0.40 1.00 0.02 0.02) = 0.003% QG GLU- 94 - HB2 HIS 80 16.63 +/- 4.66 4.316% * 0.0293% (0.25 1.00 0.02 0.02) = 0.001% HB3 TYR 22 - HB2 HIS 80 12.16 +/- 1.35 1.283% * 0.0844% (0.71 1.00 0.02 0.02) = 0.001% HG2 GLU- 19 - HB2 HIS 80 13.91 +/- 2.32 1.373% * 0.0513% (0.43 1.00 0.02 0.02) = 0.001% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 2618 (1.60, 3.31, 35.07 ppm): 13 chemical-shift based assignments, quality = 0.793, support = 4.69, residual support = 84.3: T HB3 GLN 49 - HB2 HIS 80 3.94 +/- 0.74 34.972% * 82.1309% (0.82 10.00 4.56 93.09) = 83.068% kept QG2 THR 10 - HB2 HIS 80 4.09 +/- 1.25 33.596% * 17.3889% (0.65 1.00 5.37 41.31) = 16.895% kept HB2 LEU 57 - HB2 HIS 80 6.89 +/- 1.20 9.215% * 0.0468% (0.47 1.00 0.02 0.37) = 0.012% HG2 ARG+ 47 - HB2 HIS 80 7.22 +/- 1.58 9.829% * 0.0334% (0.33 1.00 0.02 0.02) = 0.009% HB3 LYS+ 58 - HB2 HIS 80 10.77 +/- 1.29 2.207% * 0.0781% (0.78 1.00 0.02 0.02) = 0.005% HB3 LEU 37 - HB2 HIS 80 14.11 +/- 3.38 1.522% * 0.0882% (0.88 1.00 0.02 0.02) = 0.004% QD LYS+ 58 - HB2 HIS 80 10.21 +/- 0.75 2.356% * 0.0303% (0.30 1.00 0.02 0.02) = 0.002% QD LYS+ 66 - HB2 HIS 80 17.15 +/- 1.11 0.459% * 0.0842% (0.84 1.00 0.02 0.02) = 0.001% HB VAL 73 - HB2 HIS 80 12.86 +/- 2.42 1.268% * 0.0303% (0.30 1.00 0.02 0.02) = 0.001% HG3 LYS+ 34 - HB2 HIS 80 12.89 +/- 3.27 1.674% * 0.0176% (0.18 1.00 0.02 0.02) = 0.001% HG2 LYS+ 34 - HB2 HIS 80 13.16 +/- 3.45 1.756% * 0.0137% (0.14 1.00 0.02 0.02) = 0.001% HD3 LYS+ 34 - HB2 HIS 80 13.05 +/- 2.21 1.039% * 0.0176% (0.18 1.00 0.02 0.02) = 0.001% QB ARG+ 115 - HB2 HIS 80 46.87 +/-13.89 0.107% * 0.0399% (0.40 1.00 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 2619 (4.84, 3.31, 35.07 ppm): 5 chemical-shift based assignments, quality = 0.729, support = 4.06, residual support = 33.3: HA ILE 79 - HB2 HIS 80 4.68 +/- 0.45 48.564% * 54.3681% (0.68 4.91 32.67) = 70.832% kept HA THR 10 - HB2 HIS 80 6.26 +/- 1.44 26.657% * 31.9760% (0.88 2.23 41.31) = 22.867% kept HA ASN 12 - HB2 HIS 80 7.82 +/- 1.62 17.443% * 13.4194% (0.71 1.16 10.65) = 6.280% kept HA ASP- 54 - HB2 HIS 80 12.76 +/- 1.74 2.958% * 0.1642% (0.50 0.02 0.02) = 0.013% HA ASP- 83 - HB2 HIS 80 11.07 +/- 0.61 4.378% * 0.0723% (0.22 0.02 0.02) = 0.008% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 2620 (3.31, 2.60, 35.07 ppm): 4 chemical-shift based assignments, quality = 0.891, support = 4.26, residual support = 95.6: O T HB2 HIS 80 - HB3 HIS 80 1.75 +/- 0.00 98.775% * 99.6667% (0.89 10.0 10.00 4.26 95.63) = 99.999% kept QB TYR 77 - HB3 HIS 80 8.81 +/- 1.06 0.921% * 0.0738% (0.66 1.0 1.00 0.02 0.02) = 0.001% T HA ARG+ 74 - HB3 HIS 80 14.89 +/- 1.25 0.174% * 0.1781% (0.16 1.0 10.00 0.02 0.02) = 0.000% HD2 ARG+ 74 - HB3 HIS 80 16.38 +/- 1.30 0.130% * 0.0814% (0.73 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 2621 (4.94, 5.24, 50.28 ppm): 3 chemical-shift based assignments, quality = 0.569, support = 3.36, residual support = 7.08: HA ILE 48 - HA ALA 81 3.53 +/- 0.89 92.294% * 99.0191% (0.57 3.36 7.08) = 99.952% kept HA GLU- 19 - HA ALA 81 12.23 +/- 2.33 5.282% * 0.7040% (0.68 0.02 0.02) = 0.041% HA ASP- 6 - HA ALA 81 14.60 +/- 1.50 2.424% * 0.2769% (0.27 0.02 0.02) = 0.007% Distance limit 4.01 A violated in 0 structures by 0.19 A, kept. Peak 2622 (1.82, 5.24, 50.28 ppm): 10 chemical-shift based assignments, quality = 0.488, support = 1.83, residual support = 11.9: HB3 MET 46 - HA ALA 81 4.37 +/- 1.28 28.321% * 15.0646% (0.70 1.00 1.27 0.94) = 47.228% kept QG2 THR 10 - HA ALA 81 4.39 +/- 1.06 27.066% * 8.4114% (0.14 1.00 3.63 41.94) = 25.202% kept T HB2 LEU 50 - HA ALA 81 9.65 +/- 0.78 1.932% * 67.0532% (0.57 10.00 0.70 0.02) = 14.344% kept HB VAL 82 - HA ALA 81 4.88 +/- 0.49 16.590% * 5.4420% (0.16 1.00 2.08 9.19) = 9.994% kept HG LEU 35 - HA ALA 81 8.12 +/- 2.95 7.531% * 3.3792% (0.78 1.00 0.26 0.02) = 2.817% kept HB2 LEU 35 - HA ALA 81 8.04 +/- 2.86 12.098% * 0.2619% (0.78 1.00 0.02 0.02) = 0.351% kept HG2 LYS+ 32 - HA ALA 81 11.32 +/- 1.90 1.369% * 0.2207% (0.65 1.00 0.02 0.02) = 0.033% QB LYS+ 32 - HA ALA 81 8.77 +/- 2.46 3.469% * 0.0523% (0.16 1.00 0.02 0.02) = 0.020% HB3 LYS+ 58 - HA ALA 81 13.69 +/- 1.16 0.780% * 0.0684% (0.20 1.00 0.02 0.02) = 0.006% HG3 PRO 17 - HA ALA 81 13.39 +/- 1.64 0.843% * 0.0463% (0.14 1.00 0.02 0.02) = 0.004% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 2623 (0.83, 5.24, 50.28 ppm): 10 chemical-shift based assignments, quality = 0.671, support = 1.2, residual support = 2.81: QG2 VAL 84 - HA ALA 81 5.01 +/- 0.52 18.995% * 22.1147% (0.76 1.28 0.34) = 27.167% kept QG2 ILE 79 - HA ALA 81 4.95 +/- 0.84 19.944% * 20.8620% (0.77 1.19 5.70) = 26.909% kept QD1 ILE 9 - HA ALA 81 6.60 +/- 2.20 15.931% * 16.8575% (0.51 1.45 3.91) = 17.368% kept QG2 ILE 9 - HA ALA 81 6.63 +/- 1.31 10.644% * 17.5263% (0.60 1.28 3.91) = 12.065% kept QG2 VAL 39 - HA ALA 81 7.60 +/- 3.51 14.301% * 9.1109% (0.63 0.63 0.02) = 8.427% kept QG1 VAL 84 - HA ALA 81 6.71 +/- 0.78 9.634% * 12.7769% (0.57 0.98 0.34) = 7.961% kept QD2 LEU 61 - HA ALA 81 9.58 +/- 3.08 5.055% * 0.1477% (0.32 0.02 0.02) = 0.048% QD2 LEU 37 - HA ALA 81 9.39 +/- 1.30 3.192% * 0.1109% (0.24 0.02 0.02) = 0.023% HG LEU 71 - HA ALA 81 14.75 +/- 1.27 0.839% * 0.3584% (0.78 0.02 0.02) = 0.019% QD1 LEU 68 - HA ALA 81 12.44 +/- 1.53 1.464% * 0.1348% (0.29 0.02 0.02) = 0.013% Distance limit 4.29 A violated in 0 structures by 0.02 A, kept. Peak 2624 (0.66, 5.24, 50.28 ppm): 2 chemical-shift based assignments, quality = 0.655, support = 2.44, residual support = 7.07: QD1 ILE 48 - HA ALA 81 3.85 +/- 0.85 90.152% * 99.0826% (0.65 2.45 7.08) = 99.899% kept QD1 LEU 31 - HA ALA 81 9.32 +/- 1.15 9.848% * 0.9174% (0.74 0.02 0.02) = 0.101% kept Distance limit 3.41 A violated in 3 structures by 0.60 A, kept. Peak 2625 (0.83, 4.30, 59.99 ppm): 10 chemical-shift based assignments, quality = 0.725, support = 1.7, residual support = 5.73: QG2 VAL 84 - HA VAL 82 5.18 +/- 0.81 23.593% * 36.0587% (0.81 2.20 9.41) = 46.975% kept QG2 VAL 39 - HA VAL 82 6.91 +/- 5.08 28.628% * 17.9276% (0.67 1.32 0.81) = 28.339% kept QG1 VAL 84 - HA VAL 82 6.64 +/- 0.70 8.562% * 22.6162% (0.61 1.83 9.41) = 10.692% kept QG2 ILE 9 - HA VAL 82 7.44 +/- 1.81 11.640% * 10.6936% (0.64 0.82 0.58) = 6.873% kept QD1 ILE 9 - HA VAL 82 7.48 +/- 2.10 13.600% * 7.7461% (0.55 0.70 0.58) = 5.817% kept QG2 ILE 79 - HA VAL 82 7.74 +/- 0.64 5.311% * 4.2464% (0.83 0.25 0.02) = 1.245% kept QD2 LEU 37 - HA VAL 82 10.08 +/- 1.89 5.516% * 0.1049% (0.26 0.02 0.02) = 0.032% QD2 LEU 61 - HA VAL 82 12.31 +/- 3.02 2.162% * 0.1397% (0.35 0.02 0.02) = 0.017% HG LEU 71 - HA VAL 82 18.85 +/- 1.23 0.365% * 0.3391% (0.84 0.02 0.02) = 0.007% QD1 LEU 68 - HA VAL 82 15.55 +/- 1.68 0.623% * 0.1275% (0.32 0.02 0.02) = 0.004% Distance limit 3.84 A violated in 0 structures by 0.15 A, kept. Peak 2626 (0.68, 4.30, 59.99 ppm): 8 chemical-shift based assignments, quality = 0.545, support = 3.21, residual support = 20.3: O QG1 VAL 82 - HA VAL 82 2.99 +/- 0.26 81.217% * 99.7693% (0.55 10.0 3.21 20.32) = 99.993% kept QD1 ILE 48 - HA VAL 82 6.62 +/- 0.92 9.872% * 0.0238% (0.13 1.0 0.02 8.62) = 0.003% QD1 ILE 79 - HA VAL 82 9.50 +/- 0.95 3.120% * 0.0343% (0.19 1.0 0.02 0.02) = 0.001% QD1 LEU 57 - HA VAL 82 10.37 +/- 1.48 2.524% * 0.0343% (0.19 1.0 0.02 0.02) = 0.001% QD1 LEU 31 - HA VAL 82 12.17 +/- 1.10 1.430% * 0.0385% (0.21 1.0 0.02 0.02) = 0.001% QG2 VAL 73 - HA VAL 82 14.86 +/- 3.18 0.972% * 0.0385% (0.21 1.0 0.02 0.02) = 0.000% QG2 VAL 4 - HA VAL 82 18.04 +/- 1.93 0.438% * 0.0343% (0.19 1.0 0.02 0.02) = 0.000% QG1 VAL 4 - HA VAL 82 17.89 +/- 1.46 0.428% * 0.0270% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.04 A, kept. Peak 2627 (0.84, 1.85, 35.72 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2628 (0.68, 1.85, 35.72 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2629 (5.23, 1.85, 35.72 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2630 (2.22, 0.69, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2631 (2.83, 0.69, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2632 (5.22, 0.69, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2633 (8.61, 5.24, 50.28 ppm): 5 chemical-shift based assignments, quality = 0.599, support = 2.38, residual support = 9.19: O HN VAL 82 - HA ALA 81 2.23 +/- 0.04 96.191% * 99.5697% (0.60 10.0 2.38 9.19) = 99.996% kept HN LEU 61 - HA ALA 81 9.37 +/- 2.90 2.378% * 0.1277% (0.77 1.0 0.02 0.02) = 0.003% HN LEU 57 - HA ALA 81 12.67 +/- 0.85 0.545% * 0.1232% (0.74 1.0 0.02 0.02) = 0.001% HN GLU- 19 - HA ALA 81 12.14 +/- 2.14 0.832% * 0.0536% (0.32 1.0 0.02 0.02) = 0.000% HN MET 1 - HA ALA 81 27.20 +/- 1.23 0.054% * 0.1257% (0.76 1.0 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 2634 (8.66, 5.24, 50.28 ppm): 3 chemical-shift based assignments, quality = 0.628, support = 0.02, residual support = 0.284: HN VAL 84 - HA ALA 81 6.06 +/- 0.32 72.836% * 52.1659% (0.68 0.02 0.34) = 83.288% kept HN THR 85 - HA ALA 81 8.82 +/- 0.52 24.108% * 29.2726% (0.38 0.02 0.02) = 15.469% kept HN SER 67 - HA ALA 81 17.81 +/- 1.02 3.056% * 18.5616% (0.24 0.02 0.02) = 1.243% kept Distance limit 3.71 A violated in 20 structures by 2.24 A, eliminated. Peak unassigned. Peak 2635 (9.06, 5.24, 50.28 ppm): 1 chemical-shift based assignment, quality = 0.777, support = 3.0, residual support = 6.0: HN ARG+ 47 - HA ALA 81 2.78 +/- 0.81 100.000% *100.0000% (0.78 3.00 6.00) = 100.000% kept Distance limit 4.36 A violated in 0 structures by 0.01 A, kept. Peak 2636 (9.37, 5.24, 50.28 ppm): 2 chemical-shift based assignments, quality = 0.569, support = 4.94, residual support = 13.4: HN GLN 49 - HA ALA 81 4.23 +/- 0.57 97.421% * 99.8453% (0.57 4.94 13.37) = 99.996% kept HN ASN 29 - HA ALA 81 15.05 +/- 1.40 2.579% * 0.1547% (0.22 0.02 0.02) = 0.004% Distance limit 4.65 A violated in 0 structures by 0.08 A, kept. Peak 2637 (8.68, 1.07, 63.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2638 (8.62, 4.30, 59.99 ppm): 5 chemical-shift based assignments, quality = 0.797, support = 3.74, residual support = 20.3: O HN VAL 82 - HA VAL 82 2.88 +/- 0.05 95.865% * 99.6883% (0.80 10.0 3.74 20.32) = 99.997% kept HN LEU 61 - HA VAL 82 13.13 +/- 2.40 1.309% * 0.1033% (0.83 1.0 0.02 0.02) = 0.001% HN LEU 57 - HA VAL 82 15.73 +/- 1.30 0.647% * 0.0805% (0.64 1.0 0.02 0.02) = 0.001% HN GLU- 19 - HA VAL 82 12.77 +/- 2.38 2.095% * 0.0235% (0.19 1.0 0.02 0.02) = 0.001% HN MET 1 - HA VAL 82 30.43 +/- 1.49 0.083% * 0.1045% (0.84 1.0 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 2639 (8.33, 4.30, 59.99 ppm): 11 chemical-shift based assignments, quality = 0.729, support = 4.07, residual support = 16.3: O HN ASP- 83 - HA VAL 82 2.41 +/- 0.14 80.422% * 95.0716% (0.73 10.0 4.08 16.34) = 99.644% kept HN THR 11 - HA VAL 82 5.50 +/- 0.75 8.053% * 2.5309% (0.21 1.0 1.85 0.02) = 0.266% kept HN VAL 39 - HA VAL 82 9.85 +/- 3.45 3.573% * 1.8067% (0.64 1.0 0.43 0.81) = 0.084% HN ASN 88 - HA VAL 82 7.21 +/- 1.88 6.457% * 0.0577% (0.44 1.0 0.02 0.02) = 0.005% HN ASP- 105 - HA VAL 82 27.91 +/- 9.21 0.554% * 0.0577% (0.44 1.0 0.02 0.02) = 0.000% HN GLN 56 - HA VAL 82 17.58 +/- 0.93 0.219% * 0.1037% (0.80 1.0 0.02 0.02) = 0.000% HN GLU- 101 - HA VAL 82 22.08 +/- 4.95 0.182% * 0.0951% (0.73 1.0 0.02 0.02) = 0.000% HN LEU 28 - HA VAL 82 19.43 +/- 1.33 0.165% * 0.0915% (0.70 1.0 0.02 0.02) = 0.000% HN GLU- 3 - HA VAL 82 24.91 +/- 1.49 0.079% * 0.0709% (0.55 1.0 0.02 0.02) = 0.000% HN ASP- 112 - HA VAL 82 43.11 +/-13.84 0.054% * 0.0951% (0.73 1.0 0.02 0.02) = 0.000% HN MET 102 - HA VAL 82 23.79 +/- 6.37 0.242% * 0.0192% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 2640 (8.62, 1.85, 35.72 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2641 (8.33, 1.85, 35.72 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2642 (8.33, 0.69, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2643 (8.62, 0.69, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2644 (6.99, 0.69, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2645 (7.33, 0.69, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2646 (4.82, 0.69, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2647 (2.87, 2.45, 41.54 ppm): 6 chemical-shift based assignments, quality = 0.762, support = 3.0, residual support = 36.4: O T HB2 ASP- 83 - HB3 ASP- 83 1.75 +/- 0.00 98.249% * 99.4763% (0.76 10.0 10.00 3.00 36.40) = 99.997% kept T HB2 ASP- 83 - HB3 ASP- 90 9.61 +/- 2.30 1.054% * 0.2084% (0.16 1.0 10.00 0.02 0.02) = 0.002% HB3 TYR 100 - HB3 ASP- 83 20.66 +/- 6.60 0.400% * 0.0649% (0.50 1.0 1.00 0.02 0.02) = 0.000% T HB2 ASP- 83 - HB3 ASP- 54 25.85 +/- 1.18 0.031% * 0.2223% (0.17 1.0 10.00 0.02 0.02) = 0.000% HB3 TYR 100 - HB3 ASP- 54 27.57 +/- 9.02 0.143% * 0.0145% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 100 - HB3 ASP- 90 19.82 +/- 4.08 0.122% * 0.0136% (0.10 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.59 A violated in 0 structures by 0.00 A, kept. Peak 2648 (2.45, 2.87, 41.54 ppm): 5 chemical-shift based assignments, quality = 0.747, support = 3.0, residual support = 36.4: O T HB3 ASP- 83 - HB2 ASP- 83 1.75 +/- 0.00 98.517% * 99.1931% (0.75 10.0 10.00 3.00 36.40) = 99.995% kept T HB3 ASP- 90 - HB2 ASP- 83 9.61 +/- 2.30 1.057% * 0.4537% (0.34 1.0 10.00 0.02 0.02) = 0.005% T HB3 ASP- 54 - HB2 ASP- 83 25.85 +/- 1.18 0.031% * 0.3123% (0.24 1.0 10.00 0.02 0.02) = 0.000% QB ASP- 15 - HB2 ASP- 83 12.76 +/- 2.03 0.354% * 0.0156% (0.12 1.0 1.00 0.02 0.02) = 0.000% HG3 MET 26 - HB2 ASP- 83 24.79 +/- 2.58 0.040% * 0.0252% (0.19 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.61 A violated in 0 structures by 0.00 A, kept. Peak 2649 (4.88, 2.45, 41.54 ppm): 12 chemical-shift based assignments, quality = 0.586, support = 2.96, residual support = 36.6: O T HA ASP- 83 - HB3 ASP- 83 2.68 +/- 0.26 51.658% * 88.2888% (0.64 10.0 10.00 3.00 36.40) = 89.896% kept O HA ASP- 54 - HB3 ASP- 54 2.82 +/- 0.18 44.583% * 11.4961% (0.08 10.0 1.00 2.63 38.12) = 10.102% kept HA ASP- 83 - HB3 ASP- 90 10.13 +/- 1.90 1.325% * 0.0185% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 60 - HB3 ASP- 83 16.62 +/- 1.79 0.246% * 0.0474% (0.34 1.0 1.00 0.02 0.02) = 0.000% HA ILE 79 - HB3 ASP- 83 14.94 +/- 0.62 0.308% * 0.0326% (0.24 1.0 1.00 0.02 0.02) = 0.000% HA ILE 79 - HB3 ASP- 54 12.54 +/- 1.25 0.580% * 0.0073% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 54 - HB3 ASP- 83 24.47 +/- 1.52 0.071% * 0.0515% (0.37 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 60 - HB3 ASP- 90 17.39 +/- 3.99 0.345% * 0.0099% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 60 - HB3 ASP- 54 15.37 +/- 0.96 0.284% * 0.0106% (0.08 1.0 1.00 0.02 0.02) = 0.000% HA ILE 79 - HB3 ASP- 90 15.30 +/- 2.46 0.386% * 0.0068% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 54 - HB3 ASP- 90 22.24 +/- 3.77 0.144% * 0.0108% (0.08 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 83 - HB3 ASP- 54 24.47 +/- 0.95 0.070% * 0.0197% (0.14 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 2650 (4.86, 2.87, 41.54 ppm): 4 chemical-shift based assignments, quality = 0.747, support = 3.0, residual support = 36.4: O T HA ASP- 83 - HB2 ASP- 83 2.82 +/- 0.25 97.562% * 99.7864% (0.75 10.0 10.00 3.00 36.40) = 99.999% kept HA THR 10 - HB2 ASP- 83 11.78 +/- 1.04 1.596% * 0.0419% (0.31 1.0 1.00 0.02 0.02) = 0.001% HA ILE 79 - HB2 ASP- 83 15.28 +/- 0.60 0.677% * 0.0778% (0.58 1.0 1.00 0.02 0.02) = 0.001% HA ASP- 54 - HB2 ASP- 83 24.69 +/- 1.84 0.165% * 0.0940% (0.70 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 2651 (8.34, 2.87, 41.54 ppm): 10 chemical-shift based assignments, quality = 0.762, support = 3.78, residual support = 36.4: O HN ASP- 83 - HB2 ASP- 83 3.03 +/- 0.46 56.411% * 99.3265% (0.76 10.0 3.79 36.40) = 99.937% kept HN ASN 88 - HB2 ASP- 83 5.18 +/- 2.65 35.781% * 0.0830% (0.64 1.0 0.02 7.58) = 0.053% HN ASP- 105 - HB2 ASP- 83 27.36 +/-10.70 3.813% * 0.0830% (0.64 1.0 0.02 0.02) = 0.006% HN THR 11 - HB2 ASP- 83 9.91 +/- 0.89 1.719% * 0.0523% (0.40 1.0 0.02 0.02) = 0.002% HN GLU- 101 - HB2 ASP- 83 21.91 +/- 6.34 0.684% * 0.0993% (0.76 1.0 0.02 0.02) = 0.001% HN VAL 39 - HB2 ASP- 83 12.72 +/- 2.67 1.123% * 0.0445% (0.34 1.0 0.02 0.82) = 0.001% HN GLN 56 - HB2 ASP- 83 22.17 +/- 0.80 0.168% * 0.0682% (0.52 1.0 0.02 0.02) = 0.000% HN LEU 28 - HB2 ASP- 83 23.14 +/- 1.28 0.147% * 0.0523% (0.40 1.0 0.02 0.02) = 0.000% HN ASP- 112 - HB2 ASP- 83 42.90 +/-13.66 0.077% * 0.0993% (0.76 1.0 0.02 0.02) = 0.000% HN GLU- 3 - HB2 ASP- 83 29.34 +/- 1.76 0.076% * 0.0917% (0.70 1.0 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 2652 (8.65, 2.87, 41.54 ppm): 3 chemical-shift based assignments, quality = 0.682, support = 3.75, residual support = 15.9: HN THR 85 - HB2 ASP- 83 3.84 +/- 0.71 53.066% * 41.9162% (0.76 3.15 12.39) = 54.313% kept HN VAL 84 - HB2 ASP- 83 4.34 +/- 0.15 36.551% * 48.4565% (0.61 4.54 20.36) = 43.247% kept HN VAL 82 - HB2 ASP- 83 6.79 +/- 0.30 10.383% * 9.6273% (0.17 3.25 16.34) = 2.441% kept Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 2653 (8.34, 2.45, 41.54 ppm): 30 chemical-shift based assignments, quality = 0.756, support = 3.69, residual support = 34.9: O HN ASP- 83 - HB3 ASP- 83 2.78 +/- 0.59 37.117% * 87.2717% (0.77 10.0 3.81 36.40) = 94.871% kept HN ASN 88 - HB3 ASP- 83 5.05 +/- 2.63 24.090% * 5.4672% (0.64 1.0 1.50 7.58) = 3.857% kept HN GLN 56 - HB3 ASP- 54 4.41 +/- 0.79 13.228% * 1.4866% (0.12 1.0 2.22 6.30) = 0.576% kept HN ASN 88 - HB3 ASP- 90 5.97 +/- 2.03 13.623% * 1.4127% (0.13 1.0 1.85 3.04) = 0.564% kept HN THR 11 - HB3 ASP- 83 9.43 +/- 1.00 1.124% * 3.6236% (0.40 1.0 1.58 0.02) = 0.119% kept HN ASP- 105 - HB3 ASP- 83 27.06 +/-11.00 3.313% * 0.0729% (0.64 1.0 0.02 0.02) = 0.007% HN GLU- 101 - HB3 ASP- 83 21.63 +/- 6.39 0.671% * 0.0873% (0.77 1.0 0.02 0.02) = 0.002% HN ASP- 83 - HB3 ASP- 90 9.30 +/- 2.31 2.173% * 0.0183% (0.16 1.0 0.02 0.02) = 0.001% HN VAL 39 - HB3 ASP- 83 12.25 +/- 3.44 0.656% * 0.0391% (0.34 1.0 0.02 0.82) = 0.001% HN THR 11 - HB3 ASP- 90 10.05 +/- 2.35 1.223% * 0.0096% (0.08 1.0 0.02 0.02) = 0.000% HN ASP- 105 - HB3 ASP- 54 33.80 +/-12.21 0.365% * 0.0163% (0.14 1.0 0.02 0.02) = 0.000% HN GLN 56 - HB3 ASP- 83 21.99 +/- 0.81 0.097% * 0.0599% (0.53 1.0 0.02 0.02) = 0.000% HN GLU- 101 - HB3 ASP- 90 20.77 +/- 4.56 0.241% * 0.0183% (0.16 1.0 0.02 0.02) = 0.000% HN ASP- 112 - HB3 ASP- 83 42.74 +/-14.03 0.046% * 0.0873% (0.77 1.0 0.02 0.02) = 0.000% HN LEU 28 - HB3 ASP- 83 22.93 +/- 1.60 0.081% * 0.0459% (0.40 1.0 0.02 0.02) = 0.000% HN GLU- 3 - HB3 ASP- 83 28.86 +/- 1.47 0.043% * 0.0806% (0.71 1.0 0.02 0.02) = 0.000% HN ASP- 105 - HB3 ASP- 90 27.59 +/- 7.47 0.191% * 0.0153% (0.13 1.0 0.02 0.02) = 0.000% HN VAL 39 - HB3 ASP- 90 16.08 +/- 4.69 0.349% * 0.0082% (0.07 1.0 0.02 0.02) = 0.000% HN LEU 28 - HB3 ASP- 54 18.56 +/- 2.48 0.262% * 0.0103% (0.09 1.0 0.02 0.02) = 0.000% HN THR 11 - HB3 ASP- 54 17.28 +/- 1.75 0.247% * 0.0103% (0.09 1.0 0.02 0.02) = 0.000% HN GLN 56 - HB3 ASP- 90 20.00 +/- 3.69 0.195% * 0.0126% (0.11 1.0 0.02 0.02) = 0.000% HN GLU- 3 - HB3 ASP- 54 20.38 +/- 1.27 0.121% * 0.0180% (0.16 1.0 0.02 0.02) = 0.000% HN GLU- 101 - HB3 ASP- 54 28.36 +/- 9.28 0.104% * 0.0195% (0.17 1.0 0.02 0.02) = 0.000% HN ASP- 83 - HB3 ASP- 54 23.26 +/- 0.95 0.086% * 0.0195% (0.17 1.0 0.02 0.02) = 0.000% HN ASN 88 - HB3 ASP- 54 24.68 +/- 2.71 0.078% * 0.0163% (0.14 1.0 0.02 0.02) = 0.000% HN VAL 39 - HB3 ASP- 54 22.89 +/- 1.58 0.097% * 0.0087% (0.08 1.0 0.02 0.02) = 0.000% HN ASP- 112 - HB3 ASP- 90 42.88 +/-12.05 0.042% * 0.0183% (0.16 1.0 0.02 0.02) = 0.000% HN LEU 28 - HB3 ASP- 90 24.51 +/- 2.79 0.078% * 0.0096% (0.08 1.0 0.02 0.02) = 0.000% HN GLU- 3 - HB3 ASP- 90 29.62 +/- 2.45 0.041% * 0.0169% (0.15 1.0 0.02 0.02) = 0.000% HN ASP- 112 - HB3 ASP- 54 48.52 +/-15.15 0.019% * 0.0195% (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 2654 (8.65, 2.45, 41.54 ppm): 6 chemical-shift based assignments, quality = 0.721, support = 3.94, residual support = 16.9: HN VAL 84 - HB3 ASP- 83 4.47 +/- 0.20 39.481% * 61.8097% (0.76 4.52 20.36) = 57.063% kept HN THR 85 - HB3 ASP- 83 4.21 +/- 0.79 48.344% * 37.9684% (0.67 3.17 12.39) = 42.922% kept HN THR 85 - HB3 ASP- 90 10.09 +/- 2.57 6.418% * 0.0501% (0.14 0.02 0.02) = 0.008% HN VAL 84 - HB3 ASP- 90 9.83 +/- 1.99 5.269% * 0.0573% (0.16 0.02 0.02) = 0.007% HN VAL 84 - HB3 ASP- 54 23.55 +/- 1.00 0.282% * 0.0611% (0.17 0.02 0.02) = 0.000% HN THR 85 - HB3 ASP- 54 26.04 +/- 1.24 0.207% * 0.0535% (0.15 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 2655 (8.65, 4.17, 62.90 ppm): 2 chemical-shift based assignments, quality = 0.902, support = 4.25, residual support = 28.3: O HN VAL 84 - HA VAL 84 2.76 +/- 0.12 60.097% * 48.8891% (0.89 10.0 4.09 37.02) = 59.027% kept O HN THR 85 - HA VAL 84 3.23 +/- 0.42 39.903% * 51.1109% (0.93 10.0 4.48 15.81) = 40.973% kept Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 2656 (0.85, 4.17, 62.90 ppm): 11 chemical-shift based assignments, quality = 0.812, support = 3.26, residual support = 37.0: O QG1 VAL 84 - HA VAL 84 2.88 +/- 0.39 40.466% * 56.5629% (0.93 10.0 1.00 2.70 37.02) = 50.091% kept O QG2 VAL 84 - HA VAL 84 2.57 +/- 0.31 53.568% * 42.5597% (0.70 10.0 1.00 3.81 37.02) = 49.893% kept T QD2 LEU 37 - HA VAL 84 12.45 +/- 2.53 0.937% * 0.5256% (0.86 1.0 10.00 0.02 0.02) = 0.011% QG2 VAL 39 - HA VAL 84 9.75 +/- 3.00 1.587% * 0.0541% (0.89 1.0 1.00 0.02 0.02) = 0.002% QD1 ILE 9 - HA VAL 84 11.17 +/- 2.38 1.135% * 0.0581% (0.95 1.0 1.00 0.02 0.02) = 0.001% QG2 ILE 9 - HA VAL 84 11.11 +/- 1.50 0.794% * 0.0554% (0.91 1.0 1.00 0.02 0.02) = 0.001% QG2 ILE 79 - HA VAL 84 11.05 +/- 0.93 0.683% * 0.0403% (0.66 1.0 1.00 0.02 0.02) = 0.001% QD1 LEU 50 - HA VAL 84 14.75 +/- 1.18 0.291% * 0.0355% (0.58 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 68 - HA VAL 84 18.09 +/- 1.73 0.163% * 0.0554% (0.91 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 7 - HA VAL 84 15.35 +/- 1.42 0.276% * 0.0220% (0.36 1.0 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA VAL 84 20.60 +/- 1.14 0.100% * 0.0308% (0.50 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 2658 (0.68, 4.17, 62.90 ppm): 7 chemical-shift based assignments, quality = 0.505, support = 1.74, residual support = 9.4: QG1 VAL 82 - HA VAL 84 3.38 +/- 0.39 84.695% * 97.4376% (0.50 1.74 9.41) = 99.920% kept QD1 ILE 48 - HA VAL 84 7.95 +/- 0.81 7.721% * 0.4747% (0.21 0.02 0.02) = 0.044% QD1 LEU 57 - HA VAL 84 10.88 +/- 1.50 3.375% * 0.3290% (0.15 0.02 0.02) = 0.013% QD1 LEU 31 - HA VAL 84 15.05 +/- 1.43 1.114% * 0.7273% (0.33 0.02 0.02) = 0.010% QD1 ILE 79 - HA VAL 84 12.83 +/- 1.04 1.913% * 0.3290% (0.15 0.02 0.02) = 0.008% QG2 VAL 73 - HA VAL 84 17.69 +/- 2.89 0.765% * 0.3734% (0.17 0.02 0.02) = 0.003% QG2 VAL 4 - HA VAL 84 21.43 +/- 2.29 0.418% * 0.3290% (0.15 0.02 0.02) = 0.002% Distance limit 3.54 A violated in 0 structures by 0.10 A, kept. Peak 2659 (0.97, 2.26, 31.51 ppm): 4 chemical-shift based assignments, quality = 0.464, support = 0.621, residual support = 0.622: QG2 VAL 43 - HB VAL 84 7.49 +/- 1.34 44.704% * 53.4225% (0.58 0.51 0.17) = 53.622% kept QG2 THR 41 - HB VAL 84 8.08 +/- 2.47 46.072% * 44.6333% (0.33 0.75 1.15) = 46.170% kept HG LEU 57 - HB VAL 84 13.75 +/- 1.67 8.018% * 1.0142% (0.28 0.02 0.02) = 0.183% kept HG3 ARG+ 74 - HB VAL 84 24.84 +/- 1.78 1.207% * 0.9300% (0.26 0.02 0.02) = 0.025% Distance limit 4.26 A violated in 14 structures by 1.99 A, kept. Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 2660 (0.85, 2.26, 31.51 ppm): 11 chemical-shift based assignments, quality = 0.541, support = 3.83, residual support = 37.0: O QG1 VAL 84 - HB VAL 84 2.12 +/- 0.02 48.095% * 56.8318% (0.61 10.0 3.79 37.02) = 56.966% kept O QG2 VAL 84 - HB VAL 84 2.12 +/- 0.02 48.283% * 42.7620% (0.46 10.0 3.89 37.02) = 43.030% kept QG2 VAL 39 - HB VAL 84 9.64 +/- 2.48 0.913% * 0.0544% (0.58 1.0 0.02 0.02) = 0.001% QD2 LEU 37 - HB VAL 84 11.88 +/- 3.04 0.743% * 0.0528% (0.56 1.0 0.02 0.02) = 0.001% QD1 ILE 9 - HB VAL 84 11.46 +/- 2.61 0.547% * 0.0584% (0.62 1.0 0.02 0.02) = 0.001% QG2 ILE 9 - HB VAL 84 11.47 +/- 1.75 0.462% * 0.0557% (0.59 1.0 0.02 0.02) = 0.001% QG2 ILE 79 - HB VAL 84 10.78 +/- 1.48 0.437% * 0.0405% (0.43 1.0 0.02 0.02) = 0.000% QD1 LEU 50 - HB VAL 84 14.23 +/- 1.51 0.186% * 0.0357% (0.38 1.0 0.02 0.02) = 0.000% QD1 LEU 68 - HB VAL 84 17.30 +/- 2.10 0.107% * 0.0557% (0.59 1.0 0.02 0.02) = 0.000% QD1 LEU 7 - HB VAL 84 14.98 +/- 1.74 0.161% * 0.0221% (0.24 1.0 0.02 0.02) = 0.000% HG LEU 71 - HB VAL 84 19.38 +/- 1.37 0.068% * 0.0310% (0.33 1.0 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 0 structures by 0.00 A, kept. Peak 2661 (0.83, 2.26, 31.51 ppm): 10 chemical-shift based assignments, quality = 0.428, support = 3.85, residual support = 37.0: O QG2 VAL 84 - HB VAL 84 2.12 +/- 0.02 48.053% * 61.9875% (0.50 10.0 3.89 37.02) = 62.283% kept O QG1 VAL 84 - HB VAL 84 2.12 +/- 0.02 47.866% * 37.6809% (0.31 10.0 3.79 37.02) = 37.713% kept QD2 LEU 61 - HB VAL 84 11.41 +/- 4.03 0.820% * 0.0501% (0.41 1.0 0.02 0.02) = 0.001% QG2 VAL 39 - HB VAL 84 9.64 +/- 2.48 0.909% * 0.0438% (0.36 1.0 0.02 0.02) = 0.001% QG2 ILE 79 - HB VAL 84 10.78 +/- 1.48 0.435% * 0.0647% (0.52 1.0 0.02 0.02) = 0.001% QG2 ILE 9 - HB VAL 84 11.47 +/- 1.75 0.459% * 0.0407% (0.33 1.0 0.02 0.02) = 0.000% QD1 ILE 9 - HB VAL 84 11.46 +/- 2.61 0.544% * 0.0318% (0.26 1.0 0.02 0.02) = 0.000% QD2 LEU 37 - HB VAL 84 11.88 +/- 3.04 0.739% * 0.0119% (0.10 1.0 0.02 0.02) = 0.000% HG LEU 71 - HB VAL 84 19.38 +/- 1.37 0.067% * 0.0732% (0.59 1.0 0.02 0.02) = 0.000% QD1 LEU 68 - HB VAL 84 17.30 +/- 2.10 0.106% * 0.0153% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 0 structures by 0.00 A, kept. Peak 2662 (0.69, 2.26, 31.51 ppm): 7 chemical-shift based assignments, quality = 0.479, support = 1.74, residual support = 9.4: QG1 VAL 82 - HB VAL 84 4.46 +/- 0.43 80.669% * 97.5150% (0.48 1.74 9.41) = 99.896% kept QD1 LEU 57 - HB VAL 84 10.30 +/- 1.51 8.397% * 0.4534% (0.19 0.02 0.02) = 0.048% QD1 ILE 79 - HB VAL 84 12.57 +/- 1.29 4.364% * 0.4534% (0.19 0.02 0.02) = 0.025% QG2 VAL 73 - HB VAL 84 17.16 +/- 3.01 1.762% * 0.5011% (0.21 0.02 0.02) = 0.011% QD1 LEU 31 - HB VAL 84 14.39 +/- 1.76 2.812% * 0.2573% (0.11 0.02 0.02) = 0.009% QG2 VAL 4 - HB VAL 84 20.91 +/- 2.79 0.941% * 0.4534% (0.19 0.02 0.02) = 0.005% QG1 VAL 4 - HB VAL 84 20.57 +/- 2.47 1.054% * 0.3663% (0.16 0.02 0.02) = 0.005% Distance limit 4.11 A violated in 0 structures by 0.39 A, kept. Peak 2663 (3.87, 0.85, 63.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2664 (3.87, 0.84, 60.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2665 (8.64, 2.26, 31.51 ppm): 3 chemical-shift based assignments, quality = 0.454, support = 4.17, residual support = 34.0: O HN VAL 84 - HB VAL 84 3.08 +/- 0.52 60.786% * 72.8461% (0.43 10.0 4.13 37.02) = 86.065% kept HN THR 85 - HB VAL 84 4.14 +/- 0.53 28.879% * 23.5289% (0.62 1.0 4.53 15.81) = 13.207% kept HN VAL 82 - HB VAL 84 5.85 +/- 0.95 10.335% * 3.6251% (0.19 1.0 2.22 9.41) = 0.728% kept Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 2666 (8.64, 0.85, 63.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2667 (8.64, 0.84, 60.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2668 (9.06, 0.84, 60.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2669 (3.87, 1.22, 63.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2670 (4.21, 1.22, 63.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2671 (8.20, 1.22, 63.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2672 (8.64, 1.22, 63.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peaks: selected : 2499 with diagonal assignment : 309 without assignment possibility : 478 with one assignment possibility : 139 with multiple assignment possibilities : 1573 with given assignment possibilities : 0 with unique volume contribution : 798 with multiple volume contributions : 914 eliminated by violation filter : 101 Peaks: selected : 2499 without assignment : 592 with assignment : 1907 with unique assignment : 1005 with multiple assignment : 902 with reference assignment : 372 with identical reference assignment : 215 with compatible reference assignment : 82 with incompatible reference assignment : 13 with additional reference assignment : 62 with additional assignment : 1597 Atoms with eliminated volume contribution > 2.5: HG LEU 31 7.0 QG2 VAL 38 4.5 QG1 VAL 43 2.6 HG2 ARG+ 47 4.0 HG3 ARG+ 47 5.0 HA GLN 49 3.0 HA GLU- 60 7.9 HG2 GLU- 60 3.4 HA VAL 73 3.4 QG1 VAL 73 4.0 HG3 ARG+ 78 3.0 HB2 ASP- 83 3.6 Peak 2 (7.29, 7.29, 137.88 ppm): 1 diagonal assignment: * HE1 HIS 80 - HE1 HIS 80 (0.80) kept Peak 4 (7.06, 7.06, 133.29 ppm): 2 diagonal assignments: * QD TYR 100 - QD TYR 100 (1.00) kept QD TYR 107 - QD TYR 107 (0.07) kept Peak 6 (7.27, 7.27, 132.58 ppm): 1 diagonal assignment: * QD PHE 16 - QD PHE 16 (0.96) kept Peak 7 (6.93, 6.93, 132.64 ppm): 1 diagonal assignment: * QD TYR 22 - QD TYR 22 (1.00) kept Peak 9 (7.18, 7.18, 131.93 ppm): 1 diagonal assignment: * QD PHE 91 - QD PHE 91 (1.00) kept Peak 10 (7.35, 7.35, 131.43 ppm): 1 diagonal assignment: * QE PHE 16 - QE PHE 16 (1.00) kept Peak 11 (7.28, 7.28, 131.79 ppm): 1 diagonal assignment: * QE PHE 91 - QE PHE 91 (1.00) kept Peak 13 (6.94, 6.94, 131.08 ppm): 1 diagonal assignment: * QD TYR 77 - QD TYR 77 (1.00) kept Peak 14 (6.72, 6.72, 130.50 ppm): 1 diagonal assignment: * QD TYR 5 - QD TYR 5 (0.96) kept Peak 15 (7.30, 7.30, 129.93 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 16 (7.21, 7.21, 129.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 17 (7.27, 7.27, 127.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 18 (7.19, 7.19, 127.34 ppm): 1 diagonal assignment: * HD1 TRP 117 - HD1 TRP 117 (1.00) kept Peak 19 (7.23, 7.23, 124.86 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 20 (7.17, 7.17, 124.64 ppm): 1 diagonal assignment: * HH2 TRP 117 - HH2 TRP 117 (1.00) kept Peak 21 (7.60, 7.60, 121.11 ppm): 1 diagonal assignment: HN TYR 77 - HN TYR 77 (0.22) kept Peak 22 (7.53, 7.53, 120.98 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 23 (6.84, 6.84, 118.79 ppm): 1 diagonal assignment: * QE TYR 77 - QE TYR 77 (1.00) kept Peak 25 (6.44, 6.44, 118.50 ppm): 1 diagonal assignment: * QE TYR 5 - QE TYR 5 (1.00) kept Peak 28 (6.99, 6.99, 117.72 ppm): 1 diagonal assignment: * HD2 HIS 80 - HD2 HIS 80 (0.89) kept Peak 29 (6.50, 6.50, 117.69 ppm): 1 diagonal assignment: * QE TYR 22 - QE TYR 22 (1.00) kept Peak 31 (7.43, 7.43, 114.58 ppm): 1 diagonal assignment: * HZ2 TRP 117 - HZ2 TRP 117 (1.00) kept Peak 32 (7.09, 7.09, 122.08 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 33 (7.69, 7.69, 121.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 34 (6.76, 6.76, 118.33 ppm): 2 diagonal assignments: * QE TYR 100 - QE TYR 100 (1.00) kept QE TYR 107 - QE TYR 107 (0.17) kept Peak 37 (7.15, 7.15, 133.49 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 38 (6.72, 6.72, 131.53 ppm): 1 diagonal assignment: * QD PHE 51 - QD PHE 51 (0.96) kept Peak 39 (7.00, 7.00, 131.27 ppm): 1 diagonal assignment: * QE PHE 51 - QE PHE 51 (0.70) kept Peak 40 (4.57, 7.06, 133.29 ppm): 10 chemical-shift based assignments, quality = 0.309, support = 5.03, residual support = 52.4: HA TYR 100 - QD TYR 100 2.12 +/- 0.16 93.669% * 97.2941% (0.31 5.03 52.41) = 99.982% kept HA ASP- 105 - QD TYR 107 6.64 +/- 0.88 3.729% * 0.1507% (0.12 0.02 0.02) = 0.006% HA ASP- 105 - QD TYR 100 13.49 +/- 2.47 0.830% * 0.5615% (0.45 0.02 0.02) = 0.005% HB THR 10 - QD TYR 100 19.22 +/- 5.87 0.598% * 0.7091% (0.57 0.02 0.02) = 0.005% HA THR 41 - QD TYR 100 21.00 +/- 6.00 0.223% * 0.2193% (0.18 0.02 0.02) = 0.001% HA ASP- 112 - QD TYR 107 14.88 +/- 0.70 0.291% * 0.1507% (0.12 0.02 0.02) = 0.000% HA ASP- 112 - QD TYR 100 31.25 +/- 4.38 0.044% * 0.5615% (0.45 0.02 0.02) = 0.000% HA THR 41 - QD TYR 107 29.89 +/-11.47 0.340% * 0.0589% (0.05 0.02 0.02) = 0.000% HB THR 10 - QD TYR 107 30.10 +/- 8.94 0.098% * 0.1903% (0.15 0.02 0.02) = 0.000% HA TYR 100 - QD TYR 107 18.99 +/- 2.26 0.177% * 0.1038% (0.08 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 41 (7.08, 7.08, 133.34 ppm): 2 diagonal assignments: * QD TYR 107 - QD TYR 107 (1.00) kept QD TYR 100 - QD TYR 100 (0.07) kept Peak 42 (4.43, 7.08, 133.34 ppm): 18 chemical-shift based assignments, quality = 0.726, support = 4.8, residual support = 51.2: HA TYR 107 - QD TYR 107 1.95 +/- 0.02 91.446% * 96.9212% (0.73 4.80 51.20) = 99.989% kept HA SER 103 - QD TYR 107 11.96 +/- 1.19 0.514% * 0.3819% (0.69 0.02 0.02) = 0.002% HA MET 102 - QD TYR 100 6.59 +/- 0.93 3.317% * 0.0560% (0.10 0.02 0.02) = 0.002% HA SER 103 - QD TYR 100 8.67 +/- 1.60 1.806% * 0.1025% (0.18 0.02 0.02) = 0.002% HA TYR 77 - QD TYR 100 22.82 +/- 8.89 0.758% * 0.1339% (0.24 0.02 0.02) = 0.001% HB THR 42 - QD TYR 107 28.85 +/-11.54 0.284% * 0.2286% (0.41 0.02 0.02) = 0.001% HA MET 102 - QD TYR 107 14.49 +/- 1.41 0.257% * 0.2087% (0.38 0.02 0.02) = 0.001% HA ASP- 30 - QD TYR 107 31.20 +/-10.79 0.081% * 0.5260% (0.95 0.02 0.02) = 0.000% HA SER 113 - QD TYR 107 17.99 +/- 0.89 0.121% * 0.3148% (0.57 0.02 0.02) = 0.000% HA TYR 77 - QD TYR 107 32.74 +/-10.72 0.075% * 0.4987% (0.90 0.02 0.02) = 0.000% HA ASP- 30 - QD TYR 100 22.75 +/- 7.12 0.220% * 0.1412% (0.25 0.02 0.02) = 0.000% HA GLN 56 - QD TYR 107 32.05 +/- 9.81 0.194% * 0.0858% (0.15 0.02 0.02) = 0.000% HA1 GLY 59 - QD TYR 107 30.55 +/- 9.48 0.157% * 0.0974% (0.18 0.02 0.02) = 0.000% HA TYR 107 - QD TYR 100 18.78 +/- 2.66 0.141% * 0.1084% (0.19 0.02 0.02) = 0.000% HB THR 42 - QD TYR 100 20.04 +/- 6.13 0.178% * 0.0614% (0.11 0.02 0.02) = 0.000% HA GLN 56 - QD TYR 100 21.26 +/- 6.82 0.254% * 0.0230% (0.04 0.02 0.02) = 0.000% HA1 GLY 59 - QD TYR 100 20.88 +/- 5.53 0.171% * 0.0261% (0.05 0.02 0.02) = 0.000% HA SER 113 - QD TYR 100 34.32 +/- 4.63 0.026% * 0.0845% (0.15 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 43 (4.57, 6.76, 118.33 ppm): 8 chemical-shift based assignments, quality = 0.25, support = 2.35, residual support = 51.3: HA TYR 100 - QE TYR 100 4.35 +/- 0.09 65.108% * 86.6100% (0.25 2.40 52.41) = 97.805% kept HA ASP- 105 - QE TYR 107 7.81 +/- 0.98 13.106% * 7.4290% (0.22 0.24 0.02) = 1.689% kept HA ASP- 105 - QE TYR 100 14.62 +/- 3.36 9.729% * 1.5240% (0.53 0.02 0.02) = 0.257% kept HB THR 10 - QE TYR 100 18.96 +/- 6.81 8.756% * 1.4100% (0.49 0.02 0.02) = 0.214% kept HA ASP- 112 - QE TYR 107 15.32 +/- 1.02 1.554% * 0.6265% (0.22 0.02 0.02) = 0.017% HA ASP- 112 - QE TYR 100 31.92 +/- 5.22 0.314% * 1.5240% (0.53 0.02 0.02) = 0.008% HB THR 10 - QE TYR 107 30.63 +/- 8.53 0.491% * 0.5796% (0.20 0.02 0.02) = 0.005% HA TYR 100 - QE TYR 107 19.66 +/- 2.41 0.942% * 0.2969% (0.10 0.02 0.02) = 0.005% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 44 (6.78, 6.78, 118.33 ppm): 2 diagonal assignments: * QE TYR 107 - QE TYR 107 (1.00) kept QE TYR 100 - QE TYR 100 (0.17) kept Peak 45 (5.42, 6.44, 118.50 ppm): 2 chemical-shift based assignments, quality = 0.764, support = 3.6, residual support = 124.7: T HA TYR 5 - QE TYR 5 4.48 +/- 0.29 81.505% * 99.6258% (0.76 10.00 3.60 124.85) = 99.915% kept HA LYS+ 21 - QE TYR 5 8.58 +/- 0.94 18.495% * 0.3742% (0.25 1.00 0.23 3.47) = 0.085% Distance limit 4.47 A violated in 0 structures by 0.08 A, kept. Peak 46 (4.81, 6.44, 118.50 ppm): 2 chemical-shift based assignments, quality = 0.85, support = 0.02, residual support = 0.02: HA GLN 49 - QE TYR 5 12.23 +/- 0.78 80.962% * 68.5680% (0.90 0.02 0.02) = 90.270% kept HA ASN 12 - QE TYR 5 20.02 +/- 1.29 19.038% * 31.4320% (0.41 0.02 0.02) = 9.730% kept Distance limit 4.91 A violated in 20 structures by 7.21 A, eliminated. Peak unassigned. Peak 47 (4.35, 6.44, 118.50 ppm): 9 chemical-shift based assignments, quality = 0.584, support = 3.88, residual support = 26.3: HA LYS+ 69 - QE TYR 5 3.13 +/- 0.81 49.738% * 29.8983% (0.57 4.05 24.32) = 60.586% kept HB2 SER 67 - QE TYR 5 5.79 +/- 0.73 12.823% * 31.2267% (0.95 2.53 0.72) = 16.313% kept HA ASP- 75 - QE TYR 5 4.67 +/- 0.84 21.092% * 14.0009% (0.20 5.43 61.80) = 12.031% kept HA VAL 4 - QE TYR 5 5.45 +/- 0.43 11.218% * 24.1531% (0.57 3.28 35.94) = 11.039% kept HA LYS+ 66 - QE TYR 5 9.56 +/- 0.67 1.940% * 0.1685% (0.65 0.02 0.02) = 0.013% HA ALA 65 - QE TYR 5 13.01 +/- 0.69 0.732% * 0.2582% (0.99 0.02 0.02) = 0.008% HA ASN 29 - QE TYR 5 12.68 +/- 0.85 0.760% * 0.1892% (0.73 0.02 0.02) = 0.006% HA LYS+ 58 - QE TYR 5 10.62 +/- 1.25 1.556% * 0.0650% (0.25 0.02 0.02) = 0.004% HA ARG+ 110 - QE TYR 5 39.10 +/-13.90 0.142% * 0.0402% (0.15 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 48 (4.35, 6.72, 130.50 ppm): 9 chemical-shift based assignments, quality = 0.339, support = 6.47, residual support = 49.4: T HA ASP- 75 - QD TYR 5 2.79 +/- 0.66 54.285% * 33.4292% (0.19 10.00 7.57 61.80) = 66.149% kept HA VAL 4 - QD TYR 5 4.38 +/- 0.26 17.029% * 23.8457% (0.55 1.00 4.99 35.94) = 14.802% kept HA LYS+ 69 - QD TYR 5 5.14 +/- 0.97 16.892% * 20.8961% (0.55 1.00 4.37 24.32) = 12.866% kept HB2 SER 67 - QD TYR 5 6.28 +/- 0.68 7.923% * 21.3615% (0.93 1.00 2.67 0.72) = 6.169% kept HA LYS+ 66 - QD TYR 5 10.50 +/- 0.56 1.289% * 0.1093% (0.63 1.00 0.02 0.02) = 0.005% HA ALA 65 - QD TYR 5 13.65 +/- 0.52 0.584% * 0.1674% (0.97 1.00 0.02 0.02) = 0.004% HA ASN 29 - QD TYR 5 12.23 +/- 0.76 0.736% * 0.1227% (0.71 1.00 0.02 0.02) = 0.003% HA LYS+ 58 - QD TYR 5 10.82 +/- 1.21 1.192% * 0.0421% (0.24 1.00 0.02 0.02) = 0.002% HA ARG+ 110 - QD TYR 5 38.47 +/-13.72 0.071% * 0.0261% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 49 (5.42, 6.72, 130.50 ppm): 2 chemical-shift based assignments, quality = 0.749, support = 5.72, residual support = 124.8: T HA TYR 5 - QD TYR 5 2.26 +/- 0.35 87.446% * 99.6258% (0.75 10.00 5.72 124.85) = 99.946% kept HA LYS+ 21 - QD TYR 5 6.47 +/- 0.77 12.554% * 0.3742% (0.24 1.00 0.23 3.47) = 0.054% Distance limit 3.39 A violated in 0 structures by 0.01 A, kept. Peak 50 (3.62, 6.72, 130.50 ppm): 3 chemical-shift based assignments, quality = 0.244, support = 2.96, residual support = 41.9: T HA ALA 24 - QD TYR 5 2.17 +/- 0.37 98.035% * 99.5716% (0.24 10.00 2.96 41.86) = 99.994% kept HA LYS+ 32 - QD TYR 5 10.73 +/- 1.08 1.640% * 0.3052% (0.75 1.00 0.02 0.02) = 0.005% HD3 PRO 17 - QD TYR 5 15.83 +/- 1.45 0.325% * 0.1232% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 51 (3.35, 6.72, 130.50 ppm): 3 chemical-shift based assignments, quality = 0.77, support = 6.12, residual support = 28.4: T HA ARG+ 74 - QD TYR 5 3.15 +/- 0.81 57.171% * 94.0199% (0.78 10.00 6.17 28.45) = 97.508% kept HD2 ARG+ 74 - QD TYR 5 4.55 +/- 0.75 23.715% * 5.0091% (0.17 1.00 4.87 28.45) = 2.155% kept QB TYR 77 - QD TYR 5 5.02 +/- 0.53 19.114% * 0.9710% (0.22 1.00 0.74 1.53) = 0.337% kept Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 52 (2.76, 6.72, 130.50 ppm): 4 chemical-shift based assignments, quality = 0.515, support = 5.7, residual support = 123.9: O T HB2 TYR 5 - QD TYR 5 2.31 +/- 0.04 91.764% * 86.1026% (0.52 10.0 10.00 5.72 124.85) = 98.698% kept HB2 ASP- 6 - QD TYR 5 5.37 +/- 0.29 7.626% * 13.6544% (0.44 1.0 1.00 3.72 51.79) = 1.301% kept HG2 GLU- 36 - QD TYR 5 14.33 +/- 1.00 0.410% * 0.1633% (0.98 1.0 1.00 0.02 0.02) = 0.001% QB ASN 88 - QD TYR 5 19.14 +/- 2.44 0.200% * 0.0797% (0.48 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 53 (2.61, 6.72, 130.50 ppm): 10 chemical-shift based assignments, quality = 0.561, support = 6.69, residual support = 79.7: T HB3 ASP- 75 - QD TYR 5 2.85 +/- 0.77 44.870% * 57.7888% (0.67 1.0 10.00 7.25 61.80) = 69.666% kept O T HB3 TYR 5 - QD TYR 5 2.72 +/- 0.05 45.807% * 23.3910% (0.27 10.0 10.00 5.49 124.85) = 28.787% kept HB3 ASP- 6 - QD TYR 5 6.42 +/- 0.38 3.689% * 14.2939% (0.90 1.0 1.00 3.68 51.79) = 1.417% kept HB3 ASP- 70 - QD TYR 5 9.48 +/- 0.44 1.129% * 3.8491% (0.48 1.0 1.00 1.88 1.91) = 0.117% kept QE LYS+ 99 - QD TYR 5 22.46 +/- 7.69 2.571% * 0.0796% (0.93 1.0 1.00 0.02 0.02) = 0.005% T HB3 HIS 80 - QD TYR 5 12.93 +/- 0.94 0.469% * 0.4095% (0.48 1.0 10.00 0.02 0.02) = 0.005% QB ASN 29 - QD TYR 5 11.63 +/- 0.72 0.628% * 0.0812% (0.95 1.0 1.00 0.02 0.02) = 0.001% HE2 LYS+ 32 - QD TYR 5 13.12 +/- 1.45 0.437% * 0.0346% (0.40 1.0 1.00 0.02 0.02) = 0.000% QB MET 102 - QD TYR 5 24.20 +/- 7.97 0.279% * 0.0377% (0.44 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 93 - QD TYR 5 23.26 +/- 4.35 0.121% * 0.0346% (0.40 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 54 (2.21, 6.72, 130.50 ppm): 14 chemical-shift based assignments, quality = 0.273, support = 5.65, residual support = 60.1: T HB2 LEU 68 - QD TYR 5 2.57 +/- 0.86 43.782% * 57.4410% (0.24 10.00 5.67 61.07) = 73.447% kept HG LEU 68 - QD TYR 5 2.90 +/- 1.25 36.610% * 23.3004% (0.33 1.00 5.93 61.07) = 24.913% kept HG2 PRO 23 - QD TYR 5 7.22 +/- 0.55 3.621% * 7.4566% (0.93 1.00 0.68 3.71) = 0.789% kept HG2 GLU- 3 - QD TYR 5 7.55 +/- 0.69 2.975% * 5.6954% (0.40 1.00 1.20 0.52) = 0.495% kept HG3 GLU- 3 - QD TYR 5 7.95 +/- 1.07 2.141% * 5.2941% (0.40 1.00 1.12 0.52) = 0.331% kept HB2 MET 26 - QD TYR 5 6.80 +/- 0.82 7.863% * 0.0786% (0.33 1.00 0.02 0.02) = 0.018% HG3 GLU- 36 - QD TYR 5 15.25 +/- 0.80 0.393% * 0.2126% (0.90 1.00 0.02 0.02) = 0.002% HG2 GLN 49 - QD TYR 5 13.48 +/- 0.86 0.438% * 0.1760% (0.75 1.00 0.02 0.02) = 0.002% HG3 GLU- 19 - QD TYR 5 11.06 +/- 1.79 0.960% * 0.0574% (0.24 1.00 0.02 0.02) = 0.002% QG GLU- 89 - QD TYR 5 18.09 +/- 1.51 0.239% * 0.0786% (0.33 1.00 0.02 0.02) = 0.001% QG GLU- 94 - QD TYR 5 21.56 +/- 6.42 0.214% * 0.0865% (0.37 1.00 0.02 0.02) = 0.001% HG2 MET 46 - QD TYR 5 16.10 +/- 1.45 0.264% * 0.0513% (0.22 1.00 0.02 0.02) = 0.000% QG GLU- 98 - QD TYR 5 22.48 +/- 6.90 0.308% * 0.0312% (0.13 1.00 0.02 0.02) = 0.000% QG GLU- 101 - QD TYR 5 23.42 +/- 7.83 0.193% * 0.0403% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 55 (1.88, 6.72, 130.50 ppm): 11 chemical-shift based assignments, quality = 0.781, support = 2.47, residual support = 24.2: HB2 LYS+ 69 - QD TYR 5 6.07 +/- 0.72 44.296% * 94.4165% (0.78 2.49 24.32) = 99.383% kept HB2 LYS+ 58 - QD TYR 5 9.32 +/- 1.39 15.064% * 0.4613% (0.48 0.02 0.02) = 0.165% kept QB GLU- 60 - QD TYR 5 12.38 +/- 0.72 5.804% * 0.7242% (0.75 0.02 0.02) = 0.100% QB GLU- 101 - QD TYR 5 23.39 +/- 7.82 4.606% * 0.8220% (0.85 0.02 0.02) = 0.090% QB GLU- 98 - QD TYR 5 22.06 +/- 6.36 2.815% * 0.9393% (0.97 0.02 0.02) = 0.063% HB VAL 39 - QD TYR 5 16.33 +/- 1.71 2.522% * 0.9393% (0.97 0.02 0.02) = 0.056% QB LYS+ 32 - QD TYR 5 10.38 +/- 1.36 11.612% * 0.1660% (0.17 0.02 0.02) = 0.046% QB GLU- 89 - QD TYR 5 18.67 +/- 1.55 1.711% * 0.9146% (0.95 0.02 0.02) = 0.037% HB3 LYS+ 33 - QD TYR 5 12.60 +/- 0.94 5.405% * 0.2635% (0.27 0.02 0.02) = 0.034% HG3 PRO 17 - QD TYR 5 14.40 +/- 1.54 3.983% * 0.1875% (0.19 0.02 0.02) = 0.018% HB VAL 82 - QD TYR 5 17.65 +/- 1.42 2.184% * 0.1660% (0.17 0.02 0.02) = 0.009% Distance limit 5.04 A violated in 6 structures by 0.96 A, kept. Peak 56 (1.64, 6.72, 130.50 ppm): 13 chemical-shift based assignments, quality = 0.655, support = 3.55, residual support = 29.5: HB VAL 73 - QD TYR 5 3.60 +/- 1.41 44.832% * 50.5794% (0.71 3.87 35.58) = 76.879% kept HG LEU 7 - QD TYR 5 5.07 +/- 0.81 23.827% * 18.1326% (0.40 2.45 9.56) = 14.648% kept HB2 LEU 7 - QD TYR 5 6.81 +/- 0.55 8.575% * 28.4688% (0.59 2.61 9.56) = 8.277% kept HB3 LYS+ 58 - QD TYR 5 8.41 +/- 1.31 7.542% * 0.3543% (0.96 0.02 0.02) = 0.091% HG2 LYS+ 34 - QD TYR 5 10.25 +/- 1.35 2.799% * 0.3408% (0.93 0.02 0.02) = 0.032% QD LYS+ 99 - QD TYR 5 21.92 +/- 7.14 6.937% * 0.0898% (0.24 0.02 0.02) = 0.021% HD3 LYS+ 34 - QD TYR 5 11.25 +/- 0.76 1.863% * 0.3231% (0.88 0.02 0.02) = 0.020% QG2 THR 10 - QD TYR 5 10.12 +/- 0.78 2.427% * 0.2273% (0.62 0.02 0.02) = 0.019% HB2 ARG+ 47 - QD TYR 5 15.91 +/- 1.59 0.658% * 0.3602% (0.98 0.02 0.02) = 0.008% QD LYS+ 92 - QD TYR 5 21.70 +/- 2.96 0.297% * 0.3476% (0.95 0.02 0.02) = 0.004% QB LYS+ 118 - QD TYR 5 49.97 +/-16.29 0.144% * 0.1229% (0.33 0.02 0.02) = 0.001% QD LYS+ 119 - QD TYR 5 54.11 +/-16.57 0.051% * 0.3125% (0.85 0.02 0.02) = 0.001% QD LYS+ 120 - QD TYR 5 56.72 +/-16.84 0.047% * 0.3408% (0.93 0.02 0.02) = 0.001% Distance limit 4.29 A violated in 0 structures by 0.06 A, kept. Peak 57 (1.15, 6.72, 130.50 ppm): 9 chemical-shift based assignments, quality = 0.522, support = 5.69, residual support = 59.3: T HB3 LEU 68 - QD TYR 5 2.60 +/- 0.79 52.608% * 77.2323% (0.52 10.00 5.74 61.07) = 94.726% kept HG2 ARG+ 74 - QD TYR 5 5.07 +/- 0.86 10.037% * 22.3316% (0.63 1.00 4.70 28.45) = 5.226% kept QG2 THR 2 - QD TYR 5 3.91 +/- 1.46 32.681% * 0.0551% (0.37 1.00 0.02 0.02) = 0.042% HG3 ARG+ 78 - QD TYR 5 10.50 +/- 1.68 1.263% * 0.0772% (0.52 1.00 0.02 0.29) = 0.002% HB3 LYS+ 20 - QD TYR 5 9.69 +/- 1.02 1.555% * 0.0366% (0.24 1.00 0.02 0.02) = 0.001% QG2 THR 10 - QD TYR 5 10.12 +/- 0.78 0.949% * 0.0574% (0.38 1.00 0.02 0.02) = 0.001% HB3 LEU 57 - QD TYR 5 12.94 +/- 0.92 0.456% * 0.0603% (0.40 1.00 0.02 0.02) = 0.001% QG2 THR 14 - QD TYR 5 14.92 +/- 1.49 0.331% * 0.0603% (0.40 1.00 0.02 0.02) = 0.000% QG2 THR 111 - QD TYR 5 33.58 +/-12.15 0.121% * 0.0890% (0.59 1.00 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 58 (0.87, 6.72, 130.50 ppm): 10 chemical-shift based assignments, quality = 0.751, support = 3.96, residual support = 25.0: T QD1 LEU 50 - QD TYR 5 4.33 +/- 0.57 19.828% * 76.2597% (0.85 10.00 2.83 10.09) = 61.730% kept QD1 LEU 68 - QD TYR 5 2.98 +/- 0.75 48.690% * 14.7866% (0.48 1.00 6.91 61.07) = 29.392% kept QD1 LEU 7 - QD TYR 5 4.16 +/- 0.93 24.913% * 8.7224% (0.97 1.00 2.00 9.56) = 8.871% kept QG2 VAL 38 - QD TYR 5 11.39 +/- 1.74 1.221% * 0.0428% (0.48 1.00 0.02 0.02) = 0.002% QD1 ILE 9 - QD TYR 5 10.52 +/- 1.52 1.811% * 0.0219% (0.24 1.00 0.02 0.02) = 0.002% QD2 LEU 37 - QD TYR 5 13.23 +/- 1.46 0.683% * 0.0498% (0.55 1.00 0.02 0.02) = 0.001% QG2 ILE 9 - QD TYR 5 10.47 +/- 1.71 1.815% * 0.0154% (0.17 1.00 0.02 0.02) = 0.001% QG1 VAL 114 - QD TYR 5 39.68 +/-13.38 0.179% * 0.0704% (0.78 1.00 0.02 0.02) = 0.001% QG2 VAL 39 - QD TYR 5 14.52 +/- 1.31 0.544% * 0.0136% (0.15 1.00 0.02 0.02) = 0.000% QG1 VAL 84 - QD TYR 5 17.20 +/- 1.25 0.316% * 0.0174% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 59 (0.73, 6.72, 130.50 ppm): 8 chemical-shift based assignments, quality = 0.279, support = 4.76, residual support = 35.6: T QG2 VAL 73 - QD TYR 5 2.90 +/- 0.94 53.938% * 66.8996% (0.27 10.00 4.86 35.58) = 89.630% kept QG2 VAL 4 - QD TYR 5 5.21 +/- 0.38 14.301% * 14.8590% (0.30 1.00 4.00 35.94) = 5.278% kept QG1 VAL 4 - QD TYR 5 5.53 +/- 0.27 11.506% * 17.6172% (0.37 1.00 3.90 35.94) = 5.035% kept QD2 LEU 35 - QD TYR 5 8.86 +/- 1.15 4.012% * 0.2087% (0.85 1.00 0.02 0.02) = 0.021% QD1 ILE 79 - QD TYR 5 6.71 +/- 1.85 10.702% * 0.0743% (0.30 1.00 0.02 0.22) = 0.020% QG2 ILE 48 - QD TYR 5 9.80 +/- 0.95 2.200% * 0.1927% (0.78 1.00 0.02 0.02) = 0.011% QD1 LEU 61 - QD TYR 5 11.49 +/- 2.80 1.803% * 0.0743% (0.30 1.00 0.02 0.02) = 0.003% QD1 LEU 57 - QD TYR 5 11.36 +/- 0.91 1.537% * 0.0743% (0.30 1.00 0.02 0.02) = 0.003% Distance limit 3.72 A violated in 0 structures by 0.05 A, kept. Peak 60 (6.45, 6.72, 130.50 ppm): 1 chemical-shift based assignment, quality = 0.819, support = 4.12, residual support = 124.9: O T QE TYR 5 - QD TYR 5 2.26 +/- 0.00 100.000% *100.0000% (0.82 10.0 10.00 4.12 124.85) = 100.000% kept Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 61 (6.72, 6.44, 118.50 ppm): 2 chemical-shift based assignments, quality = 0.764, support = 4.12, residual support = 124.8: O T QD TYR 5 - QE TYR 5 2.26 +/- 0.00 98.928% * 99.8719% (0.76 10.0 10.00 4.12 124.85) = 99.999% kept QD PHE 51 - QE TYR 5 10.41 +/- 0.77 1.072% * 0.1281% (0.98 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 62 (7.64, 6.72, 130.50 ppm): 4 chemical-shift based assignments, quality = 0.594, support = 2.69, residual support = 7.9: HN GLY 72 - QD TYR 5 6.02 +/- 0.60 79.487% * 98.6362% (0.59 2.70 7.90) = 99.912% kept HN LYS+ 33 - QD TYR 5 11.14 +/- 0.83 14.458% * 0.2112% (0.17 0.02 0.02) = 0.039% HN PHE 16 - QD TYR 5 17.73 +/- 1.35 3.867% * 0.7803% (0.63 0.02 0.02) = 0.038% HD21 ASN 88 - QD TYR 5 20.55 +/- 2.10 2.188% * 0.3723% (0.30 0.02 0.02) = 0.010% Distance limit 4.65 A violated in 6 structures by 1.37 A, kept. Peak 63 (8.87, 6.72, 130.50 ppm): 2 chemical-shift based assignments, quality = 0.749, support = 6.88, residual support = 124.8: HN TYR 5 - QD TYR 5 3.41 +/- 0.43 97.543% * 99.6344% (0.75 6.88 124.85) = 99.991% kept HN MET 18 - QD TYR 5 12.41 +/- 1.12 2.457% * 0.3656% (0.95 0.02 0.02) = 0.009% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 67 (9.24, 6.72, 130.50 ppm): 3 chemical-shift based assignments, quality = 0.977, support = 6.31, residual support = 40.0: HN ASP- 6 - QD TYR 5 3.51 +/- 0.25 64.443% * 45.4364% (0.98 5.84 51.79) = 61.814% kept HN GLY 76 - QD TYR 5 4.72 +/- 0.86 33.233% * 54.4200% (0.97 7.06 20.86) = 38.179% kept HN HIS 80 - QD TYR 5 10.98 +/- 0.84 2.325% * 0.1435% (0.90 0.02 0.02) = 0.007% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 68 (7.64, 6.44, 118.50 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 2.73, residual support = 7.9: HN GLY 72 - QE TYR 5 5.13 +/- 0.93 88.027% * 98.3098% (0.53 2.73 7.90) = 99.946% kept HN PHE 16 - QE TYR 5 19.38 +/- 1.68 2.451% * 0.9924% (0.73 0.02 0.02) = 0.028% HN LYS+ 33 - QE TYR 5 12.32 +/- 1.12 8.173% * 0.1849% (0.14 0.02 0.02) = 0.017% HD21 ASN 88 - QE TYR 5 22.12 +/- 2.31 1.349% * 0.5129% (0.38 0.02 0.02) = 0.008% Distance limit 4.87 A violated in 1 structures by 0.51 A, kept. Peak 69 (8.46, 6.44, 118.50 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 6.41, residual support = 24.3: HN LYS+ 69 - QE TYR 5 3.12 +/- 0.46 99.325% * 99.3542% (0.80 6.41 24.32) = 99.998% kept HN ASP- 15 - QE TYR 5 21.07 +/- 1.88 0.408% * 0.2661% (0.69 0.02 0.02) = 0.001% HN GLU- 89 - QE TYR 5 23.74 +/- 2.00 0.266% * 0.3797% (0.98 0.02 0.02) = 0.001% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 70 (7.36, 7.27, 132.58 ppm): 5 chemical-shift based assignments, quality = 0.927, support = 4.46, residual support = 138.4: O QE PHE 16 - QD PHE 16 2.23 +/- 0.00 97.695% * 99.8081% (0.93 10.0 4.46 138.40) = 99.998% kept HD22 ASN 12 - QD PHE 16 10.72 +/- 2.09 1.337% * 0.0974% (0.90 1.0 0.02 0.02) = 0.001% HN VAL 38 - QD PHE 16 14.89 +/- 3.04 0.441% * 0.0473% (0.44 1.0 0.02 0.02) = 0.000% HN THR 41 - QD PHE 16 15.78 +/- 2.83 0.358% * 0.0209% (0.19 1.0 0.02 0.02) = 0.000% HN LYS+ 66 - QD PHE 16 22.90 +/- 2.98 0.169% * 0.0263% (0.24 1.0 0.02 0.02) = 0.000% Distance limit 2.44 A violated in 0 structures by 0.00 A, kept. Peak 71 (7.67, 7.27, 132.58 ppm): 3 chemical-shift based assignments, quality = 0.795, support = 0.02, residual support = 0.02: HN LYS+ 33 - QD PHE 16 17.38 +/- 1.89 35.558% * 49.4406% (0.97 0.02 0.02) = 54.509% kept HN GLY 72 - QD PHE 16 19.03 +/- 2.42 25.918% * 38.1212% (0.75 0.02 0.02) = 30.634% kept HN VAL 73 - QD PHE 16 16.84 +/- 2.63 38.524% * 12.4382% (0.24 0.02 0.02) = 14.857% kept Distance limit 4.65 A violated in 20 structures by 9.81 A, eliminated. Peak unassigned. Peak 72 (8.43, 7.27, 132.58 ppm): 6 chemical-shift based assignments, quality = 0.305, support = 5.19, residual support = 37.7: HN ASP- 15 - QD PHE 16 3.66 +/- 0.52 83.390% * 69.5682% (0.27 5.43 39.69) = 95.031% kept HN ALA 13 - QD PHE 16 7.85 +/- 0.92 10.381% * 28.8883% (0.95 0.65 0.02) = 4.913% kept HN SER 95 - QD PHE 16 17.70 +/- 5.46 3.133% * 0.8716% (0.93 0.02 0.02) = 0.045% HN ARG+ 110 - QD PHE 16 35.17 +/-11.74 1.133% * 0.2844% (0.30 0.02 0.02) = 0.005% HN GLU- 98 - QD PHE 16 20.48 +/- 5.58 1.368% * 0.2051% (0.22 0.02 0.02) = 0.005% HN LYS+ 69 - QD PHE 16 20.45 +/- 2.05 0.593% * 0.1823% (0.19 0.02 0.02) = 0.002% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 73 (7.27, 7.35, 131.43 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.46, residual support = 138.4: O QD PHE 16 - QE PHE 16 2.23 +/- 0.00 85.163% * 99.7296% (1.00 10.0 4.46 138.40) = 99.985% kept QE PHE 91 - QE PHE 16 9.67 +/- 3.34 12.553% * 0.0894% (0.90 1.0 0.02 0.02) = 0.013% HE1 HIS 80 - QE PHE 16 10.29 +/- 2.74 1.496% * 0.0447% (0.45 1.0 0.02 0.02) = 0.001% HN ASP- 63 - QE PHE 16 20.31 +/- 3.18 0.338% * 0.0988% (0.99 1.0 0.02 0.02) = 0.000% HN MET 46 - QE PHE 16 13.96 +/- 1.95 0.450% * 0.0374% (0.38 1.0 0.02 0.02) = 0.000% Distance limit 2.57 A violated in 0 structures by 0.00 A, kept. Peak 74 (6.50, 6.93, 132.64 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 5.87, residual support = 178.3: O T QE TYR 22 - QD TYR 22 2.26 +/- 0.00 100.000% *100.0000% (0.98 10.0 10.00 5.87 178.32) = 100.000% kept Distance limit 2.67 A violated in 0 structures by 0.00 A, kept. Peak 75 (6.93, 6.50, 117.69 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 5.87, residual support = 178.3: O QD TYR 22 - QE TYR 22 2.26 +/- 0.00 96.825% * 99.8472% (0.99 10.0 5.87 178.32) = 99.997% kept QD TYR 77 - QE TYR 22 8.12 +/- 1.06 2.494% * 0.0998% (0.99 1.0 0.02 0.02) = 0.003% HD22 ASN 88 - QE TYR 22 13.34 +/- 2.45 0.681% * 0.0530% (0.53 1.0 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 76 (8.56, 6.93, 132.64 ppm): 2 chemical-shift based assignments, quality = 0.309, support = 8.2, residual support = 178.3: HN TYR 22 - QD TYR 22 3.44 +/- 0.37 98.597% * 99.2959% (0.31 8.20 178.32) = 99.990% kept HN GLU- 94 - QD TYR 22 19.95 +/- 5.51 1.403% * 0.7041% (0.90 0.02 0.02) = 0.010% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 77 (7.01, 6.72, 131.53 ppm): 2 chemical-shift based assignments, quality = 0.969, support = 3.93, residual support = 125.0: O T QE PHE 51 - QD PHE 51 2.23 +/- 0.00 87.697% * 97.3517% (0.97 10.0 10.00 3.93 125.38) = 99.620% kept HD2 HIS 80 - QD PHE 51 5.57 +/- 1.17 12.303% * 2.6483% (0.22 1.0 1.00 2.42 25.92) = 0.380% kept Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 78 (6.72, 7.00, 131.27 ppm): 2 chemical-shift based assignments, quality = 0.833, support = 3.93, residual support = 125.4: O T QD PHE 51 - QE PHE 51 2.23 +/- 0.00 99.224% * 99.9164% (0.83 10.0 10.00 3.93 125.38) = 99.999% kept QD TYR 5 - QE PHE 51 11.38 +/- 0.69 0.776% * 0.0836% (0.70 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 79 (9.81, 6.72, 131.53 ppm): 1 chemical-shift based assignment, quality = 0.172, support = 6.51, residual support = 125.4: HN PHE 51 - QD PHE 51 2.52 +/- 0.53 100.000% *100.0000% (0.17 6.51 125.38) = 100.000% kept Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 80 (8.31, 6.72, 131.53 ppm): 9 chemical-shift based assignments, quality = 0.529, support = 5.6, residual support = 23.0: HN GLN 56 - QD PHE 51 3.59 +/- 0.51 59.986% * 85.2094% (0.55 5.88 23.93) = 92.329% kept HN ASP- 55 - QD PHE 51 4.54 +/- 0.57 32.133% * 13.1541% (0.22 2.31 11.55) = 7.635% kept HN LEU 28 - QD PHE 51 12.65 +/- 1.42 1.815% * 0.3719% (0.71 0.02 0.02) = 0.012% HN VAL 39 - QD PHE 51 13.36 +/- 1.30 1.387% * 0.4101% (0.78 0.02 0.02) = 0.010% HN MET 102 - QD PHE 51 22.94 +/- 5.80 0.739% * 0.4593% (0.88 0.02 0.02) = 0.006% HN SER 103 - QD PHE 51 23.84 +/- 6.18 0.964% * 0.1581% (0.30 0.02 0.02) = 0.003% HN ASP- 83 - QD PHE 51 13.23 +/- 0.52 1.375% * 0.0790% (0.15 0.02 0.02) = 0.002% HN GLU- 101 - QD PHE 51 21.32 +/- 5.67 1.284% * 0.0790% (0.15 0.02 0.02) = 0.002% HN ASP- 112 - QD PHE 51 40.56 +/-12.44 0.315% * 0.0790% (0.15 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 81 (6.84, 6.94, 131.08 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 3.48, residual support = 75.3: O QE TYR 77 - QD TYR 77 2.26 +/- 0.00 97.232% * 99.9566% (0.95 10.0 3.48 75.27) = 99.999% kept HE22 GLN 56 - QD TYR 77 8.13 +/- 1.40 2.768% * 0.0434% (0.41 1.0 0.02 0.84) = 0.001% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 82 (6.94, 6.84, 118.79 ppm): 3 chemical-shift based assignments, quality = 0.978, support = 3.48, residual support = 75.3: O QD TYR 77 - QE TYR 77 2.26 +/- 0.00 96.376% * 99.8739% (0.98 10.0 3.48 75.27) = 99.997% kept QD TYR 22 - QE TYR 77 8.70 +/- 1.38 3.408% * 0.0914% (0.89 1.0 0.02 0.02) = 0.003% HD22 ASN 88 - QE TYR 77 19.00 +/- 2.42 0.216% * 0.0348% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 83 (7.62, 6.84, 118.79 ppm): 5 chemical-shift based assignments, quality = 0.373, support = 4.52, residual support = 47.2: HN TYR 77 - QE TYR 77 5.09 +/- 0.37 36.038% * 56.9807% (0.45 4.41 75.27) = 57.229% kept HN ASP- 75 - QE TYR 77 5.05 +/- 1.01 37.519% * 38.9620% (0.28 4.87 10.10) = 40.739% kept HE21 GLN 56 - QE TYR 77 6.42 +/- 1.47 24.131% * 2.9696% (0.17 0.59 0.84) = 1.997% kept HN PHE 16 - QE TYR 77 16.05 +/- 1.97 1.421% * 0.5166% (0.89 0.02 0.02) = 0.020% HD21 ASN 88 - QE TYR 77 19.23 +/- 2.59 0.890% * 0.5710% (0.99 0.02 0.02) = 0.014% Distance limit 4.81 A violated in 0 structures by 0.01 A, kept. Peak 84 (7.84, 6.84, 118.79 ppm): 2 chemical-shift based assignments, quality = 0.865, support = 5.28, residual support = 23.0: HN GLY 53 - QE TYR 77 3.15 +/- 0.84 99.104% * 99.6674% (0.87 5.28 23.04) = 99.997% kept HN VAL 97 - QE TYR 77 22.94 +/- 6.18 0.896% * 0.3326% (0.76 0.02 0.02) = 0.003% Distance limit 4.48 A violated in 0 structures by 0.01 A, kept. Peak 85 (7.62, 6.94, 131.08 ppm): 5 chemical-shift based assignments, quality = 0.429, support = 5.52, residual support = 67.8: HN TYR 77 - QD TYR 77 2.87 +/- 0.41 66.436% * 73.6856% (0.45 5.87 75.27) = 88.540% kept HN ASP- 75 - QD TYR 77 4.30 +/- 0.86 27.344% * 22.6583% (0.28 2.91 10.10) = 11.206% kept HE21 GLN 56 - QD TYR 77 7.47 +/- 1.22 5.199% * 2.5987% (0.18 0.53 0.84) = 0.244% kept HN PHE 16 - QD TYR 77 14.46 +/- 1.72 0.650% * 0.5023% (0.90 0.02 0.02) = 0.006% HD21 ASN 88 - QD TYR 77 17.83 +/- 2.35 0.371% * 0.5551% (0.99 0.02 0.02) = 0.004% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 86 (8.82, 6.94, 131.08 ppm): 2 chemical-shift based assignments, quality = 0.606, support = 5.2, residual support = 39.7: HN ARG+ 78 - QD TYR 77 3.46 +/- 0.53 97.608% * 99.4525% (0.61 5.20 39.74) = 99.987% kept HN THR 62 - QD TYR 77 12.95 +/- 1.46 2.392% * 0.5475% (0.87 0.02 0.02) = 0.013% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 88 (7.30, 6.99, 117.72 ppm): 3 chemical-shift based assignments, quality = 0.611, support = 3.5, residual support = 95.5: O HE1 HIS 80 - HD2 HIS 80 4.26 +/- 0.00 64.645% * 99.6376% (0.61 10.0 3.51 95.63) = 99.887% kept QE PHE 91 - HD2 HIS 80 10.27 +/- 4.26 22.774% * 0.2690% (0.21 1.0 0.16 0.02) = 0.095% HN THR 14 - HD2 HIS 80 9.16 +/- 2.08 12.580% * 0.0934% (0.57 1.0 0.02 0.02) = 0.018% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 89 (8.39, 7.29, 137.88 ppm): 7 chemical-shift based assignments, quality = 0.354, support = 1.65, residual support = 1.6: HN ALA 13 - HE1 HIS 80 6.69 +/- 3.18 58.565% * 43.0668% (0.14 2.32 0.88) = 62.689% kept HN LEU 50 - HE1 HIS 80 9.40 +/- 2.26 29.457% * 50.4567% (0.72 0.52 2.85) = 36.942% kept HN GLU- 98 - HE1 HIS 80 19.89 +/- 3.37 3.783% * 2.1607% (0.80 0.02 0.02) = 0.203% kept HN VAL 4 - HE1 HIS 80 22.14 +/- 1.91 1.413% * 1.3640% (0.51 0.02 0.02) = 0.048% HN ARG+ 110 - HE1 HIS 80 38.62 +/-10.48 0.994% * 1.9292% (0.72 0.02 0.02) = 0.048% HN SER 95 - HE1 HIS 80 17.30 +/- 3.65 3.825% * 0.4219% (0.16 0.02 0.02) = 0.040% HN ASP- 104 - HE1 HIS 80 27.09 +/- 5.32 1.963% * 0.6007% (0.22 0.02 0.02) = 0.029% Distance limit 4.47 A violated in 8 structures by 1.16 A, kept. Peak 90 (7.43, 7.17, 124.64 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 1.0, residual support = 7.53: O HZ2 TRP 117 - HH2 TRP 117 2.52 +/- 0.00 99.901% * 99.6457% (0.99 10.0 1.00 7.53) = 100.000% kept HE21 GLN 49 - HH2 TRP 117 59.87 +/-17.79 0.049% * 0.2006% (1.00 1.0 0.02 0.02) = 0.000% HN MET 26 - HH2 TRP 117 62.91 +/-20.83 0.050% * 0.1537% (0.76 1.0 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 91 (7.17, 7.43, 114.58 ppm): 3 chemical-shift based assignments, quality = 0.963, support = 1.0, residual support = 7.53: O T HH2 TRP 117 - HZ2 TRP 117 2.52 +/- 0.00 88.873% * 97.0138% (0.97 10.0 10.00 1.00 7.53) = 99.628% kept HD1 TRP 117 - HZ2 TRP 117 5.05 +/- 0.00 11.081% * 2.9022% (0.28 1.0 1.00 2.08 7.53) = 0.372% kept QD PHE 91 - HZ2 TRP 117 51.22 +/-13.92 0.046% * 0.0840% (0.84 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 92 (6.77, 7.06, 133.29 ppm): 4 chemical-shift based assignments, quality = 0.831, support = 1.69, residual support = 52.2: O T QE TYR 100 - QD TYR 100 2.26 +/- 0.00 49.800% * 84.6584% (0.95 10.0 10.00 1.71 52.41) = 85.313% kept O T QE TYR 107 - QD TYR 107 2.26 +/- 0.00 49.800% * 14.5715% (0.16 10.0 10.00 1.57 51.20) = 14.684% kept T QE TYR 107 - QD TYR 100 17.28 +/- 2.77 0.184% * 0.5428% (0.61 1.0 10.00 0.02 0.02) = 0.002% T QE TYR 100 - QD TYR 107 17.53 +/- 3.22 0.216% * 0.2273% (0.25 1.0 10.00 0.02 0.02) = 0.001% Distance limit 2.42 A violated in 0 structures by 0.00 A, kept. Peak 93 (7.06, 6.76, 118.33 ppm): 6 chemical-shift based assignments, quality = 0.906, support = 1.69, residual support = 52.3: O QD TYR 100 - QE TYR 100 2.26 +/- 0.00 49.619% * 89.3183% (1.00 10.0 1.71 52.41) = 89.504% kept O QD TYR 107 - QE TYR 107 2.26 +/- 0.00 49.619% * 10.4734% (0.13 10.0 1.57 51.20) = 10.495% kept HD22 ASN 29 - QE TYR 100 23.53 +/- 6.83 0.249% * 0.0942% (0.90 1.0 0.02 0.02) = 0.000% QD TYR 100 - QE TYR 107 17.28 +/- 2.77 0.183% * 0.0431% (0.41 1.0 0.02 0.02) = 0.000% QD TYR 107 - QE TYR 100 17.53 +/- 3.22 0.215% * 0.0324% (0.31 1.0 0.02 0.02) = 0.000% HD22 ASN 29 - QE TYR 107 32.24 +/-10.47 0.116% * 0.0387% (0.37 1.0 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 94 (6.79, 7.08, 133.34 ppm): 4 chemical-shift based assignments, quality = 0.901, support = 1.58, residual support = 51.3: O T QE TYR 107 - QD TYR 107 2.26 +/- 0.00 49.800% * 92.3443% (0.97 10.0 10.00 1.57 51.20) = 92.819% kept O T QE TYR 100 - QD TYR 100 2.26 +/- 0.00 49.800% * 7.1418% (0.07 10.0 10.00 1.71 52.41) = 7.179% kept T QE TYR 100 - QD TYR 107 17.53 +/- 3.22 0.216% * 0.2660% (0.28 1.0 10.00 0.02 0.02) = 0.001% T QE TYR 107 - QD TYR 100 17.28 +/- 2.77 0.184% * 0.2479% (0.26 1.0 10.00 0.02 0.02) = 