- candid: assign gamma=0.5 ambiguity=20 support=0.02..20.0 transposed=10.0 observ able=10.0 structure=0.75 smooth=0.5 volume=0.001 rsupport=0.75 tsupport=1.0 0 quality=0.2 violation=1.5 Peak 2 (9.32, 0.59, 22.44 ppm): 2 chemical-shift based assignments, quality = 0.0706, support = 5.58, residual support = 81.6: HN ILE 29 - QD1 LEU 23 4.05 +/- 0.93 32.206% * 68.6172% (0.11 4.46 13.33) = 50.949% kept * HN LEU 23 - QD1 LEU 23 2.87 +/- 0.53 67.794% * 31.3828% (0.03 6.75 152.45) = 49.051% kept Distance limit 3.80 A violated in 0 structures by 0.01 A, kept. Peak 3 (9.05, 1.10, 22.32 ppm): 4 chemical-shift based assignments, quality = 0.316, support = 4.63, residual support = 31.5: * HN THR 79 - QG2 THR 79 3.84 +/- 0.09 95.978% * 99.0648% (0.32 4.63 31.48) = 99.987% kept HN LYS+ 66 - QG2 THR 79 14.06 +/- 1.10 2.084% * 0.2443% (0.18 0.02 0.02) = 0.005% HN GLY 30 - QG2 THR 79 16.27 +/- 1.15 1.352% * 0.3612% (0.27 0.02 0.02) = 0.005% HN GLU- 54 - QG2 THR 79 21.27 +/- 1.30 0.586% * 0.3297% (0.24 0.02 0.02) = 0.002% Distance limit 3.76 A violated in 0 structures by 0.08 A, kept. Peak 4 (8.81, -0.03, 22.36 ppm): 4 chemical-shift based assignments, quality = 0.153, support = 5.73, residual support = 61.8: * HN SER 69 - QD1 LEU 74 2.79 +/- 0.51 96.959% * 94.2476% (0.15 5.74 61.81) = 99.937% kept HN LYS+ 32 - QD1 LEU 74 13.43 +/- 1.24 1.090% * 2.0144% (0.94 0.02 0.02) = 0.024% HN LYS+ 60 - QD1 LEU 74 13.71 +/- 1.79 1.150% * 1.6274% (0.76 0.02 0.02) = 0.020% HN ASN 57 - QD1 LEU 74 15.48 +/- 1.70 0.802% * 2.1106% (0.99 0.02 0.02) = 0.019% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 5 (8.60, 1.38, 22.40 ppm): 4 chemical-shift based assignments, quality = 0.554, support = 4.03, residual support = 9.4: * HN THR 39 - QG2 THR 39 2.70 +/- 0.42 69.449% * 60.2710% (0.56 4.31 11.75) = 78.767% kept HN VAL 80 - QG2 THR 39 3.88 +/- 0.41 28.879% * 39.0491% (0.52 3.00 0.68) = 21.221% kept HN LYS+ 20 - QG2 THR 39 11.52 +/- 0.56 1.041% * 0.4944% (0.99 0.02 0.02) = 0.010% HN VAL 73 - QG2 THR 39 13.46 +/- 0.70 0.631% * 0.1855% (0.37 0.02 0.02) = 0.002% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 6 (8.47, -0.03, 22.34 ppm): 6 chemical-shift based assignments, quality = 0.526, support = 6.8, residual support = 187.5: * HN LEU 74 - QD1 LEU 74 2.33 +/- 0.59 96.595% * 97.9724% (0.53 6.80 187.54) = 99.985% kept HN GLU- 18 - QD1 LEU 74 11.93 +/- 1.24 1.271% * 0.3320% (0.61 0.02 0.02) = 0.004% HN GLY 92 - QD1 LEU 74 15.60 +/- 1.58 0.786% * 0.5365% (0.98 0.02 0.02) = 0.004% HN GLU- 107 - QD1 LEU 74 16.34 +/- 2.94 0.585% * 0.5365% (0.98 0.02 0.02) = 0.003% HN LYS+ 113 - QD1 LEU 74 17.50 +/- 4.37 0.439% * 0.3975% (0.73 0.02 0.02) = 0.002% HN GLU- 10 - QD1 LEU 74 18.38 +/- 2.58 0.324% * 0.2250% (0.41 0.02 0.02) = 0.001% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 7 (7.34, 4.28, 63.84 ppm): 7 chemical-shift based assignments, quality = 0.21, support = 0.02, residual support = 0.02: HZ2 TRP 51 - HA VAL 122 19.30 +/- 7.41 20.847% * 21.6432% (0.26 0.02 0.02) = 31.324% kept QE PHE 34 - HA VAL 122 20.18 +/- 7.79 14.226% * 21.6432% (0.26 0.02 0.02) = 21.376% kept HZ PHE 34 - HA VAL 122 22.27 +/- 8.30 9.860% * 21.6432% (0.26 0.02 0.02) = 14.815% kept QD PHE 34 - HA VAL 122 21.11 +/- 8.54 15.246% * 11.4123% (0.14 0.02 0.02) = 12.080% kept HN ARG+ 84 - HA VAL 122 27.03 +/-11.70 13.159% * 8.7995% (0.10 0.02 0.02) = 8.039% kept HE22 GLN 102 - HA VAL 122 20.50 +/- 6.59 17.851% * 5.2198% (0.06 0.02 0.02) = 6.469% kept HN VAL 47 - HA VAL 122 22.44 +/- 7.55 8.812% * 9.6388% (0.11 0.02 0.02) = 5.897% kept Distance limit 3.98 A violated in 17 structures by 9.00 A, eliminated. Peak unassigned. Peak 8 (7.33, 0.11, 22.44 ppm): 6 chemical-shift based assignments, quality = 0.706, support = 5.8, residual support = 99.3: * HN VAL 47 - QG2 VAL 47 2.08 +/- 0.25 70.634% * 50.7886% (0.67 6.35 112.65) = 88.092% kept QE PHE 34 - QG2 VAL 47 4.73 +/- 1.11 12.866% * 20.5681% (0.97 1.77 0.61) = 6.498% kept HZ PHE 34 - QG2 VAL 47 5.28 +/- 1.20 9.211% * 21.2073% (0.97 1.83 0.61) = 4.797% kept QD PHE 34 - QG2 VAL 47 6.27 +/- 1.04 3.318% * 4.5778% (0.75 0.51 0.61) = 0.373% kept HZ2 TRP 51 - QG2 VAL 47 7.10 +/- 0.99 3.586% * 2.7076% (0.97 0.23 10.28) = 0.238% kept HN ARG+ 84 - QG2 VAL 47 12.38 +/- 1.49 0.385% * 0.1505% (0.63 0.02 0.02) = 0.001% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 9 (7.21, 0.58, 22.44 ppm): 2 chemical-shift based assignments, quality = 0.208, support = 4.82, residual support = 56.9: * HH2 TRP 51 - QD1 LEU 23 2.50 +/- 0.69 89.547% * 62.3325% (0.21 4.97 56.89) = 93.411% kept HN TRP 51 - QD1 LEU 23 6.51 +/- 0.68 10.453% * 37.6675% (0.23 2.70 56.89) = 6.589% kept Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 10 (7.07, -0.03, 22.30 ppm): 2 chemical-shift based assignments, quality = 0.781, support = 2.3, residual support = 21.5: * T QD TYR 83 - QD1 LEU 74 3.57 +/- 0.82 68.032% * 99.9689% (0.78 10.00 2.30 21.52) = 99.985% kept QE PHE 21 - QD1 LEU 74 5.29 +/- 1.06 31.968% * 0.0311% (0.24 1.00 0.02 0.02) = 0.015% Distance limit 3.97 A violated in 1 structures by 0.16 A, kept. Peak 11 (7.02, 0.11, 22.43 ppm): 1 chemical-shift based assignment, quality = 0.515, support = 4.51, residual support = 31.2: * T QE PHE 21 - QG2 VAL 47 2.47 +/- 0.64 100.000% *100.0000% (0.52 10.00 4.51 31.25) = 100.000% kept Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 12 (6.90, 0.11, 22.43 ppm): 3 chemical-shift based assignments, quality = 0.594, support = 4.39, residual support = 31.2: * QD PHE 21 - QG2 VAL 47 3.67 +/- 0.57 96.143% * 98.9762% (0.59 4.39 31.25) = 99.979% kept HD22 ASN 15 - QG2 VAL 47 14.22 +/- 1.23 2.016% * 0.7179% (0.95 0.02 0.02) = 0.015% HD21 ASN 119 - QG2 VAL 47 18.95 +/- 5.74 1.841% * 0.3058% (0.40 0.02 0.02) = 0.006% Distance limit 3.87 A violated in 0 structures by 0.14 A, kept. Peak 13 (6.73, 0.58, 22.44 ppm): 2 chemical-shift based assignments, quality = 0.161, support = 3.96, residual support = 56.9: * T HZ3 TRP 51 - QD1 LEU 23 1.93 +/- 0.30 99.205% * 99.8575% (0.16 10.00 3.96 56.89) = 99.999% kept QE TYR 83 - QD1 LEU 23 10.71 +/- 1.01 0.795% * 0.1425% (0.23 1.00 0.02 0.02) = 0.001% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 14 (4.84, 4.05, 63.83 ppm): 8 chemical-shift based assignments, quality = 0.462, support = 1.85, residual support = 3.59: HA THR 96 - HB3 SER 85 5.88 +/- 2.94 48.647% * 41.0859% (0.62 0.98 1.53) = 51.680% kept HA GLU- 18 - HB3 SER 85 7.82 +/- 2.89 33.201% * 56.0398% (0.29 2.80 5.82) = 48.108% kept HB THR 39 - HB3 SER 85 14.90 +/- 2.77 13.519% * 0.4429% (0.33 0.02 0.02) = 0.155% kept HA ASP- 115 - HA VAL 125 15.13 +/- 2.75 1.726% * 0.4364% (0.32 0.02 0.02) = 0.019% HA ASP- 115 - HB3 SER 85 23.75 +/- 9.57 1.342% * 0.4873% (0.36 0.02 0.02) = 0.017% HA THR 96 - HA VAL 125 27.73 +/-10.46 0.588% * 0.7522% (0.55 0.02 0.02) = 0.011% HA GLU- 18 - HA VAL 125 27.35 +/-10.37 0.621% * 0.3589% (0.26 0.02 0.02) = 0.006% HB THR 39 - HA VAL 125 32.70 +/-10.98 0.357% * 0.3966% (0.29 0.02 0.02) = 0.004% Distance limit 3.45 A violated in 0 structures by 0.50 A, kept. Peak 15 (4.83, 3.86, 63.83 ppm): 20 chemical-shift based assignments, quality = 0.482, support = 1.97, residual support = 4.36: HA GLU- 18 - HB2 SER 85 7.48 +/- 2.66 24.415% * 69.3123% (0.52 2.43 5.82) = 66.305% kept HA THR 96 - HB2 SER 85 5.57 +/- 2.91 34.992% * 23.8061% (0.41 1.07 1.53) = 32.639% kept HA LEU 23 - HB3 SER 27 7.77 +/- 0.59 5.158% * 3.2404% (0.17 0.35 0.31) = 0.655% kept HB THR 39 - HB2 SER 85 15.16 +/- 2.89 10.056% * 0.6129% (0.56 0.02 0.02) = 0.241% kept HA THR 96 - HB3 SER 27 11.71 +/- 2.53 2.017% * 0.4344% (0.40 0.02 0.02) = 0.034% HA THR 96 - HB3 SER 88 13.05 +/- 3.59 7.560% * 0.0901% (0.08 0.02 0.02) = 0.027% HA GLU- 18 - HB3 SER 88 9.69 +/- 2.27 5.815% * 0.1153% (0.11 0.02 0.02) = 0.026% HA GLU- 18 - HB3 SER 27 13.44 +/- 1.67 1.090% * 0.5560% (0.51 0.02 0.02) = 0.024% HB THR 39 - HB3 SER 77 9.09 +/- 1.26 3.716% * 0.1253% (0.11 0.02 0.02) = 0.018% HA ASP- 115 - HB3 SER 27 20.57 +/- 6.25 0.915% * 0.2091% (0.19 0.02 0.02) = 0.007% HA ASP- 115 - HB2 SER 85 23.31 +/- 9.37 0.831% * 0.2143% (0.20 0.02 0.02) = 0.007% HA LEU 23 - HB2 SER 85 15.75 +/- 1.84 0.603% * 0.1896% (0.17 0.02 0.02) = 0.004% HB THR 39 - HB3 SER 27 23.20 +/- 0.96 0.186% * 0.5983% (0.55 0.02 0.02) = 0.004% HB THR 39 - HB3 SER 88 20.60 +/- 3.56 0.406% * 0.1241% (0.11 0.02 0.02) = 0.002% HA THR 96 - HB3 SER 77 17.63 +/- 1.25 0.446% * 0.0910% (0.08 0.02 0.02) = 0.002% HA ASP- 115 - HB3 SER 88 25.88 +/-10.30 0.909% * 0.0434% (0.04 0.02 0.02) = 0.002% HA GLU- 18 - HB3 SER 77 21.36 +/- 1.41 0.261% * 0.1165% (0.11 0.02 0.02) = 0.001% HA LEU 23 - HB3 SER 88 20.72 +/- 3.14 0.357% * 0.0384% (0.04 0.02 0.02) = 0.001% HA LEU 23 - HB3 SER 77 23.84 +/- 1.12 0.168% * 0.0388% (0.04 0.02 0.02) = 0.000% HA ASP- 115 - HB3 SER 77 31.86 +/- 6.00 0.100% * 0.0438% (0.04 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.23 A, kept. Peak 16 (4.79, 1.38, 22.41 ppm): 4 chemical-shift based assignments, quality = 0.152, support = 1.6, residual support = 11.7: * O HB THR 39 - QG2 THR 39 2.17 +/- 0.01 99.050% * 98.7030% (0.15 10.0 1.60 11.75) = 99.997% kept HA ASN 15 - QG2 THR 39 16.99 +/- 1.84 0.230% * 0.7371% (0.91 1.0 0.02 0.02) = 0.002% HA GLU- 18 - QG2 THR 39 12.43 +/- 0.69 0.542% * 0.1398% (0.17 1.0 0.02 0.02) = 0.001% HA LEU 23 - QG2 THR 39 17.96 +/- 0.78 0.177% * 0.4201% (0.52 1.0 0.02 0.02) = 0.001% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 17 (4.80, 0.58, 22.43 ppm): 4 chemical-shift based assignments, quality = 0.185, support = 5.57, residual support = 152.4: * HA LEU 23 - QD1 LEU 23 2.59 +/- 0.54 94.870% * 99.3970% (0.19 5.57 152.45) = 99.989% kept HA ASN 15 - QD1 LEU 23 11.29 +/- 1.24 1.919% * 0.2495% (0.13 0.02 0.02) = 0.005% HA GLU- 18 - QD1 LEU 23 10.21 +/- 1.09 2.492% * 0.1844% (0.10 0.02 0.02) = 0.005% HB THR 39 - QD1 LEU 23 14.67 +/- 0.61 0.719% * 0.1691% (0.09 0.02 0.02) = 0.001% Distance limit 3.31 A violated in 0 structures by 0.03 A, kept. Peak 19 (4.52, 1.38, 22.37 ppm): 14 chemical-shift based assignments, quality = 0.349, support = 2.05, residual support = 24.3: HB THR 79 - QG2 THR 39 4.61 +/- 0.52 35.984% * 79.2574% (0.37 2.10 24.32) = 91.010% kept * HB THR 79 - HG2 LYS+ 78 6.61 +/- 1.13 17.935% * 11.2178% (0.06 1.79 28.84) = 6.420% kept HA SER 77 - HG2 LYS+ 78 6.01 +/- 0.99 20.658% * 2.8978% (0.02 1.29 16.14) = 1.910% kept HB THR 46 - QG2 THR 39 7.68 +/- 0.81 7.903% * 1.8575% (0.92 0.02 0.02) = 0.468% kept HA SER 77 - QG2 THR 39 7.06 +/- 0.96 11.087% * 0.2723% (0.13 0.02 0.02) = 0.096% HA LEU 17 - QG2 THR 39 12.07 +/- 1.58 2.152% * 0.5595% (0.28 0.02 0.02) = 0.038% HA LYS+ 55 - QG2 THR 39 19.56 +/- 2.53 0.547% * 1.3017% (0.64 0.02 0.02) = 0.023% HA ALA 103 - QG2 THR 39 23.14 +/- 1.11 0.267% * 1.4612% (0.72 0.02 0.02) = 0.012% HB THR 46 - HG2 LYS+ 78 16.14 +/- 1.47 0.848% * 0.3074% (0.15 0.02 0.02) = 0.008% HA CYS 123 - QG2 THR 39 25.90 +/- 8.72 0.760% * 0.2723% (0.13 0.02 0.02) = 0.007% HA LEU 17 - HG2 LYS+ 78 19.34 +/- 1.89 0.499% * 0.0926% (0.05 0.02 0.02) = 0.001% HA LYS+ 55 - HG2 LYS+ 78 26.81 +/- 3.61 0.205% * 0.2154% (0.11 0.02 0.02) = 0.001% HA CYS 123 - HG2 LYS+ 78 33.91 +/-11.28 0.979% * 0.0451% (0.02 0.02 0.02) = 0.001% HA ALA 103 - HG2 LYS+ 78 26.88 +/- 1.76 0.175% * 0.2418% (0.12 0.02 0.02) = 0.001% Distance limit 3.95 A violated in 0 structures by 0.18 A, kept. Peak 20 (4.44, 1.54, 22.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HB THR 24 - QG2 THR 24 Peak unassigned. Peak 21 (4.38, 3.90, 63.86 ppm): 60 chemical-shift based assignments, quality = 0.355, support = 2.07, residual support = 8.67: * O T HA SER 27 - HB3 SER 27 2.96 +/- 0.11 30.221% * 72.0734% (0.40 10.0 10.00 2.00 7.79) = 86.052% kept O T HA SER 88 - HB3 SER 88 2.86 +/- 0.17 33.401% * 8.0336% (0.04 10.0 10.00 2.81 17.34) = 10.601% kept HA2 GLY 26 - HB3 SER 27 4.85 +/- 0.62 7.729% * 5.6035% (0.27 1.0 1.00 2.26 7.53) = 1.711% kept T HA SER 88 - HB2 SER 85 8.35 +/- 1.79 3.423% * 11.8132% (0.19 1.0 10.00 0.69 0.02) = 1.598% kept T HA SER 27 - HB2 SER 85 14.45 +/- 3.55 0.455% * 0.4247% (0.23 1.0 10.00 0.02 0.02) = 0.008% T HA SER 88 - HB3 SER 27 16.97 +/- 4.05 0.302% * 0.5784% (0.32 1.0 10.00 0.02 0.02) = 0.007% HA THR 95 - HB2 SER 85 5.53 +/- 1.60 10.118% * 0.0160% (0.09 1.0 1.00 0.02 0.02) = 0.006% HA TRP 51 - HB3 SER 27 10.51 +/- 2.53 2.043% * 0.0697% (0.39 1.0 1.00 0.02 0.02) = 0.006% HA ALA 91 - HB2 SER 85 11.71 +/- 2.87 1.296% * 0.0382% (0.21 1.0 1.00 0.02 0.02) = 0.002% HA ALA 37 - HB2 SER 85 16.15 +/- 3.21 0.759% * 0.0426% (0.24 1.0 1.00 0.02 0.02) = 0.001% T HA SER 27 - HB3 SER 88 18.31 +/- 4.28 0.295% * 0.1001% (0.06 1.0 10.00 0.02 0.02) = 0.001% HA ALA 91 - HB3 SER 27 19.07 +/- 4.29 0.403% * 0.0648% (0.36 1.0 1.00 0.02 0.02) = 0.001% HA PRO 104 - HB3 SER 27 15.88 +/- 4.10 0.729% * 0.0201% (0.11 1.0 1.00 0.02 0.02) = 0.001% HA ASN 57 - HB3 SER 27 16.13 +/- 3.30 0.358% * 0.0297% (0.16 1.0 1.00 0.02 0.02) = 0.000% HA TRP 51 - HB2 SER 85 15.72 +/- 1.77 0.246% * 0.0411% (0.23 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 60 - HB3 SER 27 19.39 +/- 2.72 0.138% * 0.0708% (0.39 1.0 1.00 0.02 0.02) = 0.000% HA ALA 91 - HB3 SER 88 9.85 +/- 1.26 0.981% * 0.0090% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA THR 95 - HB3 SER 27 14.83 +/- 2.07 0.314% * 0.0271% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA THR 95 - HB3 SER 88 11.94 +/- 3.10 2.258% * 0.0038% (0.02 1.0 1.00 0.02 0.02) = 0.000% HA ALA 37 - HB2 SER 77 15.52 +/- 1.11 0.218% * 0.0376% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB THR 61 - HB3 SER 27 21.05 +/- 2.67 0.123% * 0.0578% (0.32 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 26 - HB2 SER 85 16.80 +/- 3.44 0.237% * 0.0292% (0.16 1.0 1.00 0.02 0.02) = 0.000% T HA SER 27 - HB3 SER 77 26.34 +/- 1.94 0.045% * 0.1187% (0.07 1.0 10.00 0.02 0.02) = 0.000% T HA SER 88 - HB3 SER 77 25.30 +/- 1.83 0.050% * 0.0952% (0.05 1.0 10.00 0.02 0.02) = 0.000% HA PRO 112 - HB3 SER 27 16.97 +/- 5.04 0.375% * 0.0111% (0.06 1.0 1.00 0.02 0.02) = 0.000% HA ALA 37 - HB3 SER 88 18.73 +/- 4.39 0.415% * 0.0100% (0.06 1.0 1.00 0.02 0.02) = 0.000% HA ALA 37 - HB3 SER 27 24.91 +/- 1.43 0.054% * 0.0722% (0.40 1.0 1.00 0.02 0.02) = 0.000% HA ALA 37 - HB3 SER 77 15.07 +/- 1.23 0.241% * 0.0119% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB THR 61 - HB2 SER 77 20.98 +/- 1.51 0.092% * 0.0301% (0.17 1.0 1.00 0.02 0.02) = 0.000% HA THR 95 - HB2 SER 77 17.00 +/- 2.09 0.189% * 0.0141% (0.08 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 60 - HB2 SER 85 24.45 +/- 1.44 0.057% * 0.0417% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB THR 61 - HB2 SER 85 23.52 +/- 2.32 0.069% * 0.0341% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA TRP 51 - HB2 SER 77 23.58 +/- 0.93 0.061% * 0.0362% (0.20 1.0 1.00 0.02 0.02) = 0.000% HA PRO 104 - HB2 SER 85 22.82 +/- 5.63 0.183% * 0.0118% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 60 - HB2 SER 77 24.65 +/- 2.01 0.058% * 0.0368% (0.20 1.0 1.00 0.02 0.02) = 0.000% HA SER 27 - HB2 SER 77 26.37 +/- 1.89 0.045% * 0.0375% (0.21 1.0 1.00 0.02 0.02) = 0.000% HA ASN 57 - HB2 SER 85 22.52 +/- 3.00 0.095% * 0.0175% (0.10 1.0 1.00 0.02 0.02) = 0.000% HA ALA 91 - HB2 SER 77 26.58 +/- 2.68 0.046% * 0.0337% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA SER 88 - HB2 SER 77 25.87 +/- 1.93 0.047% * 0.0301% (0.17 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 26 - HB3 SER 88 19.65 +/- 4.57 0.186% * 0.0069% (0.04 1.0 1.00 0.02 0.02) = 0.000% HA TRP 51 - HB3 SER 88 18.97 +/- 2.34 0.128% * 0.0097% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA PRO 112 - HB2 SER 85 21.98 +/- 6.53 0.158% * 0.0066% (0.04 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 26 - HB2 SER 77 27.92 +/- 1.45 0.037% * 0.0258% (0.14 1.0 1.00 0.02 0.02) = 0.000% HA THR 95 - HB3 SER 77 16.46 +/- 1.85 0.207% * 0.0045% (0.02 1.0 1.00 0.02 0.02) = 0.000% HB THR 61 - HB3 SER 77 21.61 +/- 1.67 0.084% * 0.0095% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA ASN 57 - HB2 SER 77 26.28 +/- 2.61 0.051% * 0.0154% (0.09 1.0 1.00 0.02 0.02) = 0.000% HA TRP 51 - HB3 SER 77 23.69 +/- 1.13 0.060% * 0.0115% (0.06 1.0 1.00 0.02 0.02) = 0.000% HA PRO 104 - HB3 SER 88 27.96 +/- 7.27 0.228% * 0.0028% (0.02 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 60 - HB3 SER 77 25.27 +/- 2.04 0.053% * 0.0117% (0.06 1.0 1.00 0.02 0.02) = 0.000% HA ALA 91 - HB3 SER 77 25.92 +/- 2.45 0.049% * 0.0107% (0.06 1.0 1.00 0.02 0.02) = 0.000% HA PRO 104 - HB2 SER 77 28.11 +/- 2.31 0.038% * 0.0104% (0.06 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 60 - HB3 SER 88 28.80 +/- 2.87 0.036% * 0.0098% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB THR 61 - HB3 SER 88 28.21 +/- 3.31 0.042% * 0.0080% (0.04 1.0 1.00 0.02 0.02) = 0.000% HA PRO 112 - HB3 SER 88 25.63 +/- 7.67 0.216% * 0.0015% (0.01 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 26 - HB3 SER 77 27.97 +/- 1.49 0.037% * 0.0082% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA ASN 57 - HB3 SER 77 26.70 +/- 2.76 0.048% * 0.0049% (0.03 1.0 1.00 0.02 0.02) = 0.000% HA PRO 112 - HB2 SER 77 29.17 +/- 5.34 0.040% * 0.0058% (0.03 1.0 1.00 0.02 0.02) = 0.000% HA ASN 57 - HB3 SER 88 26.18 +/- 3.99 0.056% * 0.0041% (0.02 1.0 1.00 0.02 0.02) = 0.000% HA PRO 104 - HB3 SER 77 28.54 +/- 2.17 0.036% * 0.0033% (0.02 1.0 1.00 0.02 0.02) = 0.000% HA PRO 112 - HB3 SER 77 29.41 +/- 5.59 0.040% * 0.0018% (0.01 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 27 (4.10, 1.54, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HA THR 24 - QG2 THR 24 Peak unassigned. Peak 28 (4.05, 4.06, 63.78 ppm): 4 diagonal assignments: * HA VAL 125 - HA VAL 125 (0.86) kept HB3 SER 85 - HB3 SER 85 (0.64) kept HB2 SER 49 - HB2 SER 49 (0.11) kept HB3 SER 49 - HB3 SER 49 (0.02) kept Peak 29 (4.02, 1.38, 22.37 ppm): 10 chemical-shift based assignments, quality = 0.761, support = 2.27, residual support = 23.6: * HA THR 38 - QG2 THR 39 3.36 +/- 0.28 80.372% * 97.3180% (0.76 2.28 23.57) = 99.920% kept HB THR 95 - QG2 THR 39 9.56 +/- 1.38 5.112% * 0.6335% (0.56 0.02 0.02) = 0.041% HB3 SER 85 - QG2 THR 39 12.86 +/- 2.28 6.855% * 0.2491% (0.22 0.02 0.02) = 0.022% HA VAL 13 - QG2 THR 39 20.82 +/- 1.85 0.378% * 1.1165% (0.99 0.02 0.02) = 0.005% HB3 SER 49 - QG2 THR 39 12.27 +/- 1.43 1.822% * 0.1751% (0.16 0.02 0.02) = 0.004% HB THR 95 - HG2 LYS+ 78 12.79 +/- 1.83 2.345% * 0.1062% (0.09 0.02 0.02) = 0.003% HA THR 38 - HG2 LYS+ 78 13.37 +/- 0.84 1.400% * 0.1433% (0.13 0.02 0.02) = 0.003% HB3 SER 85 - HG2 LYS+ 78 14.94 +/- 1.98 1.258% * 0.0417% (0.04 0.02 0.02) = 0.001% HA VAL 13 - HG2 LYS+ 78 29.42 +/- 2.12 0.129% * 0.1871% (0.17 0.02 0.02) = 0.000% HB3 SER 49 - HG2 LYS+ 78 21.61 +/- 1.64 0.329% * 0.0294% (0.03 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.01 A, kept. Peak 30 (3.95, -0.03, 22.35 ppm): 3 chemical-shift based assignments, quality = 0.99, support = 6.31, residual support = 187.5: * T HA LEU 74 - QD1 LEU 74 2.19 +/- 0.44 96.487% * 99.8617% (0.99 10.00 6.31 187.54) = 99.998% kept HB THR 96 - QD1 LEU 74 7.84 +/- 1.59 3.269% * 0.0378% (0.37 1.00 0.02 0.02) = 0.001% HA1 GLY 114 - QD1 LEU 74 19.38 +/- 4.64 0.245% * 0.1005% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 33 (3.88, 4.05, 63.82 ppm): 20 chemical-shift based assignments, quality = 0.352, support = 1.2, residual support = 7.25: * O HB2 SER 85 - HB3 SER 85 1.75 +/- 0.00 80.758% * 56.3965% (0.31 10.0 1.00 1.13 7.81) = 91.456% kept HD2 PRO 86 - HB3 SER 85 4.05 +/- 0.83 12.861% * 30.4111% (0.90 1.0 1.00 2.07 1.41) = 7.854% kept T HB3 SER 88 - HB3 SER 85 8.97 +/- 2.24 3.674% * 9.2013% (0.28 1.0 10.00 0.20 0.02) = 0.679% kept HD3 PRO 35 - HB3 SER 85 13.83 +/- 3.18 0.395% * 0.2830% (0.87 1.0 1.00 0.02 0.02) = 0.002% HB3 SER 27 - HA VAL 125 25.55 +/- 9.08 0.496% * 0.1828% (0.56 1.0 1.00 0.02 0.02) = 0.002% T HB3 SER 77 - HB3 SER 85 18.50 +/- 1.44 0.074% * 1.1006% (0.34 1.0 10.00 0.02 0.02) = 0.002% HD2 PRO 116 - HB3 SER 85 23.29 +/- 9.32 0.192% * 0.2907% (0.89 1.0 1.00 0.02 0.02) = 0.001% HD2 PRO 116 - HA VAL 125 16.75 +/- 3.26 0.153% * 0.2987% (0.91 1.0 1.00 0.02 0.02) = 0.001% HB3 SER 27 - HB3 SER 85 14.91 +/- 3.22 0.207% * 0.1779% (0.54 1.0 1.00 0.02 0.02) = 0.001% HA2 GLY 114 - HA VAL 125 17.32 +/- 3.86 0.232% * 0.1131% (0.35 1.0 1.00 0.02 0.02) = 0.001% HD2 PRO 86 - HA VAL 125 29.22 +/-12.51 0.073% * 0.3014% (0.92 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 45 - HB3 SER 85 19.03 +/- 2.17 0.080% * 0.1897% (0.58 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 88 - HA VAL 125 29.38 +/-11.71 0.162% * 0.0930% (0.28 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 77 - HA VAL 125 37.28 +/-12.06 0.127% * 0.1131% (0.35 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 114 - HB3 SER 85 23.54 +/- 8.78 0.126% * 0.1101% (0.34 1.0 1.00 0.02 0.02) = 0.000% HD3 PRO 35 - HA VAL 125 29.88 +/-10.53 0.044% * 0.2909% (0.89 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 45 - HA VAL 125 28.46 +/- 8.25 0.057% * 0.1950% (0.60 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 85 - HA VAL 125 28.62 +/-11.42 0.099% * 0.1028% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 77 - HA VAL 125 37.24 +/-11.70 0.123% * 0.0752% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 77 - HB3 SER 85 19.03 +/- 1.62 0.069% * 0.0731% (0.22 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 34 (3.86, 3.85, 63.84 ppm): 4 diagonal assignments: * HB2 SER 85 - HB2 SER 85 (0.94) kept HB3 SER 27 - HB3 SER 27 (0.72) kept HB3 SER 88 - HB3 SER 88 (0.21) kept HB3 SER 77 - HB3 SER 77 (0.20) kept Peak 35 (3.87, 3.49, 63.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 36 (3.75, 3.72, 63.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 37 (3.59, 3.87, 63.87 ppm): 15 chemical-shift based assignments, quality = 0.485, support = 0.02, residual support = 0.02: HD2 PRO 31 - HB3 SER 27 9.54 +/- 1.66 24.161% * 15.1707% (0.51 0.02 0.02) = 35.864% kept HD2 PRO 104 - HB3 SER 27 15.41 +/- 3.25 11.007% * 20.9385% (0.70 0.02 0.02) = 22.550% kept HD2 PRO 31 - HB2 SER 85 13.23 +/- 3.50 14.605% * 13.3982% (0.45 0.02 0.02) = 19.146% kept HD2 PRO 112 - HB3 SER 27 15.94 +/- 4.67 11.465% * 5.0499% (0.17 0.02 0.02) = 5.665% kept HD2 PRO 104 - HB2 SER 85 22.50 +/- 4.44 2.974% * 18.4920% (0.62 0.02 0.02) = 5.380% kept HD2 PRO 31 - HB3 SER 88 13.53 +/- 3.98 14.744% * 3.6145% (0.12 0.02 0.02) = 5.214% kept HD2 PRO 112 - HB2 SER 85 21.54 +/- 6.77 5.352% * 4.4599% (0.15 0.02 0.02) = 2.336% kept HD2 PRO 104 - HB3 SER 88 27.74 +/- 6.38 3.401% * 4.9888% (0.17 0.02 0.02) = 1.660% kept HD2 PRO 104 - HB3 SER 77 28.05 +/- 2.60 1.442% * 5.2708% (0.18 0.02 0.02) = 0.743% kept HD2 PRO 112 - HB3 SER 88 25.14 +/- 7.98 5.065% * 1.2032% (0.04 0.02 0.02) = 0.596% kept HD2 PRO 31 - HB3 SER 77 27.19 +/- 1.57 1.130% * 3.8189% (0.13 0.02 0.02) = 0.422% kept HD2 PRO 104 - HB2 SER 77 27.65 +/- 2.69 1.496% * 1.1820% (0.04 0.02 0.02) = 0.173% kept HD2 PRO 112 - HB3 SER 77 29.43 +/- 4.46 1.043% * 1.2712% (0.04 0.02 0.02) = 0.130% kept HD2 PRO 31 - HB2 SER 77 27.41 +/- 1.94 1.093% * 0.8564% (0.03 0.02 0.02) = 0.092% HD2 PRO 112 - HB2 SER 77 29.20 +/- 4.12 1.021% * 0.2851% (0.01 0.02 0.02) = 0.028% Distance limit 3.43 A violated in 20 structures by 4.64 A, eliminated. Peak unassigned. Peak 39 (3.52, 0.11, 22.43 ppm): 3 chemical-shift based assignments, quality = 0.905, support = 4.22, residual support = 33.5: * T HA LYS+ 44 - QG2 VAL 47 2.24 +/- 0.50 96.943% * 99.8987% (0.90 10.00 4.22 33.49) = 99.999% kept HA1 GLY 26 - QG2 VAL 47 12.78 +/- 1.03 0.793% * 0.0867% (0.78 1.00 0.02 0.02) = 0.001% HB2 SER 69 - QG2 VAL 47 10.23 +/- 1.38 2.264% * 0.0146% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 40 (3.53, -0.03, 22.30 ppm): 3 chemical-shift based assignments, quality = 0.408, support = 4.02, residual support = 61.4: * T HB2 SER 69 - QD1 LEU 74 2.80 +/- 0.54 86.730% * 95.7350% (0.40 10.00 4.05 61.81) = 99.392% kept HA LYS+ 44 - QD1 LEU 74 7.16 +/- 1.46 12.547% * 4.0321% (0.95 1.00 0.36 0.02) = 0.606% kept HA1 GLY 26 - QD1 LEU 74 15.99 +/- 1.63 0.723% * 0.2329% (0.98 1.00 0.02 0.02) = 0.002% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 41 (3.08, 0.11, 22.44 ppm): 3 chemical-shift based assignments, quality = 0.843, support = 4.41, residual support = 111.9: * O T HA VAL 47 - QG2 VAL 47 2.83 +/- 0.40 70.656% * 98.2214% (0.85 10.0 10.00 4.43 112.65) = 99.298% kept HB3 TRP 51 - QG2 VAL 47 5.08 +/- 1.41 28.055% * 1.7471% (0.15 1.0 1.00 2.00 10.28) = 0.701% kept HB3 ASP- 25 - QG2 VAL 47 11.64 +/- 1.23 1.290% * 0.0315% (0.27 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 43 (2.26, 0.95, 22.31 ppm): 24 chemical-shift based assignments, quality = 0.394, support = 1.84, residual support = 7.49: HB3 GLU- 45 - QG2 VAL 62 5.30 +/- 1.60 16.092% * 22.8750% (0.29 1.00 3.20 19.70) = 36.068% kept HB2 LYS+ 44 - QG2 VAL 62 4.01 +/- 2.41 38.992% * 8.1448% (0.21 1.00 1.56 1.13) = 31.117% kept HG3 GLU- 75 - QG2 VAL 73 6.20 +/- 1.60 18.368% * 13.6677% (0.70 1.00 0.79 0.15) = 24.599% kept T HB3 PRO 112 - QG2 VAL 62 15.52 +/- 4.51 2.186% * 14.5979% (0.56 10.00 0.10 0.02) = 3.126% kept T HG2 PRO 112 - QG2 VAL 62 15.25 +/- 3.92 1.348% * 21.5328% (0.82 10.00 0.10 0.02) = 2.845% kept T HB VAL 80 - QG2 VAL 73 12.95 +/- 1.26 2.268% * 3.7650% (0.75 10.00 0.02 0.02) = 0.837% kept T HB VAL 80 - QG2 VAL 62 13.14 +/- 2.08 0.976% * 3.6400% (0.73 10.00 0.02 0.02) = 0.348% kept HB2 LYS+ 44 - QG2 VAL 73 9.77 +/- 1.08 4.633% * 0.5247% (0.22 1.00 0.10 0.02) = 0.238% kept T HG2 PRO 112 - QG2 VAL 73 18.10 +/- 4.53 0.532% * 4.2578% (0.85 10.00 0.02 0.02) = 0.222% kept HG3 GLU- 54 - QG2 VAL 62 14.18 +/- 2.77 3.983% * 0.4187% (0.84 1.00 0.02 0.02) = 0.163% kept T HB3 PRO 112 - QG2 VAL 73 18.50 +/- 4.85 0.527% * 2.8865% (0.58 10.00 0.02 0.02) = 0.149% kept HG3 GLU- 54 - QG2 VAL 73 20.43 +/- 2.69 1.349% * 0.4331% (0.87 1.00 0.02 0.02) = 0.057% HG3 GLU- 75 - QG2 VAL 62 14.01 +/- 1.83 1.700% * 0.3360% (0.67 1.00 0.02 0.02) = 0.056% HB3 LYS+ 117 - QG2 VAL 62 17.92 +/- 6.11 1.498% * 0.3360% (0.67 1.00 0.02 0.02) = 0.049% HB3 GLU- 45 - QG2 VAL 73 13.92 +/- 0.89 1.437% * 0.1481% (0.30 1.00 0.02 0.02) = 0.021% HG3 GLU- 107 - QG2 VAL 73 18.52 +/- 4.10 0.458% * 0.4254% (0.85 1.00 0.02 0.02) = 0.019% HG3 GLU- 107 - QG2 VAL 62 17.92 +/- 2.80 0.454% * 0.4113% (0.82 1.00 0.02 0.02) = 0.018% HG3 GLN 16 - QG2 VAL 62 14.51 +/- 2.82 0.977% * 0.1725% (0.35 1.00 0.02 0.02) = 0.017% HB3 ASN 15 - QG2 VAL 62 17.32 +/- 2.16 0.644% * 0.2545% (0.51 1.00 0.02 0.02) = 0.016% HB3 ASN 15 - QG2 VAL 73 21.82 +/- 1.87 0.335% * 0.2633% (0.53 1.00 0.02 0.02) = 0.009% HB3 LYS+ 117 - QG2 VAL 73 22.73 +/- 4.72 0.233% * 0.3476% (0.70 1.00 0.02 0.02) = 0.008% HG3 GLN 16 - QG2 VAL 73 19.24 +/- 1.96 0.434% * 0.1784% (0.36 1.00 0.02 0.02) = 0.008% HG3 GLU- 10 - QG2 VAL 62 20.80 +/- 2.76 0.374% * 0.1881% (0.38 1.00 0.02 0.02) = 0.007% HG3 GLU- 10 - QG2 VAL 73 23.52 +/- 3.31 0.203% * 0.1946% (0.39 1.00 0.02 0.02) = 0.004% Distance limit 3.59 A violated in 1 structures by 0.25 A, kept. Peak 44 (2.19, 0.58, 22.45 ppm): 11 chemical-shift based assignments, quality = 0.244, support = 5.24, residual support = 34.5: * T HB VAL 99 - QD1 LEU 23 3.08 +/- 0.62 59.484% * 69.0201% (0.25 10.00 5.56 37.09) = 93.001% kept T HG2 GLN 102 - QD1 LEU 23 8.28 +/- 1.77 10.276% * 28.9545% (0.20 10.00 1.03 0.70) = 6.740% kept T HG3 MET 97 - QD1 LEU 23 6.64 +/- 1.19 9.539% * 1.0724% (0.03 10.00 0.23 0.02) = 0.232% kept T HG2 MET 126 - QD1 LEU 23 23.49 +/- 7.68 0.601% * 0.5638% (0.20 10.00 0.02 0.02) = 0.008% HG2 PRO 112 - QD1 LEU 23 10.59 +/- 4.34 4.337% * 0.0693% (0.25 1.00 0.02 0.02) = 0.007% HB3 PRO 104 - QD1 LEU 23 11.27 +/- 3.19 3.786% * 0.0680% (0.24 1.00 0.02 0.02) = 0.006% HG2 PRO 104 - QD1 LEU 23 10.90 +/- 3.43 4.146% * 0.0240% (0.09 1.00 0.02 0.02) = 0.002% T HG3 MET 126 - QD1 LEU 23 23.80 +/- 7.45 0.457% * 0.1393% (0.05 10.00 0.02 0.02) = 0.001% HA1 GLY 58 - QD1 LEU 23 7.26 +/- 1.13 5.763% * 0.0095% (0.03 1.00 0.02 0.02) = 0.001% HB2 ASP- 82 - QD1 LEU 23 14.23 +/- 1.31 0.892% * 0.0588% (0.21 1.00 0.02 0.02) = 0.001% HB3 GLU- 75 - QD1 LEU 23 14.68 +/- 1.30 0.718% * 0.0201% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.11 A, kept. Peak 45 (2.15, 0.11, 22.44 ppm): 10 chemical-shift based assignments, quality = 0.983, support = 4.8, residual support = 112.5: * O T HB VAL 47 - QG2 VAL 47 2.11 +/- 0.02 90.402% * 96.0813% (0.98 10.0 10.00 4.80 112.65) = 99.842% kept HG2 GLU- 45 - QG2 VAL 47 6.02 +/- 0.73 4.413% * 2.9476% (0.30 1.0 1.00 1.98 0.02) = 0.150% kept T HB3 GLU- 75 - QG2 VAL 47 11.43 +/- 1.50 0.789% * 0.5993% (0.61 1.0 10.00 0.02 0.02) = 0.005% HG2 PRO 112 - QG2 VAL 47 12.75 +/- 3.78 0.658% * 0.0905% (0.93 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 78 - QG2 VAL 47 12.29 +/- 1.42 0.537% * 0.0944% (0.97 1.0 1.00 0.02 0.02) = 0.001% HB2 ASP- 28 - QG2 VAL 47 10.55 +/- 0.94 0.779% * 0.0584% (0.60 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 104 - QG2 VAL 47 14.35 +/- 3.24 0.564% * 0.0661% (0.68 1.0 1.00 0.02 0.02) = 0.000% HG2 GLN 102 - QG2 VAL 47 10.78 +/- 1.82 0.908% * 0.0240% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 82 - QG2 VAL 47 12.03 +/- 1.48 0.590% * 0.0214% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB VAL 105 - QG2 VAL 47 14.85 +/- 2.23 0.361% * 0.0169% (0.17 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 46 (1.92, 0.58, 22.44 ppm): 13 chemical-shift based assignments, quality = 0.241, support = 4.36, residual support = 107.9: * O T HB2 LEU 23 - QD1 LEU 23 2.73 +/- 0.44 51.566% * 48.8087% (0.24 10.0 10.00 5.31 152.45) = 67.997% kept T HB ILE 29 - QD1 LEU 23 4.23 +/- 1.13 23.440% * 50.4631% (0.25 1.0 10.00 2.33 13.33) = 31.956% kept HB3 GLN 102 - QD1 LEU 23 8.47 +/- 1.38 2.626% * 0.4797% (0.14 1.0 1.00 0.34 0.70) = 0.034% HB3 LYS+ 55 - QD1 LEU 23 6.88 +/- 2.18 9.386% * 0.0156% (0.08 1.0 1.00 0.02 0.02) = 0.004% HB2 GLU- 10 - QD1 LEU 23 12.43 +/- 4.12 2.278% * 0.0405% (0.20 1.0 1.00 0.02 0.02) = 0.002% HB2 PRO 112 - QD1 LEU 23 11.19 +/- 4.76 2.439% * 0.0323% (0.16 1.0 1.00 0.02 0.02) = 0.002% HB2 PRO 116 - QD1 LEU 23 15.34 +/- 4.92 1.213% * 0.0405% (0.20 1.0 1.00 0.02 0.02) = 0.001% HB3 ARG+ 53 - QD1 LEU 23 9.51 +/- 1.63 2.255% * 0.0156% (0.08 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 112 - QD1 LEU 23 10.59 +/- 4.34 1.903% * 0.0166% (0.08 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 63 - QD1 LEU 23 13.38 +/- 2.27 0.746% * 0.0387% (0.19 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 31 - QD1 LEU 23 10.30 +/- 1.53 1.200% * 0.0141% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 75 - QD1 LEU 23 15.06 +/- 1.29 0.364% * 0.0246% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB3 CYS 123 - QD1 LEU 23 19.19 +/- 6.39 0.584% * 0.0100% (0.05 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 47 (1.86, -0.03, 22.32 ppm): 11 chemical-shift based assignments, quality = 0.741, support = 0.933, residual support = 0.995: * HB3 LYS+ 72 - QD1 LEU 74 5.15 +/- 0.88 43.565% * 29.6026% (0.92 0.64 0.97) = 49.340% kept HB2 LYS+ 66 - QD1 LEU 74 6.50 +/- 1.20 28.572% * 37.0373% (0.56 1.30 1.25) = 40.487% kept HB3 ARG+ 84 - QD1 LEU 74 9.79 +/- 1.20 8.963% * 28.1701% (0.60 0.93 0.13) = 9.660% kept HB VAL 94 - QD1 LEU 74 11.49 +/- 1.35 4.746% * 1.0005% (0.99 0.02 0.02) = 0.182% kept HD2 PRO 59 - QD1 LEU 74 12.88 +/- 2.10 2.914% * 0.9938% (0.98 0.02 0.02) = 0.111% kept HB3 LYS+ 60 - QD1 LEU 74 15.20 +/- 1.46 1.649% * 0.8993% (0.89 0.02 0.02) = 0.057% HB2 PRO 104 - QD1 LEU 74 16.67 +/- 2.85 1.555% * 0.9485% (0.94 0.02 0.02) = 0.056% HD3 PRO 52 - QD1 LEU 74 13.29 +/- 1.04 2.583% * 0.5677% (0.56 0.02 0.02) = 0.056% HB2 PRO 59 - QD1 LEU 74 13.60 +/- 2.81 2.670% * 0.2500% (0.25 0.02 0.02) = 0.026% HG3 LYS+ 120 - QD1 LEU 74 23.03 +/- 6.81 1.000% * 0.3420% (0.34 0.02 0.02) = 0.013% HG2 PRO 112 - QD1 LEU 74 16.24 +/- 3.65 1.783% * 0.1882% (0.19 0.02 0.02) = 0.013% Distance limit 3.97 A violated in 0 structures by 0.76 A, kept. Peak 51 (1.68, -0.03, 22.32 ppm): 9 chemical-shift based assignments, quality = 0.583, support = 1.21, residual support = 0.841: HB3 LYS+ 66 - QD1 LEU 74 6.93 +/- 0.74 16.771% * 57.7437% (0.56 1.72 1.25) = 56.537% kept HB3 MET 97 - QD1 LEU 74 5.10 +/- 1.61 37.710% * 12.3072% (0.72 0.29 0.43) = 27.095% kept HG3 ARG+ 84 - QD1 LEU 74 8.74 +/- 1.24 10.268% * 24.0875% (0.37 1.09 0.13) = 14.439% kept HG13 ILE 19 - QD1 LEU 74 8.07 +/- 1.22 10.265% * 1.0606% (0.89 0.02 0.02) = 0.636% kept HB ILE 100 - QD1 LEU 74 9.16 +/- 2.21 12.402% * 0.7173% (0.60 0.02 0.02) = 0.519% kept HB3 LYS+ 81 - QD1 LEU 74 9.79 +/- 1.16 7.162% * 1.0917% (0.92 0.02 0.02) = 0.456% kept HD3 LYS+ 55 - QD1 LEU 74 14.84 +/- 2.56 1.964% * 1.1413% (0.96 0.02 0.02) = 0.131% kept HB3 MET 126 - QD1 LEU 74 26.88 +/- 9.23 1.807% * 0.9470% (0.80 0.02 0.02) = 0.100% HG2 PRO 52 - QD1 LEU 74 14.89 +/- 1.04 1.651% * 0.9038% (0.76 0.02 0.02) = 0.087% Distance limit 3.57 A violated in 6 structures by 0.99 A, kept. Peak 52 (1.63, 0.58, 22.44 ppm): 10 chemical-shift based assignments, quality = 0.243, support = 3.84, residual support = 144.3: * O HG LEU 23 - QD1 LEU 23 2.10 +/- 0.02 78.144% * 59.4275% (0.24 10.0 1.00 3.97 152.45) = 94.327% kept T HG12 ILE 101 - QD1 LEU 23 5.03 +/- 0.74 7.294% * 31.2953% (0.25 1.0 10.00 1.04 0.13) = 4.637% kept HG2 ARG+ 22 - QD1 LEU 23 5.05 +/- 0.52 6.393% * 7.3963% (0.12 1.0 1.00 5.07 50.95) = 0.960% kept HB3 PRO 52 - QD1 LEU 23 7.40 +/- 1.21 2.161% * 1.6029% (0.09 1.0 1.00 1.42 7.41) = 0.070% HB ILE 68 - QD1 LEU 23 8.55 +/- 0.81 1.309% * 0.0598% (0.25 1.0 1.00 0.02 0.02) = 0.002% HB VAL 122 - QD1 LEU 23 16.88 +/- 5.98 1.052% * 0.0598% (0.25 1.0 1.00 0.02 0.02) = 0.001% HG LEU 43 - QD1 LEU 23 9.40 +/- 1.06 1.024% * 0.0598% (0.25 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 110 - QD1 LEU 23 13.07 +/- 3.43 0.949% * 0.0315% (0.13 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 32 - QD1 LEU 23 9.76 +/- 1.77 1.491% * 0.0150% (0.06 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 78 - QD1 LEU 23 16.24 +/- 1.31 0.183% * 0.0520% (0.21 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 53 (1.59, 1.02, 22.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 55 (1.55, 1.54, 22.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QG2 THR 24 - QG2 THR 24 Peak unassigned. Peak 57 (1.48, -0.03, 22.35 ppm): 10 chemical-shift based assignments, quality = 0.66, support = 3.59, residual support = 23.7: HB3 LEU 67 - QD1 LEU 74 2.59 +/- 0.96 58.395% * 49.3287% (0.60 4.08 29.63) = 79.606% kept QB ALA 70 - QD1 LEU 74 5.07 +/- 0.52 17.613% * 34.6488% (1.00 1.74 0.33) = 16.865% kept HB2 LYS+ 72 - QD1 LEU 74 6.12 +/- 0.89 10.303% * 8.6387% (0.31 1.40 0.97) = 2.460% kept HG3 LYS+ 72 - QD1 LEU 74 7.09 +/- 0.85 5.780% * 6.3503% (0.22 1.43 0.97) = 1.014% kept HB3 LYS+ 44 - QD1 LEU 74 7.72 +/- 1.46 3.769% * 0.3975% (1.00 0.02 0.02) = 0.041% HG13 ILE 48 - QD1 LEU 74 11.15 +/- 1.63 1.164% * 0.1230% (0.31 0.02 0.02) = 0.004% HG3 PRO 52 - QD1 LEU 74 14.68 +/- 1.09 0.460% * 0.2096% (0.52 0.02 0.02) = 0.003% HD3 LYS+ 108 - QD1 LEU 74 16.90 +/- 4.20 0.580% * 0.1638% (0.41 0.02 0.02) = 0.003% HG2 PRO 59 - QD1 LEU 74 12.48 +/- 2.69 1.315% * 0.0698% (0.17 0.02 0.02) = 0.003% HG3 LYS+ 60 - QD1 LEU 74 13.74 +/- 1.88 0.621% * 0.0698% (0.17 0.02 0.02) = 0.001% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 59 (1.38, 1.38, 22.39 ppm): 2 diagonal assignments: * QG2 THR 39 - QG2 THR 39 (0.99) kept HG2 LYS+ 78 - HG2 LYS+ 78 (0.14) kept Peak 60 (1.39, 1.10, 22.36 ppm): 10 chemical-shift based assignments, quality = 0.374, support = 4.94, residual support = 24.2: QG2 THR 39 - QG2 THR 79 2.13 +/- 0.45 77.696% * 71.0288% (0.38 5.04 24.32) = 97.082% kept * HG2 LYS+ 78 - QG2 THR 79 6.59 +/- 0.74 5.894% * 21.0594% (0.27 2.06 28.84) = 2.184% kept QB ALA 37 - QG2 THR 79 5.81 +/- 0.79 6.292% * 6.2200% (0.23 0.71 0.02) = 0.688% kept QB ALA 93 - QG2 THR 79 10.45 +/- 3.06 7.150% * 0.2669% (0.36 0.02 0.02) = 0.034% HG LEU 67 - QG2 THR 79 9.66 +/- 1.38 1.116% * 0.2513% (0.34 0.02 0.02) = 0.005% HG13 ILE 68 - QG2 THR 79 14.01 +/- 0.66 0.391% * 0.3484% (0.47 0.02 0.02) = 0.002% HD3 LYS+ 20 - QG2 THR 79 14.65 +/- 0.95 0.332% * 0.3749% (0.50 0.02 0.02) = 0.002% HG13 ILE 100 - QG2 THR 79 16.26 +/- 2.10 0.270% * 0.2669% (0.36 0.02 0.02) = 0.001% HB3 LYS+ 20 - QG2 THR 79 12.76 +/- 1.04 0.518% * 0.0865% (0.12 0.02 0.02) = 0.001% QB ALA 11 - QG2 THR 79 15.91 +/- 2.07 0.341% * 0.0969% (0.13 0.02 0.02) = 0.001% Distance limit 3.08 A violated in 0 structures by 0.01 A, kept. Peak 61 (1.38, 1.01, 22.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 64 (1.10, 1.38, 22.37 ppm): 6 chemical-shift based assignments, quality = 0.977, support = 5.0, residual support = 24.4: T QG2 THR 79 - QG2 THR 39 2.13 +/- 0.45 87.599% * 85.8404% (0.99 10.00 5.04 24.32) = 98.770% kept * T QG2 THR 79 - HG2 LYS+ 78 6.59 +/- 0.74 6.646% * 14.0692% (0.16 10.00 2.06 28.84) = 1.228% kept QG2 THR 95 - QG2 THR 39 7.73 +/- 1.12 2.921% * 0.0388% (0.45 1.00 0.02 0.02) = 0.001% QG2 THR 61 - QG2 THR 39 13.20 +/- 1.40 0.545% * 0.0388% (0.45 1.00 0.02 0.02) = 0.000% QG2 THR 95 - HG2 LYS+ 78 9.12 +/- 1.49 2.138% * 0.0064% (0.07 1.00 0.02 0.02) = 0.000% QG2 THR 61 - HG2 LYS+ 78 19.96 +/- 1.37 0.150% * 0.0064% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.03 A, kept. Peak 66 (0.95, 0.59, 22.39 ppm): 10 chemical-shift based assignments, quality = 0.129, support = 3.31, residual support = 34.2: * QG2 VAL 99 - QD1 LEU 23 2.44 +/- 0.62 63.066% * 65.7730% (0.13 3.56 37.09) = 87.991% kept QG2 ILE 29 - QD1 LEU 23 4.59 +/- 0.79 17.399% * 32.2420% (0.15 1.46 13.33) = 11.900% kept QD1 LEU 17 - QD1 LEU 23 6.28 +/- 1.92 6.381% * 0.2681% (0.09 0.02 0.02) = 0.036% QG2 VAL 62 - QD1 LEU 23 9.08 +/- 1.53 2.512% * 0.4182% (0.14 0.02 0.02) = 0.022% QG1 VAL 105 - QD1 LEU 23 9.33 +/- 1.77 2.863% * 0.2860% (0.10 0.02 0.02) = 0.017% QG2 VAL 105 - QD1 LEU 23 9.50 +/- 1.93 2.186% * 0.2503% (0.09 0.02 0.02) = 0.012% QG2 VAL 73 - QD1 LEU 23 10.95 +/- 1.33 1.075% * 0.4382% (0.15 0.02 0.02) = 0.010% HG12 ILE 68 - QD1 LEU 23 8.69 +/- 1.17 2.222% * 0.1365% (0.05 0.02 0.02) = 0.006% HG3 LYS+ 110 - QD1 LEU 23 13.07 +/- 3.65 1.537% * 0.1102% (0.04 0.02 0.02) = 0.004% QG2 VAL 80 - QD1 LEU 23 11.56 +/- 0.67 0.760% * 0.0774% (0.03 0.02 0.02) = 0.001% Distance limit 2.88 A violated in 0 structures by 0.06 A, kept. Peak 67 (0.92, 3.87, 63.78 ppm): 26 chemical-shift based assignments, quality = 0.452, support = 1.76, residual support = 1.68: * QG2 VAL 87 - HB2 SER 85 5.94 +/- 1.61 19.152% * 36.5312% (0.45 1.73 1.72) = 52.015% kept QD1 LEU 17 - HB2 SER 85 7.41 +/- 1.62 13.638% * 40.5354% (0.42 2.07 1.91) = 41.099% kept QG2 VAL 80 - HB2 SER 85 8.65 +/- 1.38 5.510% * 11.5847% (0.81 0.30 0.02) = 4.745% kept HG3 LYS+ 110 - HB2 SER 85 22.43 +/- 8.18 5.808% * 0.6982% (0.74 0.02 0.02) = 0.301% kept QG2 VAL 87 - HB3 SER 27 12.87 +/- 3.74 6.430% * 0.4733% (0.50 0.02 0.02) = 0.226% kept QD1 LEU 17 - HB3 SER 27 9.90 +/- 2.20 6.641% * 0.4379% (0.47 0.02 0.02) = 0.216% kept QG1 VAL 47 - HB3 SER 27 10.34 +/- 1.28 4.675% * 0.5456% (0.58 0.02 0.02) = 0.190% kept QG2 VAL 105 - HB3 SER 27 12.91 +/- 3.41 3.624% * 0.4733% (0.50 0.02 0.02) = 0.128% kept QD1 LEU 67 - HB2 SER 85 11.23 +/- 1.44 2.921% * 0.5529% (0.59 0.02 0.02) = 0.120% kept QG1 VAL 80 - HB2 SER 85 8.74 +/- 2.00 8.424% * 0.1792% (0.19 0.02 0.02) = 0.112% kept QD1 LEU 67 - HB3 SER 27 13.28 +/- 1.71 2.095% * 0.6180% (0.66 0.02 0.02) = 0.096% HG3 LYS+ 110 - HB3 SER 27 17.33 +/- 4.49 1.618% * 0.7804% (0.83 0.02 0.02) = 0.094% QG1 VAL 47 - HB2 SER 85 12.10 +/- 1.30 2.470% * 0.4882% (0.52 0.02 0.02) = 0.090% QG2 VAL 40 - HB2 SER 85 11.21 +/- 1.12 2.779% * 0.4235% (0.45 0.02 0.02) = 0.087% QG1 VAL 105 - HB3 SER 27 12.98 +/- 2.98 2.799% * 0.4033% (0.43 0.02 0.02) = 0.084% HG12 ILE 68 - HB2 SER 85 15.45 +/- 1.93 1.212% * 0.6445% (0.69 0.02 0.02) = 0.058% QG2 VAL 80 - HB3 SER 27 17.08 +/- 1.30 0.917% * 0.8510% (0.91 0.02 0.02) = 0.058% HG12 ILE 68 - HB3 SER 27 16.25 +/- 1.59 0.980% * 0.7204% (0.77 0.02 0.02) = 0.052% HG3 LYS+ 117 - HB2 SER 85 22.97 +/-10.21 0.965% * 0.6151% (0.66 0.02 0.02) = 0.044% QG1 VAL 105 - HB2 SER 85 18.76 +/- 4.97 1.629% * 0.3609% (0.38 0.02 0.02) = 0.044% HG3 LYS+ 117 - HB3 SER 27 21.98 +/- 6.49 0.743% * 0.6875% (0.73 0.02 0.02) = 0.038% QG2 VAL 105 - HB2 SER 85 18.96 +/- 4.85 1.010% * 0.4235% (0.45 0.02 0.02) = 0.032% QG2 VAL 40 - HB3 SER 27 17.00 +/- 1.19 0.891% * 0.4733% (0.50 0.02 0.02) = 0.031% QG1 VAL 80 - HB3 SER 27 15.93 +/- 1.26 1.071% * 0.2003% (0.21 0.02 0.02) = 0.016% QG2 VAL 62 - HB3 SER 27 16.67 +/- 2.43 1.177% * 0.1576% (0.17 0.02 0.02) = 0.014% QG2 VAL 62 - HB2 SER 85 17.37 +/- 2.58 0.822% * 0.1410% (0.15 0.02 0.02) = 0.009% Distance limit 3.66 A violated in 10 structures by 1.12 A, kept. Peak 69 (0.91, 0.11, 22.43 ppm): 13 chemical-shift based assignments, quality = 0.878, support = 4.79, residual support = 112.6: * O QG1 VAL 47 - QG2 VAL 47 2.02 +/- 0.06 65.856% * 99.2594% (0.88 10.0 4.79 112.65) = 99.958% kept QD1 LEU 67 - QG2 VAL 47 4.01 +/- 1.18 19.620% * 0.1047% (0.93 1.0 0.02 0.02) = 0.031% QG2 VAL 40 - QG2 VAL 47 6.86 +/- 0.85 2.002% * 0.0924% (0.82 1.0 0.02 0.02) = 0.003% QD1 LEU 17 - QG2 VAL 47 6.33 +/- 2.02 6.361% * 0.0246% (0.22 1.0 0.02 0.02) = 0.002% QG1 VAL 80 - QG2 VAL 47 7.00 +/- 1.06 1.986% * 0.0539% (0.48 1.0 0.02 0.02) = 0.002% QG2 VAL 80 - QG2 VAL 47 8.84 +/- 1.07 0.903% * 0.0760% (0.67 1.0 0.02 0.02) = 0.001% HG3 LYS+ 117 - QG2 VAL 47 15.97 +/- 5.19 0.579% * 0.1085% (0.96 1.0 0.02 0.02) = 0.001% HG12 ILE 68 - QG2 VAL 47 8.52 +/- 1.01 1.038% * 0.0539% (0.48 1.0 0.02 0.02) = 0.001% QG2 VAL 87 - QG2 VAL 47 13.12 +/- 1.50 0.279% * 0.0924% (0.82 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - QG2 VAL 47 15.21 +/- 3.85 0.276% * 0.0627% (0.55 1.0 0.02 0.02) = 0.000% QG2 VAL 125 - QG2 VAL 47 17.81 +/- 6.14 0.428% * 0.0219% (0.19 1.0 0.02 0.02) = 0.000% QG2 VAL 105 - QG2 VAL 47 12.63 +/- 1.66 0.327% * 0.0276% (0.24 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - QG2 VAL 47 12.33 +/- 1.48 0.347% * 0.0219% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 2.71 A violated in 0 structures by 0.00 A, kept. Peak 74 (0.75, 0.11, 22.44 ppm): 6 chemical-shift based assignments, quality = 0.504, support = 3.64, residual support = 31.7: * HG3 LYS+ 44 - QG2 VAL 47 4.23 +/- 0.54 27.017% * 40.1393% (0.60 3.20 33.49) = 53.429% kept QG2 ILE 48 - QG2 VAL 47 5.08 +/- 0.85 14.317% * 45.6441% (0.39 5.60 42.44) = 32.197% kept QG2 VAL 65 - QG2 VAL 47 4.32 +/- 1.46 28.849% * 7.6613% (0.34 1.09 0.97) = 10.889% kept HG3 LYS+ 66 - QG2 VAL 47 6.34 +/- 1.52 11.533% * 5.0728% (0.60 0.40 0.02) = 2.882% kept QD1 ILE 68 - QG2 VAL 47 6.99 +/- 1.11 8.098% * 1.3793% (0.28 0.24 0.02) = 0.550% kept QG1 VAL 40 - QG2 VAL 47 6.20 +/- 0.84 10.186% * 0.1032% (0.25 0.02 0.02) = 0.052% Distance limit 3.37 A violated in 0 structures by 0.14 A, kept. Peak 75 (0.73, -0.03, 22.35 ppm): 10 chemical-shift based assignments, quality = 0.814, support = 5.47, residual support = 171.9: * O HG LEU 74 - QD1 LEU 74 2.11 +/- 0.02 60.488% * 63.0283% (0.80 10.0 5.62 187.54) = 90.248% kept QG1 VAL 40 - QD1 LEU 74 3.85 +/- 0.71 17.315% * 16.6049% (0.99 1.0 4.23 38.50) = 6.806% kept QD1 ILE 68 - QD1 LEU 74 4.74 +/- 0.85 7.515% * 15.3833% (0.98 1.0 3.94 1.76) = 2.737% kept HG3 LYS+ 66 - QD1 LEU 74 7.48 +/- 1.08 1.745% * 4.7103% (0.76 1.0 1.57 1.25) = 0.195% kept HG3 LYS+ 44 - QD1 LEU 74 6.55 +/- 1.87 5.167% * 0.0602% (0.76 1.0 0.02 0.02) = 0.007% QG2 VAL 65 - QD1 LEU 74 8.13 +/- 1.25 2.134% * 0.0760% (0.96 1.0 0.02 0.02) = 0.004% QG2 THR 96 - QD1 LEU 74 6.45 +/- 1.42 3.275% * 0.0243% (0.31 1.0 0.02 0.02) = 0.002% QG2 ILE 101 - QD1 LEU 74 9.60 +/- 1.06 0.747% * 0.0449% (0.57 1.0 0.02 0.02) = 0.001% QG2 ILE 48 - QD1 LEU 74 11.31 +/- 1.20 0.435% * 0.0541% (0.68 1.0 0.02 0.02) = 0.001% QG1 VAL 65 - QD1 LEU 74 8.51 +/- 1.20 1.179% * 0.0138% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 77 (0.59, 0.58, 22.43 ppm): 1 diagonal assignment: * QD1 LEU 23 - QD1 LEU 23 (0.23) kept Peak 78 (0.58, 0.99, 22.41 ppm): 4 chemical-shift based assignments, quality = 0.048, support = 3.55, residual support = 36.8: * T QD1 LEU 23 - QG2 VAL 99 2.44 +/- 0.62 64.055% * 98.3432% (0.05 10.00 3.56 37.09) = 99.229% kept QD1 ILE 101 - QG2 VAL 99 3.31 +/- 0.98 31.659% * 1.5409% (0.01 1.00 1.55 2.21) = 0.768% kept QG2 VAL 122 - QG2 VAL 99 14.58 +/- 5.07 1.292% * 0.1001% (0.05 1.00 0.02 0.02) = 0.002% QG2 ILE 48 - QG2 VAL 99 8.25 +/- 0.96 2.994% * 0.0158% (0.01 1.00 0.02 0.02) = 0.001% Distance limit 3.24 A violated in 0 structures by 0.01 A, kept. Peak 79 (0.46, -0.03, 22.34 ppm): 2 chemical-shift based assignments, quality = 0.975, support = 5.85, residual support = 187.5: * O QD2 LEU 74 - QD1 LEU 74 2.06 +/- 0.05 77.235% * 99.9382% (0.98 10.0 5.85 187.54) = 99.982% kept QD2 LEU 43 - QD1 LEU 74 4.41 +/- 1.29 22.765% * 0.0618% (0.60 1.0 0.02 0.02) = 0.018% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 80 (0.43, 0.59, 22.44 ppm): 2 chemical-shift based assignments, quality = 0.0326, support = 0.02, residual support = 0.02: QD1 ILE 48 - QD1 LEU 23 8.00 +/- 0.82 57.171% * 50.0000% (0.03 0.02 0.02) = 57.171% kept HG12 ILE 48 - QD1 LEU 23 9.04 +/- 1.73 42.829% * 50.0000% (0.03 0.02 0.02) = 42.829% kept Distance limit 2.91 A violated in 20 structures by 4.50 A, eliminated. Peak unassigned. Peak 82 (0.29, 0.59, 22.44 ppm): 2 chemical-shift based assignments, quality = 0.24, support = 5.1, residual support = 152.4: * O T QD2 LEU 23 - QD1 LEU 23 2.03 +/- 0.07 95.924% * 99.0011% (0.24 10.0 10.00 5.11 152.45) = 99.957% kept T QG1 VAL 122 - QD1 LEU 23 13.30 +/- 4.93 4.076% * 0.9989% (0.24 1.0 10.00 0.02 0.02) = 0.043% Distance limit 2.74 A violated in 0 structures by 0.00 A, kept. Peak 86 (0.12, 0.99, 22.38 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 87 (0.11, 0.11, 22.44 ppm): 1 diagonal assignment: * QG2 VAL 47 - QG2 VAL 47 (0.92) kept Peak 88 (-0.03, -0.03, 22.35 ppm): 1 diagonal assignment: * QD1 LEU 74 - QD1 LEU 74 (1.00) kept Peak 90 (-0.30, -0.02, 22.27 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 91 (-0.43, -0.02, 22.23 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 92 (8.77, 0.96, 22.09 ppm): 8 chemical-shift based assignments, quality = 0.157, support = 5.06, residual support = 49.8: * HN VAL 62 - QG2 VAL 62 1.85 +/- 0.34 90.955% * 79.8710% (0.16 5.12 50.56) = 98.206% kept HN SER 69 - QG2 VAL 73 5.00 +/- 1.05 7.260% * 18.2018% (0.11 1.66 7.02) = 1.786% kept HN PHE 34 - QG2 VAL 62 13.70 +/- 1.46 0.345% * 0.3766% (0.19 0.02 0.02) = 0.002% HN VAL 62 - QG2 VAL 73 13.11 +/- 1.93 0.351% * 0.3450% (0.17 0.02 0.02) = 0.002% HN THR 95 - QG2 VAL 73 14.75 +/- 1.83 0.284% * 0.3101% (0.16 0.02 0.02) = 0.001% HN SER 69 - QG2 VAL 62 12.45 +/- 2.43 0.416% * 0.1986% (0.10 0.02 0.02) = 0.001% HN PHE 34 - QG2 VAL 73 17.21 +/- 1.14 0.179% * 0.4167% (0.21 0.02 0.02) = 0.001% HN THR 95 - QG2 VAL 62 15.17 +/- 2.35 0.210% * 0.2802% (0.14 0.02 0.02) = 0.001% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 93 (8.60, 1.10, 22.30 ppm): 5 chemical-shift based assignments, quality = 0.297, support = 4.79, residual support = 27.2: * HN VAL 80 - QG2 THR 79 2.22 +/- 0.26 85.491% * 71.6049% (0.30 4.95 27.39) = 94.924% kept HN THR 39 - QG2 THR 79 4.67 +/- 0.68 11.923% * 27.3870% (0.32 1.74 24.32) = 5.063% kept HN LYS+ 20 - QG2 THR 79 10.87 +/- 0.74 0.781% * 0.6894% (0.71 0.02 0.02) = 0.008% HN SER 85 - QG2 THR 79 9.79 +/- 1.10 1.317% * 0.1232% (0.13 0.02 0.02) = 0.003% HN VAL 73 - QG2 THR 79 12.78 +/- 0.78 0.489% * 0.1956% (0.20 0.02 0.02) = 0.001% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 94 (8.59, 0.95, 22.22 ppm): 8 chemical-shift based assignments, quality = 0.437, support = 4.32, residual support = 41.1: * HN VAL 73 - QG2 VAL 73 1.96 +/- 0.15 96.028% * 96.2458% (0.44 4.32 41.14) = 99.977% kept HN THR 39 - QG2 VAL 62 9.92 +/- 2.08 1.017% * 0.5561% (0.55 0.02 0.02) = 0.006% HN LYS+ 20 - QG2 VAL 73 13.02 +/- 1.56 0.813% * 0.5624% (0.55 0.02 0.02) = 0.005% HN VAL 80 - QG2 VAL 73 12.16 +/- 1.16 0.549% * 0.5415% (0.53 0.02 0.02) = 0.003% HN LYS+ 20 - QG2 VAL 62 13.47 +/- 2.07 0.410% * 0.5561% (0.55 0.02 0.02) = 0.002% HN VAL 80 - QG2 VAL 62 13.11 +/- 2.24 0.420% * 0.5355% (0.53 0.02 0.02) = 0.002% HN THR 39 - QG2 VAL 73 12.87 +/- 0.89 0.370% * 0.5624% (0.55 0.02 0.02) = 0.002% HN VAL 73 - QG2 VAL 62 13.41 +/- 2.33 0.391% * 0.4403% (0.43 0.02 0.02) = 0.002% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 95 (8.45, 4.27, 63.48 ppm): 14 chemical-shift based assignments, quality = 0.355, support = 1.0, residual support = 1.37: * O HN CYS 123 - HA VAL 122 2.27 +/- 0.11 84.857% * 98.2963% (0.35 10.0 1.00 1.37) = 99.980% kept HN ARG+ 53 - HA VAL 122 18.59 +/- 8.86 4.933% * 0.2153% (0.39 1.0 0.02 0.02) = 0.013% HN GLU- 107 - HA VAL 122 19.49 +/- 5.61 0.384% * 0.3804% (0.69 1.0 0.02 0.02) = 0.002% HN GLU- 18 - HA VAL 122 22.81 +/- 9.69 1.431% * 0.0709% (0.13 1.0 0.02 0.02) = 0.001% HN GLY 92 - HA VAL 122 26.31 +/-11.91 0.376% * 0.2550% (0.46 1.0 0.02 0.02) = 0.001% HN LYS+ 113 - HA VAL 122 12.70 +/- 2.74 0.818% * 0.1037% (0.19 1.0 0.02 0.02) = 0.001% HN LEU 74 - HA VAL 122 27.02 +/- 7.61 0.118% * 0.5192% (0.94 1.0 0.02 0.02) = 0.001% HN LYS+ 113 - HB3 SER 49 17.70 +/- 7.07 3.881% * 0.0095% (0.02 1.0 0.02 0.02) = 0.000% HN ARG+ 53 - HB3 SER 49 11.08 +/- 1.10 0.836% * 0.0197% (0.04 1.0 0.02 0.02) = 0.000% HN GLU- 18 - HB3 SER 49 10.77 +/- 3.42 1.597% * 0.0065% (0.01 1.0 0.02 0.02) = 0.000% HN LEU 74 - HB3 SER 49 17.31 +/- 0.99 0.199% * 0.0475% (0.09 1.0 0.02 0.02) = 0.000% HN GLU- 107 - HB3 SER 49 20.36 +/- 3.76 0.162% * 0.0348% (0.06 1.0 0.02 0.02) = 0.000% HN CYS 123 - HB3 SER 49 22.77 +/- 8.61 0.235% * 0.0180% (0.03 1.0 0.02 0.02) = 0.000% HN GLY 92 - HB3 SER 49 18.92 +/- 2.79 0.176% * 0.0233% (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 96 (8.48, 0.93, 22.17 ppm): 18 chemical-shift based assignments, quality = 0.0695, support = 4.47, residual support = 17.0: * HN LEU 74 - QG2 VAL 73 4.28 +/- 0.09 57.410% * 47.6723% (0.04 4.84 18.46) = 92.003% kept HN GLU- 18 - QG1 VAL 47 9.36 +/- 1.47 6.829% * 25.9211% (0.46 0.23 0.02) = 5.951% kept HN LYS+ 113 - QG2 VAL 62 15.60 +/- 5.02 2.859% * 7.7882% (0.30 0.10 0.02) = 0.748% kept HN LYS+ 113 - QG1 VAL 47 12.95 +/- 4.59 5.598% * 2.3140% (0.47 0.02 0.02) = 0.435% kept HN GLU- 10 - QG1 VAL 47 14.95 +/- 2.92 2.443% * 2.0073% (0.41 0.02 0.02) = 0.165% kept HN GLU- 107 - QG1 VAL 47 12.91 +/- 2.46 2.749% * 1.4035% (0.28 0.02 0.02) = 0.130% kept HN GLU- 18 - QG2 VAL 62 14.14 +/- 2.51 2.108% * 1.4594% (0.29 0.02 0.02) = 0.103% kept HN GLY 92 - QG1 VAL 47 15.37 +/- 1.38 1.395% * 1.9328% (0.39 0.02 0.02) = 0.091% HN LEU 74 - QG1 VAL 47 9.18 +/- 0.99 6.664% * 0.3570% (0.07 0.02 0.02) = 0.080% HN LYS+ 113 - QG2 VAL 73 19.36 +/- 4.96 1.313% * 1.2767% (0.26 0.02 0.02) = 0.056% HN LEU 74 - QG2 VAL 62 11.18 +/- 2.44 4.959% * 0.2297% (0.05 0.02 0.02) = 0.038% HN GLU- 18 - QG2 VAL 73 17.45 +/- 1.38 0.897% * 1.2514% (0.25 0.02 0.02) = 0.038% HN GLU- 107 - QG2 VAL 62 16.88 +/- 2.40 1.173% * 0.9031% (0.18 0.02 0.02) = 0.036% HN GLU- 107 - QG2 VAL 73 17.51 +/- 3.46 1.297% * 0.7744% (0.16 0.02 0.02) = 0.034% HN GLU- 10 - QG2 VAL 62 20.52 +/- 2.92 0.654% * 1.2915% (0.26 0.02 0.02) = 0.028% HN GLY 92 - QG2 VAL 62 20.54 +/- 2.29 0.598% * 1.2436% (0.25 0.02 0.02) = 0.025% HN GLY 92 - QG2 VAL 73 21.03 +/- 2.14 0.552% * 1.0664% (0.22 0.02 0.02) = 0.020% HN GLU- 10 - QG2 VAL 73 23.07 +/- 3.12 0.502% * 1.1075% (0.22 0.02 0.02) = 0.019% Distance limit 3.44 A violated in 0 structures by 0.82 A, kept. Peak 97 (8.26, 4.06, 63.54 ppm): 32 chemical-shift based assignments, quality = 0.0947, support = 5.32, residual support = 22.8: O HN SER 49 - HB2 SER 49 2.74 +/- 0.54 43.456% * 65.8973% (0.11 10.0 5.33 22.83) = 72.193% kept * O HN SER 49 - HB3 SER 49 2.85 +/- 0.41 37.969% * 28.8607% (0.05 10.0 5.35 22.83) = 27.626% kept HN GLY 58 - HB2 SER 49 11.03 +/- 2.75 2.750% * 2.1252% (0.17 1.0 0.44 0.02) = 0.147% kept HN ASN 89 - HB3 SER 85 8.78 +/- 2.45 4.389% * 0.0481% (0.08 1.0 0.02 0.02) = 0.005% HN ASP- 115 - HB2 SER 49 19.87 +/- 7.94 0.607% * 0.2370% (0.40 1.0 0.02 0.02) = 0.004% HN ASP- 115 - HA VAL 125 15.93 +/- 3.58 0.568% * 0.2270% (0.39 1.0 0.02 0.02) = 0.003% HN GLY 58 - HB3 SER 49 11.18 +/- 2.68 2.916% * 0.0427% (0.07 1.0 0.02 0.02) = 0.003% HN ASP- 115 - HB3 SER 49 19.45 +/- 8.15 0.924% * 0.1038% (0.18 1.0 0.02 0.02) = 0.002% HN GLU- 12 - HB2 SER 49 16.43 +/- 3.58 0.401% * 0.1533% (0.26 1.0 0.02 0.02) = 0.002% HN LEU 67 - HB2 SER 49 13.89 +/- 1.73 0.407% * 0.1247% (0.21 1.0 0.02 0.02) = 0.001% HN LYS+ 81 - HB3 SER 85 10.75 +/- 0.91 0.714% * 0.0674% (0.11 1.0 0.02 0.02) = 0.001% HN GLU- 12 - HA VAL 125 27.24 +/-11.11 0.314% * 0.1468% (0.25 1.0 0.02 0.02) = 0.001% HN LYS+ 81 - HA VAL 125 32.34 +/-13.05 0.360% * 0.1194% (0.20 1.0 0.02 0.02) = 0.001% HN GLU- 12 - HB3 SER 85 15.22 +/- 3.62 0.506% * 0.0829% (0.14 1.0 0.02 0.02) = 0.001% HN THR 106 - HB3 SER 85 22.31 +/- 6.71 0.300% * 0.1270% (0.22 1.0 0.02 0.02) = 0.001% HN ASP- 115 - HB3 SER 85 23.92 +/- 9.44 0.279% * 0.1281% (0.22 1.0 0.02 0.02) = 0.001% HN THR 106 - HA VAL 125 25.01 +/- 6.27 0.158% * 0.2250% (0.38 1.0 0.02 0.02) = 0.001% HN GLU- 12 - HB3 SER 49 15.35 +/- 3.53 0.498% * 0.0671% (0.11 1.0 0.02 0.02) = 0.001% HN THR 106 - HB2 SER 49 22.26 +/- 4.21 0.131% * 0.2349% (0.40 1.0 0.02 0.02) = 0.001% HN ASN 89 - HA VAL 125 29.04 +/-11.50 0.266% * 0.0852% (0.14 1.0 0.02 0.02) = 0.001% HN GLY 58 - HA VAL 125 24.17 +/- 8.71 0.230% * 0.0933% (0.16 1.0 0.02 0.02) = 0.001% HN LEU 67 - HB3 SER 49 13.73 +/- 1.40 0.348% * 0.0546% (0.09 1.0 0.02 0.02) = 0.000% HN LYS+ 81 - HB2 SER 49 18.29 +/- 1.70 0.143% * 0.1247% (0.21 1.0 0.02 0.02) = 0.000% HN LEU 67 - HB3 SER 85 15.61 +/- 1.91 0.244% * 0.0674% (0.11 1.0 0.02 0.02) = 0.000% HN THR 106 - HB3 SER 49 21.89 +/- 3.84 0.136% * 0.1029% (0.17 1.0 0.02 0.02) = 0.000% HN ASN 89 - HB2 SER 49 20.57 +/- 3.19 0.131% * 0.0890% (0.15 1.0 0.02 0.02) = 0.000% HN SER 49 - HA VAL 125 26.26 +/- 9.03 0.178% * 0.0631% (0.11 1.0 0.02 0.02) = 0.000% HN LEU 67 - HA VAL 125 29.41 +/- 8.20 0.076% * 0.1194% (0.20 1.0 0.02 0.02) = 0.000% HN LYS+ 81 - HB3 SER 49 17.48 +/- 1.87 0.164% * 0.0546% (0.09 1.0 0.02 0.02) = 0.000% HN SER 49 - HB3 SER 85 17.94 +/- 2.16 0.180% * 0.0356% (0.06 1.0 0.02 0.02) = 0.000% HN ASN 89 - HB3 SER 49 19.33 +/- 3.13 0.157% * 0.0390% (0.07 1.0 0.02 0.02) = 0.000% HN GLY 58 - HB3 SER 85 21.27 +/- 1.92 0.100% * 0.0527% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 98 (8.25, 3.99, 63.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 99 (8.23, 0.96, 22.08 ppm): 22 chemical-shift based assignments, quality = 0.111, support = 2.55, residual support = 13.5: * HN GLU- 45 - QG2 VAL 62 4.56 +/- 1.98 36.007% * 41.9777% (0.08 3.35 19.70) = 68.134% kept HN LEU 67 - QG2 VAL 73 6.52 +/- 1.24 13.837% * 27.3656% (0.18 0.94 0.10) = 17.069% kept HN SER 49 - QG2 VAL 62 6.27 +/- 1.01 13.611% * 22.8121% (0.19 0.75 0.18) = 13.996% kept HN GLY 58 - QG2 VAL 62 9.04 +/- 1.94 10.298% * 0.5767% (0.18 0.02 0.02) = 0.268% kept HN LEU 67 - QG2 VAL 62 7.64 +/- 2.47 9.206% * 0.5288% (0.16 0.02 0.02) = 0.219% kept HN LYS+ 81 - QG2 VAL 73 13.12 +/- 1.46 3.182% * 0.5852% (0.18 0.02 0.02) = 0.084% HN GLY 58 - QG2 VAL 73 16.06 +/- 2.30 1.694% * 0.6382% (0.20 0.02 0.02) = 0.049% HN SER 49 - QG2 VAL 73 15.57 +/- 1.04 0.834% * 0.6731% (0.21 0.02 0.02) = 0.025% HN GLU- 45 - QG2 VAL 73 11.85 +/- 0.84 1.840% * 0.2774% (0.09 0.02 0.02) = 0.023% HN VAL 105 - QG2 VAL 62 16.32 +/- 2.67 1.150% * 0.3944% (0.12 0.02 0.02) = 0.020% HN ASP- 115 - QG2 VAL 62 17.63 +/- 5.54 2.534% * 0.1520% (0.05 0.02 0.02) = 0.017% HN LYS+ 81 - QG2 VAL 62 15.22 +/- 2.16 0.723% * 0.5288% (0.16 0.02 0.02) = 0.017% HN VAL 94 - QG2 VAL 73 17.33 +/- 2.07 0.681% * 0.4634% (0.14 0.02 0.02) = 0.014% HN VAL 105 - QG2 VAL 73 16.68 +/- 2.62 0.688% * 0.4364% (0.14 0.02 0.02) = 0.014% HN GLU- 12 - QG2 VAL 62 18.77 +/- 2.17 0.451% * 0.4659% (0.14 0.02 0.02) = 0.009% HN VAL 94 - QG2 VAL 62 17.98 +/- 2.61 0.449% * 0.4188% (0.13 0.02 0.02) = 0.008% HN THR 106 - QG2 VAL 73 17.38 +/- 2.87 0.731% * 0.2082% (0.06 0.02 0.02) = 0.007% HN GLU- 12 - QG2 VAL 73 22.92 +/- 2.44 0.273% * 0.5156% (0.16 0.02 0.02) = 0.006% HN THR 106 - QG2 VAL 62 17.51 +/- 2.94 0.696% * 0.1882% (0.06 0.02 0.02) = 0.006% HN ALA 11 - QG2 VAL 62 19.51 +/- 2.73 0.425% * 0.2968% (0.09 0.02 0.02) = 0.006% HN ALA 11 - QG2 VAL 73 22.66 +/- 3.05 0.338% * 0.3284% (0.10 0.02 0.02) = 0.005% HN ASP- 115 - QG2 VAL 73 21.97 +/- 4.40 0.353% * 0.1682% (0.05 0.02 0.02) = 0.003% Distance limit 3.73 A violated in 0 structures by 0.31 A, kept. Peak 100 (7.85, 0.96, 22.06 ppm): 6 chemical-shift based assignments, quality = 0.0576, support = 4.77, residual support = 32.5: * HN LYS+ 63 - QG2 VAL 62 3.46 +/- 0.55 92.372% * 96.8385% (0.06 4.77 32.53) = 99.948% kept HN THR 38 - QG2 VAL 62 12.88 +/- 1.96 2.338% * 0.7217% (0.10 0.02 0.02) = 0.019% HN LYS+ 63 - QG2 VAL 73 12.35 +/- 2.02 2.949% * 0.4425% (0.06 0.02 0.02) = 0.015% HN THR 38 - QG2 VAL 73 15.91 +/- 0.91 1.129% * 0.7867% (0.11 0.02 0.02) = 0.010% HD22 ASN 89 - QG2 VAL 73 22.18 +/- 3.76 0.749% * 0.6314% (0.09 0.02 0.02) = 0.005% HD22 ASN 89 - QG2 VAL 62 21.69 +/- 2.04 0.462% * 0.5792% (0.08 0.02 0.02) = 0.003% Distance limit 3.57 A violated in 0 structures by 0.15 A, kept. Peak 101 (7.51, 0.89, 22.14 ppm): 2 chemical-shift based assignments, quality = 0.651, support = 2.96, residual support = 10.3: * HE3 TRP 51 - QG1 VAL 47 2.42 +/- 0.48 99.140% * 99.5605% (0.65 2.96 10.28) = 99.996% kept HN ASP- 82 - QG1 VAL 47 13.00 +/- 0.81 0.860% * 0.4395% (0.42 0.02 0.02) = 0.004% Distance limit 3.41 A violated in 0 structures by 0.01 A, kept. Peak 102 (7.33, 0.90, 22.16 ppm): 6 chemical-shift based assignments, quality = 0.746, support = 4.63, residual support = 83.9: * HN VAL 47 - QG1 VAL 47 3.68 +/- 0.04 42.617% * 50.4385% (0.68 5.85 112.65) = 73.524% kept HZ2 TRP 51 - QG1 VAL 47 5.37 +/- 0.73 16.992% * 15.5432% (0.93 1.32 10.28) = 9.033% kept HZ PHE 34 - QG1 VAL 47 5.32 +/- 0.90 17.239% * 14.1106% (0.93 1.20 0.61) = 8.320% kept QE PHE 34 - QG1 VAL 47 5.28 +/- 0.69 15.734% * 15.0564% (0.93 1.28 0.61) = 8.103% kept QD PHE 34 - QG1 VAL 47 7.02 +/- 0.63 6.320% * 4.6881% (0.75 0.49 0.61) = 1.013% kept HN ARG+ 84 - QG1 VAL 47 12.77 +/- 0.99 1.098% * 0.1631% (0.65 0.02 0.02) = 0.006% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 103 (6.74, 0.89, 22.15 ppm): 2 chemical-shift based assignments, quality = 0.849, support = 0.985, residual support = 10.3: * T HZ3 TRP 51 - QG1 VAL 47 3.38 +/- 0.68 93.843% * 97.9237% (0.85 10.00 0.99 10.28) = 99.861% kept T QE TYR 83 - QG1 VAL 47 9.14 +/- 0.97 6.157% * 2.0763% (0.89 10.00 0.02 0.02) = 0.139% kept Distance limit 3.71 A violated in 0 structures by 0.14 A, kept. Peak 106 (4.58, 0.95, 22.15 ppm): 6 chemical-shift based assignments, quality = 0.428, support = 2.84, residual support = 20.9: * HA LYS+ 72 - QG2 VAL 73 3.68 +/- 0.22 86.262% * 97.5493% (0.43 2.84 20.88) = 99.918% kept HA LYS+ 78 - QG2 VAL 73 10.33 +/- 1.40 8.770% * 0.5003% (0.31 0.02 0.02) = 0.052% HA LYS+ 72 - QG2 VAL 62 14.90 +/- 2.23 1.592% * 0.6798% (0.42 0.02 0.02) = 0.013% HA LYS+ 78 - QG2 VAL 62 15.50 +/- 2.36 1.429% * 0.4947% (0.31 0.02 0.02) = 0.008% HA ASP- 25 - QG2 VAL 62 15.96 +/- 1.91 1.188% * 0.3857% (0.24 0.02 0.02) = 0.005% HA ASP- 25 - QG2 VAL 73 18.73 +/- 2.04 0.758% * 0.3901% (0.24 0.02 0.02) = 0.004% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 107 (4.51, 4.09, 63.63 ppm): 21 chemical-shift based assignments, quality = 0.161, support = 0.801, residual support = 2.26: HB THR 46 - HB3 SER 49 6.03 +/- 1.14 23.587% * 64.9204% (0.17 0.95 2.65) = 80.311% kept HA CYS 123 - HA VAL 125 6.62 +/- 0.14 18.259% * 13.5888% (0.14 0.24 0.02) = 13.013% kept HB THR 46 - HB2 SER 49 6.60 +/- 1.19 16.900% * 5.2574% (0.11 0.12 2.65) = 4.660% kept HA LYS+ 55 - HA VAL 125 22.75 +/- 9.72 6.955% * 2.0240% (0.25 0.02 0.02) = 0.738% kept HA LYS+ 55 - HB3 SER 49 12.68 +/- 2.33 4.543% * 1.5730% (0.19 0.02 0.02) = 0.375% kept HA LYS+ 55 - HB2 SER 49 12.85 +/- 2.54 4.445% * 0.9900% (0.12 0.02 0.02) = 0.231% kept HA LYS+ 32 - HB3 SER 49 10.52 +/- 3.46 10.152% * 0.2427% (0.03 0.02 0.02) = 0.129% kept HB THR 79 - HA VAL 125 33.49 +/-13.05 1.332% * 1.8152% (0.22 0.02 0.02) = 0.127% kept HB THR 79 - HB3 SER 49 18.24 +/- 1.88 0.857% * 1.4107% (0.17 0.02 0.02) = 0.063% HA SER 77 - HA VAL 125 36.81 +/-11.54 0.995% * 1.1459% (0.14 0.02 0.02) = 0.060% HA CYS 123 - HB3 SER 49 24.33 +/- 8.91 1.023% * 0.8905% (0.11 0.02 0.02) = 0.048% HB THR 46 - HA VAL 125 28.19 +/- 9.31 0.494% * 1.7557% (0.22 0.02 0.02) = 0.045% HB THR 79 - HB2 SER 49 18.92 +/- 1.76 0.748% * 0.8879% (0.11 0.02 0.02) = 0.035% HA LYS+ 32 - HB2 SER 49 11.83 +/- 3.34 4.111% * 0.1528% (0.02 0.02 0.02) = 0.033% HA ALA 103 - HA VAL 125 26.72 +/- 7.64 1.141% * 0.4506% (0.06 0.02 0.02) = 0.027% HA SER 77 - HB3 SER 49 21.00 +/- 1.68 0.552% * 0.8905% (0.11 0.02 0.02) = 0.026% HA CYS 123 - HB2 SER 49 24.67 +/- 8.89 0.860% * 0.5605% (0.07 0.02 0.02) = 0.025% HA SER 77 - HB2 SER 49 21.23 +/- 1.83 0.542% * 0.5605% (0.07 0.02 0.02) = 0.016% HA ALA 103 - HB3 SER 49 21.60 +/- 2.35 0.801% * 0.3502% (0.04 0.02 0.02) = 0.015% HA LYS+ 32 - HA VAL 125 27.91 +/-10.07 0.823% * 0.3123% (0.04 0.02 0.02) = 0.013% HA ALA 103 - HB2 SER 49 21.74 +/- 2.77 0.880% * 0.2204% (0.03 0.02 0.02) = 0.010% Distance limit 3.58 A violated in 10 structures by 1.47 A, kept. Not enough quality. Peak unassigned. Peak 109 (4.28, 4.28, 63.45 ppm): 1 diagonal assignment: * HA VAL 122 - HA VAL 122 (0.88) kept Peak 110 (4.26, 0.73, 22.10 ppm): 21 chemical-shift based assignments, quality = 0.873, support = 3.29, residual support = 13.2: HA ASN 76 - QG1 VAL 40 2.58 +/- 0.85 63.367% * 34.0157% (0.78 2.69 13.30) = 53.441% kept HA GLU- 75 - QG1 VAL 40 3.79 +/- 0.87 29.983% * 62.5840% (0.98 3.98 13.03) = 46.523% kept HA GLU- 64 - QG1 VAL 40 10.73 +/- 1.58 1.093% * 0.3154% (0.98 0.02 0.02) = 0.009% HA ARG+ 84 - QG1 VAL 40 10.32 +/- 0.61 1.048% * 0.2526% (0.78 0.02 0.02) = 0.007% HA VAL 94 - QG1 VAL 40 13.03 +/- 1.43 0.691% * 0.2411% (0.75 0.02 0.02) = 0.004% HA SER 85 - QG1 VAL 40 13.21 +/- 1.08 0.484% * 0.2526% (0.78 0.02 0.02) = 0.003% HA GLU- 56 - QG1 VAL 40 16.57 +/- 2.73 0.382% * 0.3044% (0.94 0.02 0.02) = 0.003% HA PRO 52 - QG1 VAL 40 16.44 +/- 1.03 0.255% * 0.2526% (0.78 0.02 0.02) = 0.002% HA PRO 59 - QG1 VAL 40 14.79 +/- 2.00 0.382% * 0.1535% (0.48 0.02 0.02) = 0.001% HA GLU- 107 - QG1 VAL 40 19.12 +/- 2.97 0.217% * 0.2635% (0.82 0.02 0.02) = 0.001% HB3 SER 49 - QG1 VAL 40 12.52 +/- 0.99 0.515% * 0.0739% (0.23 0.02 0.02) = 0.001% HA ASN 119 - QG1 VAL 40 22.39 +/- 5.56 0.134% * 0.2635% (0.82 0.02 0.02) = 0.001% HA LEU 90 - QG1 VAL 40 18.16 +/- 1.95 0.221% * 0.1535% (0.48 0.02 0.02) = 0.001% HA ALA 11 - QG1 VAL 40 19.79 +/- 2.24 0.126% * 0.2291% (0.71 0.02 0.02) = 0.001% HA VAL 122 - QG1 VAL 40 22.89 +/- 6.42 0.139% * 0.1786% (0.55 0.02 0.02) = 0.001% HA GLU- 54 - QG1 VAL 40 18.92 +/- 2.03 0.214% * 0.0787% (0.24 0.02 0.02) = 0.000% HA LYS+ 108 - QG1 VAL 40 19.33 +/- 3.45 0.176% * 0.0787% (0.24 0.02 0.02) = 0.000% HA THR 106 - QG1 VAL 40 18.95 +/- 2.40 0.190% * 0.0702% (0.22 0.02 0.02) = 0.000% HB3 CYS 121 - QG1 VAL 40 22.70 +/- 6.31 0.128% * 0.0974% (0.30 0.02 0.02) = 0.000% HA GLU- 10 - QG1 VAL 40 20.03 +/- 2.04 0.135% * 0.0787% (0.24 0.02 0.02) = 0.000% HA CYS 121 - QG1 VAL 40 23.28 +/- 6.38 0.120% * 0.0624% (0.19 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 112 (4.18, 0.93, 22.12 ppm): 21 chemical-shift based assignments, quality = 0.269, support = 3.41, residual support = 37.9: * O T HA VAL 73 - QG2 VAL 73 2.97 +/- 0.36 54.931% * 50.2101% (0.27 10.0 10.00 3.62 41.14) = 91.994% kept T HB3 SER 49 - QG1 VAL 47 6.71 +/- 0.46 5.130% * 29.3168% (0.23 1.0 10.00 1.39 0.54) = 5.016% kept T HB3 SER 49 - QG2 VAL 62 8.14 +/- 1.16 3.488% * 14.8656% (0.27 1.0 10.00 0.61 0.18) = 1.729% kept T HA VAL 65 - QG1 VAL 47 5.48 +/- 1.74 16.813% * 1.8717% (0.26 1.0 10.00 0.08 0.97) = 1.050% kept T HA VAL 65 - QG2 VAL 62 6.74 +/- 0.81 5.519% * 0.5473% (0.30 1.0 10.00 0.02 0.16) = 0.101% kept T HA VAL 65 - QG2 VAL 73 9.71 +/- 1.35 1.864% * 0.5021% (0.27 1.0 10.00 0.02 0.02) = 0.031% T HA VAL 73 - QG1 VAL 47 9.87 +/- 1.02 1.809% * 0.4715% (0.26 1.0 10.00 0.02 0.02) = 0.028% T HA VAL 73 - QG2 VAL 62 11.67 +/- 2.38 1.395% * 0.5473% (0.30 1.0 10.00 0.02 0.02) = 0.025% T HA VAL 105 - QG1 VAL 47 13.64 +/- 2.51 0.953% * 0.2486% (0.13 1.0 10.00 0.02 0.02) = 0.008% T HB3 SER 49 - QG2 VAL 73 17.16 +/- 1.21 0.307% * 0.4497% (0.24 1.0 10.00 0.02 0.02) = 0.005% T HA VAL 105 - QG2 VAL 62 17.24 +/- 2.83 0.408% * 0.2886% (0.16 1.0 10.00 0.02 0.02) = 0.004% T HA VAL 105 - QG2 VAL 73 17.12 +/- 2.52 0.354% * 0.2648% (0.14 1.0 10.00 0.02 0.02) = 0.003% T HA VAL 87 - QG1 VAL 47 15.63 +/- 2.06 0.444% * 0.0935% (0.05 1.0 10.00 0.02 0.02) = 0.001% HA ASP- 82 - QG2 VAL 73 12.01 +/- 1.82 3.147% * 0.0112% (0.06 1.0 1.00 0.02 0.02) = 0.001% HB THR 106 - QG1 VAL 47 13.95 +/- 3.28 1.307% * 0.0249% (0.13 1.0 1.00 0.02 0.02) = 0.001% T HA VAL 87 - QG2 VAL 62 21.03 +/- 2.92 0.196% * 0.1086% (0.06 1.0 10.00 0.02 0.02) = 0.001% T HA VAL 87 - QG2 VAL 73 20.50 +/- 1.80 0.184% * 0.0996% (0.05 1.0 10.00 0.02 0.02) = 0.001% HB THR 106 - QG2 VAL 73 17.75 +/- 3.66 0.451% * 0.0265% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB THR 106 - QG2 VAL 62 17.80 +/- 3.21 0.397% * 0.0289% (0.16 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 82 - QG1 VAL 47 14.37 +/- 1.02 0.553% * 0.0105% (0.06 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 82 - QG2 VAL 62 17.28 +/- 2.38 0.350% * 0.0122% (0.07 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.05 A, kept. Peak 116 (3.85, 0.96, 22.05 ppm): 22 chemical-shift based assignments, quality = 0.0734, support = 2.82, residual support = 19.4: * HA GLU- 45 - QG2 VAL 62 3.47 +/- 1.57 54.083% * 72.3797% (0.07 1.00 2.86 19.70) = 98.677% kept HA2 GLY 114 - QG2 VAL 62 16.66 +/- 5.57 4.478% * 4.1593% (0.11 1.00 0.10 0.02) = 0.470% kept HB3 SER 77 - QG2 VAL 73 9.23 +/- 1.65 11.631% * 0.8668% (0.13 1.00 0.02 0.02) = 0.254% kept T HB3 SER 27 - QG2 VAL 62 16.67 +/- 2.43 1.424% * 5.4742% (0.08 10.00 0.02 0.02) = 0.197% kept T HB2 SER 85 - QG2 VAL 62 17.37 +/- 2.58 0.604% * 8.3315% (0.12 10.00 0.02 0.02) = 0.127% kept HA LYS+ 117 - QG2 VAL 62 18.12 +/- 6.30 2.416% * 0.8332% (0.12 1.00 0.02 0.02) = 0.051% HA GLU- 45 - QG2 VAL 73 13.14 +/- 1.07 2.623% * 0.5521% (0.08 1.00 0.02 0.02) = 0.037% HB2 SER 85 - QG2 VAL 73 15.52 +/- 1.98 1.489% * 0.9082% (0.13 1.00 0.02 0.02) = 0.034% HB3 SER 88 - QG2 VAL 73 21.89 +/- 2.86 0.999% * 0.9474% (0.14 1.00 0.02 0.02) = 0.024% HD3 PRO 116 - QG2 VAL 62 16.85 +/- 5.64 6.580% * 0.1408% (0.02 1.00 0.02 0.02) = 0.023% HD2 PRO 116 - QG2 VAL 62 16.75 +/- 5.63 5.516% * 0.1408% (0.02 1.00 0.02 0.02) = 0.020% HB3 SER 77 - QG2 VAL 62 15.63 +/- 2.42 0.818% * 0.7952% (0.11 1.00 0.02 0.02) = 0.016% HB3 SER 27 - QG2 VAL 73 18.17 +/- 1.65 0.881% * 0.5967% (0.09 1.00 0.02 0.02) = 0.013% HA2 GLY 114 - QG2 VAL 73 20.82 +/- 4.66 0.575% * 0.8668% (0.13 1.00 0.02 0.02) = 0.013% HA LYS+ 117 - QG2 VAL 73 23.09 +/- 4.76 0.491% * 0.9082% (0.13 1.00 0.02 0.02) = 0.011% HB3 SER 88 - QG2 VAL 62 21.52 +/- 3.13 0.472% * 0.8691% (0.13 1.00 0.02 0.02) = 0.010% HD3 PRO 35 - QG2 VAL 62 12.24 +/- 1.85 2.027% * 0.1822% (0.03 1.00 0.02 0.02) = 0.009% HD3 PRO 35 - QG2 VAL 73 17.47 +/- 1.42 0.949% * 0.1986% (0.03 1.00 0.02 0.02) = 0.005% HA2 GLY 92 - QG2 VAL 73 21.54 +/- 2.20 0.535% * 0.2828% (0.04 1.00 0.02 0.02) = 0.004% HA2 GLY 92 - QG2 VAL 62 21.45 +/- 2.61 0.415% * 0.2594% (0.04 1.00 0.02 0.02) = 0.003% HD2 PRO 116 - QG2 VAL 73 21.27 +/- 4.31 0.504% * 0.1535% (0.02 1.00 0.02 0.02) = 0.002% HD3 PRO 116 - QG2 VAL 73 21.43 +/- 4.15 0.489% * 0.1535% (0.02 1.00 0.02 0.02) = 0.002% Distance limit 3.34 A violated in 2 structures by 0.55 A, kept. Peak 119 (3.72, -0.04, 22.26 ppm): 5 chemical-shift based assignments, quality = 0.7, support = 3.91, residual support = 61.8: * T HB3 SER 69 - QD1 LEU 74 2.45 +/- 0.57 87.281% * 99.7984% (0.70 10.00 3.91 61.81) = 99.992% kept HA LEU 43 - QD1 LEU 74 7.47 +/- 1.50 8.817% * 0.0585% (0.41 1.00 0.02 0.02) = 0.006% HA LYS+ 81 - QD1 LEU 74 9.26 +/- 1.12 2.067% * 0.0636% (0.45 1.00 0.02 0.02) = 0.002% HB2 TRP 51 - QD1 LEU 74 11.67 +/- 1.49 1.243% * 0.0537% (0.38 1.00 0.02 0.02) = 0.001% HD3 PRO 104 - QD1 LEU 74 16.13 +/- 2.42 0.592% * 0.0258% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 126 (3.59, 3.58, 63.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 132 (3.45, 0.96, 22.08 ppm): 12 chemical-shift based assignments, quality = 0.182, support = 3.41, residual support = 50.1: * O T HA VAL 62 - QG2 VAL 62 2.70 +/- 0.28 69.270% * 87.0018% (0.18 10.0 10.00 3.44 50.56) = 98.874% kept HA ILE 48 - QG2 VAL 62 5.50 +/- 1.28 17.131% * 2.6251% (0.12 1.0 1.00 0.96 20.81) = 0.738% kept T HA VAL 40 - QG2 VAL 73 8.90 +/- 0.68 2.238% * 4.4708% (0.21 1.0 10.00 0.09 0.02) = 0.164% kept HA1 GLY 71 - QG2 VAL 73 7.05 +/- 0.51 4.329% * 1.9416% (0.11 1.0 1.00 0.76 0.02) = 0.138% kept T HA VAL 40 - QG2 VAL 62 9.04 +/- 2.27 2.631% * 0.9177% (0.19 1.0 10.00 0.02 0.02) = 0.040% T HA VAL 80 - QG2 VAL 73 11.33 +/- 1.21 1.162% * 0.9689% (0.20 1.0 10.00 0.02 0.02) = 0.018% T HA VAL 62 - QG2 VAL 73 11.83 +/- 2.13 1.002% * 0.9413% (0.20 1.0 10.00 0.02 0.02) = 0.015% T HA VAL 80 - QG2 VAL 62 13.01 +/- 2.17 0.738% * 0.8955% (0.19 1.0 10.00 0.02 0.02) = 0.011% HA ILE 48 - QG2 VAL 73 14.54 +/- 1.20 0.486% * 0.0594% (0.12 1.0 1.00 0.02 0.02) = 0.000% HD3 PRO 31 - QG2 VAL 62 15.66 +/- 2.25 0.420% * 0.0628% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 71 - QG2 VAL 62 16.18 +/- 2.08 0.379% * 0.0472% (0.10 1.0 1.00 0.02 0.02) = 0.000% HD3 PRO 31 - QG2 VAL 73 20.51 +/- 2.20 0.213% * 0.0679% (0.14 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 133 (3.45, 0.73, 22.14 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 4.0, residual support = 59.9: * O T HA VAL 40 - QG1 VAL 40 2.61 +/- 0.23 88.606% * 98.4455% (0.98 10.0 10.00 4.00 59.93) = 99.964% kept T HA VAL 62 - QG1 VAL 40 9.41 +/- 1.92 2.213% * 0.8389% (0.84 1.0 10.00 0.02 0.02) = 0.021% HA VAL 80 - QG1 VAL 40 6.50 +/- 0.67 6.359% * 0.0969% (0.96 1.0 1.00 0.02 0.02) = 0.007% T HA ILE 48 - QG1 VAL 40 11.37 +/- 1.03 1.118% * 0.4889% (0.49 1.0 10.00 0.02 0.02) = 0.006% HA1 GLY 71 - QG1 VAL 40 10.65 +/- 0.39 1.352% * 0.0569% (0.57 1.0 1.00 0.02 0.02) = 0.001% HD3 PRO 31 - QG1 VAL 40 17.24 +/- 1.23 0.352% * 0.0729% (0.73 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 138 (3.08, 0.89, 22.12 ppm): 3 chemical-shift based assignments, quality = 0.756, support = 4.22, residual support = 110.3: * O T HA VAL 47 - QG1 VAL 47 2.35 +/- 0.15 59.083% * 96.5739% (0.77 10.0 10.00 4.24 112.65) = 97.678% kept HB3 TRP 51 - QG1 VAL 47 3.41 +/- 1.35 39.920% * 3.3973% (0.16 1.0 1.00 3.36 10.28) = 2.322% kept HB3 ASP- 25 - QG1 VAL 47 9.53 +/- 1.16 0.997% * 0.0288% (0.23 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 139 (2.84, 0.93, 22.15 ppm): 9 chemical-shift based assignments, quality = 0.281, support = 0.02, residual support = 0.02: HB3 ASN 76 - QG2 VAL 73 8.04 +/- 1.38 42.520% * 17.1871% (0.28 0.02 0.02) = 48.055% kept HB3 ASN 76 - QG2 VAL 62 11.99 +/- 2.71 18.527% * 19.4512% (0.31 0.02 0.02) = 23.697% kept HB3 ASN 76 - QG1 VAL 47 13.67 +/- 0.96 9.478% * 22.8707% (0.37 0.02 0.02) = 14.255% kept HB3 ASN 119 - QG1 VAL 47 18.02 +/- 4.99 6.402% * 12.0328% (0.19 0.02 0.02) = 5.066% kept HB3 ASN 119 - QG2 VAL 62 19.77 +/- 5.40 6.421% * 10.2337% (0.17 0.02 0.02) = 4.321% kept HB3 ASN 119 - QG2 VAL 73 23.94 +/- 5.41 3.018% * 9.0425% (0.15 0.02 0.02) = 1.795% kept HB3 ASN 89 - QG1 VAL 47 16.33 +/- 1.91 6.472% * 3.5288% (0.06 0.02 0.02) = 1.502% kept HB3 ASN 89 - QG2 VAL 73 22.09 +/- 3.61 4.495% * 2.6519% (0.04 0.02 0.02) = 0.784% kept HB3 ASN 89 - QG2 VAL 62 21.49 +/- 2.29 2.666% * 3.0012% (0.05 0.02 0.02) = 0.526% kept Distance limit 3.80 A violated in 20 structures by 3.75 A, eliminated. Peak unassigned. Peak 140 (2.48, 0.73, 22.13 ppm): 6 chemical-shift based assignments, quality = 0.944, support = 4.0, residual support = 59.9: O HB VAL 40 - QG1 VAL 40 2.11 +/- 0.02 96.124% * 99.7121% (0.94 10.0 4.00 59.93) = 99.998% kept HG3 GLU- 45 - QG1 VAL 40 7.39 +/- 0.65 2.417% * 0.0396% (0.37 1.0 0.02 0.02) = 0.001% HG3 PRO 35 - QG1 VAL 40 12.58 +/- 1.22 0.516% * 0.0914% (0.87 1.0 0.02 0.02) = 0.000% HB3 PRO 59 - QG1 VAL 40 13.62 +/- 2.38 0.646% * 0.0209% (0.20 1.0 0.02 0.02) = 0.000% HG3 MET 118 - QG1 VAL 40 23.57 +/- 4.70 0.098% * 0.0914% (0.87 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - QG1 VAL 40 17.80 +/- 3.80 0.199% * 0.0446% (0.42 1.0 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 142 (2.46, 0.96, 22.04 ppm): 10 chemical-shift based assignments, quality = 0.12, support = 2.9, residual support = 19.6: * HG3 GLU- 45 - QG2 VAL 62 4.42 +/- 2.19 54.317% * 96.4624% (0.12 2.91 19.70) = 99.600% kept HG2 PRO 112 - QG2 VAL 62 15.25 +/- 3.92 7.149% * 1.6749% (0.06 0.10 0.02) = 0.228% kept HG3 GLU- 45 - QG2 VAL 73 12.79 +/- 0.99 4.809% * 0.7499% (0.14 0.02 0.02) = 0.069% HB VAL 40 - QG2 VAL 73 8.31 +/- 1.02 18.189% * 0.1670% (0.03 0.02 0.02) = 0.058% HB VAL 40 - QG2 VAL 62 10.10 +/- 2.50 5.729% * 0.1475% (0.03 0.02 0.02) = 0.016% HG2 PRO 112 - QG2 VAL 73 18.10 +/- 4.53 2.097% * 0.3624% (0.07 0.02 0.02) = 0.014% HG3 PRO 35 - QG2 VAL 62 12.93 +/- 2.25 3.377% * 0.1022% (0.02 0.02 0.02) = 0.007% HG3 MET 118 - QG2 VAL 62 20.59 +/- 5.02 2.059% * 0.1022% (0.02 0.02 0.02) = 0.004% HG3 PRO 35 - QG2 VAL 73 18.85 +/- 1.60 1.505% * 0.1157% (0.02 0.02 0.02) = 0.003% HG3 MET 118 - QG2 VAL 73 25.40 +/- 4.05 0.768% * 0.1157% (0.02 0.02 0.02) = 0.002% Distance limit 3.41 A violated in 5 structures by 1.08 A, kept. Peak 143 (2.23, 4.28, 63.44 ppm): 28 chemical-shift based assignments, quality = 0.102, support = 1.44, residual support = 23.5: T HB2 GLU- 50 - HB3 SER 49 4.13 +/- 0.47 32.146% * 60.9366% (0.07 10.00 1.60 26.71) = 87.566% kept T HB3 GLU- 45 - HB3 SER 49 7.22 +/- 1.55 10.706% * 16.3688% (0.06 10.00 0.45 0.83) = 7.834% kept T HB2 PRO 52 - HA VAL 122 18.60 +/- 8.89 7.773% * 10.3537% (0.92 10.00 0.02 0.10) = 3.597% kept HG3 GLU- 18 - HA VAL 122 23.89 +/-11.07 6.809% * 0.9306% (0.83 1.00 0.02 0.02) = 0.283% kept HG3 GLN 102 - HA VAL 122 21.53 +/- 7.65 3.140% * 1.0014% (0.89 1.00 0.02 0.02) = 0.141% kept HA1 GLY 58 - HA VAL 122 19.13 +/- 8.10 3.677% * 0.7535% (0.67 1.00 0.02 0.02) = 0.124% kept HG2 PRO 112 - HA VAL 122 14.19 +/- 4.27 2.068% * 1.0370% (0.92 1.00 0.02 0.02) = 0.096% HG3 GLU- 109 - HA VAL 122 17.97 +/- 5.54 1.430% * 1.0354% (0.92 1.00 0.02 0.02) = 0.066% HG3 GLN 16 - HA VAL 122 21.00 +/- 8.07 1.547% * 0.7535% (0.67 1.00 0.02 0.02) = 0.052% HB2 GLU- 50 - HA VAL 122 21.15 +/- 8.38 0.921% * 0.8667% (0.77 1.00 0.02 0.02) = 0.036% HG3 GLN 16 - HB3 SER 49 10.55 +/- 4.98 10.866% * 0.0662% (0.06 1.00 0.02 0.02) = 0.032% HG3 MET 126 - HA VAL 122 13.80 +/- 1.36 0.971% * 0.6294% (0.56 1.00 0.02 0.02) = 0.027% HB3 ASN 15 - HA VAL 122 23.44 +/- 9.74 1.045% * 0.5459% (0.49 1.00 0.02 0.02) = 0.026% HG3 MET 97 - HA VAL 122 23.67 +/- 8.64 0.456% * 0.7535% (0.67 1.00 0.02 0.02) = 0.015% HG3 GLU- 10 - HA VAL 122 26.45 +/-10.75 0.480% * 0.7128% (0.63 1.00 0.02 0.02) = 0.015% HA1 GLY 58 - HB3 SER 49 11.33 +/- 2.50 4.685% * 0.0662% (0.06 1.00 0.02 0.02) = 0.014% T HG3 GLU- 10 - HB3 SER 49 18.88 +/- 3.79 0.452% * 0.6262% (0.06 10.00 0.02 0.02) = 0.013% T HG3 GLU- 109 - HB3 SER 49 21.02 +/- 4.20 0.311% * 0.9096% (0.08 10.00 0.02 0.02) = 0.013% HB3 GLU- 45 - HA VAL 122 24.75 +/- 7.56 0.264% * 0.8309% (0.74 1.00 0.02 0.02) = 0.010% HG3 GLU- 107 - HA VAL 122 20.47 +/- 6.42 1.356% * 0.1601% (0.14 1.00 0.02 0.02) = 0.010% HB2 PRO 52 - HB3 SER 49 10.37 +/- 1.14 2.339% * 0.0910% (0.08 1.00 0.02 0.02) = 0.010% HG3 GLU- 18 - HB3 SER 49 12.57 +/- 2.65 1.363% * 0.0818% (0.07 1.00 0.02 0.02) = 0.005% HG2 PRO 112 - HB3 SER 49 17.45 +/- 6.00 0.903% * 0.0911% (0.08 1.00 0.02 0.02) = 0.004% HB3 ASN 15 - HB3 SER 49 13.31 +/- 3.59 1.573% * 0.0480% (0.04 1.00 0.02 0.02) = 0.003% HG3 MET 97 - HB3 SER 49 13.65 +/- 1.56 0.988% * 0.0662% (0.06 1.00 0.02 0.02) = 0.003% HG3 GLN 102 - HB3 SER 49 18.41 +/- 3.24 0.612% * 0.0880% (0.08 1.00 0.02 0.02) = 0.002% HG3 MET 126 - HB3 SER 49 30.01 +/-10.11 0.810% * 0.0553% (0.05 1.00 0.02 0.02) = 0.002% T HG3 GLU- 107 - HB3 SER 49 21.28 +/- 4.31 0.311% * 0.1407% (0.01 10.00 0.02 0.02) = 0.002% Distance limit 3.44 A violated in 0 structures by 0.52 A, kept. Peak 144 (2.04, 0.95, 22.08 ppm): 26 chemical-shift based assignments, quality = 0.0667, support = 2.73, residual support = 42.1: * O T HB VAL 62 - QG2 VAL 62 2.12 +/- 0.01 72.369% * 17.9351% (0.04 10.0 10.00 2.86 50.56) = 78.380% kept HB2 GLU- 45 - QG2 VAL 62 4.82 +/- 1.47 11.979% * 15.4326% (0.19 1.0 1.00 3.61 19.70) = 11.164% kept T HB3 GLU- 75 - QG2 VAL 73 6.20 +/- 1.09 4.194% * 18.8910% (0.15 1.0 10.00 0.55 0.15) = 4.785% kept T HB3 GLU- 64 - QG2 VAL 62 6.98 +/- 0.54 2.279% * 33.2725% (0.13 1.0 10.00 1.15 4.88) = 4.579% kept HG3 GLU- 64 - QG2 VAL 62 6.35 +/- 0.89 3.361% * 4.5341% (0.16 1.0 1.00 1.22 4.88) = 0.920% kept T HG2 PRO 112 - QG2 VAL 62 15.25 +/- 3.92 0.331% * 3.5422% (0.15 1.0 10.00 0.10 0.02) = 0.071% T HB3 GLU- 64 - QG2 VAL 73 12.16 +/- 1.78 0.531% * 0.6133% (0.14 1.0 10.00 0.02 0.02) = 0.020% T HB3 LYS+ 110 - QG2 VAL 62 17.14 +/- 3.94 0.276% * 0.9883% (0.22 1.0 10.00 0.02 0.02) = 0.016% T HB3 GLU- 75 - QG2 VAL 62 13.32 +/- 2.09 0.365% * 0.6481% (0.14 1.0 10.00 0.02 0.02) = 0.014% T HG2 PRO 116 - QG2 VAL 62 16.26 +/- 6.05 0.478% * 0.2847% (0.06 1.0 10.00 0.02 0.02) = 0.008% T HG2 PRO 112 - QG2 VAL 73 18.10 +/- 4.53 0.189% * 0.7164% (0.16 1.0 10.00 0.02 0.02) = 0.008% T HB VAL 62 - QG2 VAL 73 11.70 +/- 2.72 0.636% * 0.1897% (0.04 1.0 10.00 0.02 0.02) = 0.007% T HG3 PRO 86 - QG2 VAL 73 19.16 +/- 1.70 0.109% * 1.0001% (0.22 1.0 10.00 0.02 0.02) = 0.007% T HG3 PRO 86 - QG2 VAL 62 20.17 +/- 3.02 0.113% * 0.9454% (0.21 1.0 10.00 0.02 0.02) = 0.006% HB3 LYS+ 110 - QG2 VAL 73 19.37 +/- 5.68 0.446% * 0.1046% (0.23 1.0 1.00 0.02 0.02) = 0.003% HB3 GLU- 54 - QG2 VAL 62 13.65 +/- 3.22 0.602% * 0.0703% (0.16 1.0 1.00 0.02 0.02) = 0.003% T HG2 PRO 116 - QG2 VAL 73 21.03 +/- 4.46 0.133% * 0.3012% (0.07 1.0 10.00 0.02 0.02) = 0.002% HG3 GLU- 64 - QG2 VAL 73 12.66 +/- 1.84 0.412% * 0.0787% (0.17 1.0 1.00 0.02 0.02) = 0.002% HB2 GLU- 45 - QG2 VAL 73 14.43 +/- 0.91 0.240% * 0.0905% (0.20 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 54 - QG2 VAL 73 19.78 +/- 2.89 0.130% * 0.0744% (0.16 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 31 - QG2 VAL 62 17.20 +/- 1.65 0.152% * 0.0498% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 107 - QG2 VAL 73 17.79 +/- 3.42 0.199% * 0.0334% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 107 - QG2 VAL 62 17.18 +/- 2.53 0.202% * 0.0316% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 10 - QG2 VAL 62 19.90 +/- 2.88 0.110% * 0.0580% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 10 - QG2 VAL 73 22.63 +/- 3.18 0.079% * 0.0613% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - QG2 VAL 73 20.86 +/- 1.87 0.086% * 0.0527% (0.12 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 145 (1.66, 4.28, 63.54 ppm): 20 chemical-shift based assignments, quality = 0.751, support = 0.02, residual support = 0.0324: T HB3 MET 126 - HA VAL 122 12.89 +/- 1.44 5.963% * 33.6374% (0.88 10.00 0.02 0.02) = 41.594% kept T HG3 ARG+ 84 - HA VAL 122 27.44 +/-11.78 4.262% * 36.1968% (0.95 10.00 0.02 0.02) = 31.988% kept T HG2 PRO 52 - HA VAL 122 18.19 +/- 9.08 10.058% * 6.5686% (0.17 10.00 0.02 0.10) = 13.701% kept HD3 LYS+ 55 - HA VAL 122 18.74 +/- 7.73 6.707% * 1.4077% (0.37 1.00 0.02 0.02) = 1.958% kept T HB3 MET 126 - HB3 SER 49 28.93 +/-10.09 4.864% * 1.9377% (0.05 10.00 0.02 0.02) = 1.955% kept HB3 LYS+ 81 - HA VAL 122 29.98 +/-12.00 2.719% * 2.8664% (0.75 1.00 0.02 0.02) = 1.616% kept HB ILE 100 - HA VAL 122 22.68 +/- 7.11 1.929% * 3.7175% (0.98 1.00 0.02 0.02) = 1.487% kept T HG3 ARG+ 84 - HB3 SER 49 17.79 +/- 1.87 2.225% * 2.0851% (0.05 10.00 0.02 0.02) = 0.962% kept HB3 MET 97 - HA VAL 122 23.77 +/- 8.72 1.240% * 3.5480% (0.93 1.00 0.02 0.02) = 0.912% kept T HG2 PRO 52 - HB3 SER 49 10.60 +/- 1.19 10.766% * 0.3784% (0.01 10.00 0.02 0.02) = 0.845% kept HG13 ILE 19 - HA VAL 122 22.98 +/- 9.17 3.234% * 1.0428% (0.27 1.00 0.02 0.02) = 0.699% kept HG2 ARG+ 22 - HA VAL 122 22.07 +/- 7.00 1.787% * 1.8257% (0.48 1.00 0.02 0.02) = 0.676% kept HB3 LYS+ 66 - HA VAL 122 25.17 +/- 5.95 0.686% * 3.7424% (0.98 1.00 0.02 0.02) = 0.533% kept HB ILE 100 - HB3 SER 49 15.59 +/- 2.80 5.926% * 0.2141% (0.06 1.00 0.02 0.47) = 0.263% kept HD3 LYS+ 55 - HB3 SER 49 11.03 +/- 3.21 11.342% * 0.0811% (0.02 1.00 0.02 0.02) = 0.191% kept HG13 ILE 19 - HB3 SER 49 10.07 +/- 1.93 14.507% * 0.0601% (0.02 1.00 0.02 0.02) = 0.181% kept HB3 MET 97 - HB3 SER 49 14.24 +/- 0.87 4.009% * 0.2044% (0.05 1.00 0.02 0.02) = 0.170% kept HB3 LYS+ 66 - HB3 SER 49 14.98 +/- 1.88 3.468% * 0.2156% (0.06 1.00 0.02 0.02) = 0.155% kept HG2 ARG+ 22 - HB3 SER 49 16.44 +/- 1.56 2.690% * 0.1052% (0.03 1.00 0.02 0.02) = 0.059% HB3 LYS+ 81 - HB3 SER 49 19.41 +/- 2.17 1.618% * 0.1651% (0.04 1.00 0.02 0.02) = 0.055% Distance limit 3.69 A violated in 17 structures by 3.12 A, eliminated. Peak unassigned. Peak 147 (1.19, -0.03, 22.24 ppm): 6 chemical-shift based assignments, quality = 0.725, support = 6.2, residual support = 180.6: * O HB2 LEU 74 - QD1 LEU 74 2.87 +/- 0.36 44.698% * 94.3017% (0.75 10.0 6.31 187.54) = 95.623% kept HB2 LEU 67 - QD1 LEU 74 3.42 +/- 1.18 34.605% * 5.5499% (0.22 1.0 3.94 29.63) = 4.357% kept HB2 LEU 43 - QD1 LEU 74 5.45 +/- 1.53 17.816% * 0.0464% (0.37 1.0 0.02 0.02) = 0.019% QG2 THR 106 - QD1 LEU 74 14.10 +/- 2.82 0.638% * 0.0594% (0.47 1.0 0.02 0.02) = 0.001% HB3 ARG+ 22 - QD1 LEU 74 9.32 +/- 1.42 1.364% * 0.0174% (0.14 1.0 0.02 0.02) = 0.001% HG3 PRO 59 - QD1 LEU 74 12.58 +/- 2.27 0.879% * 0.0251% (0.20 1.0 0.02 0.02) = 0.001% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 150 (0.90, -0.03, 22.25 ppm): 10 chemical-shift based assignments, quality = 0.878, support = 5.66, residual support = 32.9: * QD1 LEU 67 - QD1 LEU 74 3.21 +/- 1.00 37.172% * 43.6341% (0.89 5.52 29.63) = 49.429% kept QG2 VAL 40 - QD1 LEU 74 3.29 +/- 0.79 32.992% * 47.1191% (0.91 5.86 38.50) = 47.375% kept HG12 ILE 68 - QD1 LEU 74 5.13 +/- 0.91 12.156% * 8.4661% (0.20 4.72 1.76) = 3.136% kept QG1 VAL 80 - QD1 LEU 74 6.05 +/- 1.09 6.528% * 0.1290% (0.73 0.02 0.02) = 0.026% QG1 VAL 47 - QD1 LEU 74 7.12 +/- 1.16 2.891% * 0.1608% (0.91 0.02 0.02) = 0.014% QG2 VAL 125 - QD1 LEU 74 20.21 +/- 7.28 2.985% * 0.0723% (0.41 0.02 0.02) = 0.007% QG2 VAL 80 - QD1 LEU 74 7.51 +/- 0.99 3.035% * 0.0605% (0.34 0.02 0.02) = 0.006% QG2 VAL 87 - QD1 LEU 74 12.79 +/- 1.70 0.684% * 0.1608% (0.91 0.02 0.02) = 0.003% HG3 LYS+ 117 - QD1 LEU 74 19.53 +/- 6.01 0.563% * 0.1525% (0.86 0.02 0.02) = 0.003% HG3 LYS+ 110 - QD1 LEU 74 18.12 +/- 5.16 0.994% * 0.0448% (0.25 0.02 0.02) = 0.001% Distance limit 3.30 A violated in 0 structures by 0.01 A, kept. Peak 154 (0.12, 0.90, 22.11 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 4.79, residual support = 112.7: * O T QG2 VAL 47 - QG1 VAL 47 2.02 +/- 0.06 100.000% *100.0000% (0.98 10.0 10.00 4.79 112.65) = 100.000% kept Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 155 (-0.03, 0.72, 22.14 ppm): 1 chemical-shift based assignment, quality = 0.88, support = 4.23, residual support = 38.5: T QD1 LEU 74 - QG1 VAL 40 3.85 +/- 0.71 100.000% *100.0000% (0.88 10.00 4.23 38.50) = 100.000% kept Distance limit 3.81 A violated in 0 structures by 0.29 A, kept. Peak 157 (8.96, 0.70, 21.70 ppm): 12 chemical-shift based assignments, quality = 0.474, support = 2.7, residual support = 11.1: * HN MET 97 - QG2 THR 96 3.36 +/- 0.44 25.739% * 21.9156% (0.55 2.73 8.01) = 40.768% kept HN THR 96 - QG2 THR 96 3.44 +/- 0.46 23.097% * 17.1275% (0.31 3.73 26.36) = 28.591% kept HN ILE 19 - QG2 VAL 94 5.11 +/- 0.99 8.496% * 20.5087% (0.54 2.60 0.38) = 12.593% kept HN THR 96 - QG2 VAL 94 5.50 +/- 1.12 8.122% * 10.4382% (0.42 1.70 0.22) = 6.128% kept HN LEU 17 - QG2 VAL 94 6.77 +/- 1.79 7.933% * 9.6082% (0.73 0.90 4.00) = 5.509% kept HN PHE 21 - QG2 VAL 94 6.53 +/- 1.88 8.690% * 4.2778% (0.33 0.88 0.02) = 2.687% kept HN ARG+ 22 - QG2 THR 96 6.69 +/- 1.54 4.895% * 3.1819% (0.36 0.61 0.11) = 1.126% kept HN PHE 21 - QG2 THR 96 6.60 +/- 1.12 4.167% * 3.0141% (0.25 0.83 0.02) = 0.908% kept HN MET 97 - QG2 VAL 94 6.53 +/- 1.31 4.488% * 2.6659% (0.74 0.25 0.02) = 0.865% kept HN ARG+ 22 - QG2 VAL 94 9.42 +/- 2.02 1.660% * 3.4035% (0.48 0.49 0.02) = 0.408% kept HN ILE 19 - QG2 THR 96 8.62 +/- 0.62 1.515% * 3.6996% (0.40 0.63 1.58) = 0.405% kept HN LEU 17 - QG2 THR 96 10.85 +/- 1.87 1.197% * 0.1590% (0.54 0.02 0.02) = 0.014% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 158 (8.78, 1.11, 21.74 ppm): 12 chemical-shift based assignments, quality = 0.161, support = 4.93, residual support = 31.4: * HN THR 95 - QG2 THR 95 3.60 +/- 0.17 40.458% * 52.2931% (0.18 4.79 32.04) = 53.640% kept HN VAL 62 - QG2 THR 61 3.62 +/- 0.24 39.968% * 45.6742% (0.14 5.11 30.81) = 46.282% kept HN SER 69 - QG2 THR 95 8.28 +/- 1.38 4.588% * 0.1932% (0.16 0.02 0.02) = 0.022% HN PHE 34 - QG2 THR 95 7.37 +/- 0.97 5.757% * 0.1261% (0.10 0.02 0.02) = 0.018% HN THR 95 - QG2 THR 79 10.26 +/- 1.41 2.295% * 0.1687% (0.14 0.02 0.02) = 0.010% HN PHE 34 - QG2 THR 79 9.54 +/- 1.30 2.655% * 0.0974% (0.08 0.02 0.02) = 0.007% HN SER 69 - QG2 THR 79 10.96 +/- 1.13 1.578% * 0.1493% (0.12 0.02 0.02) = 0.006% HN SER 69 - QG2 THR 61 15.69 +/- 1.01 0.508% * 0.4132% (0.33 0.02 0.02) = 0.005% HN THR 95 - QG2 THR 61 18.41 +/- 1.39 0.331% * 0.4669% (0.38 0.02 0.02) = 0.004% HN PHE 34 - QG2 THR 61 16.78 +/- 1.32 0.435% * 0.2697% (0.22 0.02 0.02) = 0.003% HN VAL 62 - QG2 THR 95 14.67 +/- 2.15 0.834% * 0.0836% (0.07 0.02 0.02) = 0.002% HN VAL 62 - QG2 THR 79 15.33 +/- 1.76 0.593% * 0.0646% (0.05 0.02 0.02) = 0.001% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 159 (8.79, 0.69, 21.70 ppm): 8 chemical-shift based assignments, quality = 0.801, support = 4.89, residual support = 29.6: * HN THR 95 - QG2 VAL 94 3.63 +/- 0.49 61.207% * 81.8128% (0.82 4.98 30.04) = 95.739% kept HN THR 95 - QG2 THR 96 6.35 +/- 0.45 12.604% * 17.4729% (0.29 2.98 19.45) = 4.211% kept HN SER 69 - QG2 THR 96 8.67 +/- 1.70 7.874% * 0.1353% (0.34 0.02 0.02) = 0.020% HN PHE 34 - QG2 VAL 94 7.13 +/- 1.43 13.218% * 0.0689% (0.17 0.02 0.02) = 0.017% HN SER 69 - QG2 VAL 94 13.68 +/- 1.73 1.396% * 0.3799% (0.95 0.02 0.02) = 0.010% HN ASN 57 - QG2 VAL 94 16.81 +/- 2.55 0.831% * 0.0779% (0.20 0.02 0.02) = 0.001% HN PHE 34 - QG2 THR 96 11.45 +/- 0.82 2.113% * 0.0245% (0.06 0.02 0.02) = 0.001% HN ASN 57 - QG2 THR 96 16.75 +/- 1.76 0.757% * 0.0277% (0.07 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.23 A, kept. Peak 160 (8.61, 0.68, 21.70 ppm): 8 chemical-shift based assignments, quality = 0.639, support = 2.86, residual support = 5.39: * HN LYS+ 20 - QG2 VAL 94 4.87 +/- 1.19 26.398% * 69.4545% (0.78 2.79 6.26) = 74.367% kept HN LYS+ 20 - QG2 THR 96 5.15 +/- 0.46 20.633% * 26.7578% (0.24 3.46 3.14) = 22.393% kept HN SER 85 - QG2 VAL 94 5.12 +/- 1.77 23.455% * 1.7193% (0.36 0.15 0.02) = 1.636% kept HN SER 85 - QG2 THR 96 6.11 +/- 2.69 22.588% * 1.7257% (0.11 0.48 1.53) = 1.581% kept HN VAL 80 - QG2 VAL 94 10.80 +/- 1.89 2.042% * 0.1231% (0.19 0.02 0.02) = 0.010% HN THR 39 - QG2 VAL 94 12.37 +/- 1.44 1.292% * 0.1385% (0.22 0.02 0.02) = 0.007% HN VAL 80 - QG2 THR 96 10.64 +/- 1.97 2.406% * 0.0382% (0.06 0.02 0.02) = 0.004% HN THR 39 - QG2 THR 96 13.03 +/- 1.47 1.187% * 0.0429% (0.07 0.02 0.02) = 0.002% Distance limit 3.82 A violated in 0 structures by 0.10 A, kept. Peak 161 (8.27, 1.17, 21.82 ppm): 5 chemical-shift based assignments, quality = 0.479, support = 2.93, residual support = 21.9: * HN THR 106 - QG2 THR 106 2.71 +/- 0.74 78.897% * 96.8652% (0.48 2.94 21.97) = 99.786% kept HN ASP- 28 - QG2 THR 106 12.84 +/- 4.11 11.712% * 0.8208% (0.60 0.02 0.02) = 0.126% kept HN ASN 89 - QG2 THR 106 21.60 +/- 6.87 3.494% * 1.2801% (0.93 0.02 0.02) = 0.058% HN ALA 91 - QG2 THR 106 22.28 +/- 6.83 4.393% * 0.2678% (0.19 0.02 0.02) = 0.015% HN ASP- 115 - QG2 THR 106 14.48 +/- 3.57 1.503% * 0.7661% (0.56 0.02 0.02) = 0.015% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 162 (7.99, -0.11, 21.90 ppm): 4 chemical-shift based assignments, quality = 0.948, support = 7.4, residual support = 200.3: * HN LEU 43 - QD1 LEU 43 3.03 +/- 0.48 97.133% * 99.6998% (0.95 7.40 200.30) = 99.998% kept HN SER 27 - QD1 LEU 43 13.28 +/- 0.92 1.506% * 0.0612% (0.22 0.02 0.02) = 0.001% HN LYS+ 111 - QD1 LEU 43 16.92 +/- 3.79 1.019% * 0.0612% (0.22 0.02 0.02) = 0.001% HN MET 126 - QD1 LEU 43 24.71 +/- 8.15 0.343% * 0.1778% (0.63 0.02 0.02) = 0.001% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 163 (7.80, 1.32, 21.76 ppm): 5 chemical-shift based assignments, quality = 0.645, support = 5.77, residual support = 34.6: * HN THR 46 - QG2 THR 46 2.85 +/- 0.66 92.359% * 98.5948% (0.65 5.77 34.65) = 99.972% kept HN LYS+ 55 - QG2 THR 46 11.50 +/- 1.44 2.202% * 0.4229% (0.80 0.02 0.02) = 0.010% HN ALA 93 - QG2 THR 46 12.51 +/- 1.89 1.581% * 0.5270% (1.00 0.02 0.02) = 0.009% HN VAL 87 - QG2 THR 46 13.38 +/- 2.19 1.507% * 0.3628% (0.69 0.02 0.02) = 0.006% HN LYS+ 63 - QG2 THR 46 10.22 +/- 1.04 2.352% * 0.0925% (0.17 0.02 0.02) = 0.002% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 164 (7.44, 1.12, 21.77 ppm): 3 chemical-shift based assignments, quality = 0.321, support = 4.34, residual support = 27.6: * HN THR 61 - QG2 THR 61 2.80 +/- 0.44 98.928% * 99.7469% (0.32 4.34 27.57) = 99.999% kept HN THR 61 - QG2 THR 79 17.68 +/- 0.85 0.468% * 0.1617% (0.11 0.02 0.02) = 0.001% HN THR 61 - QG2 THR 95 16.27 +/- 1.54 0.604% * 0.0914% (0.06 0.02 0.02) = 0.001% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 165 (7.34, 1.32, 21.79 ppm): 7 chemical-shift based assignments, quality = 0.651, support = 2.88, residual support = 11.2: * HN VAL 47 - QG2 THR 46 2.51 +/- 0.52 25.102% * 35.6453% (0.37 5.29 23.68) = 37.481% kept QE PHE 34 - QG2 THR 46 2.15 +/- 0.46 33.873% * 23.2758% (0.89 1.44 3.79) = 33.026% kept HZ PHE 34 - QG2 THR 46 2.75 +/- 0.79 20.752% * 22.4369% (0.89 1.39 3.79) = 19.504% kept QD PHE 34 - QG2 THR 46 2.85 +/- 0.56 19.574% * 12.0803% (0.44 1.50 3.79) = 9.905% kept HZ2 TRP 51 - QG2 THR 46 10.36 +/- 0.85 0.313% * 6.3496% (0.89 0.39 0.02) = 0.083% HN ARG+ 84 - QG2 THR 46 10.99 +/- 1.07 0.253% * 0.1225% (0.34 0.02 0.02) = 0.001% HE22 GLN 102 - QG2 THR 46 14.36 +/- 2.15 0.133% * 0.0896% (0.25 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 166 (7.34, -0.11, 21.86 ppm): 7 chemical-shift based assignments, quality = 0.84, support = 4.84, residual support = 26.8: * QE PHE 34 - QD1 LEU 43 2.00 +/- 0.34 43.012% * 42.2094% (0.96 5.19 26.95) = 60.088% kept QD PHE 34 - QD1 LEU 43 1.97 +/- 0.28 44.165% * 22.2289% (0.59 4.42 26.95) = 32.493% kept HZ PHE 34 - QD1 LEU 43 3.87 +/- 0.37 6.423% * 33.1205% (0.96 4.07 26.95) = 7.041% kept HN VAL 47 - QD1 LEU 43 4.24 +/- 0.56 5.208% * 2.1721% (0.52 0.50 0.62) = 0.374% kept HN ARG+ 84 - QD1 LEU 43 8.32 +/- 1.00 0.775% * 0.0808% (0.48 0.02 0.02) = 0.002% HZ2 TRP 51 - QD1 LEU 43 11.33 +/- 0.90 0.280% * 0.1627% (0.96 0.02 0.02) = 0.002% HE22 GLN 102 - QD1 LEU 43 14.74 +/- 2.08 0.136% * 0.0256% (0.15 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 167 (7.05, 1.32, 21.79 ppm): 2 chemical-shift based assignments, quality = 0.859, support = 3.48, residual support = 9.19: * T QE PHE 21 - QG2 THR 46 3.40 +/- 0.48 90.084% * 99.8967% (0.86 10.00 3.48 9.19) = 99.989% kept QD TYR 83 - QG2 THR 46 8.01 +/- 0.93 9.916% * 0.1033% (0.89 1.00 0.02 0.02) = 0.011% Distance limit 3.74 A violated in 0 structures by 0.05 A, kept. Peak 168 (7.04, -0.10, 21.91 ppm): 2 chemical-shift based assignments, quality = 0.969, support = 5.07, residual support = 45.9: * T QE PHE 21 - QD1 LEU 43 2.56 +/- 0.29 84.178% * 98.4362% (0.97 10.00 5.08 46.01) = 99.702% kept QD TYR 83 - QD1 LEU 43 5.43 +/- 1.04 15.822% * 1.5638% (0.59 1.00 0.52 0.02) = 0.298% kept Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 169 (6.87, -0.11, 21.86 ppm): 4 chemical-shift based assignments, quality = 0.641, support = 3.99, residual support = 46.0: * HZ PHE 21 - QD1 LEU 43 2.83 +/- 0.56 75.965% * 50.9953% (0.67 3.87 46.01) = 78.738% kept QD PHE 21 - QD1 LEU 43 4.52 +/- 0.27 21.500% * 48.6352% (0.55 4.47 46.01) = 21.253% kept HD21 ASN 119 - QD1 LEU 43 20.22 +/- 7.66 1.180% * 0.2935% (0.74 0.02 0.02) = 0.007% HD22 ASN 15 - QD1 LEU 43 12.31 +/- 1.42 1.355% * 0.0760% (0.19 0.02 0.02) = 0.002% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 170 (4.84, 0.70, 21.72 ppm): 8 chemical-shift based assignments, quality = 0.397, support = 3.32, residual support = 25.9: * O HA THR 96 - QG2 THR 96 2.54 +/- 0.36 54.071% * 86.1504% (0.40 10.0 3.35 26.36) = 94.500% kept HA GLU- 18 - QG2 VAL 94 4.20 +/- 1.41 29.173% * 5.7042% (0.14 1.0 3.89 29.50) = 3.376% kept HA THR 96 - QG2 VAL 94 5.46 +/- 1.19 13.196% * 7.9207% (0.65 1.0 1.13 0.22) = 2.120% kept HA ASP- 115 - QG2 VAL 94 18.85 +/- 7.34 1.040% * 0.0947% (0.44 1.0 0.02 0.02) = 0.002% HA ASP- 115 - QG2 THR 96 19.47 +/- 6.39 0.471% * 0.0584% (0.27 1.0 0.02 0.02) = 0.001% HA GLU- 18 - QG2 THR 96 9.56 +/- 0.91 1.062% * 0.0181% (0.08 1.0 0.02 0.02) = 0.000% HB THR 39 - QG2 VAL 94 13.59 +/- 1.46 0.443% * 0.0331% (0.15 1.0 0.02 0.02) = 0.000% HB THR 39 - QG2 THR 96 13.14 +/- 1.58 0.544% * 0.0204% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 171 (4.79, 1.17, 21.81 ppm): 4 chemical-shift based assignments, quality = 0.728, support = 0.02, residual support = 0.02: HA LEU 23 - QG2 THR 106 10.35 +/- 2.68 56.789% * 36.8188% (0.82 0.02 0.02) = 67.929% kept HA ASN 15 - QG2 THR 106 18.71 +/- 6.08 20.541% * 28.5156% (0.63 0.02 0.02) = 19.030% kept HA GLU- 18 - QG2 THR 106 18.56 +/- 5.79 16.727% * 18.1219% (0.40 0.02 0.02) = 9.848% kept HB THR 39 - QG2 THR 106 22.65 +/- 3.29 5.943% * 16.5437% (0.37 0.02 0.02) = 3.194% kept Distance limit 3.69 A violated in 18 structures by 5.84 A, eliminated. Peak unassigned. Peak 172 (4.72, 1.11, 21.83 ppm): 18 chemical-shift based assignments, quality = 0.161, support = 3.35, residual support = 27.0: * O HA THR 61 - QG2 THR 61 2.45 +/- 0.25 45.732% * 78.4818% (0.14 10.0 3.44 27.57) = 82.073% kept HA THR 39 - QG2 THR 79 2.70 +/- 0.73 40.474% * 19.2414% (0.24 1.0 2.96 24.32) = 17.808% kept HA LYS+ 20 - QG2 THR 95 5.67 +/- 0.50 3.992% * 1.1857% (0.07 1.0 0.59 11.71) = 0.108% kept HA THR 39 - QG2 THR 95 6.80 +/- 1.31 4.400% * 0.0336% (0.06 1.0 0.02 0.02) = 0.003% HA LYS+ 20 - QG2 THR 79 13.05 +/- 0.66 0.317% * 0.1555% (0.29 1.0 0.02 0.02) = 0.001% HA2 GLY 30 - QG2 THR 95 11.03 +/- 1.70 0.874% * 0.0360% (0.07 1.0 0.02 0.02) = 0.001% HA VAL 99 - QG2 THR 95 8.63 +/- 0.59 1.336% * 0.0211% (0.04 1.0 0.02 0.02) = 0.001% HA VAL 99 - QG2 THR 61 12.13 +/- 1.01 0.418% * 0.0601% (0.11 1.0 0.02 0.02) = 0.001% HA VAL 99 - QG2 THR 79 13.58 +/- 1.01 0.291% * 0.0820% (0.15 1.0 0.02 0.02) = 0.001% HA THR 39 - QG2 THR 61 15.30 +/- 1.49 0.239% * 0.0954% (0.18 1.0 0.02 0.02) = 0.001% HA2 GLY 30 - QG2 THR 79 16.90 +/- 1.71 0.162% * 0.1398% (0.26 1.0 0.02 0.02) = 0.001% HA THR 61 - QG2 THR 79 16.67 +/- 1.41 0.182% * 0.1070% (0.20 1.0 0.02 0.02) = 0.000% HA LYS+ 20 - QG2 THR 61 16.44 +/- 0.93 0.159% * 0.1140% (0.21 1.0 0.02 0.02) = 0.000% HA2 GLY 30 - QG2 THR 61 16.60 +/- 1.79 0.167% * 0.1025% (0.19 1.0 0.02 0.02) = 0.000% HA GLN 16 - QG2 THR 79 15.58 +/- 1.34 0.191% * 0.0585% (0.11 1.0 0.02 0.02) = 0.000% HA GLN 16 - QG2 THR 95 11.14 +/- 1.42 0.612% * 0.0151% (0.03 1.0 0.02 0.02) = 0.000% HA GLN 16 - QG2 THR 61 16.27 +/- 2.42 0.191% * 0.0429% (0.08 1.0 0.02 0.02) = 0.000% HA THR 61 - QG2 THR 95 15.44 +/- 1.77 0.263% * 0.0276% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 173 (4.52, 1.32, 21.79 ppm): 7 chemical-shift based assignments, quality = 0.989, support = 3.6, residual support = 34.6: * O HB THR 46 - QG2 THR 46 2.16 +/- 0.01 87.553% * 99.7420% (0.99 10.0 3.60 34.65) = 99.996% kept HA LEU 17 - QG2 THR 46 5.98 +/- 2.05 9.552% * 0.0154% (0.15 1.0 0.02 0.02) = 0.002% HA LYS+ 55 - QG2 THR 46 11.80 +/- 2.34 1.224% * 0.0835% (0.83 1.0 0.02 0.02) = 0.001% HB THR 79 - QG2 THR 46 10.55 +/- 0.92 0.815% * 0.0566% (0.56 1.0 0.02 0.02) = 0.001% HA SER 77 - QG2 THR 46 13.38 +/- 0.79 0.384% * 0.0249% (0.25 1.0 0.02 0.02) = 0.000% HA ALA 103 - QG2 THR 46 17.62 +/- 1.15 0.171% * 0.0526% (0.52 1.0 0.02 0.02) = 0.000% HA CYS 123 - QG2 THR 46 20.97 +/- 7.34 0.300% * 0.0249% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 182 (4.37, 1.11, 21.80 ppm): 27 chemical-shift based assignments, quality = 0.295, support = 4.1, residual support = 27.4: * O T HB THR 61 - QG2 THR 61 2.16 +/- 0.01 69.837% * 82.4925% (0.30 10.0 10.00 4.11 27.57) = 96.501% kept HA LYS+ 60 - QG2 THR 61 3.80 +/- 0.36 13.820% * 14.8599% (0.27 1.0 1.00 3.89 23.11) = 3.440% kept T HA ALA 37 - QG2 THR 79 5.44 +/- 0.83 6.338% * 0.4679% (0.17 1.0 10.00 0.02 0.02) = 0.050% T HA ALA 37 - QG2 THR 95 10.75 +/- 1.67 0.824% * 0.2008% (0.07 1.0 10.00 0.02 0.02) = 0.003% T HA ALA 37 - QG2 THR 61 17.63 +/- 2.07 0.145% * 0.6906% (0.25 1.0 10.00 0.02 0.02) = 0.002% T HB THR 61 - QG2 THR 79 16.48 +/- 1.58 0.171% * 0.5589% (0.20 1.0 10.00 0.02 0.02) = 0.002% HA TRP 51 - QG2 THR 61 10.63 +/- 1.07 0.645% * 0.0782% (0.28 1.0 1.00 0.02 0.02) = 0.001% HA ASN 57 - QG2 THR 61 8.25 +/- 2.32 3.779% * 0.0128% (0.05 1.0 1.00 0.02 0.02) = 0.001% HA2 GLY 26 - QG2 THR 61 16.34 +/- 2.68 0.220% * 0.0798% (0.29 1.0 1.00 0.02 0.02) = 0.000% HA TRP 51 - QG2 THR 95 11.42 +/- 1.10 0.521% * 0.0227% (0.08 1.0 1.00 0.02 0.02) = 0.000% HA SER 27 - QG2 THR 61 17.24 +/- 1.76 0.153% * 0.0662% (0.24 1.0 1.00 0.02 0.02) = 0.000% HA TRP 51 - QG2 THR 79 16.03 +/- 0.74 0.175% * 0.0530% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA ALA 91 - QG2 THR 79 15.82 +/- 2.79 0.281% * 0.0317% (0.11 1.0 1.00 0.02 0.02) = 0.000% HA SER 27 - QG2 THR 95 12.20 +/- 1.52 0.457% * 0.0193% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 26 - QG2 THR 95 13.82 +/- 1.43 0.300% * 0.0232% (0.08 1.0 1.00 0.02 0.02) = 0.000% HA SER 88 - QG2 THR 95 11.41 +/- 1.71 0.639% * 0.0108% (0.04 1.0 1.00 0.02 0.02) = 0.000% HA ALA 91 - QG2 THR 95 11.87 +/- 0.72 0.444% * 0.0136% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA SER 88 - QG2 THR 79 15.78 +/- 2.21 0.231% * 0.0251% (0.09 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 60 - QG2 THR 79 19.46 +/- 1.03 0.099% * 0.0517% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB THR 61 - QG2 THR 95 16.07 +/- 1.79 0.197% * 0.0240% (0.09 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 26 - QG2 THR 79 20.67 +/- 1.11 0.082% * 0.0541% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA SER 27 - QG2 THR 79 19.57 +/- 1.37 0.099% * 0.0449% (0.16 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 60 - QG2 THR 95 17.47 +/- 1.40 0.140% * 0.0222% (0.08 1.0 1.00 0.02 0.02) = 0.000% HA ALA 91 - QG2 THR 61 24.84 +/- 2.45 0.051% * 0.0468% (0.17 1.0 1.00 0.02 0.02) = 0.000% HA SER 88 - QG2 THR 61 24.21 +/- 2.78 0.060% * 0.0371% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA ASN 57 - QG2 THR 79 20.06 +/- 2.61 0.109% * 0.0086% (0.03 1.0 1.00 0.02 0.02) = 0.000% HA ASN 57 - QG2 THR 95 16.69 +/- 2.00 0.181% * 0.0037% (0.01 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 184 (4.31, 1.17, 21.82 ppm): 6 chemical-shift based assignments, quality = 0.309, support = 2.41, residual support = 21.8: * O T HA THR 106 - QG2 THR 106 2.52 +/- 0.33 75.785% * 96.2807% (0.30 10.0 10.00 2.43 21.97) = 99.359% kept T HA ILE 29 - QG2 THR 106 13.82 +/- 4.81 14.923% * 3.0577% (0.97 1.0 10.00 0.02 0.02) = 0.621% kept HA ALA 93 - QG2 THR 106 20.44 +/- 6.62 3.042% * 0.3092% (0.98 1.0 1.00 0.02 0.02) = 0.013% HB3 CYS 121 - QG2 THR 106 17.75 +/- 6.04 4.092% * 0.0694% (0.22 1.0 1.00 0.02 0.02) = 0.004% HA CYS 121 - QG2 THR 106 18.38 +/- 5.79 1.975% * 0.1064% (0.34 1.0 1.00 0.02 0.02) = 0.003% HA ASP- 36 - QG2 THR 106 24.21 +/- 5.33 0.183% * 0.1766% (0.56 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.01 A, kept. Peak 186 (4.17, 1.17, 21.83 ppm): 7 chemical-shift based assignments, quality = 0.898, support = 2.28, residual support = 21.4: * O T HB THR 106 - QG2 THR 106 2.15 +/- 0.01 80.468% * 86.6402% (0.90 10.0 10.00 2.26 21.97) = 96.853% kept HA VAL 105 - QG2 THR 106 4.13 +/- 0.93 17.344% * 13.0530% (0.90 1.0 1.00 3.01 5.03) = 3.145% kept HA VAL 65 - QG2 THR 106 13.95 +/- 3.36 0.558% * 0.0682% (0.71 1.0 1.00 0.02 0.02) = 0.001% HA VAL 87 - QG2 THR 106 20.86 +/- 6.60 0.519% * 0.0531% (0.55 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 49 - QG2 THR 106 18.37 +/- 3.86 0.240% * 0.0894% (0.93 1.0 1.00 0.02 0.02) = 0.000% HA VAL 73 - QG2 THR 106 16.31 +/- 3.11 0.285% * 0.0752% (0.78 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 88 - QG2 THR 106 22.07 +/- 7.08 0.587% * 0.0209% (0.22 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.64 A violated in 0 structures by 0.00 A, kept. Peak 187 (4.11, 1.32, 21.78 ppm): 8 chemical-shift based assignments, quality = 0.986, support = 3.4, residual support = 33.5: * O T HA THR 46 - QG2 THR 46 2.94 +/- 0.23 73.714% * 88.0445% (0.99 10.0 10.00 3.41 34.65) = 96.472% kept HB3 SER 49 - QG2 THR 46 4.93 +/- 1.14 20.294% * 11.6798% (0.85 1.0 1.00 3.10 2.65) = 3.523% kept HA LYS+ 63 - QG2 THR 46 11.04 +/- 1.73 2.163% * 0.0737% (0.83 1.0 1.00 0.02 0.02) = 0.002% HA ARG+ 53 - QG2 THR 46 11.65 +/- 0.74 1.314% * 0.0430% (0.48 1.0 1.00 0.02 0.02) = 0.001% HA ALA 70 - QG2 THR 46 14.31 +/- 1.20 0.734% * 0.0765% (0.86 1.0 1.00 0.02 0.02) = 0.001% HA THR 24 - QG2 THR 46 14.45 +/- 0.72 0.680% * 0.0430% (0.48 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 110 - QG2 THR 46 16.76 +/- 3.92 0.593% * 0.0220% (0.25 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 71 - QG2 THR 46 16.02 +/- 0.98 0.509% * 0.0175% (0.20 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 189 (3.95, 3.94, 63.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 190 (3.93, 0.70, 21.72 ppm): 8 chemical-shift based assignments, quality = 0.52, support = 2.28, residual support = 25.7: * O T HB THR 96 - QG2 THR 96 2.16 +/- 0.02 90.547% * 69.4655% (0.52 10.0 10.00 2.32 26.36) = 97.577% kept T HB THR 96 - QG2 VAL 94 6.50 +/- 1.23 5.186% * 29.9791% (0.64 1.0 10.00 0.70 0.22) = 2.412% kept T HA LEU 74 - QG2 THR 96 9.06 +/- 1.55 1.643% * 0.3687% (0.27 1.0 10.00 0.02 0.02) = 0.009% HA1 GLY 114 - QG2 VAL 94 18.89 +/- 7.05 1.373% * 0.0357% (0.27 1.0 1.00 0.02 0.02) = 0.001% HA LEU 74 - QG2 VAL 94 13.25 +/- 1.29 0.440% * 0.0457% (0.34 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 77 - QG2 THR 96 14.77 +/- 2.14 0.351% * 0.0341% (0.25 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 114 - QG2 THR 96 19.10 +/- 5.77 0.290% * 0.0288% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 77 - QG2 VAL 94 18.11 +/- 1.75 0.170% * 0.0423% (0.31 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 196 (3.73, -0.11, 21.88 ppm): 3 chemical-shift based assignments, quality = 0.939, support = 5.27, residual support = 200.3: * T HA LEU 43 - QD1 LEU 43 1.87 +/- 0.13 98.250% * 99.9018% (0.94 10.00 5.27 200.30) = 100.000% kept HB3 SER 69 - QD1 LEU 43 8.87 +/- 1.71 1.603% * 0.0230% (0.22 1.00 0.02 0.02) = 0.000% HD3 PRO 104 - QD1 LEU 43 17.98 +/- 2.07 0.147% * 0.0752% (0.71 1.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 204 (2.11, -0.11, 21.86 ppm): 13 chemical-shift based assignments, quality = 0.986, support = 5.62, residual support = 200.3: * O T HB3 LEU 43 - QD1 LEU 43 3.07 +/- 0.21 77.343% * 99.2661% (0.99 10.0 10.00 5.62 200.30) = 99.981% kept HB VAL 65 - QD1 LEU 43 8.87 +/- 1.45 4.068% * 0.0722% (0.72 1.0 1.00 0.02 0.02) = 0.004% HG2 GLU- 45 - QD1 LEU 43 7.75 +/- 0.49 5.154% * 0.0523% (0.52 1.0 1.00 0.02 0.02) = 0.004% HB3 GLU- 75 - QD1 LEU 43 10.09 +/- 1.35 2.754% * 0.0957% (0.95 1.0 1.00 0.02 0.02) = 0.003% HB2 GLU- 56 - QD1 LEU 43 14.23 +/- 2.67 1.618% * 0.0918% (0.91 1.0 1.00 0.02 0.02) = 0.002% HB VAL 87 - QD1 LEU 43 12.93 +/- 1.89 1.288% * 0.0941% (0.94 1.0 1.00 0.02 0.02) = 0.002% HG2 PRO 112 - QD1 LEU 43 15.49 +/- 4.57 1.404% * 0.0854% (0.85 1.0 1.00 0.02 0.02) = 0.002% HB2 ASP- 28 - QD1 LEU 43 10.48 +/- 0.64 2.124% * 0.0248% (0.25 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 110 - QD1 LEU 43 17.83 +/- 5.12 1.556% * 0.0248% (0.25 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 110 - QD1 LEU 43 17.17 +/- 4.62 1.207% * 0.0307% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB VAL 105 - QD1 LEU 43 18.28 +/- 2.39 0.456% * 0.0722% (0.72 1.0 1.00 0.02 0.02) = 0.000% HB2 MET 118 - QD1 LEU 43 20.03 +/- 5.83 0.547% * 0.0523% (0.52 1.0 1.00 0.02 0.02) = 0.000% HB VAL 125 - QD1 LEU 43 23.56 +/- 8.23 0.481% * 0.0373% (0.37 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 214 (1.62, -0.11, 21.89 ppm): 11 chemical-shift based assignments, quality = 0.809, support = 5.27, residual support = 200.3: * O T HG LEU 43 - QD1 LEU 43 2.12 +/- 0.01 89.913% * 99.1917% (0.81 10.0 10.00 5.27 200.30) = 99.992% kept HD3 LYS+ 32 - QD1 LEU 43 6.85 +/- 1.04 3.194% * 0.0720% (0.59 1.0 1.00 0.02 0.02) = 0.003% HG3 LYS+ 78 - QD1 LEU 43 10.74 +/- 0.99 0.794% * 0.1177% (0.96 1.0 1.00 0.02 0.02) = 0.001% HB ILE 68 - QD1 LEU 43 10.13 +/- 0.68 0.870% * 0.0992% (0.81 1.0 1.00 0.02 0.02) = 0.001% HG LEU 23 - QD1 LEU 43 10.17 +/- 0.69 0.855% * 0.0862% (0.70 1.0 1.00 0.02 0.02) = 0.001% HG12 ILE 101 - QD1 LEU 43 12.07 +/- 1.20 0.545% * 0.0951% (0.78 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 32 - QD1 LEU 43 7.72 +/- 0.81 2.092% * 0.0208% (0.17 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 110 - QD1 LEU 43 17.83 +/- 4.77 0.365% * 0.1065% (0.87 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QD1 LEU 43 13.04 +/- 0.79 0.402% * 0.0908% (0.74 1.0 1.00 0.02 0.02) = 0.000% HB VAL 122 - QD1 LEU 43 20.07 +/- 6.75 0.239% * 0.0992% (0.81 1.0 1.00 0.02 0.02) = 0.000% HG2 ARG+ 22 - QD1 LEU 43 10.82 +/- 0.95 0.730% * 0.0208% (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 224 (1.42, -0.11, 21.88 ppm): 13 chemical-shift based assignments, quality = 0.925, support = 1.77, residual support = 7.47: * QG2 THR 38 - QD1 LEU 43 2.04 +/- 0.36 80.018% * 26.0222% (0.93 1.72 6.57) = 93.356% kept HD3 LYS+ 44 - QD1 LEU 43 7.63 +/- 0.47 2.091% * 51.9140% (0.98 3.25 26.37) = 4.867% kept HG LEU 67 - QD1 LEU 43 5.61 +/- 0.78 5.817% * 2.8262% (0.56 0.31 6.13) = 0.737% kept QB ALA 37 - QD1 LEU 43 7.01 +/- 0.41 2.665% * 3.9796% (0.75 0.33 0.02) = 0.475% kept HG3 ARG+ 22 - QD1 LEU 43 11.36 +/- 0.86 0.645% * 10.1556% (0.82 0.76 0.02) = 0.294% kept HD3 LYS+ 20 - QD1 LEU 43 9.23 +/- 0.66 1.263% * 3.4956% (0.22 0.98 0.02) = 0.198% kept QB ALA 93 - QD1 LEU 43 8.88 +/- 2.07 2.928% * 0.1682% (0.52 0.02 0.02) = 0.022% HG3 LYS+ 55 - QD1 LEU 43 12.88 +/- 2.40 1.704% * 0.2671% (0.82 0.02 0.02) = 0.020% QB ALA 91 - QD1 LEU 43 10.65 +/- 1.92 1.054% * 0.3134% (0.96 0.02 0.02) = 0.015% HG13 ILE 100 - QD1 LEU 43 11.38 +/- 1.83 0.810% * 0.1682% (0.52 0.02 0.02) = 0.006% HG LEU 90 - QD1 LEU 43 12.70 +/- 2.85 0.524% * 0.1682% (0.52 0.02 0.02) = 0.004% HG3 LYS+ 113 - QD1 LEU 43 17.43 +/- 5.59 0.266% * 0.2444% (0.75 0.02 0.02) = 0.003% HD3 LYS+ 113 - QD1 LEU 43 17.79 +/- 5.35 0.216% * 0.2774% (0.85 0.02 0.02) = 0.003% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 227 (1.32, 1.32, 21.79 ppm): 1 diagonal assignment: * QG2 THR 46 - QG2 THR 46 (0.97) kept Peak 245 (1.17, 1.17, 21.82 ppm): 1 diagonal assignment: * QG2 THR 106 - QG2 THR 106 (0.97) kept Peak 256 (1.16, -0.11, 21.88 ppm): 6 chemical-shift based assignments, quality = 0.906, support = 5.3, residual support = 199.7: * O T HB2 LEU 43 - QD1 LEU 43 2.70 +/- 0.28 83.355% * 95.3600% (0.91 10.0 10.00 5.31 200.30) = 99.723% kept QB ALA 33 - QD1 LEU 43 7.16 +/- 0.43 4.829% * 3.8910% (0.60 1.0 1.00 1.24 0.02) = 0.236% kept T HB2 LEU 74 - QD1 LEU 43 7.35 +/- 0.63 5.516% * 0.5435% (0.52 1.0 10.00 0.02 0.02) = 0.038% HG3 PRO 59 - QD1 LEU 43 12.05 +/- 1.37 1.179% * 0.1033% (0.98 1.0 1.00 0.02 0.02) = 0.002% HG3 LYS+ 32 - QD1 LEU 43 7.94 +/- 0.69 4.404% * 0.0159% (0.15 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 106 - QD1 LEU 43 15.22 +/- 3.20 0.717% * 0.0863% (0.82 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 258 (1.01, 1.17, 21.82 ppm): 2 chemical-shift based assignments, quality = 0.879, support = 0.02, residual support = 0.02: QG1 VAL 99 - QG2 THR 106 10.27 +/- 2.10 64.279% * 81.6578% (0.96 0.02 0.02) = 88.902% kept HG3 LYS+ 20 - QG2 THR 106 14.21 +/- 4.83 35.721% * 18.3422% (0.22 0.02 0.02) = 11.098% kept Distance limit 2.40 A violated in 20 structures by 7.29 A, eliminated. Peak unassigned. Peak 260 (0.92, -0.11, 21.79 ppm): 13 chemical-shift based assignments, quality = 0.459, support = 2.77, residual support = 10.6: QG1 VAL 80 - QD1 LEU 43 2.83 +/- 0.71 37.139% * 12.4824% (0.20 3.49 8.10) = 36.188% kept QG2 VAL 80 - QD1 LEU 43 4.59 +/- 0.69 9.314% * 33.8971% (0.75 2.56 8.10) = 24.645% kept QD1 LEU 67 - QD1 LEU 43 5.09 +/- 0.88 12.205% * 20.4875% (0.59 1.97 6.13) = 19.519% kept * QG2 VAL 40 - QD1 LEU 43 5.16 +/- 0.47 6.630% * 27.0636% (0.46 3.34 31.75) = 14.006% kept QD1 LEU 17 - QD1 LEU 43 4.48 +/- 1.85 21.002% * 2.8349% (0.36 0.44 0.02) = 4.648% kept QG1 VAL 47 - QD1 LEU 43 5.21 +/- 0.62 7.710% * 1.3265% (0.53 0.14 0.62) = 0.798% kept QG2 VAL 62 - QD1 LEU 43 7.75 +/- 1.52 2.209% * 0.8008% (0.13 0.36 0.02) = 0.138% kept HG12 ILE 68 - QD1 LEU 43 10.39 +/- 0.85 0.892% * 0.2189% (0.62 0.02 0.02) = 0.015% QG2 VAL 87 - QD1 LEU 43 10.55 +/- 1.47 1.072% * 0.1622% (0.46 0.02 0.02) = 0.014% HG3 LYS+ 117 - QD1 LEU 43 17.55 +/- 6.53 0.679% * 0.2294% (0.65 0.02 0.02) = 0.012% HG3 LYS+ 110 - QD1 LEU 43 17.78 +/- 4.92 0.524% * 0.2393% (0.68 0.02 0.02) = 0.010% QG2 VAL 105 - QD1 LEU 43 15.50 +/- 1.86 0.311% * 0.1395% (0.40 0.02 0.02) = 0.003% QG1 VAL 105 - QD1 LEU 43 15.28 +/- 1.78 0.314% * 0.1178% (0.33 0.02 0.02) = 0.003% Distance limit 3.08 A violated in 0 structures by 0.02 A, kept. Peak 266 (0.70, -0.10, 21.87 ppm): 10 chemical-shift based assignments, quality = 0.861, support = 0.685, residual support = 0.02: QD1 ILE 19 - QD1 LEU 43 2.53 +/- 0.78 52.156% * 75.4519% (0.86 0.70 0.02) = 97.687% kept HG12 ILE 19 - QD1 LEU 43 3.63 +/- 0.75 22.426% * 1.8973% (0.76 0.02 0.02) = 1.056% kept QG2 ILE 68 - QD1 LEU 43 9.52 +/- 0.59 1.555% * 9.8146% (0.80 0.10 0.02) = 0.379% kept HG LEU 74 - QD1 LEU 43 6.31 +/- 1.33 10.218% * 0.8468% (0.34 0.02 0.02) = 0.215% kept QG1 VAL 65 - QD1 LEU 43 8.08 +/- 0.92 3.237% * 2.3959% (0.96 0.02 0.02) = 0.193% kept QG2 VAL 94 - QD1 LEU 43 7.53 +/- 0.83 2.501% * 1.9879% (0.80 0.02 0.02) = 0.123% kept QG2 ILE 48 - QD1 LEU 43 8.32 +/- 0.49 1.984% * 2.4063% (0.97 0.02 0.02) = 0.118% kept QG2 THR 96 - QD1 LEU 43 8.25 +/- 0.68 2.115% * 2.0737% (0.83 0.02 0.02) = 0.109% kept QG2 ILE 101 - QD1 LEU 43 10.83 +/- 1.24 1.270% * 2.4354% (0.98 0.02 0.02) = 0.077% QG1 VAL 62 - QD1 LEU 43 8.70 +/- 1.96 2.537% * 0.6903% (0.28 0.02 0.02) = 0.043% Distance limit 3.39 A violated in 0 structures by 0.03 A, kept. Peak 272 (0.48, -0.11, 21.89 ppm): 2 chemical-shift based assignments, quality = 0.95, support = 5.53, residual support = 199.9: * O T QD2 LEU 43 - QD1 LEU 43 2.08 +/- 0.04 94.015% * 96.9609% (0.95 10.0 10.00 5.54 200.30) = 99.801% kept T QD2 LEU 74 - QD1 LEU 43 5.82 +/- 1.19 5.985% * 3.0391% (0.34 1.0 10.00 0.18 0.02) = 0.199% kept Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 280 (-0.10, -0.11, 21.88 ppm): 1 diagonal assignment: * QD1 LEU 43 - QD1 LEU 43 (0.98) kept Peak 283 (8.95, 1.09, 21.50 ppm): 12 chemical-shift based assignments, quality = 0.875, support = 4.4, residual support = 17.3: * HN THR 96 - QG2 THR 95 2.78 +/- 0.44 52.880% * 54.3953% (0.93 4.83 19.45) = 82.447% kept HN MET 97 - QG2 THR 95 3.73 +/- 0.50 26.385% * 18.1801% (0.63 2.41 1.64) = 13.749% kept HN ILE 19 - QG2 THR 95 5.70 +/- 0.75 7.976% * 10.2851% (0.27 3.17 44.17) = 2.351% kept HN LEU 17 - QG2 THR 95 8.92 +/- 1.18 2.932% * 9.3932% (0.81 0.96 1.46) = 0.789% kept HN ARG+ 22 - QG2 THR 95 7.70 +/- 0.49 3.043% * 7.2527% (0.96 0.63 0.02) = 0.633% kept HN PHE 21 - QG2 THR 95 6.57 +/- 0.55 4.695% * 0.2091% (0.87 0.02 0.02) = 0.028% HN ARG+ 22 - QG2 THR 61 14.29 +/- 0.93 0.457% * 0.0611% (0.25 0.02 0.02) = 0.001% HN PHE 21 - QG2 THR 61 15.06 +/- 0.97 0.402% * 0.0553% (0.23 0.02 0.02) = 0.001% HN LEU 17 - QG2 THR 61 15.82 +/- 1.87 0.409% * 0.0515% (0.21 0.02 0.02) = 0.001% HN MET 97 - QG2 THR 61 16.68 +/- 0.97 0.290% * 0.0399% (0.17 0.02 0.02) = 0.000% HN THR 96 - QG2 THR 61 19.29 +/- 1.26 0.179% * 0.0595% (0.25 0.02 0.02) = 0.000% HN ILE 19 - QG2 THR 61 15.95 +/- 1.43 0.351% * 0.0171% (0.07 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 284 (8.80, 0.82, 21.52 ppm): 5 chemical-shift based assignments, quality = 0.279, support = 5.19, residual support = 29.9: * HN THR 95 - QG1 VAL 94 2.30 +/- 0.70 67.573% * 97.1084% (0.28 5.21 30.04) = 99.602% kept HN LYS+ 32 - QG1 VAL 94 5.14 +/- 2.18 31.230% * 0.8134% (0.61 0.02 0.02) = 0.386% kept HN SER 69 - QG1 VAL 94 12.84 +/- 1.12 0.586% * 0.6012% (0.45 0.02 0.02) = 0.005% HN ASN 57 - QG1 VAL 94 15.78 +/- 2.15 0.343% * 0.9738% (0.73 0.02 0.02) = 0.005% HN LYS+ 60 - QG1 VAL 94 17.28 +/- 1.27 0.268% * 0.5033% (0.38 0.02 0.02) = 0.002% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 285 (8.60, 1.42, 21.47 ppm): 8 chemical-shift based assignments, quality = 0.601, support = 3.6, residual support = 22.8: * HN THR 39 - QG2 THR 38 2.56 +/- 0.47 75.454% * 79.2716% (0.60 3.72 23.57) = 95.780% kept HN VAL 80 - QG2 THR 38 5.18 +/- 0.86 14.442% * 17.9020% (0.57 0.89 5.82) = 4.140% kept HN LYS+ 20 - QG2 THR 38 7.92 +/- 0.84 3.091% * 0.6084% (0.86 0.02 0.02) = 0.030% HN THR 39 - HD3 LYS+ 44 8.83 +/- 1.05 2.589% * 0.4699% (0.66 0.02 0.02) = 0.019% HN VAL 80 - HD3 LYS+ 44 11.50 +/- 1.46 1.553% * 0.4425% (0.63 0.02 0.11) = 0.011% HN LYS+ 20 - HD3 LYS+ 44 14.04 +/- 1.23 0.867% * 0.6705% (0.95 0.02 0.02) = 0.009% HN VAL 73 - HD3 LYS+ 44 11.25 +/- 1.22 1.448% * 0.3330% (0.47 0.02 0.02) = 0.008% HN VAL 73 - QG2 THR 38 13.83 +/- 0.72 0.556% * 0.3021% (0.43 0.02 0.02) = 0.003% Distance limit 3.53 A violated in 0 structures by 0.01 A, kept. Peak 286 (8.47, 4.18, 62.80 ppm): 30 chemical-shift based assignments, quality = 0.517, support = 4.89, residual support = 18.4: * O HN LEU 74 - HA VAL 73 2.22 +/- 0.02 72.593% * 93.8399% (0.52 10.0 4.90 18.46) = 99.741% kept HN GLU- 107 - HA VAL 105 5.76 +/- 0.31 4.256% * 3.8228% (0.41 1.0 1.03 0.14) = 0.238% kept HN LYS+ 113 - HB3 SER 49 17.70 +/- 7.07 3.371% * 0.0952% (0.53 1.0 0.02 0.02) = 0.005% HN GLY 92 - HA VAL 87 8.63 +/- 2.05 3.403% * 0.0709% (0.39 1.0 0.02 0.02) = 0.004% HN GLU- 10 - HA VAL 87 12.87 +/- 6.30 7.087% * 0.0276% (0.15 1.0 0.02 0.02) = 0.003% HN GLU- 18 - HB3 SER 49 10.77 +/- 3.42 1.243% * 0.0785% (0.43 1.0 0.02 0.02) = 0.001% HN LYS+ 113 - HA VAL 65 15.89 +/- 6.68 0.707% * 0.1038% (0.57 1.0 0.02 0.02) = 0.001% HN GLU- 18 - HA VAL 87 10.64 +/- 3.19 1.663% * 0.0416% (0.23 1.0 0.02 0.02) = 0.001% HN LEU 74 - HA VAL 65 10.21 +/- 0.90 0.777% * 0.0855% (0.47 1.0 0.02 0.02) = 0.001% HN GLU- 107 - HA VAL 65 15.93 +/- 3.79 0.300% * 0.1497% (0.83 1.0 0.02 0.02) = 0.001% HN LYS+ 113 - HA VAL 105 13.18 +/- 3.79 0.651% * 0.0513% (0.28 1.0 0.02 0.02) = 0.000% HN LYS+ 113 - HA VAL 87 24.14 +/- 8.53 0.635% * 0.0504% (0.28 1.0 0.02 0.02) = 0.000% HN GLU- 107 - HA VAL 73 19.28 +/- 3.61 0.155% * 0.1643% (0.91 1.0 0.02 0.02) = 0.000% HN GLU- 10 - HA VAL 105 23.64 +/- 8.01 0.830% * 0.0280% (0.15 1.0 0.02 0.02) = 0.000% HN GLU- 107 - HA VAL 87 23.79 +/- 7.79 0.287% * 0.0728% (0.40 1.0 0.02 0.02) = 0.000% HN LYS+ 113 - HA VAL 73 21.44 +/- 5.61 0.179% * 0.1139% (0.63 1.0 0.02 0.02) = 0.000% HN GLY 92 - HB3 SER 49 18.92 +/- 2.79 0.141% * 0.1338% (0.74 1.0 0.02 0.02) = 0.000% HN GLU- 107 - HB3 SER 49 20.36 +/- 3.76 0.133% * 0.1374% (0.76 1.0 0.02 0.02) = 0.000% HN GLY 92 - HA VAL 105 26.89 +/- 6.67 0.241% * 0.0721% (0.40 1.0 0.02 0.02) = 0.000% HN GLU- 18 - HA VAL 65 17.32 +/- 2.23 0.183% * 0.0855% (0.47 1.0 0.02 0.02) = 0.000% HN GLU- 18 - HA VAL 73 18.28 +/- 1.27 0.137% * 0.0938% (0.52 1.0 0.02 0.02) = 0.000% HN LEU 74 - HB3 SER 49 17.31 +/- 0.99 0.157% * 0.0785% (0.43 1.0 0.02 0.02) = 0.000% HN GLY 92 - HA VAL 73 22.73 +/- 1.50 0.071% * 0.1600% (0.88 1.0 0.02 0.02) = 0.000% HN GLU- 10 - HB3 SER 49 18.76 +/- 3.85 0.187% * 0.0520% (0.29 1.0 0.02 0.02) = 0.000% HN GLY 92 - HA VAL 65 24.06 +/- 2.30 0.064% * 0.1458% (0.80 1.0 0.02 0.02) = 0.000% HN GLU- 10 - HA VAL 65 23.31 +/- 4.96 0.132% * 0.0567% (0.31 1.0 0.02 0.02) = 0.000% HN LEU 74 - HA VAL 105 19.69 +/- 2.39 0.128% * 0.0423% (0.23 1.0 0.02 0.02) = 0.000% HN GLU- 18 - HA VAL 105 23.32 +/- 4.78 0.125% * 0.0423% (0.23 1.0 0.02 0.02) = 0.000% HN GLU- 10 - HA VAL 73 24.96 +/- 3.24 0.066% * 0.0622% (0.34 1.0 0.02 0.02) = 0.000% HN LEU 74 - HA VAL 87 20.54 +/- 1.26 0.095% * 0.0416% (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 287 (8.23, 4.38, 63.07 ppm): 33 chemical-shift based assignments, quality = 0.195, support = 3.79, residual support = 14.6: * O HN VAL 105 - HA PRO 104 2.70 +/- 0.46 47.814% * 71.6974% (0.19 10.0 3.87 14.37) = 95.200% kept HN VAL 94 - HA THR 95 5.12 +/- 0.31 8.681% * 13.0866% (0.26 1.0 2.73 30.04) = 3.155% kept HN THR 106 - HA PRO 104 5.99 +/- 0.44 6.141% * 6.1397% (0.21 1.0 1.58 0.02) = 1.047% kept HN ALA 11 - HA PRO 112 20.97 +/- 9.12 9.827% * 0.9927% (0.10 1.0 0.52 0.02) = 0.271% kept HN THR 106 - HA PRO 112 12.50 +/- 3.31 1.687% * 4.0343% (0.16 1.0 1.34 1.05) = 0.189% kept HN VAL 105 - HA PRO 112 11.56 +/- 4.59 2.178% * 0.9711% (0.15 1.0 0.35 0.02) = 0.059% HN LYS+ 81 - HA THR 95 8.65 +/- 2.12 3.958% * 0.1929% (0.52 1.0 0.02 0.02) = 0.021% HN GLY 58 - HA PRO 112 13.69 +/- 7.03 4.557% * 0.1237% (0.33 1.0 0.02 0.02) = 0.016% HN GLU- 12 - HA PRO 112 20.35 +/- 8.39 2.965% * 0.1142% (0.31 1.0 0.02 0.02) = 0.009% HN SER 49 - HA PRO 112 17.22 +/- 5.99 1.661% * 0.1194% (0.32 1.0 0.02 0.02) = 0.006% HN ASP- 115 - HA PRO 104 16.60 +/- 4.99 2.125% * 0.0657% (0.18 1.0 0.02 0.02) = 0.004% HN GLU- 12 - HA THR 95 15.39 +/- 2.76 0.749% * 0.1816% (0.49 1.0 0.02 0.02) = 0.004% HN LEU 67 - HA THR 95 13.53 +/- 1.66 0.618% * 0.1929% (0.52 1.0 0.02 0.02) = 0.003% HN ASP- 115 - HA PRO 112 8.32 +/- 1.04 2.052% * 0.0508% (0.14 1.0 0.02 0.02) = 0.003% HN GLY 58 - HA PRO 104 14.70 +/- 3.53 0.467% * 0.1599% (0.43 1.0 0.02 0.02) = 0.002% HN SER 49 - HA THR 95 16.57 +/- 1.07 0.267% * 0.1899% (0.51 1.0 0.02 0.02) = 0.001% HN LEU 67 - HA PRO 112 18.70 +/- 5.49 0.366% * 0.1212% (0.33 1.0 0.02 0.02) = 0.001% HN GLU- 12 - HA PRO 104 24.35 +/- 5.66 0.276% * 0.1476% (0.40 1.0 0.02 0.02) = 0.001% HN LEU 67 - HA PRO 104 17.37 +/- 2.62 0.244% * 0.1568% (0.42 1.0 0.02 0.02) = 0.001% HN VAL 94 - HA PRO 104 24.32 +/- 5.75 0.453% * 0.0778% (0.21 1.0 0.02 0.02) = 0.001% HN ALA 11 - HA THR 95 15.09 +/- 3.01 0.552% * 0.0607% (0.16 1.0 0.02 0.02) = 0.001% HN GLY 58 - HA THR 95 20.29 +/- 1.28 0.155% * 0.1967% (0.53 1.0 0.02 0.02) = 0.001% HN SER 49 - HA PRO 104 19.93 +/- 3.06 0.152% * 0.1543% (0.42 1.0 0.02 0.02) = 0.001% HN ALA 11 - HA PRO 104 24.11 +/- 7.02 0.426% * 0.0494% (0.13 1.0 0.02 0.02) = 0.001% HN THR 106 - HA THR 95 22.25 +/- 5.53 0.215% * 0.0958% (0.26 1.0 0.02 0.02) = 0.001% HN GLU- 45 - HA THR 95 15.27 +/- 1.57 0.403% * 0.0491% (0.13 1.0 0.02 0.02) = 0.001% HN ASP- 115 - HA THR 95 24.22 +/- 8.35 0.179% * 0.0809% (0.22 1.0 0.02 0.02) = 0.000% HN VAL 105 - HA THR 95 22.50 +/- 3.81 0.136% * 0.0882% (0.24 1.0 0.02 0.02) = 0.000% HN LYS+ 81 - HA PRO 112 26.13 +/- 6.35 0.095% * 0.1212% (0.33 1.0 0.02 0.02) = 0.000% HN VAL 94 - HA PRO 112 22.77 +/- 7.08 0.168% * 0.0602% (0.16 1.0 0.02 0.02) = 0.000% HN LYS+ 81 - HA PRO 104 27.40 +/- 3.40 0.061% * 0.1568% (0.42 1.0 0.02 0.02) = 0.000% HN GLU- 45 - HA PRO 112 19.70 +/- 5.27 0.255% * 0.0308% (0.08 1.0 0.02 0.02) = 0.000% HN GLU- 45 - HA PRO 104 21.27 +/- 2.58 0.116% * 0.0399% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.11 A, kept. Peak 288 (8.18, 3.81, 62.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 289 (8.22, 0.82, 21.52 ppm): 10 chemical-shift based assignments, quality = 0.993, support = 4.88, residual support = 75.5: * HN VAL 94 - QG1 VAL 94 3.48 +/- 0.44 62.785% * 97.8824% (0.99 4.88 75.58) = 99.880% kept HN ALA 11 - QG1 VAL 94 9.14 +/- 2.42 6.711% * 0.3793% (0.94 0.02 0.02) = 0.041% HN ALA 33 - QG1 VAL 94 7.05 +/- 1.46 11.924% * 0.1115% (0.28 0.02 0.02) = 0.022% HN GLU- 12 - QG1 VAL 94 9.13 +/- 2.23 6.547% * 0.1115% (0.28 0.02 0.02) = 0.012% HN LYS+ 81 - QG1 VAL 94 9.72 +/- 1.66 4.738% * 0.1505% (0.37 0.02 0.02) = 0.012% HN VAL 105 - QG1 VAL 94 18.05 +/- 4.13 1.735% * 0.4001% (0.99 0.02 0.02) = 0.011% HN GLU- 45 - QG1 VAL 94 12.87 +/- 1.10 1.468% * 0.3596% (0.89 0.02 0.02) = 0.009% HN SER 49 - QG1 VAL 94 12.32 +/- 1.28 1.692% * 0.2594% (0.64 0.02 0.02) = 0.007% HN LEU 67 - QG1 VAL 94 12.62 +/- 1.00 1.554% * 0.1505% (0.37 0.02 0.02) = 0.004% HN GLY 58 - QG1 VAL 94 15.43 +/- 1.53 0.846% * 0.1952% (0.48 0.02 0.02) = 0.003% Distance limit 3.41 A violated in 0 structures by 0.21 A, kept. Peak 290 (8.08, 0.81, 21.29 ppm): 12 chemical-shift based assignments, quality = 0.0504, support = 1.74, residual support = 3.86: * HN ASN 15 - QG2 VAL 13 3.44 +/- 0.49 64.213% * 21.0333% (0.02 2.19 5.42) = 61.807% kept HN LYS+ 110 - QG2 VAL 13 17.03 +/- 6.02 14.823% * 51.8652% (0.09 1.11 1.46) = 35.183% kept HN ASN 15 - QG1 VAL 94 9.25 +/- 1.57 4.824% * 5.5140% (0.09 0.12 0.02) = 1.217% kept HN LYS+ 110 - QG1 VAL 94 17.11 +/- 5.82 2.894% * 4.6076% (0.44 0.02 0.02) = 0.610% kept HN GLU- 75 - QG1 VAL 94 13.20 +/- 1.37 1.446% * 4.4073% (0.42 0.02 0.02) = 0.292% kept HN CYS 121 - QG1 VAL 94 20.28 +/- 8.21 1.290% * 4.6076% (0.44 0.02 0.02) = 0.272% kept HN VAL 122 - QG1 VAL 94 19.79 +/- 8.22 1.645% * 3.4669% (0.33 0.02 0.02) = 0.261% kept HN MET 118 - QG1 VAL 94 19.40 +/- 7.77 1.700% * 1.6286% (0.16 0.02 0.02) = 0.127% kept HN VAL 122 - QG2 VAL 13 20.14 +/- 8.09 3.543% * 0.7051% (0.07 0.02 0.02) = 0.114% kept HN CYS 121 - QG2 VAL 13 20.50 +/- 7.74 1.948% * 0.9371% (0.09 0.02 0.02) = 0.084% HN MET 118 - QG2 VAL 13 20.16 +/- 7.42 1.377% * 0.3312% (0.03 0.02 0.02) = 0.021% HN GLU- 75 - QG2 VAL 13 21.84 +/- 2.52 0.297% * 0.8963% (0.09 0.02 0.02) = 0.012% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 291 (7.74, 3.81, 62.82 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 292 (7.33, 1.42, 21.50 ppm): 12 chemical-shift based assignments, quality = 0.721, support = 2.12, residual support = 12.2: * QD PHE 34 - QG2 THR 38 2.19 +/- 0.32 65.606% * 18.8115% (0.64 2.13 12.10) = 65.249% kept QE PHE 34 - QG2 THR 38 3.59 +/- 0.29 17.305% * 26.7988% (0.88 2.21 12.10) = 24.519% kept HZ PHE 34 - QG2 THR 38 5.08 +/- 0.46 6.586% * 24.8736% (0.88 2.05 12.10) = 8.661% kept HN VAL 47 - HD3 LYS+ 44 7.54 +/- 0.38 1.827% * 7.5947% (0.62 0.88 33.49) = 0.734% kept QE PHE 34 - HD3 LYS+ 44 10.08 +/- 0.64 0.775% * 13.0877% (0.96 0.98 0.23) = 0.536% kept QD PHE 34 - HD3 LYS+ 44 10.82 +/- 0.63 0.638% * 5.0411% (0.70 0.52 0.23) = 0.170% kept HZ PHE 34 - HD3 LYS+ 44 11.75 +/- 0.70 0.475% * 2.8184% (0.96 0.21 0.23) = 0.071% HN VAL 47 - QG2 THR 38 5.63 +/- 0.58 4.710% * 0.1571% (0.57 0.02 0.02) = 0.039% HN ARG+ 84 - QG2 THR 38 9.25 +/- 1.19 1.133% * 0.1473% (0.53 0.02 0.02) = 0.009% HZ2 TRP 51 - HD3 LYS+ 44 13.69 +/- 2.02 0.384% * 0.2658% (0.96 0.02 0.02) = 0.005% HZ2 TRP 51 - QG2 THR 38 13.44 +/- 0.90 0.356% * 0.2429% (0.88 0.02 0.02) = 0.005% HN ARG+ 84 - HD3 LYS+ 44 16.49 +/- 1.56 0.204% * 0.1612% (0.58 0.02 0.02) = 0.002% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 293 (4.99, 4.18, 62.74 ppm): 20 chemical-shift based assignments, quality = 0.641, support = 3.9, residual support = 14.5: * HA ILE 68 - HA VAL 73 2.32 +/- 1.60 62.081% * 32.0193% (0.59 3.45 17.79) = 69.443% kept HA SER 69 - HA VAL 73 5.51 +/- 0.52 14.500% * 59.6485% (0.76 4.96 7.02) = 30.214% kept HA MET 97 - HA VAL 73 8.33 +/- 1.63 1.322% * 5.7520% (0.44 0.84 0.02) = 0.266% kept HA PRO 31 - HA VAL 87 11.43 +/- 4.99 14.580% * 0.0722% (0.23 0.02 0.02) = 0.037% HA ILE 68 - HA VAL 65 9.69 +/- 0.41 0.902% * 0.2307% (0.73 0.02 0.02) = 0.007% HA ILE 68 - HA VAL 105 17.99 +/- 3.03 1.715% * 0.1160% (0.37 0.02 0.02) = 0.007% HA SER 69 - HA VAL 65 12.87 +/- 0.60 0.632% * 0.2992% (0.95 0.02 0.02) = 0.007% HA PRO 31 - HB3 SER 49 12.09 +/- 2.33 0.734% * 0.1779% (0.57 0.02 0.02) = 0.005% HA SER 69 - HA VAL 105 20.07 +/- 3.16 0.556% * 0.1505% (0.48 0.02 0.02) = 0.003% HA MET 97 - HA VAL 65 12.44 +/- 1.58 0.464% * 0.1709% (0.54 0.02 0.02) = 0.003% HA MET 97 - HA VAL 105 18.28 +/- 3.50 0.910% * 0.0860% (0.27 0.02 0.02) = 0.003% HA PRO 31 - HA VAL 65 18.52 +/- 2.28 0.177% * 0.2521% (0.80 0.02 0.02) = 0.002% HA MET 97 - HB3 SER 49 16.19 +/- 0.84 0.250% * 0.1206% (0.38 0.02 0.02) = 0.001% HA ILE 68 - HB3 SER 49 17.80 +/- 1.08 0.168% * 0.1628% (0.52 0.02 0.02) = 0.001% HA SER 69 - HB3 SER 49 18.54 +/- 1.17 0.129% * 0.2111% (0.67 0.02 0.02) = 0.001% HA MET 97 - HA VAL 87 14.74 +/- 1.57 0.443% * 0.0490% (0.16 0.02 0.02) = 0.001% HA PRO 31 - HA VAL 105 21.86 +/- 5.24 0.143% * 0.1268% (0.40 0.02 0.02) = 0.001% HA PRO 31 - HA VAL 73 20.62 +/- 1.57 0.073% * 0.2026% (0.64 0.02 0.02) = 0.001% HA SER 69 - HA VAL 87 18.05 +/- 2.09 0.108% * 0.0857% (0.27 0.02 0.02) = 0.000% HA ILE 68 - HA VAL 87 20.70 +/- 1.60 0.113% * 0.0661% (0.21 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.02 A, kept. Peak 294 (4.79, 0.83, 21.45 ppm): 4 chemical-shift based assignments, quality = 0.249, support = 3.23, residual support = 26.5: HA GLU- 18 - QG1 VAL 94 2.95 +/- 0.65 89.588% * 40.3335% (0.18 3.46 29.50) = 89.982% kept HA ASN 15 - QG1 VAL 94 7.77 +/- 1.67 6.816% * 58.7941% (0.84 1.11 0.02) = 9.979% kept HA LEU 23 - QG1 VAL 94 11.75 +/- 1.29 1.845% * 0.6663% (0.53 0.02 0.02) = 0.031% HB THR 39 - QG1 VAL 94 12.48 +/- 1.30 1.752% * 0.2061% (0.16 0.02 0.02) = 0.009% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 295 (4.28, 0.82, 21.51 ppm): 19 chemical-shift based assignments, quality = 0.917, support = 4.22, residual support = 73.2: * O HA VAL 94 - QG1 VAL 94 2.39 +/- 0.29 51.001% * 90.9397% (0.92 10.0 4.32 75.58) = 96.780% kept HA ARG+ 84 - QG1 VAL 94 5.10 +/- 1.73 19.701% * 6.1698% (0.89 1.0 1.40 1.23) = 2.536% kept HA SER 85 - QG1 VAL 94 5.25 +/- 1.90 15.842% * 2.0219% (0.89 1.0 0.46 0.02) = 0.668% kept HA LEU 90 - QG1 VAL 94 7.46 +/- 1.58 2.869% * 0.0983% (0.99 1.0 0.02 0.02) = 0.006% HA VAL 122 - QG1 VAL 94 19.48 +/- 8.34 1.047% * 0.0983% (0.99 1.0 0.02 0.02) = 0.002% HA THR 106 - QG1 VAL 94 17.17 +/- 5.45 0.691% * 0.0823% (0.83 1.0 0.02 0.02) = 0.001% HA ASP- 36 - QG1 VAL 94 10.15 +/- 1.39 1.011% * 0.0558% (0.56 1.0 0.02 0.02) = 0.001% HB3 CYS 121 - QG1 VAL 94 19.98 +/- 8.73 0.591% * 0.0909% (0.92 1.0 0.02 0.02) = 0.001% HA CYS 121 - QG1 VAL 94 20.20 +/- 8.57 0.433% * 0.0789% (0.80 1.0 0.02 0.02) = 0.001% HA PRO 52 - QG1 VAL 94 12.89 +/- 1.60 0.372% * 0.0884% (0.89 1.0 0.02 0.02) = 0.001% HA ILE 29 - QG1 VAL 94 7.64 +/- 1.61 2.079% * 0.0152% (0.15 1.0 0.02 0.02) = 0.001% HA ALA 11 - QG1 VAL 94 9.17 +/- 2.68 1.888% * 0.0152% (0.15 1.0 0.02 0.02) = 0.001% HA GLU- 107 - QG1 VAL 94 16.48 +/- 5.99 0.816% * 0.0219% (0.22 1.0 0.02 0.02) = 0.000% HA GLU- 56 - QG1 VAL 94 16.28 +/- 2.41 0.221% * 0.0677% (0.68 1.0 0.02 0.02) = 0.000% HA GLU- 75 - QG1 VAL 94 15.05 +/- 1.58 0.260% * 0.0480% (0.48 1.0 0.02 0.02) = 0.000% HB3 SER 49 - QG1 VAL 94 12.03 +/- 1.98 0.511% * 0.0146% (0.15 1.0 0.02 0.02) = 0.000% HA GLU- 64 - QG1 VAL 94 17.67 +/- 1.69 0.140% * 0.0518% (0.52 1.0 0.02 0.02) = 0.000% HA ASN 119 - QG1 VAL 94 20.11 +/- 8.05 0.281% * 0.0219% (0.22 1.0 0.02 0.02) = 0.000% HA ASN 76 - QG1 VAL 94 14.93 +/- 1.60 0.248% * 0.0195% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 297 (4.03, 1.42, 21.49 ppm): 12 chemical-shift based assignments, quality = 0.268, support = 3.34, residual support = 25.7: * O T HA THR 38 - QG2 THR 38 2.42 +/- 0.23 35.727% * 69.6300% (0.34 10.0 10.00 3.63 25.73) = 64.273% kept O T HB THR 38 - QG2 THR 38 2.16 +/- 0.01 48.245% * 28.6257% (0.14 10.0 10.00 2.84 25.73) = 35.682% kept HB3 SER 85 - QG2 THR 38 10.34 +/- 2.43 10.102% * 0.1050% (0.51 1.0 1.00 0.02 0.02) = 0.027% T HA THR 38 - HD3 LYS+ 44 10.49 +/- 1.06 0.462% * 0.7543% (0.37 1.0 10.00 0.02 0.02) = 0.009% HB THR 95 - QG2 THR 38 6.51 +/- 1.62 3.081% * 0.0413% (0.20 1.0 1.00 0.02 0.02) = 0.003% T HB THR 38 - HD3 LYS+ 44 11.89 +/- 1.24 0.334% * 0.3101% (0.15 1.0 10.00 0.02 0.02) = 0.003% HB3 SER 49 - QG2 THR 38 7.81 +/- 1.41 1.308% * 0.0382% (0.19 1.0 1.00 0.02 0.02) = 0.001% HA VAL 13 - QG2 THR 38 16.03 +/- 1.96 0.135% * 0.1418% (0.69 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 85 - HD3 LYS+ 44 18.15 +/- 2.26 0.096% * 0.1138% (0.55 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 49 - HD3 LYS+ 44 12.61 +/- 0.88 0.257% * 0.0414% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB THR 95 - HD3 LYS+ 44 14.05 +/- 1.94 0.222% * 0.0447% (0.22 1.0 1.00 0.02 0.02) = 0.000% HA VAL 13 - HD3 LYS+ 44 25.28 +/- 1.61 0.031% * 0.1536% (0.75 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 298 (4.00, 1.08, 21.52 ppm): 8 chemical-shift based assignments, quality = 0.964, support = 3.08, residual support = 32.0: * O T HB THR 95 - QG2 THR 95 2.16 +/- 0.01 96.133% * 99.5535% (0.96 10.0 10.00 3.08 32.04) = 99.997% kept HA THR 38 - QG2 THR 95 8.81 +/- 1.54 1.860% * 0.0881% (0.85 1.0 1.00 0.02 0.02) = 0.002% HA1 GLY 92 - QG2 THR 95 10.26 +/- 0.67 0.958% * 0.0698% (0.68 1.0 1.00 0.02 0.02) = 0.001% T HB THR 95 - QG2 THR 61 17.40 +/- 1.69 0.204% * 0.1980% (0.19 1.0 10.00 0.02 0.02) = 0.000% HA VAL 13 - QG2 THR 95 16.12 +/- 1.36 0.254% * 0.0494% (0.48 1.0 1.00 0.02 0.02) = 0.000% HA THR 38 - QG2 THR 61 14.25 +/- 1.94 0.388% * 0.0175% (0.17 1.0 1.00 0.02 0.02) = 0.000% HA VAL 13 - QG2 THR 61 21.26 +/- 3.04 0.122% * 0.0098% (0.10 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 92 - QG2 THR 61 23.41 +/- 1.91 0.081% * 0.0139% (0.13 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 299 (3.83, 3.82, 62.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 300 (2.25, 1.08, 21.47 ppm): 30 chemical-shift based assignments, quality = 0.41, support = 0.287, residual support = 0.405: HG3 GLU- 18 - QG2 THR 95 7.48 +/- 1.40 10.523% * 17.2033% (0.13 1.00 0.59 1.01) = 39.047% kept HB3 ASN 15 - QG2 THR 95 12.25 +/- 1.48 2.590% * 33.9399% (0.92 1.00 0.17 0.02) = 18.957% kept HB VAL 80 - QG2 THR 95 4.10 +/- 1.54 34.528% * 2.2613% (0.52 1.00 0.02 0.02) = 16.840% kept HB3 GLU- 45 - QG2 THR 61 8.28 +/- 1.86 10.697% * 3.7669% (0.14 1.00 0.13 0.02) = 8.691% kept HG3 GLN 16 - QG2 THR 95 11.24 +/- 1.80 5.539% * 3.2847% (0.76 1.00 0.02 0.02) = 3.924% kept HG3 GLU- 75 - QG2 THR 95 10.63 +/- 1.67 5.223% * 1.9270% (0.44 1.00 0.02 0.02) = 2.171% kept HG3 GLN 102 - QG2 THR 61 12.86 +/- 2.96 2.919% * 2.9053% (0.04 1.00 0.34 0.02) = 1.829% kept HG3 GLU- 10 - QG2 THR 95 14.55 +/- 2.54 1.741% * 3.4417% (0.79 1.00 0.02 0.02) = 1.292% kept HB3 GLU- 45 - QG2 THR 95 11.73 +/- 1.56 1.691% * 2.9524% (0.68 1.00 0.02 0.02) = 1.077% kept HG3 GLU- 107 - QG2 THR 95 17.77 +/- 4.79 1.019% * 3.9677% (0.92 1.00 0.02 0.02) = 0.872% kept T HG3 GLU- 109 - QG2 THR 61 18.48 +/- 3.96 1.503% * 2.3768% (0.05 10.00 0.02 0.02) = 0.771% kept HG2 PRO 112 - QG2 THR 95 16.66 +/- 4.62 0.803% * 4.2496% (0.98 1.00 0.02 0.02) = 0.736% kept HG3 GLU- 54 - QG2 THR 95 17.13 +/- 1.78 0.674% * 3.7283% (0.86 1.00 0.02 0.02) = 0.542% kept HG3 GLU- 107 - QG2 THR 61 18.06 +/- 3.76 2.530% * 0.7891% (0.18 1.00 0.02 0.02) = 0.431% kept HB3 LYS+ 117 - QG2 THR 95 19.93 +/- 6.89 0.956% * 1.9270% (0.44 1.00 0.02 0.02) = 0.397% kept HG2 PRO 112 - QG2 THR 61 15.65 +/- 4.60 1.719% * 0.8452% (0.20 1.00 0.02 0.02) = 0.313% kept HG3 GLU- 54 - QG2 THR 61 13.33 +/- 2.82 1.706% * 0.7415% (0.17 1.00 0.02 0.02) = 0.273% kept HB2 PRO 52 - QG2 THR 95 14.65 +/- 1.02 1.053% * 1.1950% (0.28 1.00 0.02 0.02) = 0.271% kept HB3 PRO 112 - QG2 THR 95 17.14 +/- 4.83 0.776% * 1.4294% (0.33 1.00 0.02 0.02) = 0.239% kept HB3 LYS+ 117 - QG2 THR 61 17.75 +/- 6.81 2.500% * 0.3833% (0.09 1.00 0.02 0.02) = 0.207% kept HG3 GLU- 109 - QG2 THR 95 18.34 +/- 5.04 0.785% * 1.1950% (0.28 1.00 0.02 0.02) = 0.202% kept HG3 GLN 16 - QG2 THR 61 16.28 +/- 3.25 1.090% * 0.6533% (0.15 1.00 0.02 0.02) = 0.154% kept T HG3 GLU- 18 - QG2 THR 61 18.41 +/- 1.60 0.609% * 1.1569% (0.03 10.00 0.02 0.02) = 0.152% kept HG3 GLN 102 - QG2 THR 95 16.49 +/- 1.03 0.709% * 0.8506% (0.20 1.00 0.02 0.02) = 0.130% kept HB3 PRO 112 - QG2 THR 61 15.85 +/- 5.10 1.979% * 0.2843% (0.07 1.00 0.02 0.02) = 0.121% kept HB2 PRO 52 - QG2 THR 61 12.76 +/- 1.91 1.884% * 0.2377% (0.05 1.00 0.02 0.02) = 0.097% HB3 ASN 15 - QG2 THR 61 19.38 +/- 2.08 0.506% * 0.7891% (0.18 1.00 0.02 0.02) = 0.086% HB VAL 80 - QG2 THR 61 16.95 +/- 1.52 0.804% * 0.4498% (0.10 1.00 0.02 0.02) = 0.078% HG3 GLU- 75 - QG2 THR 61 17.73 +/- 1.99 0.613% * 0.3833% (0.09 1.00 0.02 0.02) = 0.051% HG3 GLU- 10 - QG2 THR 61 22.63 +/- 3.15 0.329% * 0.6845% (0.16 1.00 0.02 0.02) = 0.049% Distance limit 3.61 A violated in 3 structures by 0.54 A, kept. Not enough total support, support cutoff is 0.54 Peak unassigned. Peak 301 (2.19, 4.38, 63.05 ppm): 36 chemical-shift based assignments, quality = 0.379, support = 5.27, residual support = 51.3: * O T HB3 PRO 104 - HA PRO 104 2.39 +/- 0.17 50.202% * 44.2143% (0.40 10.0 10.00 5.40 52.38) = 78.354% kept O HG2 PRO 112 - HA PRO 112 3.93 +/- 0.05 11.644% * 40.6455% (0.37 10.0 1.00 5.13 46.76) = 16.706% kept O HG2 PRO 104 - HA PRO 104 3.94 +/- 0.04 11.657% * 11.3481% (0.10 10.0 1.00 3.90 52.38) = 4.670% kept HG2 PRO 112 - HA PRO 104 11.02 +/- 5.50 3.506% * 1.7959% (0.45 1.0 1.00 0.71 0.02) = 0.222% kept T HB3 PRO 104 - HA PRO 112 12.29 +/- 4.64 2.015% * 0.3569% (0.32 1.0 10.00 0.02 0.02) = 0.025% T HB3 PRO 104 - HA THR 95 23.32 +/- 4.82 0.255% * 0.5366% (0.48 1.0 10.00 0.02 0.02) = 0.005% T HB3 GLU- 75 - HA THR 95 13.67 +/- 2.39 0.438% * 0.1580% (0.14 1.0 10.00 0.02 0.02) = 0.002% HB2 ASP- 82 - HA THR 95 8.96 +/- 1.73 1.466% * 0.0425% (0.38 1.0 1.00 0.02 0.02) = 0.002% HG2 GLN 102 - HA PRO 104 8.05 +/- 0.84 1.682% * 0.0330% (0.30 1.0 1.00 0.02 0.02) = 0.002% HA1 GLY 58 - HA PRO 112 13.16 +/- 6.80 5.699% * 0.0092% (0.08 1.0 1.00 0.02 0.02) = 0.002% HG2 GLN 102 - HA PRO 112 13.06 +/- 6.92 1.923% * 0.0266% (0.24 1.0 1.00 0.02 1.93) = 0.002% HG3 MET 97 - HA THR 95 7.35 +/- 1.20 2.782% * 0.0138% (0.12 1.0 1.00 0.02 1.64) = 0.001% HB VAL 99 - HA PRO 112 14.50 +/- 5.27 0.875% * 0.0369% (0.33 1.0 1.00 0.02 0.02) = 0.001% HB VAL 99 - HA PRO 104 12.86 +/- 2.12 0.537% * 0.0457% (0.41 1.0 1.00 0.02 0.02) = 0.001% HB VAL 99 - HA THR 95 12.88 +/- 0.71 0.338% * 0.0555% (0.50 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 112 - HA THR 95 20.82 +/- 6.07 0.234% * 0.0611% (0.55 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 104 - HA PRO 112 12.77 +/- 4.76 1.045% * 0.0092% (0.08 1.0 1.00 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA PRO 104 24.26 +/- 2.40 0.055% * 0.1302% (0.12 1.0 10.00 0.02 0.02) = 0.000% HA1 GLY 58 - HA PRO 104 14.06 +/- 3.81 0.634% * 0.0113% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 50 - HA PRO 112 16.95 +/- 6.04 1.033% * 0.0063% (0.06 1.0 1.00 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA PRO 112 25.44 +/- 5.30 0.056% * 0.1051% (0.09 1.0 10.00 0.02 0.02) = 0.000% HG2 MET 126 - HA THR 95 32.43 +/-11.77 0.097% * 0.0571% (0.51 1.0 1.00 0.02 0.02) = 0.000% HG2 MET 126 - HA PRO 112 23.28 +/- 5.27 0.128% * 0.0380% (0.34 1.0 1.00 0.02 0.02) = 0.000% HG2 GLN 102 - HA THR 95 20.59 +/- 1.86 0.096% * 0.0400% (0.36 1.0 1.00 0.02 0.02) = 0.000% HG3 MET 97 - HA PRO 104 17.72 +/- 3.50 0.272% * 0.0113% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 50 - HA THR 95 14.00 +/- 1.96 0.273% * 0.0095% (0.09 1.0 1.00 0.02 0.02) = 0.000% HG2 MET 126 - HA PRO 104 29.04 +/- 7.38 0.053% * 0.0471% (0.42 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 104 - HA THR 95 23.18 +/- 4.40 0.174% * 0.0138% (0.12 1.0 1.00 0.02 0.02) = 0.000% HG3 MET 97 - HA PRO 112 18.43 +/- 5.87 0.237% * 0.0092% (0.08 1.0 1.00 0.02 0.02) = 0.000% HG3 MET 126 - HA THR 95 32.62 +/-11.64 0.098% * 0.0191% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 82 - HA PRO 104 25.31 +/- 2.98 0.051% * 0.0350% (0.32 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 82 - HA PRO 112 25.61 +/- 5.77 0.062% * 0.0283% (0.25 1.0 1.00 0.02 0.02) = 0.000% HG3 MET 126 - HA PRO 112 23.65 +/- 5.07 0.113% * 0.0127% (0.11 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HA THR 95 20.13 +/- 1.57 0.100% * 0.0138% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 50 - HA PRO 104 19.95 +/- 2.86 0.126% * 0.0079% (0.07 1.0 1.00 0.02 0.02) = 0.000% HG3 MET 126 - HA PRO 104 29.50 +/- 7.11 0.045% * 0.0157% (0.14 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 311 (1.42, 1.42, 21.48 ppm): 2 diagonal assignments: HD3 LYS+ 44 - HD3 LYS+ 44 (0.93) kept QG2 THR 38 - QG2 THR 38 (0.74) kept Peak 328 (0.92, 4.38, 62.87 ppm): 45 chemical-shift based assignments, quality = 0.0988, support = 1.86, residual support = 11.7: QG1 VAL 105 - HA PRO 104 4.23 +/- 0.88 20.465% * 28.8219% (0.08 2.35 14.37) = 49.063% kept QG2 VAL 105 - HA PRO 104 4.74 +/- 0.69 14.909% * 25.5467% (0.09 1.83 14.37) = 31.682% kept QG2 VAL 80 - HA THR 95 6.72 +/- 2.09 8.098% * 19.5523% (0.18 0.70 0.02) = 13.171% kept QD1 LEU 17 - HA THR 95 7.10 +/- 0.73 3.751% * 12.9744% (0.11 0.76 1.46) = 4.049% kept QG2 VAL 87 - HA THR 95 8.68 +/- 2.14 4.411% * 2.1822% (0.08 0.19 0.02) = 0.801% kept QG1 VAL 80 - HA THR 95 6.78 +/- 1.63 6.814% * 0.4857% (0.03 0.11 0.02) = 0.275% kept HG3 LYS+ 110 - HA PRO 112 7.67 +/- 1.25 4.094% * 0.3500% (0.12 0.02 0.26) = 0.119% kept QG2 ILE 29 - HA PRO 112 13.68 +/- 4.38 1.297% * 1.0464% (0.02 0.37 0.16) = 0.113% kept QG2 VAL 105 - HA PRO 112 9.85 +/- 3.72 5.661% * 0.2394% (0.08 0.02 0.02) = 0.113% kept QG1 VAL 105 - HA PRO 112 9.72 +/- 3.90 4.132% * 0.2095% (0.07 0.02 0.02) = 0.072% QG2 VAL 40 - HA THR 95 8.98 +/- 1.64 2.391% * 0.2315% (0.08 0.02 0.02) = 0.046% QD1 LEU 67 - HA THR 95 9.35 +/- 1.22 1.734% * 0.3188% (0.11 0.02 0.02) = 0.046% QD1 LEU 17 - HA PRO 112 15.13 +/- 5.16 2.054% * 0.2244% (0.07 0.02 0.02) = 0.038% HG3 LYS+ 117 - HA PRO 104 19.64 +/- 6.03 1.574% * 0.2798% (0.09 0.02 0.02) = 0.037% HG3 LYS+ 110 - HA THR 95 22.71 +/- 7.76 0.817% * 0.5327% (0.18 0.02 0.02) = 0.036% HG3 LYS+ 110 - HA PRO 104 13.75 +/- 3.90 1.043% * 0.4091% (0.14 0.02 0.02) = 0.036% QG2 VAL 62 - HA PRO 112 15.69 +/- 4.80 0.735% * 0.4826% (0.03 0.10 0.02) = 0.030% HG12 ILE 68 - HA PRO 112 18.63 +/- 6.17 0.918% * 0.3318% (0.11 0.02 0.02) = 0.025% QG1 VAL 47 - HA THR 95 10.97 +/- 1.17 1.066% * 0.2741% (0.09 0.02 0.02) = 0.024% HG12 ILE 68 - HA THR 95 13.75 +/- 1.30 0.552% * 0.5050% (0.17 0.02 0.02) = 0.023% QG1 VAL 47 - HA PRO 112 12.89 +/- 4.35 1.544% * 0.1801% (0.06 0.02 0.02) = 0.023% HG12 ILE 68 - HA PRO 104 15.36 +/- 2.82 0.550% * 0.3879% (0.13 0.02 0.02) = 0.018% QG1 VAL 47 - HA PRO 104 13.17 +/- 2.35 0.843% * 0.2105% (0.07 0.02 0.02) = 0.015% QD1 LEU 17 - HA PRO 104 17.22 +/- 3.60 0.663% * 0.2623% (0.09 0.02 0.02) = 0.014% QG2 VAL 73 - HA THR 95 13.72 +/- 2.19 1.492% * 0.0986% (0.03 0.02 0.02) = 0.012% QD1 LEU 67 - HA PRO 112 15.24 +/- 4.45 0.693% * 0.2095% (0.07 0.02 0.02) = 0.012% HG3 LYS+ 117 - HA THR 95 23.79 +/- 9.05 0.356% * 0.3643% (0.12 0.02 0.02) = 0.011% QG2 ILE 29 - HA THR 95 9.67 +/- 0.81 1.472% * 0.0869% (0.03 0.02 0.02) = 0.011% HG3 LYS+ 117 - HA PRO 112 14.25 +/- 1.92 0.522% * 0.2394% (0.08 0.02 0.02) = 0.010% QD1 LEU 67 - HA PRO 104 14.78 +/- 2.33 0.464% * 0.2448% (0.08 0.02 0.02) = 0.009% QG2 VAL 87 - HA PRO 104 21.90 +/- 5.98 0.562% * 0.1778% (0.06 0.02 0.02) = 0.008% QG2 VAL 80 - HA PRO 112 20.65 +/- 5.47 0.267% * 0.3667% (0.12 0.02 0.02) = 0.008% QG2 VAL 105 - HA THR 95 19.35 +/- 3.71 0.252% * 0.3643% (0.12 0.02 0.02) = 0.008% QG1 VAL 105 - HA THR 95 19.13 +/- 3.78 0.273% * 0.3188% (0.11 0.02 0.02) = 0.007% QG2 VAL 87 - HA PRO 112 20.19 +/- 6.15 0.411% * 0.1521% (0.05 0.02 0.02) = 0.005% QG2 VAL 80 - HA PRO 104 22.32 +/- 3.09 0.131% * 0.4286% (0.14 0.02 0.02) = 0.005% QG2 VAL 62 - HA THR 95 15.97 +/- 2.53 0.387% * 0.1404% (0.05 0.02 0.02) = 0.005% QG2 VAL 62 - HA PRO 104 16.25 +/- 2.49 0.421% * 0.1078% (0.04 0.02 0.02) = 0.004% QG2 VAL 40 - HA PRO 112 19.18 +/- 4.41 0.243% * 0.1521% (0.05 0.02 0.02) = 0.003% QG2 VAL 40 - HA PRO 104 19.09 +/- 1.88 0.191% * 0.1778% (0.06 0.02 0.02) = 0.003% QG2 ILE 29 - HA PRO 104 15.50 +/- 2.93 0.485% * 0.0667% (0.02 0.02 0.02) = 0.003% QG2 VAL 73 - HA PRO 104 16.34 +/- 2.80 0.413% * 0.0757% (0.03 0.02 0.02) = 0.003% QG2 VAL 73 - HA PRO 112 18.99 +/- 5.23 0.451% * 0.0648% (0.02 0.02 0.02) = 0.002% QG1 VAL 80 - HA PRO 112 19.21 +/- 4.77 0.245% * 0.0571% (0.02 0.02 0.02) = 0.001% QG1 VAL 80 - HA PRO 104 20.70 +/- 2.50 0.155% * 0.0667% (0.02 0.02 0.02) = 0.001% Distance limit 3.27 A violated in 0 structures by 0.21 A, kept. Peak 342 (0.82, 0.82, 21.38 ppm): 1 diagonal assignment: * QG1 VAL 94 - QG1 VAL 94 (0.75) kept Peak 362 (9.09, 4.19, 62.54 ppm): 10 chemical-shift based assignments, quality = 0.557, support = 3.39, residual support = 14.2: O HN LYS+ 66 - HA VAL 65 2.27 +/- 0.07 93.925% * 99.6285% (0.56 10.0 3.39 14.18) = 99.997% kept HN LYS+ 66 - HA VAL 73 8.06 +/- 1.47 2.481% * 0.0290% (0.16 1.0 0.02 0.02) = 0.001% HN GLU- 54 - HA VAL 105 16.74 +/- 4.86 1.138% * 0.0582% (0.33 1.0 0.02 0.02) = 0.001% HN GLU- 54 - HA VAL 65 14.02 +/- 2.43 0.528% * 0.0832% (0.47 1.0 0.02 0.02) = 0.000% HN LYS+ 66 - HA VAL 105 15.97 +/- 3.77 0.430% * 0.0697% (0.39 1.0 0.02 0.02) = 0.000% HN LYS+ 66 - HB3 SER 49 13.62 +/- 1.87 0.581% * 0.0510% (0.28 1.0 0.02 0.02) = 0.000% HN GLU- 54 - HB3 SER 49 12.44 +/- 0.63 0.589% * 0.0426% (0.24 1.0 0.02 0.02) = 0.000% HN GLU- 54 - HA VAL 73 21.36 +/- 1.88 0.127% * 0.0242% (0.14 1.0 0.02 0.02) = 0.000% HN LYS+ 66 - HA VAL 87 23.41 +/- 2.07 0.094% * 0.0074% (0.04 1.0 0.02 0.02) = 0.000% HN GLU- 54 - HA VAL 87 23.17 +/- 3.24 0.107% * 0.0062% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 363 (8.44, 4.01, 62.59 ppm): 6 chemical-shift based assignments, quality = 0.497, support = 0.02, residual support = 0.02: HN ARG+ 53 - HA VAL 13 15.20 +/- 4.49 26.196% * 22.5563% (0.60 0.02 0.02) = 39.331% kept HN CYS 123 - HA VAL 13 23.80 +/- 9.76 14.156% * 21.3374% (0.57 0.02 0.02) = 20.106% kept HN GLY 92 - HA VAL 13 14.77 +/- 3.02 28.045% * 6.9157% (0.18 0.02 0.02) = 12.910% kept HN GLU- 107 - HA VAL 13 22.09 +/- 6.54 14.806% * 12.7703% (0.34 0.02 0.02) = 12.586% kept HN LEU 74 - HA VAL 13 26.02 +/- 2.08 4.599% * 28.6747% (0.76 0.02 0.02) = 8.778% kept HN LYS+ 117 - HA VAL 13 23.50 +/- 8.32 12.198% * 7.7456% (0.21 0.02 0.02) = 6.289% kept Distance limit 3.48 A violated in 19 structures by 7.31 A, eliminated. Peak unassigned. Peak 364 (8.34, 4.06, 62.55 ppm): 14 chemical-shift based assignments, quality = 0.288, support = 4.85, residual support = 26.7: * HN GLU- 50 - HB3 SER 49 2.99 +/- 1.01 56.431% * 32.7521% (0.18 5.16 26.71) = 50.395% kept HN GLU- 50 - HB2 SER 49 3.90 +/- 0.64 27.707% * 65.6033% (0.40 4.53 26.71) = 49.561% kept HN GLY 114 - HB2 SER 49 18.43 +/- 7.81 4.276% * 0.1373% (0.19 0.02 0.02) = 0.016% HN GLY 114 - HB3 SER 49 18.04 +/- 7.88 7.889% * 0.0601% (0.08 0.02 0.02) = 0.013% HN GLU- 109 - HB2 SER 49 20.51 +/- 4.72 0.424% * 0.3082% (0.43 0.02 0.02) = 0.004% HN ALA 103 - HB2 SER 49 20.83 +/- 2.89 0.376% * 0.2896% (0.40 0.02 0.02) = 0.003% HN LYS+ 108 - HB2 SER 49 20.54 +/- 4.43 0.460% * 0.2025% (0.28 0.02 0.02) = 0.003% HN GLU- 109 - HB3 SER 49 19.89 +/- 4.64 0.468% * 0.1350% (0.19 0.02 0.02) = 0.002% HN ALA 103 - HB3 SER 49 20.73 +/- 2.51 0.332% * 0.1268% (0.18 0.02 0.02) = 0.001% HN LYS+ 108 - HB3 SER 49 19.99 +/- 4.29 0.451% * 0.0887% (0.12 0.02 0.02) = 0.001% HN ASN 76 - HB2 SER 49 19.24 +/- 1.64 0.375% * 0.1031% (0.14 0.02 0.02) = 0.001% HN GLY 71 - HB2 SER 49 22.01 +/- 1.53 0.221% * 0.1031% (0.14 0.02 0.02) = 0.001% HN ASN 76 - HB3 SER 49 19.10 +/- 1.39 0.363% * 0.0451% (0.06 0.02 0.02) = 0.000% HN GLY 71 - HB3 SER 49 21.44 +/- 1.03 0.226% * 0.0451% (0.06 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.08 A, kept. Peak 365 (8.27, 4.13, 62.46 ppm): 15 chemical-shift based assignments, quality = 0.0729, support = 2.86, residual support = 5.02: O HN THR 106 - HA VAL 105 2.34 +/- 0.10 85.292% * 95.1706% (0.07 10.0 2.86 5.03) = 99.932% kept HN ASP- 115 - HA LYS+ 110 11.89 +/- 2.35 2.261% * 0.6481% (0.50 1.0 0.02 0.02) = 0.018% HN THR 106 - HA LYS+ 110 11.58 +/- 2.44 2.183% * 0.5572% (0.43 1.0 0.02 0.02) = 0.015% HN ASN 89 - HA LYS+ 110 24.95 +/- 8.97 0.733% * 1.0829% (0.83 1.0 0.02 0.02) = 0.010% HN ALA 91 - HA LYS+ 110 25.42 +/-10.11 2.579% * 0.2265% (0.17 1.0 0.02 0.02) = 0.007% HN ASP- 28 - HA LYS+ 110 16.57 +/- 4.20 0.730% * 0.6943% (0.53 1.0 0.02 0.02) = 0.006% HN ASP- 28 - HA VAL 105 15.43 +/- 4.06 3.170% * 0.1186% (0.09 1.0 0.02 0.02) = 0.005% HN ASP- 115 - HB3 SER 49 19.45 +/- 8.15 1.214% * 0.2358% (0.18 1.0 0.02 0.02) = 0.004% HN ASP- 28 - HB3 SER 49 15.05 +/- 1.60 0.368% * 0.2526% (0.19 1.0 0.02 0.02) = 0.001% HN ASN 89 - HB3 SER 49 19.33 +/- 3.13 0.205% * 0.3939% (0.30 1.0 0.02 0.02) = 0.001% HN ASN 89 - HA VAL 105 26.85 +/- 6.89 0.298% * 0.1850% (0.14 1.0 0.02 0.02) = 0.001% HN ASP- 115 - HA VAL 105 16.87 +/- 3.68 0.400% * 0.1107% (0.08 1.0 0.02 0.02) = 0.001% HN THR 106 - HB3 SER 49 21.89 +/- 3.84 0.150% * 0.2027% (0.16 1.0 0.02 0.02) = 0.000% HN ALA 91 - HB3 SER 49 19.51 +/- 3.04 0.191% * 0.0824% (0.06 1.0 0.02 0.02) = 0.000% HN ALA 91 - HA VAL 105 27.78 +/- 6.56 0.228% * 0.0387% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 366 (8.07, 4.01, 62.55 ppm): 6 chemical-shift based assignments, quality = 0.633, support = 1.81, residual support = 4.88: * HN ASN 15 - HA VAL 13 4.08 +/- 0.60 74.907% * 56.6923% (0.64 1.87 5.42) = 86.300% kept HN LYS+ 110 - HA VAL 13 20.78 +/- 7.46 16.277% * 41.2206% (0.61 1.43 1.46) = 13.635% kept HN CYS 121 - HA VAL 13 24.35 +/- 8.91 2.612% * 0.5773% (0.61 0.02 0.02) = 0.031% HN MET 118 - HA VAL 13 24.26 +/- 8.39 1.250% * 0.7339% (0.77 0.02 0.02) = 0.019% HN VAL 122 - HA VAL 13 23.99 +/- 9.32 4.713% * 0.1392% (0.15 0.02 0.02) = 0.013% HN GLU- 75 - HA VAL 13 27.41 +/- 1.66 0.240% * 0.6366% (0.67 0.02 0.02) = 0.003% Distance limit 3.68 A violated in 0 structures by 0.27 A, kept. Peak 367 (7.80, 4.16, 62.61 ppm): 24 chemical-shift based assignments, quality = 0.291, support = 4.52, residual support = 30.9: * O HN VAL 87 - HA VAL 87 2.66 +/- 0.27 73.514% * 92.8860% (0.29 10.0 4.54 31.04) = 99.478% kept HN THR 46 - HB3 SER 49 6.23 +/- 1.16 7.964% * 4.2192% (0.46 1.0 0.57 2.65) = 0.489% kept HN ALA 93 - HA VAL 87 8.53 +/- 2.17 6.707% * 0.0988% (0.31 1.0 0.02 0.02) = 0.010% HN THR 46 - HA VAL 65 10.12 +/- 1.80 2.210% * 0.1365% (0.43 1.0 0.02 0.02) = 0.004% HN ALA 93 - HA VAL 105 26.26 +/- 6.55 0.714% * 0.2870% (0.90 1.0 0.02 0.02) = 0.003% HN LYS+ 55 - HA VAL 105 16.12 +/- 4.01 0.970% * 0.1885% (0.59 1.0 0.02 0.02) = 0.003% HN LYS+ 55 - HA VAL 65 12.50 +/- 2.76 1.288% * 0.0991% (0.31 1.0 0.02 0.02) = 0.002% HN LYS+ 55 - HA LYS+ 110 15.28 +/- 4.76 1.442% * 0.0829% (0.26 1.0 0.02 0.02) = 0.002% HN LYS+ 55 - HB3 SER 49 11.86 +/- 1.04 1.005% * 0.1069% (0.33 1.0 0.02 0.02) = 0.002% HN ALA 93 - HA LYS+ 110 24.68 +/- 8.82 0.709% * 0.1261% (0.39 1.0 0.02 0.02) = 0.001% HN VAL 87 - HA VAL 105 25.45 +/- 6.77 0.327% * 0.2696% (0.84 1.0 0.02 0.02) = 0.001% HN VAL 87 - HB3 SER 49 19.52 +/- 3.78 0.353% * 0.1530% (0.48 1.0 0.02 0.02) = 0.001% HN THR 46 - HA VAL 105 21.98 +/- 2.89 0.175% * 0.2596% (0.81 1.0 0.02 0.02) = 0.001% HN ALA 93 - HB3 SER 49 18.61 +/- 2.86 0.257% * 0.1628% (0.51 1.0 0.02 0.02) = 0.001% HN VAL 87 - HA LYS+ 110 24.50 +/- 7.79 0.336% * 0.1185% (0.37 1.0 0.02 0.02) = 0.001% HN THR 46 - HA VAL 73 13.83 +/- 0.96 0.599% * 0.0631% (0.20 1.0 0.02 0.02) = 0.001% HN THR 46 - HA LYS+ 110 20.83 +/- 4.27 0.229% * 0.1141% (0.36 1.0 0.02 0.02) = 0.000% HN THR 46 - HA VAL 87 19.97 +/- 2.71 0.258% * 0.0894% (0.28 1.0 0.02 0.02) = 0.000% HN ALA 93 - HA VAL 65 23.06 +/- 2.58 0.128% * 0.1509% (0.47 1.0 0.02 0.02) = 0.000% HN VAL 87 - HA VAL 65 23.31 +/- 2.50 0.128% * 0.1418% (0.44 1.0 0.02 0.02) = 0.000% HN ALA 93 - HA VAL 73 21.32 +/- 1.74 0.164% * 0.0697% (0.22 1.0 0.02 0.02) = 0.000% HN VAL 87 - HA VAL 73 21.26 +/- 1.40 0.159% * 0.0655% (0.20 1.0 0.02 0.02) = 0.000% HN LYS+ 55 - HA VAL 73 20.10 +/- 2.26 0.223% * 0.0458% (0.14 1.0 0.02 0.02) = 0.000% HN LYS+ 55 - HA VAL 87 23.22 +/- 2.72 0.142% * 0.0649% (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 368 (7.58, 0.70, 21.22 ppm): 10 chemical-shift based assignments, quality = 0.708, support = 5.55, residual support = 39.2: * HN VAL 65 - QG1 VAL 65 2.24 +/- 0.63 90.848% * 98.0742% (0.71 5.55 39.16) = 99.983% kept HN LYS+ 78 - QG1 VAL 65 14.65 +/- 1.77 0.978% * 0.4491% (0.90 0.02 0.02) = 0.005% HD21 ASN 15 - QG2 THR 96 14.29 +/- 3.25 1.595% * 0.1615% (0.32 0.02 0.02) = 0.003% HN LYS+ 78 - QG2 THR 96 12.55 +/- 1.97 1.271% * 0.1862% (0.37 0.02 0.02) = 0.003% HN ASP- 25 - QG1 VAL 65 10.64 +/- 2.28 2.512% * 0.0658% (0.13 0.02 0.02) = 0.002% HD21 ASN 15 - QG1 VAL 65 17.91 +/- 1.93 0.374% * 0.3896% (0.78 0.02 0.02) = 0.002% HD22 ASN 119 - QG1 VAL 65 19.44 +/- 5.79 0.310% * 0.3533% (0.71 0.02 0.02) = 0.001% HN VAL 65 - QG2 THR 96 14.70 +/- 1.07 0.629% * 0.1465% (0.29 0.02 0.02) = 0.001% HD22 ASN 119 - QG2 THR 96 21.91 +/- 8.53 0.392% * 0.1465% (0.29 0.02 0.02) = 0.001% HN ASP- 25 - QG2 THR 96 12.55 +/- 2.24 1.091% * 0.0273% (0.05 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.02 A, kept. Peak 372 (4.33, 0.92, 21.14 ppm): 6 chemical-shift based assignments, quality = 0.281, support = 0.02, residual support = 0.02: T HA ILE 29 - HG3 LYS+ 110 17.26 +/- 4.39 8.904% * 65.2513% (0.29 10.00 0.02 0.02) = 48.669% kept HA ALA 93 - QG2 VAL 87 7.21 +/- 1.97 43.068% * 7.2490% (0.32 1.00 0.02 0.02) = 26.153% kept T HA ILE 29 - QG2 VAL 105 14.13 +/- 3.09 9.259% * 10.8945% (0.05 10.00 0.02 0.02) = 8.450% kept HA ILE 29 - QG2 VAL 87 11.75 +/- 2.93 20.806% * 4.5966% (0.20 1.00 0.02 0.02) = 8.011% kept HA ALA 93 - HG3 LYS+ 110 24.57 +/- 9.02 8.539% * 10.2905% (0.46 1.00 0.02 0.02) = 7.361% kept HA ALA 93 - QG2 VAL 105 21.29 +/- 5.49 9.424% * 1.7181% (0.08 1.00 0.02 0.02) = 1.356% kept Distance limit 3.57 A violated in 17 structures by 3.03 A, eliminated. Peak unassigned. Peak 374 (4.17, 4.16, 62.60 ppm): 5 diagonal assignments: * HA VAL 105 - HA VAL 105 (0.92) kept HB3 SER 49 - HB3 SER 49 (0.50) kept HA VAL 65 - HA VAL 65 (0.42) kept HA VAL 73 - HA VAL 73 (0.20) kept HA VAL 87 - HA VAL 87 (0.16) kept Peak 377 (4.01, 4.00, 62.58 ppm): 1 diagonal assignment: * HA VAL 13 - HA VAL 13 (0.74) kept Peak 379 (4.01, 0.82, 21.27 ppm): 8 chemical-shift based assignments, quality = 0.2, support = 2.12, residual support = 14.2: * O T HA VAL 13 - QG2 VAL 13 3.10 +/- 0.22 55.706% * 71.5805% (0.17 10.0 10.00 1.93 11.25) = 84.034% kept HB THR 95 - QG1 VAL 94 3.96 +/- 0.52 29.391% * 25.4349% (0.38 1.0 1.00 3.17 30.04) = 15.755% kept HA1 GLY 92 - QG1 VAL 94 6.25 +/- 0.91 9.186% * 0.7488% (0.10 1.0 1.00 0.34 0.02) = 0.145% kept T HA VAL 13 - QG1 VAL 94 11.59 +/- 1.75 1.450% * 1.8971% (0.44 1.0 10.00 0.02 0.02) = 0.058% HA THR 38 - QG1 VAL 94 11.01 +/- 1.28 1.396% * 0.1897% (0.44 1.0 1.00 0.02 0.02) = 0.006% HB THR 95 - QG2 VAL 13 13.89 +/- 2.25 0.893% * 0.0606% (0.14 1.0 1.00 0.02 0.02) = 0.001% HA THR 38 - QG2 VAL 13 17.22 +/- 2.67 0.433% * 0.0716% (0.17 1.0 1.00 0.02 0.02) = 0.001% HA1 GLY 92 - QG2 VAL 13 12.37 +/- 3.00 1.545% * 0.0168% (0.04 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 386 (3.45, 0.70, 21.19 ppm): 12 chemical-shift based assignments, quality = 0.507, support = 1.66, residual support = 2.07: T HA ILE 48 - QG1 VAL 65 5.02 +/- 1.62 24.048% * 86.6150% (0.45 10.00 1.79 2.47) = 82.528% kept HA VAL 62 - QG1 VAL 65 3.47 +/- 1.61 46.024% * 9.3747% (0.80 1.00 1.09 0.16) = 17.095% kept T HA1 GLY 71 - QG2 THR 96 8.45 +/- 1.57 5.996% * 0.4241% (0.20 10.00 0.02 0.02) = 0.101% kept T HA VAL 40 - QG2 THR 96 10.53 +/- 1.38 3.081% * 0.6931% (0.32 10.00 0.02 0.02) = 0.085% T HA1 GLY 71 - QG1 VAL 65 13.64 +/- 1.38 1.462% * 1.3078% (0.61 10.00 0.02 0.02) = 0.076% HA VAL 40 - QG1 VAL 65 9.67 +/- 1.22 5.191% * 0.2137% (0.99 1.00 0.02 0.02) = 0.044% HA VAL 80 - QG2 THR 96 8.44 +/- 2.00 8.145% * 0.0685% (0.32 1.00 0.02 0.02) = 0.022% T HA VAL 62 - QG2 THR 96 15.57 +/- 1.84 0.718% * 0.5600% (0.26 10.00 0.02 0.02) = 0.016% HA VAL 80 - QG1 VAL 65 13.15 +/- 1.08 1.444% * 0.2113% (0.98 1.00 0.02 0.02) = 0.012% T HA ILE 48 - QG2 THR 96 14.72 +/- 1.07 0.890% * 0.3135% (0.15 10.00 0.02 0.02) = 0.011% HD3 PRO 31 - QG1 VAL 65 14.52 +/- 1.79 1.073% * 0.1648% (0.76 1.00 0.02 0.02) = 0.007% HD3 PRO 31 - QG2 THR 96 12.87 +/- 2.34 1.927% * 0.0534% (0.25 1.00 0.02 0.02) = 0.004% Distance limit 3.66 A violated in 0 structures by 0.22 A, kept. Peak 389 (2.13, 4.15, 62.59 ppm): 60 chemical-shift based assignments, quality = 0.678, support = 1.84, residual support = 12.5: * O HB VAL 105 - HA VAL 105 2.43 +/- 0.30 38.016% * 51.0568% (0.81 10.0 1.00 1.74 7.87) = 78.052% kept O T HB VAL 87 - HA VAL 87 2.50 +/- 0.15 34.477% * 14.6846% (0.20 10.0 10.00 2.31 31.04) = 20.359% kept T HB VAL 47 - HB3 SER 49 7.46 +/- 0.64 1.361% * 10.7281% (0.18 1.0 10.00 1.63 0.54) = 0.587% kept T HG2 GLU- 45 - HB3 SER 49 9.20 +/- 1.16 0.813% * 12.6671% (0.53 1.0 10.00 0.66 0.83) = 0.414% kept HG2 PRO 112 - HA LYS+ 110 7.26 +/- 1.70 2.594% * 1.9108% (0.52 1.0 1.00 1.01 0.26) = 0.199% kept HG2 PRO 112 - HA VAL 105 11.03 +/- 4.78 2.030% * 2.2025% (0.81 1.0 1.00 0.75 0.02) = 0.180% kept T HB3 GLU- 75 - HA VAL 73 7.22 +/- 0.76 1.507% * 2.7346% (0.13 1.0 10.00 0.57 0.15) = 0.166% kept T HB VAL 87 - HA VAL 105 25.31 +/- 7.58 0.684% * 0.4240% (0.58 1.0 10.00 0.02 0.02) = 0.012% T HB2 GLU- 56 - HB3 SER 49 13.11 +/- 3.45 0.507% * 0.2656% (0.37 1.0 10.00 0.02 0.02) = 0.005% T HB3 GLU- 75 - HA VAL 65 14.70 +/- 2.17 0.389% * 0.2200% (0.30 1.0 10.00 0.02 0.02) = 0.003% HB2 ASP- 28 - HA VAL 105 16.56 +/- 4.73 1.284% * 0.0605% (0.83 1.0 1.00 0.02 0.02) = 0.003% T HB VAL 87 - HA LYS+ 110 24.39 +/- 7.93 0.189% * 0.2719% (0.37 1.0 10.00 0.02 0.02) = 0.002% HB VAL 105 - HA LYS+ 110 11.73 +/- 3.85 0.998% * 0.0377% (0.52 1.0 1.00 0.02 0.02) = 0.002% T HB VAL 87 - HB3 SER 49 20.12 +/- 3.97 0.125% * 0.2502% (0.34 1.0 10.00 0.02 0.02) = 0.001% HB2 GLU- 56 - HA VAL 65 12.21 +/- 3.70 1.691% * 0.0182% (0.25 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 56 - HA LYS+ 110 16.65 +/- 6.41 1.023% * 0.0289% (0.40 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 56 - HA VAL 105 17.44 +/- 5.09 0.573% * 0.0450% (0.62 1.0 1.00 0.02 0.02) = 0.001% T HB3 GLU- 75 - HB3 SER 49 19.77 +/- 1.88 0.079% * 0.3213% (0.44 1.0 10.00 0.02 0.02) = 0.001% HB VAL 47 - HA VAL 65 7.08 +/- 2.07 2.764% * 0.0090% (0.12 1.0 1.00 0.02 0.97) = 0.001% HB2 ASP- 28 - HA LYS+ 110 17.34 +/- 5.27 0.597% * 0.0388% (0.53 1.0 1.00 0.02 0.02) = 0.001% HG2 GLU- 45 - HA VAL 65 10.22 +/- 2.03 0.828% * 0.0262% (0.36 1.0 1.00 0.02 0.02) = 0.001% T HB3 GLU- 75 - HA VAL 105 24.92 +/- 2.49 0.039% * 0.5446% (0.75 1.0 10.00 0.02 0.02) = 0.001% T HB3 GLU- 75 - HA LYS+ 110 26.34 +/- 5.79 0.045% * 0.3492% (0.48 1.0 10.00 0.02 0.02) = 0.001% HG2 PRO 112 - HA VAL 65 14.71 +/- 6.26 0.621% * 0.0238% (0.33 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 112 - HB3 SER 49 17.45 +/- 6.00 0.330% * 0.0348% (0.48 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 28 - HA VAL 87 12.86 +/- 3.83 0.549% * 0.0210% (0.29 1.0 1.00 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA VAL 87 21.87 +/- 2.11 0.058% * 0.1886% (0.26 1.0 10.00 0.02 0.02) = 0.000% HB VAL 105 - HA VAL 65 15.71 +/- 5.15 0.380% * 0.0237% (0.33 1.0 1.00 0.02 0.02) = 0.000% T HB VAL 87 - HA VAL 65 23.86 +/- 3.07 0.044% * 0.1713% (0.24 1.0 10.00 0.02 0.02) = 0.000% HB3 LEU 43 - HA VAL 65 10.10 +/- 1.58 0.671% * 0.0109% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 43 - HB3 SER 49 10.79 +/- 1.01 0.453% * 0.0159% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 28 - HB3 SER 49 14.88 +/- 1.64 0.183% * 0.0357% (0.49 1.0 1.00 0.02 0.02) = 0.000% HB VAL 105 - HA VAL 87 25.30 +/- 6.91 0.318% * 0.0204% (0.28 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 28 - HA VAL 65 15.61 +/- 2.81 0.206% * 0.0244% (0.34 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HA VAL 87 23.45 +/- 7.41 0.213% * 0.0204% (0.28 1.0 1.00 0.02 0.02) = 0.000% T HB VAL 87 - HA VAL 73 22.21 +/- 1.73 0.050% * 0.0753% (0.10 1.0 10.00 0.02 0.02) = 0.000% HG2 GLU- 45 - HA VAL 105 23.40 +/- 3.11 0.055% * 0.0650% (0.89 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 43 - HA VAL 73 9.66 +/- 0.85 0.634% * 0.0048% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 78 - HA VAL 73 10.26 +/- 1.06 0.529% * 0.0057% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB VAL 47 - HA VAL 105 18.09 +/- 3.20 0.123% * 0.0224% (0.31 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 45 - HA LYS+ 110 22.55 +/- 4.19 0.061% * 0.0417% (0.57 1.0 1.00 0.02 0.02) = 0.000% HB VAL 105 - HB3 SER 49 21.79 +/- 3.52 0.069% * 0.0347% (0.48 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 45 - HA VAL 73 14.46 +/- 1.43 0.183% * 0.0115% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB VAL 47 - HA LYS+ 110 18.23 +/- 3.82 0.123% * 0.0143% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 43 - HA VAL 105 21.55 +/- 2.50 0.059% * 0.0269% (0.37 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 78 - HA VAL 65 17.23 +/- 1.51 0.109% * 0.0129% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 28 - HA VAL 73 16.88 +/- 1.94 0.129% * 0.0107% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB VAL 47 - HA VAL 73 11.72 +/- 0.93 0.349% * 0.0040% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 78 - HB3 SER 49 19.95 +/- 1.75 0.072% * 0.0188% (0.26 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 43 - HA LYS+ 110 21.50 +/- 4.59 0.075% * 0.0173% (0.24 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HA VAL 73 19.88 +/- 5.01 0.101% * 0.0105% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 78 - HA VAL 105 26.64 +/- 3.31 0.033% * 0.0319% (0.44 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 45 - HA VAL 87 24.08 +/- 2.73 0.046% * 0.0225% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 43 - HA VAL 87 17.98 +/- 1.83 0.104% * 0.0093% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB VAL 105 - HA VAL 73 19.33 +/- 2.83 0.092% * 0.0104% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 56 - HA VAL 73 20.15 +/- 3.57 0.113% * 0.0080% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 78 - HA VAL 87 18.94 +/- 0.95 0.079% * 0.0110% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 78 - HA LYS+ 110 27.48 +/- 5.93 0.042% * 0.0205% (0.28 1.0 1.00 0.02 0.02) = 0.000% HB VAL 47 - HA VAL 87 19.01 +/- 2.48 0.097% * 0.0077% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 56 - HA VAL 87 25.75 +/- 2.79 0.035% * 0.0156% (0.21 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 390 (2.04, 4.13, 62.49 ppm): 42 chemical-shift based assignments, quality = 0.815, support = 1.98, residual support = 28.2: * O T HB3 LYS+ 110 - HA LYS+ 110 2.74 +/- 0.24 42.076% * 80.0934% (0.82 10.0 10.00 2.00 28.71) = 98.240% kept T HB2 GLU- 45 - HB3 SER 49 7.17 +/- 1.30 3.484% * 13.1869% (0.35 1.0 10.00 0.77 0.83) = 1.339% kept HG2 PRO 112 - HA LYS+ 110 7.26 +/- 1.70 3.322% * 3.2733% (0.67 1.0 1.00 1.01 0.26) = 0.317% kept HG2 PRO 112 - HA VAL 105 11.03 +/- 4.78 3.503% * 0.6636% (0.18 1.0 1.00 0.75 0.02) = 0.068% HB3 PRO 31 - HA LYS+ 110 19.68 +/- 7.94 8.313% * 0.0296% (0.30 1.0 1.00 0.02 0.02) = 0.007% T HG3 GLU- 64 - HB3 SER 49 13.42 +/- 2.56 0.711% * 0.1872% (0.19 1.0 10.00 0.02 0.02) = 0.004% T HB3 GLU- 64 - HB3 SER 49 13.41 +/- 2.32 0.887% * 0.1335% (0.14 1.0 10.00 0.02 0.02) = 0.003% T HB3 LYS+ 110 - HB3 SER 49 19.66 +/- 4.92 0.226% * 0.2971% (0.31 1.0 10.00 0.02 0.02) = 0.002% T HB3 GLU- 54 - HB3 SER 49 14.25 +/- 1.18 0.331% * 0.1732% (0.18 1.0 10.00 0.02 0.02) = 0.002% HB ILE 101 - HA LYS+ 110 13.82 +/- 4.18 2.577% * 0.0213% (0.22 1.0 1.00 0.02 0.02) = 0.002% HG2 PRO 116 - HB3 SER 49 18.09 +/- 8.99 9.899% * 0.0055% (0.06 1.0 1.00 0.02 0.02) = 0.002% HG2 PRO 116 - HA LYS+ 110 13.54 +/- 3.18 3.532% * 0.0148% (0.15 1.0 1.00 0.02 0.02) = 0.002% T HB3 GLU- 75 - HA LYS+ 110 26.34 +/- 5.79 0.074% * 0.6570% (0.67 1.0 10.00 0.02 0.02) = 0.001% HB3 LYS+ 110 - HA VAL 105 11.69 +/- 3.29 2.040% * 0.0220% (0.23 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 86 - HA LYS+ 110 24.73 +/- 8.07 0.385% * 0.0957% (0.98 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 54 - HA VAL 105 16.09 +/- 6.02 2.774% * 0.0128% (0.13 1.0 1.00 0.02 0.02) = 0.001% T HB3 GLU- 10 - HB3 SER 49 18.01 +/- 3.63 0.244% * 0.1335% (0.14 1.0 10.00 0.02 0.02) = 0.001% T HB3 GLU- 75 - HB3 SER 49 19.77 +/- 1.88 0.118% * 0.2437% (0.25 1.0 10.00 0.02 0.02) = 0.001% HB3 GLU- 54 - HA LYS+ 110 15.98 +/- 4.98 0.535% * 0.0467% (0.48 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 107 - HA VAL 105 6.76 +/- 1.23 3.626% * 0.0046% (0.05 1.0 1.00 0.02 0.14) = 0.000% HB3 GLU- 10 - HA LYS+ 110 21.96 +/- 8.88 0.437% * 0.0360% (0.37 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 64 - HA LYS+ 110 18.76 +/- 5.27 0.280% * 0.0504% (0.52 1.0 1.00 0.02 0.02) = 0.000% HB ILE 101 - HA VAL 105 8.89 +/- 1.98 2.400% * 0.0059% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 107 - HA LYS+ 110 10.57 +/- 1.08 0.829% * 0.0168% (0.17 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 SER 49 17.45 +/- 6.00 0.574% * 0.0241% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 64 - HA LYS+ 110 17.55 +/- 5.25 0.350% * 0.0360% (0.37 1.0 1.00 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA VAL 105 24.92 +/- 2.49 0.065% * 0.1802% (0.18 1.0 10.00 0.02 0.02) = 0.000% HB VAL 62 - HB3 SER 49 10.59 +/- 1.40 0.929% * 0.0110% (0.11 1.0 1.00 0.02 0.18) = 0.000% HG3 PRO 86 - HB3 SER 49 19.53 +/- 4.21 0.282% * 0.0355% (0.36 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 64 - HA VAL 105 15.69 +/- 5.67 0.953% * 0.0099% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 10 - HA VAL 105 23.10 +/- 8.35 0.924% * 0.0099% (0.10 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 64 - HA VAL 105 17.16 +/- 5.86 0.642% * 0.0138% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 45 - HA LYS+ 110 22.09 +/- 4.06 0.096% * 0.0925% (0.95 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 86 - HA VAL 105 25.23 +/- 7.14 0.337% * 0.0262% (0.27 1.0 1.00 0.02 0.02) = 0.000% T HB3 GLU- 107 - HB3 SER 49 20.54 +/- 3.94 0.131% * 0.0623% (0.06 1.0 10.00 0.02 0.02) = 0.000% HB3 PRO 31 - HB3 SER 49 13.78 +/- 2.56 0.480% * 0.0110% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB VAL 62 - HA LYS+ 110 20.46 +/- 4.62 0.175% * 0.0296% (0.30 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - HA VAL 105 17.19 +/- 4.76 0.792% * 0.0041% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 45 - HA VAL 105 23.54 +/- 3.16 0.081% * 0.0254% (0.26 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HA VAL 105 22.23 +/- 5.60 0.218% * 0.0081% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB ILE 101 - HB3 SER 49 17.08 +/- 1.80 0.222% * 0.0079% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB VAL 62 - HA VAL 105 19.99 +/- 3.60 0.148% * 0.0081% (0.08 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 391 (2.05, 0.91, 21.27 ppm): 56 chemical-shift based assignments, quality = 0.571, support = 2.52, residual support = 29.1: * O T HB3 LYS+ 110 - HG3 LYS+ 110 2.44 +/- 0.16 29.172% * 34.1643% (0.52 10.0 10.00 1.93 28.71) = 68.749% kept T HG3 PRO 86 - QG2 VAL 87 4.09 +/- 0.78 8.786% * 47.0756% (0.72 1.0 10.00 4.13 32.91) = 28.530% kept T HG2 PRO 112 - HG3 LYS+ 110 8.42 +/- 2.03 1.917% * 11.8621% (0.44 1.0 10.00 0.82 0.26) = 1.569% kept T HG2 PRO 112 - QG2 VAL 105 8.80 +/- 4.31 4.140% * 2.8510% (0.21 1.0 10.00 0.42 0.02) = 0.814% kept HB3 GLU- 10 - QG2 VAL 87 9.98 +/- 5.54 5.891% * 0.4082% (0.24 1.0 1.00 0.51 0.02) = 0.166% kept HB3 GLU- 107 - QG2 VAL 105 4.86 +/- 1.85 11.673% * 0.0919% (0.05 1.0 1.00 0.59 0.14) = 0.074% T HB3 LYS+ 110 - QG2 VAL 105 9.25 +/- 3.26 2.536% * 0.1604% (0.24 1.0 10.00 0.02 0.02) = 0.028% HB3 PRO 31 - QG2 VAL 87 8.70 +/- 5.05 8.658% * 0.0131% (0.20 1.0 1.00 0.02 0.02) = 0.008% T HG3 PRO 86 - HG3 LYS+ 110 24.95 +/- 8.32 0.186% * 0.4267% (0.65 1.0 10.00 0.02 0.02) = 0.005% T HG3 PRO 86 - QG2 VAL 80 10.39 +/- 1.35 0.423% * 0.1768% (0.27 1.0 10.00 0.02 0.02) = 0.005% T HG2 PRO 116 - QG2 VAL 105 14.02 +/- 4.16 2.708% * 0.0271% (0.04 1.0 10.00 0.02 0.02) = 0.005% T HB3 LYS+ 110 - QG2 VAL 87 20.19 +/- 5.99 0.189% * 0.3770% (0.57 1.0 10.00 0.02 0.02) = 0.005% T HB3 GLU- 75 - QG2 VAL 80 9.86 +/- 1.15 0.566% * 0.1230% (0.19 1.0 10.00 0.02 0.02) = 0.005% T HB3 GLU- 64 - QG2 VAL 105 13.33 +/- 5.05 0.865% * 0.0683% (0.10 1.0 10.00 0.02 0.02) = 0.004% T HG3 PRO 86 - QG2 VAL 105 21.27 +/- 5.88 0.247% * 0.2004% (0.30 1.0 10.00 0.02 0.02) = 0.003% T HG2 PRO 112 - QG2 VAL 87 19.42 +/- 5.81 0.155% * 0.3198% (0.49 1.0 10.00 0.02 0.02) = 0.003% T HG2 PRO 116 - QG2 VAL 87 20.21 +/- 8.15 0.526% * 0.0637% (0.10 1.0 10.00 0.02 0.02) = 0.002% T HG2 PRO 116 - HG3 LYS+ 110 14.16 +/- 3.41 0.479% * 0.0577% (0.09 1.0 10.00 0.02 0.02) = 0.002% HB3 GLU- 54 - QG2 VAL 105 13.17 +/- 4.99 3.075% * 0.0090% (0.14 1.0 1.00 0.02 0.02) = 0.002% HB3 PRO 31 - HG3 LYS+ 110 20.43 +/- 7.58 2.316% * 0.0119% (0.18 1.0 1.00 0.02 0.02) = 0.002% HB3 GLU- 107 - QG2 VAL 87 19.36 +/- 7.11 3.353% * 0.0073% (0.11 1.0 1.00 0.02 0.02) = 0.002% T HB3 GLU- 75 - QG2 VAL 87 18.55 +/- 1.87 0.073% * 0.3274% (0.50 1.0 10.00 0.02 0.02) = 0.002% HG3 GLU- 64 - QG2 VAL 105 14.51 +/- 5.12 2.293% * 0.0098% (0.15 1.0 1.00 0.02 0.02) = 0.002% T HG2 PRO 112 - QG2 VAL 80 19.69 +/- 5.51 0.180% * 0.1201% (0.18 1.0 10.00 0.02 0.02) = 0.001% HB3 GLU- 54 - HG3 LYS+ 110 16.53 +/- 5.73 1.122% * 0.0191% (0.29 1.0 1.00 0.02 0.02) = 0.001% T HB3 LYS+ 110 - QG2 VAL 80 21.28 +/- 6.05 0.150% * 0.1416% (0.22 1.0 10.00 0.02 0.02) = 0.001% HB ILE 101 - HG3 LYS+ 110 14.42 +/- 4.56 1.722% * 0.0106% (0.16 1.0 1.00 0.02 0.02) = 0.001% T HB3 GLU- 75 - HG3 LYS+ 110 26.39 +/- 6.99 0.048% * 0.2967% (0.45 1.0 10.00 0.02 0.02) = 0.001% T HB VAL 62 - QG2 VAL 105 16.95 +/- 3.21 0.153% * 0.0683% (0.10 1.0 10.00 0.02 0.02) = 0.001% HB ILE 101 - QG2 VAL 105 7.95 +/- 1.98 1.774% * 0.0050% (0.08 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 10 - QG2 VAL 105 19.22 +/- 6.74 1.085% * 0.0068% (0.10 1.0 1.00 0.02 0.02) = 0.001% T HB3 GLU- 75 - QG2 VAL 105 21.42 +/- 2.11 0.049% * 0.1394% (0.21 1.0 10.00 0.02 0.02) = 0.000% HB2 GLU- 45 - QG2 VAL 80 11.91 +/- 1.20 0.332% * 0.0173% (0.26 1.0 1.00 0.02 0.02) = 0.000% T HG2 PRO 116 - QG2 VAL 80 20.45 +/- 7.29 0.162% * 0.0239% (0.04 1.0 10.00 0.02 0.02) = 0.000% HG3 GLU- 64 - HG3 LYS+ 110 18.90 +/- 5.88 0.185% * 0.0208% (0.32 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 64 - HG3 LYS+ 110 17.77 +/- 5.77 0.234% * 0.0146% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 10 - HG3 LYS+ 110 22.64 +/- 8.53 0.233% * 0.0146% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 45 - QG2 VAL 87 19.26 +/- 2.03 0.067% * 0.0461% (0.70 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 107 - HG3 LYS+ 110 11.53 +/- 1.60 0.385% * 0.0066% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 45 - HG3 LYS+ 110 22.40 +/- 4.92 0.059% * 0.0418% (0.64 1.0 1.00 0.02 0.02) = 0.000% HB VAL 62 - HG3 LYS+ 110 20.72 +/- 5.80 0.162% * 0.0146% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB ILE 101 - QG2 VAL 87 17.24 +/- 3.71 0.199% * 0.0117% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 54 - QG2 VAL 87 18.74 +/- 3.46 0.093% * 0.0211% (0.32 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 45 - QG2 VAL 105 19.76 +/- 2.67 0.081% * 0.0196% (0.30 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - QG2 VAL 105 18.29 +/- 4.94 0.254% * 0.0056% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB VAL 62 - QG2 VAL 80 14.23 +/- 1.94 0.167% * 0.0060% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - QG2 VAL 80 13.63 +/- 1.78 0.181% * 0.0049% (0.07 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 64 - QG2 VAL 87 22.78 +/- 2.22 0.037% * 0.0229% (0.35 1.0 1.00 0.02 0.02) = 0.000% HB VAL 62 - QG2 VAL 87 20.76 +/- 3.10 0.053% * 0.0161% (0.24 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 64 - QG2 VAL 80 17.73 +/- 1.43 0.093% * 0.0086% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 10 - QG2 VAL 80 16.27 +/- 2.36 0.121% * 0.0060% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 64 - QG2 VAL 87 22.04 +/- 2.38 0.041% * 0.0161% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 64 - QG2 VAL 80 17.42 +/- 1.55 0.095% * 0.0060% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 54 - QG2 VAL 80 19.95 +/- 2.20 0.063% * 0.0079% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB ILE 101 - QG2 VAL 80 16.97 +/- 1.38 0.098% * 0.0044% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 107 - QG2 VAL 80 21.14 +/- 4.54 0.097% * 0.0027% (0.04 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 393 (1.98, 4.18, 62.90 ppm): 75 chemical-shift based assignments, quality = 0.709, support = 2.72, residual support = 40.8: * O T HB VAL 73 - HA VAL 73 2.56 +/- 0.30 41.347% * 76.5026% (0.72 10.0 10.00 2.73 41.14) = 97.861% kept HB2 PRO 86 - HA VAL 87 5.49 +/- 0.50 6.103% * 7.6729% (0.51 1.0 1.00 2.81 32.91) = 1.449% kept T HB3 GLU- 75 - HA VAL 73 7.22 +/- 0.76 2.444% * 4.4712% (0.15 1.0 10.00 0.57 0.15) = 0.338% kept HG3 PRO 104 - HA VAL 105 6.16 +/- 0.59 3.643% * 1.9042% (0.18 1.0 1.00 1.96 14.37) = 0.215% kept HG2 PRO 112 - HA VAL 105 11.03 +/- 4.78 2.446% * 0.4424% (0.11 1.0 1.00 0.75 0.02) = 0.033% T HB3 MET 118 - HA VAL 87 25.14 +/-12.15 4.189% * 0.1533% (0.14 1.0 10.00 0.02 0.02) = 0.020% T HB3 GLU- 56 - HB3 SER 49 13.38 +/- 3.62 0.545% * 0.8343% (0.78 1.0 10.00 0.02 0.02) = 0.014% T HB VAL 73 - HA VAL 65 10.53 +/- 1.64 0.692% * 0.4197% (0.39 1.0 10.00 0.02 0.02) = 0.009% T HB2 LYS+ 108 - HB3 SER 49 19.34 +/- 5.62 0.235% * 0.9119% (0.85 1.0 10.00 0.02 0.02) = 0.007% T HB2 PRO 86 - HB3 SER 49 18.78 +/- 4.44 0.196% * 0.9221% (0.86 1.0 10.00 0.02 0.02) = 0.006% HG3 PRO 116 - HB3 SER 49 18.04 +/- 8.91 6.651% * 0.0184% (0.17 1.0 1.00 0.02 0.02) = 0.004% T HB2 GLU- 18 - HB3 SER 49 12.73 +/- 2.88 0.618% * 0.1841% (0.17 1.0 10.00 0.02 0.02) = 0.004% T HB3 MET 118 - HB3 SER 49 21.49 +/- 7.22 0.423% * 0.2587% (0.24 1.0 10.00 0.02 0.02) = 0.003% T HB2 PRO 86 - HA VAL 73 20.02 +/- 1.35 0.096% * 1.0442% (0.98 1.0 10.00 0.02 0.02) = 0.003% T HB2 HIS+ 14 - HB3 SER 49 14.87 +/- 4.33 0.386% * 0.2587% (0.24 1.0 10.00 0.02 0.02) = 0.003% T HB VAL 13 - HB3 SER 49 16.01 +/- 4.94 0.427% * 0.2071% (0.19 1.0 10.00 0.02 0.02) = 0.003% HB2 LYS+ 108 - HA VAL 105 8.26 +/- 2.08 3.437% * 0.0238% (0.22 1.0 1.00 0.02 0.02) = 0.003% T HB2 PRO 35 - HB3 SER 49 12.22 +/- 2.53 0.552% * 0.1435% (0.13 1.0 10.00 0.02 0.02) = 0.002% T HB3 GLU- 75 - HA VAL 65 14.70 +/- 2.17 0.873% * 0.0867% (0.08 1.0 10.00 0.02 0.02) = 0.002% HB3 GLU- 56 - HA VAL 65 12.37 +/- 3.63 1.446% * 0.0518% (0.49 1.0 1.00 0.02 0.02) = 0.002% T HB VAL 73 - HB3 SER 49 19.64 +/- 1.41 0.107% * 0.6755% (0.63 1.0 10.00 0.02 0.02) = 0.002% HB2 HIS+ 14 - HA VAL 87 14.68 +/- 5.27 3.732% * 0.0153% (0.14 1.0 1.00 0.02 0.02) = 0.002% T HB2 PRO 86 - HA VAL 65 22.26 +/- 3.09 0.080% * 0.5729% (0.54 1.0 10.00 0.02 0.02) = 0.001% T HB2 PRO 86 - HA VAL 105 25.20 +/- 5.98 0.138% * 0.2403% (0.22 1.0 10.00 0.02 0.02) = 0.001% T HB3 GLU- 109 - HB3 SER 49 21.01 +/- 4.24 0.112% * 0.2871% (0.27 1.0 10.00 0.02 0.02) = 0.001% HG3 PRO 104 - HA VAL 65 14.63 +/- 4.85 0.656% * 0.0463% (0.43 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 112 - HA VAL 65 14.71 +/- 6.26 1.032% * 0.0283% (0.26 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 108 - HA VAL 65 16.29 +/- 4.46 0.502% * 0.0567% (0.53 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 108 - HA VAL 73 19.82 +/- 3.89 0.216% * 0.1033% (0.97 1.0 1.00 0.02 0.02) = 0.001% T HB VAL 73 - HA VAL 105 19.54 +/- 2.67 0.113% * 0.1760% (0.16 1.0 10.00 0.02 0.02) = 0.001% HG3 PRO 112 - HA VAL 105 10.74 +/- 5.27 3.598% * 0.0054% (0.05 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 18 - HA VAL 87 9.84 +/- 2.54 1.742% * 0.0109% (0.10 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 112 - HB3 SER 49 17.45 +/- 6.00 0.400% * 0.0455% (0.43 1.0 1.00 0.02 0.02) = 0.001% T HB3 GLU- 75 - HB3 SER 49 19.77 +/- 1.88 0.129% * 0.1396% (0.13 1.0 10.00 0.02 0.02) = 0.001% HG3 PRO 116 - HA VAL 87 24.63 +/-10.39 1.384% * 0.0109% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 56 - HA VAL 73 20.22 +/- 3.62 0.151% * 0.0945% (0.88 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 109 - HA VAL 105 10.18 +/- 2.72 1.808% * 0.0075% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 56 - HA VAL 105 17.37 +/- 4.86 0.566% * 0.0217% (0.20 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA VAL 73 18.71 +/- 3.13 0.141% * 0.0844% (0.79 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA VAL 87 22.98 +/- 8.03 0.221% * 0.0541% (0.51 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HB3 SER 49 21.75 +/- 4.47 0.117% * 0.0745% (0.70 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 112 - HB3 SER 49 18.22 +/- 6.03 0.403% * 0.0207% (0.19 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 112 - HA VAL 65 15.33 +/- 6.12 0.647% * 0.0129% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB VAL 13 - HA VAL 87 16.54 +/- 4.28 0.651% * 0.0123% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HA VAL 73 19.88 +/- 5.01 0.154% * 0.0515% (0.48 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 109 - HA VAL 65 18.43 +/- 4.11 0.390% * 0.0178% (0.17 1.0 1.00 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA VAL 87 21.87 +/- 2.11 0.083% * 0.0827% (0.08 1.0 10.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA VAL 87 26.51 +/- 6.02 0.142% * 0.0442% (0.41 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HA VAL 87 23.45 +/- 7.41 0.186% * 0.0270% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 109 - HA VAL 73 22.21 +/- 4.87 0.149% * 0.0325% (0.30 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 109 - HA VAL 87 24.52 +/- 8.18 0.276% * 0.0170% (0.16 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 116 - HA VAL 65 18.31 +/- 5.92 0.401% * 0.0114% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 35 - HA VAL 87 17.21 +/- 4.10 0.407% * 0.0085% (0.08 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 112 - HA VAL 73 20.25 +/- 4.85 0.137% * 0.0235% (0.22 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 116 - HA VAL 73 23.33 +/- 5.13 0.138% * 0.0208% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 18 - HA VAL 73 18.58 +/- 1.46 0.136% * 0.0208% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HA VAL 87 24.03 +/- 2.11 0.065% * 0.0401% (0.37 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 56 - HA VAL 87 25.67 +/- 2.87 0.051% * 0.0495% (0.46 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 116 - HA VAL 105 16.74 +/- 4.43 0.455% * 0.0048% (0.04 1.0 1.00 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA VAL 105 24.92 +/- 2.49 0.055% * 0.0364% (0.03 1.0 10.00 0.02 0.02) = 0.000% HB3 MET 118 - HA VAL 65 23.05 +/- 5.29 0.124% * 0.0161% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 118 - HA VAL 73 27.67 +/- 4.66 0.061% * 0.0293% (0.27 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 112 - HA VAL 87 23.79 +/- 7.26 0.144% * 0.0123% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB2 HIS+ 14 - HA VAL 73 26.00 +/- 2.40 0.050% * 0.0293% (0.27 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 18 - HA VAL 65 18.75 +/- 1.94 0.128% * 0.0114% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB VAL 13 - HA VAL 65 23.32 +/- 4.58 0.102% * 0.0129% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 35 - HA VAL 73 21.48 +/- 1.34 0.079% * 0.0163% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB2 HIS+ 14 - HA VAL 65 22.72 +/- 2.94 0.074% * 0.0161% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB VAL 13 - HA VAL 73 26.95 +/- 3.29 0.051% * 0.0235% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 118 - HA VAL 105 20.96 +/- 5.50 0.149% * 0.0067% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 35 - HA VAL 65 20.62 +/- 2.10 0.093% * 0.0089% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB2 HIS+ 14 - HA VAL 105 25.15 +/- 5.29 0.090% * 0.0067% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 18 - HA VAL 105 24.59 +/- 5.21 0.126% * 0.0048% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB VAL 13 - HA VAL 105 24.79 +/- 5.40 0.075% * 0.0054% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 35 - HA VAL 105 30.03 +/- 4.58 0.035% * 0.0037% (0.04 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 394 (1.97, 4.00, 62.56 ppm): 12 chemical-shift based assignments, quality = 0.491, support = 2.13, residual support = 11.2: * O T HB VAL 13 - HA VAL 13 2.53 +/- 0.18 89.662% * 96.8614% (0.49 10.0 10.00 2.13 11.25) = 99.975% kept T HB2 LYS+ 108 - HA VAL 13 20.97 +/- 7.28 0.923% * 1.0331% (0.52 1.0 10.00 0.02 0.02) = 0.011% T HB3 LYS+ 55 - HA VAL 13 16.93 +/- 3.88 0.705% * 0.3982% (0.20 1.0 10.00 0.02 0.02) = 0.003% T HB2 PRO 35 - HA VAL 13 19.12 +/- 3.44 0.303% * 0.7773% (0.39 1.0 10.00 0.02 0.02) = 0.003% HG3 PRO 31 - HA VAL 13 9.08 +/- 2.11 3.828% * 0.0444% (0.23 1.0 1.00 0.02 0.02) = 0.002% HB3 GLU- 109 - HA VAL 13 21.57 +/- 6.99 1.067% * 0.1160% (0.59 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 116 - HA VAL 13 22.88 +/- 8.83 1.368% * 0.0904% (0.46 1.0 1.00 0.02 0.02) = 0.001% HB2 PRO 86 - HA VAL 13 16.69 +/- 4.50 0.618% * 0.1334% (0.68 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 56 - HA VAL 13 20.03 +/- 5.31 0.507% * 0.1541% (0.78 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 112 - HA VAL 13 20.64 +/- 8.03 0.802% * 0.0730% (0.37 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 104 - HA VAL 13 25.89 +/- 5.74 0.149% * 0.1593% (0.81 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HA VAL 13 28.93 +/- 2.28 0.067% * 0.1593% (0.81 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 396 (1.64, 4.15, 62.61 ppm): 66 chemical-shift based assignments, quality = 0.102, support = 3.88, residual support = 27.0: * O HG2 LYS+ 110 - HA LYS+ 110 2.55 +/- 0.53 36.795% * 41.8310% (0.10 10.0 1.00 3.97 28.71) = 88.833% kept HB ILE 68 - HA VAL 73 4.61 +/- 0.72 8.967% * 11.3054% (0.13 1.0 1.00 3.90 17.79) = 5.851% kept HB3 LYS+ 66 - HA VAL 65 4.93 +/- 0.58 6.417% * 7.3926% (0.08 1.0 1.00 4.04 14.18) = 2.738% kept HB ILE 100 - HA VAL 65 6.15 +/- 3.67 14.341% * 1.5603% (0.07 1.0 1.00 0.96 0.02) = 1.291% kept HG12 ILE 101 - HA VAL 65 9.62 +/- 3.07 1.127% * 7.3314% (0.29 1.0 1.00 1.17 4.44) = 0.477% kept HG12 ILE 101 - HA VAL 105 9.65 +/- 2.52 1.940% * 3.4655% (0.68 1.0 1.00 0.23 0.02) = 0.388% kept T HG12 ILE 101 - HB3 SER 49 16.45 +/- 1.25 0.186% * 18.7971% (0.43 1.0 10.00 0.20 0.02) = 0.201% kept HG12 ILE 101 - HA LYS+ 110 14.12 +/- 4.20 0.993% * 0.7047% (0.42 1.0 1.00 0.08 0.02) = 0.040% HG2 ARG+ 22 - HA VAL 105 12.50 +/- 3.51 1.101% * 0.3467% (0.80 1.0 1.00 0.02 0.02) = 0.022% HB VAL 122 - HA LYS+ 110 15.47 +/- 4.65 1.396% * 0.1734% (0.40 1.0 1.00 0.02 0.02) = 0.014% HG LEU 23 - HA VAL 105 13.50 +/- 3.12 0.731% * 0.3229% (0.74 1.0 1.00 0.02 0.02) = 0.014% HG2 ARG+ 22 - HA LYS+ 110 15.50 +/- 4.77 0.896% * 0.2142% (0.49 1.0 1.00 0.02 0.02) = 0.011% T HG3 ARG+ 84 - HB3 SER 49 17.79 +/- 1.87 0.166% * 0.9172% (0.21 1.0 10.00 0.02 0.02) = 0.009% HG LEU 43 - HB3 SER 49 10.97 +/- 1.35 0.671% * 0.1775% (0.41 1.0 1.00 0.02 0.02) = 0.007% HG LEU 23 - HA VAL 65 10.62 +/- 2.55 0.817% * 0.1373% (0.32 1.0 1.00 0.02 0.02) = 0.006% HB VAL 122 - HA VAL 87 25.44 +/-11.79 0.889% * 0.1140% (0.26 1.0 1.00 0.02 0.02) = 0.006% HG LEU 23 - HB3 SER 49 12.23 +/- 1.31 0.492% * 0.2041% (0.47 1.0 1.00 0.02 0.02) = 0.006% HG LEU 23 - HA LYS+ 110 14.98 +/- 3.56 0.447% * 0.1995% (0.46 1.0 1.00 0.02 0.02) = 0.005% HB ILE 68 - HA VAL 105 16.36 +/- 3.00 0.312% * 0.2807% (0.65 1.0 1.00 0.02 0.02) = 0.005% HB3 LYS+ 66 - HA VAL 73 6.54 +/- 1.91 4.716% * 0.0178% (0.04 1.0 1.00 0.02 0.02) = 0.005% HB ILE 68 - HA VAL 65 10.14 +/- 0.81 0.676% * 0.1194% (0.28 1.0 1.00 0.02 0.02) = 0.005% HG LEU 43 - HA VAL 65 11.50 +/- 1.81 0.639% * 0.1194% (0.28 1.0 1.00 0.02 0.02) = 0.004% HB ILE 68 - HA LYS+ 110 19.59 +/- 5.84 0.422% * 0.1734% (0.40 1.0 1.00 0.02 0.02) = 0.004% HG2 ARG+ 22 - HA VAL 65 11.78 +/- 2.71 0.465% * 0.1474% (0.34 1.0 1.00 0.02 0.02) = 0.004% HG2 ARG+ 22 - HA VAL 73 11.68 +/- 2.26 0.825% * 0.0716% (0.17 1.0 1.00 0.02 0.02) = 0.003% HG2 ARG+ 22 - HB3 SER 49 16.44 +/- 1.56 0.229% * 0.2192% (0.51 1.0 1.00 0.02 0.02) = 0.003% HB VAL 122 - HA VAL 105 20.39 +/- 4.77 0.178% * 0.2807% (0.65 1.0 1.00 0.02 0.02) = 0.003% HB ILE 100 - HA LYS+ 110 16.82 +/- 5.88 0.895% * 0.0473% (0.11 1.0 1.00 0.02 0.02) = 0.002% HG LEU 43 - HA VAL 73 10.67 +/- 1.07 0.722% * 0.0580% (0.13 1.0 1.00 0.02 0.02) = 0.002% HG12 ILE 101 - HA VAL 73 12.06 +/- 1.89 0.657% * 0.0610% (0.14 1.0 1.00 0.02 0.02) = 0.002% HB VAL 122 - HB3 SER 49 22.31 +/- 8.41 0.222% * 0.1775% (0.41 1.0 1.00 0.02 0.02) = 0.002% HB ILE 100 - HA VAL 73 9.57 +/- 2.73 2.319% * 0.0158% (0.04 1.0 1.00 0.02 0.02) = 0.002% HG2 LYS+ 110 - HA VAL 105 12.63 +/- 3.13 0.519% * 0.0677% (0.16 1.0 1.00 0.02 0.02) = 0.002% HG3 LYS+ 78 - HA VAL 73 10.47 +/- 1.48 0.883% * 0.0358% (0.08 1.0 1.00 0.02 0.02) = 0.002% HG3 ARG+ 84 - HA VAL 87 11.59 +/- 0.75 0.532% * 0.0589% (0.14 1.0 1.00 0.02 0.02) = 0.002% HG LEU 43 - HA LYS+ 110 21.51 +/- 4.82 0.174% * 0.1734% (0.40 1.0 1.00 0.02 0.02) = 0.002% HG2 ARG+ 22 - HA VAL 87 16.98 +/- 3.35 0.200% * 0.1408% (0.32 1.0 1.00 0.02 0.02) = 0.002% HB VAL 122 - HA VAL 65 22.72 +/- 6.77 0.225% * 0.1194% (0.28 1.0 1.00 0.02 0.02) = 0.002% HB ILE 100 - HA VAL 105 13.01 +/- 1.61 0.343% * 0.0765% (0.18 1.0 1.00 0.02 0.02) = 0.002% HB ILE 100 - HB3 SER 49 15.59 +/- 2.80 0.532% * 0.0484% (0.11 1.0 1.00 0.02 0.47) = 0.001% HG LEU 43 - HA VAL 87 16.26 +/- 1.70 0.218% * 0.1140% (0.26 1.0 1.00 0.02 0.02) = 0.001% HB ILE 68 - HB3 SER 49 18.06 +/- 1.02 0.138% * 0.1775% (0.41 1.0 1.00 0.02 0.02) = 0.001% HG LEU 43 - HA VAL 105 21.92 +/- 3.08 0.087% * 0.2807% (0.65 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 110 - HA VAL 65 17.92 +/- 5.44 0.805% * 0.0288% (0.07 1.0 1.00 0.02 0.02) = 0.001% HG LEU 23 - HA VAL 87 17.91 +/- 2.67 0.171% * 0.1312% (0.30 1.0 1.00 0.02 0.02) = 0.001% HG LEU 23 - HA VAL 73 14.91 +/- 1.42 0.319% * 0.0667% (0.15 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 66 - HA LYS+ 110 19.73 +/- 5.03 0.365% * 0.0532% (0.12 1.0 1.00 0.02 0.02) = 0.001% HG12 ILE 101 - HA VAL 87 20.14 +/- 3.55 0.150% * 0.1200% (0.28 1.0 1.00 0.02 0.02) = 0.001% HG3 ARG+ 84 - HA LYS+ 110 25.84 +/- 7.29 0.167% * 0.0896% (0.21 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 66 - HA VAL 105 17.47 +/- 3.76 0.161% * 0.0861% (0.20 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 66 - HB3 SER 49 14.98 +/- 1.88 0.250% * 0.0544% (0.13 1.0 1.00 0.02 0.02) = 0.001% HG3 ARG+ 84 - HA VAL 105 26.12 +/- 5.02 0.091% * 0.1451% (0.33 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 110 - HB3 SER 49 20.20 +/- 5.35 0.293% * 0.0428% (0.10 1.0 1.00 0.02 0.02) = 0.001% HB ILE 68 - HA VAL 87 19.53 +/- 2.05 0.097% * 0.1140% (0.26 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 78 - HA VAL 65 18.23 +/- 1.88 0.149% * 0.0737% (0.17 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 110 - HA VAL 87 24.81 +/- 8.58 0.358% * 0.0275% (0.06 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 78 - HB3 SER 49 21.58 +/- 1.65 0.079% * 0.1096% (0.25 1.0 1.00 0.02 0.02) = 0.001% HG3 ARG+ 84 - HA VAL 73 14.73 +/- 0.99 0.286% * 0.0300% (0.07 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 78 - HA VAL 105 27.24 +/- 3.53 0.047% * 0.1733% (0.40 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 84 - HA VAL 65 19.14 +/- 1.65 0.123% * 0.0617% (0.14 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 78 - HA VAL 87 19.88 +/- 1.29 0.106% * 0.0704% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB VAL 122 - HA VAL 73 27.27 +/- 6.89 0.126% * 0.0580% (0.13 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 78 - HA LYS+ 110 28.48 +/- 6.48 0.063% * 0.1071% (0.25 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 110 - HA VAL 73 22.09 +/- 6.30 0.183% * 0.0140% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB ILE 100 - HA VAL 87 23.29 +/- 1.81 0.064% * 0.0311% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 66 - HA VAL 87 24.07 +/- 2.09 0.052% * 0.0350% (0.08 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 409 (0.92, 4.16, 62.64 ppm): 84 chemical-shift based assignments, quality = 0.602, support = 2.72, residual support = 13.6: * O QG2 VAL 105 - HA VAL 105 2.77 +/- 0.29 14.339% * 35.0908% (0.75 10.0 2.77 7.87) = 39.379% kept O QG1 VAL 105 - HA VAL 105 2.81 +/- 0.33 13.624% * 31.8221% (0.68 10.0 2.60 7.87) = 33.928% kept O HG3 LYS+ 110 - HA LYS+ 110 2.93 +/- 0.42 12.622% * 16.2626% (0.36 10.0 1.93 28.71) = 16.064% kept O QG2 VAL 87 - HA VAL 87 3.17 +/- 0.07 8.966% * 5.3686% (0.12 10.0 4.25 31.04) = 3.767% kept O QG2 VAL 73 - HA VAL 73 2.97 +/- 0.36 11.995% * 3.9899% (0.09 10.0 3.62 41.14) = 3.745% kept HG12 ILE 68 - HA VAL 73 3.67 +/- 1.51 10.002% * 3.3919% (0.30 1.0 4.82 17.79) = 2.655% kept QD1 LEU 67 - HA VAL 73 5.16 +/- 1.05 3.366% * 1.0883% (0.13 1.0 3.69 0.10) = 0.287% kept QG1 VAL 47 - HB3 SER 49 6.71 +/- 0.46 0.991% * 0.6635% (0.21 1.0 1.39 0.54) = 0.051% QG2 VAL 40 - HA VAL 73 6.46 +/- 0.56 1.118% * 0.3927% (0.09 1.0 1.97 0.02) = 0.034% QD1 LEU 67 - HA VAL 65 6.65 +/- 1.12 1.273% * 0.3202% (0.23 1.0 0.59 0.22) = 0.032% QG2 VAL 62 - HB3 SER 49 8.14 +/- 1.16 0.635% * 0.3189% (0.23 1.0 0.61 0.18) = 0.016% HG3 LYS+ 117 - HB3 SER 49 19.31 +/- 8.70 0.956% * 0.2012% (0.29 1.0 0.29 0.02) = 0.015% QD1 LEU 17 - HB3 SER 49 8.49 +/- 2.41 0.770% * 0.0892% (0.46 1.0 0.08 0.02) = 0.005% HG12 ILE 68 - HA VAL 105 16.12 +/- 3.44 0.693% * 0.0430% (0.92 1.0 0.02 0.02) = 0.002% QG1 VAL 47 - HA VAL 65 5.48 +/- 1.74 3.306% * 0.0090% (0.19 1.0 0.02 0.97) = 0.002% HG3 LYS+ 110 - HA VAL 105 12.78 +/- 3.18 0.338% * 0.0437% (0.94 1.0 0.02 0.02) = 0.001% HG12 ILE 68 - HA VAL 65 8.61 +/- 1.37 0.565% * 0.0258% (0.55 1.0 0.02 0.02) = 0.001% QG1 VAL 105 - HA LYS+ 110 9.41 +/- 3.24 0.918% * 0.0122% (0.26 1.0 0.02 0.02) = 0.001% QG2 VAL 105 - HA LYS+ 110 9.49 +/- 3.11 0.779% * 0.0135% (0.29 1.0 0.02 0.02) = 0.001% QG2 VAL 62 - HA VAL 65 6.74 +/- 0.81 1.025% * 0.0099% (0.21 1.0 0.02 0.16) = 0.001% QD1 LEU 17 - HA VAL 87 9.69 +/- 2.10 0.679% * 0.0148% (0.32 1.0 0.02 0.02) = 0.001% QG2 VAL 87 - HA VAL 105 21.02 +/- 6.48 0.813% * 0.0122% (0.26 1.0 0.02 0.02) = 0.001% QG2 ILE 29 - HB3 SER 49 6.86 +/- 1.57 1.164% * 0.0070% (0.15 1.0 0.02 0.02) = 0.001% HG3 LYS+ 110 - HA VAL 65 17.91 +/- 5.82 0.246% * 0.0262% (0.56 1.0 0.02 0.02) = 0.001% QG1 VAL 105 - HA VAL 65 13.03 +/- 4.04 0.313% * 0.0191% (0.41 1.0 0.02 0.02) = 0.000% QD1 LEU 17 - HA VAL 65 12.10 +/- 2.47 0.286% * 0.0201% (0.43 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - HA VAL 87 21.37 +/- 6.08 0.375% * 0.0140% (0.30 1.0 0.02 0.02) = 0.000% QG2 VAL 105 - HA VAL 65 13.36 +/- 4.12 0.247% * 0.0211% (0.45 1.0 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA VAL 105 19.45 +/- 5.91 0.243% * 0.0213% (0.46 1.0 0.02 0.02) = 0.000% QG2 VAL 80 - HB3 SER 49 12.46 +/- 1.76 0.171% * 0.0278% (0.60 1.0 0.02 0.02) = 0.000% QG2 VAL 80 - HA VAL 87 11.68 +/- 1.43 0.243% * 0.0191% (0.41 1.0 0.02 0.02) = 0.000% QD1 LEU 17 - HA VAL 105 17.14 +/- 4.11 0.126% * 0.0335% (0.72 1.0 0.02 0.02) = 0.000% QD1 LEU 17 - HA LYS+ 110 15.72 +/- 5.03 0.318% * 0.0129% (0.28 1.0 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA VAL 87 24.52 +/-11.21 0.376% * 0.0094% (0.20 1.0 0.02 0.02) = 0.000% QD1 LEU 67 - HB3 SER 49 10.73 +/- 1.05 0.249% * 0.0115% (0.25 1.0 0.02 0.02) = 0.000% HG12 ILE 68 - HA LYS+ 110 19.41 +/- 5.83 0.160% * 0.0165% (0.35 1.0 0.02 0.02) = 0.000% QG1 VAL 47 - HA VAL 105 13.64 +/- 2.51 0.174% * 0.0149% (0.32 1.0 0.02 0.02) = 0.000% QG2 VAL 80 - HA VAL 65 14.91 +/- 1.65 0.100% * 0.0261% (0.56 1.0 0.02 0.02) = 0.000% QG2 VAL 73 - HA VAL 65 9.71 +/- 1.35 0.348% * 0.0073% (0.16 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB3 SER 49 20.24 +/- 5.29 0.079% * 0.0280% (0.60 1.0 0.02 0.02) = 0.000% QG2 VAL 80 - HA VAL 73 12.55 +/- 0.72 0.149% * 0.0142% (0.31 1.0 0.02 0.02) = 0.000% QG2 VAL 40 - HA VAL 65 10.52 +/- 1.15 0.280% * 0.0073% (0.16 1.0 0.02 0.02) = 0.000% QD1 LEU 67 - HA VAL 105 15.31 +/- 2.32 0.111% * 0.0180% (0.39 1.0 0.02 0.02) = 0.000% QG2 VAL 105 - HA VAL 87 21.48 +/- 5.95 0.128% * 0.0155% (0.33 1.0 0.02 0.02) = 0.000% QG2 ILE 29 - HA VAL 65 10.87 +/- 1.74 0.278% * 0.0066% (0.14 1.0 0.02 0.02) = 0.000% QG1 VAL 47 - HA VAL 73 9.87 +/- 1.02 0.344% * 0.0049% (0.11 1.0 0.02 0.02) = 0.000% QD1 LEU 17 - HA VAL 73 13.14 +/- 1.70 0.147% * 0.0110% (0.24 1.0 0.02 0.02) = 0.000% QG2 ILE 29 - HA LYS+ 110 14.39 +/- 3.86 0.372% * 0.0042% (0.09 1.0 0.02 0.02) = 0.000% HG12 ILE 68 - HB3 SER 49 17.62 +/- 1.48 0.057% * 0.0275% (0.59 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA VAL 73 22.00 +/- 6.73 0.107% * 0.0143% (0.31 1.0 0.02 0.02) = 0.000% QG2 VAL 80 - HA VAL 105 22.40 +/- 3.51 0.035% * 0.0434% (0.93 1.0 0.02 0.02) = 0.000% QG2 VAL 105 - HB3 SER 49 18.29 +/- 2.94 0.064% * 0.0224% (0.48 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA VAL 87 24.82 +/- 8.31 0.073% * 0.0193% (0.41 1.0 0.02 0.02) = 0.000% QG2 ILE 29 - HA VAL 105 15.43 +/- 3.10 0.126% * 0.0109% (0.23 1.0 0.02 0.02) = 0.000% QG2 VAL 62 - HA VAL 73 11.67 +/- 2.38 0.250% * 0.0054% (0.12 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - HB3 SER 49 18.05 +/- 2.78 0.064% * 0.0203% (0.44 1.0 0.02 0.02) = 0.000% QG2 VAL 62 - HA VAL 105 17.24 +/- 2.83 0.079% * 0.0164% (0.35 1.0 0.02 0.02) = 0.000% QG2 VAL 80 - HA LYS+ 110 21.48 +/- 5.83 0.071% * 0.0167% (0.36 1.0 0.02 0.02) = 0.000% QG2 ILE 29 - HA VAL 87 12.24 +/- 2.35 0.244% * 0.0048% (0.10 1.0 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA VAL 65 20.53 +/- 5.94 0.084% * 0.0128% (0.27 1.0 0.02 0.02) = 0.000% QG2 VAL 40 - HB3 SER 49 13.02 +/- 1.10 0.137% * 0.0078% (0.17 1.0 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA LYS+ 110 16.51 +/- 3.66 0.115% * 0.0082% (0.18 1.0 0.02 0.02) = 0.000% QG2 VAL 105 - HA VAL 73 16.57 +/- 2.43 0.080% * 0.0115% (0.25 1.0 0.02 0.02) = 0.000% QG2 VAL 73 - HA VAL 105 17.12 +/- 2.52 0.071% * 0.0122% (0.26 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - HA VAL 73 16.18 +/- 2.14 0.082% * 0.0104% (0.22 1.0 0.02 0.02) = 0.000% QG1 VAL 47 - HA LYS+ 110 14.13 +/- 2.90 0.142% * 0.0058% (0.12 1.0 0.02 0.02) = 0.000% QD1 LEU 67 - HA LYS+ 110 16.10 +/- 3.79 0.109% * 0.0069% (0.15 1.0 0.02 0.02) = 0.000% QG2 VAL 87 - HB3 SER 49 16.32 +/- 2.89 0.094% * 0.0078% (0.17 1.0 0.02 0.02) = 0.000% QG2 VAL 87 - HA LYS+ 110 20.33 +/- 6.40 0.153% * 0.0047% (0.10 1.0 0.02 0.02) = 0.000% HG12 ILE 68 - HA VAL 87 21.24 +/- 1.99 0.034% * 0.0189% (0.41 1.0 0.02 0.02) = 0.000% QD1 LEU 67 - HA VAL 87 15.85 +/- 1.33 0.079% * 0.0079% (0.17 1.0 0.02 0.02) = 0.000% QG1 VAL 47 - HA VAL 87 15.63 +/- 2.06 0.090% * 0.0066% (0.14 1.0 0.02 0.02) = 0.000% QG2 VAL 73 - HA LYS+ 110 19.56 +/- 5.12 0.125% * 0.0047% (0.10 1.0 0.02 0.02) = 0.000% QG2 VAL 40 - HA VAL 105 19.57 +/- 2.08 0.045% * 0.0122% (0.26 1.0 0.02 0.02) = 0.000% QG2 VAL 62 - HA LYS+ 110 17.34 +/- 3.38 0.084% * 0.0063% (0.14 1.0 0.02 0.02) = 0.000% QG2 VAL 73 - HB3 SER 49 17.16 +/- 1.21 0.059% * 0.0078% (0.17 1.0 0.02 0.02) = 0.000% QG2 VAL 40 - HA VAL 87 15.75 +/- 1.14 0.081% * 0.0054% (0.12 1.0 0.02 0.02) = 0.000% QG2 ILE 29 - HA VAL 73 13.95 +/- 1.07 0.109% * 0.0036% (0.08 1.0 0.02 0.02) = 0.000% QG2 VAL 87 - HA VAL 65 19.72 +/- 2.66 0.047% * 0.0073% (0.16 1.0 0.02 0.02) = 0.000% QG2 VAL 62 - HA VAL 87 21.03 +/- 2.92 0.038% * 0.0072% (0.16 1.0 0.02 0.02) = 0.000% QG2 VAL 40 - HA LYS+ 110 20.10 +/- 4.39 0.055% * 0.0047% (0.10 1.0 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA VAL 73 24.85 +/- 5.83 0.035% * 0.0070% (0.15 1.0 0.02 0.02) = 0.000% QG2 VAL 87 - HA VAL 73 18.50 +/- 1.89 0.050% * 0.0040% (0.09 1.0 0.02 0.02) = 0.000% QG2 VAL 73 - HA VAL 87 20.50 +/- 1.80 0.036% * 0.0054% (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 412 (0.92, 3.26, 62.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 413 (0.92, 3.19, 62.