0.001% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 95 (7.08, 6.78, 118.33 ppm): 6 chemical-shift based assignments, quality = 0.902, support = 1.59, residual support = 51.3: O QD TYR 107 - QE TYR 107 2.26 +/- 0.00 49.619% * 88.8232% (1.00 10.0 1.57 51.20) = 88.972% kept O QD TYR 100 - QE TYR 100 2.26 +/- 0.00 49.619% * 11.0087% (0.11 10.0 1.71 52.41) = 11.027% kept QD TYR 107 - QE TYR 100 17.53 +/- 3.22 0.215% * 0.0464% (0.41 1.0 0.02 0.02) = 0.000% HD22 ASN 29 - QE TYR 107 32.24 +/-10.47 0.116% * 0.0640% (0.57 1.0 0.02 0.02) = 0.000% HD22 ASN 29 - QE TYR 100 23.53 +/- 6.83 0.249% * 0.0263% (0.23 1.0 0.02 0.02) = 0.000% QD TYR 100 - QE TYR 107 17.28 +/- 2.77 0.183% * 0.0314% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 2.42 A violated in 0 structures by 0.00 A, kept. Peak 96 (3.62, 6.44, 118.50 ppm): 3 chemical-shift based assignments, quality = 0.223, support = 2.31, residual support = 41.9: T HA ALA 24 - QE TYR 5 2.48 +/- 0.29 98.266% * 99.5510% (0.22 10.00 2.31 41.86) = 99.995% kept HA LYS+ 32 - QE TYR 5 11.88 +/- 1.40 1.387% * 0.3247% (0.73 1.00 0.02 0.02) = 0.005% HD3 PRO 17 - QE TYR 5 17.38 +/- 1.81 0.347% * 0.1243% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 97 (3.35, 6.44, 118.50 ppm): 1 chemical-shift based assignment, quality = 0.448, support = 5.49, residual support = 28.5: T HA ARG+ 74 - QE TYR 5 2.80 +/- 0.49 100.000% *100.0000% (0.45 10.00 5.49 28.45) = 100.000% kept Distance limit 4.08 A violated in 0 structures by 0.01 A, kept. Peak 98 (2.76, 6.44, 118.50 ppm): 4 chemical-shift based assignments, quality = 0.487, support = 3.2, residual support = 115.7: HB2 TYR 5 - QE TYR 5 4.47 +/- 0.01 79.616% * 59.4071% (0.49 3.34 124.85) = 87.470% kept HB2 ASP- 6 - QE TYR 5 7.51 +/- 0.34 17.112% * 39.4770% (0.49 2.22 51.79) = 12.493% kept HG2 GLU- 36 - QE TYR 5 15.78 +/- 1.57 2.249% * 0.7312% (1.00 0.02 0.02) = 0.030% QB ASN 88 - QE TYR 5 20.59 +/- 2.65 1.023% * 0.3847% (0.53 0.02 0.02) = 0.007% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 99 (2.62, 6.44, 118.50 ppm): 10 chemical-shift based assignments, quality = 0.441, support = 4.17, residual support = 54.9: HB3 ASP- 75 - QE TYR 5 4.01 +/- 0.60 65.120% * 37.9773% (0.38 4.68 61.80) = 81.247% kept HB3 ASP- 70 - QE TYR 5 8.01 +/- 0.73 10.469% * 29.1548% (0.80 1.68 1.91) = 10.027% kept HB3 ASP- 6 - QE TYR 5 8.56 +/- 0.41 8.347% * 31.3741% (0.65 2.24 51.79) = 8.604% kept QE LYS+ 99 - QE TYR 5 23.31 +/- 7.62 3.928% * 0.2969% (0.69 0.02 0.02) = 0.038% QB ASN 29 - QE TYR 5 11.89 +/- 0.93 3.710% * 0.3139% (0.73 0.02 0.02) = 0.038% HE2 LYS+ 32 - QE TYR 5 14.06 +/- 1.42 2.207% * 0.3139% (0.73 0.02 0.02) = 0.023% HB3 HIS 80 - QE TYR 5 14.20 +/- 1.20 2.553% * 0.0962% (0.22 0.02 0.02) = 0.008% QB MET 102 - QE TYR 5 24.95 +/- 8.08 0.692% * 0.3304% (0.76 0.02 0.02) = 0.008% QB ASP- 105 - QE TYR 5 26.81 +/- 9.94 2.316% * 0.0667% (0.15 0.02 0.02) = 0.005% HB3 ASP- 93 - QE TYR 5 24.41 +/- 4.48 0.657% * 0.0757% (0.18 0.02 0.02) = 0.002% Distance limit 4.52 A violated in 0 structures by 0.06 A, kept. Peak 100 (2.21, 6.44, 118.50 ppm): 13 chemical-shift based assignments, quality = 0.247, support = 5.54, residual support = 60.4: T HB2 LEU 68 - QE TYR 5 2.86 +/- 0.86 45.891% * 61.7046% (0.22 10.00 5.54 61.07) = 76.178% kept HG LEU 68 - QE TYR 5 3.74 +/- 0.95 34.244% * 24.6924% (0.31 1.00 5.77 61.07) = 22.748% kept HG2 PRO 23 - QE TYR 5 8.30 +/- 0.82 2.227% * 9.1546% (0.97 1.00 0.68 3.71) = 0.548% kept HG3 GLU- 3 - QE TYR 5 7.91 +/- 1.38 6.329% * 1.6970% (0.38 1.00 0.33 0.52) = 0.289% kept HG2 GLU- 3 - QE TYR 5 7.46 +/- 0.92 4.469% * 1.8224% (0.38 1.00 0.35 0.52) = 0.219% kept HB2 MET 26 - QE TYR 5 7.12 +/- 0.82 4.282% * 0.0855% (0.31 1.00 0.02 0.02) = 0.010% HG2 GLN 49 - QE TYR 5 14.53 +/- 0.91 0.422% * 0.2219% (0.80 1.00 0.02 0.02) = 0.003% HG3 GLU- 36 - QE TYR 5 16.66 +/- 1.40 0.247% * 0.2486% (0.90 1.00 0.02 0.02) = 0.002% HG3 GLU- 19 - QE TYR 5 12.99 +/- 2.15 0.822% * 0.0617% (0.22 1.00 0.02 0.02) = 0.001% QG GLU- 94 - QE TYR 5 22.52 +/- 6.38 0.245% * 0.1139% (0.41 1.00 0.02 0.02) = 0.001% QG GLU- 101 - QE TYR 5 24.17 +/- 8.00 0.417% * 0.0428% (0.15 1.00 0.02 0.02) = 0.000% QG GLU- 89 - QE TYR 5 19.48 +/- 1.91 0.186% * 0.0855% (0.31 1.00 0.02 0.02) = 0.000% HG2 MET 46 - QE TYR 5 17.73 +/- 1.57 0.220% * 0.0691% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 101 (1.90, 6.44, 118.50 ppm): 9 chemical-shift based assignments, quality = 0.79, support = 0.02, residual support = 0.02: HB2 LYS+ 66 - QE TYR 5 8.88 +/- 0.86 33.748% * 18.0868% (0.92 0.02 0.02) = 46.944% kept HB3 LYS+ 33 - QE TYR 5 13.75 +/- 1.06 9.822% * 19.5931% (1.00 0.02 0.02) = 14.800% kept HB3 GLN 56 - QE TYR 5 12.02 +/- 1.30 15.553% * 11.8838% (0.61 0.02 0.02) = 14.215% kept QB GLU- 101 - QE TYR 5 24.11 +/- 8.02 8.569% * 11.0927% (0.57 0.02 0.02) = 7.311% kept QB GLU- 94 - QE TYR 5 22.40 +/- 6.00 4.812% * 16.3656% (0.84 0.02 0.02) = 6.057% kept HB3 GLU- 19 - QE TYR 5 13.31 +/- 2.41 13.769% * 3.8775% (0.20 0.02 0.02) = 4.106% kept HB VAL 39 - QE TYR 5 17.81 +/- 2.09 5.644% * 6.6834% (0.34 0.02 0.02) = 2.901% kept QB GLU- 89 - QE TYR 5 20.02 +/- 1.98 3.362% * 8.0550% (0.41 0.02 0.02) = 2.083% kept QB GLU- 98 - QE TYR 5 22.95 +/- 6.29 4.720% * 4.3621% (0.22 0.02 0.02) = 1.584% kept Distance limit 4.29 A violated in 19 structures by 3.82 A, eliminated. Peak unassigned. Peak 102 (1.61, 6.44, 118.50 ppm): 12 chemical-shift based assignments, quality = 0.833, support = 4.09, residual support = 35.4: HB VAL 73 - QE TYR 5 3.77 +/- 0.57 65.537% * 95.8632% (0.84 4.10 35.58) = 99.591% kept QD LYS+ 66 - QE TYR 5 8.17 +/- 1.12 13.237% * 1.3135% (0.49 0.10 0.02) = 0.276% kept HB3 LYS+ 58 - QE TYR 5 8.25 +/- 1.27 8.218% * 0.5195% (0.93 0.02 0.02) = 0.068% HG2 LYS+ 34 - QE TYR 5 11.87 +/- 1.81 4.062% * 0.3167% (0.57 0.02 0.02) = 0.020% QG2 THR 10 - QE TYR 5 11.48 +/- 0.92 2.729% * 0.3867% (0.69 0.02 0.02) = 0.017% HD3 LYS+ 34 - QE TYR 5 12.90 +/- 1.25 2.224% * 0.3619% (0.65 0.02 0.02) = 0.013% HB3 GLN 49 - QE TYR 5 13.20 +/- 0.90 1.687% * 0.2508% (0.45 0.02 0.02) = 0.007% HB3 LEU 37 - QE TYR 5 17.49 +/- 1.45 0.829% * 0.4275% (0.76 0.02 0.02) = 0.006% HB2 ARG+ 47 - QE TYR 5 17.26 +/- 1.52 0.763% * 0.2099% (0.38 0.02 0.02) = 0.003% QD LYS+ 92 - QE TYR 5 22.79 +/- 3.15 0.413% * 0.1395% (0.25 0.02 0.02) = 0.001% QD LYS+ 120 - QE TYR 5 57.15 +/-17.02 0.152% * 0.1245% (0.22 0.02 0.02) = 0.000% QD LYS+ 119 - QE TYR 5 54.57 +/-16.68 0.149% * 0.0863% (0.15 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.07 A, kept. Peak 103 (1.15, 6.44, 118.50 ppm): 10 chemical-shift based assignments, quality = 0.384, support = 5.47, residual support = 56.6: T HB3 LEU 68 - QE TYR 5 2.67 +/- 0.77 49.244% * 60.5746% (0.31 10.00 5.61 61.07) = 86.450% kept HG2 ARG+ 74 - QE TYR 5 4.44 +/- 1.06 11.995% * 38.8469% (0.87 1.00 4.56 28.45) = 13.504% kept QG2 THR 2 - QE TYR 5 3.57 +/- 1.55 36.765% * 0.0388% (0.20 1.00 0.02 0.02) = 0.041% QG2 THR 10 - QE TYR 5 11.48 +/- 0.92 0.536% * 0.0798% (0.41 1.00 0.02 0.02) = 0.001% HB3 LEU 57 - QE TYR 5 13.41 +/- 0.94 0.327% * 0.1270% (0.65 1.00 0.02 0.02) = 0.001% HG3 ARG+ 78 - QE TYR 5 11.79 +/- 1.61 0.558% * 0.0606% (0.31 1.00 0.02 0.29) = 0.001% QG2 THR 111 - QE TYR 5 34.08 +/-12.29 0.077% * 0.1639% (0.84 1.00 0.02 0.02) = 0.000% QG2 THR 14 - QE TYR 5 16.36 +/- 1.69 0.184% * 0.0437% (0.22 1.00 0.02 0.02) = 0.000% QG2 THR 42 - QE TYR 5 16.61 +/- 1.41 0.200% * 0.0303% (0.15 1.00 0.02 0.02) = 0.000% QG LYS+ 118 - QE TYR 5 51.46 +/-16.36 0.115% * 0.0344% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 104 (0.88, 6.44, 118.50 ppm): 6 chemical-shift based assignments, quality = 0.515, support = 2.93, residual support = 24.9: T QD1 LEU 50 - QE TYR 5 5.45 +/- 0.73 18.215% * 82.1653% (0.61 10.00 1.77 10.09) = 65.398% kept QD1 LEU 68 - QE TYR 5 3.36 +/- 0.72 59.102% * 11.2768% (0.25 1.00 5.90 61.07) = 29.123% kept QD1 LEU 7 - QE TYR 5 5.72 +/- 1.17 20.042% * 6.2432% (0.84 1.00 0.98 9.56) = 5.468% kept QG2 VAL 38 - QE TYR 5 12.67 +/- 1.71 1.273% * 0.1172% (0.76 1.00 0.02 0.02) = 0.007% QG1 VAL 114 - QE TYR 5 40.18 +/-13.43 0.345% * 0.1503% (0.98 1.00 0.02 0.02) = 0.002% QD2 LEU 37 - QE TYR 5 14.48 +/- 1.59 1.023% * 0.0473% (0.31 1.00 0.02 0.02) = 0.002% Distance limit 4.06 A violated in 0 structures by 0.02 A, kept. Peak 105 (0.67, 6.44, 118.50 ppm): 3 chemical-shift based assignments, quality = 0.773, support = 0.02, residual support = 0.704: QD1 LEU 31 - QE TYR 5 6.12 +/- 1.26 79.347% * 49.9856% (0.80 0.02 0.82) = 85.233% kept QD1 ILE 48 - QE TYR 5 12.77 +/- 1.57 15.878% * 40.3827% (0.65 0.02 0.02) = 13.779% kept QG1 VAL 82 - QE TYR 5 16.73 +/- 1.41 4.775% * 9.6318% (0.15 0.02 0.02) = 0.988% kept Distance limit 3.67 A violated in 17 structures by 2.46 A, eliminated. Peak unassigned. Peak 106 (5.02, 7.27, 132.58 ppm): 2 chemical-shift based assignments, quality = 0.749, support = 8.35, residual support = 138.4: HA PHE 16 - QD PHE 16 3.67 +/- 0.07 89.391% * 99.9034% (0.75 8.35 138.40) = 99.989% kept HA GLU- 8 - QD PHE 16 8.14 +/- 1.89 10.609% * 0.0966% (0.30 0.02 0.02) = 0.011% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 107 (4.65, 7.27, 132.58 ppm): 6 chemical-shift based assignments, quality = 0.633, support = 5.29, residual support = 116.1: HA PRO 17 - QD PHE 16 3.84 +/- 0.38 36.677% * 56.6155% (0.71 5.90 155.84) = 68.393% kept HA ASP- 15 - QD PHE 16 5.21 +/- 0.51 19.289% * 34.8533% (0.55 4.66 39.69) = 22.143% kept HA MET 18 - QD PHE 16 3.92 +/- 0.67 36.788% * 7.7592% (0.24 2.36 8.14) = 9.402% kept HA ARG+ 47 - QD PHE 16 13.59 +/- 2.68 4.015% * 0.2619% (0.97 0.02 0.02) = 0.035% HA LEU 61 - QD PHE 16 18.50 +/- 3.37 2.755% * 0.2550% (0.95 0.02 0.02) = 0.023% HA SER 67 - QD PHE 16 20.43 +/- 2.38 0.476% * 0.2550% (0.95 0.02 0.02) = 0.004% Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 108 (4.21, 7.27, 132.58 ppm): 10 chemical-shift based assignments, quality = 0.787, support = 0.02, residual support = 0.02: HA LYS+ 92 - QD PHE 16 14.14 +/- 5.14 22.611% * 14.3770% (0.96 0.02 0.02) = 30.277% kept HA1 GLY 76 - QD PHE 16 13.26 +/- 1.84 22.735% * 10.6507% (0.71 0.02 0.02) = 22.554% kept HB THR 85 - QD PHE 16 16.64 +/- 2.72 13.105% * 10.6507% (0.71 0.02 0.02) = 13.000% kept HA LYS+ 99 - QD PHE 16 21.01 +/- 5.62 7.105% * 14.3770% (0.96 0.02 0.02) = 9.513% kept HA THR 85 - QD PHE 16 16.36 +/- 2.68 12.986% * 6.5759% (0.44 0.02 0.02) = 7.954% kept HB THR 2 - QD PHE 16 22.56 +/- 1.91 4.335% * 14.3770% (0.96 0.02 0.02) = 5.804% kept HA THR 2 - QD PHE 16 22.14 +/- 0.99 4.321% * 11.2092% (0.75 0.02 0.02) = 4.511% kept HA GLU- 3 - QD PHE 16 22.02 +/- 1.24 4.537% * 6.5759% (0.44 0.02 0.02) = 2.779% kept HA ALA 116 - QD PHE 16 49.19 +/-15.44 2.728% * 8.3040% (0.55 0.02 0.02) = 2.110% kept HA GLU- 101 - QD PHE 16 23.07 +/- 5.57 5.537% * 2.9027% (0.19 0.02 0.02) = 1.497% kept Distance limit 4.90 A violated in 18 structures by 4.98 A, eliminated. Peak unassigned. Peak 110 (3.60, 7.27, 132.58 ppm): 3 chemical-shift based assignments, quality = 0.879, support = 7.67, residual support = 155.8: T HD3 PRO 17 - QD PHE 16 4.09 +/- 0.54 93.596% * 99.8018% (0.88 10.00 7.67 155.84) = 99.993% kept HA LYS+ 32 - QD PHE 16 16.02 +/- 2.84 5.127% * 0.1053% (0.93 1.00 0.02 0.02) = 0.006% HA ALA 24 - QD PHE 16 18.67 +/- 1.37 1.277% * 0.0930% (0.82 1.00 0.02 0.02) = 0.001% Distance limit 4.64 A violated in 0 structures by 0.02 A, kept. Peak 111 (3.86, 7.27, 132.58 ppm): 11 chemical-shift based assignments, quality = 0.634, support = 7.67, residual support = 155.8: T HD2 PRO 17 - QD PHE 16 4.05 +/- 0.47 77.577% * 99.1090% (0.63 10.00 7.67 155.84) = 99.970% kept HA VAL 39 - QD PHE 16 13.97 +/- 5.72 5.986% * 0.1280% (0.82 1.00 0.02 0.02) = 0.010% QB SER 95 - QD PHE 16 16.63 +/- 4.53 3.626% * 0.1374% (0.88 1.00 0.02 0.02) = 0.006% HB THR 41 - QD PHE 16 15.46 +/- 3.25 2.401% * 0.1374% (0.88 1.00 0.02 0.02) = 0.004% HA1 GLY 108 - QD PHE 16 32.13 +/-10.91 2.515% * 0.0991% (0.63 1.00 0.02 0.02) = 0.003% HB3 SER 45 - QD PHE 16 16.16 +/- 2.05 1.747% * 0.0687% (0.44 1.00 0.02 0.02) = 0.002% HA1 GLY 64 - QD PHE 16 22.45 +/- 3.47 2.020% * 0.0575% (0.37 1.00 0.02 0.02) = 0.002% HA LEU 68 - QD PHE 16 18.13 +/- 2.45 1.440% * 0.0687% (0.44 1.00 0.02 0.02) = 0.001% QB SER 103 - QD PHE 16 22.56 +/- 4.84 0.838% * 0.0867% (0.55 1.00 0.02 0.02) = 0.001% HB3 SER 67 - QD PHE 16 21.86 +/- 2.34 0.681% * 0.0867% (0.55 1.00 0.02 0.02) = 0.001% QB SER 113 - QD PHE 16 37.68 +/-12.12 1.169% * 0.0207% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.02 A, kept. Peak 112 (3.16, 7.27, 132.58 ppm): 2 chemical-shift based assignments, quality = 0.439, support = 6.43, residual support = 138.4: O T HB2 PHE 16 - QD PHE 16 2.57 +/- 0.08 99.537% * 99.9001% (0.44 10.0 10.00 6.43 138.40) = 100.000% kept HB2 TYR 22 - QD PHE 16 15.51 +/- 0.75 0.463% * 0.0999% (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 113 (2.94, 7.27, 132.58 ppm): 11 chemical-shift based assignments, quality = 0.334, support = 7.0, residual support = 138.4: O T HB3 PHE 16 - QD PHE 16 2.32 +/- 0.10 96.443% * 97.9553% (0.33 10.0 10.00 7.00 138.40) = 99.992% kept HB2 PHE 51 - QD PHE 16 12.45 +/- 2.21 0.964% * 0.2771% (0.95 1.0 1.00 0.02 0.02) = 0.003% HB2 ASP- 55 - QD PHE 16 15.11 +/- 2.97 0.586% * 0.1973% (0.67 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 33 - QD PHE 16 19.11 +/- 2.55 0.302% * 0.2846% (0.97 1.0 1.00 0.02 0.02) = 0.001% HE3 LYS+ 58 - QD PHE 16 18.69 +/- 2.94 0.272% * 0.2846% (0.97 1.0 1.00 0.02 0.02) = 0.001% HE2 LYS+ 33 - QD PHE 16 19.12 +/- 2.21 0.259% * 0.2846% (0.97 1.0 1.00 0.02 0.02) = 0.001% HB3 TYR 107 - QD PHE 16 30.79 +/- 9.28 0.244% * 0.2716% (0.93 1.0 1.00 0.02 0.02) = 0.001% HG2 MET 26 - QD PHE 16 20.40 +/- 1.98 0.202% * 0.2299% (0.78 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 63 - QD PHE 16 21.56 +/- 3.22 0.362% * 0.0716% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 30 - QD PHE 16 19.93 +/- 1.94 0.223% * 0.0716% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 70 - QD PHE 16 23.20 +/- 2.67 0.142% * 0.0716% (0.24 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 114 (2.59, 7.27, 132.58 ppm): 8 chemical-shift based assignments, quality = 0.784, support = 3.09, residual support = 8.11: QG MET 18 - QD PHE 16 3.59 +/- 0.66 69.528% * 96.4301% (0.78 3.10 8.14) = 99.709% kept HB3 ASP- 93 - QD PHE 16 15.80 +/- 5.84 18.056% * 0.7170% (0.90 0.02 0.02) = 0.193% kept HB3 HIS 80 - QD PHE 16 11.13 +/- 1.90 5.897% * 0.6737% (0.85 0.02 0.02) = 0.059% HB3 TYR 5 - QD PHE 16 15.17 +/- 1.08 1.148% * 0.7698% (0.97 0.02 0.02) = 0.013% HB3 ASP- 6 - QD PHE 16 13.18 +/- 1.55 1.641% * 0.3193% (0.40 0.02 0.02) = 0.008% QB ASN 29 - QD PHE 16 19.78 +/- 2.79 1.936% * 0.2649% (0.33 0.02 0.02) = 0.008% HB3 ASP- 75 - QD PHE 16 16.98 +/- 1.61 0.850% * 0.5335% (0.67 0.02 0.02) = 0.007% QE LYS+ 99 - QD PHE 16 19.52 +/- 5.67 0.946% * 0.2915% (0.37 0.02 0.02) = 0.004% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 115 (2.48, 7.27, 132.58 ppm): 5 chemical-shift based assignments, quality = 0.782, support = 3.36, residual support = 29.2: QB ASP- 15 - QD PHE 16 3.84 +/- 0.60 76.432% * 42.6740% (0.88 1.00 4.23 39.69) = 73.163% kept T HB3 ASP- 90 - QD PHE 16 10.92 +/- 4.24 20.984% * 57.0026% (0.52 10.00 0.96 0.58) = 26.831% kept HB3 ASP- 54 - QD PHE 16 17.49 +/- 2.49 0.968% * 0.1544% (0.67 1.00 0.02 0.02) = 0.003% HB3 ASP- 63 - QD PHE 16 21.04 +/- 3.33 0.978% * 0.0924% (0.40 1.00 0.02 0.02) = 0.002% HB3 ASP- 30 - QD PHE 16 20.19 +/- 2.19 0.638% * 0.0767% (0.33 1.00 0.02 0.02) = 0.001% Distance limit 4.41 A violated in 0 structures by 0.03 A, kept. Peak 116 (2.03, 7.27, 132.58 ppm): 12 chemical-shift based assignments, quality = 0.956, support = 1.6, residual support = 8.07: QB MET 18 - QD PHE 16 4.12 +/- 0.56 48.863% * 88.2541% (0.96 1.00 1.62 8.14) = 99.169% kept T HG3 MET 46 - QD PHE 16 12.83 +/- 1.48 1.938% * 4.1801% (0.37 10.00 0.02 0.02) = 0.186% kept HG3 GLU- 60 - QD PHE 16 17.96 +/- 4.11 12.071% * 0.6306% (0.55 1.00 0.02 0.02) = 0.175% kept HB ILE 79 - QD PHE 16 9.84 +/- 1.68 7.494% * 0.9989% (0.88 1.00 0.02 0.02) = 0.172% kept HB ILE 9 - QD PHE 16 7.13 +/- 2.51 20.050% * 0.2204% (0.19 1.00 0.02 0.02) = 0.102% kept QG MET 96 - QD PHE 16 17.69 +/- 5.59 2.690% * 1.0917% (0.96 1.00 0.02 0.02) = 0.068% HG3 GLN 49 - QD PHE 16 13.75 +/- 3.08 2.216% * 0.9661% (0.85 1.00 0.02 0.02) = 0.049% HB VAL 97 - QD PHE 16 20.56 +/- 5.88 1.243% * 1.1113% (0.98 1.00 0.02 0.02) = 0.032% QB LYS+ 99 - QD PHE 16 18.93 +/- 4.94 1.071% * 0.9989% (0.88 1.00 0.02 0.02) = 0.025% HB VAL 114 - QD PHE 16 43.87 +/-14.44 0.478% * 1.0536% (0.93 1.00 0.02 0.02) = 0.012% HB3 LYS+ 34 - QD PHE 16 15.67 +/- 1.51 0.981% * 0.3438% (0.30 1.00 0.02 0.02) = 0.008% HB2 GLN 56 - QD PHE 16 17.27 +/- 3.12 0.905% * 0.1507% (0.13 1.00 0.02 0.02) = 0.003% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 117 (0.91, 7.27, 132.58 ppm): 6 chemical-shift based assignments, quality = 0.792, support = 0.02, residual support = 0.02: QG1 VAL 39 - QD PHE 16 11.43 +/- 4.76 25.970% * 22.3360% (0.90 0.02 0.02) = 31.884% kept QG1 VAL 73 - QD PHE 16 13.81 +/- 2.98 18.063% * 22.3360% (0.90 0.02 0.02) = 22.176% kept QG2 VAL 38 - QD PHE 16 11.36 +/- 4.22 24.271% * 14.6758% (0.59 0.02 0.02) = 19.579% kept QG1 VAL 97 - QD PHE 16 16.77 +/- 4.69 12.752% * 22.3360% (0.90 0.02 0.02) = 15.656% kept QD1 LEU 37 - QD PHE 16 14.07 +/- 2.20 15.766% * 10.8480% (0.44 0.02 0.02) = 9.401% kept QG1 VAL 114 - QD PHE 16 37.01 +/-12.16 3.179% * 7.4681% (0.30 0.02 0.02) = 1.305% kept Distance limit 5.14 A violated in 16 structures by 3.15 A, eliminated. Peak unassigned. Peak 118 (1.15, 7.27, 132.58 ppm): 9 chemical-shift based assignments, quality = 0.477, support = 3.11, residual support = 16.3: QG2 THR 14 - QD PHE 16 3.48 +/- 0.84 69.875% * 95.2511% (0.48 3.12 16.39) = 99.739% kept HG3 ARG+ 78 - QD PHE 16 9.54 +/- 2.37 9.753% * 0.7601% (0.59 0.02 0.02) = 0.111% kept QG2 THR 10 - QD PHE 16 7.52 +/- 1.10 11.177% * 0.4839% (0.38 0.02 0.02) = 0.081% HB3 LYS+ 20 - QD PHE 16 9.49 +/- 0.91 4.492% * 0.3868% (0.30 0.02 0.02) = 0.026% QG2 THR 111 - QD PHE 16 31.41 +/-10.28 1.049% * 0.6593% (0.52 0.02 0.02) = 0.010% HB3 LEU 68 - QD PHE 16 17.59 +/- 2.28 0.760% * 0.7601% (0.59 0.02 0.02) = 0.009% HG2 ARG+ 74 - QD PHE 16 17.95 +/- 1.90 0.811% * 0.7095% (0.55 0.02 0.02) = 0.009% HB3 LEU 57 - QD PHE 16 15.35 +/- 3.24 1.296% * 0.4275% (0.33 0.02 0.02) = 0.008% QG2 THR 2 - QD PHE 16 17.25 +/- 1.51 0.787% * 0.5618% (0.44 0.02 0.02) = 0.007% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 119 (3.88, 7.35, 131.43 ppm): 9 chemical-shift based assignments, quality = 0.863, support = 0.02, residual support = 0.02: T HA VAL 39 - QE PHE 16 12.84 +/- 6.08 23.741% * 56.7357% (0.87 10.00 0.02 0.02) = 77.073% kept HB3 SER 45 - QE PHE 16 15.14 +/- 2.44 14.615% * 6.4828% (0.99 1.00 0.02 0.02) = 5.421% kept QB SER 95 - QE PHE 16 16.48 +/- 4.56 12.588% * 5.2374% (0.80 1.00 0.02 0.02) = 3.772% kept HB THR 41 - QE PHE 16 14.29 +/- 3.57 10.957% * 5.2374% (0.80 1.00 0.02 0.02) = 3.284% kept HA LEU 68 - QE PHE 16 18.48 +/- 2.40 7.782% * 6.4828% (0.99 1.00 0.02 0.02) = 2.887% kept HA VAL 38 - QE PHE 16 14.07 +/- 4.54 12.539% * 3.1837% (0.49 1.00 0.02 0.02) = 2.284% kept HA1 GLY 108 - QE PHE 16 32.07 +/-11.38 5.462% * 6.4112% (0.98 1.00 0.02 0.02) = 2.004% kept HA LYS+ 33 - QE PHE 16 16.67 +/- 1.80 8.198% * 3.7030% (0.57 1.00 0.02 0.02) = 1.737% kept HB3 SER 67 - QE PHE 16 21.97 +/- 2.13 4.118% * 6.5262% (1.00 1.00 0.02 0.02) = 1.538% kept Distance limit 5.22 A violated in 18 structures by 3.94 A, eliminated. Peak unassigned. Peak 120 (2.58, 7.35, 131.43 ppm): 7 chemical-shift based assignments, quality = 0.996, support = 0.747, residual support = 8.1: QG MET 18 - QE PHE 16 2.59 +/- 0.90 78.320% * 93.2675% (1.00 0.75 8.14) = 99.582% kept HB3 ASP- 93 - QE PHE 16 15.61 +/- 5.81 15.428% * 1.5119% (0.61 0.02 0.02) = 0.318% kept HB3 HIS 80 - QE PHE 16 11.38 +/- 2.07 3.646% * 1.3114% (0.53 0.02 0.02) = 0.065% HB3 TYR 5 - QE PHE 16 15.56 +/- 1.22 0.702% * 1.9050% (0.76 0.02 0.02) = 0.018% HB3 ASP- 44 - QE PHE 16 17.29 +/- 2.00 0.715% * 0.7694% (0.31 0.02 0.02) = 0.007% HB3 ASP- 75 - QE PHE 16 17.58 +/- 1.65 0.441% * 0.8503% (0.34 0.02 0.02) = 0.005% HB3 ASP- 6 - QE PHE 16 13.49 +/- 1.40 0.748% * 0.3846% (0.15 0.02 0.02) = 0.004% Distance limit 4.67 A violated in 0 structures by 0.01 A, kept. Peak 121 (5.27, 6.93, 132.64 ppm): 1 chemical-shift based assignment, quality = 0.278, support = 7.09, residual support = 178.3: T HA TYR 22 - QD TYR 22 2.56 +/- 0.39 100.000% *100.0000% (0.28 10.00 7.09 178.32) = 100.000% kept Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 122 (4.06, 6.93, 