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 419 (0.92, 0.92, 21.24 ppm): 4 diagonal assignments: * HG3 LYS+ 110 - HG3 LYS+ 110 (0.87) kept QG2 VAL 105 - QG2 VAL 105 (0.35) kept QG2 VAL 80 - QG2 VAL 80 (0.24) kept QG2 VAL 87 - QG2 VAL 87 (0.11) kept Peak 424 (0.85, 4.01, 62.59 ppm): 7 chemical-shift based assignments, quality = 0.581, support = 1.93, residual support = 11.3: O QG1 VAL 13 - HA VAL 13 2.32 +/- 0.25 66.719% * 32.9736% (0.40 10.0 1.00 1.93 11.25) = 52.332% kept * O T QG2 VAL 13 - HA VAL 13 3.10 +/- 0.22 30.213% * 66.3019% (0.78 10.0 10.00 1.93 11.25) = 47.652% kept T QD1 LEU 90 - HA VAL 13 12.42 +/- 3.67 1.231% * 0.4251% (0.50 1.0 10.00 0.02 0.02) = 0.012% T QG1 VAL 94 - HA VAL 13 11.59 +/- 1.75 0.688% * 0.1748% (0.21 1.0 10.00 0.02 0.02) = 0.003% QD1 ILE 29 - HA VAL 13 11.44 +/- 2.40 0.862% * 0.0341% (0.40 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 117 - HA VAL 13 23.93 +/- 8.31 0.166% * 0.0509% (0.60 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 100 - HA VAL 13 20.32 +/- 2.46 0.121% * 0.0397% (0.47 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 425 (0.73, 4.19, 62.90 ppm): 50 chemical-shift based assignments, quality = 0.537, support = 4.56, residual support = 36.3: O QG2 VAL 65 - HA VAL 65 2.37 +/- 0.49 31.366% * 41.0095% (0.53 10.0 4.80 39.16) = 75.420% kept * QD1 ILE 68 - HA VAL 73 3.68 +/- 1.30 13.127% * 13.0716% (0.94 1.0 3.56 17.79) = 10.061% kept O QG1 VAL 65 - HA VAL 65 2.91 +/- 0.32 20.063% * 7.4420% (0.10 10.0 4.34 39.16) = 8.754% kept QG2 ILE 48 - HB3 SER 49 5.16 +/- 0.62 3.463% * 9.8849% (0.56 1.0 4.53 53.31) = 2.007% kept HG LEU 74 - HA VAL 73 6.06 +/- 0.42 1.856% * 13.2495% (0.76 1.0 4.47 18.46) = 1.442% kept HG3 LYS+ 66 - HA VAL 65 4.83 +/- 0.87 4.890% * 4.1343% (0.42 1.0 2.55 14.18) = 1.185% kept QG1 VAL 40 - HA VAL 73 6.04 +/- 0.71 1.831% * 6.3784% (0.95 1.0 1.73 0.02) = 0.685% kept QG2 ILE 101 - HA VAL 65 8.42 +/- 3.03 2.669% * 2.3613% (0.31 1.0 1.95 4.44) = 0.370% kept HG3 LYS+ 44 - HA VAL 65 7.89 +/- 1.77 2.145% * 0.1720% (0.42 1.0 0.11 0.02) = 0.022% QG2 ILE 48 - HA VAL 65 7.76 +/- 1.74 1.844% * 0.1550% (0.38 1.0 0.11 2.47) = 0.017% QG2 ILE 101 - HB3 SER 49 14.05 +/- 1.61 0.165% * 1.0952% (0.47 1.0 0.60 0.02) = 0.011% HG3 LYS+ 66 - HA VAL 73 7.47 +/- 2.19 1.580% * 0.0566% (0.73 1.0 0.02 0.02) = 0.005% QD1 ILE 68 - HA VAL 65 6.83 +/- 1.04 1.316% * 0.0421% (0.54 1.0 0.02 0.02) = 0.003% QG2 VAL 65 - HA VAL 73 9.57 +/- 1.12 0.593% * 0.0715% (0.92 1.0 0.02 0.02) = 0.002% QG1 VAL 40 - HA VAL 65 9.08 +/- 1.56 0.830% * 0.0424% (0.55 1.0 0.02 0.02) = 0.002% HG3 LYS+ 44 - HA VAL 73 9.27 +/- 1.80 0.560% * 0.0566% (0.73 1.0 0.02 0.02) = 0.002% QG2 VAL 65 - HB3 SER 49 9.69 +/- 1.44 0.448% * 0.0612% (0.79 1.0 0.02 0.02) = 0.002% QG2 ILE 101 - HA VAL 105 6.73 +/- 1.74 3.456% * 0.0068% (0.09 1.0 0.02 0.02) = 0.001% HG LEU 74 - HA VAL 65 10.14 +/- 1.22 0.539% * 0.0340% (0.44 1.0 0.02 0.02) = 0.001% QD1 ILE 68 - HA VAL 105 12.70 +/- 2.59 1.418% * 0.0118% (0.15 1.0 0.02 0.02) = 0.001% HG3 LYS+ 44 - HB3 SER 49 11.08 +/- 0.93 0.301% * 0.0485% (0.62 1.0 0.02 0.02) = 0.001% HG3 LYS+ 66 - HB3 SER 49 14.32 +/- 2.45 0.284% * 0.0485% (0.62 1.0 0.02 0.02) = 0.001% QG1 VAL 40 - HB3 SER 49 12.52 +/- 0.99 0.206% * 0.0633% (0.81 1.0 0.02 0.02) = 0.001% QG2 ILE 101 - HA VAL 73 11.21 +/- 1.18 0.289% * 0.0423% (0.54 1.0 0.02 0.02) = 0.001% QG2 THR 96 - HA VAL 73 9.95 +/- 1.29 0.494% * 0.0229% (0.29 1.0 0.02 0.02) = 0.001% QD1 ILE 68 - HB3 SER 49 14.54 +/- 1.38 0.131% * 0.0629% (0.81 1.0 0.02 0.02) = 0.000% QG2 ILE 48 - HA VAL 73 14.41 +/- 1.11 0.133% * 0.0509% (0.66 1.0 0.02 0.02) = 0.000% QG1 VAL 65 - HB3 SER 49 9.06 +/- 1.70 0.580% * 0.0111% (0.14 1.0 0.02 0.02) = 0.000% HG LEU 74 - HB3 SER 49 14.76 +/- 1.43 0.123% * 0.0508% (0.65 1.0 0.02 0.02) = 0.000% QG2 VAL 65 - HA VAL 105 12.53 +/- 3.93 0.522% * 0.0115% (0.15 1.0 0.02 0.02) = 0.000% QG1 VAL 65 - HA VAL 73 9.94 +/- 0.95 0.438% * 0.0130% (0.17 1.0 0.02 0.02) = 0.000% QG2 THR 96 - HA VAL 87 10.52 +/- 2.22 0.454% * 0.0067% (0.09 1.0 0.02 0.02) = 0.000% QG2 THR 96 - HA VAL 65 13.42 +/- 1.23 0.165% * 0.0131% (0.17 1.0 0.02 0.02) = 0.000% QG2 THR 96 - HB3 SER 49 15.64 +/- 1.04 0.104% * 0.0196% (0.25 1.0 0.02 0.02) = 0.000% QG2 ILE 101 - HA VAL 87 17.53 +/- 3.05 0.147% * 0.0123% (0.16 1.0 0.02 0.02) = 0.000% QG1 VAL 40 - HA VAL 87 17.50 +/- 1.34 0.077% * 0.0215% (0.28 1.0 0.02 0.02) = 0.000% QD1 ILE 68 - HA VAL 87 17.87 +/- 1.51 0.072% * 0.0214% (0.28 1.0 0.02 0.02) = 0.000% QG2 VAL 65 - HA VAL 87 19.32 +/- 2.25 0.059% * 0.0208% (0.27 1.0 0.02 0.02) = 0.000% QG2 THR 96 - HA VAL 105 15.92 +/- 3.73 0.294% * 0.0037% (0.05 1.0 0.02 0.02) = 0.000% QG2 ILE 48 - HA VAL 105 16.47 +/- 3.34 0.128% * 0.0082% (0.11 1.0 0.02 0.02) = 0.000% HG LEU 74 - HA VAL 87 18.72 +/- 1.71 0.060% * 0.0173% (0.22 1.0 0.02 0.02) = 0.000% HG3 LYS+ 66 - HA VAL 105 17.94 +/- 3.76 0.094% * 0.0091% (0.12 1.0 0.02 0.02) = 0.000% QG2 ILE 48 - HA VAL 87 20.25 +/- 2.57 0.056% * 0.0149% (0.19 1.0 0.02 0.02) = 0.000% QG1 VAL 40 - HA VAL 105 19.11 +/- 2.03 0.067% * 0.0119% (0.15 1.0 0.02 0.02) = 0.000% HG LEU 74 - HA VAL 105 20.41 +/- 2.74 0.075% * 0.0095% (0.12 1.0 0.02 0.02) = 0.000% HG3 LYS+ 44 - HA VAL 87 21.30 +/- 1.92 0.043% * 0.0165% (0.21 1.0 0.02 0.02) = 0.000% QG1 VAL 65 - HA VAL 105 13.79 +/- 3.70 0.315% * 0.0021% (0.03 1.0 0.02 0.02) = 0.000% HG3 LYS+ 66 - HA VAL 87 24.16 +/- 2.24 0.028% * 0.0165% (0.21 1.0 0.02 0.02) = 0.000% HG3 LYS+ 44 - HA VAL 105 20.95 +/- 2.62 0.048% * 0.0091% (0.12 1.0 0.02 0.02) = 0.000% QG1 VAL 65 - HA VAL 87 19.94 +/- 2.21 0.051% * 0.0038% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 427 (0.55, 4.19, 62.60 ppm): 5 chemical-shift based assignments, quality = 0.617, support = 2.94, residual support = 3.88: QD1 ILE 101 - HA VAL 65 6.84 +/- 2.70 42.287% * 69.7049% (0.66 1.00 3.30 4.44) = 87.279% kept T QD1 ILE 101 - HB3 SER 49 12.24 +/- 1.10 9.890% * 22.4172% (0.35 10.00 0.20 0.02) = 6.565% kept QD1 ILE 101 - HA VAL 105 8.66 +/- 1.94 26.705% * 7.6839% (0.35 1.00 0.69 0.02) = 6.076% kept QD1 ILE 101 - HA VAL 73 9.99 +/- 1.10 15.950% * 0.1597% (0.25 1.00 0.02 0.02) = 0.075% QD1 ILE 101 - HA VAL 87 16.48 +/- 2.18 5.168% * 0.0342% (0.05 1.00 0.02 0.02) = 0.005% Distance limit 3.97 A violated in 9 structures by 1.93 A, kept. Peak 439 (8.23, 0.92, 20.86 ppm): 22 chemical-shift based assignments, quality = 0.132, support = 0.443, residual support = 0.227: HN ALA 11 - QG2 VAL 87 10.03 +/- 4.65 12.900% * 31.8746% (0.07 0.74 0.40) = 54.200% kept HN GLU- 12 - QG2 VAL 87 10.50 +/- 3.97 9.277% * 13.4738% (0.13 0.17 0.02) = 16.476% kept HN GLU- 12 - HG3 LYS+ 110 21.60 +/- 7.22 6.382% * 14.9472% (0.29 0.09 0.02) = 12.573% kept HN VAL 94 - QG2 VAL 87 6.94 +/- 1.77 20.922% * 1.2454% (0.11 0.02 0.02) = 3.434% kept HN GLY 58 - HG3 LYS+ 110 15.81 +/- 5.54 5.127% * 4.2073% (0.36 0.02 0.02) = 2.844% kept HN VAL 105 - HG3 LYS+ 110 12.73 +/- 3.80 4.578% * 2.6442% (0.22 0.02 0.02) = 1.596% kept HN THR 106 - HG3 LYS+ 110 12.44 +/- 2.69 6.311% * 1.4871% (0.13 0.02 0.02) = 1.237% kept HN LEU 67 - HG3 LYS+ 110 20.23 +/- 5.78 2.183% * 3.9098% (0.33 0.02 0.02) = 1.125% kept HN VAL 94 - HG3 LYS+ 110 23.20 +/- 8.54 2.582% * 2.8202% (0.24 0.02 0.02) = 0.960% kept HN ALA 11 - HG3 LYS+ 110 22.10 +/- 8.02 3.297% * 1.9545% (0.17 0.02 0.02) = 0.850% kept HN ASP- 115 - HG3 LYS+ 110 12.50 +/- 2.85 5.046% * 1.2121% (0.10 0.02 0.02) = 0.806% kept HN SER 49 - HG3 LYS+ 110 19.47 +/- 4.61 1.327% * 4.3596% (0.37 0.02 0.02) = 0.763% kept HN THR 106 - QG2 VAL 87 20.66 +/- 6.66 6.628% * 0.6567% (0.06 0.02 0.02) = 0.574% kept HN LYS+ 81 - QG2 VAL 87 12.97 +/- 1.27 2.468% * 1.7265% (0.15 0.02 0.02) = 0.562% kept HN LYS+ 81 - HG3 LYS+ 110 27.14 +/- 7.85 0.791% * 3.9098% (0.33 0.02 0.02) = 0.408% kept HN VAL 105 - QG2 VAL 87 21.15 +/- 5.78 2.574% * 1.1676% (0.10 0.02 0.02) = 0.396% kept HN SER 49 - QG2 VAL 87 16.95 +/- 2.31 1.223% * 1.9251% (0.16 0.02 0.02) = 0.310% kept HN LEU 67 - QG2 VAL 87 17.61 +/- 2.09 1.014% * 1.7265% (0.15 0.02 0.02) = 0.231% kept HN ASP- 115 - QG2 VAL 87 20.69 +/- 8.48 2.740% * 0.5353% (0.05 0.02 0.02) = 0.193% kept HN GLU- 45 - HG3 LYS+ 110 21.70 +/- 5.09 0.847% * 1.6362% (0.14 0.02 0.02) = 0.183% kept HN GLY 58 - QG2 VAL 87 19.68 +/- 1.77 0.737% * 1.8579% (0.16 0.02 0.02) = 0.181% kept HN GLU- 45 - QG2 VAL 87 17.81 +/- 1.93 1.046% * 0.7225% (0.06 0.02 0.02) = 0.100% Distance limit 3.22 A violated in 14 structures by 1.96 A, kept. Not enough quality. Peak unassigned. Peak 440 (4.80, 0.91, 20.89 ppm): 8 chemical-shift based assignments, quality = 0.213, support = 0.02, residual support = 0.02: HA GLU- 18 - QG2 VAL 87 7.28 +/- 2.02 36.100% * 8.9503% (0.15 0.02 0.02) = 28.240% kept HA ASN 15 - QG2 VAL 87 9.60 +/- 3.58 22.548% * 10.4103% (0.18 0.02 0.02) = 20.516% kept HA LEU 23 - HG3 LYS+ 110 15.10 +/- 4.28 9.893% * 20.9073% (0.35 0.02 0.02) = 18.079% kept HA GLU- 18 - HG3 LYS+ 110 21.32 +/- 7.86 12.473% * 11.3474% (0.19 0.02 0.02) = 12.370% kept HA ASN 15 - HG3 LYS+ 110 21.43 +/- 6.21 8.117% * 13.1984% (0.22 0.02 0.02) = 9.364% kept HA LEU 23 - QG2 VAL 87 15.75 +/- 2.61 4.626% * 16.4907% (0.28 0.02 0.02) = 6.668% kept HB THR 39 - QG2 VAL 87 16.62 +/- 2.31 4.870% * 8.2438% (0.14 0.02 0.02) = 3.509% kept HB THR 39 - HG3 LYS+ 110 26.52 +/- 6.54 1.372% * 10.4517% (0.18 0.02 0.02) = 1.254% kept Distance limit 3.48 A violated in 17 structures by 2.89 A, eliminated. Peak unassigned. Peak 442 (4.13, 0.92, 21.03 ppm): 18 chemical-shift based assignments, quality = 0.721, support = 2.32, residual support = 28.7: * O T HA LYS+ 110 - HG3 LYS+ 110 2.93 +/- 0.42 38.687% * 73.8913% (0.83 10.0 10.00 1.93 28.71) = 81.638% kept O T HA VAL 87 - QG2 VAL 87 3.17 +/- 0.07 28.175% * 18.2113% (0.20 10.0 10.00 4.25 31.04) = 14.653% kept HB2 SER 88 - QG2 VAL 87 4.07 +/- 1.06 23.305% * 5.5276% (0.38 1.0 1.00 3.26 19.20) = 3.679% kept T HA LYS+ 110 - QG2 VAL 87 20.33 +/- 6.40 0.544% * 0.4053% (0.45 1.0 10.00 0.02 0.02) = 0.006% T HA VAL 105 - QG2 VAL 87 21.02 +/- 6.48 2.982% * 0.0627% (0.07 1.0 10.00 0.02 0.02) = 0.005% T HB3 SER 49 - HG3 LYS+ 110 20.24 +/- 5.29 0.207% * 0.7248% (0.81 1.0 10.00 0.02 0.02) = 0.004% T HB3 SER 49 - QG2 VAL 87 16.32 +/- 2.89 0.319% * 0.3976% (0.45 1.0 10.00 0.02 0.02) = 0.004% T HA VAL 105 - HG3 LYS+ 110 12.78 +/- 3.18 0.998% * 0.1143% (0.13 1.0 10.00 0.02 0.02) = 0.003% HA ARG+ 53 - HG3 LYS+ 110 16.47 +/- 5.77 1.443% * 0.0684% (0.77 1.0 1.00 0.02 0.02) = 0.003% T HA VAL 87 - HG3 LYS+ 110 24.82 +/- 8.31 0.241% * 0.3320% (0.37 1.0 10.00 0.02 0.02) = 0.002% HA2 GLY 71 - HG3 LYS+ 110 23.26 +/- 7.48 0.371% * 0.0726% (0.81 1.0 1.00 0.02 0.02) = 0.001% HB2 SER 88 - HG3 LYS+ 110 26.07 +/- 8.68 0.237% * 0.0619% (0.69 1.0 1.00 0.02 0.02) = 0.000% HB THR 106 - HG3 LYS+ 110 12.75 +/- 2.70 0.903% * 0.0114% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 71 - QG2 VAL 87 18.23 +/- 3.09 0.194% * 0.0398% (0.45 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 53 - QG2 VAL 87 18.81 +/- 2.77 0.176% * 0.0375% (0.42 1.0 1.00 0.02 0.02) = 0.000% HB THR 106 - QG2 VAL 87 20.70 +/- 6.75 0.807% * 0.0063% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA THR 46 - QG2 VAL 87 16.03 +/- 2.15 0.274% * 0.0125% (0.14 1.0 1.00 0.02 0.02) = 0.000% HA THR 46 - HG3 LYS+ 110 20.95 +/- 4.99 0.139% * 0.0229% (0.26 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 445 (4.02, 0.83, 20.87 ppm): 5 chemical-shift based assignments, quality = 0.732, support = 1.93, residual support = 11.3: * O T HA VAL 13 - QG2 VAL 13 3.10 +/- 0.22 93.235% * 99.8371% (0.73 10.0 10.00 1.93 11.25) = 99.998% kept HB THR 95 - QG2 VAL 13 13.89 +/- 2.25 1.498% * 0.0464% (0.34 1.0 1.00 0.02 0.02) = 0.001% HB3 SER 85 - QG2 VAL 13 14.47 +/- 3.43 1.718% * 0.0319% (0.23 1.0 1.00 0.02 0.02) = 0.001% HB3 SER 49 - QG2 VAL 13 12.82 +/- 4.00 2.813% * 0.0176% (0.13 1.0 1.00 0.02 0.02) = 0.001% HA THR 38 - QG2 VAL 13 17.22 +/- 2.67 0.736% * 0.0669% (0.49 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 518 (8.47, 4.31, 61.93 ppm): 18 chemical-shift based assignments, quality = 0.474, support = 2.55, residual support = 8.64: * O HN GLU- 107 - HA THR 106 2.20 +/- 0.06 72.859% * 98.3551% (0.47 10.0 2.55 8.61) = 99.834% kept HN GLU- 18 - HA VAL 94 5.89 +/- 1.50 12.577% * 0.8941% (0.05 1.0 1.86 29.50) = 0.157% kept HN GLY 92 - HA THR 106 25.41 +/- 7.63 1.550% * 0.0958% (0.46 1.0 0.02 0.02) = 0.002% HN GLU- 10 - HA ILE 29 12.04 +/- 3.45 2.327% * 0.0340% (0.16 1.0 0.02 0.02) = 0.001% HN LYS+ 113 - HA THR 106 12.51 +/- 3.24 1.001% * 0.0682% (0.33 1.0 0.02 0.02) = 0.001% HN GLU- 107 - HA ILE 29 15.11 +/- 4.73 0.702% * 0.0899% (0.43 1.0 0.02 0.02) = 0.001% HN GLU- 18 - HA ILE 29 9.21 +/- 1.23 1.160% * 0.0513% (0.25 1.0 0.02 0.02) = 0.001% HN GLY 92 - HA VAL 94 6.37 +/- 0.49 3.222% * 0.0164% (0.08 1.0 0.02 0.02) = 0.001% HN GLU- 10 - HA THR 106 22.36 +/- 8.59 1.398% * 0.0372% (0.18 1.0 0.02 0.02) = 0.001% HN GLY 92 - HA ILE 29 14.57 +/- 2.41 0.412% * 0.0875% (0.42 1.0 0.02 0.02) = 0.001% HN LYS+ 113 - HA ILE 29 16.14 +/- 5.22 0.448% * 0.0623% (0.30 1.0 0.02 0.02) = 0.000% HN GLU- 18 - HA THR 106 21.97 +/- 5.70 0.254% * 0.0562% (0.27 1.0 0.02 0.02) = 0.000% HN GLU- 107 - HA VAL 94 21.43 +/- 6.67 0.600% * 0.0168% (0.08 1.0 0.02 0.02) = 0.000% HN LEU 74 - HA ILE 29 16.47 +/- 0.89 0.182% * 0.0513% (0.25 1.0 0.02 0.02) = 0.000% HN LEU 74 - HA THR 106 19.75 +/- 3.37 0.139% * 0.0562% (0.27 1.0 0.02 0.02) = 0.000% HN LYS+ 113 - HA VAL 94 21.84 +/- 7.57 0.382% * 0.0117% (0.06 1.0 0.02 0.02) = 0.000% HN GLU- 10 - HA VAL 94 12.84 +/- 2.95 0.566% * 0.0064% (0.03 1.0 0.02 0.02) = 0.000% HN LEU 74 - HA VAL 94 15.62 +/- 1.25 0.221% * 0.0096% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 519 (8.25, 4.31, 61.89 ppm): 16 chemical-shift based assignments, quality = 0.419, support = 3.34, residual support = 22.0: * O HN THR 106 - HA THR 106 2.89 +/- 0.06 79.506% * 98.8584% (0.42 10.0 3.34 21.97) = 99.977% kept HN GLU- 12 - HA ILE 29 9.96 +/- 2.67 6.571% * 0.1055% (0.45 1.0 0.02 0.02) = 0.009% HN THR 106 - HA ILE 29 16.54 +/- 4.58 2.218% * 0.1306% (0.55 1.0 0.02 0.02) = 0.004% HN GLY 58 - HA ILE 29 11.39 +/- 1.84 1.698% * 0.0746% (0.32 1.0 0.02 0.02) = 0.002% HN GLU- 12 - HA THR 106 21.93 +/- 7.01 1.559% * 0.0799% (0.34 1.0 0.02 0.02) = 0.002% HN ASP- 115 - HA ILE 29 18.74 +/- 6.00 0.906% * 0.1272% (0.54 1.0 0.02 0.02) = 0.001% HN SER 49 - HA ILE 29 10.61 +/- 1.00 1.776% * 0.0542% (0.23 1.0 0.02 0.02) = 0.001% HN ASP- 115 - HA THR 106 16.34 +/- 3.65 0.778% * 0.0963% (0.41 1.0 0.02 0.02) = 0.001% HN GLY 58 - HA THR 106 15.36 +/- 4.11 1.171% * 0.0565% (0.24 1.0 0.02 0.02) = 0.001% HN LEU 67 - HA ILE 29 14.36 +/- 1.46 0.720% * 0.0905% (0.38 1.0 0.02 0.02) = 0.001% HN LYS+ 81 - HA ILE 29 18.14 +/- 0.97 0.329% * 0.0905% (0.38 1.0 0.02 0.02) = 0.000% HN LEU 67 - HA THR 106 18.47 +/- 3.15 0.421% * 0.0685% (0.29 1.0 0.02 0.02) = 0.000% HN ASN 89 - HA ILE 29 14.79 +/- 2.75 0.877% * 0.0329% (0.14 1.0 0.02 0.02) = 0.000% HN ASN 89 - HA THR 106 25.44 +/- 7.54 0.988% * 0.0249% (0.11 1.0 0.02 0.02) = 0.000% HN SER 49 - HA THR 106 19.83 +/- 3.22 0.331% * 0.0410% (0.17 1.0 0.02 0.02) = 0.000% HN LYS+ 81 - HA THR 106 26.80 +/- 4.85 0.151% * 0.0685% (0.29 1.0 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 520 (8.07, 0.84, 20.68 ppm): 6 chemical-shift based assignments, quality = 0.218, support = 2.03, residual support = 4.85: * HN ASN 15 - QG2 VAL 13 3.44 +/- 0.49 74.490% * 56.6130% (0.21 2.19 5.42) = 85.620% kept HN LYS+ 110 - QG2 VAL 13 17.03 +/- 6.02 17.202% * 40.9403% (0.29 1.11 1.46) = 14.298% kept HN CYS 121 - QG2 VAL 13 20.50 +/- 7.74 2.259% * 0.7397% (0.29 0.02 0.02) = 0.034% HN MET 118 - QG2 VAL 13 20.16 +/- 7.42 1.597% * 0.6828% (0.27 0.02 0.02) = 0.022% HN VAL 122 - QG2 VAL 13 20.14 +/- 8.09 4.107% * 0.2371% (0.09 0.02 0.02) = 0.020% HN GLU- 75 - QG2 VAL 13 21.84 +/- 2.52 0.345% * 0.7872% (0.31 0.02 0.02) = 0.006% Distance limit 3.52 A violated in 0 structures by 0.05 A, kept. Peak 521 (7.81, 0.91, 20.50 ppm): 5 chemical-shift based assignments, quality = 0.127, support = 0.02, residual support = 0.02: HN LYS+ 55 - QG2 VAL 125 18.23 +/- 7.81 34.849% * 28.8995% (0.14 0.02 0.02) = 45.171% kept HN ALA 93 - QG2 VAL 125 23.91 +/-10.70 20.365% * 30.6866% (0.15 0.02 0.02) = 28.030% kept HN VAL 87 - QG2 VAL 125 23.72 +/-10.06 16.226% * 16.4710% (0.08 0.02 0.02) = 11.987% kept HN THR 46 - QG2 VAL 125 22.93 +/- 7.58 12.495% * 15.2385% (0.08 0.02 0.02) = 8.540% kept HN LYS+ 63 - QG2 VAL 125 23.45 +/- 6.59 16.065% * 8.7044% (0.04 0.02 0.02) = 6.272% kept Reference assignment not found: HN VAL 87 - QG2 VAL 87 Distance limit 3.37 A violated in 20 structures by 10.30 A, eliminated. Peak unassigned. Peak 525 (4.32, 4.31, 61.98 ppm): 2 diagonal assignments: * HA ILE 29 - HA ILE 29 (0.29) kept HA THR 106 - HA THR 106 (0.10) kept Peak 526 (4.20, 4.31, 61.92 ppm): 18 chemical-shift based assignments, quality = 0.306, support = 0.02, residual support = 0.02: T HB3 SER 49 - HA ILE 29 10.69 +/- 1.57 9.796% * 28.0700% (0.38 10.00 0.02 0.02) = 52.021% kept T HA GLU- 12 - HA THR 106 22.56 +/- 7.51 5.934% * 14.5550% (0.20 10.00 0.02 0.02) = 16.341% kept T HB3 SER 49 - HA THR 106 21.08 +/- 3.66 1.763% * 29.7983% (0.40 10.00 0.02 0.02) = 9.937% kept T HB3 SER 49 - HA VAL 94 15.39 +/- 2.08 3.547% * 6.1696% (0.08 10.00 0.02 0.02) = 4.140% kept T HA GLU- 12 - HA VAL 94 13.24 +/- 2.46 6.307% * 3.0136% (0.04 10.00 0.02 0.02) = 3.596% kept HA GLU- 12 - HA ILE 29 11.24 +/- 1.99 9.835% * 1.3711% (0.19 1.00 0.02 0.02) = 2.551% kept HA GLU- 109 - HA THR 106 8.08 +/- 1.80 21.503% * 0.5984% (0.08 1.00 0.02 0.02) = 2.434% kept HA VAL 65 - HA ILE 29 13.75 +/- 2.29 4.708% * 2.0683% (0.28 1.00 0.02 0.02) = 1.842% kept HA VAL 65 - HA THR 106 15.96 +/- 3.94 4.195% * 2.1956% (0.30 1.00 0.02 0.02) = 1.742% kept HA ASP- 82 - HA ILE 29 19.39 +/- 1.45 1.704% * 3.0514% (0.41 1.00 0.02 0.02) = 0.983% kept HA ASP- 82 - HA VAL 94 11.92 +/- 1.17 7.221% * 0.6707% (0.09 1.00 0.02 0.02) = 0.916% kept HA VAL 73 - HA THR 106 19.22 +/- 3.47 2.310% * 1.8877% (0.26 1.00 0.02 0.02) = 0.825% kept HA ASP- 82 - HA THR 106 26.38 +/- 5.24 1.251% * 3.2393% (0.44 1.00 0.02 0.02) = 0.767% kept HA VAL 73 - HA ILE 29 17.40 +/- 1.10 2.267% * 1.7782% (0.24 1.00 0.02 0.02) = 0.763% kept HA GLU- 109 - HA ILE 29 15.06 +/- 4.00 6.074% * 0.5637% (0.08 1.00 0.02 0.02) = 0.648% kept HA GLU- 109 - HA VAL 94 20.99 +/- 7.45 7.580% * 0.1239% (0.02 1.00 0.02 0.02) = 0.178% kept HA VAL 73 - HA VAL 94 17.27 +/- 1.40 2.366% * 0.3908% (0.05 1.00 0.02 0.02) = 0.175% kept HA VAL 65 - HA VAL 94 18.86 +/- 2.07 1.640% * 0.4546% (0.06 1.00 0.02 0.02) = 0.141% kept Distance limit 2.85 A violated in 20 structures by 3.88 A, eliminated. Peak unassigned. Peak 529 (1.87, 4.27, 61.86 ppm): 36 chemical-shift based assignments, quality = 0.597, support = 3.99, residual support = 74.9: * O HB VAL 94 - HA VAL 94 2.70 +/- 0.27 50.630% * 93.4018% (0.60 10.0 4.00 75.58) = 98.673% kept HG2 GLU- 18 - HA VAL 94 5.64 +/- 1.36 12.295% * 4.9159% (0.17 1.0 3.66 29.50) = 1.261% kept HG2 PRO 112 - HA THR 106 10.55 +/- 3.60 4.794% * 0.3643% (0.09 1.0 0.55 1.05) = 0.036% HB3 ARG+ 84 - HA VAL 94 6.91 +/- 1.72 5.859% * 0.0994% (0.64 1.0 0.02 1.23) = 0.012% HB2 PRO 104 - HA THR 106 7.06 +/- 0.87 3.882% * 0.0419% (0.27 1.0 0.02 0.02) = 0.003% HD2 PRO 59 - HA SER 49 9.49 +/- 2.07 4.206% * 0.0301% (0.19 1.0 0.02 0.02) = 0.003% HD3 PRO 52 - HA SER 49 8.04 +/- 0.67 2.091% * 0.0301% (0.19 1.0 0.02 0.02) = 0.001% HB3 GLN 16 - HA VAL 94 10.38 +/- 1.98 2.324% * 0.0268% (0.17 1.0 0.02 0.02) = 0.001% HD2 PRO 59 - HA THR 106 15.10 +/- 4.25 0.649% * 0.0582% (0.38 1.0 0.02 0.02) = 0.001% HD3 PRO 52 - HA VAL 94 14.40 +/- 1.20 0.374% * 0.0966% (0.62 1.0 0.02 0.02) = 0.001% HB3 GLN 16 - HA THR 106 19.46 +/- 6.09 2.221% * 0.0162% (0.10 1.0 0.02 0.02) = 0.001% HD3 PRO 52 - HA THR 106 15.66 +/- 3.95 0.566% * 0.0582% (0.38 1.0 0.02 0.02) = 0.001% HB3 LYS+ 60 - HA THR 106 19.08 +/- 5.44 0.806% * 0.0367% (0.24 1.0 0.02 0.02) = 0.001% HB2 PRO 104 - HA VAL 94 24.17 +/- 5.47 0.420% * 0.0697% (0.45 1.0 0.02 0.02) = 0.001% HB VAL 94 - HA THR 106 21.46 +/- 6.65 0.456% * 0.0562% (0.36 1.0 0.02 0.02) = 0.001% HB3 LYS+ 60 - HA SER 49 11.48 +/- 1.98 1.087% * 0.0190% (0.12 1.0 0.02 0.02) = 0.000% HG3 LYS+ 120 - HA THR 106 22.35 +/- 7.48 0.458% * 0.0445% (0.29 1.0 0.02 0.02) = 0.000% HB3 LYS+ 72 - HA VAL 94 17.78 +/- 1.74 0.228% * 0.0653% (0.42 1.0 0.02 0.02) = 0.000% HB3 GLN 16 - HA SER 49 11.20 +/- 3.64 1.698% * 0.0084% (0.05 1.0 0.02 0.02) = 0.000% HD2 PRO 59 - HA VAL 94 20.10 +/- 1.42 0.141% * 0.0966% (0.62 1.0 0.02 0.02) = 0.000% HG3 LYS+ 120 - HA VAL 94 26.05 +/-10.65 0.177% * 0.0740% (0.48 1.0 0.02 0.02) = 0.000% HB3 LYS+ 72 - HA THR 106 21.66 +/- 4.69 0.320% * 0.0393% (0.25 1.0 0.02 0.02) = 0.000% HB3 ARG+ 84 - HA THR 106 24.94 +/- 6.07 0.187% * 0.0599% (0.39 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - HA VAL 94 20.55 +/- 6.93 0.426% * 0.0219% (0.14 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - HA SER 49 16.64 +/- 6.05 1.203% * 0.0068% (0.04 1.0 0.02 0.02) = 0.000% HB VAL 94 - HA SER 49 17.18 +/- 1.63 0.221% * 0.0291% (0.19 1.0 0.02 0.02) = 0.000% HB3 ARG+ 84 - HA SER 49 19.63 +/- 2.11 0.174% * 0.0310% (0.20 1.0 0.02 0.02) = 0.000% HB2 LYS+ 66 - HA VAL 94 18.48 +/- 1.71 0.181% * 0.0268% (0.17 1.0 0.02 0.02) = 0.000% HB3 LYS+ 60 - HA VAL 94 24.41 +/- 1.35 0.077% * 0.0610% (0.39 1.0 0.02 0.02) = 0.000% HB2 PRO 104 - HA SER 49 20.73 +/- 4.80 0.215% * 0.0217% (0.14 1.0 0.02 0.02) = 0.000% HB2 LYS+ 66 - HA THR 106 17.96 +/- 3.49 0.286% * 0.0162% (0.10 1.0 0.02 0.02) = 0.000% HB2 LYS+ 66 - HA SER 49 15.07 +/- 1.83 0.483% * 0.0084% (0.05 1.0 0.02 0.02) = 0.000% HG2 GLU- 18 - HA SER 49 14.07 +/- 1.73 0.415% * 0.0084% (0.05 1.0 0.02 0.02) = 0.000% HG3 LYS+ 120 - HA SER 49 23.07 +/- 7.36 0.147% * 0.0231% (0.15 1.0 0.02 0.02) = 0.000% HG2 GLU- 18 - HA THR 106 23.08 +/- 6.09 0.191% * 0.0162% (0.10 1.0 0.02 0.02) = 0.000% HB3 LYS+ 72 - HA SER 49 22.48 +/- 1.63 0.109% * 0.0204% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 531 (1.18, 4.31, 62.00 ppm): 10 chemical-shift based assignments, quality = 0.429, support = 2.43, residual support = 21.9: * O T QG2 THR 106 - HA THR 106 2.52 +/- 0.33 79.165% * 98.9524% (0.43 10.0 10.00 2.43 21.97) = 99.878% kept T QG2 THR 106 - HA ILE 29 13.82 +/- 4.81 15.551% * 0.6020% (0.26 1.0 10.00 0.02 0.02) = 0.119% kept HG3 PRO 59 - HA THR 106 15.63 +/- 4.75 1.015% * 0.0677% (0.29 1.0 1.00 0.02 0.02) = 0.001% HB2 LEU 43 - HA ILE 29 11.58 +/- 0.58 0.968% * 0.0552% (0.24 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 59 - HA ILE 29 13.62 +/- 2.19 0.776% * 0.0412% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 74 - HA THR 106 20.65 +/- 3.41 0.256% * 0.1025% (0.44 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 43 - HA THR 106 19.70 +/- 2.98 0.269% * 0.0907% (0.39 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 74 - HA ILE 29 16.16 +/- 0.90 0.363% * 0.0624% (0.27 1.0 1.00 0.02 0.02) = 0.000% QB ALA 33 - HA ILE 29 10.55 +/- 0.66 1.298% * 0.0098% (0.04 1.0 1.00 0.02 0.02) = 0.000% QB ALA 33 - HA THR 106 21.14 +/- 5.55 0.340% * 0.0161% (0.07 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 533 (0.94, 4.31, 61.90 ppm): 30 chemical-shift based assignments, quality = 0.464, support = 5.23, residual support = 77.6: * O QG2 ILE 29 - HA ILE 29 2.57 +/- 0.30 45.399% * 78.1897% (0.47 10.0 5.41 81.12) = 94.873% kept QG2 VAL 105 - HA THR 106 4.34 +/- 0.88 13.769% * 5.9511% (0.40 1.0 1.77 5.03) = 2.190% kept QG1 VAL 105 - HA THR 106 4.80 +/- 0.70 9.414% * 5.9291% (0.43 1.0 1.66 5.03) = 1.492% kept QD1 LEU 17 - HA ILE 29 5.95 +/- 2.02 6.083% * 7.9665% (0.47 1.0 2.04 30.68) = 1.295% kept QD1 LEU 17 - HA VAL 94 5.77 +/- 0.93 5.423% * 0.9090% (0.09 1.0 1.27 4.00) = 0.132% kept QG2 VAL 99 - HA ILE 29 6.81 +/- 0.87 3.493% * 0.0459% (0.27 1.0 0.02 0.02) = 0.004% HG3 LYS+ 110 - HA ILE 29 17.26 +/- 4.39 1.161% * 0.0459% (0.27 1.0 0.02 0.02) = 0.001% HG12 ILE 68 - HA THR 106 16.42 +/- 4.26 1.094% * 0.0469% (0.28 1.0 0.02 0.02) = 0.001% QG2 ILE 29 - HA THR 106 14.56 +/- 3.65 0.637% * 0.0693% (0.41 1.0 0.02 0.02) = 0.001% QG1 VAL 105 - HA ILE 29 14.11 +/- 2.74 0.514% * 0.0805% (0.48 1.0 0.02 0.02) = 0.001% QG2 VAL 105 - HA ILE 29 14.13 +/- 3.09 0.541% * 0.0756% (0.45 1.0 0.02 0.02) = 0.001% QD1 LEU 17 - HA THR 106 16.16 +/- 4.50 0.533% * 0.0693% (0.41 1.0 0.02 0.02) = 0.001% QG2 VAL 99 - HA THR 106 11.73 +/- 2.58 0.888% * 0.0407% (0.24 1.0 0.02 0.02) = 0.001% QG2 VAL 62 - HA ILE 29 12.97 +/- 1.77 0.420% * 0.0855% (0.51 1.0 0.02 0.02) = 0.001% HG3 LYS+ 110 - HA THR 106 11.80 +/- 2.31 0.855% * 0.0407% (0.24 1.0 0.02 0.02) = 0.001% QG2 VAL 80 - HA VAL 94 7.56 +/- 2.11 4.467% * 0.0065% (0.04 1.0 0.02 0.02) = 0.001% QG2 ILE 29 - HA VAL 94 8.35 +/- 0.87 1.539% * 0.0143% (0.09 1.0 0.02 0.02) = 0.001% QG2 VAL 73 - HA THR 106 17.39 +/- 3.40 0.219% * 0.0714% (0.43 1.0 0.02 0.02) = 0.000% QG2 VAL 73 - HA ILE 29 16.83 +/- 1.51 0.187% * 0.0805% (0.48 1.0 0.02 0.02) = 0.000% QG2 VAL 62 - HA THR 106 17.16 +/- 2.50 0.189% * 0.0758% (0.45 1.0 0.02 0.02) = 0.000% HG12 ILE 68 - HA ILE 29 15.18 +/- 1.43 0.267% * 0.0529% (0.32 1.0 0.02 0.02) = 0.000% QG2 VAL 80 - HA ILE 29 13.53 +/- 0.95 0.334% * 0.0358% (0.21 1.0 0.02 0.02) = 0.000% QG2 VAL 99 - HA VAL 94 10.44 +/- 0.88 0.745% * 0.0084% (0.05 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA VAL 94 22.54 +/- 8.07 0.569% * 0.0084% (0.05 1.0 0.02 0.02) = 0.000% QG2 VAL 80 - HA THR 106 21.67 +/- 4.20 0.133% * 0.0318% (0.19 1.0 0.02 0.02) = 0.000% QG2 VAL 105 - HA VAL 94 19.85 +/- 4.40 0.293% * 0.0138% (0.08 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - HA VAL 94 19.71 +/- 4.32 0.239% * 0.0147% (0.09 1.0 0.02 0.02) = 0.000% QG2 VAL 73 - HA VAL 94 16.56 +/- 1.91 0.219% * 0.0147% (0.09 1.0 0.02 0.02) = 0.000% QG2 VAL 62 - HA VAL 94 16.51 +/- 2.44 0.199% * 0.0156% (0.09 1.0 0.02 0.02) = 0.000% HG12 ILE 68 - HA VAL 94 16.70 +/- 1.15 0.176% * 0.0097% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 538 (0.85, 0.84, 20.67 ppm): 1 diagonal assignment: * QG2 VAL 13 - QG2 VAL 13 (0.32) kept Peak 539 (0.71, 0.80, 61.61 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 545 (9.04, 4.31, 61.64 ppm): 9 chemical-shift based assignments, quality = 0.663, support = 2.17, residual support = 15.3: * O HN GLY 30 - HA ILE 29 2.38 +/- 0.07 91.378% * 99.7584% (0.66 10.0 2.17 15.29) = 99.998% kept HN GLU- 54 - HA ILE 29 9.30 +/- 1.68 2.142% * 0.0254% (0.17 1.0 0.02 0.02) = 0.001% HN GLY 30 - HA VAL 94 11.02 +/- 1.79 1.338% * 0.0266% (0.18 1.0 0.02 0.02) = 0.000% HN GLY 30 - HA THR 106 17.27 +/- 5.29 1.158% * 0.0179% (0.12 1.0 0.02 0.02) = 0.000% HN THR 79 - HA ILE 29 20.20 +/- 1.12 0.156% * 0.1110% (0.74 1.0 0.02 0.02) = 0.000% HN THR 79 - HA VAL 94 13.89 +/- 1.81 0.549% * 0.0296% (0.20 1.0 0.02 0.02) = 0.000% HN GLU- 54 - HA THR 106 16.10 +/- 5.15 2.995% * 0.0046% (0.03 1.0 0.02 0.02) = 0.000% HN THR 79 - HA THR 106 27.24 +/- 4.18 0.081% * 0.0199% (0.13 1.0 0.02 0.02) = 0.000% HN GLU- 54 - HA VAL 94 19.38 +/- 1.92 0.202% * 0.0068% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 546 (8.81, 4.26, 61.69 ppm): 16 chemical-shift based assignments, quality = 0.212, support = 2.99, residual support = 14.1: * O HN LYS+ 60 - HA PRO 59 3.42 +/- 0.18 57.422% * 96.2071% (0.21 10.0 3.00 14.11) = 99.635% kept HN ASN 57 - HA PRO 59 7.39 +/- 0.57 6.160% * 2.2337% (0.30 1.0 0.33 0.02) = 0.248% kept HN LYS+ 32 - HA VAL 94 7.55 +/- 2.48 15.212% * 0.3456% (0.76 1.0 0.02 0.02) = 0.095% HN ASN 57 - HA SER 49 9.76 +/- 3.53 8.722% * 0.0536% (0.12 1.0 0.02 0.02) = 0.008% HN ASN 57 - HA VAL 94 20.57 +/- 2.51 0.332% * 0.3719% (0.82 1.0 0.02 0.02) = 0.002% HN LYS+ 60 - HA SER 49 10.13 +/- 1.86 3.145% * 0.0381% (0.08 1.0 0.02 0.02) = 0.002% HN LYS+ 32 - HA SER 49 12.12 +/- 1.98 1.916% * 0.0498% (0.11 1.0 0.02 0.02) = 0.002% HN LYS+ 60 - HA THR 106 16.81 +/- 4.89 1.830% * 0.0488% (0.11 1.0 0.02 0.02) = 0.002% HN ASN 57 - HA THR 106 16.10 +/- 4.52 1.176% * 0.0685% (0.15 1.0 0.02 0.02) = 0.001% HN LYS+ 60 - HA VAL 94 22.05 +/- 1.08 0.223% * 0.2647% (0.58 1.0 0.02 0.02) = 0.001% HN LYS+ 32 - HA PRO 59 19.49 +/- 2.97 0.409% * 0.1256% (0.28 1.0 0.02 0.02) = 0.001% HN SER 69 - HA VAL 94 15.82 +/- 1.60 0.655% * 0.0763% (0.17 1.0 0.02 0.02) = 0.001% HN LYS+ 32 - HA THR 106 20.99 +/- 6.07 0.757% * 0.0637% (0.14 1.0 0.02 0.02) = 0.001% HN SER 69 - HA PRO 59 18.23 +/- 3.51 1.122% * 0.0277% (0.06 1.0 0.02 0.02) = 0.001% HN SER 69 - HA THR 106 19.73 +/- 3.88 0.580% * 0.0141% (0.03 1.0 0.02 0.02) = 0.000% HN SER 69 - HA SER 49 19.41 +/- 1.32 0.337% * 0.0110% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.35 A, kept. Peak 547 (8.23, 4.22, 61.70 ppm): 22 chemical-shift based assignments, quality = 0.436, support = 4.64, residual support = 22.8: * O HN SER 49 - HA SER 49 2.77 +/- 0.13 56.843% * 91.7540% (0.44 10.0 4.66 22.83) = 98.934% kept HN GLY 58 - HA PRO 59 5.44 +/- 0.35 7.808% * 6.1080% (0.23 1.0 2.54 19.90) = 0.905% kept HN GLY 58 - HA SER 49 9.19 +/- 2.74 5.742% * 1.3416% (0.45 1.0 0.29 0.02) = 0.146% kept HN THR 106 - HA PRO 59 15.81 +/- 5.82 11.815% * 0.0216% (0.10 1.0 0.02 0.02) = 0.005% HN ASP- 115 - HA PRO 59 16.40 +/- 8.58 6.707% * 0.0181% (0.09 1.0 0.02 0.02) = 0.002% HN SER 49 - HA PRO 59 11.23 +/- 2.44 1.616% * 0.0473% (0.23 1.0 0.02 0.02) = 0.001% HN LEU 67 - HA PRO 59 13.27 +/- 2.73 1.593% * 0.0465% (0.22 1.0 0.02 0.02) = 0.001% HN ASP- 115 - HA SER 49 18.68 +/- 7.98 1.744% * 0.0351% (0.17 1.0 0.02 0.02) = 0.001% HN GLU- 45 - HA SER 49 9.15 +/- 0.64 1.668% * 0.0260% (0.12 1.0 0.02 0.83) = 0.001% HN LEU 67 - HA SER 49 14.12 +/- 1.31 0.459% * 0.0903% (0.43 1.0 0.02 0.02) = 0.001% HN GLU- 12 - HA SER 49 16.03 +/- 2.78 0.440% * 0.0840% (0.40 1.0 0.02 0.02) = 0.001% HN VAL 105 - HA PRO 59 14.19 +/- 5.40 1.201% * 0.0235% (0.11 1.0 0.02 0.02) = 0.001% HN LYS+ 81 - HA SER 49 19.52 +/- 1.14 0.172% * 0.0903% (0.43 1.0 0.02 0.02) = 0.000% HN ALA 11 - HA SER 49 17.63 +/- 3.14 0.479% * 0.0319% (0.15 1.0 0.02 0.02) = 0.000% HN VAL 94 - HA SER 49 18.84 +/- 1.45 0.197% * 0.0492% (0.23 1.0 0.02 0.02) = 0.000% HN VAL 105 - HA SER 49 20.15 +/- 3.14 0.201% * 0.0456% (0.22 1.0 0.02 0.02) = 0.000% HN GLU- 45 - HA PRO 59 13.59 +/- 1.71 0.581% * 0.0134% (0.06 1.0 0.02 0.02) = 0.000% HN THR 106 - HA SER 49 21.06 +/- 3.98 0.185% * 0.0420% (0.20 1.0 0.02 0.02) = 0.000% HN GLU- 12 - HA PRO 59 22.55 +/- 3.47 0.157% * 0.0432% (0.21 1.0 0.02 0.02) = 0.000% HN LYS+ 81 - HA PRO 59 24.42 +/- 2.39 0.102% * 0.0465% (0.22 1.0 0.02 0.02) = 0.000% HN ALA 11 - HA PRO 59 23.27 +/- 4.62 0.186% * 0.0164% (0.08 1.0 0.02 0.02) = 0.000% HN VAL 94 - HA PRO 59 23.79 +/- 2.16 0.104% * 0.0254% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 549 (4.25, 4.27, 61.64 ppm): 3 diagonal assignments: * HA PRO 59 - HA PRO 59 (0.34) kept HA VAL 94 - HA VAL 94 (0.23) kept HA SER 49 - HA SER 49 (0.03) kept Peak 550 (4.04, 4.23, 61.72 ppm): 12 chemical-shift based assignments, quality = 0.191, support = 2.61, residual support = 22.8: * O T HB2 SER 49 - HA SER 49 2.61 +/- 0.18 56.332% * 54.2153% (0.21 10.0 10.00 2.18 22.83) = 65.668% kept O T HB3 SER 49 - HA SER 49 3.00 +/- 0.07 37.894% * 42.0951% (0.16 10.0 10.00 3.45 22.83) = 34.299% kept T HB2 SER 49 - HA PRO 59 13.00 +/- 2.99 1.824% * 0.2546% (0.10 1.0 10.00 0.02 0.02) = 0.010% T HB3 SER 49 - HA PRO 59 13.42 +/- 2.85 1.921% * 0.1977% (0.08 1.0 10.00 0.02 0.02) = 0.008% T HA VAL 125 - HA SER 49 25.59 +/- 9.68 0.452% * 0.6476% (0.25 1.0 10.00 0.02 0.02) = 0.006% T HB3 SER 85 - HA SER 49 19.39 +/- 2.33 0.165% * 1.4318% (0.55 1.0 10.00 0.02 0.02) = 0.005% T HA VAL 125 - HA PRO 59 25.27 +/- 8.49 0.278% * 0.3041% (0.12 1.0 10.00 0.02 0.02) = 0.002% T HB3 SER 85 - HA PRO 59 23.42 +/- 1.74 0.084% * 0.6723% (0.26 1.0 10.00 0.02 0.02) = 0.001% HB THR 38 - HA SER 49 13.31 +/- 1.19 0.466% * 0.0876% (0.34 1.0 1.00 0.02 0.02) = 0.001% HA VAL 13 - HA SER 49 16.55 +/- 3.53 0.310% * 0.0360% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB THR 38 - HA PRO 59 20.59 +/- 2.35 0.147% * 0.0411% (0.16 1.0 1.00 0.02 0.02) = 0.000% HA VAL 13 - HA PRO 59 23.37 +/- 4.34 0.125% * 0.0169% (0.06 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 551 (3.79, 3.78, 61.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 552 (3.34, 4.29, 61.48 ppm): 2 chemical-shift based assignments, quality = 0.221, support = 0.02, residual support = 0.02: HB3 TYR 83 - HA VAL 94 8.79 +/- 1.13 78.893% * 46.3642% (0.21 0.02 0.02) = 76.365% kept HB3 TYR 83 - HA ILE 29 14.31 +/- 1.69 21.107% * 53.6358% (0.25 0.02 0.02) = 23.635% kept Distance limit 3.87 A violated in 20 structures by 4.82 A, eliminated. Peak unassigned. Peak 553 (2.02, 4.27, 61.68 ppm): 60 chemical-shift based assignments, quality = 0.77, support = 3.96, residual support = 26.9: * T HB2 GLU- 18 - HA VAL 94 4.45 +/- 1.86 17.328% * 75.8386% (0.83 10.00 4.19 29.50) = 90.324% kept T HB3 GLU- 64 - HA PRO 59 6.16 +/- 2.06 6.866% * 13.7570% (0.21 10.00 1.42 0.28) = 6.492% kept HB3 GLU- 107 - HA THR 106 4.51 +/- 0.50 11.833% * 3.0362% (0.22 1.00 3.07 8.61) = 2.469% kept HG3 PRO 112 - HA THR 106 10.32 +/- 4.24 7.488% * 0.7980% (0.18 1.00 0.97 1.05) = 0.411% kept T HG3 GLU- 64 - HA PRO 59 6.73 +/- 2.00 7.772% * 0.1682% (0.18 10.00 0.02 0.28) = 0.090% HG2 PRO 112 - HA THR 106 10.55 +/- 3.60 2.651% * 0.3244% (0.13 1.00 0.55 1.05) = 0.059% T HB2 HIS+ 14 - HA VAL 94 14.13 +/- 2.19 0.476% * 0.6682% (0.73 10.00 0.02 0.02) = 0.022% HB3 PRO 31 - HA VAL 94 9.57 +/- 3.29 3.216% * 0.0844% (0.92 1.00 0.02 0.02) = 0.019% T HB3 GLU- 54 - HA PRO 59 10.80 +/- 2.20 1.214% * 0.1754% (0.19 10.00 0.02 0.02) = 0.015% HG2 PRO 116 - HA PRO 59 15.57 +/- 8.54 6.503% * 0.0208% (0.23 1.00 0.02 0.02) = 0.009% T HB3 GLU- 75 - HA VAL 94 17.09 +/- 2.15 0.284% * 0.3567% (0.39 10.00 0.02 0.02) = 0.007% T HB3 GLU- 54 - HA VAL 94 19.97 +/- 2.88 0.129% * 0.7303% (0.80 10.00 0.02 0.02) = 0.006% HG3 PRO 86 - HA VAL 94 7.38 +/- 2.48 6.018% * 0.0153% (0.17 1.00 0.02 0.89) = 0.006% T HB3 GLU- 64 - HA VAL 94 21.78 +/- 1.99 0.093% * 0.8071% (0.88 10.00 0.02 0.02) = 0.005% T HB3 GLU- 107 - HA PRO 59 16.22 +/- 4.70 0.310% * 0.2095% (0.23 10.00 0.02 0.02) = 0.004% T HG3 GLU- 64 - HA VAL 94 22.72 +/- 2.12 0.078% * 0.7001% (0.77 10.00 0.02 0.02) = 0.004% HB3 GLU- 10 - HA VAL 94 12.63 +/- 3.33 0.660% * 0.0807% (0.88 1.00 0.02 0.02) = 0.004% HB3 GLU- 107 - HA VAL 94 21.21 +/- 7.01 0.608% * 0.0872% (0.95 1.00 0.02 0.02) = 0.004% T HB3 GLU- 64 - HA THR 106 16.38 +/- 4.95 0.276% * 0.1827% (0.20 10.00 0.02 0.02) = 0.003% T HB2 GLU- 18 - HA THR 106 23.26 +/- 6.12 0.293% * 0.1717% (0.19 10.00 0.02 0.02) = 0.003% HG2 PRO 116 - HA SER 49 17.37 +/- 8.88 6.119% * 0.0064% (0.07 1.00 0.02 0.02) = 0.003% T HG3 GLU- 64 - HA THR 106 17.87 +/- 5.13 0.237% * 0.1585% (0.17 10.00 0.02 0.02) = 0.003% HB3 GLU- 10 - HA THR 106 21.84 +/- 9.12 2.010% * 0.0183% (0.20 1.00 0.02 0.02) = 0.003% HG3 PRO 112 - HA VAL 94 21.00 +/- 6.87 0.484% * 0.0730% (0.80 1.00 0.02 0.02) = 0.002% T HB3 GLU- 54 - HA SER 49 12.42 +/- 1.42 0.636% * 0.0543% (0.06 10.00 0.02 0.02) = 0.002% HB3 LYS+ 110 - HA VAL 94 22.01 +/- 7.53 0.803% * 0.0426% (0.47 1.00 0.02 0.02) = 0.002% T HB3 GLU- 64 - HA SER 49 12.19 +/- 2.03 0.503% * 0.0600% (0.07 10.00 0.02 0.02) = 0.002% HG2 PRO 116 - HA VAL 94 22.77 +/- 8.57 0.328% * 0.0867% (0.95 1.00 0.02 0.02) = 0.002% T HB3 GLU- 75 - HA PRO 59 21.80 +/- 3.59 0.330% * 0.0857% (0.09 10.00 0.02 0.02) = 0.002% T HB3 GLU- 10 - HA PRO 59 23.74 +/- 4.93 0.128% * 0.1939% (0.21 10.00 0.02 0.02) = 0.002% HB3 GLU- 54 - HA THR 106 15.67 +/- 5.92 1.409% * 0.0165% (0.18 1.00 0.02 0.02) = 0.002% T HB2 GLU- 18 - HA SER 49 14.65 +/- 1.91 0.402% * 0.0564% (0.06 10.00 0.02 0.02) = 0.002% HG2 PRO 112 - HA VAL 94 20.55 +/- 6.93 0.423% * 0.0520% (0.57 1.00 0.02 0.02) = 0.002% T HB2 HIS+ 14 - HA SER 49 15.37 +/- 3.97 0.410% * 0.0497% (0.05 10.00 0.02 0.02) = 0.001% HB3 MET 118 - HA VAL 94 24.58 +/- 9.32 0.294% * 0.0668% (0.73 1.00 0.02 0.02) = 0.001% T HB2 GLU- 18 - HA PRO 59 21.86 +/- 1.66 0.099% * 0.1822% (0.20 10.00 0.02 0.02) = 0.001% HG2 PRO 116 - HA THR 106 16.49 +/- 5.00 0.845% * 0.0196% (0.21 1.00 0.02 0.02) = 0.001% HG2 PRO 112 - HA PRO 59 13.87 +/- 6.97 1.257% * 0.0125% (0.14 1.00 0.02 0.02) = 0.001% T HB2 HIS+ 14 - HA PRO 59 22.80 +/- 3.35 0.097% * 0.1605% (0.18 10.00 0.02 0.02) = 0.001% HB3 LYS+ 110 - HA PRO 59 16.00 +/- 6.03 1.498% * 0.0102% (0.11 1.00 0.02 0.02) = 0.001% T HB3 GLU- 10 - HA SER 49 18.63 +/- 3.16 0.251% * 0.0600% (0.07 10.00 0.02 0.02) = 0.001% HG3 PRO 112 - HA PRO 59 14.58 +/- 7.06 0.797% * 0.0175% (0.19 1.00 0.02 0.02) = 0.001% HB3 MET 118 - HA PRO 59 20.18 +/- 7.93 0.863% * 0.0160% (0.18 1.00 0.02 0.02) = 0.001% HB3 PRO 31 - HA THR 106 20.72 +/- 6.81 0.706% * 0.0191% (0.21 1.00 0.02 0.02) = 0.001% HB3 LYS+ 110 - HA THR 106 10.61 +/- 2.09 0.989% * 0.0096% (0.11 1.00 0.02 0.02) = 0.001% T HB3 GLU- 107 - HA SER 49 19.81 +/- 3.91 0.134% * 0.0648% (0.07 10.00 0.02 0.02) = 0.001% T HB3 GLU- 75 - HA THR 106 24.86 +/- 3.61 0.086% * 0.0807% (0.09 10.00 0.02 0.02) = 0.000% HB2 HIS+ 14 - HA THR 106 23.21 +/- 6.35 0.396% * 0.0151% (0.17 1.00 0.02 0.02) = 0.000% HB3 MET 118 - HA THR 106 19.93 +/- 5.79 0.342% * 0.0151% (0.17 1.00 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA SER 49 21.01 +/- 1.87 0.134% * 0.0265% (0.03 10.00 0.02 0.02) = 0.000% HG3 GLU- 64 - HA SER 49 12.22 +/- 2.29 0.541% * 0.0052% (0.06 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HA PRO 59 20.97 +/- 3.00 0.113% * 0.0203% (0.22 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HA SER 49 14.67 +/- 2.15 0.361% * 0.0063% (0.07 1.00 0.02 0.02) = 0.000% HG3 PRO 112 - HA SER 49 17.47 +/- 6.07 0.378% * 0.0054% (0.06 1.00 0.02 0.02) = 0.000% HG3 PRO 86 - HA THR 106 24.33 +/- 7.34 0.460% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HB3 MET 118 - HA SER 49 20.87 +/- 7.06 0.320% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HA SER 49 16.64 +/- 6.05 0.364% * 0.0039% (0.04 1.00 0.02 0.02) = 0.000% HB3 LYS+ 110 - HA SER 49 18.93 +/- 4.57 0.179% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% HG3 PRO 86 - HA PRO 59 26.24 +/- 2.34 0.056% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% HG3 PRO 86 - HA SER 49 21.16 +/- 3.57 0.121% * 0.0011% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.13 A, kept. Peak 554 (1.96, 4.30, 61.72 ppm): 45 chemical-shift based assignments, quality = 0.312, support = 0.681, residual support = 0.495: HB2 PRO 86 - HA VAL 94 6.51 +/- 3.12 15.697% * 17.5801% (0.21 1.00 1.04 0.89) = 42.979% kept HG3 PRO 31 - HA ILE 29 7.18 +/- 1.54 9.531% * 14.5508% (0.54 1.00 0.34 0.02) = 21.599% kept HG2 PRO 112 - HA ILE 29 14.40 +/- 5.57 4.824% * 18.9521% (0.38 1.00 0.61 0.16) = 14.239% kept HG2 PRO 112 - HA THR 106 10.55 +/- 3.60 6.493% * 7.5110% (0.17 1.00 0.55 1.05) = 7.595% kept HB2 LYS+ 108 - HA THR 106 6.56 +/- 0.91 6.618% * 5.3158% (0.12 1.00 0.55 0.02) = 5.479% kept T HB3 GLU- 109 - HA VAL 94 22.28 +/- 7.75 2.602% * 6.7923% (0.42 10.00 0.02 0.02) = 2.753% kept HB VAL 13 - HA ILE 29 11.81 +/- 3.63 3.792% * 1.3207% (0.82 1.00 0.02 0.02) = 0.780% kept HB2 GLU- 10 - HA ILE 29 11.50 +/- 3.51 4.137% * 0.8668% (0.14 1.00 0.08 0.02) = 0.559% kept HB3 LYS+ 55 - HA ILE 29 9.26 +/- 2.04 3.980% * 0.8100% (0.50 1.00 0.02 0.02) = 0.502% kept HB3 GLU- 109 - HA THR 106 8.83 +/- 1.79 3.783% * 0.6186% (0.38 1.00 0.02 0.02) = 0.364% kept HG3 PRO 104 - HA ILE 29 17.23 +/- 4.74 2.042% * 1.1456% (0.71 1.00 0.02 0.02) = 0.364% kept HG3 PRO 104 - HA THR 106 8.55 +/- 1.03 3.512% * 0.5053% (0.31 1.00 0.02 0.02) = 0.276% kept HB3 GLU- 109 - HA ILE 29 16.49 +/- 4.21 0.978% * 1.4023% (0.87 1.00 0.02 0.02) = 0.214% kept HB3 GLU- 56 - HA ILE 29 13.21 +/- 2.47 1.311% * 0.9827% (0.61 1.00 0.02 0.02) = 0.201% kept T HB3 GLU- 56 - HA VAL 94 21.60 +/- 3.06 0.242% * 4.7599% (0.30 10.00 0.02 0.02) = 0.180% kept HB2 LYS+ 108 - HA VAL 94 20.41 +/- 8.02 5.384% * 0.2139% (0.13 1.00 0.02 0.02) = 0.179% kept T HB2 GLU- 75 - HA VAL 94 17.35 +/- 2.18 0.401% * 2.6007% (0.16 10.00 0.02 0.02) = 0.163% kept HG3 PRO 116 - HA ILE 29 18.14 +/- 6.44 0.812% * 1.2831% (0.80 1.00 0.02 0.02) = 0.162% kept HB2 LYS+ 108 - HA ILE 29 14.53 +/- 5.52 2.215% * 0.4416% (0.27 1.00 0.02 0.02) = 0.152% kept HG3 PRO 31 - HA THR 106 20.22 +/- 6.96 2.174% * 0.3828% (0.24 1.00 0.02 0.02) = 0.130% kept HG3 PRO 31 - HA VAL 94 11.34 +/- 2.93 1.820% * 0.4203% (0.26 1.00 0.02 0.02) = 0.119% kept HB2 PRO 86 - HA ILE 29 14.05 +/- 3.93 0.838% * 0.6964% (0.43 1.00 0.02 0.02) = 0.091% HB2 PRO 35 - HA VAL 94 13.12 +/- 2.03 0.990% * 0.5788% (0.36 1.00 0.02 0.02) = 0.089% HG3 PRO 116 - HA THR 106 16.11 +/- 4.55 0.973% * 0.5660% (0.35 1.00 0.02 0.02) = 0.086% HG3 PRO 116 - HA VAL 94 22.90 +/- 8.50 0.745% * 0.6215% (0.39 1.00 0.02 0.02) = 0.072% HB3 GLU- 56 - HA THR 106 17.19 +/- 4.78 0.924% * 0.4335% (0.27 1.00 0.02 0.02) = 0.062% HB2 PRO 35 - HA ILE 29 17.32 +/- 0.78 0.329% * 1.1950% (0.74 1.00 0.02 0.02) = 0.061% HB3 LYS+ 55 - HA THR 106 15.36 +/- 3.72 0.972% * 0.3573% (0.22 1.00 0.02 0.02) = 0.054% HB VAL 13 - HA VAL 94 15.50 +/- 2.32 0.538% * 0.6397% (0.40 1.00 0.02 0.02) = 0.054% HB VAL 73 - HA ILE 29 19.04 +/- 1.75 0.261% * 1.2410% (0.77 1.00 0.02 0.02) = 0.050% HB VAL 13 - HA THR 106 22.92 +/- 6.10 0.498% * 0.5825% (0.36 1.00 0.02 0.02) = 0.045% HG3 PRO 104 - HA VAL 94 24.12 +/- 4.82 0.490% * 0.5549% (0.34 1.00 0.02 0.02) = 0.042% HG2 PRO 112 - HA VAL 94 20.55 +/- 6.93 0.862% * 0.2990% (0.19 1.00 0.02 0.02) = 0.040% HB2 GLU- 10 - HA THR 106 22.11 +/- 8.91 2.548% * 0.0974% (0.06 1.00 0.02 0.02) = 0.039% HB2 PRO 116 - HA ILE 29 19.16 +/- 6.88 0.810% * 0.2207% (0.14 1.00 0.02 0.02) = 0.028% HB2 PRO 86 - HA THR 106 24.21 +/- 6.35 0.560% * 0.3072% (0.19 1.00 0.02 0.02) = 0.027% HB VAL 73 - HA VAL 94 19.27 +/- 2.17 0.275% * 0.6011% (0.37 1.00 0.02 0.02) = 0.026% HB3 LYS+ 55 - HA VAL 94 18.43 +/- 2.68 0.409% * 0.3923% (0.24 1.00 0.02 0.02) = 0.025% HB2 GLU- 10 - HA VAL 94 12.28 +/- 3.52 1.448% * 0.1069% (0.07 1.00 0.02 0.02) = 0.024% HB VAL 73 - HA THR 106 19.87 +/- 3.55 0.282% * 0.5474% (0.34 1.00 0.02 0.02) = 0.024% HB2 PRO 116 - HA THR 106 17.42 +/- 5.07 1.332% * 0.0974% (0.06 1.00 0.02 0.02) = 0.020% HB2 PRO 116 - HA VAL 94 23.54 +/- 9.27 1.120% * 0.1069% (0.07 1.00 0.02 0.02) = 0.019% HB2 GLU- 75 - HA ILE 29 20.88 +/- 1.73 0.198% * 0.5369% (0.33 1.00 0.02 0.02) = 0.017% HB2 PRO 35 - HA THR 106 28.79 +/- 5.20 0.116% * 0.5271% (0.33 1.00 0.02 0.02) = 0.010% HB2 GLU- 75 - HA THR 106 25.47 +/- 3.46 0.127% * 0.2368% (0.15 1.00 0.02 0.02) = 0.005% Distance limit 3.94 A violated in 0 structures by 0.22 A, kept. Too many assignments. Peak unassigned. Peak 555 (1.04, 0.89, 20.35 ppm): 1 chemical-shift based assignment, quality = 0.539, support = 0.02, residual support = 0.02: HG3 LYS+ 20 - QG2 VAL 125 21.30 +/- 8.09 100.000% *100.0000% (0.54 0.02 0.02) = 100.000% kept Distance limit 3.55 A violated in 20 structures by 17.76 A, eliminated. Peak unassigned. Peak 556 (0.87, 2.09, 20.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 557 (0.84, 4.27, 61.72 ppm): 32 chemical-shift based assignments, quality = 0.336, support = 4.27, residual support = 74.2: * O T QG1 VAL 94 - HA VAL 94 2.39 +/- 0.29 62.692% * 72.6453% (0.34 10.0 10.00 4.32 75.58) = 98.116% kept T QD2 LEU 17 - HA VAL 94 7.05 +/- 1.08 3.340% * 25.7715% (0.18 1.0 10.00 1.35 4.00) = 1.855% kept QD1 LEU 90 - HA VAL 94 7.99 +/- 2.08 3.331% * 0.0868% (0.41 1.0 1.00 0.02 0.02) = 0.006% T QG1 VAL 94 - HA THR 106 17.17 +/- 5.45 0.818% * 0.1758% (0.08 1.0 10.00 0.02 0.02) = 0.003% QG2 VAL 13 - HA VAL 94 12.25 +/- 2.28 0.656% * 0.1931% (0.90 1.0 1.00 0.02 0.02) = 0.003% QD1 ILE 29 - HA VAL 94 10.39 +/- 0.88 0.899% * 0.1252% (0.58 1.0 1.00 0.02 0.02) = 0.002% QG2 ILE 100 - HA PRO 59 8.73 +/- 2.35 3.700% * 0.0202% (0.09 1.0 1.00 0.02 0.43) = 0.002% QG2 ILE 100 - HA SER 49 12.40 +/- 2.73 6.387% * 0.0110% (0.05 1.0 1.00 0.02 0.47) = 0.002% QG1 VAL 13 - HA VAL 94 13.13 +/- 2.16 0.516% * 0.1252% (0.58 1.0 1.00 0.02 0.02) = 0.001% QD1 ILE 29 - HA SER 49 6.75 +/- 0.52 3.298% * 0.0173% (0.08 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 117 - HA VAL 94 23.33 +/- 9.28 0.309% * 0.1679% (0.78 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 117 - HA THR 106 18.75 +/- 6.65 1.045% * 0.0406% (0.19 1.0 1.00 0.02 0.02) = 0.001% QD1 ILE 29 - HA PRO 59 9.82 +/- 1.46 1.321% * 0.0318% (0.15 1.0 1.00 0.02 0.02) = 0.001% T QD2 LEU 17 - HA THR 106 15.31 +/- 3.64 0.446% * 0.0927% (0.04 1.0 10.00 0.02 0.02) = 0.001% QD1 ILE 29 - HA THR 106 12.78 +/- 3.28 1.299% * 0.0303% (0.14 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 117 - HA PRO 59 18.25 +/- 7.84 0.910% * 0.0426% (0.20 1.0 1.00 0.02 0.02) = 0.001% QG2 VAL 13 - HA THR 106 18.58 +/- 5.43 0.575% * 0.0467% (0.22 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 117 - HA SER 49 19.00 +/- 8.69 1.137% * 0.0233% (0.11 1.0 1.00 0.02 0.02) = 0.001% QG2 VAL 13 - HA SER 49 13.15 +/- 3.65 0.703% * 0.0268% (0.12 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 100 - HA VAL 94 15.91 +/- 1.24 0.234% * 0.0796% (0.37 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 13 - HA THR 106 19.35 +/- 5.38 0.459% * 0.0303% (0.14 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 100 - HA THR 106 11.61 +/- 2.02 0.706% * 0.0193% (0.09 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 13 - HA PRO 59 18.60 +/- 4.44 0.249% * 0.0490% (0.23 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 17 - HA SER 49 8.19 +/- 1.77 2.275% * 0.0053% (0.02 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 13 - HA SER 49 14.01 +/- 3.74 0.627% * 0.0173% (0.08 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 90 - HA THR 106 21.80 +/- 6.19 0.376% * 0.0210% (0.10 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 13 - HA PRO 59 19.45 +/- 4.67 0.221% * 0.0318% (0.15 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 17 - HA PRO 59 12.98 +/- 1.60 0.473% * 0.0097% (0.05 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 94 - HA SER 49 13.24 +/- 1.22 0.411% * 0.0101% (0.05 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 90 - HA SER 49 17.43 +/- 3.58 0.304% * 0.0120% (0.06 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 94 - HA PRO 59 17.64 +/- 1.70 0.178% * 0.0184% (0.09 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 90 - HA PRO 59 22.90 +/- 3.19 0.107% * 0.0220% (0.10 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 558 (0.70, 4.26, 61.76 ppm): 48 chemical-shift based assignments, quality = 0.496, support = 3.81, residual support = 69.3: * O T QG2 VAL 94 - HA VAL 94 2.82 +/- 0.42 27.420% * 61.3495% (0.51 10.0 10.00 3.97 75.58) = 89.058% kept QG2 ILE 48 - HA SER 49 3.72 +/- 0.48 14.066% * 4.8308% (0.17 1.0 1.00 4.65 53.31) = 3.597% kept QD1 ILE 19 - HA VAL 94 4.69 +/- 1.23 10.400% * 6.3096% (0.58 1.0 1.00 1.82 0.38) = 3.474% kept HG12 ILE 19 - HA VAL 94 5.86 +/- 1.49 6.063% * 4.0891% (0.48 1.0 1.00 1.43 0.38) = 1.312% kept T QG2 THR 96 - HA VAL 94 7.66 +/- 0.49 1.468% * 11.5757% (0.81 1.0 10.00 0.24 0.22) = 0.900% kept QG2 ILE 48 - HA PRO 59 7.15 +/- 2.32 5.908% * 2.2842% (0.17 1.0 1.00 2.19 0.89) = 0.714% kept QG1 VAL 65 - HA PRO 59 6.67 +/- 2.02 4.507% * 1.6360% (0.18 1.0 1.00 1.48 1.58) = 0.390% kept T QG1 VAL 65 - HA SER 49 8.39 +/- 1.67 1.382% * 5.0810% (0.18 1.0 10.00 0.46 0.02) = 0.372% kept QG2 ILE 101 - HA THR 106 7.06 +/- 2.59 9.115% * 0.1476% (0.25 1.0 1.00 0.10 0.02) = 0.071% T QG2 ILE 101 - HA PRO 59 9.93 +/- 4.01 4.677% * 0.2218% (0.18 1.0 10.00 0.02 2.33) = 0.055% T QG2 VAL 94 - HA THR 106 17.68 +/- 5.66 1.388% * 0.1800% (0.15 1.0 10.00 0.02 0.02) = 0.013% T QG2 ILE 68 - HA PRO 59 14.49 +/- 3.01 1.603% * 0.1345% (0.11 1.0 10.00 0.02 0.02) = 0.011% T QG2 THR 96 - HA THR 106 15.47 +/- 4.56 0.464% * 0.2864% (0.24 1.0 10.00 0.02 0.02) = 0.007% T QG2 ILE 101 - HA SER 49 13.51 +/- 2.08 0.383% * 0.2205% (0.18 1.0 10.00 0.02 0.02) = 0.004% QG2 ILE 101 - HA VAL 94 14.76 +/- 2.49 0.589% * 0.1011% (0.84 1.0 1.00 0.02 0.02) = 0.003% T QG1 VAL 40 - HA VAL 94 13.03 +/- 1.43 0.288% * 0.1771% (0.15 1.0 10.00 0.02 0.02) = 0.003% T QG2 THR 96 - HA PRO 59 17.44 +/- 2.28 0.162% * 0.2140% (0.18 1.0 10.00 0.02 0.02) = 0.002% T QG2 THR 96 - HA SER 49 16.44 +/- 0.83 0.138% * 0.2128% (0.18 1.0 10.00 0.02 0.02) = 0.002% T QG2 ILE 68 - HA SER 49 16.76 +/- 1.13 0.138% * 0.1338% (0.11 1.0 10.00 0.02 0.02) = 0.001% T QG2 VAL 94 - HA PRO 59 18.66 +/- 2.37 0.132% * 0.1345% (0.11 1.0 10.00 0.02 0.02) = 0.001% QG1 VAL 65 - HA VAL 94 15.71 +/- 1.47 0.172% * 0.1009% (0.84 1.0 1.00 0.02 0.02) = 0.001% HG LEU 74 - HA VAL 94 13.40 +/- 1.98 0.297% * 0.0532% (0.44 1.0 1.00 0.02 0.02) = 0.001% QG2 ILE 68 - HA VAL 94 14.13 +/- 1.23 0.248% * 0.0613% (0.51 1.0 1.00 0.02 0.02) = 0.001% QG2 ILE 48 - HA VAL 94 15.94 +/- 1.31 0.156% * 0.0953% (0.79 1.0 1.00 0.02 0.02) = 0.001% T QG1 VAL 40 - HA PRO 59 14.79 +/- 2.00 0.320% * 0.0388% (0.03 1.0 10.00 0.02 0.02) = 0.001% QG1 VAL 65 - HA THR 106 13.94 +/- 3.26 0.313% * 0.0296% (0.25 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 68 - HA THR 106 14.44 +/- 3.79 0.435% * 0.0180% (0.15 1.0 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HA SER 49 11.02 +/- 0.91 0.498% * 0.0151% (0.13 1.0 1.00 0.02 0.02) = 0.000% QD1 ILE 68 - HA PRO 59 12.06 +/- 2.77 2.075% * 0.0034% (0.03 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 48 - HA THR 106 16.09 +/- 3.05 0.252% * 0.0280% (0.23 1.0 1.00 0.02 0.02) = 0.000% T QG1 VAL 40 - HA THR 106 18.95 +/- 2.40 0.098% * 0.0520% (0.04 1.0 10.00 0.02 0.02) = 0.000% HG12 ILE 19 - HA SER 49 12.22 +/- 1.55 0.401% * 0.0125% (0.10 1.0 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HA THR 106 18.33 +/- 4.09 0.212% * 0.0204% (0.17 1.0 1.00 0.02 0.02) = 0.000% QD1 ILE 68 - HA VAL 94 14.13 +/- 1.27 0.258% * 0.0156% (0.13 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 94 - HA SER 49 14.63 +/- 1.15 0.212% * 0.0134% (0.11 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 62 - HA SER 49 9.49 +/- 0.98 0.786% * 0.0034% (0.03 1.0 1.00 0.02 0.18) = 0.000% HG LEU 74 - HA PRO 59 16.78 +/- 2.99 0.223% * 0.0117% (0.10 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 62 - HA PRO 59 9.76 +/- 0.79 0.731% * 0.0034% (0.03 1.0 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HA PRO 59 16.27 +/- 1.33 0.164% * 0.0152% (0.13 1.0 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HA THR 106 20.79 +/- 4.78 0.141% * 0.0168% (0.14 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 62 - HA VAL 94 17.46 +/- 2.94 0.151% * 0.0156% (0.13 1.0 1.00 0.02 0.02) = 0.000% QD1 ILE 68 - HA THR 106 12.99 +/- 3.42 0.509% * 0.0046% (0.04 1.0 1.00 0.02 0.02) = 0.000% HG LEU 74 - HA SER 49 15.74 +/- 1.68 0.168% * 0.0116% (0.10 1.0 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HA PRO 59 18.45 +/- 1.73 0.115% * 0.0126% (0.10 1.0 1.00 0.02 0.02) = 0.000% HG LEU 74 - HA THR 106 20.26 +/- 3.21 0.085% * 0.0156% (0.13 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 40 - HA SER 49 13.44 +/- 0.74 0.263% * 0.0039% (0.03 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 62 - HA THR 106 16.87 +/- 3.22 0.182% * 0.0046% (0.04 1.0 1.00 0.02 0.02) = 0.000% QD1 ILE 68 - HA SER 49 14.61 +/- 1.33 0.242% * 0.0034% (0.03 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 559 (0.60, 0.86, 20.27 ppm): 3 chemical-shift based assignments, quality = 0.224, support = 0.02, residual support = 0.02: QG2 VAL 122 - QG2 VAL 125 6.50 +/- 1.28 72.047% * 32.2565% (0.22 0.02 0.02) = 72.961% kept QD1 LEU 23 - QG2 VAL 125 16.63 +/- 5.86 9.920% * 44.4213% (0.30 0.02 0.02) = 13.835% kept QG2 ILE 48 - QG2 VAL 125 17.69 +/- 6.36 18.033% * 23.3222% (0.16 0.02 0.02) = 13.204% kept Distance limit 3.31 A violated in 16 structures by 2.90 A, eliminated. Peak unassigned. Peak 560 (0.24, 0.88, 20.23 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 561 (8.99, 1.14, 19.88 ppm): 2 chemical-shift based assignments, quality = 0.162, support = 4.3, residual support = 5.83: * HN ILE 19 - QB ALA 33 6.04 +/- 0.95 85.196% * 99.8176% (0.16 4.30 5.83) = 99.968% kept HN MET 97 - QB ALA 33 11.42 +/- 0.99 14.804% * 0.1824% (0.06 0.02 0.02) = 0.032% Distance limit 4.16 A violated in 13 structures by 1.92 A, kept. Peak 562 (8.78, 1.15, 19.89 ppm): 4 chemical-shift based assignments, quality = 0.205, support = 3.47, residual support = 13.1: * HN PHE 34 - QB ALA 33 3.20 +/- 0.16 89.499% * 98.0817% (0.21 3.47 13.13) = 99.905% kept HN THR 95 - QB ALA 33 7.43 +/- 1.12 9.223% * 0.8267% (0.30 0.02 0.02) = 0.087% HN SER 69 - QB ALA 33 16.98 +/- 1.41 0.633% * 0.6998% (0.25 0.02 0.02) = 0.005% HN VAL 62 - QB ALA 33 17.23 +/- 1.65 0.645% * 0.3918% (0.14 0.02 0.02) = 0.003% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 563 (8.20, 1.14, 19.89 ppm): 7 chemical-shift based assignments, quality = 0.25, support = 3.82, residual support = 13.4: * O HN ALA 33 - QB ALA 33 2.25 +/- 0.14 68.214% * 97.4207% (0.25 10.0 3.83 13.50) = 99.223% kept HN GLN 16 - QB ALA 33 6.39 +/- 2.40 23.512% * 2.1849% (0.04 1.0 2.65 3.99) = 0.767% kept HN VAL 94 - QB ALA 33 7.92 +/- 2.09 4.087% * 0.0787% (0.20 1.0 0.02 0.02) = 0.005% HN ALA 11 - QB ALA 33 10.04 +/- 3.16 2.762% * 0.1016% (0.26 1.0 0.02 0.02) = 0.004% HN GLU- 45 - QB ALA 33 13.00 +/- 1.01 0.410% * 0.1091% (0.28 1.0 0.02 0.02) = 0.001% HN SER 49 - QB ALA 33 11.81 +/- 1.85 0.898% * 0.0213% (0.05 1.0 0.02 0.02) = 0.000% HN VAL 105 - QB ALA 33 22.05 +/- 3.94 0.117% * 0.0836% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 564 (4.95, 1.14, 19.89 ppm): 4 chemical-shift based assignments, quality = 0.214, support = 2.63, residual support = 13.5: * O HA ALA 33 - QB ALA 33 2.12 +/- 0.01 99.026% * 99.6640% (0.21 10.0 2.63 13.50) = 99.999% kept HA HIS+ 98 - QB ALA 33 14.59 +/- 1.00 0.322% * 0.1451% (0.31 1.0 0.02 0.02) = 0.000% HA MET 97 - QB ALA 33 12.90 +/- 0.87 0.464% * 0.0650% (0.14 1.0 0.02 0.02) = 0.000% HA ILE 101 - QB ALA 33 17.91 +/- 1.76 0.187% * 0.1259% (0.27 1.0 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 565 (4.49, 1.15, 19.90 ppm): 8 chemical-shift based assignments, quality = 0.302, support = 2.64, residual support = 22.1: * HA LYS+ 32 - QB ALA 33 3.86 +/- 0.05 88.725% * 96.2873% (0.30 2.64 22.08) = 99.928% kept HA CYS 123 - QB ALA 33 23.03 +/- 9.65 3.066% * 0.7496% (0.31 0.02 0.02) = 0.027% HB THR 79 - QB ALA 33 12.24 +/- 1.98 3.498% * 0.4925% (0.20 0.02 0.02) = 0.020% HA SER 77 - QB ALA 33 18.03 +/- 1.46 0.928% * 0.7496% (0.31 0.02 0.02) = 0.008% HA LYS+ 55 - QB ALA 33 16.60 +/- 3.14 1.668% * 0.2770% (0.11 0.02 0.02) = 0.005% HA ILE 100 - QB ALA 33 18.16 +/- 1.12 0.887% * 0.4272% (0.18 0.02 0.02) = 0.004% HA MET 126 - QB ALA 33 26.71 +/- 9.10 0.603% * 0.5896% (0.24 0.02 0.02) = 0.004% HA GLN 102 - QB ALA 33 21.04 +/- 2.01 0.623% * 0.4272% (0.18 0.02 0.02) = 0.003% Distance limit 3.89 A violated in 0 structures by 0.01 A, kept. Peak 566 (4.32, 1.38, 19.93 ppm): 18 chemical-shift based assignments, quality = 0.581, support = 1.7, residual support = 9.56: * O T HA ALA 93 - QB ALA 93 2.13 +/- 0.01 59.568% * 96.7416% (0.58 10.0 10.00 1.70 9.55) = 99.815% kept HA ASP- 36 - QB ALA 37 4.85 +/- 0.26 5.319% * 1.2509% (0.08 1.0 1.00 1.92 25.94) = 0.115% kept T HA ILE 29 - QB ALA 93 12.20 +/- 2.51 1.958% * 0.8950% (0.54 1.0 10.00 0.02 0.02) = 0.030% HA ASP- 36 - QB ALA 93 9.92 +/- 4.33 16.767% * 0.0435% (0.26 1.0 1.00 0.02 0.02) = 0.013% T HA ALA 93 - QB ALA 37 14.20 +/- 4.12 2.274% * 0.2903% (0.17 1.0 10.00 0.02 0.02) = 0.011% T HA ALA 93 - QB ALA 11 10.79 +/- 3.40 1.401% * 0.3592% (0.22 1.0 10.00 0.02 0.02) = 0.009% HA ILE 29 - QB ALA 11 8.54 +/- 3.26 7.526% * 0.0332% (0.20 1.0 1.00 0.02 0.02) = 0.004% HA THR 106 - QB ALA 93 20.55 +/- 6.17 1.827% * 0.0216% (0.13 1.0 1.00 0.02 0.02) = 0.001% T HA ILE 29 - QB ALA 37 16.55 +/- 0.60 0.129% * 0.2686% (0.16 1.0 10.00 0.02 0.02) = 0.001% HA THR 106 - QB ALA 11 18.09 +/- 6.74 1.195% * 0.0080% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA CYS 121 - QB ALA 93 22.34 +/-10.27 0.231% * 0.0242% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 36 - QB ALA 11 15.84 +/- 2.80 0.227% * 0.0161% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB3 CYS 121 - QB ALA 93 22.16 +/-10.30 0.238% * 0.0150% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB3 CYS 121 - QB ALA 11 21.31 +/- 8.74 0.574% * 0.0056% (0.03 1.0 1.00 0.02 0.02) = 0.000% HA CYS 121 - QB ALA 11 21.33 +/- 8.49 0.320% * 0.0090% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA CYS 121 - QB ALA 37 24.18 +/- 9.38 0.216% * 0.0073% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB3 CYS 121 - QB ALA 37 23.94 +/- 9.28 0.186% * 0.0045% (0.03 1.0 1.00 0.02 0.02) = 0.000% HA THR 106 - QB ALA 37 25.02 +/- 3.58 0.044% * 0.0065% (0.04 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 567 (3.86, 3.85, 61.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 568 (3.53, 3.52, 61.26 ppm): 1 diagonal assignment: * HA LYS+ 44 - HA LYS+ 44 (0.95) kept Peak 569 (2.14, 3.52, 61.29 ppm): 10 chemical-shift based assignments, quality = 0.771, support = 3.97, residual support = 33.1: * T HB VAL 47 - HA LYS+ 44 3.62 +/- 0.56 65.913% * 85.7172% (0.78 10.00 4.00 33.49) = 95.662% kept HG2 GLU- 45 - HA LYS+ 44 5.70 +/- 0.81 22.815% * 10.7578% (0.57 1.00 3.46 24.69) = 4.156% kept T HB3 GLU- 75 - HA LYS+ 44 11.95 +/- 1.92 3.382% * 2.9114% (0.66 10.00 0.08 0.02) = 0.167% kept T HB2 GLU- 56 - HA LYS+ 44 14.16 +/- 2.98 1.998% * 0.2285% (0.21 10.00 0.02 0.02) = 0.008% HB3 LYS+ 78 - HA LYS+ 44 13.50 +/- 1.42 1.625% * 0.0971% (0.88 1.00 0.02 0.02) = 0.003% HB2 ASP- 28 - HA LYS+ 44 14.85 +/- 1.31 1.167% * 0.0920% (0.84 1.00 0.02 0.02) = 0.002% HG2 PRO 112 - HA LYS+ 44 17.00 +/- 4.62 0.984% * 0.0950% (0.86 1.00 0.02 0.02) = 0.002% HG2 PRO 104 - HA LYS+ 44 18.49 +/- 3.96 0.906% * 0.0385% (0.35 1.00 0.02 0.02) = 0.001% HB VAL 105 - HA LYS+ 44 19.27 +/- 3.12 0.769% * 0.0422% (0.38 1.00 0.02 0.02) = 0.001% HB VAL 87 - HA LYS+ 44 20.84 +/- 2.30 0.440% * 0.0203% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.03 A, kept. Peak 570 (1.89, 1.15, 19.91 ppm): 12 chemical-shift based assignments, quality = 0.359, support = 5.0, residual support = 21.3: * HG2 GLU- 18 - QB ALA 33 3.38 +/- 0.52 54.634% * 77.1771% (0.36 5.30 22.75) = 92.166% kept HB3 GLN 16 - QB ALA 33 7.89 +/- 2.50 16.768% * 21.1608% (0.36 1.45 3.99) = 7.756% kept HB3 ARG+ 84 - QB ALA 33 8.55 +/- 3.14 14.712% * 0.1013% (0.13 0.02 0.02) = 0.033% HB2 PRO 112 - QB ALA 33 18.43 +/- 7.65 2.738% * 0.2433% (0.30 0.02 0.02) = 0.015% HG2 PRO 112 - QB ALA 33 18.13 +/- 7.50 5.135% * 0.0770% (0.10 0.02 0.02) = 0.009% HG3 LYS+ 120 - QB ALA 33 22.01 +/-10.03 2.174% * 0.1801% (0.22 0.02 0.02) = 0.009% HB3 CYS 123 - QB ALA 33 22.71 +/- 9.61 0.740% * 0.2911% (0.36 0.02 0.02) = 0.005% HD3 PRO 52 - QB ALA 33 12.29 +/- 1.84 1.388% * 0.1115% (0.14 0.02 0.02) = 0.003% HB3 ARG+ 53 - QB ALA 33 16.68 +/- 2.28 0.521% * 0.2664% (0.33 0.02 0.02) = 0.003% HB3 GLN 102 - QB ALA 33 20.91 +/- 2.17 0.273% * 0.1921% (0.24 0.02 0.02) = 0.001% HB2 LEU 23 - QB ALA 33 15.07 +/- 1.25 0.652% * 0.0661% (0.08 0.02 0.02) = 0.001% HD3 LYS+ 63 - QB ALA 33 21.17 +/- 2.71 0.267% * 0.1332% (0.16 0.02 0.02) = 0.001% Distance limit 3.46 A violated in 0 structures by 0.17 A, kept. Peak 571 (1.68, 1.41, 19.78 ppm): 9 chemical-shift based assignments, quality = 0.62, support = 0.02, residual support = 0.0415: HG13 ILE 19 - QB ALA 93 8.98 +/- 1.72 19.701% * 9.7682% (0.86 1.00 0.02 0.02) = 26.347% kept T HB ILE 100 - QB ALA 93 18.47 +/- 2.09 2.696% * 44.6785% (0.39 10.00 0.02 0.02) = 16.494% kept HB3 LYS+ 81 - QB ALA 93 10.88 +/- 2.99 14.301% * 7.9798% (0.70 1.00 0.02 0.02) = 15.624% kept HB3 MET 97 - QB ALA 93 9.84 +/- 1.22 18.934% * 5.6420% (0.50 1.00 0.02 0.02) = 14.625% kept HG3 ARG+ 84 - QB ALA 93 8.18 +/- 1.82 27.049% * 2.4849% (0.22 1.00 0.02 0.25) = 9.202% kept HB3 MET 126 - QB ALA 93 26.40 +/-10.97 6.762% * 6.4467% (0.57 1.00 0.02 0.02) = 5.968% kept HG2 PRO 52 - QB ALA 93 16.33 +/- 2.42 4.667% * 8.9374% (0.79 1.00 0.02 0.02) = 5.710% kept HD3 LYS+ 55 - QB ALA 93 17.80 +/- 2.93 3.391% * 9.9655% (0.88 1.00 0.02 0.02) = 4.627% kept HB3 LYS+ 66 - QB ALA 93 18.30 +/- 2.23 2.499% * 4.0969% (0.36 1.00 0.02 0.02) = 1.402% kept Distance limit 3.46 A violated in 18 structures by 3.30 A, eliminated. Peak unassigned. Peak 572 (1.76, 1.15, 20.01 ppm): 11 chemical-shift based assignments, quality = 0.501, support = 3.74, residual support = 18.8: HB3 GLU- 18 - QB ALA 33 4.07 +/- 0.68 43.477% * 62.4597% (0.51 4.08 22.75) = 81.474% kept HB2 LEU 17 - QB ALA 33 6.75 +/- 1.67 17.530% * 34.2583% (0.48 2.34 1.27) = 18.018% kept HG2 PRO 31 - QB ALA 33 8.27 +/- 0.42 5.691% * 1.5471% (0.22 0.24 0.02) = 0.264% kept HB2 ARG+ 84 - QB ALA 33 8.12 +/- 3.11 12.263% * 0.2779% (0.46 0.02 0.02) = 0.102% kept HG2 ARG+ 84 - QB ALA 33 9.36 +/- 2.86 8.104% * 0.2925% (0.48 0.02 0.02) = 0.071% HB2 LYS+ 117 - QB ALA 33 19.75 +/- 8.90 7.222% * 0.1863% (0.31 0.02 0.02) = 0.040% HD3 PRO 59 - QB ALA 33 17.39 +/- 2.48 0.889% * 0.3433% (0.57 0.02 0.02) = 0.009% HB ILE 48 - QB ALA 33 13.78 +/- 1.72 2.027% * 0.1181% (0.20 0.02 0.02) = 0.007% HB3 LEU 23 - QB ALA 33 14.94 +/- 1.22 1.078% * 0.1716% (0.28 0.02 0.02) = 0.006% HG3 ARG+ 53 - QB ALA 33 17.24 +/- 2.79 0.918% * 0.2014% (0.33 0.02 0.02) = 0.006% HG3 LYS+ 63 - QB ALA 33 19.94 +/- 2.60 0.802% * 0.1437% (0.24 0.02 0.02) = 0.003% Distance limit 3.83 A violated in 0 structures by 0.25 A, kept. Peak 573 (1.62, 4.25, 61.41 ppm): 20 chemical-shift based assignments, quality = 0.618, support = 0.02, residual support = 0.42: HG12 ILE 101 - HA PRO 59 12.19 +/- 3.60 9.186% * 8.2718% (0.89 1.00 0.02 2.33) = 17.322% kept HG LEU 23 - HA PRO 59 11.48 +/- 2.47 8.804% * 8.0541% (0.86 1.00 0.02 0.02) = 16.166% kept HB VAL 122 - HA PRO 59 20.16 +/- 8.74 6.090% * 8.3271% (0.89 1.00 0.02 0.02) = 11.561% kept T HG12 ILE 101 - HA VAL 94 16.74 +/- 2.78 2.297% * 17.4048% (0.19 10.00 0.02 0.02) = 9.113% kept HG2 LYS+ 110 - HA PRO 59 16.39 +/- 5.86 7.225% * 5.0619% (0.54 1.00 0.02 0.02) = 8.338% kept HB3 PRO 52 - HA PRO 59 11.27 +/- 1.28 7.535% * 3.7416% (0.40 1.00 0.02 0.02) = 6.427% kept HB ILE 68 - HA PRO 59 16.42 +/- 3.29 3.362% * 8.3271% (0.89 1.00 0.02 0.02) = 6.383% kept HG LEU 43 - HA VAL 94 10.18 +/- 1.63 10.317% * 1.7521% (0.19 1.00 0.02 0.02) = 4.121% kept HG LEU 43 - HA PRO 59 16.93 +/- 2.05 1.882% * 8.3271% (0.89 1.00 0.02 0.02) = 3.573% kept T HB3 PRO 52 - HA VAL 94 17.73 +/- 1.49 1.766% * 7.8728% (0.08 10.00 0.02 0.02) = 3.169% kept HG2 ARG+ 22 - HA PRO 59 15.47 +/- 2.72 3.061% * 3.4310% (0.37 1.00 0.02 0.02) = 2.395% kept HB VAL 122 - HA VAL 94 24.39 +/-10.49 5.207% * 1.7521% (0.19 1.00 0.02 0.02) = 2.080% kept HG LEU 23 - HA VAL 94 13.95 +/- 1.13 3.776% * 1.6947% (0.18 1.00 0.02 0.02) = 1.459% kept HD3 LYS+ 32 - HA PRO 59 17.48 +/- 3.43 2.480% * 2.5759% (0.28 1.00 0.02 0.02) = 1.457% kept HD3 LYS+ 32 - HA VAL 94 10.24 +/- 2.28 11.060% * 0.5420% (0.06 1.00 0.02 0.02) = 1.367% kept HG2 LYS+ 110 - HA VAL 94 22.51 +/- 8.24 5.616% * 1.0651% (0.11 1.00 0.02 0.02) = 1.364% kept HG3 LYS+ 78 - HA PRO 59 25.17 +/- 3.26 0.576% * 7.7040% (0.83 1.00 0.02 0.02) = 1.011% kept HB ILE 68 - HA VAL 94 15.22 +/- 1.21 2.529% * 1.7521% (0.19 1.00 0.02 0.02) = 1.010% kept HG3 LYS+ 78 - HA VAL 94 15.82 +/- 1.67 2.411% * 1.6210% (0.17 1.00 0.02 0.02) = 0.891% kept HG2 ARG+ 22 - HA VAL 94 13.30 +/- 2.37 4.820% * 0.7219% (0.08 1.00 0.02 0.02) = 0.793% kept Distance limit 3.82 A violated in 18 structures by 2.87 A, eliminated. Peak unassigned. Peak 574 (1.41, 4.32, 61.41 ppm): 14 chemical-shift based assignments, quality = 0.245, support = 0.02, residual support = 1.73: HD3 LYS+ 20 - HA ILE 29 7.26 +/- 2.02 24.853% * 6.0713% (0.20 0.02 1.10) = 22.215% kept QB ALA 93 - HA ILE 29 12.20 +/- 2.51 7.988% * 10.0098% (0.33 0.02 0.02) = 11.772% kept HG3 LYS+ 55 - HA ILE 29 10.01 +/- 2.39 13.741% * 5.6169% (0.18 0.02 0.02) = 11.364% kept HG3 ARG+ 22 - HA ILE 29 9.76 +/- 1.58 13.287% * 5.6169% (0.18 0.02 13.37) = 10.989% kept HG13 ILE 100 - HA ILE 29 13.56 +/- 2.39 6.338% * 10.0098% (0.33 0.02 0.02) = 9.340% kept HG LEU 67 - HA ILE 29 12.43 +/- 1.59 4.952% * 10.3491% (0.34 0.02 0.02) = 7.546% kept QB ALA 91 - HA ILE 29 13.44 +/- 2.58 5.749% * 8.3795% (0.27 0.02 0.02) = 7.093% kept QG2 THR 38 - HA ILE 29 11.17 +/- 0.48 6.112% * 7.4650% (0.24 0.02 0.02) = 6.718% kept QB ALA 37 - HA ILE 29 16.55 +/- 0.60 1.887% * 11.4375% (0.37 0.02 0.02) = 3.177% kept HD3 LYS+ 44 - HA ILE 29 16.57 +/- 0.81 1.907% * 9.6387% (0.31 0.02 0.02) = 2.706% kept HD3 LYS+ 113 - HA ILE 29 18.43 +/- 5.28 2.747% * 6.0713% (0.20 0.02 0.02) = 2.456% kept HG3 LYS+ 113 - HA ILE 29 17.69 +/- 5.43 2.899% * 4.7441% (0.15 0.02 0.02) = 2.025% kept HG LEU 90 - HA ILE 29 15.36 +/- 3.45 4.409% * 2.5691% (0.08 0.02 0.02) = 1.668% kept HG13 ILE 68 - HA ILE 29 14.36 +/- 1.60 3.130% * 2.0209% (0.07 0.02 0.02) = 0.931% kept Distance limit 3.62 A violated in 15 structures by 2.24 A, eliminated. Peak unassigned. Peak 575 (1.32, 1.16, 19.85 ppm): 4 chemical-shift based assignments, quality = 0.18, support = 0.02, residual support = 0.02: QG2 THR 46 - QB ALA 33 7.22 +/- 0.90 74.851% * 37.3789% (0.19 0.02 0.02) = 84.995% kept HB2 ARG+ 22 - QB ALA 33 15.29 +/- 1.00 8.434% * 32.4956% (0.17 0.02 0.02) = 8.326% kept HB2 LYS+ 55 - QB ALA 33 15.83 +/- 2.74 11.793% * 10.4158% (0.05 0.02 0.02) = 3.732% kept QB ALA 103 - QB ALA 33 19.01 +/- 2.38 4.922% * 19.7096% (0.10 0.02 0.02) = 2.947% kept Distance limit 3.14 A violated in 20 structures by 4.02 A, eliminated. Peak unassigned. Peak 576 (1.23, 1.23, 19.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 577 (1.15, 1.14, 19.89 ppm): 1 diagonal assignment: * QB ALA 33 - QB ALA 33 (0.31) kept Peak 578 (1.03, 1.02, 20.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 579 (0.86, 1.15, 19.88 ppm): 6 chemical-shift based assignments, quality = 0.125, support = 0.202, residual support = 0.121: QG1 VAL 80 - QB ALA 33 7.48 +/- 1.18 26.434% * 51.9838% (0.06 0.30 0.18) = 63.981% kept QD1 LEU 90 - QB ALA 33 6.94 +/- 3.16 35.080% * 15.3264% (0.28 0.02 0.02) = 25.034% kept QG2 VAL 13 - QB ALA 33 8.94 +/- 2.49 23.474% * 6.3009% (0.11 0.02 0.02) = 6.887% kept QG2 ILE 100 - QB ALA 33 15.46 +/- 1.30 2.503% * 15.2923% (0.28 0.02 0.02) = 1.782% kept HG2 LYS+ 117 - QB ALA 33 19.86 +/- 9.08 10.163% * 3.0331% (0.06 0.02 0.02) = 1.435% kept QG2 VAL 125 - QB ALA 33 20.38 +/- 7.38 2.346% * 8.0635% (0.15 0.02 0.02) = 0.881% kept Distance limit 3.47 A violated in 12 structures by 1.77 A, kept. Not enough support, support cutoff is 0.27 Peak unassigned. Peak 581 (0.75, 3.52, 61.28 ppm): 6 chemical-shift based assignments, quality = 0.642, support = 4.11, residual support = 65.9: * O HG3 LYS+ 44 - HA LYS+ 44 2.86 +/- 0.44 51.905% * 91.4619% (0.64 10.0 4.14 66.66) = 98.906% kept QG2 ILE 48 - HA LYS+ 44 6.88 +/- 0.57 4.095% * 6.7650% (0.39 1.0 2.45 0.02) = 0.577% kept HG3 LYS+ 66 - HA LYS+ 44 6.21 +/- 1.82 14.307% * 1.6318% (0.64 1.0 0.36 0.02) = 0.486% kept QG2 VAL 65 - HA LYS+ 44 5.67 +/- 1.44 16.384% * 0.0547% (0.39 1.0 0.02 0.02) = 0.019% QG1 VAL 40 - HA LYS+ 44 5.72 +/- 0.86 9.705% * 0.0411% (0.29 1.0 0.02 3.35) = 0.008% QD1 ILE 68 - HA LYS+ 44 8.18 +/- 1.31 3.604% * 0.0454% (0.32 1.0 0.02 0.02) = 0.003% Distance limit 3.55 A violated in 0 structures by 0.01 A, kept. Peak 582 (0.74, 1.15, 20.06 ppm): 8 chemical-shift based assignments, quality = 0.538, support = 0.02, residual support = 0.02: QG1 VAL 40 - QB ALA 33 12.51 +/- 0.61 16.673% * 13.0786% (0.51 0.02 0.02) = 18.245% kept HG3 LYS+ 44 - QB ALA 33 14.10 +/- 0.72 11.425% * 18.6628% (0.73 0.02 0.02) = 17.840% kept QG2 VAL 65 - QB ALA 33 13.89 +/- 1.63 12.492% * 15.2459% (0.60 0.02 0.02) = 15.935% kept QG2 ILE 48 - QB ALA 33 12.45 +/- 1.73 18.212% * 10.0027% (0.39 0.02 0.02) = 15.242% kept QD1 ILE 68 - QB ALA 33 14.81 +/- 1.18 10.220% * 13.8258% (0.54 0.02 0.02) = 11.822% kept HG3 LYS+ 66 - QB ALA 33 17.64 +/- 1.82 6.492% * 18.6628% (0.73 0.02 0.02) = 10.136% kept HG LEU 74 - QB ALA 33 13.87 +/- 1.56 12.971% * 5.2938% (0.21 0.02 0.02) = 5.745% kept QG2 ILE 101 - QB ALA 33 14.95 +/- 2.14 11.515% * 5.2276% (0.20 0.02 0.02) = 5.036% kept Distance limit 3.80 A violated in 20 structures by 5.69 A, eliminated. Peak unassigned. Peak 584 (0.70, 0.70, 19.86 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 585 (8.34, 4.13, 61.06 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 586 (8.24, 1.35, 19.51 ppm): 10 chemical-shift based assignments, quality = 0.318, support = 1.94, residual support = 6.68: O HN ALA 11 - QB ALA 11 2.70 +/- 0.31 43.981% * 61.8135% (0.10 10.0 2.04 8.54) = 60.815% kept * HN GLU- 12 - QB ALA 11 2.61 +/- 0.74 48.684% * 35.9492% (0.66 1.0 1.79 3.79) = 39.151% kept HN ASP- 115 - QB ALA 11 19.39 +/- 7.81 1.786% * 0.2592% (0.42 1.0 0.02 0.02) = 0.010% HN VAL 94 - QB ALA 11 10.15 +/- 3.29 3.064% * 0.1114% (0.18 1.0 0.02 0.02) = 0.008% HN THR 106 - QB ALA 11 18.93 +/- 6.43 0.819% * 0.2909% (0.48 1.0 0.02 0.02) = 0.005% HN LYS+ 81 - QB ALA 11 17.33 +/- 2.54 0.309% * 0.3927% (0.64 1.0 0.02 0.02) = 0.003% HN SER 49 - QB ALA 11 14.60 +/- 3.05 0.329% * 0.3208% (0.53 1.0 0.02 0.02) = 0.002% HN GLY 58 - QB ALA 11 16.40 +/- 3.48 0.237% * 0.3698% (0.61 1.0 0.02 0.02) = 0.002% HN LEU 67 - QB ALA 11 18.09 +/- 3.31 0.203% * 0.3927% (0.64 1.0 0.02 0.02) = 0.002% HN VAL 105 - QB ALA 11 19.26 +/- 5.81 0.589% * 0.0999% (0.16 1.0 0.02 0.02) = 0.001% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 587 (4.26, 1.35, 19.48 ppm): 21 chemical-shift based assignments, quality = 0.541, support = 1.94, residual support = 8.52: * O HA ALA 11 - QB ALA 11 2.14 +/- 0.01 76.507% * 93.2339% (0.54 10.0 1.93 8.54) = 99.065% kept HA GLU- 10 - QB ALA 11 3.98 +/- 0.12 11.972% * 5.5734% (0.25 1.0 2.52 6.03) = 0.927% kept HA VAL 94 - QB ALA 11 9.84 +/- 2.65 1.939% * 0.0609% (0.34 1.0 0.02 0.02) = 0.002% HA GLU- 107 - QB ALA 11 17.32 +/- 7.05 0.761% * 0.1038% (0.59 1.0 0.02 0.02) = 0.001% HA LEU 90 - QB ALA 11 9.64 +/- 3.74 2.320% * 0.0332% (0.19 1.0 0.02 0.02) = 0.001% HA PRO 52 - QB ALA 11 12.39 +/- 3.54 0.941% * 0.0652% (0.37 1.0 0.02 0.02) = 0.001% HA SER 85 - QB ALA 11 12.26 +/- 3.27 0.926% * 0.0652% (0.37 1.0 0.02 0.02) = 0.001% HA LYS+ 108 - QB ALA 11 16.73 +/- 6.87 0.738% * 0.0442% (0.25 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - QB ALA 11 13.10 +/- 2.45 0.501% * 0.0652% (0.37 1.0 0.02 0.02) = 0.000% HA ASN 119 - QB ALA 11 21.38 +/- 8.00 0.224% * 0.1038% (0.59 1.0 0.02 0.02) = 0.000% HA GLU- 56 - QB ALA 11 16.42 +/- 3.34 0.251% * 0.0898% (0.51 1.0 0.02 0.02) = 0.000% HA VAL 122 - QB ALA 11 20.56 +/- 8.25 0.404% * 0.0404% (0.23 1.0 0.02 0.02) = 0.000% HA GLU- 54 - QB ALA 11 15.05 +/- 3.44 0.358% * 0.0442% (0.25 1.0 0.02 0.02) = 0.000% HB3 CYS 121 - QB ALA 11 21.31 +/- 8.74 0.727% * 0.0188% (0.11 1.0 0.02 0.02) = 0.000% HB3 SER 49 - QB ALA 11 13.76 +/- 3.58 0.473% * 0.0285% (0.16 1.0 0.02 0.02) = 0.000% HA GLU- 64 - QB ALA 11 20.98 +/- 3.70 0.106% * 0.1017% (0.57 1.0 0.02 0.02) = 0.000% HA PRO 59 - QB ALA 11 19.30 +/- 3.42 0.145% * 0.0739% (0.42 1.0 0.02 0.02) = 0.000% HA GLU- 75 - QB ALA 11 21.82 +/- 2.83 0.086% * 0.1038% (0.59 1.0 0.02 0.02) = 0.000% HA ASN 76 - QB ALA 11 21.66 +/- 2.82 0.086% * 0.1017% (0.57 1.0 0.02 0.02) = 0.000% HA SER 49 - QB ALA 11 14.37 +/- 3.04 0.374% * 0.0213% (0.12 1.0 0.02 0.02) = 0.000% HA ALA 42 - QB ALA 11 17.91 +/- 2.72 0.162% * 0.0268% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 588 (4.13, 4.13, 60.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 608 (1.38, 4.28, 61.15 ppm): 11 chemical-shift based assignments, quality = 0.0553, support = 0.02, residual support = 0.0673: HG13 ILE 68 - HA PRO 59 14.82 +/- 3.49 12.917% * 14.1156% (0.07 0.02 0.02) = 24.098% kept QG2 THR 39 - HA PRO 59 18.66 +/- 1.67 5.985% * 15.6001% (0.08 0.02 0.02) = 12.341% kept HG13 ILE 100 - HA PRO 59 10.92 +/- 3.23 28.221% * 3.1148% (0.02 0.02 0.43) = 11.618% kept HB3 LEU 17 - HA PRO 59 16.67 +/- 1.81 10.335% * 8.2809% (0.04 0.02 0.02) = 11.311% kept QB ALA 11 - HA PRO 59 19.30 +/- 3.42 6.925% * 12.0285% (0.06 0.02 0.02) = 11.009% kept HB3 LYS+ 20 - HA PRO 59 18.54 +/- 2.36 6.208% * 11.4292% (0.06 0.02 0.02) = 9.377% kept HD3 LYS+ 20 - HA PRO 59 18.20 +/- 2.81 7.479% * 7.6612% (0.04 0.02 0.02) = 7.573% kept HG LEU 67 - HA PRO 59 14.07 +/- 2.58 13.695% * 2.7565% (0.01 0.02 0.02) = 4.989% kept HG2 LYS+ 78 - HA PRO 59 25.38 +/- 3.19 2.133% * 15.4278% (0.08 0.02 0.02) = 4.349% kept QB ALA 93 - HA PRO 59 21.56 +/- 2.43 4.245% * 3.1148% (0.02 0.02 0.02) = 1.748% kept HG3 LYS+ 81 - HA PRO 59 27.10 +/- 2.75 1.857% * 6.4707% (0.03 0.02 0.02) = 1.588% kept Distance limit 3.27 A violated in 19 structures by 5.94 A, eliminated. Peak unassigned. Peak 610 (1.40, 4.20, 61.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 614 (1.36, 1.36, 19.50 ppm): 1 diagonal assignment: * QB ALA 11 - QB ALA 11 (0.63) kept Peak 637 (0.96, 0.96, 19.53 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 641 (0.83, 4.13, 61.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 652 (0.55, 0.94, 61.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 660 (9.67, 4.27, 60.54 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 673 (8.47, 1.37, 18.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HN GLY 92 - QB ALA 91 Peak unassigned. Peak 674 (8.29, 1.37, 18.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HN ALA 91 - QB ALA 91 Peak unassigned. Peak 675 (7.77, 1.43, 18.94 ppm): 5 chemical-shift based assignments, quality = 0.634, support = 0.02, residual support = 0.02: HN ALA 37 - QB ALA 91 12.74 +/- 4.23 23.824% * 25.6922% (0.79 0.02 0.02) = 34.350% kept HN VAL 87 - QB ALA 91 7.69 +/- 2.30 47.633% * 10.9447% (0.33 0.02 0.02) = 29.257% kept HN VAL 125 - QB ALA 91 24.81 +/-10.91 16.428% * 24.5208% (0.75 0.02 0.02) = 22.606% kept HN SER 124 - QB ALA 91 24.71 +/-10.53 6.762% * 26.8002% (0.82 0.02 0.02) = 10.170% kept HN THR 46 - QB ALA 91 16.36 +/- 2.78 5.353% * 12.0421% (0.37 0.02 0.02) = 3.618% kept Distance limit 2.94 A violated in 17 structures by 3.51 A, eliminated. Peak unassigned. Peak 676 (4.42, 4.26, 60.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 677 (4.39, 1.43, 18.95 ppm): 15 chemical-shift based assignments, quality = 0.929, support = 1.0, residual support = 0.999: O HA ALA 91 - QB ALA 91 2.13 +/- 0.02 86.739% * 96.9643% (0.93 10.0 1.00 1.00 1.00) = 99.964% kept T HA ALA 37 - QB ALA 91 14.13 +/- 4.35 1.040% * 1.4887% (0.71 1.0 10.00 0.02 0.02) = 0.018% HA SER 88 - QB ALA 91 7.36 +/- 1.29 2.800% * 0.2032% (0.97 1.0 1.00 0.02 0.02) = 0.007% HA PRO 86 - QB ALA 91 7.79 +/- 2.06 3.840% * 0.0769% (0.37 1.0 1.00 0.02 0.02) = 0.004% HA THR 95 - QB ALA 91 8.96 +/- 1.11 1.466% * 0.1712% (0.82 1.0 1.00 0.02 0.02) = 0.003% HA SER 27 - QB ALA 91 16.20 +/- 3.21 0.723% * 0.1567% (0.75 1.0 1.00 0.02 0.02) = 0.001% HA2 GLY 26 - QB ALA 91 17.20 +/- 3.63 1.091% * 0.0511% (0.25 1.0 1.00 0.02 0.02) = 0.001% HA PRO 112 - QB ALA 91 21.65 +/- 6.98 0.413% * 0.1079% (0.52 1.0 1.00 0.02 0.02) = 0.001% HA TRP 51 - QB ALA 91 16.07 +/- 2.45 0.364% * 0.1161% (0.56 1.0 1.00 0.02 0.02) = 0.001% HA PRO 116 - QB ALA 91 22.82 +/- 9.09 0.453% * 0.0919% (0.44 1.0 1.00 0.02 0.02) = 0.000% HA HIS+ 14 - QB ALA 91 12.27 +/- 2.20 0.628% * 0.0511% (0.25 1.0 1.00 0.02 0.02) = 0.000% HA PRO 104 - QB ALA 91 24.18 +/- 4.68 0.166% * 0.1489% (0.71 1.0 1.00 0.02 0.02) = 0.000% HA ASN 57 - QB ALA 91 22.42 +/- 3.80 0.129% * 0.1778% (0.85 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 60 - QB ALA 91 24.03 +/- 2.42 0.069% * 0.1243% (0.60 1.0 1.00 0.02 0.02) = 0.000% HB THR 61 - QB ALA 91 23.25 +/- 2.91 0.080% * 0.0699% (0.34 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 678 (4.26, 4.25, 60.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 679 (4.24, 1.37, 18.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HA ALA 91 - QB ALA 91 Peak unassigned. Peak 680 (4.08, 4.26, 60.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 689 (1.46, 4.38, 60.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 690 (1.37, 4.34, 60.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 691 (1.42, 1.42, 19.01 ppm): 1 diagonal assignment: QB ALA 91 - QB ALA 91 (0.98) kept Peak 698 (8.60, 1.56, 18.49 ppm): 4 chemical-shift based assignments, quality = 0.644, support = 3.41, residual support = 14.8: * HN THR 39 - QB ALA 42 1.85 +/- 0.21 96.285% * 94.6209% (0.64 3.41 14.84) = 99.866% kept HN VAL 80 - QB ALA 42 6.23 +/- 0.59 2.793% * 4.1455% (0.60 0.16 0.82) = 0.127% kept HN LYS+ 20 - QB ALA 42 10.38 +/- 0.59 0.648% * 0.8494% (0.99 0.02 0.02) = 0.006% HN VAL 73 - QB ALA 42 13.77 +/- 0.46 0.274% * 0.3842% (0.45 0.02 0.02) = 0.001% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 699 (8.00, 1.56, 18.43 ppm): 4 chemical-shift based assignments, quality = 0.71, support = 4.94, residual support = 22.7: * HN LEU 43 - QB ALA 42 2.68 +/- 0.18 99.000% * 98.8993% (0.71 4.94 22.66) = 99.996% kept HN MET 126 - QB ALA 42 26.47 +/- 8.35 0.259% * 0.5211% (0.92 0.02 0.02) = 0.001% HN SER 27 - QB ALA 42 17.28 +/- 0.81 0.384% * 0.2898% (0.51 0.02 0.02) = 0.001% HN LYS+ 111 - QB ALA 42 19.47 +/- 3.79 0.357% * 0.2898% (0.51 0.02 0.02) = 0.001% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 700 (7.74, 1.56, 18.48 ppm): 4 chemical-shift based assignments, quality = 0.643, support = 3.63, residual support = 19.8: * O HN ALA 42 - QB ALA 42 2.09 +/- 0.08 95.595% * 93.9203% (0.64 10.0 3.63 19.90) = 99.732% kept HN ALA 37 - QB ALA 42 6.14 +/- 0.51 4.113% * 5.8690% (0.72 1.0 1.11 0.02) = 0.268% kept HN SER 124 - QB ALA 42 24.26 +/- 7.53 0.164% * 0.0997% (0.68 1.0 0.02 0.02) = 0.000% HN VAL 125 - QB ALA 42 24.82 +/- 7.82 0.128% * 0.1110% (0.76 1.0 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 701 (4.23, 1.56, 18.49 ppm): 16 chemical-shift based assignments, quality = 0.99, support = 3.07, residual support = 19.9: * O T HA ALA 42 - QB ALA 42 2.12 +/- 0.02 91.252% * 99.1239% (0.99 10.0 10.00 3.07 19.90) = 99.995% kept HA SER 49 - QB ALA 42 9.75 +/- 0.84 1.011% * 0.0974% (0.97 1.0 1.00 0.02 0.02) = 0.001% HB3 SER 49 - QB ALA 42 8.12 +/- 1.47 2.065% * 0.0441% (0.44 1.0 1.00 0.02 0.02) = 0.001% HA ASN 76 - QB ALA 42 7.89 +/- 1.17 2.017% * 0.0445% (0.44 1.0 1.00 0.02 0.02) = 0.001% HA PRO 59 - QB ALA 42 15.16 +/- 1.59 0.288% * 0.0759% (0.76 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 54 - QB ALA 42 17.85 +/- 1.82 0.202% * 0.0959% (0.96 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 10 - QB ALA 42 18.00 +/- 2.33 0.185% * 0.0959% (0.96 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 75 - QB ALA 42 10.39 +/- 0.75 0.842% * 0.0174% (0.17 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 108 - QB ALA 42 20.11 +/- 3.86 0.150% * 0.0959% (0.96 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 109 - QB ALA 42 20.12 +/- 3.62 0.164% * 0.0862% (0.86 1.0 1.00 0.02 0.02) = 0.000% HA ALA 11 - QB ALA 42 17.31 +/- 2.39 0.203% * 0.0523% (0.52 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 12 - QB ALA 42 17.62 +/- 1.77 0.178% * 0.0562% (0.56 1.0 1.00 0.02 0.02) = 0.000% HA ASN 119 - QB ALA 42 21.00 +/- 6.83 0.234% * 0.0408% (0.41 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 82 - QB ALA 42 11.77 +/- 0.46 0.546% * 0.0174% (0.17 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 64 - QB ALA 42 12.87 +/- 1.59 0.538% * 0.0153% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 107 - QB ALA 42 20.39 +/- 2.99 0.125% * 0.0408% (0.41 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 702 (4.03, 1.56, 18.52 ppm): 6 chemical-shift based assignments, quality = 0.279, support = 1.61, residual support = 15.6: HA THR 38 - QB ALA 42 2.30 +/- 0.41 77.188% * 49.7946% (0.30 1.50 15.59) = 83.227% kept HB THR 38 - QB ALA 42 4.05 +/- 0.53 16.576% * 46.4928% (0.19 2.18 15.59) = 16.688% kept HB3 SER 49 - QB ALA 42 8.12 +/- 1.47 3.163% * 0.4667% (0.21 0.02 0.02) = 0.032% HB3 SER 85 - QB ALA 42 12.97 +/- 2.38 0.996% * 1.3915% (0.62 0.02 0.02) = 0.030% HB THR 95 - QB ALA 42 9.14 +/- 1.56 1.820% * 0.3767% (0.17 0.02 0.02) = 0.015% HA VAL 13 - QB ALA 42 18.20 +/- 2.16 0.257% * 1.4776% (0.66 0.02 0.02) = 0.008% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 705 (1.56, 1.56, 18.48 ppm): 1 diagonal assignment: * QB ALA 42 - QB ALA 42 (0.99) kept Peak 707 (1.37, 4.22, 18.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 710 (1.07, 1.56, 18.56 ppm): 1 chemical-shift based assignment, quality = 0.596, support = 0.02, residual support = 0.02: QG2 THR 95 - QB ALA 42 7.70 +/- 1.30 100.000% *100.0000% (0.60 0.02 0.02) = 100.000% kept Distance limit 3.90 A violated in 20 structures by 3.80 A, eliminated. Peak unassigned. Peak 712 (0.93, 1.56, 18.58 ppm): 14 chemical-shift based assignments, quality = 0.556, support = 1.49, residual support = 0.608: QG2 VAL 80 - QB ALA 42 5.65 +/- 0.80 21.473% * 36.6224% (0.80 1.08 0.82) = 48.526% kept QG2 VAL 40 - QB ALA 42 5.81 +/- 0.22 18.106% * 21.8788% (0.17 3.07 0.80) = 24.445% kept QD1 LEU 67 - QB ALA 42 7.06 +/- 0.71 11.108% * 15.5315% (0.26 1.40 0.12) = 10.646% kept QD1 LEU 17 - QB ALA 42 7.84 +/- 1.82 11.599% * 14.3436% (0.73 0.46 0.02) = 10.266% kept QG2 VAL 62 - QB ALA 42 7.18 +/- 1.56 11.695% * 7.8376% (0.41 0.45 0.02) = 5.656% kept QG1 VAL 47 - QB ALA 42 7.62 +/- 0.30 8.270% * 0.1794% (0.21 0.02 0.02) = 0.092% QG2 ILE 29 - QB ALA 42 9.00 +/- 0.59 5.171% * 0.2454% (0.29 0.02 0.02) = 0.078% HG12 ILE 68 - QB ALA 42 12.92 +/- 0.97 1.700% * 0.7195% (0.85 0.02 0.02) = 0.075% HG3 LYS+ 117 - QB ALA 42 18.80 +/- 6.85 4.070% * 0.2700% (0.32 0.02 0.02) = 0.068% QG2 VAL 73 - QB ALA 42 11.26 +/- 0.61 2.637% * 0.2700% (0.32 0.02 0.02) = 0.044% HG3 LYS+ 110 - QB ALA 42 20.18 +/- 5.00 0.773% * 0.7131% (0.84 0.02 0.02) = 0.034% QG2 VAL 105 - QB ALA 42 17.97 +/- 1.80 0.674% * 0.6452% (0.76 0.02 0.02) = 0.027% QG1 VAL 105 - QB ALA 42 17.74 +/- 1.67 0.693% * 0.6010% (0.71 0.02 0.02) = 0.026% QG2 VAL 87 - QB ALA 42 13.53 +/- 1.82 2.030% * 0.1424% (0.17 0.02 0.02) = 0.018% Distance limit 3.91 A violated in 0 structures by 0.75 A, kept. Peak 715 (0.39, 3.87, 59.82 ppm): 2 chemical-shift based assignments, quality = 0.861, support = 4.96, residual support = 25.3: T QD1 ILE 48 - HA GLU- 45 2.82 +/- 0.55 58.628% * 83.5439% (0.86 10.00 5.10 25.31) = 87.796% kept * HG12 ILE 48 - HA GLU- 45 3.88 +/- 1.38 41.372% * 16.4561% (0.86 1.00 3.94 25.31) = 12.204% kept Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 716 (8.37, 1.31, 18.21 ppm): 4 chemical-shift based assignments, quality = 0.579, support = 3.06, residual support = 8.92: * O HN ALA 103 - QB ALA 103 2.61 +/- 0.41 90.153% * 99.6069% (0.58 10.0 3.06 8.92) = 99.986% kept HN LYS+ 108 - QB ALA 103 9.23 +/- 2.31 5.878% * 0.1425% (0.83 1.0 0.02 0.02) = 0.009% HN GLU- 109 - QB ALA 103 10.72 +/- 2.83 3.366% * 0.0864% (0.50 1.0 0.02 0.02) = 0.003% HN GLY 71 - QB ALA 103 14.88 +/- 1.87 0.603% * 0.1642% (0.95 1.0 0.02 0.02) = 0.001% Distance limit 2.90 A violated in 0 structures by 0.05 A, kept. Peak 717 (8.23, 3.87, 59.76 ppm): 11 chemical-shift based assignments, quality = 0.443, support = 6.17, residual support = 93.6: * O HN GLU- 45 - HA GLU- 45 2.83 +/- 0.05 77.404% * 62.4408% (0.37 10.0 6.39 105.07) = 88.989% kept HN SER 49 - HA GLU- 45 5.01 +/- 0.63 16.325% * 36.5809% (1.00 1.0 4.40 0.83) = 10.996% kept HN LEU 67 - HA GLU- 45 9.31 +/- 0.96 2.415% * 0.1492% (0.89 1.0 0.02 0.02) = 0.007% HN GLY 58 - HA GLU- 45 11.20 +/- 2.01 1.812% * 0.1606% (0.96 1.0 0.02 0.02) = 0.005% HN LYS+ 81 - HA GLU- 45 16.17 +/- 0.61 0.422% * 0.1492% (0.89 1.0 0.02 0.02) = 0.001% HN GLU- 12 - HA GLU- 45 20.53 +/- 2.35 0.232% * 0.1332% (0.80 1.0 0.02 0.02) = 0.001% HN VAL 105 - HA GLU- 45 20.47 +/- 2.98 0.297% * 0.1009% (0.60 1.0 0.02 0.02) = 0.001% HN VAL 94 - HA GLU- 45 19.28 +/- 1.80 0.267% * 0.1076% (0.64 1.0 0.02 0.02) = 0.001% HN ASP- 115 - HA GLU- 45 20.87 +/- 6.31 0.364% * 0.0463% (0.28 1.0 0.02 0.02) = 0.000% HN ALA 11 - HA GLU- 45 21.61 +/- 2.91 0.216% * 0.0746% (0.45 1.0 0.02 0.02) = 0.000% HN THR 106 - HA GLU- 45 21.61 +/- 3.29 0.244% * 0.0568% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 718 (8.26, 3.69, 59.69 ppm): 9 chemical-shift based assignments, quality = 0.392, support = 6.22, residual support = 78.6: * O HN LYS+ 81 - HA LYS+ 81 2.78 +/- 0.04 96.453% * 99.0857% (0.39 10.0 6.22 78.62) = 99.996% kept HN ASN 89 - HA LYS+ 81 13.60 +/- 2.58 1.264% * 0.0991% (0.39 1.0 0.02 0.02) = 0.001% HN ASP- 115 - HA LYS+ 81 27.80 +/- 9.28 0.381% * 0.2191% (0.87 1.0 0.02 0.02) = 0.001% HN LEU 67 - HA LYS+ 81 15.04 +/- 1.01 0.639% * 0.0991% (0.39 1.0 0.02 0.02) = 0.001% HN THR 106 - HA LYS+ 81 27.37 +/- 5.44 0.185% * 0.2133% (0.84 1.0 0.02 0.02) = 0.000% HN GLU- 12 - HA LYS+ 81 20.30 +/- 2.25 0.299% * 0.1251% (0.49 1.0 0.02 0.02) = 0.000% HN SER 49 - HA LYS+ 81 18.58 +/- 1.04 0.334% * 0.0492% (0.19 1.0 0.02 0.02) = 0.000% HN GLY 58 - HA LYS+ 81 24.04 +/- 1.75 0.157% * 0.0754% (0.30 1.0 0.02 0.02) = 0.000% HN ASP- 28 - HA LYS+ 81 19.81 +/- 1.55 0.287% * 0.0341% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 719 (4.53, 1.30, 18.21 ppm): 5 chemical-shift based assignments, quality = 0.934, support = 2.81, residual support = 8.92: * O HA ALA 103 - QB ALA 103 2.13 +/- 0.01 98.132% * 99.8233% (0.93 10.0 2.81 8.92) = 99.999% kept HA LYS+ 55 - QB ALA 103 12.62 +/- 3.56 1.389% * 0.0353% (0.33 1.0 0.02 0.02) = 0.001% HA LEU 17 - QB ALA 103 18.98 +/- 2.87 0.246% * 0.0586% (0.55 1.0 0.02 0.02) = 0.000% HB THR 46 - QB ALA 103 18.48 +/- 1.43 0.160% * 0.0669% (0.63 1.0 0.02 0.02) = 0.000% HB THR 79 - QB ALA 103 23.69 +/- 1.29 0.074% * 0.0160% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 722 (3.87, 3.87, 59.81 ppm): 1 diagonal assignment: * HA GLU- 45 - HA GLU- 45 (0.95) kept Peak 723 (3.76, 1.30, 18.20 ppm): 2 chemical-shift based assignments, quality = 0.752, support = 3.39, residual support = 15.0: * T HD3 PRO 104 - QB ALA 103 2.88 +/- 0.89 99.233% * 99.9414% (0.75 10.00 3.39 14.97) = 100.000% kept HA LEU 43 - QB ALA 103 17.59 +/- 1.30 0.767% * 0.0586% (0.44 1.00 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.12 A, kept. Peak 724 (3.70, 3.69, 59.64 ppm): 1 diagonal assignment: * HA LYS+ 81 - HA LYS+ 81 (0.94) kept Peak 725 (3.61, 1.31, 18.21 ppm): 2 chemical-shift based assignments, quality = 0.241, support = 2.91, residual support = 14.9: * T HD2 PRO 104 - QB ALA 103 2.89 +/- 0.69 77.011% * 97.6253% (0.24 10.00 2.93 14.97) = 99.279% kept T HD2 PRO 112 - QB ALA 103 10.21 +/- 5.78 22.989% * 2.3747% (0.58 10.00 0.02 1.15) = 0.721% kept Distance limit 3.31 A violated in 0 structures by 0.10 A, kept. Peak 726 (2.05, 3.87, 59.76 ppm): 14 chemical-shift based assignments, quality = 0.984, support = 4.95, residual support = 104.6: * O HB2 GLU- 45 - HA GLU- 45 2.48 +/- 0.14 68.603% * 97.6435% (0.99 10.0 4.97 105.07) = 99.503% kept HB VAL 62 - HA GLU- 45 5.13 +/- 1.74 18.066% * 1.8202% (0.37 1.0 0.98 19.70) = 0.488% kept HG3 GLU- 64 - HA GLU- 45 8.93 +/- 2.28 8.029% * 0.0442% (0.45 1.0 0.02 0.02) = 0.005% HB3 GLU- 64 - HA GLU- 45 9.38 +/- 1.79 3.153% * 0.0304% (0.31 1.0 0.02 0.02) = 0.001% HB3 GLU- 75 - HA GLU- 45 15.53 +/- 1.89 0.394% * 0.0695% (0.70 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 45 18.14 +/- 4.69 0.252% * 0.0672% (0.68 1.0 0.02 0.02) = 0.000% HB3 LYS+ 110 - HA GLU- 45 20.46 +/- 4.54 0.184% * 0.0753% (0.76 1.0 0.02 0.02) = 0.000% HG3 PRO 86 - HA GLU- 45 21.96 +/- 2.83 0.134% * 0.0983% (0.99 1.0 0.02 0.02) = 0.000% HB3 GLU- 54 - HA GLU- 45 16.40 +/- 2.12 0.289% * 0.0405% (0.41 1.0 0.02 0.02) = 0.000% HB ILE 101 - HA GLU- 45 16.03 +/- 2.09 0.334% * 0.0274% (0.28 1.0 0.02 0.02) = 0.000% HB3 PRO 31 - HA GLU- 45 18.58 +/- 1.31 0.186% * 0.0246% (0.25 1.0 0.02 0.02) = 0.000% HB3 GLU- 10 - HA GLU- 45 22.27 +/- 2.87 0.114% * 0.0304% (0.31 1.0 0.02 0.02) = 0.000% HB3 GLU- 107 - HA GLU- 45 20.89 +/- 2.82 0.151% * 0.0133% (0.13 1.0 0.02 0.02) = 0.000% HB3 LYS+ 120 - HA GLU- 45 24.72 +/- 6.30 0.111% * 0.0152% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 727 (1.78, 1.29, 59.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 728 (1.67, 3.69, 59.64 ppm): 9 chemical-shift based assignments, quality = 0.738, support = 4.34, residual support = 52.0: * O T HB3 LYS+ 81 - HA LYS+ 81 2.80 +/- 0.22 35.658% * 63.3686% (0.94 10.0 10.00 4.15 78.62) = 50.541% kept T HG3 ARG+ 84 - HA LYS+ 81 2.26 +/- 0.43 61.495% * 35.9562% (0.53 1.0 10.00 4.53 24.71) = 49.456% kept HB3 MET 97 - HA LYS+ 81 10.13 +/- 1.25 0.977% * 0.0570% (0.84 1.0 1.00 0.02 0.02) = 0.001% HG13 ILE 19 - HA LYS+ 81 9.63 +/- 1.32 1.029% * 0.0461% (0.68 1.0 1.00 0.02 0.02) = 0.001% HB3 MET 126 - HA LYS+ 81 34.26 +/-14.15 0.479% * 0.0601% (0.89 1.0 1.00 0.02 0.02) = 0.001% T HG2 PRO 52 - HA LYS+ 81 22.40 +/- 1.24 0.067% * 0.3596% (0.53 1.0 10.00 0.02 0.02) = 0.001% HB3 LYS+ 66 - HA LYS+ 81 18.19 +/- 1.33 0.127% * 0.0485% (0.72 1.0 1.00 0.02 0.02) = 0.000% HB ILE 100 - HA LYS+ 81 20.54 +/- 1.35 0.105% * 0.0509% (0.75 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 55 - HA LYS+ 81 23.24 +/- 2.68 0.062% * 0.0530% (0.79 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 731 (1.60, 1.33, 59.94 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 733 (1.32, 3.69, 59.61 ppm): 4 chemical-shift based assignments, quality = 0.87, support = 0.02, residual support = 0.02: QG2 THR 46 - HA LYS+ 81 10.85 +/- 0.84 66.599% * 36.8994% (0.93 0.02 0.02) = 75.636% kept HB2 ARG+ 22 - HA LYS+ 81 17.65 +/- 1.38 17.232% * 30.8210% (0.78 0.02 0.02) = 16.347% kept QB ALA 103 - HA LYS+ 81 23.05 +/- 1.91 8.036% * 20.8907% (0.53 0.02 0.02) = 5.167% kept HB2 LYS+ 55 - HA LYS+ 81 23.94 +/- 2.59 8.133% * 11.3889% (0.29 0.02 0.02) = 2.851% kept Reference assignment not found: HG3 LYS+ 81 - HA LYS+ 81 Distance limit 3.62 A violated in 20 structures by 7.05 A, eliminated. Peak unassigned. Peak 734 (1.31, 1.31, 18.21 ppm): 1 diagonal assignment: * QB ALA 103 - QB ALA 103 (0.72) kept Peak 746 (8.91, 0.71, 17.81 ppm): 6 chemical-shift based assignments, quality = 0.82, support = 4.96, residual support = 35.1: * HN GLN 102 - QG2 ILE 101 3.15 +/- 0.58 81.672% * 96.9884% (0.82 4.98 35.27) = 99.610% kept HN PHE 21 - QG2 ILE 101 8.20 +/- 1.62 11.107% * 2.7297% (0.15 0.76 0.02) = 0.381% kept HN GLN 102 - QG2 ILE 68 10.71 +/- 1.57 3.152% * 0.1703% (0.36 0.02 0.02) = 0.007% HN PHE 21 - QG2 ILE 68 10.53 +/- 0.82 3.115% * 0.0315% (0.07 0.02 0.02) = 0.001% HN ASP- 36 - QG2 ILE 101 20.80 +/- 2.07 0.441% * 0.0557% (0.12 0.02 0.02) = 0.000% HN ASP- 36 - QG2 ILE 68 18.77 +/- 0.81 0.514% * 0.0244% (0.05 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.12 A, kept. Peak 747 (8.83, 0.68, 17.95 ppm): 6 chemical-shift based assignments, quality = 0.585, support = 0.503, residual support = 0.02: HN LYS+ 60 - QG2 ILE 101 10.64 +/- 3.56 29.973% * 82.5267% (0.58 0.55 0.02) = 91.586% kept HN LYS+ 60 - QG2 ILE 68 14.11 +/- 1.88 13.756% * 4.5700% (0.88 0.02 0.02) = 2.328% kept HN ASN 57 - QG2 ILE 101 10.46 +/- 2.15 25.958% * 2.4190% (0.46 0.02 0.02) = 2.325% kept HN ASN 57 - QG2 ILE 68 15.82 +/- 2.27 10.008% * 3.6675% (0.70 0.02 0.02) = 1.359% kept HN LYS+ 32 - QG2 ILE 101 14.18 +/- 2.11 13.256% * 2.7093% (0.52 0.02 0.02) = 1.330% kept HN LYS+ 32 - QG2 ILE 68 16.39 +/- 1.23 7.049% * 4.1076% (0.79 0.02 0.02) = 1.072% kept Distance limit 3.29 A violated in 19 structures by 4.81 A, eliminated. Peak unassigned. Peak 748 (8.75, 0.86, 17.86 ppm): 4 chemical-shift based assignments, quality = 0.339, support = 4.99, residual support = 29.5: * HN ILE 101 - QG2 ILE 100 3.98 +/- 0.26 67.842% * 98.8572% (0.34 5.00 29.53) = 99.811% kept HN GLU- 56 - QG2 ILE 100 10.74 +/- 3.74 19.628% * 0.3758% (0.32 0.02 0.02) = 0.110% kept HN VAL 62 - QG2 ILE 100 9.23 +/- 1.93 11.381% * 0.4322% (0.37 0.02 0.02) = 0.073% HN PHE 34 - QG2 ILE 100 16.03 +/- 1.28 1.149% * 0.3348% (0.29 0.02 0.02) = 0.006% Distance limit 3.51 A violated in 0 structures by 0.39 A, kept. Peak 749 (8.39, 0.68, 17.95 ppm): 4 chemical-shift based assignments, quality = 0.405, support = 2.08, residual support = 8.91: * HN GLY 71 - QG2 ILE 68 2.98 +/- 0.51 77.095% * 86.9439% (0.42 2.12 9.22) = 96.542% kept HN LYS+ 108 - QG2 ILE 101 7.90 +/- 3.40 19.634% * 12.1469% (0.12 1.00 0.02) = 3.435% kept HN GLY 71 - QG2 ILE 101 10.97 +/- 1.22 2.141% * 0.5335% (0.27 0.02 0.02) = 0.016% HN LYS+ 108 - QG2 ILE 68 15.15 +/- 4.01 1.130% * 0.3757% (0.19 0.02 0.02) = 0.006% Distance limit 3.43 A violated in 0 structures by 0.03 A, kept. Peak 750 (8.09, 4.37, 59.12 ppm): 12 chemical-shift based assignments, quality = 0.254, support = 4.03, residual support = 17.1: * O HN SER 88 - HA SER 88 2.68 +/- 0.25 71.391% * 89.4939% (0.26 10.0 4.06 17.34) = 97.138% kept HN GLY 26 - HA SER 27 4.24 +/- 0.67 21.830% * 8.5571% (0.15 1.0 3.26 7.53) = 2.840% kept HN LYS+ 110 - HA SER 88 24.85 +/- 8.44 2.089% * 0.2106% (0.60 1.0 0.02 0.02) = 0.007% HN LYS+ 110 - HA SER 27 15.07 +/- 4.47 1.429% * 0.2174% (0.62 1.0 0.02 0.02) = 0.005% HN VAL 122 - HA SER 88 26.19 +/-12.07 0.790% * 0.2798% (0.80 1.0 0.02 0.02) = 0.003% HN VAL 122 - HA SER 27 22.44 +/- 7.59 0.537% * 0.2889% (0.83 1.0 0.02 0.02) = 0.002% HN CYS 121 - HA SER 88 26.51 +/-12.36 0.660% * 0.2106% (0.60 1.0 0.02 0.02) = 0.002% HN CYS 121 - HA SER 27 23.46 +/- 7.25 0.354% * 0.2174% (0.62 1.0 0.02 0.02) = 0.001% HN GLU- 75 - HA SER 27 20.22 +/- 1.94 0.193% * 0.1937% (0.56 1.0 0.02 0.02) = 0.001% HN SER 88 - HA SER 27 17.54 +/- 3.49 0.376% * 0.0924% (0.27 1.0 0.02 0.02) = 0.001% HN GLU- 75 - HA SER 88 21.96 +/- 2.06 0.148% * 0.1876% (0.54 1.0 0.02 0.02) = 0.000% HN GLY 26 - HA SER 88 20.68 +/- 3.47 0.204% * 0.0508% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 751 (7.97, 0.67, 17.97 ppm): 4 chemical-shift based assignments, quality = 0.497, support = 4.05, residual support = 8.1: * HN LYS+ 72 - QG2 ILE 68 2.80 +/- 0.36 95.965% * 98.8454% (0.50 4.05 8.10) = 99.983% kept HN LEU 43 - QG2 ILE 68 11.31 +/- 0.60 1.658% * 0.5201% (0.53 0.02 0.02) = 0.009% HN LYS+ 72 - QG2 ILE 101 12.17 +/- 1.22 1.444% * 0.3070% (0.31 0.02 0.02) = 0.005% HN LEU 43 - QG2 ILE 101 14.11 +/- 1.31 0.933% * 0.3274% (0.33 0.02 0.02) = 0.003% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 752 (6.96, 4.28, 59.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 753 (4.98, 0.68, 17.96 ppm): 8 chemical-shift based assignments, quality = 0.548, support = 5.06, residual support = 111.7: * O HA ILE 68 - QG2 ILE 68 2.32 +/- 0.24 72.224% * 75.5943% (0.53 10.0 5.20 117.53) = 94.435% kept HA SER 69 - QG2 ILE 68 4.32 +/- 0.42 15.058% * 17.9492% (0.87 1.0 2.91 14.79) = 4.675% kept HA MET 97 - QG2 ILE 68 6.10 +/- 1.23 8.365% * 6.1244% (0.64 1.0 1.35 0.36) = 0.886% kept HA ILE 68 - QG2 ILE 101 10.11 +/- 1.30 1.670% * 0.0497% (0.35 1.0 0.02 0.02) = 0.001% HA MET 97 - QG2 ILE 101 9.82 +/- 1.21 1.263% * 0.0595% (0.42 1.0 0.02 0.02) = 0.001% HA SER 69 - QG2 ILE 101 11.70 +/- 1.43 0.701% * 0.0812% (0.57 1.0 0.02 0.02) = 0.001% HA PRO 31 - QG2 ILE 101 13.96 +/- 1.97 0.485% * 0.0563% (0.40 1.0 0.02 0.02) = 0.000% HA PRO 31 - QG2 ILE 68 16.85 +/- 1.50 0.234% * 0.0856% (0.60 1.0 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 754 (4.93, 0.71, 17.82 ppm): 6 chemical-shift based assignments, quality = 0.686, support = 6.86, residual support = 175.7: * O HA ILE 101 - QG2 ILE 101 2.42 +/- 0.43 83.462% * 98.1117% (0.69 10.0 6.87 175.97) = 99.830% kept HA HIS+ 98 - QG2 ILE 68 5.86 +/- 0.93 8.240% * 1.6361% (0.16 1.0 1.45 41.29) = 0.164% kept HA HIS+ 98 - QG2 ILE 101 6.64 +/- 0.83 5.411% * 0.0618% (0.43 1.0 0.02 0.02) = 0.004% HA ILE 101 - QG2 ILE 68 9.47 +/- 1.37 2.146% * 0.0358% (0.25 1.0 0.02 0.02) = 0.001% HA ALA 33 - QG2 ILE 101 16.09 +/- 2.46 0.407% * 0.1134% (0.79 1.0 0.02 0.02) = 0.001% HA ALA 33 - QG2 ILE 68 16.49 +/- 1.26 0.334% * 0.0413% (0.29 1.0 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 756 (4.54, 4.39, 59.28 ppm): 8 chemical-shift based assignments, quality = 0.493, support = 0.02, residual support = 0.02: HA LEU 17 - HA SER 88 11.99 +/- 3.24 30.078% * 29.2689% (0.65 0.02 0.02) = 53.547% kept HA ALA 103 - HA SER 27 13.50 +/- 3.22 22.622% * 12.4142% (0.28 0.02 0.02) = 17.082% kept HA LEU 17 - HA SER 27 14.04 +/- 1.47 18.325% * 14.5682% (0.33 0.02 0.02) = 16.238% kept HA ALA 103 - HA SER 88 27.42 +/- 5.47 4.108% * 24.9413% (0.56 0.02 0.02) = 6.232% kept HB THR 46 - HA SER 88 18.60 +/- 3.23 7.608% * 5.9093% (0.13 0.02 0.02) = 2.735% kept HA LYS+ 78 - HA SER 88 21.66 +/- 1.90 4.421% * 6.6479% (0.15 0.02 0.02) = 1.788% kept HB THR 46 - HA SER 27 17.31 +/- 1.01 9.179% * 2.9413% (0.07 0.02 0.02) = 1.642% kept HA LYS+ 78 - HA SER 27 24.45 +/- 2.10 3.659% * 3.3089% (0.07 0.02 0.02) = 0.736% kept Distance limit 3.63 A violated in 20 structures by 5.95 A, eliminated. Peak unassigned. Peak 757 (4.47, 0.86, 17.88 ppm): 9 chemical-shift based assignments, quality = 0.379, support = 5.68, residual support = 83.4: * O HA ILE 100 - QG2 ILE 100 2.59 +/- 0.53 79.252% * 95.5723% (0.38 10.0 5.72 84.11) = 99.124% kept HA GLN 102 - QG2 ILE 100 5.72 +/- 1.08 16.424% * 4.0638% (0.38 1.0 0.85 0.02) = 0.873% kept HA GLU- 50 - QG2 ILE 100 12.70 +/- 2.42 1.826% * 0.0513% (0.20 1.0 0.02 0.57) = 0.001% HA LYS+ 32 - QG2 ILE 100 17.07 +/- 1.87 0.399% * 0.0874% (0.35 1.0 0.02 0.02) = 0.000% HA MET 126 - QG2 ILE 100 24.94 +/- 6.77 0.289% * 0.0966% (0.38 1.0 0.02 0.02) = 0.000% HA CYS 123 - QG2 ILE 100 21.28 +/- 6.00 0.590% * 0.0401% (0.16 1.0 0.02 0.02) = 0.000% HA MET 118 - QG2 ILE 100 18.65 +/- 4.24 0.481% * 0.0333% (0.13 1.0 0.02 0.02) = 0.000% HA SER 77 - QG2 ILE 100 16.22 +/- 2.01 0.394% * 0.0401% (0.16 1.0 0.02 0.02) = 0.000% HB THR 79 - QG2 ILE 100 16.95 +/- 1.44 0.345% * 0.0150% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 758 (4.38, 4.37, 59.27 ppm): 2 diagonal assignments: * HA SER 88 - HA SER 88 (0.52) kept HA SER 27 - HA SER 27 (0.42) kept Peak 759 (4.24, 0.71, 17.84 ppm): 32 chemical-shift based assignments, quality = 0.598, support = 0.18, residual support = 0.159: T HA GLU- 107 - QG2 ILE 101 7.82 +/- 3.76 16.026% * 16.7418% (0.58 10.00 0.16 0.02) = 39.992% kept T HA GLU- 109 - QG2 ILE 101 9.13 +/- 3.50 10.328% * 14.7828% (0.51 10.00 0.16 0.02) = 22.758% kept T HA LYS+ 108 - QG2 ILE 101 8.76 +/- 3.68 9.514% * 13.7057% (0.83 10.00 0.09 0.02) = 19.437% kept T HA PRO 59 - QG2 ILE 101 9.93 +/- 4.01 13.746% * 2.9463% (0.82 10.00 0.02 2.33) = 6.037% kept T HB3 SER 49 - QG2 ILE 101 14.05 +/- 1.61 1.052% * 35.7407% (0.33 10.00 0.60 0.02) = 5.605% kept HA GLU- 75 - QG2 ILE 68 7.63 +/- 0.94 8.382% * 2.1369% (0.12 1.00 0.99 0.02) = 2.670% kept T HA PRO 59 - QG2 ILE 68 14.49 +/- 3.01 6.117% * 1.1055% (0.31 10.00 0.02 0.02) = 1.008% kept T HA ASN 119 - QG2 ILE 101 17.47 +/- 5.40 2.195% * 2.0971% (0.58 10.00 0.02 0.02) = 0.686% kept T HA GLU- 10 - QG2 ILE 101 16.08 +/- 4.68 1.156% * 2.9925% (0.83 10.00 0.02 0.02) = 0.516% kept T HA SER 49 - QG2 ILE 101 13.51 +/- 2.08 1.350% * 2.4446% (0.68 10.00 0.02 0.02) = 0.492% kept T HA ASN 76 - QG2 ILE 101 16.57 +/- 1.47 0.607% * 2.2169% (0.61 10.00 0.02 0.02) = 0.200% kept HA GLU- 54 - QG2 ILE 101 11.31 +/- 2.45 3.495% * 0.2993% (0.83 1.00 0.02 0.02) = 0.156% kept HA GLU- 64 - QG2 ILE 101 10.57 +/- 3.78 6.123% * 0.1041% (0.29 1.00 0.02 0.02) = 0.095% T HA SER 49 - QG2 ILE 68 16.76 +/- 1.13 0.619% * 0.9173% (0.25 10.00 0.02 0.02) = 0.085% HA ASN 76 - QG2 ILE 68 9.95 +/- 0.88 3.059% * 0.0832% (0.23 1.00 0.02 0.02) = 0.038% HA ALA 11 - QG2 ILE 101 16.15 +/- 3.93 0.967% * 0.2445% (0.68 1.00 0.02 0.02) = 0.035% HA GLU- 56 - QG2 ILE 101 11.19 +/- 2.10 3.317% * 0.0680% (0.19 1.00 0.02 0.02) = 0.034% HA ALA 42 - QG2 ILE 101 15.79 +/- 1.46 0.748% * 0.2648% (0.73 1.00 0.02 0.02) = 0.030% HA LYS+ 108 - QG2 ILE 68 15.79 +/- 4.47 1.074% * 0.1123% (0.31 1.00 0.02 0.02) = 0.018% HA ALA 42 - QG2 ILE 68 13.71 +/- 0.65 1.152% * 0.0994% (0.28 1.00 0.02 0.02) = 0.017% HA GLU- 75 - QG2 ILE 101 15.45 +/- 1.09 0.822% * 0.1146% (0.32 1.00 0.02 0.02) = 0.014% HA GLU- 12 - QG2 ILE 101 17.10 +/- 3.12 0.958% * 0.0942% (0.26 1.00 0.02 0.02) = 0.013% HA GLU- 64 - QG2 ILE 68 11.45 +/- 1.32 1.945% * 0.0391% (0.11 1.00 0.02 0.02) = 0.011% HA GLU- 107 - QG2 ILE 68 15.07 +/- 4.23 0.934% * 0.0787% (0.22 1.00 0.02 0.02) = 0.011% HA GLU- 54 - QG2 ILE 68 17.90 +/- 2.11 0.607% * 0.1123% (0.31 1.00 0.02 0.02) = 0.010% HA GLU- 10 - QG2 ILE 68 19.65 +/- 3.38 0.400% * 0.1123% (0.31 1.00 0.02 0.02) = 0.007% HA GLU- 109 - QG2 ILE 68 16.44 +/- 4.20 0.636% * 0.0695% (0.19 1.00 0.02 0.02) = 0.007% HA ALA 11 - QG2 ILE 68 19.83 +/- 3.43 0.389% * 0.0917% (0.25 1.00 0.02 0.02) = 0.005% HA ASN 119 - QG2 ILE 68 22.09 +/- 5.97 0.389% * 0.0787% (0.22 1.00 0.02 0.02) = 0.005% HB3 SER 49 - QG2 ILE 68 16.46 +/- 0.90 0.654% * 0.0443% (0.12 1.00 0.02 0.02) = 0.004% HA GLU- 56 - QG2 ILE 68 16.57 +/- 2.37 0.972% * 0.0255% (0.07 1.00 0.02 0.02) = 0.004% HA GLU- 12 - QG2 ILE 68 21.12 +/- 2.47 0.268% * 0.0354% (0.10 1.00 0.02 0.02) = 0.001% Distance limit 3.77 A violated in 2 structures by 0.56 A, kept. Not enough support, support cutoff is 0.27 Peak unassigned. Peak 760 (4.15, 0.67, 17.97 ppm): 20 chemical-shift based assignments, quality = 0.319, support = 2.52, residual support = 8.01: T HA VAL 105 - QG2 ILE 101 6.73 +/- 1.74 9.878% * 31.3134% (0.39 10.00 0.81 0.02) = 34.413% kept HA VAL 73 - QG2 ILE 68 2.94 +/- 1.13 34.622% * 7.9755% (0.16 1.00 4.99 17.79) = 30.721% kept * HA2 GLY 71 - QG2 ILE 68 3.86 +/- 0.60 18.983% * 11.0231% (0.50 1.00 2.25 9.22) = 23.280% kept T HA VAL 65 - QG2 ILE 101 8.42 +/- 3.03 5.125% * 15.2536% (0.08 10.00 1.95 4.44) = 8.698% kept T HB3 SER 49 - QG2 ILE 101 14.05 +/- 1.61 0.474% * 30.6647% (0.51 10.00 0.60 0.02) = 1.616% kept HA LYS+ 110 - QG2 ILE 101 10.65 +/- 3.71 5.248% * 1.1353% (0.27 1.00 0.42 0.02) = 0.663% kept HB THR 106 - QG2 ILE 101 8.01 +/- 2.87 9.725% * 0.3860% (0.39 1.00 0.10 0.02) = 0.418% kept HB THR 106 - QG2 ILE 68 14.83 +/- 4.37 5.260% * 0.1235% (0.63 1.00 0.02 0.02) = 0.072% HA VAL 105 - QG2 ILE 68 14.21 +/- 2.71 2.756% * 0.1235% (0.63 1.00 0.02 0.02) = 0.038% T HA VAL 87 - QG2 ILE 101 17.53 +/- 3.05 0.214% * 1.0134% (0.51 10.00 0.02 0.02) = 0.024% T HA VAL 73 - QG2 ILE 101 11.21 +/- 1.18 0.815% * 0.2010% (0.10 10.00 0.02 0.02) = 0.018% HA ARG+ 53 - QG2 ILE 101 11.30 +/- 2.26 2.063% * 0.0282% (0.14 1.00 0.02 0.02) = 0.006% HA VAL 65 - QG2 ILE 68 9.17 +/- 0.73 2.324% * 0.0249% (0.13 1.00 0.02 0.02) = 0.006% HA LYS+ 110 - QG2 ILE 68 17.14 +/- 5.29 0.586% * 0.0850% (0.43 1.00 0.02 0.02) = 0.006% HA2 GLY 71 - QG2 ILE 101 11.98 +/- 1.37 0.738% * 0.0616% (0.31 1.00 0.02 0.02) = 0.005% HB3 SER 49 - QG2 ILE 68 16.46 +/- 0.90 0.277% * 0.1613% (0.82 1.00 0.02 0.02) = 0.005% HA VAL 87 - QG2 ILE 68 17.53 +/- 1.86 0.245% * 0.1612% (0.82 1.00 0.02 0.02) = 0.004% HB2 SER 88 - QG2 ILE 68 19.53 +/- 2.54 0.172% * 0.1349% (0.68 1.00 0.02 0.02) = 0.003% HB2 SER 88 - QG2 ILE 101 18.96 +/- 4.27 0.228% * 0.0848% (0.43 1.00 0.02 0.02) = 0.002% HA ARG+ 53 - QG2 ILE 68 17.27 +/- 1.66 0.270% * 0.0449% (0.23 1.00 0.02 0.02) = 0.001% Distance limit 3.60 A violated in 0 structures by 0.07 A, kept. Peak 761 (4.13, 4.34, 17.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 762 (4.05, 3.84, 17.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 763 (3.99, 3.81, 59.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 764 (3.94, 3.79, 59.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 765 (3.82, 3.82, 59.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 766 (3.71, 3.82, 59.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 767 (3.59, 3.81, 59.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 768 (3.53, 1.68, 17.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 769 (3.46, 0.67, 17.98 ppm): 12 chemical-shift based assignments, quality = 0.766, support = 2.14, residual support = 9.22: * T HA1 GLY 71 - QG2 ILE 68 3.03 +/- 0.35 80.458% * 98.0015% (0.77 10.00 2.14 9.22) = 99.954% kept T HA1 GLY 71 - QG2 ILE 101 10.91 +/- 1.34 2.281% * 0.6091% (0.48 10.00 0.02 0.02) = 0.018% T HA VAL 62 - QG2 ILE 101 11.29 +/- 2.58 2.394% * 0.2647% (0.21 10.00 0.02 0.02) = 0.008% T HA VAL 40 - QG2 ILE 101 13.79 +/- 1.19 0.939% * 0.5586% (0.44 10.00 0.02 0.02) = 0.007% HA VAL 40 - QG2 ILE 68 9.23 +/- 0.53 3.422% * 0.0899% (0.70 1.00 0.02 0.02) = 0.004% HA VAL 80 - QG2 ILE 68 10.54 +/- 1.09 2.694% * 0.0929% (0.73 1.00 0.02 0.02) = 0.003% T HA ILE 48 - QG2 ILE 101 10.79 +/- 2.14 2.363% * 0.0994% (0.08 10.00 0.02 0.02) = 0.003% HD3 PRO 31 - QG2 ILE 101 13.52 +/- 2.16 1.307% * 0.0642% (0.50 1.00 0.02 0.02) = 0.001% HA VAL 62 - QG2 ILE 68 12.12 +/- 1.94 1.750% * 0.0426% (0.33 1.00 0.02 0.02) = 0.001% HD3 PRO 31 - QG2 ILE 68 17.74 +/- 1.43 0.491% * 0.1034% (0.81 1.00 0.02 0.02) = 0.001% HA VAL 80 - QG2 ILE 101 15.17 +/- 1.50 0.796% * 0.0577% (0.45 1.00 0.02 0.02) = 0.001% HA ILE 48 - QG2 ILE 68 13.78 +/- 1.14 1.104% * 0.0160% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 770 (2.71, 4.29, 17.98 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 772 (2.24, 1.68, 17.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 780 (1.68, 1.68, 17.