132.64 ppm): 5 chemical-shift based assignments, quality = 0.341, support = 6.33, residual support = 112.4: T HD2 PRO 23 - QD TYR 22 2.97 +/- 0.46 93.155% * 99.0508% (0.34 10.00 6.34 112.39) = 99.985% kept HA1 GLY 25 - QD TYR 22 9.46 +/- 0.91 4.132% * 0.1644% (0.57 1.00 0.02 0.02) = 0.007% HA1 GLY 40 - QD TYR 22 12.32 +/- 1.19 1.586% * 0.2425% (0.84 1.00 0.02 0.02) = 0.004% HB2 SER 45 - QD TYR 22 15.77 +/- 1.42 0.819% * 0.2519% (0.87 1.00 0.02 0.02) = 0.002% HB THR 106 - QD TYR 22 29.51 +/- 9.99 0.308% * 0.2904% (1.00 1.00 0.02 0.02) = 0.001% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 123 (3.95, 6.93, 132.64 ppm): 4 chemical-shift based assignments, quality = 0.894, support = 0.02, residual support = 0.02: HA LEU 28 - QD TYR 22 7.38 +/- 0.96 54.318% * 28.8647% (0.90 0.02 0.02) = 56.043% kept HA GLU- 36 - QD TYR 22 9.16 +/- 1.24 31.812% * 29.7107% (0.92 0.02 0.02) = 33.784% kept QA GLY 87 - QD TYR 22 16.06 +/- 1.84 6.796% * 30.4459% (0.95 0.02 0.02) = 7.396% kept QA GLY 86 - QD TYR 22 16.67 +/- 2.04 7.074% * 10.9786% (0.34 0.02 0.02) = 2.776% kept Distance limit 4.05 A violated in 20 structures by 2.88 A, eliminated. Peak unassigned. Peak 124 (3.19, 6.93, 132.64 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 6.31, residual support = 178.3: O T HB2 TYR 22 - QD TYR 22 2.55 +/- 0.18 99.602% * 99.9781% (0.80 10.0 10.00 6.31 178.32) = 100.000% kept QB TRP 117 - QD TYR 22 47.21 +/-15.46 0.398% * 0.0219% (0.18 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 125 (5.27, 6.50, 117.69 ppm): 1 chemical-shift based assignment, quality = 0.278, support = 6.34, residual support = 178.3: HA TYR 22 - QE TYR 22 4.58 +/- 0.13 100.000% *100.0000% (0.28 6.34 178.32) = 100.000% kept Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 126 (4.81, 6.50, 117.69 ppm): 2 chemical-shift based assignments, quality = 0.878, support = 0.02, residual support = 0.02: HA GLN 49 - QE TYR 22 7.74 +/- 2.15 73.926% * 73.4973% (0.95 0.02 0.02) = 88.717% kept HA ASN 12 - QE TYR 22 11.81 +/- 1.35 26.074% * 26.5027% (0.34 0.02 0.02) = 11.283% kept Distance limit 4.90 A violated in 16 structures by 2.88 A, eliminated. Peak unassigned. Peak 127 (4.52, 6.50, 117.69 ppm): 11 chemical-shift based assignments, quality = 0.877, support = 5.27, residual support = 55.2: HA LYS+ 20 - QE TYR 22 4.57 +/- 0.49 52.528% * 56.4362% (0.87 5.58 47.76) = 86.804% kept HA PRO 23 - QE TYR 22 8.04 +/- 0.16 10.423% * 40.1588% (1.00 3.45 112.39) = 12.256% kept HB THR 10 - QE TYR 22 7.98 +/- 1.68 16.481% * 1.5952% (0.18 0.78 0.11) = 0.770% kept HB THR 11 - QE TYR 22 11.11 +/- 0.97 3.950% * 0.9313% (0.69 0.12 0.02) = 0.108% kept HA SER 45 - QE TYR 22 13.63 +/- 1.62 2.894% * 0.1949% (0.84 0.02 0.02) = 0.017% HA THR 41 - QE TYR 22 11.88 +/- 1.07 3.575% * 0.1321% (0.57 0.02 0.02) = 0.014% HA PHE 91 - QE TYR 22 16.78 +/- 3.37 1.813% * 0.1869% (0.80 0.02 0.02) = 0.010% HA ASP- 93 - QE TYR 22 17.94 +/- 4.52 1.867% * 0.1228% (0.53 0.02 0.02) = 0.007% HA TYR 100 - QE TYR 22 21.24 +/- 6.44 2.497% * 0.0876% (0.38 0.02 0.02) = 0.006% HA MET 96 - QE TYR 22 20.90 +/- 5.50 1.686% * 0.0959% (0.41 0.02 0.02) = 0.005% HA THR 14 - QE TYR 22 13.72 +/- 1.24 2.287% * 0.0582% (0.25 0.02 0.02) = 0.004% Distance limit 5.01 A violated in 0 structures by 0.03 A, kept. Peak 128 (4.10, 6.50, 117.69 ppm): 6 chemical-shift based assignments, quality = 0.448, support = 5.85, residual support = 60.1: HA LYS+ 34 - QE TYR 22 4.06 +/- 0.54 89.292% * 97.7974% (0.45 5.85 60.15) = 99.958% kept HA1 GLY 25 - QE TYR 22 11.50 +/- 0.99 5.028% * 0.3921% (0.53 0.02 0.02) = 0.023% HB2 SER 45 - QE TYR 22 13.84 +/- 1.53 3.886% * 0.1858% (0.25 0.02 0.02) = 0.008% HA THR 106 - QE TYR 22 28.84 +/-10.02 0.657% * 0.7386% (0.99 0.02 0.02) = 0.006% HA LYS+ 120 - QE TYR 22 59.10 +/-17.39 0.557% * 0.7386% (0.99 0.02 0.02) = 0.005% HA LYS+ 119 - QE TYR 22 56.76 +/-17.21 0.579% * 0.1475% (0.20 0.02 0.02) = 0.001% Distance limit 5.13 A violated in 0 structures by 0.02 A, kept. Peak 129 (3.19, 6.50, 117.69 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 5.32, residual support = 178.3: HB2 TYR 22 - QE TYR 22 4.53 +/- 0.05 97.165% * 99.9179% (0.80 5.32 178.32) = 99.998% kept QB TRP 117 - QE TYR 22 46.72 +/-15.23 2.835% * 0.0821% (0.18 0.02 0.02) = 0.002% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 130 (2.27, 6.93, 132.64 ppm): 4 chemical-shift based assignments, quality = 0.8, support = 6.31, residual support = 178.2: O T HB3 TYR 22 - QD TYR 22 2.43 +/- 0.16 94.785% * 97.7198% (0.80 10.0 10.00 6.31 178.32) = 99.937% kept HB2 GLN 49 - QD TYR 22 9.38 +/- 1.40 2.694% * 2.0706% (0.61 1.0 1.00 0.56 0.02) = 0.060% HG2 GLU- 19 - QD TYR 22 9.44 +/- 0.84 1.935% * 0.1210% (0.99 1.0 1.00 0.02 0.02) = 0.003% HB VAL 84 - QD TYR 22 15.26 +/- 2.27 0.586% * 0.0886% (0.73 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 131 (2.02, 6.93, 132.64 ppm): 14 chemical-shift based assignments, quality = 0.809, support = 1.33, residual support = 45.7: HB3 LYS+ 34 - QD TYR 22 3.48 +/- 0.82 41.665% * 43.9563% (0.84 1.51 60.15) = 75.848% kept HB ILE 79 - QD TYR 22 5.24 +/- 1.50 20.149% * 19.0110% (0.90 0.61 0.50) = 15.864% kept HB2 GLU- 19 - QD TYR 22 8.08 +/- 1.01 6.066% * 20.4453% (0.41 1.43 0.02) = 5.136% kept HB3 MET 26 - QD TYR 22 7.91 +/- 1.66 10.468% * 3.3754% (0.31 0.31 0.02) = 1.463% kept HG3 GLN 49 - QD TYR 22 10.26 +/- 1.46 3.116% * 6.6434% (0.34 0.56 0.02) = 0.857% kept HB ILE 9 - QD TYR 22 8.26 +/- 1.22 5.577% * 2.3334% (0.69 0.10 1.15) = 0.539% kept QB MET 18 - QD TYR 22 7.54 +/- 0.49 4.680% * 0.5321% (0.76 0.02 0.02) = 0.103% kept HG3 MET 46 - QD TYR 22 11.31 +/- 2.04 3.229% * 0.6244% (0.90 0.02 0.02) = 0.083% HG3 GLU- 60 - QD TYR 22 12.57 +/- 1.13 1.133% * 0.6901% (0.99 0.02 0.02) = 0.032% QB LYS+ 99 - QD TYR 22 19.56 +/- 6.03 1.062% * 0.6244% (0.90 0.02 0.02) = 0.027% QG MET 96 - QD TYR 22 20.07 +/- 5.03 1.292% * 0.3663% (0.53 0.02 0.02) = 0.020% HB VAL 97 - QD TYR 22 22.22 +/- 5.76 0.843% * 0.4223% (0.61 0.02 0.02) = 0.015% QG MET 102 - QD TYR 22 22.61 +/- 7.08 0.615% * 0.3942% (0.57 0.02 0.02) = 0.010% HB VAL 114 - QD TYR 22 44.99 +/-15.27 0.105% * 0.5815% (0.84 0.02 0.02) = 0.003% Distance limit 4.33 A violated in 0 structures by 0.01 A, kept. Peak 132 (1.84, 6.93, 132.64 ppm): 13 chemical-shift based assignments, quality = 0.858, support = 3.87, residual support = 13.7: T HB2 LEU 50 - QD TYR 22 5.56 +/- 2.07 23.494% * 75.9763% (0.92 10.00 3.96 13.98) = 83.819% kept HG LEU 35 - QD TYR 22 6.15 +/- 1.91 18.251% * 6.9338% (0.41 1.00 4.10 16.55) = 5.942% kept HB2 LEU 35 - QD TYR 22 6.16 +/- 1.88 17.952% * 6.8716% (0.41 1.00 4.06 16.55) = 5.793% kept HG2 LYS+ 32 - QD TYR 22 7.42 +/- 1.65 10.693% * 6.8584% (0.84 1.00 2.00 0.39) = 3.444% kept QB LYS+ 32 - QD TYR 22 7.22 +/- 1.19 6.233% * 2.7995% (0.84 1.00 0.81 0.39) = 0.819% kept QG2 THR 10 - QD TYR 22 6.67 +/- 1.18 11.098% * 0.3180% (0.15 1.00 0.52 0.11) = 0.166% kept HB VAL 82 - QD TYR 22 12.80 +/- 1.76 1.210% * 0.0687% (0.84 1.00 0.02 0.02) = 0.004% HB2 LYS+ 58 - QD TYR 22 11.00 +/- 1.96 2.046% * 0.0369% (0.45 1.00 0.02 0.02) = 0.004% HG3 PRO 17 - QD TYR 22 12.60 +/- 1.10 1.091% * 0.0659% (0.80 1.00 0.02 0.02) = 0.003% HB3 LYS+ 58 - QD TYR 22 9.80 +/- 1.81 2.407% * 0.0158% (0.19 1.00 0.02 0.02) = 0.002% HB3 MET 46 - QD TYR 22 10.97 +/- 1.22 1.734% * 0.0205% (0.25 1.00 0.02 0.02) = 0.002% QB GLU- 60 - QD TYR 22 10.64 +/- 1.18 1.874% * 0.0183% (0.22 1.00 0.02 0.02) = 0.002% HB2 LYS+ 69 - QD TYR 22 10.39 +/- 0.54 1.915% * 0.0163% (0.20 1.00 0.02 0.02) = 0.001% Distance limit 3.95 A violated in 0 structures by 0.08 A, kept. Peak 133 (1.67, 6.93, 132.64 ppm): 6 chemical-shift based assignments, quality = 0.345, support = 4.04, residual support = 45.0: T HB2 LEU 7 - QD TYR 22 3.50 +/- 1.04 44.375% * 73.7390% (0.31 10.00 4.14 45.56) = 79.723% kept HG LEU 7 - QD TYR 22 3.90 +/- 1.20 34.875% * 22.4889% (0.49 1.00 3.87 45.56) = 19.108% kept QG2 THR 10 - QD TYR 22 6.67 +/- 1.18 14.436% * 3.2378% (0.52 1.00 0.52 0.11) = 1.139% kept HB3 LYS+ 58 - QD TYR 22 9.80 +/- 1.81 3.280% * 0.2350% (0.98 1.00 0.02 0.02) = 0.019% QD LYS+ 99 - QD TYR 22 19.58 +/- 6.47 2.000% * 0.1641% (0.69 1.00 0.02 0.02) = 0.008% QB LYS+ 118 - QD TYR 22 48.48 +/-15.44 1.034% * 0.1353% (0.57 1.00 0.02 0.02) = 0.003% Distance limit 3.94 A violated in 0 structures by 0.04 A, kept. Peak 134 (1.35, 6.93, 132.64 ppm): 11 chemical-shift based assignments, quality = 0.818, support = 3.42, residual support = 44.8: HB2 LYS+ 20 - QD TYR 22 4.01 +/- 0.95 28.599% * 43.7345% (1.00 3.59 47.76) = 52.519% kept HB3 LEU 7 - QD TYR 22 4.24 +/- 1.06 26.472% * 30.4962% (0.65 3.86 45.56) = 33.899% kept HG2 LYS+ 20 - QD TYR 22 4.82 +/- 0.92 17.863% * 10.1753% (0.34 2.44 47.76) = 7.632% kept HB3 LEU 35 - QD TYR 22 6.65 +/- 1.59 10.270% * 8.7718% (0.76 0.94 16.55) = 3.783% kept QG2 THR 10 - QD TYR 22 6.67 +/- 1.18 8.679% * 5.8127% (0.92 0.52 0.11) = 2.118% kept HB3 LEU 28 - QD TYR 22 9.57 +/- 0.88 1.816% * 0.2438% (1.00 0.02 0.02) = 0.019% HG3 ARG+ 47 - QD TYR 22 12.93 +/- 2.28 1.282% * 0.2120% (0.87 0.02 0.02) = 0.011% HG3 LYS+ 58 - QD TYR 22 9.44 +/- 1.66 2.177% * 0.1005% (0.41 0.02 0.02) = 0.009% HG LEU 28 - QD TYR 22 8.89 +/- 1.27 2.356% * 0.0544% (0.22 0.02 0.02) = 0.005% QG LYS+ 109 - QD TYR 22 30.44 +/-11.46 0.302% * 0.2120% (0.87 0.02 0.02) = 0.003% QG LYS+ 120 - QD TYR 22 54.50 +/-15.78 0.183% * 0.1868% (0.76 0.02 0.02) = 0.001% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 135 (1.13, 6.93, 132.64 ppm): 8 chemical-shift based assignments, quality = 0.737, support = 3.93, residual support = 46.0: HB3 LYS+ 20 - QD TYR 22 4.42 +/- 0.66 30.578% * 67.9327% (0.87 4.11 47.76) = 74.922% kept HG3 LYS+ 20 - QD TYR 22 4.84 +/- 1.41 28.362% * 20.9293% (0.28 3.95 47.76) = 21.410% kept QG2 THR 10 - QD TYR 22 6.67 +/- 1.18 10.530% * 3.4581% (0.35 0.52 0.11) = 1.313% kept HB3 LEU 68 - QD TYR 22 6.59 +/- 1.04 9.959% * 2.9784% (1.00 0.16 1.28) = 1.070% kept HG3 ARG+ 78 - QD TYR 22 8.69 +/- 1.97 12.413% * 2.1174% (1.00 0.11 0.02) = 0.948% kept QG2 THR 2 - QD TYR 22 8.80 +/- 0.96 3.935% * 2.1348% (0.97 0.12 0.02) = 0.303% kept QG2 THR 14 - QD TYR 22 11.32 +/- 1.39 2.103% * 0.3739% (0.98 0.02 0.02) = 0.028% QG2 THR 11 - QD TYR 22 10.70 +/- 1.10 2.121% * 0.0755% (0.20 0.02 0.02) = 0.006% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 136 (0.87, 6.93, 132.64 ppm): 10 chemical-shift based assignments, quality = 0.912, support = 6.32, residual support = 26.7: T QD1 LEU 50 - QD TYR 22 3.76 +/- 1.43 27.071% * 65.6935% (0.87 10.00 5.16 13.98) = 57.586% kept QD1 LEU 7 - QD TYR 22 2.61 +/- 1.09 41.459% * 30.4704% (0.99 1.00 8.12 45.56) = 40.906% kept QD1 LEU 68 - QD TYR 22 4.78 +/- 1.20 12.664% * 3.6369% (0.49 1.00 1.97 1.28) = 1.491% kept QD2 LEU 37 - QD TYR 22 7.94 +/- 2.01 4.266% * 0.0429% (0.57 1.00 0.02 0.02) = 0.006% QG2 VAL 38 - QD TYR 22 6.84 +/- 2.39 4.557% * 0.0369% (0.49 1.00 0.02 0.02) = 0.005% QD1 ILE 9 - QD TYR 22 6.79 +/- 1.54 4.671% * 0.0189% (0.25 1.00 0.02 1.15) = 0.003% QG2 ILE 9 - QD TYR 22 7.01 +/- 1.24 3.844% * 0.0133% (0.18 1.00 0.02 1.15) = 0.002% QG2 VAL 39 - QD TYR 22 9.91 +/- 1.27 0.911% * 0.0117% (0.15 1.00 0.02 0.02) = 0.000% QG1 VAL 84 - QD TYR 22 13.03 +/- 1.70 0.474% * 0.0150% (0.20 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - QD TYR 22 37.99 +/-12.91 0.084% * 0.0606% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 137 (0.36, 6.93, 132.64 ppm): 2 chemical-shift based assignments, quality = 0.25, support = 2.91, residual support = 16.3: T QD2 LEU 31 - QD TYR 22 3.22 +/- 0.70 93.985% * 96.8886% (0.25 10.00 2.92 16.37) = 99.795% kept T HB3 ARG+ 74 - QD TYR 22 9.49 +/- 1.17 6.015% * 3.1114% (0.80 10.00 0.02 0.02) = 0.205% kept Distance limit 3.94 A violated in 0 structures by 0.01 A, kept. Peak 138 (2.27, 6.50, 117.69 ppm): 4 chemical-shift based assignments, quality = 0.964, support = 4.89, residual support = 169.3: HB3 TYR 22 - QE TYR 22 4.50 +/- 0.04 68.743% * 72.5784% (0.97 5.06 178.32) = 94.968% kept HG2 GLU- 19 - QE TYR 22 8.87 +/- 0.60 9.254% * 25.8097% (0.97 1.80 0.02) = 4.546% kept HB2 GLN 49 - QE TYR 22 8.41 +/- 1.79 18.334% * 1.3377% (0.84 0.11 0.02) = 0.467% kept HB VAL 84 - QE TYR 22 13.50 +/- 2.46 3.669% * 0.2742% (0.92 0.02 0.02) = 0.019% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 139 (2.02, 6.50, 117.69 ppm): 14 chemical-shift based assignments, quality = 0.834, support = 7.86, residual support = 55.5: T HB3 LYS+ 34 - QE TYR 22 3.16 +/- 0.92 36.466% * 81.1950% (0.84 10.00 8.39 60.15) = 92.231% kept HB ILE 79 - QE TYR 22 4.19 +/- 1.67 28.527% * 6.5304% (0.90 1.00 1.50 0.50) = 5.803% kept HB ILE 9 - QE TYR 22 6.70 +/- 1.39 8.676% * 4.7502% (0.69 1.00 1.42 1.15) = 1.284% kept HB2 GLU- 19 - QE TYR 22 7.99 +/- 0.62 2.995% * 6.2640% (0.41 1.00 3.13 0.02) = 0.584% kept T QG MET 96 - QE TYR 22 18.97 +/- 5.02 2.141% * 0.5114% (0.53 10.00 0.02 0.02) = 0.034% HG3 GLN 49 - QE TYR 22 9.24 +/- 1.90 4.789% * 0.1788% (0.34 1.00 0.11 0.02) = 0.027% QB MET 18 - QE TYR 22 6.11 +/- 0.62 6.108% * 0.0743% (0.76 1.00 0.02 0.02) = 0.014% HG3 MET 46 - QE TYR 22 9.39 +/- 2.11 4.957% * 0.0872% (0.90 1.00 0.02 0.02) = 0.013% HG3 GLU- 60 - QE TYR 22 12.05 +/- 1.27 0.771% * 0.0963% (0.99 1.00 0.02 0.02) = 0.002% QB LYS+ 99 - QE TYR 22 18.71 +/- 5.84 0.847% * 0.0872% (0.90 1.00 0.02 0.02) = 0.002% HB3 MET 26 - QE TYR 22 9.87 +/- 1.82 2.418% * 0.0300% (0.31 1.00 0.02 0.02) = 0.002% HB VAL 97 - QE TYR 22 21.19 +/- 5.64 0.931% * 0.0590% (0.61 1.00 0.02 0.02) = 0.002% QG MET 102 - QE TYR 22 21.92 +/- 6.77 0.336% * 0.0550% (0.57 1.00 0.02 0.02) = 0.001% HB VAL 114 - QE TYR 22 44.40 +/-15.02 0.038% * 0.0812% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 140 (1.80, 6.50, 117.69 ppm): 9 chemical-shift based assignments, quality = 0.359, support = 5.43, residual support = 26.1: HG LEU 35 - QE TYR 22 5.25 +/- 2.06 20.340% * 36.5926% (0.38 6.22 16.55) = 33.085% kept HD2 LYS+ 20 - QE TYR 22 3.87 +/- 0.71 28.698% * 25.1872% (0.34 4.71 47.76) = 32.130% kept HB2 LEU 35 - QE TYR 22 5.14 +/- 2.00 21.155% * 33.7502% (0.38 5.74 16.55) = 31.737% kept QG2 THR 10 - QE TYR 22 5.27 +/- 1.46 17.653% * 3.7961% (0.21 1.13 0.11) = 2.979% kept HB3 MET 46 - QE TYR 22 9.10 +/- 1.33 4.230% * 0.1775% (0.57 0.02 0.02) = 0.033% HB2 LEU 61 - QE TYR 22 10.61 +/- 2.16 4.081% * 0.0620% (0.20 0.02 0.02) = 0.011% QB GLU- 3 - QE TYR 22 11.36 +/- 0.43 1.153% * 0.2028% (0.65 0.02 0.02) = 0.010% HB3 LYS+ 58 - QE TYR 22 10.68 +/- 1.85 2.021% * 0.1139% (0.36 0.02 0.02) = 0.010% HB3 LYS+ 66 - QE TYR 22 14.29 +/- 1.06 0.669% * 0.1177% (0.38 0.02 0.02) = 0.003% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 141 (1.63, 6.50, 117.69 ppm): 14 chemical-shift based assignments, quality = 0.919, support = 5.47, residual support = 57.3: HD3 LYS+ 34 - QE TYR 22 3.17 +/- 0.85 27.260% * 38.1250% (0.97 5.85 60.15) = 44.374% kept HG2 LYS+ 34 - QE TYR 22 3.25 +/- 0.82 26.227% * 39.1554% (0.99 5.85 60.15) = 43.846% kept HB2 LEU 7 - QE TYR 22 3.88 +/- 1.11 17.172% * 9.0749% (0.49 2.76 45.56) = 6.654% kept HG LEU 7 - QE TYR 22 5.22 +/- 1.16 7.753% * 7.9518% (0.31 3.81 45.56) = 2.632% kept QG2 THR 10 - QE TYR 22 5.27 +/- 1.46 11.744% * 4.8956% (0.64 1.13 0.11) = 2.455% kept HB2 ARG+ 47 - QE TYR 22 9.89 +/- 2.55 4.172% * 0.1324% (0.98 0.02 0.02) = 0.024% HB VAL 73 - QE TYR 22 8.76 +/- 2.56 1.449% * 0.1129% (0.84 0.02 0.02) = 0.007% HB3 LYS+ 58 - QE TYR 22 10.68 +/- 1.85 0.626% * 0.1321% (0.98 0.02 0.02) = 0.004% HB3 LEU 37 - QE TYR 22 8.01 +/- 1.50 1.794% * 0.0208% (0.15 0.02 0.02) = 0.002% QB LYS+ 118 - QE TYR 22 48.03 +/-15.06 0.905% * 0.0337% (0.25 0.02 0.02) = 0.001% QD LYS+ 92 - QE TYR 22 17.01 +/- 3.28 0.163% * 0.1212% (0.90 0.02 0.02) = 0.001% QD LYS+ 120 - QE TYR 22 54.92 +/-15.45 0.125% * 0.1172% (0.87 0.02 0.02) = 0.001% QD LYS+ 119 - QE TYR 22 52.22 +/-15.30 0.141% * 0.1033% (0.76 0.02 0.02) = 0.001% QD LYS+ 99 - QE TYR 22 18.71 +/- 6.28 0.469% * 0.0237% (0.18 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 142 (1.36, 6.50, 117.69 ppm): 10 chemical-shift based assignments, quality = 0.747, support = 4.85, residual support = 42.5: HB2 LYS+ 20 - QE TYR 22 2.69 +/- 0.90 43.617% * 43.7152% (0.69 5.94 47.76) = 65.450% kept HB3 LEU 7 - QE TYR 22 4.72 +/- 1.37 20.811% * 31.4073% (0.99 2.96 45.56) = 22.436% kept HB3 LEU 35 - QE TYR 22 5.43 +/- 1.80 13.854% * 12.7103% (0.31 3.84 16.55) = 6.044% kept QG2 THR 10 - QE TYR 22 5.27 +/- 1.46 15.466% * 11.3595% (0.94 1.13 0.11) = 6.031% kept HG3 ARG+ 47 - QE TYR 22 11.43 +/- 2.56 4.072% * 0.2067% (0.97 0.02 0.02) = 0.029% HG LEU 28 - QE TYR 22 9.72 +/- 1.44 1.095% * 0.1386% (0.65 0.02 0.02) = 0.005% HB3 LEU 28 - QE TYR 22 10.52 +/- 1.02 0.793% * 0.1471% (0.69 0.02 0.02) = 0.004% QG LYS+ 109 - QE TYR 22 29.88 +/-11.23 0.125% * 0.2067% (0.97 0.02 0.02) = 0.001% QG LYS+ 120 - QE TYR 22 54.04 +/-15.44 0.086% * 0.0661% (0.31 0.02 0.02) = 0.000% QG LYS+ 119 - QE TYR 22 51.85 +/-15.31 0.078% * 0.0424% (0.20 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 143 (1.14, 6.50, 117.69 ppm): 9 chemical-shift based assignments, quality = 0.619, support = 6.75, residual support = 46.8: T HB3 LYS+ 20 - QE TYR 22 3.05 +/- 0.64 40.422% * 84.8239% (0.65 10.00 6.88 47.76) = 92.831% kept HG3 LYS+ 20 - QE TYR 22 3.55 +/- 1.18 32.721% * 5.8750% (0.14 1.00 6.62 47.76) = 5.205% kept QG2 THR 10 - QE TYR 22 5.27 +/- 1.46 15.667% * 2.7002% (0.36 1.00 1.13 0.11) = 1.145% kept HG3 ARG+ 78 - QE TYR 22 8.19 +/- 1.85 5.645% * 4.8754% (0.92 1.00 0.81 0.02) = 0.745% kept HB3 LEU 68 - QE TYR 22 8.50 +/- 1.05 1.982% * 0.9451% (0.92 1.00 0.16 1.28) = 0.051% QG2 THR 2 - QE TYR 22 10.55 +/- 0.90 1.083% * 0.6089% (0.80 1.00 0.12 0.02) = 0.018% QG2 THR 14 - QE TYR 22 9.79 +/- 1.44 1.588% * 0.1095% (0.84 1.00 0.02 0.02) = 0.005% HG2 ARG+ 74 - QE TYR 22 12.23 +/- 1.32 0.706% * 0.0327% (0.25 1.00 0.02 0.02) = 0.001% QG2 THR 111 - QE TYR 22 31.25 +/-11.39 0.185% * 0.0292% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 144 (0.89, 6.50, 117.69 ppm): 8 chemical-shift based assignments, quality = 0.604, support = 5.55, residual support = 39.6: QD1 LEU 7 - QE TYR 22 3.82 +/- 0.80 25.015% * 78.4103% (0.65 6.24 45.56) = 81.465% kept QD1 LEU 50 - QE TYR 22 4.64 +/- 1.58 21.236% * 20.5472% (0.41 2.57 13.98) = 18.122% kept QG2 VAL 38 - QE TYR 22 5.39 +/- 2.78 20.681% * 0.3587% (0.92 0.02 0.02) = 0.308% kept QD2 LEU 37 - QE TYR 22 6.55 +/- 2.11 13.508% * 0.0680% (0.18 0.02 0.02) = 0.038% QG1 VAL 73 - QE TYR 22 6.84 +/- 2.92 11.155% * 0.0769% (0.20 0.02 0.02) = 0.036% QG1 VAL 39 - QE TYR 22 6.81 +/- 2.32 6.830% * 0.0769% (0.20 0.02 0.02) = 0.022% QG1 VAL 114 - QE TYR 22 37.50 +/-12.68 0.312% * 0.3851% (0.99 0.02 0.02) = 0.005% QG1 VAL 97 - QE TYR 22 17.11 +/- 5.04 1.264% * 0.0769% (0.20 0.02 0.02) = 0.004% Distance limit 3.49 A violated in 0 structures by 0.10 A, kept. Peak 145 (0.76, 6.50, 117.69 ppm): 3 chemical-shift based assignments, quality = 0.308, support = 3.52, residual support = 16.5: T QD2 LEU 35 - QE TYR 22 3.72 +/- 1.67 52.910% * 99.5990% (0.31 10.00 3.52 16.55) = 99.854% kept QG2 ILE 48 - QE TYR 22 5.04 +/- 1.30 34.331% * 0.1211% (0.38 1.00 0.02 0.75) = 0.079% QD1 LEU 61 - QE TYR 22 9.24 +/- 2.16 12.759% * 0.2799% (0.87 1.00 0.02 0.02) = 0.068% Distance limit 4.15 A violated in 3 structures by 0.48 A, kept. Peak 146 (0.36, 6.50, 117.69 ppm): 2 chemical-shift based assignments, quality = 0.249, support = 0.952, residual support = 16.4: T QD2 LEU 31 - QE TYR 22 3.75 +/- 0.72 94.087% * 99.3302% (0.25 10.00 0.95 16.37) = 99.958% kept HB3 ARG+ 74 - QE TYR 22 11.08 +/- 1.27 5.913% * 0.6698% (0.80 1.00 0.02 0.02) = 0.042% Distance limit 3.91 A violated in 0 structures by 0.22 A, kept. Peak 147 (0.15, 7.00, 131.27 ppm): 1 chemical-shift based assignment, quality = 0.343, support = 7.6, residual support = 134.0: T QD2 LEU 57 - QE PHE 51 2.99 +/- 0.61 100.000% *100.0000% (0.34 10.00 7.60 133.98) = 100.000% kept Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 148 (0.15, 6.72, 131.53 ppm): 1 chemical-shift based assignment, quality = 0.403, support = 9.3, residual support = 134.0: QD2 LEU 57 - QD PHE 51 3.10 +/- 0.60 100.000% *100.0000% (0.40 9.30 133.98) = 100.000% kept Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 149 (5.16, 7.00, 131.27 ppm): 2 chemical-shift based assignments, quality = 0.243, support = 3.97, residual support = 122.4: HA PHE 51 - QE PHE 51 4.65 +/- 0.19 88.756% * 83.7552% (0.23 4.06 125.38) = 97.602% kept HA LEU 7 - QE PHE 51 9.84 +/- 1.22 11.244% * 16.2448% (0.70 0.26 0.12) = 2.398% kept Distance limit 4.82 A violated in 0 structures by 0.02 A, kept. Peak 150 (5.17, 6.72, 131.53 ppm): 1 chemical-shift based assignment, quality = 0.555, support = 0.02, residual support = 0.121: HA LEU 7 - QD PHE 51 8.23 +/- 1.14 100.000% *100.0000% (0.55 0.02 0.12) = 100.000% kept Distance limit 4.53 A violated in 20 structures by 3.70 A, eliminated. Peak unassigned. Peak 151 (4.38, 6.72, 131.53 ppm): 8 chemical-shift based assignments, quality = 0.494, support = 2.77, residual support = 31.8: HA GLN 56 - QD PHE 51 2.99 +/- 0.62 76.335% * 17.2729% (0.17 3.05 23.93) = 59.063% kept HA LYS+ 58 - QD PHE 51 6.16 +/- 0.27 11.462% * 77.8602% (0.98 2.41 44.01) = 39.975% kept HA1 GLY 59 - QD PHE 51 7.36 +/- 0.56 6.827% * 2.8415% (0.15 0.57 3.77) = 0.869% kept HA ASP- 70 - QD PHE 51 11.98 +/- 1.85 2.087% * 0.4184% (0.63 0.02 0.02) = 0.039% HA VAL 4 - QD PHE 51 13.74 +/- 0.83 0.987% * 0.5611% (0.85 0.02 0.02) = 0.025% HB2 SER 67 - QD PHE 51 12.62 +/- 1.08 1.434% * 0.2900% (0.44 0.02 0.02) = 0.019% HA ARG+ 110 - QD PHE 51 36.35 +/-11.61 0.237% * 0.6119% (0.93 0.02 0.02) = 0.006% HA ALA 65 - QD PHE 51 15.96 +/- 1.29 0.632% * 0.1440% (0.22 0.02 0.02) = 0.004% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 152 (3.32, 7.00, 131.27 ppm): 4 chemical-shift based assignments, quality = 0.41, support = 3.35, residual support = 25.9: T HB2 HIS 80 - QE PHE 51 2.68 +/- 0.60 90.430% * 90.6712% (0.41 10.00 3.37 25.92) = 99.209% kept QB TYR 77 - QE PHE 51 7.15 +/- 0.57 7.207% * 9.0246% (0.82 1.00 0.99 18.43) = 0.787% kept HD2 ARG+ 74 - QE PHE 51 13.41 +/- 1.10 1.099% * 0.1762% (0.79 1.00 0.02 0.02) = 0.002% HA ARG+ 74 - QE PHE 51 12.43 +/- 1.02 1.264% * 0.1280% (0.57 1.00 0.02 0.02) = 0.002% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 153 (2.97, 7.00, 131.27 ppm): 11 chemical-shift based assignments, quality = 0.257, support = 3.67, residual support = 123.4: T HB2 PHE 51 - QE PHE 51 4.48 +/- 0.04 44.321% * 87.1918% (0.26 10.00 3.72 125.38) = 97.596% kept HB2 ASP- 52 - QE PHE 51 8.34 +/- 0.54 7.232% * 8.2502% (0.28 1.00 1.71 44.54) = 1.507% kept HE3 LYS+ 58 - QE PHE 51 8.46 +/- 1.10 8.050% * 3.5373% (0.13 1.00 1.62 44.01) = 0.719% kept HB2 ASP- 55 - QE PHE 51 6.15 +/- 1.00 20.076% * 0.1827% (0.54 1.00 0.02 11.55) = 0.093% HB3 PHE 91 - QE PHE 51 12.86 +/- 4.16 8.559% * 0.2672% (0.79 1.00 0.02 0.02) = 0.058% HE3 LYS+ 32 - QE PHE 51 12.84 +/- 1.72 2.434% * 0.1827% (0.54 1.00 0.02 0.02) = 0.011% HD3 ARG+ 47 - QE PHE 51 9.60 +/- 0.83 4.948% * 0.0559% (0.17 1.00 0.02 0.02) = 0.007% HG2 MET 26 - QE PHE 51 15.13 +/- 1.83 1.607% * 0.1486% (0.44 1.00 0.02 0.02) = 0.006% HE2 LYS+ 33 - QE PHE 51 15.43 +/- 1.56 1.214% * 0.0436% (0.13 1.00 0.02 0.02) = 0.001% HD3 LYS+ 33 - QE PHE 51 15.93 +/- 1.69 1.153% * 0.0436% (0.13 1.00 0.02 0.02) = 0.001% HB3 TYR 107 - QE PHE 51 30.47 +/- 8.77 0.407% * 0.0964% (0.28 1.00 0.02 0.02) = 0.001% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 154 (2.74, 7.00, 131.27 ppm): 3 chemical-shift based assignments, quality = 0.216, support = 3.81, residual support = 123.7: HB3 PHE 51 - QE PHE 51 4.47 +/- 0.05 89.228% * 80.0740% (0.21 3.86 125.38) = 98.667% kept HB2 TYR 5 - QE PHE 51 12.12 +/- 1.00 4.805% * 19.2419% (0.83 0.23 0.02) = 1.277% kept HG2 GLU- 36 - QE PHE 51 12.62 +/- 2.01 5.967% * 0.6841% (0.34 0.02 0.02) = 0.056% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 155 (2.60, 7.00, 131.27 ppm): 9 chemical-shift based assignments, quality = 0.749, support = 3.36, residual support = 25.9: T HB3 HIS 80 - QE PHE 51 2.87 +/- 0.79 82.014% * 98.7009% (0.75 10.00 3.36 25.92) = 99.970% kept HB3 TYR 5 - QE PHE 51 11.85 +/- 0.88 1.864% * 0.7493% (0.57 1.00 0.20 0.02) = 0.017% HB3 ASP- 93 - QE PHE 51 15.50 +/- 5.42 5.221% * 0.0919% (0.70 1.00 0.02 0.02) = 0.006% QG MET 18 - QE PHE 51 10.46 +/- 2.04 5.825% * 0.0274% (0.21 1.00 0.02 0.02) = 0.002% HB3 ASP- 6 - QE PHE 51 13.93 +/- 1.20 1.131% * 0.1041% (0.79 1.00 0.02 0.02) = 0.001% HB3 ASP- 75 - QE PHE 51 14.40 +/- 0.58 1.022% * 0.1091% (0.83 1.00 0.02 0.02) = 0.001% QB ASN 29 - QE PHE 51 14.02 +/- 0.93 0.973% * 0.0987% (0.75 1.00 0.02 0.02) = 0.001% QE LYS+ 99 - QE PHE 51 17.82 +/- 4.85 0.650% * 0.1016% (0.77 1.00 0.02 0.02) = 0.001% HB3 ASP- 70 - QE PHE 51 14.25 +/- 1.56 1.299% * 0.0170% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 156 (2.28, 7.00, 131.27 ppm): 5 chemical-shift based assignments, quality = 0.232, support = 2.8, residual support = 8.0: T HB2 GLN 49 - QE PHE 51 2.58 +/- 0.70 86.786% * 87.4223% (0.23 10.00 2.81 7.83) = 98.886% kept HG2 GLN 56 - QE PHE 51 6.64 +/- 0.68 7.924% * 10.3682% (0.26 1.00 2.14 23.93) = 1.071% kept HB3 TYR 22 - QE PHE 51 11.44 +/- 1.21 1.397% * 1.8512% (0.37 1.00 0.26 0.02) = 0.034% HG2 GLU- 19 - QE PHE 51 13.52 +/- 2.33 2.203% * 0.2403% (0.64 1.00 0.02 0.02) = 0.007% HB VAL 84 - QE PHE 51 11.71 +/- 1.38 1.690% * 0.1180% (0.31 1.00 0.02 0.02) = 0.003% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 157 (1.60, 7.00, 131.27 ppm): 12 chemical-shift based assignments, quality = 0.573, support = 2.73, residual support = 51.2: T HB3 GLN 49 - QE PHE 51 3.24 +/- 1.02 33.964% * 56.6829% (0.70 10.00 1.98 7.83) = 62.349% kept T HB2 LEU 57 - QE PHE 51 2.87 +/- 0.81 37.476% * 28.1529% (0.34 10.00 4.16 133.98) = 34.170% kept QG2 THR 10 - QE PHE 51 4.73 +/- 1.57 18.610% * 4.6969% (0.60 1.00 1.91 8.08) = 2.831% kept HB3 LYS+ 58 - QE PHE 51 7.86 +/- 0.64 1.804% * 7.8878% (0.74 1.00 2.59 44.01) = 0.461% kept QD LYS+ 58 - QE PHE 51 6.99 +/- 0.73 2.414% * 2.3444% (0.21 1.00 2.75 44.01) = 0.183% kept HB3 LEU 37 - QE PHE 51 14.61 +/- 3.65 1.670% * 0.0683% (0.83 1.00 0.02 0.02) = 0.004% HG2 ARG+ 47 - QE PHE 51 8.23 +/- 1.34 1.226% * 0.0190% (0.23 1.00 0.02 0.02) = 0.001% HB VAL 73 - QE PHE 51 10.72 +/- 1.47 0.754% * 0.0307% (0.37 1.00 0.02 0.12) = 0.001% HG2 LYS+ 34 - QE PHE 51 13.23 +/- 3.19 1.185% * 0.0152% (0.19 1.00 0.02 0.02) = 0.001% QD LYS+ 66 - QE PHE 51 14.51 +/- 0.98 0.234% * 0.0594% (0.72 1.00 0.02 0.02) = 0.000% HD3 LYS+ 34 - QE PHE 51 13.36 +/- 2.14 0.630% * 0.0190% (0.23 1.00 0.02 0.02) = 0.000% QB ARG+ 115 - QE PHE 51 42.31 +/-12.32 0.034% * 0.0234% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 158 (1.19, 7.00, 131.27 ppm): 7 chemical-shift based assignments, quality = 0.294, support = 5.36, residual support = 127.2: T HB3 LEU 57 - QE PHE 51 2.82 +/- 0.78 68.720% * 80.6040% (0.28 10.00 5.56 133.98) = 94.628% kept QG2 THR 10 - QE PHE 51 4.73 +/- 1.57 25.790% * 11.3689% (0.42 1.00 1.91 8.08) = 5.009% kept HG13 ILE 48 - QE PHE 51 9.32 +/- 1.02 2.786% * 7.5220% (0.83 1.00 0.64 0.02) = 0.358% kept QG2 THR 42 - QE PHE 51 13.88 +/- 1.25 0.853% * 0.2119% (0.75 1.00 0.02 0.02) = 0.003% HG2 ARG+ 74 - QE PHE 51 12.64 +/- 1.36 1.429% * 0.0414% (0.15 1.00 0.02 0.02) = 0.001% QG LYS+ 118 - QE PHE 51 49.08 +/-13.00 0.103% * 0.2050% (0.72 1.00 0.02 0.02) = 0.000% QG2 THR 111 - QE PHE 51 31.74 +/- 9.78 0.320% * 0.0468% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 159 (0.73, 7.00, 131.27 ppm): 8 chemical-shift based assignments, quality = 0.379, support = 5.66, residual support = 119.2: QD1 LEU 57 - QE PHE 51 2.88 +/- 0.91 61.566% * 54.9677% (0.37 6.14 133.98) = 88.507% kept QD1 ILE 79 - QE PHE 51 6.15 +/- 1.09 14.398% * 21.0794% (0.37 2.36 8.44) = 7.938% kept QG2 ILE 48 - QE PHE 51 7.14 +/- 0.68 6.229% * 14.6767% (0.54 1.14 0.02) = 2.391% kept QG2 VAL 73 - QE PHE 51 8.89 +/- 1.84 4.207% * 5.3979% (0.34 0.66 0.12) = 0.594% kept QD2 LEU 35 - QE PHE 51 7.46 +/- 1.51 7.202% * 1.9004% (0.61 0.13 0.02) = 0.358% kept QD1 LEU 61 - QE PHE 51 7.83 +/- 1.25 4.944% * 1.5889% (0.17 0.40 0.02) = 0.205% kept QG1 VAL 4 - QE PHE 51 14.44 +/- 0.99 0.734% * 0.2100% (0.44 0.02 0.02) = 0.004% QG2 VAL 4 - QE PHE 51 14.42 +/- 1.08 0.720% * 0.1790% (0.37 0.02 0.02) = 0.003% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 160 (3.42, 6.72, 131.53 ppm): 1 chemical-shift based assignment, quality = 0.819, support = 9.64, residual support = 134.0: T HA LEU 57 - QD PHE 51 2.48 +/- 0.45 100.000% *100.0000% (0.82 10.00 9.64 133.98) = 100.000% kept Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 161 (3.32, 6.72, 131.53 ppm): 4 chemical-shift based assignments, quality = 0.763, support = 3.78, residual support = 25.2: T HB2 HIS 80 - QD PHE 51 4.32 +/- 0.60 55.642% * 81.7082% (0.75 10.00 3.95 25.92) = 91.201% kept QB TYR 77 - QD PHE 51 5.24 +/- 0.57 36.448% * 11.1876% (0.95 1.00 2.17 18.43) = 8.180% kept T HA ARG+ 74 - QD PHE 51 10.35 +/- 0.97 4.406% * 6.6448% (0.40 10.00 0.30 0.02) = 0.587% kept HD2 ARG+ 74 - QD PHE 51 11.27 +/- 1.08 3.505% * 0.4595% (0.97 1.00 0.09 0.02) = 0.032% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 162 (3.43, 7.00, 131.27 ppm): 1 chemical-shift based assignment, quality = 0.828, support = 7.46, residual support = 134.0: HA LEU 57 - QE PHE 51 3.52 +/- 0.26 100.000% *100.0000% (0.83 7.46 133.98) = 100.000% kept Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 163 (2.98, 6.72, 131.53 ppm): 9 chemical-shift based assignments, quality = 0.158, support = 4.98, residual support = 119.0: O T HB2 PHE 51 - QD PHE 51 2.47 +/- 0.16 80.323% * 52.6180% (0.13 10.0 10.00 5.17 125.38) = 93.206% kept HB2 ASP- 52 - QD PHE 51 6.29 +/- 0.55 5.409% * 34.0523% (0.59 1.0 1.00 2.89 44.54) = 4.062% kept HB2 ASP- 55 - QD PHE 51 5.24 +/- 0.61 10.069% * 12.2077% (0.37 1.0 1.00 1.67 11.55) = 2.711% kept HB3 PHE 91 - QD PHE 51 14.28 +/- 3.77 1.084% * 0.3854% (0.97 1.0 1.00 0.02 0.02) = 0.009% HE3 LYS+ 32 - QD PHE 51 12.79 +/- 1.49 0.741% * 0.3487% (0.88 1.0 1.00 0.02 0.02) = 0.006% HD3 ARG+ 47 - QD PHE 51 11.15 +/- 0.80 1.024% * 0.1598% (0.40 1.0 1.00 0.02 0.02) = 0.004% HG2 MET 26 - QD PHE 51 13.89 +/- 1.84 0.684% * 0.1081% (0.27 1.0 1.00 0.02 0.02) = 0.002% HB2 TYR 100 - QD PHE 51 20.60 +/- 6.01 0.531% * 0.0600% (0.15 1.0 1.00 0.02 0.02) = 0.001% HB3 TYR 107 - QD PHE 51 30.92 +/- 9.35 0.133% * 0.0600% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 164 (2.74, 6.72, 131.53 ppm): 3 chemical-shift based assignments, quality = 0.202, support = 5.16, residual support = 124.1: O T HB3 PHE 51 - QD PHE 51 2.46 +/- 0.18 97.658% * 60.1220% (0.19 10.0 10.00 5.22 125.38) = 98.978% kept T HB2 TYR 5 - QD PHE 51 10.31 +/- 0.91 1.523% * 39.7302% (0.98 1.0 10.00 0.26 0.02) = 1.020% kept HG2 GLU- 36 - QD PHE 51 12.99 +/- 1.76 0.819% * 0.1479% (0.48 1.0 1.00 0.02 0.02) = 0.002% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 165 (2.61, 6.72, 131.53 ppm): 10 chemical-shift based assignments, quality = 0.623, support = 3.28, residual support = 24.6: HB3 HIS 80 - QD PHE 51 4.44 +/- 0.77 67.051% * 65.5580% (0.63 1.00 3.44 25.92) = 94.961% kept T HB3 TYR 5 - QD PHE 51 9.93 +/- 0.78 7.665% * 26.8861% (0.40 10.00 0.22 0.02) = 4.452% kept T HB3 ASP- 75 - QD PHE 51 12.36 +/- 0.53 3.902% * 4.9170% (0.82 10.00 0.02 0.02) = 0.415% kept HB3 ASP- 6 - QD PHE 51 12.27 +/- 1.10 4.066% * 0.5835% (0.97 1.00 0.02 0.02) = 0.051% QB ASN 29 - QD PHE 51 13.68 +/- 0.97 2.610% * 0.5887% (0.98 1.00 0.02 0.02) = 0.033% HB3 ASP- 93 - QD PHE 51 16.71 +/- 5.10 4.505% * 0.3333% (0.55 1.00 0.02 0.02) = 0.032% QE LYS+ 99 - QD PHE 51 18.44 +/- 5.24 1.727% * 0.5874% (0.98 1.00 0.02 0.02) = 0.022% HB3 ASP- 70 - QD PHE 51 12.86 +/- 1.48 4.277% * 0.2008% (0.33 1.00 0.02 0.02) = 0.019% HE2 LYS+ 32 - QD PHE 51 13.48 +/- 1.62 2.700% * 0.1637% (0.27 1.00 0.02 0.02) = 0.010% QB MET 102 - QD PHE 51 20.83 +/- 5.59 1.497% * 0.1817% (0.30 1.00 0.02 0.02) = 0.006% Distance limit 4.27 A violated in 1 structures by 0.41 A, kept. Peak 166 (2.27, 6.72, 131.53 ppm): 4 chemical-shift based assignments, quality = 0.821, support = 1.26, residual support = 7.68: HB2 GLN 49 - QD PHE 51 3.86 +/- 0.51 83.995% * 77.6878% (0.82 1.28 7.83) = 98.151% kept HB3 TYR 22 - QD PHE 51 9.99 +/- 1.16 5.539% * 19.5606% (0.95 0.28 0.02) = 1.630% kept HG2 GLU- 19 - QD PHE 51 12.64 +/- 2.22 7.855% * 1.4064% (0.95 0.02 0.02) = 0.166% kept HB VAL 84 - QD PHE 51 13.44 +/- 1.29 2.611% * 1.3452% (0.90 0.02 0.02) = 0.053% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 167 (0.73, 6.72, 131.53 ppm): 8 chemical-shift based assignments, quality = 0.437, support = 6.16, residual support = 88.8: QD1 LEU 57 - QD PHE 51 4.16 +/- 0.56 37.364% * 44.0138% (0.44 1.00 8.16 133.98) = 65.043% kept QD1 ILE 79 - QD PHE 51 5.20 +/- 1.09 24.470% * 20.6528% (0.44 1.00 3.83 8.44) = 19.989% kept T QG2 VAL 73 - QD PHE 51 7.35 +/- 1.83 11.348% * 29.5553% (0.40 10.00 0.60 0.12) = 13.265% kept QG2 ILE 48 - QD PHE 51 7.37 +/- 0.64 7.134% * 3.4396% (0.63 1.00 0.44 0.02) = 0.970% kept QD2 LEU 35 - QD PHE 51 7.26 +/- 1.35 9.497% * 1.1459% (0.71 1.00 0.13 0.02) = 0.430% kept QD1 LEU 61 - QD PHE 51 8.08 +/- 1.51 7.663% * 0.9581% (0.19 1.00 0.40 0.02) = 0.290% kept QG1 VAL 4 - QD PHE 51 13.11 +/- 0.89 1.226% * 0.1266% (0.52 1.00 0.02 0.02) = 0.006% QG2 VAL 4 - QD PHE 51 13.04 +/- 0.99 1.299% * 0.1079% (0.44 1.00 0.02 0.02) = 0.006% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 168 (1.18, 6.72, 131.53 ppm): 7 chemical-shift based assignments, quality = 0.578, support = 6.02, residual support = 115.4: HB3 LEU 57 - QD PHE 51 3.53 +/- 0.78 58.788% * 71.6719% (0.59 6.62 133.98) = 85.247% kept QG2 THR 10 - QD PHE 51 5.04 +/- 1.40 30.892% * 22.9408% (0.48 2.65 8.08) = 14.338% kept HG13 ILE 48 - QD PHE 51 9.94 +/- 1.23 4.469% * 3.9575% (0.93 0.23 0.02) = 0.358% kept HG2 ARG+ 74 - QD PHE 51 10.50 +/- 1.33 4.046% * 0.5695% (0.37 0.08 0.02) = 0.047% QG2 THR 42 - QD PHE 51 14.39 +/- 1.18 1.192% * 0.3571% (0.98 0.02 0.02) = 0.009% QG2 THR 111 - QD PHE 51 32.04 +/-10.23 0.477% * 0.1468% (0.40 0.02 0.02) = 0.001% QG LYS+ 118 - QD PHE 51 49.39 +/-13.56 0.138% * 0.3564% (0.98 0.02 0.02) = 0.001% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 169 (1.29, 6.72, 131.53 ppm): 10 chemical-shift based assignments, quality = 0.643, support = 3.07, residual support = 13.3: QG2 THR 10 - QD PHE 51 5.04 +/- 1.40 32.644% * 40.2089% (0.78 2.65 8.08) = 46.086% kept HG13 ILE 79 - QD PHE 51 5.09 +/- 0.97 32.163% * 36.2901% (0.63 2.93 8.44) = 40.982% kept HG LEU 50 - QD PHE 51 6.27 +/- 0.85 19.519% * 17.8659% (0.17 5.32 50.11) = 12.244% kept HG12 ILE 48 - QD PHE 51 10.08 +/- 1.12 4.067% * 3.8947% (0.85 0.23 0.02) = 0.556% kept HB3 LEU 31 - QD PHE 51 10.15 +/- 1.19 3.799% * 0.3626% (0.93 0.02 0.35) = 0.048% QG LYS+ 92 - QD PHE 51 15.33 +/- 4.01 3.003% * 0.3438% (0.88 0.02 0.02) = 0.036% QG LYS+ 21 - QD PHE 51 12.39 +/- 1.28 1.947% * 0.3825% (0.98 0.02 0.02) = 0.026% QG LYS+ 99 - QD PHE 51 18.10 +/- 4.97 1.259% * 0.2480% (0.63 0.02 0.02) = 0.011% HB3 LYS+ 21 - QD PHE 51 13.53 +/- 1.54 1.443% * 0.1866% (0.48 0.02 0.02) = 0.009% QB ALA 116 - QD PHE 51 41.81 +/-12.11 0.156% * 0.2170% (0.55 0.02 0.02) = 0.001% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 170 (4.92, 6.94, 131.08 ppm): 2 chemical-shift based assignments, quality = 0.235, support = 0.02, residual support = 0.02: HA GLU- 60 - QD TYR 77 10.32 +/- 1.56 46.417% * 61.3541% (0.28 0.02 0.02) = 57.899% kept HA GLU- 19 - QD TYR 77 9.52 +/- 1.54 53.583% * 38.6459% (0.18 0.02 0.02) = 42.101% kept Distance limit 4.36 A violated in 20 structures by 4.08 A, eliminated. Peak unassigned. Peak 171 (4.47, 6.94, 131.08 ppm): 7 chemical-shift based assignments, quality = 0.154, support = 4.31, residual support = 75.3: T HA TYR 77 - QD TYR 77 2.59 +/- 0.50 95.753% * 98.0718% (0.15 10.00 4.31 75.27) = 99.985% kept HA MET 102 - QD TYR 77 25.14 +/- 8.38 1.603% * 0.3855% (0.61 1.00 0.02 0.02) = 0.007% HA ALA 13 - QD TYR 77 16.75 +/- 2.24 0.657% * 0.4366% (0.69 1.00 0.02 0.02) = 0.003% HA ASP- 44 - QD TYR 77 19.44 +/- 1.47 0.298% * 0.6230% (0.98 1.00 0.02 0.02) = 0.002% HA THR 62 - QD TYR 77 14.73 +/- 1.44 0.699% * 0.2386% (0.38 1.00 0.02 0.02) = 0.002% HA ASP- 90 - QD TYR 77 18.52 +/- 2.32 0.389% * 0.1585% (0.25 1.00 0.02 0.02) = 0.001% HA THR 14 - QD TYR 77 16.33 +/- 1.83 0.600% * 0.0860% (0.14 1.00 0.02 0.02) = 0.001% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 172 (4.92, 6.84, 118.79 ppm): 2 chemical-shift based assignments, quality = 0.241, support = 0.02, residual support = 0.02: HA GLU- 60 - QE TYR 77 10.79 +/- 1.58 53.725% * 61.3541% (0.28 0.02 0.02) = 64.829% kept HA GLU- 19 - QE TYR 77 11.43 +/- 1.69 46.275% * 38.6459% (0.17 0.02 0.02) = 35.171% kept Distance limit 4.87 A violated in 20 structures by 4.65 A, eliminated. Peak unassigned. Peak 173 (4.46, 6.84, 118.79 ppm): 5 chemical-shift based assignments, quality = 0.565, support = 3.19, residual support = 75.1: HA TYR 77 - QE TYR 77 4.53 +/- 0.35 82.385% * 97.5554% (0.56 3.20 75.27) = 99.818% kept HA MET 102 - QE TYR 77 25.55 +/- 8.87 10.930% * 1.0690% (0.99 0.02 0.02) = 0.145% kept HA ASP- 30 - QE TYR 77 14.63 +/- 1.83 3.392% * 0.5250% (0.49 0.02 0.02) = 0.022% HA ASP- 44 - QE TYR 77 20.60 +/- 1.78 1.110% * 0.6106% (0.56 0.02 0.02) = 0.008% HA ALA 13 - QE TYR 77 18.19 +/- 2.67 2.184% * 0.2401% (0.22 0.02 0.02) = 0.007% Distance limit 4.70 A violated in 0 structures by 0.08 A, kept. Peak 174 (3.34, 6.94, 131.08 ppm): 3 chemical-shift based assignments, quality = 0.319, support = 4.55, residual support = 73.4: O T QB TYR 77 - QD TYR 77 2.22 +/- 0.07 82.591% * 56.5645% (0.28 10.0 10.00 4.60 75.27) = 91.807% kept HA ARG+ 74 - QD TYR 77 4.67 +/- 0.54 10.099% * 35.6335% (0.87 1.0 1.00 4.04 52.22) = 7.072% kept HD2 ARG+ 74 - QD TYR 77 5.25 +/- 0.67 7.310% * 7.8020% (0.22 1.0 1.00 3.45 52.22) = 1.121% kept Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 175 (3.15, 6.94, 131.08 ppm): 2 chemical-shift based assignments, quality = 0.156, support = 2.97, residual support = 10.1: HA VAL 73 - QD TYR 77 3.42 +/- 1.31 95.030% * 96.0411% (0.15 2.97 10.16) = 99.785% kept HB2 PHE 16 - QD TYR 77 14.21 +/- 1.87 4.970% * 3.9589% (0.95 0.02 0.02) = 0.215% kept Distance limit 3.84 A violated in 2 structures by 0.39 A, kept. Peak 176 (3.01, 6.94, 131.08 ppm): 5 chemical-shift based assignments, quality = 0.433, support = 4.13, residual support = 10.2: HB2 ASP- 52 - QD TYR 77 3.91 +/- 0.82 64.115% * 72.4175% (0.38 4.61 8.80) = 87.528% kept HE2 LYS+ 58 - QD TYR 77 6.42 +/- 1.25 24.968% * 26.2282% (0.84 0.75 19.89) = 12.345% kept HB2 TYR 100 - QD TYR 77 23.06 +/- 8.27 7.877% * 0.7510% (0.90 0.02 0.02) = 0.112% kept HD3 ARG+ 47 - QD TYR 77 15.42 +/- 0.90 1.148% * 0.4741% (0.57 0.02 0.02) = 0.010% HE3 LYS+ 32 - QD TYR 77 13.58 +/- 1.86 1.892% * 0.1292% (0.15 0.02 0.02) = 0.005% Distance limit 4.12 A violated in 0 structures by 0.10 A, kept. Peak 177 (1.93, 6.94, 131.08 ppm): 6 chemical-shift based assignments, quality = 0.822, support = 0.683, residual support = 0.675: HB3 GLN 56 - QD TYR 77 7.15 +/- 0.97 34.308% * 59.6979% (0.90 0.75 0.84) = 63.604% kept HB2 LEU 71 - QD TYR 77 7.26 +/- 1.04 31.493% * 35.7932% (0.69 0.59 0.41) = 35.006% kept HB3 GLU- 19 - QD TYR 77 11.23 +/- 2.35 15.505% * 1.6792% (0.95 0.02 0.02) = 0.809% kept QB GLU- 94 - QD TYR 77 19.14 +/- 5.64 7.065% * 1.2193% (0.69 0.02 0.02) = 0.268% kept HB2 LYS+ 66 - QD TYR 77 11.43 +/- 1.17 7.656% * 1.0050% (0.57 0.02 0.02) = 0.239% kept HB3 LYS+ 33 - QD TYR 77 14.54 +/- 1.36 3.973% * 0.6055% (0.34 0.02 0.02) = 0.075% Distance limit 4.68 A violated in 7 structures by 1.34 A, kept. Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 178 (1.29, 6.94, 131.08 ppm): 10 chemical-shift based assignments, quality = 0.566, support = 2.94, residual support = 5.85: HG13 ILE 79 - QD TYR 77 5.20 +/- 1.48 33.958% * 45.0991% (0.69 2.81 6.38) = 62.395% kept HG LEU 50 - QD TYR 77 5.10 +/- 1.83 37.386% * 17.7556% (0.20 3.84 6.72) = 27.045% kept QG2 THR 10 - QD TYR 77 7.79 +/- 0.74 7.520% * 29.2393% (0.79 1.58 0.59) = 8.958% kept HB3 LEU 31 - QD TYR 77 8.99 +/- 1.33 5.826% * 5.8283% (0.97 0.26 0.02) = 1.383% kept QG LYS+ 21 - QD TYR 77 9.62 +/- 1.15 4.009% * 0.4675% (1.00 0.02 0.02) = 0.076% QG LYS+ 99 - QD TYR 77 20.49 +/- 6.57 5.400% * 0.3211% (0.69 0.02 0.02) = 0.071% HG12 ILE 48 - QD TYR 77 12.63 +/- 1.33 1.944% * 0.3905% (0.84 0.02 0.02) = 0.031% HB3 LYS+ 21 - QD TYR 77 11.06 +/- 1.11 2.798% * 0.2096% (0.45 0.02 0.02) = 0.024% QG LYS+ 92 - QD TYR 77 18.98 +/- 3.75 0.872% * 0.4055% (0.87 0.02 0.02) = 0.014% QB ALA 116 - QD TYR 77 42.65 +/-13.77 0.286% * 0.2835% (0.61 0.02 0.02) = 0.003% Distance limit 3.32 A violated in 1 structures by 0.64 A, kept. Peak 179 (0.38, 6.94, 131.08 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 3.05, residual support = 52.2: T HB3 ARG+ 74 - QD TYR 77 3.19 +/- 0.69 100.000% *100.0000% (0.69 10.00 3.05 52.22) = 100.000% kept Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 180 (0.75, 6.94, 131.08 ppm): 3 chemical-shift based assignments, quality = 0.903, support = 0.02, residual support = 0.02: QD2 LEU 35 - QD TYR 77 8.59 +/- 1.51 37.864% * 33.0907% (0.90 0.02 0.02) = 37.652% kept QD1 LEU 61 - QD TYR 77 10.02 +/- 2.71 32.419% * 32.0059% (0.87 0.02 0.02) = 31.180% kept QG2 ILE 48 - QD TYR 77 9.13 +/- 1.09 29.717% * 34.9034% (0.95 0.02 0.02) = 31.169% kept Distance limit 4.05 A violated in 18 structures by 2.90 A, eliminated. Peak unassigned. Peak 181 (0.88, 6.94, 131.08 ppm): 6 chemical-shift based assignments, quality = 0.657, support = 3.12, residual support = 7.27: T QD1 LEU 50 - QD TYR 77 3.44 +/- 1.29 51.552% * 93.3915% (0.65 10.00 3.22 6.72) = 95.382% kept QD1 LEU 7 - QD TYR 77 4.40 +/- 1.08 37.046% * 6.2750% (0.87 1.00 1.00 18.77) = 4.605% kept QD1 LEU 68 - QD TYR 77 6.62 +/- 0.94 7.806% * 0.0401% (0.28 1.00 0.02 0.02) = 0.006% QG2 VAL 38 - QD TYR 77 11.45 +/- 1.50 1.894% * 0.1048% (0.73 1.00 0.02 0.02) = 0.004% QG1 VAL 114 - QD TYR 77 38.97 +/-12.83 0.494% * 0.1393% (0.97 1.00 0.02 0.02) = 0.001% QD2 LEU 37 - QD TYR 77 13.82 +/- 1.40 1.208% * 0.0492% (0.34 1.00 0.02 0.02) = 0.001% Distance limit 3.46 A violated in 0 structures by 0.20 A, kept. Peak 182 (4.01, 6.84, 118.79 ppm): 3 chemical-shift based assignments, quality = 0.978, support = 1.68, residual support = 23.0: HA1 GLY 53 - QE TYR 77 4.58 +/- 0.94 98.099% * 98.0553% (0.98 1.68 23.04) = 99.979% kept HA VAL 97 - QE TYR 77 23.90 +/- 6.05 1.494% * 1.1266% (0.94 0.02 0.02) = 0.017% HA VAL 114 - QE TYR 77 47.02 +/-15.64 0.407% * 0.8181% (0.69 0.02 0.02) = 0.003% Distance limit 5.17 A violated in 0 structures by 0.16 A, kept. Peak 183 (3.79, 6.84, 118.79 ppm): 2 chemical-shift based assignments, quality = 0.249, support = 1.68, residual support = 23.0: HA2 GLY 53 - QE TYR 77 4.00 +/- 1.04 98.604% * 96.3176% (0.25 1.68 23.04) = 99.946% kept HA2 GLY 108 - QE TYR 77 34.69 +/-12.40 1.396% * 3.6824% (0.80 0.02 0.02) = 0.054% Distance limit 5.23 A violated in 0 structures by 0.06 A, kept. Peak 184 (3.34, 6.84, 118.79 ppm): 3 chemical-shift based assignments, quality = 0.586, support = 3.83, residual support = 58.7: HA ARG+ 74 - QE TYR 77 4.83 +/- 0.60 27.292% * 61.2254% (0.87 3.69 52.22) = 54.163% kept QB TYR 77 - QE TYR 77 4.03 +/- 0.02 44.081% * 19.6763% (0.28 3.70 75.27) = 28.115% kept HD2 ARG+ 74 - QE TYR 77 4.83 +/- 0.77 28.627% * 19.0984% (0.22 4.48 52.22) = 17.722% kept Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 185 (3.12, 6.84, 118.79 ppm): 2 chemical-shift based assignments, quality = 0.989, support = 3.69, residual support = 10.2: HA VAL 73 - QE TYR 77 4.10 +/- 1.28 96.198% * 99.8137% (0.99 3.69 10.16) = 99.993% kept HB2 PHE 16 - QE TYR 77 15.80 +/- 2.17 3.802% * 0.1863% (0.34 0.02 0.02) = 0.007% Distance limit 4.43 A violated in 2 structures by 0.36 A, kept. Peak 186 (3.01, 6.84, 118.79 ppm): 5 chemical-shift based assignments, quality = 0.607, support = 3.75, residual support = 14.4: T HE2 LYS+ 58 - QE TYR 77 5.37 +/- 1.46 27.742% * 68.9054% (0.83 10.00 4.07 19.89) = 50.601% kept T HB2 ASP- 52 - QE TYR 77 3.05 +/- 0.87 60.249% * 30.9612% (0.37 10.00 3.42 8.80) = 49.377% kept HB2 TYR 100 - QE TYR 77 23.66 +/- 8.42 10.643% * 0.0740% (0.89 1.00 0.02 0.02) = 0.021% HD3 ARG+ 47 - QE TYR 77 16.60 +/- 1.29 0.567% * 0.0467% (0.56 1.00 0.02 0.02) = 0.001% HE3 LYS+ 32 - QE TYR 77 14.44 +/- 2.13 0.799% * 0.0127% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.03 A, kept. Peak 187 (2.71, 6.84, 118.79 ppm): 3 chemical-shift based assignments, quality = 0.963, support = 3.13, residual support = 18.4: HB3 PHE 51 - QE TYR 77 5.09 +/- 1.35 95.072% * 99.0743% (0.96 3.13 18.43) = 99.974% kept HB2 ASP- 93 - QE TYR 77 21.20 +/- 5.35 3.094% * 0.6061% (0.92 0.02 0.02) = 0.020% HB2 ASP- 44 - QE TYR 77 21.34 +/- 1.36 1.834% * 0.3196% (0.49 0.02 0.02) = 0.006% Distance limit 4.28 A violated in 10 structures by 1.14 A, kept. Peak 188 (1.93, 6.84, 118.79 ppm): 7 chemical-shift based assignments, quality = 0.8, support = 0.67, residual support = 0.583: HB3 GLN 56 - QE TYR 77 6.27 +/- 1.32 40.150% * 34.3725% (0.69 0.75 0.84) = 48.251% kept HB2 LEU 71 - QE TYR 77 6.91 +/- 1.50 32.658% * 38.1993% (0.89 0.64 0.41) = 43.617% kept HB3 GLU- 19 - QE TYR 77 13.11 +/- 2.48 8.682% * 25.8072% (1.00 0.39 0.02) = 7.834% kept QB GLU- 94 - QE TYR 77 19.84 +/- 6.05 6.391% * 0.5987% (0.45 0.02 0.02) = 0.134% kept HB2 LYS+ 66 - QE TYR 77 10.73 +/- 1.52 7.456% * 0.4555% (0.34 0.02 0.02) = 0.119% kept HB2 MET 46 - QE TYR 77 17.31 +/- 1.59 2.121% * 0.3330% (0.25 0.02 0.02) = 0.025% HB3 LYS+ 33 - QE TYR 77 15.57 +/- 1.71 2.543% * 0.2339% (0.17 0.02 0.02) = 0.021% Distance limit 4.48 A violated in 3 structures by 0.83 A, kept. Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 189 (1.59, 6.84, 118.79 ppm): 11 chemical-shift based assignments, quality = 0.832, support = 3.23, residual support = 19.5: T QD LYS+ 58 - QE TYR 77 3.64 +/- 1.04 47.830% * 76.5521% (0.83 10.00 3.31 19.89) = 92.168% kept HB3 LYS+ 58 - QE TYR 77 5.31 +/- 1.46 23.560% * 9.8633% (0.82 1.00 2.63 19.89) = 5.850% kept QG2 THR 10 - QE TYR 77 9.21 +/- 1.20 8.125% * 4.9409% (0.76 1.00 1.41 0.59) = 1.011% kept HB2 LEU 57 - QE TYR 77 8.73 +/- 0.96 4.968% * 6.8599% (0.96 1.00 1.55 0.02) = 0.858% kept HB3 GLN 49 - QE TYR 77 9.60 +/- 1.52 4.808% * 0.6937% (0.89 1.00 0.17 0.02) = 0.084% T HG2 ARG+ 47 - QE TYR 77 15.28 +/- 1.39 0.932% * 0.7950% (0.87 10.00 0.02 0.02) = 0.019% QD LYS+ 66 - QE TYR 77 10.96 +/- 1.39 2.260% * 0.0795% (0.87 1.00 0.02 0.02) = 0.005% HG3 LYS+ 34 - QE TYR 77 13.88 +/- 1.97 1.794% * 0.0593% (0.65 1.00 0.02 0.02) = 0.003% QD LYS+ 69 - QE TYR 77 8.81 +/- 1.27 4.622% * 0.0161% (0.17 1.00 0.02 0.02) = 0.002% HB3 LEU 37 - QE TYR 77 18.13 +/- 1.98 0.736% * 0.0556% (0.61 1.00 0.02 0.02) = 0.001% QB ARG+ 115 - QE TYR 77 43.99 +/-14.62 0.364% * 0.0846% (0.92 1.00 0.02 0.02) = 0.001% Distance limit 4.22 A violated in 0 structures by 0.03 A, kept. Peak 190 (1.38, 6.84, 118.79 ppm): 8 chemical-shift based assignments, quality = 0.647, support = 5.74, residual support = 51.8: T HB2 ARG+ 74 - QE TYR 77 2.78 +/- 0.52 75.153% * 89.4263% (0.65 10.00 5.78 52.22) = 99.083% kept QG2 THR 10 - QE TYR 77 9.21 +/- 1.20 5.464% * 9.4681% (0.97 1.00 1.41 0.59) = 0.763% kept HB3 LEU 7 - QE TYR 77 7.31 +/- 1.26 12.674% * 0.7836% (0.34 1.00 0.33 18.77) = 0.146% kept HG LEU 28 - QE TYR 77 9.82 +/- 2.03 4.231% * 0.1107% (0.80 1.00 0.02 0.02) = 0.007% QB ALA 65 - QE TYR 77 11.81 +/- 1.80 1.244% * 0.0274% (0.20 1.00 0.02 0.02) = 0.001% HG3 ARG+ 47 - QE TYR 77 15.39 +/- 1.51 0.721% * 0.0242% (0.17 1.00 0.02 0.02) = 0.000% QG LYS+ 119 - QE TYR 77 53.32 +/-16.13 0.101% * 0.1355% (0.98 1.00 0.02 0.02) = 0.000% QG LYS+ 109 - QE TYR 77 32.28 +/-11.65 0.413% * 0.0242% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 191 (0.89, 6.84, 118.79 ppm): 8 chemical-shift based assignments, quality = 0.365, support = 1.59, residual support = 9.75: QD1 LEU 50 - QE TYR 77 4.67 +/- 1.40 38.208% * 43.3005% (0.37 1.71 6.72) = 52.692% kept QG1 VAL 73 - QE TYR 77 4.76 +/- 1.23 33.133% * 29.0377% (0.22 1.93 10.16) = 30.642% kept QD1 LEU 7 - QE TYR 77 5.85 +/- 1.22 21.402% * 24.2446% (0.61 0.59 18.77) = 16.526% kept QG2 VAL 38 - QE TYR 77 12.66 +/- 1.39 1.864% * 1.2798% (0.94 0.02 0.02) = 0.076% QG1 VAL 114 - QE TYR 77 39.35 +/-12.93 0.489% * 1.3261% (0.98 0.02 0.02) = 0.021% QG1 VAL 97 - QE TYR 77 19.08 +/- 5.41 2.019% * 0.3012% (0.22 0.02 0.02) = 0.019% QG1 VAL 39 - QE TYR 77 13.51 +/- 1.53 1.789% * 0.3012% (0.22 0.02 0.02) = 0.017% QD2 LEU 37 - QE TYR 77 15.03 +/- 1.79 1.096% * 0.2088% (0.15 0.02 0.02) = 0.007% Distance limit 3.74 A violated in 1 structures by 0.32 A, kept. Peak 192 (0.75, 6.84, 118.79 ppm): 3 chemical-shift based assignments, quality = 0.821, support = 0.02, residual support = 0.02: QD1 LEU 61 - QE TYR 77 10.40 +/- 2.93 35.129% * 42.0856% (1.00 0.02 0.02) = 44.184% kept QD2 LEU 35 - QE TYR 77 9.79 +/- 1.61 35.684% * 27.2860% (0.65 0.02 0.02) = 29.099% kept QG2 ILE 48 - QE TYR 77 10.20 +/- 1.30 29.188% * 30.6284% (0.72 0.02 0.02) = 26.717% kept Distance limit 4.58 A violated in 16 structures by 3.11 A, eliminated. Peak unassigned. Peak 193 (0.38, 6.84, 118.79 ppm): 1 chemical-shift based assignment, quality = 0.685, support = 6.6, residual support = 52.2: T HB3 ARG+ 74 - QE TYR 77 2.94 +/- 0.71 100.000% *100.0000% (0.69 10.00 6.60 52.22) = 100.000% kept Distance limit 4.13 A violated in 0 structures by 0.03 A, kept. Peak 195 (2.71, 6.94, 131.08 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 5.44, residual support = 18.4: HB3 PHE 51 - QD TYR 77 4.45 +/- 0.99 96.313% * 99.4311% (0.95 5.44 18.43) = 99.988% kept HB2 ASP- 93 - QD TYR 77 20.29 +/- 4.74 2.269% * 0.3656% (0.95 0.02 0.02) = 0.009% HB2 ASP- 44 - QD TYR 77 20.07 +/- 0.99 1.418% * 0.2033% (0.53 0.02 0.02) = 0.003% Distance limit 4.85 A violated in 0 structures by 0.20 A, kept. Peak 196 (3.33, 6.99, 117.72 ppm): 4 chemical-shift based assignments, quality = 0.294, support = 4.91, residual support = 95.3: O T HB2 HIS 80 - HD2 HIS 80 3.33 +/- 0.34 93.808% * 93.1027% (0.29 10.0 10.00 4.92 95.63) = 99.683% kept QB TYR 77 - HD2 HIS 80 10.26 +/- 1.24 4.269% * 6.3941% (0.82 1.0 1.00 0.49 0.02) = 0.312% kept HA ARG+ 74 - HD2 HIS 80 16.57 +/- 1.72 0.985% * 0.2617% (0.82 1.0 1.00 0.02 0.02) = 0.003% HD2 ARG+ 74 - HD2 HIS 80 17.91 +/- 2.10 0.939% * 0.2415% (0.76 1.0 1.00 0.02 0.02) = 0.003% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 197 (2.84, 7.29, 137.88 ppm): 1 chemical-shift based assignment, quality = 0.337, support = 2.97, residual support = 10.7: HB3 ASN 12 - HE1 HIS 80 6.81 +/- 3.12 100.000% *100.0000% (0.34 2.97 10.65) = 100.000% kept Distance limit 4.96 A violated in 9 structures by 2.14 A, kept. Peak 198 (2.62, 6.99, 117.72 ppm): 10 chemical-shift based assignments, quality = 0.389, support = 4.67, residual support = 95.6: O T HB3 HIS 80 - HD2 HIS 80 3.03 +/- 0.42 89.533% * 98.6948% (0.39 10.0 10.00 4.68 95.63) = 99.986% kept HB3 ASP- 93 - HD2 HIS 80 16.19 +/- 5.17 3.914% * 0.0819% (0.32 1.0 1.00 0.02 0.02) = 0.004% QB ASN 29 - HD2 HIS 80 15.97 +/- 1.46 0.883% * 0.2216% (0.87 1.0 1.00 0.02 0.02) = 0.002% HB3 ASP- 6 - HD2 HIS 80 16.95 +/- 1.88 0.879% * 0.2082% (0.82 1.0 1.00 0.02 0.02) = 0.002% QE LYS+ 99 - HD2 HIS 80 19.30 +/- 5.31 0.704% * 0.2153% (0.85 1.0 1.00 0.02 0.02) = 0.002% HE2 LYS+ 32 - HD2 HIS 80 14.77 +/- 2.17 1.217% * 0.1169% (0.46 1.0 1.00 0.02 0.02) = 0.002% HB3 ASP- 75 - HD2 HIS 80 18.44 +/- 1.62 0.685% * 0.1456% (0.57 1.0 1.00 0.02 0.02) = 0.001% HB3 ASP- 70 - HD2 HIS 80 18.46 +/- 2.11 0.521% * 0.1359% (0.54 1.0 1.00 0.02 0.02) = 0.001% HB3 TYR 5 - HD2 HIS 80 15.19 +/- 1.54 1.291% * 0.0534% (0.21 1.0 1.00 0.02 0.02) = 0.001% QB MET 102 - HD2 HIS 80 22.08 +/- 5.33 0.373% * 0.1263% (0.50 1.0 1.00 0.02 0.02) = 0.001% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 199 (2.27, 6.99, 117.72 ppm): 4 chemical-shift based assignments, quality = 0.848, support = 5.66, residual support = 93.1: T HB2 GLN 49 - HD2 HIS 80 3.86 +/- 0.87 78.637% * 99.6800% (0.85 10.00 5.66 93.09) = 99.971% kept HB VAL 84 - HD2 HIS 80 10.12 +/- 2.20 11.362% * 0.1073% (0.91 1.00 0.02 0.02) = 0.016% HG2 GLU- 19 - HD2 HIS 80 15.35 +/- 2.98 7.178% * 0.1026% (0.87 1.00 0.02 0.02) = 0.009% HB3 TYR 22 - HD2 HIS 80 13.89 +/- 1.39 2.823% * 0.1102% (0.94 1.00 0.02 0.02) = 0.004% Distance limit 4.42 A violated in 0 structures by 0.18 A, kept. Peak 200 (1.63, 6.99, 117.72 ppm): 13 chemical-shift based assignments, quality = 0.615, support = 5.44, residual support = 40.9: QG2 THR 10 - HD2 HIS 80 5.13 +/- 1.54 38.266% * 92.2638% (0.61 5.50 41.31) = 99.014% kept HB2 ARG+ 47 - HD2 HIS 80 5.77 +/- 2.20 35.746% * 0.4779% (0.87 0.02 0.02) = 0.479% kept HB3 LYS+ 58 - HD2 HIS 80 11.59 +/- 1.33 3.032% * 4.0864% (0.92 0.16 0.02) = 0.347% kept HG2 LYS+ 34 - HD2 HIS 80 14.63 +/- 3.44 2.226% * 0.5166% (0.94 0.02 0.02) = 0.032% HB3 LEU 37 - HD2 HIS 80 14.67 +/- 4.18 8.332% * 0.1153% (0.21 0.02 0.02) = 0.027% HD3 LYS+ 34 - HD2 HIS 80 14.45 +/- 2.41 1.674% * 0.5166% (0.94 0.02 0.02) = 0.024% HB VAL 73 - HD2 HIS 80 14.40 +/- 1.89 1.641% * 0.4779% (0.87 0.02 0.02) = 0.022% QD LYS+ 92 - HD2 HIS 80 15.07 +/- 3.85 1.863% * 0.4146% (0.76 0.02 0.02) = 0.022% HB2 LEU 7 - HD2 HIS 80 11.16 +/- 1.67 3.876% * 0.1943% (0.36 0.02 0.02) = 0.021% HG LEU 7 - HD2 HIS 80 12.23 +/- 2.10 3.176% * 0.1153% (0.21 0.02 0.02) = 0.010% QD LYS+ 120 - HD2 HIS 80 60.75 +/-15.15 0.044% * 0.3957% (0.72 0.02 0.02) = 0.000% QD LYS+ 119 - HD2 HIS 80 57.91 +/-14.93 0.044% * 0.3349% (0.61 0.02 0.02) = 0.000% QB LYS+ 118 - HD2 HIS 80 53.40 +/-14.18 0.081% * 0.0907% (0.17 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.10 A, kept. Peak 201 (0.70, 6.99, 117.72 ppm): 6 chemical-shift based assignments, quality = 0.879, support = 2.52, residual support = 16.0: QD1 ILE 79 - HD2 HIS 80 7.96 +/- 1.40 15.322% * 65.0042% (0.89 4.00 32.67) = 47.501% kept QG1 VAL 82 - HD2 HIS 80 6.16 +/- 1.29 28.275% * 24.5448% (0.85 1.59 1.30) = 33.098% kept QD1 LEU 57 - HD2 HIS 80 4.41 +/- 1.51 52.351% * 7.6536% (0.89 0.47 0.37) = 19.109% kept QG2 VAL 73 - HD2 HIS 80 11.78 +/- 2.21 2.619% * 2.1645% (0.91 0.13 0.02) = 0.270% kept QG2 VAL 4 - HD2 HIS 80 17.21 +/- 1.42 0.732% * 0.3249% (0.89 0.02 0.02) = 0.011% QG1 VAL 4 - HD2 HIS 80 17.16 +/- 1.40 0.701% * 0.3080% (0.85 0.02 0.02) = 0.010% Distance limit 3.27 A violated in 0 structures by 0.45 A, kept. Peak 202 (4.82, 6.99, 117.72 ppm): 4 chemical-shift based assignments, quality = 0.454, support = 2.75, residual support = 45.4: HA THR 10 - HD2 HIS 80 7.17 +/- 1.69 23.186% * 30.9146% (0.39 2.90 41.31) = 28.884% kept HA GLN 49 - HD2 HIS 80 6.23 +/- 1.03 29.252% * 21.9120% (0.42 1.89 93.09) = 25.830% kept HA ASN 12 - HD2 HIS 80 7.50 +/- 2.15 24.546% * 24.8624% (0.82 1.11 10.65) = 24.592% kept HA ILE 79 - HD2 HIS 80 6.64 +/- 1.05 23.016% * 22.3110% (0.15 5.58 32.67) = 20.693% kept Distance limit 4.89 A violated in 0 structures by 0.18 A, kept. Peak 203 (5.64, 6.99, 117.72 ppm): 1 chemical-shift based assignment, quality = 0.927, support = 5.32, residual support = 95.6: HA HIS 80 - HD2 HIS 80 4.48 +/- 0.47 100.000% *100.0000% (0.93 5.32 95.63) = 100.000% kept Distance limit 4.70 A violated in 0 structures by 0.09 A, kept. Peak 204 (3.10, 7.29, 137.88 ppm): 2 chemical-shift based assignments, quality = 0.238, support = 2.63, residual support = 9.3: HB2 ASN 12 - HE1 HIS 80 6.47 +/- 3.16 74.637% * 69.9879% (0.18 2.96 10.65) = 87.281% kept HA VAL 73 - HE1 HIS 80 14.72 +/- 2.87 25.363% * 30.0121% (0.65 0.35 0.02) = 12.719% kept Distance limit 5.00 A violated in 7 structures by 1.30 A, kept. Peak 205 (0.70, 7.29, 137.88 ppm): 6 chemical-shift based assignments, quality = 0.819, support = 1.67, residual support = 6.75: QG1 VAL 82 - HE1 HIS 80 4.52 +/- 2.32 60.040% * 26.6369% (0.80 1.58 1.30) = 66.677% kept QD1 ILE 79 - HE1 HIS 80 8.93 +/- 1.12 8.501% * 50.2934% (0.85 2.83 32.67) = 17.826% kept QD1 LEU 57 - HE1 HIS 80 6.77 +/- 1.69 27.006% * 12.8033% (0.85 0.72 0.37) = 14.416% kept QG2 VAL 73 - HE1 HIS 80 13.08 +/- 2.77 2.642% * 9.5742% (0.87 0.53 0.02) = 1.054% kept QG1 VAL 4 - HE1 HIS 80 17.83 +/- 1.61 0.971% * 0.3369% (0.80 0.02 0.02) = 0.014% QG2 VAL 4 - HE1 HIS 80 17.88 +/- 1.58 0.840% * 0.3553% (0.85 0.02 0.02) = 0.012% Distance limit 4.35 A violated in 0 structures by 0.12 A, kept. Peak 206 (1.07, 7.29, 137.88 ppm): 4 chemical-shift based assignments, quality = 0.585, support = 4.12, residual support = 44.4: QB ALA 81 - HE1 HIS 80 5.99 +/- 0.90 35.985% * 50.1690% (0.85 1.00 2.61 52.80) = 53.175% kept QG2 THR 10 - HE1 HIS 80 5.32 +/- 1.05 44.565% * 29.6646% (0.19 1.00 6.82 41.31) = 38.939% kept HB3 LEU 50 - HE1 HIS 80 11.13 +/- 2.35 15.080% * 16.7689% (0.75 1.00 0.99 2.85) = 7.448% kept T QD2 LEU 71 - HE1 HIS 80 13.87 +/- 2.86 4.370% * 3.3975% (0.75 10.00 0.02 0.02) = 0.437% kept Distance limit 4.70 A violated in 0 structures by 0.13 A, kept. Peak 207 (4.58, 7.29, 137.88 ppm): 3 chemical-shift based assignments, quality = 0.178, support = 1.66, residual support = 41.2: HB THR 10 - HE1 HIS 80 6.21 +/- 1.86 95.928% * 90.4402% (0.18 1.66 41.31) = 99.776% kept HA ASP- 105 - HE1 HIS 80 29.14 +/- 6.20 3.086% * 4.7799% (0.78 0.02 0.02) = 0.170% kept HA ASP- 112 - HE1 HIS 80 43.87 +/-12.34 0.986% * 4.7799% (0.78 0.02 0.02) = 0.054% Distance limit 3.96 A violated in 14 structures by 2.39 A, kept. Peak 208 (4.83, 7.29, 137.88 ppm): 5 chemical-shift based assignments, quality = 0.78, support = 4.83, residual support = 21.2: HA ASN 12 - HE1 HIS 80 5.10 +/- 3.46 42.281% * 52.0906% (0.89 5.17 10.65) = 68.054% kept HA THR 10 - HE1 HIS 80 6.31 +/- 1.84 26.242% * 30.1653% (0.62 4.35 41.31) = 24.460% kept HA ILE 79 - HE1 HIS 80 8.34 +/- 1.21 12.378% * 13.4597% (0.31 3.91 32.67) = 5.148% kept HA GLN 49 - HE1 HIS 80 8.12 +/- 1.83 17.817% * 4.2443% (0.20 1.89 93.09) = 2.337% kept HA ASP- 54 - HE1 HIS 80 15.59 +/- 2.39 1.283% * 0.0400% (0.18 0.02 0.02) = 0.002% Distance limit 3.83 A violated in 0 structures by 0.20 A, kept. Peak 209 (5.13, 7.29, 137.88 ppm): 4 chemical-shift based assignments, quality = 0.59, support = 4.16, residual support = 12.8: HA THR 11 - HE1 HIS 80 5.65 +/- 2.28 52.795% * 84.9212% (0.58 4.42 12.28) = 93.518% kept HA PHE 51 - HE1 HIS 80 10.83 +/- 2.82 20.317% * 12.1977% (0.85 0.43 25.92) = 5.169% kept HA MET 46 - HE1 HIS 80 8.02 +/- 2.18 23.563% * 2.6367% (0.31 0.26 0.02) = 1.296% kept HA LEU 7 - HE1 HIS 80 13.34 +/- 1.58 3.324% * 0.2444% (0.37 0.02 0.02) = 0.017% Distance limit 4.02 A violated in 2 structures by 0.65 A, kept. Peak 210 (5.65, 7.29, 137.88 ppm): 1 chemical-shift based assignment, quality = 0.685, support = 3.67, residual support = 95.6: HA HIS 80 - HE1 HIS 80 5.07 +/- 0.57 100.000% *100.0000% (0.69 3.67 95.63) = 100.000% kept Distance limit 5.04 A violated in 1 structures by 0.24 A, kept. Peak 211 (7.00, 7.29, 137.88 ppm): 2 chemical-shift based assignments, quality = 0.798, support = 3.47, residual support = 94.4: O T HD2 HIS 80 - HE1 HIS 80 4.26 +/- 0.00 70.425% * 95.8646% (0.80 10.0 10.00 3.51 95.63) = 98.221% kept QE PHE 51 - HE1 HIS 80 6.20 +/- 1.08 29.575% * 4.1354% (0.47 1.0 1.00 1.47 25.92) = 1.779% kept Distance limit 4.11 A violated in 0 structures by 0.07 A, kept. Peak 212 (7.45, 7.29, 137.88 ppm): 2 chemical-shift based assignments, quality = 0.368, support = 0.186, residual support = 93.0: HE21 GLN 49 - HE1 HIS 80 5.77 +/- 2.40 99.182% * 92.5498% (0.37 0.19 93.09) = 99.934% kept HZ2 TRP 117 - HE1 HIS 80 58.47 +/-16.46 0.818% * 7.4502% (0.28 0.02 0.02) = 0.066% Distance limit 3.63 A violated in 9 structures by 2.21 A, kept. Peak 213 (8.07, 7.18, 131.93 ppm): 7 chemical-shift based assignments, quality = 0.566, support = 4.09, residual support = 54.2: HN PHE 91 - QD PHE 91 2.91 +/- 0.44 96.854% * 97.1161% (0.57 4.09 54.19) = 99.983% kept HN LEU 35 - QD PHE 91 15.96 +/- 3.73 1.416% * 0.4085% (0.49 0.02 0.02) = 0.006% HN ASP- 54 - QD PHE 91 18.38 +/- 4.17 0.645% * 0.7938% (0.95 0.02 0.02) = 0.005% HN ASP- 30 - QD PHE 91 20.73 +/- 3.51 0.411% * 0.8099% (0.97 0.02 0.02) = 0.004% HN LEU 71 - QD PHE 91 21.82 +/- 4.04 0.407% * 0.3762% (0.45 0.02 0.02) = 0.002% HN THR 106 - QD PHE 91 25.91 +/- 5.48 0.210% * 0.2092% (0.25 0.02 0.02) = 0.000% HN VAL 114 - QD PHE 91 42.78 +/-10.29 0.057% * 0.2862% (0.34 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 214 (4.54, 7.28, 131.79 ppm): 8 chemical-shift based assignments, quality = 0.938, support = 3.95, residual support = 50.5: HA PHE 91 - QE PHE 91 4.66 +/- 0.37 46.620% * 73.8916% (0.95 1.00 4.23 54.19) = 93.147% kept T HA TYR 100 - QE PHE 91 16.95 +/- 4.36 10.187% * 15.6708% (0.92 10.00 0.09 0.02) = 4.317% kept HB THR 10 - QE PHE 91 10.56 +/- 3.01 11.940% * 5.6316% (0.69 1.00 0.44 0.84) = 1.818% kept T HA SER 45 - QE PHE 91 12.40 +/- 2.21 4.487% * 3.4124% (0.92 10.00 0.02 0.02) = 0.414% kept HB THR 11 - QE PHE 91 8.85 +/- 2.50 18.668% * 0.4540% (0.18 1.00 0.14 0.02) = 0.229% kept HA LYS+ 20 - QE PHE 91 15.63 +/- 4.26 4.021% * 0.3315% (0.90 1.00 0.02 0.02) = 0.036% HA THR 41 - QE PHE 91 15.77 +/- 4.59 3.514% * 0.3688% (1.00 1.00 0.02 0.02) = 0.035% HA PRO 23 - QE PHE 91 21.92 +/- 3.64 0.562% * 0.2391% (0.65 1.00 0.02 0.02) = 0.004% Distance limit 4.61 A violated in 0 structures by 0.06 A, kept. Peak 215 (4.54, 7.18, 131.93 ppm): 8 chemical-shift based assignments, quality = 0.944, support = 5.11, residual support = 53.9: HA PHE 91 - QD PHE 91 2.36 +/- 0.43 81.061% * 86.3448% (0.95 5.14 54.19) = 99.387% kept HB THR 10 - QD PHE 91 11.16 +/- 2.88 3.401% * 12.0332% (0.69 0.99 0.84) = 0.581% kept HA TYR 100 - QD PHE 91 16.10 +/- 3.45 2.035% * 0.3281% (0.92 0.02 0.02) = 0.009% HB THR 11 - QD PHE 91 9.43 +/- 2.52 10.621% * 0.0623% (0.18 0.02 0.02) = 0.009% HA LYS+ 20 - QD PHE 91 16.00 +/- 4.49 1.087% * 0.3188% (0.90 0.02 0.02) = 0.005% HA SER 45 - QD PHE 91 12.54 +/- 2.16 0.974% * 0.3281% (0.92 