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 781 (1.66, 0.86, 17.87 ppm): 9 chemical-shift based assignments, quality = 0.39, support = 4.76, residual support = 84.1: * O T HB ILE 100 - QG2 ILE 100 2.11 +/- 0.01 68.436% * 99.4365% (0.39 10.0 10.00 4.76 84.11) = 99.961% kept HB3 LYS+ 66 - QG2 ILE 100 5.65 +/- 2.83 22.026% * 0.1014% (0.40 1.0 1.00 0.02 3.52) = 0.033% HD3 LYS+ 55 - QG2 ILE 100 10.40 +/- 3.52 6.196% * 0.0292% (0.11 1.0 1.00 0.02 0.02) = 0.003% HG2 ARG+ 22 - QG2 ILE 100 7.81 +/- 1.17 1.871% * 0.0638% (0.25 1.0 1.00 0.02 0.13) = 0.002% HB3 MET 97 - QG2 ILE 100 10.06 +/- 0.91 0.702% * 0.0912% (0.36 1.0 1.00 0.02 0.02) = 0.001% HG3 ARG+ 84 - QG2 ILE 100 16.35 +/- 1.20 0.158% * 0.1049% (0.41 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 126 - QG2 ILE 100 24.93 +/- 7.33 0.124% * 0.0842% (0.33 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 81 - QG2 ILE 100 18.02 +/- 1.50 0.119% * 0.0680% (0.27 1.0 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QG2 ILE 100 12.33 +/- 1.11 0.369% * 0.0208% (0.08 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 782 (1.63, 0.68, 17.86 ppm): 20 chemical-shift based assignments, quality = 0.753, support = 4.63, residual support = 133.2: * O T HB ILE 68 - QG2 ILE 68 2.12 +/- 0.01 45.408% * 51.8637% (0.80 10.0 10.00 4.07 117.53) = 68.288% kept O HG12 ILE 101 - QG2 ILE 101 2.74 +/- 0.44 24.475% * 42.2654% (0.65 10.0 1.00 6.09 175.97) = 29.996% kept HG2 ARG+ 22 - QG2 ILE 101 5.04 +/- 1.82 13.539% * 3.5623% (0.51 1.0 1.00 2.14 11.27) = 1.399% kept HG LEU 23 - QG2 ILE 101 6.10 +/- 1.50 7.291% * 1.4184% (0.68 1.0 1.00 0.64 0.13) = 0.300% kept T HB ILE 68 - QG2 ILE 101 8.67 +/- 1.02 0.780% * 0.4106% (0.64 1.0 10.00 0.02 0.02) = 0.009% HG12 ILE 101 - QG2 ILE 68 8.61 +/- 1.95 1.251% * 0.0534% (0.83 1.0 1.00 0.02 0.02) = 0.002% HG2 ARG+ 22 - QG2 ILE 68 8.04 +/- 2.00 1.275% * 0.0420% (0.65 1.0 1.00 0.02 0.02) = 0.002% HB VAL 122 - QG2 ILE 101 16.53 +/- 5.40 0.965% * 0.0411% (0.64 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 110 - QG2 ILE 101 11.26 +/- 3.87 2.076% * 0.0141% (0.22 1.0 1.00 0.02 0.02) = 0.001% HG LEU 43 - QG2 ILE 68 10.11 +/- 0.83 0.456% * 0.0519% (0.80 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 78 - QG2 ILE 68 10.01 +/- 1.30 0.496% * 0.0374% (0.58 1.0 1.00 0.02 0.02) = 0.001% HG LEU 23 - QG2 ILE 68 11.62 +/- 1.12 0.317% * 0.0558% (0.86 1.0 1.00 0.02 0.02) = 0.001% HG LEU 43 - QG2 ILE 101 12.90 +/- 1.54 0.253% * 0.0411% (0.64 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 110 - QG2 ILE 68 17.36 +/- 5.60 0.314% * 0.0178% (0.28 1.0 1.00 0.02 0.02) = 0.000% HB VAL 122 - QG2 ILE 68 21.90 +/- 5.91 0.092% * 0.0519% (0.80 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QG2 ILE 101 10.69 +/- 1.53 0.461% * 0.0091% (0.14 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 84 - QG2 ILE 68 12.56 +/- 1.50 0.258% * 0.0129% (0.20 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 78 - QG2 ILE 101 17.83 +/- 1.57 0.081% * 0.0296% (0.46 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 84 - QG2 ILE 101 16.75 +/- 2.12 0.112% * 0.0102% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QG2 ILE 68 17.02 +/- 1.59 0.099% * 0.0114% (0.18 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 786 (1.40, 0.86, 17.83 ppm): 15 chemical-shift based assignments, quality = 0.548, support = 4.53, residual support = 84.1: * O HG13 ILE 100 - QG2 ILE 100 2.56 +/- 0.38 50.054% * 99.3345% (0.55 10.0 4.53 84.11) = 99.956% kept HG LEU 67 - QG2 ILE 100 7.51 +/- 1.90 10.523% * 0.0991% (0.55 1.0 0.02 9.70) = 0.021% HG13 ILE 68 - QG2 ILE 100 5.98 +/- 1.64 9.387% * 0.0408% (0.23 1.0 0.02 0.11) = 0.008% HG3 LYS+ 113 - QG2 ILE 100 13.80 +/- 6.71 12.972% * 0.0174% (0.10 1.0 0.02 0.02) = 0.005% HG3 LYS+ 55 - QG2 ILE 100 10.57 +/- 3.94 7.025% * 0.0221% (0.12 1.0 0.02 0.02) = 0.003% HD3 LYS+ 44 - QG2 ILE 100 9.18 +/- 2.20 2.305% * 0.0523% (0.29 1.0 0.02 0.02) = 0.002% HD3 LYS+ 113 - QG2 ILE 100 14.14 +/- 6.37 2.793% * 0.0248% (0.14 1.0 0.02 0.02) = 0.001% HD3 LYS+ 20 - QG2 ILE 100 11.74 +/- 1.56 0.672% * 0.0830% (0.46 1.0 0.02 0.02) = 0.001% HG3 ARG+ 22 - QG2 ILE 100 8.01 +/- 1.08 2.150% * 0.0221% (0.12 1.0 0.02 0.13) = 0.001% QB ALA 93 - QG2 ILE 100 15.51 +/- 1.60 0.273% * 0.0993% (0.55 1.0 0.02 0.02) = 0.001% QG2 THR 38 - QG2 ILE 100 11.44 +/- 1.18 0.705% * 0.0339% (0.19 1.0 0.02 0.02) = 0.000% QB ALA 37 - QG2 ILE 100 16.06 +/- 1.46 0.257% * 0.0917% (0.51 1.0 0.02 0.02) = 0.000% QG2 THR 39 - QG2 ILE 100 13.45 +/- 1.46 0.452% * 0.0248% (0.14 1.0 0.02 0.02) = 0.000% QB ALA 91 - QG2 ILE 100 17.55 +/- 1.41 0.171% * 0.0408% (0.23 1.0 0.02 0.02) = 0.000% HG2 LYS+ 78 - QG2 ILE 100 15.88 +/- 1.60 0.261% * 0.0134% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 789 (1.29, 0.72, 17.82 ppm): 14 chemical-shift based assignments, quality = 0.54, support = 6.03, residual support = 174.1: * O T HG13 ILE 101 - QG2 ILE 101 2.62 +/- 0.42 63.031% * 94.6122% (0.54 10.0 10.00 6.09 175.97) = 98.953% kept QB ALA 103 - QG2 ILE 101 5.03 +/- 1.12 16.440% * 3.1685% (0.72 1.0 1.00 0.50 0.02) = 0.864% kept HB3 LEU 74 - QG2 ILE 68 6.01 +/- 0.78 8.424% * 1.1787% (0.11 1.0 1.00 1.27 1.76) = 0.165% kept T HB3 LEU 74 - QG2 ILE 101 12.25 +/- 1.71 0.924% * 0.5663% (0.32 1.0 10.00 0.02 0.02) = 0.009% HB2 LYS+ 55 - QG2 ILE 101 9.98 +/- 2.09 1.794% * 0.1374% (0.78 1.0 1.00 0.02 0.02) = 0.004% HG13 ILE 101 - QG2 ILE 68 8.87 +/- 1.74 3.466% * 0.0311% (0.18 1.0 1.00 0.02 0.02) = 0.002% QB ALA 103 - QG2 ILE 68 11.12 +/- 1.92 1.358% * 0.0418% (0.24 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 46 - QG2 ILE 101 10.84 +/- 1.16 1.197% * 0.0470% (0.27 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 32 - QG2 ILE 101 14.11 +/- 2.51 0.771% * 0.0343% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 55 - QG2 ILE 68 15.75 +/- 2.86 0.469% * 0.0451% (0.26 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 81 - QG2 ILE 101 19.24 +/- 2.05 0.240% * 0.0835% (0.48 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 46 - QG2 ILE 68 10.84 +/- 0.62 1.018% * 0.0154% (0.09 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 81 - QG2 ILE 68 13.76 +/- 1.71 0.564% * 0.0274% (0.16 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 32 - QG2 ILE 68 16.49 +/- 1.64 0.305% * 0.0113% (0.06 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 792 (1.09, 1.68, 17.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 795 (0.69, 1.68, 17.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 796 (0.69, 0.68, 17.94 ppm): 2 diagonal assignments: * QG2 ILE 68 - QG2 ILE 68 (0.92) kept QG2 ILE 101 - QG2 ILE 101 (0.55) kept Peak 799 (0.47, 1.68, 17.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 804 (0.00, 1.68, 17.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 806 (8.30, 4.37, 58.96 ppm): 12 chemical-shift based assignments, quality = 0.535, support = 2.45, residual support = 6.11: * O HN ASP- 28 - HA SER 27 3.33 +/- 0.45 35.876% * 75.6855% (0.69 10.0 2.63 6.89) = 68.228% kept O HN ASN 89 - HA SER 88 2.82 +/- 0.50 53.680% * 23.5328% (0.21 10.0 2.07 4.42) = 31.742% kept HN ALA 91 - HA SER 88 8.09 +/- 0.85 2.198% * 0.3877% (0.62 1.0 0.11 0.02) = 0.021% HN VAL 99 - HA SER 27 9.16 +/- 1.74 2.507% * 0.0674% (0.61 1.0 0.02 0.02) = 0.004% HN GLY 114 - HA SER 27 18.02 +/- 5.84 2.548% * 0.0232% (0.21 1.0 0.02 0.02) = 0.001% HN ALA 91 - HA SER 27 18.98 +/- 4.03 0.414% * 0.1042% (0.94 1.0 0.02 0.02) = 0.001% HN ASP- 28 - HA SER 88 15.98 +/- 3.49 0.537% * 0.0501% (0.45 1.0 0.02 0.02) = 0.001% HN GLY 114 - HA SER 88 25.20 +/- 9.87 1.430% * 0.0154% (0.14 1.0 0.02 0.02) = 0.001% HN ASN 89 - HA SER 27 17.98 +/- 3.94 0.406% * 0.0356% (0.32 1.0 0.02 0.02) = 0.000% HN VAL 99 - HA SER 88 19.06 +/- 2.54 0.213% * 0.0446% (0.40 1.0 0.02 0.02) = 0.000% HN ASN 76 - HA SER 27 23.29 +/- 1.53 0.108% * 0.0322% (0.29 1.0 0.02 0.02) = 0.000% HN ASN 76 - HA SER 88 25.05 +/- 2.31 0.083% * 0.0213% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.01 A, kept. Peak 809 (4.09, 3.98, 58.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 812 (3.88, 4.38, 59.10 ppm): 18 chemical-shift based assignments, quality = 0.654, support = 2.33, residual support = 11.7: * O T HB3 SER 27 - HA SER 27 2.96 +/- 0.11 39.638% * 58.0114% (0.77 10.0 10.00 2.00 7.79) = 58.791% kept O T HB3 SER 88 - HA SER 88 2.86 +/- 0.17 43.924% * 36.4678% (0.49 10.0 10.00 2.81 17.34) = 40.955% kept HD2 PRO 86 - HA SER 88 7.70 +/- 1.12 2.940% * 2.4090% (0.85 1.0 1.00 0.75 0.02) = 0.181% kept T HB2 SER 85 - HA SER 88 8.35 +/- 1.79 4.511% * 0.3924% (0.52 1.0 10.00 0.02 0.02) = 0.045% T HB3 SER 27 - HA SER 88 16.97 +/- 4.05 0.427% * 0.5790% (0.77 1.0 10.00 0.02 0.02) = 0.006% T HB2 SER 85 - HA SER 27 14.45 +/- 3.55 0.609% * 0.3932% (0.52 1.0 10.00 0.02 0.02) = 0.006% T HB3 SER 88 - HA SER 27 18.31 +/- 4.28 0.411% * 0.3654% (0.49 1.0 10.00 0.02 0.02) = 0.004% HA2 GLY 114 - HA SER 27 19.14 +/- 6.27 3.071% * 0.0421% (0.56 1.0 1.00 0.02 0.02) = 0.003% HD2 PRO 116 - HA SER 88 25.54 +/-10.48 0.911% * 0.0669% (0.89 1.0 1.00 0.02 0.02) = 0.002% HD2 PRO 116 - HA SER 27 19.71 +/- 6.22 0.875% * 0.0670% (0.89 1.0 1.00 0.02 0.02) = 0.001% HD3 PRO 35 - HA SER 88 15.74 +/- 3.84 0.835% * 0.0687% (0.91 1.0 1.00 0.02 0.02) = 0.001% HA2 GLY 114 - HA SER 88 25.92 +/-10.15 0.886% * 0.0420% (0.56 1.0 1.00 0.02 0.02) = 0.001% HD2 PRO 86 - HA SER 27 16.25 +/- 3.49 0.440% * 0.0641% (0.85 1.0 1.00 0.02 0.02) = 0.001% T HB3 SER 77 - HA SER 88 25.30 +/- 1.83 0.066% * 0.4204% (0.56 1.0 10.00 0.02 0.02) = 0.001% T HB3 SER 77 - HA SER 27 26.34 +/- 1.94 0.060% * 0.4212% (0.56 1.0 10.00 0.02 0.02) = 0.001% HA GLU- 45 - HA SER 27 18.67 +/- 1.20 0.163% * 0.0602% (0.80 1.0 1.00 0.02 0.02) = 0.000% HD3 PRO 35 - HA SER 27 20.02 +/- 0.82 0.132% * 0.0688% (0.92 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 45 - HA SER 88 23.37 +/- 3.00 0.102% * 0.0601% (0.80 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 818 (1.37, 4.38, 59.17 ppm): 16 chemical-shift based assignments, quality = 0.554, support = 0.518, residual support = 0.346: HB3 LYS+ 20 - HA SER 27 9.51 +/- 2.08 10.700% * 46.3708% (0.71 1.00 0.59 0.41) = 56.461% kept HD3 LYS+ 20 - HA SER 27 7.69 +/- 2.63 20.493% * 11.8703% (0.16 1.00 0.66 0.41) = 27.681% kept T HG3 LYS+ 81 - HA SER 88 16.50 +/- 2.81 3.119% * 13.3381% (0.61 10.00 0.02 0.02) = 4.734% kept QB ALA 11 - HA SER 88 10.56 +/- 4.10 15.516% * 1.8005% (0.82 1.00 0.02 0.02) = 3.179% kept QB ALA 11 - HA SER 27 11.26 +/- 3.63 13.951% * 1.5935% (0.73 1.00 0.02 0.02) = 2.530% kept HB3 LYS+ 20 - HA SER 88 12.69 +/- 2.03 4.969% * 1.7727% (0.81 1.00 0.02 0.02) = 1.002% kept HB3 LEU 17 - HA SER 88 13.34 +/- 2.53 5.035% * 1.5343% (0.70 1.00 0.02 0.02) = 0.879% kept T HG3 LYS+ 81 - HA SER 27 23.43 +/- 2.22 0.609% * 11.8049% (0.54 10.00 0.02 0.02) = 0.819% kept HB3 LEU 17 - HA SER 27 12.37 +/- 1.73 4.912% * 1.3579% (0.62 1.00 0.02 0.02) = 0.759% kept HD3 LYS+ 20 - HA SER 88 12.65 +/- 3.39 10.601% * 0.4089% (0.19 1.00 0.02 0.02) = 0.493% kept QG2 THR 39 - HA SER 88 16.84 +/- 2.84 2.890% * 1.4708% (0.67 1.00 0.02 0.02) = 0.484% kept HG13 ILE 68 - HA SER 27 13.44 +/- 2.29 3.760% * 0.9860% (0.45 1.00 0.02 0.02) = 0.422% kept HG2 LYS+ 78 - HA SER 88 21.78 +/- 2.26 1.024% * 1.7376% (0.79 1.00 0.02 0.02) = 0.202% kept QG2 THR 39 - HA SER 27 19.72 +/- 0.96 1.017% * 1.3017% (0.59 1.00 0.02 0.02) = 0.151% kept HG13 ILE 68 - HA SER 88 22.13 +/- 2.14 0.840% * 1.1141% (0.51 1.00 0.02 0.02) = 0.107% kept HG2 LYS+ 78 - HA SER 27 23.88 +/- 2.27 0.564% * 1.5378% (0.70 1.00 0.02 0.02) = 0.099% Distance limit 3.99 A violated in 14 structures by 1.82 A, kept. Not enough total support, support cutoff is 0.54 Peak unassigned. Peak 824 (0.89, 4.38, 59.13 ppm): 18 chemical-shift based assignments, quality = 0.771, support = 2.59, residual support = 19.0: * QG2 VAL 87 - HA SER 88 3.94 +/- 0.38 50.969% * 88.7720% (0.78 2.62 19.20) = 98.752% kept QD1 LEU 90 - HA SER 88 7.36 +/- 1.21 13.723% * 2.8565% (0.24 0.27 0.02) = 0.856% kept QG2 VAL 125 - HA SER 27 20.43 +/- 7.80 4.553% * 0.6208% (0.71 0.02 0.02) = 0.062% QG1 VAL 80 - HA SER 88 12.94 +/- 2.35 2.683% * 0.8429% (0.97 0.02 0.02) = 0.049% QG1 VAL 47 - HA SER 27 9.72 +/- 0.98 4.080% * 0.5197% (0.60 0.02 0.02) = 0.046% QG2 VAL 125 - HA SER 88 24.15 +/- 9.61 2.845% * 0.7328% (0.84 0.02 0.02) = 0.045% HG3 LYS+ 117 - HA SER 88 25.43 +/-10.92 3.654% * 0.4783% (0.55 0.02 0.02) = 0.038% QG2 VAL 87 - HA SER 27 13.65 +/- 3.44 2.260% * 0.5731% (0.66 0.02 0.02) = 0.028% QD1 LEU 67 - HA SER 27 12.27 +/- 1.99 2.113% * 0.4630% (0.53 0.02 0.02) = 0.021% QG2 ILE 100 - HA SER 27 10.98 +/- 2.18 4.608% * 0.1990% (0.23 0.02 0.02) = 0.020% QG1 VAL 47 - HA SER 88 16.15 +/- 1.98 1.058% * 0.6134% (0.71 0.02 0.02) = 0.014% QG1 VAL 80 - HA SER 27 15.72 +/- 1.59 0.871% * 0.7141% (0.82 0.02 0.02) = 0.014% QG2 VAL 40 - HA SER 88 16.62 +/- 1.81 0.840% * 0.6765% (0.78 0.02 0.02) = 0.012% QD1 LEU 90 - HA SER 27 16.02 +/- 4.52 2.654% * 0.1785% (0.21 0.02 0.02) = 0.010% QG2 VAL 40 - HA SER 27 16.27 +/- 1.43 0.771% * 0.5731% (0.66 0.02 0.02) = 0.010% QD1 LEU 67 - HA SER 88 16.80 +/- 2.10 0.802% * 0.5465% (0.63 0.02 0.02) = 0.010% HG3 LYS+ 117 - HA SER 27 21.90 +/- 6.36 1.068% * 0.4052% (0.47 0.02 0.02) = 0.009% QG2 ILE 100 - HA SER 88 20.46 +/- 2.29 0.451% * 0.2349% (0.27 0.02 0.02) = 0.002% Distance limit 3.79 A violated in 0 structures by 0.13 A, kept. Peak 827 (9.04, 0.95, 17.31 ppm): 2 chemical-shift based assignments, quality = 0.83, support = 4.09, residual support = 15.3: * HN GLY 30 - QG2 ILE 29 2.13 +/- 0.37 99.570% * 99.4782% (0.83 4.09 15.29) = 99.998% kept HN THR 79 - QG2 ILE 29 15.29 +/- 0.97 0.430% * 0.5218% (0.89 0.02 0.02) = 0.002% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 828 (7.85, 4.09, 58.60 ppm): 3 chemical-shift based assignments, quality = 0.388, support = 4.18, residual support = 31.1: * O HN LYS+ 63 - HA LYS+ 63 2.74 +/- 0.13 99.520% * 99.8381% (0.39 10.0 4.18 31.06) = 100.000% kept HN THR 38 - HA LYS+ 63 19.15 +/- 2.24 0.374% * 0.0920% (0.36 1.0 0.02 0.02) = 0.000% HD22 ASN 89 - HA LYS+ 63 28.82 +/- 2.77 0.106% * 0.0700% (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 829 (6.89, 0.94, 17.30 ppm): 3 chemical-shift based assignments, quality = 0.821, support = 3.92, residual support = 53.3: * QD PHE 21 - QG2 ILE 29 3.65 +/- 0.60 86.126% * 97.0269% (0.82 3.93 53.48) = 99.619% kept HD22 ASN 15 - QG2 ILE 29 8.62 +/- 1.79 12.071% * 2.5908% (0.97 0.09 0.02) = 0.373% kept HD21 ASN 119 - QG2 ILE 29 18.66 +/- 6.84 1.803% * 0.3823% (0.64 0.02 0.02) = 0.008% Distance limit 3.70 A violated in 0 structures by 0.19 A, kept. Peak 849 (4.31, 0.94, 17.30 ppm): 6 chemical-shift based assignments, quality = 0.958, support = 5.41, residual support = 81.1: * O T HA ILE 29 - QG2 ILE 29 2.57 +/- 0.30 91.106% * 99.4715% (0.96 10.0 10.00 5.41 81.12) = 99.990% kept T HA THR 106 - QG2 ILE 29 14.56 +/- 3.65 1.407% * 0.3132% (0.30 1.0 10.00 0.02 0.02) = 0.005% HA ALA 93 - QG2 ILE 29 10.81 +/- 1.79 2.796% * 0.1006% (0.97 1.0 1.00 0.02 0.02) = 0.003% HB3 CYS 121 - QG2 ILE 29 17.54 +/- 7.11 2.509% * 0.0226% (0.22 1.0 1.00 0.02 0.02) = 0.001% HA ASP- 36 - QG2 ILE 29 12.70 +/- 0.81 0.924% * 0.0575% (0.55 1.0 1.00 0.02 0.02) = 0.001% HA CYS 121 - QG2 ILE 29 17.92 +/- 6.63 1.258% * 0.0346% (0.33 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 851 (4.10, 1.48, 17.39 ppm): 6 chemical-shift based assignments, quality = 0.977, support = 2.3, residual support = 15.1: * O T HA ALA 70 - QB ALA 70 2.13 +/- 0.01 99.129% * 98.7528% (0.98 10.0 10.00 2.30 15.14) = 99.997% kept T HA LYS+ 63 - QB ALA 70 16.91 +/- 1.39 0.210% * 0.9853% (0.97 1.0 10.00 0.02 0.02) = 0.002% HA THR 24 - QB ALA 70 16.77 +/- 1.29 0.214% * 0.0791% (0.78 1.0 1.00 0.02 0.02) = 0.000% HA THR 46 - QB ALA 70 17.14 +/- 1.09 0.197% * 0.0825% (0.82 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 49 - QB ALA 70 19.13 +/- 0.97 0.139% * 0.0783% (0.77 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 53 - QB ALA 70 21.18 +/- 1.93 0.111% * 0.0220% (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 865 (2.39, 0.94, 17.31 ppm): 5 chemical-shift based assignments, quality = 0.753, support = 1.48, residual support = 9.27: T HB3 GLU- 50 - QG2 ILE 29 3.17 +/- 1.99 46.876% * 29.8879% (0.70 10.00 0.56 3.81) = 57.891% kept * HB3 ASP- 28 - QG2 ILE 29 5.76 +/- 0.80 17.145% * 32.0847% (0.96 1.00 4.44 30.78) = 22.730% kept T HG2 PRO 112 - QG2 ILE 29 12.42 +/- 4.97 12.093% * 36.9293% (0.68 10.00 0.72 0.16) = 18.453% kept HG3 GLU- 50 - QG2 ILE 29 4.25 +/- 1.66 23.332% * 0.9575% (0.17 1.00 0.75 3.81) = 0.923% kept HB2 LYS+ 78 - QG2 ILE 29 15.77 +/- 1.02 0.554% * 0.1407% (0.93 1.00 0.02 0.02) = 0.003% Distance limit 3.68 A violated in 0 structures by 0.08 A, kept. Peak 885 (2.10, 2.14, 16.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 886 (2.09, 2.09, 17.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 898 (1.92, 0.95, 17.32 ppm): 13 chemical-shift based assignments, quality = 0.955, support = 5.4, residual support = 79.6: * O T HB ILE 29 - QG2 ILE 29 2.12 +/- 0.01 73.995% * 68.8386% (0.96 10.0 10.00 5.51 81.12) = 97.870% kept T HB2 LEU 23 - QG2 ILE 29 6.79 +/- 0.89 2.812% * 22.3056% (0.99 1.0 10.00 0.63 13.33) = 1.205% kept T HG2 PRO 112 - QG2 ILE 29 12.42 +/- 4.97 5.775% * 8.2478% (0.32 1.0 10.00 0.72 0.16) = 0.915% kept HB2 PRO 112 - QG2 ILE 29 12.99 +/- 4.98 1.733% * 0.0522% (0.73 1.0 1.00 0.02 0.16) = 0.002% HB3 LYS+ 55 - QG2 ILE 29 7.88 +/- 1.95 5.316% * 0.0159% (0.22 1.0 1.00 0.02 0.02) = 0.002% HG3 PRO 31 - QG2 ILE 29 6.36 +/- 1.10 5.178% * 0.0141% (0.20 1.0 1.00 0.02 0.02) = 0.001% HB3 ARG+ 53 - QG2 ILE 29 9.18 +/- 1.34 1.845% * 0.0293% (0.41 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 10 - QG2 ILE 29 10.25 +/- 2.16 1.102% * 0.0490% (0.68 1.0 1.00 0.02 0.02) = 0.001% T HB2 GLU- 75 - QG2 ILE 29 16.19 +/- 1.44 0.185% * 0.2677% (0.37 1.0 10.00 0.02 0.02) = 0.001% HB2 PRO 116 - QG2 ILE 29 15.77 +/- 6.02 0.524% * 0.0490% (0.68 1.0 1.00 0.02 0.02) = 0.000% HB3 GLN 102 - QG2 ILE 29 13.23 +/- 1.89 0.389% * 0.0490% (0.68 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 63 - QG2 ILE 29 15.55 +/- 2.36 0.301% * 0.0619% (0.86 1.0 1.00 0.02 0.02) = 0.000% HB3 CYS 123 - QG2 ILE 29 18.78 +/- 7.12 0.847% * 0.0198% (0.28 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 901 (1.79, 4.09, 58.63 ppm): 12 chemical-shift based assignments, quality = 0.679, support = 3.33, residual support = 31.1: O HG3 LYS+ 63 - HA LYS+ 63 2.74 +/- 0.43 55.175% * 46.8146% (0.64 10.0 1.00 2.96 31.06) = 53.324% kept * O T HB3 LYS+ 63 - HA LYS+ 63 2.97 +/- 0.16 42.739% * 52.9007% (0.72 10.0 10.00 3.76 31.06) = 46.675% kept HG3 ARG+ 53 - HA LYS+ 63 17.27 +/- 3.67 0.437% * 0.0392% (0.54 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 108 - HA LYS+ 63 20.10 +/- 5.16 0.241% * 0.0529% (0.72 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 31 - HA LYS+ 63 23.58 +/- 3.01 0.106% * 0.0484% (0.66 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 117 - HA LYS+ 63 21.51 +/- 7.28 0.410% * 0.0107% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 109 - HA LYS+ 63 21.91 +/- 4.90 0.172% * 0.0242% (0.33 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 72 - HA LYS+ 63 18.29 +/- 2.34 0.195% * 0.0184% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 18 - HA LYS+ 63 21.67 +/- 2.63 0.121% * 0.0242% (0.33 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 108 - HA LYS+ 63 20.76 +/- 5.41 0.225% * 0.0120% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB2 ARG+ 84 - HA LYS+ 63 22.90 +/- 2.17 0.093% * 0.0284% (0.39 1.0 1.00 0.02 0.02) = 0.000% HG2 ARG+ 84 - HA LYS+ 63 23.22 +/- 1.78 0.087% * 0.0263% (0.36 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 905 (1.74, 0.95, 17.40 ppm): 6 chemical-shift based assignments, quality = 0.489, support = 0.838, residual support = 27.8: T HB2 LEU 17 - QG2 ILE 29 3.55 +/- 1.19 39.296% * 84.6153% (0.49 10.00 0.84 30.68) = 89.716% kept HB2 GLN 16 - QG2 ILE 29 4.27 +/- 2.16 36.032% * 8.2602% (0.42 1.00 0.96 0.02) = 8.031% kept HB3 LEU 23 - QG2 ILE 29 6.65 +/- 0.96 12.724% * 6.3104% (0.78 1.00 0.39 13.33) = 2.167% kept HB2 LYS+ 117 - QG2 ILE 29 15.73 +/- 6.25 4.542% * 0.3072% (0.74 1.00 0.02 0.02) = 0.038% HB ILE 48 - QG2 ILE 29 8.63 +/- 1.07 3.492% * 0.3629% (0.88 1.00 0.02 0.02) = 0.034% HD3 PRO 59 - QG2 ILE 29 9.77 +/- 1.31 3.914% * 0.1440% (0.35 1.00 0.02 0.02) = 0.015% Distance limit 3.67 A violated in 1 structures by 0.12 A, kept. Peak 910 (1.58, 0.95, 17.36 ppm): 12 chemical-shift based assignments, quality = 0.609, support = 5.22, residual support = 45.2: T HG LEU 17 - QG2 ILE 29 2.86 +/- 1.85 34.779% * 58.0347% (0.75 1.0 10.00 5.15 30.68) = 71.175% kept * O HG12 ILE 29 - QG2 ILE 29 2.98 +/- 0.28 17.668% * 25.9034% (0.33 10.0 1.00 5.39 81.12) = 16.139% kept O HG13 ILE 29 - QG2 ILE 29 2.80 +/- 0.35 23.859% * 15.0282% (0.19 10.0 1.00 5.40 81.12) = 12.644% kept HD3 LYS+ 32 - QG2 ILE 29 4.77 +/- 1.41 11.808% * 0.0285% (0.37 1.0 1.00 0.02 0.02) = 0.012% HB3 LYS+ 32 - QG2 ILE 29 5.24 +/- 1.15 4.506% * 0.0659% (0.85 1.0 1.00 0.02 0.02) = 0.010% HB ILE 19 - QG2 ILE 29 5.03 +/- 0.62 3.807% * 0.0608% (0.78 1.0 1.00 0.02 0.02) = 0.008% T QB ALA 42 - QG2 ILE 29 9.00 +/- 0.59 0.641% * 0.2590% (0.33 1.0 10.00 0.02 0.02) = 0.006% T HD3 LYS+ 60 - QG2 ILE 29 13.42 +/- 1.57 0.189% * 0.5216% (0.67 1.0 10.00 0.02 0.02) = 0.003% HB3 PRO 52 - QG2 ILE 29 6.88 +/- 0.92 1.654% * 0.0189% (0.24 1.0 1.00 0.02 22.18) = 0.001% HB3 LEU 90 - QG2 ILE 29 11.71 +/- 2.72 0.383% * 0.0211% (0.27 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 110 - QG2 ILE 29 14.94 +/- 3.99 0.598% * 0.0117% (0.15 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 81 - QG2 ILE 29 16.17 +/- 0.99 0.108% * 0.0461% (0.59 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 911 (1.50, 4.07, 58.65 ppm): 5 chemical-shift based assignments, quality = 0.111, support = 0.02, residual support = 0.02: T QB ALA 70 - HA LYS+ 63 16.91 +/- 1.39 7.350% * 57.8186% (0.09 10.00 0.02 0.02) = 39.621% kept HB3 LYS+ 44 - HA LYS+ 63 7.11 +/- 2.40 70.511% * 5.3019% (0.08 1.00 0.02 0.02) = 34.856% kept HD3 LYS+ 108 - HA LYS+ 63 20.76 +/- 6.11 8.879% * 12.8678% (0.20 1.00 0.02 0.02) = 10.652% kept HB2 LYS+ 72 - HA LYS+ 63 17.32 +/- 2.05 6.951% * 12.4459% (0.19 1.00 0.02 0.02) = 8.066% kept HG3 LYS+ 72 - HA LYS+ 63 18.33 +/- 2.19 6.310% * 11.5659% (0.18 1.00 0.02 0.02) = 6.804% kept Distance limit 3.93 A violated in 15 structures by 3.27 A, eliminated. Peak unassigned. Peak 913 (1.48, 1.48, 17.38 ppm): 1 diagonal assignment: * QB ALA 70 - QB ALA 70 (0.98) kept Peak 920 (1.15, 1.15, 17.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 923 (0.95, 0.94, 17.31 ppm): 1 diagonal assignment: * QG2 ILE 29 - QG2 ILE 29 (0.99) kept Peak 926 (9.08, 4.13, 58.46 ppm): 4 chemical-shift based assignments, quality = 0.512, support = 5.12, residual support = 47.6: * O HN GLU- 54 - HA ARG+ 53 3.52 +/- 0.06 84.730% * 99.7710% (0.51 10.0 5.12 47.65) = 99.988% kept HN LYS+ 66 - HA LYS+ 63 7.26 +/- 1.11 11.725% * 0.0611% (0.31 1.0 0.02 0.02) = 0.008% HN LYS+ 66 - HA ARG+ 53 14.59 +/- 2.30 1.490% * 0.1148% (0.59 1.0 0.02 0.02) = 0.002% HN GLU- 54 - HA LYS+ 63 16.72 +/- 3.30 2.056% * 0.0531% (0.27 1.0 0.02 0.02) = 0.001% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 927 (8.97, 0.02, 16.80 ppm): 6 chemical-shift based assignments, quality = 0.866, support = 5.66, residual support = 82.1: * HN ILE 19 - QG2 ILE 19 3.72 +/- 0.22 31.419% * 55.9426% (0.96 6.63 122.93) = 64.909% kept HN MET 97 - QG2 ILE 19 4.05 +/- 0.77 26.771% * 28.6242% (0.80 4.05 6.65) = 28.299% kept HN THR 96 - QG2 ILE 19 4.83 +/- 0.85 15.730% * 6.7868% (0.19 4.05 1.58) = 3.942% kept HN PHE 21 - QG2 ILE 19 4.97 +/- 0.73 15.120% * 3.0963% (0.13 2.70 11.18) = 1.729% kept HN LEU 17 - QG2 ILE 19 6.86 +/- 0.67 5.433% * 3.4187% (0.62 0.62 29.80) = 0.686% kept HN ARG+ 22 - QG2 ILE 19 6.71 +/- 0.60 5.526% * 2.1315% (0.24 1.01 0.02) = 0.435% kept Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 928 (8.61, 0.02, 16.86 ppm): 4 chemical-shift based assignments, quality = 0.722, support = 6.81, residual support = 46.0: * HN LYS+ 20 - QG2 ILE 19 2.39 +/- 0.54 74.499% * 93.8371% (0.73 6.88 46.43) = 98.982% kept HN SER 85 - QG2 ILE 19 4.99 +/- 0.73 14.103% * 3.9227% (0.45 0.47 0.02) = 0.783% kept HN VAL 80 - QG2 ILE 19 6.46 +/- 0.64 7.513% * 2.1744% (0.15 0.75 1.72) = 0.231% kept HN THR 39 - QG2 ILE 19 7.16 +/- 0.63 3.885% * 0.0658% (0.17 0.02 0.02) = 0.004% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 929 (8.44, 4.13, 58.51 ppm): 12 chemical-shift based assignments, quality = 0.657, support = 5.1, residual support = 52.9: * O HN ARG+ 53 - HA ARG+ 53 2.79 +/- 0.07 82.294% * 99.4861% (0.66 10.0 5.10 52.89) = 99.989% kept HN GLU- 107 - HA ARG+ 53 15.89 +/- 4.91 8.587% * 0.0489% (0.32 1.0 0.02 0.02) = 0.005% HN CYS 123 - HA ARG+ 53 19.30 +/- 9.21 1.754% * 0.0945% (0.62 1.0 0.02 0.02) = 0.002% HN LYS+ 117 - HA ARG+ 53 17.45 +/- 7.96 3.625% * 0.0362% (0.24 1.0 0.02 0.02) = 0.002% HN LEU 74 - HA LYS+ 63 13.14 +/- 2.08 0.950% * 0.0531% (0.35 1.0 0.02 0.02) = 0.001% HN ARG+ 53 - HA LYS+ 63 16.53 +/- 3.37 0.986% * 0.0453% (0.30 1.0 0.02 0.02) = 0.001% HN LEU 74 - HA ARG+ 53 20.51 +/- 2.00 0.234% * 0.1167% (0.77 1.0 0.02 0.02) = 0.000% HN CYS 123 - HA LYS+ 63 25.69 +/- 7.49 0.282% * 0.0430% (0.28 1.0 0.02 0.02) = 0.000% HN LYS+ 117 - HA LYS+ 63 20.99 +/- 7.07 0.677% * 0.0165% (0.11 1.0 0.02 0.02) = 0.000% HN GLU- 107 - HA LYS+ 63 19.70 +/- 4.19 0.331% * 0.0222% (0.15 1.0 0.02 0.02) = 0.000% HN GLY 92 - HA ARG+ 53 22.96 +/- 2.83 0.185% * 0.0258% (0.17 1.0 0.02 0.02) = 0.000% HN GLY 92 - HA LYS+ 63 27.51 +/- 2.53 0.095% * 0.0117% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 930 (7.34, 0.02, 16.81 ppm): 7 chemical-shift based assignments, quality = 0.81, support = 4.44, residual support = 77.7: * QE PHE 34 - QG2 ILE 19 3.61 +/- 0.60 34.855% * 39.6658% (0.93 4.41 77.72) = 52.326% kept QD PHE 34 - QG2 ILE 19 3.71 +/- 0.50 31.950% * 25.6065% (0.55 4.85 77.72) = 30.963% kept HZ PHE 34 - QG2 ILE 19 5.10 +/- 0.83 12.803% * 34.3405% (0.93 3.81 77.72) = 16.640% kept HN ARG+ 84 - QG2 ILE 19 6.14 +/- 1.05 11.530% * 0.0836% (0.43 0.02 0.02) = 0.036% HN VAL 47 - QG2 ILE 19 6.72 +/- 0.77 6.677% * 0.0908% (0.47 0.02 0.02) = 0.023% HZ2 TRP 51 - QG2 ILE 19 11.07 +/- 1.31 1.507% * 0.1800% (0.93 0.02 0.02) = 0.010% HE22 GLN 102 - QG2 ILE 19 14.25 +/- 2.05 0.677% * 0.0327% (0.17 0.02 0.02) = 0.001% Distance limit 4.03 A violated in 0 structures by 0.01 A, kept. Peak 931 (4.87, 0.02, 16.86 ppm): 3 chemical-shift based assignments, quality = 0.645, support = 5.88, residual support = 119.7: * O HA ILE 19 - QG2 ILE 19 2.21 +/- 0.27 87.461% * 83.2564% (0.65 10.0 5.91 122.93) = 97.311% kept HA THR 96 - QG2 ILE 19 4.69 +/- 0.77 12.095% * 16.6361% (0.57 1.0 4.57 1.58) = 2.689% kept HA ASP- 115 - QG2 ILE 19 17.99 +/- 5.79 0.444% * 0.1075% (0.84 1.0 0.02 0.02) = 0.001% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 933 (4.12, 4.12, 58.42 ppm): 2 diagonal assignments: * HA ARG+ 53 - HA ARG+ 53 (0.47) kept HA LYS+ 63 - HA LYS+ 63 (0.24) kept Peak 934 (3.74, 3.73, 58.36 ppm): 1 diagonal assignment: * HA LEU 43 - HA LEU 43 (0.93) kept Peak 935 (2.25, 0.02, 16.85 ppm): 14 chemical-shift based assignments, quality = 0.581, support = 0.693, residual support = 1.63: HB VAL 80 - QG2 ILE 19 4.22 +/- 0.56 56.775% * 47.8536% (0.57 1.00 0.75 1.72) = 91.594% kept T HG3 GLN 16 - QG2 ILE 19 9.35 +/- 1.06 7.242% * 16.3672% (0.73 10.00 0.02 1.27) = 3.996% kept HB3 ASN 15 - QG2 ILE 19 10.63 +/- 1.01 4.658% * 18.1293% (0.90 1.00 0.18 0.02) = 2.847% kept HB3 GLU- 45 - QG2 ILE 19 9.77 +/- 0.59 5.113% * 1.4581% (0.65 1.00 0.02 0.02) = 0.251% kept HG2 PRO 112 - QG2 ILE 19 14.98 +/- 4.69 3.193% * 2.2268% (0.99 1.00 0.02 0.02) = 0.240% kept HG3 GLU- 10 - QG2 ILE 19 13.42 +/- 2.56 3.611% * 1.7225% (0.76 1.00 0.02 0.02) = 0.210% kept T HG3 GLN 102 - QG2 ILE 19 15.23 +/- 1.14 1.443% * 3.9474% (0.17 10.00 0.02 0.02) = 0.192% kept HG3 GLU- 75 - QG2 ILE 19 11.68 +/- 1.60 4.747% * 1.0971% (0.49 1.00 0.02 0.02) = 0.176% kept HG3 GLU- 107 - QG2 ILE 19 16.68 +/- 4.34 2.041% * 2.1322% (0.94 1.00 0.02 0.02) = 0.147% kept HG3 GLU- 54 - QG2 ILE 19 15.05 +/- 1.69 1.497% * 2.0214% (0.90 1.00 0.02 0.02) = 0.102% kept HB3 LYS+ 117 - QG2 ILE 19 18.19 +/- 6.77 2.339% * 1.0971% (0.49 1.00 0.02 0.02) = 0.087% HB3 PRO 112 - QG2 ILE 19 15.48 +/- 4.78 2.282% * 0.8232% (0.36 1.00 0.02 0.02) = 0.063% HB2 PRO 52 - QG2 ILE 19 12.28 +/- 1.08 2.882% * 0.5620% (0.25 1.00 0.02 0.02) = 0.055% HG3 GLU- 109 - QG2 ILE 19 17.07 +/- 4.66 2.177% * 0.5620% (0.25 1.00 0.02 0.02) = 0.041% Reference assignment not found: HG3 MET 97 - QG2 ILE 19 Distance limit 3.90 A violated in 0 structures by 0.37 A, kept. Peak 938 (1.90, 4.13, 58.43 ppm): 26 chemical-shift based assignments, quality = 0.594, support = 4.06, residual support = 52.3: * O HB3 ARG+ 53 - HA ARG+ 53 2.79 +/- 0.20 37.755% * 91.6065% (0.61 10.0 4.11 52.89) = 97.328% kept HD3 LYS+ 63 - HA LYS+ 63 3.62 +/- 0.81 24.249% * 3.3506% (0.20 1.0 2.23 31.06) = 2.286% kept HD3 PRO 52 - HA ARG+ 53 6.52 +/- 0.53 3.129% * 3.9994% (0.20 1.0 2.68 24.88) = 0.352% kept HG2 PRO 112 - HA ARG+ 53 13.64 +/- 7.02 13.720% * 0.0255% (0.17 1.0 0.02 0.02) = 0.010% HB2 LEU 23 - HA ARG+ 53 8.94 +/- 2.16 8.486% * 0.0269% (0.18 1.0 0.02 0.02) = 0.006% HB2 PRO 112 - HA ARG+ 53 14.35 +/- 6.87 1.521% * 0.0843% (0.56 1.0 0.02 0.02) = 0.004% HB3 CYS 123 - HA ARG+ 53 20.70 +/- 9.67 0.704% * 0.0966% (0.64 1.0 0.02 0.02) = 0.002% HB2 PRO 112 - HA LYS+ 63 17.48 +/- 7.33 1.238% * 0.0496% (0.33 1.0 0.02 0.02) = 0.002% HB3 GLN 16 - HA ARG+ 53 13.02 +/- 2.78 0.599% * 0.0916% (0.61 1.0 0.02 0.02) = 0.002% HD3 LYS+ 63 - HA ARG+ 53 16.86 +/- 4.08 1.048% * 0.0509% (0.34 1.0 0.02 0.02) = 0.002% HB3 GLN 102 - HA ARG+ 53 14.07 +/- 3.24 0.616% * 0.0703% (0.46 1.0 0.02 0.02) = 0.001% HB3 GLN 102 - HA LYS+ 63 13.78 +/- 5.25 0.968% * 0.0414% (0.27 1.0 0.02 0.02) = 0.001% HG3 LYS+ 120 - HA ARG+ 53 21.10 +/- 8.81 0.629% * 0.0509% (0.34 1.0 0.02 0.02) = 0.001% HB3 ARG+ 53 - HA LYS+ 63 17.03 +/- 3.93 0.455% * 0.0539% (0.36 1.0 0.02 0.02) = 0.001% HB ILE 29 - HA ARG+ 53 11.06 +/- 1.79 1.477% * 0.0149% (0.10 1.0 0.02 0.02) = 0.001% HG2 GLU- 18 - HA ARG+ 53 17.83 +/- 1.98 0.188% * 0.0916% (0.61 1.0 0.02 0.02) = 0.000% HD3 PRO 52 - HA LYS+ 63 15.32 +/- 2.66 0.919% * 0.0176% (0.12 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - HA LYS+ 63 17.64 +/- 6.27 1.019% * 0.0150% (0.10 1.0 0.02 0.02) = 0.000% HB3 GLN 16 - HA LYS+ 63 20.49 +/- 3.41 0.175% * 0.0539% (0.36 1.0 0.02 0.02) = 0.000% HB3 CYS 123 - HA LYS+ 63 27.18 +/- 7.60 0.116% * 0.0569% (0.38 1.0 0.02 0.02) = 0.000% HG2 GLU- 18 - HA LYS+ 63 21.92 +/- 2.57 0.114% * 0.0539% (0.36 1.0 0.02 0.02) = 0.000% HB2 LEU 23 - HA LYS+ 63 15.46 +/- 2.42 0.318% * 0.0159% (0.10 1.0 0.02 0.02) = 0.000% HG3 LYS+ 120 - HA LYS+ 63 26.60 +/- 6.23 0.112% * 0.0300% (0.20 1.0 0.02 0.02) = 0.000% HB ILE 29 - HA LYS+ 63 16.56 +/- 2.33 0.292% * 0.0088% (0.06 1.0 0.02 0.02) = 0.000% HB3 ARG+ 84 - HA ARG+ 53 23.47 +/- 2.33 0.072% * 0.0269% (0.18 1.0 0.02 0.02) = 0.000% HB3 ARG+ 84 - HA LYS+ 63 23.01 +/- 2.39 0.079% * 0.0159% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 940 (1.65, 0.02, 16.87 ppm): 13 chemical-shift based assignments, quality = 0.416, support = 1.64, residual support = 6.55: T HB3 MET 97 - QG2 ILE 19 3.16 +/- 0.62 43.162% * 83.2570% (0.41 10.00 1.65 6.65) = 98.567% kept HG2 ARG+ 22 - QG2 ILE 19 8.70 +/- 1.41 3.050% * 14.4082% (0.98 1.00 1.20 0.02) = 1.205% kept T HB3 LYS+ 66 - QG2 ILE 19 10.57 +/- 1.63 2.361% * 1.3890% (0.56 10.00 0.02 0.02) = 0.090% HG LEU 43 - QG2 ILE 19 3.76 +/- 0.74 30.358% * 0.0837% (0.34 1.00 0.02 0.02) = 0.070% HG3 ARG+ 84 - QG2 ILE 19 6.14 +/- 0.68 7.163% * 0.1875% (0.76 1.00 0.02 0.02) = 0.037% HG LEU 23 - QG2 ILE 19 9.06 +/- 0.79 2.298% * 0.1100% (0.45 1.00 0.02 0.02) = 0.007% HB ILE 68 - QG2 ILE 19 8.76 +/- 0.94 2.484% * 0.0837% (0.34 1.00 0.02 0.02) = 0.006% HG12 ILE 101 - QG2 ILE 19 10.76 +/- 1.91 1.793% * 0.0921% (0.37 1.00 0.02 0.02) = 0.005% HB VAL 122 - QG2 ILE 19 19.45 +/- 7.52 1.819% * 0.0837% (0.34 1.00 0.02 0.02) = 0.004% HB ILE 100 - QG2 ILE 19 11.41 +/- 0.92 1.101% * 0.1291% (0.52 1.00 0.02 0.02) = 0.004% HB3 LYS+ 81 - QG2 ILE 19 8.87 +/- 0.59 2.330% * 0.0546% (0.22 1.00 0.02 0.02) = 0.003% HG3 LYS+ 78 - QG2 ILE 19 10.45 +/- 1.31 1.559% * 0.0379% (0.15 1.00 0.02 0.02) = 0.002% HB3 MET 126 - QG2 ILE 19 25.07 +/- 8.95 0.520% * 0.0837% (0.34 1.00 0.02 0.02) = 0.001% Reference assignment not found: HG13 ILE 19 - QG2 ILE 19 Distance limit 3.18 A violated in 0 structures by 0.23 A, kept. Peak 941 (1.16, 3.74, 58.38 ppm): 5 chemical-shift based assignments, quality = 0.951, support = 4.89, residual support = 200.3: * O T HB2 LEU 43 - HA LEU 43 2.64 +/- 0.12 93.745% * 99.1290% (0.95 10.0 10.00 4.89 200.30) = 99.977% kept T HB2 LEU 74 - HA LEU 43 8.43 +/- 0.48 3.024% * 0.6230% (0.60 1.0 10.00 0.02 0.02) = 0.020% HG3 PRO 59 - HA LEU 43 12.79 +/- 1.57 0.989% * 0.1018% (0.98 1.0 1.00 0.02 0.02) = 0.001% QB ALA 33 - HA LEU 43 10.01 +/- 0.60 1.813% * 0.0540% (0.52 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 106 - HA LEU 43 18.08 +/- 3.40 0.429% * 0.0921% (0.88 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 942 (1.09, 0.02, 16.90 ppm): 3 chemical-shift based assignments, quality = 0.806, support = 3.91, residual support = 44.2: * T QG2 THR 95 - QG2 ILE 19 2.19 +/- 0.63 94.418% * 99.7291% (0.81 10.00 3.91 44.17) = 99.994% kept QG2 THR 79 - QG2 ILE 19 7.22 +/- 0.56 4.667% * 0.0867% (0.70 1.00 0.02 0.02) = 0.004% T QG2 THR 61 - QG2 ILE 19 12.66 +/- 1.03 0.915% * 0.1842% (0.15 10.00 0.02 0.02) = 0.002% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 945 (0.69, 0.02, 16.84 ppm): 10 chemical-shift based assignments, quality = 0.984, support = 6.56, residual support = 120.5: T QD1 ILE 19 - QG2 ILE 19 2.15 +/- 0.54 55.331% * 43.9460% (1.00 1.0 10.00 6.71 122.93) = 67.200% kept * O T HG12 ILE 19 - QG2 ILE 19 3.05 +/- 0.24 26.234% * 42.5053% (0.96 10.0 10.00 6.40 122.93) = 30.817% kept QG2 VAL 94 - QG2 ILE 19 5.26 +/- 0.69 6.109% * 8.5871% (0.98 1.0 1.00 3.98 0.38) = 1.450% kept QG2 THR 96 - QG2 ILE 19 5.66 +/- 0.61 3.999% * 4.7715% (0.57 1.0 1.00 3.83 1.58) = 0.527% kept QG2 ILE 68 - QG2 ILE 19 8.57 +/- 0.82 1.193% * 0.0432% (0.98 1.0 1.00 0.02 0.02) = 0.001% QG2 ILE 101 - QG2 ILE 19 9.79 +/- 1.49 1.157% * 0.0394% (0.89 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 62 - QG2 ILE 19 10.46 +/- 2.36 1.514% * 0.0232% (0.53 1.0 1.00 0.02 0.02) = 0.001% QG2 ILE 48 - QG2 ILE 19 10.11 +/- 0.62 0.649% * 0.0438% (0.99 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 65 - QG2 ILE 19 9.21 +/- 0.85 0.816% * 0.0337% (0.76 1.0 1.00 0.02 0.02) = 0.001% HG LEU 74 - QG2 ILE 19 6.45 +/- 1.43 2.998% * 0.0068% (0.15 1.0 1.00 0.02 0.02) = 0.001% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 946 (0.18, 0.03, 16.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 947 (0.02, 0.02, 16.85 ppm): 1 diagonal assignment: * QG2 ILE 19 - QG2 ILE 19 (1.00) kept Peak 948 (-0.11, 3.73, 58.40 ppm): 1 chemical-shift based assignment, quality = 0.947, support = 5.27, residual support = 200.3: * T QD1 LEU 43 - HA LEU 43 1.87 +/- 0.13 100.000% *100.0000% (0.95 10.00 5.27 200.30) = 100.000% kept Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 949 (-0.25, 0.03, 16.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 950 (8.25, 0.72, 16.73 ppm): 9 chemical-shift based assignments, quality = 0.48, support = 6.34, residual support = 46.1: * HN SER 49 - QG2 ILE 48 3.38 +/- 0.56 63.379% * 72.3408% (0.46 7.03 53.31) = 86.383% kept HN GLY 58 - QG2 ILE 48 6.38 +/- 2.25 27.740% * 25.9610% (0.59 1.97 0.46) = 13.569% kept HN LEU 67 - QG2 ILE 48 10.21 +/- 1.20 3.228% * 0.3035% (0.68 0.02 0.02) = 0.018% HN ASP- 115 - QG2 ILE 48 15.63 +/- 6.10 2.601% * 0.3152% (0.71 0.02 0.02) = 0.015% HN THR 106 - QG2 ILE 48 16.59 +/- 3.44 0.886% * 0.3354% (0.75 0.02 0.02) = 0.006% HN GLU- 12 - QG2 ILE 48 16.11 +/- 2.34 0.755% * 0.3354% (0.75 0.02 0.02) = 0.005% HN LYS+ 81 - QG2 ILE 48 16.91 +/- 0.76 0.549% * 0.3035% (0.68 0.02 0.02) = 0.003% HN VAL 94 - QG2 ILE 48 17.33 +/- 1.47 0.536% * 0.0492% (0.11 0.02 0.02) = 0.000% HN ASN 89 - QG2 ILE 48 19.73 +/- 2.11 0.326% * 0.0561% (0.13 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 951 (7.31, 0.71, 16.70 ppm): 7 chemical-shift based assignments, quality = 0.578, support = 7.57, residual support = 175.6: * HN ILE 48 - QG2 ILE 48 3.60 +/- 0.24 63.404% * 53.3829% (0.56 7.92 202.84) = 83.000% kept HN VAL 47 - QG2 ILE 48 5.83 +/- 0.39 14.989% * 46.1469% (0.66 5.87 42.44) = 16.962% kept QD PHE 34 - QG2 ILE 48 9.55 +/- 0.95 3.683% * 0.1425% (0.60 0.02 0.02) = 0.013% HZ2 TRP 51 - QG2 ILE 48 8.33 +/- 1.33 6.922% * 0.0546% (0.23 0.02 0.02) = 0.009% QE PHE 34 - QG2 ILE 48 8.25 +/- 0.80 5.541% * 0.0546% (0.23 0.02 0.02) = 0.007% HZ PHE 34 - QG2 ILE 48 8.61 +/- 0.96 4.919% * 0.0546% (0.23 0.02 0.02) = 0.007% HN ARG+ 84 - QG2 ILE 48 17.89 +/- 0.81 0.543% * 0.1639% (0.68 0.02 0.02) = 0.002% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 952 (4.37, 0.72, 16.75 ppm): 9 chemical-shift based assignments, quality = 0.759, support = 1.34, residual support = 7.61: HA LYS+ 60 - QG2 ILE 48 5.56 +/- 2.02 26.169% * 50.3969% (0.74 1.50 4.68) = 49.376% kept * HB THR 61 - QG2 ILE 48 4.93 +/- 0.97 29.173% * 44.1565% (0.80 1.22 10.98) = 48.228% kept HA ASN 57 - QG2 ILE 48 7.22 +/- 3.34 23.591% * 2.1316% (0.12 0.38 0.02) = 1.883% kept HA TRP 51 - QG2 ILE 48 6.65 +/- 0.89 14.252% * 0.6875% (0.76 0.02 0.02) = 0.367% kept HA2 GLY 26 - QG2 ILE 48 13.37 +/- 1.98 1.986% * 0.7013% (0.78 0.02 0.02) = 0.052% HA ALA 37 - QG2 ILE 48 15.24 +/- 1.28 1.877% * 0.6070% (0.67 0.02 0.02) = 0.043% HA SER 27 - QG2 ILE 48 14.35 +/- 1.45 1.406% * 0.5819% (0.64 0.02 0.02) = 0.031% HA SER 88 - QG2 ILE 48 20.35 +/- 2.75 0.909% * 0.3258% (0.36 0.02 0.02) = 0.011% HA ALA 91 - QG2 ILE 48 20.78 +/- 2.56 0.636% * 0.4114% (0.46 0.02 0.02) = 0.010% Distance limit 3.47 A violated in 4 structures by 0.56 A, kept. Peak 953 (3.44, 0.72, 16.73 ppm): 5 chemical-shift based assignments, quality = 0.792, support = 6.23, residual support = 165.9: * O T HA ILE 48 - QG2 ILE 48 2.46 +/- 0.26 77.126% * 51.3508% (0.80 10.0 10.00 7.14 202.84) = 79.716% kept T HA VAL 62 - QG2 ILE 48 5.10 +/- 1.45 20.834% * 48.3604% (0.75 1.0 10.00 2.65 20.81) = 20.280% kept T HA VAL 40 - QG2 ILE 48 11.60 +/- 0.56 0.865% * 0.2550% (0.40 1.0 10.00 0.02 0.02) = 0.004% HA VAL 80 - QG2 ILE 48 14.59 +/- 0.61 0.439% * 0.0235% (0.37 1.0 1.00 0.02 0.02) = 0.000% HD3 PRO 31 - QG2 ILE 48 12.91 +/- 2.04 0.735% * 0.0104% (0.16 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 954 (1.74, 0.72, 16.71 ppm): 6 chemical-shift based assignments, quality = 0.773, support = 6.52, residual support = 191.0: * O T HB ILE 48 - QG2 ILE 48 2.11 +/- 0.02 81.865% * 72.8581% (0.80 10.0 10.00 6.83 202.84) = 94.140% kept T HD3 PRO 59 - QG2 ILE 48 6.00 +/- 2.09 14.296% * 25.8969% (0.39 1.0 10.00 1.45 0.89) = 5.843% kept T HB2 LEU 17 - QG2 ILE 48 10.16 +/- 2.34 1.061% * 0.4755% (0.52 1.0 10.00 0.02 0.02) = 0.008% T HB3 LEU 23 - QG2 ILE 48 10.82 +/- 1.24 0.706% * 0.6786% (0.74 1.0 10.00 0.02 0.02) = 0.008% HB2 LYS+ 117 - QG2 ILE 48 15.47 +/- 6.59 1.164% * 0.0659% (0.72 1.0 1.00 0.02 0.02) = 0.001% HB2 GLN 16 - QG2 ILE 48 11.42 +/- 3.08 0.907% * 0.0251% (0.27 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 955 (1.47, 0.72, 16.70 ppm): 7 chemical-shift based assignments, quality = 0.521, support = 6.3, residual support = 191.4: * O HG13 ILE 48 - QG2 ILE 48 3.02 +/- 0.24 58.175% * 69.3446% (0.52 10.0 1.00 6.59 202.84) = 94.341% kept HG2 PRO 59 - QG2 ILE 48 6.53 +/- 2.54 24.326% * 4.0944% (0.37 1.0 1.00 1.67 0.89) = 2.329% kept T HB3 LYS+ 44 - QG2 ILE 48 7.52 +/- 0.88 4.240% * 20.4642% (0.64 1.0 10.00 0.49 0.02) = 2.029% kept HG3 LYS+ 60 - QG2 ILE 48 6.16 +/- 1.63 9.479% * 5.8299% (0.37 1.0 1.00 2.37 4.68) = 1.292% kept HG3 PRO 52 - QG2 ILE 48 9.38 +/- 0.93 2.215% * 0.0905% (0.69 1.0 1.00 0.02 0.02) = 0.005% HB3 LEU 67 - QG2 ILE 48 11.27 +/- 1.23 1.171% * 0.0955% (0.72 1.0 1.00 0.02 0.02) = 0.003% QB ALA 70 - QG2 ILE 48 16.10 +/- 1.02 0.394% * 0.0808% (0.61 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 960 (0.72, 0.72, 16.73 ppm): 1 diagonal assignment: * QG2 ILE 48 - QG2 ILE 48 (0.63) kept Peak 963 (0.40, 0.72, 16.73 ppm): 2 chemical-shift based assignments, quality = 0.706, support = 6.8, residual support = 202.8: * T QD1 ILE 48 - QG2 ILE 48 2.20 +/- 0.50 56.393% * 50.0000% (0.71 1.0 10.00 6.87 202.84) = 56.393% kept O T HG12 ILE 48 - QG2 ILE 48 2.50 +/- 0.37 43.607% * 50.0000% (0.71 10.0 10.00 6.70 202.84) = 43.607% kept Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 966 (9.09, 4.24, 57.49 ppm): 4 chemical-shift based assignments, quality = 0.308, support = 4.7, residual support = 27.3: * O HN GLU- 54 - HA GLU- 54 2.80 +/- 0.07 98.722% * 99.8445% (0.31 10.0 4.70 27.29) = 99.999% kept HN LYS+ 66 - HA GLU- 54 15.97 +/- 2.81 0.756% * 0.1195% (0.37 1.0 0.02 0.02) = 0.001% HN LYS+ 66 - HA ASP- 82 17.95 +/- 1.41 0.400% * 0.0196% (0.06 1.0 0.02 0.02) = 0.000% HN GLU- 54 - HA ASP- 82 26.59 +/- 1.66 0.122% * 0.0164% (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 967 (7.82, 4.24, 57.54 ppm): 6 chemical-shift based assignments, quality = 0.473, support = 3.2, residual support = 14.8: * O HN LYS+ 55 - HA GLU- 54 3.41 +/- 0.12 95.857% * 99.8047% (0.47 10.0 3.20 14.79) = 99.997% kept HN LYS+ 63 - HA GLU- 54 15.86 +/- 3.53 1.679% * 0.1269% (0.60 1.0 0.02 0.02) = 0.002% HN ALA 93 - HA GLU- 54 23.76 +/- 3.77 0.522% * 0.0516% (0.24 1.0 0.02 0.02) = 0.000% HN ALA 93 - HA ASP- 82 14.65 +/- 1.57 1.366% * 0.0031% (0.01 1.0 0.02 0.02) = 0.000% HN LYS+ 63 - HA ASP- 82 22.74 +/- 1.42 0.339% * 0.0077% (0.04 1.0 0.02 0.02) = 0.000% HN LYS+ 55 - HA ASP- 82 25.81 +/- 1.67 0.237% * 0.0061% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 972 (2.51, 4.29, 57.24 ppm): 35 chemical-shift based assignments, quality = 0.559, support = 1.93, residual support = 21.0: * O HB2 ASP- 36 - HA ASP- 36 2.77 +/- 0.18 56.629% * 98.8470% (0.56 10.0 1.93 20.98) = 99.951% kept HG2 PRO 112 - HA GLU- 56 14.13 +/- 7.16 5.454% * 0.3503% (0.12 1.0 0.32 0.02) = 0.034% HB3 PRO 59 - HA GLU- 64 6.73 +/- 2.14 8.534% * 0.0250% (0.14 1.0 0.02 0.28) = 0.004% HB3 PRO 59 - HA GLU- 56 9.92 +/- 1.77 2.448% * 0.0595% (0.32 1.0 0.02 0.28) = 0.003% HG2 PRO 112 - HA ASP- 36 24.66 +/- 8.40 3.150% * 0.0429% (0.23 1.0 0.02 0.02) = 0.002% HG3 PRO 35 - HA ASP- 36 7.07 +/- 0.10 3.542% * 0.0318% (0.17 1.0 0.02 16.95) = 0.002% HB VAL 40 - HA GLU- 75 5.39 +/- 0.66 9.600% * 0.0054% (0.03 1.0 0.02 13.03) = 0.001% HB2 ASP- 115 - HA GLU- 56 18.65 +/- 8.50 1.115% * 0.0199% (0.11 1.0 0.02 0.02) = 0.000% HB2 ASP- 36 - HA SER 85 14.83 +/- 2.60 0.501% * 0.0436% (0.24 1.0 0.02 0.02) = 0.000% HB VAL 40 - HA ASP- 36 12.19 +/- 1.37 0.771% * 0.0224% (0.12 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 64 15.73 +/- 6.84 1.770% * 0.0091% (0.05 1.0 0.02 0.02) = 0.000% HG3 MET 118 - HA GLU- 56 21.37 +/- 8.75 0.893% * 0.0161% (0.09 1.0 0.02 0.02) = 0.000% HB2 ASP- 36 - HA GLU- 56 26.00 +/- 4.91 0.275% * 0.0516% (0.28 1.0 0.02 0.02) = 0.000% HB3 PRO 59 - HA ASP- 36 24.13 +/- 2.39 0.103% * 0.1179% (0.64 1.0 0.02 0.02) = 0.000% HB3 PRO 59 - HA GLU- 75 19.10 +/- 3.63 0.361% * 0.0286% (0.16 1.0 0.02 0.02) = 0.000% HB2 ASP- 115 - HA ASP- 36 27.80 +/-10.63 0.228% * 0.0394% (0.22 1.0 0.02 0.02) = 0.000% HB2 ASP- 115 - HA SER 85 25.75 +/-10.53 0.449% * 0.0168% (0.09 1.0 0.02 0.02) = 0.000% HG3 MET 118 - HA ASP- 36 28.23 +/-11.41 0.233% * 0.0318% (0.17 1.0 0.02 0.02) = 0.000% HG3 PRO 35 - HA GLU- 56 20.52 +/- 4.27 0.391% * 0.0161% (0.09 1.0 0.02 0.02) = 0.000% HG3 PRO 35 - HA SER 85 15.95 +/- 2.86 0.417% * 0.0136% (0.07 1.0 0.02 0.02) = 0.000% HG3 MET 118 - HA SER 85 26.73 +/-11.97 0.407% * 0.0136% (0.07 1.0 0.02 0.02) = 0.000% HB2 ASP- 36 - HA GLU- 75 18.70 +/- 1.42 0.205% * 0.0248% (0.14 1.0 0.02 0.02) = 0.000% HB3 PRO 59 - HA SER 85 24.00 +/- 2.30 0.095% * 0.0503% (0.27 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - HA SER 85 22.36 +/- 6.54 0.217% * 0.0183% (0.10 1.0 0.02 0.02) = 0.000% HB VAL 40 - HA SER 85 15.42 +/- 1.51 0.363% * 0.0095% (0.05 1.0 0.02 0.02) = 0.000% HB2 ASP- 115 - HA GLU- 64 21.75 +/- 6.75 0.328% * 0.0083% (0.05 1.0 0.02 0.02) = 0.000% HB VAL 40 - HA GLU- 64 14.65 +/- 1.89 0.471% * 0.0047% (0.03 1.0 0.02 0.02) = 0.000% HB VAL 40 - HA GLU- 56 21.17 +/- 3.38 0.177% * 0.0113% (0.06 1.0 0.02 0.02) = 0.000% HB2 ASP- 36 - HA GLU- 64 24.89 +/- 2.10 0.090% * 0.0217% (0.12 1.0 0.02 0.02) = 0.000% HG3 PRO 35 - HA GLU- 75 19.07 +/- 1.49 0.188% * 0.0077% (0.04 1.0 0.02 0.02) = 0.000% HG3 PRO 35 - HA GLU- 64 20.85 +/- 3.01 0.191% * 0.0067% (0.04 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 75 23.64 +/- 4.63 0.115% * 0.0104% (0.06 1.0 0.02 0.02) = 0.000% HG3 MET 118 - HA GLU- 64 24.63 +/- 6.14 0.173% * 0.0067% (0.04 1.0 0.02 0.02) = 0.000% HB2 ASP- 115 - HA GLU- 75 29.31 +/- 5.23 0.060% * 0.0095% (0.05 1.0 0.02 0.02) = 0.000% HG3 MET 118 - HA GLU- 75 31.11 +/- 5.58 0.056% * 0.0077% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 975 (8.82, 4.27, 57.06 ppm): 27 chemical-shift based assignments, quality = 0.893, support = 4.17, residual support = 18.4: * O HN ASN 57 - HA GLU- 56 2.81 +/- 0.48 54.624% * 90.4609% (0.89 10.0 4.22 18.65) = 98.044% kept HN LYS+ 60 - HA GLU- 64 6.46 +/- 1.38 11.590% * 8.3411% (0.86 1.0 1.91 5.12) = 1.918% kept HN LYS+ 60 - HA GLU- 56 9.07 +/- 2.55 10.669% * 0.1000% (0.99 1.0 0.02 0.02) = 0.021% HN LYS+ 32 - HA SER 85 11.15 +/- 3.72 2.940% * 0.0865% (0.86 1.0 0.02 0.02) = 0.005% HN LYS+ 32 - HA GLU- 10 10.11 +/- 2.83 7.361% * 0.0168% (0.17 1.0 0.02 0.02) = 0.002% HN ASN 57 - HA GLU- 64 12.07 +/- 2.09 1.176% * 0.0791% (0.78 1.0 0.02 0.02) = 0.002% HN LYS+ 32 - HA GLU- 56 16.87 +/- 4.51 0.618% * 0.0973% (0.96 1.0 0.02 0.02) = 0.001% HN LYS+ 32 - HA ARG+ 84 10.89 +/- 2.69 1.765% * 0.0298% (0.30 1.0 0.02 0.02) = 0.001% HN LYS+ 32 - HA LYS+ 108 18.87 +/- 7.50 2.550% * 0.0173% (0.17 1.0 0.02 0.02) = 0.001% HN LYS+ 60 - HA GLU- 75 18.94 +/- 2.45 0.328% * 0.0922% (0.91 1.0 0.02 0.02) = 0.001% HN ASN 57 - HA GLU- 107 16.05 +/- 5.26 0.903% * 0.0322% (0.32 1.0 0.02 0.02) = 0.001% HN LYS+ 32 - HA GLU- 107 19.88 +/- 6.72 0.782% * 0.0346% (0.34 1.0 0.02 0.02) = 0.001% HN LYS+ 60 - HA GLU- 107 17.21 +/- 4.48 0.553% * 0.0355% (0.35 1.0 0.02 0.02) = 0.000% HN ASN 57 - HA GLU- 75 22.16 +/- 3.04 0.207% * 0.0834% (0.82 1.0 0.02 0.02) = 0.000% HN ASN 57 - HA LYS+ 108 16.36 +/- 5.01 0.949% * 0.0161% (0.16 1.0 0.02 0.02) = 0.000% HN LYS+ 32 - HA GLU- 75 21.03 +/- 1.25 0.159% * 0.0897% (0.89 1.0 0.02 0.02) = 0.000% HN LYS+ 32 - HA GLU- 64 20.76 +/- 2.23 0.161% * 0.0851% (0.84 1.0 0.02 0.02) = 0.000% HN LYS+ 60 - HA LYS+ 108 17.51 +/- 5.07 0.729% * 0.0178% (0.18 1.0 0.02 0.02) = 0.000% HN ASN 57 - HA SER 85 22.74 +/- 2.59 0.114% * 0.0804% (0.79 1.0 0.02 0.02) = 0.000% HN LYS+ 60 - HA SER 85 23.97 +/- 1.48 0.100% * 0.0888% (0.88 1.0 0.02 0.02) = 0.000% HN ASN 57 - HA GLU- 10 20.14 +/- 4.70 0.380% * 0.0156% (0.15 1.0 0.02 0.02) = 0.000% HN LYS+ 32 - HA ASP- 36 13.02 +/- 0.54 0.656% * 0.0082% (0.08 1.0 0.02 0.02) = 0.000% HN LYS+ 60 - HA ARG+ 84 21.98 +/- 1.27 0.131% * 0.0307% (0.30 1.0 0.02 0.02) = 0.000% HN ASN 57 - HA ARG+ 84 21.56 +/- 2.67 0.142% * 0.0277% (0.27 1.0 0.02 0.02) = 0.000% HN LYS+ 60 - HA GLU- 10 23.94 +/- 4.76 0.186% * 0.0173% (0.17 1.0 0.02 0.02) = 0.000% HN LYS+ 60 - HA ASP- 36 23.22 +/- 1.48 0.112% * 0.0084% (0.08 1.0 0.02 0.02) = 0.000% HN ASN 57 - HA ASP- 36 23.56 +/- 3.49 0.116% * 0.0076% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.09 A, kept. Peak 977 (7.51, 0.83, 15.64 ppm): 4 chemical-shift based assignments, quality = 0.627, support = 5.35, residual support = 28.2: * HE3 TRP 51 - QD1 ILE 29 2.55 +/- 0.52 97.360% * 94.4422% (0.63 5.36 28.20) = 99.905% kept HE3 TRP 51 - QG1 VAL 13 13.82 +/- 3.29 1.693% * 5.0442% (0.59 0.31 0.02) = 0.093% HN ASP- 82 - QD1 ILE 29 14.94 +/- 0.94 0.664% * 0.2653% (0.47 0.02 0.02) = 0.002% HN ASP- 82 - QG1 VAL 13 20.81 +/- 2.05 0.283% * 0.2483% (0.44 0.02 0.02) = 0.001% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 980 (4.35, 0.83, 15.60 ppm): 12 chemical-shift based assignments, quality = 0.271, support = 5.37, residual support = 27.9: * HA TRP 51 - QD1 ILE 29 1.99 +/- 0.42 86.005% * 78.3307% (0.27 5.42 28.20) = 99.006% kept HA TRP 51 - QG1 VAL 13 12.14 +/- 4.14 3.871% * 13.6889% (0.27 0.96 0.02) = 0.779% kept HA SER 27 - QD1 ILE 29 7.37 +/- 0.91 2.321% * 4.6796% (0.15 0.58 0.20) = 0.160% kept HA2 GLY 26 - QD1 ILE 29 6.82 +/- 1.37 3.678% * 0.6309% (0.59 0.02 0.02) = 0.034% HA2 GLY 26 - QG1 VAL 13 12.76 +/- 3.52 0.981% * 0.6246% (0.59 0.02 0.02) = 0.009% HB THR 61 - QD1 ILE 29 11.42 +/- 1.15 0.526% * 0.5063% (0.48 0.02 0.02) = 0.004% HA LYS+ 60 - QD1 ILE 29 10.89 +/- 1.18 0.714% * 0.2594% (0.24 0.02 0.02) = 0.003% HA SER 27 - QG1 VAL 13 13.06 +/- 3.83 1.019% * 0.1589% (0.15 0.02 0.02) = 0.002% HB THR 61 - QG1 VAL 13 21.19 +/- 3.70 0.144% * 0.5013% (0.47 0.02 0.02) = 0.001% HA ALA 37 - QD1 ILE 29 15.51 +/- 0.92 0.349% * 0.1822% (0.17 0.02 0.02) = 0.001% HA LYS+ 60 - QG1 VAL 13 20.29 +/- 4.82 0.225% * 0.2568% (0.24 0.02 0.02) = 0.001% HA ALA 37 - QG1 VAL 13 19.88 +/- 2.55 0.168% * 0.1804% (0.17 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 984 (4.22, 4.22, 56.96 ppm): 4 diagonal assignments: HA GLU- 12 - HA GLU- 12 (0.89) kept HA LYS+ 108 - HA LYS+ 108 (0.38) kept HA GLU- 10 - HA GLU- 10 (0.37) kept HA ASP- 82 - HA ASP- 82 (0.21) kept Reference assignment not found: HA LYS+ 117 - HA LYS+ 117 Peak 988 (3.28, 0.83, 15.62 ppm): 8 chemical-shift based assignments, quality = 0.944, support = 3.88, residual support = 20.4: * T HD2 PRO 52 - QD1 ILE 29 3.01 +/- 0.67 69.640% * 65.5784% (0.95 10.00 4.16 22.18) = 91.553% kept T HD2 PRO 52 - QG1 VAL 13 12.43 +/- 4.77 14.648% * 25.3544% (0.92 10.00 0.80 0.22) = 7.445% kept HD3 ARG+ 22 - QD1 ILE 29 7.98 +/- 1.06 5.231% * 5.6839% (0.97 1.00 1.69 13.37) = 0.596% kept HD3 ARG+ 53 - QD1 ILE 29 8.91 +/- 1.17 6.395% * 3.1264% (0.88 1.00 1.03 0.02) = 0.401% kept HD3 ARG+ 53 - QG1 VAL 13 14.58 +/- 4.18 1.738% * 0.0591% (0.85 1.00 0.02 0.02) = 0.002% HD3 ARG+ 22 - QG1 VAL 13 15.23 +/- 3.83 1.177% * 0.0653% (0.94 1.00 0.02 0.02) = 0.002% HE3 LYS+ 63 - QD1 ILE 29 14.72 +/- 1.97 0.992% * 0.0674% (0.97 1.00 0.02 0.02) = 0.001% HE3 LYS+ 63 - QG1 VAL 13 24.70 +/- 3.86 0.178% * 0.0653% (0.94 1.00 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.02 A, kept. Peak 989 (3.08, 0.83, 15.62 ppm): 4 chemical-shift based assignments, quality = 0.399, support = 4.59, residual support = 28.0: * HB3 TRP 51 - QD1 ILE 29 3.60 +/- 0.56 55.069% * 93.0300% (0.40 4.62 28.20) = 99.310% kept HA VAL 47 - QD1 ILE 29 4.14 +/- 0.60 41.021% * 0.5151% (0.51 0.02 0.02) = 0.410% kept HB3 TRP 51 - QG1 VAL 13 13.83 +/- 3.82 2.289% * 5.9562% (0.39 0.31 0.02) = 0.264% kept HA VAL 47 - QG1 VAL 13 13.96 +/- 3.10 1.621% * 0.4987% (0.49 0.02 0.02) = 0.016% Distance limit 3.58 A violated in 0 structures by 0.04 A, kept. Peak 990 (2.64, 4.21, 57.06 ppm): 20 chemical-shift based assignments, quality = 0.844, support = 3.31, residual support = 40.2: * O HB3 ASP- 82 - HA ASP- 82 2.84 +/- 0.14 76.874% * 99.5242% (0.84 10.0 3.31 40.20) = 99.996% kept HB3 ASP- 36 - HA ASP- 82 13.62 +/- 2.29 0.939% * 0.0925% (0.78 1.0 0.02 0.02) = 0.001% HE3 LYS+ 20 - HA GLU- 12 13.14 +/- 3.47 2.022% * 0.0170% (0.14 1.0 0.02 0.02) = 0.000% HE3 LYS+ 20 - HA LYS+ 108 16.62 +/- 6.44 7.492% * 0.0035% (0.03 1.0 0.02 0.02) = 0.000% HB2 ASP- 25 - HA GLU- 12 16.11 +/- 3.19 0.664% * 0.0236% (0.20 1.0 0.02 0.02) = 0.000% HB3 ASP- 36 - HA GLU- 12 21.46 +/- 3.00 0.217% * 0.0686% (0.58 1.0 0.02 0.02) = 0.000% HE3 LYS+ 20 - HA ASP- 82 14.41 +/- 1.32 0.641% * 0.0230% (0.19 1.0 0.02 0.02) = 0.000% HB2 ASP- 25 - HA GLU- 10 15.31 +/- 5.50 2.921% * 0.0047% (0.04 1.0 0.02 0.02) = 0.000% HB2 ASP- 25 - HA LYS+ 108 13.21 +/- 4.73 2.710% * 0.0048% (0.04 1.0 0.02 0.02) = 0.000% HE2 LYS+ 120 - HA ASP- 82 31.79 +/-12.16 0.338% * 0.0352% (0.30 1.0 0.02 0.02) = 0.000% HE3 LYS+ 20 - HA GLU- 10 11.75 +/- 4.06 3.185% * 0.0034% (0.03 1.0 0.02 0.02) = 0.000% HB3 ASP- 82 - HA GLU- 12 24.50 +/- 2.34 0.131% * 0.0738% (0.63 1.0 0.02 0.02) = 0.000% HE2 LYS+ 120 - HA GLU- 12 26.70 +/- 9.13 0.303% * 0.0261% (0.22 1.0 0.02 0.02) = 0.000% HB2 ASP- 25 - HA ASP- 82 24.59 +/- 2.39 0.134% * 0.0318% (0.27 1.0 0.02 0.02) = 0.000% HB3 ASP- 36 - HA GLU- 10 21.84 +/- 3.85 0.237% * 0.0136% (0.12 1.0 0.02 0.02) = 0.000% HE2 LYS+ 120 - HA LYS+ 108 21.77 +/- 7.41 0.465% * 0.0053% (0.05 1.0 0.02 0.02) = 0.000% HB3 ASP- 82 - HA LYS+ 108 26.01 +/- 5.78 0.158% * 0.0151% (0.13 1.0 0.02 0.02) = 0.000% HB3 ASP- 82 - HA GLU- 10 23.09 +/- 2.77 0.157% * 0.0146% (0.12 1.0 0.02 0.02) = 0.000% HB3 ASP- 36 - HA LYS+ 108 28.95 +/- 7.06 0.161% * 0.0140% (0.12 1.0 0.02 0.02) = 0.000% HE2 LYS+ 120 - HA GLU- 10 28.19 +/-10.50 0.251% * 0.0052% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 991 (2.28, 4.22, 56.75 ppm): 80 chemical-shift based assignments, quality = 0.173, support = 2.45, residual support = 16.6: O T HG3 GLU- 107 - HA GLU- 107 2.81 +/- 0.79 25.549% * 19.8679% (0.13 10.0 10.00 2.44 10.96) = 43.697% kept T HG3 GLU- 107 - HA LYS+ 108 5.37 +/- 1.22 8.262% * 46.0951% (0.30 1.0 10.00 2.09 6.07) = 32.786% kept * O T HG3 GLU- 75 - HA GLU- 75 3.06 +/- 0.58 19.622% * 10.7909% (0.07 10.0 10.00 2.78 41.27) = 18.227% kept O T HG2 GLU- 64 - HA GLU- 64 3.57 +/- 0.63 13.306% * 2.9198% (0.02 10.0 10.00 5.26 70.12) = 3.344% kept T HG3 GLU- 75 - HA ASN 76 6.10 +/- 0.68 2.263% * 6.1246% (0.09 1.0 10.00 0.94 0.02) = 1.193% kept HG2 PRO 112 - HA GLU- 10 20.88 +/- 8.81 1.225% * 1.9752% (0.71 1.0 1.00 0.36 0.02) = 0.208% kept HG2 PRO 112 - HA LYS+ 108 9.49 +/- 2.32 2.328% * 0.9620% (0.70 1.0 1.00 0.18 0.02) = 0.193% kept HB3 PRO 112 - HA LYS+ 108 10.34 +/- 2.52 0.874% * 2.0196% (0.71 1.0 1.00 0.37 0.02) = 0.152% kept HB3 PRO 112 - HA GLU- 10 21.14 +/- 9.17 2.410% * 0.1111% (0.72 1.0 1.00 0.02 0.02) = 0.023% T HG3 GLU- 54 - HA GLU- 10 17.86 +/- 5.43 0.453% * 0.5508% (0.36 1.0 10.00 0.02 0.02) = 0.021% T HG3 GLU- 107 - HA GLU- 12 21.69 +/- 8.40 0.436% * 0.4163% (0.27 1.0 10.00 0.02 0.02) = 0.016% T HG3 GLU- 107 - HA GLU- 10 21.57 +/- 8.67 0.357% * 0.4652% (0.30 1.0 10.00 0.02 0.02) = 0.014% T HG3 GLU- 54 - HA GLU- 107 15.69 +/- 5.84 0.671% * 0.2352% (0.15 1.0 10.00 0.02 0.02) = 0.014% HB3 LYS+ 117 - HA LYS+ 108 17.67 +/- 6.14 1.565% * 0.1006% (0.65 1.0 1.00 0.02 0.02) = 0.014% T HG3 GLU- 54 - HA LYS+ 108 15.87 +/- 5.28 0.268% * 0.5458% (0.35 1.0 10.00 0.02 0.02) = 0.013% HB3 PRO 112 - HA GLU- 107 11.49 +/- 3.32 2.555% * 0.0474% (0.31 1.0 1.00 0.02 0.02) = 0.010% T HG3 GLU- 54 - HA ASN 119 20.66 +/- 8.74 1.056% * 0.0952% (0.06 1.0 10.00 0.02 0.02) = 0.009% HG2 PRO 112 - HA GLU- 12 20.60 +/- 7.83 0.252% * 0.3990% (0.63 1.0 1.00 0.08 0.02) = 0.009% T HG3 GLU- 54 - HA GLU- 12 16.87 +/- 4.33 0.179% * 0.4929% (0.32 1.0 10.00 0.02 0.02) = 0.008% HB3 PRO 112 - HA GLU- 12 20.88 +/- 8.24 0.556% * 0.0994% (0.65 1.0 1.00 0.02 0.02) = 0.005% HG2 PRO 112 - HA GLU- 107 10.65 +/- 2.89 0.904% * 0.0465% (0.30 1.0 1.00 0.02 0.02) = 0.004% HB3 LYS+ 117 - HA ASN 119 6.67 +/- 0.96 2.266% * 0.0175% (0.11 1.0 1.00 0.02 0.02) = 0.003% T HG3 GLU- 75 - HA LYS+ 108 26.58 +/- 5.11 0.033% * 1.0056% (0.65 1.0 10.00 0.02 0.02) = 0.003% HB3 LYS+ 117 - HA GLU- 107 18.47 +/- 6.53 0.671% * 0.0433% (0.28 1.0 1.00 0.02 0.02) = 0.003% T HG3 GLU- 75 - HA GLU- 10 27.62 +/- 2.78 0.028% * 1.0148% (0.66 1.0 10.00 0.02 0.02) = 0.002% T HG3 GLU- 75 - HA GLU- 12 29.10 +/- 2.93 0.024% * 0.9081% (0.59 1.0 10.00 0.02 0.02) = 0.002% T HG2 GLU- 64 - HA GLU- 107 18.26 +/- 4.76 0.166% * 0.1076% (0.07 1.0 10.00 0.02 0.02) = 0.002% T HG3 GLU- 75 - HA GLU- 107 26.15 +/- 4.71 0.040% * 0.4334% (0.28 1.0 10.00 0.02 0.02) = 0.001% T HG3 GLU- 75 - HA GLU- 64 17.27 +/- 2.94 0.143% * 0.1176% (0.08 1.0 10.00 0.02 0.02) = 0.001% HG2 PRO 112 - HA ASN 119 15.07 +/- 5.26 0.893% * 0.0188% (0.12 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 44 - HA ASN 76 8.78 +/- 1.52 1.266% * 0.0127% (0.08 1.0 1.00 0.02 0.02) = 0.001% T HG3 GLU- 107 - HA ASN 119 20.56 +/- 7.34 0.192% * 0.0804% (0.05 1.0 10.00 0.02 0.02) = 0.001% HB2 LYS+ 44 - HA GLU- 64 8.65 +/- 2.07 1.333% * 0.0114% (0.07 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 117 - HA GLU- 10 25.42 +/- 9.65 0.144% * 0.1015% (0.66 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 116 - HA LYS+ 108 16.24 +/- 4.25 0.419% * 0.0312% (0.20 1.0 1.00 0.02 0.02) = 0.001% HB VAL 80 - HA GLU- 10 18.16 +/- 2.96 0.121% * 0.0945% (0.61 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 117 - HA GLU- 12 24.22 +/- 8.45 0.113% * 0.0908% (0.59 1.0 1.00 0.02 0.02) = 0.001% T HG3 GLU- 54 - HA GLU- 64 16.93 +/- 2.72 0.137% * 0.0638% (0.04 1.0 10.00 0.02 0.02) = 0.001% T HG3 GLU- 107 - HA GLU- 64 19.23 +/- 4.87 0.161% * 0.0539% (0.04 1.0 10.00 0.02 0.02) = 0.001% HB2 LYS+ 44 - HA GLU- 75 10.41 +/- 2.00 0.828% * 0.0104% (0.07 1.0 1.00 0.02 0.02) = 0.001% HB VAL 80 - HA LYS+ 108 23.36 +/- 6.01 0.091% * 0.0937% (0.61 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 112 - HA ASN 119 15.17 +/- 4.26 0.428% * 0.0192% (0.12 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 112 - HA GLU- 64 15.95 +/- 7.41 0.591% * 0.0129% (0.08 1.0 1.00 0.02 0.02) = 0.001% HB VAL 80 - HA GLU- 12 18.93 +/- 2.07 0.087% * 0.0846% (0.55 1.0 1.00 0.02 0.02) = 0.001% T HG2 GLU- 64 - HA ASN 119 22.31 +/- 7.12 0.147% * 0.0435% (0.03 1.0 10.00 0.02 0.02) = 0.001% HB2 LYS+ 44 - HA LYS+ 108 20.97 +/- 3.91 0.064% * 0.0973% (0.63 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 116 - HA GLU- 12 23.89 +/- 8.93 0.203% * 0.0282% (0.18 1.0 1.00 0.02 0.02) = 0.000% T HG3 GLU- 75 - HA ASN 119 30.84 +/- 7.59 0.032% * 0.1754% (0.11 1.0 10.00 0.02 0.02) = 0.000% HB VAL 80 - HA ASN 76 10.79 +/- 0.96 0.455% * 0.0122% (0.08 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 64 15.73 +/- 6.84 0.419% * 0.0126% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 116 - HA GLU- 10 24.96 +/- 9.65 0.162% * 0.0315% (0.20 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HA LYS+ 108 18.75 +/- 4.81 0.193% * 0.0250% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB VAL 80 - HA GLU- 107 23.66 +/- 5.33 0.119% * 0.0404% (0.26 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HA GLU- 10 23.38 +/- 2.80 0.047% * 0.0982% (0.64 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 116 - HA ASN 119 9.48 +/- 1.34 0.842% * 0.0054% (0.04 1.0 1.00 0.02 0.02) = 0.000% T HG2 GLU- 64 - HA ASN 76 16.64 +/- 1.97 0.123% * 0.0325% (0.02 1.0 10.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HA GLU- 12 23.36 +/- 1.57 0.042% * 0.0878% (0.57 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 116 - HA GLU- 107 17.09 +/- 4.41 0.265% * 0.0134% (0.09 1.0 1.00 0.02 0.02) = 0.000% T HG2 GLU- 64 - HA GLU- 75 17.07 +/- 2.54 0.122% * 0.0268% (0.02 1.0 10.00 0.02 0.02) = 0.000% HB VAL 80 - HA GLU- 75 11.97 +/- 1.07 0.314% * 0.0101% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HA GLU- 107 20.77 +/- 3.25 0.070% * 0.0419% (0.27 1.0 1.00 0.02 0.02) = 0.000% T HG3 GLU- 54 - HA ASN 76 25.89 +/- 2.36 0.035% * 0.0711% (0.05 1.0 10.00 0.02 0.02) = 0.000% HB VAL 80 - HA ASN 119 25.62 +/- 9.97 0.142% * 0.0163% (0.11 1.0 1.00 0.02 0.02) = 0.000% T HG3 GLU- 107 - HA ASN 76 26.51 +/- 3.58 0.035% * 0.0600% (0.04 1.0 10.00 0.02 0.02) = 0.000% T HG3 GLU- 107 - HA GLU- 75 25.33 +/- 4.01 0.042% * 0.0495% (0.03 1.0 10.00 0.02 0.02) = 0.000% T HG3 GLU- 54 - HA GLU- 75 26.12 +/- 2.96 0.032% * 0.0586% (0.04 1.0 10.00 0.02 0.02) = 0.000% HB3 LYS+ 117 - HA GLU- 64 21.59 +/- 6.43 0.088% * 0.0118% (0.08 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HA GLU- 10 25.44 +/- 4.24 0.041% * 0.0252% (0.16 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HA GLU- 12 25.54 +/- 3.06 0.037% * 0.0225% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB VAL 80 - HA GLU- 64 19.02 +/- 1.91 0.073% * 0.0110% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HA ASN 119 24.55 +/- 5.75 0.044% * 0.0170% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 116 - HA GLU- 64 19.64 +/- 7.07 0.203% * 0.0036% (0.02 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 112 - HA ASN 76 24.64 +/- 4.88 0.043% * 0.0143% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 117 - HA ASN 76 27.39 +/- 6.47 0.045% * 0.0131% (0.09 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HA ASN 76 24.26 +/- 4.35 0.039% * 0.0140% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 112 - HA GLU- 75 24.06 +/- 5.10 0.046% * 0.0118% (0.08 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 75 23.64 +/- 4.63 0.041% * 0.0116% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 117 - HA GLU- 75 27.78 +/- 6.12 0.042% * 0.0108% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 116 - HA ASN 76 26.77 +/- 6.61 0.046% * 0.0041% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 116 - HA GLU- 75 26.94 +/- 6.15 0.044% * 0.0033% (0.02 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 992 (2.21, 4.22, 56.98 ppm): 70 chemical-shift based assignments, quality = 0.218, support = 2.85, residual support = 7.09: T HG3 GLU- 109 - HA LYS+ 108 3.54 +/- 0.74 28.801% * 54.9780% (0.20 10.00 3.24 8.23) = 86.007% kept T HG3 GLU- 109 - HA GLU- 12 20.89 +/- 8.20 7.080% * 23.2271% (0.47 10.00 0.36 0.02) = 8.932% kept T HG3 GLU- 109 - HA GLU- 107 6.15 +/- 1.63 13.154% * 5.5099% (0.05 10.00 0.73 0.02) = 3.937% kept HG2 PRO 112 - HA GLU- 10 20.88 +/- 8.81 3.390% * 2.0083% (0.40 1.00 0.36 0.02) = 0.370% kept HG2 PRO 112 - HA LYS+ 108 9.49 +/- 2.32 5.473% * 1.0064% (0.41 1.00 0.18 0.02) = 0.299% kept T HB3 GLU- 75 - HA ASP- 82 9.11 +/- 1.84 2.107% * 0.9585% (0.08 10.00 0.08 0.02) = 0.110% kept T HB2 GLU- 50 - HA GLU- 12 13.83 +/- 3.06 0.588% * 2.1181% (0.77 10.00 0.02 0.02) = 0.068% T HG3 GLU- 109 - HA GLU- 10 20.99 +/- 8.67 1.789% * 0.5393% (0.20 10.00 0.02 0.02) = 0.052% HG2 PRO 112 - HA GLU- 12 20.60 +/- 7.83 0.672% * 1.0825% (0.96 1.00 0.08 0.02) = 0.040% T HB2 GLU- 50 - HA GLU- 10 15.17 +/- 3.63 0.526% * 0.8871% (0.32 10.00 0.02 0.02) = 0.025% T HB2 GLU- 50 - HA LYS+ 108 17.83 +/- 4.98 0.393% * 0.9044% (0.33 10.00 0.02 0.02) = 0.019% HB2 PRO 52 - HA GLU- 10 15.02 +/- 4.66 4.104% * 0.0539% (0.20 1.00 0.02 0.02) = 0.012% HG3 GLU- 18 - HA GLU- 10 12.06 +/- 3.73 2.312% * 0.0804% (0.29 1.00 0.02 0.02) = 0.010% HG3 MET 97 - HA ASP- 82 11.04 +/- 2.05 1.175% * 0.1451% (0.53 1.00 0.02 0.02) = 0.009% HG3 MET 97 - HA LYS+ 108 17.63 +/- 6.06 1.609% * 0.1013% (0.37 1.00 0.02 0.02) = 0.009% HG3 GLU- 18 - HA GLU- 12 12.08 +/- 1.94 0.812% * 0.1921% (0.70 1.00 0.02 0.02) = 0.008% HB2 PRO 52 - HA LYS+ 108 15.42 +/- 4.94 2.767% * 0.0550% (0.20 1.00 0.02 0.02) = 0.008% HA1 GLY 58 - HA LYS+ 108 14.86 +/- 4.61 1.270% * 0.1013% (0.37 1.00 0.02 0.02) = 0.007% HG3 GLN 102 - HA LYS+ 108 14.31 +/- 3.77 1.371% * 0.0685% (0.25 1.00 0.02 0.02) = 0.005% HB2 PRO 52 - HA GLU- 12 13.77 +/- 3.34 0.708% * 0.1288% (0.47 1.00 0.02 0.02) = 0.005% HG3 GLN 102 - HA GLU- 12 24.26 +/- 5.10 0.545% * 0.1604% (0.58 1.00 0.02 0.02) = 0.005% T HG3 GLU- 109 - HA ASP- 82 27.67 +/- 6.22 0.088% * 0.7875% (0.29 10.00 0.02 0.02) = 0.004% T HB2 GLU- 50 - HA GLU- 107 18.45 +/- 4.51 0.272% * 0.2469% (0.09 10.00 0.02 0.02) = 0.004% HG2 PRO 112 - HA GLU- 107 10.65 +/- 2.89 2.172% * 0.0308% (0.11 1.00 0.02 0.02) = 0.004% HG3 GLU- 18 - HA LYS+ 108 21.60 +/- 7.52 0.792% * 0.0820% (0.30 1.00 0.02 0.02) = 0.004% HG3 GLU- 18 - HA ASP- 82 14.20 +/- 1.98 0.486% * 0.1175% (0.43 1.00 0.02 0.02) = 0.003% HG3 MET 126 - HA GLU- 12 30.18 +/-11.68 0.204% * 0.2553% (0.92 1.00 0.02 0.02) = 0.003% HG3 MET 97 - HA GLU- 12 17.99 +/- 2.19 0.214% * 0.2372% (0.86 1.00 0.02 0.02) = 0.003% T HB3 GLU- 45 - HA GLU- 12 21.53 +/- 2.05 0.117% * 0.4081% (0.15 10.00 0.02 0.02) = 0.003% HA1 GLY 58 - HA GLU- 12 19.88 +/- 2.90 0.169% * 0.2372% (0.86 1.00 0.02 0.02) = 0.002% HG2 MET 126 - HA GLU- 12 30.14 +/-11.48 0.208% * 0.1817% (0.66 1.00 0.02 0.02) = 0.002% HB2 PRO 52 - HA GLU- 107 15.80 +/- 5.07 2.457% * 0.0150% (0.05 1.00 0.02 0.02) = 0.002% HG3 GLN 102 - HA GLU- 10 23.11 +/- 6.50 0.527% * 0.0672% (0.24 1.00 0.02 0.02) = 0.002% HG3 MET 97 - HA GLU- 10 16.71 +/- 3.00 0.319% * 0.0994% (0.36 1.00 0.02 0.02) = 0.002% HG3 MET 126 - HA GLU- 10 31.60 +/-12.22 0.282% * 0.1069% (0.39 1.00 0.02 0.02) = 0.002% HA1 GLY 58 - HA GLU- 10 20.23 +/- 4.84 0.273% * 0.0994% (0.36 1.00 0.02 0.02) = 0.001% HG2 MET 126 - HA GLU- 10 31.54 +/-12.15 0.344% * 0.0761% (0.28 1.00 0.02 0.02) = 0.001% HA1 GLY 58 - HA GLU- 107 14.65 +/- 4.22 0.937% * 0.0277% (0.10 1.00 0.02 0.02) = 0.001% HG3 MET 126 - HA ASP- 82 36.25 +/-13.69 0.142% * 0.1561% (0.57 1.00 0.02 0.02) = 0.001% HB2 GLU- 50 - HA ASP- 82 19.08 +/- 2.23 0.167% * 0.1295% (0.47 1.00 0.02 0.02) = 0.001% T HB3 GLU- 45 - HA LYS+ 108 22.54 +/- 4.07 0.124% * 0.1743% (0.06 10.00 0.02 0.02) = 0.001% T HB3 GLU- 75 - HA GLU- 12 27.64 +/- 2.58 0.058% * 0.3706% (0.13 10.00 0.02 0.02) = 0.001% HB3 PRO 104 - HA LYS+ 108 11.69 +/- 1.94 0.940% * 0.0224% (0.08 1.00 0.02 0.02) = 0.001% T HB3 GLU- 45 - HA GLU- 10 22.35 +/- 2.69 0.109% * 0.1709% (0.06 10.00 0.02 0.02) = 0.001% HG3 GLN 102 - HA GLU- 107 12.98 +/- 3.22 0.949% * 0.0187% (0.07 1.00 0.02 0.02) = 0.001% HB VAL 99 - HA LYS+ 108 14.21 +/- 3.75 0.699% * 0.0251% (0.09 1.00 0.02 0.02) = 0.001% HG3 MET 97 - HA GLU- 107 17.43 +/- 5.53 0.610% * 0.0277% (0.10 1.00 0.02 0.02) = 0.001% HG2 MET 126 - HA ASP- 82 36.04 +/-13.88 0.138% * 0.1111% (0.40 1.00 0.02 0.02) = 0.001% HG2 PRO 112 - HA ASP- 82 25.71 +/- 5.72 0.092% * 0.1615% (0.58 1.00 0.02 0.02) = 0.001% HG3 MET 126 - HA LYS+ 108 26.27 +/- 7.01 0.133% * 0.1090% (0.39 1.00 0.02 0.02) = 0.001% T HB3 GLU- 75 - HA LYS+ 108 25.57 +/- 4.79 0.091% * 0.1582% (0.06 10.00 0.02 0.02) = 0.001% HA1 GLY 58 - HA ASP- 82 24.61 +/- 2.05 0.080% * 0.1451% (0.53 1.00 0.02 0.02) = 0.001% HB VAL 99 - HA GLU- 12 18.72 +/- 2.17 0.196% * 0.0589% (0.21 1.00 0.02 0.02) = 0.001% HG2 MET 126 - HA LYS+ 108 25.91 +/- 7.04 0.149% * 0.0776% (0.28 1.00 0.02 0.02) = 0.001% T HB3 GLU- 75 - HA GLU- 10 26.21 +/- 2.43 0.065% * 0.1552% (0.06 10.00 0.02 0.02) = 0.001% HB VAL 99 - HA GLU- 10 17.60 +/- 4.24 0.390% * 0.0247% (0.09 1.00 0.02 0.02) = 0.001% HB VAL 99 - HA ASP- 82 16.83 +/- 2.05 0.266% * 0.0360% (0.13 1.00 0.02 0.02) = 0.001% HB3 PRO 104 - HA GLU- 10 24.28 +/- 8.38 0.410% * 0.0219% (0.08 1.00 0.02 0.02) = 0.000% HG3 GLU- 18 - HA GLU- 107 22.50 +/- 6.69 0.392% * 0.0224% (0.08 1.00 0.02 0.02) = 0.000% HB3 PRO 104 - HA GLU- 12 25.39 +/- 6.49 0.167% * 0.0523% (0.19 1.00 0.02 0.02) = 0.000% HG3 GLN 102 - HA ASP- 82 24.74 +/- 2.19 0.073% * 0.0981% (0.36 1.00 0.02 0.02) = 0.000% HB VAL 99 - HA GLU- 107 13.55 +/- 3.95 1.000% * 0.0069% (0.02 1.00 0.02 0.02) = 0.000% HB3 PRO 104 - HA GLU- 107 10.64 +/- 1.08 1.066% * 0.0061% (0.02 1.00 0.02 0.02) = 0.000% HG2 MET 126 - HA GLU- 107 26.96 +/- 7.95 0.275% * 0.0212% (0.08 1.00 0.02 0.02) = 0.000% HB2 PRO 52 - HA ASP- 82 24.70 +/- 1.62 0.073% * 0.0787% (0.29 1.00 0.02 0.02) = 0.000% HG3 MET 126 - HA GLU- 107 27.33 +/- 7.77 0.183% * 0.0298% (0.11 1.00 0.02 0.02) = 0.000% T HB3 GLU- 45 - HA GLU- 107 22.80 +/- 3.15 0.108% * 0.0476% (0.02 10.00 0.02 0.02) = 0.000% HB3 GLU- 45 - HA ASP- 82 18.17 +/- 0.68 0.182% * 0.0250% (0.09 1.00 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA GLU- 107 25.16 +/- 4.35 0.095% * 0.0432% (0.02 10.00 0.02 0.02) = 0.000% HB3 PRO 104 - HA ASP- 82 27.27 +/- 4.54 0.077% * 0.0320% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.17 A, kept. Peak 994 (1.91, 0.83, 15.60 ppm): 26 chemical-shift based assignments, quality = 0.789, support = 3.96, residual support = 79.6: * O HB ILE 29 - QD1 ILE 29 2.95 +/- 0.31 37.563% * 87.9110% (0.79 10.0 1.00 4.03 81.12) = 97.885% kept HB2 LEU 23 - QD1 ILE 29 4.70 +/- 0.71 11.524% * 3.8945% (0.93 1.0 1.00 0.75 13.33) = 1.330% kept HB3 ARG+ 53 - QD1 ILE 29 7.62 +/- 1.10 3.451% * 3.6435% (0.64 1.0 1.00 1.03 0.02) = 0.373% kept HB2 PRO 112 - QD1 ILE 29 11.65 +/- 4.90 4.688% * 1.5867% (0.88 1.0 1.00 0.32 0.16) = 0.220% kept HG2 PRO 112 - QD1 ILE 29 11.12 +/- 4.60 4.759% * 0.7583% (0.30 1.0 1.00 0.45 0.16) = 0.107% kept HB2 PRO 112 - QG1 VAL 13 17.57 +/- 7.62 5.722% * 0.0972% (0.87 1.0 1.00 0.02 0.02) = 0.016% T HG2 GLU- 18 - QD1 ILE 29 9.35 +/- 0.65 1.337% * 0.3053% (0.27 1.0 10.00 0.02 0.02) = 0.012% T HG2 GLU- 18 - QG1 VAL 13 11.02 +/- 2.04 1.150% * 0.3022% (0.27 1.0 10.00 0.02 0.02) = 0.010% HB3 GLN 16 - QD1 ILE 29 6.59 +/- 2.13 8.423% * 0.0305% (0.27 1.0 1.00 0.02 0.02) = 0.008% HB ILE 29 - QG1 VAL 13 11.21 +/- 2.78 1.772% * 0.0870% (0.78 1.0 1.00 0.02 0.02) = 0.005% HB3 CYS 123 - QG1 VAL 13 21.16 +/- 8.49 2.665% * 0.0529% (0.47 1.0 1.00 0.02 0.02) = 0.004% HB3 GLN 102 - QD1 ILE 29 10.97 +/- 1.87 1.146% * 0.0985% (0.88 1.0 1.00 0.02 0.02) = 0.003% HB2 GLU- 10 - QD1 ILE 29 11.40 +/- 2.96 2.283% * 0.0492% (0.44 1.0 1.00 0.02 0.02) = 0.003% HB3 ARG+ 53 - QG1 VAL 13 13.90 +/- 4.33 1.355% * 0.0703% (0.63 1.0 1.00 0.02 0.02) = 0.003% HB3 GLN 16 - QG1 VAL 13 8.03 +/- 1.57 3.053% * 0.0302% (0.27 1.0 1.00 0.02 0.02) = 0.003% HB3 CYS 123 - QD1 ILE 29 18.42 +/- 6.84 1.643% * 0.0534% (0.48 1.0 1.00 0.02 0.02) = 0.003% HB2 LEU 23 - QG1 VAL 13 13.70 +/- 3.72 0.835% * 0.1028% (0.92 1.0 1.00 0.02 0.02) = 0.003% HB2 GLU- 10 - QG1 VAL 13 9.25 +/- 1.48 1.498% * 0.0487% (0.44 1.0 1.00 0.02 0.02) = 0.002% HG2 PRO 112 - QG1 VAL 13 17.37 +/- 7.25 2.172% * 0.0333% (0.30 1.0 1.00 0.02 0.02) = 0.002% HD3 LYS+ 63 - QD1 ILE 29 13.95 +/- 2.11 0.582% * 0.1088% (0.98 1.0 1.00 0.02 0.02) = 0.002% T HB2 GLU- 75 - QD1 ILE 29 16.32 +/- 1.14 0.243% * 0.2173% (0.19 1.0 10.00 0.02 0.02) = 0.002% HB2 PRO 116 - QD1 ILE 29 14.92 +/- 5.73 0.905% * 0.0492% (0.44 1.0 1.00 0.02 0.02) = 0.001% HB3 GLN 102 - QG1 VAL 13 20.31 +/- 4.71 0.399% * 0.0975% (0.87 1.0 1.00 0.02 0.02) = 0.001% HB2 PRO 116 - QG1 VAL 13 20.25 +/- 7.74 0.659% * 0.0487% (0.44 1.0 1.00 0.02 0.02) = 0.001% T HB2 GLU- 75 - QG1 VAL 13 24.67 +/- 2.61 0.077% * 0.2151% (0.19 1.0 10.00 0.02 0.02) = 0.000% HD3 LYS+ 63 - QG1 VAL 13 24.14 +/- 3.99 0.094% * 0.1077% (0.97 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 996 (1.56, 0.83, 15.61 ppm): 20 chemical-shift based assignments, quality = 0.886, support = 3.36, residual support = 77.7: * O HG12 ILE 29 - QD1 ILE 29 2.15 +/- 0.01 41.353% * 35.4954% (0.95 10.0 1.00 2.98 81.12) = 49.976% kept O HG13 ILE 29 - QD1 ILE 29 2.15 +/- 0.02 41.364% * 30.7214% (0.82 10.0 1.00 3.90 81.12) = 43.265% kept T HG LEU 17 - QD1 ILE 29 4.92 +/- 1.79 6.005% * 32.9856% (0.88 1.0 10.00 2.71 30.68) = 6.743% kept T HG LEU 17 - QG1 VAL 13 10.98 +/- 2.32 0.614% * 0.3229% (0.86 1.0 10.00 0.02 0.02) = 0.007% HB ILE 19 - QD1 ILE 29 6.45 +/- 0.67 1.728% * 0.0319% (0.85 1.0 1.00 0.02 0.02) = 0.002% QG2 THR 24 - QD1 ILE 29 7.01 +/- 1.24 2.035% * 0.0267% (0.71 1.0 1.00 0.02 0.02) = 0.002% HG12 ILE 29 - QG1 VAL 13 11.47 +/- 3.44 0.934% * 0.0347% (0.93 1.0 1.00 0.02 0.02) = 0.001% HG13 ILE 29 - QG1 VAL 13 11.88 +/- 3.11 0.582% * 0.0301% (0.80 1.0 1.00 0.02 0.02) = 0.001% QB ALA 42 - QD1 ILE 29 9.59 +/- 0.52 0.480% * 0.0355% (0.95 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 32 - QD1 ILE 29 7.29 +/- 1.69 2.065% * 0.0082% (0.22 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 60 - QD1 ILE 29 11.57 +/- 1.60 0.378% * 0.0348% (0.93 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 90 - QG1 VAL 13 12.81 +/- 2.72 0.317% * 0.0332% (0.89 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 32 - QG1 VAL 13 10.17 +/- 3.09 1.040% * 0.0080% (0.21 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 24 - QG1 VAL 13 13.66 +/- 3.55 0.309% * 0.0261% (0.70 1.0 1.00 0.02 0.02) = 0.000% HB ILE 19 - QG1 VAL 13 13.29 +/- 2.16 0.238% * 0.0312% (0.83 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 90 - QD1 ILE 29 13.83 +/- 2.63 0.218% * 0.0340% (0.90 1.0 1.00 0.02 0.02) = 0.000% QB ALA 42 - QG1 VAL 13 15.43 +/- 2.32 0.137% * 0.0347% (0.93 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 60 - QG1 VAL 13 21.39 +/- 4.75 0.087% * 0.0341% (0.91 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 81 - QD1 ILE 29 17.71 +/- 0.91 0.075% * 0.0361% (0.96 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 81 - QG1 VAL 13 21.96 +/- 1.63 0.041% * 0.0353% (0.94 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 999 (0.83, 0.83, 15.61 ppm): 2 diagonal assignments: * QD1 ILE 29 - QD1 ILE 29 (0.97) kept QG1 VAL 13 - QG1 VAL 13 (0.94) kept Peak 1002 (0.29, 0.83, 15.60 ppm): 4 chemical-shift based assignments, quality = 0.975, support = 1.07, residual support = 13.3: * T QD2 LEU 23 - QD1 ILE 29 2.08 +/- 0.49 85.472% * 94.6730% (0.98 10.00 1.07 13.33) = 99.681% kept T QG1 VAL 122 - QG1 VAL 13 16.20 +/- 6.88 6.936% * 1.7809% (0.98 10.00 0.02 0.02) = 0.152% kept T QG1 VAL 122 - QD1 ILE 29 12.93 +/- 5.29 4.996% * 1.7966% (0.99 10.00 0.02 0.02) = 0.111% kept T QD2 LEU 23 - QG1 VAL 13 10.71 +/- 3.07 2.597% * 1.7495% (0.97 10.00 0.02 0.02) = 0.056% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 1005 (8.34, 4.26, 56.70 ppm): 77 chemical-shift based assignments, quality = 0.37, support = 2.88, residual support = 8.86: * O HN GLU- 109 - HA LYS+ 108 2.79 +/- 0.51 16.805% * 32.7745% (0.45 10.0 3.40 8.23) = 37.910% kept O HN LYS+ 108 - HA GLU- 107 3.25 +/- 0.52 11.712% * 33.1502% (0.45 10.0 2.40 6.07) = 26.725% kept O HN LYS+ 108 - HA LYS+ 108 2.68 +/- 0.27 16.290% * 19.8787% (0.27 10.0 3.63 18.24) = 22.289% kept O HN ASN 76 - HA GLU- 75 2.39 +/- 0.24 22.116% * 4.8590% (0.12 10.0 1.11 0.02) = 7.397% kept O HN ASN 76 - HA ASN 76 2.77 +/- 0.05 13.630% * 5.5107% (0.15 10.0 1.00 0.96) = 5.170% kept HN GLU- 109 - HA GLU- 107 5.59 +/- 1.18 2.838% * 2.4934% (0.74 1.0 0.91 0.02) = 0.487% kept HN GLU- 109 - HA GLU- 12 20.50 +/- 8.08 3.145% * 0.0303% (0.07 1.0 0.12 0.02) = 0.007% HN GLY 114 - HA GLU- 107 13.71 +/- 3.20 0.934% * 0.0307% (0.42 1.0 0.02 0.02) = 0.002% HN ALA 103 - HA ASN 119 22.14 +/- 7.31 0.891% * 0.0320% (0.43 1.0 0.02 0.02) = 0.002% HN ALA 103 - HA GLU- 107 11.34 +/- 1.95 0.286% * 0.0505% (0.69 1.0 0.02 0.02) = 0.001% HN ALA 103 - HA GLU- 64 13.24 +/- 6.13 0.568% * 0.0231% (0.31 1.0 0.02 0.02) = 0.001% HN GLY 114 - HA LYS+ 108 12.42 +/- 3.06 0.690% * 0.0184% (0.25 1.0 0.02 0.02) = 0.001% HN GLY 114 - HA ASN 119 11.32 +/- 3.26 0.593% * 0.0194% (0.26 1.0 0.02 0.02) = 0.001% HN ALA 103 - HA LYS+ 108 12.94 +/- 2.97 0.363% * 0.0303% (0.41 1.0 0.02 0.02) = 0.001% HN GLY 114 - HA GLU- 56 15.11 +/- 8.24 1.827% * 0.0052% (0.07 1.0 0.02 0.02) = 0.001% HN GLU- 50 - HA GLU- 56 10.83 +/- 3.55 0.798% * 0.0099% (0.14 1.0 0.02 0.02) = 0.001% HN GLU- 109 - HA ASN 119 18.52 +/- 5.96 0.211% * 0.0346% (0.47 1.0 0.02 0.02) = 0.001% HN GLU- 50 - HA GLU- 64 13.53 +/- 1.93 0.214% * 0.0266% (0.36 1.0 0.02 0.02) = 0.000% HN GLY 114 - HA GLU- 10 22.82 +/- 9.36 0.263% * 0.0187% (0.25 1.0 0.02 0.02) = 0.000% HN GLY 114 - HA GLU- 64 17.65 +/- 7.25 0.307% * 0.0140% (0.19 1.0 0.02 0.02) = 0.000% HN GLU- 109 - HA GLU- 10 20.79 +/- 8.11 0.126% * 0.0333% (0.45 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HA ARG+ 84 15.62 +/- 1.69 0.089% * 0.0470% (0.64 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HA GLU- 107 18.34 +/- 4.22 0.067% * 0.0582% (0.79 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HA GLU- 10 16.35 +/- 3.24 0.104% * 0.0354% (0.48 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HA LYS+ 108 17.82 +/- 4.68 0.102% * 0.0349% (0.47 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HA ASN 119 21.14 +/- 7.32 0.090% * 0.0369% (0.50 1.0 0.02 0.02) = 0.000% HN ALA 103 - HA GLU- 10 23.89 +/- 6.58 0.104% * 0.0307% (0.42 1.0 0.02 0.02) = 0.000% HN GLU- 109 - HA ARG+ 84 22.60 +/- 6.63 0.070% * 0.0441% (0.60 1.0 0.02 0.02) = 0.000% HN LYS+ 108 - HA ARG+ 84 22.33 +/- 6.52 0.100% * 0.0268% (0.36 1.0 0.02 0.02) = 0.000% HN LYS+ 108 - HA GLU- 10 20.96 +/- 8.22 0.122% * 0.0202% (0.27 1.0 0.02 0.02) = 0.000% HN LYS+ 108 - HA GLU- 56 16.76 +/- 4.81 0.430% * 0.0057% (0.08 1.0 0.02 0.02) = 0.000% HN GLU- 109 - HA GLU- 64 18.82 +/- 4.61 0.097% * 0.0250% (0.34 1.0 0.02 0.02) = 0.000% HN GLY 114 - HA ARG+ 84 23.39 +/- 7.99 0.090% * 0.0248% (0.34 1.0 0.02 0.02) = 0.000% HN GLY 114 - HA GLU- 12 22.00 +/- 8.68 0.754% * 0.0028% (0.04 1.0 0.02 0.02) = 0.000% HN GLY 71 - HA ARG+ 84 13.10 +/- 2.01 0.160% * 0.0127% (0.17 1.0 0.02 0.02) = 0.000% HN LYS+ 108 - HA ASN 119 19.27 +/- 6.15 0.094% * 0.0210% (0.29 1.0 0.02 0.02) = 0.000% HN GLU- 109 - HA GLU- 56 17.05 +/- 4.73 0.196% * 0.0093% (0.13 1.0 0.02 0.02) = 0.000% HN GLU- 109 - HA SER 85 22.49 +/- 7.26 0.102% * 0.0167% (0.23 1.0 0.02 0.02) = 0.000% HN ASN 76 - HA ARG+ 84 15.07 +/- 1.03 0.088% * 0.0191% (0.26 1.0 0.02 0.02) = 0.000% HN GLY 71 - HA GLU- 75 10.43 +/- 1.30 0.287% * 0.0058% (0.08 1.0 0.02 0.02) = 0.000% HN ALA 103 - HA GLU- 56 15.42 +/- 3.86 0.191% * 0.0086% (0.12 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HA ASN 76 17.60 +/- 1.24 0.058% * 0.0271% (0.37 1.0 0.02 0.02) = 0.000% HN LYS+ 108 - HA GLU- 64 18.05 +/- 4.49 0.091% * 0.0152% (0.21 1.0 0.02 0.02) = 0.000% HN GLY 71 - HA GLU- 107 19.22 +/- 5.43 0.085% * 0.0157% (0.21 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HA SER 85 17.43 +/- 2.52 0.072% * 0.0177% (0.24 1.0 0.02 0.02) = 0.000% HN ASN 76 - HA GLU- 64 15.16 +/- 1.98 0.116% * 0.0108% (0.15 1.0 0.02 0.02) = 0.000% HN ALA 103 - HA ARG+ 84 23.20 +/- 2.40 0.027% * 0.0407% (0.55 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HA GLU- 75 18.98 +/- 1.77 0.049% * 0.0215% (0.29 1.0 0.02 0.02) = 0.000% HN LYS+ 108 - HA SER 85 22.25 +/- 7.11 0.104% * 0.0101% (0.14 1.0 0.02 0.02) = 0.000% HN GLY 114 - HA SER 85 23.74 +/- 8.92 0.102% * 0.0093% (0.13 1.0 0.02 0.02) = 0.000% HN GLY 71 - HA ASN 76 13.34 +/- 1.26 0.128% * 0.0073% (0.10 1.0 0.02 0.02) = 0.000% HN GLY 71 - HA LYS+ 108 20.06 +/- 5.76 0.095% * 0.0094% (0.13 1.0 0.02 0.02) = 0.000% HN GLY 71 - HA SER 85 14.19 +/- 2.76 0.137% * 0.0048% (0.07 1.0 0.02 0.02) = 0.000% HN LYS+ 108 - HA GLU- 12 21.01 +/- 7.70 0.216% * 0.0030% (0.04 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HA GLU- 12 14.99 +/- 2.65 0.116% * 0.0053% (0.07 1.0 0.02 0.02) = 0.000% HN ALA 103 - HA ASN 76 23.08 +/- 2.33 0.026% * 0.0235% (0.32 1.0 0.02 0.02) = 0.000% HN ALA 103 - HA GLU- 75 21.58 +/- 2.20 0.031% * 0.0187% (0.25 1.0 0.02 0.02) = 0.000% HN GLU- 109 - HA GLU- 75 25.38 +/- 4.29 0.028% * 0.0202% (0.27 1.0 0.02 0.02) = 0.000% HN GLU- 109 - HA ASN 76 26.34 +/- 3.79 0.021% * 0.0255% (0.35 1.0 0.02 0.02) = 0.000% HN GLY 71 - HA GLU- 64 16.96 +/- 1.68 0.072% * 0.0072% (0.10 1.0 0.02 0.02) = 0.000% HN ASN 76 - HA GLU- 107 25.84 +/- 3.49 0.021% * 0.0236% (0.32 1.0 0.02 0.02) = 0.000% HN ALA 103 - HA SER 85 23.65 +/- 3.59 0.030% * 0.0154% (0.21 1.0 0.02 0.02) = 0.000% HN GLY 71 - HA ASN 119 27.29 +/- 8.11 0.043% * 0.0100% (0.14 1.0 0.02 0.02) = 0.000% HN ASN 76 - HA SER 85 18.41 +/- 1.48 0.049% * 0.0072% (0.10 1.0 0.02 0.02) = 0.000% HN GLY 71 - HA GLU- 10 23.16 +/- 4.06 0.036% * 0.0096% (0.13 1.0 0.02 0.02) = 0.000% HN LYS+ 108 - HA ASN 76 25.81 +/- 3.43 0.021% * 0.0155% (0.21 1.0 0.02 0.02) = 0.000% HN ASN 76 - HA LYS+ 108 26.27 +/- 4.05 0.022% * 0.0142% (0.19 1.0 0.02 0.02) = 0.000% HN LYS+ 108 - HA GLU- 75 24.72 +/- 3.72 0.026% * 0.0123% (0.17 1.0 0.02 0.02) = 0.000% HN GLY 114 - HA ASN 76 25.97 +/- 5.55 0.021% * 0.0143% (0.19 1.0 0.02 0.02) = 0.000% HN ALA 103 - HA GLU- 12 25.21 +/- 4.76 0.062% * 0.0046% (0.06 1.0 0.02 0.02) = 0.000% HN GLY 114 - HA GLU- 75 25.81 +/- 5.40 0.023% * 0.0113% (0.15 1.0 0.02 0.02) = 0.000% HN ASN 76 - HA ASN 119 30.00 +/- 6.75 0.016% * 0.0150% (0.20 1.0 0.02 0.02) = 0.000% HN ASN 76 - HA GLU- 10 27.66 +/- 2.55 0.015% * 0.0144% (0.20 1.0 0.02 0.02) = 0.000% HN ASN 76 - HA GLU- 56 23.35 +/- 3.65 0.031% * 0.0040% (0.05 1.0 0.02 0.02) = 0.000% HN GLY 71 - HA GLU- 56 22.11 +/- 2.32 0.030% * 0.0027% (0.04 1.0 0.02 0.02) = 0.000% HN GLY 71 - HA GLU- 12 25.15 +/- 3.63 0.026% * 0.0014% (0.02 1.0 0.02 0.02) = 0.000% HN ASN 76 - HA GLU- 12 28.79 +/- 1.97 0.013% * 0.0022% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 1006 (8.36, 4.21, 56.81 ppm): 20 chemical-shift based assignments, quality = 0.435, support = 3.51, residual support = 13.5: O HN LYS+ 108 - HA LYS+ 108 2.68 +/- 0.27 44.194% * 50.8663% (0.45 10.0 3.63 18.24) = 52.346% kept * O HN GLU- 109 - HA LYS+ 108 2.79 +/- 0.51 42.626% * 47.9041% (0.42 10.0 3.40 8.23) = 47.549% kept HN GLU- 109 - HA GLU- 12 20.50 +/- 8.08 8.196% * 0.5252% (0.76 1.0 0.12 0.02) = 0.100% kept HN LYS+ 108 - HA GLU- 12 21.01 +/- 7.70 0.563% * 0.0914% (0.80 1.0 0.02 0.02) = 0.001% HN ALA 103 - HA LYS+ 108 12.94 +/- 2.97 0.909% * 0.0501% (0.44 1.0 0.02 0.02) = 0.001% HN LYS+ 108 - HA GLU- 10 20.96 +/- 8.22 0.313% * 0.0510% (0.45 1.0 0.02 0.02) = 0.000% HN GLU- 109 - HA GLU- 10 20.79 +/- 8.11 0.322% * 0.0480% (0.42 1.0 0.02 0.02) = 0.000% HN ALA 103 - HA GLU- 12 25.21 +/- 4.76 0.168% * 0.0900% (0.79 1.0 0.02 0.02) = 0.000% HN ALA 103 - HA GLU- 10 23.89 +/- 6.58 0.284% * 0.0502% (0.44 1.0 0.02 0.02) = 0.000% HN GLY 71 - HA ASP- 82 11.82 +/- 2.62 0.737% * 0.0174% (0.15 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HA GLU- 12 14.99 +/- 2.65 0.322% * 0.0383% (0.34 1.0 0.02 0.02) = 0.000% HN GLY 71 - HA LYS+ 108 20.06 +/- 5.76 0.269% * 0.0397% (0.35 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HA GLU- 10 16.35 +/- 3.24 0.302% * 0.0214% (0.19 1.0 0.02 0.02) = 0.000% HN GLY 71 - HA GLU- 12 25.15 +/- 3.63 0.090% * 0.0713% (0.63 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HA LYS+ 108 17.82 +/- 4.68 0.291% * 0.0213% (0.19 1.0 0.02 0.02) = 0.000% HN GLY 71 - HA GLU- 10 23.16 +/- 4.06 0.122% * 0.0397% (0.35 1.0 0.02 0.02) = 0.000% HN LYS+ 108 - HA ASP- 82 26.22 +/- 5.70 0.072% * 0.0223% (0.20 1.0 0.02 0.02) = 0.000% HN GLU- 109 - HA ASP- 82 26.68 +/- 6.02 0.066% * 0.0210% (0.18 1.0 0.02 0.02) = 0.000% HN ALA 103 - HA ASP- 82 25.62 +/- 2.51 0.052% * 0.0220% (0.19 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HA ASP- 82 20.39 +/- 1.47 0.104% * 0.0094% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 1007 (8.07, 4.22, 56.74 ppm): 36 chemical-shift based assignments, quality = 0.424, support = 1.37, residual support = 4.12: HN ASN 15 - HA GLU- 12 3.94 +/- 1.37 26.345% * 29.9515% (0.46 1.34 6.04) = 67.123% kept * HN LYS+ 110 - HA LYS+ 108 6.38 +/- 0.44 4.489% * 42.9340% (0.42 2.07 0.39) = 16.395% kept HN LYS+ 110 - HA GLU- 12 20.72 +/- 7.91 7.806% * 12.0347% (0.53 0.46 0.02) = 7.992% kept HN MET 118 - HA ASN 119 4.19 +/- 0.65 19.858% * 2.4136% (0.06 0.77 0.02) = 4.077% kept HN GLU- 75 - HA ASN 76 5.21 +/- 0.34 8.799% * 4.4869% (0.05 1.86 0.02) = 3.358% kept HN CYS 121 - HA ASN 119 5.32 +/- 0.77 9.124% * 0.6882% (0.06 0.24 0.02) = 0.534% kept HN LYS+ 110 - HA GLU- 107 8.55 +/- 1.00 2.053% * 0.7375% (0.14 0.11 0.02) = 0.129% kept HN ASN 15 - HA GLU- 10 8.30 +/- 1.90 4.101% * 0.3588% (0.37 0.02 0.02) = 0.125% kept HN MET 118 - HA LYS+ 108 17.89 +/- 5.29 1.301% * 0.4485% (0.46 0.02 0.02) = 0.050% HN LYS+ 110 - HA GLU- 10 21.15 +/- 8.37 0.941% * 0.4182% (0.43 0.02 0.02) = 0.033% HN CYS 121 - HA GLU- 12 24.85 +/- 9.39 0.551% * 0.5217% (0.53 0.02 0.02) = 0.024% HN ASN 15 - HA LYS+ 108 20.19 +/- 7.11 0.801% * 0.3552% (0.36 0.02 0.02) = 0.024% HN CYS 121 - HA LYS+ 108 18.81 +/- 6.24 0.615% * 0.4141% (0.42 0.02 0.02) = 0.022% HN CYS 121 - HA GLU- 10 26.33 +/-10.32 0.446% * 0.4182% (0.43 0.02 0.02) = 0.016% HN MET 118 - HA GLU- 12 24.54 +/- 8.44 0.301% * 0.5652% (0.58 0.02 0.02) = 0.014% HN MET 118 - HA GLU- 107 18.86 +/- 5.70 0.790% * 0.1467% (0.15 0.02 0.02) = 0.010% HN MET 118 - HA GLU- 10 25.87 +/- 9.49 0.254% * 0.4531% (0.46 0.02 0.02) = 0.010% HN VAL 122 - HA GLU- 12 24.47 +/- 9.53 0.760% * 0.1451% (0.15 0.02 0.02) = 0.009% HN VAL 122 - HA LYS+ 108 17.97 +/- 5.55 0.751% * 0.1151% (0.12 0.02 0.02) = 0.007% HN LYS+ 110 - HA ASN 119 17.08 +/- 5.62 1.480% * 0.0580% (0.06 0.02 0.02) = 0.007% HN VAL 122 - HA ASN 119 6.89 +/- 1.37 5.090% * 0.0161% (0.02 0.02 0.02) = 0.007% HN ASN 15 - HA GLU- 107 21.18 +/- 6.99 0.590% * 0.1162% (0.12 0.02 0.02) = 0.006% HN CYS 121 - HA GLU- 107 20.20 +/- 6.57 0.472% * 0.1354% (0.14 0.02 0.02) = 0.005% HN GLU- 75 - HA LYS+ 108 23.81 +/- 4.47 0.135% * 0.4485% (0.46 0.02 0.02) = 0.005% HN GLU- 75 - HA GLU- 10 24.73 +/- 2.51 0.086% * 0.4531% (0.46 0.02 0.02) = 0.003% HN VAL 122 - HA GLU- 10 25.90 +/-10.29 0.331% * 0.1163% (0.12 0.02 0.02) = 0.003% HN GLU- 75 - HA GLU- 12 26.11 +/- 1.95 0.066% * 0.5652% (0.58 0.02 0.02) = 0.003% HN ASN 15 - HA ASN 119 24.01 +/- 9.02 0.503% * 0.0498% (0.05 0.02 0.02) = 0.002% HN VAL 122 - HA GLU- 107 19.36 +/- 5.88 0.590% * 0.0377% (0.04 0.02 0.02) = 0.002% HN GLU- 75 - HA GLU- 107 23.39 +/- 4.09 0.116% * 0.1467% (0.15 0.02 0.02) = 0.001% HN GLU- 75 - HA ASN 119 28.46 +/- 7.47 0.085% * 0.0629% (0.06 0.02 0.02) = 0.000% HN LYS+ 110 - HA ASN 76 26.89 +/- 4.36 0.087% * 0.0445% (0.05 0.02 0.02) = 0.000% HN MET 118 - HA ASN 76 28.17 +/- 6.34 0.078% * 0.0482% (0.05 0.02 0.02) = 0.000% HN CYS 121 - HA ASN 76 30.18 +/- 7.35 0.064% * 0.0445% (0.05 0.02 0.02) = 0.000% HN ASN 15 - HA ASN 76 25.74 +/- 1.80 0.071% * 0.0382% (0.04 0.02 0.02) = 0.000% HN VAL 122 - HA ASN 76 29.86 +/- 7.35 0.068% * 0.0124% (0.01 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.30 A, kept. Peak 1009 (7.35, 4.28, 56.67 ppm): 28 chemical-shift based assignments, quality = 0.25, support = 0.02, residual support = 0.02: QE PHE 34 - HA ARG+ 84 8.58 +/- 1.36 10.526% * 7.9982% (0.38 0.02 0.02) = 21.618% kept HZ PHE 34 - HA ARG+ 84 10.53 +/- 1.57 5.625% * 7.9982% (0.38 0.02 0.02) = 11.553% kept HE22 GLN 102 - HA GLU- 107 12.48 +/- 3.23 6.955% * 4.9367% (0.24 0.02 0.02) = 8.817% kept HE22 GLN 102 - HA GLU- 64 10.95 +/- 5.26 10.039% * 3.4023% (0.16 0.02 0.02) = 8.771% kept HE22 GLN 102 - HA ASN 119 20.57 +/- 6.74 6.186% * 3.8975% (0.19 0.02 0.02) = 6.192% kept HZ2 TRP 51 - HA GLU- 107 12.27 +/- 4.12 6.929% * 3.2221% (0.15 0.02 0.02) = 5.733% kept HZ2 TRP 51 - HA GLU- 64 10.22 +/- 1.86 7.683% * 2.2206% (0.11 0.02 0.02) = 4.381% kept QE PHE 34 - HA SER 85 10.74 +/- 2.15 6.533% * 2.5951% (0.12 0.02 0.02) = 4.353% kept HE22 GLN 102 - HA ARG+ 84 21.14 +/- 2.99 1.087% * 12.2543% (0.59 0.02 0.02) = 3.421% kept HZ2 TRP 51 - HA ARG+ 84 18.14 +/- 1.45 1.511% * 7.9982% (0.38 0.02 0.02) = 3.104% kept HZ PHE 34 - HA SER 85 12.66 +/- 2.29 3.367% * 2.5951% (0.12 0.02 0.02) = 2.243% kept QE PHE 34 - HA GLU- 64 14.10 +/- 1.85 3.510% * 2.2206% (0.11 0.02 0.02) = 2.001% kept QE PHE 34 - HA GLU- 107 17.85 +/- 4.40 2.383% * 3.2221% (0.15 0.02 0.02) = 1.972% kept QE PHE 34 - HA ASN 76 12.42 +/- 1.19 3.689% * 1.8262% (0.09 0.02 0.02) = 1.730% kept HZ PHE 34 - HA GLU- 64 15.37 +/- 2.12 2.920% * 2.2206% (0.11 0.02 0.02) = 1.665% kept HZ PHE 34 - HA GLU- 107 19.38 +/- 4.86 1.828% * 3.2221% (0.15 0.02 0.02) = 1.513% kept QE PHE 34 - HA ASN 119 20.26 +/- 7.24 2.119% * 2.5438% (0.12 0.02 0.02) = 1.384% kept QE PHE 34 - HA GLU- 75 13.66 +/- 1.05 3.063% * 1.6587% (0.08 0.02 0.02) = 1.304% kept HE22 GLN 102 - HA SER 85 21.97 +/- 3.70 1.091% * 3.9760% (0.19 0.02 0.02) = 1.114% kept HZ2 TRP 51 - HA ASN 119 20.43 +/- 5.84 1.635% * 2.5438% (0.12 0.02 0.02) = 1.068% kept HZ PHE 34 - HA ASN 76 14.92 +/- 1.25 2.165% * 1.8262% (0.09 0.02 0.02) = 1.015% kept HZ PHE 34 - HA GLU- 75 16.18 +/- 1.27 1.901% * 1.6587% (0.08 0.02 0.02) = 0.810% kept HZ2 TRP 51 - HA SER 85 19.17 +/- 1.36 1.203% * 2.5951% (0.12 0.02 0.02) = 0.802% kept HZ PHE 34 - HA ASN 119 22.48 +/- 7.55 1.198% * 2.5438% (0.12 0.02 0.02) = 0.782% kept HE22 GLN 102 - HA GLU- 75 19.45 +/- 2.90 1.195% * 2.5413% (0.12 0.02 0.02) = 0.780% kept HZ2 TRP 51 - HA GLU- 75 18.77 +/- 1.86 1.543% * 1.6587% (0.08 0.02 0.02) = 0.657% kept HE22 GLN 102 - HA ASN 76 20.59 +/- 2.98 0.890% * 2.7979% (0.13 0.02 0.02) = 0.640% kept HZ2 TRP 51 - HA ASN 76 19.07 +/- 1.56 1.226% * 1.8262% (0.09 0.02 0.02) = 0.575% kept Distance limit 3.77 A violated in 17 structures by 2.45 A, eliminated. Peak unassigned. Peak 1012 (4.80, 4.28, 56.88 ppm): 32 chemical-shift based assignments, quality = 0.452, support = 2.38, residual support = 3.86: HA GLU- 18 - HA SER 85 8.02 +/- 2.86 12.073% * 40.5773% (0.48 2.54 5.82) = 50.606% kept HA GLU- 18 - HA ARG+ 84 7.72 +/- 1.98 9.191% * 41.1110% (0.46 2.69 2.34) = 39.031% kept HB THR 39 - HA GLU- 75 9.00 +/- 0.89 6.026% * 5.9662% (0.32 0.56 0.02) = 3.714% kept HA LEU 23 - HA GLU- 107 11.40 +/- 4.49 6.969% * 4.8594% (0.43 0.34 0.02) = 3.498% kept HA ASN 15 - HA GLU- 10 7.63 +/- 2.23 12.883% * 1.5830% (0.06 0.75 0.02) = 2.107% kept HA LEU 23 - HA GLU- 56 11.31 +/- 1.90 4.025% * 0.3336% (0.50 0.02 0.02) = 0.139% kept HB THR 39 - HA ARG+ 84 11.19 +/- 1.58 4.168% * 0.2839% (0.43 0.02 0.02) = 0.122% kept HA LEU 23 - HA GLU- 64 13.16 +/- 2.77 2.719% * 0.4348% (0.65 0.02 0.02) = 0.122% kept HB THR 39 - HA SER 85 15.06 +/- 2.43 3.681% * 0.2969% (0.45 0.02 0.02) = 0.113% kept HA GLU- 18 - HA GLU- 107 20.54 +/- 7.05 3.265% * 0.1712% (0.26 0.02 0.02) = 0.058% HA LEU 23 - HA SER 85 17.16 +/- 1.52 1.032% * 0.5338% (0.80 0.02 0.02) = 0.057% HA LEU 23 - HA ARG+ 84 16.74 +/- 0.91 0.937% * 0.5104% (0.77 0.02 0.02) = 0.049% HA ASN 15 - HA SER 85 13.90 +/- 3.56 1.549% * 0.2746% (0.41 0.02 0.02) = 0.044% HA ASN 15 - HA GLU- 107 20.66 +/- 7.05 2.426% * 0.1472% (0.22 0.02 0.02) = 0.037% HA LEU 23 - HA LYS+ 108 12.37 +/- 3.94 4.124% * 0.0826% (0.12 0.02 0.02) = 0.035% HA GLU- 18 - HA LYS+ 108 19.81 +/- 7.74 6.824% * 0.0494% (0.07 0.02 0.02) = 0.035% HA ASN 15 - HA ARG+ 84 14.39 +/- 2.29 1.222% * 0.2626% (0.39 0.02 0.02) = 0.033% HA LEU 23 - HA GLU- 75 18.99 +/- 1.10 0.664% * 0.3858% (0.58 0.02 0.02) = 0.026% HA GLU- 18 - HA GLU- 10 10.82 +/- 3.08 5.208% * 0.0491% (0.07 0.02 0.02) = 0.026% HB THR 39 - HA GLU- 64 17.40 +/- 1.81 0.993% * 0.2418% (0.36 0.02 0.02) = 0.025% HA LEU 23 - HA GLU- 10 16.22 +/- 5.19 2.739% * 0.0820% (0.12 0.02 0.02) = 0.023% HA GLU- 18 - HA GLU- 64 21.38 +/- 2.22 0.582% * 0.2602% (0.39 0.02 0.02) = 0.016% HA ASN 15 - HA GLU- 56 18.06 +/- 3.10 0.810% * 0.1717% (0.26 0.02 0.02) = 0.014% HA GLU- 18 - HA GLU- 75 19.27 +/- 1.48 0.558% * 0.2309% (0.35 0.02 0.02) = 0.013% HA GLU- 18 - HA GLU- 56 19.07 +/- 2.89 0.603% * 0.1997% (0.30 0.02 0.02) = 0.012% HA ASN 15 - HA LYS+ 108 19.79 +/- 7.10 2.639% * 0.0425% (0.06 0.02 0.02) = 0.012% HA ASN 15 - HA GLU- 64 23.34 +/- 2.63 0.448% * 0.2237% (0.34 0.02 0.02) = 0.010% HB THR 39 - HA GLU- 56 22.55 +/- 3.54 0.430% * 0.1856% (0.28 0.02 0.02) = 0.008% HA ASN 15 - HA GLU- 75 24.60 +/- 1.51 0.281% * 0.1985% (0.30 0.02 0.02) = 0.006% HB THR 39 - HA GLU- 107 26.37 +/- 3.60 0.254% * 0.1591% (0.24 0.02 0.02) = 0.004% HB THR 39 - HA GLU- 10 23.85 +/- 3.00 0.362% * 0.0456% (0.07 0.02 0.02) = 0.002% HB THR 39 - HA LYS+ 108 26.26 +/- 4.54 0.315% * 0.0459% (0.07 0.02 0.02) = 0.001% Distance limit 3.50 A violated in 9 structures by 1.64 A, kept. Peak 1014 (4.44, 4.25, 56.86 ppm): 88 chemical-shift based assignments, quality = 0.494, support = 0.736, residual support = 0.758: HB THR 24 - HA GLU- 107 10.14 +/- 6.07 12.247% * 22.6383% (0.85 1.0 0.66 0.52) = 42.817% kept O HA PRO 86 - HA SER 85 4.42 +/- 0.07 9.719% * 25.0944% (0.06 10.0 1.00 1.41) = 37.663% kept HB THR 24 - HA LYS+ 108 11.63 +/- 4.91 1.851% * 17.7640% (0.91 1.0 0.49 0.02) = 5.078% kept HA LYS+ 111 - HA LYS+ 108 8.03 +/- 2.44 6.747% * 3.9223% (0.89 1.0 0.11 0.02) = 4.087% kept HA HIS+ 14 - HA GLU- 12 5.98 +/- 1.05 5.823% * 4.0638% (0.12 1.0 0.85 0.02) = 3.654% kept HA LYS+ 66 - HA GLU- 75 9.69 +/- 1.43 1.943% * 4.4284% (0.29 1.0 0.37 0.02) = 1.329% kept HA LYS+ 66 - HA GLU- 64 6.91 +/- 0.47 2.629% * 2.9620% (0.31 1.0 0.24 0.02) = 1.203% kept HA MET 118 - HA ASN 119 4.84 +/- 0.38 7.856% * 0.8142% (0.09 1.0 0.24 0.02) = 0.988% kept HA PRO 86 - HA ARG+ 84 6.50 +/- 0.48 3.153% * 1.6506% (0.06 1.0 0.63 0.02) = 0.804% kept HA LYS+ 111 - HA GLU- 10 21.36 +/- 9.39 5.891% * 0.7169% (0.89 1.0 0.02 0.02) = 0.652% kept HB THR 24 - HA GLU- 10 17.89 +/- 6.44 4.414% * 0.7282% (0.90 1.0 0.02 0.02) = 0.496% kept HA LYS+ 111 - HA GLU- 12 21.00 +/- 8.65 0.989% * 1.8221% (0.37 1.0 0.12 0.02) = 0.278% kept HA LYS+ 111 - HA GLU- 107 10.05 +/- 2.46 1.320% * 0.6725% (0.83 1.0 0.02 0.02) = 0.137% kept HA LYS+ 111 - HA GLU- 56 15.50 +/- 6.58 2.215% * 0.2424% (0.30 1.0 0.02 0.02) = 0.083% HA LYS+ 111 - HA ASN 119 16.21 +/- 5.21 4.399% * 0.1092% (0.14 1.0 0.02 0.02) = 0.074% HA GLU- 50 - HA GLU- 56 11.05 +/- 3.44 3.439% * 0.1032% (0.13 1.0 0.02 0.02) = 0.055% HA LYS+ 111 - HA GLU- 64 17.85 +/- 6.09 0.663% * 0.4582% (0.57 1.0 0.02 0.02) = 0.047% HB THR 24 - HA GLU- 56 12.68 +/- 3.51 1.136% * 0.2462% (0.31 1.0 0.02 0.02) = 0.043% HA HIS+ 14 - HA GLU- 10 10.40 +/- 1.83 1.083% * 0.2293% (0.28 1.0 0.02 0.02) = 0.038% HA HIS+ 14 - HA LYS+ 108 20.85 +/- 7.52 0.936% * 0.2304% (0.29 1.0 0.02 0.02) = 0.033% HA MET 118 - HA LYS+ 108 18.06 +/- 5.09 0.470% * 0.4528% (0.56 1.0 0.02 0.02) = 0.033% HB THR 24 - HA GLU- 64 15.85 +/- 3.07 0.369% * 0.4654% (0.58 1.0 0.02 0.02) = 0.027% HA PRO 86 - HA GLU- 10 13.18 +/- 5.55 1.056% * 0.1470% (0.18 1.0 0.02 0.02) = 0.024% HA GLU- 50 - HA GLU- 10 15.03 +/- 3.48 0.502% * 0.3054% (0.38 1.0 0.02 0.02) = 0.024% HA MET 118 - HA GLU- 56 20.22 +/- 8.70 0.827% * 0.1523% (0.19 1.0 0.02 0.02) = 0.019% HA MET 118 - HA GLU- 107 19.25 +/- 5.46 0.296% * 0.4227% (0.52 1.0 0.02 0.02) = 0.019% HA LYS+ 66 - HA LYS+ 108 19.06 +/- 3.93 0.295% * 0.3927% (0.49 1.0 0.02 0.02) = 0.018% HA HIS+ 14 - HA GLU- 107 21.88 +/- 7.42 0.538% * 0.2151% (0.27 1.0 0.02 0.02) = 0.018% HA GLU- 50 - HA LYS+ 108 17.81 +/- 5.17 0.356% * 0.3069% (0.38 1.0 0.02 0.02) = 0.017% HA GLU- 50 - HA GLU- 12 13.25 +/- 2.96 0.590% * 0.1272% (0.16 1.0 0.02 0.02) = 0.012% HA GLU- 50 - HA GLU- 64 15.53 +/- 1.87 0.380% * 0.1952% (0.24 1.0 0.02 0.02) = 0.011% HA PRO 116 - HA GLU- 56 18.12 +/- 8.91 1.623% * 0.0387% (0.05 1.0 0.02 0.02) = 0.010% HB THR 24 - HA GLU- 12 19.13 +/- 3.67 0.207% * 0.3034% (0.38 1.0 0.02 0.02) = 0.010% HA MET 118 - HA SER 85 25.76 +/-11.47 0.405% * 0.1538% (0.19 1.0 0.02 0.02) = 0.010% HA PRO 116 - HA LYS+ 108 16.65 +/- 4.05 0.522% * 0.1152% (0.14 1.0 0.02 0.02) = 0.009% HA LYS+ 66 - HA GLU- 107 18.55 +/- 3.36 0.164% * 0.3666% (0.45 1.0 0.02 0.02) = 0.009% HA MET 118 - HA GLU- 10 26.40 +/- 9.17 0.129% * 0.4506% (0.56 1.0 0.02 0.02) = 0.009% HA GLU- 50 - HA GLU- 107 18.47 +/- 4.74 0.191% * 0.2865% (0.36 1.0 0.02 0.02) = 0.008% HA LYS+ 66 - HA GLU- 56 14.61 +/- 2.93 0.407% * 0.1321% (0.16 1.0 0.02 0.02) = 0.008% HA PRO 86 - HA GLU- 107 22.64 +/- 6.97 0.337% * 0.1379% (0.17 1.0 0.02 0.02) = 0.007% HA PRO 86 - HA LYS+ 108 22.21 +/- 7.19 0.285% * 0.1477% (0.18 1.0 0.02 0.02) = 0.006% HA LYS+ 111 - HA SER 85 23.60 +/- 6.98 0.168% * 0.2447% (0.30 1.0 0.02 0.02) = 0.006% HA PRO 86 - HA ASN 119 24.69 +/-11.75 1.621% * 0.0224% (0.03 1.0 0.02 0.02) = 0.006% HA LYS+ 66 - HA ARG+ 84 15.42 +/- 1.13 0.257% * 0.1388% (0.17 1.0 0.02 0.02) = 0.006% HA LYS+ 111 - HA ARG+ 84 23.43 +/- 6.17 0.138% * 0.2545% (0.32 1.0 0.02 0.02) = 0.005% HA MET 118 - HA ARG+ 84 25.73 +/-10.04 0.218% * 0.1600% (0.20 1.0 0.02 0.02) = 0.005% HA PRO 116 - HA GLU- 107 17.66 +/- 4.15 0.322% * 0.1075% (0.13 1.0 0.02 0.02) = 0.005% HA LYS+ 66 - HA GLU- 10 22.83 +/- 4.11 0.087% * 0.3908% (0.48 1.0 0.02 0.02) = 0.005% HA MET 118 - HA GLU- 64 23.18 +/- 5.91 0.110% * 0.2880% (0.36 1.0 0.02 0.02) = 0.005% HB THR 24 - HA GLU- 75 22.97 +/- 1.40 0.071% * 0.4431% (0.55 1.0 0.02 0.02) = 0.005% HA PRO 116 - HA ASN 119 8.36 +/- 1.32 1.725% * 0.0175% (0.02 1.0 0.02 0.02) = 0.005% HA PRO 86 - HA GLU- 12 14.64 +/- 4.52 0.476% * 0.0613% (0.08 1.0 0.02 0.02) = 0.005% HA LYS+ 111 - HA GLU- 75 25.61 +/- 4.31 0.067% * 0.4362% (0.54 1.0 0.02 0.02) = 0.005% HA MET 118 - HA GLU- 12 24.98 +/- 8.18 0.155% * 0.1877% (0.23 1.0 0.02 0.02) = 0.004% HA GLU- 50 - HA SER 85 17.37 +/- 2.71 0.258% * 0.1043% (0.13 1.0 0.02 0.02) = 0.004% HB THR 24 - HA SER 85 20.78 +/- 1.60 0.104% * 0.2486% (0.31 1.0 0.02 0.02) = 0.004% HA GLU- 50 - HA ARG+ 84 15.99 +/- 1.95 0.228% * 0.1084% (0.13 1.0 0.02 0.02) = 0.004% HB THR 24 - HA ARG+ 84 20.82 +/- 0.96 0.094% * 0.2585% (0.32 1.0 0.02 0.02) = 0.004% HA LYS+ 66 - HA SER 85 18.04 +/- 1.59 0.182% * 0.1334% (0.17 1.0 0.02 0.02) = 0.004% HA PRO 116 - HA GLU- 10 25.41 +/- 9.69 0.211% * 0.1146% (0.14 1.0 0.02 0.02) = 0.004% HA PRO 116 - HA GLU- 12 24.18 +/- 8.97 0.501% * 0.0478% (0.06 1.0 0.02 0.02) = 0.004% HA PRO 116 - HA SER 85 25.37 +/-10.98 0.596% * 0.0391% (0.05 1.0 0.02 0.02) = 0.004% HA GLU- 50 - HA GLU- 75 20.87 +/- 1.54 0.102% * 0.1858% (0.23 1.0 0.02 0.02) = 0.003% HA PRO 116 - HA GLU- 64 20.74 +/- 6.98 0.232% * 0.0733% (0.09 1.0 0.02 0.02) = 0.003% HA HIS+ 14 - HA SER 85 16.83 +/- 3.24 0.211% * 0.0783% (0.10 1.0 0.02 0.02) = 0.003% HA HIS+ 14 - HA ASN 119 23.81 +/- 9.21 0.430% * 0.0349% (0.04 1.0 0.02 0.02) = 0.002% HA PRO 116 - HA ARG+ 84 25.08 +/- 9.77 0.366% * 0.0407% (0.05 1.0 0.02 0.02) = 0.002% HB THR 24 - HA ASN 119 22.21 +/- 6.56 0.128% * 0.1110% (0.14 1.0 0.02 0.02) = 0.002% HA HIS+ 14 - HA GLU- 56 19.15 +/- 3.56 0.178% * 0.0775% (0.10 1.0 0.02 0.02) = 0.002% HA GLU- 50 - HA ASN 119 21.04 +/- 7.96 0.293% * 0.0465% (0.06 1.0 0.02 0.02) = 0.002% HA MET 118 - HA GLU- 75 29.76 +/- 5.45 0.047% * 0.2742% (0.34 1.0 0.02 0.02) = 0.002% HA HIS+ 14 - HA ARG+ 84 17.53 +/- 2.05 0.156% * 0.0814% (0.10 1.0 0.02 0.02) = 0.002% HA LYS+ 66 - HA GLU- 12 23.49 +/- 2.05 0.071% * 0.1628% (0.20 1.0 0.02 0.02) = 0.002% HA HIS+ 14 - HA GLU- 64 25.57 +/- 2.81 0.071% * 0.1465% (0.18 1.0 0.02 0.02) = 0.002% HA PRO 86 - HA GLU- 75 19.84 +/- 1.22 0.113% * 0.0895% (0.11 1.0 0.02 0.02) = 0.002% HA PRO 86 - HA GLU- 64 24.82 +/- 3.05 0.077% * 0.0940% (0.12 1.0 0.02 0.02) = 0.001% HA HIS+ 14 - HA GLU- 75 27.70 +/- 2.01 0.040% * 0.1395% (0.17 1.0 0.02 0.02) = 0.001% HA LYS+ 66 - HA ASP- 82 16.23 +/- 1.13 0.220% * 0.0210% (0.03 1.0 0.02 0.02) = 0.001% HA LYS+ 66 - HA ASN 119 24.18 +/- 5.33 0.072% * 0.0596% (0.07 1.0 0.02 0.02) = 0.001% HA PRO 116 - HA GLU- 75 28.14 +/- 5.87 0.060% * 0.0697% (0.09 1.0 0.02 0.02) = 0.001% HA MET 118 - HA ASP- 82 29.89 +/-10.24 0.161% * 0.0243% (0.03 1.0 0.02 0.02) = 0.001% HA PRO 86 - HA ASP- 82 12.35 +/- 1.21 0.492% * 0.0079% (0.01 1.0 0.02 0.02) = 0.001% HA PRO 86 - HA GLU- 56 23.51 +/- 3.38 0.070% * 0.0497% (0.06 1.0 0.02 0.02) = 0.001% HB THR 24 - HA ASP- 82 24.68 +/- 2.02 0.066% * 0.0392% (0.05 1.0 0.02 0.02) = 0.000% HA LYS+ 111 - HA ASP- 82 27.54 +/- 5.73 0.062% * 0.0386% (0.05 1.0 0.02 0.02) = 0.000% HA GLU- 50 - HA ASP- 82 21.31 +/- 1.67 0.095% * 0.0164% (0.02 1.0 0.02 0.02) = 0.000% HA PRO 116 - HA ASP- 82 29.30 +/- 9.40 0.137% * 0.0062% (0.01 1.0 0.02 0.02) = 0.000% HA HIS+ 14 - HA ASP- 82 24.08 +/- 1.69 0.058% * 0.0123% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.52 A, kept. Peak 1021 (4.26, 4.26, 56.70 ppm): 10 diagonal assignments: * HA GLU- 107 - HA GLU- 107 (0.73) kept HA ARG+ 84 - HA ARG+ 84 (0.56) kept HA ASN 119 - HA ASN 119 (0.44) kept HA GLU- 64 - HA GLU- 64 (0.41) kept HA GLU- 75 - HA GLU- 75 (0.33) kept HA ASN 76 - HA ASN 76 (0.31) kept HA SER 85 - HA SER 85 (0.22) kept HA GLU- 56 - HA GLU- 56 (0.15) kept HA GLU- 10 - HA GLU- 10 (0.13) kept HA LYS+ 108 - HA LYS+ 108 (0.13) kept Peak 1032 (4.22, 4.21, 56.84 ppm): 4 diagonal assignments: * HA GLU- 12 - HA GLU- 12 (0.89) kept HA LYS+ 108 - HA LYS+ 108 (0.24) kept HA GLU- 10 - HA GLU- 10 (0.24) kept HA ASP- 82 - HA ASP- 82 (0.16) kept Peak 1051 (1.99, 4.25, 56.88 ppm): 126 chemical-shift based assignments, quality = 0.457, support = 2.95, residual support = 20.4: * O T HB2 LYS+ 108 - HA LYS+ 108 2.76 +/- 0.24 12.799% * 21.6127% (0.65 10.0 10.00 2.76 18.24) = 39.855% kept O T HB3 GLU- 56 - HA GLU- 56 2.63 +/- 0.30 15.559% * 8.5182% (0.26 10.0 10.00 3.87 35.65) = 19.095% kept O T HB3 GLU- 107 - HA GLU- 107 2.76 +/- 0.18 12.994% * 8.5213% (0.26 10.0 10.00 3.34 10.96) = 15.953% kept O T HB3 GLU- 75 - HA GLU- 75 2.82 +/- 0.16 12.077% * 5.2740% (0.16 10.0 10.00 2.96 41.27) = 9.176% kept T HB2 LYS+ 108 - HA GLU- 107 5.26 +/- 0.78 2.233% * 27.4862% (0.83 1.0 10.00 2.03 6.07) = 8.842% kept T HB2 GLU- 18 - HA ARG+ 84 7.31 +/- 2.12 2.965% * 4.9632% (0.26 1.0 10.00 1.14 2.34) = 2.120% kept T HB3 GLU- 107 - HA LYS+ 108 5.18 +/- 0.50 2.165% * 6.7004% (0.20 1.0 10.00 2.93 6.07) = 2.090% kept T HB2 GLU- 18 - HA SER 85 8.26 +/- 3.21 2.572% * 4.0468% (0.28 1.0 10.00 0.87 5.82) = 1.500% kept HB2 PRO 86 - HA SER 85 5.20 +/- 0.21 1.891% * 2.5536% (0.39 1.0 1.00 3.98 1.41) = 0.696% kept T HB2 HIS+ 14 - HA GLU- 10 10.91 +/- 2.68 0.606% * 3.3467% (0.47 1.0 10.00 0.43 0.02) = 0.292% kept T HB2 HIS+ 14 - HA GLU- 12 7.10 +/- 0.67 0.795% * 1.4484% (0.14 1.0 10.00 0.64 0.02) = 0.166% kept HB2 PRO 86 - HA GLU- 10 13.11 +/- 6.34 0.644% * 0.7183% (0.52 1.0 1.00 0.83 0.02) = 0.067% HG2 PRO 112 - HA GLU- 10 20.88 +/- 8.81 0.835% * 0.2254% (0.37 1.0 1.00 0.36 0.02) = 0.027% HG2 PRO 112 - HA LYS+ 108 9.49 +/- 2.32 1.199% * 0.1116% (0.38 1.0 1.00 0.18 0.02) = 0.019% HG2 PRO 112 - HA GLU- 56 14.13 +/- 7.16 0.852% * 0.1361% (0.25 1.0 1.00 0.32 0.02) = 0.017% T HB2 GLU- 18 - HA GLU- 10 12.33 +/- 3.72 0.438% * 0.1259% (0.38 1.0 10.00 0.02 0.02) = 0.008% HG3 PRO 112 - HA GLU- 56 14.81 +/- 7.24 3.739% * 0.0092% (0.28 1.0 1.00 0.02 0.02) = 0.005% T HB3 GLU- 56 - HA GLU- 64 13.39 +/- 3.49 0.222% * 0.1413% (0.43 1.0 10.00 0.02 0.02) = 0.005% T HB3 GLU- 56 - HA GLU- 107 17.34 +/- 5.66 0.194% * 0.1612% (0.49 1.0 10.00 0.02 0.02) = 0.005% T HB2 HIS+ 14 - HA GLU- 107 21.96 +/- 7.30 0.143% * 0.1983% (0.60 1.0 10.00 0.02 0.02) = 0.004% T HB2 GLU- 18 - HA LYS+ 108 21.64 +/- 7.58 0.199% * 0.1268% (0.38 1.0 10.00 0.02 0.02) = 0.004% T HB2 LYS+ 108 - HA GLU- 12 20.70 +/- 8.17 0.401% * 0.0628% (0.19 1.0 10.00 0.02 0.02) = 0.004% T HB2 HIS+ 14 - HA LYS+ 108 20.94 +/- 7.31 0.147% * 0.1559% (0.47 1.0 10.00 0.02 0.02) = 0.003% T HB2 GLU- 18 - HA GLU- 107 22.25 +/- 6.89 0.138% * 0.1612% (0.49 1.0 10.00 0.02 0.02) = 0.003% T HB2 LYS+ 108 - HA GLU- 10 20.93 +/- 8.31 0.085% * 0.2146% (0.65 1.0 10.00 0.02 0.02) = 0.003% T HB3 GLU- 56 - HA LYS+ 108 17.68 +/- 5.00 0.128% * 0.1268% (0.38 1.0 10.00 0.02 0.02) = 0.002% HG2 PRO 116 - HA GLU- 56 16.41 +/- 9.27 3.100% * 0.0050% (0.15 1.0 1.00 0.02 0.02) = 0.002% HG3 PRO 112 - HA GLU- 107 10.64 +/- 3.45 0.869% * 0.0174% (0.52 1.0 1.00 0.02 0.02) = 0.002% HG3 PRO 112 - HA LYS+ 108 9.54 +/- 2.55 0.933% * 0.0136% (0.41 1.0 1.00 0.02 0.02) = 0.002% T HB2 HIS+ 14 - HA SER 85 17.08 +/- 3.90 0.097% * 0.1144% (0.35 1.0 10.00 0.02 0.02) = 0.002% HG3 PRO 112 - HA GLU- 10 21.21 +/- 8.91 0.806% * 0.0135% (0.41 1.0 1.00 0.02 0.02) = 0.002% T HB3 GLU- 107 - HA GLU- 10 21.05 +/- 8.31 0.156% * 0.0665% (0.20 1.0 10.00 0.02 0.02) = 0.001% HB VAL 73 - HA GLU- 75 6.76 +/- 0.93 1.143% * 0.0087% (0.26 1.0 1.00 0.02 0.15) = 0.001% HB2 PRO 86 - HA ARG+ 84 7.54 +/- 1.17 0.788% * 0.0121% (0.36 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 112 - HA GLU- 107 10.65 +/- 2.89 0.470% * 0.0159% (0.48 1.0 1.00 0.02 0.02) = 0.001% T HB3 GLU- 56 - HA GLU- 10 20.92 +/- 5.21 0.058% * 0.1259% (0.38 1.0 10.00 0.02 0.02) = 0.001% T HB2 HIS+ 14 - HA GLU- 56 19.02 +/- 3.94 0.063% * 0.1047% (0.32 1.0 10.00 0.02 0.02) = 0.001% T HB3 GLU- 107 - HA GLU- 56 17.15 +/- 4.63 0.147% * 0.0450% (0.14 1.0 10.00 0.02 0.02) = 0.001% HB3 PRO 31 - HA GLU- 10 8.81 +/- 2.94 1.767% * 0.0037% (0.11 1.0 1.00 0.02 0.02) = 0.001% T HB2 HIS+ 14 - HA ARG+ 84 17.79 +/- 2.80 0.059% * 0.1075% (0.32 1.0 10.00 0.02 0.02) = 0.001% HG2 PRO 112 - HA GLU- 64 15.73 +/- 6.84 0.431% * 0.0139% (0.42 1.0 1.00 0.02 0.02) = 0.001% T HB3 GLU- 75 - HA ARG+ 84 13.01 +/- 1.96 0.172% * 0.0345% (0.10 1.0 10.00 0.02 0.02) = 0.001% T HB2 GLU- 18 - HA GLU- 75 18.80 +/- 1.69 0.044% * 0.1338% (0.40 1.0 10.00 0.02 0.02) = 0.001% T HB3 GLU- 75 - HA GLU- 64 16.71 +/- 2.54 0.104% * 0.0557% (0.17 1.0 10.00 0.02 0.02) = 0.001% T HB3 GLU- 107 - HA GLU- 64 18.14 +/- 4.57 0.072% * 0.0747% (0.23 1.0 10.00 0.02 0.02) = 0.001% HG2 PRO 116 - HA LYS+ 108 15.33 +/- 4.70 0.620% * 0.0074% (0.22 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 108 - HA GLU- 56 16.67 +/- 5.38 0.301% * 0.0145% (0.44 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 31 - HA LYS+ 108 18.22 +/- 8.39 1.163% * 0.0037% (0.11 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 112 - HA GLU- 64 16.27 +/- 6.86 0.284% * 0.0152% (0.46 1.0 1.00 0.02 0.02) = 0.001% T HB2 GLU- 18 - HA GLU- 64 21.84 +/- 2.05 0.030% * 0.1413% (0.43 1.0 10.00 0.02 0.02) = 0.001% HG3 PRO 104 - HA GLU- 64 15.43 +/- 6.19 0.386% * 0.0110% (0.33 1.0 1.00 0.02 0.02) = 0.001% T HB2 GLU- 18 - HA GLU- 56 20.18 +/- 3.12 0.047% * 0.0852% (0.26 1.0 10.00 0.02 0.02) = 0.001% T HB3 GLU- 56 - HA GLU- 75 23.43 +/- 3.86 0.029% * 0.1338% (0.40 1.0 10.00 0.02 0.02) = 0.001% T HB2 HIS+ 14 - HA GLU- 64 25.53 +/- 3.34 0.020% * 0.1738% (0.52 1.0 10.00 0.02 0.02) = 0.001% HB3 PRO 31 - HA GLU- 12 8.03 +/- 2.39 3.083% * 0.0011% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA GLU- 64 17.88 +/- 4.83 0.128% * 0.0241% (0.73 1.0 1.00 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA SER 85 16.10 +/- 2.16 0.082% * 0.0367% (0.11 1.0 10.00 0.02 0.02) = 0.000% HB3 MET 118 - HA LYS+ 108 18.24 +/- 5.40 0.169% * 0.0156% (0.47 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA GLU- 10 23.99 +/- 8.34 0.261% * 0.0098% (0.30 1.0 1.00 0.02 0.02) = 0.000% T HB3 GLU- 107 - HA GLU- 12 21.49 +/- 7.63 0.130% * 0.0195% (0.06 1.0 10.00 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 12 20.60 +/- 7.83 0.169% * 0.0149% (0.11 1.0 1.00 0.08 0.02) = 0.000% HG3 PRO 104 - HA GLU- 107 11.53 +/- 1.28 0.196% * 0.0126% (0.38 1.0 1.00 0.02 0.02) = 0.000% T HB3 GLU- 56 - HA ARG+ 84 22.74 +/- 3.02 0.027% * 0.0875% (0.26 1.0 10.00 0.02 0.02) = 0.000% HB3 MET 118 - HA GLU- 107 19.39 +/- 5.73 0.114% * 0.0198% (0.60 1.0 1.00 0.02 0.02) = 0.000% T HB3 GLU- 56 - HA SER 85 23.79 +/- 3.13 0.024% * 0.0930% (0.28 1.0 10.00 0.02 0.02) = 0.000% T HB2 HIS+ 14 - HA GLU- 75 27.79 +/- 2.44 0.013% * 0.1645% (0.50 1.0 10.00 0.02 0.02) = 0.000% T HB3 GLU- 56 - HA GLU- 12 20.22 +/- 4.41 0.058% * 0.0368% (0.11 1.0 10.00 0.02 0.02) = 0.000% HB3 MET 118 - HA GLU- 56 20.28 +/- 8.87 0.203% * 0.0105% (0.32 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HA GLU- 107 19.37 +/- 7.78 0.426% * 0.0047% (0.14 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA LYS+ 108 12.51 +/- 2.14 0.188% * 0.0099% (0.30 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HA GLU- 64 12.19 +/- 2.07 0.193% * 0.0092% (0.28 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - HA GLU- 107 16.26 +/- 4.80 0.183% * 0.0095% (0.29 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 86 - HA GLU- 107 23.40 +/- 6.95 0.075% * 0.0223% (0.67 1.0 1.00 0.02 0.02) = 0.000% T HB3 GLU- 107 - HA GLU- 75 24.47 +/- 3.55 0.023% * 0.0707% (0.21 1.0 10.00 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA GLU- 107 25.16 +/- 4.35 0.023% * 0.0635% (0.19 1.0 10.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA SER 85 21.82 +/- 7.40 0.089% * 0.0159% (0.48 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 86 - HA GLU- 12 14.74 +/- 5.15 0.252% * 0.0051% (0.15 1.0 1.00 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA LYS+ 108 25.57 +/- 4.79 0.026% * 0.0500% (0.15 1.0 10.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA GLU- 56 16.29 +/- 4.39 0.191% * 0.0067% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 86 - HA LYS+ 108 23.03 +/- 7.20 0.071% * 0.0175% (0.53 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HA SER 85 12.65 +/- 4.38 0.448% * 0.0027% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA ARG+ 84 21.81 +/- 6.88 0.081% * 0.0149% (0.45 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 118 - HA SER 85 25.62 +/-11.20 0.105% * 0.0114% (0.35 1.0 1.00 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA GLU- 56 23.84 +/- 3.87 0.030% * 0.0336% (0.10 1.0 10.00 0.02 0.02) = 0.000% HG2 PRO 116 - HA GLU- 64 19.04 +/- 6.76 0.116% * 0.0083% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 118 - HA GLU- 64 23.55 +/- 6.43 0.053% * 0.0174% (0.52 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - HA SER 85 23.72 +/-10.35 0.165% * 0.0055% (0.16 1.0 1.00 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA GLU- 10 26.21 +/- 2.43 0.016% * 0.0496% (0.15 1.0 10.00 0.02 0.02) = 0.000% HB3 GLU- 107 - HA SER 85 22.11 +/- 7.01 0.156% * 0.0049% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 18 - HA GLU- 12 12.07 +/- 2.06 0.201% * 0.0037% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 112 - HA GLU- 12 20.98 +/- 8.04 0.187% * 0.0040% (0.12 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - HA GLU- 10 23.97 +/- 9.44 0.086% * 0.0074% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 118 - HA ARG+ 84 25.54 +/- 9.77 0.059% * 0.0108% (0.32 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HA LYS+ 108 21.45 +/- 4.52 0.070% * 0.0082% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 86 - HA GLU- 75 20.72 +/- 1.34 0.031% * 0.0185% (0.56 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA GLU- 75 24.42 +/- 3.81 0.025% * 0.0228% (0.69 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 118 - HA GLU- 10 26.01 +/- 9.06 0.036% * 0.0155% (0.47 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HA GLU- 107 20.62 +/- 4.15 0.049% * 0.0105% (0.32 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 107 - HA ARG+ 84 22.31 +/- 6.37 0.109% * 0.0046% (0.14 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - HA ARG+ 84 23.35 +/- 9.01 0.095% * 0.0051% (0.15 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HA ARG+ 84 21.82 +/- 6.15 0.055% * 0.0086% (0.26 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HA ARG+ 84 13.52 +/- 3.26 0.180% * 0.0026% (0.08 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 112 - HA SER 85 22.78 +/- 6.34 0.046% * 0.0100% (0.30 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HA SER 85 22.36 +/- 6.54 0.048% * 0.0092% (0.28 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 112 - HA ARG+ 84 22.30 +/- 5.89 0.047% * 0.0094% (0.28 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HA GLU- 56 17.76 +/- 4.37 0.171% * 0.0025% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HA ARG+ 84 16.33 +/- 1.60 0.072% * 0.0057% (0.17 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - HA GLU- 12 23.06 +/- 8.45 0.182% * 0.0022% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 86 - HA GLU- 64 25.67 +/- 3.21 0.020% * 0.0195% (0.59 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 75 23.64 +/- 4.63 0.026% * 0.0132% (0.40 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 112 - HA GLU- 75 24.07 +/- 4.34 0.023% * 0.0144% (0.43 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 86 - HA GLU- 56 23.90 +/- 3.56 0.026% * 0.0118% (0.36 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA SER 85 24.55 +/- 5.49 0.040% * 0.0073% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HA SER 85 18.67 +/- 1.87 0.047% * 0.0060% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HA GLU- 56 20.60 +/- 3.40 0.050% * 0.0055% (0.17 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA GLU- 75 23.73 +/- 2.99 0.022% * 0.0105% (0.32 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA ARG+ 84 24.37 +/- 4.55 0.033% * 0.0068% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 118 - HA GLU- 75 29.97 +/- 5.27 0.013% * 0.0165% (0.50 1.0 1.00 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA GLU- 12 27.64 +/- 2.58 0.014% * 0.0145% (0.04 1.0 10.00 0.02 0.02) = 0.000% HB3 MET 118 - HA GLU- 12 24.51 +/- 7.67 0.041% * 0.0045% (0.14 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - HA GLU- 75 26.10 +/- 5.59 0.023% * 0.0079% (0.24 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA GLU- 12 25.30 +/- 6.25 0.052% * 0.0029% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HA GLU- 10 26.40 +/- 3.45 0.017% * 0.0082% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HA GLU- 64 23.07 +/- 2.19 0.026% * 0.0041% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HA GLU- 75 24.19 +/- 1.60 0.020% * 0.0039% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HA GLU- 12 27.86 +/- 2.35 0.013% * 0.0024% (0.07 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 1052 (1.96, 4.22, 56.81 ppm): 105 chemical-shift based assignments, quality = 0.317, support = 2.46, residual support = 12.2: * O T HB2 GLU- 10 - HA GLU- 10 2.68 +/- 0.22 22.333% * 8.9314% (0.15 10.0 10.00 2.33 14.95) = 37.833% kept O T HB2 LYS+ 108 - HA LYS+ 108 2.76 +/- 0.24 19.707% * 7.0738% (0.12 10.0 10.00 2.76 18.24) = 26.441% kept T HB3 GLU- 109 - HA LYS+ 108 5.50 +/- 0.51 2.730% * 35.6651% (0.60 1.0 10.00 3.38 8.23) = 18.470% kept T HB VAL 13 - HA GLU- 12 5.88 +/- 0.53 2.179% * 33.1909% (0.84 1.0 10.00 1.34 0.93) = 13.717% kept T HB2 LYS+ 108 - HA GLU- 107 5.26 +/- 0.78 3.517% * 2.3177% (0.04 1.0 10.00 2.03 6.07) = 1.546% kept T HB3 GLU- 109 - HA GLU- 107 7.56 +/- 1.31 1.396% * 3.2498% (0.20 1.0 10.00 0.56 0.02) = 0.860% kept T HB2 GLU- 75 - HA ASN 76 5.17 +/- 0.57 3.376% * 0.7237% (0.02 1.0 10.00 1.31 0.02) = 0.463% kept HB2 PRO 86 - HA GLU- 10 13.11 +/- 6.34 1.262% * 0.5051% (0.21 1.0 1.00 0.83 0.02) = 0.121% kept HG2 PRO 112 - HA GLU- 10 20.88 +/- 8.81 1.365% * 0.2734% (0.25 1.0 1.00 0.36 0.02) = 0.071% HB3 GLU- 109 - HA GLU- 12 21.33 +/- 7.84 0.340% * 0.9355% (0.84 1.0 1.00 0.37 0.02) = 0.060% HG2 PRO 112 - HA LYS+ 108 9.49 +/- 2.32 1.874% * 0.1341% (0.25 1.0 1.00 0.18 0.02) = 0.048% T HB VAL 13 - HA GLU- 10 9.80 +/- 1.51 0.566% * 0.3550% (0.60 1.0 10.00 0.02 0.02) = 0.038% HG3 PRO 31 - HA LYS+ 108 17.95 +/- 8.12 6.539% * 0.0273% (0.46 1.0 1.00 0.02 0.02) = 0.034% HG3 PRO 31 - HA GLU- 10 9.13 +/- 3.19 6.349% * 0.0274% (0.46 1.0 1.00 0.02 0.02) = 0.033% T HB2 GLU- 10 - HA GLU- 12 7.92 +/- 0.94 1.032% * 0.1248% (0.21 1.0 10.00 0.02 0.02) = 0.024% HG3 PRO 31 - HA GLU- 12 8.08 +/- 2.74 3.160% * 0.0382% (0.65 1.0 1.00 0.02 0.02) = 0.023% T HB2 PRO 116 - HA GLU- 12 23.80 +/- 8.92 0.660% * 0.1248% (0.21 1.0 10.00 0.02 0.02) = 0.016% T HB VAL 13 - HA LYS+ 108 20.63 +/- 6.90 0.214% * 0.3543% (0.60 1.0 10.00 0.02 0.02) = 0.014% T HB3 LYS+ 55 - HA GLU- 10 17.59 +/- 5.00 0.284% * 0.2601% (0.44 1.0 10.00 0.02 0.02) = 0.014% T HB3 GLU- 109 - HA GLU- 10 21.57 +/- 8.45 0.202% * 0.3574% (0.60 1.0 10.00 0.02 0.02) = 0.014% T HB2 PRO 116 - HA LYS+ 108 16.47 +/- 4.75 0.737% * 0.0891% (0.15 1.0 10.00 0.02 0.02) = 0.012% T HB3 LYS+ 55 - HA LYS+ 108 15.35 +/- 3.91 0.232% * 0.2596% (0.44 1.0 10.00 0.02 0.02) = 0.011% T HB2 PRO 35 - HA GLU- 12 18.52 +/- 3.14 0.114% * 0.4733% (0.80 1.0 10.00 0.02 0.02) = 0.010% T HB3 LYS+ 55 - HA GLU- 12 17.15 +/- 2.94 0.129% * 0.3633% (0.61 1.0 10.00 0.02 0.02) = 0.009% T HB2 GLU- 75 - HA ASP- 82 9.25 +/- 1.96 0.813% * 0.0553% (0.09 1.0 10.00 0.02 0.02) = 0.009% T HB3 GLU- 56 - HA LYS+ 108 17.68 +/- 5.00 0.229% * 0.1881% (0.32 1.0 10.00 0.02 0.02) = 0.008% T HB2 LYS+ 108 - HA GLU- 12 20.70 +/- 8.17 0.388% * 0.0990% (0.17 1.0 10.00 0.02 0.02) = 0.007% HG3 PRO 116 - HA GLU- 12 23.00 +/- 8.77 0.726% * 0.0490% (0.83 1.0 1.00 0.02 0.02) = 0.007% T HB3 GLU- 109 - HA ASN 119 18.40 +/- 5.94 1.065% * 0.0297% (0.05 1.0 10.00 0.02 0.02) = 0.006% T HB2 PRO 35 - HA GLU- 10 19.68 +/- 3.77 0.089% * 0.3388% (0.57 1.0 10.00 0.02 0.02) = 0.006% T HB3 GLU- 56 - HA GLU- 12 20.22 +/- 4.41 0.099% * 0.2632% (0.44 1.0 10.00 0.02 0.02) = 0.005% HG2 PRO 112 - HA GLU- 12 20.60 +/- 7.83 0.286% * 0.0862% (0.36 1.0 1.00 0.08 0.02) = 0.005% T HB3 LYS+ 55 - HA GLU- 107 15.12 +/- 4.52 0.267% * 0.0850% (0.14 1.0 10.00 0.02 0.02) = 0.004% T HB3 GLU- 56 - HA GLU- 107 17.34 +/- 5.66 0.338% * 0.0616% (0.10 1.0 10.00 0.02 0.02) = 0.004% T HB3 GLU- 56 - HA GLU- 10 20.92 +/- 5.21 0.106% * 0.1884% (0.32 1.0 10.00 0.02 0.02) = 0.004% T HB2 PRO 35 - HA ASN 119 26.58 +/-11.62 0.689% * 0.0282% (0.05 1.0 10.00 0.02 0.02) = 0.004% T HB VAL 73 - HA ASP- 82 14.51 +/- 1.89 0.228% * 0.0763% (0.13 1.0 10.00 0.02 0.02) = 0.003% HG3 PRO 116 - HA LYS+ 108 15.03 +/- 4.15 0.434% * 0.0350% (0.59 1.0 1.00 0.02 0.02) = 0.003% T HB2 PRO 35 - HA LYS+ 108 27.06 +/- 6.74 0.041% * 0.3381% (0.57 1.0 10.00 0.02 0.02) = 0.003% T HB2 GLU- 10 - HA LYS+ 108 20.94 +/- 8.59 0.144% * 0.0891% (0.15 1.0 10.00 0.02 0.02) = 0.002% T HB2 PRO 116 - HA GLU- 10 24.87 +/- 9.73 0.128% * 0.0893% (0.15 1.0 10.00 0.02 0.02) = 0.002% T HB VAL 13 - HA GLU- 107 21.74 +/- 6.28 0.096% * 0.1161% (0.20 1.0 10.00 0.02 0.02) = 0.002% T HB3 LYS+ 55 - HA ASN 119 19.98 +/- 7.59 0.496% * 0.0216% (0.04 1.0 10.00 0.02 0.02) = 0.002% T HB2 PRO 35 - HA ASP- 82 16.51 +/- 1.47 0.104% * 0.0994% (0.17 1.0 10.00 0.02 0.02) = 0.002% HG3 PRO 104 - HA GLU- 10 23.99 +/- 8.34 0.422% * 0.0232% (0.39 1.0 1.00 0.02 0.02) = 0.002% HG3 PRO 31 - HA GLU- 107 18.89 +/- 7.90 1.092% * 0.0090% (0.15 1.0 1.00 0.02 0.02) = 0.002% HB2 PRO 86 - HA GLU- 12 14.74 +/- 5.15 0.509% * 0.0171% (0.29 1.0 1.00 0.02 0.02) = 0.002% T HB2 LYS+ 108 - HA GLU- 10 20.93 +/- 8.31 0.121% * 0.0709% (0.12 1.0 10.00 0.02 0.02) = 0.002% T HB2 PRO 86 - HA ASP- 82 12.98 +/- 1.34 0.216% * 0.0358% (0.06 1.0 10.00 0.02 0.02) = 0.001% HG3 PRO 116 - HA GLU- 10 23.90 +/- 9.54 0.200% * 0.0351% (0.59 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 104 - HA LYS+ 108 12.51 +/- 2.14 0.297% * 0.0231% (0.39 1.0 1.00 0.02 0.02) = 0.001% T HB2 GLU- 10 - HA GLU- 107 21.39 +/- 8.86 0.220% * 0.0292% (0.05 1.0 10.00 0.02 0.02) = 0.001% T HB2 PRO 116 - HA GLU- 107 17.25 +/- 4.89 0.216% * 0.0292% (0.05 1.0 10.00 0.02 0.02) = 0.001% T HB2 GLU- 75 - HA LYS+ 108 26.20 +/- 4.58 0.032% * 0.1881% (0.32 1.0 10.00 0.02 0.02) = 0.001% T HB2 GLU- 75 - HA GLU- 12 28.04 +/- 2.42 0.022% * 0.2632% (0.44 1.0 10.00 0.02 0.02) = 0.001% T HB2 GLU- 75 - HA GLU- 10 26.60 +/- 2.65 0.026% * 0.1884% (0.32 1.0 10.00 0.02 0.02) = 0.001% T HB2 PRO 116 - HA ASN 119 8.89 +/- 1.07 0.632% * 0.0074% (0.01 1.0 10.00 0.02 0.02) = 0.001% T HB3 GLU- 56 - HA ASN 119 20.15 +/- 9.20 0.269% * 0.0157% (0.03 1.0 10.00 0.02 0.02) = 0.001% HG2 PRO 112 - HA GLU- 107 10.65 +/- 2.89 0.765% * 0.0049% (0.08 1.0 1.00 0.02 0.02) = 0.001% T HB2 PRO 35 - HA GLU- 107 27.89 +/- 5.53 0.029% * 0.1108% (0.19 1.0 10.00 0.02 0.02) = 0.001% HG3 PRO 116 - HA GLU- 107 15.96 +/- 4.23 0.273% * 0.0115% (0.19 1.0 1.00 0.02 0.02) = 0.001% HB2 PRO 86 - HA ASN 119 25.00 +/-12.69 3.034% * 0.0010% (0.02 1.0 1.00 0.02 0.02) = 0.001% T HB VAL 13 - HA ASN 119 25.09 +/- 8.96 0.102% * 0.0295% (0.05 1.0 10.00 0.02 0.02) = 0.001% T HB VAL 13 - HA ASP- 82 25.77 +/- 2.49 0.028% * 0.1041% (0.18 1.0 10.00 0.02 0.02) = 0.001% HG3 PRO 104 - HA GLU- 12 25.30 +/- 6.25 0.083% * 0.0324% (0.55 1.0 1.00 0.02 0.02) = 0.001% HB VAL 73 - HA LYS+ 108 21.45 +/- 4.52 0.103% * 0.0260% (0.44 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 104 - HA GLU- 107 11.53 +/- 1.28 0.329% * 0.0076% (0.13 1.0 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 55 - HA ASP- 82 24.59 +/- 2.32 0.032% * 0.0763% (0.13 1.0 10.00 0.02 0.02) = 0.000% T HB2 PRO 116 - HA ASP- 82 28.23 +/- 9.38 0.083% * 0.0262% (0.04 1.0 10.00 0.02 0.02) = 0.000% T HB2 GLU- 75 - HA GLU- 107 25.83 +/- 4.13 0.033% * 0.0616% (0.10 1.0 10.00 0.02 0.02) = 0.000% T HB2 PRO 35 - HA ASN 76 16.74 +/- 1.61 0.100% * 0.0199% (0.03 1.0 10.00 0.02 0.02) = 0.000% HG3 PRO 116 - HA ASN 119 9.75 +/- 1.94 0.613% * 0.0029% (0.05 1.0 1.00 0.02 0.02) = 0.000% T HB2 GLU- 10 - HA ASN 119 26.61 +/-11.13 0.197% * 0.0074% (0.01 1.0 10.00 0.02 0.02) = 0.000% T HB3 GLU- 56 - HA ASP- 82 26.78 +/- 2.96 0.025% * 0.0553% (0.09 1.0 10.00 0.02 0.02) = 0.000% HB2 PRO 86 - HA LYS+ 108 23.03 +/- 7.20 0.107% * 0.0122% (0.21 1.0 1.00 0.02 0.02) = 0.000% T HB2 GLU- 10 - HA ASP- 82 22.22 +/- 3.41 0.048% * 0.0262% (0.04 1.0 10.00 0.02 0.02) = 0.000% HB VAL 73 - HA ASN 76 9.46 +/- 1.29 0.634% * 0.0015% (0.03 1.0 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 108 - HA ASN 119 18.86 +/- 5.69 0.159% * 0.0059% (0.01 1.0 10.00 0.02 0.02) = 0.000% HG2 PRO 112 - HA ASN 119 15.07 +/- 5.26 0.710% * 0.0013% (0.02 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HA GLU- 12 27.86 +/- 2.35 0.022% * 0.0363% (0.61 1.0 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 108 - HA ASP- 82 25.81 +/- 6.14 0.038% * 0.0208% (0.04 1.0 10.00 0.02 0.02) = 0.000% HB VAL 73 - HA GLU- 10 26.40 +/- 3.45 0.029% * 0.0260% (0.44 1.0 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 55 - HA ASN 76 21.93 +/- 2.82 0.048% * 0.0153% (0.03 1.0 10.00 0.02 0.02) = 0.000% HB VAL 73 - HA GLU- 107 20.62 +/- 4.15 0.079% * 0.0085% (0.14 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 116 - HA ASP- 82 27.56 +/- 8.52 0.060% * 0.0103% (0.17 1.0 1.00 0.02 0.02) = 0.000% T HB3 GLU- 109 - HA ASN 76 27.57 +/- 4.45 0.029% * 0.0210% (0.04 1.0 10.00 0.02 0.02) = 0.000% T HB3 GLU- 56 - HA ASN 76 23.04 +/- 3.51 0.046% * 0.0111% (0.02 1.0 10.00 0.02 0.02) = 0.000% HB2 PRO 86 - HA GLU- 107 23.40 +/- 6.95 0.119% * 0.0040% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 109 - HA ASP- 82 27.97 +/- 6.53 0.041% * 0.0105% (0.18 1.0 1.00 0.02 0.02) = 0.000% T HB2 GLU- 75 - HA ASN 119 30.42 +/- 7.68 0.027% * 0.0157% (0.03 1.0 10.00 0.02 0.02) = 0.000% T HB VAL 13 - HA ASN 76 28.46 +/- 2.87 0.020% * 0.0209% (0.04 1.0 10.00 0.02 0.02) = 0.000% HG3 PRO 31 - HA ASP- 82 21.69 +/- 2.42 0.048% * 0.0080% (0.14 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 31 - HA ASN 119 23.98 +/- 9.10 0.093% * 0.0023% (0.04 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA ASN 119 21.95 +/- 5.54 0.107% * 0.0019% (0.03 1.0 1.00 0.02 0.02) = 0.000% T HB2 PRO 116 - HA ASN 76 26.69 +/- 6.60 0.036% * 0.0053% (0.01 1.0 10.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA ASP- 82 27.18 +/- 4.38 0.027% * 0.0068% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HA ASP- 82 25.71 +/- 5.72 0.037% * 0.0044% (0.07 1.0 1.00 0.02 0.02) = 0.000% T HB2 GLU- 10 - HA ASN 76 26.34 +/- 3.06 0.026% * 0.0053% (0.01 1.0 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 108 - HA ASN 76 25.40 +/- 3.70 0.032% * 0.0042% (0.01 1.0 10.00 0.02 0.02) = 0.000% HG3 PRO 116 - HA ASN 76 25.92 +/- 5.99 0.035% * 0.0021% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HA ASN 119 27.98 +/- 6.13 0.027% * 0.0022% (0.04 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 31 - HA ASN 76 24.74 +/- 1.63 0.030% * 0.0016% (0.03 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA ASN 76 25.16 +/- 3.17 0.030% * 0.0014% (0.02 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 86 - HA ASN 76 20.68 +/- 1.56 0.052% * 0.0007% (0.01 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HA ASN 76 24.26 +/- 4.35 0.035% * 0.0009% (0.01 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 1053 (1.40, 4.21, 56.79 ppm): 84 chemical-shift based assignments, quality = 0.27, support = 0.366, residual support = 0.19: HD3 LYS+ 113 - HA LYS+ 108 13.16 +/- 4.21 4.040% * 12.2210% (0.07 0.80 0.46) = 27.428% kept HG13 ILE 100 - HA LYS+ 108 15.87 +/- 4.92 2.676% * 15.1854% (0.46 0.16 0.02) = 22.570% kept QG2 THR 39 - HA ASN 76 6.54 +/- 1.31 6.568% * 1.9024% (0.01 0.88 0.02) = 6.941% kept HD3 LYS+ 20 - HA GLU- 107 15.31 +/- 6.14 2.708% * 3.9026% (0.13 0.15 0.02) = 5.870% kept QB ALA 93 - HA GLU- 12 12.53 +/- 2.76 2.745% * 3.1435% (0.77 0.02 0.02) = 4.794% kept QB ALA 93 - HA GLU- 10 11.65 +/- 3.86 3.527% * 1.9094% (0.47 0.02 0.02) = 3.741% kept HD3 LYS+ 113 - HA GLU- 107 14.32 +/- 3.70 1.520% * 3.6469% (0.02 0.85 0.02) = 3.078% kept HG13 ILE 100 - HA GLU- 107 14.88 +/- 3.85 0.768% * 6.8207% (0.13 0.25 0.02) = 2.908% kept HD3 LYS+ 20 - HA LYS+ 108 15.42 +/- 6.26 2.742% * 1.8645% (0.45 0.02 0.02) = 2.839% kept HD3 LYS+ 20 - HA GLU- 12 13.52 +/- 2.84 1.404% * 3.0813% (0.75 0.02 0.02) = 2.403% kept HD3 LYS+ 20 - HA GLU- 10 12.19 +/- 3.79 2.295% * 1.8716% (0.46 0.02 0.02) = 2.386% kept QB ALA 93 - HA LYS+ 108 19.51 +/- 7.06 1.929% * 1.9021% (0.46 0.02 0.02) = 2.038% kept QB ALA 91 - HA GLU- 10 11.05 +/- 4.90 5.875% * 0.5501% (0.13 0.02 0.02) = 1.795% kept HG13 ILE 68 - HA LYS+ 108 17.25 +/- 5.34 1.352% * 1.1159% (0.27 0.02 0.02) = 0.838% kept QB ALA 91 - HA GLU- 12 11.66 +/- 2.78 1.640% * 0.9057% (0.22 0.02 0.02) = 0.825% kept HG2 LYS+ 78 - HA ASP- 82 6.22 +/- 1.01 7.829% * 0.1581% (0.04 0.02 7.18) = 0.688% kept QB ALA 93 - HA ASP- 82 11.13 +/- 1.38 1.424% * 0.6853% (0.17 0.02 0.02) = 0.542% kept QB ALA 37 - HA GLU- 12 18.49 +/- 2.20 0.293% * 2.6083% (0.64 0.02 0.02) = 0.425% kept QB ALA 93 - HA GLU- 107 19.84 +/- 6.63 1.285% * 0.5356% (0.13 0.02 0.02) = 0.382% kept HG LEU 67 - HA ASP- 82 12.41 +/- 1.73 1.006% * 0.6718% (0.16 0.02 0.02) = 0.375% kept HG LEU 67 - HA GLU- 12 21.09 +/- 2.04 0.204% * 3.0813% (0.75 0.02 0.02) = 0.349% kept HG13 ILE 100 - HA GLU- 10 22.03 +/- 5.27 0.325% * 1.9094% (0.47 0.02 0.02) = 0.345% kept HG LEU 67 - HA LYS+ 108 19.13 +/- 4.20 0.321% * 1.8645% (0.45 0.02 0.02) = 0.333% kept QB ALA 91 - HA LYS+ 108 20.75 +/- 7.09 1.024% * 0.5480% (0.13 0.02 0.02) = 0.312% kept HG2 LYS+ 78 - HA ASN 76 7.65 +/- 0.96 4.466% * 0.1257% (0.01 0.10 0.02) = 0.312% kept HD3 LYS+ 113 - HA GLU- 10 23.63 +/- 9.39 1.817% * 0.3053% (0.07 0.02 0.02) = 0.308% kept QG2 THR 39 - HA ASP- 82 9.26 +/- 0.48 2.042% * 0.2665% (0.06 0.02 0.02) = 0.302% kept HD3 LYS+ 113 - HA GLU- 12 23.08 +/- 8.20 1.026% * 0.5026% (0.12 0.02 0.02) = 0.286% kept QB ALA 37 - HA ASP- 82 12.84 +/- 1.30 0.906% * 0.5686% (0.14 0.02 0.02) = 0.286% kept HG13 ILE 100 - HA GLU- 12 23.30 +/- 3.51 0.162% * 3.1435% (0.77 0.02 0.02) = 0.282% kept HG LEU 67 - HA GLU- 10 20.27 +/- 3.27 0.263% * 1.8716% (0.46 0.02 0.02) = 0.273% kept QB ALA 37 - HA GLU- 10 19.12 +/- 2.86 0.269% * 1.5843% (0.39 0.02 0.02) = 0.237% kept HG LEU 67 - HA ASN 76 8.80 +/- 1.63 3.456% * 0.1087% (0.03 0.02 0.02) = 0.209% kept QG2 THR 38 - HA GLU- 12 15.25 +/- 1.68 0.502% * 0.7252% (0.18 0.02 0.02) = 0.202% kept HD3 LYS+ 20 - HA ASP- 82 14.90 +/- 1.21 0.529% * 0.6718% (0.16 0.02 0.02) = 0.197% kept QB ALA 37 - HA LYS+ 108 23.99 +/- 4.90 0.187% * 1.5783% (0.38 0.02 0.02) = 0.164% kept HG13 ILE 68 - HA GLU- 10 21.84 +/- 4.21 0.256% * 1.1202% (0.27 0.02 0.02) = 0.159% kept QG2 THR 39 - HA GLU- 12 20.01 +/- 1.74 0.213% * 1.2225% (0.30 0.02 0.02) = 0.145% kept HD3 LYS+ 44 - HA ASN 76 7.38 +/- 1.61 5.990% * 0.0431% (0.01 0.02 0.02) = 0.144% kept HG13 ILE 68 - HA GLU- 12 23.50 +/- 2.51 0.140% * 1.8441% (0.45 0.02 0.02) = 0.143% kept QG2 THR 38 - HA ASP- 82 10.37 +/- 0.75 1.445% * 0.1581% (0.04 0.02 0.02) = 0.127% kept QG2 THR 38 - HA GLU- 10 15.51 +/- 2.37 0.513% * 0.4405% (0.11 0.02 0.02) = 0.125% kept HG13 ILE 68 - HA ASP- 82 14.70 +/- 1.58 0.560% * 0.4020% (0.10 0.02 0.02) = 0.125% kept QB ALA 93 - HA ASN 119 22.06 +/- 9.64 1.376% * 0.1527% (0.04 0.02 0.02) = 0.117% kept HG13 ILE 68 - HA GLU- 107 16.43 +/- 4.89 0.652% * 0.3142% (0.08 0.02 0.02) = 0.114% kept QG2 THR 38 - HA LYS+ 108 18.93 +/- 4.47 0.438% * 0.4388% (0.11 0.02 0.02) = 0.107% kept QB ALA 91 - HA GLU- 107 21.23 +/- 6.78 1.200% * 0.1543% (0.04 0.02 0.02) = 0.103% kept HG13 ILE 100 - HA ASP- 82 19.24 +/- 2.56 0.262% * 0.6853% (0.17 0.02 0.02) = 0.100% HG LEU 67 - HA GLU- 107 18.73 +/- 3.68 0.328% * 0.5250% (0.13 0.02 0.02) = 0.096% QG2 THR 39 - HA GLU- 10 19.90 +/- 2.46 0.222% * 0.7426% (0.18 0.02 0.02) = 0.092% QB ALA 91 - HA ASP- 82 13.87 +/- 1.90 0.751% * 0.1974% (0.05 0.02 0.02) = 0.082% HD3 LYS+ 44 - HA GLU- 12 24.63 +/- 1.66 0.113% * 1.2225% (0.30 0.02 0.02) = 0.077% QG2 THR 39 - HA LYS+ 108 22.72 +/- 4.10 0.177% * 0.7397% (0.18 0.02 0.02) = 0.073% HD3 LYS+ 44 - HA LYS+ 108 21.92 +/- 3.25 0.177% * 0.7397% (0.18 0.02 0.02) = 0.073% HD3 LYS+ 44 - HA ASP- 82 15.96 +/- 1.54 0.435% * 0.2665% (0.06 0.02 0.02) = 0.064% QB ALA 37 - HA ASN 76 11.71 +/- 1.24 1.034% * 0.0920% (0.02 0.02 0.02) = 0.053% HD3 LYS+ 44 - HA GLU- 10 24.38 +/- 3.16 0.127% * 0.7426% (0.18 0.02 0.02) = 0.052% QB ALA 91 - HA ASN 119 22.61 +/-10.23 1.853% * 0.0440% (0.01 0.02 0.02) = 0.045% QB ALA 37 - HA ASN 119 23.14 +/- 9.03 0.601% * 0.1267% (0.03 0.02 0.02) = 0.042% HG13 ILE 100 - HA ASN 76 15.25 +/- 3.38 0.682% * 0.1109% (0.03 0.02 0.02) = 0.042% HD3 LYS+ 20 - HA ASN 119 22.85 +/- 8.11 0.425% * 0.1496% (0.04 0.02 0.02) = 0.035% HG13 ILE 100 - HA ASN 119 22.89 +/- 6.41 0.406% * 0.1527% (0.04 0.02 0.02) = 0.034% QB ALA 37 - HA GLU- 107 24.48 +/- 3.93 0.137% * 0.4444% (0.11 0.02 0.02) = 0.034% HG2 LYS+ 78 - HA GLU- 12 27.95 +/- 2.99 0.081% * 0.7252% (0.18 0.02 0.02) = 0.033% QG2 THR 38 - HA ASN 76 9.09 +/- 1.16 2.216% * 0.0256% (0.01 0.02 0.02) = 0.031% HG13 ILE 68 - HA ASN 76 12.70 +/- 0.98 0.840% * 0.0651% (0.02 0.02 0.02) = 0.030% QB ALA 93 - HA ASN 76 16.72 +/- 2.67 0.422% * 0.1109% (0.03 0.02 0.02) = 0.026% HG2 LYS+ 78 - HA LYS+ 108 28.09 +/- 5.73 0.091% * 0.4388% (0.11 0.02 0.02) = 0.022% HG2 LYS+ 78 - HA GLU- 10 26.48 +/- 2.96 0.091% * 0.4405% (0.11 0.02 0.02) = 0.022% HD3 LYS+ 113 - HA ASN 119 14.05 +/- 3.65 1.573% * 0.0244% (0.01 0.02 0.02) = 0.021% QG2 THR 38 - HA GLU- 107 19.27 +/- 3.68 0.307% * 0.1236% (0.03 0.02 0.02) = 0.021% HD3 LYS+ 44 - HA GLU- 107 21.62 +/- 2.87 0.179% * 0.2083% (0.05 0.02 0.02) = 0.021% QG2 THR 39 - HA GLU- 107 22.91 +/- 3.20 0.149% * 0.2083% (0.05 0.02 0.02) = 0.017% HD3 LYS+ 20 - HA ASN 76 18.67 +/- 1.50 0.262% * 0.1087% (0.03 0.02 0.02) = 0.016% HG LEU 67 - HA ASN 119 24.37 +/- 6.30 0.162% * 0.1496% (0.04 0.02 0.02) = 0.013% QG2 THR 38 - HA ASN 119 20.00 +/- 7.53 0.671% * 0.0352% (0.01 0.02 0.02) = 0.013% QG2 THR 39 - HA ASN 119 23.44 +/- 7.70 0.286% * 0.0594% (0.01 0.02 0.02) = 0.009% HG13 ILE 68 - HA ASN 119 25.19 +/- 6.51 0.185% * 0.0896% (0.02 0.02 0.02) = 0.009% HD3 LYS+ 113 - HA ASP- 82 28.42 +/- 7.58 0.125% * 0.1096% (0.03 0.02 0.02) = 0.008% HG2 LYS+ 78 - HA GLU- 107 27.86 +/- 5.03 0.087% * 0.1236% (0.03 0.02 0.02) = 0.006% HD3 LYS+ 44 - HA ASN 119 25.27 +/- 5.21 0.130% * 0.0594% (0.01 0.02 0.02) = 0.004% QB ALA 91 - HA ASN 76 19.46 +/- 2.55 0.235% * 0.0320% (0.01 0.02 0.02) = 0.004% HG2 LYS+ 78 - HA ASN 119 31.28 +/- 9.46 0.116% * 0.0352% (0.01 0.02 0.02) = 0.002% HD3 LYS+ 113 - HA ASN 76 26.39 +/- 6.69 0.154% * 0.0177% (0.00 0.02 0.02) = 0.002% Distance limit 3.35 A violated in 4 structures by 1.07 A, kept. Not enough total support, support cutoff is 0.54 Peak unassigned. Peak 1054 (0.89, 4.23, 56.68 ppm): 72 chemical-shift based assignments, quality = 0.216, support = 3.1, residual support = 10.6: QG2 VAL 40 - HA ASN 76 3.60 +/- 0.99 17.554% * 36.8610% (0.17 3.65 13.30) = 66.380% kept QG2 VAL 87 - HA GLU- 10 9.85 +/- 5.22 6.820% * 24.8146% (0.55 0.75 0.02) = 17.361% kept QG2 VAL 40 - HA GLU- 75 4.18 +/- 0.39 10.536% * 12.2331% (0.05 4.03 13.03) = 13.223% kept QD1 LEU 67 - HA GLU- 75 7.03 +/- 1.88 4.267% * 1.9018% (0.04 0.76 0.21) = 0.832% kept QG2 ILE 100 - HA LYS+ 108 13.32 +/- 3.44 1.272% * 5.5102% (0.16 0.57 0.02) = 0.719% kept QG1 VAL 47 - HA GLU- 64 8.03 +/- 1.51 2.310% * 0.8127% (0.05 0.25 0.02) = 0.193% kept QG2 VAL 125 - HA GLU- 107 18.90 +/- 6.07 4.332% * 0.3304% (0.27 0.02 0.02) = 0.147% kept QG2 VAL 125 - HA GLU- 10 23.52 +/- 9.25 1.967% * 0.6617% (0.55 0.02 0.02) = 0.134% kept QD1 LEU 90 - HA GLU- 10 10.32 +/- 5.93 6.383% * 0.1764% (0.15 0.02 0.02) = 0.115% kept HG3 LYS+ 117 - HA ASN 119 6.67 +/- 1.65 5.665% * 0.1804% (0.15 0.02 0.02) = 0.105% kept HG3 LYS+ 117 - HA LYS+ 108 17.36 +/- 5.61 2.165% * 0.4716% (0.39 0.02 0.02) = 0.105% kept QG2 VAL 87 - HA GLU- 12 11.23 +/- 3.73 1.422% * 0.4199% (0.35 0.02 0.02) = 0.061% QD1 LEU 67 - HA ASN 76 7.35 +/- 1.84 2.730% * 0.1662% (0.14 0.02 0.02) = 0.047% QG1 VAL 80 - HA ASN 76 7.83 +/- 0.88 1.694% * 0.2419% (0.20 0.02 0.02) = 0.042% QG2 VAL 87 - HA LYS+ 108 19.04 +/- 7.06 0.543% * 0.6495% (0.54 0.02 0.02) = 0.036% HG3 LYS+ 117 - HA GLU- 107 17.97 +/- 6.32 1.469% * 0.2399% (0.20 0.02 0.02) = 0.036% QD1 LEU 90 - HA GLU- 12 10.97 +/- 4.17 2.550% * 0.1119% (0.09 0.02 0.02) = 0.029% QG1 VAL 47 - HA LYS+ 108 13.34 +/- 3.20 0.469% * 0.5942% (0.49 0.02 0.02) = 0.029% QG2 VAL 125 - HA LYS+ 108 18.02 +/- 5.31 0.426% * 0.6495% (0.54 0.02 0.02) = 0.028% QG2 VAL 87 - HA ASN 119 21.23 +/- 9.79 1.041% * 0.2484% (0.21 0.02 0.02) = 0.027% QG1 VAL 47 - HA GLU- 10 14.32 +/- 2.88 0.395% * 0.6054% (0.50 0.02 0.02) = 0.025% QD1 LEU 67 - HA LYS+ 108 15.59 +/- 3.74 0.349% * 0.5341% (0.44 0.02 0.02) = 0.019% QG2 ILE 100 - HA GLU- 64 6.68 +/- 3.22 8.541% * 0.0211% (0.02 0.02 0.02) = 0.019% QG1 VAL 80 - HA GLU- 10 15.83 +/- 2.27 0.220% * 0.7922% (0.66 0.02 0.02) = 0.018% QG2 VAL 125 - HA ASN 119 12.89 +/- 2.74 0.679% * 0.2484% (0.21 0.02 0.02) = 0.017% QG2 VAL 125 - HA GLU- 12 22.34 +/- 8.81 0.348% * 0.4199% (0.35 0.02 0.02) = 0.015% QG2 VAL 87 - HA GLU- 107 19.58 +/- 6.92 0.413% * 0.3304% (0.27 0.02 0.02) = 0.014% QG1 VAL 80 - HA LYS+ 108 19.65 +/- 4.48 0.168% * 0.7776% (0.64 0.02 0.02) = 0.013% QD1 LEU 67 - HA GLU- 10 17.01 +/- 3.09 0.235% * 0.5442% (0.45 0.02 0.02) = 0.013% QG1 VAL 80 - HA GLU- 75 9.24 +/- 1.08 1.624% * 0.0726% (0.06 0.02 0.02) = 0.012% QG1 VAL 47 - HA GLU- 107 13.21 +/- 3.03 0.385% * 0.3023% (0.25 0.02 0.02) = 0.012% QG2 VAL 125 - HA ASN 76 27.37 +/- 8.93 0.521% * 0.2021% (0.17 0.02 0.02) = 0.011% QG1 VAL 47 - HA GLU- 12 14.38 +/- 1.53 0.268% * 0.3842% (0.32 0.02 0.02) = 0.011% QG1 VAL 80 - HA GLU- 12 16.29 +/- 1.70 0.195% * 0.5027% (0.42 0.02 0.02) = 0.010% QD1 LEU 90 - HA LYS+ 108 20.50 +/- 6.96 0.558% * 0.1731% (0.14 0.02 0.02) = 0.010% QG1 VAL 47 - HA ASN 76 11.80 +/- 0.76 0.510% * 0.1849% (0.15 0.02 0.02) = 0.010% QG2 VAL 40 - HA LYS+ 108 19.51 +/- 3.86 0.144% * 0.6495% (0.54 0.02 0.02) = 0.010% QD1 LEU 67 - HA GLU- 107 15.23 +/- 3.52 0.322% * 0.2717% (0.23 0.02 0.02) = 0.009% QG2 VAL 40 - HA GLU- 10 19.10 +/- 1.99 0.122% * 0.6617% (0.55 0.02 0.02) = 0.008% HG3 LYS+ 117 - HA GLU- 10 24.91 +/- 9.20 0.136% * 0.4805% (0.40 0.02 0.02) = 0.007% QG1 VAL 80 - HA ASN 119 21.34 +/- 7.73 0.216% * 0.2973% (0.25 0.02 0.02) = 0.007% QD1 LEU 67 - HA GLU- 64 9.18 +/- 1.25 1.045% * 0.0582% (0.05 0.02 0.02) = 0.006% QD1 LEU 67 - HA GLU- 12 17.77 +/- 2.18 0.165% * 0.3453% (0.29 0.02 0.02) = 0.006% QG2 ILE 100 - HA GLU- 107 12.39 +/- 2.79 0.573% * 0.0986% (0.08 0.02 0.02) = 0.006% QG1 VAL 80 - HA GLU- 107 19.87 +/- 3.93 0.127% * 0.3955% (0.33 0.02 0.02) = 0.005% QG2 ILE 100 - HA GLU- 10 18.69 +/- 4.29 0.230% * 0.1975% (0.16 0.02 0.02) = 0.005% QG2 VAL 40 - HA GLU- 12 19.88 +/- 1.61 0.107% * 0.4199% (0.35 0.02 0.02) = 0.005% QG2 VAL 40 - HA GLU- 107 19.37 +/- 3.34 0.127% * 0.3304% (0.27 0.02 0.02) = 0.004% QG1 VAL 47 - HA ASN 119 18.09 +/- 4.84 0.181% * 0.2272% (0.19 0.02 0.02) = 0.004% QD1 LEU 90 - HA GLU- 107 21.06 +/- 6.39 0.403% * 0.0881% (0.07 0.02 0.02) = 0.004% QG2 ILE 100 - HA ASN 119 18.82 +/- 5.39 0.474% * 0.0741% (0.06 0.02 0.02) = 0.004% QG1 VAL 47 - HA GLU- 75 12.15 +/- 1.13 0.599% * 0.0555% (0.05 0.02 0.02) = 0.003% HG3 LYS+ 117 - HA GLU- 12 23.84 +/- 8.00 0.106% * 0.3049% (0.25 0.02 0.02) = 0.003% QG2 VAL 40 - HA GLU- 64 12.55 +/- 1.33 0.431% * 0.0708% (0.06 0.02 0.02) = 0.003% QD1 LEU 67 - HA ASN 119 20.12 +/- 5.62 0.145% * 0.2043% (0.17 0.02 0.02) = 0.003% QG2 VAL 40 - HA ASN 119 22.62 +/- 6.49 0.117% * 0.2484% (0.21 0.02 0.02) = 0.003% QG2 ILE 100 - HA ASN 76 12.82 +/- 2.13 0.431% * 0.0603% (0.05 0.02 0.02) = 0.003% QG2 VAL 87 - HA ASN 76 19.30 +/- 1.61 0.116% * 0.2021% (0.17 0.02 0.02) = 0.002% QD1 LEU 90 - HA ASN 119 22.25 +/- 9.36 0.355% * 0.0662% (0.05 0.02 0.02) = 0.002% QG1 VAL 80 - HA GLU- 64 14.98 +/- 1.65 0.268% * 0.0847% (0.07 0.02 0.02) = 0.002% QG2 VAL 125 - HA GLU- 75 27.69 +/- 8.87 0.363% * 0.0606% (0.05 0.02 0.02) = 0.002% QG2 ILE 100 - HA GLU- 12 19.66 +/- 2.65 0.107% * 0.1253% (0.10 0.02 0.02) = 0.001% QG2 VAL 125 - HA GLU- 64 22.70 +/- 5.84 0.162% * 0.0708% (0.06 0.02 0.02) = 0.001% QG2 ILE 100 - HA GLU- 75 11.90 +/- 2.07 0.585% * 0.0181% (0.01 0.02 0.02) = 0.001% HG3 LYS+ 117 - HA ASN 76 26.63 +/- 6.78 0.070% * 0.1467% (0.12 0.02 0.02) = 0.001% HG3 LYS+ 117 - HA GLU- 64 21.00 +/- 6.58 0.199% * 0.0514% (0.04 0.02 0.02) = 0.001% QG2 VAL 87 - HA GLU- 75 19.42 +/- 1.54 0.115% * 0.0606% (0.05 0.02 0.02) = 0.001% QD1 LEU 90 - HA ASN 76 19.92 +/- 3.44 0.119% * 0.0539% (0.04 0.02 0.02) = 0.001% QG2 VAL 87 - HA GLU- 64 22.57 +/- 2.59 0.072% * 0.0708% (0.06 0.02 0.02) = 0.001% HG3 LYS+ 117 - HA GLU- 75 27.04 +/- 6.53 0.069% * 0.0440% (0.04 0.02 0.02) = 0.000% QD1 LEU 90 - HA GLU- 75 20.44 +/- 3.52 0.109% * 0.0162% (0.01 0.02 0.02) = 0.000% QD1 LEU 90 - HA GLU- 64 23.14 +/- 3.24 0.069% * 0.0189% (0.02 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.03 A, kept. Peak 1056 (8.09, 3.94, 56.35 ppm): 7 chemical-shift based assignments, quality = 0.69, support = 5.21, residual support = 40.1: * O HN GLU- 75 - HA LEU 74 2.40 +/- 0.40 98.856% * 99.5770% (0.69 10.0 5.21 40.06) = 99.999% kept HN VAL 122 - HA LEU 74 27.51 +/- 7.80 0.173% * 0.1266% (0.88 1.0 0.02 0.02) = 0.000% HN LYS+ 110 - HA LEU 74 23.16 +/- 4.80 0.187% * 0.1098% (0.76 1.0 0.02 0.02) = 0.000% HN CYS 121 - HA LEU 74 28.03 +/- 7.83 0.126% * 0.1098% (0.76 1.0 0.02 0.02) = 0.000% HN SER 88 - HA LEU 74 20.28 +/- 1.86 0.217% * 0.0342% (0.24 1.0 0.02 0.02) = 0.000% HN GLY 26 - HA LEU 74 19.74 +/- 1.48 0.308% * 0.0186% (0.13 1.0 0.02 0.02) = 0.000% HN MET 118 - HA LEU 74 26.26 +/- 6.66 0.132% * 0.0240% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.01 A, kept. Peak 1087 (3.94, 3.94, 56.31 ppm): 1 diagonal assignment: * HA LEU 74 - HA LEU 74 (0.95) kept Peak 1088 (3.71, 4.36, 56.50 ppm): 6 chemical-shift based assignments, quality = 0.654, support = 4.73, residual support = 100.2: * O T HB2 TRP 51 - HA TRP 51 2.64 +/- 0.27 95.594% * 98.6942% (0.65 10.0 10.00 4.73 100.27) = 99.967% kept T HB2 TRP 51 - HA LYS+ 60 9.77 +/- 1.91 3.320% * 0.8901% (0.59 1.0 10.00 0.02 0.02) = 0.031% HB3 SER 69 - HA TRP 51 17.30 +/- 1.69 0.402% * 0.1135% (0.75 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 69 - HA LYS+ 60 20.51 +/- 2.49 0.307% * 0.1024% (0.68 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HA TRP 51 19.25 +/- 0.96 0.265% * 0.1050% (0.70 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HA LYS+ 60 25.87 +/- 1.16 0.112% * 0.0947% (0.63 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 1090 (3.28, 4.35, 56.42 ppm): 8 chemical-shift based assignments, quality = 0.481, support = 4.55, residual support = 20.4: O T HD2 PRO 52 - HA TRP 51 2.57 +/- 0.26 89.161% * 98.3859% (0.48 10.0 10.00 4.56 20.36) = 99.974% kept T HD2 PRO 52 - HA LYS+ 60 11.36 +/- 1.23 1.366% * 1.0171% (0.50 1.0 10.00 0.02 0.02) = 0.016% HD3 ARG+ 53 - HA LYS+ 60 11.88 +/- 4.28 3.472% * 0.0945% (0.46 1.0 1.00 0.02 0.02) = 0.004% HE3 LYS+ 63 - HA LYS+ 60 10.30 +/- 0.86 1.694% * 0.1045% (0.51 1.0 1.00 0.02 7.29) = 0.002% HD3 ARG+ 53 - HA TRP 51 9.54 +/- 0.96 1.883% * 0.0914% (0.45 1.0 1.00 0.02 0.02) = 0.002% HD3 ARG+ 22 - HA TRP 51 11.36 +/- 1.46 1.454% * 0.1010% (0.49 1.0 1.00 0.02 0.02) = 0.002% HE3 LYS+ 63 - HA TRP 51 16.66 +/- 2.47 0.674% * 0.1010% (0.49 1.0 1.00 0.02 0.02) = 0.001% HD3 ARG+ 22 - HA LYS+ 60 18.30 +/- 1.95 0.296% * 0.1045% (0.51 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 1091 (2.88, 4.24, 56.44 ppm): 14 chemical-shift based assignments, quality = 0.151, support = 0.02, residual support = 0.984: HB3 ASN 57 - HA ASN 119 20.33 +/- 8.14 11.619% * 17.3553% (0.21 0.02 0.02) = 26.085% kept HE3 LYS+ 81 - HA ASN 76 13.21 +/- 1.83 11.391% * 14.6144% (0.17 0.02 0.02) = 21.534% kept HE3 LYS+ 81 - HA ASN 119 30.65 +/-13.11 9.584% * 13.8970% (0.17 0.02 0.02) = 17.229% kept HB3 ASN 57 - HA GLU- 109 15.68 +/- 5.63 12.865% * 7.5029% (0.09 0.02 0.02) = 12.486% kept HB3 ASN 57 - HA ASN 76 21.60 +/- 2.74 2.780% * 18.2512% (0.22 0.02 0.02) = 6.564% kept HB3 ASN 57 - HA GLU- 107 16.47 +/- 5.47 9.586% * 3.4282% (0.04 0.02 0.02) = 4.251% kept HE3 LYS+ 81 - HA ARG+ 84 9.70 +/- 0.73 24.040% * 1.2561% (0.01 0.02 24.71) = 3.906% kept HB3 ASN 57 - HA LYS+ 108 16.66 +/- 5.17 6.412% * 3.6242% (0.04 0.02 0.02) = 3.006% kept HB3 ASN 57 - HA GLU- 10 21.46 +/- 5.09 3.789% * 3.8022% (0.05 0.02 0.02) = 1.864% kept HE3 LYS+ 81 - HA GLU- 109 30.20 +/- 7.33 1.271% * 6.0079% (0.07 0.02 0.02) = 0.988% kept HE3 LYS+ 81 - HA GLU- 10 24.38 +/- 3.29 1.897% * 3.0446% (0.04 0.02 0.02) = 0.747% kept HB3 ASN 57 - HA ARG+ 84 22.31 +/- 2.44 2.472% * 1.5687% (0.02 0.02 0.02) = 0.502% kept HE3 LYS+ 81 - HA LYS+ 108 29.73 +/- 7.19 1.242% * 2.9021% (0.03 0.02 0.02) = 0.466% kept HE3 LYS+ 81 - HA GLU- 107 29.89 +/- 6.17 1.053% * 2.7451% (0.03 0.02 0.02) = 0.374% kept Distance limit 3.83 A violated in 18 structures by 4.19 A, eliminated. Peak unassigned. Peak 1092 (2.48, 4.25, 56.44 ppm): 35 chemical-shift based assignments, quality = 0.759, support = 2.45, residual support = 13.2: HB VAL 40 - HA ASN 76 2.93 +/- 1.22 52.025% * 87.4192% (0.76 2.47 13.30) = 99.021% kept HG2 PRO 112 - HA GLU- 109 8.38 +/- 1.82 6.740% * 4.1040% (0.10 0.86 0.02) = 0.602% kept HG3 MET 118 - HA ASN 119 6.25 +/- 0.68 11.535% * 0.5854% (0.63 0.02 0.02) = 0.147% kept HG2 PRO 112 - HA LYS+ 108 9.49 +/- 2.32 7.819% * 0.4827% (0.06 0.18 0.02) = 0.082% HG2 PRO 112 - HA GLU- 10 20.88 +/- 8.81 3.211% * 1.0309% (0.06 0.36 0.02) = 0.072% HG3 GLU- 45 - HA ASN 76 10.50 +/- 1.41 1.353% * 0.5004% (0.54 0.02 0.02) = 0.015% HG2 PRO 112 - HA ASN 119 15.07 +/- 5.26 1.699% * 0.3726% (0.40 0.02 0.02) = 0.014% HG3 PRO 35 - HA ASN 119 25.74 +/-10.76 0.472% * 0.5854% (0.63 0.02 0.02) = 0.006% HG3 PRO 35 - HA ASN 76 16.40 +/- 1.80 0.372% * 0.6072% (0.66 0.02 0.02) = 0.005% HB VAL 40 - HA ASN 119 27.75 +/- 7.38 0.244% * 0.6824% (0.74 0.02 0.02) = 0.004% HG2 PRO 112 - HA GLU- 107 10.65 +/- 2.89 2.306% * 0.0707% (0.08 0.02 0.02) = 0.004% HB VAL 40 - HA ARG+ 84 11.76 +/- 0.94 1.819% * 0.0871% (0.09 0.02 0.02) = 0.003% HG3 MET 118 - HA GLU- 109 18.00 +/- 3.94 0.816% * 0.1502% (0.16 0.02 0.02) = 0.003% HG3 PRO 35 - HA GLU- 109 25.76 +/- 6.32 0.797% * 0.1502% (0.16 0.02 0.02) = 0.003% HG3 MET 118 - HA ARG+ 84 26.75 +/-10.48 1.211% * 0.0747% (0.08 0.02 0.02) = 0.002% HG3 GLU- 45 - HA ASN 119 24.70 +/- 6.43 0.152% * 0.4825% (0.52 0.02 0.02) = 0.002% HG2 PRO 112 - HA ASN 76 24.26 +/- 4.35 0.190% * 0.3864% (0.42 0.02 0.02) = 0.002% HG3 MET 118 - HA ASN 76 30.67 +/- 5.79 0.116% * 0.6072% (0.66 0.02 0.02) = 0.002% HG2 PRO 112 - HA ARG+ 84 21.82 +/- 6.15 1.467% * 0.0475% (0.05 0.02 0.02) = 0.002% HG3 PRO 35 - HA ARG+ 84 13.43 +/- 1.75 0.861% * 0.0747% (0.08 0.02 0.02) = 0.001% HG3 PRO 35 - HA LYS+ 108 25.84 +/- 6.55 0.667% * 0.0850% (0.09 0.02 0.02) = 0.001% HB VAL 40 - HA GLU- 109 24.92 +/- 4.03 0.308% * 0.1751% (0.19 0.02 0.02) = 0.001% HG3 MET 118 - HA GLU- 107 20.15 +/- 5.27 0.463% * 0.1110% (0.12 0.02 0.02) = 0.001% HG3 MET 118 - HA LYS+ 108 18.93 +/- 5.03 0.538% * 0.0850% (0.09 0.02 0.02) = 0.001% HG3 PRO 35 - HA GLU- 107 26.62 +/- 5.42 0.313% * 0.1110% (0.12 0.02 0.02) = 0.001% HG3 PRO 35 - HA GLU- 10 19.16 +/- 3.41 0.370% * 0.0892% (0.10 0.02 0.02) = 0.001% HG3 GLU- 45 - HA GLU- 109 23.03 +/- 3.32 0.255% * 0.1238% (0.13 0.02 0.02) = 0.001% HG3 GLU- 45 - HA ARG+ 84 16.77 +/- 1.24 0.489% * 0.0616% (0.07 0.02 0.02) = 0.001% HB VAL 40 - HA LYS+ 108 24.55 +/- 4.20 0.280% * 0.0991% (0.11 0.02 0.02) = 0.001% HB VAL 40 - HA GLU- 107 24.38 +/- 3.48 0.179% * 0.1294% (0.14 0.02 0.02) = 0.001% HG3 GLU- 45 - HA LYS+ 108 22.98 +/- 3.93 0.277% * 0.0700% (0.08 0.02 0.02) = 0.000% HG3 MET 118 - HA GLU- 10 27.15 +/- 9.59 0.193% * 0.0892% (0.10 0.02 0.02) = 0.000% HG3 GLU- 45 - HA GLU- 107 23.10 +/- 3.04 0.169% * 0.0915% (0.10 0.02 0.02) = 0.000% HB VAL 40 - HA GLU- 10 24.21 +/- 2.45 0.130% * 0.1040% (0.11 0.02 0.02) = 0.000% HG3 GLU- 45 - HA GLU- 10 23.99 +/- 2.72 0.166% * 0.0735% (0.08 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 1 structures by 0.12 A, kept. Peak 1093 (1.85, 4.28, 56.51 ppm): 44 chemical-shift based assignments, quality = 0.239, support = 4.69, residual support = 113.1: * O HB3 ARG+ 84 - HA ARG+ 84 2.70 +/- 0.31 59.859% * 87.5146% (0.24 10.0 4.76 115.14) = 98.192% kept HB VAL 94 - HA ARG+ 84 6.69 +/- 1.65 10.530% * 8.9844% (0.44 1.0 1.10 1.23) = 1.773% kept HG3 LYS+ 120 - HA ASN 119 5.93 +/- 0.76 6.940% * 0.0437% (0.12 1.0 0.02 0.44) = 0.006% HB3 LYS+ 72 - HA ASN 76 9.65 +/- 1.17 1.624% * 0.1317% (0.35 1.0 0.02 0.02) = 0.004% HB2 LYS+ 66 - HA ASN 76 9.90 +/- 1.72 1.817% * 0.0883% (0.24 1.0 0.02 0.02) = 0.003% HB3 LYS+ 72 - HA ARG+ 84 14.14 +/- 1.63 0.708% * 0.1605% (0.43 1.0 0.02 0.02) = 0.002% HG2 PRO 112 - HA ASN 119 15.07 +/- 5.26 3.152% * 0.0290% (0.08 1.0 0.02 0.02) = 0.002% HD2 PRO 59 - HA ASN 119 20.32 +/- 6.75 0.458% * 0.1517% (0.41 1.0 0.02 0.02) = 0.001% HB2 PRO 104 - HA GLU- 107 10.30 +/- 0.73 1.248% * 0.0552% (0.15 1.0 0.02 0.02) = 0.001% HB VAL 94 - HA ASN 119 24.49 +/-10.48 0.412% * 0.1541% (0.41 1.0 0.02 0.02) = 0.001% HB2 PRO 104 - HA ASN 119 21.64 +/- 5.67 0.365% * 0.1541% (0.41 1.0 0.02 0.02) = 0.001% HB3 LYS+ 60 - HA ASN 119 22.62 +/- 7.69 0.377% * 0.1487% (0.40 1.0 0.02 0.02) = 0.001% HB3 ARG+ 84 - HA ASN 119 26.36 +/-11.93 0.503% * 0.0827% (0.22 1.0 0.02 0.02) = 0.001% HD2 PRO 59 - HA ASN 76 18.35 +/- 2.24 0.301% * 0.1317% (0.35 1.0 0.02 0.02) = 0.001% HB2 PRO 104 - HA ARG+ 84 24.44 +/- 5.14 0.243% * 0.1630% (0.44 1.0 0.02 0.02) = 0.001% HD2 PRO 59 - HA GLU- 107 15.25 +/- 4.36 0.660% * 0.0543% (0.15 1.0 0.02 0.02) = 0.001% HB VAL 94 - HA GLU- 107 20.62 +/- 7.27 0.641% * 0.0552% (0.15 1.0 0.02 0.02) = 0.001% HD3 PRO 52 - HA ASN 119 20.11 +/- 7.12 0.424% * 0.0765% (0.21 1.0 0.02 0.02) = 0.001% HB2 LYS+ 66 - HA ARG+ 84 16.44 +/- 1.11 0.292% * 0.1076% (0.29 1.0 0.02 0.02) = 0.001% HB2 PRO 59 - HA ASN 119 20.87 +/- 7.47 0.596% * 0.0485% (0.13 1.0 0.02 0.02) = 0.001% HD2 PRO 59 - HA ARG+ 84 20.28 +/- 1.71 0.179% * 0.1605% (0.43 1.0 0.02 0.02) = 0.001% HB3 LYS+ 60 - HA ASN 76 18.98 +/- 1.92 0.220% * 0.1291% (0.35 1.0 0.02 0.02) = 0.001% HB VAL 94 - HA ASN 76 18.76 +/- 1.77 0.209% * 0.1337% (0.36 1.0 0.02 0.02) = 0.001% HB3 ARG+ 84 - HA ASN 76 14.98 +/- 1.53 0.370% * 0.0718% (0.19 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 107 10.65 +/- 2.89 2.443% * 0.0104% (0.03 1.0 0.02 0.02) = 0.000% HD3 PRO 52 - HA ARG+ 84 16.41 +/- 1.42 0.305% * 0.0810% (0.22 1.0 0.02 0.02) = 0.000% HD3 PRO 52 - HA GLU- 107 15.03 +/- 4.55 0.773% * 0.0274% (0.07 1.0 0.02 0.02) = 0.000% HB2 LYS+ 66 - HA ASN 119 24.80 +/- 5.36 0.205% * 0.1017% (0.27 1.0 0.02 0.02) = 0.000% HB3 LYS+ 72 - HA ASN 119 29.21 +/- 7.83 0.135% * 0.1517% (0.41 1.0 0.02 0.02) = 0.000% HB3 LYS+ 60 - HA GLU- 107 19.50 +/- 4.84 0.361% * 0.0532% (0.14 1.0 0.02 0.02) = 0.000% HG3 LYS+ 120 - HA ARG+ 84 26.98 +/-11.02 0.344% * 0.0462% (0.12 1.0 0.02 0.02) = 0.000% HB2 PRO 59 - HA ASN 76 19.02 +/- 2.70 0.344% * 0.0421% (0.11 1.0 0.02 0.02) = 0.000% HB3 LYS+ 60 - HA ARG+ 84 24.15 +/- 1.34 0.091% * 0.1573% (0.42 1.0 0.02 0.02) = 0.000% HB2 PRO 59 - HA GLU- 107 16.15 +/- 5.07 0.778% * 0.0174% (0.05 1.0 0.02 0.02) = 0.000% HB2 PRO 104 - HA ASN 76 25.28 +/- 3.07 0.090% * 0.1337% (0.36 1.0 0.02 0.02) = 0.000% HB3 LYS+ 72 - HA GLU- 107 22.29 +/- 5.28 0.210% * 0.0543% (0.15 1.0 0.02 0.02) = 0.000% HD3 PRO 52 - HA ASN 76 20.39 +/- 0.89 0.155% * 0.0664% (0.18 1.0 0.02 0.02) = 0.000% HB2 LYS+ 66 - HA GLU- 107 18.68 +/- 3.74 0.269% * 0.0364% (0.10 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - HA ARG+ 84 21.82 +/- 6.15 0.304% * 0.0307% (0.08 1.0 0.02 0.02) = 0.000% HG3 LYS+ 120 - HA GLU- 107 21.48 +/- 7.63 0.509% * 0.0156% (0.04 1.0 0.02 0.02) = 0.000% HB3 ARG+ 84 - HA GLU- 107 24.45 +/- 6.61 0.238% * 0.0296% (0.08 1.0 0.02 0.02) = 0.000% HB2 PRO 59 - HA ARG+ 84 22.18 +/- 2.40 0.136% * 0.0513% (0.14 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - HA ASN 76 24.26 +/- 4.35 0.107% * 0.0251% (0.07 1.0 0.02 0.02) = 0.000% HG3 LYS+ 120 - HA ASN 76 31.09 +/- 7.18 0.070% * 0.0379% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 1094 (1.18, 3.94, 56.30 ppm): 4 chemical-shift based assignments, quality = 0.941, support = 6.0, residual support = 187.4: * O T HB2 LEU 74 - HA LEU 74 2.86 +/- 0.13 91.981% * 99.1045% (0.94 10.0 10.00 6.00 187.54) = 99.943% kept T HB2 LEU 43 - HA LEU 74 7.73 +/- 1.25 6.698% * 0.7574% (0.72 1.0 10.00 0.02 0.02) = 0.056% QG2 THR 106 - HA LEU 74 18.14 +/- 3.25 0.507% * 0.0860% (0.82 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 59 - HA LEU 74 16.04 +/- 2.29 0.814% * 0.0521% (0.50 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 1095 (0.87, 4.34, 56.53 ppm): 14 chemical-shift based assignments, quality = 0.232, support = 0.02, residual support = 0.192: QG2 ILE 100 - HA TRP 51 9.89 +/- 2.27 18.587% * 13.9859% (0.30 0.02 0.57) = 31.423% kept QG2 ILE 100 - HA LYS+ 60 10.20 +/- 1.96 14.566% * 11.5344% (0.25 0.02 0.02) = 20.309% kept QD1 LEU 90 - HA TRP 51 15.66 +/- 3.20 6.039% * 13.5877% (0.29 0.02 0.02) = 9.920% kept QG2 VAL 125 - HA LYS+ 60 21.89 +/- 7.29 7.293% * 10.0053% (0.21 0.02 0.02) = 8.820% kept QG2 VAL 125 - HA TRP 51 19.34 +/- 7.60 4.647% * 12.1318% (0.26 0.02 0.02) = 6.815% kept QG1 VAL 80 - HA TRP 51 12.19 +/- 1.03 8.214% * 6.7926% (0.14 0.02 0.02) = 6.744% kept QG2 VAL 13 - HA TRP 51 11.07 +/- 4.04 17.905% * 2.9983% (0.06 0.02 0.02) = 6.489% kept QG1 VAL 80 - HA LYS+ 60 16.97 +/- 1.24 2.996% * 5.6020% (0.12 0.02 0.02) = 2.029% kept QG2 VAL 40 - HA TRP 51 13.49 +/- 0.88 6.112% * 2.6534% (0.06 0.02 0.02) = 1.960% kept QD1 LEU 90 - HA LYS+ 60 23.58 +/- 3.27 1.370% * 11.2060% (0.24 0.02 0.02) = 1.856% kept QG2 VAL 87 - HA TRP 51 14.82 +/- 2.02 5.560% * 2.6534% (0.06 0.02 0.02) = 1.783% kept QG2 VAL 40 - HA LYS+ 60 16.12 +/- 0.97 3.251% * 2.1883% (0.05 0.02 0.02) = 0.860% kept QG2 VAL 13 - HA LYS+ 60 19.38 +/- 4.58 2.208% * 2.4728% (0.05 0.02 0.02) = 0.660% kept QG2 VAL 87 - HA LYS+ 60 23.08 +/- 1.62 1.254% * 2.1883% (0.05 0.02 0.02) = 0.332% kept Distance limit 3.81 A violated in 18 structures by 2.99 A, eliminated. Peak unassigned. Peak 1096 (0.73, 4.25, 56.49 ppm): 63 chemical-shift based assignments, quality = 0.88, support = 2.69, residual support = 13.3: QG1 VAL 40 - HA ASN 76 2.58 +/- 0.85 40.719% * 86.3693% (0.88 2.69 13.30) = 99.688% kept QG2 ILE 101 - HA LYS+ 108 8.76 +/- 3.68 6.650% * 0.3459% (0.10 0.09 0.02) = 0.065% HG3 LYS+ 44 - HA ASN 76 7.62 +/- 1.19 2.596% * 0.5868% (0.81 0.02 0.02) = 0.043% HG LEU 74 - HA ASN 76 7.09 +/- 1.00 2.531% * 0.4233% (0.58 0.02 0.02) = 0.030% QG2 VAL 65 - HA ASN 76 12.16 +/- 2.16 1.436% * 0.6543% (0.90 0.02 0.02) = 0.027% QG2 ILE 101 - HA GLU- 107 7.82 +/- 3.76 8.989% * 0.0919% (0.13 0.02 0.02) = 0.023% HG3 LYS+ 66 - HA ASN 76 10.39 +/- 1.47 0.994% * 0.5868% (0.81 0.02 0.02) = 0.017% QD1 ILE 68 - HA ASN 76 10.35 +/- 1.34 0.818% * 0.6485% (0.89 0.02 0.02) = 0.015% QG2 ILE 101 - HA GLU- 109 9.13 +/- 3.50 6.412% * 0.0595% (0.08 0.02 0.02) = 0.011% QG2 THR 96 - HA ARG+ 84 6.51 +/- 2.29 11.448% * 0.0231% (0.03 0.02 0.02) = 0.007% QG2 ILE 101 - HA ASN 119 17.47 +/- 5.40 0.708% * 0.3199% (0.44 0.02 0.02) = 0.006% QG2 ILE 48 - HA ASN 76 14.38 +/- 0.99 0.349% * 0.4197% (0.58 0.02 0.02) = 0.004% QD1 ILE 68 - HA LYS+ 108 14.38 +/- 4.33 0.891% * 0.1567% (0.22 0.02 0.02) = 0.004% QD1 ILE 68 - HA GLU- 107 13.62 +/- 3.93 0.585% * 0.1908% (0.26 0.02 0.02) = 0.003% QG2 VAL 65 - HA ASN 119 18.49 +/- 5.03 0.163% * 0.6699% (0.92 0.02 0.02) = 0.003% QG1 VAL 40 - HA ARG+ 84 10.32 +/- 0.61 0.929% * 0.1143% (0.16 0.02 0.02) = 0.003% QD1 ILE 68 - HA ASN 119 20.93 +/- 5.34 0.160% * 0.6639% (0.91 0.02 0.02) = 0.003% HG LEU 74 - HA ARG+ 84 10.41 +/- 1.79 1.251% * 0.0755% (0.10 0.02 0.13) = 0.003% QG2 VAL 65 - HA GLU- 107 13.13 +/- 3.94 0.452% * 0.1925% (0.26 0.02 0.02) = 0.002% QG1 VAL 40 - HA ASN 119 22.39 +/- 5.56 0.126% * 0.6566% (0.90 0.02 0.02) = 0.002% QD1 ILE 68 - HA ARG+ 84 12.45 +/- 1.04 0.683% * 0.1156% (0.16 0.02 0.02) = 0.002% QG2 ILE 48 - HA ASN 119 18.00 +/- 5.83 0.178% * 0.4297% (0.59 0.02 0.02) = 0.002% QG2 VAL 65 - HA LYS+ 108 13.61 +/- 3.77 0.478% * 0.1581% (0.22 0.02 0.02) = 0.002% QD1 ILE 68 - HA GLU- 109 14.84 +/- 4.08 0.597% * 0.1234% (0.17 0.02 0.02) = 0.002% QG2 THR 96 - HA ASN 119 21.26 +/- 8.11 0.491% * 0.1326% (0.18 0.02 0.02) = 0.002% QG2 THR 96 - HA ASN 76 13.43 +/- 1.66 0.501% * 0.1295% (0.18 0.02 0.02) = 0.002% QG2 VAL 65 - HA GLU- 109 13.72 +/- 3.52 0.492% * 0.1245% (0.17 0.02 0.02) = 0.002% QG2 ILE 101 - HA ASN 76 16.57 +/- 1.47 0.193% * 0.3125% (0.43 0.02 0.02) = 0.002% HG LEU 74 - HA ASN 119 25.76 +/- 7.26 0.106% * 0.4333% (0.60 0.02 0.02) = 0.001% QG2 ILE 101 - HA ARG+ 84 14.91 +/- 2.22 0.759% * 0.0557% (0.08 0.02 0.02) = 0.001% HG3 LYS+ 44 - HA ARG+ 84 13.68 +/- 1.24 0.403% * 0.1046% (0.14 0.02 0.02) = 0.001% QG2 ILE 48 - HA LYS+ 108 15.70 +/- 3.99 0.415% * 0.1014% (0.14 0.02 0.02) = 0.001% HG3 LYS+ 44 - HA ASN 119 24.42 +/- 5.90 0.070% * 0.6007% (0.83 0.02 0.02) = 0.001% HG3 LYS+ 66 - HA ASN 119 24.86 +/- 5.67 0.062% * 0.6007% (0.83 0.02 0.02) = 0.001% QG2 VAL 65 - HA ARG+ 84 14.66 +/- 1.61 0.312% * 0.1166% (0.16 0.02 0.02) = 0.001% QG2 VAL 65 - HA GLU- 10 17.90 +/- 4.51 0.189% * 0.1649% (0.23 0.02 0.02) = 0.001% QG2 ILE 101 - HA GLU- 10 16.08 +/- 4.68 0.388% * 0.0788% (0.11 0.02 0.02) = 0.001% QG1 VAL 40 - HA GLU- 107 19.12 +/- 2.97 0.159% * 0.1887% (0.26 0.02 0.02) = 0.001% QG2 ILE 48 - HA GLU- 107 15.88 +/- 3.37 0.230% * 0.1235% (0.17 0.02 0.02) = 0.001% QG1 VAL 40 - HA LYS+ 108 19.33 +/- 3.45 0.179% * 0.1550% (0.21 0.02 0.02) = 0.001% HG3 LYS+ 66 - HA LYS+ 108 19.50 +/- 4.46 0.185% * 0.1418% (0.20 0.02 0.02) = 0.001% QG2 THR 96 - HA GLU- 107 15.38 +/- 5.13 0.679% * 0.0381% (0.05 0.02 0.02) = 0.001% HG3 LYS+ 66 - HA GLU- 107 19.01 +/- 3.99 0.150% * 0.1726% (0.24 0.02 0.02) = 0.001% QD1 ILE 68 - HA GLU- 10 18.71 +/- 3.21 0.145% * 0.1635% (0.22 0.02 0.02) = 0.001% QG1 VAL 40 - HA GLU- 109 19.63 +/- 3.32 0.182% * 0.1220% (0.17 0.02 0.02) = 0.001% HG3 LYS+ 66 - HA GLU- 109 19.75 +/- 4.43 0.195% * 0.1117% (0.15 0.02 0.02) = 0.001% QG2 ILE 48 - HA GLU- 10 17.75 +/- 2.87 0.180% * 0.1058% (0.15 0.02 0.02) = 0.001% HG3 LYS+ 44 - HA GLU- 107 20.86 +/- 3.11 0.109% * 0.1726% (0.24 0.02 0.02) = 0.001% QG2 ILE 48 - HA GLU- 109 15.59 +/- 3.16 0.232% * 0.0799% (0.11 0.02 0.02) = 0.001% HG3 LYS+ 66 - HA ARG+ 84 17.11 +/- 1.21 0.173% * 0.1046% (0.14 0.02 0.02) = 0.001% HG LEU 74 - HA GLU- 107 20.45 +/- 3.82 0.141% * 0.1245% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 44 - HA LYS+ 108 21.06 +/- 3.62 0.122% * 0.1418% (0.20 0.02 0.02) = 0.000% QG2 THR 96 - HA LYS+ 108 15.62 +/- 5.36 0.535% * 0.0313% (0.04 0.02 0.02) = 0.000% QG1 VAL 40 - HA GLU- 10 20.03 +/- 2.04 0.103% * 0.1617% (0.22 0.02 0.02) = 0.000% HG LEU 74 - HA LYS+ 108 20.80 +/- 4.43 0.145% * 0.1023% (0.14 0.02 0.02) = 0.000% QG2 ILE 48 - HA ARG+ 84 16.33 +/- 0.92 0.197% * 0.0748% (0.10 0.02 0.02) = 0.000% HG3 LYS+ 44 - HA GLU- 109 21.22 +/- 3.31 0.122% * 0.1117% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 66 - HA GLU- 10 24.28 +/- 4.39 0.092% * 0.1479% (0.20 0.02 0.02) = 0.000% QG2 THR 96 - HA GLU- 10 13.64 +/- 3.42 0.408% * 0.0326% (0.04 0.02 0.02) = 0.000% QG2 THR 96 - HA GLU- 109 16.09 +/- 4.71 0.516% * 0.0246% (0.03 0.02 0.02) = 0.000% HG LEU 74 - HA GLU- 109 21.32 +/- 4.10 0.149% * 0.0805% (0.11 0.02 0.02) = 0.000% HG3 LYS+ 44 - HA GLU- 10 22.42 +/- 2.80 0.073% * 0.1479% (0.20 0.02 0.02) = 0.000% HG LEU 74 - HA GLU- 10 21.71 +/- 2.96 0.077% * 0.1067% (0.15 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 1 structures by 0.12 A, kept. Peak 1097 (0.73, 3.93, 56.31 ppm): 9 chemical-shift based assignments, quality = 0.683, support = 5.15, residual support = 152.0: * O HG LEU 74 - HA LEU 74 3.62 +/- 0.25 37.444% * 73.4421% (0.62 10.0 5.54 187.54) = 76.455% kept QG1 VAL 40 - HA LEU 74 3.68 +/- 0.66 36.938% * 21.5995% (0.89 1.0 4.08 38.50) = 22.182% kept QD1 ILE 68 - HA LEU 74 6.24 +/- 0.95 10.587% * 4.5191% (0.90 1.0 0.85 1.76) = 1.330% kept HG3 LYS+ 44 - HA LEU 74 8.01 +/- 1.55 5.090% * 0.0927% (0.78 1.0 0.02 0.02) = 0.013% QG2 VAL 65 - HA LEU 74 10.53 +/- 1.70 2.707% * 0.1067% (0.90 1.0 0.02 0.02) = 0.008% HG3 LYS+ 66 - HA LEU 74 9.05 +/- 0.91 2.547% * 0.0927% (0.78 1.0 0.02 1.25) = 0.007% QG2 THR 96 - HA LEU 74 9.06 +/- 1.55 3.138% * 0.0238% (0.20 1.0 0.02 0.02) = 0.002% QG2 ILE 101 - HA LEU 74 12.82 +/- 1.31 0.947% * 0.0535% (0.45 1.0 0.02 0.02) = 0.001% QG2 ILE 48 - HA LEU 74 14.35 +/- 1.28 0.603% * 0.0698% (0.59 1.0 0.02 0.02) = 0.001% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 1106 (8.97, 0.69, 14.34 ppm): 6 chemical-shift based assignments, quality = 0.967, support = 7.16, residual support = 116.6: * HN ILE 19 - QD1 ILE 19 3.06 +/- 0.55 62.692% * 70.4114% (0.99 7.49 122.93) = 94.258% kept HN MET 97 - QD1 ILE 19 6.62 +/- 0.79 9.228% * 12.8541% (0.83 1.63 6.65) = 2.533% kept HN LEU 17 - QD1 ILE 19 6.21 +/- 0.67 10.023% * 8.3155% (0.64 1.36 29.80) = 1.780% kept HN THR 96 - QD1 ILE 19 6.44 +/- 0.83 9.166% * 5.0791% (0.20 2.72 1.58) = 0.994% kept HN PHE 21 - QD1 ILE 19 6.87 +/- 0.51 6.150% * 3.2929% (0.13 2.58 11.18) = 0.432% kept HN ARG+ 22 - QD1 ILE 19 9.19 +/- 0.26 2.742% * 0.0470% (0.25 0.02 0.02) = 0.003% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 1107 (8.86, 0.73, 14.31 ppm): 2 chemical-shift based assignments, quality = 0.415, support = 6.51, residual support = 117.5: * HN ILE 68 - QD1 ILE 68 3.07 +/- 0.95 99.365% * 99.8612% (0.41 6.51 117.53) = 99.999% kept HN ASP- 36 - QD1 ILE 68 18.53 +/- 1.26 0.635% * 0.1388% (0.19 0.02 0.02) = 0.001% Distance limit 3.92 A violated in 0 structures by 0.07 A, kept. Peak 1108 (7.34, 0.69, 14.34 ppm): 7 chemical-shift based assignments, quality = 0.728, support = 7.04, residual support = 77.7: * QD PHE 34 - QD1 ILE 19 2.21 +/- 0.51 59.003% * 26.6969% (0.56 7.40 77.72) = 57.442% kept QE PHE 34 - QD1 ILE 19 3.35 +/- 0.54 19.611% * 44.2917% (0.95 7.20 77.72) = 31.674% kept HZ PHE 34 - QD1 ILE 19 4.68 +/- 0.69 10.360% * 28.7468% (0.95 4.67 77.72) = 10.860% kept HN ARG+ 84 - QD1 ILE 19 6.52 +/- 1.72 8.502% * 0.0572% (0.44 0.02 0.02) = 0.018% HN VAL 47 - QD1 ILE 19 7.23 +/- 0.79 1.918% * 0.0621% (0.48 0.02 0.02) = 0.004% HZ2 TRP 51 - QD1 ILE 19 12.96 +/- 0.90 0.370% * 0.1230% (0.95 0.02 0.02) = 0.002% HE22 GLN 102 - QD1 ILE 19 16.34 +/- 2.44 0.236% * 0.0223% (0.17 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 1110 (4.99, 0.73, 14.26 ppm): 4 chemical-shift based assignments, quality = 0.451, support = 4.7, residual support = 103.3: * HA ILE 68 - QD1 ILE 68 2.97 +/- 0.65 74.653% * 51.8719% (0.44 5.04 117.53) = 86.538% kept HA SER 69 - QD1 ILE 68 5.90 +/- 0.57 12.725% * 37.8705% (0.57 2.84 14.79) = 10.769% kept HA MET 97 - QD1 ILE 68 6.40 +/- 1.09 11.998% * 10.0324% (0.33 1.31 0.36) = 2.690% kept HA PRO 31 - QD1 ILE 68 15.82 +/- 1.43 0.624% * 0.2251% (0.48 0.02 0.02) = 0.003% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 1111 (4.88, 0.69, 14.32 ppm): 6 chemical-shift based assignments, quality = 0.976, support = 6.64, residual support = 122.4: * HA ILE 19 - QD1 ILE 19 2.73 +/- 0.44 87.631% * 94.3631% (0.98 6.66 122.93) = 99.557% kept HA THR 96 - QD1 ILE 19 6.82 +/- 0.73 6.665% * 5.5041% (0.17 2.20 1.58) = 0.442% kept HA ASP- 115 - QD1 ILE 19 18.74 +/- 6.49 0.936% * 0.1073% (0.37 0.02 0.02) = 0.001% HA ILE 19 - QD1 ILE 68 11.35 +/- 1.27 1.553% * 0.0164% (0.06 0.02 0.02) = 0.000% HA THR 96 - QD1 ILE 68 9.54 +/- 0.93 2.769% * 0.0029% (0.01 0.02 0.02) = 0.000% HA ASP- 115 - QD1 ILE 68 18.64 +/- 4.20 0.447% * 0.0062% (0.02 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 1112 (4.18, 0.73, 14.30 ppm): 7 chemical-shift based assignments, quality = 0.436, support = 3.55, residual support = 17.7: * T HA VAL 73 - QD1 ILE 68 3.68 +/- 1.30 62.677% * 97.1745% (0.44 10.00 3.56 17.79) = 99.622% kept T HA VAL 65 - QD1 ILE 68 6.83 +/- 1.04 13.214% * 0.9462% (0.43 10.00 0.02 0.02) = 0.205% kept T HA VAL 105 - QD1 ILE 68 12.70 +/- 2.59 13.321% * 0.6342% (0.29 10.00 0.02 0.02) = 0.138% kept T HB3 SER 49 - QD1 ILE 68 14.54 +/- 1.38 1.670% * 0.8940% (0.40 10.00 0.02 0.02) = 0.024% HB THR 106 - QD1 ILE 68 13.48 +/- 3.79 6.264% * 0.0634% (0.29 1.00 0.02 0.02) = 0.006% T HA VAL 87 - QD1 ILE 68 17.87 +/- 1.51 0.799% * 0.2726% (0.12 10.00 0.02 0.02) = 0.004% HA ASP- 82 - QD1 ILE 68 12.67 +/- 1.34 2.054% * 0.0151% (0.07 1.00 0.02 0.02) = 0.001% Distance limit 3.94 A violated in 1 structures by 0.16 A, kept. Peak 1113 (2.88, 0.73, 14.31 ppm): 2 chemical-shift based assignments, quality = 0.0773, support = 0.02, residual support = 0.02: HB3 ASN 57 - QD1 ILE 68 13.38 +/- 3.37 60.649% * 56.1903% (0.08 0.02 0.02) = 66.407% kept HE3 LYS+ 81 - QD1 ILE 68 16.50 +/- 1.76 39.351% * 43.8097% (0.07 0.02 0.02) = 33.593% kept Distance limit 3.91 A violated in 20 structures by 8.36 A, eliminated. Peak unassigned. Peak 1114 (1.67, 0.69, 14.35 ppm): 10 chemical-shift based assignments, quality = 0.644, support = 5.83, residual support = 122.1: * O T HG13 ILE 19 - QD1 ILE 19 2.14 +/- 0.01 82.846% * 87.9166% (0.64 10.0 10.00 5.86 122.93) = 99.268% kept HB3 MET 97 - QD1 ILE 19 5.79 +/- 0.78 5.020% * 10.3667% (0.94 1.0 1.00 1.61 6.65) = 0.709% kept HG3 ARG+ 84 - QD1 ILE 19 5.91 +/- 1.44 7.774% * 0.0879% (0.64 1.0 1.00 0.02 0.02) = 0.009% T HD3 LYS+ 55 - QD1 ILE 19 13.43 +/- 2.34 0.528% * 1.0386% (0.76 1.0 10.00 0.02 0.02) = 0.007% HB3 LYS+ 81 - QD1 ILE 19 8.30 +/- 1.17 1.740% * 0.1356% (0.99 1.0 1.00 0.02 0.02) = 0.003% HB3 LYS+ 66 - QD1 ILE 19 12.54 +/- 1.58 0.489% * 0.1135% (0.83 1.0 1.00 0.02 0.02) = 0.001% HB ILE 100 - QD1 ILE 19 13.63 +/- 1.14 0.346% * 0.1179% (0.86 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 52 - QD1 ILE 19 12.51 +/- 0.81 0.435% * 0.0662% (0.48 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 126 - QD1 ILE 19 25.75 +/- 9.00 0.136% * 0.1332% (0.97 1.0 1.00 0.02 0.02) = 0.000% HG2 ARG+ 22 - QD1 ILE 19 11.07 +/- 1.25 0.685% * 0.0238% (0.17 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 1118 (0.91, 0.73, 14.31 ppm): 13 chemical-shift based assignments, quality = 0.315, support = 4.88, residual support = 111.3: * O HG12 ILE 68 - QD1 ILE 68 2.14 +/- 0.02 66.782% * 77.2282% (0.31 10.0 4.82 117.53) = 91.600% kept QD1 LEU 67 - QD1 ILE 68 4.26 +/- 1.19 21.345% * 22.1251% (0.33 1.0 5.44 43.30) = 8.388% kept QG1 VAL 47 - QD1 ILE 68 6.92 +/- 1.17 2.679% * 0.0731% (0.30 1.0 0.02 0.02) = 0.003% QG2 VAL 40 - QD1 ILE 68 7.25 +/- 1.08 2.034% * 0.0645% (0.26 1.0 0.02 0.02) = 0.002% HG3 LYS+ 110 - QD1 ILE 68 15.76 +/- 5.65 1.262% * 0.0852% (0.35 1.0 0.02 0.02) = 0.002% QG2 VAL 105 - QD1 ILE 68 11.15 +/- 2.46 1.366% * 0.0477% (0.19 1.0 0.02 0.02) = 0.001% QG2 VAL 80 - QD1 ILE 68 11.53 +/- 1.00 0.446% * 0.0954% (0.39 1.0 0.02 0.02) = 0.001% QG1 VAL 105 - QD1 ILE 68 10.92 +/- 2.16 0.989% * 0.0399% (0.16 1.0 0.02 0.02) = 0.001% QD1 LEU 17 - QD1 ILE 68 10.10 +/- 1.69 0.796% * 0.0437% (0.18 1.0 0.02 0.02) = 0.001% HG3 LYS+ 117 - QD1 ILE 68 19.02 +/- 4.72 0.256% * 0.0888% (0.36 1.0 0.02 0.02) = 0.000% QG1 VAL 80 - QD1 ILE 68 9.98 +/- 1.12 0.714% * 0.0296% (0.12 1.0 0.02 0.02) = 0.000% QG2 VAL 62 - QD1 ILE 68 9.40 +/- 1.90 1.090% * 0.0144% (0.06 1.0 0.02 0.02) = 0.000% QG2 VAL 87 - QD1 ILE 68 14.91 +/- 2.04 0.239% * 0.0645% (0.26 1.0 0.02 0.02) = 0.000% Distance limit 2.47 A violated in 0 structures by 0.00 A, kept. Peak 1121 (0.73, 0.73, 14.30 ppm): 1 diagonal assignment: * QD1 ILE 68 - QD1 ILE 68 (0.44) kept Peak 1125 (0.02, 0.69, 14.33 ppm): 1 chemical-shift based assignment, quality = 0.964, support = 6.71, residual support = 122.9: * T QG2 ILE 19 - QD1 ILE 19 2.15 +/- 0.54 100.000% *100.0000% (0.96 10.00 6.71 122.93) = 100.000% kept Distance limit 3.01 A violated in 0 structures by 0.03 A, kept. Peak 1126 (8.78, 0.39, 14.01 ppm): 4 chemical-shift based assignments, quality = 0.241, support = 4.11, residual support = 20.8: * HN VAL 62 - QD1 ILE 48 2.39 +/- 0.69 97.106% * 95.5781% (0.24 4.12 20.81) = 99.955% kept HN SER 69 - QD1 ILE 48 13.04 +/- 1.26 1.190% * 1.7976% (0.93 0.02 0.02) = 0.023% HN THR 95 - QD1 ILE 48 14.68 +/- 1.09 0.688% * 1.8585% (0.96 0.02 0.02) = 0.014% HN PHE 34 - QD1 ILE 48 13.14 +/- 0.87 1.016% * 0.7658% (0.40 0.02 0.02) = 0.008% Distance limit 3.84 A violated in 0 structures by 0.01 A, kept. Peak 1127 (8.44, 4.27, 55.48 ppm): 6 chemical-shift based assignments, quality = 0.202, support = 0.997, residual support = 1.14: HN GLY 92 - HA LEU 90 3.60 +/- 0.31 93.674% * 78.7899% (0.20 1.00 1.14) = 99.691% kept HN GLU- 107 - HA LEU 90 24.95 +/- 7.76 2.640% * 2.9098% (0.37 0.02 0.02) = 0.104% kept HN CYS 123 - HA LEU 90 26.56 +/-12.08 1.522% * 4.8619% (0.62 0.02 0.02) = 0.100% HN LEU 74 - HA LEU 90 22.01 +/- 2.04 0.453% * 6.5338% (0.84 0.02 0.02) = 0.040% HN ARG+ 53 - HA LEU 90 21.94 +/- 3.25 0.536% * 5.1396% (0.66 0.02 0.02) = 0.037% HN LYS+ 117 - HA LEU 90 25.93 +/-10.11 1.175% * 1.7649% (0.23 0.02 0.02) = 0.028% Distance limit 3.36 A violated in 0 structures by 0.28 A, kept. Peak 1128 (8.29, 4.29, 55.60 ppm): 4 chemical-shift based assignments, quality = 0.596, support = 4.99, residual support = 28.3: * O HN ALA 91 - HA LEU 90 2.25 +/- 0.10 90.098% * 93.1054% (0.60 10.0 5.02 28.42) = 99.262% kept HN ASN 89 - HA LEU 90 4.92 +/- 0.44 9.227% * 6.7544% (0.45 1.0 1.95 6.57) = 0.737% kept HN ASP- 28 - HA LEU 90 16.09 +/- 3.83 0.506% * 0.1036% (0.66 1.0 0.02 0.02) = 0.001% HN VAL 99 - HA LEU 90 19.52 +/- 2.21 0.169% * 0.0366% (0.23 1.0 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 1129 (7.41, 0.40, 14.05 ppm): 2 chemical-shift based assignments, quality = 0.567, support = 2.52, residual support = 6.43: * HN THR 61 - QD1 ILE 48 3.93 +/- 0.59 54.844% * 47.7075% (0.31 3.54 10.98) = 52.563% kept HN GLU- 64 - QD1 ILE 48 4.31 +/- 0.98 45.156% * 52.2925% (0.86 1.38 1.39) = 47.437% kept Distance limit 3.79 A violated in 0 structures by 0.07 A, kept. Peak 1130 (7.31, 0.39, 14.04 ppm): 7 chemical-shift based assignments, quality = 0.681, support = 6.49, residual support = 176.6: * HN ILE 48 - QD1 ILE 48 3.15 +/- 0.58 67.270% * 56.1288% (0.66 6.87 202.84) = 83.636% kept HN VAL 47 - QD1 ILE 48 4.99 +/- 0.70 17.028% * 43.3016% (0.77 4.55 42.44) = 16.333% kept QD PHE 34 - QD1 ILE 48 9.51 +/- 0.62 2.829% * 0.1726% (0.70 0.02 0.02) = 0.011% HZ2 TRP 51 - QD1 ILE 48 8.41 +/- 0.84 4.707% * 0.0661% (0.27 0.02 0.02) = 0.007% QE PHE 34 - QD1 ILE 48 8.28 +/- 0.58 4.199% * 0.0661% (0.27 0.02 0.02) = 0.006% HZ PHE 34 - QD1 ILE 48 8.84 +/- 0.71 3.473% * 0.0661% (0.27 0.02 0.02) = 0.005% HN ARG+ 84 - QD1 ILE 48 16.94 +/- 1.15 0.494% * 0.1986% (0.81 0.02 0.02) = 0.002% Distance limit 3.59 A violated in 0 structures by 0.01 A, kept. Peak 1132 (4.71, 0.39, 14.05 ppm): 6 chemical-shift based assignments, quality = 0.931, support = 2.86, residual support = 11.0: * HA THR 61 - QD1 ILE 48 2.49 +/- 0.96 89.504% * 97.0167% (0.93 2.86 10.98) = 99.926% kept HA VAL 99 - QD1 ILE 48 9.33 +/- 1.42 3.980% * 0.6422% (0.88 0.02 0.02) = 0.029% HA THR 39 - QD1 ILE 48 11.92 +/- 0.67 1.834% * 0.6655% (0.92 0.02 0.02) = 0.014% HA GLN 16 - QD1 ILE 48 13.10 +/- 2.07 1.906% * 0.5671% (0.78 0.02 0.02) = 0.012% HA2 GLY 30 - QD1 ILE 48 13.60 +/- 1.14 1.443% * 0.6422% (0.88 0.02 0.02) = 0.011% HA LYS+ 20 - QD1 ILE 48 12.92 +/- 0.67 1.332% * 0.4663% (0.64 0.02 0.02) = 0.007% Distance limit 3.65 A violated in 1 structures by 0.12 A, kept. Peak 1145 (3.87, 0.39, 14.06 ppm): 10 chemical-shift based assignments, quality = 0.94, support = 5.1, residual support = 25.3: * T HA GLU- 45 - QD1 ILE 48 2.82 +/- 0.55 91.546% * 99.3203% (0.94 10.00 5.10 25.31) = 99.993% kept HD3 PRO 35 - QD1 ILE 48 11.84 +/- 1.43 1.759% * 0.0795% (0.75 1.00 0.02 0.02) = 0.002% HA2 GLY 114 - QD1 ILE 48 15.35 +/- 5.68 1.265% * 0.0891% (0.84 1.00 0.02 0.02) = 0.001% HD2 PRO 116 - QD1 ILE 48 15.46 +/- 5.66 1.282% * 0.0721% (0.68 1.00 0.02 0.02) = 0.001% HB3 SER 27 - QD1 ILE 48 15.28 +/- 1.79 0.816% * 0.0991% (0.94 1.00 0.02 0.02) = 0.001% HB3 SER 77 - QD1 ILE 48 16.90 +/- 1.51 0.632% * 0.0891% (0.84 1.00 0.02 0.02) = 0.001% HB2 SER 85 - QD1 ILE 48 16.96 +/- 1.63 0.495% * 0.0862% (0.82 1.00 0.02 0.02) = 0.000% HD2 PRO 86 - QD1 ILE 48 18.23 +/- 1.91 0.442% * 0.0643% (0.61 1.00 0.02 0.02) = 0.000% HB3 SER 88 - QD1 ILE 48 20.72 +/- 2.44 0.335% * 0.0830% (0.78 1.00 0.02 0.02) = 0.000% HA LYS+ 117 - QD1 ILE 48 16.94 +/- 6.12 1.427% * 0.0174% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.08 A, kept. Peak 1146 (3.44, 0.39, 14.04 ppm): 6 chemical-shift based assignments, quality = 0.908, support = 5.65, residual support = 90.6: T HA VAL 62 - QD1 ILE 48 2.81 +/- 0.98 57.432% * 52.2879% (0.94 10.00 5.13 20.81) = 61.644% kept * T HA ILE 48 - QD1 ILE 48 3.30 +/- 0.61 39.482% * 47.3121% (0.85 10.00 6.47 202.84) = 38.345% kept T HA VAL 40 - QD1 ILE 48 9.76 +/- 0.86 1.543% * 0.3413% (0.62 10.00 0.02 0.02) = 0.011% HA VAL 80 - QD1 ILE 48 13.33 +/- 0.94 0.606% * 0.0320% (0.58 1.00 0.02 0.02) = 0.000% HD3 PRO 31 - QD1 ILE 48 14.28 +/- 1.63 0.632% * 0.0163% (0.29 1.00 0.02 0.02) = 0.000% HA1 GLY 71 - QD1 ILE 48 16.45 +/- 1.13 0.304% * 0.0104% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.02 A, kept. Peak 1147 (2.45, 4.23, 55.13 ppm): 2 chemical-shift based assignments, quality = 0.211, support = 2.55, residual support = 17.2: * T HG3 GLU- 45 - HA ALA 42 3.54 +/- 0.48 99.153% * 99.9360% (0.21 10.00 2.55 17.24) = 99.999% kept HG2 PRO 112 - HA ALA 42 20.91 +/- 5.14 0.847% * 0.0640% (0.13 1.00 0.02 0.02) = 0.001% Distance limit 4.09 A violated in 0 structures by 0.02 A, kept. Peak 1148 (2.22, 4.23, 55.31 ppm): 14 chemical-shift based assignments, quality = 0.523, support = 2.45, residual support = 17.2: T HB3 GLU- 45 - HA ALA 42 3.11 +/- 0.50 88.013% * 95.5054% (0.52 10.00 2.45 17.24) = 99.927% kept T HB2 GLU- 50 - HA ALA 42 10.54 +/- 1.60 3.708% * 1.2835% (0.70 10.00 0.02 0.02) = 0.057% T HG3 GLU- 109 - HA ALA 42 24.81 +/- 3.78 0.246% * 1.3781% (0.76 10.00 0.02 0.02) = 0.004% HG3 MET 97 - HA ALA 42 12.29 +/- 1.77 1.990% * 0.1161% (0.64 1.00 0.02 0.02) = 0.003% T HG3 GLU- 10 - HA ALA 42 23.44 +/- 3.17 0.263% * 0.7872% (0.43 10.00 0.02 0.02) = 0.002% HG3 GLU- 18 - HA ALA 42 13.79 +/- 1.46 1.302% * 0.1342% (0.74 1.00 0.02 0.02) = 0.002% HA1 GLY 58 - HA ALA 42 15.84 +/- 2.10 1.013% * 0.1161% (0.64 1.00 0.02 0.02) = 0.001% HG3 GLN 16 - HA ALA 42 16.23 +/- 2.57 1.002% * 0.0843% (0.46 1.00 0.02 0.02) = 0.001% HG2 PRO 112 - HA ALA 42 20.91 +/- 5.14 0.577% * 0.1390% (0.76 1.00 0.02 0.02) = 0.001% HB2 PRO 52 - HA ALA 42 17.61 +/- 0.65 0.582% * 0.1378% (0.76 1.00 0.02 0.02) = 0.001% HG3 GLN 102 - HA ALA 42 20.46 +/- 2.54 0.390% * 0.1387% (0.76 1.00 0.02 0.02) = 0.001% HB3 ASN 15 - HA ALA 42 18.41 +/- 2.36 0.579% * 0.0572% (0.31 1.00 0.02 0.02) = 0.000% HG3 MET 126 - HA ALA 42 33.75 +/- 9.37 0.164% * 0.1010% (0.55 1.00 0.02 0.02) = 0.000% HG2 MET 126 - HA ALA 42 33.52 +/- 9.47 0.171% * 0.0215% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.01 A, kept. Peak 1149 (2.05, 0.39, 14.06 ppm): 14 chemical-shift based assignments, quality = 0.549, support = 2.74, residual support = 20.0: * HB VAL 62 - QD1 ILE 48 3.74 +/- 0.54 34.278% * 39.7111% (0.33 4.06 20.81) = 53.061% kept HB2 GLU- 45 - QD1 ILE 48 4.50 +/- 0.66 22.240% * 40.0505% (0.94 1.43 25.31) = 34.721% kept HG3 GLU- 64 - QD1 ILE 48 5.15 +/- 1.63 21.608% * 9.2581% (0.47 0.66 1.39) = 7.798% kept HB3 GLU- 64 - QD1 ILE 48 5.58 +/- 1.45 13.513% * 8.2381% (0.33 0.84 1.39) = 4.339% kept HB3 GLU- 54 - QD1 ILE 48 11.83 +/- 2.38 1.811% * 0.2571% (0.43 0.02 0.02) = 0.018% HB3 GLU- 75 - QD1 ILE 48 14.37 +/- 1.93 0.964% * 0.3988% (0.67 0.02 0.02) = 0.015% HB3 LYS+ 110 - QD1 ILE 48 15.82 +/- 3.85 0.674% * 0.4592% (0.77 0.02 0.02) = 0.012% HG2 PRO 112 - QD1 ILE 48 13.96 +/- 4.21 0.794% * 0.3895% (0.65 0.02 0.02) = 0.012% HG3 PRO 86 - QD1 ILE 48 19.50 +/- 2.35 0.259% * 0.5734% (0.96 0.02 0.02) = 0.006% HB ILE 101 - QD1 ILE 48 12.09 +/- 2.05 0.999% * 0.1430% (0.24 0.02 0.02) = 0.006% HG2 PRO 116 - QD1 ILE 48 15.03 +/- 6.01 1.363% * 0.0776% (0.13 0.02 0.02) = 0.004% HB3 GLU- 10 - QD1 ILE 48 18.82 +/- 2.68 0.365% * 0.1956% (0.33 0.02 0.02) = 0.003% HB3 PRO 31 - QD1 ILE 48 15.97 +/- 1.32 0.425% * 0.1594% (0.27 0.02 0.02) = 0.003% HB3 GLU- 107 - QD1 ILE 48 15.97 +/- 2.85 0.706% * 0.0885% (0.15 0.02 0.02) = 0.002% Distance limit 3.80 A violated in 0 structures by 0.01 A, kept. Peak 1150 (1.96, 4.28, 55.61 ppm): 15 chemical-shift based assignments, quality = 0.643, support = 0.828, residual support = 0.234: T HB3 GLU- 109 - HA LEU 90 25.04 +/- 9.91 12.377% * 95.6828% (0.65 10.00 0.84 0.24) = 98.882% kept T HB2 GLU- 75 - HA LEU 90 23.38 +/- 3.10 1.563% * 1.3051% (0.37 10.00 0.02 0.02) = 0.170% kept HB2 PRO 35 - HA LEU 90 15.05 +/- 3.72 8.352% * 0.2225% (0.63 1.00 0.02 0.02) = 0.155% kept HB2 GLU- 10 - HA LEU 90 10.60 +/- 7.90 28.115% * 0.0641% (0.18 1.00 0.02 0.02) = 0.150% kept HB2 LYS+ 108 - HA LEU 90 23.67 +/- 9.08 6.689% * 0.2546% (0.11 1.00 0.13 0.02) = 0.142% kept HB2 PRO 86 - HA LEU 90 9.05 +/- 2.71 21.607% * 0.0711% (0.20 1.00 0.02 0.02) = 0.128% kept T HB3 GLU- 56 - HA LEU 90 25.29 +/- 4.96 1.019% * 1.1221% (0.32 10.00 0.02 0.02) = 0.095% HG3 PRO 31 - HA LEU 90 12.51 +/- 3.79 6.087% * 0.1846% (0.52 1.00 0.02 0.02) = 0.094% HB VAL 13 - HA LEU 90 14.98 +/- 3.11 2.934% * 0.2300% (0.65 1.00 0.02 0.02) = 0.056% HG3 PRO 116 - HA LEU 90 25.84 +/- 9.68 2.407% * 0.2285% (0.65 1.00 0.02 0.02) = 0.046% HG2 PRO 112 - HA LEU 90 23.79 +/- 8.97 2.576% * 0.0963% (0.27 1.00 0.02 0.02) = 0.021% HB VAL 73 - HA LEU 90 25.47 +/- 2.76 1.445% * 0.1583% (0.45 1.00 0.02 0.02) = 0.019% HB2 PRO 116 - HA LEU 90 26.22 +/-10.38 3.045% * 0.0641% (0.18 1.00 0.02 0.02) = 0.016% HB3 LYS+ 55 - HA LEU 90 22.19 +/- 3.45 1.016% * 0.1762% (0.50 1.00 0.02 0.02) = 0.015% HG3 PRO 104 - HA LEU 90 28.52 +/- 6.44 0.767% * 0.1398% (0.40 1.00 0.02 0.02) = 0.009% Distance limit 3.99 A violated in 10 structures by 1.76 A, kept. Peak 1151 (1.74, 0.39, 14.04 ppm): 6 chemical-shift based assignments, quality = 0.967, support = 6.11, residual support = 202.1: * O T HB ILE 48 - QD1 ILE 48 2.48 +/- 0.44 82.525% * 97.3937% (0.97 10.0 10.00 6.13 202.84) = 99.642% kept HD3 PRO 59 - QD1 ILE 48 6.14 +/- 0.99 12.243% * 2.3304% (0.48 1.0 1.00 0.97 0.89) = 0.354% kept HB2 LEU 17 - QD1 ILE 48 10.66 +/- 2.10 1.787% * 0.0636% (0.63 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 117 - QD1 ILE 48 15.98 +/- 5.99 1.214% * 0.0881% (0.88 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 23 - QD1 ILE 48 11.17 +/- 1.03 1.173% * 0.0907% (0.90 1.0 1.00 0.02 0.02) = 0.001% HB2 GLN 16 - QD1 ILE 48 12.40 +/- 2.50 1.058% * 0.0335% (0.33 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 1152 (1.59, 4.29, 55.42 ppm): 10 chemical-shift based assignments, quality = 0.559, support = 0.02, residual support = 0.0331: T HB ILE 19 - HA LEU 90 12.74 +/- 2.04 12.336% * 38.5096% (0.52 10.00 0.02 0.02) = 50.557% kept T HB3 PRO 52 - HA LEU 90 20.79 +/- 3.24 4.162% * 35.6279% (0.48 10.00 0.02 0.02) = 15.781% kept HB3 LYS+ 32 - HA LEU 90 12.14 +/- 2.97 17.242% * 7.3033% (0.98 1.00 0.02 0.02) = 13.401% kept HD3 LYS+ 32 - HA LEU 90 13.26 +/- 3.16 12.809% * 4.7350% (0.63 1.00 0.02 0.02) = 6.454% kept HG LEU 17 - HA LEU 90 12.53 +/- 2.35 14.608% * 3.5628% (0.48 1.00 0.02 0.02) = 5.539% kept HG2 LYS+ 110 - HA LEU 90 25.16 +/-10.85 11.961% * 2.4967% (0.33 1.00 0.02 0.43) = 3.178% kept HD3 LYS+ 81 - HA LEU 90 16.35 +/- 4.83 11.111% * 2.4967% (0.33 1.00 0.02 0.02) = 2.952% kept HG12 ILE 29 - HA LEU 90 15.98 +/- 2.21 7.701% * 1.1294% (0.15 1.00 0.02 0.02) = 0.926% kept QB ALA 42 - HA LEU 90 15.66 +/- 2.52 6.857% * 1.1294% (0.15 1.00 0.02 0.02) = 0.824% kept HD3 LYS+ 60 - HA LEU 90 28.36 +/- 2.27 1.214% * 3.0091% (0.40 1.00 0.02 0.02) = 0.389% kept Distance limit 2.93 A violated in 18 structures by 5.40 A, eliminated. Peak unassigned. Peak 1153 (1.47, 0.39, 14.05 ppm): 8 chemical-shift based assignments, quality = 0.869, support = 5.79, residual support = 201.0: * O T HG13 ILE 48 - QD1 ILE 48 2.15 +/- 0.01 74.668% * 92.0007% (0.87 10.0 10.00 5.84 202.84) = 99.091% kept HB3 LYS+ 44 - QD1 ILE 48 5.02 +/- 1.10 12.408% * 2.8967% (0.59 1.0 1.00 0.93 0.02) = 0.518% kept HG3 LYS+ 60 - QD1 ILE 48 5.29 +/- 0.54 5.597% * 4.5362% (0.71 1.0 1.00 1.22 4.68) = 0.366% kept HG2 PRO 59 - QD1 ILE 48 6.28 +/- 1.34 5.063% * 0.2857% (0.71 1.0 1.00 0.08 0.89) = 0.021% HB3 LEU 67 - QD1 ILE 48 9.39 +/- 1.45 1.246% * 0.1024% (0.97 1.0 1.00 0.02 0.02) = 0.002% HG3 PRO 52 - QD1 ILE 48 10.66 +/- 0.93 0.655% * 0.1024% (0.97 1.0 1.00 0.02 0.02) = 0.001% QB ALA 70 - QD1 ILE 48 14.59 +/- 1.15 0.254% * 0.0581% (0.55 1.0 1.00 0.02 0.02) = 0.000% HG LEU 90 - QD1 ILE 48 19.90 +/- 2.44 0.109% * 0.0180% (0.17 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 1154 (1.14, 0.40, 14.02 ppm): 7 chemical-shift based assignments, quality = 0.291, support = 2.82, residual support = 10.8: * QG2 THR 61 - QD1 ILE 48 3.33 +/- 0.97 61.155% * 86.7425% (0.29 2.88 10.98) = 97.804% kept HG3 PRO 59 - QD1 ILE 48 5.61 +/- 0.98 26.241% * 3.0732% (0.39 0.08 0.89) = 1.487% kept HB2 LEU 43 - QD1 ILE 48 7.85 +/- 0.61 6.033% * 4.9970% (0.21 0.23 0.02) = 0.556% kept HG3 LYS+ 32 - QD1 ILE 48 11.82 +/- 1.49 1.812% * 1.6278% (0.79 0.02 0.02) = 0.054% QB ALA 33 - QD1 ILE 48 12.97 +/- 1.24 1.399% * 1.8436% (0.89 0.02 0.02) = 0.048% HD3 LYS+ 111 - QD1 ILE 48 15.49 +/- 4.46 1.613% * 1.4152% (0.68 0.02 0.02) = 0.042% QG2 THR 106 - QD1 ILE 48 13.93 +/- 2.89 1.747% * 0.3007% (0.15 0.02 0.02) = 0.010% Distance limit 3.99 A violated in 0 structures by 0.02 A, kept. Peak 1155 (0.95, 0.40, 14.04 ppm): 9 chemical-shift based assignments, quality = 0.862, support = 4.09, residual support = 20.8: * QG2 VAL 62 - QD1 ILE 48 2.40 +/- 0.63 82.255% * 97.4230% (0.86 4.09 20.81) = 99.918% kept QG2 VAL 99 - QD1 ILE 48 7.54 +/- 0.89 4.133% * 0.5069% (0.92 0.02 0.02) = 0.026% QG2 ILE 29 - QD1 ILE 48 8.41 +/- 0.88 2.851% * 0.5299% (0.96 0.02 0.02) = 0.019% QG1 VAL 105 - QD1 ILE 48 13.31 +/- 2.76 3.060% * 0.2889% (0.52 0.02 0.02) = 0.011% QG2 VAL 73 - QD1 ILE 48 11.19 +/- 1.15 1.396% * 0.5194% (0.94 0.02 0.02) = 0.009% QG2 VAL 105 - QD1 ILE 48 13.60 +/- 2.77 2.929% * 0.2462% (0.45 0.02 0.02) = 0.009% QD1 LEU 17 - QD1 ILE 48 9.73 +/- 2.03 1.484% * 0.2673% (0.48 0.02 0.02) = 0.005% HG12 ILE 68 - QD1 ILE 48 11.59 +/- 1.31 1.202% * 0.1222% (0.22 0.02 0.02) = 0.002% HG3 LYS+ 110 - QD1 ILE 48 16.27 +/- 4.06 0.690% * 0.0962% (0.17 0.02 0.02) = 0.001% Distance limit 3.23 A violated in 0 structures by 0.06 A, kept. Peak 1157 (0.84, 4.28, 55.45 ppm): 10 chemical-shift based assignments, quality = 0.363, support = 3.09, residual support = 27.8: * T QD2 LEU 90 - HA LEU 90 2.68 +/- 0.43 54.634% * 88.0833% (0.37 10.00 3.05 27.90) = 94.260% kept QD1 LEU 90 - HA LEU 90 3.36 +/- 0.75 34.655% * 8.1111% (0.17 1.00 3.95 27.90) = 5.506% kept T QG1 VAL 94 - HA LEU 90 7.46 +/- 1.58 5.711% * 1.7042% (0.72 10.00 0.02 0.02) = 0.191% kept T QD2 LEU 17 - HA LEU 90 11.22 +/- 2.08 1.369% * 1.1424% (0.48 10.00 0.02 0.02) = 0.031% QG2 VAL 13 - HA LEU 90 12.09 +/- 2.57 1.115% * 0.2036% (0.86 1.00 0.02 0.02) = 0.004% QG1 VAL 13 - HA LEU 90 12.66 +/- 2.64 1.001% * 0.2220% (0.94 1.00 0.02 0.02) = 0.004% QD1 ILE 29 - HA LEU 90 14.03 +/- 1.77 0.532% * 0.2220% (0.94 1.00 0.02 0.02) = 0.002% HG2 LYS+ 117 - HA LEU 90 25.82 +/-10.13 0.419% * 0.2342% (0.99 1.00 0.02 0.02) = 0.002% QD2 LEU 67 - HA LEU 90 15.52 +/- 2.05 0.400% * 0.0411% (0.17 1.00 0.02 0.02) = 0.000% QG2 ILE 100 - HA LEU 90 20.70 +/- 2.24 0.164% * 0.0362% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.01 A, kept. Peak 1158 (0.71, 0.39, 14.05 ppm): 14 chemical-shift based assignments, quality = 0.775, support = 6.28, residual support = 177.0: * QG2 ILE 48 - QD1 ILE 48 2.20 +/- 0.50 53.615% * 68.3063% (0.81 6.87 202.84) = 87.119% kept QG1 VAL 65 - QD1 ILE 48 3.56 +/- 1.40 27.164% * 17.4394% (0.59 2.39 2.47) = 11.269% kept QG2 VAL 65 - QD1 ILE 48 4.82 +/- 0.93 6.150% * 7.1472% (0.51 1.13 2.47) = 1.046% kept HG3 LYS+ 44 - QD1 ILE 48 6.35 +/- 0.79 3.867% * 5.7192% (0.27 1.71 0.02) = 0.526% kept HG3 LYS+ 66 - QD1 ILE 48 7.24 +/- 1.51 2.751% * 0.2985% (0.27 0.09 0.02) = 0.020% HG LEU 74 - QD1 ILE 48 10.40 +/- 1.82 1.022% * 0.2354% (0.95 0.02 0.02) = 0.006% QG1 VAL 40 - QD1 ILE 48 8.45 +/- 0.99 1.385% * 0.1553% (0.63 0.02 0.02) = 0.005% QG2 ILE 101 - QD1 ILE 48 10.11 +/- 1.91 0.742% * 0.2065% (0.84 0.02 0.02) = 0.004% QD1 ILE 68 - QD1 ILE 48 9.53 +/- 1.08 0.854% * 0.1457% (0.59 0.02 0.02) = 0.003% QG2 THR 96 - QD1 ILE 48 13.41 +/- 0.85 0.313% * 0.1923% (0.78 0.02 0.02) = 0.001% QD1 ILE 19 - QD1 ILE 48 10.15 +/- 0.69 0.794% * 0.0475% (0.19 0.02 0.02) = 0.001% QG2 ILE 68 - QD1 ILE 48 11.34 +/- 1.00 0.525% * 0.0371% (0.15 0.02 0.02) = 0.000% HG12 ILE 19 - QD1 ILE 48 11.63 +/- 0.97 0.524% * 0.0325% (0.13 0.02 0.02) = 0.000% QG2 VAL 94 - QD1 ILE 48 13.70 +/- 1.05 0.296% * 0.0371% (0.15 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.02 A, kept. Peak 1160 (0.39, 0.39, 14.04 ppm): 1 diagonal assignment: * QD1 ILE 48 - QD1 ILE 48 (0.95) kept Peak 1163 (7.74, 4.23, 55.11 ppm): 5 chemical-shift based assignments, quality = 0.206, support = 3.25, residual support = 19.9: * O HN ALA 42 - HA ALA 42 2.86 +/- 0.04 96.635% * 99.8575% (0.21 10.0 3.25 19.90) = 99.999% kept HN ALA 37 - HA ALA 42 9.60 +/- 0.81 2.770% * 0.0396% (0.08 1.0 0.02 0.02) = 0.001% HN VAL 125 - HA ALA 42 29.61 +/- 8.75 0.180% * 0.0434% (0.09 1.0 0.02 0.02) = 0.000% HN SER 124 - HA ALA 42 28.96 +/- 8.30 0.191% * 0.0360% (0.07 1.0 0.02 0.02) = 0.000% HN VAL 13 - HA ALA 42 22.50 +/- 2.54 0.224% * 0.0235% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 1164 (6.79, 4.29, 55.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1174 (6.12, 4.39, 54.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1180 (4.47, 0.80, 12.73 ppm): 9 chemical-shift based assignments, quality = 0.973, support = 5.04, residual support = 80.3: * HA ILE 100 - QD1 ILE 100 2.61 +/- 0.72 81.252% * 69.3851% (0.98 5.21 84.11) = 95.425% kept HA GLN 102 - QD1 ILE 100 5.61 +/- 1.70 11.567% * 20.3173% (0.98 1.52 0.02) = 3.978% kept HA GLU- 50 - QD1 ILE 100 12.58 +/- 2.26 3.676% * 9.4617% (0.56 1.24 0.57) = 0.589% kept HA LYS+ 32 - QD1 ILE 100 16.50 +/- 2.51 1.018% * 0.2332% (0.85 0.02 0.02) = 0.004% HA SER 77 - QD1 ILE 100 16.57 +/- 2.78 0.723% * 0.1009% (0.37 0.02 0.02) = 0.001% HA MET 118 - QD1 ILE 100 18.43 +/- 4.36 0.547% * 0.1009% (0.37 0.02 0.02) = 0.001% HA MET 126 - QD1 ILE 100 24.88 +/- 7.08 0.181% * 0.2635% (0.96 0.02 0.02) = 0.001% HA CYS 123 - QD1 ILE 100 21.20 +/- 6.13 0.382% * 0.1009% (0.37 0.02 0.02) = 0.001% HB THR 79 - QD1 ILE 100 16.90 +/- 2.15 0.653% * 0.0364% (0.13 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.04 A, kept. Peak 1196 (0.81, 0.80, 12.76 ppm): 1 diagonal assignment: * QD1 ILE 100 - QD1 ILE 100 (0.67) kept Peak 1199 (0.65, 0.81, 12.77 ppm): 3 chemical-shift based assignments, quality = 0.225, support = 3.33, residual support = 24.7: QG2 ILE 101 - QD1 ILE 100 4.64 +/- 1.35 49.933% * 68.1961% (0.14 3.92 29.53) = 83.668% kept QG2 ILE 48 - QD1 ILE 100 9.09 +/- 3.11 19.740% * 28.3185% (0.70 0.33 0.02) = 13.735% kept QG1 VAL 62 - QD1 ILE 100 7.81 +/- 3.43 30.326% * 3.4854% (0.37 0.08 0.02) = 2.597% kept Distance limit 2.49 A violated in 7 structures by 1.15 A, kept. Peak 1230 (9.51, 4.09, 53.22 ppm): 2 chemical-shift based assignments, quality = 0.495, support = 2.31, residual support = 15.1: * O HN ALA 70 - HA ALA 70 2.25 +/- 0.05 99.831% * 99.8372% (0.49 10.0 2.31 15.14) = 100.000% kept HE1 TRP 51 - HA ALA 70 19.80 +/- 1.95 0.169% * 0.1628% (0.81 1.0 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 1231 (8.49, 4.22, 53.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1232 (8.38, 4.09, 53.26 ppm): 3 chemical-shift based assignments, quality = 0.584, support = 2.84, residual support = 16.7: * O HN GLY 71 - HA ALA 70 2.68 +/- 0.42 99.075% * 99.9235% (0.58 10.0 2.84 16.65) = 100.000% kept HN LYS+ 108 - HA ALA 70 20.85 +/- 5.42 0.374% * 0.0527% (0.31 1.0 0.02 0.02) = 0.000% HN ALA 103 - HA ALA 70 18.56 +/- 2.06 0.551% * 0.0238% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 1233 (6.07, 4.37, 53.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1235 (4.10, 4.09, 53.29 ppm): 1 diagonal assignment: * HA ALA 70 - HA ALA 70 (0.91) kept Peak 1237 (1.49, 4.09, 53.26 ppm): 8 chemical-shift based assignments, quality = 0.89, support = 2.3, residual support = 15.1: * O T QB ALA 70 - HA ALA 70 2.13 +/- 0.01 91.068% * 99.6568% (0.89 10.0 10.00 2.30 15.14) = 99.996% kept HB2 LYS+ 72 - HA ALA 70 6.87 +/- 0.91 3.295% * 0.0463% (0.41 1.0 1.00 0.02 3.45) = 0.002% HG3 LYS+ 72 - HA ALA 70 6.68 +/- 1.13 3.884% * 0.0352% (0.31 1.0 1.00 0.02 3.45) = 0.002% HB3 LEU 67 - HA ALA 70 9.54 +/- 0.70 1.064% * 0.0463% (0.41 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 44 - HA ALA 70 15.85 +/- 1.32 0.235% * 0.0977% (0.87 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 108 - HA ALA 70 21.14 +/- 5.85 0.224% * 0.0585% (0.52 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - HA ALA 70 21.09 +/- 1.74 0.102% * 0.0388% (0.35 1.0 1.00 0.02 0.02) = 0.000% HG13 ILE 48 - HA ALA 70 19.42 +/- 1.71 0.128% * 0.0204% (0.18 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 1238 (1.37, 4.23, 53.10 ppm): 8 chemical-shift based assignments, quality = 0.381, support = 1.93, residual support = 8.54: * O T QB ALA 11 - HA ALA 11 2.14 +/- 0.01 90.297% * 99.5073% (0.38 10.0 10.00 1.93 8.54) = 99.992% kept HB3 LYS+ 20 - HA ALA 11 13.56 +/- 4.02 5.603% * 0.0993% (0.38 1.0 1.00 0.02 0.02) = 0.006% HB3 LEU 17 - HA ALA 11 10.87 +/- 2.00 1.037% * 0.0919% (0.35 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 20 - HA ALA 11 12.13 +/- 3.80 2.627% * 0.0154% (0.06 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HA ALA 11 19.46 +/- 2.26 0.137% * 0.0684% (0.26 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 81 - HA ALA 11 22.86 +/- 2.61 0.089% * 0.0831% (0.32 1.0 1.00 0.02 0.02) = 0.000% HG13 ILE 68 - HA ALA 11 22.00 +/- 4.14 0.150% * 0.0484% (0.19 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 78 - HA ALA 11 26.56 +/- 3.46 0.060% * 0.0863% (0.33 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 1239 (8.25, 4.24, 52.81 ppm): 8 chemical-shift based assignments, quality = 0.59, support = 1.31, residual support = 3.79: * O HN GLU- 12 - HA ALA 11 2.74 +/- 0.38 90.299% * 99.0933% (0.59 10.0 1.31 3.79) = 99.988% kept HN ASP- 115 - HA ALA 11 23.28 +/- 9.20 2.045% * 0.2070% (0.81 1.0 0.02 0.02) = 0.005% HN ASN 89 - HA ALA 11 11.93 +/- 5.32 5.330% * 0.0645% (0.25 1.0 0.02 0.02) = 0.004% HN THR 106 - HA ALA 11 23.16 +/- 7.05 0.845% * 0.2089% (0.81 1.0 0.02 0.02) = 0.002% HN SER 49 - HA ALA 11 17.54 +/- 3.42 0.601% * 0.0713% (0.28 1.0 0.02 0.02) = 0.000% HN GLY 58 - HA ALA 11 19.65 +/- 4.45 0.416% * 0.1017% (0.40 1.0 0.02 0.02) = 0.000% HN LYS+ 81 - HA ALA 11 21.26 +/- 2.74 0.239% * 0.1267% (0.49 1.0 0.02 0.02) = 0.000% HN LEU 67 - HA ALA 11 22.11 +/- 3.75 0.224% * 0.1267% (0.49 1.0 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.06 A, kept. Peak 1240 (4.32, 4.31, 52.81 ppm): 1 diagonal assignment: * HA ALA 93 - HA ALA 93 (0.88) kept Peak 1241 (4.25, 4.24, 52.85 ppm): 1 diagonal assignment: * HA ALA 11 - HA ALA 11 (0.86) kept Peak 1245 (4.08, 4.25, 53.15 ppm): 7 chemical-shift based assignments, quality = 0.289, support = 0.02, residual support = 0.02: T HA THR 24 - HA ALA 11 16.81 +/- 4.93 22.990% * 26.2987% (0.31 10.00 0.02 0.02) = 33.767% kept T HB3 SER 49 - HA ALA 11 16.49 +/- 4.01 20.611% * 23.7446% (0.28 10.00 0.02 0.02) = 27.333% kept T HB2 SER 49 - HA ALA 11 17.59 +/- 4.00 16.577% * 24.6574% (0.29 10.00 0.02 0.02) = 22.828% kept T HA VAL 125 - HA ALA 11 28.01 +/-11.17 11.658% * 21.3885% (0.25 10.00 0.02 0.02) = 13.927% kept HB THR 38 - HA ALA 11 18.19 +/- 2.71 15.224% * 1.5258% (0.18 1.00 0.02 0.02) = 1.297% kept HA ALA 70 - HA ALA 11 23.42 +/- 4.26 8.443% * 1.1303% (0.13 1.00 0.02 0.02) = 0.533% kept HA LYS+ 63 - HA ALA 11 26.13 +/- 3.87 4.498% * 1.2547% (0.15 1.00 0.02 0.02) = 0.315% kept Distance limit 3.67 A violated in 20 structures by 8.34 A, eliminated. Peak unassigned. Peak 1246 (3.95, 4.26, 53.19 ppm): 3 chemical-shift based assignments, quality = 0.269, support = 0.02, residual support = 0.02: HA1 GLY 114 - HA ALA 11 22.96 +/- 9.38 32.458% * 45.5341% (0.32 0.02 0.02) = 52.131% kept HA LEU 74 - HA ALA 11 23.42 +/- 3.29 18.364% * 42.8824% (0.30 0.02 0.02) = 27.776% kept HB THR 96 - HA ALA 11 16.64 +/- 3.95 49.178% * 11.5834% (0.08 0.02 0.02) = 20.093% kept Distance limit 4.18 A violated in 19 structures by 10.11 A, eliminated. Peak unassigned. Peak 1247 (1.39, 4.32, 52.77 ppm): 12 chemical-shift based assignments, quality = 0.394, support = 1.7, residual support = 9.53: * O QB ALA 93 - HA ALA 93 2.13 +/- 0.01 78.559% * 94.3373% (0.39 10.0 1.70 9.55) = 99.731% kept HD3 LYS+ 20 - HA ALA 93 9.91 +/- 3.40 4.175% * 4.5248% (0.68 1.0 0.48 0.02) = 0.254% kept HG3 LYS+ 81 - HA ALA 93 13.47 +/- 4.84 8.804% * 0.0352% (0.12 1.0 0.02 0.02) = 0.004% QB ALA 37 - HA ALA 93 14.20 +/- 4.12 2.930% * 0.0634% (0.22 1.0 0.02 0.02) = 0.002% QB ALA 11 - HA ALA 93 10.79 +/- 3.40 1.784% * 0.0937% (0.33 1.0 0.02 0.02) = 0.002% HB3 LYS+ 20 - HA ALA 93 9.53 +/- 2.28 1.631% * 0.0856% (0.30 1.0 0.02 0.02) = 0.002% QG2 THR 39 - HA ALA 93 14.12 +/- 3.38 0.627% * 0.2045% (0.73 1.0 0.02 0.02) = 0.002% HB3 LEU 17 - HA ALA 93 11.84 +/- 1.70 0.891% * 0.0508% (0.18 1.0 0.02 0.02) = 0.001% HG2 LYS+ 78 - HA ALA 93 18.24 +/- 2.96 0.187% * 0.1656% (0.59 1.0 0.02 0.02) = 0.000% HG13 ILE 68 - HA ALA 93 18.72 +/- 1.43 0.125% * 0.2260% (0.80 1.0 0.02 0.02) = 0.000% HG LEU 67 - HA ALA 93 16.38 +/- 1.59 0.193% * 0.1022% (0.36 1.0 0.02 0.02) = 0.000% HG13 ILE 100 - HA ALA 93 21.40 +/- 2.54 0.095% * 0.1110% (0.39 1.0 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 1258 (1.43, 4.38, 52.52 ppm): 14 chemical-shift based assignments, quality = 0.122, support = 2.0, residual support = 7.82: * O QB ALA 37 - HA ALA 37 2.13 +/- 0.02 85.709% * 81.5785% (0.12 10.0 2.00 7.82) = 98.910% kept QG2 THR 38 - HA ALA 37 5.79 +/- 0.32 4.420% * 17.2825% (0.21 1.0 2.40 7.81) = 1.081% kept QB ALA 93 - HA ALA 37 12.83 +/- 4.84 7.160% * 0.0492% (0.07 1.0 0.02 0.02) = 0.005% QB ALA 91 - HA ALA 37 14.13 +/- 4.35 1.017% * 0.1428% (0.21 1.0 0.02 0.02) = 0.002% HG LEU 90 - HA ALA 37 17.32 +/- 5.61 0.451% * 0.1046% (0.16 1.0 0.02 0.02) = 0.001% HD3 LYS+ 44 - HA ALA 37 14.32 +/- 1.29 0.308% * 0.1363% (0.20 1.0 0.02 0.02) = 0.001% HG3 LYS+ 113 - HA ALA 37 27.43 +/- 8.79 0.139% * 0.1330% (0.20 1.0 0.02 0.02) = 0.000% HD3 LYS+ 113 - HA ALA 37 27.66 +/- 8.46 0.106% * 0.1412% (0.21 1.0 0.02 0.02) = 0.000% HG LEU 67 - HA ALA 37 14.69 +/- 1.04 0.276% * 0.0541% (0.08 1.0 0.02 0.02) = 0.000% HG3 LYS+ 55 - HA ALA 37 23.69 +/- 3.46 0.105% * 0.1391% (0.21 1.0 0.02 0.02) = 0.000% HG3 ARG+ 22 - HA ALA 37 22.72 +/- 1.52 0.074% * 0.1391% (0.21 1.0 0.02 0.02) = 0.000% HG13 ILE 100 - HA ALA 37 22.20 +/- 2.50 0.086% * 0.0492% (0.07 1.0 0.02 0.02) = 0.000% HG2 PRO 59 - HA ALA 37 22.72 +/- 2.24 0.078% * 0.0252% (0.04 1.0 0.02 0.02) = 0.000% HG3 LYS+ 60 - HA ALA 37 22.89 +/- 1.18 0.071% * 0.0252% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 1259 (1.11, 4.38, 52.53 ppm): 5 chemical-shift based assignments, quality = 0.205, support = 0.02, residual support = 0.02: QG2 THR 79 - HA ALA 37 5.44 +/- 0.83 74.939% * 37.2870% (0.22 0.02 0.02) = 90.682% kept QG2 THR 95 - HA ALA 37 10.75 +/- 1.67 16.103% * 7.9936% (0.05 0.02 0.02) = 4.177% kept QG2 THR 61 - HA ALA 37 17.63 +/- 2.07 2.911% * 30.8691% (0.18 0.02 0.02) = 2.916% kept HG3 LYS+ 32 - HA ALA 37 15.58 +/- 1.23 3.989% * 10.0720% (0.06 0.02 0.02) = 1.304% kept HD3 LYS+ 111 - HA ALA 37 27.95 +/- 7.16 2.058% * 13.7782% (0.08 0.02 0.02) = 0.920% kept Distance limit 3.77 A violated in 11 structures by 1.63 A, kept. Not enough support, support cutoff is 0.27 Peak unassigned. Peak 1261 (6.74, 0.55, 10.88 ppm): 2 chemical-shift based assignments, quality = 0.795, support = 1.55, residual support = 9.24: * T HZ3 TRP 51 - QD1 ILE 101 3.55 +/- 0.69 95.891% * 99.8524% (0.80 10.00 1.55 9.24) = 99.994% kept QE TYR 83 - QD1 ILE 101 11.27 +/- 1.16 4.109% * 0.1476% (0.91 1.00 0.02 0.02) = 0.006% Distance limit 4.01 A violated in 0 structures by 0.09 A, kept. Peak 1262 (4.94, 0.55, 10.95 ppm): 3 chemical-shift based assignments, quality = 0.888, support = 6.11, residual support = 173.5: * HA ILE 101 - QD1 ILE 101 2.25 +/- 0.62 80.949% * 93.8730% (0.89 6.18 175.97) = 98.620% kept HA HIS+ 98 - QD1 ILE 101 5.23 +/- 1.30 18.299% * 5.7988% (0.63 0.55 0.02) = 1.377% kept HA ALA 33 - QD1 ILE 101 14.43 +/- 1.64 0.752% * 0.3281% (0.96 0.02 0.02) = 0.003% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 1268 (4.21, 0.55, 10.94 ppm): 9 chemical-shift based assignments, quality = 0.588, support = 0.02, residual support = 0.02: T HB3 SER 49 - QD1 ILE 101 12.24 +/- 1.10 9.085% * 63.0248% (0.63 10.00 0.02 0.02) = 62.407% kept HA GLU- 109 - QD1 ILE 101 10.40 +/- 2.84 16.762% * 5.9091% (0.59 1.00 0.02 0.02) = 10.795% kept HA GLU- 12 - QD1 ILE 101 15.93 +/- 2.29 5.453% * 8.7374% (0.87 1.00 0.02 0.02) = 5.193% kept HA SER 49 - QD1 ILE 101 11.74 +/- 1.39 11.660% * 4.0053% (0.40 1.00 0.02 0.02) = 5.090% kept HA ASP- 82 - QD1 ILE 101 16.12 +/- 1.83 4.466% * 9.2160% (0.92 1.00 0.02 0.02) = 4.486% kept HA LYS+ 108 - QD1 ILE 101 10.25 +/- 3.03 18.012% * 1.9280% (0.19 1.00 0.02 0.02) = 3.785% kept HA GLU- 54 - QD1 ILE 101 10.41 +/- 2.00 17.561% * 1.9280% (0.19 1.00 0.02 0.02) = 3.690% kept HA ALA 42 - QD1 ILE 101 13.81 +/- 0.74 6.452% * 3.3233% (0.33 1.00 0.02 0.02) = 2.337% kept HA GLU- 10 - QD1 ILE 101 15.09 +/- 4.16 10.550% * 1.9280% (0.19 1.00 0.02 0.02) = 2.217% kept Reference assignment not found: HA VAL 65 - QD1 ILE 101 Distance limit 3.69 A violated in 19 structures by 3.45 A, eliminated. Peak unassigned. Peak 1271 (2.07, 0.55, 10.97 ppm): 12 chemical-shift based assignments, quality = 0.965, support = 6.35, residual support = 175.2: * O HB ILE 101 - QD1 ILE 101 3.02 +/- 0.28 69.089% * 95.4109% (0.97 10.0 6.38 175.97) = 99.573% kept HG2 PRO 112 - QD1 ILE 101 9.34 +/- 4.24 6.669% * 4.0304% (0.73 1.0 1.11 0.02) = 0.406% kept HG2 GLN 16 - QD1 ILE 101 12.47 +/- 2.45 5.524% * 0.0707% (0.72 1.0 0.02 0.02) = 0.006% HB2 LYS+ 110 - QD1 ILE 101 11.10 +/- 4.09 7.231% * 0.0400% (0.41 1.0 0.02 0.02) = 0.004% HD3 LYS+ 110 - QD1 ILE 101 12.08 +/- 4.11 5.032% * 0.0474% (0.48 1.0 0.02 0.02) = 0.004% HB VAL 62 - QD1 ILE 101 10.87 +/- 2.45 2.391% * 0.0973% (0.99 1.0 0.02 0.02) = 0.004% HB3 LYS+ 120 - QD1 ILE 101 18.81 +/- 5.43 0.806% * 0.0844% (0.86 1.0 0.02 0.02) = 0.001% HB3 GLU- 75 - QD1 ILE 101 14.56 +/- 1.43 0.752% * 0.0872% (0.88 1.0 0.02 0.02) = 0.001% HB2 GLU- 45 - QD1 ILE 101 13.37 +/- 1.06 0.898% * 0.0436% (0.44 1.0 0.02 0.02) = 0.001% HG3 PRO 86 - QD1 ILE 101 15.82 +/- 2.11 0.620% * 0.0332% (0.34 1.0 0.02 0.02) = 0.000% HB VAL 125 - QD1 ILE 101 20.52 +/- 6.52 0.501% * 0.0332% (0.34 1.0 0.02 0.02) = 0.000% HB2 MET 118 - QD1 ILE 101 17.82 +/- 3.52 0.488% * 0.0217% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 1272 (1.63, 0.55, 10.95 ppm): 11 chemical-shift based assignments, quality = 0.925, support = 5.31, residual support = 175.9: * O T HG12 ILE 101 - QD1 ILE 101 2.15 +/- 0.01 59.208% * 99.1820% (0.93 10.0 10.00 5.32 175.97) = 99.941% kept HG LEU 23 - QD1 ILE 101 4.55 +/- 1.08 15.011% * 0.1028% (0.96 1.0 1.00 0.02 0.13) = 0.026% HG2 ARG+ 22 - QD1 ILE 101 4.54 +/- 1.36 18.459% * 0.0720% (0.67 1.0 1.00 0.02 11.27) = 0.023% HB VAL 122 - QD1 ILE 101 16.51 +/- 5.52 2.275% * 0.0968% (0.90 1.0 1.00 0.02 0.02) = 0.004% HB ILE 68 - QD1 ILE 101 7.56 +/- 1.33 2.034% * 0.0968% (0.90 1.0 1.00 0.02 0.02) = 0.003% HG LEU 43 - QD1 ILE 101 10.91 +/- 1.13 0.497% * 0.0968% (0.90 1.0 1.00 0.02 0.02) = 0.001% T HG3 ARG+ 84 - QD1 ILE 101 15.22 +/- 1.82 0.199% * 0.2075% (0.19 1.0 10.00 0.02 0.02) = 0.001% HG2 LYS+ 110 - QD1 ILE 101 12.10 +/- 3.58 0.850% * 0.0358% (0.33 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 52 - QD1 ILE 101 9.56 +/- 1.76 0.918% * 0.0233% (0.22 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 78 - QD1 ILE 101 16.48 +/- 1.32 0.138% * 0.0720% (0.67 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 32 - QD1 ILE 101 12.74 +/- 1.98 0.410% * 0.0142% (0.13 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 1273 (1.27, 0.55, 10.96 ppm): 5 chemical-shift based assignments, quality = 0.75, support = 5.39, residual support = 176.0: * O T HG13 ILE 101 - QD1 ILE 101 2.15 +/- 0.01 94.638% * 99.5951% (0.75 10.0 10.00 5.39 175.97) = 99.996% kept HB2 LYS+ 55 - QD1 ILE 101 8.64 +/- 2.73 3.578% * 0.0402% (0.30 1.0 1.00 0.02 0.02) = 0.002% HB3 LEU 74 - QD1 ILE 101 10.57 +/- 1.58 1.000% * 0.1258% (0.95 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 32 - QD1 ILE 101 12.49 +/- 1.60 0.595% * 0.1300% (0.98 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 81 - QD1 ILE 101 17.70 +/- 1.70 0.189% * 0.1089% (0.82 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 1274 (1.00, 0.55, 10.95 ppm): 1 chemical-shift based assignment, quality = 0.975, support = 1.07, residual support = 2.21: T QG1 VAL 99 - QD1 ILE 101 2.95 +/- 0.66 100.000% *100.0000% (0.97 10.00 1.07 2.21) = 100.000% kept Distance limit 3.13 A violated in 0 structures by 0.16 A, kept. Peak 1275 (0.72, 0.55, 10.95 ppm): 10 chemical-shift based assignments, quality = 0.734, support = 6.12, residual support = 155.8: * QG2 ILE 101 - QD1 ILE 101 2.38 +/- 0.51 52.337% * 67.4739% (0.75 6.73 175.97) = 88.221% kept QG2 VAL 65 - QD1 ILE 101 5.24 +/- 2.55 23.113% * 14.4210% (0.72 1.50 4.44) = 8.327% kept QG1 VAL 65 - QD1 ILE 101 6.30 +/- 2.43 12.311% * 10.1657% (0.41 1.87 4.44) = 3.126% kept HG3 LYS+ 66 - QD1 ILE 101 8.93 +/- 1.89 1.615% * 6.7588% (0.44 1.14 7.91) = 0.273% kept QD1 ILE 68 - QD1 ILE 101 5.63 +/- 1.02 5.368% * 0.2120% (0.79 0.02 0.02) = 0.028% QG2 ILE 48 - QD1 ILE 101 9.14 +/- 1.47 1.387% * 0.2056% (0.77 0.02 0.02) = 0.007% QG2 THR 96 - QD1 ILE 101 8.39 +/- 1.67 1.698% * 0.1606% (0.60 0.02 0.02) = 0.007% HG LEU 74 - QD1 ILE 101 10.14 +/- 1.31 0.762% * 0.2625% (0.98 0.02 0.02) = 0.005% QG1 VAL 40 - QD1 ILE 101 10.29 +/- 1.01 0.705% * 0.2212% (0.83 0.02 0.02) = 0.004% HG3 LYS+ 44 - QD1 ILE 101 10.53 +/- 1.36 0.704% * 0.1187% (0.44 0.02 0.02) = 0.002% Distance limit 2.70 A violated in 0 structures by 0.01 A, kept. Peak 1276 (0.55, 0.55, 10.95 ppm): 1 diagonal assignment: * QD1 ILE 101 - QD1 ILE 101 (0.96) kept Peak 1280 (0.93, 0.92, 10.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1281 (5.06, 3.93, 51.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1282 (5.04, 3.84, 51.32 ppm): 2 chemical-shift based assignments, quality = 0.365, support = 0.02, residual support = 0.02: HA PHE 34 - HD3 PRO 86 12.78 +/- 3.69 63.828% * 68.3907% (0.41 0.02 0.02) = 79.244% kept HA PHE 34 - HD3 PRO 116 22.31 +/- 9.12 36.172% * 31.6093% (0.19 0.02 0.02) = 20.756% kept Distance limit 3.84 A violated in 19 structures by 8.11 A, eliminated. Peak unassigned. Peak 1283 (4.85, 3.88, 51.10 ppm): 9 chemical-shift based assignments, quality = 0.898, support = 5.02, residual support = 15.8: * O HA ASP- 115 - HD2 PRO 116 2.85 +/- 0.07 79.420% * 97.6956% (0.90 10.0 5.03 15.84) = 99.821% kept HA THR 96 - HD2 PRO 86 7.91 +/- 2.06 7.022% * 1.9246% (0.71 1.0 0.50 0.02) = 0.174% kept HA ILE 19 - HD2 PRO 86 7.64 +/- 1.78 7.702% * 0.0137% (0.13 1.0 0.02 0.02) = 0.001% HA ASP- 115 - HD2 PRO 86 24.32 +/-10.92 1.119% * 0.0739% (0.68 1.0 0.02 0.02) = 0.001% HA THR 96 - HD2 PRO 116 21.54 +/- 7.24 0.673% * 0.1024% (0.94 1.0 0.02 0.02) = 0.001% HA ASP- 115 - HD3 PRO 35 24.06 +/- 8.59 0.707% * 0.0769% (0.71 1.0 0.02 0.02) = 0.001% HA THR 96 - HD3 PRO 35 14.62 +/- 1.25 0.635% * 0.0806% (0.74 1.0 0.02 0.02) = 0.001% HA ILE 19 - HD3 PRO 35 9.75 +/- 0.75 2.115% * 0.0142% (0.13 1.0 0.02 0.02) = 0.000% HA ILE 19 - HD2 PRO 116 21.07 +/- 7.63 0.608% * 0.0181% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 1285 (3.86, 3.88, 51.10 ppm): 3 diagonal assignments: * HD2 PRO 116 - HD2 PRO 116 (0.36) kept HD3 PRO 35 - HD3 PRO 35 (0.34) kept HD2 PRO 86 - HD2 PRO 86 (0.23) kept Peak 1286 (2.04, 3.88, 51.12 ppm): 42 chemical-shift based assignments, quality = 0.559, support = 4.24, residual support = 27.7: O T HG3 PRO 86 - HD2 PRO 86 2.82 +/- 0.22 29.742% * 59.6433% (0.66 10.0 10.00 3.97 30.28) = 67.502% kept * O T HG2 PRO 116 - HD2 PRO 116 2.91 +/- 0.00 26.707% * 31.7104% (0.35 10.0 10.00 4.84 22.41) = 32.227% kept T HG2 PRO 112 - HD2 PRO 116 9.13 +/- 2.35 4.277% * 0.5510% (0.61 1.0 10.00 0.02 0.02) = 0.090% T HG3 PRO 112 - HD2 PRO 116 9.38 +/- 2.54 5.274% * 0.1480% (0.16 1.0 10.00 0.02 0.02) = 0.030% T HG2 PRO 116 - HD3 PRO 35 22.41 +/- 9.47 2.159% * 0.2734% (0.30 1.0 10.00 0.02 0.02) = 0.022% T HB2 GLU- 45 - HD3 PRO 35 10.55 +/- 1.96 1.053% * 0.5290% (0.59 1.0 10.00 0.02 0.02) = 0.021% T HG3 PRO 86 - HD3 PRO 35 14.88 +/- 4.00 0.847% * 0.6085% (0.67 1.0 10.00 0.02 0.02) = 0.020% T HG3 PRO 86 - HD2 PRO 116 24.54 +/-11.21 0.462% * 0.7057% (0.78 1.0 10.00 0.02 0.02) = 0.012% T HG2 PRO 112 - HD3 PRO 35 21.85 +/- 7.45 0.588% * 0.4751% (0.53 1.0 10.00 0.02 0.02) = 0.011% T HB3 GLU- 54 - HD2 PRO 116 17.16 +/- 7.15 0.370% * 0.6766% (0.75 1.0 10.00 0.02 0.02) = 0.010% T HB3 GLU- 54 - HD3 PRO 35 20.37 +/- 3.24 0.330% * 0.5833% (0.65 1.0 10.00 0.02 0.02) = 0.007% HB2 GLU- 18 - HD2 PRO 86 8.05 +/- 3.76 12.933% * 0.0141% (0.16 1.0 1.00 0.02 0.02) = 0.007% T HG2 PRO 116 - HD2 PRO 86 23.61 +/-11.01 0.611% * 0.2680% (0.30 1.0 10.00 0.02 0.02) = 0.006% HB3 PRO 31 - HD2 PRO 86 12.19 +/- 5.08 3.209% * 0.0433% (0.48 1.0 1.00 0.02 0.02) = 0.005% T HB2 GLU- 45 - HD2 PRO 116 20.80 +/- 6.66 0.189% * 0.6135% (0.68 1.0 10.00 0.02 0.02) = 0.004% T HG3 PRO 112 - HD3 PRO 35 22.49 +/- 7.62 0.611% * 0.1276% (0.14 1.0 10.00 0.02 0.02) = 0.003% T HB3 GLU- 75 - HD2 PRO 86 17.53 +/- 2.15 0.155% * 0.4293% (0.48 1.0 10.00 0.02 0.02) = 0.003% T HB3 GLU- 75 - HD3 PRO 35 17.42 +/- 1.95 0.148% * 0.4380% (0.49 1.0 10.00 0.02 0.02) = 0.002% HB3 GLU- 107 - HD2 PRO 116 16.26 +/- 4.25 1.796% * 0.0347% (0.38 1.0 1.00 0.02 0.02) = 0.002% T HG2 PRO 112 - HD2 PRO 86 22.68 +/- 6.85 0.112% * 0.4657% (0.52 1.0 10.00 0.02 0.02) = 0.002% HB2 GLU- 18 - HD3 PRO 35 7.79 +/- 1.95 3.246% * 0.0144% (0.16 1.0 1.00 0.02 0.02) = 0.002% HB3 LYS+ 110 - HD2 PRO 116 12.44 +/- 2.10 0.495% * 0.0843% (0.93 1.0 1.00 0.02 0.02) = 0.002% HG3 GLU- 64 - HD2 PRO 116 18.16 +/- 7.66 0.469% * 0.0706% (0.78 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 64 - HD2 PRO 116 17.61 +/- 7.21 0.531% * 0.0580% (0.64 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 10 - HD2 PRO 86 14.45 +/- 5.20 0.610% * 0.0490% (0.54 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 110 - HD3 PRO 35 24.06 +/- 6.81 0.378% * 0.0727% (0.81 1.0 1.00 0.02 0.02) = 0.001% T HB3 GLU- 75 - HD2 PRO 116 27.29 +/- 5.65 0.047% * 0.5080% (0.56 1.0 10.00 0.02 0.02) = 0.001% HB3 LYS+ 110 - HD2 PRO 86 23.73 +/- 7.39 0.292% * 0.0712% (0.79 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 10 - HD2 PRO 116 24.00 +/- 9.89 0.324% * 0.0580% (0.64 1.0 1.00 0.02 0.02) = 0.001% T HG3 PRO 112 - HD2 PRO 86 23.10 +/- 6.72 0.106% * 0.1251% (0.14 1.0 10.00 0.02 0.02) = 0.001% HB3 GLU- 10 - HD3 PRO 35 17.65 +/- 3.56 0.257% * 0.0500% (0.55 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HD3 PRO 35 13.71 +/- 0.70 0.263% * 0.0442% (0.49 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HD2 PRO 116 21.74 +/- 7.98 0.212% * 0.0512% (0.57 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 107 - HD2 PRO 86 22.57 +/- 7.14 0.335% * 0.0294% (0.33 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 64 - HD3 PRO 35 19.52 +/- 3.08 0.144% * 0.0608% (0.67 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 64 - HD3 PRO 35 19.39 +/- 2.67 0.125% * 0.0500% (0.55 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 45 - HD2 PRO 86 20.86 +/- 2.64 0.111% * 0.0519% (0.57 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 54 - HD2 PRO 86 22.74 +/- 3.16 0.074% * 0.0572% (0.63 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 18 - HD2 PRO 116 22.47 +/- 8.89 0.227% * 0.0167% (0.19 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 64 - HD2 PRO 86 25.02 +/- 2.74 0.055% * 0.0596% (0.66 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 64 - HD2 PRO 86 24.13 +/- 2.41 0.055% * 0.0490% (0.54 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 107 - HD3 PRO 35 24.78 +/- 5.09 0.072% * 0.0299% (0.33 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 1287 (4.85, 3.83, 51.08 ppm): 9 chemical-shift based assignments, quality = 0.893, support = 3.22, residual support = 15.8: * O HA ASP- 115 - HD3 PRO 116 2.54 +/- 0.06 84.821% * 97.9860% (0.89 10.0 3.23 15.84) = 99.884% kept HA THR 96 - HD3 PRO 86 8.21 +/- 2.16 5.388% * 1.7458% (0.64 1.0 0.50 0.02) = 0.113% kept HA ASP- 115 - HD3 PRO 112 10.62 +/- 2.34 2.398% * 0.0304% (0.28 1.0 0.02 0.02) = 0.001% HA ILE 19 - HD3 PRO 86 7.92 +/- 1.74 4.784% * 0.0124% (0.11 1.0 0.02 0.02) = 0.001% HA THR 96 - HD3 PRO 116 21.47 +/- 7.37 0.528% * 0.1027% (0.94 1.0 0.02 0.02) = 0.001% HA ASP- 115 - HD3 PRO 86 24.56 +/-10.94 0.639% * 0.0671% (0.61 1.0 0.02 0.02) = 0.001% HA THR 96 - HD3 PRO 112 18.66 +/- 4.92 0.452% * 0.0318% (0.29 1.0 0.02 0.02) = 0.000% HA ILE 19 - HD3 PRO 116 20.98 +/- 7.61 0.413% * 0.0181% (0.17 1.0 0.02 0.02) = 0.000% HA ILE 19 - HD3 PRO 112 18.92 +/- 5.62 0.578% * 0.0056% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 1288 (4.60, 3.80, 50.88 ppm): 9 chemical-shift based assignments, quality = 0.765, support = 0.02, residual support = 0.02: HA ASP- 25 - HD3 PRO 112 14.14 +/- 5.26 28.028% * 39.3602% (0.97 0.02 0.02) = 66.295% kept HA ASP- 25 - HD3 PRO 116 19.23 +/- 5.85 12.850% * 16.0746% (0.40 0.02 0.02) = 12.413% kept HA LYS+ 72 - HD3 PRO 112 22.09 +/- 5.37 9.467% * 20.8932% (0.52 0.02 0.02) = 11.886% kept HA LYS+ 72 - HD3 PRO 116 25.89 +/- 5.22 5.664% * 8.5327% (0.21 0.02 0.02) = 2.904% kept HA ASP- 25 - HD3 PRO 86 21.05 +/- 3.26 8.289% * 4.5401% (0.11 0.02 0.02) = 2.262% kept HA LYS+ 72 - HD3 PRO 86 19.52 +/- 2.62 11.884% * 2.4100% (0.06 0.02 0.02) = 1.721% kept HA LYS+ 78 - HD3 PRO 112 27.75 +/- 4.56 3.900% * 5.3744% (0.13 0.02 0.02) = 1.259% kept HA LYS+ 78 - HD3 PRO 116 29.21 +/- 6.98 5.479% * 2.1949% (0.05 0.02 0.02) = 0.723% kept HA LYS+ 78 - HD3 PRO 86 16.98 +/- 1.02 14.439% * 0.6199% (0.02 0.02 0.02) = 0.538% kept Distance limit 3.13 A violated in 20 structures by 8.26 A, eliminated. Peak unassigned. Peak 1296 (3.82, 3.81, 50.96 ppm): 3 diagonal assignments: * HD3 PRO 116 - HD3 PRO 116 (0.79) kept HD3 PRO 112 - HD3 PRO 112 (0.45) kept HD3 PRO 86 - HD3 PRO 86 (0.31) kept Peak 1297 (3.80, 3.62, 50.82 ppm): 5 chemical-shift based assignments, quality = 0.935, support = 3.87, residual support = 46.8: * O HD3 PRO 112 - HD2 PRO 112 1.75 +/- 0.00 97.100% * 99.8054% (0.94 10.0 3.87 46.76) = 99.999% kept HD3 PRO 116 - HD2 PRO 112 10.17 +/- 2.77 2.597% * 0.0388% (0.36 1.0 0.02 0.02) = 0.001% HD3 PRO 86 - HD2 PRO 112 23.46 +/- 7.47 0.112% * 0.0464% (0.43 1.0 0.02 0.02) = 0.000% HB3 SER 41 - HD2 PRO 112 24.55 +/- 4.23 0.044% * 0.0864% (0.81 1.0 0.02 0.02) = 0.000% HA2 GLY 92 - HD2 PRO 112 25.19 +/- 8.52 0.147% * 0.0230% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1300 (3.63, 3.80, 50.86 ppm): 3 chemical-shift based assignments, quality = 0.843, support = 3.87, residual support = 46.8: * O T HD2 PRO 112 - HD3 PRO 112 1.75 +/- 0.00 97.286% * 99.5859% (0.84 10.0 10.00 3.87 46.76) = 99.991% kept T HD2 PRO 112 - HD3 PRO 116 10.17 +/- 2.77 2.602% * 0.3285% (0.28 1.0 10.00 0.02 0.02) = 0.009% T HD2 PRO 112 - HD3 PRO 86 23.46 +/- 7.47 0.112% * 0.0856% (0.07 1.0 10.