0.02 0.02) = 0.005% HA THR 41 - QD PHE 91 15.84 +/- 4.79 0.677% * 0.3547% (1.00 0.02 0.02) = 0.003% HA PRO 23 - QD PHE 91 22.23 +/- 3.31 0.145% * 0.2300% (0.65 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 216 (3.08, 7.18, 131.93 ppm): 5 chemical-shift based assignments, quality = 0.726, support = 4.8, residual support = 54.2: O HB2 PHE 91 - QD PHE 91 2.68 +/- 0.14 89.736% * 99.7098% (0.73 10.0 4.80 54.19) = 99.988% kept HB2 ASN 12 - QD PHE 91 8.25 +/- 1.81 4.818% * 0.1231% (0.90 1.0 0.02 0.02) = 0.007% HD2 ARG+ 47 - QD PHE 91 10.72 +/- 3.10 4.165% * 0.0943% (0.69 1.0 0.02 0.02) = 0.004% HE2 LYS+ 34 - QD PHE 91 17.33 +/- 4.57 1.116% * 0.0515% (0.38 1.0 0.02 0.02) = 0.001% HB2 TYR 107 - QD PHE 91 28.09 +/- 6.22 0.165% * 0.0212% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 217 (2.99, 7.18, 131.93 ppm): 5 chemical-shift based assignments, quality = 0.606, support = 4.78, residual support = 54.2: O HB3 PHE 91 - QD PHE 91 2.46 +/- 0.14 93.844% * 99.4463% (0.61 10.0 4.78 54.19) = 99.991% kept HD3 ARG+ 47 - QD PHE 91 10.82 +/- 2.60 3.894% * 0.1470% (0.90 1.0 0.02 0.02) = 0.006% HB2 TYR 100 - QD PHE 91 16.71 +/- 3.50 1.529% * 0.0928% (0.57 1.0 0.02 0.02) = 0.002% HE3 LYS+ 32 - QD PHE 91 17.75 +/- 3.62 0.403% * 0.1514% (0.92 1.0 0.02 0.02) = 0.001% HB2 ASP- 52 - QD PHE 91 19.37 +/- 4.04 0.330% * 0.1625% (0.99 1.0 0.02 0.02) = 0.001% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 219 (3.08, 7.28, 131.79 ppm): 5 chemical-shift based assignments, quality = 0.726, support = 3.6, residual support = 53.0: HB2 PHE 91 - QE PHE 91 4.53 +/- 0.04 58.931% * 91.8895% (0.73 3.68 54.19) = 97.713% kept HD2 ARG+ 47 - QE PHE 91 10.52 +/- 3.35 15.868% * 7.1298% (0.69 0.30 0.02) = 2.041% kept HB2 ASN 12 - QE PHE 91 7.82 +/- 1.87 20.081% * 0.6166% (0.90 0.02 0.02) = 0.223% kept HE2 LYS+ 34 - QE PHE 91 17.08 +/- 4.38 4.395% * 0.2580% (0.38 0.02 0.02) = 0.020% HB2 TYR 107 - QE PHE 91 28.41 +/- 6.88 0.725% * 0.1061% (0.15 0.02 0.02) = 0.001% Distance limit 4.46 A violated in 0 structures by 0.03 A, kept. Peak 220 (3.00, 7.28, 131.79 ppm): 6 chemical-shift based assignments, quality = 0.403, support = 3.81, residual support = 51.6: HB3 PHE 91 - QE PHE 91 4.47 +/- 0.04 68.575% * 78.3735% (0.38 3.99 54.19) = 95.149% kept HD3 ARG+ 47 - QE PHE 91 10.64 +/- 2.89 14.387% * 15.7726% (1.00 0.30 0.02) = 4.017% kept HB2 TYR 100 - QE PHE 91 17.46 +/- 4.44 11.268% * 3.8501% (0.80 0.09 0.02) = 0.768% kept HB2 ASP- 52 - QE PHE 91 19.11 +/- 4.45 1.773% * 1.0104% (0.97 0.02 0.02) = 0.032% HE3 LYS+ 32 - QE PHE 91 17.59 +/- 3.84 1.843% * 0.7603% (0.73 0.02 0.02) = 0.025% HE2 LYS+ 58 - QE PHE 91 18.69 +/- 5.12 2.155% * 0.2331% (0.22 0.02 0.02) = 0.009% Distance limit 4.49 A violated in 0 structures by 0.01 A, kept. Peak 221 (2.57, 7.28, 131.79 ppm): 7 chemical-shift based assignments, quality = 0.586, support = 2.28, residual support = 6.38: QG MET 18 - QE PHE 91 10.55 +/- 3.62 21.665% * 65.5033% (0.95 1.59 2.95) = 49.976% kept HB2 ASP- 90 - QE PHE 91 4.88 +/- 1.37 46.030% * 29.7953% (0.22 3.08 10.15) = 48.298% kept HB3 ASP- 93 - QE PHE 91 10.23 +/- 1.94 11.255% * 2.4474% (0.38 0.15 0.02) = 0.970% kept HB3 HIS 80 - QE PHE 91 10.86 +/- 3.90 16.420% * 1.1868% (0.31 0.09 0.02) = 0.686% kept HB3 ASP- 44 - QE PHE 91 15.11 +/- 2.79 3.471% * 0.4575% (0.53 0.02 0.02) = 0.056% HB3 TYR 5 - QE PHE 91 19.61 +/- 3.38 0.725% * 0.4575% (0.53 0.02 0.02) = 0.012% HB3 ASP- 75 - QE PHE 91 22.21 +/- 3.22 0.435% * 0.1523% (0.18 0.02 0.02) = 0.002% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 222 (2.04, 7.28, 131.79 ppm): 11 chemical-shift based assignments, quality = 0.724, support = 1.17, residual support = 1.91: QB MET 18 - QE PHE 91 10.63 +/- 3.19 17.908% * 56.5160% (0.65 1.65 2.95) = 64.227% kept HG3 GLN 49 - QE PHE 91 11.93 +/- 4.79 18.383% * 18.2916% (0.98 0.35 0.02) = 21.339% kept QG MET 96 - QE PHE 91 12.57 +/- 2.39 10.207% * 11.8925% (0.87 0.26 0.02) = 7.704% kept HB ILE 79 - QE PHE 91 13.18 +/- 3.76 10.067% * 7.1920% (0.49 0.28 0.15) = 4.595% kept HB2 GLN 56 - QE PHE 91 17.56 +/- 5.11 4.851% * 3.0716% (0.45 0.13 0.02) = 0.946% kept QB LYS+ 99 - QE PHE 91 14.53 +/- 3.41 10.911% * 0.5143% (0.49 0.02 0.02) = 0.356% kept HB VAL 97 - QE PHE 91 14.97 +/- 2.99 6.556% * 0.8461% (0.80 0.02 0.02) = 0.352% kept HB VAL 38 - QE PHE 91 15.64 +/- 5.46 9.587% * 0.4344% (0.41 0.02 0.02) = 0.264% kept HG3 GLU- 60 - QE PHE 91 15.39 +/- 5.36 7.753% * 0.2091% (0.20 0.02 0.02) = 0.103% kept HB2 LEU 31 - QE PHE 91 17.93 +/- 3.73 2.750% * 0.4344% (0.41 0.02 0.02) = 0.076% HB VAL 114 - QE PHE 91 42.94 +/-11.48 1.027% * 0.5982% (0.57 0.02 0.02) = 0.039% Distance limit 5.27 A violated in 12 structures by 2.36 A, kept. Peak 223 (1.66, 7.28, 131.79 ppm): 12 chemical-shift based assignments, quality = 0.601, support = 0.895, residual support = 3.0: QD LYS+ 92 - QE PHE 91 8.45 +/- 1.09 24.784% * 42.1650% (0.53 1.19 4.70) = 59.346% kept QG2 THR 10 - QE PHE 91 9.38 +/- 2.34 18.769% * 23.4470% (0.57 0.61 0.84) = 24.991% kept QD LYS+ 99 - QE PHE 91 14.46 +/- 3.77 11.558% * 18.9423% (0.97 0.29 0.02) = 12.433% kept HB3 LYS+ 58 - QE PHE 91 18.29 +/- 4.87 3.875% * 8.7624% (1.00 0.13 0.02) = 1.928% kept HB2 ARG+ 47 - QE PHE 91 9.99 +/- 3.33 19.707% * 0.5073% (0.38 0.02 0.02) = 0.568% kept HB2 LEU 7 - QE PHE 91 15.59 +/- 3.17 3.966% * 1.2477% (0.92 0.02 0.02) = 0.281% kept HG LEU 7 - QE PHE 91 17.23 +/- 3.03 2.760% * 1.3486% (1.00 0.02 0.02) = 0.211% kept HD3 LYS+ 34 - QE PHE 91 16.56 +/- 4.34 9.221% * 0.2367% (0.18 0.02 0.02) = 0.124% kept HG2 LYS+ 34 - QE PHE 91 17.17 +/- 3.97 4.759% * 0.3009% (0.22 0.02 0.02) = 0.081% QB LYS+ 118 - QE PHE 91 46.50 +/-11.83 0.257% * 1.3486% (1.00 0.02 0.02) = 0.020% QD LYS+ 119 - QE PHE 91 50.62 +/-12.59 0.181% * 0.9284% (0.69 0.02 0.02) = 0.010% QD LYS+ 120 - QE PHE 91 53.04 +/-12.93 0.163% * 0.7652% (0.57 0.02 0.02) = 0.007% Distance limit 5.15 A violated in 10 structures by 1.53 A, kept. Peak 224 (0.88, 7.28, 131.79 ppm): 6 chemical-shift based assignments, quality = 0.689, support = 0.02, residual support = 0.02: QG2 VAL 38 - QE PHE 91 12.67 +/- 5.04 27.049% * 23.3927% (0.84 0.02 0.02) = 39.502% kept QD1 LEU 7 - QE PHE 91 14.24 +/- 2.70 16.942% * 21.4030% (0.76 0.02 0.02) = 22.638% kept QD1 LEU 50 - QE PHE 91 13.76 +/- 3.08 22.010% * 14.7346% (0.53 0.02 0.02) = 20.247% kept QD2 LEU 37 - QE PHE 91 13.33 +/- 3.61 21.036% * 6.9834% (0.25 0.02 0.02) = 9.171% kept QG1 VAL 114 - QE PHE 91 36.23 +/- 9.58 2.828% * 27.9439% (1.00 0.02 0.02) = 4.934% kept QD1 LEU 68 - QE PHE 91 17.26 +/- 3.62 10.135% * 5.5424% (0.20 0.02 0.02) = 3.507% kept Distance limit 5.40 A violated in 17 structures by 4.36 A, eliminated. Peak unassigned. Peak 225 (0.71, 7.28, 131.79 ppm): 8 chemical-shift based assignments, quality = 0.608, support = 0.894, residual support = 1.16: QG1 VAL 82 - QE PHE 91 7.33 +/- 2.33 35.619% * 40.6711% (0.45 1.21 1.74) = 62.221% kept QD1 LEU 57 - QE PHE 91 10.94 +/- 4.65 21.566% * 27.7549% (0.90 0.41 0.25) = 25.708% kept QD1 ILE 79 - QE PHE 91 11.97 +/- 3.29 9.741% * 23.7928% (0.90 0.35 0.15) = 9.954% kept QG2 ILE 48 - QE PHE 91 11.46 +/- 2.66 8.859% * 3.2864% (0.22 0.20 0.02) = 1.251% kept QD2 LEU 35 - QE PHE 91 12.27 +/- 3.93 13.529% * 0.4182% (0.28 0.02 0.02) = 0.243% kept QG1 VAL 4 - QE PHE 91 19.38 +/- 3.36 3.596% * 1.4229% (0.95 0.02 0.02) = 0.220% kept QG2 VAL 73 - QE PHE 91 16.27 +/- 3.61 3.743% * 1.3048% (0.87 0.02 0.02) = 0.210% kept QG2 VAL 4 - QE PHE 91 19.25 +/- 3.37 3.347% * 1.3490% (0.90 0.02 0.02) = 0.194% kept Distance limit 4.77 A violated in 11 structures by 1.68 A, kept. Peak 226 (2.57, 7.18, 131.93 ppm): 7 chemical-shift based assignments, quality = 0.561, support = 2.61, residual support = 6.62: HB2 ASP- 90 - QD PHE 91 4.12 +/- 1.01 51.756% * 31.5856% (0.22 3.56 10.15) = 51.679% kept QG MET 18 - QD PHE 91 10.74 +/- 4.43 23.850% * 61.7100% (0.95 1.64 2.95) = 46.527% kept HB3 HIS 80 - QD PHE 91 11.29 +/- 3.45 12.757% * 2.3208% (0.31 0.19 0.02) = 0.936% kept HB3 ASP- 93 - QD PHE 91 8.37 +/- 1.42 7.470% * 3.4066% (0.38 0.23 0.02) = 0.805% kept HB3 ASP- 44 - QD PHE 91 15.16 +/- 3.00 3.476% * 0.4188% (0.53 0.02 0.02) = 0.046% HB3 TYR 5 - QD PHE 91 19.98 +/- 3.01 0.417% * 0.4188% (0.53 0.02 0.02) = 0.006% HB3 ASP- 75 - QD PHE 91 22.58 +/- 2.88 0.275% * 0.1394% (0.18 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 227 (0.87, 7.18, 131.93 ppm): 10 chemical-shift based assignments, quality = 0.378, support = 0.498, residual support = 0.487: QG2 ILE 9 - QD PHE 91 10.24 +/- 3.49 16.767% * 31.3710% (0.25 0.66 0.59) = 43.464% kept QD1 ILE 9 - QD PHE 91 10.31 +/- 2.75 13.679% * 33.7786% (0.34 0.52 0.59) = 38.180% kept QD1 LEU 50 - QD PHE 91 14.01 +/- 2.76 6.237% * 20.1506% (0.95 0.11 0.02) = 10.385% kept QG1 VAL 84 - QD PHE 91 9.12 +/- 2.36 22.701% * 1.0604% (0.28 0.02 0.02) = 1.989% kept QD2 LEU 37 - QD PHE 91 13.50 +/- 3.71 7.845% * 2.6199% (0.69 0.02 0.02) = 1.698% kept QG2 VAL 38 - QD PHE 91 12.76 +/- 5.21 11.158% * 1.4315% (0.38 0.02 0.02) = 1.320% kept QD1 LEU 7 - QD PHE 91 14.56 +/- 2.51 4.091% * 3.8056% (1.00 0.02 0.02) = 1.287% kept QG2 VAL 39 - QD PHE 91 11.73 +/- 5.50 13.946% * 0.8491% (0.22 0.02 0.02) = 0.979% kept QD1 LEU 68 - QD PHE 91 17.50 +/- 3.29 2.983% * 2.3133% (0.61 0.02 0.02) = 0.570% kept QG1 VAL 114 - QD PHE 91 36.11 +/- 9.05 0.592% * 2.6199% (0.69 0.02 0.02) = 0.128% kept Distance limit 5.21 A violated in 11 structures by 1.64 A, kept. Not enough total support, support cutoff is 0.78 Peak unassigned. Peak 228 (0.71, 7.18, 131.93 ppm): 8 chemical-shift based assignments, quality = 0.65, support = 0.861, residual support = 1.03: QG1 VAL 82 - QD PHE 91 7.71 +/- 1.99 33.525% * 32.6033% (0.45 1.16 1.74) = 53.657% kept QD1 LEU 57 - QD PHE 91 11.05 +/- 4.54 23.958% * 22.9695% (0.90 0.41 0.25) = 27.015% kept QD1 ILE 79 - QD PHE 91 12.39 +/- 2.85 9.283% * 39.1415% (0.90 0.70 0.15) = 17.837% kept QG2 ILE 48 - QD PHE 91 11.76 +/- 2.38 9.198% * 1.5531% (0.22 0.11 0.02) = 0.701% kept QD2 LEU 35 - QD PHE 91 12.40 +/- 3.69 14.107% * 0.3473% (0.28 0.02 0.02) = 0.241% kept QG2 VAL 73 - QD PHE 91 16.55 +/- 3.28 3.670% * 1.0835% (0.87 0.02 0.02) = 0.195% kept QG1 VAL 4 - QD PHE 91 19.68 +/- 3.08 3.206% * 1.1816% (0.95 0.02 0.02) = 0.186% kept QG2 VAL 4 - QD PHE 91 19.55 +/- 3.29 3.054% * 1.1202% (0.90 0.02 0.02) = 0.168% kept Distance limit 5.04 A violated in 10 structures by 1.64 A, kept. Peak 229 (2.04, 7.18, 131.93 ppm): 13 chemical-shift based assignments, quality = 0.856, support = 1.16, residual support = 1.92: QB MET 18 - QD PHE 91 10.89 +/- 3.69 15.627% * 53.6081% (0.87 1.59 2.95) = 64.331% kept HG3 GLN 49 - QD PHE 91 12.19 +/- 4.41 15.779% * 12.1799% (0.98 0.32 0.02) = 14.759% kept HB ILE 79 - QD PHE 91 13.68 +/- 3.33 7.550% * 19.2890% (0.73 0.68 0.15) = 11.184% kept QB LYS+ 99 - QD PHE 91 13.52 +/- 3.00 10.235% * 8.2228% (0.73 0.29 0.02) = 6.463% kept HB VAL 97 - QD PHE 91 13.49 +/- 2.66 7.343% * 3.0879% (0.97 0.08 0.02) = 1.741% kept QG MET 96 - QD PHE 91 11.17 +/- 1.89 11.476% * 0.7729% (0.99 0.02 0.02) = 0.681% kept HB2 GLN 56 - QD PHE 91 17.66 +/- 4.86 4.010% * 1.2651% (0.25 0.13 0.02) = 0.390% kept HG3 GLU- 60 - QD PHE 91 15.36 +/- 5.40 7.280% * 0.2927% (0.38 0.02 0.02) = 0.164% kept HG3 MET 46 - QD PHE 91 11.67 +/- 2.57 9.433% * 0.1736% (0.22 0.02 0.02) = 0.126% kept HB VAL 38 - QD PHE 91 15.77 +/- 5.49 6.091% * 0.1736% (0.22 0.02 0.02) = 0.081% HB2 LEU 31 - QD PHE 91 18.15 +/- 3.49 2.062% * 0.1736% (0.22 0.02 0.02) = 0.027% HB3 LYS+ 34 - QD PHE 91 17.32 +/- 3.31 2.561% * 0.1366% (0.18 0.02 0.02) = 0.027% HB VAL 114 - QD PHE 91 42.79 +/-10.82 0.552% * 0.6244% (0.80 0.02 0.02) = 0.026% Distance limit 5.40 A violated in 11 structures by 1.91 A, kept. Peak 230 (1.86, 7.18, 131.93 ppm): 11 chemical-shift based assignments, quality = 0.492, support = 1.47, residual support = 1.88: QB GLU- 89 - QD PHE 91 3.91 +/- 0.93 55.073% * 32.8201% (0.41 1.60 1.98) = 74.327% kept HB VAL 82 - QD PHE 91 9.46 +/- 2.68 13.001% * 43.7464% (0.73 1.21 1.74) = 23.388% kept HG3 PRO 17 - QD PHE 91 14.03 +/- 3.73 2.577% * 11.8852% (0.76 0.31 0.02) = 1.259% kept QB GLU- 98 - QD PHE 91 12.30 +/- 3.33 12.005% * 0.6462% (0.65 0.02 0.02) = 0.319% kept HB2 LYS+ 58 - QD PHE 91 19.05 +/- 4.69 0.867% * 6.4417% (0.99 0.13 0.02) = 0.230% kept QB GLU- 60 - QD PHE 91 13.30 +/- 4.94 5.824% * 0.9449% (0.95 0.02 0.02) = 0.226% kept HB VAL 39 - QD PHE 91 14.34 +/- 5.61 6.507% * 0.4862% (0.49 0.02 0.02) = 0.130% kept HB2 LEU 50 - QD PHE 91 15.89 +/- 3.58 1.171% * 1.1041% (0.20 0.11 0.02) = 0.053% QB LYS+ 32 - QD PHE 91 15.08 +/- 3.95 1.425% * 0.7254% (0.73 0.02 0.02) = 0.042% QB GLU- 101 - QD PHE 91 16.43 +/- 3.45 1.277% * 0.2777% (0.28 0.02 0.02) = 0.015% HB2 LYS+ 69 - QD PHE 91 24.36 +/- 3.71 0.273% * 0.9221% (0.92 0.02 0.02) = 0.010% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 231 (1.86, 7.28, 131.79 ppm): 11 chemical-shift based assignments, quality = 0.531, support = 1.21, residual support = 1.78: QB GLU- 89 - QE PHE 91 4.12 +/- 0.85 48.371% * 28.6142% (0.41 1.34 1.98) = 62.273% kept HB VAL 82 - QE PHE 91 8.95 +/- 3.09 15.859% * 44.0030% (0.73 1.16 1.74) = 31.396% kept HG3 PRO 17 - QE PHE 91 13.62 +/- 3.75 7.052% * 13.0664% (0.76 0.33 0.02) = 4.146% kept QB GLU- 98 - QE PHE 91 13.52 +/- 3.77 8.284% * 3.0921% (0.65 0.09 0.02) = 1.152% kept HB2 LYS+ 58 - QE PHE 91 18.90 +/- 5.10 1.211% * 6.6892% (0.99 0.13 0.02) = 0.365% kept QB GLU- 60 - QE PHE 91 13.29 +/- 5.03 8.154% * 0.9846% (0.95 0.02 0.02) = 0.361% kept HB VAL 39 - QE PHE 91 14.25 +/- 5.58 6.181% * 0.5066% (0.49 0.02 0.02) = 0.141% kept HB2 LEU 50 - QE PHE 91 15.60 +/- 4.11 1.828% * 1.0380% (0.20 0.10 0.02) = 0.085% QB LYS+ 32 - QE PHE 91 14.94 +/- 4.14 1.485% * 0.7558% (0.73 0.02 0.02) = 0.050% QB GLU- 101 - QE PHE 91 17.14 +/- 4.12 1.243% * 0.2894% (0.28 0.02 0.02) = 0.016% HB2 LYS+ 69 - QE PHE 91 24.15 +/- 4.17 0.332% * 0.9608% (0.92 0.02 0.02) = 0.014% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 232 (1.47, 7.18, 131.93 ppm): 7 chemical-shift based assignments, quality = 0.846, support = 0.894, residual support = 0.699: QG2 THR 10 - QD PHE 91 9.85 +/- 2.21 31.648% * 51.5959% (0.99 0.95 0.84) = 67.049% kept HG13 ILE 9 - QD PHE 91 12.14 +/- 3.28 23.093% * 21.8190% (0.38 1.06 0.59) = 20.689% kept HG12 ILE 79 - QD PHE 91 14.77 +/- 3.55 11.576% * 19.3285% (1.00 0.35 0.15) = 9.187% kept HG2 ARG+ 78 - QD PHE 91 14.46 +/- 3.10 11.704% * 5.0504% (0.49 0.19 0.02) = 2.427% kept HB3 LYS+ 58 - QD PHE 91 18.48 +/- 4.42 8.164% * 1.3706% (0.19 0.13 0.02) = 0.459% kept HB2 LYS+ 21 - QD PHE 91 19.73 +/- 4.17 4.482% * 0.6662% (0.61 0.02 0.02) = 0.123% kept QG LYS+ 33 - QD PHE 91 16.12 +/- 2.64 9.333% * 0.1695% (0.15 0.02 0.02) = 0.065% Distance limit 5.36 A violated in 14 structures by 3.20 A, kept. Peak 233 (2.26, 7.18, 131.93 ppm): 5 chemical-shift based assignments, quality = 0.91, support = 0.02, residual support = 0.02: HB VAL 84 - QD PHE 91 10.56 +/- 2.40 30.394% * 25.1890% (1.00 0.02 0.02) = 39.148% kept HB2 GLN 49 - QD PHE 91 12.28 +/- 4.00 23.829% * 24.6902% (0.98 0.02 0.02) = 30.085% kept HG2 GLU- 19 - QD PHE 91 15.86 +/- 4.51 17.745% * 20.1698% (0.80 0.02 0.02) = 18.301% kept HB3 TYR 22 - QD PHE 91 18.44 +/- 3.16 5.208% * 24.9661% (0.99 0.02 0.02) = 6.649% kept HG2 MET 46 - QD PHE 91 11.29 +/- 2.57 22.824% * 4.9849% (0.20 0.02 0.02) = 5.818% kept Distance limit 5.50 A violated in 16 structures by 2.81 A, eliminated. Peak unassigned. Peak 234 (4.20, 7.18, 131.93 ppm): 9 chemical-shift based assignments, quality = 0.834, support = 1.6, residual support = 4.67: HA LYS+ 92 - QD PHE 91 5.88 +/- 0.28 59.131% * 92.7082% (0.84 1.61 4.70) = 99.284% kept HA LYS+ 99 - QD PHE 91 14.86 +/- 3.16 14.200% * 1.1484% (0.84 0.02 0.02) = 0.295% kept HA THR 85 - QD PHE 91 11.26 +/- 2.53 12.978% * 0.9444% (0.69 0.02 0.02) = 0.222% kept HB THR 85 - QD PHE 91 12.32 +/- 2.28 8.913% * 0.6692% (0.49 0.02 0.02) = 0.108% kept HA1 GLY 76 - QD PHE 91 19.53 +/- 3.17 2.198% * 1.2691% (0.92 0.02 0.02) = 0.051% HA THR 2 - QD PHE 91 26.79 +/- 3.31 0.758% * 1.3006% (0.95 0.02 0.02) = 0.018% HB THR 2 - QD PHE 91 27.06 +/- 3.44 0.720% * 1.1484% (0.84 0.02 0.02) = 0.015% HA GLU- 3 - QD PHE 91 25.81 +/- 3.25 0.848% * 0.3428% (0.25 0.02 0.02) = 0.005% HA ALA 116 - QD PHE 91 48.19 +/-11.79 0.254% * 0.4690% (0.34 0.02 0.02) = 0.002% Distance limit 5.27 A violated in 0 structures by 0.53 A, kept. Peak 235 (4.42, 6.78, 118.33 ppm): 18 chemical-shift based assignments, quality = 0.963, support = 2.39, residual support = 51.1: HA TYR 107 - QE TYR 107 4.18 +/- 0.02 64.710% * 93.6929% (0.97 2.40 51.20) = 99.794% kept HA SER 103 - QE TYR 100 10.05 +/- 2.34 11.410% * 0.3262% (0.40 0.02 0.02) = 0.061% HA SER 103 - QE TYR 107 12.74 +/- 1.27 2.880% * 0.7935% (0.98 0.02 0.02) = 0.038% HB THR 42 - QE TYR 107 29.26 +/-11.20 1.840% * 0.7813% (0.97 0.02 0.02) = 0.024% HA GLN 56 - QE TYR 107 32.45 +/- 9.81 1.890% * 0.5561% (0.69 0.02 0.02) = 0.017% HA SER 113 - QE TYR 107 18.35 +/- 1.09 0.795% * 0.8095% (1.00 0.02 0.02) = 0.011% HA1 GLY 59 - QE TYR 107 30.93 +/- 9.17 0.853% * 0.5879% (0.73 0.02 0.02) = 0.008% HA GLN 56 - QE TYR 100 21.19 +/- 7.41 2.041% * 0.2286% (0.28 0.02 0.02) = 0.008% HA TYR 77 - QE TYR 100 22.85 +/- 9.38 4.298% * 0.1027% (0.13 0.02 0.02) = 0.007% HA1 GLY 59 - QE TYR 100 20.77 +/- 5.88 1.615% * 0.2416% (0.30 0.02 0.02) = 0.006% HB THR 42 - QE TYR 100 19.97 +/- 5.84 1.203% * 0.3212% (0.40 0.02 0.02) = 0.006% HA ASP- 30 - QE TYR 100 22.69 +/- 7.47 2.751% * 0.1249% (0.15 0.02 0.02) = 0.006% HA TYR 107 - QE TYR 100 19.76 +/- 3.36 1.008% * 0.3212% (0.40 0.02 0.02) = 0.005% HA ASP- 30 - QE TYR 107 31.67 +/-10.42 0.431% * 0.3038% (0.38 0.02 0.02) = 0.002% HA ASP- 70 - QE TYR 107 34.51 +/-11.81 0.817% * 0.1602% (0.20 0.02 0.02) = 0.002% HA TYR 77 - QE TYR 107 33.23 +/-10.50 0.455% * 0.2499% (0.31 0.02 0.02) = 0.002% HA SER 113 - QE TYR 100 34.94 +/- 5.49 0.213% * 0.3328% (0.41 0.02 0.02) = 0.001% HA ASP- 70 - QE TYR 100 25.87 +/- 7.96 0.787% * 0.0659% (0.08 0.02 0.02) = 0.001% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 236 (4.61, 7.19, 127.34 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 0.987, residual support = 7.53: HA TRP 117 - HD1 TRP 117 3.01 +/- 0.72 98.605% * 96.8483% (1.00 0.99 7.53) = 99.988% kept HA ASP- 112 - HD1 TRP 117 17.89 +/- 1.47 0.845% * 0.6693% (0.34 0.02 0.02) = 0.006% HA THR 42 - HD1 TRP 117 57.41 +/-16.95 0.316% * 1.4248% (0.73 0.02 0.02) = 0.005% HA ASP- 15 - HD1 TRP 117 56.71 +/-16.69 0.155% * 0.3883% (0.20 0.02 0.02) = 0.001% HA ASP- 105 - HD1 TRP 117 39.59 +/- 3.01 0.079% * 0.6693% (0.34 0.02 0.02) = 0.001% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 237 (3.21, 7.19, 127.34 ppm): 1 chemical-shift based assignment, quality = 0.897, support = 1.55, residual support = 7.53: O QB TRP 117 - HD1 TRP 117 2.96 +/- 0.15 100.000% *100.0000% (0.90 10.0 1.55 7.53) = 100.000% kept Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 238 (1.14, 7.35, 131.43 ppm): 9 chemical-shift based assignments, quality = 0.524, support = 1.64, residual support = 16.0: QG2 THR 14 - QE PHE 16 3.27 +/- 0.81 71.778% * 77.1763% (0.53 1.00 1.68 16.39) = 97.393% kept T QG2 THR 10 - QE PHE 16 7.63 +/- 1.30 13.387% * 6.6830% (0.38 10.00 0.02 0.02) = 1.573% kept T HG3 ARG+ 78 - QE PHE 16 10.41 +/- 2.03 4.602% * 11.2694% (0.65 10.00 0.02 0.02) = 0.912% kept HB3 LYS+ 20 - QE PHE 16 9.04 +/- 1.27 5.204% * 0.5942% (0.34 1.00 0.02 0.02) = 0.054% HB3 LEU 57 - QE PHE 16 15.94 +/- 3.42 2.002% * 0.5377% (0.31 1.00 0.02 0.02) = 0.019% QG2 THR 111 - QE PHE 16 31.39 +/-10.57 1.013% * 0.8479% (0.49 1.00 0.02 0.02) = 0.015% HB3 LEU 68 - QE PHE 16 17.94 +/- 2.18 0.693% * 1.1269% (0.65 1.00 0.02 0.02) = 0.014% QG2 THR 2 - QE PHE 16 17.52 +/- 1.47 0.688% * 0.8479% (0.49 1.00 0.02 0.02) = 0.010% HG2 ARG+ 74 - QE PHE 16 18.74 +/- 1.97 0.633% * 0.9165% (0.53 1.00 0.02 0.02) = 0.010% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peaks: selected : 220 with diagonal assignment : 22 without assignment possibility : 8 with one assignment possibility : 17 with multiple assignment possibilities : 173 with given assignment possibilities : 0 with unique volume contribution : 66 with multiple volume contributions : 124 eliminated by violation filter : 16 Peaks: selected : 220 without assignment : 27 with assignment : 193 with unique assignment : 83 with multiple assignment : 110 with reference assignment : 21 with identical reference assignment : 17 with compatible reference assignment : 4 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 172 Atoms with eliminated volume contribution > 2.5: QE TYR 5 3.0 QD PHE 16 3.0 QD TYR 77 3.0 QE TYR 77 3.0