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1301 (3.63, 3.62, 50.84 ppm): 1 diagonal assignment: * HD2 PRO 112 - HD2 PRO 112 (0.96) kept Peak 1306 (3.47, 3.46, 50.89 ppm): 1 diagonal assignment: * HD3 PRO 31 - HD3 PRO 31 (0.92) kept Peak 1310 (2.31, 3.88, 51.09 ppm): 18 chemical-shift based assignments, quality = 0.701, support = 4.4, residual support = 25.0: * O T HB3 PRO 116 - HD2 PRO 116 3.62 +/- 0.21 41.717% * 56.8055% (0.78 10.0 10.00 4.58 22.41) = 65.534% kept O T HB3 PRO 86 - HD2 PRO 86 4.01 +/- 0.19 31.198% * 39.6020% (0.55 10.0 10.00 4.08 30.28) = 34.167% kept T HG2 PRO 112 - HD2 PRO 116 9.13 +/- 2.35 9.913% * 0.6404% (0.88 1.0 10.00 0.02 0.02) = 0.176% kept T HB3 PRO 86 - HD2 PRO 116 24.20 +/-10.67 2.448% * 0.5422% (0.75 1.0 10.00 0.02 0.02) = 0.037% T HB3 PRO 116 - HD3 PRO 35 23.28 +/- 9.77 2.016% * 0.4067% (0.56 1.0 10.00 0.02 0.02) = 0.023% T HG2 PRO 112 - HD3 PRO 35 21.85 +/- 7.45 1.569% * 0.4586% (0.63 1.0 10.00 0.02 0.02) = 0.020% T HB3 PRO 116 - HD2 PRO 86 24.80 +/-11.24 1.644% * 0.4149% (0.57 1.0 10.00 0.02 0.02) = 0.019% T HB3 PRO 86 - HD3 PRO 35 14.80 +/- 4.00 1.350% * 0.3882% (0.54 1.0 10.00 0.02 0.02) = 0.014% T HG2 PRO 112 - HD2 PRO 86 22.68 +/- 6.85 0.338% * 0.4678% (0.65 1.0 10.00 0.02 0.02) = 0.004% HG2 GLU- 64 - HD2 PRO 116 17.98 +/- 7.94 1.395% * 0.0615% (0.85 1.0 1.00 0.02 0.02) = 0.002% HB2 TYR 83 - HD2 PRO 86 9.15 +/- 0.67 2.727% * 0.0252% (0.35 1.0 1.00 0.02 0.02) = 0.002% HB2 TYR 83 - HD3 PRO 35 13.44 +/- 1.83 0.969% * 0.0247% (0.34 1.0 1.00 0.02 0.02) = 0.001% HG2 GLU- 64 - HD3 PRO 35 19.76 +/- 3.51 0.448% * 0.0441% (0.61 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 44 - HD3 PRO 35 12.80 +/- 1.49 1.129% * 0.0113% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB2 TYR 83 - HD2 PRO 116 24.38 +/- 7.87 0.344% * 0.0345% (0.48 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HD2 PRO 86 25.01 +/- 2.95 0.158% * 0.0449% (0.62 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HD2 PRO 116 21.13 +/- 5.81 0.333% * 0.0158% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HD2 PRO 86 19.52 +/- 1.84 0.304% * 0.0115% (0.16 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 1311 (2.30, 3.82, 51.00 ppm): 21 chemical-shift based assignments, quality = 0.644, support = 4.79, residual support = 39.3: * O HG2 PRO 112 - HD3 PRO 112 2.54 +/- 0.30 44.290% * 32.1472% (0.60 10.0 1.00 4.90 46.76) = 63.837% kept O HB3 PRO 116 - HD3 PRO 116 4.01 +/- 0.07 11.605% * 49.7641% (0.93 10.0 1.00 4.81 22.41) = 25.893% kept O HB3 PRO 86 - HD3 PRO 86 3.93 +/- 0.11 12.646% * 11.7166% (0.22 10.0 1.00 4.01 30.28) = 6.643% kept O HB3 PRO 112 - HD3 PRO 112 3.85 +/- 0.28 14.152% * 5.3884% (0.10 10.0 1.00 4.31 46.76) = 3.419% kept T HG2 PRO 112 - HD3 PRO 116 9.83 +/- 2.95 9.602% * 0.4654% (0.87 1.0 10.00 0.02 0.02) = 0.200% kept T HG2 PRO 112 - HD3 PRO 86 22.87 +/- 7.09 0.136% * 0.2207% (0.41 1.0 10.00 0.02 0.02) = 0.001% HB3 PRO 116 - HD3 PRO 112 11.94 +/- 2.79 0.832% * 0.0344% (0.64 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 86 - HD3 PRO 116 23.84 +/-10.88 1.081% * 0.0247% (0.46 1.0 1.00 0.02 0.02) = 0.001% HG2 GLU- 64 - HD3 PRO 116 18.31 +/- 7.80 0.429% * 0.0507% (0.95 1.0 1.00 0.02 0.02) = 0.001% HG2 GLU- 64 - HD3 PRO 112 16.25 +/- 6.77 0.621% * 0.0350% (0.65 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 112 - HD3 PRO 116 9.62 +/- 2.32 2.140% * 0.0078% (0.15 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 116 - HD3 PRO 86 25.01 +/-11.27 0.602% * 0.0236% (0.44 1.0 1.00 0.02 0.02) = 0.001% HB2 TYR 83 - HD3 PRO 86 9.69 +/- 0.77 0.882% * 0.0060% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HD3 PRO 116 21.25 +/- 5.64 0.138% * 0.0228% (0.43 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HD3 PRO 112 19.35 +/- 4.32 0.139% * 0.0157% (0.29 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 86 - HD3 PRO 112 23.73 +/- 6.60 0.125% * 0.0171% (0.32 1.0 1.00 0.02 0.02) = 0.000% HB2 TYR 83 - HD3 PRO 116 24.28 +/- 8.02 0.135% * 0.0127% (0.24 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HD3 PRO 86 25.36 +/- 3.04 0.067% * 0.0240% (0.45 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HD3 PRO 86 20.01 +/- 1.94 0.129% * 0.0108% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB2 TYR 83 - HD3 PRO 112 22.01 +/- 5.21 0.106% * 0.0087% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 112 - HD3 PRO 86 23.36 +/- 7.34 0.142% * 0.0037% (0.07 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 1312 (2.02, 3.81, 50.97 ppm): 45 chemical-shift based assignments, quality = 0.694, support = 4.23, residual support = 34.9: O T HG2 PRO 116 - HD3 PRO 116 2.30 +/- 0.00 21.146% * 39.5988% (0.84 10.0 10.00 4.69 22.41) = 46.370% kept O HG3 PRO 112 - HD3 PRO 112 2.66 +/- 0.29 15.294% * 33.2311% (0.70 10.0 1.00 3.00 46.76) = 28.146% kept * O HG2 PRO 112 - HD3 PRO 112 2.54 +/- 0.30 17.970% * 22.6525% (0.48 10.0 1.00 4.90 46.76) = 22.542% kept O T HG3 PRO 86 - HD3 PRO 86 2.39 +/- 0.22 19.514% * 2.5991% (0.05 10.0 10.00 3.82 30.28) = 2.809% kept T HG3 PRO 112 - HD3 PRO 116 10.13 +/- 3.09 2.927% * 0.3443% (0.73 1.0 10.00 0.02 0.02) = 0.056% T HG2 PRO 112 - HD3 PRO 116 9.83 +/- 2.95 3.998% * 0.2347% (0.50 1.0 10.00 0.02 0.02) = 0.052% HB2 GLU- 18 - HD3 PRO 86 8.19 +/- 3.45 5.623% * 0.0151% (0.32 1.0 1.00 0.02 0.02) = 0.005% HB3 LYS+ 110 - HD3 PRO 112 5.59 +/- 1.59 3.794% * 0.0172% (0.36 1.0 1.00 0.02 0.26) = 0.004% HB3 MET 118 - HD3 PRO 116 6.81 +/- 1.13 1.040% * 0.0318% (0.67 1.0 1.00 0.02 0.02) = 0.002% T HG2 PRO 116 - HD3 PRO 86 23.88 +/-11.02 0.183% * 0.1681% (0.35 1.0 10.00 0.02 0.02) = 0.002% HG2 PRO 116 - HD3 PRO 112 11.44 +/- 2.91 0.669% * 0.0382% (0.81 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 107 - HD3 PRO 116 16.53 +/- 4.73 0.560% * 0.0397% (0.84 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 31 - HD3 PRO 86 11.85 +/- 5.12 1.350% * 0.0159% (0.34 1.0 1.00 0.02 0.02) = 0.001% HB2 HIS+ 14 - HD3 PRO 112 20.67 +/- 7.64 0.613% * 0.0307% (0.65 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 10 - HD3 PRO 112 20.88 +/- 9.20 0.531% * 0.0344% (0.73 1.0 1.00 0.02 0.02) = 0.001% HB2 HIS+ 14 - HD3 PRO 116 21.74 +/- 8.91 0.542% * 0.0318% (0.67 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 107 - HD3 PRO 112 10.40 +/- 2.47 0.389% * 0.0383% (0.81 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 31 - HD3 PRO 112 18.80 +/- 6.97 0.409% * 0.0362% (0.76 1.0 1.00 0.02 0.02) = 0.001% T HG3 PRO 86 - HD3 PRO 116 24.22 +/-11.44 0.212% * 0.0612% (0.13 1.0 10.00 0.02 0.02) = 0.001% HB3 GLU- 64 - HD3 PRO 112 15.29 +/- 6.47 0.235% * 0.0344% (0.73 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 54 - HD3 PRO 112 14.37 +/- 5.66 0.234% * 0.0307% (0.65 1.0 1.00 0.02 0.02) = 0.000% T HG3 PRO 112 - HD3 PRO 86 23.28 +/- 6.95 0.045% * 0.1461% (0.31 1.0 10.00 0.02 0.02) = 0.000% HB3 GLU- 54 - HD3 PRO 116 17.31 +/- 7.64 0.202% * 0.0318% (0.67 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 10 - HD3 PRO 116 24.01 +/- 9.88 0.175% * 0.0356% (0.75 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 64 - HD3 PRO 116 17.95 +/- 7.08 0.174% * 0.0356% (0.75 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 64 - HD3 PRO 112 16.60 +/- 6.35 0.178% * 0.0293% (0.62 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 18 - HD3 PRO 112 21.14 +/- 7.15 0.147% * 0.0344% (0.73 1.0 1.00 0.02 0.02) = 0.000% T HG2 PRO 112 - HD3 PRO 86 22.87 +/- 7.09 0.046% * 0.0996% (0.21 1.0 10.00 0.02 0.02) = 0.000% HB3 MET 118 - HD3 PRO 112 15.39 +/- 3.47 0.148% * 0.0307% (0.65 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 64 - HD3 PRO 116 18.49 +/- 7.52 0.148% * 0.0303% (0.64 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 10 - HD3 PRO 86 14.13 +/- 5.46 0.287% * 0.0151% (0.32 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 110 - HD3 PRO 116 13.10 +/- 2.39 0.197% * 0.0178% (0.38 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 107 - HD3 PRO 86 22.62 +/- 7.60 0.197% * 0.0168% (0.36 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 18 - HD3 PRO 116 22.31 +/- 8.81 0.086% * 0.0356% (0.75 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HD3 PRO 116 21.76 +/- 8.00 0.074% * 0.0375% (0.79 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 118 - HD3 PRO 86 25.53 +/-11.92 0.191% * 0.0135% (0.28 1.0 1.00 0.02 0.02) = 0.000% HB2 HIS+ 14 - HD3 PRO 86 16.10 +/- 4.34 0.127% * 0.0135% (0.28 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 110 - HD3 PRO 86 23.94 +/- 7.66 0.140% * 0.0076% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 54 - HD3 PRO 86 22.71 +/- 2.99 0.027% * 0.0135% (0.28 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HD3 PRO 86 18.19 +/- 2.16 0.050% * 0.0067% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 64 - HD3 PRO 86 24.49 +/- 2.58 0.021% * 0.0151% (0.32 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HD3 PRO 112 24.90 +/- 4.25 0.020% * 0.0153% (0.32 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HD3 PRO 116 27.31 +/- 5.65 0.018% * 0.0158% (0.33 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 64 - HD3 PRO 86 25.37 +/- 2.93 0.021% * 0.0129% (0.27 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 86 - HD3 PRO 112 23.84 +/- 7.08 0.045% * 0.0059% (0.12 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 1313 (1.99, 3.62, 50.80 ppm): 42 chemical-shift based assignments, quality = 0.487, support = 4.86, residual support = 46.9: * O T HG3 PRO 112 - HD2 PRO 112 2.53 +/- 0.28 21.726% * 48.8533% (0.54 10.0 10.00 4.90 46.76) = 53.890% kept O T HG2 PRO 112 - HD2 PRO 112 2.65 +/- 0.28 19.224% * 42.0231% (0.47 10.0 10.00 5.00 46.76) = 41.018% kept O HG3 PRO 104 - HD2 PRO 104 2.65 +/- 0.29 18.050% * 4.6553% (0.05 10.0 1.00 3.43 52.38) = 4.266% kept O HB3 PRO 31 - HD2 PRO 31 3.58 +/- 0.15 6.969% * 1.9991% (0.02 10.0 1.00 3.35 44.69) = 0.707% kept T HG2 PRO 112 - HD2 PRO 104 11.45 +/- 5.93 1.226% * 1.0864% (0.07 1.0 10.00 0.34 0.02) = 0.068% T HG2 PRO 116 - HD2 PRO 112 11.03 +/- 2.78 1.056% * 0.2747% (0.31 1.0 10.00 0.02 0.02) = 0.015% T HG3 PRO 104 - HD2 PRO 112 11.64 +/- 4.75 0.755% * 0.3023% (0.34 1.0 10.00 0.02 0.02) = 0.012% HB2 LYS+ 108 - HD2 PRO 112 8.72 +/- 2.45 1.397% * 0.0699% (0.78 1.0 1.00 0.02 0.02) = 0.005% T HG2 PRO 112 - HD2 PRO 31 17.00 +/- 6.54 1.148% * 0.0596% (0.07 1.0 10.00 0.02 0.02) = 0.003% HB2 LYS+ 108 - HD2 PRO 31 17.06 +/- 7.83 6.237% * 0.0099% (0.11 1.0 1.00 0.02 0.02) = 0.003% HB2 HIS+ 14 - HD2 PRO 112 21.16 +/- 7.98 0.876% * 0.0553% (0.62 1.0 1.00 0.02 0.02) = 0.002% HG3 PRO 112 - HD2 PRO 104 11.22 +/- 6.27 4.579% * 0.0075% (0.08 1.0 1.00 0.02 0.02) = 0.002% HB3 GLU- 56 - HD2 PRO 31 15.66 +/- 4.93 5.304% * 0.0056% (0.06 1.0 1.00 0.02 0.02) = 0.001% HB2 HIS+ 14 - HD2 PRO 31 9.09 +/- 3.15 2.514% * 0.0078% (0.09 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 56 - HD2 PRO 112 15.20 +/- 6.75 0.432% * 0.0392% (0.44 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 18 - HD2 PRO 112 21.46 +/- 7.85 0.371% * 0.0456% (0.51 1.0 1.00 0.02 0.02) = 0.001% HB3 MET 118 - HD2 PRO 112 14.82 +/- 3.62 0.258% * 0.0553% (0.62 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 107 - HD2 PRO 31 17.80 +/- 7.21 3.809% * 0.0035% (0.04 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 107 - HD2 PRO 112 10.64 +/- 2.56 0.424% * 0.0249% (0.28 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 31 - HD2 PRO 112 19.33 +/- 7.13 0.312% * 0.0141% (0.16 1.0 1.00 0.02 0.02) = 0.000% T HB3 GLU- 75 - HD2 PRO 112 25.33 +/- 4.27 0.023% * 0.1722% (0.19 1.0 10.00 0.02 0.02) = 0.000% HG3 PRO 112 - HD2 PRO 31 17.60 +/- 6.38 0.519% * 0.0069% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HD2 PRO 104 11.71 +/- 2.18 0.323% * 0.0108% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 86 - HD2 PRO 31 13.28 +/- 5.71 0.397% * 0.0078% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 18 - HD2 PRO 31 10.46 +/- 2.15 0.455% * 0.0065% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 86 - HD2 PRO 112 23.65 +/- 6.84 0.053% * 0.0553% (0.62 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 56 - HD2 PRO 104 16.07 +/- 4.32 0.246% * 0.0060% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HD2 PRO 112 21.60 +/- 4.91 0.059% * 0.0249% (0.28 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - HD2 PRO 104 17.60 +/- 5.22 0.333% * 0.0042% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 107 - HD2 PRO 104 10.98 +/- 1.54 0.287% * 0.0038% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 118 - HD2 PRO 31 22.41 +/- 7.55 0.090% * 0.0078% (0.09 1.0 1.00 0.02 0.02) = 0.000% T HB3 GLU- 75 - HD2 PRO 104 23.74 +/- 2.51 0.025% * 0.0265% (0.03 1.0 10.00 0.02 0.02) = 0.000% T HB3 GLU- 75 - HD2 PRO 31 23.69 +/- 2.52 0.028% * 0.0244% (0.03 1.0 10.00 0.02 0.02) = 0.000% HB3 MET 118 - HD2 PRO 104 21.74 +/- 5.85 0.074% * 0.0085% (0.09 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - HD2 PRO 31 20.40 +/- 7.77 0.101% * 0.0039% (0.04 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HD2 PRO 31 21.20 +/- 5.06 0.074% * 0.0043% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB2 HIS+ 14 - HD2 PRO 104 25.73 +/- 4.62 0.034% * 0.0085% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HD2 PRO 104 18.03 +/- 3.39 0.076% * 0.0038% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 86 - HD2 PRO 104 25.70 +/- 4.00 0.029% * 0.0085% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 18 - HD2 PRO 104 24.77 +/- 3.68 0.031% * 0.0070% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HD2 PRO 31 23.31 +/- 2.66 0.031% * 0.0035% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HD2 PRO 104 22.80 +/- 4.17 0.043% * 0.0022% (0.02 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 1314 (2.01, 2.01, 9.51 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1315 (1.96, 3.46, 50.97 ppm): 15 chemical-shift based assignments, quality = 0.797, support = 3.31, residual support = 44.7: * O T HG3 PRO 31 - HD3 PRO 31 2.75 +/- 0.23 61.342% * 98.9936% (0.80 10.0 10.00 3.31 44.69) = 99.958% kept HB VAL 13 - HD3 PRO 31 9.26 +/- 3.06 9.538% * 0.1185% (0.95 1.0 1.00 0.02 0.02) = 0.019% HB3 GLU- 56 - HD3 PRO 31 15.52 +/- 5.19 11.958% * 0.0531% (0.43 1.0 1.00 0.02 0.02) = 0.010% HB3 LYS+ 55 - HD3 PRO 31 12.09 +/- 2.88 1.346% * 0.0949% (0.76 1.0 1.00 0.02 0.02) = 0.002% HG2 PRO 112 - HD3 PRO 31 17.36 +/- 6.91 2.437% * 0.0492% (0.40 1.0 1.00 0.02 0.02) = 0.002% HB2 LYS+ 108 - HD3 PRO 31 17.63 +/- 7.80 6.544% * 0.0183% (0.15 1.0 1.00 0.02 0.02) = 0.002% HB3 GLU- 109 - HD3 PRO 31 19.40 +/- 6.50 0.926% * 0.1162% (0.94 1.0 1.00 0.02 0.02) = 0.002% HG3 PRO 116 - HD3 PRO 31 20.66 +/- 7.92 0.712% * 0.1183% (0.95 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 10 - HD3 PRO 31 10.20 +/- 2.56 2.066% * 0.0366% (0.29 1.0 1.00 0.02 0.02) = 0.001% HB2 PRO 86 - HD3 PRO 31 13.51 +/- 5.80 1.689% * 0.0330% (0.27 1.0 1.00 0.02 0.02) = 0.001% HB2 PRO 35 - HD3 PRO 31 16.37 +/- 0.81 0.315% * 0.1162% (0.94 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 104 - HD3 PRO 31 21.77 +/- 5.30 0.316% * 0.0671% (0.54 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 116 - HD3 PRO 31 21.49 +/- 8.46 0.539% * 0.0366% (0.29 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HD3 PRO 31 23.54 +/- 2.73 0.145% * 0.0767% (0.62 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 75 - HD3 PRO 31 24.12 +/- 2.58 0.126% * 0.0719% (0.58 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 1316 (1.78, 3.58, 50.95 ppm): 20 chemical-shift based assignments, quality = 0.965, support = 3.66, residual support = 44.7: * O T HG2 PRO 31 - HD2 PRO 31 2.79 +/- 0.24 71.392% * 98.0091% (0.97 10.0 10.00 3.66 44.69) = 99.974% kept HB3 LYS+ 108 - HD2 PRO 31 17.18 +/- 7.30 13.668% * 0.0751% (0.74 1.0 1.00 0.02 0.02) = 0.015% HB3 GLU- 18 - HD2 PRO 31 10.37 +/- 1.95 2.322% * 0.0751% (0.74 1.0 1.00 0.02 0.02) = 0.002% T HG3 LYS+ 63 - HD2 PRO 31 22.58 +/- 2.78 0.159% * 0.9823% (0.97 1.0 10.00 0.02 0.02) = 0.002% T HG3 LYS+ 63 - HD2 PRO 104 17.88 +/- 4.88 0.598% * 0.1946% (0.19 1.0 10.00 0.02 0.02) = 0.002% HG3 ARG+ 53 - HD2 PRO 31 13.40 +/- 3.13 1.126% * 0.0948% (0.93 1.0 1.00 0.02 0.02) = 0.002% HB2 ARG+ 84 - HD2 PRO 31 15.53 +/- 2.98 0.657% * 0.0820% (0.81 1.0 1.00 0.02 0.02) = 0.001% T HG2 PRO 31 - HD2 PRO 104 22.93 +/- 4.34 0.183% * 0.1942% (0.19 1.0 10.00 0.02 0.02) = 0.001% HG2 ARG+ 84 - HD2 PRO 31 17.33 +/- 2.81 0.441% * 0.0787% (0.77 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 109 - HD2 PRO 31 18.60 +/- 6.33 1.128% * 0.0194% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 108 - HD2 PRO 104 12.02 +/- 2.06 1.465% * 0.0149% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 63 - HD2 PRO 31 22.18 +/- 2.49 0.168% * 0.0751% (0.74 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 109 - HD2 PRO 104 13.07 +/- 3.94 3.204% * 0.0039% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 63 - HD2 PRO 104 17.01 +/- 5.07 0.771% * 0.0149% (0.15 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 53 - HD2 PRO 104 17.40 +/- 4.51 0.610% * 0.0188% (0.18 1.0 1.00 0.02 0.02) = 0.000% HD3 PRO 59 - HD2 PRO 31 16.29 +/- 2.58 0.449% * 0.0172% (0.17 1.0 1.00 0.02 0.02) = 0.000% HD3 PRO 59 - HD2 PRO 104 13.44 +/- 4.00 1.286% * 0.0034% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 18 - HD2 PRO 104 24.61 +/- 3.51 0.147% * 0.0149% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB2 ARG+ 84 - HD2 PRO 104 25.63 +/- 3.55 0.125% * 0.0163% (0.16 1.0 1.00 0.02 0.02) = 0.000% HG2 ARG+ 84 - HD2 PRO 104 26.76 +/- 3.42 0.102% * 0.0156% (0.15 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 1317 (1.78, 3.46, 50.99 ppm): 10 chemical-shift based assignments, quality = 0.795, support = 4.19, residual support = 44.6: * O T HG2 PRO 31 - HD3 PRO 31 2.42 +/- 0.24 84.655% * 91.3858% (0.80 10.0 10.00 4.19 44.69) = 99.695% kept HB2 LEU 17 - HD3 PRO 31 7.91 +/- 2.36 7.323% * 2.0275% (0.23 1.0 1.00 1.54 1.32) = 0.191% kept HB3 GLU- 18 - HD3 PRO 31 10.21 +/- 2.03 1.594% * 5.1888% (0.89 1.0 1.00 1.02 0.02) = 0.107% kept HB3 LYS+ 108 - HD3 PRO 31 17.76 +/- 7.26 3.433% * 0.0513% (0.45 1.0 1.00 0.02 0.02) = 0.002% T HG3 LYS+ 63 - HD3 PRO 31 22.30 +/- 3.14 0.174% * 0.9448% (0.82 1.0 10.00 0.02 0.02) = 0.002% HG3 ARG+ 53 - HD3 PRO 31 13.22 +/- 3.17 1.363% * 0.1033% (0.90 1.0 1.00 0.02 0.02) = 0.002% HB2 ARG+ 84 - HD3 PRO 31 15.63 +/- 2.92 0.423% * 0.1044% (0.91 1.0 1.00 0.02 0.02) = 0.001% HG2 ARG+ 84 - HD3 PRO 31 17.42 +/- 2.66 0.282% * 0.1033% (0.90 1.0 1.00 0.02 0.02) = 0.000% HD3 PRO 59 - HD3 PRO 31 16.21 +/- 3.04 0.593% * 0.0395% (0.34 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 63 - HD3 PRO 31 21.93 +/- 2.79 0.159% * 0.0513% (0.45 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 1320 (4.55, 3.75, 50.58 ppm): 4 chemical-shift based assignments, quality = 0.785, support = 2.16, residual support = 15.0: * O HA ALA 103 - HD3 PRO 104 2.82 +/- 0.71 99.080% * 99.8235% (0.78 10.0 2.16 14.97) = 99.999% kept HA LEU 17 - HD3 PRO 104 22.57 +/- 3.09 0.328% * 0.1236% (0.97 1.0 0.02 0.02) = 0.000% HB THR 46 - HD3 PRO 104 22.00 +/- 2.87 0.412% * 0.0218% (0.17 1.0 0.02 0.02) = 0.000% HA LYS+ 78 - HD3 PRO 104 28.06 +/- 2.19 0.180% * 0.0311% (0.24 1.0 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.20 A, kept. Peak 1321 (4.57, 3.61, 50.61 ppm): 9 chemical-shift based assignments, quality = 0.176, support = 0.02, residual support = 0.259: HA LEU 17 - HD2 PRO 112 19.01 +/- 6.76 19.646% * 8.4842% (0.14 0.02 0.02) = 28.625% kept HA LEU 17 - HD2 PRO 31 8.06 +/- 1.86 55.057% * 1.9466% (0.03 0.02 1.32) = 18.406% kept HA LYS+ 72 - HD2 PRO 104 18.72 +/- 2.60 6.897% * 13.8847% (0.23 0.02 0.02) = 16.446% kept HA LYS+ 72 - HD2 PRO 112 22.46 +/- 5.23 4.429% * 13.7110% (0.22 0.02 0.02) = 10.429% kept HA LYS+ 78 - HD2 PRO 104 27.70 +/- 2.33 2.254% * 22.6894% (0.37 0.02 0.02) = 8.785% kept HA LYS+ 78 - HD2 PRO 112 28.18 +/- 4.81 1.887% * 22.4056% (0.36 0.02 0.02) = 7.260% kept HA LEU 17 - HD2 PRO 104 22.40 +/- 3.27 4.069% * 8.5916% (0.14 0.02 0.02) = 6.004% kept HA LYS+ 78 - HD2 PRO 31 24.43 +/- 1.94 2.720% * 5.1408% (0.08 0.02 0.02) = 2.402% kept HA LYS+ 72 - HD2 PRO 31 24.02 +/- 1.94 3.040% * 3.1459% (0.05 0.02 0.02) = 1.642% kept Reference assignment not found: HA ALA 103 - HD2 PRO 104 Distance limit 2.95 A violated in 20 structures by 4.77 A, eliminated. Peak unassigned. Peak 1325 (3.62, 3.75, 50.58 ppm): 1 chemical-shift based assignment, quality = 0.89, support = 0.02, residual support = 0.02: HD2 PRO 112 - HD3 PRO 104 11.54 +/- 5.61 100.000% *100.0000% (0.89 0.02 0.02) = 100.000% kept Distance limit 2.54 A violated in 19 structures by 9.00 A, eliminated. Peak unassigned. Peak 1326 (1.96, 3.75, 50.63 ppm): 15 chemical-shift based assignments, quality = 0.553, support = 4.74, residual support = 52.3: * O HG3 PRO 104 - HD3 PRO 104 2.54 +/- 0.29 78.904% * 97.3671% (0.55 10.0 4.75 52.38) = 99.860% kept HG2 PRO 112 - HD3 PRO 104 11.40 +/- 5.98 7.945% * 1.1976% (0.41 1.0 0.34 0.02) = 0.124% kept HG3 PRO 116 - HD3 PRO 104 16.84 +/- 5.33 2.205% * 0.1716% (0.97 1.0 0.02 0.02) = 0.005% HB3 GLU- 109 - HD3 PRO 104 13.03 +/- 3.52 1.991% * 0.1686% (0.96 1.0 0.02 0.02) = 0.004% HB2 GLU- 10 - HD3 PRO 104 23.57 +/- 8.03 4.189% * 0.0531% (0.30 1.0 0.02 0.02) = 0.003% HB3 LYS+ 55 - HD3 PRO 104 15.29 +/- 3.34 0.534% * 0.1377% (0.78 1.0 0.02 0.02) = 0.001% HB3 GLU- 56 - HD3 PRO 104 16.04 +/- 4.56 0.807% * 0.0771% (0.44 1.0 0.02 0.02) = 0.001% HB VAL 73 - HD3 PRO 104 18.51 +/- 3.51 0.460% * 0.1113% (0.63 1.0 0.02 0.02) = 0.001% HB2 PRO 116 - HD3 PRO 104 18.33 +/- 5.22 0.889% * 0.0531% (0.30 1.0 0.02 0.02) = 0.001% HB2 LYS+ 108 - HD3 PRO 104 11.78 +/- 2.29 1.420% * 0.0265% (0.15 1.0 0.02 0.02) = 0.000% HB VAL 13 - HD3 PRO 104 25.51 +/- 5.66 0.197% * 0.1720% (0.98 1.0 0.02 0.02) = 0.000% HG3 PRO 31 - HD3 PRO 104 22.33 +/- 4.22 0.171% * 0.1436% (0.82 1.0 0.02 0.02) = 0.000% HB2 GLU- 75 - HD3 PRO 104 24.62 +/- 2.60 0.109% * 0.1043% (0.59 1.0 0.02 0.02) = 0.000% HB2 PRO 35 - HD3 PRO 104 30.07 +/- 3.49 0.057% * 0.1686% (0.96 1.0 0.02 0.02) = 0.000% HB2 PRO 86 - HD3 PRO 104 25.81 +/- 4.00 0.123% * 0.0478% (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 1327 (1.31, 3.75, 50.60 ppm): 4 chemical-shift based assignments, quality = 0.627, support = 3.39, residual support = 15.0: * T QB ALA 103 - HD3 PRO 104 2.88 +/- 0.89 93.325% * 99.6717% (0.63 10.00 3.39 14.97) = 99.992% kept HB2 ARG+ 22 - HD3 PRO 104 12.00 +/- 2.32 4.241% * 0.1177% (0.74 1.00 0.02 0.02) = 0.005% QG2 THR 46 - HD3 PRO 104 17.70 +/- 2.10 0.951% * 0.1527% (0.96 1.00 0.02 0.02) = 0.002% HB2 LYS+ 55 - HD3 PRO 104 15.60 +/- 3.44 1.483% * 0.0578% (0.36 1.00 0.02 0.02) = 0.001% Distance limit 3.85 A violated in 0 structures by 0.06 A, kept. Peak 1328 (1.32, 3.60, 50.59 ppm): 12 chemical-shift based assignments, quality = 0.368, support = 2.93, residual support = 15.0: * T QB ALA 103 - HD2 PRO 104 2.89 +/- 0.69 61.998% * 99.0423% (0.37 10.00 2.93 14.97) = 99.868% kept T QB ALA 103 - HD2 PRO 112 10.21 +/- 5.78 18.625% * 0.3796% (0.14 10.00 0.02 1.15) = 0.115% kept HB2 ARG+ 22 - HD2 PRO 104 11.63 +/- 2.58 4.039% * 0.1308% (0.49 1.00 0.02 0.02) = 0.009% QG2 THR 46 - HD2 PRO 104 17.51 +/- 2.04 0.550% * 0.1629% (0.61 1.00 0.02 0.02) = 0.001% QG2 THR 46 - HD2 PRO 112 15.75 +/- 4.22 1.169% * 0.0624% (0.23 1.00 0.02 0.02) = 0.001% HB2 ARG+ 22 - HD2 PRO 112 14.78 +/- 4.54 1.399% * 0.0501% (0.19 1.00 0.02 0.02) = 0.001% QG2 THR 46 - HD2 PRO 31 10.50 +/- 1.00 1.888% * 0.0345% (0.13 1.00 0.02 0.02) = 0.001% HB2 LYS+ 55 - HD2 PRO 31 12.29 +/- 2.94 5.368% * 0.0118% (0.04 1.00 0.02 0.02) = 0.001% HB2 LYS+ 55 - HD2 PRO 112 14.06 +/- 5.39 2.381% * 0.0213% (0.08 1.00 0.02 0.02) = 0.001% HB2 LYS+ 55 - HD2 PRO 104 15.48 +/- 3.22 0.833% * 0.0557% (0.21 1.00 0.02 0.02) = 0.001% HB2 ARG+ 22 - HD2 PRO 31 13.52 +/- 1.89 1.066% * 0.0277% (0.10 1.00 0.02 0.02) = 0.000% QB ALA 103 - HD2 PRO 31 17.41 +/- 3.37 0.683% * 0.0210% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.07 A, kept. Peak 1329 (4.36, 3.28, 50.25 ppm): 8 chemical-shift based assignments, quality = 0.776, support = 4.55, residual support = 20.4: * O T HA TRP 51 - HD2 PRO 52 2.57 +/- 0.26 87.103% * 98.5827% (0.78 10.0 10.00 4.56 20.36) = 99.971% kept T HA LYS+ 60 - HD2 PRO 52 11.36 +/- 1.23 1.333% * 0.9409% (0.74 1.0 10.00 0.02 0.02) = 0.015% HA2 GLY 26 - HD2 PRO 52 8.62 +/- 2.91 7.466% * 0.1228% (0.97 1.0 1.00 0.02 0.02) = 0.011% HA SER 27 - HD2 PRO 52 10.07 +/- 2.32 2.430% * 0.0747% (0.59 1.0 1.00 0.02 0.02) = 0.002% HB THR 61 - HD2 PRO 52 12.93 +/- 1.56 0.953% * 0.1188% (0.94 1.0 1.00 0.02 0.02) = 0.001% HA ALA 37 - HD2 PRO 52 20.75 +/- 1.63 0.185% * 0.0796% (0.63 1.0 1.00 0.02 0.02) = 0.000% HA ALA 91 - HD2 PRO 52 21.16 +/- 2.87 0.300% * 0.0462% (0.36 1.0 1.00 0.02 0.02) = 0.000% HA SER 88 - HD2 PRO 52 19.93 +/- 2.53 0.231% * 0.0342% (0.27 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 1330 (4.36, 1.87, 50.27 ppm): 8 chemical-shift based assignments, quality = 0.725, support = 4.04, residual support = 20.4: * O HA TRP 51 - HD3 PRO 52 2.11 +/- 0.16 92.857% * 99.4231% (0.72 10.0 4.04 20.36) = 99.992% kept HA2 GLY 26 - HD3 PRO 52 8.24 +/- 2.43 3.507% * 0.1342% (0.98 1.0 0.02 0.02) = 0.005% HA SER 27 - HD3 PRO 52 9.54 +/- 2.10 2.139% * 0.0720% (0.53 1.0 0.02 0.02) = 0.002% HB THR 61 - HD3 PRO 52 13.76 +/- 1.50 0.443% * 0.1264% (0.92 1.0 0.02 0.02) = 0.001% HA LYS+ 60 - HD3 PRO 52 12.36 +/- 1.26 0.565% * 0.0941% (0.69 1.0 0.02 0.02) = 0.001% HA ALA 37 - HD3 PRO 52 20.29 +/- 1.42 0.123% * 0.0775% (0.57 1.0 0.02 0.02) = 0.000% HA ALA 91 - HD3 PRO 52 19.97 +/- 2.91 0.206% * 0.0423% (0.31 1.0 0.02 0.02) = 0.000% HA SER 88 - HD3 PRO 52 18.81 +/- 2.54 0.161% * 0.0305% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 1332 (3.28, 3.27, 50.25 ppm): 1 diagonal assignment: * HD2 PRO 52 - HD2 PRO 52 (0.48) kept Peak 1334 (1.88, 3.28, 50.27 ppm): 14 chemical-shift based assignments, quality = 0.947, support = 5.36, residual support = 138.8: O HD3 PRO 52 - HD2 PRO 52 1.75 +/- 0.00 91.564% * 99.1841% (0.95 10.0 5.36 138.80) = 99.993% kept HG2 PRO 112 - HD2 PRO 52 12.80 +/- 6.19 1.633% * 0.2257% (0.22 1.0 0.20 0.02) = 0.004% HD2 PRO 59 - HD2 PRO 52 7.87 +/- 1.13 1.207% * 0.0532% (0.51 1.0 0.02 0.02) = 0.001% HB3 GLN 16 - HD2 PRO 52 10.10 +/- 2.75 0.813% * 0.0614% (0.59 1.0 0.02 0.02) = 0.001% HB2 PRO 112 - HD2 PRO 52 13.40 +/- 6.55 1.513% * 0.0291% (0.28 1.0 0.02 0.02) = 0.000% HB3 ARG+ 53 - HD2 PRO 52 7.28 +/- 0.34 1.306% * 0.0252% (0.24 1.0 0.02 24.88) = 0.000% HB3 CYS 123 - HD2 PRO 52 21.11 +/- 9.07 0.676% * 0.0380% (0.36 1.0 0.02 0.02) = 0.000% HG3 LYS+ 120 - HD2 PRO 52 21.55 +/- 7.46 0.127% * 0.0992% (0.95 1.0 0.02 0.02) = 0.000% HG2 GLU- 18 - HD2 PRO 52 14.04 +/- 1.43 0.200% * 0.0614% (0.59 1.0 0.02 0.02) = 0.000% HB2 PRO 104 - HD2 PRO 52 16.03 +/- 3.86 0.400% * 0.0281% (0.27 1.0 0.02 0.02) = 0.000% HB VAL 94 - HD2 PRO 52 14.94 +/- 2.08 0.177% * 0.0493% (0.47 1.0 0.02 0.02) = 0.000% HB3 ARG+ 84 - HD2 PRO 52 19.05 +/- 1.82 0.079% * 0.0977% (0.93 1.0 0.02 0.02) = 0.000% HB3 LYS+ 60 - HD2 PRO 52 13.02 +/- 1.06 0.239% * 0.0225% (0.22 1.0 0.02 0.02) = 0.000% HB3 LYS+ 72 - HD2 PRO 52 20.87 +/- 2.26 0.066% * 0.0252% (0.24 1.0 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 1335 (1.87, 1.87, 50.25 ppm): 1 diagonal assignment: * HD3 PRO 52 - HD3 PRO 52 (0.98) kept Peak 1336 (1.69, 3.29, 50.26 ppm): 8 chemical-shift based assignments, quality = 0.969, support = 5.81, residual support = 138.8: O T HG2 PRO 52 - HD2 PRO 52 2.36 +/- 0.17 74.923% * 99.6906% (0.97 10.0 10.00 5.82 138.80) = 99.975% kept HD3 LYS+ 55 - HD2 PRO 52 5.44 +/- 1.86 20.546% * 0.0814% (0.79 1.0 1.00 0.02 6.52) = 0.022% HG13 ILE 19 - HD2 PRO 52 11.86 +/- 1.26 0.671% * 0.0912% (0.89 1.0 1.00 0.02 0.02) = 0.001% HB2 GLN 16 - HD2 PRO 52 9.53 +/- 2.96 1.973% * 0.0283% (0.27 1.0 1.00 0.02 0.02) = 0.001% HB3 MET 126 - HD2 PRO 52 25.68 +/-10.15 0.520% * 0.0283% (0.27 1.0 1.00 0.02 0.02) = 0.000% HB ILE 100 - HD2 PRO 52 11.92 +/- 2.38 0.813% * 0.0157% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 97 - HD2 PRO 52 13.03 +/- 1.34 0.467% * 0.0226% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 81 - HD2 PRO 52 22.40 +/- 1.19 0.088% * 0.0418% (0.41 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 1338 (1.47, 3.28, 50.26 ppm): 7 chemical-shift based assignments, quality = 0.94, support = 4.56, residual support = 138.7: O T HG3 PRO 52 - HD2 PRO 52 2.82 +/- 0.18 88.937% * 98.9869% (0.94 10.0 10.00 4.56 138.80) = 99.965% kept T HG2 PRO 59 - HD2 PRO 52 9.29 +/- 1.71 4.120% * 0.6221% (0.59 1.0 10.00 0.02 0.02) = 0.029% HG13 ILE 48 - HD2 PRO 52 8.70 +/- 1.24 3.603% * 0.0821% (0.78 1.0 1.00 0.02 0.02) = 0.003% HB3 LEU 67 - HD2 PRO 52 13.89 +/- 1.14 0.800% * 0.1017% (0.97 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 60 - HD2 PRO 52 12.09 +/- 1.36 1.231% * 0.0622% (0.59 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 44 - HD2 PRO 52 13.29 +/- 1.19 0.941% * 0.0745% (0.71 1.0 1.00 0.02 0.02) = 0.001% QB ALA 70 - HD2 PRO 52 17.95 +/- 1.00 0.368% * 0.0705% (0.67 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 1340 (4.10, 3.59, 50.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1351 (2.80, 1.75, 47.62 ppm): 6 chemical-shift based assignments, quality = 0.643, support = 3.0, residual support = 19.9: * O HA2 GLY 58 - HD3 PRO 59 2.75 +/- 0.59 93.699% * 99.6749% (0.64 10.0 3.00 19.90) = 99.995% kept HE3 LYS+ 111 - HD3 PRO 59 15.33 +/- 7.18 2.298% * 0.0784% (0.51 1.0 0.02 0.02) = 0.002% HE3 LYS+ 32 - HD3 PRO 59 15.57 +/- 3.61 1.689% * 0.0968% (0.63 1.0 0.02 0.02) = 0.002% HB2 ASN 119 - HD3 PRO 59 20.66 +/- 6.96 1.026% * 0.0699% (0.45 1.0 0.02 0.02) = 0.001% HB3 ASN 119 - HD3 PRO 59 20.17 +/- 7.14 1.082% * 0.0189% (0.12 1.0 0.02 0.02) = 0.000% HB3 ASN 89 - HD3 PRO 59 25.37 +/- 3.07 0.206% * 0.0611% (0.39 1.0 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 1363 (1.46, 1.47, 46.81 ppm): 1 diagonal assignment: * HB3 LEU 67 - HB3 LEU 67 (0.84) kept Peak 1364 (1.46, 1.21, 46.81 ppm): 11 chemical-shift based assignments, quality = 0.742, support = 4.42, residual support = 135.2: * O T HB3 LEU 67 - HB2 LEU 67 1.75 +/- 0.00 92.497% * 99.3874% (0.74 10.0 10.00 4.42 135.20) = 99.995% kept HB3 LYS+ 44 - HB2 LEU 67 6.70 +/- 1.56 3.482% * 0.0391% (0.29 1.0 1.00 0.02 2.30) = 0.001% HG2 PRO 59 - HB2 LEU 67 11.82 +/- 2.86 1.117% * 0.1084% (0.81 1.0 1.00 0.02 0.02) = 0.001% HG13 ILE 48 - HB2 LEU 67 9.88 +/- 1.80 0.775% * 0.1146% (0.86 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 60 - HB2 LEU 67 13.42 +/- 1.74 0.264% * 0.1084% (0.81 1.0 1.00 0.02 0.02) = 0.000% QB ALA 70 - HB2 LEU 67 9.03 +/- 0.64 0.716% * 0.0354% (0.26 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - HB2 LEU 67 14.69 +/- 1.86 0.187% * 0.1058% (0.79 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 22 - HB2 LEU 67 10.53 +/- 1.57 0.527% * 0.0177% (0.13 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 55 - HB2 LEU 67 15.34 +/- 3.40 0.232% * 0.0177% (0.13 1.0 1.00 0.02 0.02) = 0.000% HG LEU 90 - HB2 LEU 67 19.70 +/- 3.02 0.084% * 0.0430% (0.32 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 113 - HB2 LEU 67 20.46 +/- 6.31 0.119% * 0.0227% (0.17 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 1365 (1.21, 1.47, 46.80 ppm): 3 chemical-shift based assignments, quality = 0.891, support = 4.42, residual support = 135.2: * O T HB2 LEU 67 - HB3 LEU 67 1.75 +/- 0.00 98.337% * 99.8366% (0.89 10.0 10.00 4.42 135.20) = 99.999% kept HG12 ILE 100 - HB3 LEU 67 9.61 +/- 2.79 1.113% * 0.0687% (0.61 1.0 1.00 0.02 9.70) = 0.001% HB3 ARG+ 22 - HB3 LEU 67 10.34 +/- 1.28 0.550% * 0.0947% (0.84 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 1366 (1.21, 1.21, 46.81 ppm): 1 diagonal assignment: * HB2 LEU 67 - HB2 LEU 67 (0.89) kept Peak 1367 (0.85, 1.21, 46.82 ppm): 8 chemical-shift based assignments, quality = 0.449, support = 0.02, residual support = 3.2: QG2 ILE 100 - HB2 LEU 67 7.48 +/- 1.75 30.948% * 9.9833% (0.39 0.02 9.70) = 32.870% kept QD1 ILE 29 - HB2 LEU 67 9.09 +/- 1.12 16.663% * 13.5061% (0.53 0.02 0.02) = 23.943% kept QD2 LEU 17 - HB2 LEU 67 8.13 +/- 1.59 27.121% * 3.8998% (0.15 0.02 0.02) = 11.252% kept QG1 VAL 94 - HB2 LEU 67 10.41 +/- 1.18 12.483% * 7.5957% (0.30 0.02 0.02) = 10.087% kept QG2 VAL 13 - HB2 LEU 67 17.43 +/- 3.41 3.584% * 22.0707% (0.86 0.02 0.02) = 8.416% kept HG2 LYS+ 117 - HB2 LEU 67 22.32 +/- 6.29 2.519% * 18.5996% (0.73 0.02 0.02) = 4.984% kept QD1 LEU 90 - HB2 LEU 67 16.69 +/- 2.87 4.065% * 10.8389% (0.42 0.02 0.02) = 4.687% kept QG1 VAL 13 - HB2 LEU 67 18.59 +/- 3.32 2.617% * 13.5061% (0.53 0.02 0.02) = 3.760% kept Distance limit 3.93 A violated in 16 structures by 2.26 A, eliminated. Peak unassigned. Peak 1368 (0.80, 1.47, 46.84 ppm): 5 chemical-shift based assignments, quality = 0.722, support = 4.23, residual support = 135.1: * O T QD2 LEU 67 - HB3 LEU 67 2.58 +/- 0.37 88.285% * 98.6010% (0.72 10.0 10.00 4.23 135.20) = 99.904% kept QD1 ILE 100 - HB3 LEU 67 7.97 +/- 2.55 6.511% * 1.2431% (0.77 1.0 1.00 0.24 9.70) = 0.093% QD2 LEU 17 - HB3 LEU 67 8.85 +/- 1.29 3.175% * 0.0553% (0.41 1.0 1.00 0.02 0.02) = 0.002% QG1 VAL 94 - HB3 LEU 67 10.81 +/- 0.91 1.615% * 0.0316% (0.23 1.0 1.00 0.02 0.02) = 0.001% QD2 LEU 90 - HB3 LEU 67 17.10 +/- 2.40 0.414% * 0.0689% (0.51 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 1371 (4.14, 3.46, 45.43 ppm): 9 chemical-shift based assignments, quality = 0.255, support = 2.0, residual support = 16.2: * O T HA2 GLY 71 - HA1 GLY 71 1.75 +/- 0.00 98.743% * 99.4995% (0.25 10.0 10.00 2.00 16.21) = 99.999% kept HA LYS+ 110 - HA1 GLY 71 21.84 +/- 6.66 0.388% * 0.0977% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB THR 106 - HA1 GLY 71 18.48 +/- 5.47 0.393% * 0.0249% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 88 - HA1 GLY 71 23.71 +/- 3.93 0.058% * 0.0943% (0.24 1.0 1.00 0.02 0.02) = 0.000% HA VAL 105 - HA1 GLY 71 17.89 +/- 3.26 0.196% * 0.0249% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 49 - HA1 GLY 71 22.66 +/- 1.08 0.047% * 0.0986% (0.25 1.0 1.00 0.02 0.02) = 0.000% HA VAL 87 - HA1 GLY 71 21.13 +/- 2.76 0.067% * 0.0605% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 53 - HA1 GLY 71 23.24 +/- 2.14 0.047% * 0.0799% (0.20 1.0 1.00 0.02 0.02) = 0.000% HA THR 46 - HA1 GLY 71 20.72 +/- 0.88 0.061% * 0.0197% (0.05 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 1372 (3.46, 4.14, 45.43 ppm): 6 chemical-shift based assignments, quality = 0.269, support = 2.0, residual support = 16.2: * O T HA1 GLY 71 - HA2 GLY 71 1.75 +/- 0.00 99.416% * 99.6942% (0.27 10.0 10.00 2.00 16.21) = 100.000% kept HA VAL 80 - HA2 GLY 71 14.56 +/- 1.76 0.204% * 0.0805% (0.22 1.0 1.00 0.02 0.02) = 0.000% HA VAL 40 - HA2 GLY 71 14.26 +/- 0.95 0.195% * 0.0769% (0.21 1.0 1.00 0.02 0.02) = 0.000% HD3 PRO 31 - HA2 GLY 71 23.96 +/- 1.89 0.042% * 0.0997% (0.27 1.0 1.00 0.02 0.02) = 0.000% HA VAL 62 - HA2 GLY 71 19.06 +/- 2.40 0.088% * 0.0310% (0.08 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 30 - HA2 GLY 71 22.14 +/- 2.09 0.055% * 0.0176% (0.05 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 1374 (8.99, 1.74, 45.39 ppm): 2 chemical-shift based assignments, quality = 0.508, support = 5.96, residual support = 29.8: HN ILE 19 - HB2 LEU 17 3.75 +/- 0.58 93.988% * 99.8681% (0.51 5.96 29.80) = 99.992% kept HN MET 97 - HB2 LEU 17 9.85 +/- 0.86 6.012% * 0.1319% (0.20 0.02 0.02) = 0.008% Reference assignment not found: HN LEU 17 - HB2 LEU 17 Distance limit 4.05 A violated in 0 structures by 0.10 A, kept. Peak 1375 (8.99, 1.35, 45.37 ppm): 2 chemical-shift based assignments, quality = 0.541, support = 6.06, residual support = 29.8: HN ILE 19 - HB3 LEU 17 3.97 +/- 0.55 92.455% * 99.8704% (0.54 6.06 29.80) = 99.989% kept HN MET 97 - HB3 LEU 17 9.91 +/- 0.95 7.545% * 0.1296% (0.21 0.02 0.02) = 0.011% Reference assignment not found: HN LEU 17 - HB3 LEU 17 Distance limit 4.04 A violated in 0 structures by 0.17 A, kept. Peak 1376 (8.46, 3.98, 45.56 ppm): 14 chemical-shift based assignments, quality = 0.482, support = 2.21, residual support = 8.83: * O HN GLY 92 - HA1 GLY 92 2.41 +/- 0.22 69.674% * 99.5845% (0.48 10.0 2.21 8.84) = 99.975% kept HN GLU- 107 - HA1 GLY 92 24.52 +/- 8.54 12.269% * 0.1138% (0.55 1.0 0.02 0.02) = 0.020% HN GLU- 10 - HA1 GLY 92 11.76 +/- 4.97 4.065% * 0.0286% (0.14 1.0 0.02 0.02) = 0.002% HN GLU- 18 - HA1 GLY 92 9.56 +/- 1.90 2.424% * 0.0472% (0.23 1.0 0.02 0.02) = 0.002% HN LYS+ 113 - HA1 GLY 114 5.06 +/- 0.42 8.129% * 0.0090% (0.04 1.0 0.02 0.79) = 0.001% HN LYS+ 113 - HA1 GLY 92 25.10 +/- 8.49 0.215% * 0.0604% (0.29 1.0 0.02 0.02) = 0.000% HN GLU- 107 - HA1 GLY 114 14.87 +/- 3.29 0.570% * 0.0169% (0.08 1.0 0.02 0.02) = 0.000% HN LEU 74 - HA1 GLY 92 21.19 +/- 1.43 0.115% * 0.0834% (0.40 1.0 0.02 0.02) = 0.000% HN ARG+ 53 - HA1 GLY 114 16.80 +/- 7.35 1.373% * 0.0023% (0.01 1.0 0.02 0.02) = 0.000% HN GLY 92 - HA1 GLY 114 26.36 +/- 9.65 0.198% * 0.0148% (0.07 1.0 0.02 0.02) = 0.000% HN ARG+ 53 - HA1 GLY 92 21.77 +/- 3.02 0.160% * 0.0155% (0.08 1.0 0.02 0.02) = 0.000% HN GLU- 18 - HA1 GLY 114 21.85 +/- 7.95 0.298% * 0.0070% (0.03 1.0 0.02 0.02) = 0.000% HN LEU 74 - HA1 GLY 114 23.75 +/- 5.28 0.134% * 0.0124% (0.06 1.0 0.02 0.02) = 0.000% HN GLU- 10 - HA1 GLY 114 24.20 +/- 9.84 0.374% * 0.0042% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 1377 (8.39, 4.13, 45.43 ppm): 2 chemical-shift based assignments, quality = 0.128, support = 3.16, residual support = 16.2: * O HN GLY 71 - HA2 GLY 71 2.80 +/- 0.19 99.445% * 99.9543% (0.13 10.0 3.16 16.21) = 100.000% kept HN LYS+ 108 - HA2 GLY 71 20.33 +/- 5.42 0.555% * 0.0457% (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 1378 (8.38, 3.46, 45.56 ppm): 3 chemical-shift based assignments, quality = 0.352, support = 3.16, residual support = 16.2: * O HN GLY 71 - HA1 GLY 71 2.33 +/- 0.16 99.207% * 99.9269% (0.35 10.0 3.16 16.21) = 100.000% kept HN LYS+ 108 - HA1 GLY 71 19.17 +/- 5.36 0.407% * 0.0509% (0.18 1.0 0.02 0.02) = 0.000% HN ALA 103 - HA1 GLY 71 15.97 +/- 2.29 0.387% * 0.0223% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 1379 (8.30, 2.39, 45.43 ppm): 6 chemical-shift based assignments, quality = 0.711, support = 3.84, residual support = 41.8: * O HN ASP- 28 - HB3 ASP- 28 3.26 +/- 0.48 83.049% * 99.6543% (0.71 10.0 3.84 41.82) = 99.983% kept HN ALA 91 - HB3 ASP- 28 14.46 +/- 4.01 4.606% * 0.1372% (0.98 1.0 0.02 0.02) = 0.008% HN VAL 99 - HB3 ASP- 28 9.66 +/- 1.80 5.826% * 0.0888% (0.63 1.0 0.02 0.23) = 0.006% HN ASN 89 - HB3 ASP- 28 13.76 +/- 3.85 3.553% * 0.0468% (0.33 1.0 0.02 0.02) = 0.002% HN GLY 114 - HB3 ASP- 28 18.73 +/- 6.10 2.610% * 0.0306% (0.22 1.0 0.02 0.02) = 0.001% HN ASN 76 - HB3 ASP- 28 21.98 +/- 1.79 0.355% * 0.0424% (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 1380 (8.14, 4.36, 45.48 ppm): 4 chemical-shift based assignments, quality = 0.152, support = 2.74, residual support = 14.9: * O HN GLY 26 - HA2 GLY 26 2.74 +/- 0.23 99.171% * 99.6868% (0.15 10.0 2.74 14.89) = 99.999% kept HN SER 88 - HA2 GLY 26 19.12 +/- 4.04 0.525% * 0.0605% (0.09 1.0 0.02 0.02) = 0.000% HN SER 77 - HA2 GLY 26 25.95 +/- 1.28 0.119% * 0.1853% (0.28 1.0 0.02 0.02) = 0.000% HN SER 41 - HA2 GLY 26 22.49 +/- 0.97 0.185% * 0.0674% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 1381 (8.13, 3.53, 45.30 ppm): 3 chemical-shift based assignments, quality = 0.599, support = 2.74, residual support = 14.9: * O HN GLY 26 - HA1 GLY 26 2.68 +/- 0.19 99.475% * 99.8585% (0.60 10.0 2.74 14.89) = 100.000% kept HN SER 88 - HA1 GLY 26 19.88 +/- 4.17 0.421% * 0.0708% (0.42 1.0 0.02 0.02) = 0.000% HN SER 77 - HA1 GLY 26 26.98 +/- 1.51 0.104% * 0.0708% (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 1382 (5.98, 2.38, 45.39 ppm): 1 chemical-shift based assignment, quality = 0.817, support = 3.35, residual support = 41.8: * O T HA ASP- 28 - HB3 ASP- 28 2.69 +/- 0.22 100.000% *100.0000% (0.82 10.0 10.00 3.35 41.82) = 100.000% kept Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 1383 (5.98, 2.13, 45.42 ppm): 1 chemical-shift based assignment, quality = 0.889, support = 3.0, residual support = 41.8: * O T HA ASP- 28 - HB2 ASP- 28 2.42 +/- 0.20 100.000% *100.0000% (0.89 10.0 10.00 3.00 41.82) = 100.000% kept Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 1384 (4.55, 1.75, 45.36 ppm): 4 chemical-shift based assignments, quality = 0.993, support = 5.95, residual support = 113.8: * O HA LEU 17 - HB2 LEU 17 2.37 +/- 0.18 91.987% * 99.8802% (0.99 10.0 5.95 113.82) = 99.999% kept HB THR 46 - HB2 LEU 17 7.47 +/- 2.22 7.612% * 0.0154% (0.15 1.0 0.02 0.02) = 0.001% HA ALA 103 - HB2 LEU 17 21.02 +/- 2.30 0.159% * 0.0765% (0.76 1.0 0.02 0.02) = 0.000% HA LYS+ 78 - HB2 LEU 17 18.24 +/- 1.77 0.242% * 0.0278% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 1385 (4.55, 1.35, 45.38 ppm): 4 chemical-shift based assignments, quality = 0.841, support = 6.29, residual support = 113.8: * O HA LEU 17 - HB3 LEU 17 2.67 +/- 0.25 99.126% * 99.8698% (0.84 10.0 6.29 113.82) = 100.000% kept HA LYS+ 78 - HB3 LEU 17 18.96 +/- 1.98 0.363% * 0.0630% (0.53 1.0 0.02 0.02) = 0.000% HA ALA 103 - HB3 LEU 17 20.70 +/- 2.32 0.247% * 0.0499% (0.42 1.0 0.02 0.02) = 0.000% HA LYS+ 72 - HB3 LEU 17 20.02 +/- 1.20 0.265% * 0.0172% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 1386 (4.36, 4.36, 45.30 ppm): 1 diagonal assignment: * HA2 GLY 26 - HA2 GLY 26 (0.82) kept Peak 1387 (4.13, 4.13, 45.48 ppm): 1 diagonal assignment: * HA2 GLY 71 - HA2 GLY 71 (0.38) kept Peak 1388 (3.84, 3.83, 45.44 ppm): 2 diagonal assignments: * HA2 GLY 92 - HA2 GLY 92 (0.18) kept HA2 GLY 114 - HA2 GLY 114 (0.06) kept Peak 1389 (3.54, 4.36, 45.29 ppm): 3 chemical-shift based assignments, quality = 0.888, support = 2.0, residual support = 14.9: * O T HA1 GLY 26 - HA2 GLY 26 1.75 +/- 0.00 99.803% * 99.8580% (0.89 10.0 10.00 2.00 14.89) = 100.000% kept HA LYS+ 44 - HA2 GLY 26 16.44 +/- 1.33 0.130% * 0.0930% (0.83 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 69 - HA2 GLY 26 20.55 +/- 1.69 0.067% * 0.0490% (0.44 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 1390 (3.47, 3.46, 45.57 ppm): 1 diagonal assignment: * HA1 GLY 71 - HA1 GLY 71 (0.62) kept Peak 1391 (2.38, 2.38, 45.42 ppm): 1 diagonal assignment: * HB3 ASP- 28 - HB3 ASP- 28 (0.83) kept Peak 1392 (2.38, 2.13, 45.42 ppm): 6 chemical-shift based assignments, quality = 0.866, support = 3.34, residual support = 41.8: * O T HB3 ASP- 28 - HB2 ASP- 28 1.75 +/- 0.00 97.510% * 88.3258% (0.87 10.0 10.00 3.35 41.82) = 99.853% kept T HG2 PRO 112 - HB2 ASP- 28 15.84 +/- 5.92 1.187% * 10.5910% (0.67 1.0 10.00 0.31 0.02) = 0.146% kept T HB2 LYS+ 78 - HB2 ASP- 28 19.85 +/- 1.73 0.072% * 0.9568% (0.94 1.0 10.00 0.02 0.02) = 0.001% HB3 GLU- 50 - HB2 ASP- 28 10.55 +/- 2.36 0.620% * 0.0830% (0.81 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 50 - HB2 ASP- 28 11.49 +/- 2.33 0.516% * 0.0266% (0.26 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 64 - HB2 ASP- 28 19.02 +/- 2.63 0.095% * 0.0168% (0.16 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 1393 (2.13, 2.38, 45.41 ppm): 11 chemical-shift based assignments, quality = 0.929, support = 3.34, residual support = 41.8: * O T HB2 ASP- 28 - HB3 ASP- 28 1.75 +/- 0.00 93.736% * 99.4032% (0.93 10.0 10.00 3.35 41.82) = 99.995% kept HG2 PRO 112 - HB3 ASP- 28 15.78 +/- 5.88 2.740% * 0.0912% (0.85 1.0 1.00 0.02 0.02) = 0.003% HB VAL 105 - HB3 ASP- 28 16.67 +/- 4.31 1.341% * 0.0766% (0.72 1.0 1.00 0.02 0.02) = 0.001% HB VAL 87 - HB3 ASP- 28 12.99 +/- 4.68 1.021% * 0.0488% (0.46 1.0 1.00 0.02 0.02) = 0.001% HB VAL 47 - HB3 ASP- 28 12.28 +/- 1.48 0.314% * 0.0488% (0.46 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 56 - HB3 ASP- 28 15.93 +/- 2.66 0.181% * 0.0528% (0.49 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 45 - HB3 ASP- 28 19.50 +/- 1.26 0.071% * 0.0926% (0.87 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HB3 ASP- 28 20.62 +/- 2.27 0.068% * 0.0797% (0.74 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 43 - HB3 ASP- 28 14.73 +/- 1.31 0.173% * 0.0279% (0.26 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 78 - HB3 ASP- 28 20.17 +/- 2.58 0.071% * 0.0649% (0.61 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 104 - HB3 ASP- 28 17.32 +/- 4.86 0.284% * 0.0136% (0.13 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 1394 (2.13, 2.13, 45.41 ppm): 1 diagonal assignment: * HB2 ASP- 28 - HB2 ASP- 28 (0.91) kept Peak 1395 (1.75, 1.75, 45.38 ppm): 1 diagonal assignment: * HB2 LEU 17 - HB2 LEU 17 (0.99) kept Peak 1396 (1.75, 1.36, 45.38 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 6.3, residual support = 113.7: * O T HB2 LEU 17 - HB3 LEU 17 1.75 +/- 0.00 93.704% * 92.2103% (0.95 10.0 10.00 6.31 113.82) = 99.843% kept HB3 GLU- 18 - HB3 LEU 17 6.82 +/- 0.69 1.808% * 7.4025% (0.27 1.0 1.00 5.66 62.49) = 0.155% kept HB3 LEU 23 - HB3 LEU 17 10.91 +/- 1.93 0.587% * 0.0890% (0.91 1.0 1.00 0.02 0.02) = 0.001% HB2 ARG+ 84 - HB3 LEU 17 11.74 +/- 2.78 2.179% * 0.0209% (0.22 1.0 1.00 0.02 6.28) = 0.001% HB ILE 48 - HB3 LEU 17 11.16 +/- 2.56 0.530% * 0.0786% (0.81 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 117 - HB3 LEU 17 19.51 +/- 7.61 0.205% * 0.0908% (0.93 1.0 1.00 0.02 0.02) = 0.000% HG2 ARG+ 84 - HB3 LEU 17 13.32 +/- 2.57 0.777% * 0.0235% (0.24 1.0 1.00 0.02 6.28) = 0.000% HD3 PRO 59 - HB3 LEU 17 14.00 +/- 1.66 0.210% * 0.0844% (0.87 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 1397 (1.59, 1.75, 45.36 ppm): 10 chemical-shift based assignments, quality = 0.499, support = 5.34, residual support = 106.3: * O HG LEU 17 - HB2 LEU 17 2.77 +/- 0.26 50.943% * 75.9466% (0.49 10.0 5.62 113.82) = 92.104% kept HB ILE 19 - HB2 LEU 17 4.72 +/- 0.97 15.854% * 12.1794% (0.53 1.0 2.97 29.80) = 4.597% kept HB3 LYS+ 32 - HB2 LEU 17 5.63 +/- 1.59 11.189% * 6.5361% (1.00 1.0 0.84 2.83) = 1.741% kept HD3 LYS+ 32 - HB2 LEU 17 5.34 +/- 1.56 12.923% * 5.0431% (0.65 1.0 1.00 2.83) = 1.551% kept HG12 ILE 29 - HB2 LEU 17 6.97 +/- 1.55 4.485% * 0.0241% (0.15 1.0 0.02 30.68) = 0.003% HB3 PRO 52 - HB2 LEU 17 11.83 +/- 1.67 0.807% * 0.0759% (0.49 1.0 0.02 0.02) = 0.001% QB ALA 42 - HB2 LEU 17 8.91 +/- 1.69 2.523% * 0.0241% (0.15 1.0 0.02 0.02) = 0.001% HG2 LYS+ 110 - HB2 LEU 17 19.57 +/- 6.05 0.647% * 0.0532% (0.34 1.0 0.02 0.02) = 0.001% HD3 LYS+ 81 - HB2 LEU 17 16.57 +/- 2.01 0.371% * 0.0532% (0.34 1.0 0.02 0.02) = 0.000% HD3 LYS+ 60 - HB2 LEU 17 17.44 +/- 2.81 0.258% * 0.0641% (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 1398 (1.58, 1.36, 45.39 ppm): 12 chemical-shift based assignments, quality = 0.75, support = 5.78, residual support = 109.9: * O HG LEU 17 - HB3 LEU 17 2.58 +/- 0.27 52.547% * 81.6025% (0.75 10.0 5.93 113.82) = 95.599% kept HB ILE 19 - HB3 LEU 17 5.15 +/- 1.09 11.276% * 13.4952% (0.79 1.0 3.16 29.80) = 3.393% kept HD3 LYS+ 32 - HB3 LEU 17 5.58 +/- 1.34 9.691% * 2.4730% (0.37 1.0 1.23 2.83) = 0.534% kept HB3 LYS+ 32 - HB3 LEU 17 5.81 +/- 1.49 9.771% * 2.1245% (0.85 1.0 0.46 2.83) = 0.463% kept HG12 ILE 29 - HB3 LEU 17 6.38 +/- 1.67 5.333% * 0.0364% (0.34 1.0 0.02 30.68) = 0.004% HG13 ILE 29 - HB3 LEU 17 6.10 +/- 1.50 6.704% * 0.0211% (0.19 1.0 0.02 30.68) = 0.003% QB ALA 42 - HB3 LEU 17 9.60 +/- 1.90 1.618% * 0.0364% (0.34 1.0 0.02 0.02) = 0.001% HB3 LEU 90 - HB3 LEU 17 12.51 +/- 4.08 1.072% * 0.0297% (0.27 1.0 0.02 0.02) = 0.001% HB3 PRO 52 - HB3 LEU 17 11.23 +/- 1.78 0.796% * 0.0266% (0.24 1.0 0.02 0.02) = 0.000% HD3 LYS+ 60 - HB3 LEU 17 17.58 +/- 2.54 0.212% * 0.0733% (0.67 1.0 0.02 0.02) = 0.000% HD3 LYS+ 81 - HB3 LEU 17 17.36 +/- 2.23 0.239% * 0.0648% (0.60 1.0 0.02 0.02) = 0.000% HG2 LYS+ 110 - HB3 LEU 17 19.01 +/- 5.73 0.742% * 0.0165% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 1399 (1.36, 1.75, 45.38 ppm): 7 chemical-shift based assignments, quality = 0.982, support = 6.3, residual support = 113.8: * O T HB3 LEU 17 - HB2 LEU 17 1.75 +/- 0.00 97.260% * 99.5651% (0.98 10.0 10.00 6.31 113.82) = 99.998% kept HB3 LYS+ 20 - HB2 LEU 17 9.21 +/- 1.07 1.065% * 0.0963% (0.95 1.0 1.00 0.02 1.80) = 0.001% QB ALA 11 - HB2 LEU 17 9.57 +/- 1.83 0.847% * 0.0944% (0.93 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 39 - HB2 LEU 17 11.66 +/- 1.53 0.404% * 0.0486% (0.48 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 81 - HB2 LEU 17 15.87 +/- 1.93 0.175% * 0.0963% (0.95 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 78 - HB2 LEU 17 18.73 +/- 2.04 0.091% * 0.0685% (0.68 1.0 1.00 0.02 0.02) = 0.000% HG13 ILE 68 - HB2 LEU 17 15.36 +/- 1.48 0.158% * 0.0308% (0.30 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 1400 (1.36, 1.36, 45.38 ppm): 1 diagonal assignment: * HB3 LEU 17 - HB3 LEU 17 (0.96) kept Peak 1401 (0.93, 1.75, 45.38 ppm): 15 chemical-shift based assignments, quality = 0.91, support = 5.77, residual support = 112.8: * O QD1 LEU 17 - HB2 LEU 17 2.73 +/- 0.42 50.584% * 97.4511% (0.92 10.0 5.83 113.82) = 98.804% kept QG2 ILE 29 - HB2 LEU 17 3.55 +/- 1.19 32.431% * 1.8195% (0.41 1.0 0.84 30.68) = 1.183% kept QG2 VAL 80 - HB2 LEU 17 9.34 +/- 1.44 1.918% * 0.0947% (0.89 1.0 0.02 0.02) = 0.004% QG1 VAL 47 - HB2 LEU 17 6.73 +/- 1.86 5.188% * 0.0209% (0.20 1.0 0.02 0.02) = 0.002% HG3 LYS+ 110 - HB2 LEU 17 19.57 +/- 5.92 0.630% * 0.1019% (0.96 1.0 0.02 0.02) = 0.001% QG2 VAL 62 - HB2 LEU 17 11.76 +/- 2.65 0.818% * 0.0598% (0.56 1.0 0.02 0.02) = 0.001% QD1 LEU 67 - HB2 LEU 17 9.50 +/- 1.45 1.532% * 0.0263% (0.25 1.0 0.02 0.02) = 0.001% QG2 VAL 87 - HB2 LEU 17 10.41 +/- 2.33 2.339% * 0.0163% (0.15 1.0 0.02 0.02) = 0.001% HG12 ILE 68 - HB2 LEU 17 15.73 +/- 1.39 0.294% * 0.1046% (0.98 1.0 0.02 0.02) = 0.001% QG2 VAL 105 - HB2 LEU 17 17.77 +/- 3.15 0.295% * 0.0999% (0.94 1.0 0.02 0.02) = 0.001% QG2 VAL 99 - HB2 LEU 17 8.10 +/- 0.80 2.051% * 0.0143% (0.13 1.0 0.02 0.02) = 0.001% QG1 VAL 105 - HB2 LEU 17 17.64 +/- 3.05 0.305% * 0.0947% (0.89 1.0 0.02 0.02) = 0.001% HG3 LYS+ 117 - HB2 LEU 17 19.70 +/- 7.69 0.563% * 0.0326% (0.31 1.0 0.02 0.02) = 0.000% QG2 VAL 40 - HB2 LEU 17 11.31 +/- 1.44 0.791% * 0.0163% (0.15 1.0 0.02 0.02) = 0.000% QG2 VAL 73 - HB2 LEU 17 16.21 +/- 1.55 0.260% * 0.0473% (0.45 1.0 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 1402 (0.93, 1.36, 45.37 ppm): 13 chemical-shift based assignments, quality = 0.896, support = 6.25, residual support = 110.5: * O QD1 LEU 17 - HB3 LEU 17 2.88 +/- 0.37 43.691% * 95.3324% (0.92 10.0 6.43 113.82) = 96.028% kept QG2 ILE 29 - HB3 LEU 17 3.11 +/- 1.41 42.900% * 4.0019% (0.43 1.0 1.77 30.68) = 3.958% kept QG2 VAL 80 - HB3 LEU 17 9.99 +/- 1.71 3.206% * 0.0874% (0.84 1.0 0.02 0.02) = 0.006% QG1 VAL 47 - HB3 LEU 17 6.80 +/- 1.91 4.608% * 0.0176% (0.17 1.0 0.02 0.02) = 0.002% QG2 VAL 62 - HB3 LEU 17 12.06 +/- 2.66 0.699% * 0.0611% (0.59 1.0 0.02 0.02) = 0.001% HG3 LYS+ 110 - HB3 LEU 17 18.99 +/- 5.61 0.407% * 0.0953% (0.92 1.0 0.02 0.02) = 0.001% QD1 LEU 67 - HB3 LEU 17 9.84 +/- 1.29 1.216% * 0.0224% (0.22 1.0 0.02 0.02) = 0.001% QG2 VAL 99 - HB3 LEU 17 8.00 +/- 0.97 1.689% * 0.0155% (0.15 1.0 0.02 0.02) = 0.001% QG2 VAL 105 - HB3 LEU 17 17.38 +/- 3.21 0.262% * 0.0973% (0.93 1.0 0.02 0.02) = 0.001% QG1 VAL 105 - HB3 LEU 17 17.30 +/- 2.94 0.266% * 0.0930% (0.89 1.0 0.02 0.02) = 0.001% HG12 ILE 68 - HB3 LEU 17 15.90 +/- 1.33 0.246% * 0.0988% (0.95 1.0 0.02 0.02) = 0.001% HG3 LYS+ 117 - HB3 LEU 17 19.66 +/- 7.46 0.589% * 0.0280% (0.27 1.0 0.02 0.02) = 0.000% QG2 VAL 73 - HB3 LEU 17 16.50 +/- 1.44 0.222% * 0.0491% (0.47 1.0 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 1403 (0.84, 1.75, 45.37 ppm): 9 chemical-shift based assignments, quality = 0.386, support = 5.05, residual support = 111.4: * O QD2 LEU 17 - HB2 LEU 17 2.41 +/- 0.28 72.367% * 81.6741% (0.37 10.0 5.16 113.82) = 97.233% kept QD1 ILE 29 - HB2 LEU 17 5.49 +/- 1.40 11.046% * 12.0265% (0.87 1.0 1.27 30.68) = 2.185% kept QG1 VAL 94 - HB2 LEU 17 6.05 +/- 1.00 6.170% * 5.5259% (0.61 1.0 0.84 4.00) = 0.561% kept QG2 VAL 13 - HB2 LEU 17 9.86 +/- 2.04 2.134% * 0.2059% (0.94 1.0 0.02 0.02) = 0.007% QG1 VAL 13 - HB2 LEU 17 11.07 +/- 2.19 1.881% * 0.1888% (0.87 1.0 0.02 0.02) = 0.006% QD1 LEU 90 - HB2 LEU 17 11.19 +/- 3.50 2.912% * 0.0543% (0.25 1.0 0.02 0.02) = 0.003% QD2 LEU 90 - HB2 LEU 17 11.20 +/- 3.04 2.286% * 0.0605% (0.28 1.0 0.02 0.02) = 0.002% HG2 LYS+ 117 - HB2 LEU 17 19.85 +/- 8.14 0.626% * 0.2157% (0.99 1.0 0.02 0.02) = 0.002% QG2 ILE 100 - HB2 LEU 17 12.99 +/- 1.58 0.578% * 0.0484% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 1404 (4.36, 3.53, 45.27 ppm): 8 chemical-shift based assignments, quality = 0.905, support = 2.0, residual support = 14.9: * O T HA2 GLY 26 - HA1 GLY 26 1.75 +/- 0.00 94.111% * 92.8567% (0.91 10.0 10.00 2.00 14.89) = 99.642% kept HA SER 27 - HA1 GLY 26 4.83 +/- 0.24 4.607% * 6.8029% (0.52 1.0 1.00 2.57 7.53) = 0.357% kept HA TRP 51 - HA1 GLY 26 10.53 +/- 2.08 0.730% * 0.0716% (0.70 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 60 - HA1 GLY 26 18.19 +/- 3.20 0.125% * 0.0680% (0.66 1.0 1.00 0.02 0.02) = 0.000% HA ALA 91 - HA1 GLY 26 21.94 +/- 4.82 0.228% * 0.0320% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB THR 61 - HA1 GLY 26 20.35 +/- 2.55 0.073% * 0.0886% (0.87 1.0 1.00 0.02 0.02) = 0.000% HA SER 88 - HA1 GLY 26 20.30 +/- 4.19 0.098% * 0.0234% (0.23 1.0 1.00 0.02 0.02) = 0.000% HA ALA 37 - HA1 GLY 26 26.83 +/- 1.87 0.028% * 0.0568% (0.55 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 1405 (3.91, 3.93, 45.15 ppm): 5 chemical-shift based assignments, quality = 0.146, support = 2.1, residual support = 4.66: HD2 PRO 116 - HA1 GLY 114 3.78 +/- 0.25 95.295% * 77.7256% (0.15 1.00 2.10 4.67) = 99.703% kept T HB THR 96 - HA1 GLY 114 23.79 +/- 7.30 1.069% * 17.4594% (0.34 10.00 0.02 0.02) = 0.251% kept HD2 PRO 86 - HA1 GLY 114 24.73 +/- 9.92 2.015% * 0.9227% (0.18 1.00 0.02 0.02) = 0.025% HD3 PRO 35 - HA1 GLY 114 24.28 +/- 8.33 1.389% * 0.5812% (0.11 1.00 0.02 0.02) = 0.011% HB2 SER 77 - HA1 GLY 114 31.11 +/- 5.86 0.232% * 3.3111% (0.65 1.00 0.02 0.02) = 0.010% Distance limit 2.40 A violated in 5 structures by 1.38 A, kept. Peak 1406 (3.91, 3.88, 45.18 ppm): 4 chemical-shift based assignments, quality = 0.0871, support = 2.1, residual support = 4.67: T HD2 PRO 116 - HA2 GLY 114 2.65 +/- 0.13 98.823% * 97.7095% (0.09 10.00 2.10 4.67) = 99.988% kept T HD2 PRO 86 - HA2 GLY 114 24.38 +/- 9.97 0.743% * 1.2532% (0.11 10.00 0.02 0.02) = 0.010% HB THR 96 - HA2 GLY 114 23.51 +/- 7.19 0.352% * 0.4097% (0.37 1.00 0.02 0.02) = 0.001% HB2 SER 77 - HA2 GLY 114 30.53 +/- 5.79 0.083% * 0.6277% (0.56 1.00 0.02 0.02) = 0.001% Distance limit 2.40 A violated in 0 structures by 0.25 A, kept. Peak 1409 (4.06, 4.02, 44.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1410 (4.05, 4.10, 44.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1418 (1.76, 3.28, 43.49 ppm): 22 chemical-shift based assignments, quality = 0.342, support = 1.93, residual support = 48.2: * O T HG3 ARG+ 53 - HD3 ARG+ 53 2.66 +/- 0.24 47.607% * 73.3990% (0.37 10.0 10.00 2.18 52.89) = 78.758% kept O HG3 LYS+ 63 - HE3 LYS+ 63 2.89 +/- 0.68 43.110% * 21.8268% (0.22 10.0 1.00 1.01 31.06) = 21.208% kept HD3 PRO 59 - HD3 ARG+ 53 10.33 +/- 3.02 2.280% * 0.1917% (0.98 1.0 1.00 0.02 0.02) = 0.010% T HG3 ARG+ 53 - HE3 LYS+ 63 19.24 +/- 4.43 0.340% * 0.6474% (0.33 1.0 10.00 0.02 0.02) = 0.005% HB2 LYS+ 117 - HD3 ARG+ 53 18.62 +/- 9.21 1.298% * 0.1265% (0.65 1.0 1.00 0.02 0.02) = 0.004% HB3 LEU 23 - HD3 ARG+ 53 11.61 +/- 2.17 0.980% * 0.1186% (0.61 1.0 1.00 0.02 0.02) = 0.003% HD3 PRO 59 - HE3 LYS+ 63 12.38 +/- 1.49 0.652% * 0.1691% (0.86 1.0 1.00 0.02 0.02) = 0.002% HB2 LEU 17 - HD3 ARG+ 53 15.47 +/- 2.97 0.512% * 0.1754% (0.90 1.0 1.00 0.02 0.02) = 0.002% HB ILE 48 - HE3 LYS+ 63 11.17 +/- 1.71 0.822% * 0.0773% (0.39 1.0 1.00 0.02 0.02) = 0.001% T HG2 ARG+ 84 - HD3 ARG+ 53 26.89 +/- 2.49 0.048% * 1.1862% (0.61 1.0 10.00 0.02 0.02) = 0.001% T HG2 ARG+ 84 - HE3 LYS+ 63 25.82 +/- 2.16 0.054% * 1.0462% (0.53 1.0 10.00 0.02 0.02) = 0.001% HB ILE 48 - HD3 ARG+ 53 13.00 +/- 2.22 0.628% * 0.0877% (0.45 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 117 - HE3 LYS+ 63 23.56 +/- 7.73 0.199% * 0.1116% (0.57 1.0 1.00 0.02 0.02) = 0.001% HB2 LEU 17 - HE3 LYS+ 63 20.16 +/- 3.32 0.141% * 0.1547% (0.79 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 23 - HE3 LYS+ 63 18.84 +/- 2.63 0.199% * 0.1046% (0.53 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 31 - HD3 ARG+ 53 15.38 +/- 3.61 0.465% * 0.0435% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 18 - HD3 ARG+ 53 20.66 +/- 2.89 0.143% * 0.1265% (0.65 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 63 - HD3 ARG+ 53 17.66 +/- 4.16 0.278% * 0.0488% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 18 - HE3 LYS+ 63 24.36 +/- 2.98 0.071% * 0.1116% (0.57 1.0 1.00 0.02 0.02) = 0.000% HB2 ARG+ 84 - HD3 ARG+ 53 25.44 +/- 2.78 0.059% * 0.1107% (0.57 1.0 1.00 0.02 0.02) = 0.000% HB2 ARG+ 84 - HE3 LYS+ 63 25.61 +/- 2.34 0.056% * 0.0977% (0.50 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 31 - HE3 LYS+ 63 26.27 +/- 3.03 0.060% * 0.0384% (0.20 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 1419 (0.93, 3.17, 43.84 ppm): 14 chemical-shift based assignments, quality = 0.773, support = 1.78, residual support = 2.6: QG2 VAL 80 - HD3 ARG+ 84 3.23 +/- 0.95 60.852% * 35.5601% (0.78 1.51 1.27) = 72.859% kept * QD1 LEU 17 - HD3 ARG+ 84 9.34 +/- 1.97 13.594% * 58.3320% (0.76 2.55 6.28) = 26.700% kept QG2 VAL 40 - HD3 ARG+ 84 8.63 +/- 1.08 3.260% * 2.5186% (0.15 0.56 0.02) = 0.276% kept HG3 LYS+ 117 - HD3 ARG+ 84 25.69 +/-11.03 13.537% * 0.1740% (0.29 0.02 0.02) = 0.079% QD1 LEU 67 - HD3 ARG+ 84 11.31 +/- 1.64 1.537% * 0.6211% (0.24 0.09 0.02) = 0.032% HG3 LYS+ 110 - HD3 ARG+ 84 26.79 +/- 8.82 0.533% * 0.4999% (0.83 0.02 0.02) = 0.009% QG2 VAL 87 - HD3 ARG+ 84 10.15 +/- 1.28 2.527% * 0.0893% (0.15 0.02 0.02) = 0.008% HG12 ILE 68 - HD3 ARG+ 84 16.97 +/- 1.56 0.425% * 0.5089% (0.85 0.02 0.02) = 0.007% QG2 ILE 29 - HD3 ARG+ 84 12.59 +/- 1.33 1.071% * 0.1914% (0.32 0.02 0.02) = 0.007% QG1 VAL 105 - HD3 ARG+ 84 22.90 +/- 4.37 0.395% * 0.4424% (0.73 0.02 0.02) = 0.006% QG2 VAL 105 - HD3 ARG+ 84 23.16 +/- 4.24 0.282% * 0.4708% (0.78 0.02 0.02) = 0.004% QG2 VAL 62 - HD3 ARG+ 84 16.86 +/- 2.08 0.494% * 0.2683% (0.45 0.02 0.02) = 0.004% QG2 VAL 73 - HD3 ARG+ 84 15.24 +/- 1.74 0.625% * 0.2097% (0.35 0.02 0.02) = 0.004% QG1 VAL 47 - HD3 ARG+ 84 13.47 +/- 1.58 0.870% * 0.1135% (0.19 0.02 0.02) = 0.003% Distance limit 3.91 A violated in 1 structures by 0.08 A, kept. Peak 1423 (3.77, 3.77, 43.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1432 (3.28, 3.28, 43.41 ppm): 2 diagonal assignments: * HE3 LYS+ 63 - HE3 LYS+ 63 (0.99) kept HD3 ARG+ 53 - HD3 ARG+ 53 (0.89) kept Peak 1438 (3.28, 3.28, 43.49 ppm): 2 diagonal assignments: * HD3 ARG+ 53 - HD3 ARG+ 53 (1.00) kept HE3 LYS+ 63 - HE3 LYS+ 63 (0.82) kept Peak 1443 (0.75, 2.64, 43.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1444 (0.74, 2.46, 43.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1450 (9.04, 3.48, 42.73 ppm): 2 chemical-shift based assignments, quality = 0.715, support = 2.66, residual support = 10.4: * O HN GLY 30 - HA1 GLY 30 2.46 +/- 0.27 99.749% * 99.8927% (0.72 10.0 2.66 10.39) = 100.000% kept HN THR 79 - HA1 GLY 30 20.54 +/- 2.29 0.251% * 0.1073% (0.77 1.0 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 1451 (8.25, 2.79, 42.86 ppm): 8 chemical-shift based assignments, quality = 0.391, support = 3.5, residual support = 20.6: O HN GLY 58 - HA2 GLY 58 2.58 +/- 0.25 81.669% * 99.0678% (0.39 10.0 3.51 20.56) = 99.976% kept HN SER 49 - HA2 GLY 58 9.01 +/- 2.60 11.913% * 0.0694% (0.27 1.0 0.02 0.02) = 0.010% HN THR 106 - HA2 GLY 58 15.39 +/- 4.59 2.807% * 0.2035% (0.80 1.0 0.02 0.02) = 0.007% HN ASP- 115 - HA2 GLY 58 16.21 +/- 7.21 1.263% * 0.2017% (0.80 1.0 0.02 0.02) = 0.003% HN LEU 67 - HA2 GLY 58 12.62 +/- 2.57 1.788% * 0.1234% (0.49 1.0 0.02 0.02) = 0.003% HN GLU- 12 - HA2 GLY 58 19.36 +/- 3.16 0.272% * 0.1478% (0.58 1.0 0.02 0.02) = 0.000% HN LYS+ 81 - HA2 GLY 58 22.55 +/- 2.53 0.162% * 0.1234% (0.49 1.0 0.02 0.02) = 0.000% HN ASN 89 - HA2 GLY 58 24.30 +/- 3.08 0.125% * 0.0628% (0.25 1.0 0.02 0.02) = 0.000% Reference assignment not found: HN GLY 58 - HA1 GLY 58 Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 1452 (8.25, 2.22, 42.86 ppm): 8 chemical-shift based assignments, quality = 0.544, support = 3.78, residual support = 20.6: * O HN GLY 58 - HA1 GLY 58 2.49 +/- 0.24 78.629% * 99.1608% (0.54 10.0 3.78 20.56) = 99.975% kept HN SER 49 - HA1 GLY 58 9.35 +/- 2.51 16.220% * 0.0720% (0.39 1.0 0.02 0.02) = 0.015% HN THR 106 - HA1 GLY 58 15.05 +/- 4.43 1.948% * 0.1736% (0.95 1.0 0.02 0.02) = 0.004% HN ASP- 115 - HA1 GLY 58 15.86 +/- 7.32 1.846% * 0.1690% (0.93 1.0 0.02 0.02) = 0.004% HN LEU 67 - HA1 GLY 58 13.30 +/- 2.15 0.891% * 0.1203% (0.66 1.0 0.02 0.02) = 0.001% HN GLU- 12 - HA1 GLY 58 18.99 +/- 3.27 0.242% * 0.1402% (0.77 1.0 0.02 0.02) = 0.000% HN LYS+ 81 - HA1 GLY 58 23.14 +/- 2.04 0.113% * 0.1203% (0.66 1.0 0.02 0.02) = 0.000% HN ASN 89 - HA1 GLY 58 24.21 +/- 2.79 0.111% * 0.0437% (0.24 1.0 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 1454 (7.33, 2.60, 42.79 ppm): 6 chemical-shift based assignments, quality = 0.594, support = 3.54, residual support = 49.5: * O QD PHE 34 - HB2 PHE 34 2.61 +/- 0.14 74.208% * 74.7645% (0.58 10.0 3.58 49.49) = 95.159% kept QE PHE 34 - HB2 PHE 34 4.51 +/- 0.04 14.587% * 14.4459% (0.80 1.0 2.81 49.49) = 3.614% kept HZ PHE 34 - HB2 PHE 34 5.84 +/- 0.00 6.748% * 10.5576% (0.80 1.0 2.05 49.49) = 1.222% kept HN VAL 47 - HB2 PHE 34 8.39 +/- 0.96 2.499% * 0.0666% (0.52 1.0 0.02 0.61) = 0.003% HN ARG+ 84 - HB2 PHE 34 10.89 +/- 2.04 1.678% * 0.0624% (0.49 1.0 0.02 0.02) = 0.002% HZ2 TRP 51 - HB2 PHE 34 17.01 +/- 1.04 0.280% * 0.1030% (0.80 1.0 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 1455 (4.98, 3.48, 42.75 ppm): 5 chemical-shift based assignments, quality = 0.5, support = 3.14, residual support = 5.62: O HA PRO 31 - HA1 GLY 30 4.67 +/- 0.10 85.171% * 99.5703% (0.50 10.0 3.14 5.63) = 99.984% kept HA MET 97 - HA1 GLY 30 13.68 +/- 2.21 5.035% * 0.1469% (0.74 1.0 0.02 0.02) = 0.009% HA SER 69 - HA1 GLY 30 17.98 +/- 2.07 1.778% * 0.1664% (0.83 1.0 0.02 0.02) = 0.003% HA HIS+ 98 - HA1 GLY 30 13.25 +/- 2.39 6.487% * 0.0308% (0.15 1.0 0.02 0.02) = 0.002% HA ILE 68 - HA1 GLY 30 18.37 +/- 1.67 1.529% * 0.0856% (0.43 1.0 0.02 0.02) = 0.002% Distance limit 3.92 A violated in 0 structures by 0.75 A, kept. Peak 1456 (4.73, 3.48, 42.75 ppm): 5 chemical-shift based assignments, quality = 0.374, support = 2.56, residual support = 10.4: * O HA2 GLY 30 - HA1 GLY 30 1.75 +/- 0.00 94.683% * 98.3096% (0.37 10.0 2.56 10.39) = 99.921% kept HA LYS+ 20 - HA1 GLY 30 7.76 +/- 2.35 4.829% * 1.5196% (0.64 1.0 0.18 0.02) = 0.079% HA THR 39 - HA1 GLY 30 16.78 +/- 1.90 0.133% * 0.0823% (0.31 1.0 0.02 0.02) = 0.000% HA VAL 99 - HA1 GLY 30 13.75 +/- 1.56 0.228% * 0.0338% (0.13 1.0 0.02 0.02) = 0.000% HA THR 61 - HA1 GLY 30 16.95 +/- 2.15 0.127% * 0.0547% (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 1459 (2.80, 2.22, 42.87 ppm): 6 chemical-shift based assignments, quality = 0.829, support = 3.0, residual support = 20.6: * O T HA2 GLY 58 - HA1 GLY 58 1.75 +/- 0.00 92.362% * 99.6749% (0.83 10.0 10.00 3.00 20.56) = 99.994% kept HE3 LYS+ 111 - HA1 GLY 58 15.00 +/- 7.18 6.615% * 0.0784% (0.65 1.0 1.00 0.02 0.02) = 0.006% HE3 LYS+ 32 - HA1 GLY 58 15.08 +/- 3.24 0.295% * 0.0968% (0.81 1.0 1.00 0.02 0.02) = 0.000% HB2 ASN 119 - HA1 GLY 58 20.09 +/- 7.21 0.267% * 0.0699% (0.58 1.0 1.00 0.02 0.02) = 0.000% HB3 ASN 119 - HA1 GLY 58 19.57 +/- 7.43 0.425% * 0.0189% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB3 ASN 89 - HA1 GLY 58 24.93 +/- 2.94 0.036% * 0.0611% (0.51 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 1466 (2.22, 2.79, 42.91 ppm): 14 chemical-shift based assignments, quality = 0.613, support = 3.0, residual support = 20.6: * O T HA1 GLY 58 - HA2 GLY 58 1.75 +/- 0.00 92.659% * 98.8340% (0.61 10.0 10.00 3.00 20.56) = 99.992% kept HG3 GLN 102 - HA2 GLY 58 11.41 +/- 3.68 1.595% * 0.1181% (0.73 1.0 1.00 0.02 0.02) = 0.002% HB2 PRO 52 - HA2 GLY 58 8.91 +/- 1.68 1.483% * 0.1173% (0.73 1.0 1.00 0.02 0.02) = 0.002% HG2 PRO 112 - HA2 GLY 58 12.85 +/- 6.38 1.214% * 0.1183% (0.73 1.0 1.00 0.02 0.02) = 0.002% HB2 GLU- 50 - HA2 GLY 58 10.52 +/- 2.24 0.853% * 0.1092% (0.68 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 45 - HA2 GLY 58 13.03 +/- 2.58 0.653% * 0.0813% (0.50 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 109 - HA2 GLY 58 16.20 +/- 4.43 0.373% * 0.1173% (0.73 1.0 1.00 0.02 0.02) = 0.000% HG3 MET 97 - HA2 GLY 58 14.47 +/- 2.57 0.290% * 0.0988% (0.61 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 16 - HA2 GLY 58 14.82 +/- 3.32 0.242% * 0.0718% (0.44 1.0 1.00 0.02 0.02) = 0.000% HG3 MET 126 - HA2 GLY 58 28.04 +/- 9.30 0.166% * 0.0859% (0.53 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 18 - HA2 GLY 58 19.33 +/- 1.66 0.074% * 0.1142% (0.71 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 10 - HA2 GLY 58 21.63 +/- 4.48 0.081% * 0.0670% (0.42 1.0 1.00 0.02 0.02) = 0.000% HG2 MET 126 - HA2 GLY 58 27.65 +/- 9.45 0.236% * 0.0183% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB3 ASN 15 - HA2 GLY 58 19.19 +/- 2.23 0.081% * 0.0486% (0.30 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 1467 (2.23, 2.22, 42.86 ppm): 1 diagonal assignment: * HA1 GLY 58 - HA1 GLY 58 (0.75) kept Peak 1469 (1.85, 2.23, 42.87 ppm): 11 chemical-shift based assignments, quality = 0.766, support = 2.76, residual support = 19.9: * O HD2 PRO 59 - HA1 GLY 58 3.30 +/- 0.49 57.441% * 90.2224% (0.77 10.0 2.76 19.90) = 98.374% kept HB2 PRO 59 - HA1 GLY 58 5.75 +/- 0.53 11.867% * 6.0992% (0.31 1.0 3.33 19.90) = 1.374% kept HB3 LYS+ 60 - HA1 GLY 58 8.49 +/- 0.75 3.762% * 3.1971% (0.82 1.0 0.67 0.02) = 0.228% kept HB2 LYS+ 66 - HA1 GLY 58 12.99 +/- 2.83 5.553% * 0.0710% (0.61 1.0 0.02 0.02) = 0.007% HD3 PRO 52 - HA1 GLY 58 7.35 +/- 1.12 8.616% * 0.0402% (0.34 1.0 0.02 0.02) = 0.007% HB2 PRO 104 - HA1 GLY 58 14.15 +/- 4.59 2.559% * 0.0975% (0.84 1.0 0.02 0.02) = 0.005% HG2 PRO 112 - HA1 GLY 58 12.51 +/- 6.44 8.529% * 0.0177% (0.15 1.0 0.02 0.02) = 0.003% HB VAL 94 - HA1 GLY 58 19.52 +/- 2.40 0.434% * 0.0925% (0.79 1.0 0.02 0.02) = 0.001% HB3 LYS+ 72 - HA1 GLY 58 21.12 +/- 2.60 0.344% * 0.0969% (0.83 1.0 0.02 0.02) = 0.001% HG3 LYS+ 120 - HA1 GLY 58 21.94 +/- 7.21 0.675% * 0.0218% (0.19 1.0 0.02 0.02) = 0.000% HB3 ARG+ 84 - HA1 GLY 58 22.78 +/- 2.17 0.220% * 0.0438% (0.38 1.0 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.02 A, kept. Peak 1470 (1.80, 2.79, 42.90 ppm): 12 chemical-shift based assignments, quality = 0.483, support = 0.02, residual support = 0.02: HG3 ARG+ 53 - HA2 GLY 58 8.21 +/- 2.56 27.109% * 8.7900% (0.39 0.02 0.02) = 25.397% kept HB3 LYS+ 63 - HA2 GLY 58 10.18 +/- 1.75 15.361% * 14.4923% (0.64 0.02 0.02) = 23.727% kept HB3 LYS+ 108 - HA2 GLY 58 14.71 +/- 5.23 10.454% * 14.4923% (0.64 0.02 0.02) = 16.147% kept HG3 LYS+ 63 - HA2 GLY 58 11.51 +/- 1.78 11.147% * 11.0755% (0.49 0.02 0.02) = 13.158% kept HD3 LYS+ 117 - HA2 GLY 58 17.26 +/- 7.59 11.240% * 4.0294% (0.18 0.02 0.02) = 4.827% kept HG3 LYS+ 108 - HA2 GLY 58 15.65 +/- 5.36 9.275% * 4.4730% (0.20 0.02 0.02) = 4.422% kept HG2 PRO 31 - HA2 GLY 58 17.20 +/- 3.11 3.048% * 11.6046% (0.52 0.02 0.02) = 3.770% kept HB2 GLU- 109 - HA2 GLY 58 15.86 +/- 4.15 4.028% * 8.2049% (0.36 0.02 0.02) = 3.522% kept HD3 LYS+ 72 - HA2 GLY 58 22.29 +/- 3.01 2.107% * 6.4974% (0.29 0.02 0.02) = 1.459% kept HB3 GLU- 18 - HA2 GLY 58 19.11 +/- 1.93 2.736% * 4.9435% (0.22 0.02 0.02) = 1.442% kept HB2 ARG+ 84 - HA2 GLY 58 22.12 +/- 2.63 1.854% * 5.9580% (0.26 0.02 0.02) = 1.177% kept HG2 ARG+ 84 - HA2 GLY 58 23.21 +/- 2.63 1.642% * 5.4391% (0.24 0.02 0.02) = 0.952% kept Distance limit 3.78 A violated in 15 structures by 2.59 A, eliminated. Peak unassigned. Peak 1472 (8.30, 1.56, 42.51 ppm): 12 chemical-shift based assignments, quality = 0.912, support = 3.99, residual support = 27.6: * HN ALA 91 - HB3 LEU 90 3.57 +/- 0.43 64.224% * 86.6987% (0.93 4.08 28.42) = 96.420% kept HN ASN 89 - HB3 LEU 90 6.16 +/- 0.89 18.283% * 10.8956% (0.32 1.50 6.57) = 3.450% kept HN VAL 99 - HB ILE 19 9.37 +/- 1.02 4.590% * 1.3028% (0.16 0.36 0.02) = 0.104% kept HN ASP- 28 - HB3 LEU 90 15.97 +/- 4.00 2.119% * 0.3085% (0.68 0.02 0.02) = 0.011% HN ASP- 28 - HB ILE 19 10.96 +/- 1.02 2.570% * 0.0821% (0.18 0.02 0.02) = 0.004% HN ALA 91 - HB ILE 19 13.20 +/- 1.63 1.601% * 0.1130% (0.25 0.02 0.02) = 0.003% HN GLY 114 - HB3 LEU 90 25.16 +/- 9.53 1.900% * 0.0946% (0.21 0.02 0.02) = 0.003% HN VAL 99 - HB3 LEU 90 19.31 +/- 2.75 0.516% * 0.2749% (0.60 0.02 0.02) = 0.002% HN ASN 89 - HB ILE 19 12.66 +/- 1.78 2.067% * 0.0386% (0.08 0.02 0.02) = 0.001% HN ASN 76 - HB3 LEU 90 24.67 +/- 3.53 0.260% * 0.1311% (0.29 0.02 0.02) = 0.001% HN ASN 76 - HB ILE 19 15.09 +/- 1.03 0.977% * 0.0349% (0.08 0.02 0.02) = 0.001% HN GLY 114 - HB ILE 19 19.19 +/- 6.29 0.893% * 0.0252% (0.06 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.02 A, kept. Peak 1473 (4.30, 1.62, 42.50 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1474 (4.29, 1.56, 42.49 ppm): 30 chemical-shift based assignments, quality = 0.751, support = 2.96, residual support = 27.9: * O HA LEU 90 - HB3 LEU 90 2.67 +/- 0.29 52.019% * 98.6513% (0.75 10.0 2.96 27.90) = 99.956% kept HA SER 85 - HB3 LEU 90 10.37 +/- 3.59 16.392% * 0.0600% (0.46 1.0 0.02 0.02) = 0.019% HA VAL 94 - HB3 LEU 90 7.90 +/- 2.48 3.965% * 0.0648% (0.49 1.0 0.02 0.02) = 0.005% HA ASP- 36 - HB3 LEU 90 13.90 +/- 4.84 1.099% * 0.1165% (0.89 1.0 0.02 0.02) = 0.002% HA VAL 122 - HB3 LEU 90 25.89 +/-12.32 1.123% * 0.0895% (0.68 1.0 0.02 0.02) = 0.002% HA VAL 94 - HB ILE 19 6.66 +/- 0.84 4.309% * 0.0217% (0.17 1.0 0.02 0.38) = 0.002% HA ALA 93 - HB3 LEU 90 7.90 +/- 1.17 2.461% * 0.0380% (0.29 1.0 0.02 0.02) = 0.002% HA ARG+ 84 - HB ILE 19 7.03 +/- 1.27 4.007% * 0.0201% (0.15 1.0 0.02 0.02) = 0.002% HA CYS 121 - HB3 LEU 90 26.47 +/-13.11 0.595% * 0.1229% (0.94 1.0 0.02 0.02) = 0.001% HA ARG+ 84 - HB3 LEU 90 11.51 +/- 3.26 1.012% * 0.0600% (0.46 1.0 0.02 0.02) = 0.001% HB3 CYS 121 - HB3 LEU 90 26.47 +/-13.05 0.503% * 0.1165% (0.89 1.0 0.02 0.02) = 0.001% HA ILE 29 - HB ILE 19 8.14 +/- 0.73 2.252% * 0.0201% (0.15 1.0 0.02 0.02) = 0.001% HA SER 85 - HB ILE 19 9.21 +/- 1.87 2.034% * 0.0201% (0.15 1.0 0.02 0.02) = 0.001% HA ASP- 36 - HB ILE 19 10.93 +/- 1.41 1.000% * 0.0391% (0.30 1.0 0.02 0.02) = 0.001% HA ALA 93 - HB ILE 19 10.33 +/- 1.57 2.799% * 0.0128% (0.10 1.0 0.02 0.02) = 0.001% HA ILE 29 - HB3 LEU 90 14.85 +/- 3.26 0.548% * 0.0600% (0.46 1.0 0.02 0.02) = 0.001% HA THR 106 - HB3 LEU 90 25.46 +/- 7.15 0.231% * 0.1221% (0.93 1.0 0.02 0.02) = 0.001% HA LEU 90 - HB ILE 19 12.74 +/- 2.04 0.575% * 0.0331% (0.25 1.0 0.02 0.02) = 0.000% HA PRO 52 - HB3 LEU 90 20.11 +/- 3.41 0.195% * 0.0600% (0.46 1.0 0.02 0.02) = 0.000% HA THR 106 - HB ILE 19 19.16 +/- 4.24 0.272% * 0.0410% (0.31 1.0 0.02 0.02) = 0.000% HA PRO 52 - HB ILE 19 12.89 +/- 0.91 0.530% * 0.0201% (0.15 1.0 0.02 0.02) = 0.000% HA VAL 122 - HB ILE 19 22.37 +/- 8.74 0.309% * 0.0300% (0.23 1.0 0.02 0.02) = 0.000% HB3 CYS 121 - HB ILE 19 22.66 +/- 9.17 0.232% * 0.0391% (0.30 1.0 0.02 0.02) = 0.000% HA CYS 121 - HB ILE 19 23.16 +/- 8.85 0.167% * 0.0412% (0.31 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HB ILE 19 16.09 +/- 2.70 0.316% * 0.0115% (0.09 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HB3 LEU 90 24.66 +/- 4.68 0.095% * 0.0343% (0.26 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HB ILE 19 16.25 +/- 1.91 0.394% * 0.0072% (0.06 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HB ILE 19 14.42 +/- 1.18 0.402% * 0.0064% (0.05 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HB3 LEU 90 23.93 +/- 3.58 0.090% * 0.0190% (0.14 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HB3 LEU 90 27.23 +/- 3.35 0.072% * 0.0216% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 1480 (3.13, 3.12, 42.46 ppm): 3 diagonal assignments: * HE3 LYS+ 108 - HE3 LYS+ 108 (0.93) kept HE3 LYS+ 72 - HE3 LYS+ 72 (0.85) kept HE3 LYS+ 117 - HE3 LYS+ 117 (0.83) kept Peak 1486 (2.99, 2.98, 42.50 ppm): 3 diagonal assignments: * HE2 LYS+ 117 - HE2 LYS+ 117 (0.58) kept HE3 LYS+ 113 - HE3 LYS+ 113 (0.36) kept HE3 LYS+ 55 - HE3 LYS+ 55 (0.23) kept Peak 1488 (2.90, 1.57, 42.39 ppm): 10 chemical-shift based assignments, quality = 0.411, support = 0.02, residual support = 0.02: HB2 HIS+ 98 - HB ILE 19 10.73 +/- 0.93 29.328% * 5.7787% (0.37 1.00 0.02 0.02) = 21.982% kept HE3 LYS+ 81 - HB3 LEU 90 17.62 +/- 4.90 12.085% * 10.2172% (0.66 1.00 0.02 0.02) = 16.015% kept T HE3 LYS+ 60 - HB ILE 19 18.55 +/- 1.91 6.378% * 18.8548% (0.12 10.00 0.02 0.02) = 15.598% kept HE3 LYS+ 81 - HB ILE 19 14.81 +/- 1.15 11.964% * 7.9580% (0.51 1.00 0.02 0.02) = 12.349% kept HB3 ASN 57 - HB ILE 19 16.26 +/- 1.97 10.801% * 8.5446% (0.55 1.00 0.02 0.02) = 11.971% kept T HE3 LYS+ 60 - HB3 LEU 90 29.10 +/- 3.90 1.654% * 24.2073% (0.16 10.00 0.02 0.02) = 5.192% kept HB2 HIS+ 98 - HB3 LEU 90 19.93 +/- 2.46 5.079% * 7.4192% (0.48 1.00 0.02 0.02) = 4.887% kept HB2 CYS 121 - HB3 LEU 90 26.37 +/-12.70 10.801% * 3.4010% (0.22 1.00 0.02 0.02) = 4.765% kept HB3 ASN 57 - HB3 LEU 90 25.55 +/- 3.18 2.917% * 10.9702% (0.70 1.00 0.02 0.02) = 4.151% kept HB2 CYS 121 - HB ILE 19 22.37 +/- 9.00 8.993% * 2.6490% (0.17 1.00 0.02 0.02) = 3.090% kept Distance limit 2.79 A violated in 20 structures by 6.81 A, eliminated. Peak unassigned. Peak 1499 (1.82, 3.12, 42.45 ppm): 27 chemical-shift based assignments, quality = 0.877, support = 1.16, residual support = 17.3: O T HD3 LYS+ 117 - HE3 LYS+ 117 2.65 +/- 0.26 31.134% * 31.4225% (0.87 10.0 10.00 1.00 4.31) = 38.261% kept O T HG3 LYS+ 108 - HE3 LYS+ 108 3.01 +/- 0.59 25.112% * 34.3859% (0.95 10.0 10.00 1.00 18.24) = 33.771% kept * O T HD3 LYS+ 72 - HE3 LYS+ 72 2.91 +/- 0.19 23.754% * 29.5382% (0.81 10.0 10.00 1.55 34.39) = 27.441% kept HB3 LYS+ 108 - HE3 LYS+ 108 4.38 +/- 0.50 7.890% * 1.1688% (0.24 1.0 1.00 2.70 18.24) = 0.361% kept HB2 GLU- 109 - HE3 LYS+ 108 7.89 +/- 1.83 2.739% * 1.3549% (0.80 1.0 1.00 0.94 8.23) = 0.145% kept T HG3 LYS+ 108 - HE3 LYS+ 117 18.67 +/- 5.99 0.606% * 0.3121% (0.86 1.0 10.00 0.02 0.02) = 0.007% T HD3 LYS+ 117 - HE3 LYS+ 108 19.11 +/- 5.64 0.409% * 0.3462% (0.95 1.0 10.00 0.02 0.02) = 0.006% HB2 PRO 59 - HE3 LYS+ 108 18.00 +/- 6.65 1.137% * 0.0265% (0.73 1.0 1.00 0.02 0.02) = 0.001% T HD3 LYS+ 72 - HE3 LYS+ 117 28.90 +/- 7.80 0.100% * 0.2907% (0.80 1.0 10.00 0.02 0.02) = 0.001% T HD3 LYS+ 117 - HE3 LYS+ 72 29.53 +/- 7.82 0.082% * 0.3193% (0.88 1.0 10.00 0.02 0.02) = 0.001% T HD3 LYS+ 72 - HE3 LYS+ 108 24.41 +/- 5.48 0.077% * 0.3203% (0.88 1.0 10.00 0.02 0.02) = 0.001% T HG3 LYS+ 108 - HE3 LYS+ 72 25.16 +/- 5.70 0.057% * 0.3172% (0.87 1.0 10.00 0.02 0.02) = 0.001% HB2 PRO 59 - HE3 LYS+ 117 19.39 +/- 7.79 0.554% * 0.0241% (0.66 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 60 - HE3 LYS+ 108 20.82 +/- 7.14 2.193% * 0.0054% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 108 - HE3 LYS+ 117 18.68 +/- 5.86 1.420% * 0.0079% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 109 - HE3 LYS+ 117 18.35 +/- 5.34 0.292% * 0.0263% (0.72 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 60 - HE3 LYS+ 117 20.62 +/- 8.63 1.012% * 0.0049% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 66 - HE3 LYS+ 108 20.30 +/- 5.07 0.336% * 0.0143% (0.39 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 66 - HE3 LYS+ 72 13.26 +/- 1.76 0.311% * 0.0132% (0.36 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 63 - HE3 LYS+ 108 21.39 +/- 6.15 0.271% * 0.0087% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 59 - HE3 LYS+ 72 22.75 +/- 3.34 0.067% * 0.0245% (0.67 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 109 - HE3 LYS+ 72 27.12 +/- 6.20 0.049% * 0.0267% (0.74 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 66 - HE3 LYS+ 117 23.03 +/- 5.34 0.081% * 0.0129% (0.36 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 63 - HE3 LYS+ 117 22.01 +/- 7.51 0.128% * 0.0079% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 63 - HE3 LYS+ 72 21.38 +/- 3.22 0.082% * 0.0080% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 108 - HE3 LYS+ 72 24.62 +/- 5.67 0.065% * 0.0080% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 60 - HE3 LYS+ 72 24.73 +/- 2.86 0.044% * 0.0049% (0.14 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 1500 (1.80, 2.92, 42.39 ppm): 12 chemical-shift based assignments, quality = 0.748, support = 0.83, residual support = 7.23: HB3 LYS+ 63 - HE3 LYS+ 60 4.09 +/- 3.03 51.148% * 61.3718% (0.79 0.86 7.29) = 86.315% kept HG3 LYS+ 63 - HE3 LYS+ 60 5.66 +/- 2.39 14.882% * 31.2204% (0.50 0.70 7.29) = 12.776% kept HB3 LYS+ 108 - HE3 LYS+ 60 19.34 +/- 7.05 12.824% * 1.4291% (0.79 0.02 0.02) = 0.504% kept HG3 ARG+ 53 - HE3 LYS+ 60 15.03 +/- 3.90 11.175% * 0.6639% (0.37 0.02 0.02) = 0.204% kept HG3 LYS+ 108 - HE3 LYS+ 60 20.22 +/- 6.96 4.959% * 0.6639% (0.37 0.02 0.02) = 0.091% HB2 GLU- 109 - HE3 LYS+ 60 20.70 +/- 6.75 1.610% * 1.0753% (0.59 0.02 0.02) = 0.048% HD3 LYS+ 117 - HE3 LYS+ 60 20.52 +/- 8.06 1.562% * 0.6088% (0.34 0.02 0.02) = 0.026% HG2 PRO 31 - HE3 LYS+ 60 23.78 +/- 4.33 0.797% * 0.9580% (0.53 0.02 0.02) = 0.021% HD3 LYS+ 72 - HE3 LYS+ 60 21.80 +/- 2.30 0.312% * 0.8982% (0.50 0.02 0.02) = 0.008% HB3 GLU- 18 - HE3 LYS+ 60 23.56 +/- 2.35 0.313% * 0.3297% (0.18 0.02 0.02) = 0.003% HB2 ARG+ 84 - HE3 LYS+ 60 25.63 +/- 1.94 0.227% * 0.4117% (0.23 0.02 0.02) = 0.003% HG2 ARG+ 84 - HE3 LYS+ 60 26.20 +/- 1.46 0.190% * 0.3692% (0.20 0.02 0.02) = 0.002% Distance limit 3.83 A violated in 0 structures by 0.12 A, kept. Peak 1503 (1.56, 2.90, 42.39 ppm): 10 chemical-shift based assignments, quality = 0.487, support = 1.11, residual support = 58.4: * O T HD3 LYS+ 60 - HE3 LYS+ 60 2.53 +/- 0.23 95.789% * 96.8523% (0.49 10.0 10.00 1.11 58.44) = 99.992% kept T HB ILE 19 - HE3 LYS+ 60 18.55 +/- 1.91 0.331% * 0.9244% (0.46 1.0 10.00 0.02 0.02) = 0.003% T HD3 LYS+ 81 - HE3 LYS+ 60 27.85 +/- 1.52 0.082% * 0.9772% (0.49 1.0 10.00 0.02 0.02) = 0.001% T HB3 LEU 90 - HE3 LYS+ 60 29.10 +/- 3.90 0.086% * 0.8162% (0.41 1.0 10.00 0.02 0.02) = 0.001% QG2 THR 24 - HE3 LYS+ 60 13.34 +/- 2.90 1.110% * 0.0593% (0.30 1.0 1.00 0.02 0.02) = 0.001% QB ALA 42 - HE3 LYS+ 60 14.23 +/- 1.33 0.730% * 0.0876% (0.44 1.0 1.00 0.02 0.02) = 0.001% HG12 ILE 29 - HE3 LYS+ 60 16.19 +/- 2.69 0.623% * 0.0876% (0.44 1.0 1.00 0.02 0.02) = 0.001% HG13 ILE 29 - HE3 LYS+ 60 15.95 +/- 2.63 0.605% * 0.0710% (0.36 1.0 1.00 0.02 0.02) = 0.000% HG LEU 17 - HE3 LYS+ 60 19.05 +/- 2.73 0.321% * 0.0943% (0.47 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 32 - HE3 LYS+ 60 20.98 +/- 3.69 0.324% * 0.0302% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.66 A violated in 0 structures by 0.05 A, kept. Peak 1506 (1.56, 1.55, 42.48 ppm): 2 diagonal assignments: * HB3 LEU 90 - HB3 LEU 90 (0.98) kept HB ILE 19 - HB ILE 19 (0.18) kept Peak 1508 (1.49, 3.13, 42.43 ppm): 24 chemical-shift based assignments, quality = 0.474, support = 1.42, residual support = 26.0: O HD3 LYS+ 108 - HE3 LYS+ 108 2.82 +/- 0.22 40.965% * 39.6996% (0.59 10.0 1.00 1.00 18.24) = 50.577% kept * O T HG3 LYS+ 72 - HE3 LYS+ 72 3.15 +/- 0.41 31.442% * 46.9854% (0.35 10.0 10.00 1.83 34.39) = 45.943% kept HB2 LYS+ 72 - HE3 LYS+ 72 4.41 +/- 0.34 11.585% * 7.6740% (0.45 1.0 1.00 2.52 34.39) = 2.765% kept QB ALA 70 - HE3 LYS+ 72 6.13 +/- 1.18 6.375% * 3.4678% (0.87 1.0 1.00 0.59 3.45) = 0.688% kept QB ALA 70 - HE3 LYS+ 117 23.06 +/- 7.01 1.522% * 0.1169% (0.86 1.0 1.00 0.02 0.02) = 0.006% T HG3 LYS+ 72 - HE3 LYS+ 117 28.34 +/- 7.46 0.365% * 0.4638% (0.34 1.0 10.00 0.02 0.02) = 0.005% HD3 LYS+ 108 - HE3 LYS+ 117 19.40 +/- 6.19 1.595% * 0.0750% (0.55 1.0 1.00 0.02 0.02) = 0.004% T HG3 LYS+ 72 - HE3 LYS+ 108 23.70 +/- 5.36 0.188% * 0.4913% (0.36 1.0 10.00 0.02 0.02) = 0.003% HG3 PRO 52 - HE3 LYS+ 117 19.24 +/- 7.88 1.370% * 0.0422% (0.31 1.0 1.00 0.02 0.02) = 0.002% QB ALA 70 - HE3 LYS+ 108 19.63 +/- 4.96 0.304% * 0.1238% (0.91 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 44 - HE3 LYS+ 108 21.39 +/- 5.27 0.236% * 0.1208% (0.89 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 67 - HE3 LYS+ 72 12.39 +/- 1.41 0.535% * 0.0515% (0.38 1.0 1.00 0.02 0.02) = 0.001% HG13 ILE 48 - HE3 LYS+ 108 19.23 +/- 6.43 1.182% * 0.0229% (0.17 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 44 - HE3 LYS+ 72 17.03 +/- 2.04 0.203% * 0.1156% (0.85 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 67 - HE3 LYS+ 108 20.34 +/- 5.33 0.407% * 0.0538% (0.40 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 52 - HE3 LYS+ 108 16.42 +/- 5.40 0.483% * 0.0447% (0.33 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 44 - HE3 LYS+ 117 22.29 +/- 5.73 0.147% * 0.1141% (0.84 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 72 - HE3 LYS+ 117 28.01 +/- 7.03 0.194% * 0.0602% (0.44 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 72 - HE3 LYS+ 108 23.79 +/- 5.22 0.169% * 0.0637% (0.47 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HE3 LYS+ 117 23.17 +/- 6.32 0.189% * 0.0508% (0.37 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 108 - HE3 LYS+ 72 25.00 +/- 5.62 0.098% * 0.0759% (0.56 1.0 1.00 0.02 0.02) = 0.000% HG13 ILE 48 - HE3 LYS+ 117 19.99 +/- 6.95 0.283% * 0.0216% (0.16 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - HE3 LYS+ 72 25.88 +/- 3.35 0.065% * 0.0427% (0.32 1.0 1.00 0.02 0.02) = 0.000% HG13 ILE 48 - HE3 LYS+ 72 21.81 +/- 2.61 0.098% * 0.0219% (0.16 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 1510 (1.36, 2.90, 42.39 ppm): 7 chemical-shift based assignments, quality = 0.406, support = 0.02, residual support = 0.02: T HG3 LYS+ 81 - HE3 LYS+ 60 26.70 +/- 2.00 5.422% * 68.7283% (0.45 10.00 0.02 0.02) = 45.665% kept HB3 LEU 17 - HE3 LYS+ 60 18.85 +/- 2.99 17.267% * 7.1058% (0.47 1.00 0.02 0.02) = 15.037% kept HB3 LYS+ 20 - HE3 LYS+ 60 20.93 +/- 2.34 11.288% * 6.8728% (0.45 1.00 0.02 0.02) = 9.508% kept QB ALA 11 - HE3 LYS+ 60 22.11 +/- 3.88 11.274% * 6.7367% (0.44 1.00 0.02 0.02) = 9.308% kept QG2 THR 39 - HE3 LYS+ 60 17.38 +/- 1.46 20.318% * 3.4665% (0.23 1.00 0.02 0.02) = 8.632% kept HG13 ILE 68 - HE3 LYS+ 60 15.76 +/- 2.05 26.632% * 2.1981% (0.14 1.00 0.02 0.02) = 7.174% kept HG2 LYS+ 78 - HE3 LYS+ 60 24.11 +/- 2.85 7.799% * 4.8919% (0.32 1.00 0.02 0.02) = 4.676% kept Distance limit 2.96 A violated in 20 structures by 10.27 A, eliminated. Peak unassigned. Peak 1513 (8.97, 1.57, 42.16 ppm): 12 chemical-shift based assignments, quality = 0.92, support = 6.95, residual support = 120.3: * O HN ILE 19 - HB ILE 19 2.90 +/- 0.37 55.075% * 88.2922% (0.92 10.0 7.08 122.93) = 97.715% kept HN MET 97 - HB ILE 19 5.97 +/- 1.13 10.814% * 8.1671% (0.92 1.0 1.85 6.65) = 1.775% kept HN PHE 21 - HB ILE 19 5.18 +/- 0.75 12.155% * 1.0946% (0.22 1.0 1.05 11.18) = 0.267% kept HN LEU 17 - HB ILE 19 6.27 +/- 0.80 5.945% * 1.3426% (0.78 1.0 0.36 29.80) = 0.160% kept HN THR 96 - HB ILE 19 7.48 +/- 0.69 3.909% * 0.9821% (0.30 1.0 0.68 1.58) = 0.077% HN ARG+ 22 - HB ILE 19 7.94 +/- 0.71 3.213% * 0.0350% (0.37 1.0 0.02 0.02) = 0.002% HN ILE 19 - HB3 LEU 90 10.31 +/- 3.56 3.235% * 0.0227% (0.24 1.0 0.02 0.02) = 0.001% HN LEU 17 - HB3 LEU 90 11.35 +/- 3.94 2.728% * 0.0192% (0.20 1.0 0.02 0.02) = 0.001% HN MET 97 - HB3 LEU 90 14.29 +/- 2.40 0.668% * 0.0227% (0.24 1.0 0.02 0.02) = 0.000% HN THR 96 - HB3 LEU 90 12.52 +/- 2.33 1.080% * 0.0074% (0.08 1.0 0.02 0.02) = 0.000% HN PHE 21 - HB3 LEU 90 13.84 +/- 3.06 0.834% * 0.0053% (0.06 1.0 0.02 0.02) = 0.000% HN ARG+ 22 - HB3 LEU 90 17.38 +/- 2.98 0.346% * 0.0090% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 1514 (7.34, 1.57, 42.17 ppm): 14 chemical-shift based assignments, quality = 0.708, support = 4.73, residual support = 77.7: * QE PHE 34 - HB ILE 19 3.33 +/- 0.31 38.866% * 46.4327% (0.78 5.04 77.72) = 60.919% kept HZ PHE 34 - HB ILE 19 4.44 +/- 0.75 21.005% * 32.0637% (0.78 3.48 77.72) = 22.734% kept QD PHE 34 - HB ILE 19 4.11 +/- 0.69 23.154% * 20.8750% (0.33 5.32 77.72) = 16.316% kept HN VAL 47 - HB ILE 19 7.25 +/- 0.90 4.860% * 0.0640% (0.27 0.02 0.02) = 0.011% HZ2 TRP 51 - HB ILE 19 12.40 +/- 1.17 0.929% * 0.1844% (0.78 0.02 0.02) = 0.006% HN ARG+ 84 - HB ILE 19 9.24 +/- 1.28 2.263% * 0.0574% (0.24 0.02 0.02) = 0.004% QE PHE 34 - HB3 LEU 90 11.97 +/- 3.51 1.856% * 0.0541% (0.23 0.02 0.02) = 0.003% QD PHE 34 - HB3 LEU 90 11.11 +/- 3.69 3.073% * 0.0231% (0.10 0.02 0.02) = 0.002% HZ PHE 34 - HB3 LEU 90 14.09 +/- 3.86 1.023% * 0.0541% (0.23 0.02 0.02) = 0.002% HE22 GLN 102 - HB ILE 19 16.65 +/- 2.82 0.429% * 0.0785% (0.33 0.02 0.02) = 0.001% HN ARG+ 84 - HB3 LEU 90 12.92 +/- 3.50 1.889% * 0.0169% (0.07 0.02 0.02) = 0.001% HZ2 TRP 51 - HB3 LEU 90 21.95 +/- 3.16 0.179% * 0.0541% (0.23 0.02 0.02) = 0.000% HN VAL 47 - HB3 LEU 90 18.27 +/- 3.56 0.349% * 0.0188% (0.08 0.02 0.02) = 0.000% HE22 GLN 102 - HB3 LEU 90 26.09 +/- 4.50 0.125% * 0.0231% (0.10 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 1522 (4.81, 1.56, 42.22 ppm): 6 chemical-shift based assignments, quality = 0.931, support = 4.57, residual support = 42.9: HA GLU- 18 - HB ILE 19 5.84 +/- 0.46 43.999% * 98.7079% (0.93 4.58 43.01) = 99.701% kept HA GLU- 18 - HB3 LEU 90 7.82 +/- 3.93 41.598% * 0.1928% (0.42 0.02 0.02) = 0.184% kept HB THR 39 - HB ILE 19 11.31 +/- 0.83 6.542% * 0.4301% (0.93 0.02 0.02) = 0.065% HA LEU 23 - HB ILE 19 11.73 +/- 0.94 5.335% * 0.3294% (0.71 0.02 0.02) = 0.040% HB THR 39 - HB3 LEU 90 19.41 +/- 3.94 1.409% * 0.1924% (0.42 0.02 0.02) = 0.006% HA LEU 23 - HB3 LEU 90 20.42 +/- 3.37 1.118% * 0.1474% (0.32 0.02 0.02) = 0.004% Distance limit 4.06 A violated in 5 structures by 0.89 A, kept. Peak 1658 (1.68, 3.06, 42.20 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1659 (1.68, 2.97, 42.26 ppm): 27 chemical-shift based assignments, quality = 0.592, support = 0.99, residual support = 17.1: O HD3 LYS+ 55 - HE3 LYS+ 55 2.45 +/- 0.18 58.070% * 89.5266% (0.59 10.0 1.00 1.00 17.28) = 98.951% kept T HB3 MET 126 - HE3 LYS+ 113 20.48 +/- 5.88 11.726% * 2.4551% (0.81 1.0 10.00 0.02 0.02) = 0.548% kept T HB3 MET 126 - HE2 LYS+ 117 20.77 +/- 5.60 10.822% * 2.1114% (0.70 1.0 10.00 0.02 0.02) = 0.435% kept HG2 PRO 52 - HE3 LYS+ 55 7.32 +/- 2.10 6.266% * 0.1292% (0.43 1.0 1.00 0.02 6.52) = 0.015% T HB3 MET 126 - HE3 LYS+ 55 25.58 +/- 9.08 0.240% * 1.7905% (0.59 1.0 10.00 0.02 0.02) = 0.008% HB ILE 100 - HE3 LYS+ 55 12.85 +/- 4.46 1.795% * 0.1450% (0.48 1.0 1.00 0.02 0.02) = 0.005% HB3 LYS+ 81 - HE2 LYS+ 117 27.42 +/-10.73 0.942% * 0.2308% (0.76 1.0 1.00 0.02 0.02) = 0.004% HG3 ARG+ 84 - HE2 LYS+ 117 25.42 +/-10.55 1.761% * 0.1146% (0.38 1.0 1.00 0.02 0.02) = 0.004% HD3 LYS+ 55 - HE3 LYS+ 113 16.53 +/- 6.47 0.766% * 0.2455% (0.81 1.0 1.00 0.02 0.02) = 0.004% HG2 PRO 52 - HE2 LYS+ 117 18.33 +/- 8.22 1.137% * 0.1523% (0.50 1.0 1.00 0.02 0.02) = 0.003% HB ILE 100 - HE3 LYS+ 113 18.29 +/- 7.75 0.762% * 0.1988% (0.66 1.0 1.00 0.02 0.02) = 0.003% HD3 LYS+ 55 - HE2 LYS+ 117 19.14 +/- 6.99 0.713% * 0.2111% (0.70 1.0 1.00 0.02 0.02) = 0.003% HB3 MET 97 - HE2 LYS+ 117 21.98 +/- 7.58 0.730% * 0.1966% (0.65 1.0 1.00 0.02 0.02) = 0.003% HG13 ILE 19 - HE3 LYS+ 55 14.96 +/- 3.61 0.827% * 0.1599% (0.53 1.0 1.00 0.02 0.02) = 0.003% HG2 PRO 52 - HE3 LYS+ 113 17.56 +/- 6.79 0.632% * 0.1771% (0.58 1.0 1.00 0.02 0.02) = 0.002% HB3 MET 97 - HE3 LYS+ 55 15.60 +/- 3.55 0.423% * 0.1668% (0.55 1.0 1.00 0.02 0.02) = 0.001% HG13 ILE 19 - HE2 LYS+ 117 21.15 +/- 7.75 0.334% * 0.1885% (0.62 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 66 - HE3 LYS+ 113 21.25 +/- 6.98 0.330% * 0.1880% (0.62 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 66 - HE3 LYS+ 55 15.14 +/- 4.04 0.449% * 0.1371% (0.45 1.0 1.00 0.02 0.02) = 0.001% HB ILE 100 - HE2 LYS+ 117 20.59 +/- 5.93 0.326% * 0.1710% (0.56 1.0 1.00 0.02 0.02) = 0.001% HG13 ILE 19 - HE3 LYS+ 113 22.28 +/- 7.08 0.231% * 0.2192% (0.72 1.0 1.00 0.02 0.02) = 0.001% HB3 MET 97 - HE3 LYS+ 113 22.16 +/- 6.65 0.191% * 0.2287% (0.75 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 66 - HE2 LYS+ 117 22.84 +/- 5.50 0.156% * 0.1617% (0.53 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 81 - HE3 LYS+ 113 29.80 +/- 9.02 0.080% * 0.2683% (0.89 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 84 - HE3 LYS+ 113 27.29 +/- 8.90 0.119% * 0.1333% (0.44 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 81 - HE3 LYS+ 55 25.01 +/- 3.62 0.072% * 0.1957% (0.65 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 84 - HE3 LYS+ 55 22.32 +/- 3.15 0.100% * 0.0972% (0.32 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.56 A violated in 0 structures by 0.04 A, kept. Peak 1660 (1.40, 3.29, 42.22 ppm): 11 chemical-shift based assignments, quality = 0.945, support = 0.684, residual support = 0.349: HD3 LYS+ 20 - HD3 ARG+ 22 6.94 +/- 2.28 34.735% * 50.9993% (0.96 0.75 0.45) = 70.414% kept HG13 ILE 100 - HD3 ARG+ 22 10.13 +/- 2.10 17.304% * 38.6822% (0.94 0.58 0.13) = 26.607% kept HG LEU 67 - HD3 ARG+ 22 11.98 +/- 1.85 8.627% * 5.0121% (0.91 0.08 0.02) = 1.719% kept HG13 ILE 68 - HD3 ARG+ 22 9.48 +/- 2.63 18.741% * 0.8547% (0.60 0.02 0.02) = 0.637% kept QB ALA 93 - HD3 ARG+ 22 13.88 +/- 3.25 7.212% * 1.3331% (0.94 0.02 0.02) = 0.382% kept QB ALA 37 - HD3 ARG+ 22 20.31 +/- 0.82 1.287% * 1.0770% (0.76 0.02 0.02) = 0.055% QB ALA 91 - HD3 ARG+ 22 16.22 +/- 2.53 3.124% * 0.3514% (0.25 0.02 0.02) = 0.044% HD3 LYS+ 44 - HD3 ARG+ 22 17.22 +/- 1.73 2.237% * 0.4807% (0.34 0.02 0.02) = 0.043% QG2 THR 39 - HD3 ARG+ 22 18.06 +/- 0.88 1.825% * 0.5793% (0.41 0.02 0.02) = 0.042% QG2 THR 38 - HD3 ARG+ 22 14.45 +/- 0.74 3.672% * 0.2789% (0.20 0.02 0.02) = 0.041% HG2 LYS+ 78 - HD3 ARG+ 22 20.64 +/- 2.04 1.235% * 0.3514% (0.25 0.02 0.02) = 0.017% Distance limit 3.96 A violated in 13 structures by 1.79 A, kept. Peak 1661 (1.41, 3.06, 42.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1665 (1.04, 2.62, 41.87 ppm): 1 chemical-shift based assignment, quality = 0.256, support = 2.45, residual support = 37.1: * O T HG3 LYS+ 20 - HE3 LYS+ 20 3.32 +/- 0.50 100.000% *100.0000% (0.26 10.0 10.00 2.45 37.08) = 100.000% kept Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 1666 (0.94, 2.97, 42.26 ppm): 30 chemical-shift based assignments, quality = 0.469, support = 0.0298, residual support = 0.02: QG2 ILE 29 - HE3 LYS+ 113 16.53 +/- 5.13 1.734% * 17.7682% (0.46 0.12 0.02) = 10.246% kept QG2 VAL 105 - HE2 LYS+ 117 16.37 +/- 5.52 6.534% * 3.7462% (0.56 0.02 0.02) = 8.137% kept QG1 VAL 105 - HE3 LYS+ 113 12.78 +/- 4.40 4.819% * 4.4629% (0.67 0.02 0.02) = 7.150% kept QG2 VAL 62 - HE3 LYS+ 55 10.83 +/- 4.13 9.426% * 2.2584% (0.34 0.02 0.02) = 7.077% kept HG3 LYS+ 110 - HE3 LYS+ 113 11.96 +/- 3.12 6.074% * 3.4107% (0.51 0.02 0.02) = 6.888% kept QG2 VAL 105 - HE3 LYS+ 113 13.04 +/- 4.15 4.148% * 4.4234% (0.66 0.02 0.02) = 6.100% kept QG2 ILE 29 - HE3 LYS+ 55 8.61 +/- 2.36 9.149% * 1.8573% (0.28 0.02 0.02) = 5.649% kept QG1 VAL 105 - HE3 LYS+ 55 13.40 +/- 4.17 6.081% * 2.7038% (0.40 0.02 0.02) = 5.466% kept QG2 VAL 105 - HE3 LYS+ 55 13.63 +/- 4.36 5.167% * 2.6799% (0.40 0.02 0.02) = 4.604% kept QD1 LEU 17 - HE3 LYS+ 113 17.81 +/- 5.72 2.796% * 4.4530% (0.67 0.02 0.02) = 4.139% kept QG1 VAL 105 - HE2 LYS+ 117 16.50 +/- 5.31 2.948% * 3.7796% (0.56 0.02 0.02) = 3.704% kept QG2 VAL 80 - HE2 LYS+ 117 20.39 +/- 8.18 3.189% * 2.4450% (0.37 0.02 0.02) = 2.592% kept QD1 LEU 17 - HE3 LYS+ 55 11.72 +/- 3.19 2.870% * 2.6978% (0.40 0.02 0.02) = 2.574% kept QG2 VAL 99 - HE3 LYS+ 55 9.30 +/- 3.22 9.215% * 0.8345% (0.12 0.02 0.02) = 2.557% kept QG2 VAL 62 - HE3 LYS+ 113 17.57 +/- 6.31 2.016% * 3.7278% (0.56 0.02 0.02) = 2.498% kept QG2 VAL 73 - HE3 LYS+ 113 21.25 +/- 6.14 2.290% * 3.2408% (0.48 0.02 0.02) = 2.467% kept HG3 LYS+ 110 - HE2 LYS+ 117 18.00 +/- 4.43 2.458% * 2.8885% (0.43 0.02 0.02) = 2.360% kept HG12 ILE 68 - HE3 LYS+ 113 21.88 +/- 7.07 1.615% * 3.7278% (0.56 0.02 0.02) = 2.002% kept HG12 ILE 68 - HE2 LYS+ 117 23.53 +/- 5.97 1.737% * 3.1570% (0.47 0.02 0.02) = 1.823% kept QD1 LEU 17 - HE2 LYS+ 117 17.23 +/- 5.93 1.420% * 3.7712% (0.56 0.02 0.02) = 1.781% kept QG2 ILE 29 - HE2 LYS+ 117 16.35 +/- 5.92 1.969% * 2.5962% (0.39 0.02 0.02) = 1.700% kept QG2 VAL 62 - HE2 LYS+ 117 17.40 +/- 6.41 1.493% * 3.1570% (0.47 0.02 0.02) = 1.567% kept HG3 LYS+ 110 - HE3 LYS+ 55 16.23 +/- 4.72 1.939% * 2.0663% (0.31 0.02 0.02) = 1.332% kept QG2 VAL 73 - HE2 LYS+ 117 22.37 +/- 5.12 1.247% * 2.7446% (0.41 0.02 0.02) = 1.138% kept QG2 VAL 99 - HE3 LYS+ 113 15.44 +/- 5.12 2.161% * 1.3775% (0.21 0.02 0.02) = 0.989% kept QG2 VAL 80 - HE3 LYS+ 113 22.31 +/- 7.28 0.979% * 2.8871% (0.43 0.02 0.02) = 0.939% kept HG12 ILE 68 - HE3 LYS+ 55 16.55 +/- 4.30 1.083% * 2.2584% (0.34 0.02 0.02) = 0.813% kept QG2 VAL 99 - HE2 LYS+ 117 16.56 +/- 4.76 1.842% * 1.1666% (0.17 0.02 0.02) = 0.714% kept QG2 VAL 73 - HE3 LYS+ 55 17.42 +/- 3.93 0.836% * 1.9634% (0.29 0.02 0.02) = 0.546% kept QG2 VAL 80 - HE3 LYS+ 55 17.72 +/- 3.05 0.766% * 1.7491% (0.26 0.02 0.02) = 0.445% kept Distance limit 3.61 A violated in 10 structures by 1.59 A, kept. Not enough support, support cutoff is 0.27 Peak unassigned. Peak 1667 (0.93, 2.87, 42.07 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1669 (0.73, 3.00, 42.26 ppm): 27 chemical-shift based assignments, quality = 0.747, support = 0.0541, residual support = 0.02: QG2 VAL 65 - HE3 LYS+ 55 8.76 +/- 3.81 13.207% * 16.8895% (0.88 0.08 0.02) = 46.227% kept QG2 ILE 48 - HE3 LYS+ 55 8.70 +/- 3.27 14.113% * 2.7819% (0.59 0.02 0.02) = 8.137% kept HG3 LYS+ 66 - HE3 LYS+ 55 15.13 +/- 4.49 2.351% * 16.1109% (0.75 0.09 0.02) = 7.849% kept QG2 ILE 101 - HE3 LYS+ 55 9.98 +/- 3.47 10.672% * 2.1923% (0.47 0.02 0.02) = 4.848% kept QG2 VAL 65 - HE3 LYS+ 113 15.25 +/- 6.31 5.264% * 3.5069% (0.75 0.02 0.02) = 3.826% kept QG2 ILE 48 - HE3 LYS+ 113 15.93 +/- 6.78 7.736% * 2.3517% (0.50 0.02 0.02) = 3.770% kept QG2 ILE 48 - HE2 LYS+ 117 15.86 +/- 6.71 7.097% * 2.1374% (0.46 0.02 0.02) = 3.144% kept HG3 LYS+ 44 - HE3 LYS+ 55 15.23 +/- 4.42 3.749% * 3.4960% (0.75 0.02 0.02) = 2.716% kept QD1 ILE 68 - HE3 LYS+ 55 13.29 +/- 3.94 2.761% * 4.1854% (0.89 0.02 0.02) = 2.395% kept QD1 ILE 68 - HE2 LYS+ 117 19.32 +/- 4.93 3.466% * 3.2157% (0.69 0.02 0.02) = 2.310% kept QG2 VAL 65 - HE2 LYS+ 117 16.89 +/- 5.24 2.957% * 3.1873% (0.68 0.02 0.02) = 1.954% kept QG1 VAL 40 - HE3 LYS+ 55 15.81 +/- 3.49 2.058% * 4.1761% (0.89 0.02 0.02) = 1.782% kept QD1 ILE 68 - HE3 LYS+ 113 17.87 +/- 5.95 2.286% * 3.5382% (0.75 0.02 0.02) = 1.676% kept QG2 ILE 101 - HE3 LYS+ 113 13.63 +/- 4.59 3.226% * 1.8533% (0.40 0.02 0.02) = 1.239% kept HG LEU 74 - HE3 LYS+ 55 17.48 +/- 3.97 1.818% * 3.0392% (0.65 0.02 0.02) = 1.145% kept QG1 VAL 40 - HE2 LYS+ 117 20.26 +/- 5.65 1.622% * 3.2086% (0.68 0.02 0.02) = 1.078% kept HG3 LYS+ 66 - HE3 LYS+ 113 21.34 +/- 7.54 1.513% * 2.9554% (0.63 0.02 0.02) = 0.927% kept QG2 ILE 101 - HE2 LYS+ 117 16.57 +/- 4.52 2.482% * 1.6844% (0.36 0.02 0.02) = 0.867% kept HG3 LYS+ 44 - HE2 LYS+ 117 21.78 +/- 6.37 1.472% * 2.6860% (0.57 0.02 0.02) = 0.820% kept HG LEU 74 - HE2 LYS+ 117 23.49 +/- 7.20 1.204% * 2.3351% (0.50 0.02 0.02) = 0.583% kept QG2 THR 96 - HE2 LYS+ 117 20.14 +/- 7.14 3.385% * 0.8019% (0.17 0.02 0.02) = 0.563% kept QG1 VAL 40 - HE3 LYS+ 113 20.65 +/- 5.74 0.692% * 3.5304% (0.75 0.02 0.02) = 0.506% kept QG2 THR 96 - HE3 LYS+ 55 15.26 +/- 3.07 2.088% * 1.0436% (0.22 0.02 0.02) = 0.452% kept HG3 LYS+ 66 - HE2 LYS+ 117 22.62 +/- 5.85 0.685% * 2.6860% (0.57 0.02 0.02) = 0.381% kept HG3 LYS+ 44 - HE3 LYS+ 113 22.23 +/- 6.86 0.603% * 2.9554% (0.63 0.02 0.02) = 0.369% kept HG LEU 74 - HE3 LYS+ 113 23.64 +/- 6.59 0.471% * 2.5693% (0.55 0.02 0.02) = 0.251% kept QG2 THR 96 - HE3 LYS+ 113 19.63 +/- 6.28 1.022% * 0.8823% (0.19 0.02 0.02) = 0.187% kept Distance limit 3.92 A violated in 8 structures by 1.55 A, kept. Not enough support, support cutoff is 0.27 Peak unassigned. Peak 1670 (0.69, 2.62, 41.87 ppm): 10 chemical-shift based assignments, quality = 0.238, support = 3.24, residual support = 42.4: T QD1 ILE 19 - HE3 LYS+ 20 7.69 +/- 1.25 10.452% * 82.2067% (0.24 10.00 3.49 46.43) = 78.605% kept HG12 ILE 19 - HE3 LYS+ 20 8.41 +/- 1.69 8.912% * 14.2078% (0.22 1.00 3.87 46.43) = 11.583% kept QG2 VAL 94 - HE3 LYS+ 20 4.20 +/- 1.42 36.005% * 2.1582% (0.23 1.00 0.56 6.26) = 7.109% kept * QG2 THR 96 - HE3 LYS+ 20 5.20 +/- 1.52 27.432% * 1.0290% (0.22 1.00 0.28 3.14) = 2.582% kept QG2 ILE 101 - HE3 LYS+ 20 10.58 +/- 2.60 9.600% * 0.0892% (0.26 1.00 0.02 0.02) = 0.078% QG2 ILE 68 - HE3 LYS+ 20 11.85 +/- 2.02 2.362% * 0.0766% (0.23 1.00 0.02 0.02) = 0.017% QG1 VAL 65 - HE3 LYS+ 20 14.08 +/- 1.77 1.389% * 0.0867% (0.26 1.00 0.02 0.02) = 0.011% QG2 ILE 48 - HE3 LYS+ 20 15.33 +/- 1.14 0.900% * 0.0893% (0.26 1.00 0.02 0.02) = 0.007% HG LEU 74 - HE3 LYS+ 20 13.26 +/- 2.37 2.043% * 0.0283% (0.08 1.00 0.02 0.02) = 0.005% QG1 VAL 62 - HE3 LYS+ 20 16.72 +/- 2.89 0.905% * 0.0283% (0.08 1.00 0.02 0.02) = 0.002% Distance limit 4.08 A violated in 0 structures by 0.16 A, kept. Peak 1671 (0.69, 1.57, 42.22 ppm): 20 chemical-shift based assignments, quality = 0.867, support = 6.36, residual support = 122.5: O HG12 ILE 19 - HB ILE 19 2.64 +/- 0.19 39.041% * 45.4373% (0.83 10.0 5.72 122.93) = 52.976% kept * O QD1 ILE 19 - HB ILE 19 2.92 +/- 0.43 31.097% * 50.2159% (0.91 10.0 7.14 122.93) = 46.635% kept QG2 VAL 94 - HB ILE 19 6.36 +/- 0.79 3.186% * 3.9137% (0.86 1.0 1.66 0.38) = 0.372% kept QG2 VAL 94 - HB3 LEU 90 7.05 +/- 2.82 17.011% * 0.0174% (0.32 1.0 0.02 0.02) = 0.009% QG2 THR 96 - HB ILE 19 7.85 +/- 0.61 1.518% * 0.0416% (0.76 1.0 0.02 1.58) = 0.002% QD1 ILE 19 - HB3 LEU 90 9.40 +/- 3.22 1.993% * 0.0185% (0.34 1.0 0.02 0.02) = 0.001% QG1 VAL 65 - HB ILE 19 10.55 +/- 1.46 0.730% * 0.0502% (0.91 1.0 0.02 0.02) = 0.001% QG2 ILE 101 - HB ILE 19 11.45 +/- 1.50 0.602% * 0.0524% (0.95 1.0 0.02 0.02) = 0.001% QG2 ILE 48 - HB ILE 19 11.14 +/- 0.80 0.527% * 0.0532% (0.97 1.0 0.02 0.02) = 0.001% QG2 ILE 68 - HB ILE 19 11.25 +/- 0.83 0.517% * 0.0472% (0.86 1.0 0.02 0.02) = 0.001% HG LEU 74 - HB ILE 19 9.10 +/- 1.44 1.131% * 0.0151% (0.27 1.0 0.02 0.02) = 0.001% HG12 ILE 19 - HB3 LEU 90 11.28 +/- 3.50 0.924% * 0.0167% (0.30 1.0 0.02 0.02) = 0.000% QG1 VAL 62 - HB ILE 19 12.35 +/- 2.70 0.622% * 0.0186% (0.34 1.0 0.02 0.02) = 0.000% QG2 THR 96 - HB3 LEU 90 12.48 +/- 1.74 0.383% * 0.0153% (0.28 1.0 0.02 0.02) = 0.000% QG2 ILE 101 - HB3 LEU 90 18.82 +/- 3.59 0.158% * 0.0193% (0.35 1.0 0.02 0.02) = 0.000% QG2 ILE 48 - HB3 LEU 90 19.15 +/- 3.23 0.133% * 0.0196% (0.36 1.0 0.02 0.02) = 0.000% QG1 VAL 65 - HB3 LEU 90 19.75 +/- 2.77 0.108% * 0.0185% (0.34 1.0 0.02 0.02) = 0.000% QG2 ILE 68 - HB3 LEU 90 19.21 +/- 2.22 0.105% * 0.0174% (0.32 1.0 0.02 0.02) = 0.000% HG LEU 74 - HB3 LEU 90 19.50 +/- 3.55 0.123% * 0.0056% (0.10 1.0 0.02 0.02) = 0.000% QG1 VAL 62 - HB3 LEU 90 21.61 +/- 3.35 0.091% * 0.0068% (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 1672 (0.02, 1.57, 42.22 ppm): 2 chemical-shift based assignments, quality = 0.961, support = 6.43, residual support = 122.9: * O QG2 ILE 19 - HB ILE 19 2.11 +/- 0.02 98.726% * 99.9586% (0.96 10.0 6.43 122.93) = 99.999% kept QG2 ILE 19 - HB3 LEU 90 10.57 +/- 2.63 1.274% * 0.0414% (0.40 1.0 0.02 0.02) = 0.001% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 1674 (8.88, 1.62, 41.82 ppm): 3 chemical-shift based assignments, quality = 0.638, support = 7.21, residual support = 117.5: * O HN ILE 68 - HB ILE 68 2.76 +/- 0.32 98.158% * 99.8373% (0.64 10.0 7.21 117.53) = 99.999% kept HN GLN 102 - HB ILE 68 11.84 +/- 1.14 1.614% * 0.0224% (0.14 1.0 0.02 0.02) = 0.000% HN ASP- 36 - HB ILE 68 21.26 +/- 0.89 0.228% * 0.1403% (0.90 1.0 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 1675 (7.35, 2.80, 41.80 ppm): 14 chemical-shift based assignments, quality = 0.55, support = 2.91, residual support = 32.7: QE PHE 34 - HE3 LYS+ 32 3.72 +/- 0.59 35.944% * 28.9345% (0.63 2.30 33.33) = 47.455% kept * HZ PHE 34 - HE3 LYS+ 32 5.46 +/- 0.78 15.149% * 46.4923% (0.63 3.70 33.33) = 32.138% kept QD PHE 34 - HE3 LYS+ 32 4.47 +/- 1.10 25.415% * 16.0218% (0.24 3.33 33.33) = 18.580% kept HE22 GLN 102 - HE3 LYS+ 111 13.89 +/- 6.85 5.350% * 6.0080% (0.38 0.79 0.02) = 1.467% kept HZ2 TRP 51 - HE3 LYS+ 111 14.62 +/- 5.85 5.211% * 1.2079% (0.67 0.09 0.02) = 0.287% kept HN VAL 47 - HE3 LYS+ 32 9.39 +/- 2.09 6.863% * 0.0770% (0.19 0.02 0.02) = 0.024% HZ2 TRP 51 - HE3 LYS+ 32 14.75 +/- 2.87 1.276% * 0.2512% (0.63 0.02 0.02) = 0.015% QE PHE 34 - HE3 LYS+ 111 18.55 +/- 5.27 1.004% * 0.2690% (0.67 0.02 0.02) = 0.012% HZ PHE 34 - HE3 LYS+ 111 20.31 +/- 5.64 0.684% * 0.2690% (0.67 0.02 0.02) = 0.008% QD PHE 34 - HE3 LYS+ 111 19.85 +/- 5.73 0.867% * 0.1030% (0.26 0.02 0.02) = 0.004% HE22 GLN 102 - HE3 LYS+ 32 20.46 +/- 4.45 0.517% * 0.1422% (0.35 0.02 0.02) = 0.003% HN VAL 47 - HE3 LYS+ 111 19.53 +/- 5.04 0.838% * 0.0825% (0.21 0.02 0.02) = 0.003% HN ARG+ 84 - HE3 LYS+ 32 15.53 +/- 2.37 0.608% * 0.0685% (0.17 0.02 0.02) = 0.002% HN ARG+ 84 - HE3 LYS+ 111 26.00 +/- 6.70 0.274% * 0.0733% (0.18 0.02 0.02) = 0.001% Distance limit 3.99 A violated in 0 structures by 0.02 A, kept. Peak 1676 (4.98, 1.63, 41.87 ppm): 4 chemical-shift based assignments, quality = 0.656, support = 5.4, residual support = 109.7: * O HA ILE 68 - HB ILE 68 2.96 +/- 0.07 67.542% * 74.7361% (0.64 10.0 5.60 117.53) = 92.703% kept HA SER 69 - HB ILE 68 4.93 +/- 0.35 15.282% * 17.2029% (0.94 1.0 3.16 14.79) = 4.828% kept HA MET 97 - HB ILE 68 5.60 +/- 1.19 16.849% * 7.9779% (0.61 1.0 2.27 0.36) = 2.469% kept HA PRO 31 - HB ILE 68 18.17 +/- 1.75 0.327% * 0.0831% (0.71 1.0 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 1679 (3.74, 1.16, 41.79 ppm): 4 chemical-shift based assignments, quality = 0.874, support = 4.89, residual support = 200.3: * O T HA LEU 43 - HB2 LEU 43 2.64 +/- 0.12 96.323% * 99.1428% (0.87 10.0 10.00 4.89 200.30) = 99.977% kept T HA LEU 43 - HB2 LEU 74 8.43 +/- 0.48 3.107% * 0.6891% (0.61 1.0 10.00 0.02 0.02) = 0.022% HD3 PRO 104 - HB2 LEU 43 19.57 +/- 2.39 0.282% * 0.0991% (0.87 1.0 1.00 0.02 0.02) = 0.000% HD3 PRO 104 - HB2 LEU 74 19.77 +/- 2.69 0.288% * 0.0689% (0.61 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 1682 (2.81, 2.80, 41.87 ppm): 2 diagonal assignments: * HE3 LYS+ 111 - HE3 LYS+ 111 (0.97) kept HE3 LYS+ 32 - HE3 LYS+ 32 (0.93) kept Peak 1683 (2.73, 2.73, 41.82 ppm): 1 diagonal assignment: * HB3 ASP- 115 - HB3 ASP- 115 (0.93) kept Peak 1684 (2.72, 2.54, 41.72 ppm): 3 chemical-shift based assignments, quality = 0.835, support = 2.0, residual support = 19.0: * O HB3 ASP- 115 - HB2 ASP- 115 1.75 +/- 0.00 99.453% * 99.8496% (0.84 10.0 2.00 19.05) = 100.000% kept HE3 LYS+ 120 - HB2 ASP- 115 12.79 +/- 2.92 0.444% * 0.0355% (0.30 1.0 0.02 0.02) = 0.000% HB3 PHE 21 - HB2 ASP- 115 20.07 +/- 4.88 0.103% * 0.1149% (0.96 1.0 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1687 (2.62, 2.62, 41.91 ppm): 1 diagonal assignment: * HE3 LYS+ 20 - HE3 LYS+ 20 (0.38) kept Peak 1688 (2.55, 2.73, 41.78 ppm): 3 chemical-shift based assignments, quality = 0.54, support = 2.0, residual support = 19.0: * O T HB2 ASP- 115 - HB3 ASP- 115 1.75 +/- 0.00 98.522% * 99.9292% (0.54 10.0 10.00 2.00 19.05) = 99.999% kept HG2 PRO 112 - HB3 ASP- 115 10.42 +/- 3.01 1.367% * 0.0435% (0.24 1.0 1.00 0.02 0.02) = 0.001% HB2 ASP- 36 - HB3 ASP- 115 29.09 +/-11.23 0.111% * 0.0272% (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 1694 (2.11, 1.16, 41.76 ppm): 28 chemical-shift based assignments, quality = 0.871, support = 5.29, residual support = 199.6: * O T HB3 LEU 43 - HB2 LEU 43 1.75 +/- 0.00 87.855% * 86.6230% (0.87 10.0 10.00 5.30 200.30) = 99.546% kept HB3 GLU- 75 - HB2 LEU 74 6.07 +/- 0.69 2.791% * 11.6830% (0.61 1.0 1.00 3.85 40.06) = 0.427% kept T HB3 LEU 43 - HB2 LEU 74 5.75 +/- 0.58 2.847% * 0.6285% (0.63 1.0 10.00 0.02 0.02) = 0.023% HB VAL 65 - HB2 LEU 43 8.23 +/- 1.62 1.292% * 0.0662% (0.67 1.0 1.00 0.02 0.02) = 0.001% HB VAL 65 - HB2 LEU 74 9.57 +/- 1.57 1.246% * 0.0480% (0.48 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 75 - HB2 LEU 43 10.50 +/- 1.36 0.647% * 0.0837% (0.84 1.0 1.00 0.02 0.02) = 0.001% HG2 GLU- 45 - HB2 LEU 43 8.27 +/- 0.53 0.871% * 0.0422% (0.42 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 45 - HB2 LEU 74 10.99 +/- 1.28 0.414% * 0.0306% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 56 - HB2 LEU 43 16.12 +/- 2.76 0.161% * 0.0777% (0.78 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HB2 LEU 43 17.80 +/- 4.80 0.125% * 0.0741% (0.75 1.0 1.00 0.02 0.02) = 0.000% HB VAL 87 - HB2 LEU 43 17.48 +/- 2.05 0.102% * 0.0800% (0.80 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 56 - HB2 LEU 74 19.38 +/- 2.98 0.085% * 0.0564% (0.57 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 28 - HB2 LEU 43 12.91 +/- 1.03 0.235% * 0.0193% (0.19 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HB2 LEU 74 19.94 +/- 4.77 0.081% * 0.0538% (0.54 1.0 1.00 0.02 0.02) = 0.000% HB VAL 105 - HB2 LEU 43 20.27 +/- 2.51 0.068% * 0.0595% (0.60 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 110 - HB2 LEU 43 19.77 +/- 5.16 0.118% * 0.0295% (0.30 1.0 1.00 0.02 0.02) = 0.000% HB VAL 87 - HB2 LEU 74 20.60 +/- 1.62 0.058% * 0.0580% (0.58 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 110 - HB2 LEU 43 20.52 +/- 5.83 0.129% * 0.0241% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB VAL 105 - HB2 LEU 74 20.90 +/- 2.69 0.065% * 0.0432% (0.43 1.0 1.00 0.02 0.02) = 0.000% HB2 MET 118 - HB2 LEU 43 24.18 +/- 5.82 0.054% * 0.0490% (0.49 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 110 - HB2 LEU 74 21.75 +/- 6.11 0.119% * 0.0214% (0.22 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 110 - HB2 LEU 74 22.25 +/- 7.02 0.137% * 0.0175% (0.18 1.0 1.00 0.02 0.02) = 0.000% HG2 GLN 16 - HB2 LEU 43 14.35 +/- 1.21 0.171% * 0.0117% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 28 - HB2 LEU 74 16.34 +/- 1.48 0.120% * 0.0140% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB VAL 125 - HB2 LEU 43 28.41 +/- 9.22 0.045% * 0.0356% (0.36 1.0 1.00 0.02 0.02) = 0.000% HB VAL 125 - HB2 LEU 74 30.74 +/- 9.84 0.060% * 0.0258% (0.26 1.0 1.00 0.02 0.02) = 0.000% HB2 MET 118 - HB2 LEU 74 27.01 +/- 5.64 0.034% * 0.0356% (0.36 1.0 1.00 0.02 0.02) = 0.000% HG2 GLN 16 - HB2 LEU 74 19.40 +/- 1.83 0.072% * 0.0085% (0.09 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 1696 (1.59, 2.80, 41.88 ppm): 16 chemical-shift based assignments, quality = 0.904, support = 2.44, residual support = 44.7: * O HD3 LYS+ 32 - HE3 LYS+ 32 2.61 +/- 0.18 40.634% * 80.4962% (0.91 10.0 2.11 44.93) = 82.951% kept HB3 LYS+ 32 - HE3 LYS+ 32 2.77 +/- 0.78 40.361% * 16.1869% (0.88 1.0 4.14 44.93) = 16.569% kept HG2 LYS+ 110 - HE3 LYS+ 111 8.31 +/- 1.74 6.608% * 2.8101% (0.61 1.0 1.05 0.02) = 0.471% kept HG LEU 17 - HE3 LYS+ 32 7.05 +/- 1.56 6.418% * 0.0194% (0.22 1.0 0.02 2.83) = 0.003% HB3 PRO 52 - HE3 LYS+ 111 16.25 +/- 6.70 1.231% * 0.0666% (0.75 1.0 0.02 0.02) = 0.002% HB3 PRO 52 - HE3 LYS+ 32 12.37 +/- 2.20 0.675% * 0.0698% (0.79 1.0 0.02 0.02) = 0.001% HB ILE 19 - HE3 LYS+ 32 8.47 +/- 1.20 1.439% * 0.0217% (0.25 1.0 0.02 2.52) = 0.001% HB3 LYS+ 32 - HE3 LYS+ 111 22.14 +/- 7.27 0.201% * 0.0745% (0.84 1.0 0.02 0.02) = 0.000% HD3 LYS+ 32 - HE3 LYS+ 111 21.89 +/- 6.68 0.162% * 0.0767% (0.87 1.0 0.02 0.02) = 0.000% HD3 LYS+ 60 - HE3 LYS+ 111 18.98 +/- 8.03 0.798% * 0.0146% (0.16 1.0 0.02 0.02) = 0.000% HG2 LYS+ 110 - HE3 LYS+ 32 22.39 +/- 6.25 0.201% * 0.0564% (0.64 1.0 0.02 0.02) = 0.000% HG LEU 17 - HE3 LYS+ 111 19.39 +/- 6.03 0.549% * 0.0185% (0.21 1.0 0.02 0.02) = 0.000% HB ILE 19 - HE3 LYS+ 111 20.14 +/- 5.68 0.425% * 0.0207% (0.23 1.0 0.02 0.02) = 0.000% HD3 LYS+ 60 - HE3 LYS+ 32 18.58 +/- 3.07 0.179% * 0.0153% (0.17 1.0 0.02 0.02) = 0.000% HG3 LYS+ 78 - HE3 LYS+ 32 21.18 +/- 1.71 0.082% * 0.0269% (0.30 1.0 0.02 0.02) = 0.000% HG3 LYS+ 78 - HE3 LYS+ 111 28.92 +/- 5.81 0.040% * 0.0257% (0.29 1.0 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 1697 (1.63, 2.10, 41.79 ppm): 10 chemical-shift based assignments, quality = 0.782, support = 5.26, residual support = 200.3: * O T HG LEU 43 - HB3 LEU 43 2.52 +/- 0.26 92.838% * 99.3528% (0.78 10.0 10.00 5.26 200.30) = 99.994% kept HB ILE 68 - HB3 LEU 43 10.37 +/- 0.69 1.505% * 0.0994% (0.78 1.0 1.00 0.02 0.02) = 0.002% HG3 LYS+ 78 - HB3 LEU 43 11.27 +/- 1.22 1.362% * 0.0695% (0.55 1.0 1.00 0.02 0.02) = 0.001% HG LEU 23 - HB3 LEU 43 13.04 +/- 0.69 0.760% * 0.1083% (0.85 1.0 1.00 0.02 0.02) = 0.001% HG2 ARG+ 22 - HB3 LEU 43 13.13 +/- 1.10 0.763% * 0.0875% (0.69 1.0 1.00 0.02 0.02) = 0.001% HG12 ILE 101 - HB3 LEU 43 14.02 +/- 1.36 0.609% * 0.1027% (0.81 1.0 1.00 0.02 0.02) = 0.001% HG3 ARG+ 84 - HB3 LEU 43 10.55 +/- 0.86 1.437% * 0.0286% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB VAL 122 - HB3 LEU 43 25.11 +/- 7.52 0.177% * 0.0994% (0.78 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 110 - HB3 LEU 43 21.78 +/- 5.33 0.225% * 0.0318% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HB3 LEU 43 16.99 +/- 0.62 0.324% * 0.0201% (0.16 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 1698 (1.44, 2.75, 41.95 ppm): 14 chemical-shift based assignments, quality = 0.297, support = 0.02, residual support = 0.02: HG3 LYS+ 113 - HB3 ASP- 115 8.39 +/- 1.61 22.605% * 10.9538% (0.35 0.02 0.02) = 29.761% kept HD3 LYS+ 113 - HB3 ASP- 115 8.76 +/- 2.15 21.738% * 9.9114% (0.31 0.02 0.02) = 25.896% kept HG3 LYS+ 55 - HB3 ASP- 115 17.82 +/- 7.03 5.920% * 10.2930% (0.32 0.02 0.02) = 7.324% kept HG2 PRO 59 - HB3 ASP- 115 18.44 +/- 7.27 7.674% * 6.7180% (0.21 0.02 0.02) = 6.197% kept HG LEU 90 - HB3 ASP- 115 26.36 +/-10.53 4.169% * 11.8661% (0.37 0.02 0.02) = 5.945% kept QB ALA 91 - HB3 ASP- 115 22.59 +/- 9.53 6.260% * 7.6762% (0.24 0.02 0.02) = 5.776% kept HG3 LYS+ 60 - HB3 ASP- 115 20.42 +/- 7.55 6.290% * 6.7180% (0.21 0.02 0.02) = 5.079% kept HG3 ARG+ 22 - HB3 ASP- 115 20.73 +/- 5.58 3.580% * 10.2930% (0.32 0.02 0.02) = 4.429% kept HG3 PRO 52 - HB3 ASP- 115 17.93 +/- 7.18 11.637% * 2.3483% (0.07 0.02 0.02) = 3.285% kept QG2 THR 38 - HB3 ASP- 115 20.01 +/- 6.36 3.162% * 8.6166% (0.27 0.02 0.02) = 3.275% kept HG13 ILE 48 - HB3 ASP- 115 20.69 +/- 6.13 2.629% * 4.4535% (0.14 0.02 0.02) = 1.407% kept HD3 LYS+ 44 - HB3 ASP- 115 24.70 +/- 4.48 1.164% * 6.2430% (0.20 0.02 0.02) = 0.873% kept QB ALA 37 - HB3 ASP- 115 24.02 +/- 7.46 1.867% * 2.0781% (0.07 0.02 0.02) = 0.466% kept HB3 LEU 67 - HB3 ASP- 115 23.91 +/- 5.32 1.304% * 1.8309% (0.06 0.02 0.02) = 0.287% kept Distance limit 3.19 A violated in 19 structures by 3.64 A, eliminated. Peak unassigned. Peak 1699 (1.39, 2.62, 42.03 ppm): 11 chemical-shift based assignments, quality = 0.677, support = 1.45, residual support = 37.1: * O HD3 LYS+ 20 - HE3 LYS+ 20 2.79 +/- 0.25 53.502% * 94.5712% (0.69 10.0 1.39 37.08) = 97.073% kept HB3 LYS+ 20 - HE3 LYS+ 20 3.76 +/- 1.00 32.037% * 4.7309% (0.14 1.0 3.46 37.08) = 2.908% kept QB ALA 93 - HE3 LYS+ 20 8.22 +/- 2.16 5.400% * 0.1005% (0.51 1.0 0.02 0.02) = 0.010% QB ALA 11 - HE3 LYS+ 20 9.41 +/- 3.15 6.236% * 0.0308% (0.16 1.0 0.02 0.02) = 0.004% HG13 ILE 68 - HE3 LYS+ 20 12.98 +/- 1.87 0.629% * 0.1200% (0.61 1.0 0.02 0.02) = 0.001% HG LEU 67 - HE3 LYS+ 20 12.37 +/- 1.47 0.705% * 0.0950% (0.49 1.0 0.02 0.02) = 0.001% HG13 ILE 100 - HE3 LYS+ 20 15.27 +/- 1.86 0.383% * 0.1005% (0.51 1.0 0.02 0.02) = 0.001% QG2 THR 39 - HE3 LYS+ 20 15.18 +/- 1.11 0.362% * 0.0950% (0.49 1.0 0.02 0.02) = 0.001% QB ALA 37 - HE3 LYS+ 20 16.52 +/- 1.50 0.298% * 0.0673% (0.34 1.0 0.02 0.02) = 0.000% HG2 LYS+ 78 - HE3 LYS+ 20 18.27 +/- 2.21 0.229% * 0.0673% (0.34 1.0 0.02 0.02) = 0.000% HD3 LYS+ 44 - HE3 LYS+ 20 17.84 +/- 1.68 0.219% * 0.0213% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 1701 (1.20, 1.28, 41.97 ppm): 6 chemical-shift based assignments, quality = 0.387, support = 5.43, residual support = 181.8: * O HB2 LEU 74 - HB3 LEU 74 1.75 +/- 0.00 76.948% * 87.3209% (0.38 10.0 5.54 187.54) = 96.364% kept HB2 LEU 67 - HB3 LEU 74 4.05 +/- 1.43 20.267% * 12.5064% (0.45 1.0 2.46 29.63) = 3.635% kept HB2 LEU 43 - HB3 LEU 74 6.37 +/- 0.78 1.897% * 0.0277% (0.12 1.0 0.02 0.02) = 0.001% HB3 ARG+ 22 - HB3 LEU 74 12.55 +/- 1.74 0.251% * 0.0738% (0.32 1.0 0.02 0.02) = 0.000% HG12 ILE 100 - HB3 LEU 74 11.12 +/- 3.18 0.533% * 0.0314% (0.14 1.0 0.02 0.02) = 0.000% QG2 THR 106 - HB3 LEU 74 17.69 +/- 3.00 0.105% * 0.0399% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 1705 (1.17, 2.10, 41.75 ppm): 5 chemical-shift based assignments, quality = 0.843, support = 5.3, residual support = 200.3: * O T HB2 LEU 43 - HB3 LEU 43 1.75 +/- 0.00 96.144% * 99.0775% (0.84 10.0 10.00 5.30 200.30) = 99.977% kept T HB2 LEU 74 - HB3 LEU 43 5.75 +/- 0.58 3.115% * 0.6866% (0.58 1.0 10.00 0.02 0.02) = 0.022% HG3 PRO 59 - HB3 LEU 43 13.38 +/- 1.81 0.274% * 0.0965% (0.82 1.0 1.00 0.02 0.02) = 0.000% QB ALA 33 - HB3 LEU 43 11.46 +/- 0.49 0.350% * 0.0448% (0.38 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 106 - HB3 LEU 43 18.14 +/- 3.14 0.116% * 0.0946% (0.81 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 1706 (0.87, 1.17, 41.85 ppm): 14 chemical-shift based assignments, quality = 0.205, support = 5.03, residual support = 30.7: QG2 VAL 40 - HB2 LEU 74 3.16 +/- 0.85 49.316% * 36.2192% (0.14 6.30 38.50) = 65.470% kept QG1 VAL 80 - HB2 LEU 43 5.21 +/- 0.78 15.693% * 39.4945% (0.41 2.40 8.10) = 22.716% kept * QG2 VAL 40 - HB2 LEU 43 5.03 +/- 0.65 16.129% * 19.3291% (0.15 3.13 31.75) = 11.427% kept QG2 ILE 100 - HB2 LEU 74 8.92 +/- 2.03 6.610% * 0.7053% (0.87 0.02 0.02) = 0.171% kept QG2 ILE 100 - HB2 LEU 43 9.37 +/- 1.38 4.026% * 0.7561% (0.94 0.02 0.02) = 0.112% kept QG1 VAL 80 - HB2 LEU 74 7.57 +/- 1.31 4.223% * 0.3065% (0.38 0.02 0.02) = 0.047% QD1 LEU 90 - HB2 LEU 43 15.08 +/- 2.91 0.806% * 0.7379% (0.91 0.02 0.02) = 0.022% QD1 LEU 90 - HB2 LEU 74 18.29 +/- 3.14 0.362% * 0.6883% (0.85 0.02 0.02) = 0.009% QG2 VAL 125 - HB2 LEU 43 23.05 +/- 7.74 0.363% * 0.6109% (0.76 0.02 0.02) = 0.008% QG2 VAL 125 - HB2 LEU 74 24.99 +/- 8.37 0.347% * 0.5698% (0.70 0.02 0.02) = 0.007% QG2 VAL 13 - HB2 LEU 43 15.85 +/- 2.58 0.620% * 0.1780% (0.22 0.02 0.02) = 0.004% QG2 VAL 87 - HB2 LEU 43 14.35 +/- 1.68 0.833% * 0.1233% (0.15 0.02 0.02) = 0.004% QG2 VAL 87 - HB2 LEU 74 17.12 +/- 1.80 0.414% * 0.1150% (0.14 0.02 0.02) = 0.002% QG2 VAL 13 - HB2 LEU 74 20.12 +/- 2.73 0.260% * 0.1660% (0.21 0.02 0.02) = 0.002% Distance limit 3.74 A violated in 0 structures by 0.01 A, kept. Peak 1707 (0.75, 2.86, 42.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1708 (0.73, 2.76, 42.04 ppm): 10 chemical-shift based assignments, quality = 0.132, support = 0.02, residual support = 0.02: QG2 VAL 65 - HB3 ASP- 115 16.83 +/- 4.77 12.557% * 14.0039% (0.17 0.02 0.02) = 19.764% kept QG2 ILE 48 - HB3 ASP- 115 16.89 +/- 5.60 17.312% * 9.6607% (0.12 0.02 0.02) = 18.797% kept QG2 ILE 101 - HB3 ASP- 115 15.02 +/- 4.09 18.729% * 7.8185% (0.10 0.02 0.02) = 16.459% kept QD1 ILE 68 - HB3 ASP- 115 19.58 +/- 4.44 7.442% * 14.2551% (0.17 0.02 0.02) = 11.924% kept QG1 VAL 40 - HB3 ASP- 115 22.04 +/- 4.48 5.284% * 14.2868% (0.17 0.02 0.02) = 8.486% kept QG2 THR 96 - HB3 ASP- 115 20.20 +/- 6.83 13.653% * 3.9723% (0.05 0.02 0.02) = 6.096% kept HG3 LYS+ 66 - HB3 ASP- 115 23.42 +/- 5.32 4.190% * 11.4400% (0.14 0.02 0.02) = 5.388% kept HG3 LYS+ 44 - HB3 ASP- 115 23.77 +/- 5.08 3.963% * 11.4400% (0.14 0.02 0.02) = 5.096% kept HG LEU 74 - HB3 ASP- 115 25.06 +/- 5.73 3.892% * 10.9184% (0.13 0.02 0.02) = 4.776% kept QG1 VAL 65 - HB3 ASP- 115 17.21 +/- 5.23 12.976% * 2.2044% (0.03 0.02 0.02) = 3.215% kept Distance limit 3.79 A violated in 20 structures by 7.15 A, eliminated. Peak unassigned. Peak 1709 (0.73, 1.28, 41.94 ppm): 9 chemical-shift based assignments, quality = 0.583, support = 4.8, residual support = 149.6: * O HG LEU 74 - HB3 LEU 74 2.43 +/- 0.15 41.276% * 67.3114% (0.51 10.0 5.00 187.54) = 74.861% kept QG1 VAL 40 - HB3 LEU 74 2.72 +/- 0.88 37.935% * 23.3083% (0.81 1.0 4.35 38.50) = 23.824% kept QD1 ILE 68 - HB3 LEU 74 6.01 +/- 1.40 6.125% * 7.0131% (0.82 1.0 1.29 1.76) = 1.157% kept HG3 LYS+ 66 - HB3 LEU 74 7.42 +/- 1.37 2.321% * 2.0142% (0.77 1.0 0.39 1.25) = 0.126% kept HG3 LYS+ 44 - HB3 LEU 74 6.07 +/- 1.78 5.596% * 0.1024% (0.77 1.0 0.02 0.02) = 0.015% QG2 VAL 65 - HB3 LEU 74 9.13 +/- 1.84 4.876% * 0.1107% (0.84 1.0 0.02 0.02) = 0.015% QG2 ILE 48 - HB3 LEU 74 12.71 +/- 1.20 0.364% * 0.0699% (0.53 1.0 0.02 0.02) = 0.001% QG2 ILE 101 - HB3 LEU 74 12.25 +/- 1.71 0.467% * 0.0505% (0.38 1.0 0.02 0.02) = 0.001% QG2 THR 96 - HB3 LEU 74 9.70 +/- 1.80 1.040% * 0.0194% (0.15 1.0 0.02 0.02) = 0.001% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 1710 (0.74, 1.17, 41.89 ppm): 16 chemical-shift based assignments, quality = 0.58, support = 5.13, residual support = 131.7: O HG LEU 74 - HB2 LEU 74 2.47 +/- 0.17 30.695% * 43.7063% (0.43 10.0 5.54 187.54) = 63.628% kept QG1 VAL 40 - HB2 LEU 74 2.63 +/- 0.67 29.945% * 18.6180% (0.80 1.0 4.62 38.50) = 26.442% kept HG3 LYS+ 44 - HB2 LEU 43 4.41 +/- 0.83 6.802% * 22.5686% (0.95 1.0 4.71 26.37) = 7.281% kept QD1 ILE 68 - HB2 LEU 74 6.00 +/- 1.11 4.206% * 7.1462% (0.82 1.0 1.72 1.76) = 1.426% kept * QG1 VAL 40 - HB2 LEU 43 5.04 +/- 0.58 4.085% * 4.4096% (0.87 1.0 1.01 31.75) = 0.854% kept HG3 LYS+ 66 - HB2 LEU 74 7.08 +/- 1.00 2.131% * 2.8642% (0.88 1.0 0.65 1.25) = 0.289% kept QG2 VAL 65 - HB2 LEU 74 8.88 +/- 1.88 7.257% * 0.0867% (0.86 1.0 0.02 0.02) = 0.030% HG3 LYS+ 44 - HB2 LEU 74 5.90 +/- 1.67 4.145% * 0.0880% (0.88 1.0 0.02 0.02) = 0.017% HG LEU 74 - HB2 LEU 43 5.33 +/- 1.40 5.304% * 0.0476% (0.47 1.0 0.02 0.02) = 0.012% QG2 VAL 65 - HB2 LEU 43 7.87 +/- 1.50 1.734% * 0.0943% (0.94 1.0 0.02 0.02) = 0.008% QD1 ILE 68 - HB2 LEU 43 8.26 +/- 1.36 1.157% * 0.0902% (0.90 1.0 0.02 0.02) = 0.005% HG3 LYS+ 66 - HB2 LEU 43 8.65 +/- 1.68 1.063% * 0.0958% (0.95 1.0 0.02 0.02) = 0.005% QG2 ILE 48 - HB2 LEU 43 9.31 +/- 0.52 0.604% * 0.0581% (0.58 1.0 0.02 0.02) = 0.002% QG2 ILE 48 - HB2 LEU 74 12.50 +/- 1.23 0.265% * 0.0534% (0.53 1.0 0.02 0.02) = 0.001% QG2 ILE 101 - HB2 LEU 43 11.49 +/- 1.25 0.310% * 0.0381% (0.38 1.0 0.02 0.02) = 0.001% QG2 ILE 101 - HB2 LEU 74 12.18 +/- 1.28 0.296% * 0.0350% (0.35 1.0 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 1711 (0.70, 1.62, 41.87 ppm): 10 chemical-shift based assignments, quality = 0.681, support = 4.06, residual support = 117.5: * O T QG2 ILE 68 - HB ILE 68 2.12 +/- 0.01 88.530% * 97.7810% (0.68 10.0 10.00 4.07 117.53) = 99.964% kept T QG2 ILE 101 - HB ILE 68 8.67 +/- 1.02 1.505% * 1.4191% (0.99 1.0 10.00 0.02 0.02) = 0.025% QG2 THR 96 - HB ILE 68 7.44 +/- 1.16 2.843% * 0.1314% (0.92 1.0 1.00 0.02 0.02) = 0.004% HG LEU 74 - HB ILE 68 6.97 +/- 0.95 3.383% * 0.0638% (0.44 1.0 1.00 0.02 1.76) = 0.002% QG1 VAL 65 - HB ILE 68 10.05 +/- 1.22 1.089% * 0.1420% (0.99 1.0 1.00 0.02 0.02) = 0.002% QD1 ILE 19 - HB ILE 68 11.33 +/- 0.92 0.625% * 0.1088% (0.76 1.0 1.00 0.02 0.02) = 0.001% QG2 VAL 94 - HB ILE 68 12.76 +/- 1.84 0.519% * 0.0978% (0.68 1.0 1.00 0.02 0.02) = 0.001% QG2 ILE 48 - HB ILE 68 14.40 +/- 1.14 0.306% * 0.1358% (0.95 1.0 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HB ILE 68 13.36 +/- 1.19 0.387% * 0.0921% (0.64 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 62 - HB ILE 68 12.11 +/- 3.12 0.814% * 0.0282% (0.20 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 1712 (0.49, 2.10, 41.75 ppm): 2 chemical-shift based assignments, quality = 0.718, support = 5.42, residual support = 199.2: * O T QD2 LEU 43 - HB3 LEU 43 2.39 +/- 0.23 79.080% * 97.9422% (0.72 10.0 10.00 5.45 200.30) = 99.447% kept T QD2 LEU 74 - HB3 LEU 43 4.94 +/- 1.41 20.920% * 2.0578% (0.17 1.0 10.00 0.18 0.02) = 0.553% kept Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 1713 (0.47, 1.17, 41.84 ppm): 4 chemical-shift based assignments, quality = 0.826, support = 5.36, residual support = 194.2: * O T QD2 LEU 43 - HB2 LEU 43 2.57 +/- 0.45 43.369% * 61.5970% (0.97 10.0 10.00 5.22 200.30) = 65.479% kept O T QD2 LEU 74 - HB2 LEU 74 2.67 +/- 0.46 39.809% * 34.4661% (0.55 10.0 10.00 5.77 187.54) = 33.631% kept T QD2 LEU 74 - HB2 LEU 43 5.29 +/- 1.36 9.551% * 3.3800% (0.60 1.0 10.00 0.18 0.02) = 0.791% kept T QD2 LEU 43 - HB2 LEU 74 5.61 +/- 0.95 7.271% * 0.5570% (0.88 1.0 10.00 0.02 0.02) = 0.099% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 1714 (-0.08, 1.17, 41.84 ppm): 2 chemical-shift based assignments, quality = 0.34, support = 5.31, residual support = 200.2: * O T QD1 LEU 43 - HB2 LEU 43 2.70 +/- 0.28 93.784% * 99.1530% (0.34 10.0 10.00 5.31 200.30) = 99.943% kept T QD1 LEU 43 - HB2 LEU 74 7.35 +/- 0.63 6.216% * 0.8470% (0.29 1.0 10.00 0.02 0.02) = 0.057% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 1715 (9.32, 1.92, 41.22 ppm): 2 chemical-shift based assignments, quality = 0.358, support = 5.4, residual support = 80.9: * O HN ILE 29 - HB ILE 29 2.34 +/- 0.25 92.268% * 96.4087% (0.36 10.0 5.41 81.12) = 99.689% kept HN ILE 29 - HB2 LEU 23 6.38 +/- 1.14 7.732% * 3.5913% (0.10 1.0 2.70 13.33) = 0.311% kept Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 1717 (2.54, 2.54, 41.71 ppm): 1 diagonal assignment: * HB2 ASP- 115 - HB2 ASP- 115 (0.95) kept Peak 1722 (1.92, 1.73, 41.57 ppm): 13 chemical-shift based assignments, quality = 0.855, support = 4.93, residual support = 150.9: * O T HB2 LEU 23 - HB3 LEU 23 1.75 +/- 0.00 88.388% * 68.0689% (0.86 10.0 10.00 4.97 152.45) = 98.921% kept T HB ILE 29 - HB3 LEU 23 6.85 +/- 1.13 2.071% * 31.5512% (0.86 1.0 10.00 0.92 13.33) = 1.074% kept HB3 LYS+ 55 - HB3 LEU 23 7.62 +/- 2.90 4.800% * 0.0193% (0.24 1.0 1.00 0.02 0.02) = 0.002% HB2 GLU- 10 - HB3 LEU 23 14.69 +/- 5.55 1.100% * 0.0531% (0.67 1.0 1.00 0.02 0.02) = 0.001% HB3 GLN 102 - HB3 LEU 23 10.10 +/- 2.15 0.827% * 0.0421% (0.53 1.0 1.00 0.02 0.70) = 0.001% HB2 PRO 112 - HB3 LEU 23 13.76 +/- 5.61 0.502% * 0.0465% (0.58 1.0 1.00 0.02 0.02) = 0.000% HB3 ARG+ 53 - HB3 LEU 23 10.26 +/- 1.89 0.698% * 0.0237% (0.30 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 LEU 23 12.94 +/- 5.19 0.551% * 0.0226% (0.28 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 116 - HB3 LEU 23 19.03 +/- 6.12 0.210% * 0.0531% (0.67 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 63 - HB3 LEU 23 17.62 +/- 2.74 0.128% * 0.0556% (0.70 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 31 - HB3 LEU 23 12.25 +/- 1.64 0.346% * 0.0173% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB3 CYS 123 - HB3 LEU 23 22.78 +/- 7.84 0.321% * 0.0155% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 75 - HB3 LEU 23 20.88 +/- 1.84 0.058% * 0.0311% (0.39 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 1723 (1.73, 1.93, 41.56 ppm): 12 chemical-shift based assignments, quality = 0.5, support = 4.97, residual support = 152.3: * O T HB3 LEU 23 - HB2 LEU 23 1.75 +/- 0.00 86.519% * 97.2730% (0.50 10.0 10.00 4.97 152.45) = 99.890% kept HB2 LEU 17 - HB ILE 29 5.23 +/- 1.56 4.594% * 1.7700% (0.09 1.0 1.00 1.99 30.68) = 0.097% T HB3 LEU 23 - HB ILE 29 6.85 +/- 1.13 2.024% * 0.3750% (0.19 1.0 10.00 0.02 13.33) = 0.009% HB2 GLN 16 - HB ILE 29 6.17 +/- 2.01 3.655% * 0.0545% (0.28 1.0 1.00 0.02 0.02) = 0.002% HB2 GLN 16 - HB2 LEU 23 11.31 +/- 2.51 0.461% * 0.1413% (0.73 1.0 1.00 0.02 0.02) = 0.001% HB ILE 48 - HB2 LEU 23 12.73 +/- 1.15 0.243% * 0.1270% (0.65 1.0 1.00 0.02 0.02) = 0.000% HD3 PRO 59 - HB2 LEU 23 8.83 +/- 1.95 1.033% * 0.0285% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 117 - HB2 LEU 23 19.10 +/- 6.22 0.194% * 0.0900% (0.46 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 17 - HB2 LEU 23 11.53 +/- 1.83 0.375% * 0.0461% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB ILE 48 - HB ILE 29 11.37 +/- 0.88 0.334% * 0.0490% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 117 - HB ILE 29 19.32 +/- 7.17 0.228% * 0.0347% (0.18 1.0 1.00 0.02 0.02) = 0.000% HD3 PRO 59 - HB ILE 29 11.87 +/- 1.52 0.338% * 0.0110% (0.06 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 1724 (1.74, 1.73, 41.57 ppm): 1 diagonal assignment: * HB3 LEU 23 - HB3 LEU 23 (0.83) kept Peak 1725 (7.54, 2.64, 41.23 ppm): 6 chemical-shift based assignments, quality = 0.532, support = 4.98, residual support = 40.2: * O HN ASP- 82 - HB3 ASP- 82 2.17 +/- 0.12 96.577% * 99.8421% (0.53 10.0 4.98 40.20) = 99.999% kept HD22 ASN 119 - HB3 ASP- 36 28.84 +/-14.21 2.080% * 0.0128% (0.07 1.0 0.02 0.02) = 0.000% HN ASP- 82 - HB3 ASP- 36 11.54 +/- 2.13 0.885% * 0.0234% (0.12 1.0 0.02 0.02) = 0.000% HD22 ASN 119 - HB3 ASP- 82 29.57 +/-11.36 0.184% * 0.0544% (0.29 1.0 0.02 0.02) = 0.000% HN VAL 65 - HB3 ASP- 82 18.33 +/- 1.61 0.177% * 0.0544% (0.29 1.0 0.02 0.02) = 0.000% HN VAL 65 - HB3 ASP- 36 22.27 +/- 1.78 0.097% * 0.0128% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 1726 (7.55, 2.17, 41.26 ppm): 3 chemical-shift based assignments, quality = 0.248, support = 4.67, residual support = 40.2: * O HN ASP- 82 - HB2 ASP- 82 2.96 +/- 0.23 99.180% * 99.5656% (0.25 10.0 4.67 40.20) = 99.998% kept HN VAL 65 - HB2 ASP- 82 18.05 +/- 1.39 0.498% * 0.2172% (0.54 1.0 0.02 0.02) = 0.001% HD22 ASN 119 - HB2 ASP- 82 29.05 +/-11.21 0.322% * 0.2172% (0.54 1.0 0.02 0.02) = 0.001% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 1727 (4.22, 2.65, 41.19 ppm): 28 chemical-shift based assignments, quality = 0.478, support = 3.31, residual support = 40.2: * O T HA ASP- 82 - HB3 ASP- 82 2.84 +/- 0.14 87.106% * 92.7268% (0.48 10.0 10.00 3.31 40.20) = 99.976% kept T HA ASP- 82 - HB3 ASP- 36 13.62 +/- 2.29 1.062% * 0.3226% (0.17 1.0 10.00 0.02 0.02) = 0.004% T HA GLU- 12 - HB3 ASP- 82 24.50 +/- 2.34 0.148% * 1.7585% (0.91 1.0 10.00 0.02 0.02) = 0.003% T HA LYS+ 108 - HB3 ASP- 82 26.01 +/- 5.78 0.181% * 1.2324% (0.63 1.0 10.00 0.02 0.02) = 0.003% T HA GLU- 10 - HB3 ASP- 82 23.09 +/- 2.77 0.178% * 1.2324% (0.63 1.0 10.00 0.02 0.02) = 0.003% T HA GLU- 12 - HB3 ASP- 36 21.46 +/- 3.00 0.245% * 0.6119% (0.32 1.0 10.00 0.02 0.02) = 0.002% HA ALA 42 - HB3 ASP- 82 13.60 +/- 0.58 0.819% * 0.1591% (0.82 1.0 1.00 0.02 0.02) = 0.002% T HA GLU- 10 - HB3 ASP- 36 21.84 +/- 3.85 0.267% * 0.4288% (0.22 1.0 10.00 0.02 0.02) = 0.001% HA ASN 76 - HB3 ASP- 82 8.78 +/- 0.75 3.145% * 0.0294% (0.15 1.0 1.00 0.02 0.02) = 0.001% T HA LYS+ 108 - HB3 ASP- 36 28.95 +/- 7.06 0.182% * 0.4288% (0.22 1.0 10.00 0.02 0.02) = 0.001% HA ALA 42 - HB3 ASP- 36 12.21 +/- 1.49 1.394% * 0.0554% (0.29 1.0 1.00 0.02 0.02) = 0.001% HA SER 49 - HB3 ASP- 82 21.17 +/- 0.97 0.222% * 0.1708% (0.88 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 109 - HB3 ASP- 82 26.49 +/- 5.51 0.180% * 0.1888% (0.97 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 49 - HB3 ASP- 82 19.45 +/- 1.59 0.298% * 0.1011% (0.52 1.0 1.00 0.02 0.02) = 0.000% HA SER 49 - HB3 ASP- 36 18.74 +/- 1.68 0.349% * 0.0594% (0.31 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 109 - HB3 ASP- 36 28.87 +/- 7.41 0.295% * 0.0657% (0.34 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 49 - HB3 ASP- 36 16.36 +/- 1.64 0.521% * 0.0352% (0.18 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 54 - HB3 ASP- 82 26.95 +/- 2.45 0.116% * 0.1232% (0.63 1.0 1.00 0.02 0.02) = 0.000% HA PRO 59 - HB3 ASP- 82 24.11 +/- 2.80 0.200% * 0.0715% (0.37 1.0 1.00 0.02 0.02) = 0.000% HA ASN 119 - HB3 ASP- 36 28.17 +/-13.00 1.171% * 0.0090% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA ALA 11 - HB3 ASP- 82 23.17 +/- 3.04 0.193% * 0.0377% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA ASN 119 - HB3 ASP- 82 29.13 +/-10.29 0.280% * 0.0258% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 54 - HB3 ASP- 36 27.87 +/- 3.55 0.164% * 0.0429% (0.22 1.0 1.00 0.02 0.02) = 0.000% HA ASN 76 - HB3 ASP- 36 15.55 +/- 1.99 0.608% * 0.0102% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 107 - HB3 ASP- 82 25.87 +/- 4.93 0.161% * 0.0258% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA ALA 11 - HB3 ASP- 36 21.27 +/- 3.18 0.258% * 0.0131% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA PRO 59 - HB3 ASP- 36 26.56 +/- 3.00 0.133% * 0.0249% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 107 - HB3 ASP- 36 29.66 +/- 5.79 0.123% * 0.0090% (0.05 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 1728 (4.21, 2.17, 41.22 ppm): 11 chemical-shift based assignments, quality = 0.865, support = 3.25, residual support = 40.2: * O HA ASP- 82 - HB2 ASP- 82 2.83 +/- 0.24 94.757% * 99.6524% (0.86 10.0 3.25 40.20) = 99.999% kept HA VAL 73 - HB2 ASP- 82 10.41 +/- 1.32 2.320% * 0.0138% (0.12 1.0 0.02 0.02) = 0.000% HA ALA 42 - HB2 ASP- 82 14.07 +/- 0.83 0.874% * 0.0283% (0.25 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HB2 ASP- 82 19.60 +/- 1.62 0.330% * 0.0676% (0.59 1.0 0.02 0.02) = 0.000% HA GLU- 12 - HB2 ASP- 82 24.36 +/- 2.86 0.200% * 0.0849% (0.74 1.0 0.02 0.02) = 0.000% HA GLU- 109 - HB2 ASP- 82 25.80 +/- 5.42 0.218% * 0.0535% (0.46 1.0 0.02 0.02) = 0.000% HA SER 49 - HB2 ASP- 82 21.23 +/- 1.05 0.247% * 0.0347% (0.30 1.0 0.02 0.02) = 0.000% HA VAL 65 - HB2 ASP- 82 17.28 +/- 1.52 0.472% * 0.0178% (0.15 1.0 0.02 0.02) = 0.000% HA GLU- 10 - HB2 ASP- 82 22.89 +/- 3.11 0.225% * 0.0157% (0.14 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HB2 ASP- 82 25.27 +/- 5.72 0.216% * 0.0157% (0.14 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HB2 ASP- 82 26.57 +/- 2.32 0.140% * 0.0157% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 1730 (2.97, 1.92, 41.19 ppm): 8 chemical-shift based assignments, quality = 0.884, support = 5.25, residual support = 52.5: * T HB2 PHE 21 - HB ILE 29 2.62 +/- 0.58 69.946% * 83.5770% (0.90 10.00 5.32 53.48) = 97.972% kept T HB2 PHE 21 - HB2 LEU 23 6.40 +/- 0.92 7.448% * 16.1993% (0.21 10.00 1.65 3.52) = 2.022% kept HE3 LYS+ 55 - HB2 LEU 23 8.41 +/- 3.93 18.670% * 0.0104% (0.11 1.00 0.02 0.02) = 0.003% HE3 LYS+ 55 - HB ILE 29 10.76 +/- 2.85 2.237% * 0.0441% (0.47 1.00 0.02 0.02) = 0.002% HE3 LYS+ 113 - HB ILE 29 19.85 +/- 5.97 0.363% * 0.0700% (0.75 1.00 0.02 0.02) = 0.000% HE2 LYS+ 117 - HB ILE 29 20.12 +/- 6.77 0.376% * 0.0671% (0.72 1.00 0.02 0.02) = 0.000% HE3 LYS+ 113 - HB2 LEU 23 17.93 +/- 5.51 0.552% * 0.0164% (0.18 1.00 0.02 0.02) = 0.000% HE2 LYS+ 117 - HB2 LEU 23 20.33 +/- 5.95 0.409% * 0.0158% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 1732 (2.65, 2.17, 41.24 ppm): 5 chemical-shift based assignments, quality = 0.899, support = 3.57, residual support = 40.2: * O HB3 ASP- 82 - HB2 ASP- 82 1.75 +/- 0.00 99.443% * 99.8209% (0.90 10.0 3.57 40.20) = 100.000% kept HB3 ASP- 36 - HB2 ASP- 82 14.14 +/- 1.96 0.234% * 0.0965% (0.87 1.0 0.02 0.02) = 0.000% HE2 LYS+ 120 - HB2 ASP- 82 31.15 +/-11.03 0.072% * 0.0449% (0.40 1.0 0.02 0.02) = 0.000% HE3 LYS+ 20 - HB2 ASP- 82 14.33 +/- 1.68 0.207% * 0.0154% (0.14 1.0 0.02 0.02) = 0.000% HB2 ASP- 25 - HB2 ASP- 82 23.43 +/- 2.07 0.046% * 0.0223% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 1733 (2.17, 2.65, 41.23 ppm): 20 chemical-shift based assignments, quality = 0.931, support = 3.56, residual support = 39.7: * O T HB2 ASP- 82 - HB3 ASP- 82 1.75 +/- 0.00 68.762% * 95.3682% (0.94 10.0 10.00 3.57 40.20) = 98.453% kept HB3 LYS+ 78 - HB3 ASP- 82 2.70 +/- 0.73 27.796% * 3.7012% (0.28 1.0 1.00 2.64 7.18) = 1.545% kept HB3 GLU- 75 - HB3 ASP- 82 6.83 +/- 1.70 2.003% * 0.0411% (0.41 1.0 1.00 0.02 0.02) = 0.001% T HB2 ASP- 82 - HB3 ASP- 36 14.14 +/- 1.96 0.158% * 0.2362% (0.23 1.0 10.00 0.02 0.02) = 0.001% HG2 PRO 112 - HB3 ASP- 36 26.63 +/- 8.80 0.424% * 0.0242% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB VAL 99 - HB3 ASP- 82 15.73 +/- 1.93 0.118% * 0.0770% (0.76 1.0 1.00 0.02 0.02) = 0.000% HB VAL 47 - HB3 ASP- 82 14.86 +/- 0.98 0.119% * 0.0414% (0.41 1.0 1.00 0.02 0.02) = 0.000% HG2 GLN 102 - HB3 ASP- 82 22.83 +/- 2.23 0.035% * 0.0973% (0.96 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 ASP- 82 24.99 +/- 5.51 0.033% * 0.0978% (0.96 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 104 - HB3 ASP- 82 26.19 +/- 4.31 0.030% * 0.0875% (0.86 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 104 - HB3 ASP- 82 26.46 +/- 4.06 0.027% * 0.0807% (0.80 1.0 1.00 0.02 0.02) = 0.000% HG2 MET 126 - HB3 ASP- 82 35.95 +/-13.36 0.055% * 0.0280% (0.28 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 78 - HB3 ASP- 36 14.26 +/- 2.08 0.157% * 0.0069% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB VAL 47 - HB3 ASP- 36 16.85 +/- 1.36 0.085% * 0.0103% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB VAL 99 - HB3 ASP- 36 21.10 +/- 1.39 0.042% * 0.0191% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HB3 ASP- 36 17.43 +/- 1.80 0.078% * 0.0102% (0.10 1.0 1.00 0.02 0.02) = 0.000% HG2 GLN 102 - HB3 ASP- 36 28.40 +/- 2.16 0.017% * 0.0241% (0.24 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 104 - HB3 ASP- 36 31.97 +/- 4.77 0.015% * 0.0217% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 104 - HB3 ASP- 36 31.93 +/- 4.75 0.016% * 0.0200% (0.20 1.0 1.00 0.02 0.02) = 0.000% HG2 MET 126 - HB3 ASP- 36 36.42 +/-13.13 0.030% * 0.0069% (0.07 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 1734 (2.17, 2.17, 41.26 ppm): 1 diagonal assignment: * HB2 ASP- 82 - HB2 ASP- 82 (0.74) kept Peak 1735 (1.92, 1.92, 41.31 ppm): 2 diagonal assignments: * HB ILE 29 - HB ILE 29 (0.98) kept HB2 LEU 23 - HB2 LEU 23 (0.47) kept Peak 1736 (0.95, 1.92, 41.22 ppm): 20 chemical-shift based assignments, quality = 0.922, support = 5.43, residual support = 79.8: * O QG2 ILE 29 - HB ILE 29 2.12 +/- 0.01 58.901% * 91.6474% (0.93 10.0 5.51 81.12) = 97.358% kept QD1 LEU 17 - HB ILE 29 4.09 +/- 2.20 21.430% * 6.4030% (0.50 1.0 2.60 30.68) = 2.475% kept QG2 VAL 99 - HB2 LEU 23 5.34 +/- 1.05 6.163% * 1.4081% (0.24 1.0 1.20 37.09) = 0.157% kept QG2 VAL 99 - HB ILE 29 5.41 +/- 0.80 4.799% * 0.0839% (0.85 1.0 0.02 0.02) = 0.007% QG2 ILE 29 - HB2 LEU 23 6.79 +/- 0.89 2.263% * 0.0256% (0.26 1.0 0.02 13.33) = 0.001% QG2 VAL 62 - HB ILE 29 11.82 +/- 1.73 0.432% * 0.0839% (0.85 1.0 0.02 0.02) = 0.001% QG2 VAL 73 - HB ILE 29 15.10 +/- 1.46 0.188% * 0.0902% (0.92 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - HB ILE 29 14.42 +/- 2.71 0.294% * 0.0529% (0.54 1.0 0.02 0.02) = 0.000% QG2 VAL 105 - HB2 LEU 23 10.77 +/- 2.75 1.065% * 0.0127% (0.13 1.0 0.02 0.02) = 0.000% QD1 LEU 17 - HB2 LEU 23 9.46 +/- 2.37 0.960% * 0.0137% (0.14 1.0 0.02 0.02) = 0.000% QG2 VAL 105 - HB ILE 29 14.53 +/- 2.94 0.281% * 0.0455% (0.46 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - HB2 LEU 23 10.64 +/- 2.40 0.783% * 0.0148% (0.15 1.0 0.02 0.02) = 0.000% QG2 VAL 62 - HB2 LEU 23 12.29 +/- 1.75 0.363% * 0.0234% (0.24 1.0 0.02 0.02) = 0.000% HG12 ILE 68 - HB ILE 29 13.34 +/- 1.37 0.267% * 0.0233% (0.24 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB ILE 29 17.60 +/- 4.72 0.302% * 0.0185% (0.19 1.0 0.02 0.02) = 0.000% QG2 VAL 73 - HB2 LEU 23 14.95 +/- 1.93 0.216% * 0.0252% (0.26 1.0 0.02 0.02) = 0.000% QG2 VAL 80 - HB ILE 29 11.44 +/- 1.00 0.409% * 0.0127% (0.13 1.0 0.02 0.02) = 0.000% HG12 ILE 68 - HB2 LEU 23 12.55 +/- 1.98 0.426% * 0.0065% (0.07 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB2 LEU 23 15.55 +/- 3.74 0.319% * 0.0052% (0.05 1.0 0.02 0.02) = 0.000% QG2 VAL 80 - HB2 LEU 23 16.13 +/- 0.97 0.139% * 0.0035% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 1738 (2.97, 2.66, 40.91 ppm): 8 chemical-shift based assignments, quality = 0.574, support = 0.02, residual support = 0.02: HB2 PHE 21 - HB3 ASP- 36 18.07 +/- 1.00 14.504% * 28.6812% (0.88 0.02 0.02) = 31.203% kept HE2 LYS+ 117 - HB3 ASP- 36 25.98 +/-11.73 13.924% * 18.8449% (0.58 0.02 0.02) = 19.682% kept HE3 LYS+ 113 - HB3 ASP- 36 29.03 +/-10.62 11.978% * 20.0993% (0.62 0.02 0.02) = 18.058% kept HB2 PHE 21 - HB3 ASP- 82 15.26 +/- 0.98 25.405% * 7.9844% (0.25 0.02 0.02) = 15.215% kept HE3 LYS+ 55 - HB3 ASP- 36 24.60 +/- 4.32 9.043% * 10.5982% (0.33 0.02 0.02) = 7.189% kept HE2 LYS+ 117 - HB3 ASP- 82 26.98 +/- 9.50 12.211% * 5.2461% (0.16 0.02 0.02) = 4.805% kept HE3 LYS+ 113 - HB3 ASP- 82 28.45 +/- 8.00 4.967% * 5.5954% (0.17 0.02 0.02) = 2.085% kept HE3 LYS+ 55 - HB3 ASP- 82 23.47 +/- 3.81 7.969% * 2.9504% (0.09 0.02 0.02) = 1.764% kept Distance limit 4.12 A violated in 19 structures by 8.12 A, eliminated. Peak unassigned. Peak 1739 (1.85, 1.67, 40.74 ppm): 12 chemical-shift based assignments, quality = 0.693, support = 0.254, residual support = 2.21: T HB2 LYS+ 66 - HB ILE 100 6.99 +/- 3.63 26.632% * 31.4408% (0.72 10.00 0.10 3.52) = 59.369% kept HD2 PRO 59 - HB ILE 100 9.24 +/- 2.72 13.382% * 21.7313% (0.62 1.00 0.81 0.43) = 20.619% kept T HB3 LYS+ 60 - HB ILE 100 12.31 +/- 3.02 4.638% * 32.1470% (0.80 10.00 0.09 0.02) = 10.572% kept HB2 PRO 59 - HB ILE 100 9.43 +/- 3.38 15.203% * 5.8068% (0.46 1.00 0.29 0.43) = 6.259% kept T HB3 LYS+ 72 - HB ILE 100 13.23 +/- 2.68 4.880% * 6.9050% (0.79 10.00 0.02 0.02) = 2.389% kept HB2 PRO 104 - HB ILE 100 12.40 +/- 2.42 9.250% * 0.6798% (0.78 1.00 0.02 0.02) = 0.446% kept HD3 PRO 52 - HB ILE 100 12.54 +/- 2.12 9.211% * 0.1757% (0.20 1.00 0.02 0.02) = 0.115% kept HB VAL 94 - HB ILE 100 18.79 +/- 2.13 2.622% * 0.5641% (0.65 1.00 0.02 0.02) = 0.105% kept HG2 PRO 112 - HB ILE 100 13.88 +/- 6.51 7.798% * 0.1216% (0.14 1.00 0.02 0.02) = 0.067% HG3 LYS+ 108 - HB ILE 100 15.94 +/- 4.37 3.547% * 0.1087% (0.12 1.00 0.02 0.02) = 0.027% HB3 ARG+ 84 - HB ILE 100 19.98 +/- 1.22 1.455% * 0.1959% (0.22 1.00 0.02 0.02) = 0.020% HD3 LYS+ 117 - HB ILE 100 20.12 +/- 5.70 1.382% * 0.1234% (0.14 1.00 0.02 0.02) = 0.012% Distance limit 3.78 A violated in 9 structures by 1.76 A, kept. Not enough support, support cutoff is 0.27 Peak unassigned. Peak 1742 (9.26, 1.67, 40.65 ppm): 1 chemical-shift based assignment, quality = 0.764, support = 5.23, residual support = 84.1: * O HN ILE 100 - HB ILE 100 2.79 +/- 0.57 100.000% *100.0000% (0.76 10.0 5.23 84.11) = 100.000% kept Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 1746 (1.67, 1.67, 40.70 ppm): 1 diagonal assignment: * HB ILE 100 - HB ILE 100 (0.89) kept Peak 1747 (1.40, 1.67, 40.67 ppm): 15 chemical-shift based assignments, quality = 0.943, support = 4.3, residual support = 83.9: * O HG13 ILE 100 - HB ILE 100 2.77 +/- 0.28 67.975% * 96.0636% (0.94 10.0 4.31 84.11) = 99.684% kept HG LEU 67 - HB ILE 100 8.95 +/- 2.35 4.527% * 2.5248% (0.94 1.0 0.53 9.70) = 0.174% kept HG13 ILE 68 - HB ILE 100 7.03 +/- 2.14 9.732% * 0.9033% (0.39 1.0 0.46 0.11) = 0.134% kept HG3 LYS+ 113 - HB ILE 100 16.54 +/- 7.96 5.500% * 0.0168% (0.17 1.0 0.02 0.02) = 0.001% HG3 LYS+ 55 - HB ILE 100 12.72 +/- 4.07 3.998% * 0.0214% (0.21 1.0 0.02 0.02) = 0.001% HD3 LYS+ 44 - HB ILE 100 11.10 +/- 3.00 1.514% * 0.0505% (0.50 1.0 0.02 0.02) = 0.001% HD3 LYS+ 20 - HB ILE 100 13.86 +/- 1.90 0.674% * 0.0802% (0.79 1.0 0.02 0.02) = 0.001% HD3 LYS+ 113 - HB ILE 100 16.94 +/- 7.60 2.233% * 0.0240% (0.24 1.0 0.02 0.02) = 0.001% HG3 ARG+ 22 - HB ILE 100 9.56 +/- 1.04 1.850% * 0.0214% (0.21 1.0 0.02 0.13) = 0.001% QB ALA 93 - HB ILE 100 18.47 +/- 2.09 0.280% * 0.0961% (0.94 1.0 0.02 0.02) = 0.000% QG2 THR 38 - HB ILE 100 13.69 +/- 1.57 0.687% * 0.0328% (0.32 1.0 0.02 0.02) = 0.000% QB ALA 37 - HB ILE 100 19.30 +/- 1.95 0.232% * 0.0887% (0.87 1.0 0.02 0.02) = 0.000% QG2 THR 39 - HB ILE 100 16.16 +/- 1.94 0.391% * 0.0240% (0.24 1.0 0.02 0.02) = 0.000% QB ALA 91 - HB ILE 100 21.02 +/- 1.81 0.176% * 0.0395% (0.39 1.0 0.02 0.02) = 0.000% HG2 LYS+ 78 - HB ILE 100 19.06 +/- 2.38 0.231% * 0.0130% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 1748 (1.22, 1.66, 40.74 ppm): 3 chemical-shift based assignments, quality = 0.832, support = 3.69, residual support = 83.1: * O HG12 ILE 100 - HB ILE 100 2.44 +/- 0.18 93.514% * 75.0630% (0.83 10.0 1.00 3.73 84.11) = 98.825% kept T HB3 ARG+ 22 - HB ILE 100 8.02 +/- 1.18 3.366% * 23.0487% (0.75 1.0 10.00 0.68 0.13) = 1.092% kept HB2 LEU 67 - HB ILE 100 8.99 +/- 2.08 3.120% * 1.8883% (0.64 1.0 1.00 0.66 9.70) = 0.083% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 1749 (0.86, 1.67, 40.67 ppm): 7 chemical-shift based assignments, quality = 0.822, support = 4.76, residual support = 84.1: * O T QG2 ILE 100 - HB ILE 100 2.11 +/- 0.01 97.806% * 99.6876% (0.82 10.0 10.00 4.76 84.11) = 99.999% kept QD1 ILE 29 - HB ILE 100 9.63 +/- 1.30 1.289% * 0.0256% (0.21 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 13 - HB ILE 100 19.14 +/- 3.63 0.195% * 0.0789% (0.65 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 90 - HB ILE 100 21.04 +/- 2.93 0.122% * 0.1031% (0.85 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 117 - HB ILE 100 20.44 +/- 6.04 0.224% * 0.0472% (0.39 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 125 - HB ILE 100 22.12 +/- 6.70 0.210% * 0.0320% (0.26 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 13 - HB ILE 100 20.27 +/- 3.58 0.154% * 0.0256% (0.21 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 1750 (4.60, 3.10, 40.11 ppm): 3 chemical-shift based assignments, quality = 0.752, support = 2.31, residual support = 25.0: * O HA ASP- 25 - HB3 ASP- 25 2.66 +/- 0.22 99.688% * 99.9154% (0.75 10.0 2.31 24.97) = 100.000% kept HA LYS+ 72 - HB3 ASP- 25 21.84 +/- 1.91 0.213% * 0.0648% (0.49 1.0 0.02 0.02) = 0.000% HA LYS+ 78 - HB3 ASP- 25 27.39 +/- 1.75 0.100% * 0.0198% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 1751 (4.60, 2.62, 40.12 ppm): 3 chemical-shift based assignments, quality = 0.802, support = 2.31, residual support = 25.0: * O HA ASP- 25 - HB2 ASP- 25 2.84 +/- 0.23 99.576% * 99.9278% (0.80 10.0 2.31 24.97) = 100.000% kept HA LYS+ 72 - HB2 ASP- 25 21.16 +/- 2.10 0.292% * 0.0567% (0.46 1.0 0.02 0.02) = 0.000% HA LYS+ 78 - HB2 ASP- 25 26.75 +/- 1.66 0.131% * 0.0155% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 1753 (2.63, 3.10, 40.14 ppm): 6 chemical-shift based assignments, quality = 0.762, support = 2.0, residual support = 25.0: * O T HB2 ASP- 25 - HB3 ASP- 25 1.75 +/- 0.00 99.387% * 99.7652% (0.76 10.0 10.00 2.00 24.97) = 100.000% kept HE3 LYS+ 20 - HB3 ASP- 25 13.84 +/- 2.87 0.312% * 0.0891% (0.68 1.0 1.00 0.02 0.02) = 0.000% HG2 MET 118 - HB3 ASP- 25 22.78 +/- 6.78 0.155% * 0.0277% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB2 PHE 34 - HB3 ASP- 25 19.81 +/- 2.22 0.079% * 0.0379% (0.29 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 82 - HB3 ASP- 25 24.68 +/- 2.20 0.039% * 0.0457% (0.35 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 36 - HB3 ASP- 25 27.44 +/- 2.31 0.028% * 0.0343% (0.26 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 1754 (3.11, 3.11, 39.97 ppm): 1 diagonal assignment: * HB3 ASP- 25 - HB3 ASP- 25 (0.33) kept Peak 1755 (3.11, 2.62, 40.08 ppm): 5 chemical-shift based assignments, quality = 0.687, support = 2.0, residual support = 25.0: * O T HB3 ASP- 25 - HB2 ASP- 25 1.75 +/- 0.00 99.046% * 99.8230% (0.69 10.0 10.00 2.00 24.97) = 100.000% kept HA VAL 47 - HB2 ASP- 25 12.35 +/- 1.65 0.352% * 0.0490% (0.34 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 108 - HB2 ASP- 25 14.88 +/- 4.83 0.359% * 0.0414% (0.28 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 117 - HB2 ASP- 25 21.41 +/- 6.31 0.198% * 0.0414% (0.28 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 72 - HB2 ASP- 25 25.02 +/- 3.26 0.046% * 0.0452% (0.31 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 1756 (2.99, 2.98, 39.88 ppm): 1 diagonal assignment: * HB2 PHE 21 - HB2 PHE 21 (0.29) kept Peak 1757 (2.76, 2.98, 39.80 ppm): 1 chemical-shift based assignment, quality = 0.257, support = 0.02, residual support = 0.02: HB2 ASN 119 - HB2 PHE 21 21.82 +/- 6.79 100.000% *100.0000% (0.26 0.02 0.02) = 100.000% kept Reference assignment not found: HB3 PHE 21 - HB2 PHE 21 Distance limit 3.91 A violated in 20 structures by 17.91 A, eliminated. Peak unassigned. Peak 1758 (0.95, 2.97, 39.90 ppm): 10 chemical-shift based assignments, quality = 0.295, support = 3.43, residual support = 36.3: QG2 ILE 29 - HB2 PHE 21 3.64 +/- 0.71 30.605% * 51.2985% (0.33 3.93 53.48) = 49.541% kept * QG2 VAL 99 - HB2 PHE 21 3.54 +/- 0.75 35.281% * 36.1617% (0.28 3.31 23.14) = 40.258% kept QD1 LEU 17 - HB2 PHE 21 4.58 +/- 2.35 27.979% * 11.5241% (0.20 1.45 4.79) = 10.174% kept QG2 VAL 62 - HB2 PHE 21 10.88 +/- 1.88 1.207% * 0.2474% (0.31 0.02 0.02) = 0.009% QG2 VAL 73 - HB2 PHE 21 13.33 +/- 1.22 0.615% * 0.2593% (0.33 0.02 0.02) = 0.005% QG1 VAL 105 - HB2 PHE 21 13.40 +/- 2.13 0.592% * 0.1692% (0.21 0.02 0.02) = 0.003% QG2 VAL 105 - HB2 PHE 21 13.58 +/- 2.36 0.616% * 0.1481% (0.19 0.02 0.02) = 0.003% HG12 ILE 68 - HB2 PHE 21 11.15 +/- 1.13 1.065% * 0.0807% (0.10 0.02 0.02) = 0.003% HG3 LYS+ 110 - HB2 PHE 21 16.80 +/- 4.51 0.966% * 0.0652% (0.08 0.02 0.02) = 0.002% QG2 VAL 80 - HB2 PHE 21 11.12 +/- 0.77 1.075% * 0.0458% (0.06 0.02 0.02) = 0.002% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 1759 (0.95, 2.74, 39.91 ppm): 9 chemical-shift based assignments, quality = 0.233, support = 3.55, residual support = 29.2: * QG2 VAL 99 - HB3 PHE 21 2.36 +/- 0.94 59.345% * 49.0111% (0.24 3.77 23.14) = 74.717% kept QG2 ILE 29 - HB3 PHE 21 4.62 +/- 0.84 21.137% * 40.4826% (0.24 3.11 53.48) = 21.981% kept QD1 LEU 17 - HB3 PHE 21 5.86 +/- 2.25 13.184% * 9.6796% (0.11 1.57 4.79) = 3.278% kept QG2 VAL 62 - HB3 PHE 21 10.22 +/- 1.90 2.053% * 0.2295% (0.21 0.02 0.02) = 0.012% QG2 VAL 73 - HB3 PHE 21 12.48 +/- 1.25 0.537% * 0.2537% (0.23 0.02 0.02) = 0.004% QG1 VAL 105 - HB3 PHE 21 12.57 +/- 1.89 0.855% * 0.1338% (0.12 0.02 0.02) = 0.003% QG2 VAL 105 - HB3 PHE 21 12.78 +/- 2.14 0.633% * 0.1130% (0.10 0.02 0.02) = 0.002% HG12 ILE 68 - HB3 PHE 21 9.94 +/- 1.21 1.262% * 0.0544% (0.05 0.02 0.02) = 0.002% HG3 LYS+ 110 - HB3 PHE 21 16.40 +/- 4.35 0.995% * 0.0424% (0.04 0.02 0.02) = 0.001% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 1760 (2.99, 2.74, 39.84 ppm): 4 chemical-shift based assignments, quality = 0.262, support = 3.28, residual support = 53.4: * O HB2 PHE 21 - HB3 PHE 21 1.75 +/- 0.00 98.569% * 99.5809% (0.26 10.0 3.28 53.42) = 99.998% kept HE3 LYS+ 55 - HB3 PHE 21 10.18 +/- 3.30 1.104% * 0.1421% (0.37 1.0 0.02 0.02) = 0.002% HE3 LYS+ 113 - HB3 PHE 21 18.60 +/- 5.70 0.189% * 0.1371% (0.36 1.0 0.02 0.02) = 0.000% HE2 LYS+ 117 - HB3 PHE 21 19.75 +/- 5.85 0.138% * 0.1399% (0.37 1.0 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 1762 (3.15, 3.15, 39.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1763 (3.15, 2.89, 39.20 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1764 (2.91, 3.15, 39.27 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1765 (8.23, 4.37, 39.27 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1766 (8.24, 1.74, 38.80 ppm): 9 chemical-shift based assignments, quality = 0.68, support = 6.74, residual support = 52.5: * HN SER 49 - HB ILE 48 2.77 +/- 0.37 86.406% * 85.8114% (0.68 6.83 53.31) = 98.431% kept HN GLY 58 - HB ILE 48 8.62 +/- 2.33 9.412% * 12.4332% (0.82 0.81 0.46) = 1.553% kept HN LEU 67 - HB ILE 48 11.06 +/- 1.11 1.613% * 0.3377% (0.91 0.02 0.02) = 0.007% HN ASP- 115 - HB ILE 48 19.18 +/- 6.97 0.775% * 0.2796% (0.75 0.02 0.02) = 0.003% HN GLU- 12 - HB ILE 48 18.87 +/- 2.63 0.338% * 0.3586% (0.97 0.02 0.02) = 0.002% HN LYS+ 81 - HB ILE 48 18.32 +/- 0.84 0.354% * 0.3377% (0.91 0.02 0.02) = 0.002% HN THR 106 - HB ILE 48 20.31 +/- 3.66 0.375% * 0.3055% (0.82 0.02 0.02) = 0.002% HN VAL 105 - HB ILE 48 19.18 +/- 3.18 0.410% * 0.0641% (0.17 0.02 0.02) = 0.000% HN VAL 94 - HB ILE 48 19.49 +/- 1.77 0.318% * 0.0724% (0.20 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 1767 (8.20, 2.80, 38.93 ppm): 18 chemical-shift based assignments, quality = 0.323, support = 0.02, residual support = 0.02: HN ALA 33 - HB2 ASN 119 24.91 +/-11.28 5.565% * 12.4995% (0.63 0.02 0.02) = 14.417% kept HN ALA 33 - HB3 ASN 89 10.90 +/- 3.04 11.772% * 5.3794% (0.27 0.02 0.02) = 13.125% kept HN ALA 33 - HB3 ASN 119 24.46 +/-11.25 6.560% * 9.1220% (0.46 0.02 0.02) = 12.403% kept HN ALA 11 - HB3 ASN 89 12.37 +/- 6.36 15.712% * 3.6787% (0.18 0.02 0.02) = 11.980% kept HN VAL 94 - HB3 ASN 89 9.04 +/- 2.22 18.272% * 2.5495% (0.13 0.02 0.02) = 9.656% kept HN VAL 105 - HB2 ASN 119 20.83 +/- 6.43 6.233% * 6.4317% (0.32 0.02 0.02) = 8.309% kept HN VAL 105 - HB3 ASN 119 20.49 +/- 6.59 8.107% * 4.6938% (0.24 0.02 0.02) = 7.887% kept HN ALA 11 - HB2 ASN 119 26.16 +/-10.29 2.177% * 8.5479% (0.43 0.02 0.02) = 3.856% kept HN ALA 11 - HB3 ASN 119 25.89 +/-10.20 2.300% * 6.2382% (0.31 0.02 0.02) = 2.974% kept HN VAL 94 - HB2 ASN 119 25.69 +/-10.91 2.185% * 5.9240% (0.30 0.02 0.02) = 2.683% kept HN GLN 16 - HB3 ASN 89 11.78 +/- 3.07 9.000% * 1.4180% (0.07 0.02 0.02) = 2.645% kept HN GLN 16 - HB2 ASN 119 23.34 +/- 9.33 3.511% * 3.2948% (0.17 0.02 0.02) = 2.398% kept HN VAL 94 - HB3 ASN 119 25.38 +/-10.79 2.095% * 4.3233% (0.22 0.02 0.02) = 1.877% kept HN GLU- 45 - HB2 ASN 119 24.49 +/- 6.35 0.853% * 9.5950% (0.48 0.02 0.02) = 1.697% kept HN GLN 16 - HB3 ASN 119 23.07 +/- 9.15 2.765% * 2.4045% (0.12 0.02 0.02) = 1.378% kept HN GLU- 45 - HB3 ASN 119 23.94 +/- 6.32 0.905% * 7.0023% (0.35 0.02 0.02) = 1.314% kept HN GLU- 45 - HB3 ASN 89 21.83 +/- 2.27 0.925% * 4.1294% (0.21 0.02 0.02) = 0.792% kept HN VAL 105 - HB3 ASN 89 27.93 +/- 5.94 1.062% * 2.7680% (0.14 0.02 0.02) = 0.609% kept Distance limit 3.81 A violated in 15 structures by 2.35 A, eliminated. Peak unassigned. Peak 1768 (7.64, 2.80, 38.93 ppm): 12 chemical-shift based assignments, quality = 0.292, support = 1.0, residual support = 5.11: * O HD21 ASN 89 - HB3 ASN 89 3.15 +/- 0.56 85.618% * 98.4137% (0.29 10.0 1.00 5.12) = 99.966% kept HD21 ASN 89 - HB2 ASN 119 27.43 +/-12.87 2.727% * 0.4062% (0.60 1.0 0.02 0.02) = 0.013% HD21 ASN 89 - HB3 ASN 119 27.14 +/-12.79 2.241% * 0.3657% (0.54 1.0 0.02 0.02) = 0.010% HD21 ASN 57 - HB3 ASN 119 20.42 +/- 7.89 1.606% * 0.1784% (0.26 1.0 0.02 0.02) = 0.003% HD21 ASN 57 - HB2 ASN 119 21.00 +/- 7.74 1.203% * 0.1981% (0.29 1.0 0.02 0.02) = 0.003% HN ASP- 25 - HB2 ASN 119 22.21 +/- 6.97 1.604% * 0.0628% (0.09 1.0 0.02 0.02) = 0.001% HN TYR 83 - HB3 ASN 89 14.67 +/- 2.94 1.819% * 0.0390% (0.06 1.0 0.02 0.02) = 0.001% HN ASP- 25 - HB3 ASN 119 21.84 +/- 7.05 1.256% * 0.0565% (0.08 1.0 0.02 0.02) = 0.001% HN TYR 83 - HB2 ASN 119 27.70 +/-10.91 0.681% * 0.0806% (0.12 1.0 0.02 0.02) = 0.001% HN TYR 83 - HB3 ASN 119 27.33 +/-10.88 0.696% * 0.0725% (0.11 1.0 0.02 0.02) = 0.001% HD21 ASN 57 - HB3 ASN 89 26.92 +/- 3.61 0.168% * 0.0960% (0.14 1.0 0.02 0.02) = 0.000% HN ASP- 25 - HB3 ASN 89 22.13 +/- 3.89 0.382% * 0.0304% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.04 A, kept. Peak 1769 (7.07, 2.33, 39.09 ppm): 2 chemical-shift based assignments, quality = 0.304, support = 3.71, residual support = 76.7: * O T QD TYR 83 - HB2 TYR 83 2.55 +/- 0.16 93.690% * 99.9745% (0.30 10.0 10.00 3.71 76.70) = 99.998% kept QE PHE 21 - HB2 TYR 83 7.61 +/- 1.84 6.310% * 0.0255% (0.08 1.0 1.00 0.02 0.02) = 0.002% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 1770 (6.89, 2.79, 38.95 ppm): 9 chemical-shift based assignments, quality = 0.57, support = 1.15, residual support = 4.72: * O HD21 ASN 119 - HB2 ASN 119 3.23 +/- 0.55 49.352% * 62.8680% (0.70 10.0 1.00 4.72) = 70.095% kept O HD21 ASN 119 - HB3 ASN 119 3.65 +/- 0.61 36.097% * 36.6533% (0.27 10.0 1.50 4.72) = 29.891% kept HD22 ASN 15 - HB3 ASN 89 11.72 +/- 4.74 10.545% * 0.0298% (0.16 1.0 0.02 0.02) = 0.007% HD22 ASN 15 - HB2 ASN 119 25.50 +/-10.38 0.908% * 0.1350% (0.75 1.0 0.02 0.02) = 0.003% QD PHE 21 - HB2 ASN 119 19.70 +/- 6.02 0.364% * 0.1453% (0.81 1.0 0.02 0.02) = 0.001% HD22 ASN 15 - HB3 ASN 119 25.22 +/-10.23 0.945% * 0.0525% (0.29 1.0 0.02 0.02) = 0.001% QD PHE 21 - HB3 ASN 89 14.54 +/- 1.95 0.704% * 0.0320% (0.18 1.0 0.02 0.02) = 0.001% QD PHE 21 - HB3 ASN 119 19.30 +/- 6.03 0.398% * 0.0565% (0.31 1.0 0.02 0.02) = 0.001% HD21 ASN 119 - HB3 ASN 89 27.19 +/-13.45 0.688% * 0.0277% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 1771 (4.72, 2.80, 38.92 ppm): 18 chemical-shift based assignments, quality = 0.399, support = 0.02, residual support = 0.02: HA2 GLY 30 - HB2 ASN 119 22.57 +/- 8.54 5.550% * 11.7104% (0.65 0.02 0.02) = 12.727% kept HA LYS+ 20 - HB2 ASN 119 22.82 +/- 8.29 4.517% * 13.9888% (0.78 0.02 0.02) = 12.373% kept HA LYS+ 20 - HB3 ASN 89 12.91 +/- 2.59 11.520% * 4.4950% (0.25 0.02 0.02) = 10.141% kept HA2 GLY 30 - HB3 ASN 89 13.89 +/- 3.98 11.938% * 3.7629% (0.21 0.02 0.02) = 8.797% kept HA THR 61 - HB2 ASN 119 22.85 +/- 6.91 4.387% * 8.5035% (0.47 0.02 0.02) = 7.306% kept HA LYS+ 20 - HB3 ASN 119 22.46 +/- 8.31 4.949% * 6.7077% (0.37 0.02 0.02) = 6.500% kept HA2 GLY 30 - HB3 ASN 119 22.19 +/- 8.48 5.193% * 5.6152% (0.31 0.02 0.02) = 5.710% kept HA THR 39 - HB2 ASN 119 27.12 +/- 9.19 2.644% * 10.7144% (0.59 0.02 0.02) = 5.548% kept HA GLN 16 - HB2 ASN 119 22.43 +/- 9.06 6.292% * 4.3272% (0.24 0.02 0.02) = 5.332% kept HA VAL 99 - HB2 ASN 119 22.90 +/- 6.30 4.190% * 6.2856% (0.35 0.02 0.02) = 5.158% kept HA THR 39 - HB3 ASN 89 17.85 +/- 3.03 5.894% * 3.4429% (0.19 0.02 0.02) = 3.974% kept HA THR 61 - HB3 ASN 119 22.31 +/- 6.83 4.792% * 4.0775% (0.23 0.02 0.02) = 3.826% kept HA GLN 16 - HB3 ASN 89 13.40 +/- 2.98 11.717% * 1.3905% (0.08 0.02 0.02) = 3.190% kept HA THR 39 - HB3 ASN 119 26.61 +/- 9.21 3.067% * 5.1376% (0.29 0.02 0.02) = 3.085% kept HA VAL 99 - HB3 ASN 119 22.50 +/- 6.25 4.298% * 3.0140% (0.17 0.02 0.02) = 2.537% kept HA GLN 16 - HB3 ASN 119 22.17 +/- 8.93 5.506% * 2.0749% (0.12 0.02 0.02) = 2.237% kept HA VAL 99 - HB3 ASN 89 21.09 +/- 2.45 2.431% * 2.0197% (0.11 0.02 0.02) = 0.962% kept HA THR 61 - HB3 ASN 89 27.05 +/- 2.35 1.116% * 2.7324% (0.15 0.02 0.02) = 0.597% kept Distance limit 3.02 A violated in 20 structures by 5.92 A, eliminated. Peak unassigned. Peak 1772 (3.35, 3.35, 39.08 ppm): 1 diagonal assignment: * HB3 TYR 83 - HB3 TYR 83 (0.40) kept Peak 1773 (3.35, 2.33, 39.07 ppm): 1 chemical-shift based assignment, quality = 0.396, support = 3.0, residual support = 76.7: * O T HB3 TYR 83 - HB2 TYR 83 1.75 +/- 0.00 100.000% *100.0000% (0.40 10.0 10.00 3.00 76.70) = 100.000% kept Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 1779 (2.81, 2.75, 39.03 ppm): 1 diagonal assignment: * HB2 ASN 119 - HB2 ASN 119 (0.08) kept Peak 1781 (2.79, 2.82, 39.01 ppm): 2 diagonal assignments: * HB2 ASN 119 - HB2 ASN 119 (0.21) kept HB3 ASN 89 - HB3 ASN 89 (0.06) kept Peak 1786 (2.33, 3.35, 39.10 ppm): 7 chemical-shift based assignments, quality = 0.455, support = 3.0, residual support = 76.7: * O T HB2 TYR 83 - HB3 TYR 83 1.75 +/- 0.00 99.202% * 99.6883% (0.45 10.0 10.00 3.00 76.70) = 100.000% kept HB3 PRO 86 - HB3 TYR 83 12.16 +/- 0.73 0.310% * 0.0814% (0.37 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 TYR 83 21.18 +/- 5.33 0.088% * 0.0871% (0.40 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 56 - HB3 TYR 83 22.27 +/- 2.70 0.056% * 0.0814% (0.37 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 50 - HB3 TYR 83 15.62 +/- 2.58 0.181% * 0.0178% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 64 - HB3 TYR 83 19.53 +/- 2.04 0.082% * 0.0283% (0.13 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HB3 TYR 83 19.94 +/- 2.41 0.080% * 0.0157% (0.07 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 1787 (2.33, 2.33, 39.10 ppm): 1 diagonal assignment: * HB2 TYR 83 - HB2 TYR 83 (0.47) kept Peak 1788 (1.91, 1.90, 38.95 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1790 (0.39, 1.74, 38.81 ppm): 2 chemical-shift based assignments, quality = 0.969, support = 6.06, residual support = 202.8: O T QD1 ILE 48 - HB ILE 48 2.48 +/- 0.44 55.164% * 50.0000% (0.97 10.0 10.00 6.13 202.84) = 55.164% kept * O HG12 ILE 48 - HB ILE 48 2.69 +/- 0.30 44.836% * 50.0000% (0.97 10.0 1.00 5.98 202.84) = 44.836% kept Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 1791 (7.31, 1.74, 38.80 ppm): 7 chemical-shift based assignments, quality = 0.669, support = 6.8, residual support = 196.9: * O HN ILE 48 - HB ILE 48 2.47 +/- 0.26 82.452% * 75.6440% (0.66 10.0 6.85 202.84) = 96.285% kept HN VAL 47 - HB ILE 48 5.03 +/- 0.27 9.975% * 24.0922% (0.77 1.0 5.46 42.44) = 3.710% kept QD PHE 34 - HB ILE 48 9.90 +/- 0.82 1.428% * 0.0800% (0.70 1.0 0.02 0.02) = 0.002% QE PHE 34 - HB ILE 48 8.43 +/- 0.68 2.345% * 0.0306% (0.27 1.0 0.02 0.02) = 0.001% HZ PHE 34 - HB ILE 48 8.78 +/- 0.94 2.169% * 0.0306% (0.27 1.0 0.02 0.02) = 0.001% HZ2 TRP 51 - HB ILE 48 10.43 +/- 1.15 1.448% * 0.0306% (0.27 1.0 0.02 0.02) = 0.001% HN ARG+ 84 - HB ILE 48 19.74 +/- 0.90 0.184% * 0.0920% (0.81 1.0 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 1792 (2.99, 2.98, 38.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1795 (1.80, 1.80, 38.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1798 (1.47, 1.80, 38.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1799 (0.82, 1.80, 38.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1800 (0.73, 1.74, 38.76 ppm): 10 chemical-shift based assignments, quality = 0.696, support = 6.82, residual support = 202.3: * O QG2 ILE 48 - HB ILE 48 2.11 +/- 0.02 83.920% * 96.4564% (0.70 10.0 6.83 202.84) = 99.737% kept QG1 VAL 65 - HB ILE 48 5.83 +/- 1.72 7.483% * 2.7348% (0.24 1.0 1.64 2.47) = 0.252% kept QG2 VAL 65 - HB ILE 48 6.93 +/- 1.31 3.103% * 0.1199% (0.87 1.0 0.02 2.47) = 0.005% HG3 LYS+ 66 - HB ILE 48 10.70 +/- 2.15 1.773% * 0.0865% (0.62 1.0 0.02 0.02) = 0.002% HG3 LYS+ 44 - HB ILE 48 8.56 +/- 0.89 1.502% * 0.0865% (0.62 1.0 0.02 0.02) = 0.002% QG1 VAL 40 - HB ILE 48 10.92 +/- 0.74 0.643% * 0.1290% (0.93 1.0 0.02 0.02) = 0.001% QD1 ILE 68 - HB ILE 48 12.55 +/- 1.21 0.441% * 0.1264% (0.91 1.0 0.02 0.02) = 0.001% HG LEU 74 - HB ILE 48 13.21 +/- 1.56 0.392% * 0.1199% (0.87 1.0 0.02 0.02) = 0.001% QG2 ILE 101 - HB ILE 48 12.67 +/- 2.02 0.540% * 0.0858% (0.62 1.0 0.02 0.02) = 0.001% QG2 THR 96 - HB ILE 48 15.89 +/- 0.73 0.202% * 0.0549% (0.40 1.0 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 1801 (7.42, 2.06, 37.59 ppm): 2 chemical-shift based assignments, quality = 0.123, support = 5.34, residual support = 58.7: * HN GLU- 64 - HG3 GLU- 64 2.56 +/- 0.82 68.305% * 67.9678% (0.11 6.16 70.12) = 82.055% kept HN THR 61 - HG3 GLU- 64 3.76 +/- 0.84 31.695% * 32.0322% (0.20 1.56 6.27) = 17.945% kept Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 1802 (4.27, 2.28, 37.56 ppm): 19 chemical-shift based assignments, quality = 0.354, support = 5.25, residual support = 70.1: * O HA GLU- 64 - HG2 GLU- 64 3.57 +/- 0.63 52.361% * 98.6324% (0.35 10.0 5.26 70.12) = 99.956% kept HA PRO 59 - HG2 GLU- 64 6.27 +/- 2.14 23.010% * 0.0234% (0.08 1.0 0.02 0.28) = 0.010% HA CYS 121 - HG2 GLU- 64 23.12 +/- 8.21 8.293% * 0.0575% (0.21 1.0 0.02 0.02) = 0.009% HA GLU- 56 - HG2 GLU- 64 11.25 +/- 2.53 2.840% * 0.1117% (0.40 1.0 0.02 0.02) = 0.006% HA PRO 52 - HG2 GLU- 64 13.92 +/- 2.67 1.652% * 0.1178% (0.42 1.0 0.02 0.02) = 0.004% HB3 CYS 121 - HG2 GLU- 64 22.36 +/- 8.00 1.869% * 0.0764% (0.27 1.0 0.02 0.02) = 0.003% HA VAL 122 - HG2 GLU- 64 22.54 +/- 7.96 1.347% * 0.1059% (0.38 1.0 0.02 0.02) = 0.003% HB3 SER 49 - HG2 GLU- 64 13.53 +/- 3.19 3.307% * 0.0218% (0.08 1.0 0.02 0.02) = 0.001% HA GLU- 75 - HG2 GLU- 64 17.07 +/- 2.54 0.696% * 0.0946% (0.34 1.0 0.02 0.02) = 0.001% HA THR 106 - HG2 GLU- 64 17.57 +/- 5.12 0.952% * 0.0621% (0.22 1.0 0.02 0.02) = 0.001% HA ASN 119 - HG2 GLU- 64 22.31 +/- 7.12 0.996% * 0.0575% (0.21 1.0 0.02 0.02) = 0.001% HA GLU- 107 - HG2 GLU- 64 18.26 +/- 4.76 0.660% * 0.0575% (0.21 1.0 0.02 0.02) = 0.001% HA ASN 76 - HG2 GLU- 64 16.64 +/- 1.97 0.695% * 0.0529% (0.19 1.0 0.02 0.02) = 0.001% HA ARG+ 84 - HG2 GLU- 64 22.05 +/- 1.89 0.272% * 0.1178% (0.42 1.0 0.02 0.02) = 0.001% HA VAL 94 - HG2 GLU- 64 22.74 +/- 2.26 0.237% * 0.1170% (0.42 1.0 0.02 0.02) = 0.001% HA SER 85 - HG2 GLU- 64 24.25 +/- 2.63 0.234% * 0.1178% (0.42 1.0 0.02 0.02) = 0.001% HA LEU 90 - HG2 GLU- 64 27.84 +/- 2.82 0.131% * 0.0986% (0.35 1.0 0.02 0.02) = 0.000% HA ALA 11 - HG2 GLU- 64 25.03 +/- 3.88 0.215% * 0.0443% (0.16 1.0 0.02 0.02) = 0.000% HA ASP- 36 - HG2 GLU- 64 23.49 +/- 2.65 0.233% * 0.0328% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.03 A, kept. Peak 1803 (4.27, 2.06, 37.52 ppm): 22 chemical-shift based assignments, quality = 0.286, support = 4.71, residual support = 70.1: * O HA GLU- 64 - HG3 GLU- 64 3.36 +/- 0.36 61.751% * 98.7880% (0.29 10.0 4.71 70.12) = 99.972% kept HA PRO 59 - HG3 GLU- 64 6.73 +/- 2.00 20.261% * 0.0349% (0.10 1.0 0.02 0.28) = 0.012% HA GLU- 56 - HG3 GLU- 64 11.49 +/- 2.85 2.933% * 0.1024% (0.30 1.0 0.02 0.02) = 0.005% HA PRO 52 - HG3 GLU- 64 14.13 +/- 2.31 1.124% * 0.0945% (0.27 1.0 0.02 0.02) = 0.002% HA CYS 121 - HG3 GLU- 64 23.36 +/- 8.02 3.303% * 0.0316% (0.09 1.0 0.02 0.02) = 0.002% HA GLU- 75 - HG3 GLU- 64 16.77 +/- 2.11 0.662% * 0.0968% (0.28 1.0 0.02 0.02) = 0.001% HA GLU- 107 - HG3 GLU- 64 18.58 +/- 4.71 0.769% * 0.0703% (0.20 1.0 0.02 0.02) = 0.001% HB3 CYS 121 - HG3 GLU- 64 22.57 +/- 7.81 1.092% * 0.0459% (0.13 1.0 0.02 0.02) = 0.001% HA VAL 122 - HG3 GLU- 64 22.82 +/- 7.65 0.653% * 0.0743% (0.22 1.0 0.02 0.02) = 0.001% HA ASN 119 - HG3 GLU- 64 22.48 +/- 7.06 0.648% * 0.0703% (0.20 1.0 0.02 0.02) = 0.001% HA THR 106 - HG3 GLU- 64 17.87 +/- 5.13 1.200% * 0.0349% (0.10 1.0 0.02 0.02) = 0.001% HA ASN 76 - HG3 GLU- 64 16.27 +/- 1.57 0.630% * 0.0662% (0.19 1.0 0.02 0.02) = 0.001% HB3 SER 49 - HG3 GLU- 64 13.42 +/- 2.56 1.670% * 0.0216% (0.06 1.0 0.02 0.02) = 0.001% HA ARG+ 84 - HG3 GLU- 64 21.96 +/- 1.58 0.259% * 0.0945% (0.27 1.0 0.02 0.02) = 0.000% HA VAL 94 - HG3 GLU- 64 22.72 +/- 2.12 0.235% * 0.0918% (0.27 1.0 0.02 0.02) = 0.000% HA SER 85 - HG3 GLU- 64 24.25 +/- 2.48 0.224% * 0.0945% (0.27 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HG3 GLU- 64 14.77 +/- 3.13 1.055% * 0.0158% (0.05 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HG3 GLU- 64 19.08 +/- 4.61 0.771% * 0.0158% (0.05 1.0 0.02 0.02) = 0.000% HA ALA 11 - HG3 GLU- 64 25.07 +/- 3.85 0.203% * 0.0580% (0.17 1.0 0.02 0.02) = 0.000% HA LEU 90 - HG3 GLU- 64 27.90 +/- 2.53 0.120% * 0.0662% (0.19 1.0 0.02 0.02) = 0.000% HA ASP- 36 - HG3 GLU- 64 23.21 +/- 2.23 0.229% * 0.0158% (0.05 1.0 0.02 0.02) = 0.000% HA GLU- 10 - HG3 GLU- 64 25.55 +/- 4.13 0.210% * 0.0158% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.01 A, kept. Peak 1804 (2.29, 2.05, 37.57 ppm): 8 chemical-shift based assignments, quality = 0.282, support = 3.52, residual support = 70.1: * O T HG2 GLU- 64 - HG3 GLU- 64 1.75 +/- 0.00 96.481% * 97.6436% (0.28 10.0 10.00 3.52 70.12) = 99.990% kept T HG2 PRO 112 - HG3 GLU- 64 15.94 +/- 6.61 0.386% * 1.3386% (0.39 1.0 10.00 0.02 0.02) = 0.005% HB2 LYS+ 44 - HG3 GLU- 64 9.19 +/- 1.93 1.944% * 0.1345% (0.39 1.0 1.00 0.02 0.02) = 0.003% T HG3 GLU- 75 - HG3 GLU- 64 19.03 +/- 2.84 0.132% * 0.5844% (0.17 1.0 10.00 0.02 0.02) = 0.001% HB3 PRO 116 - HG3 GLU- 64 18.62 +/- 7.95 0.426% * 0.1086% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 112 - HG3 GLU- 64 16.12 +/- 7.06 0.402% * 0.0834% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 117 - HG3 GLU- 64 20.57 +/- 7.27 0.152% * 0.0584% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB VAL 80 - HG3 GLU- 64 19.68 +/- 1.75 0.077% * 0.0485% (0.14 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 1805 (2.03, 2.28, 37.66 ppm): 16 chemical-shift based assignments, quality = 0.483, support = 3.83, residual support = 70.1: O T HG3 GLU- 64 - HG2 GLU- 64 1.75 +/- 0.00 72.625% * 50.3801% (0.49 10.0 10.00 3.52 70.12) = 75.507% kept O HB3 GLU- 64 - HG2 GLU- 64 2.59 +/- 0.25 24.407% * 48.6203% (0.47 10.0 1.00 4.79 70.12) = 24.489% kept T HG2 PRO 116 - HG2 GLU- 64 17.88 +/- 7.84 0.285% * 0.3658% (0.35 1.0 10.00 0.02 0.02) = 0.002% HB2 GLU- 45 - HG2 GLU- 64 11.42 +/- 2.64 1.040% * 0.0189% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 110 - HG2 GLU- 64 18.09 +/- 6.16 0.264% * 0.0437% (0.42 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HG2 GLU- 64 15.55 +/- 7.00 0.363% * 0.0315% (0.30 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 54 - HG2 GLU- 64 14.69 +/- 3.00 0.186% * 0.0503% (0.49 1.0 1.00 0.02 0.02) = 0.000% T HG3 PRO 86 - HG2 GLU- 64 26.67 +/- 3.35 0.029% * 0.2452% (0.24 1.0 10.00 0.02 0.02) = 0.000% HG3 PRO 112 - HG2 GLU- 64 16.22 +/- 6.99 0.269% * 0.0226% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 107 - HG2 GLU- 64 18.20 +/- 4.71 0.133% * 0.0385% (0.37 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HG2 GLU- 64 18.63 +/- 2.86 0.118% * 0.0256% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 118 - HG2 GLU- 64 22.43 +/- 7.47 0.127% * 0.0189% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HG2 GLU- 64 22.79 +/- 2.98 0.045% * 0.0465% (0.45 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 10 - HG2 GLU- 64 25.44 +/- 4.11 0.032% * 0.0486% (0.47 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 18 - HG2 GLU- 64 22.09 +/- 2.31 0.043% * 0.0245% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB2 HIS+ 14 - HG2 GLU- 64 24.95 +/- 3.75 0.034% * 0.0189% (0.18 1.0 1.00 0.02 0.02) = 0.000% Reference assignment not found: HG3 GLU- 64 - HG3 GLU- 64 Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 1806 (2.03, 2.06, 37.58 ppm): 1 diagonal assignment: * HG3 GLU- 64 - HG3 GLU- 64 (0.32) kept Peak 1807 (0.36, 4.33, 37.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1808 (7.64, 2.89, 37.38 ppm): 3 chemical-shift based assignments, quality = 0.261, support = 1.89, residual support = 21.0: * O HD21 ASN 57 - HB3 ASN 57 2.45 +/- 0.35 99.693% * 99.6428% (0.26 10.0 1.89 20.99) = 100.000% kept HD21 ASN 89 - HB3 ASN 57 26.82 +/- 3.71 0.122% * 0.2789% (0.69 1.0 0.02 0.02) = 0.000% HN TYR 83 - HB3 ASN 57 23.58 +/- 2.27 0.185% * 0.0783% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 1809 (4.40, 2.90, 37.38 ppm): 14 chemical-shift based assignments, quality = 0.985, support = 2.74, residual support = 21.0: * O HA ASN 57 - HB3 ASN 57 2.89 +/- 0.22 62.125% * 99.2046% (0.99 10.0 2.74 20.99) = 99.965% kept HA PRO 112 - HB3 ASN 57 14.49 +/- 7.45 14.456% * 0.0829% (0.82 1.0 0.02 0.02) = 0.019% HA LYS+ 60 - HB3 ASN 57 7.89 +/- 1.76 11.456% * 0.0306% (0.30 1.0 0.02 0.02) = 0.006% HA PRO 116 - HB3 ASN 57 17.56 +/- 8.98 3.259% * 0.0758% (0.75 1.0 0.02 0.02) = 0.004% HA TRP 51 - HB3 ASN 57 9.01 +/- 1.91 4.140% * 0.0276% (0.27 1.0 0.02 0.02) = 0.002% HA PRO 104 - HB3 ASN 57 15.72 +/- 4.53 0.922% * 0.0957% (0.95 1.0 0.02 0.02) = 0.001% HA SER 27 - HB3 ASN 57 15.25 +/- 3.29 1.717% * 0.0445% (0.44 1.0 0.02 0.02) = 0.001% HA LYS+ 66 - HB3 ASN 57 13.28 +/- 2.80 1.069% * 0.0306% (0.30 1.0 0.02 0.02) = 0.001% HA THR 95 - HB3 ASN 57 21.89 +/- 1.99 0.162% * 0.0990% (0.98 1.0 0.02 0.02) = 0.000% HA HIS+ 14 - HB3 ASN 57 20.33 +/- 3.11 0.233% * 0.0522% (0.52 1.0 0.02 0.02) = 0.000% HA PRO 86 - HB3 ASN 57 23.87 +/- 3.06 0.141% * 0.0681% (0.68 1.0 0.02 0.02) = 0.000% HA SER 88 - HB3 ASN 57 26.09 +/- 2.94 0.103% * 0.0794% (0.79 1.0 0.02 0.02) = 0.000% HA ALA 91 - HB3 ASN 57 27.68 +/- 3.51 0.094% * 0.0681% (0.68 1.0 0.02 0.02) = 0.000% HA ALA 37 - HB3 ASN 57 24.14 +/- 2.77 0.124% * 0.0408% (0.41 1.0 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 1810 (2.90, 2.90, 37.37 ppm): 1 diagonal assignment: * HB3 ASN 57 - HB3 ASN 57 (0.94) kept Peak 1812 (8.50, 2.22, 37.05 ppm): 16 chemical-shift based assignments, quality = 0.483, support = 6.13, residual support = 81.0: * HN GLU- 18 - HG3 GLU- 18 3.51 +/- 0.66 53.211% * 98.8823% (0.48 6.14 81.11) = 99.923% kept HN GLU- 10 - HG3 GLU- 18 12.71 +/- 3.91 4.226% * 0.4546% (0.68 0.02 0.02) = 0.036% HN GLY 92 - HG3 GLU- 18 7.80 +/- 2.17 13.401% * 0.0896% (0.13 0.02 0.02) = 0.023% HN LYS+ 113 - HG3 GLU- 18 21.36 +/- 8.34 0.992% * 0.2484% (0.37 0.02 0.02) = 0.005% HN LYS+ 113 - HG3 GLU- 109 11.20 +/- 2.01 2.813% * 0.0494% (0.07 0.02 0.02) = 0.003% HN GLU- 18 - HG3 GLU- 109 21.21 +/- 7.06 1.771% * 0.0641% (0.10 0.02 0.02) = 0.002% HN GLU- 10 - HG3 GLU- 109 21.29 +/- 8.61 0.939% * 0.0905% (0.14 0.02 0.02) = 0.002% HN LYS+ 113 - HG3 GLU- 54 15.58 +/- 6.77 6.930% * 0.0111% (0.02 0.02 0.02) = 0.001% HN GLU- 10 - HG3 GLU- 54 18.39 +/- 5.55 3.623% * 0.0203% (0.03 0.02 0.02) = 0.001% HN GLY 92 - HG3 GLU- 109 24.47 +/- 9.36 4.064% * 0.0178% (0.03 0.02 0.02) = 0.001% HN LYS+ 113 - HG3 GLU- 107 13.66 +/- 3.78 3.390% * 0.0119% (0.02 0.02 0.02) = 0.001% HN GLU- 10 - HG3 GLU- 107 21.87 +/- 8.63 1.400% * 0.0218% (0.03 0.02 0.02) = 0.001% HN GLU- 18 - HG3 GLU- 107 21.65 +/- 6.61 1.195% * 0.0154% (0.02 0.02 0.02) = 0.000% HN GLU- 18 - HG3 GLU- 54 17.73 +/- 2.29 0.602% * 0.0144% (0.02 0.02 0.02) = 0.000% HN GLY 92 - HG3 GLU- 107 24.75 +/- 8.43 1.154% * 0.0043% (0.01 0.02 0.02) = 0.000% HN GLY 92 - HG3 GLU- 54 23.04 +/- 3.52 0.290% * 0.0040% (0.01 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.07 A, kept. Peak 1814 (8.22, 2.46, 36.88 ppm): 10 chemical-shift based assignments, quality = 0.68, support = 5.79, residual support = 104.3: * HN GLU- 45 - HG3 GLU- 45 2.56 +/- 0.52 91.119% * 85.2045% (0.68 5.83 105.07) = 99.274% kept HN SER 49 - HG3 GLU- 45 7.77 +/- 0.74 4.409% * 12.6061% (0.86 0.68 0.83) = 0.711% kept HN LEU 67 - HG3 GLU- 45 9.66 +/- 1.17 1.992% * 0.2581% (0.60 0.02 0.02) = 0.007% HN GLY 58 - HG3 GLU- 45 14.13 +/- 1.94 0.947% * 0.3090% (0.72 0.02 0.02) = 0.004% HN LYS+ 81 - HG3 GLU- 45 15.01 +/- 0.67 0.564% * 0.2581% (0.60 0.02 0.02) = 0.002% HN VAL 94 - HG3 GLU- 45 19.91 +/- 2.20 0.255% * 0.3928% (0.91 0.02 0.02) = 0.001% HN VAL 105 - HG3 GLU- 45 22.70 +/- 2.93 0.179% * 0.3816% (0.89 0.02 0.02) = 0.001% HN ALA 11 - HG3 GLU- 45 23.38 +/- 2.63 0.171% * 0.3252% (0.75 0.02 0.02) = 0.001% HN GLU- 12 - HG3 GLU- 45 22.36 +/- 2.16 0.191% * 0.2071% (0.48 0.02 0.02) = 0.001% HN THR 106 - HG3 GLU- 45 23.78 +/- 3.10 0.173% * 0.0576% (0.13 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 1815 (8.23, 2.13, 36.88 ppm): 11 chemical-shift based assignments, quality = 0.518, support = 5.36, residual support = 97.4: * HN GLU- 45 - HG2 GLU- 45 2.85 +/- 0.66 87.386% * 45.3597% (0.48 5.54 105.07) = 92.651% kept HN SER 49 - HG2 GLU- 45 7.59 +/- 0.61 6.023% * 51.3325% (0.97 3.11 0.83) = 7.227% kept HN LEU 67 - HG2 GLU- 45 9.80 +/- 1.29 2.561% * 1.6634% (0.80 0.12 0.02) = 0.100% HN GLY 58 - HG2 GLU- 45 13.74 +/- 2.07 1.380% * 0.3017% (0.89 0.02 0.02) = 0.010% HN LYS+ 81 - HG2 GLU- 45 15.62 +/- 0.78 0.714% * 0.2694% (0.80 0.02 0.02) = 0.004% HN VAL 105 - HG2 GLU- 45 22.42 +/- 2.94 0.379% * 0.2443% (0.72 0.02 0.02) = 0.002% HN VAL 94 - HG2 GLU- 45 20.37 +/- 2.16 0.342% * 0.2571% (0.76 0.02 0.02) = 0.002% HN GLU- 12 - HG2 GLU- 45 22.56 +/- 2.25 0.265% * 0.2311% (0.68 0.02 0.02) = 0.001% HN ALA 11 - HG2 GLU- 45 23.60 +/- 2.79 0.260% * 0.1905% (0.56 0.02 0.02) = 0.001% HN ASP- 115 - HG2 GLU- 45 22.64 +/- 6.36 0.423% * 0.0666% (0.20 0.02 0.02) = 0.001% HN THR 106 - HG2 GLU- 45 23.55 +/- 3.17 0.267% * 0.0839% (0.25 0.02 0.02) = 0.001% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 1816 (5.43, 4.31, 36.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1817 (4.80, 2.21, 36.97 ppm): 8 chemical-shift based assignments, quality = 0.543, support = 4.79, residual support = 81.1: * O HA GLU- 18 - HG3 GLU- 18 3.57 +/- 0.32 76.115% * 99.5433% (0.54 10.0 4.79 81.11) = 99.983% kept HA ASN 15 - HG3 GLU- 18 8.91 +/- 1.85 6.898% * 0.0633% (0.35 1.0 0.02 0.02) = 0.006% HA GLU- 18 - HG3 GLU- 109 20.86 +/- 7.68 9.688% * 0.0365% (0.20 1.0 0.02 0.02) = 0.005% HB THR 39 - HG3 GLU- 18 13.86 +/- 1.61 1.578% * 0.0933% (0.51 1.0 0.02 0.02) = 0.002% HA LEU 23 - HG3 GLU- 109 13.69 +/- 3.64 2.521% * 0.0553% (0.30 1.0 0.02 0.02) = 0.002% HA LEU 23 - HG3 GLU- 18 17.08 +/- 1.17 0.777% * 0.1508% (0.82 1.0 0.02 0.02) = 0.002% HA ASN 15 - HG3 GLU- 109 20.56 +/- 6.63 2.180% * 0.0232% (0.13 1.0 0.02 0.02) = 0.001% HB THR 39 - HG3 GLU- 109 27.54 +/- 4.52 0.243% * 0.0342% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.01 A, kept. Peak 1818 (4.80, 1.89, 37.06 ppm): 4 chemical-shift based assignments, quality = 0.634, support = 6.05, residual support = 81.1: * O HA GLU- 18 - HG2 GLU- 18 2.91 +/- 0.58 91.827% * 99.6921% (0.63 10.0 6.05 81.11) = 99.993% kept HA ASN 15 - HG2 GLU- 18 7.87 +/- 1.91 6.249% * 0.0634% (0.40 1.0 0.02 0.02) = 0.004% HB THR 39 - HG2 GLU- 18 14.59 +/- 1.57 1.214% * 0.0935% (0.59 1.0 0.02 0.02) = 0.001% HA LEU 23 - HG2 GLU- 18 16.55 +/- 0.75 0.710% * 0.1511% (0.96 1.0 0.02 0.02) = 0.001% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 1819 (3.87, 2.13, 36.90 ppm): 10 chemical-shift based assignments, quality = 0.987, support = 4.11, residual support = 105.1: * O HA GLU- 45 - HG2 GLU- 45 2.94 +/- 0.45 94.008% * 99.3115% (0.99 10.0 4.11 105.07) = 99.995% kept HD3 PRO 35 - HG2 GLU- 45 11.77 +/- 1.67 2.052% * 0.0728% (0.72 1.0 0.02 0.02) = 0.002% HB3 SER 77 - HG2 GLU- 45 16.63 +/- 1.46 0.677% * 0.0948% (0.94 1.0 0.02 0.02) = 0.001% HA2 GLY 114 - HG2 GLU- 45 21.61 +/- 6.52 0.481% * 0.0948% (0.94 1.0 0.02 0.02) = 0.000% HB2 SER 85 - HG2 GLU- 45 19.93 +/- 1.96 0.411% * 0.0925% (0.92 1.0 0.02 0.02) = 0.000% HD2 PRO 116 - HG2 GLU- 45 21.60 +/- 6.40 0.541% * 0.0648% (0.64 1.0 0.02 0.02) = 0.000% HB3 SER 27 - HG2 GLU- 45 21.59 +/- 1.75 0.282% * 0.1000% (0.99 1.0 0.02 0.02) = 0.000% HA LYS+ 117 - HG2 GLU- 45 22.74 +/- 7.25 0.971% * 0.0223% (0.22 1.0 0.02 0.02) = 0.000% HB3 SER 88 - HG2 GLU- 45 24.55 +/- 3.22 0.233% * 0.0899% (0.89 1.0 0.02 0.02) = 0.000% HD2 PRO 86 - HG2 GLU- 45 21.20 +/- 2.45 0.343% * 0.0567% (0.56 1.0 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 1820 (2.46, 2.13, 36.97 ppm): 2 chemical-shift based assignments, quality = 0.877, support = 3.87, residual support = 105.1: * O T HG3 GLU- 45 - HG2 GLU- 45 1.75 +/- 0.00 99.910% * 99.4764% (0.88 10.0 10.00 3.87 105.07) = 100.000% kept T HG2 PRO 112 - HG2 GLU- 45 20.10 +/- 4.87 0.090% * 0.5236% (0.46 1.0 10.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 1821 (2.22, 1.89, 37.10 ppm): 14 chemical-shift based assignments, quality = 0.923, support = 3.91, residual support = 81.0: * O HG3 GLU- 18 - HG2 GLU- 18 1.75 +/- 0.00 89.830% * 87.1710% (0.92 10.0 1.00 3.91 81.11) = 99.823% kept T HG3 GLN 16 - HG2 GLU- 18 8.75 +/- 1.74 1.412% * 9.3420% (0.27 1.0 10.00 0.73 5.35) = 0.168% kept T HG3 MET 97 - HG2 GLU- 18 11.56 +/- 1.41 0.365% * 0.9215% (0.98 1.0 10.00 0.02 0.02) = 0.004% HG3 GLU- 10 - HG2 GLU- 18 12.21 +/- 4.25 3.535% * 0.0230% (0.24 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 112 - HG2 GLU- 18 19.87 +/- 8.01 0.722% * 0.0921% (0.98 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 50 - HG2 GLU- 18 9.79 +/- 2.49 0.675% * 0.0903% (0.96 1.0 1.00 0.02 0.02) = 0.001% T HG3 GLN 102 - HG2 GLU- 18 23.04 +/- 2.74 0.050% * 0.7993% (0.85 1.0 10.00 0.02 0.02) = 0.001% T HG3 MET 126 - HG2 GLU- 18 31.15 +/-10.91 0.039% * 0.9033% (0.96 1.0 10.00 0.02 0.02) = 0.000% HB3 ASN 15 - HG2 GLU- 18 7.56 +/- 1.87 2.461% * 0.0142% (0.15 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 109 - HG2 GLU- 18 22.05 +/- 7.72 0.472% * 0.0704% (0.75 1.0 1.00 0.02 0.02) = 0.000% T HG2 MET 126 - HG2 GLU- 18 31.01 +/-10.90 0.040% * 0.3788% (0.40 1.0 10.00 0.02 0.02) = 0.000% HB2 PRO 52 - HG2 GLU- 18 14.94 +/- 1.42 0.159% * 0.0704% (0.75 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HG2 GLU- 18 18.90 +/- 1.57 0.077% * 0.0922% (0.98 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 45 - HG2 GLU- 18 14.79 +/- 1.46 0.163% * 0.0314% (0.33 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 1823 (1.89, 1.89, 37.09 ppm): 1 diagonal assignment: * HG2 GLU- 18 - HG2 GLU- 18 (0.94) kept Peak 1824 (0.96, 2.13, 36.88 ppm): 7 chemical-shift based assignments, quality = 0.693, support = 2.82, residual support = 19.0: * QG2 VAL 62 - HG2 GLU- 45 4.11 +/- 2.09 64.357% * 79.2592% (0.68 2.91 19.70) = 96.293% kept QG2 VAL 99 - HG2 GLU- 45 10.89 +/- 1.19 9.812% * 18.7087% (0.99 0.47 0.02) = 3.466% kept QG2 ILE 29 - HG2 GLU- 45 11.82 +/- 0.89 9.114% * 0.6620% (0.83 0.02 0.02) = 0.114% kept QG2 VAL 73 - HG2 GLU- 45 12.93 +/- 1.40 6.817% * 0.6347% (0.80 0.02 0.02) = 0.082% QD1 LEU 17 - HG2 GLU- 45 11.95 +/- 2.36 7.106% * 0.2446% (0.31 0.02 0.02) = 0.033% QG1 VAL 105 - HG2 GLU- 45 19.39 +/- 2.69 1.416% * 0.2704% (0.34 0.02 0.02) = 0.007% QG2 VAL 105 - HG2 GLU- 45 19.72 +/- 2.78 1.379% * 0.2204% (0.28 0.02 0.02) = 0.006% Distance limit 3.62 A violated in 5 structures by 0.92 A, kept. Peak 1825 (9.09, 2.27, 36.54 ppm): 8 chemical-shift based assignments, quality = 0.195, support = 4.53, residual support = 27.3: * HN GLU- 54 - HG3 GLU- 54 2.79 +/- 0.76 90.980% * 96.3466% (0.20 4.53 27.29) = 99.946% kept HN LYS+ 66 - HG3 GLU- 75 13.74 +/- 2.03 1.651% * 1.0066% (0.46 0.02 0.02) = 0.019% HN GLU- 54 - HG3 GLU- 107 16.74 +/- 5.65 3.989% * 0.4094% (0.19 0.02 0.02) = 0.019% HN LYS+ 66 - HG3 GLU- 54 16.55 +/- 3.13 1.141% * 0.5514% (0.25 0.02 0.02) = 0.007% HN LYS+ 66 - HG3 GLU- 107 18.09 +/- 3.65 0.978% * 0.5309% (0.24 0.02 0.02) = 0.006% HN GLU- 54 - HG3 GLU- 75 26.85 +/- 2.60 0.178% * 0.7762% (0.36 0.02 0.02) = 0.002% HN GLU- 54 - HG3 GLU- 10 18.24 +/- 4.67 0.750% * 0.1649% (0.08 0.02 0.02) = 0.001% HN LYS+ 66 - HG3 GLU- 10 23.91 +/- 4.55 0.332% * 0.2139% (0.10 0.02 0.02) = 0.001% Distance limit 3.95 A violated in 0 structures by 0.01 A, kept. Peak 1826 (8.96, 1.37, 36.77 ppm): 6 chemical-shift based assignments, quality = 0.896, support = 4.61, residual support = 13.1: HN MET 97 - HB3 LYS+ 20 2.67 +/- 0.78 48.177% * 46.3778% (0.98 5.05 13.24) = 81.242% kept * HN PHE 21 - HB3 LYS+ 20 4.10 +/- 0.42 18.309% * 12.9244% (0.44 3.11 6.60) = 8.604% kept HN THR 96 - HB3 LYS+ 20 4.75 +/- 0.97 13.853% * 10.0364% (0.56 1.91 3.14) = 5.056% kept HN ILE 19 - HB3 LYS+ 20 6.78 +/- 0.45 4.163% * 23.3006% (0.72 3.46 46.43) = 3.527% kept HN ARG+ 22 - HB3 LYS+ 20 5.91 +/- 0.60 5.771% * 7.1792% (0.64 1.20 0.45) = 1.507% kept HN LEU 17 - HB3 LYS+ 20 9.06 +/- 1.99 9.726% * 0.1816% (0.97 0.02 1.80) = 0.064% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 1827 (8.36, 2.23, 36.64 ppm): 20 chemical-shift based assignments, quality = 0.841, support = 4.1, residual support = 15.0: * HN GLU- 109 - HG3 GLU- 109 2.50 +/- 0.45 51.537% * 48.9610% (0.91 4.40 17.47) = 76.526% kept HN LYS+ 108 - HG3 GLU- 107 4.09 +/- 1.17 24.895% * 15.5676% (0.35 3.63 6.07) = 11.754% kept HN LYS+ 108 - HG3 GLU- 109 4.59 +/- 0.77 12.222% * 30.3837% (0.93 2.68 8.23) = 11.262% kept HN GLU- 109 - HG3 GLU- 107 6.53 +/- 1.43 4.010% * 3.5974% (0.34 0.86 0.02) = 0.438% kept HN ALA 103 - HG3 GLU- 109 13.89 +/- 3.74 0.624% * 0.2307% (0.94 0.02 0.02) = 0.004% HN ALA 103 - HG3 GLU- 54 16.24 +/- 5.00 1.429% * 0.0739% (0.30 0.02 0.02) = 0.003% HN GLU- 109 - HG3 GLU- 10 21.78 +/- 8.79 0.549% * 0.1129% (0.46 0.02 0.02) = 0.002% HN LYS+ 108 - HG3 GLU- 54 15.48 +/- 4.99 0.833% * 0.0728% (0.30 0.02 0.02) = 0.002% HN ALA 103 - HG3 GLU- 10 24.62 +/- 7.45 0.485% * 0.1170% (0.48 0.02 0.02) = 0.002% HN ALA 103 - HG3 GLU- 107 12.49 +/- 1.95 0.630% * 0.0870% (0.35 0.02 0.02) = 0.002% HN LYS+ 108 - HG3 GLU- 10 21.91 +/- 8.97 0.384% * 0.1152% (0.47 0.02 0.02) = 0.001% HN GLU- 109 - HG3 GLU- 54 15.91 +/- 4.87 0.531% * 0.0714% (0.29 0.02 0.02) = 0.001% HN GLY 71 - HG3 GLU- 109 21.43 +/- 5.79 0.152% * 0.1709% (0.70 0.02 0.02) = 0.001% HN GLY 71 - HG3 GLU- 107 19.62 +/- 6.18 0.318% * 0.0645% (0.26 0.02 0.02) = 0.001% HN GLU- 50 - HG3 GLU- 109 19.02 +/- 3.91 0.184% * 0.1055% (0.43 0.02 0.02) = 0.001% HN GLU- 50 - HG3 GLU- 54 11.96 +/- 1.42 0.556% * 0.0338% (0.14 0.02 0.02) = 0.001% HN GLU- 50 - HG3 GLU- 10 17.39 +/- 3.23 0.245% * 0.0535% (0.22 0.02 0.02) = 0.000% HN GLU- 50 - HG3 GLU- 107 19.23 +/- 4.29 0.254% * 0.0398% (0.16 0.02 0.02) = 0.000% HN GLY 71 - HG3 GLU- 10 23.92 +/- 4.80 0.091% * 0.0866% (0.35 0.02 0.02) = 0.000% HN GLY 71 - HG3 GLU- 54 23.32 +/- 2.90 0.070% * 0.0548% (0.22 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 1828 (8.34, 2.34, 36.71 ppm): 16 chemical-shift based assignments, quality = 0.17, support = 4.77, residual support = 26.2: * HN GLU- 50 - HG3 GLU- 50 3.61 +/- 0.63 50.122% * 71.5538% (0.14 5.13 28.30) = 92.390% kept HN GLY 114 - HG3 GLU- 56 15.09 +/- 8.11 13.453% * 20.3060% (0.50 0.41 0.02) = 7.038% kept HN GLU- 50 - HG3 GLU- 56 11.98 +/- 3.21 4.164% * 1.7672% (0.90 0.02 0.02) = 0.190% kept HN ALA 103 - HG3 GLU- 56 15.27 +/- 4.91 3.959% * 1.4277% (0.73 0.02 0.02) = 0.146% kept HN LYS+ 108 - HG3 GLU- 56 16.86 +/- 4.90 2.780% * 0.9093% (0.47 0.02 0.02) = 0.065% HN GLU- 109 - HG3 GLU- 56 17.28 +/- 4.81 1.436% * 1.5604% (0.80 0.02 0.02) = 0.058% HN GLY 114 - HG3 GLU- 50 17.32 +/- 7.76 12.111% * 0.1553% (0.08 0.02 0.02) = 0.048% HN GLU- 109 - HG3 GLU- 50 17.77 +/- 5.64 5.483% * 0.2465% (0.13 0.02 0.02) = 0.035% HN VAL 99 - HG3 GLU- 56 14.95 +/- 2.35 1.272% * 0.2882% (0.15 0.02 0.02) = 0.009% HN LYS+ 108 - HG3 GLU- 50 17.89 +/- 5.26 1.865% * 0.1436% (0.07 0.02 0.02) = 0.007% HN ASN 76 - HG3 GLU- 56 24.13 +/- 3.54 0.249% * 0.7680% (0.39 0.02 0.02) = 0.005% HN GLY 71 - HG3 GLU- 56 22.44 +/- 2.82 0.328% * 0.4159% (0.21 0.02 0.02) = 0.004% HN ALA 103 - HG3 GLU- 50 19.31 +/- 2.19 0.416% * 0.2255% (0.12 0.02 0.02) = 0.002% HN VAL 99 - HG3 GLU- 50 13.03 +/- 2.08 1.655% * 0.0455% (0.02 0.02 0.02) = 0.002% HN ASN 76 - HG3 GLU- 50 19.69 +/- 2.08 0.357% * 0.1213% (0.06 0.02 0.02) = 0.001% HN GLY 71 - HG3 GLU- 50 20.00 +/- 2.07 0.351% * 0.0657% (0.03 0.02 0.02) = 0.001% Distance limit 3.82 A violated in 0 structures by 0.11 A, kept. Peak 1829 (4.74, 1.37, 36.77 ppm): 4 chemical-shift based assignments, quality = 0.665, support = 2.71, residual support = 37.0: * O HA LYS+ 20 - HB3 LYS+ 20 2.85 +/- 0.24 92.038% * 98.4507% (0.67 10.0 2.71 37.08) = 99.893% kept HA2 GLY 30 - HB3 LYS+ 20 10.04 +/- 2.51 6.551% * 1.4767% (0.36 1.0 0.55 0.02) = 0.107% kept HA THR 39 - HB3 LYS+ 20 13.24 +/- 0.95 1.043% * 0.0442% (0.30 1.0 0.02 0.02) = 0.001% HA THR 61 - HB3 LYS+ 20 18.57 +/- 1.54 0.367% * 0.0284% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 1830 (4.53, 4.30, 36.77 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1832 (4.46, 2.33, 36.73 ppm): 16 chemical-shift based assignments, quality = 0.116, support = 2.95, residual support = 28.3: * O HA GLU- 50 - HG3 GLU- 50 3.00 +/- 0.56 59.030% * 96.4293% (0.12 10.0 2.95 28.30) = 99.825% kept HA GLU- 50 - HG3 GLU- 56 12.07 +/- 3.08 5.613% * 0.6803% (0.82 1.0 0.02 0.02) = 0.067% HB THR 24 - HG3 GLU- 56 12.36 +/- 4.80 9.849% * 0.1711% (0.21 1.0 0.02 0.02) = 0.030% HA LYS+ 111 - HG3 GLU- 56 15.49 +/- 6.73 7.791% * 0.1528% (0.18 1.0 0.02 0.02) = 0.021% HA GLN 102 - HG3 GLU- 56 14.22 +/- 4.45 1.863% * 0.4984% (0.60 1.0 0.02 0.02) = 0.016% HA ILE 100 - HG3 GLU- 56 14.22 +/- 3.57 1.433% * 0.4984% (0.60 1.0 0.02 0.02) = 0.013% HA MET 118 - HG3 GLU- 56 20.24 +/- 8.78 1.010% * 0.6155% (0.74 1.0 0.02 0.02) = 0.011% HA LYS+ 32 - HG3 GLU- 56 18.18 +/- 4.83 1.263% * 0.2341% (0.28 1.0 0.02 0.02) = 0.005% HA MET 126 - HG3 GLU- 56 26.35 +/-10.08 0.609% * 0.3611% (0.44 1.0 0.02 0.02) = 0.004% HA LYS+ 32 - HG3 GLU- 50 8.63 +/- 2.94 6.624% * 0.0332% (0.04 1.0 0.02 0.02) = 0.004% HA MET 118 - HG3 GLU- 50 21.38 +/- 7.62 1.025% * 0.0873% (0.11 1.0 0.02 0.02) = 0.002% HA MET 126 - HG3 GLU- 50 28.19 +/- 9.84 1.055% * 0.0512% (0.06 1.0 0.02 0.02) = 0.001% HA ILE 100 - HG3 GLU- 50 15.18 +/- 1.94 0.746% * 0.0706% (0.09 1.0 0.02 0.57) = 0.001% HA GLN 102 - HG3 GLU- 50 17.69 +/- 2.08 0.433% * 0.0706% (0.09 1.0 0.02 0.02) = 0.001% HA LYS+ 111 - HG3 GLU- 50 17.73 +/- 5.52 0.923% * 0.0217% (0.03 1.0 0.02 0.02) = 0.000% HB THR 24 - HG3 GLU- 50 15.66 +/- 2.29 0.735% * 0.0243% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.07 A, kept. Peak 1835 (2.45, 2.46, 36.81 ppm): 1 diagonal assignment: * HG3 GLU- 45 - HG3 GLU- 45 (0.83) kept Peak 1836 (2.34, 2.33, 36.60 ppm): 1 diagonal assignment: HG3 GLU- 56 - HG3 GLU- 56 (0.71) kept Reference assignment not found: HG3 GLU- 50 - HG3 GLU- 50 Peak 1838 (2.13, 2.46, 36.81 ppm): 10 chemical-shift based assignments, quality = 0.91, support = 3.87, residual support = 105.1: * O T HG2 GLU- 45 - HG3 GLU- 45 1.75 +/- 0.00 96.543% * 99.3848% (0.91 10.0 10.00 3.87 105.07) = 99.998% kept HB3 LEU 43 - HG3 GLU- 45 7.38 +/- 0.65 1.394% * 0.0447% (0.41 1.0 1.00 0.02 0.02) = 0.001% HB VAL 47 - HG3 GLU- 45 7.80 +/- 0.71 1.194% * 0.0307% (0.28 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HG3 GLU- 45 14.28 +/- 1.75 0.230% * 0.0836% (0.77 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 56 - HG3 GLU- 45 16.34 +/- 3.60 0.219% * 0.0723% (0.66 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HG3 GLU- 45 20.23 +/- 4.48 0.081% * 0.0895% (0.82 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 78 - HG3 GLU- 45 15.46 +/- 1.26 0.152% * 0.0447% (0.41 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 28 - HG3 GLU- 45 19.32 +/- 1.28 0.076% * 0.0893% (0.82 1.0 1.00 0.02 0.02) = 0.000% HB VAL 105 - HG3 GLU- 45 23.65 +/- 3.71 0.064% * 0.0919% (0.84 1.0 1.00 0.02 0.02) = 0.000% HB VAL 87 - HG3 GLU- 45 23.80 +/- 2.90 0.048% * 0.0684% (0.63 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 1843 (1.37, 1.37, 36.76 ppm): 1 diagonal assignment: * HB3 LYS+ 20 - HB3 LYS+ 20 (0.94) kept Peak 1846 (1.05, 1.37, 36.76 ppm): 1 chemical-shift based assignment, quality = 0.746, support = 4.06, residual support = 37.1: * O HG3 LYS+ 20 - HB3 LYS+ 20 2.75 +/- 0.27 100.000% *100.0000% (0.75 10.0 4.06 37.08) = 100.000% kept Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 1847 (0.96, 2.46, 36.82 ppm): 7 chemical-shift based assignments, quality = 0.417, support = 2.9, residual support = 19.6: * QG2 VAL 62 - HG3 GLU- 45 4.42 +/- 2.19 62.098% * 96.1925% (0.42 2.91 19.70) = 99.490% kept QG2 VAL 99 - HG3 GLU- 45 10.82 +/- 1.25 9.856% * 1.3942% (0.88 0.02 0.02) = 0.229% kept QG2 ILE 29 - HG3 GLU- 45 11.72 +/- 0.81 9.436% * 0.8939% (0.56 0.02 0.02) = 0.140% kept QG2 VAL 73 - HG3 GLU- 45 12.79 +/- 0.99 6.949% * 0.8344% (0.53 0.02 0.02) = 0.097% QD1 LEU 17 - HG3 GLU- 45 11.76 +/- 2.42 8.750% * 0.2274% (0.14 0.02 0.02) = 0.033% QG1 VAL 105 - HG3 GLU- 45 19.63 +/- 2.61 1.458% * 0.2581% (0.16 0.02 0.02) = 0.006% QG2 VAL 105 - HG3 GLU- 45 19.94 +/- 2.71 1.454% * 0.1995% (0.13 0.02 0.02) = 0.005% Distance limit 3.51 A violated in 4 structures by 0.99 A, kept. Peak 1849 (0.69, 1.37, 36.75 ppm): 9 chemical-shift based assignments, quality = 0.787, support = 2.05, residual support = 6.8: T QG2 VAL 94 - HB3 LYS+ 20 5.29 +/- 2.00 28.492% * 55.5265% (0.98 10.00 2.12 6.26) = 57.717% kept * T QG2 THR 96 - HB3 LYS+ 20 3.76 +/- 0.77 43.501% * 23.9230% (0.48 10.00 1.77 3.14) = 37.966% kept QD1 ILE 19 - HB3 LYS+ 20 6.82 +/- 0.45 6.626% * 11.1220% (0.98 1.00 4.01 46.43) = 2.688% kept HG12 ILE 19 - HB3 LYS+ 20 7.49 +/- 0.64 4.770% * 9.1977% (0.97 1.00 3.34 46.43) = 1.600% kept QG2 ILE 101 - HB3 LYS+ 20 9.77 +/- 2.32 11.295% * 0.0479% (0.84 1.00 0.02 0.02) = 0.020% QG2 ILE 68 - HB3 LYS+ 20 9.70 +/- 1.20 2.507% * 0.0555% (0.98 1.00 0.02 0.02) = 0.005% QG1 VAL 65 - HB3 LYS+ 20 12.51 +/- 1.55 1.143% * 0.0382% (0.67 1.00 0.02 0.02) = 0.002% QG2 ILE 48 - HB3 LYS+ 20 14.39 +/- 0.46 0.669% * 0.0555% (0.98 1.00 0.02 0.02) = 0.001% QG1 VAL 62 - HB3 LYS+ 20 15.08 +/- 2.88 0.998% * 0.0338% (0.59 1.00 0.02 0.02) = 0.001% Distance limit 3.53 A violated in 0 structures by 0.05 A, kept. Peak 1850 (8.82, 1.59, 36.42 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 3.11, residual support = 44.9: * O HN LYS+ 32 - HB3 LYS+ 32 3.75 +/- 0.32 93.569% * 99.8076% (0.95 10.0 3.11 44.93) = 99.993% kept HN ASN 57 - HB3 LYS+ 32 15.83 +/- 4.42 3.929% * 0.0953% (0.90 1.0 0.02 0.02) = 0.004% HN LYS+ 60 - HB3 LYS+ 32 18.14 +/- 3.47 2.502% * 0.0972% (0.92 1.0 0.02 0.02) = 0.003% Distance limit 3.96 A violated in 0 structures by 0.02 A, kept. Peak 1851 (8.76, 2.33, 36.49 ppm): 6 chemical-shift based assignments, quality = 0.2, support = 3.88, residual support = 29.7: HN GLU- 56 - HG3 GLU- 56 3.00 +/- 0.64 76.974% * 52.7684% (0.14 4.43 35.65) = 82.766% kept HN VAL 62 - HG3 GLU- 56 12.58 +/- 4.59 18.433% * 45.7966% (0.46 1.20 1.21) = 17.202% kept HN ILE 101 - HG3 GLU- 56 14.00 +/- 3.10 2.968% * 0.2631% (0.16 0.02 0.02) = 0.016% HN PHE 34 - HG3 GLU- 56 19.95 +/- 4.22 0.856% * 0.7561% (0.46 0.02 0.02) = 0.013% HN THR 95 - HG3 GLU- 56 20.60 +/- 2.67 0.363% * 0.2631% (0.16 0.02 0.02) = 0.002% HN SER 69 - HG3 GLU- 56 21.28 +/- 2.95 0.405% * 0.1526% (0.09 0.02 0.02) = 0.001% Distance limit 3.56 A violated in 0 structures by 0.03 A, kept. Peak 1852 (8.75, 2.06, 36.20 ppm): 5 chemical-shift based assignments, quality = 0.61, support = 7.14, residual support = 176.0: * O HN ILE 101 - HB ILE 101 2.76 +/- 0.46 96.387% * 99.6259% (0.61 10.0 7.14 175.97) = 99.996% kept HN VAL 62 - HB ILE 101 15.09 +/- 2.52 1.037% * 0.1422% (0.87 1.0 0.02 0.02) = 0.002% HN GLU- 56 - HB ILE 101 13.16 +/- 2.46 1.473% * 0.0934% (0.57 1.0 0.02 0.02) = 0.001% HN PHE 34 - HB ILE 101 19.29 +/- 1.59 0.426% * 0.1177% (0.72 1.0 0.02 0.02) = 0.001% HN THR 95 - HB ILE 101 16.08 +/- 2.21 0.677% * 0.0208% (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 1853 (8.44, 2.26, 36.43 ppm): 30 chemical-shift based assignments, quality = 0.39, support = 3.53, residual support = 35.2: HN LEU 74 - HG3 GLU- 75 7.20 +/- 1.09 7.540% * 61.8752% (0.62 4.20 40.06) = 38.252% kept HN ARG+ 53 - HG3 GLU- 54 4.72 +/- 0.95 18.655% * 23.4533% (0.31 3.22 47.65) = 35.870% kept HN GLU- 107 - HG3 GLU- 107 3.76 +/- 0.72 26.906% * 11.5071% (0.16 3.02 10.96) = 25.384% kept HN GLU- 107 - HG3 GLU- 109 6.50 +/- 1.98 12.664% * 0.2732% (0.04 0.30 0.02) = 0.284% kept HN ARG+ 53 - HG3 GLU- 107 17.18 +/- 5.75 3.508% * 0.1552% (0.33 0.02 0.02) = 0.045% HN CYS 123 - HG3 GLU- 54 20.06 +/- 8.91 2.617% * 0.1383% (0.29 0.02 0.02) = 0.030% HN GLY 92 - HG3 GLU- 10 12.08 +/- 5.92 5.825% * 0.0568% (0.12 0.02 0.02) = 0.027% HN GLU- 107 - HG3 GLU- 54 15.58 +/- 5.70 3.660% * 0.0715% (0.15 0.02 0.02) = 0.021% HN CYS 123 - HG3 GLU- 107 21.55 +/- 6.55 1.049% * 0.1475% (0.31 0.02 0.02) = 0.013% HN LYS+ 117 - HG3 GLU- 54 18.82 +/- 7.97 2.278% * 0.0530% (0.11 0.02 0.02) = 0.010% HN ARG+ 53 - HG3 GLU- 10 17.82 +/- 4.11 0.549% * 0.2192% (0.46 0.02 0.02) = 0.010% HN CYS 123 - HG3 GLU- 10 27.04 +/-10.89 0.507% * 0.2083% (0.44 0.02 0.02) = 0.009% HN GLU- 107 - HG3 GLU- 10 22.20 +/- 9.21 0.898% * 0.1077% (0.23 0.02 0.02) = 0.008% HN LYS+ 117 - HG3 GLU- 107 18.06 +/- 5.83 1.249% * 0.0565% (0.12 0.02 0.02) = 0.006% HN GLY 92 - HG3 GLU- 109 24.47 +/- 9.36 6.236% * 0.0097% (0.02 0.02 0.02) = 0.005% HN LEU 74 - HG3 GLU- 107 20.87 +/- 4.26 0.281% * 0.1821% (0.39 0.02 0.02) = 0.004% HN GLY 92 - HG3 GLU- 107 24.75 +/- 8.43 0.846% * 0.0402% (0.08 0.02 0.02) = 0.003% HN LEU 74 - HG3 GLU- 10 24.29 +/- 3.56 0.127% * 0.2572% (0.54 0.02 0.02) = 0.003% HN LEU 74 - HG3 GLU- 54 21.97 +/- 2.50 0.165% * 0.1709% (0.36 0.02 0.02) = 0.002% HN LYS+ 117 - HG3 GLU- 109 16.44 +/- 4.76 1.963% * 0.0136% (0.03 0.02 0.02) = 0.002% HN LYS+ 117 - HG3 GLU- 10 25.56 +/-10.10 0.313% * 0.0798% (0.17 0.02 0.02) = 0.002% HN ARG+ 53 - HG3 GLU- 109 16.93 +/- 4.48 0.636% * 0.0373% (0.08 0.02 0.02) = 0.002% HN CYS 123 - HG3 GLU- 75 32.40 +/- 8.94 0.092% * 0.2387% (0.50 0.02 0.02) = 0.002% HN ARG+ 53 - HG3 GLU- 75 26.68 +/- 2.17 0.081% * 0.2512% (0.53 0.02 0.02) = 0.002% HN CYS 123 - HG3 GLU- 109 19.01 +/- 5.65 0.509% * 0.0355% (0.07 0.02 0.02) = 0.001% HN GLU- 107 - HG3 GLU- 75 25.69 +/- 4.27 0.122% * 0.1234% (0.26 0.02 0.02) = 0.001% HN LEU 74 - HG3 GLU- 109 22.22 +/- 4.60 0.312% * 0.0438% (0.09 0.02 0.02) = 0.001% HN LYS+ 117 - HG3 GLU- 75 28.49 +/- 6.41 0.108% * 0.0914% (0.19 0.02 0.02) = 0.001% HN GLY 92 - HG3 GLU- 75 23.74 +/- 2.53 0.126% * 0.0650% (0.14 0.02 0.02) = 0.001% HN GLY 92 - HG3 GLU- 54 23.04 +/- 3.52 0.177% * 0.0377% (0.08 0.02 0.02) = 0.001% Distance limit 3.68 A violated in 0 structures by 0.03 A, kept. Peak 1854 (8.20, 1.59, 36.43 ppm): 7 chemical-shift based assignments, quality = 0.824, support = 4.72, residual support = 22.0: * HN ALA 33 - HB3 LYS+ 32 3.23 +/- 0.51 58.784% * 97.7384% (0.83 4.74 22.08) = 99.521% kept HN GLN 16 - HB3 LYS+ 32 6.08 +/- 2.93 29.009% * 0.8799% (0.17 0.21 0.58) = 0.442% kept HN ALA 11 - HB3 LYS+ 32 11.48 +/- 3.19 1.788% * 0.3632% (0.73 0.02 0.02) = 0.011% HN GLU- 45 - HB3 LYS+ 32 13.16 +/- 1.92 1.309% * 0.3969% (0.80 0.02 0.02) = 0.009% HN SER 49 - HB3 LYS+ 32 9.97 +/- 2.64 7.242% * 0.0643% (0.13 0.02 0.02) = 0.008% HN VAL 94 - HB3 LYS+ 32 11.51 +/- 2.30 1.592% * 0.2690% (0.54 0.02 0.02) = 0.007% HN VAL 105 - HB3 LYS+ 32 23.16 +/- 4.20 0.277% * 0.2882% (0.58 0.02 0.02) = 0.001% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 1855 (7.35, 1.59, 36.42 ppm): 5 chemical-shift based assignments, quality = 0.503, support = 5.13, residual support = 33.3: * QE PHE 34 - HB3 LYS+ 32 4.05 +/- 1.01 46.093% * 45.9940% (0.55 5.34 33.33) = 65.393% kept HZ PHE 34 - HB3 LYS+ 32 5.84 +/- 1.18 16.582% * 41.5455% (0.55 4.83 33.33) = 21.250% kept QD PHE 34 - HB3 LYS+ 32 4.44 +/- 0.50 35.716% * 12.1162% (0.17 4.55 33.33) = 13.348% kept HZ2 TRP 51 - HB3 LYS+ 32 15.37 +/- 2.26 1.082% * 0.1722% (0.55 0.02 0.02) = 0.006% HE22 GLN 102 - HB3 LYS+ 32 20.78 +/- 3.82 0.527% * 0.1722% (0.55 0.02 0.02) = 0.003% Distance limit 3.64 A violated in 0 structures by 0.27 A, kept. Peak 1856 (4.49, 1.59, 36.43 ppm): 9 chemical-shift based assignments, quality = 0.919, support = 4.6, residual support = 44.9: * O HA LYS+ 32 - HB3 LYS+ 32 2.61 +/- 0.17 84.675% * 99.4934% (0.92 10.0 4.60 44.93) = 99.996% kept HA GLU- 50 - HB3 LYS+ 32 7.13 +/- 2.66 12.870% * 0.0146% (0.13 1.0 0.02 0.02) = 0.002% HA CYS 123 - HB3 LYS+ 32 25.73 +/- 9.47 0.535% * 0.0967% (0.89 1.0 0.02 0.02) = 0.001% HA LYS+ 55 - HB3 LYS+ 32 15.21 +/- 3.77 0.838% * 0.0333% (0.31 1.0 0.02 0.02) = 0.000% HB THR 79 - HB3 LYS+ 32 16.84 +/- 1.40 0.361% * 0.0610% (0.56 1.0 0.02 0.02) = 0.000% HA ILE 100 - HB3 LYS+ 32 18.79 +/- 2.27 0.280% * 0.0610% (0.56 1.0 0.02 0.02) = 0.000% HA SER 77 - HB3 LYS+ 32 22.34 +/- 1.10 0.145% * 0.0967% (0.89 1.0 0.02 0.02) = 0.000% HA MET 126 - HB3 LYS+ 32 29.97 +/- 9.58 0.126% * 0.0824% (0.76 1.0 0.02 0.02) = 0.000% HA GLN 102 - HB3 LYS+ 32 21.79 +/- 2.50 0.169% * 0.0610% (0.56 1.0 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 1857 (4.24, 2.24, 36.46 ppm): 80 chemical-shift based assignments, quality = 0.537, support = 2.61, residual support = 16.1: O HA GLU- 10 - HG3 GLU- 10 3.41 +/- 0.67 10.600% * 34.2324% (0.96 10.0 1.00 2.43 14.95) = 36.316% kept O HA GLU- 54 - HG3 GLU- 54 3.11 +/- 0.45 12.085% * 12.8671% (0.36 10.0 1.00 2.63 27.29) = 15.561% kept O T HA GLU- 107 - HG3 GLU- 107 2.81 +/- 0.79 18.763% * 7.2490% (0.20 10.0 10.00 2.44 10.96) = 13.612% kept O HA GLU- 109 - HG3 GLU- 109 3.22 +/- 0.40 11.711% * 9.5223% (0.27 10.0 1.00 3.32 17.47) = 11.160% kept T HA LYS+ 108 - HG3 GLU- 109 3.54 +/- 0.74 8.537% * 11.7867% (0.33 1.0 10.00 3.24 8.23) = 10.070% kept T HA LYS+ 108 - HG3 GLU- 107 5.37 +/- 1.22 5.387% * 14.7608% (0.42 1.0 10.00 2.09 6.07) = 7.958% kept O T HA GLU- 75 - HG3 GLU- 75 3.06 +/- 0.58 13.035% * 2.9999% (0.08 10.0 10.00 2.78 41.27) = 3.913% kept T HA GLU- 107 - HG3 GLU- 109 6.15 +/- 1.63 4.897% * 2.1252% (0.16 1.0 10.00 0.73 0.02) = 1.042% kept HA ALA 11 - HG3 GLU- 10 5.66 +/- 0.72 2.143% * 1.4625% (0.59 1.0 1.00 1.40 6.03) = 0.314% kept T HA ASN 76 - HG3 GLU- 75 6.10 +/- 0.68 1.472% * 0.0709% (0.20 1.0 10.00 0.02 0.02) = 0.010% T HA GLU- 12 - HG3 GLU- 109 20.89 +/- 8.20 0.924% * 0.0579% (0.16 1.0 10.00 0.02 0.02) = 0.005% T HA ASN 119 - HG3 GLU- 54 20.66 +/- 8.74 0.702% * 0.0632% (0.18 1.0 10.00 0.02 0.02) = 0.004% T HA GLU- 10 - HG3 GLU- 54 17.86 +/- 5.43 0.305% * 0.1287% (0.36 1.0 10.00 0.02 0.02) = 0.004% T HA GLU- 107 - HG3 GLU- 54 15.69 +/- 5.84 0.579% * 0.0632% (0.18 1.0 10.00 0.02 0.02) = 0.004% T HA GLU- 10 - HG3 GLU- 107 21.57 +/- 8.67 0.220% * 0.1476% (0.42 1.0 10.00 0.02 0.02) = 0.003% T HA GLU- 10 - HG3 GLU- 109 20.99 +/- 8.67 0.250% * 0.1179% (0.33 1.0 10.00 0.02 0.02) = 0.003% T HA LYS+ 108 - HG3 GLU- 54 15.87 +/- 5.28 0.190% * 0.1287% (0.36 1.0 10.00 0.02 0.02) = 0.002% HA GLU- 12 - HG3 GLU- 10 7.55 +/- 1.38 1.019% * 0.0168% (0.47 1.0 1.00 0.02 0.02) = 0.002% T HA GLU- 12 - HG3 GLU- 107 21.69 +/- 8.40 0.230% * 0.0725% (0.20 1.0 10.00 0.02 0.02) = 0.002% HA GLU- 109 - HG3 GLU- 107 7.83 +/- 1.31 1.178% * 0.0119% (0.34 1.0 1.00 0.02 0.02) = 0.001% T HA ALA 42 - HG3 GLU- 10 23.44 +/- 3.17 0.035% * 0.3385% (0.95 1.0 10.00 0.02 0.02) = 0.001% T HB3 SER 49 - HG3 GLU- 10 18.88 +/- 3.79 0.072% * 0.1476% (0.42 1.0 10.00 0.02 0.02) = 0.001% T HA ASN 119 - HG3 GLU- 107 20.56 +/- 7.34 0.129% * 0.0725% (0.20 1.0 10.00 0.02 0.02) = 0.001% HA GLU- 54 - HG3 GLU- 107 16.90 +/- 6.07 0.595% * 0.0148% (0.42 1.0 1.00 0.02 0.02) = 0.001% T HA GLU- 12 - HG3 GLU- 54 16.87 +/- 4.33 0.116% * 0.0632% (0.18 1.0 10.00 0.02 0.02) = 0.001% HA PRO 59 - HG3 GLU- 54 11.09 +/- 2.12 0.397% * 0.0108% (0.30 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 108 - HG3 GLU- 10 21.63 +/- 9.00 0.123% * 0.0342% (0.96 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 54 - HG3 GLU- 10 19.40 +/- 5.43 0.111% * 0.0342% (0.96 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 109 - HG3 GLU- 10 21.48 +/- 8.70 0.130% * 0.0277% (0.78 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 107 - HG3 GLU- 10 22.06 +/- 9.28 0.211% * 0.0168% (0.47 1.0 1.00 0.02 0.02) = 0.000% T HA LYS+ 108 - HG3 GLU- 75 26.58 +/- 5.11 0.022% * 0.1336% (0.38 1.0 10.00 0.02 0.02) = 0.000% T HB3 SER 49 - HG3 GLU- 107 21.28 +/- 4.31 0.045% * 0.0637% (0.18 1.0 10.00 0.02 0.02) = 0.000% T HA ALA 42 - HG3 GLU- 109 24.81 +/- 3.78 0.023% * 0.1166% (0.33 1.0 10.00 0.02 0.02) = 0.000% T HB3 SER 49 - HG3 GLU- 109 21.02 +/- 4.20 0.052% * 0.0508% (0.14 1.0 10.00 0.02 0.02) = 0.000% T HA GLU- 64 - HG3 GLU- 75 17.27 +/- 2.94 0.098% * 0.0267% (0.07 1.0 10.00 0.02 0.02) = 0.000% HA PRO 59 - HG3 GLU- 107 17.21 +/- 5.14 0.209% * 0.0124% (0.35 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 109 - HG3 GLU- 54 14.99 +/- 4.95 0.232% * 0.0104% (0.29 1.0 1.00 0.02 0.02) = 0.000% T HA GLU- 64 - HG3 GLU- 107 19.23 +/- 4.87 0.081% * 0.0295% (0.08 1.0 10.00 0.02 0.02) = 0.000% HA SER 49 - HG3 GLU- 54 12.44 +/- 1.19 0.194% * 0.0123% (0.35 1.0 1.00 0.02 0.02) = 0.000% T HA GLU- 64 - HG3 GLU- 54 16.93 +/- 2.72 0.092% * 0.0257% (0.07 1.0 10.00 0.02 0.02) = 0.000% T HA GLU- 10 - HG3 GLU- 75 27.62 +/- 2.78 0.017% * 0.1336% (0.38 1.0 10.00 0.02 0.02) = 0.000% HA PRO 59 - HG3 GLU- 109 17.30 +/- 5.30 0.203% * 0.0099% (0.28 1.0 1.00 0.02 0.02) = 0.000% HA ALA 11 - HG3 GLU- 109 20.88 +/- 7.75 0.254% * 0.0072% (0.20 1.0 1.00 0.02 0.02) = 0.000% HA SER 49 - HG3 GLU- 10 19.51 +/- 3.12 0.055% * 0.0327% (0.92 1.0 1.00 0.02 0.02) = 0.000% HA ALA 42 - HG3 GLU- 75 14.08 +/- 1.83 0.128% * 0.0132% (0.37 1.0 1.00 0.02 0.02) = 0.000% T HA ASN 76 - HG3 GLU- 107 26.51 +/- 3.58 0.021% * 0.0784% (0.22 1.0 10.00 0.02 0.02) = 0.000% HA GLU- 54 - HG3 GLU- 109 16.77 +/- 4.63 0.139% * 0.0118% (0.33 1.0 1.00 0.02 0.02) = 0.000% T HA GLU- 107 - HG3 GLU- 75 26.15 +/- 4.71 0.025% * 0.0656% (0.18 1.0 10.00 0.02 0.02) = 0.000% HA ASN 119 - HG3 GLU- 109 18.94 +/- 6.12 0.266% * 0.0058% (0.16 1.0 1.00 0.02 0.02) = 0.000% T HA ASN 76 - HG3 GLU- 54 25.89 +/- 2.36 0.021% * 0.0683% (0.19 1.0 10.00 0.02 0.02) = 0.000% HA ASN 119 - HG3 GLU- 10 27.28 +/-11.09 0.074% * 0.0168% (0.47 1.0 1.00 0.02 0.02) = 0.000% T HA ASN 119 - HG3 GLU- 75 30.84 +/- 7.59 0.019% * 0.0656% (0.18 1.0 10.00 0.02 0.02) = 0.000% HA ALA 11 - HG3 GLU- 107 21.52 +/- 7.96 0.125% * 0.0090% (0.25 1.0 1.00 0.02 0.02) = 0.000% HA ALA 11 - HG3 GLU- 54 17.12 +/- 4.75 0.131% * 0.0079% (0.22 1.0 1.00 0.02 0.02) = 0.000% HA PRO 59 - HG3 GLU- 10 24.67 +/- 5.01 0.034% * 0.0288% (0.81 1.0 1.00 0.02 0.02) = 0.000% T HA GLU- 12 - HG3 GLU- 75 29.10 +/- 2.93 0.015% * 0.0656% (0.18 1.0 10.00 0.02 0.02) = 0.000% HA ASP- 82 - HG3 GLU- 75 10.15 +/- 2.09 0.488% * 0.0018% (0.05 1.0 1.00 0.02 0.02) = 0.000% T HA GLU- 75 - HG3 GLU- 107 25.33 +/- 4.01 0.027% * 0.0332% (0.09 1.0 10.00 0.02 0.02) = 0.000% HA SER 49 - HG3 GLU- 107 20.56 +/- 4.39 0.053% * 0.0141% (0.40 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 49 - HG3 GLU- 54 14.29 +/- 1.31 0.126% * 0.0055% (0.16 1.0 1.00 0.02 0.02) = 0.000% HA ALA 42 - HG3 GLU- 54 20.65 +/- 1.94 0.053% * 0.0127% (0.36 1.0 1.00 0.02 0.02) = 0.000% HA SER 49 - HG3 GLU- 109 20.30 +/- 4.00 0.059% * 0.0112% (0.32 1.0 1.00 0.02 0.02) = 0.000% T HA GLU- 75 - HG3 GLU- 54 26.12 +/- 2.96 0.020% * 0.0289% (0.08 1.0 10.00 0.02 0.02) = 0.000% HA PRO 59 - HG3 GLU- 75 22.71 +/- 3.85 0.042% * 0.0113% (0.32 1.0 1.00 0.02 0.02) = 0.000% T HA ASP- 82 - HG3 GLU- 109 27.67 +/- 6.22 0.025% * 0.0161% (0.05 1.0 10.00 0.02 0.02) = 0.000% HA SER 49 - HG3 GLU- 75 22.28 +/- 2.20 0.030% * 0.0127% (0.36 1.0 1.00 0.02 0.02) = 0.000% HA ALA 42 - HG3 GLU- 107 24.53 +/- 3.02 0.024% * 0.0146% (0.41 1.0 1.00 0.02 0.02) = 0.000% HA ASN 76 - HG3 GLU- 10 27.52 +/- 3.38 0.018% * 0.0182% (0.51 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 54 - HG3 GLU- 75 27.76 +/- 3.28 0.018% * 0.0134% (0.38 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 109 - HG3 GLU- 75 27.12 +/- 5.03 0.021% * 0.0108% (0.30 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 49 - HG3 GLU- 75 21.08 +/- 2.32 0.035% * 0.0058% (0.16 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 64 - HG3 GLU- 109 19.84 +/- 4.90 0.069% * 0.0024% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA ALA 11 - HG3 GLU- 75 27.71 +/- 3.61 0.019% * 0.0082% (0.23 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 82 - HG3 GLU- 10 23.24 +/- 3.63 0.032% * 0.0047% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 64 - HG3 GLU- 10 26.90 +/- 4.04 0.021% * 0.0068% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 75 - HG3 GLU- 10 27.60 +/- 3.08 0.017% * 0.0077% (0.22 1.0 1.00 0.02 0.02) = 0.000% HA ASN 76 - HG3 GLU- 109 27.50 +/- 4.09 0.018% * 0.0063% (0.18 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 75 - HG3 GLU- 109 26.49 +/- 4.61 0.022% * 0.0026% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 82 - HG3 GLU- 107 26.74 +/- 5.54 0.027% * 0.0020% (0.06 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 82 - HG3 GLU- 54 27.59 +/- 2.33 0.017% * 0.0018% (0.05 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 1874 (2.24, 2.24, 36.44 ppm): 5 diagonal assignments: * HG3 GLU- 10 - HG3 GLU- 10 (0.99) kept HG3 GLU- 107 - HG3 GLU- 107 (0.21) kept HG3 GLU- 109 - HG3 GLU- 109 (0.20) kept HG3 GLU- 54 - HG3 GLU- 54 (0.15) kept HG3 GLU- 75 - HG3 GLU- 75 (0.05) kept Peak 1879 (2.01, 2.25, 36.44 ppm): 80 chemical-shift based assignments, quality = 0.442, support = 2.52, residual support = 19.0: * O HB3 GLU- 10 - HG3 GLU- 10 2.81 +/- 0.24 14.060% * 45.8419% (0.66 10.0 1.00 2.60 14.95) = 45.033% kept O T HB3 GLU- 107 - HG3 GLU- 107 2.76 +/- 0.21 15.172% * 25.7441% (0.37 10.0 10.00 2.83 10.96) = 27.290% kept O HB3 GLU- 54 - HG3 GLU- 54 2.78 +/- 0.25 14.831% * 13.8310% (0.20 10.0 1.00 2.19 27.29) = 14.332% kept O T HB3 GLU- 75 - HG3 GLU- 75 2.53 +/- 0.19 19.062% * 9.7151% (0.14 10.0 10.00 1.96 41.27) = 12.939% kept HB2 LYS+ 108 - HG3 GLU- 107 5.93 +/- 1.52 3.929% * 0.7328% (0.10 1.0 1.00 2.11 6.07) = 0.201% kept HB2 LYS+ 108 - HG3 GLU- 109 5.05 +/- 0.61 3.148% * 0.5515% (0.07 1.0 1.00 2.31 8.23) = 0.121% kept HG3 PRO 112 - HG3 GLU- 10 22.12 +/- 9.76 4.120% * 0.0661% (0.95 1.0 1.00 0.02 0.02) = 0.019% T HB3 GLU- 107 - HG3 GLU- 54 15.72 +/- 5.61 0.628% * 0.2255% (0.32 1.0 10.00 0.02 0.02) = 0.010% T HB2 HIS+ 14 - HG3 GLU- 107 22.40 +/- 7.72 0.320% * 0.2691% (0.39 1.0 10.00 0.02 0.02) = 0.006% HB2 GLU- 18 - HG3 GLU- 10 13.05 +/- 4.36 1.132% * 0.0666% (0.95 1.0 1.00 0.02 0.02) = 0.005% HG3 PRO 112 - HG3 GLU- 54 14.92 +/- 7.32 2.854% * 0.0242% (0.35 1.0 1.00 0.02 0.02) = 0.005% HB3 PRO 31 - HG3 GLU- 10 10.01 +/- 3.13 0.911% * 0.0510% (0.73 1.0 1.00 0.02 0.02) = 0.003% HG3 PRO 112 - HG3 GLU- 107 11.87 +/- 3.72 1.621% * 0.0276% (0.40 1.0 1.00 0.02 0.02) = 0.003% T HB3 GLU- 10 - HG3 GLU- 107 21.56 +/- 9.18 0.213% * 0.1916% (0.27 1.0 10.00 0.02 0.02) = 0.003% HG2 PRO 112 - HG3 GLU- 10 21.87 +/- 9.61 0.912% * 0.0382% (0.55 1.0 1.00 0.02 0.02) = 0.002% T HB2 HIS+ 14 - HG3 GLU- 54 16.79 +/- 4.20 0.141% * 0.2358% (0.34 1.0 10.00 0.02 0.02) = 0.002% T HB3 GLU- 10 - HG3 GLU- 54 17.96 +/- 5.09 0.165% * 0.1678% (0.24 1.0 10.00 0.02 0.02) = 0.002% HB3 GLU- 107 - HG3 GLU- 109 6.87 +/- 1.33 1.433% * 0.0177% (0.25 1.0 1.00 0.02 0.02) = 0.002% HB2 HIS+ 14 - HG3 GLU- 10 11.71 +/- 2.39 0.373% * 0.0644% (0.92 1.0 1.00 0.02 0.02) = 0.002% HG2 PRO 116 - HG3 GLU- 109 15.46 +/- 4.61 0.991% * 0.0181% (0.26 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 112 - HG3 GLU- 109 9.75 +/- 2.10 0.827% * 0.0190% (0.27 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 116 - HG3 GLU- 107 17.22 +/- 5.57 0.582% * 0.0264% (0.38 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 110 - HG3 GLU- 10 22.76 +/- 8.89 0.847% * 0.0166% (0.24 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 112 - HG3 GLU- 54 14.31 +/- 7.01 0.944% * 0.0140% (0.20 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 31 - HG3 GLU- 107 19.81 +/- 8.20 0.597% * 0.0213% (0.30 1.0 1.00 0.02 0.02) = 0.001% T HG3 GLU- 64 - HG3 GLU- 75 19.03 +/- 2.84 0.082% * 0.1486% (0.21 1.0 10.00 0.02 0.02) = 0.001% HB2 PRO 86 - HG3 GLU- 10 13.76 +/- 6.40 1.220% * 0.0090% (0.13 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 107 - HG3 GLU- 10 22.00 +/- 9.04 0.177% * 0.0616% (0.88 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 31 - HG3 GLU- 109 19.37 +/- 7.99 0.634% * 0.0146% (0.21 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 112 - HG3 GLU- 109 9.73 +/- 2.19 0.820% * 0.0110% (0.16 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 116 - HG3 GLU- 54 18.02 +/- 7.90 0.377% * 0.0231% (0.33 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 112 - HG3 GLU- 107 11.85 +/- 3.16 0.538% * 0.0160% (0.23 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 116 - HG3 GLU- 10 24.76 +/-10.25 0.129% * 0.0631% (0.90 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 54 - HG3 GLU- 10 18.84 +/- 5.54 0.206% * 0.0378% (0.54 1.0 1.00 0.02 0.02) = 0.001% T HB3 GLU- 107 - HG3 GLU- 75 25.86 +/- 4.51 0.025% * 0.2607% (0.37 1.0 10.00 0.02 0.02) = 0.000% HB3 LYS+ 110 - HG3 GLU- 109 6.52 +/- 0.84 1.224% * 0.0048% (0.07 1.0 1.00 0.02 10.93) = 0.000% HB3 MET 118 - HG3 GLU- 54 20.48 +/- 8.31 0.227% * 0.0236% (0.34 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 54 - HG3 GLU- 107 16.57 +/- 5.89 0.303% * 0.0158% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 118 - HG3 GLU- 109 18.43 +/- 5.32 0.237% * 0.0185% (0.26 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 18 - HG3 GLU- 109 22.63 +/- 7.60 0.212% * 0.0191% (0.27 1.0 1.00 0.02 0.02) = 0.000% HB2 HIS+ 14 - HG3 GLU- 109 21.60 +/- 6.98 0.207% * 0.0185% (0.26 1.0 1.00 0.02 0.02) = 0.000% T HB2 HIS+ 14 - HG3 GLU- 75 29.02 +/- 2.95 0.014% * 0.2725% (0.39 1.0 10.00 0.02 0.02) = 0.000% HB3 LYS+ 110 - HG3 GLU- 54 15.90 +/- 5.71 0.546% * 0.0061% (0.09 1.0 1.00 0.02 0.02) = 0.000% T HB3 GLU- 10 - HG3 GLU- 75 27.53 +/- 3.11 0.017% * 0.1940% (0.28 1.0 10.00 0.02 0.02) = 0.000% HB2 GLU- 18 - HG3 GLU- 107 22.93 +/- 6.89 0.112% * 0.0278% (0.40 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 10 - HG3 GLU- 109 21.02 +/- 9.03 0.229% * 0.0132% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 118 - HG3 GLU- 107 20.08 +/- 6.39 0.108% * 0.0269% (0.39 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 64 - HG3 GLU- 75 18.66 +/- 3.44 0.142% * 0.0194% (0.28 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 118 - HG3 GLU- 10 26.80 +/- 9.75 0.043% * 0.0644% (0.92 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HG3 GLU- 54 15.22 +/- 2.96 0.139% * 0.0187% (0.27 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 110 - HG3 GLU- 107 10.64 +/- 1.86 0.339% * 0.0070% (0.10 1.0 1.00 0.02 0.02) = 0.000% T HB3 GLU- 75 - HG3 GLU- 107 25.66 +/- 4.55 0.024% * 0.0959% (0.14 1.0 10.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HG3 GLU- 54 15.61 +/- 5.65 0.377% * 0.0061% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 64 - HG3 GLU- 54 14.84 +/- 2.71 0.130% * 0.0168% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 54 - HG3 GLU- 109 16.45 +/- 4.63 0.177% * 0.0109% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HG3 GLU- 10 21.89 +/- 9.04 0.109% * 0.0166% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 64 - HG3 GLU- 107 18.19 +/- 4.72 0.086% * 0.0192% (0.27 1.0 1.00 0.02 0.02) = 0.000% T HB3 GLU- 75 - HG3 GLU- 54 26.65 +/- 2.87 0.019% * 0.0840% (0.12 1.0 10.00 0.02 0.02) = 0.000% HG3 GLU- 64 - HG3 GLU- 54 15.81 +/- 2.97 0.120% * 0.0129% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 18 - HG3 GLU- 75 19.61 +/- 2.32 0.051% * 0.0282% (0.40 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 64 - HG3 GLU- 109 18.62 +/- 4.68 0.089% * 0.0132% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 18 - HG3 GLU- 54 19.65 +/- 2.38 0.048% * 0.0244% (0.35 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 64 - HG3 GLU- 10 25.76 +/- 4.48 0.025% * 0.0458% (0.66 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 64 - HG3 GLU- 107 19.59 +/- 4.90 0.077% * 0.0147% (0.21 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 64 - HG3 GLU- 10 26.63 +/- 4.05 0.021% * 0.0351% (0.50 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 64 - HG3 GLU- 109 20.03 +/- 4.62 0.066% * 0.0101% (0.14 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - HG3 GLU- 75 27.55 +/- 6.21 0.024% * 0.0267% (0.38 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 112 - HG3 GLU- 75 25.66 +/- 4.71 0.023% * 0.0280% (0.40 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - HG3 GLU- 75 25.30 +/- 2.29 0.020% * 0.0216% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 118 - HG3 GLU- 75 31.31 +/- 6.20 0.016% * 0.0273% (0.39 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HG3 GLU- 10 27.03 +/- 3.46 0.018% * 0.0230% (0.33 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HG3 GLU- 75 25.28 +/- 5.02 0.024% * 0.0162% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 86 - HG3 GLU- 107 23.96 +/- 7.09 0.090% * 0.0038% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 54 - HG3 GLU- 75 27.23 +/- 3.68 0.020% * 0.0160% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 110 - HG3 GLU- 75 26.95 +/- 7.00 0.033% * 0.0070% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 86 - HG3 GLU- 109 24.02 +/- 7.06 0.076% * 0.0026% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HG3 GLU- 75 25.83 +/- 4.47 0.024% * 0.0070% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HG3 GLU- 109 26.85 +/- 4.91 0.023% * 0.0066% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 86 - HG3 GLU- 75 20.92 +/- 1.96 0.035% * 0.0038% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 86 - HG3 GLU- 54 22.93 +/- 4.41 0.036% * 0.0033% (0.05 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 1882 (1.59, 1.59, 36.44 ppm): 1 diagonal assignment: * HB3 LYS+ 32 - HB3 LYS+ 32 (0.97) kept Peak 1891 (0.56, 2.08, 36.16 ppm): 3 chemical-shift based assignments, quality = 0.861, support = 6.38, residual support = 175.9: * O T QD1 ILE 101 - HB ILE 101 3.02 +/- 0.28 80.416% * 99.8427% (0.86 10.0 10.00 6.38 175.97) = 99.972% kept QD1 LEU 23 - HB ILE 101 5.70 +/- 1.19 17.514% * 0.1220% (0.20 1.0 1.00 0.11 0.13) = 0.027% QG2 VAL 122 - HB ILE 101 17.09 +/- 5.35 2.070% * 0.0353% (0.30 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 1894 (2.07, 2.06, 36.16 ppm): 1 diagonal assignment: * HB ILE 101 - HB ILE 101 (0.71) kept Peak 1895 (1.63, 2.06, 36.09 ppm): 10 chemical-shift based assignments, quality = 0.757, support = 5.86, residual support = 175.9: * O HG12 ILE 101 - HB ILE 101 2.51 +/- 0.23 71.932% * 99.3643% (0.76 10.0 5.86 175.97) = 99.973% kept HG2 ARG+ 22 - HB ILE 101 6.14 +/- 1.99 14.151% * 0.0524% (0.40 1.0 0.02 11.27) = 0.010% HG LEU 23 - HB ILE 101 7.75 +/- 1.83 6.863% * 0.0994% (0.76 1.0 0.02 0.13) = 0.010% HB ILE 68 - HB ILE 101 9.36 +/- 1.69 1.958% * 0.0987% (0.75 1.0 0.02 0.02) = 0.003% HG2 LYS+ 110 - HB ILE 101 14.36 +/- 4.36 2.739% * 0.0485% (0.37 1.0 0.02 0.02) = 0.002% HB VAL 122 - HB ILE 101 20.53 +/- 6.25 0.702% * 0.0987% (0.75 1.0 0.02 0.02) = 0.001% HG LEU 43 - HB ILE 101 15.09 +/- 1.30 0.421% * 0.0987% (0.75 1.0 0.02 0.02) = 0.001% HB3 PRO 52 - HB ILE 101 13.53 +/- 1.98 0.698% * 0.0340% (0.26 1.0 0.02 0.02) = 0.000% HG3 LYS+ 78 - HB ILE 101 20.55 +/- 2.09 0.164% * 0.0832% (0.63 1.0 0.02 0.02) = 0.000% HD3 LYS+ 32 - HB ILE 101 17.67 +/- 2.82 0.373% * 0.0222% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 1896 (1.28, 2.07, 36.14 ppm): 6 chemical-shift based assignments, quality = 0.893, support = 5.86, residual support = 176.0: * O HG13 ILE 101 - HB ILE 101 2.49 +/- 0.23 91.213% * 99.6207% (0.89 10.0 5.86 175.97) = 99.994% kept QB ALA 103 - HB ILE 101 6.40 +/- 0.80 6.382% * 0.0529% (0.47 1.0 0.02 0.02) = 0.004% HB2 LYS+ 55 - HB ILE 101 12.51 +/- 2.66 1.250% * 0.0805% (0.72 1.0 0.02 0.02) = 0.001% HB3 LEU 74 - HB ILE 101 13.83 +/- 1.62 0.631% * 0.0840% (0.75 1.0 0.02 0.02) = 0.001% HG2 LYS+ 32 - HB ILE 101 17.25 +/- 2.35 0.372% * 0.0650% (0.58 1.0 0.02 0.02) = 0.000% HG2 LYS+ 81 - HB ILE 101 22.55 +/- 1.98 0.151% * 0.0970% (0.87 1.0 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 1897 (0.72, 2.07, 36.17 ppm): 11 chemical-shift based assignments, quality = 0.774, support = 7.15, residual support = 175.7: * O QG2 ILE 101 - HB ILE 101 2.10 +/- 0.02 82.439% * 96.6973% (0.77 10.0 7.16 175.97) = 99.823% kept QG2 VAL 65 - HB ILE 101 7.84 +/- 3.19 4.917% * 2.6779% (0.57 1.0 0.75 4.44) = 0.165% kept QD1 ILE 68 - HB ILE 101 6.98 +/- 1.69 6.664% * 0.0809% (0.65 1.0 0.02 0.02) = 0.007% QG1 VAL 65 - HB ILE 101 9.26 +/- 3.17 2.596% * 0.0619% (0.50 1.0 0.02 4.44) = 0.002% QG2 THR 96 - HB ILE 101 10.70 +/- 1.81 0.871% * 0.0855% (0.68 1.0 0.02 0.02) = 0.001% QG2 ILE 48 - HB ILE 101 12.76 +/- 2.39 0.523% * 0.0951% (0.76 1.0 0.02 0.02) = 0.001% HG LEU 74 - HB ILE 101 13.45 +/- 1.56 0.364% * 0.1175% (0.94 1.0 0.02 0.02) = 0.001% QG1 VAL 40 - HB ILE 101 13.52 +/- 1.13 0.333% * 0.0855% (0.68 1.0 0.02 0.02) = 0.000% HG3 LYS+ 66 - HB ILE 101 11.92 +/- 2.66 0.666% * 0.0402% (0.32 1.0 0.02 7.91) = 0.000% HG3 LYS+ 44 - HB ILE 101 14.48 +/- 1.93 0.301% * 0.0402% (0.32 1.0 0.02 0.02) = 0.000% QD1 ILE 19 - HB ILE 101 13.97 +/- 1.40 0.325% * 0.0182% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 1898 (4.98, 1.96, 35.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1899 (1.99, 1.96, 35.77 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1909 (2.23, 2.25, 35.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1911 (8.83, 1.85, 34.49 ppm): 9 chemical-shift based assignments, quality = 0.754, support = 5.4, residual support = 58.4: * O HN LYS+ 60 - HB3 LYS+ 60 3.73 +/- 0.34 81.891% * 99.5459% (0.75 10.0 5.40 58.44) = 99.982% kept HN LYS+ 60 - HB2 LYS+ 66 10.95 +/- 2.29 6.485% * 0.1130% (0.86 1.0 0.02 0.02) = 0.009% HN ASN 57 - HB3 LYS+ 60 10.46 +/- 1.77 5.401% * 0.0628% (0.48 1.0 0.02 0.02) = 0.004% HN ASN 57 - HB2 LYS+ 66 14.75 +/- 2.62 3.188% * 0.0714% (0.54 1.0 0.02 0.02) = 0.003% HN LYS+ 32 - HB2 LYS+ 66 18.87 +/- 2.08 0.843% * 0.0866% (0.66 1.0 0.02 0.02) = 0.001% HN LYS+ 32 - HB3 LYS+ 60 21.33 +/- 2.19 0.558% * 0.0762% (0.58 1.0 0.02 0.02) = 0.001% HN LYS+ 60 - HB3 LYS+ 72 20.14 +/- 2.09 0.695% * 0.0184% (0.14 1.0 0.02 0.02) = 0.000% HN LYS+ 32 - HB3 LYS+ 72 21.56 +/- 1.47 0.465% * 0.0141% (0.11 1.0 0.02 0.02) = 0.000% HN ASN 57 - HB3 LYS+ 72 22.62 +/- 3.06 0.473% * 0.0116% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.10 A, kept. Peak 1912 (4.43, 1.66, 34.55 ppm): 18 chemical-shift based assignments, quality = 0.616, support = 4.0, residual support = 35.9: * O HA LYS+ 66 - HB3 LYS+ 66 2.75 +/- 0.27 85.483% * 98.8044% (0.62 10.0 4.00 35.93) = 99.989% kept HA LYS+ 66 - HB3 MET 97 10.14 +/- 1.55 1.973% * 0.0938% (0.58 1.0 0.02 0.02) = 0.002% HA LYS+ 111 - HB3 MET 97 19.54 +/- 5.01 1.134% * 0.1366% (0.85 1.0 0.02 0.02) = 0.002% HA PRO 116 - HB3 MET 97 22.61 +/- 7.41 3.239% * 0.0341% (0.21 1.0 0.02 0.02) = 0.001% HB THR 24 - HB3 LYS+ 66 15.96 +/- 2.22 0.621% * 0.1435% (0.89 1.0 0.02 0.02) = 0.001% HB THR 24 - HB3 MET 97 15.37 +/- 1.56 0.608% * 0.1363% (0.85 1.0 0.02 0.02) = 0.001% HA PRO 86 - HB3 MET 97 10.89 +/- 1.51 1.857% * 0.0422% (0.26 1.0 0.02 0.02) = 0.001% HA LYS+ 111 - HB3 LYS+ 66 19.29 +/- 4.71 0.425% * 0.1438% (0.90 1.0 0.02 0.02) = 0.001% HA GLU- 50 - HB3 LYS+ 66 15.97 +/- 2.13 0.908% * 0.0400% (0.25 1.0 0.02 0.02) = 0.000% HA GLU- 50 - HB3 MET 97 13.59 +/- 1.36 0.847% * 0.0380% (0.24 1.0 0.02 0.02) = 0.000% HA MET 118 - HB3 MET 97 24.00 +/- 7.18 0.465% * 0.0613% (0.38 1.0 0.02 0.02) = 0.000% HA HIS+ 14 - HB3 MET 97 17.91 +/- 1.79 0.371% * 0.0613% (0.38 1.0 0.02 0.02) = 0.000% HA PRO 112 - HB3 LYS+ 66 18.19 +/- 6.07 0.659% * 0.0285% (0.18 1.0 0.02 0.02) = 0.000% HA PRO 112 - HB3 MET 97 19.11 +/- 5.17 0.618% * 0.0270% (0.17 1.0 0.02 0.02) = 0.000% HA MET 118 - HB3 LYS+ 66 25.05 +/- 3.97 0.158% * 0.0645% (0.40 1.0 0.02 0.02) = 0.000% HA PRO 116 - HB3 LYS+ 66 22.86 +/- 5.38 0.284% * 0.0359% (0.22 1.0 0.02 0.02) = 0.000% HA PRO 86 - HB3 LYS+ 66 21.19 +/- 2.23 0.214% * 0.0444% (0.28 1.0 0.02 0.02) = 0.000% HA HIS+ 14 - HB3 LYS+ 66 24.80 +/- 2.24 0.134% * 0.0645% (0.40 1.0 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 1913 (4.37, 1.85, 34.50 ppm): 18 chemical-shift based assignments, quality = 0.804, support = 4.37, residual support = 57.5: * O T HA LYS+ 60 - HB3 LYS+ 60 2.60 +/- 0.17 79.872% * 80.4407% (0.80 10.0 10.00 4.39 58.44) = 97.419% kept HB THR 61 - HB3 LYS+ 60 5.23 +/- 0.25 10.343% * 16.1481% (0.87 1.0 1.00 3.71 23.11) = 2.532% kept T HA TRP 51 - HB2 LYS+ 66 13.58 +/- 2.24 1.540% * 0.9107% (0.91 1.0 10.00 0.02 0.02) = 0.021% T HA LYS+ 60 - HB2 LYS+ 66 12.95 +/- 2.08 0.956% * 0.8887% (0.89 1.0 10.00 0.02 0.02) = 0.013% T HA TRP 51 - HB3 LYS+ 60 12.95 +/- 1.07 0.744% * 0.8243% (0.82 1.0 10.00 0.02 0.02) = 0.009% HB THR 61 - HB2 LYS+ 66 10.94 +/- 1.43 1.344% * 0.0961% (0.96 1.0 1.00 0.02 0.02) = 0.002% HA ASN 57 - HB3 LYS+ 60 9.42 +/- 1.81 2.527% * 0.0134% (0.13 1.0 1.00 0.02 0.02) = 0.001% HA2 GLY 26 - HB2 LYS+ 66 17.73 +/- 2.45 0.330% * 0.0929% (0.93 1.0 1.00 0.02 0.02) = 0.000% HA SER 27 - HB2 LYS+ 66 16.98 +/- 2.67 0.374% * 0.0771% (0.77 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 26 - HB3 LYS+ 60 18.87 +/- 2.91 0.328% * 0.0841% (0.84 1.0 1.00 0.02 0.02) = 0.000% HA ALA 37 - HB2 LYS+ 66 18.77 +/- 1.26 0.233% * 0.0804% (0.80 1.0 1.00 0.02 0.02) = 0.000% HA SER 27 - HB3 LYS+ 60 19.97 +/- 2.16 0.213% * 0.0698% (0.70 1.0 1.00 0.02 0.02) = 0.000% HA ASN 57 - HB2 LYS+ 66 14.47 +/- 2.59 0.766% * 0.0149% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA ALA 37 - HB3 LYS+ 60 23.43 +/- 1.75 0.129% * 0.0728% (0.73 1.0 1.00 0.02 0.02) = 0.000% HA ALA 91 - HB2 LYS+ 66 26.08 +/- 2.08 0.087% * 0.0545% (0.54 1.0 1.00 0.02 0.02) = 0.000% HA SER 88 - HB2 LYS+ 66 24.83 +/- 2.32 0.100% * 0.0432% (0.43 1.0 1.00 0.02 0.02) = 0.000% HA ALA 91 - HB3 LYS+ 60 30.75 +/- 2.61 0.056% * 0.0493% (0.49 1.0 1.00 0.02 0.02) = 0.000% HA SER 88 - HB3 LYS+ 60 29.86 +/- 2.54 0.057% * 0.0391% (0.39 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 1914 (2.24, 1.67, 34.43 ppm): 32 chemical-shift based assignments, quality = 0.324, support = 2.45, residual support = 17.1: * O T HG3 MET 97 - HB3 MET 97 2.67 +/- 0.24 73.099% * 85.9568% (0.32 10.0 10.00 2.45 17.14) = 99.798% kept T HG3 GLN 102 - HB3 LYS+ 66 12.31 +/- 4.57 2.650% * 1.5875% (0.60 1.0 10.00 0.02 0.02) = 0.067% T HG3 GLN 16 - HB3 MET 97 13.07 +/- 2.34 1.165% * 2.4976% (0.94 1.0 10.00 0.02 0.02) = 0.046% T HG3 MET 97 - HB3 LYS+ 66 10.29 +/- 1.79 2.168% * 0.8371% (0.32 1.0 10.00 0.02 0.02) = 0.029% T HG3 GLN 16 - HB3 LYS+ 66 19.17 +/- 2.52 0.256% * 2.4323% (0.92 1.0 10.00 0.02 0.02) = 0.010% T HG3 GLN 102 - HB3 MET 97 16.57 +/- 1.41 0.324% * 1.6302% (0.62 1.0 10.00 0.02 0.02) = 0.008% HG3 GLU- 109 - HB3 MET 97 19.63 +/- 5.75 1.305% * 0.1926% (0.73 1.0 1.00 0.02 0.02) = 0.004% HB3 GLU- 45 - HB3 LYS+ 66 11.84 +/- 1.16 1.019% * 0.2454% (0.93 1.0 1.00 0.02 0.02) = 0.004% HG3 GLU- 18 - HB3 MET 97 10.67 +/- 1.74 1.859% * 0.1326% (0.50 1.0 1.00 0.02 0.02) = 0.004% HB VAL 80 - HB3 MET 97 7.50 +/- 1.08 5.531% * 0.0341% (0.13 1.0 1.00 0.02 0.02) = 0.003% HB3 GLU- 45 - HB3 MET 97 13.68 +/- 1.17 0.639% * 0.2520% (0.95 1.0 1.00 0.02 0.02) = 0.003% HG2 PRO 112 - HB3 LYS+ 66 17.20 +/- 5.48 0.601% * 0.2445% (0.92 1.0 1.00 0.02 0.02) = 0.002% HA1 GLY 58 - HB3 LYS+ 66 12.80 +/- 2.49 1.629% * 0.0837% (0.32 1.0 1.00 0.02 0.02) = 0.002% HG2 PRO 112 - HB3 MET 97 17.78 +/- 4.89 0.522% * 0.2511% (0.95 1.0 1.00 0.02 0.02) = 0.002% HB3 ASN 15 - HB3 MET 97 15.09 +/- 2.04 0.548% * 0.2260% (0.85 1.0 1.00 0.02 0.02) = 0.002% HB2 GLU- 50 - HB3 MET 97 11.69 +/- 1.82 1.043% * 0.1130% (0.43 1.0 1.00 0.02 0.02) = 0.002% HG3 GLU- 10 - HB3 MET 97 17.31 +/- 3.49 0.454% * 0.2470% (0.93 1.0 1.00 0.02 0.02) = 0.002% HB2 GLU- 50 - HB3 LYS+ 66 14.50 +/- 2.56 0.887% * 0.1100% (0.42 1.0 1.00 0.02 0.02) = 0.002% HB2 PRO 52 - HB3 MET 97 15.64 +/- 1.67 0.409% * 0.1926% (0.73 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 109 - HB3 LYS+ 66 20.47 +/- 4.70 0.411% * 0.1875% (0.71 1.0 1.00 0.02 0.02) = 0.001% HB2 PRO 52 - HB3 LYS+ 66 17.66 +/- 2.36 0.404% * 0.1875% (0.71 1.0 1.00 0.02 0.02) = 0.001% T HG3 MET 126 - HB3 MET 97 31.71 +/-10.03 0.115% * 0.6283% (0.24 1.0 10.00 0.02 0.02) = 0.001% T HG3 MET 126 - HB3 LYS+ 66 32.98 +/- 8.42 0.092% * 0.6119% (0.23 1.0 10.00 0.02 0.02) = 0.001% HG3 GLU- 107 - HB3 MET 97 18.80 +/- 5.26 0.407% * 0.1130% (0.43 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 54 - HB3 LYS+ 66 18.78 +/- 3.39 0.435% * 0.0921% (0.35 1.0 1.00 0.02 0.02) = 0.001% HA1 GLY 58 - HB3 MET 97 15.70 +/- 2.09 0.423% * 0.0860% (0.32 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 10 - HB3 LYS+ 66 25.25 +/- 4.64 0.147% * 0.2405% (0.91 1.0 1.00 0.02 0.02) = 0.001% HB3 ASN 15 - HB3 LYS+ 66 22.64 +/- 2.69 0.152% * 0.2201% (0.83 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 107 - HB3 LYS+ 66 19.50 +/- 3.55 0.293% * 0.1100% (0.42 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 18 - HB3 LYS+ 66 19.34 +/- 2.35 0.247% * 0.1291% (0.49 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 54 - HB3 MET 97 18.35 +/- 2.45 0.274% * 0.0946% (0.36 1.0 1.00 0.02 0.02) = 0.000% HB VAL 80 - HB3 LYS+ 66 14.83 +/- 1.56 0.490% * 0.0332% (0.13 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 1915 (2.14, 2.36, 34.32 ppm): 11 chemical-shift based assignments, quality = 0.26, support = 4.76, residual support = 47.6: O HB3 LYS+ 78 - HB2 LYS+ 78 1.75 +/- 0.00 78.637% * 95.0306% (0.26 10.0 1.00 4.79 48.06) = 99.135% kept HB3 GLU- 75 - HB2 LYS+ 78 3.71 +/- 1.48 20.294% * 3.2082% (0.26 1.0 1.00 0.67 0.02) = 0.864% kept T HB2 ASP- 28 - HB2 LYS+ 78 19.85 +/- 1.73 0.058% * 1.2407% (0.34 1.0 10.00 0.02 0.02) = 0.001% HB3 LEU 43 - HB2 LYS+ 78 9.51 +/- 0.96 0.570% * 0.0246% (0.07 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 45 - HB2 LYS+ 78 15.48 +/- 1.39 0.127% * 0.1039% (0.28 1.0 1.00 0.02 0.02) = 0.000% HB VAL 47 - HB2 LYS+ 78 14.84 +/- 1.29 0.142% * 0.0754% (0.21 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HB2 LYS+ 78 25.13 +/- 4.84 0.032% * 0.1137% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB VAL 87 - HB2 LYS+ 78 20.44 +/- 0.96 0.051% * 0.0467% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB VAL 105 - HB2 LYS+ 78 26.33 +/- 2.96 0.028% * 0.0804% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 56 - HB2 LYS+ 78 25.36 +/- 3.27 0.031% * 0.0511% (0.14 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 104 - HB2 LYS+ 78 25.76 +/- 3.37 0.029% * 0.0246% (0.07 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 1916 (1.68, 1.85, 34.48 ppm): 27 chemical-shift based assignments, quality = 0.301, support = 3.55, residual support = 35.7: * O T HB3 LYS+ 66 - HB2 LYS+ 66 1.75 +/- 0.00 84.158% * 87.9882% (0.30 10.0 10.00 3.58 35.93) = 99.275% kept T HB ILE 100 - HB2 LYS+ 66 6.99 +/- 3.63 10.829% * 4.8179% (0.33 1.0 10.00 0.10 3.52) = 0.699% kept T HB3 MET 97 - HB2 LYS+ 66 10.98 +/- 1.42 0.402% * 1.2556% (0.43 1.0 10.00 0.02 0.02) = 0.007% T HB ILE 100 - HB3 LYS+ 60 12.31 +/- 3.02 0.418% * 0.9012% (0.31 1.0 10.00 0.02 0.02) = 0.005% T HB3 LYS+ 66 - HB3 LYS+ 60 12.11 +/- 1.90 0.353% * 0.8191% (0.28 1.0 10.00 0.02 0.02) = 0.004% T HB3 MET 97 - HB3 LYS+ 72 10.85 +/- 1.40 0.437% * 0.2499% (0.09 1.0 10.00 0.02 0.02) = 0.001% T HB3 MET 97 - HB3 LYS+ 60 19.20 +/- 1.75 0.070% * 1.1689% (0.40 1.0 10.00 0.02 0.02) = 0.001% T HB3 LYS+ 66 - HB3 LYS+ 72 10.59 +/- 0.92 0.409% * 0.1752% (0.06 1.0 10.00 0.02 0.02) = 0.001% HD3 LYS+ 55 - HB3 LYS+ 60 13.15 +/- 1.95 0.288% * 0.2380% (0.81 1.0 1.00 0.02 0.02) = 0.001% T HB ILE 100 - HB3 LYS+ 72 13.23 +/- 2.68 0.323% * 0.1927% (0.07 1.0 10.00 0.02 0.02) = 0.001% HD3 LYS+ 55 - HB2 LYS+ 66 15.11 +/- 3.54 0.243% * 0.2557% (0.87 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 52 - HB2 LYS+ 66 16.34 +/- 2.75 0.246% * 0.2440% (0.83 1.0 1.00 0.02 0.02) = 0.001% HG13 ILE 19 - HB2 LYS+ 66 13.40 +/- 1.45 0.211% * 0.2574% (0.88 1.0 1.00 0.02 0.02) = 0.001% HB3 MET 126 - HB3 LYS+ 60 30.47 +/- 8.91 0.316% * 0.1360% (0.47 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 52 - HB3 LYS+ 60 14.40 +/- 1.25 0.164% * 0.2272% (0.78 1.0 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HB3 LYS+ 60 18.66 +/- 1.25 0.073% * 0.2396% (0.82 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 81 - HB2 LYS+ 66 18.12 +/- 1.24 0.080% * 0.1873% (0.64 1.0 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HB3 LYS+ 72 15.24 +/- 1.80 0.163% * 0.0512% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 81 - HB3 LYS+ 72 14.48 +/- 2.00 0.181% * 0.0373% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 126 - HB2 LYS+ 66 31.73 +/- 8.85 0.035% * 0.1460% (0.50 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 84 - HB2 LYS+ 66 17.22 +/- 1.30 0.094% * 0.0510% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 81 - HB3 LYS+ 60 26.63 +/- 1.25 0.025% * 0.1744% (0.60 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 55 - HB3 LYS+ 72 22.12 +/- 4.03 0.067% * 0.0509% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 126 - HB3 LYS+ 72 35.14 +/-12.05 0.103% * 0.0291% (0.10 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HB3 LYS+ 72 22.54 +/- 2.62 0.050% * 0.0486% (0.17 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 84 - HB3 LYS+ 72 14.03 +/- 1.83 0.234% * 0.0102% (0.03 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 84 - HB3 LYS+ 60 25.47 +/- 1.34 0.028% * 0.0475% (0.16 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 1917 (1.67, 1.66, 34.47 ppm): 2 diagonal assignments: * HB3 MET 97 - HB3 MET 97 (0.81) kept HB3 LYS+ 66 - HB3 LYS+ 66 (0.79) kept Peak 1919 (1.11, 1.85, 34.53 ppm): 10 chemical-shift based assignments, quality = 0.782, support = 2.89, residual support = 23.1: * QG2 THR 61 - HB3 LYS+ 60 2.99 +/- 0.47 89.404% * 96.6831% (0.78 2.89 23.11) = 99.951% kept QG2 THR 61 - HB2 LYS+ 66 10.32 +/- 0.97 2.783% * 0.6229% (0.73 0.02 0.02) = 0.020% QG2 THR 79 - HB2 LYS+ 66 12.96 +/- 1.01 1.401% * 0.6469% (0.76 0.02 0.02) = 0.010% HD3 LYS+ 111 - HB3 LYS+ 60 18.69 +/- 7.19 1.450% * 0.3294% (0.39 0.02 0.02) = 0.006% QG2 THR 79 - HB3 LYS+ 60 19.36 +/- 1.16 0.389% * 0.6949% (0.81 0.02 0.02) = 0.003% QG2 THR 95 - HB2 LYS+ 66 11.15 +/- 1.56 2.093% * 0.1151% (0.13 0.02 0.02) = 0.003% HD3 LYS+ 111 - HB2 LYS+ 66 19.27 +/- 5.78 0.711% * 0.3066% (0.36 0.02 0.02) = 0.003% HG3 LYS+ 32 - HB2 LYS+ 66 18.03 +/- 2.43 0.738% * 0.2302% (0.27 0.02 0.02) = 0.002% HG3 LYS+ 32 - HB3 LYS+ 60 19.09 +/- 2.59 0.526% * 0.2473% (0.29 0.02 0.02) = 0.002% QG2 THR 95 - HB3 LYS+ 60 17.90 +/- 1.69 0.505% * 0.1236% (0.14 0.02 0.02) = 0.001% Distance limit 3.54 A violated in 0 structures by 0.01 A, kept. Peak 1922 (8.59, 1.88, 34.05 ppm): 8 chemical-shift based assignments, quality = 0.287, support = 4.45, residual support = 17.9: * HN VAL 73 - HB3 LYS+ 72 3.39 +/- 0.24 63.108% * 63.9017% (0.25 5.20 20.88) = 79.723% kept HN LYS+ 20 - HB VAL 94 5.49 +/- 1.65 30.207% * 33.8723% (0.45 1.50 6.26) = 20.227% kept HN VAL 80 - HB VAL 94 12.43 +/- 2.00 1.825% * 0.4690% (0.47 0.02 0.02) = 0.017% HN THR 39 - HB VAL 94 14.25 +/- 1.85 1.012% * 0.4849% (0.48 0.02 0.02) = 0.010% HN VAL 80 - HB3 LYS+ 72 12.94 +/- 1.34 1.521% * 0.2934% (0.29 0.02 0.02) = 0.009% HN LYS+ 20 - HB3 LYS+ 72 13.95 +/- 1.54 1.158% * 0.2826% (0.28 0.02 0.02) = 0.006% HN THR 39 - HB3 LYS+ 72 15.27 +/- 0.96 0.795% * 0.3034% (0.30 0.02 0.02) = 0.005% HN VAL 73 - HB VAL 94 19.32 +/- 2.15 0.375% * 0.3926% (0.39 0.02 0.02) = 0.003% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 1923 (8.32, 2.18, 33.96 ppm): 36 chemical-shift based assignments, quality = 0.606, support = 3.77, residual support = 34.5: * O HN VAL 99 - HB VAL 99 3.15 +/- 0.45 54.817% * 97.1583% (0.61 10.0 3.78 34.64) = 99.601% kept HN VAL 99 - HG3 MET 97 5.96 +/- 1.43 17.089% * 1.1516% (0.11 1.0 1.29 1.09) = 0.368% kept HN GLY 114 - HG2 GLN 102 14.86 +/- 6.62 3.056% * 0.1488% (0.93 1.0 0.02 0.02) = 0.009% HN VAL 99 - HG2 GLN 102 9.75 +/- 1.28 2.782% * 0.1202% (0.75 1.0 0.02 0.02) = 0.006% HN GLU- 50 - HB VAL 99 10.57 +/- 1.08 1.860% * 0.0785% (0.49 1.0 0.02 0.02) = 0.003% HN ASN 76 - HB3 LYS+ 78 7.26 +/- 0.49 5.338% * 0.0224% (0.14 1.0 0.02 0.02) = 0.002% HN ASN 76 - HB VAL 99 15.23 +/- 1.32 0.641% * 0.1211% (0.76 1.0 0.02 0.02) = 0.001% HN GLY 114 - HB VAL 99 16.10 +/- 4.76 0.641% * 0.1203% (0.75 1.0 0.02 0.02) = 0.001% HN GLU- 50 - HG2 GLN 102 15.91 +/- 2.73 0.778% * 0.0971% (0.61 1.0 0.02 0.02) = 0.001% HN GLY 114 - HG2 MET 126 20.81 +/- 4.56 0.484% * 0.1095% (0.68 1.0 0.02 0.02) = 0.001% HN GLU- 50 - HG2 MET 126 28.70 +/- 9.80 0.575% * 0.0714% (0.45 1.0 0.02 0.02) = 0.001% HN ASN 76 - HG2 GLN 102 20.43 +/- 2.71 0.274% * 0.1498% (0.94 1.0 0.02 0.02) = 0.001% HN ASN 76 - HG2 MET 126 37.45 +/-11.42 0.336% * 0.1102% (0.69 1.0 0.02 0.02) = 0.001% HN GLU- 109 - HG2 GLN 102 14.28 +/- 3.39 1.261% * 0.0263% (0.16 1.0 0.02 0.02) = 0.001% HN ASN 76 - HG3 MET 97 12.66 +/- 2.00 1.063% * 0.0223% (0.14 1.0 0.02 0.02) = 0.000% HN GLU- 109 - HB VAL 99 14.54 +/- 3.36 0.990% * 0.0212% (0.13 1.0 0.02 0.02) = 0.000% HN VAL 99 - HG2 MET 126 29.71 +/- 9.19 0.224% * 0.0884% (0.55 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HG3 MET 97 12.24 +/- 1.30 1.289% * 0.0145% (0.09 1.0 0.02 0.02) = 0.000% HN GLY 114 - HG3 MET 126 21.16 +/- 4.28 0.408% * 0.0370% (0.23 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HG3 MET 126 28.95 +/- 9.80 0.515% * 0.0242% (0.15 1.0 0.02 0.02) = 0.000% HN ASN 76 - HG3 MET 126 37.74 +/-11.08 0.305% * 0.0373% (0.23 1.0 0.02 0.02) = 0.000% HN GLY 114 - HG3 MET 97 19.54 +/- 6.32 0.469% * 0.0222% (0.14 1.0 0.02 0.02) = 0.000% HN VAL 99 - HB3 LYS+ 78 15.31 +/- 1.15 0.559% * 0.0180% (0.11 1.0 0.02 0.02) = 0.000% HN ALA 91 - HB VAL 99 20.40 +/- 1.71 0.241% * 0.0337% (0.21 1.0 0.02 0.02) = 0.000% HN GLU- 109 - HG3 MET 97 17.89 +/- 5.75 1.823% * 0.0039% (0.02 1.0 0.02 0.02) = 0.000% HN ALA 91 - HG2 GLN 102 27.15 +/- 3.69 0.140% * 0.0418% (0.26 1.0 0.02 0.02) = 0.000% HN VAL 99 - HG3 MET 126 30.11 +/- 8.79 0.171% * 0.0299% (0.19 1.0 0.02 0.02) = 0.000% HN ALA 91 - HG2 MET 126 32.72 +/-12.50 0.136% * 0.0307% (0.19 1.0 0.02 0.02) = 0.000% HN GLU- 50 - HB3 LYS+ 78 19.80 +/- 1.57 0.259% * 0.0145% (0.09 1.0 0.02 0.02) = 0.000% HN GLY 114 - HB3 LYS+ 78 27.33 +/- 6.42 0.139% * 0.0222% (0.14 1.0 0.02 0.02) = 0.000% HN GLU- 109 - HG2 MET 126 25.72 +/- 6.56 0.159% * 0.0193% (0.12 1.0 0.02 0.02) = 0.000% HN ALA 91 - HG3 MET 97 16.64 +/- 1.44 0.468% * 0.0062% (0.04 1.0 0.02 0.02) = 0.000% HN ALA 91 - HB3 LYS+ 78 20.46 +/- 2.52 0.260% * 0.0062% (0.04 1.0 0.02 0.02) = 0.000% HN ALA 91 - HG3 MET 126 32.72 +/-12.69 0.152% * 0.0104% (0.06 1.0 0.02 0.02) = 0.000% HN GLU- 109 - HG3 MET 126 26.06 +/- 6.60 0.155% * 0.0065% (0.04 1.0 0.02 0.02) = 0.000% HN GLU- 109 - HB3 LYS+ 78 26.83 +/- 5.02 0.144% * 0.0039% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 1924 (8.22, 1.85, 33.99 ppm): 20 chemical-shift based assignments, quality = 0.93, support = 4.45, residual support = 75.6: * O HN VAL 94 - HB VAL 94 2.87 +/- 0.47 75.362% * 98.8373% (0.93 10.0 4.45 75.58) = 99.982% kept HN ALA 11 - HB VAL 94 10.99 +/- 3.40 5.144% * 0.0855% (0.80 1.0 0.02 0.02) = 0.006% HN GLU- 12 - HB VAL 94 11.24 +/- 3.08 4.773% * 0.0421% (0.40 1.0 0.02 0.02) = 0.003% HN LEU 67 - HB3 LYS+ 72 9.26 +/- 0.57 2.776% * 0.0467% (0.44 1.0 0.02 0.02) = 0.002% HN LYS+ 81 - HB VAL 94 12.10 +/- 2.23 2.093% * 0.0539% (0.51 1.0 0.02 0.02) = 0.002% HN VAL 105 - HB VAL 94 22.56 +/- 5.17 0.968% * 0.0969% (0.91 1.0 0.02 0.02) = 0.001% HN ALA 33 - HB VAL 94 9.31 +/- 1.97 3.649% * 0.0179% (0.17 1.0 0.02 0.02) = 0.001% HN SER 49 - HB VAL 94 16.09 +/- 1.73 0.622% * 0.0820% (0.77 1.0 0.02 0.02) = 0.001% HN LYS+ 81 - HB3 LYS+ 72 13.41 +/- 1.64 0.950% * 0.0467% (0.44 1.0 0.02 0.02) = 0.001% HN GLU- 45 - HB VAL 94 16.64 +/- 1.66 0.557% * 0.0783% (0.74 1.0 0.02 0.02) = 0.001% HN LEU 67 - HB VAL 94 16.24 +/- 1.76 0.682% * 0.0539% (0.51 1.0 0.02 0.02) = 0.000% HN GLU- 45 - HB3 LYS+ 72 15.74 +/- 1.04 0.523% * 0.0679% (0.64 1.0 0.02 0.02) = 0.000% HN VAL 94 - HB3 LYS+ 72 18.44 +/- 1.89 0.356% * 0.0857% (0.81 1.0 0.02 0.02) = 0.000% HN GLY 58 - HB VAL 94 19.68 +/- 2.27 0.340% * 0.0663% (0.62 1.0 0.02 0.02) = 0.000% HN VAL 105 - HB3 LYS+ 72 21.18 +/- 2.77 0.219% * 0.0840% (0.79 1.0 0.02 0.02) = 0.000% HN SER 49 - HB3 LYS+ 72 20.08 +/- 1.44 0.255% * 0.0711% (0.67 1.0 0.02 0.02) = 0.000% HN GLY 58 - HB3 LYS+ 72 21.31 +/- 2.56 0.292% * 0.0575% (0.54 1.0 0.02 0.02) = 0.000% HN ALA 11 - HB3 LYS+ 72 26.06 +/- 3.50 0.139% * 0.0742% (0.70 1.0 0.02 0.02) = 0.000% HN GLU- 12 - HB3 LYS+ 72 26.53 +/- 2.95 0.129% * 0.0365% (0.34 1.0 0.02 0.02) = 0.000% HN ALA 33 - HB3 LYS+ 72 22.97 +/- 1.41 0.170% * 0.0156% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.01 A, kept. Peak 1925 (7.97, 1.87, 34.08 ppm): 6 chemical-shift based assignments, quality = 0.449, support = 4.17, residual support = 34.4: * O HN LYS+ 72 - HB3 LYS+ 72 2.92 +/- 0.23 92.486% * 99.6550% (0.45 10.0 4.17 34.39) = 99.997% kept HN LEU 43 - HB VAL 94 13.94 +/- 1.62 1.008% * 0.1139% (0.51 1.0 0.02 0.02) = 0.001% HN LEU 43 - HB3 LYS+ 72 13.63 +/- 0.83 1.065% * 0.0934% (0.42 1.0 0.02 0.02) = 0.001% HN LYS+ 72 - HB VAL 94 17.29 +/- 1.67 0.534% * 0.1214% (0.55 1.0 0.02 0.02) = 0.001% HN LEU 43 - HB2 LYS+ 66 10.12 +/- 1.20 2.699% * 0.0079% (0.04 1.0 0.02 0.02) = 0.000% HN LYS+ 72 - HB2 LYS+ 66 10.42 +/- 0.84 2.207% * 0.0084% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 1926 (4.96, 2.20, 34.06 ppm): 30 chemical-shift based assignments, quality = 0.553, support = 2.27, residual support = 17.2: * O HA MET 97 - HG3 MET 97 3.53 +/- 0.38 26.740% * 73.3821% (0.57 10.0 2.23 17.14) = 87.498% kept HA HIS+ 98 - HG3 MET 97 5.12 +/- 1.06 12.795% * 8.6875% (0.54 1.0 2.47 5.48) = 4.957% kept HA HIS+ 98 - HB VAL 99 5.06 +/- 0.47 9.438% * 9.9208% (0.57 1.0 2.71 18.60) = 4.175% kept HA ILE 101 - HG2 GLN 102 4.46 +/- 1.06 18.499% * 2.2535% (0.18 1.0 1.93 35.27) = 1.859% kept HA ILE 101 - HG3 GLN 102 5.38 +/- 0.49 7.882% * 3.9094% (0.16 1.0 3.77 35.27) = 1.374% kept HA MET 97 - HB VAL 99 7.98 +/- 0.66 2.446% * 0.9262% (0.59 1.0 0.24 1.09) = 0.101% kept HA ILE 101 - HB VAL 99 5.41 +/- 0.65 8.566% * 0.0446% (0.34 1.0 0.02 2.21) = 0.017% HA SER 69 - HG3 MET 97 6.82 +/- 2.29 5.977% * 0.0271% (0.21 1.0 0.02 0.02) = 0.007% HA ILE 101 - HG3 MET 97 11.20 +/- 1.91 1.262% * 0.0428% (0.33 1.0 0.02 0.02) = 0.002% HA SER 69 - HB VAL 99 10.35 +/- 1.23 1.262% * 0.0283% (0.22 1.0 0.02 0.02) = 0.002% HA HIS+ 98 - HG2 GLN 102 11.81 +/- 1.30 0.812% * 0.0385% (0.30 1.0 0.02 0.02) = 0.001% HA ALA 33 - HG3 MET 97 11.88 +/- 1.48 0.809% * 0.0271% (0.21 1.0 0.02 0.02) = 0.001% HA HIS+ 98 - HG3 GLN 102 12.64 +/- 0.98 0.640% * 0.0341% (0.26 1.0 0.02 0.02) = 0.001% HA MET 97 - HG2 GLN 102 15.46 +/- 1.39 0.352% * 0.0402% (0.31 1.0 0.02 0.02) = 0.001% HA HIS+ 98 - HG2 MET 126 30.23 +/- 9.65 0.138% * 0.0845% (0.65 1.0 0.02 0.02) = 0.001% HA MET 97 - HG3 GLN 102 16.28 +/- 1.11 0.295% * 0.0356% (0.28 1.0 0.02 0.02) = 0.000% HA ALA 33 - HB VAL 99 15.14 +/- 1.38 0.354% * 0.0283% (0.22 1.0 0.02 0.02) = 0.000% HA ILE 101 - HG2 MET 126 28.89 +/- 8.67 0.168% * 0.0514% (0.40 1.0 0.02 0.02) = 0.000% HA MET 97 - HG2 MET 126 31.84 +/-10.51 0.094% * 0.0881% (0.68 1.0 0.02 0.02) = 0.000% HA HIS+ 98 - HG3 MET 126 30.60 +/- 9.29 0.108% * 0.0669% (0.52 1.0 0.02 0.02) = 0.000% HA MET 97 - HG3 MET 126 32.16 +/-10.20 0.083% * 0.0698% (0.54 1.0 0.02 0.02) = 0.000% HA ILE 101 - HG3 MET 126 29.34 +/- 8.25 0.127% * 0.0407% (0.31 1.0 0.02 0.02) = 0.000% HA SER 69 - HG2 GLN 102 16.43 +/- 2.28 0.331% * 0.0148% (0.11 1.0 0.02 0.02) = 0.000% HA SER 69 - HG3 GLN 102 17.11 +/- 2.28 0.294% * 0.0132% (0.10 1.0 0.02 0.02) = 0.000% HA SER 69 - HG2 MET 126 34.11 +/-10.90 0.091% * 0.0326% (0.25 1.0 0.02 0.02) = 0.000% HA ALA 33 - HG2 MET 126 32.20 +/-10.55 0.068% * 0.0326% (0.25 1.0 0.02 0.02) = 0.000% HA SER 69 - HG3 MET 126 34.45 +/-10.54 0.080% * 0.0258% (0.20 1.0 0.02 0.02) = 0.000% HA ALA 33 - HG2 GLN 102 22.48 +/- 2.80 0.121% * 0.0148% (0.11 1.0 0.02 0.02) = 0.000% HA ALA 33 - HG3 MET 126 32.36 +/-10.49 0.064% * 0.0258% (0.20 1.0 0.02 0.02) = 0.000% HA ALA 33 - HG3 GLN 102 23.29 +/- 2.49 0.105% * 0.0132% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 1927 (4.79, 2.18, 34.01 ppm): 24 chemical-shift based assignments, quality = 0.67, support = 1.46, residual support = 29.7: * HA LEU 23 - HB VAL 99 5.10 +/- 1.28 34.797% * 62.1712% (0.69 1.62 37.09) = 79.703% kept HA LEU 23 - HG2 GLN 102 8.07 +/- 2.12 17.209% * 31.0308% (0.62 0.89 0.70) = 19.674% kept HA ASN 15 - HG2 GLN 102 21.70 +/- 5.01 8.347% * 0.6626% (0.59 0.02 0.02) = 0.204% kept HA GLU- 18 - HG3 MET 97 10.30 +/- 1.21 5.694% * 0.9590% (0.07 0.24 0.02) = 0.201% kept HA ASN 15 - HB VAL 99 16.11 +/- 1.58 1.288% * 0.7309% (0.65 0.02 0.02) = 0.035% HA GLU- 18 - HB VAL 99 13.70 +/- 0.98 2.348% * 0.3433% (0.31 0.02 0.02) = 0.030% HA LEU 23 - HG3 MET 97 10.27 +/- 1.49 4.072% * 0.1816% (0.16 0.02 0.02) = 0.027% HB THR 39 - HB3 LYS+ 78 7.59 +/- 0.96 12.513% * 0.0503% (0.04 0.02 0.02) = 0.023% HB THR 39 - HB VAL 99 15.74 +/- 1.59 1.722% * 0.3107% (0.28 0.02 0.02) = 0.020% HA LEU 23 - HG2 MET 126 28.13 +/- 9.14 0.710% * 0.6249% (0.56 0.02 0.02) = 0.016% HA ASN 15 - HG2 MET 126 29.98 +/-10.76 0.596% * 0.5937% (0.53 0.02 0.02) = 0.013% HB THR 39 - HG3 MET 97 11.84 +/- 1.92 3.861% * 0.0733% (0.07 0.02 0.02) = 0.010% HA ASN 15 - HG3 MET 97 14.99 +/- 1.39 1.536% * 0.1725% (0.15 0.02 0.02) = 0.010% HA GLU- 18 - HG2 GLN 102 20.93 +/- 2.92 0.584% * 0.3113% (0.28 0.02 0.02) = 0.007% HA LEU 23 - HG3 MET 126 28.54 +/- 8.83 0.544% * 0.2402% (0.21 0.02 0.02) = 0.005% HB THR 39 - HG2 GLN 102 22.72 +/- 2.14 0.449% * 0.2816% (0.25 0.02 0.02) = 0.005% HA ASN 15 - HG3 MET 126 30.07 +/-10.90 0.549% * 0.2282% (0.20 0.02 0.02) = 0.005% HA GLU- 18 - HG2 MET 126 30.56 +/-10.50 0.307% * 0.2789% (0.25 0.02 0.02) = 0.003% HA GLU- 18 - HB3 LYS+ 78 16.55 +/- 1.75 1.213% * 0.0556% (0.05 0.02 0.02) = 0.002% HA LEU 23 - HB3 LYS+ 78 20.60 +/- 1.49 0.539% * 0.1245% (0.11 0.02 0.02) = 0.002% HA ASN 15 - HB3 LYS+ 78 22.86 +/- 1.99 0.434% * 0.1183% (0.11 0.02 0.02) = 0.002% HB THR 39 - HG2 MET 126 35.63 +/-11.37 0.196% * 0.2524% (0.22 0.02 0.02) = 0.002% HA GLU- 18 - HG3 MET 126 30.74 +/-10.48 0.300% * 0.1072% (0.10 0.02 0.02) = 0.001% HB THR 39 - HG3 MET 126 35.84 +/-11.26 0.194% * 0.0970% (0.09 0.02 0.02) = 0.001% Distance limit 3.92 A violated in 3 structures by 0.72 A, kept. Peak 1928 (4.58, 1.87, 34.09 ppm): 9 chemical-shift based assignments, quality = 0.671, support = 3.25, residual support = 34.4: * O HA LYS+ 72 - HB3 LYS+ 72 2.97 +/- 0.07 91.439% * 99.5686% (0.67 10.0 3.25 34.39) = 99.996% kept HA LYS+ 78 - HB3 LYS+ 72 10.33 +/- 1.48 2.564% * 0.0862% (0.58 1.0 0.02 0.02) = 0.002% HA LYS+ 78 - HB VAL 94 17.45 +/- 1.90 0.521% * 0.1032% (0.70 1.0 0.02 0.02) = 0.001% HA LYS+ 72 - HB VAL 94 19.24 +/- 1.95 0.373% * 0.1192% (0.80 1.0 0.02 0.02) = 0.000% HA ASP- 25 - HB VAL 94 18.02 +/- 2.67 0.508% * 0.0554% (0.37 1.0 0.02 0.02) = 0.000% HA LYS+ 72 - HB2 LYS+ 66 9.74 +/- 1.39 3.021% * 0.0091% (0.06 1.0 0.02 0.02) = 0.000% HA ASP- 25 - HB3 LYS+ 72 22.93 +/- 2.09 0.224% * 0.0463% (0.31 1.0 0.02 0.02) = 0.000% HA LYS+ 78 - HB2 LYS+ 66 14.92 +/- 1.39 0.789% * 0.0079% (0.05 1.0 0.02 0.02) = 0.000% HA ASP- 25 - HB2 LYS+ 66 18.13 +/- 2.42 0.561% * 0.0042% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 1929 (1.86, 1.85, 34.10 ppm): 3 diagonal assignments: HB3 LYS+ 72 - HB3 LYS+ 72 (0.94) kept * HB VAL 94 - HB VAL 94 (0.89) kept HB2 LYS+ 66 - HB2 LYS+ 66 (0.09) kept Peak 1933 (0.97, 2.18, 33.97 ppm): 24 chemical-shift based assignments, quality = 0.482, support = 3.12, residual support = 33.9: * O T QG2 VAL 99 - HB VAL 99 2.12 +/- 0.02 63.371% * 91.7344% (0.49 10.0 10.00 3.18 34.64) = 97.739% kept T QG2 VAL 99 - HG3 MET 97 4.32 +/- 1.51 23.408% * 5.6793% (0.12 1.0 10.00 0.52 1.09) = 2.235% kept T QG2 VAL 99 - HG2 GLN 102 8.66 +/- 1.26 1.181% * 1.0071% (0.54 1.0 10.00 0.02 0.02) = 0.020% T QG2 VAL 99 - HG2 MET 126 24.31 +/- 7.65 0.127% * 0.8713% (0.47 1.0 10.00 0.02 0.02) = 0.002% QG2 ILE 29 - HB VAL 99 7.58 +/- 0.83 1.667% * 0.0377% (0.20 1.0 1.00 0.02 0.02) = 0.001% T QG2 VAL 99 - HG3 MET 126 24.62 +/- 7.36 0.101% * 0.3349% (0.18 1.0 10.00 0.02 0.02) = 0.001% QG2 VAL 62 - HB VAL 99 9.73 +/- 1.89 1.007% * 0.0233% (0.12 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 73 - HB VAL 99 10.58 +/- 1.57 0.653% * 0.0337% (0.18 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 73 - HG2 GLN 102 13.51 +/- 3.05 0.434% * 0.0370% (0.20 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 29 - HG2 GLN 102 12.99 +/- 2.12 0.383% * 0.0414% (0.22 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 73 - HB3 LYS+ 78 9.31 +/- 1.48 2.840% * 0.0050% (0.03 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 29 - HG3 MET 97 7.94 +/- 1.13 1.475% * 0.0089% (0.05 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 62 - HG2 GLN 102 12.54 +/- 2.41 0.440% * 0.0256% (0.14 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 29 - HG2 MET 126 23.52 +/- 7.91 0.235% * 0.0358% (0.19 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 73 - HG3 MET 97 9.95 +/- 1.64 0.863% * 0.0079% (0.04 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 99 - HB3 LYS+ 78 12.53 +/- 1.28 0.339% * 0.0135% (0.07 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 62 - HG3 MET 97 11.52 +/- 2.55 0.542% * 0.0055% (0.03 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 62 - HG2 MET 126 27.10 +/- 6.98 0.126% * 0.0222% (0.12 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 29 - HG3 MET 126 23.74 +/- 7.82 0.197% * 0.0138% (0.07 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 73 - HG2 MET 126 30.09 +/- 9.17 0.062% * 0.0320% (0.17 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 29 - HB3 LYS+ 78 15.59 +/- 1.18 0.169% * 0.0055% (0.03 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 62 - HG3 MET 126 27.40 +/- 6.79 0.099% * 0.0085% (0.05 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 62 - HB3 LYS+ 78 15.02 +/- 2.72 0.226% * 0.0034% (0.02 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 73 - HG3 MET 126 30.39 +/- 8.79 0.053% * 0.0123% (0.07 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 1934 (0.82, 1.85, 33.98 ppm): 18 chemical-shift based assignments, quality = 0.96, support = 4.32, residual support = 75.5: * O T QG1 VAL 94 - HB VAL 94 2.12 +/- 0.02 76.374% * 96.0925% (0.96 10.0 10.00 4.32 75.58) = 99.851% kept QD2 LEU 17 - HB VAL 94 7.10 +/- 1.52 4.238% * 2.2101% (0.89 1.0 1.00 0.50 4.00) = 0.127% kept QD2 LEU 90 - HB VAL 94 7.94 +/- 2.23 12.005% * 0.0803% (0.80 1.0 1.00 0.02 0.02) = 0.013% T QG1 VAL 94 - HB3 LYS+ 72 14.67 +/- 1.70 0.275% * 0.8285% (0.83 1.0 10.00 0.02 0.02) = 0.003% QD1 ILE 29 - HB VAL 94 9.98 +/- 1.64 0.978% * 0.0862% (0.86 1.0 1.00 0.02 0.02) = 0.001% QD2 LEU 67 - HB3 LYS+ 72 8.81 +/- 1.05 1.617% * 0.0469% (0.47 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 13 - HB VAL 94 12.41 +/- 2.65 0.689% * 0.0862% (0.86 1.0 1.00 0.02 0.02) = 0.001% QD2 LEU 67 - HB VAL 94 10.76 +/- 1.58 0.772% * 0.0544% (0.54 1.0 1.00 0.02 0.02) = 0.001% QG2 VAL 13 - HB VAL 94 11.50 +/- 2.61 0.844% * 0.0395% (0.39 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 17 - HB3 LYS+ 72 14.40 +/- 1.53 0.299% * 0.0765% (0.76 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 117 - HB VAL 94 23.06 +/- 9.41 0.289% * 0.0660% (0.66 1.0 1.00 0.02 0.02) = 0.000% QD1 ILE 29 - HB3 LYS+ 72 15.79 +/- 1.43 0.217% * 0.0743% (0.74 1.0 1.00 0.02 0.02) = 0.000% QD1 ILE 100 - HB3 LYS+ 72 11.32 +/- 2.43 0.781% * 0.0112% (0.11 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 90 - HB3 LYS+ 72 20.54 +/- 3.19 0.106% * 0.0692% (0.69 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 117 - HB3 LYS+ 72 27.03 +/- 7.08 0.127% * 0.0569% (0.57 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 13 - HB3 LYS+ 72 24.39 +/- 3.02 0.058% * 0.0743% (0.74 1.0 1.00 0.02 0.02) = 0.000% QD1 ILE 100 - HB VAL 94 15.34 +/- 2.11 0.265% * 0.0130% (0.13 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 13 - HB3 LYS+ 72 23.31 +/- 2.89 0.068% * 0.0341% (0.34 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 1935 (0.69, 1.85, 33.99 ppm): 20 chemical-shift based assignments, quality = 0.923, support = 3.91, residual support = 73.9: * O T QG2 VAL 94 - HB VAL 94 2.12 +/- 0.01 70.743% * 74.6572% (0.93 10.0 10.00 3.97 75.58) = 97.657% kept QG2 ILE 68 - HB3 LYS+ 72 4.17 +/- 0.51 11.949% * 5.5698% (0.80 1.0 1.00 1.72 8.10) = 1.231% kept QD1 ILE 19 - HB VAL 94 5.82 +/- 0.97 4.479% * 7.3089% (0.96 1.0 1.00 1.89 0.38) = 0.605% kept HG12 ILE 19 - HB VAL 94 6.83 +/- 1.38 3.151% * 4.6229% (0.90 1.0 1.00 1.27 0.38) = 0.269% kept T QG2 THR 96 - HB VAL 94 7.31 +/- 0.71 1.925% * 6.0480% (0.63 1.0 10.00 0.24 0.22) = 0.215% kept T QG2 THR 96 - HB3 LYS+ 72 9.79 +/- 2.18 1.861% * 0.4421% (0.55 1.0 10.00 0.02 0.02) = 0.015% T QG2 VAL 94 - HB3 LYS+ 72 15.36 +/- 1.55 0.207% * 0.6464% (0.80 1.0 10.00 0.02 0.02) = 0.002% QG2 ILE 101 - HB VAL 94 14.23 +/- 3.20 1.167% * 0.0731% (0.91 1.0 1.00 0.02 0.02) = 0.002% QG2 ILE 101 - HB3 LYS+ 72 13.51 +/- 1.77 0.384% * 0.0633% (0.78 1.0 1.00 0.02 0.02) = 0.000% HG LEU 74 - HB3 LYS+ 72 7.89 +/- 0.89 1.652% * 0.0135% (0.17 1.0 1.00 0.02 0.97) = 0.000% QD1 ILE 19 - HB3 LYS+ 72 13.21 +/- 1.15 0.320% * 0.0670% (0.83 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 65 - HB3 LYS+ 72 13.33 +/- 1.60 0.360% * 0.0571% (0.71 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 68 - HB VAL 94 14.17 +/- 1.59 0.273% * 0.0747% (0.93 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 48 - HB VAL 94 16.04 +/- 1.46 0.178% * 0.0780% (0.97 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 65 - HB VAL 94 15.77 +/- 1.69 0.195% * 0.0659% (0.82 1.0 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HB3 LYS+ 72 16.22 +/- 1.86 0.192% * 0.0631% (0.78 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 62 - HB3 LYS+ 72 14.01 +/- 3.28 0.364% * 0.0306% (0.38 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 48 - HB3 LYS+ 72 17.56 +/- 1.48 0.137% * 0.0675% (0.84 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 62 - HB VAL 94 17.77 +/- 3.01 0.164% * 0.0354% (0.44 1.0 1.00 0.02 0.02) = 0.000% HG LEU 74 - HB VAL 94 14.09 +/- 1.98 0.300% * 0.0156% (0.19 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 1936 (0.58, 2.18, 34.00 ppm): 28 chemical-shift based assignments, quality = 0.845, support = 5.3, residual support = 35.3: * T QD1 LEU 23 - HB VAL 99 3.08 +/- 0.62 23.156% * 65.9047% (0.87 10.00 5.56 37.09) = 93.784% kept T QD1 LEU 23 - HG2 GLN 102 8.28 +/- 1.77 1.992% * 30.5006% (0.78 10.00 1.03 0.70) = 3.734% kept QD1 ILE 101 - HB VAL 99 3.22 +/- 1.60 29.458% * 0.6752% (0.15 1.00 1.16 2.21) = 1.222% kept QD1 ILE 101 - HG2 GLN 102 5.31 +/- 1.41 15.017% * 1.1177% (0.14 1.00 2.13 35.27) = 1.031% kept QD1 ILE 101 - HG3 GLN 102 6.08 +/- 1.24 6.964% * 0.3909% (0.02 1.00 4.51 35.27) = 0.167% kept T QD1 LEU 23 - HG3 MET 97 6.64 +/- 1.19 2.116% * 0.1992% (0.26 10.00 0.02 0.02) = 0.026% QG2 VAL 122 - HG2 GLN 102 17.32 +/- 6.18 4.417% * 0.0594% (0.78 1.00 0.02 0.02) = 0.016% T QD1 LEU 23 - HG2 MET 126 23.49 +/- 7.68 0.132% * 0.6131% (0.81 10.00 0.02 0.02) = 0.005% QG2 VAL 122 - HG3 GLN 102 17.45 +/- 6.56 7.576% * 0.0098% (0.13 1.00 0.02 0.02) = 0.005% QG2 VAL 122 - HG2 MET 126 11.24 +/- 1.50 0.539% * 0.0613% (0.81 1.00 0.02 0.02) = 0.002% T QD1 LEU 23 - HG3 MET 126 23.80 +/- 7.45 0.104% * 0.2677% (0.35 10.00 0.02 0.02) = 0.002% QG2 VAL 122 - HB VAL 99 17.36 +/- 5.84 0.391% * 0.0659% (0.87 1.00 0.02 0.02) = 0.002% QG2 VAL 122 - HG3 MET 126 11.50 +/- 1.10 0.463% * 0.0268% (0.35 1.00 0.02 0.02) = 0.001% QD1 LEU 23 - HG3 GLN 102 9.04 +/- 1.43 1.242% * 0.0098% (0.13 1.00 0.02 0.70) = 0.001% QD1 ILE 101 - HG3 MET 97 7.72 +/- 1.97 2.678% * 0.0035% (0.05 1.00 0.02 0.02) = 0.001% QG2 ILE 48 - HB VAL 99 9.80 +/- 1.23 0.823% * 0.0109% (0.14 1.00 0.02 0.02) = 0.001% QG2 ILE 48 - HG2 GLN 102 12.32 +/- 2.88 0.520% * 0.0098% (0.13 1.00 0.02 0.02) = 0.000% QG2 VAL 122 - HG3 MET 97 19.58 +/- 7.15 0.191% * 0.0199% (0.26 1.00 0.02 0.02) = 0.000% QG2 ILE 48 - HG2 MET 126 24.70 +/- 7.68 0.315% * 0.0101% (0.13 1.00 0.02 0.02) = 0.000% QD1 LEU 23 - HB3 LYS+ 78 15.35 +/- 1.14 0.198% * 0.0080% (0.11 1.00 0.02 0.02) = 0.000% QD1 ILE 101 - HG2 MET 126 23.54 +/- 7.36 0.128% * 0.0108% (0.14 1.00 0.02 0.02) = 0.000% QG2 ILE 48 - HG3 MET 126 24.94 +/- 7.66 0.260% * 0.0044% (0.06 1.00 0.02 0.02) = 0.000% QG2 ILE 48 - HG3 MET 97 12.40 +/- 1.14 0.346% * 0.0033% (0.04 1.00 0.02 0.02) = 0.000% QG2 VAL 122 - HB3 LYS+ 78 25.02 +/- 8.30 0.125% * 0.0080% (0.11 1.00 0.02 0.02) = 0.000% QG2 ILE 48 - HG3 GLN 102 12.80 +/- 3.10 0.459% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% QD1 ILE 101 - HG3 MET 126 23.89 +/- 7.00 0.099% * 0.0047% (0.06 1.00 0.02 0.02) = 0.000% QD1 ILE 101 - HB3 LYS+ 78 15.78 +/- 1.17 0.167% * 0.0014% (0.02 1.00 0.02 0.02) = 0.000% QG2 ILE 48 - HB3 LYS+ 78 17.70 +/- 0.98 0.123% * 0.0013% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 1937 (8.93, 2.23, 33.85 ppm): 30 chemical-shift based assignments, quality = 0.24, support = 3.7, residual support = 26.0: * HN GLN 102 - HG3 GLN 102 3.78 +/- 0.49 19.229% * 22.9853% (0.21 4.32 34.82) = 37.544% kept HN LEU 17 - HG3 GLN 16 4.17 +/- 0.78 16.104% * 24.4288% (0.23 4.37 31.40) = 33.417% kept HN MET 97 - HG3 MET 97 3.66 +/- 1.02 22.436% * 5.1474% (0.07 3.07 17.14) = 9.810% kept HN THR 96 - HG3 MET 97 6.61 +/- 1.18 5.457% * 20.5406% (0.31 2.68 8.01) = 9.521% kept HN THR 96 - HG3 GLN 16 13.88 +/- 3.26 6.745% * 10.5488% (0.59 0.73 0.02) = 6.044% kept HN ARG+ 22 - HG3 MET 97 5.58 +/- 1.40 8.214% * 3.8141% (0.28 0.55 0.20) = 2.661% kept HN ARG+ 22 - HG3 GLN 102 11.66 +/- 1.36 0.889% * 8.8914% (0.70 0.51 0.02) = 0.672% kept HN PHE 21 - HG3 GLN 16 9.12 +/- 2.08 4.613% * 0.3247% (0.66 0.02 0.02) = 0.127% kept HN PHE 21 - HG3 MET 97 5.90 +/- 1.30 6.548% * 0.1717% (0.35 0.02 2.64) = 0.096% HN ARG+ 22 - HG3 GLN 16 12.38 +/- 2.41 1.562% * 0.2629% (0.53 0.02 0.02) = 0.035% HN PHE 21 - HG3 GLN 102 14.76 +/- 1.88 0.448% * 0.4284% (0.86 0.02 0.02) = 0.016% HN GLN 102 - HG3 GLN 16 17.30 +/- 3.80 2.043% * 0.0806% (0.16 0.02 0.02) = 0.014% HN MET 97 - HG3 GLN 16 12.65 +/- 2.81 1.842% * 0.0634% (0.13 0.02 0.02) = 0.010% HN THR 96 - HG3 GLN 102 20.32 +/- 1.56 0.147% * 0.3825% (0.77 0.02 0.02) = 0.005% HN LEU 17 - HG3 MET 97 10.66 +/- 1.11 0.952% * 0.0591% (0.12 0.02 0.02) = 0.005% HN LEU 17 - HG3 GLN 102 19.26 +/- 3.25 0.297% * 0.1474% (0.30 0.02 0.02) = 0.004% HN PHE 21 - HG3 MET 126 29.25 +/- 9.04 0.113% * 0.3265% (0.66 0.02 0.02) = 0.003% HN GLN 102 - HG3 MET 97 13.17 +/- 1.81 0.645% * 0.0426% (0.09 0.02 0.02) = 0.002% HN ARG+ 22 - HG3 MET 126 29.98 +/- 8.78 0.102% * 0.2643% (0.53 0.02 0.02) = 0.002% HN THR 96 - HG3 MET 126 32.52 +/-11.42 0.087% * 0.2915% (0.59 0.02 0.02) = 0.002% HN MET 97 - HG3 GLN 102 16.37 +/- 1.51 0.301% * 0.0837% (0.17 0.02 0.02) = 0.002% HN PHE 21 - HG2 MET 126 28.94 +/- 9.28 0.135% * 0.1309% (0.26 0.02 0.02) = 0.002% HN LEU 17 - HG3 MET 126 29.30 +/- 9.87 0.150% * 0.1124% (0.23 0.02 0.02) = 0.001% HN ARG+ 22 - HG2 MET 126 29.62 +/- 9.13 0.123% * 0.1060% (0.21 0.02 0.02) = 0.001% HN GLN 102 - HG3 MET 126 29.42 +/- 8.39 0.150% * 0.0810% (0.16 0.02 0.02) = 0.001% HN THR 96 - HG2 MET 126 32.30 +/-11.59 0.092% * 0.1169% (0.24 0.02 0.02) = 0.001% HN LEU 17 - HG2 MET 126 29.10 +/- 9.91 0.181% * 0.0451% (0.09 0.02 0.02) = 0.001% HN GLN 102 - HG2 MET 126 28.96 +/- 8.80 0.201% * 0.0325% (0.07 0.02 0.02) = 0.001% HN MET 97 - HG3 MET 126 30.95 +/-10.00 0.090% * 0.0638% (0.13 0.02 0.02) = 0.000% HN MET 97 - HG2 MET 126 30.65 +/-10.28 0.102% * 0.0256% (0.05 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 1938 (7.59, 2.01, 33.93 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HN VAL 65 - HB VAL 65 Peak unassigned. Peak 1939 (4.71, 2.24, 33.89 ppm): 28 chemical-shift based assignments, quality = 0.771, support = 4.95, residual support = 74.1: * O HA GLN 16 - HG3 GLN 16 3.32 +/- 0.57 40.833% * 96.7191% (0.77 10.0 4.97 74.46) = 99.455% kept HA VAL 99 - HG3 MET 97 6.07 +/- 1.38 10.874% * 1.0933% (0.31 1.0 0.57 1.09) = 0.299% kept HA LYS+ 20 - HG3 GLN 16 9.11 +/- 2.40 9.608% * 0.5320% (0.47 1.0 0.18 0.02) = 0.129% kept HA LYS+ 20 - HG3 MET 97 6.08 +/- 1.14 9.677% * 0.2579% (0.17 1.0 0.24 13.24) = 0.063% HA2 GLY 30 - HG3 GLN 16 7.10 +/- 2.72 15.012% * 0.0909% (0.73 1.0 0.02 0.02) = 0.034% HA VAL 99 - HG3 GLN 102 10.50 +/- 1.15 1.717% * 0.0969% (0.78 1.0 0.02 0.02) = 0.004% HA THR 61 - HG3 GLN 102 14.15 +/- 3.35 0.773% * 0.0969% (0.78 1.0 0.02 0.02) = 0.002% HA GLN 16 - HG3 GLN 102 20.67 +/- 4.05 0.806% * 0.0902% (0.72 1.0 0.02 0.02) = 0.002% HA VAL 99 - HG3 GLN 16 14.95 +/- 2.07 0.640% * 0.1038% (0.83 1.0 0.02 0.02) = 0.002% HA THR 39 - HG3 MET 97 10.21 +/- 1.82 1.852% * 0.0355% (0.28 1.0 0.02 0.02) = 0.002% HA2 GLY 30 - HG3 MET 97 12.56 +/- 2.15 1.356% * 0.0334% (0.27 1.0 0.02 0.02) = 0.001% HA THR 39 - HG3 GLN 16 16.97 +/- 1.77 0.405% * 0.0967% (0.77 1.0 0.02 0.02) = 0.001% HA2 GLY 30 - HG3 GLN 102 18.49 +/- 3.13 0.452% * 0.0848% (0.68 1.0 0.02 0.02) = 0.001% HA GLN 16 - HG3 MET 97 13.30 +/- 1.45 1.072% * 0.0355% (0.28 1.0 0.02 0.02) = 0.001% HA THR 61 - HG3 GLN 16 17.46 +/- 3.65 0.356% * 0.1038% (0.83 1.0 0.02 0.02) = 0.001% HA LYS+ 20 - HG3 GLN 102 16.56 +/- 2.29 0.497% * 0.0553% (0.44 1.0 0.02 0.02) = 0.001% HA ASN 89 - HG3 GLN 16 13.76 +/- 2.70 1.365% * 0.0183% (0.15 1.0 0.02 0.02) = 0.001% HA THR 61 - HG3 MET 97 15.47 +/- 2.06 0.483% * 0.0382% (0.31 1.0 0.02 0.02) = 0.000% HA THR 39 - HG3 GLN 102 22.57 +/- 1.85 0.155% * 0.0902% (0.72 1.0 0.02 0.02) = 0.000% HA GLN 16 - HG3 MET 126 29.25 +/-10.20 0.270% * 0.0515% (0.41 1.0 0.02 0.02) = 0.000% HA THR 61 - HG3 MET 126 31.45 +/- 8.61 0.226% * 0.0553% (0.44 1.0 0.02 0.02) = 0.000% HA2 GLY 30 - HG3 MET 126 28.50 +/- 9.89 0.255% * 0.0484% (0.39 1.0 0.02 0.02) = 0.000% HA VAL 99 - HG3 MET 126 30.67 +/- 8.81 0.134% * 0.0553% (0.44 1.0 0.02 0.02) = 0.000% HA THR 39 - HG3 MET 126 34.74 +/-11.26 0.126% * 0.0515% (0.41 1.0 0.02 0.02) = 0.000% HA LYS+ 20 - HG3 MET 126 29.60 +/- 9.51 0.145% * 0.0316% (0.25 1.0 0.02 0.02) = 0.000% HA ASN 89 - HG3 MET 97 16.35 +/- 3.03 0.594% * 0.0067% (0.05 1.0 0.02 0.02) = 0.000% HA ASN 89 - HG3 GLN 102 27.54 +/- 4.25 0.118% * 0.0171% (0.14 1.0 0.02 0.02) = 0.000% HA ASN 89 - HG3 MET 126 32.27 +/-11.48 0.197% * 0.0098% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.01 A, kept. Peak 1940 (4.69, 2.11, 33.83 ppm): 8 chemical-shift based assignments, quality = 0.336, support = 3.93, residual support = 74.5: O HA GLN 16 - HG2 GLN 16 2.90 +/- 0.58 71.494% * 99.6181% (0.34 10.0 3.93 74.46) = 99.983% kept HA2 GLY 30 - HG2 GLN 16 7.21 +/- 2.98 22.274% * 0.0392% (0.13 1.0 0.02 0.02) = 0.012% HA ASN 89 - HG2 GLN 16 13.48 +/- 2.58 1.588% * 0.0743% (0.25 1.0 0.02 0.02) = 0.002% HA PRO 35 - HG2 GLN 16 14.21 +/- 3.24 2.655% * 0.0256% (0.09 1.0 0.02 0.02) = 0.001% HA VAL 99 - HG2 GLN 16 15.87 +/- 2.13 0.597% * 0.0834% (0.28 1.0 0.02 0.02) = 0.001% HA TYR 83 - HG2 GLN 16 17.39 +/- 2.63 0.632% * 0.0472% (0.16 1.0 0.02 0.02) = 0.000% HA THR 61 - HG2 GLN 16 18.27 +/- 3.47 0.322% * 0.0650% (0.22 1.0 0.02 0.02) = 0.000% HA THR 39 - HG2 GLN 16 17.65 +/- 1.73 0.439% * 0.0472% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.02 A, kept. Peak 1944 (2.33, 2.33, 33.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1945 (2.24, 2.24, 33.79 ppm): 4 diagonal assignments: * HG3 GLN 16 - HG3 GLN 16 (0.99) kept HG3 GLN 102 - HG3 GLN 102 (0.38) kept HG3 MET 126 - HG3 MET 126 (0.07) kept HG3 MET 97 - HG3 MET 97 (0.04) kept Peak 1946 (2.21, 2.23, 33.83 ppm): 4 diagonal assignments: * HG3 MET 126 - HG3 MET 126 (0.66) kept HG3 GLN 102 - HG3 GLN 102 (0.57) kept HG3 MET 97 - HG3 MET 97 (0.30) kept HG2 MET 126 - HG2 MET 126 (0.18) kept Peak 1949 (1.91, 2.23, 33.79 ppm): 60 chemical-shift based assignments, quality = 0.666, support = 3.56, residual support = 44.9: * O T HB3 GLN 102 - HG3 GLN 102 2.67 +/- 0.25 30.006% * 58.0847% (0.79 10.0 10.00 3.47 34.82) = 72.817% kept O HB3 GLN 16 - HG3 GLN 16 2.84 +/- 0.27 25.860% * 24.1977% (0.33 10.0 1.00 3.90 74.46) = 26.144% kept T HG2 GLU- 18 - HG3 GLN 16 8.75 +/- 1.74 1.462% * 8.8229% (0.33 1.0 10.00 0.73 5.35) = 0.539% kept HG2 PRO 112 - HG3 GLN 102 11.98 +/- 7.44 3.644% * 1.8433% (0.25 1.0 1.00 2.04 1.93) = 0.281% kept T HB3 ARG+ 53 - HG3 MET 126 25.99 +/-11.93 4.488% * 0.2966% (0.40 1.0 10.00 0.02 0.02) = 0.056% HB ILE 29 - HG3 GLN 16 7.63 +/- 1.92 2.126% * 0.5210% (0.60 1.0 1.00 0.24 0.02) = 0.046% HB2 PRO 112 - HG3 GLN 16 17.00 +/- 6.87 7.313% * 0.0613% (0.84 1.0 1.00 0.02 0.02) = 0.019% T HB3 ARG+ 53 - HG2 MET 126 25.78 +/-11.68 3.439% * 0.1003% (0.14 1.0 10.00 0.02 0.02) = 0.014% T HD3 LYS+ 63 - HG3 GLN 102 14.38 +/- 5.34 0.532% * 0.6005% (0.82 1.0 10.00 0.02 0.02) = 0.013% T HB3 ARG+ 53 - HG3 GLN 16 13.25 +/- 3.71 0.521% * 0.4927% (0.67 1.0 10.00 0.02 0.02) = 0.011% HB2 PRO 112 - HG3 GLN 102 12.48 +/- 7.89 4.426% * 0.0573% (0.78 1.0 1.00 0.02 1.93) = 0.011% T HB3 GLN 102 - HG3 GLN 16 19.11 +/- 4.27 0.366% * 0.6222% (0.85 1.0 10.00 0.02 0.02) = 0.010% T HB2 GLU- 10 - HG3 GLN 16 11.04 +/- 2.73 1.000% * 0.2199% (0.30 1.0 10.00 0.02 0.02) = 0.009% T HB3 ARG+ 53 - HG3 GLN 102 15.64 +/- 4.02 0.348% * 0.4600% (0.63 1.0 10.00 0.02 0.02) = 0.007% T HD3 LYS+ 63 - HG3 GLN 16 22.51 +/- 4.44 0.177% * 0.6433% (0.88 1.0 10.00 0.02 0.02) = 0.005% T HB2 GLU- 10 - HG3 GLN 102 23.04 +/- 6.95 0.267% * 0.2053% (0.28 1.0 10.00 0.02 0.02) = 0.002% HB2 LEU 23 - HG3 GLN 102 10.45 +/- 2.22 0.880% * 0.0522% (0.71 1.0 1.00 0.02 0.70) = 0.002% HB2 LEU 23 - HG3 GLN 16 11.87 +/- 2.92 0.576% * 0.0559% (0.76 1.0 1.00 0.02 0.02) = 0.001% T HB3 GLN 102 - HG3 MET 97 15.22 +/- 1.84 0.185% * 0.1575% (0.22 1.0 10.00 0.02 0.02) = 0.001% T HG2 GLU- 18 - HG3 MET 97 11.56 +/- 1.41 0.435% * 0.0613% (0.08 1.0 10.00 0.02 0.02) = 0.001% HG2 PRO 112 - HG3 GLN 16 16.87 +/- 6.32 1.288% * 0.0193% (0.26 1.0 1.00 0.02 0.02) = 0.001% T HB3 GLN 102 - HG3 MET 126 30.08 +/- 8.84 0.057% * 0.3745% (0.51 1.0 10.00 0.02 0.02) = 0.001% T HD3 LYS+ 63 - HG3 MET 97 17.51 +/- 2.70 0.124% * 0.1629% (0.22 1.0 10.00 0.02 0.02) = 0.001% HB3 CYS 123 - HG3 MET 126 10.32 +/- 1.69 0.751% * 0.0235% (0.32 1.0 1.00 0.02 0.02) = 0.001% HB ILE 29 - HG3 MET 97 7.95 +/- 1.24 1.433% * 0.0112% (0.15 1.0 1.00 0.02 0.02) = 0.001% HB2 PRO 116 - HG3 GLN 16 19.88 +/- 7.35 0.692% * 0.0220% (0.30 1.0 1.00 0.02 0.02) = 0.001% T HB3 ARG+ 53 - HG3 MET 97 18.02 +/- 1.94 0.109% * 0.1247% (0.17 1.0 10.00 0.02 0.02) = 0.001% T HG2 GLU- 18 - HG3 GLN 102 23.04 +/- 2.74 0.058% * 0.2259% (0.31 1.0 10.00 0.02 0.02) = 0.001% HB2 PRO 116 - HG3 MET 97 21.09 +/- 7.75 2.216% * 0.0056% (0.08 1.0 1.00 0.02 0.02) = 0.001% T HB2 GLU- 10 - HG3 MET 126 32.02 +/-12.27 0.079% * 0.1324% (0.18 1.0 10.00 0.02 0.02) = 0.000% T HB2 GLU- 10 - HG3 MET 97 16.52 +/- 3.30 0.182% * 0.0557% (0.08 1.0 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 63 - HG3 MET 126 34.32 +/- 7.92 0.026% * 0.3872% (0.53 1.0 10.00 0.02 0.02) = 0.000% T HB3 GLN 102 - HG2 MET 126 29.60 +/- 9.26 0.075% * 0.1267% (0.17 1.0 10.00 0.02 0.02) = 0.000% HB ILE 29 - HG3 GLN 102 15.25 +/- 2.22 0.226% * 0.0413% (0.56 1.0 1.00 0.02 0.02) = 0.000% HB3 CYS 123 - HG2 MET 126 10.19 +/- 1.86 1.069% * 0.0080% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 23 - HG3 MET 97 10.82 +/- 1.83 0.573% * 0.0142% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB3 CYS 123 - HG3 GLN 102 24.59 +/- 8.17 0.184% * 0.0365% (0.50 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 116 - HG3 GLN 102 18.36 +/- 6.62 0.324% * 0.0205% (0.28 1.0 1.00 0.02 0.02) = 0.000% HB3 GLN 16 - HG3 GLN 102 19.55 +/- 4.16 0.277% * 0.0226% (0.31 1.0 1.00 0.02 0.02) = 0.000% T HG2 GLU- 18 - HG3 MET 126 31.15 +/-10.91 0.037% * 0.1457% (0.20 1.0 10.00 0.02 0.02) = 0.000% HB3 CYS 123 - HG3 GLN 16 23.25 +/- 8.45 0.134% * 0.0391% (0.53 1.0 1.00 0.02 0.02) = 0.000% T HB2 GLU- 10 - HG2 MET 126 31.95 +/-12.16 0.089% * 0.0448% (0.06 1.0 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 63 - HG2 MET 126 33.92 +/- 8.30 0.029% * 0.1310% (0.18 1.0 10.00 0.02 0.02) = 0.000% HB2 LEU 23 - HG3 MET 126 27.82 +/- 9.13 0.105% * 0.0337% (0.46 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 112 - HG3 MET 126 23.59 +/- 5.16 0.072% * 0.0369% (0.50 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 112 - HG3 MET 97 17.80 +/- 5.87 0.165% * 0.0155% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB3 GLN 16 - HG3 MET 97 12.65 +/- 1.54 0.329% * 0.0061% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB3 GLN 16 - HG3 MET 126 28.90 +/-10.17 0.136% * 0.0146% (0.20 1.0 1.00 0.02 0.02) = 0.000% T HG2 GLU- 18 - HG2 MET 126 31.01 +/-10.90 0.037% * 0.0493% (0.07 1.0 10.00 0.02 0.02) = 0.000% HB2 LEU 23 - HG2 MET 126 27.44 +/- 9.37 0.142% * 0.0114% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB ILE 29 - HG3 MET 126 28.98 +/- 9.01 0.058% * 0.0267% (0.36 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 116 - HG3 MET 126 22.12 +/- 4.37 0.083% * 0.0132% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 112 - HG2 MET 126 23.23 +/- 5.42 0.085% * 0.0125% (0.17 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HG3 MET 97 17.23 +/- 5.59 0.187% * 0.0049% (0.07 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HG3 MET 126 23.75 +/- 5.19 0.062% * 0.0116% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB3 CYS 123 - HG3 MET 97 26.15 +/- 9.26 0.073% * 0.0099% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB3 GLN 16 - HG2 MET 126 28.69 +/-10.17 0.144% * 0.0049% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB ILE 29 - HG2 MET 126 28.69 +/- 9.20 0.070% * 0.0090% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 116 - HG2 MET 126 21.86 +/- 4.90 0.105% * 0.0045% (0.06 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HG2 MET 126 23.39 +/- 5.39 0.068% * 0.0039% (0.05 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 1951 (1.85, 0.68, 33.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1952 (0.73, 2.01, 33.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QG2 VAL 65 - HB VAL 65 Peak unassigned. Peak 1954 (3.70, 1.67, 33.37 ppm): 3 chemical-shift based assignments, quality = 0.748, support = 4.15, residual support = 78.6: * O T HA LYS+ 81 - HB3 LYS+ 81 2.80 +/- 0.22 97.526% * 99.0897% (0.75 10.0 10.00 4.15 78.62) = 99.981% kept T HB3 SER 69 - HB3 LYS+ 81 11.39 +/- 2.38 2.211% * 0.8095% (0.61 1.0 10.00 0.02 0.02) = 0.019% HB2 TRP 51 - HB3 LYS+ 81 20.47 +/- 1.24 0.263% * 0.1009% (0.76 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 1958 (8.35, 1.80, 33.11 ppm): 7 chemical-shift based assignments, quality = 0.741, support = 2.69, residual support = 16.9: * O HN LYS+ 108 - HB3 LYS+ 108 3.30 +/- 0.51 46.128% * 86.1724% (0.72 10.0 2.70 18.24) = 86.688% kept HN GLU- 109 - HB3 LYS+ 108 3.44 +/- 0.93 44.938% * 13.5654% (0.86 1.0 2.63 8.23) = 13.294% kept HN ALA 103 - HB3 LYS+ 108 12.45 +/- 2.86 6.784% * 0.1023% (0.86 1.0 0.02 0.02) = 0.015% HN GLU- 50 - HB3 LYS+ 108 17.46 +/- 5.20 0.748% * 0.0667% (0.56 1.0 0.02 0.02) = 0.001% HN GLY 71 - HB3 LYS+ 108 19.45 +/- 5.44 0.468% * 0.0543% (0.45 1.0 0.02 0.02) = 0.001% HN GLY 114 - HB3 LYS+ 108 12.85 +/- 2.32 0.828% * 0.0230% (0.19 1.0 0.02 0.02) = 0.000% HN ASN 76 - HB3 LYS+ 108 25.68 +/- 4.13 0.107% * 0.0159% (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 1959 (8.33, 1.71, 33.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1960 (8.27, 1.69, 33.19 ppm): 6 chemical-shift based assignments, quality = 0.464, support = 0.02, residual support = 0.02: HN ASN 89 - HB3 LYS+ 81 15.93 +/- 2.76 29.399% * 31.2778% (0.61 0.02 0.02) = 53.285% kept HN ASP- 28 - HB3 LYS+ 81 22.01 +/- 1.47 13.464% * 19.1829% (0.37 0.02 0.02) = 14.966% kept HN ASP- 115 - HB3 LYS+ 81 29.29 +/- 9.01 10.522% * 20.5510% (0.40 0.02 0.02) = 12.530% kept HN ALA 91 - HB3 LYS+ 81 16.44 +/- 3.27 28.479% * 5.9339% (0.12 0.02 0.02) = 9.793% kept HN THR 106 - HB3 LYS+ 81 29.01 +/- 4.97 5.387% * 17.8265% (0.35 0.02 0.02) = 5.564% kept HN GLU- 12 - HB3 LYS+ 81 22.54 +/- 2.38 12.750% * 5.2279% (0.10 0.02 0.02) = 3.863% kept Distance limit 3.59 A violated in 20 structures by 9.85 A, eliminated. Peak unassigned. Peak 1961 (8.24, 2.03, 33.03 ppm): 22 chemical-shift based assignments, quality = 0.433, support = 0.141, residual support = 0.02: HN ALA 11 - HB3 LYS+ 110 21.23 +/- 7.96 5.863% * 30.2557% (0.23 0.35 0.02) = 36.583% kept HN GLY 58 - HB3 LYS+ 110 15.18 +/- 5.28 9.174% * 6.1752% (0.83 0.02 0.02) = 11.682% kept HN THR 106 - HB3 LYS+ 110 11.33 +/- 2.79 9.916% * 3.2561% (0.44 0.02 0.02) = 6.658% kept HN VAL 105 - HB3 LYS+ 110 11.60 +/- 3.91 11.709% * 2.5443% (0.34 0.02 0.02) = 6.143% kept HN GLU- 12 - HB3 LYS+ 110 20.80 +/- 7.02 5.078% * 5.8544% (0.79 0.02 0.02) = 6.130% kept HN ASP- 115 - HB3 MET 118 8.52 +/- 1.32 16.417% * 1.6713% (0.22 0.02 0.02) = 5.658% kept HN LEU 67 - HB3 LYS+ 110 19.67 +/- 5.67 3.157% * 6.1341% (0.82 0.02 0.02) = 3.993% kept HN ASP- 115 - HB3 LYS+ 110 12.29 +/- 1.95 6.568% * 2.7747% (0.37 0.02 0.02) = 3.758% kept HN GLY 58 - HB3 MET 118 19.64 +/- 7.46 4.403% * 3.7195% (0.50 0.02 0.02) = 3.377% kept HN VAL 94 - HB3 LYS+ 110 22.68 +/- 7.98 5.242% * 2.7747% (0.37 0.02 0.02) = 2.999% kept HN SER 49 - HB3 LYS+ 110 18.88 +/- 4.30 2.330% * 5.8544% (0.79 0.02 0.02) = 2.813% kept HN SER 49 - HB3 MET 118 21.26 +/- 6.32 2.925% * 3.5263% (0.47 0.02 0.02) = 2.127% kept HN LYS+ 81 - HB3 LYS+ 110 26.80 +/- 7.15 1.099% * 6.1341% (0.82 0.02 0.02) = 1.390% kept HN GLU- 12 - HB3 MET 118 24.24 +/- 7.81 1.748% * 3.5263% (0.47 0.02 0.02) = 1.271% kept HN VAL 94 - HB3 MET 118 25.10 +/- 9.97 3.498% * 1.6713% (0.22 0.02 0.02) = 1.206% kept HN LYS+ 81 - HB3 MET 118 28.43 +/- 9.42 1.429% * 3.6948% (0.50 0.02 0.02) = 1.089% kept HN THR 106 - HB3 MET 118 20.71 +/- 5.60 1.905% * 1.9613% (0.26 0.02 0.02) = 0.771% kept HN VAL 105 - HB3 MET 118 20.60 +/- 5.73 2.400% * 1.5325% (0.21 0.02 0.02) = 0.759% kept HN LEU 67 - HB3 MET 118 24.99 +/- 4.29 0.827% * 3.6948% (0.50 0.02 0.02) = 0.630% kept HN GLU- 45 - HB3 LYS+ 110 21.20 +/- 4.85 1.374% * 1.3779% (0.18 0.02 0.02) = 0.390% kept HN ALA 11 - HB3 MET 118 25.51 +/- 8.62 1.641% * 1.0365% (0.14 0.02 0.02) = 0.351% kept HN GLU- 45 - HB3 MET 118 23.84 +/- 5.23 1.297% * 0.8299% (0.11 0.02 0.02) = 0.222% kept Distance limit 3.30 A violated in 19 structures by 3.39 A, eliminated. Peak unassigned. Peak 1963 (4.26, 1.79, 33.17 ppm): 22 chemical-shift based assignments, quality = 0.323, support = 2.93, residual support = 17.5: * O HA LYS+ 108 - HB3 LYS+ 108 2.73 +/- 0.25 53.778% * 72.8184% (0.29 10.0 2.97 18.24) = 94.313% kept HA GLU- 107 - HB3 LYS+ 108 5.50 +/- 0.75 9.438% * 24.4864% (0.85 1.0 2.31 6.07) = 5.566% kept HA PRO 52 - HB3 LYS+ 108 15.36 +/- 5.39 11.292% * 0.1713% (0.69 1.0 0.02 0.02) = 0.047% HA VAL 94 - HB3 LYS+ 108 20.45 +/- 8.08 4.600% * 0.1621% (0.65 1.0 0.02 0.02) = 0.018% HA PRO 59 - HB3 LYS+ 108 15.88 +/- 5.70 5.240% * 0.1336% (0.54 1.0 0.02 0.02) = 0.017% HA GLU- 56 - HB3 LYS+ 108 16.79 +/- 5.24 2.379% * 0.2178% (0.87 1.0 0.02 0.02) = 0.012% HA THR 106 - HB3 LYS+ 108 7.05 +/- 0.64 3.823% * 0.0413% (0.17 1.0 0.02 0.02) = 0.004% HA LEU 90 - HB3 LYS+ 108 23.82 +/- 8.83 1.498% * 0.0970% (0.39 1.0 0.02 0.02) = 0.003% HA GLU- 64 - HB3 LYS+ 108 18.16 +/- 4.96 0.570% * 0.2338% (0.94 1.0 0.02 0.02) = 0.003% HA VAL 122 - HB3 LYS+ 108 18.06 +/- 5.48 1.048% * 0.1148% (0.46 1.0 0.02 0.02) = 0.003% HB3 CYS 121 - HB3 LYS+ 108 18.36 +/- 6.36 1.776% * 0.0588% (0.24 1.0 0.02 0.02) = 0.003% HA ASN 119 - HB3 LYS+ 108 19.02 +/- 5.81 0.398% * 0.2116% (0.85 1.0 0.02 0.02) = 0.002% HA ALA 11 - HB3 LYS+ 108 20.54 +/- 7.49 0.392% * 0.1889% (0.76 1.0 0.02 0.02) = 0.002% HA SER 85 - HB3 LYS+ 108 21.88 +/- 7.54 0.397% * 0.1713% (0.69 1.0 0.02 0.02) = 0.002% HA ARG+ 84 - HB3 LYS+ 108 21.91 +/- 7.02 0.386% * 0.1713% (0.69 1.0 0.02 0.02) = 0.002% HA GLU- 54 - HB3 LYS+ 108 15.94 +/- 5.07 0.669% * 0.0728% (0.29 1.0 0.02 0.02) = 0.001% HA CYS 121 - HB3 LYS+ 108 19.05 +/- 6.00 1.303% * 0.0364% (0.15 1.0 0.02 0.02) = 0.001% HA GLU- 10 - HB3 LYS+ 108 20.90 +/- 8.07 0.371% * 0.0728% (0.29 1.0 0.02 0.02) = 0.001% HA GLU- 75 - HB3 LYS+ 108 24.64 +/- 4.28 0.102% * 0.2354% (0.94 1.0 0.02 0.02) = 0.001% HA ASN 76 - HB3 LYS+ 108 25.60 +/- 4.11 0.089% * 0.2047% (0.82 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HB3 LYS+ 108 19.55 +/- 5.34 0.305% * 0.0581% (0.23 1.0 0.02 0.02) = 0.000% HA ALA 42 - HB3 LYS+ 108 23.12 +/- 4.79 0.147% * 0.0413% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 1965 (4.12, 2.03, 33.02 ppm): 18 chemical-shift based assignments, quality = 0.67, support = 2.0, residual support = 28.7: * O T HA LYS+ 110 - HB3 LYS+ 110 2.74 +/- 0.24 73.857% * 97.4132% (0.67 10.0 10.00 2.00 28.71) = 99.957% kept T HA VAL 87 - HB3 MET 118 25.14 +/-12.15 10.253% * 0.0951% (0.07 1.0 10.00 0.02 0.02) = 0.014% T HB3 SER 49 - HB3 MET 118 21.49 +/- 7.22 1.279% * 0.5785% (0.40 1.0 10.00 0.02 0.02) = 0.010% T HB3 SER 49 - HB3 LYS+ 110 19.66 +/- 4.92 0.450% * 1.1966% (0.82 1.0 10.00 0.02 0.02) = 0.007% HA ARG+ 53 - HB3 MET 118 19.44 +/- 8.04 6.040% * 0.0595% (0.41 1.0 1.00 0.02 0.02) = 0.005% HA ARG+ 53 - HB3 LYS+ 110 15.77 +/- 5.30 1.786% * 0.1230% (0.85 1.0 1.00 0.02 0.02) = 0.003% HA2 GLY 71 - HB3 LYS+ 110 22.76 +/- 7.19 0.509% * 0.0876% (0.60 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 63 - HB3 LYS+ 110 20.17 +/- 6.57 1.003% * 0.0393% (0.27 1.0 1.00 0.02 0.02) = 0.001% HB2 SER 88 - HB3 MET 118 26.01 +/-11.56 1.393% * 0.0276% (0.19 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 110 - HB3 MET 118 16.71 +/- 4.07 0.662% * 0.0471% (0.32 1.0 1.00 0.02 0.02) = 0.000% HA THR 46 - HB3 MET 118 22.23 +/- 6.65 0.580% * 0.0423% (0.29 1.0 1.00 0.02 0.02) = 0.000% HA THR 46 - HB3 LYS+ 110 20.38 +/- 4.72 0.258% * 0.0876% (0.60 1.0 1.00 0.02 0.02) = 0.000% HA ALA 70 - HB3 LYS+ 110 23.01 +/- 7.02 0.472% * 0.0435% (0.30 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 88 - HB3 LYS+ 110 25.63 +/- 7.91 0.335% * 0.0571% (0.39 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 71 - HB3 MET 118 29.18 +/- 6.70 0.203% * 0.0423% (0.29 1.0 1.00 0.02 0.02) = 0.000% HA ALA 70 - HB3 MET 118 28.43 +/- 7.20 0.336% * 0.0210% (0.14 1.0 1.00 0.02 0.02) = 0.000% HA VAL 87 - HB3 LYS+ 110 24.39 +/- 7.71 0.312% * 0.0197% (0.14 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 63 - HB3 MET 118 24.31 +/- 6.70 0.272% * 0.0190% (0.13 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 1972 (2.10, 2.09, 32.97 ppm): 5 diagonal assignments: * HB2 MET 118 - HB2 MET 118 (0.98) kept HB2 LYS+ 110 - HB2 LYS+ 110 (0.80) kept HB VAL 125 - HB VAL 125 (0.27) kept HB VAL 87 - HB VAL 87 (0.21) kept HB VAL 105 - HB VAL 105 (0.05) kept Peak 1974 (2.04, 2.03, 33.01 ppm): 1 diagonal assignment: * HB3 LYS+ 110 - HB3 LYS+ 110 (0.80) kept Peak 1988 (1.78, 1.79, 33.13 ppm): 1 diagonal assignment: * HB3 LYS+ 108 - HB3 LYS+ 108 (0.52) kept Peak 1992 (1.63, 2.03, 32.94 ppm): 20 chemical-shift based assignments, quality = 0.3, support = 3.95, residual support = 28.6: * O HG2 LYS+ 110 - HB3 LYS+ 110 2.95 +/- 0.16 71.601% * 93.9021% (0.30 10.0 1.00 3.97 28.71) = 99.664% kept T HG12 ILE 101 - HB3 LYS+ 110 13.56 +/- 5.05 6.706% * 2.8085% (0.89 1.0 10.00 0.02 0.02) = 0.279% kept HG2 ARG+ 22 - HB3 LYS+ 110 15.06 +/- 5.52 5.659% * 0.2209% (0.70 1.0 1.00 0.02 0.02) = 0.019% HB VAL 122 - HB3 MET 118 8.88 +/- 2.56 5.203% * 0.1372% (0.44 1.0 1.00 0.02 0.02) = 0.011% HB VAL 122 - HB3 LYS+ 110 15.61 +/- 4.45 1.725% * 0.2728% (0.87 1.0 1.00 0.02 0.02) = 0.007% HG LEU 23 - HB3 LYS+ 110 14.57 +/- 4.20 1.184% * 0.2936% (0.93 1.0 1.00 0.02 0.02) = 0.005% T HG3 ARG+ 84 - HB3 LYS+ 110 25.54 +/- 7.48 0.410% * 0.6773% (0.22 1.0 10.00 0.02 0.02) = 0.004% HB ILE 68 - HB3 LYS+ 110 19.18 +/- 6.59 0.946% * 0.2728% (0.87 1.0 1.00 0.02 0.02) = 0.004% HG LEU 43 - HB3 LYS+ 110 21.23 +/- 5.40 0.397% * 0.2728% (0.87 1.0 1.00 0.02 0.02) = 0.002% HB3 PRO 52 - HB3 LYS+ 110 15.39 +/- 4.86 1.211% * 0.0602% (0.19 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 110 - HB3 MET 118 17.09 +/- 4.39 1.324% * 0.0472% (0.15 1.0 1.00 0.02 0.02) = 0.001% HG2 ARG+ 22 - HB3 MET 118 22.88 +/- 5.55 0.420% * 0.1111% (0.35 1.0 1.00 0.02 0.02) = 0.001% HG LEU 23 - HB3 MET 118 21.14 +/- 4.71 0.307% * 0.1476% (0.47 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 52 - HB3 MET 118 19.32 +/- 7.60 1.458% * 0.0303% (0.10 1.0 1.00 0.02 0.02) = 0.001% HG12 ILE 101 - HB3 MET 118 21.93 +/- 4.76 0.280% * 0.1412% (0.45 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 78 - HB3 LYS+ 110 28.16 +/- 7.10 0.167% * 0.1968% (0.63 1.0 1.00 0.02 0.02) = 0.000% HG LEU 43 - HB3 MET 118 24.54 +/- 6.30 0.234% * 0.1372% (0.44 1.0 1.00 0.02 0.02) = 0.000% HB ILE 68 - HB3 MET 118 25.86 +/- 5.49 0.232% * 0.1372% (0.44 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 84 - HB3 MET 118 27.50 +/-10.23 0.409% * 0.0341% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 78 - HB3 MET 118 31.41 +/- 8.01 0.129% * 0.0990% (0.31 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 1997 (0.92, 2.03, 32.99 ppm): 26 chemical-shift based assignments, quality = 0.825, support = 1.93, residual support = 28.6: * O HG3 LYS+ 110 - HB3 LYS+ 110 2.44 +/- 0.16 64.852% * 97.5948% (0.83 10.0 1.93 28.71) = 99.722% kept HG3 LYS+ 117 - HB3 MET 118 5.54 +/- 1.45 12.759% * 1.2961% (0.30 1.0 0.71 1.59) = 0.261% kept QG2 VAL 105 - HB3 LYS+ 110 9.25 +/- 3.26 6.020% * 0.0612% (0.50 1.0 0.02 0.02) = 0.006% QG1 VAL 105 - HB3 LYS+ 110 9.16 +/- 3.45 4.841% * 0.0522% (0.43 1.0 0.02 0.02) = 0.004% QD1 LEU 17 - HB3 LYS+ 110 15.62 +/- 5.18 1.317% * 0.0567% (0.46 1.0 0.02 0.02) = 0.001% QG2 VAL 87 - HB3 MET 118 20.82 +/- 9.32 2.289% * 0.0253% (0.21 1.0 0.02 0.02) = 0.001% HG12 ILE 68 - HB3 LYS+ 110 18.94 +/- 6.63 0.616% * 0.0932% (0.76 1.0 0.02 0.02) = 0.001% QG1 VAL 47 - HB3 LYS+ 110 13.83 +/- 3.45 0.675% * 0.0706% (0.58 1.0 0.02 0.02) = 0.001% QG2 VAL 80 - HB3 LYS+ 110 21.28 +/- 6.05 0.386% * 0.1101% (0.90 1.0 0.02 0.02) = 0.001% QD1 LEU 67 - HB3 LYS+ 110 15.84 +/- 4.58 0.524% * 0.0800% (0.65 1.0 0.02 0.02) = 0.001% HG3 LYS+ 117 - HB3 LYS+ 110 16.83 +/- 3.33 0.306% * 0.0890% (0.73 1.0 0.02 0.02) = 0.000% QG2 VAL 105 - HB3 MET 118 17.08 +/- 5.04 1.027% * 0.0253% (0.21 1.0 0.02 0.02) = 0.000% QG2 VAL 87 - HB3 LYS+ 110 20.19 +/- 5.99 0.403% * 0.0612% (0.50 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB3 MET 118 17.42 +/- 4.46 0.548% * 0.0416% (0.34 1.0 0.02 0.02) = 0.000% QG2 VAL 80 - HB3 MET 118 22.29 +/- 7.79 0.317% * 0.0454% (0.37 1.0 0.02 0.02) = 0.000% QG2 VAL 40 - HB3 LYS+ 110 19.85 +/- 5.03 0.233% * 0.0612% (0.50 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - HB3 MET 118 17.06 +/- 5.01 0.631% * 0.0215% (0.18 1.0 0.02 0.02) = 0.000% QD1 LEU 17 - HB3 MET 118 18.30 +/- 5.68 0.468% * 0.0234% (0.19 1.0 0.02 0.02) = 0.000% QG2 VAL 62 - HB3 LYS+ 110 17.14 +/- 3.94 0.380% * 0.0204% (0.17 1.0 0.02 0.02) = 0.000% QG1 VAL 80 - HB3 LYS+ 110 19.87 +/- 5.21 0.292% * 0.0259% (0.21 1.0 0.02 0.02) = 0.000% QG1 VAL 47 - HB3 MET 118 18.01 +/- 4.01 0.257% * 0.0291% (0.24 1.0 0.02 0.02) = 0.000% QD1 LEU 67 - HB3 MET 118 20.26 +/- 4.53 0.178% * 0.0330% (0.27 1.0 0.02 0.02) = 0.000% QG2 VAL 40 - HB3 MET 118 22.84 +/- 5.30 0.129% * 0.0253% (0.21 1.0 0.02 0.02) = 0.000% HG12 ILE 68 - HB3 MET 118 25.92 +/- 4.82 0.084% * 0.0384% (0.31 1.0 0.02 0.02) = 0.000% QG1 VAL 80 - HB3 MET 118 21.45 +/- 6.55 0.242% * 0.0107% (0.09 1.0 0.02 0.02) = 0.000% QG2 VAL 62 - HB3 MET 118 19.63 +/- 5.13 0.227% * 0.0084% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.01 A, kept. Peak 1999 (4.67, 2.58, 32.91 ppm): 6 chemical-shift based assignments, quality = 0.724, support = 2.96, residual support = 16.3: * O HA PRO 35 - HB3 PRO 35 2.58 +/- 0.21 96.013% * 99.6690% (0.72 10.0 2.96 16.34) = 99.998% kept HA ASN 89 - HB3 PRO 35 15.86 +/- 3.30 0.760% * 0.1109% (0.81 1.0 0.02 0.02) = 0.001% HA TYR 83 - HB3 PRO 35 15.91 +/- 1.53 0.494% * 0.1139% (0.83 1.0 0.02 0.02) = 0.001% HA GLN 16 - HB3 PRO 35 13.50 +/- 2.94 2.084% * 0.0256% (0.19 1.0 0.02 0.02) = 0.001% HA LYS+ 120 - HB3 PRO 35 27.81 +/-11.33 0.405% * 0.0651% (0.47 1.0 0.02 0.02) = 0.000% HA VAL 99 - HB3 PRO 35 19.53 +/- 1.53 0.244% * 0.0156% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 2000 (4.53, 1.79, 32.73 ppm): 5 chemical-shift based assignments, quality = 0.46, support = 0.02, residual support = 0.02: HA ALA 103 - HB3 LYS+ 63 17.25 +/- 5.43 22.490% * 36.0972% (0.64 0.02 0.02) = 37.289% kept HB THR 46 - HB3 LYS+ 63 13.58 +/- 1.47 29.982% * 24.1967% (0.43 0.02 0.02) = 33.323% kept HA LYS+ 55 - HB3 LYS+ 63 14.53 +/- 3.98 30.377% * 12.7587% (0.23 0.02 0.02) = 17.802% kept HA LEU 17 - HB3 LYS+ 63 19.92 +/- 3.10 9.949% * 21.1763% (0.37 0.02 0.02) = 9.677% kept HB THR 79 - HB3 LYS+ 63 22.08 +/- 1.70 7.202% * 5.7712% (0.10 0.02 0.02) = 1.909% kept Distance limit 3.76 A violated in 20 structures by 7.18 A, eliminated. Peak unassigned. Peak 2001 (4.00, 1.96, 32.85 ppm): 24 chemical-shift based assignments, quality = 0.486, support = 2.13, residual support = 11.2: O T HA VAL 13 - HB VAL 13 2.53 +/- 0.18 81.326% * 90.9471% (0.48 10.0 10.00 2.13 11.25) = 99.533% kept HA THR 38 - HB2 PRO 35 6.58 +/- 0.89 5.603% * 5.9359% (0.84 1.0 1.00 0.75 0.02) = 0.448% kept T HA VAL 13 - HB3 LYS+ 55 16.93 +/- 3.88 0.641% * 0.8759% (0.47 1.0 10.00 0.02 0.02) = 0.008% T HA VAL 13 - HB2 PRO 35 19.12 +/- 3.44 0.275% * 1.1093% (0.59 1.0 10.00 0.02 0.02) = 0.004% HB THR 95 - HB2 PRO 35 12.48 +/- 1.13 0.740% * 0.1601% (0.85 1.0 1.00 0.02 0.02) = 0.002% T HA VAL 13 - HB2 LYS+ 108 20.97 +/- 7.28 0.842% * 0.1297% (0.07 1.0 10.00 0.02 0.02) = 0.001% HA1 GLY 92 - HB VAL 13 15.41 +/- 4.02 0.966% * 0.0644% (0.34 1.0 1.00 0.02 0.02) = 0.001% HA1 GLY 92 - HB2 PRO 35 15.45 +/- 3.64 0.697% * 0.0786% (0.42 1.0 1.00 0.02 0.02) = 0.001% HB THR 95 - HB3 LYS+ 55 17.42 +/- 2.59 0.350% * 0.1264% (0.67 1.0 1.00 0.02 0.02) = 0.001% HB THR 95 - HB VAL 13 17.59 +/- 2.22 0.332% * 0.1312% (0.70 1.0 1.00 0.02 0.02) = 0.001% HA THR 38 - HB3 LYS+ 55 19.17 +/- 2.94 0.292% * 0.1250% (0.67 1.0 1.00 0.02 0.02) = 0.000% HA THR 38 - HB VAL 13 21.39 +/- 3.41 0.188% * 0.1298% (0.69 1.0 1.00 0.02 0.02) = 0.000% HB THR 95 - HB2 GLU- 75 13.44 +/- 2.00 1.126% * 0.0161% (0.09 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 92 - HB2 LYS+ 108 23.72 +/- 9.15 1.841% * 0.0092% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB THR 95 - HB2 LYS+ 108 19.93 +/- 6.81 0.784% * 0.0187% (0.10 1.0 1.00 0.02 0.02) = 0.000% HA THR 38 - HB2 GLU- 75 13.43 +/- 0.76 0.595% * 0.0160% (0.08 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 92 - HB3 LYS+ 55 21.99 +/- 2.93 0.151% * 0.0621% (0.33 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 92 - HB2 PRO 116 26.36 +/-10.45 1.464% * 0.0042% (0.02 1.0 1.00 0.02 0.02) = 0.000% HA VAL 13 - HB2 PRO 116 23.71 +/- 8.80 0.657% * 0.0059% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB THR 95 - HB2 PRO 116 23.01 +/- 8.30 0.418% * 0.0085% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA THR 38 - HB2 LYS+ 108 24.40 +/- 5.81 0.165% * 0.0185% (0.10 1.0 1.00 0.02 0.02) = 0.000% HA THR 38 - HB2 PRO 116 23.64 +/- 8.83 0.348% * 0.0084% (0.04 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 92 - HB2 GLU- 75 22.50 +/- 2.69 0.142% * 0.0079% (0.04 1.0 1.00 0.02 0.02) = 0.000% HA VAL 13 - HB2 GLU- 75 29.45 +/- 2.04 0.058% * 0.0112% (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 2019 (1.61, 2.12, 32.96 ppm): 50 chemical-shift based assignments, quality = 0.212, support = 2.25, residual support = 28.6: * O HG2 LYS+ 110 - HB2 LYS+ 110 2.66 +/- 0.21 55.673% * 87.8319% (0.21 10.0 1.00 2.25 28.71) = 99.777% kept HG12 ILE 101 - HB VAL 105 9.80 +/- 2.70 6.562% * 0.8966% (0.42 1.0 1.00 0.10 0.02) = 0.120% kept T HG LEU 43 - HB VAL 87 16.42 +/- 1.78 0.292% * 2.2735% (0.55 1.0 10.00 0.02 0.02) = 0.014% HG2 LYS+ 110 - HB VAL 105 12.47 +/- 3.90 1.553% * 0.2838% (0.68 1.0 1.00 0.02 0.02) = 0.009% HB VAL 122 - HB2 MET 118 8.77 +/- 2.88 4.491% * 0.0935% (0.23 1.0 1.00 0.02 0.02) = 0.009% HG12 ILE 101 - HB2 LYS+ 110 13.50 +/- 5.12 7.129% * 0.0537% (0.13 1.0 1.00 0.02 0.02) = 0.008% HB VAL 122 - HB VAL 87 25.11 +/-11.56 1.588% * 0.2274% (0.55 1.0 1.00 0.02 0.02) = 0.007% HD3 LYS+ 32 - HB VAL 87 14.78 +/- 4.47 1.243% * 0.2814% (0.68 1.0 1.00 0.02 0.02) = 0.007% HB3 LYS+ 32 - HB VAL 87 13.74 +/- 5.05 3.180% * 0.1085% (0.26 1.0 1.00 0.02 0.02) = 0.007% T HG LEU 43 - HB VAL 105 21.96 +/- 3.02 0.119% * 1.8520% (0.45 1.0 10.00 0.02 0.02) = 0.004% HB3 PRO 52 - HB2 MET 118 19.83 +/- 7.92 0.991% * 0.1334% (0.32 1.0 1.00 0.02 0.02) = 0.003% HB3 PRO 52 - HB2 LYS+ 110 15.22 +/- 4.68 1.539% * 0.0818% (0.20 1.0 1.00 0.02 0.02) = 0.003% HB3 PRO 52 - HB VAL 105 16.64 +/- 3.86 0.465% * 0.2643% (0.64 1.0 1.00 0.02 0.02) = 0.003% T HG LEU 43 - HB2 LYS+ 110 21.07 +/- 5.32 0.210% * 0.5733% (0.14 1.0 10.00 0.02 0.02) = 0.002% HG2 LYS+ 110 - HB VAL 87 24.66 +/- 8.29 0.314% * 0.3483% (0.84 1.0 1.00 0.02 0.02) = 0.002% T HG LEU 43 - HB2 MET 118 24.96 +/- 6.76 0.115% * 0.9346% (0.23 1.0 10.00 0.02 0.02) = 0.002% HB ILE 68 - HB2 LYS+ 110 19.04 +/- 6.62 1.686% * 0.0573% (0.14 1.0 1.00 0.02 0.02) = 0.002% HG LEU 23 - HB VAL 105 13.53 +/- 2.76 0.618% * 0.1506% (0.36 1.0 1.00 0.02 0.02) = 0.002% HB VAL 122 - HB VAL 105 20.30 +/- 4.57 0.475% * 0.1852% (0.45 1.0 1.00 0.02 0.02) = 0.002% HB ILE 68 - HB VAL 105 16.70 +/- 3.14 0.455% * 0.1852% (0.45 1.0 1.00 0.02 0.02) = 0.002% HG2 LYS+ 110 - HB2 MET 118 17.49 +/- 4.32 0.543% * 0.1432% (0.35 1.0 1.00 0.02 0.02) = 0.002% HB3 LYS+ 32 - HB2 MET 118 23.89 +/- 8.89 1.374% * 0.0446% (0.11 1.0 1.00 0.02 0.02) = 0.001% HG LEU 23 - HB VAL 87 17.48 +/- 3.35 0.320% * 0.1849% (0.45 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 52 - HB VAL 87 20.81 +/- 3.38 0.170% * 0.3244% (0.78 1.0 1.00 0.02 0.02) = 0.001% HG12 ILE 101 - HB VAL 87 19.92 +/- 4.42 0.245% * 0.2132% (0.51 1.0 1.00 0.02 0.02) = 0.001% HB VAL 122 - HB2 LYS+ 110 15.48 +/- 4.34 0.854% * 0.0573% (0.14 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 78 - HB VAL 87 20.35 +/- 1.55 0.141% * 0.3152% (0.76 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 32 - HB2 MET 118 23.65 +/- 8.30 0.362% * 0.1157% (0.28 1.0 1.00 0.02 0.02) = 0.001% HB ILE 68 - HB VAL 87 19.55 +/- 2.55 0.180% * 0.2274% (0.55 1.0 1.00 0.02 0.02) = 0.001% HG LEU 23 - HB2 LYS+ 110 14.49 +/- 4.02 0.802% * 0.0466% (0.11 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 110 - HB VAL 125 20.49 +/- 5.47 1.059% * 0.0288% (0.07 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 32 - HB VAL 105 23.02 +/- 4.79 0.125% * 0.2292% (0.55 1.0 1.00 0.02 0.02) = 0.001% HB VAL 122 - HB VAL 125 9.44 +/- 0.96 1.405% * 0.0188% (0.05 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 32 - HB2 LYS+ 110 20.68 +/- 6.11 0.279% * 0.0710% (0.17 1.0 1.00 0.02 0.02) = 0.000% T HG LEU 43 - HB VAL 125 28.92 +/- 9.96 0.099% * 0.1880% (0.05 1.0 10.00 0.02 0.02) = 0.000% HB3 PRO 52 - HB VAL 125 22.17 +/-10.50 0.674% * 0.0268% (0.06 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 78 - HB VAL 105 27.44 +/- 3.41 0.061% * 0.2568% (0.62 1.0 1.00 0.02 0.02) = 0.000% HG12 ILE 101 - HB2 MET 118 22.31 +/- 4.51 0.172% * 0.0876% (0.21 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 78 - HB VAL 125 34.69 +/-13.07 0.508% * 0.0261% (0.06 1.0 1.00 0.02 0.02) = 0.000% HG LEU 23 - HB2 MET 118 21.68 +/- 4.84 0.169% * 0.0760% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB ILE 68 - HB2 MET 118 26.24 +/- 5.60 0.118% * 0.0935% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 32 - HB VAL 105 23.45 +/- 4.53 0.115% * 0.0884% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 32 - HB2 LYS+ 110 21.10 +/- 6.45 0.358% * 0.0274% (0.07 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 78 - HB2 MET 118 31.72 +/- 8.42 0.061% * 0.1296% (0.31 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 78 - HB2 LYS+ 110 28.04 +/- 7.07 0.096% * 0.0795% (0.19 1.0 1.00 0.02 0.02) = 0.000% HG LEU 23 - HB VAL 125 24.21 +/- 8.39 0.399% * 0.0153% (0.04 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 32 - HB VAL 125 27.10 +/-10.25 0.161% * 0.0233% (0.06 1.0 1.00 0.02 0.02) = 0.000% HG12 ILE 101 - HB VAL 125 25.12 +/- 7.67 0.200% * 0.0176% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB ILE 68 - HB VAL 125 29.10 +/- 9.16 0.100% * 0.0188% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 32 - HB VAL 125 27.67 +/- 9.94 0.154% * 0.0090% (0.02 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 2020 (1.53, 2.03, 32.90 ppm): 24 chemical-shift based assignments, quality = 0.241, support = 0.319, residual support = 0.339: HB3 LEU 90 - HB3 LYS+ 110 24.57 +/- 9.56 8.067% * 60.0945% (0.23 0.42 0.43) = 74.787% kept QG2 THR 24 - HB3 LYS+ 110 11.31 +/- 5.24 13.882% * 5.1467% (0.41 0.02 0.02) = 11.023% kept HD3 LYS+ 108 - HB3 LYS+ 110 9.27 +/- 1.41 9.554% * 2.0104% (0.16 0.02 0.39) = 2.963% kept HG13 ILE 29 - HB3 LYS+ 110 15.74 +/- 4.01 3.182% * 3.9158% (0.31 0.02 0.02) = 1.922% kept HG12 ILE 29 - HB3 LYS+ 110 15.59 +/- 4.21 4.833% * 2.2718% (0.18 0.02 0.02) = 1.694% kept QG2 THR 24 - HB3 MET 118 18.21 +/- 5.18 2.755% * 3.1617% (0.25 0.02 0.02) = 1.344% kept HD3 LYS+ 108 - HB3 MET 118 19.32 +/- 4.79 3.709% * 1.2350% (0.10 0.02 0.02) = 0.707% kept HB2 LYS+ 72 - HB3 GLU- 75 7.20 +/- 2.03 20.212% * 0.2261% (0.02 0.02 0.02) = 0.705% kept HG3 LYS+ 72 - HB3 LYS+ 110 24.47 +/- 7.14 1.104% * 3.9158% (0.31 0.02 0.02) = 0.667% kept HG13 ILE 29 - HB3 MET 118 20.84 +/- 5.37 1.766% * 2.4055% (0.19 0.02 0.02) = 0.655% kept HB3 LEU 90 - HB3 MET 118 26.28 +/-10.50 2.107% * 1.7584% (0.14 0.02 0.02) = 0.572% kept HG3 LYS+ 72 - HB3 GLU- 75 8.43 +/- 1.89 11.639% * 0.3093% (0.02 0.02 0.02) = 0.555% kept HB2 LYS+ 72 - HB3 LYS+ 110 24.31 +/- 7.16 1.092% * 2.8625% (0.23 0.02 0.02) = 0.482% kept QB ALA 42 - HB3 LYS+ 110 19.84 +/- 4.73 1.110% * 2.2718% (0.18 0.02 0.02) = 0.389% kept QB ALA 42 - HB3 MET 118 20.98 +/- 5.70 1.658% * 1.3956% (0.11 0.02 0.02) = 0.357% kept HG12 ILE 29 - HB3 MET 118 21.01 +/- 5.09 1.517% * 1.3956% (0.11 0.02 0.02) = 0.327% kept HG3 LYS+ 72 - HB3 MET 118 30.43 +/- 6.82 0.839% * 2.4055% (0.19 0.02 0.02) = 0.311% kept HB2 LYS+ 72 - HB3 MET 118 30.15 +/- 6.23 0.720% * 1.7584% (0.14 0.02 0.02) = 0.195% kept QB ALA 42 - HB3 GLU- 75 10.70 +/- 0.84 5.691% * 0.1794% (0.01 0.02 0.02) = 0.158% kept QG2 THR 24 - HB3 GLU- 75 19.10 +/- 1.41 0.920% * 0.4065% (0.03 0.02 0.02) = 0.058% HG13 ILE 29 - HB3 GLU- 75 18.08 +/- 1.77 1.184% * 0.3093% (0.02 0.02 0.02) = 0.057% HB3 LEU 90 - HB3 GLU- 75 23.00 +/- 3.80 0.840% * 0.2261% (0.02 0.02 0.02) = 0.029% HG12 ILE 29 - HB3 GLU- 75 18.73 +/- 1.53 1.046% * 0.1794% (0.01 0.02 0.02) = 0.029% HD3 LYS+ 108 - HB3 GLU- 75 25.45 +/- 4.89 0.573% * 0.1588% (0.01 0.02 0.02) = 0.014% Distance limit 3.65 A violated in 12 structures by 1.88 A, kept. Not enough total support, support cutoff is 0.54 Peak unassigned. Peak 2021 (1.45, 1.78, 32.89 ppm): 39 chemical-shift based assignments, quality = 0.18, support = 2.97, residual support = 6.62: HG3 LYS+ 60 - HB3 LYS+ 63 4.68 +/- 2.18 26.730% * 56.5162% (0.18 3.20 7.29) = 90.638% kept HG3 LYS+ 113 - HB3 LYS+ 63 18.72 +/- 9.04 6.514% * 10.3341% (0.12 0.86 0.02) = 4.039% kept HG2 PRO 59 - HB3 LYS+ 63 7.91 +/- 1.41 3.548% * 13.7220% (0.18 0.78 0.02) = 2.921% kept HD3 LYS+ 113 - HB3 LYS+ 108 13.52 +/- 3.84 2.475% * 7.1576% (0.10 0.78 0.46) = 1.063% kept HG3 LYS+ 113 - HB3 LYS+ 108 13.06 +/- 3.66 1.991% * 5.5018% (0.12 0.48 0.46) = 0.657% kept HG13 ILE 48 - HB3 LYS+ 63 7.88 +/- 1.53 7.757% * 0.2862% (0.15 0.02 0.02) = 0.133% kept HG3 LYS+ 55 - HB2 LYS+ 117 17.84 +/- 8.01 1.528% * 0.7407% (0.07 0.11 0.02) = 0.068% HD3 LYS+ 44 - HB3 LYS+ 63 9.18 +/- 2.83 11.777% * 0.0877% (0.05 0.02 0.02) = 0.062% HG3 PRO 52 - HB2 LYS+ 117 17.77 +/- 8.39 7.260% * 0.1253% (0.07 0.02 0.02) = 0.055% HG2 PRO 59 - HB3 LYS+ 108 15.16 +/- 5.45 2.669% * 0.3392% (0.18 0.02 0.02) = 0.054% HD3 LYS+ 113 - HB3 LYS+ 63 18.62 +/- 9.07 4.135% * 0.1918% (0.10 0.02 0.02) = 0.048% HG3 ARG+ 22 - HB3 LYS+ 108 12.12 +/- 5.15 2.919% * 0.1990% (0.10 0.02 0.02) = 0.035% HG3 PRO 52 - HB3 LYS+ 108 14.41 +/- 4.84 2.168% * 0.1841% (0.10 0.02 0.02) = 0.024% HG3 LYS+ 60 - HB3 LYS+ 108 18.01 +/- 5.59 1.127% * 0.3392% (0.18 0.02 0.02) = 0.023% HG LEU 90 - HB3 LYS+ 108 24.18 +/- 8.56 1.077% * 0.3159% (0.16 0.02 0.02) = 0.020% HG3 LYS+ 55 - HB3 LYS+ 63 13.85 +/- 4.45 1.530% * 0.2073% (0.11 0.02 0.02) = 0.019% HG3 LYS+ 60 - HB2 LYS+ 117 19.02 +/- 7.80 1.000% * 0.2309% (0.12 0.02 0.02) = 0.014% HG2 PRO 59 - HB2 LYS+ 117 17.67 +/- 7.25 0.911% * 0.2309% (0.12 0.02 0.02) = 0.013% HG13 ILE 48 - HB3 LYS+ 108 17.69 +/- 4.95 0.754% * 0.2746% (0.14 0.02 0.02) = 0.012% HG3 LYS+ 113 - HB2 LYS+ 117 11.84 +/- 1.95 1.254% * 0.1562% (0.08 0.02 0.02) = 0.012% HG3 ARG+ 22 - HB2 LYS+ 117 20.58 +/- 6.18 1.296% * 0.1355% (0.07 0.02 0.02) = 0.011% HG13 ILE 48 - HB2 LYS+ 117 18.91 +/- 7.13 0.793% * 0.1870% (0.10 0.02 0.02) = 0.009% HD3 LYS+ 113 - HB2 LYS+ 117 12.09 +/- 1.91 1.154% * 0.1253% (0.07 0.02 0.02) = 0.009% QG2 THR 38 - HB2 LYS+ 117 18.03 +/- 7.08 1.482% * 0.0966% (0.05 0.02 0.02) = 0.009% HG3 LYS+ 55 - HB3 LYS+ 108 15.38 +/- 4.42 0.681% * 0.1990% (0.10 0.02 0.02) = 0.008% QB ALA 91 - HB3 LYS+ 108 20.60 +/- 7.06 1.107% * 0.1167% (0.06 0.02 0.02) = 0.008% HB3 LEU 67 - HB3 LYS+ 63 13.15 +/- 1.20 0.671% * 0.1620% (0.08 0.02 0.02) = 0.007% QG2 THR 38 - HB3 LYS+ 108 18.57 +/- 4.87 0.609% * 0.1419% (0.07 0.02 0.02) = 0.005% QG2 THR 38 - HB3 LYS+ 63 13.90 +/- 1.52 0.543% * 0.1479% (0.08 0.02 0.02) = 0.005% HG LEU 90 - HB2 LYS+ 117 25.61 +/- 9.04 0.297% * 0.2151% (0.11 0.02 0.02) = 0.004% HG3 PRO 52 - HB3 LYS+ 63 16.59 +/- 2.56 0.317% * 0.1918% (0.10 0.02 0.02) = 0.004% HG3 ARG+ 22 - HB3 LYS+ 63 17.95 +/- 2.22 0.280% * 0.2073% (0.11 0.02 0.02) = 0.003% HB3 LEU 67 - HB3 LYS+ 108 18.83 +/- 4.56 0.320% * 0.1555% (0.08 0.02 0.02) = 0.003% QB ALA 91 - HB2 LYS+ 117 21.82 +/- 8.22 0.512% * 0.0795% (0.04 0.02 0.02) = 0.002% HB3 LEU 67 - HB2 LYS+ 117 22.25 +/- 6.23 0.258% * 0.1059% (0.06 0.02 0.02) = 0.002% HG LEU 90 - HB3 LYS+ 63 28.47 +/- 3.73 0.066% * 0.3292% (0.17 0.02 0.02) = 0.001% HD3 LYS+ 44 - HB3 LYS+ 108 21.34 +/- 3.84 0.179% * 0.0842% (0.04 0.02 0.02) = 0.001% QB ALA 91 - HB3 LYS+ 63 24.23 +/- 3.07 0.109% * 0.1216% (0.06 0.02 0.02) = 0.001% HD3 LYS+ 44 - HB2 LYS+ 117 22.47 +/- 5.15 0.200% * 0.0573% (0.03 0.02 0.02) = 0.001% Reference assignment not found: HG2 PRO 59 - HB2 PRO 59 Distance limit 2.53 A violated in 4 structures by 1.21 A, kept. Peak 2022 (1.43, 2.03, 32.92 ppm): 39 chemical-shift based assignments, quality = 0.93, support = 0.471, residual support = 0.175: HG3 LYS+ 113 - HB3 LYS+ 110 10.13 +/- 1.92 6.966% * 32.2663% (0.98 0.49 0.02) = 47.529% kept HG LEU 90 - HB3 LYS+ 110 24.78 +/- 9.91 4.792% * 37.1668% (0.95 0.58 0.43) = 37.660% kept QB ALA 91 - HB3 LYS+ 110 21.68 +/- 7.39 1.583% * 16.8180% (0.79 0.32 0.02) = 5.631% kept HG3 ARG+ 22 - HB3 LYS+ 110 14.92 +/- 5.65 7.052% * 1.2828% (0.95 0.02 0.02) = 1.913% kept HD3 LYS+ 113 - HB3 LYS+ 110 10.55 +/- 1.88 6.006% * 1.2574% (0.93 0.02 0.02) = 1.597% kept HG3 LYS+ 55 - HB3 LYS+ 110 15.14 +/- 5.06 5.291% * 1.2828% (0.95 0.02 0.02) = 1.435% kept HG2 PRO 59 - HB3 LYS+ 110 15.50 +/- 5.95 4.971% * 0.5465% (0.41 0.02 0.02) = 0.574% kept HG3 LYS+ 55 - HB3 MET 118 19.79 +/- 7.57 4.688% * 0.5524% (0.41 0.02 0.02) = 0.548% kept HG3 LYS+ 113 - HB3 MET 118 13.24 +/- 1.83 2.984% * 0.5673% (0.42 0.02 0.02) = 0.358% kept HG3 LYS+ 60 - HB3 LYS+ 110 18.07 +/- 5.97 2.938% * 0.5465% (0.41 0.02 0.02) = 0.340% kept HD3 LYS+ 113 - HB3 MET 118 13.40 +/- 2.37 2.919% * 0.5414% (0.40 0.02 0.02) = 0.334% kept QG2 THR 38 - HB3 MET 118 19.96 +/- 6.34 2.643% * 0.4965% (0.37 0.02 0.02) = 0.277% kept QG2 THR 38 - HB3 LYS+ 110 18.82 +/- 5.19 1.014% * 1.1530% (0.86 0.02 0.02) = 0.247% kept QB ALA 91 - HB3 MET 118 22.29 +/- 9.30 2.036% * 0.4583% (0.34 0.02 0.02) = 0.197% kept HD3 LYS+ 44 - HB3 LYS+ 110 21.79 +/- 5.31 0.909% * 0.9130% (0.68 0.02 0.02) = 0.176% kept HG3 ARG+ 22 - HB3 MET 118 23.06 +/- 5.43 1.324% * 0.5524% (0.41 0.02 0.02) = 0.155% kept HD3 LYS+ 44 - HB3 GLU- 75 10.34 +/- 2.52 7.929% * 0.0700% (0.05 0.02 0.02) = 0.117% kept HG LEU 90 - HB3 MET 118 26.23 +/-10.05 0.999% * 0.5524% (0.41 0.02 0.02) = 0.117% kept HG13 ILE 48 - HB3 LYS+ 110 18.21 +/- 4.65 1.640% * 0.3314% (0.25 0.02 0.02) = 0.115% kept HG3 LYS+ 60 - HB3 MET 118 22.06 +/- 7.50 1.817% * 0.2353% (0.17 0.02 0.02) = 0.090% HG2 PRO 59 - HB3 MET 118 20.70 +/- 6.71 1.806% * 0.2353% (0.17 0.02 0.02) = 0.090% QG2 THR 38 - HB3 GLU- 75 10.96 +/- 1.23 4.665% * 0.0885% (0.07 0.02 0.02) = 0.087% HG LEU 67 - HB3 LYS+ 110 19.51 +/- 5.34 1.534% * 0.2051% (0.15 0.02 0.02) = 0.067% QB ALA 37 - HB3 MET 118 23.12 +/- 7.84 1.967% * 0.1591% (0.12 0.02 0.02) = 0.066% HD3 LYS+ 44 - HB3 MET 118 25.47 +/- 4.00 0.491% * 0.3932% (0.29 0.02 0.02) = 0.041% QB ALA 37 - HB3 LYS+ 110 23.62 +/- 5.89 0.479% * 0.3696% (0.27 0.02 0.02) = 0.037% HG13 ILE 48 - HB3 MET 118 21.74 +/- 5.67 1.214% * 0.1427% (0.11 0.02 0.02) = 0.037% HG3 ARG+ 22 - HB3 GLU- 75 16.95 +/- 2.17 1.558% * 0.0984% (0.07 0.02 0.02) = 0.032% HG LEU 67 - HB3 GLU- 75 9.46 +/- 1.61 6.755% * 0.0157% (0.01 0.02 0.21) = 0.022% QB ALA 91 - HB3 GLU- 75 19.10 +/- 2.46 1.096% * 0.0817% (0.06 0.02 0.02) = 0.019% HG LEU 90 - HB3 GLU- 75 23.31 +/- 4.46 0.746% * 0.0984% (0.07 0.02 0.02) = 0.016% HG LEU 67 - HB3 MET 118 24.57 +/- 5.07 0.716% * 0.0883% (0.07 0.02 0.02) = 0.013% QB ALA 37 - HB3 GLU- 75 14.17 +/- 1.09 2.223% * 0.0284% (0.02 0.02 0.02) = 0.013% HG3 LYS+ 55 - HB3 GLU- 75 23.41 +/- 3.77 0.523% * 0.0984% (0.07 0.02 0.02) = 0.011% HG2 PRO 59 - HB3 GLU- 75 19.16 +/- 3.75 0.935% * 0.0419% (0.03 0.02 0.02) = 0.008% HG3 LYS+ 113 - HB3 GLU- 75 26.73 +/- 6.47 0.379% * 0.1011% (0.08 0.02 0.02) = 0.008% HD3 LYS+ 113 - HB3 GLU- 75 26.91 +/- 6.57 0.377% * 0.0965% (0.07 0.02 0.02) = 0.008% HG3 LYS+ 60 - HB3 GLU- 75 19.77 +/- 3.20 0.819% * 0.0419% (0.03 0.02 0.02) = 0.007% HG13 ILE 48 - HB3 GLU- 75 17.08 +/- 2.51 1.216% * 0.0254% (0.02 0.02 0.02) = 0.007% Distance limit 3.72 A violated in 14 structures by 2.71 A, kept. Not enough total support, support cutoff is 0.54 Peak unassigned. Peak 2023 (1.25, 2.11, 32.95 ppm): 15 chemical-shift based assignments, quality = 0.205, support = 0.02, residual support = 0.02: HG2 LYS+ 32 - HB VAL 87 13.40 +/- 4.73 17.059% * 12.1462% (0.28 0.02 0.02) = 26.754% kept HG12 ILE 100 - HB VAL 105 13.69 +/- 2.41 13.294% * 8.6146% (0.20 0.02 0.02) = 14.787% kept HG12 ILE 100 - HB2 LYS+ 110 16.66 +/- 6.75 14.155% * 7.2326% (0.16 0.02 0.02) = 13.219% kept HG2 LYS+ 32 - HB2 LYS+ 110 19.93 +/- 6.27 12.084% * 6.5444% (0.15 0.02 0.02) = 10.212% kept HG2 LYS+ 32 - HB2 MET 118 23.40 +/- 8.17 8.220% * 9.0214% (0.21 0.02 0.02) = 9.576% kept HG2 LYS+ 32 - HB VAL 105 22.36 +/- 4.61 4.990% * 7.7948% (0.18 0.02 0.02) = 5.022% kept HG12 ILE 100 - HB VAL 87 23.66 +/- 2.09 2.803% * 13.4236% (0.31 0.02 0.02) = 4.859% kept HB3 LEU 74 - HB VAL 87 20.35 +/- 1.76 4.268% * 6.8919% (0.16 0.02 0.02) = 3.798% kept HG12 ILE 100 - HB2 MET 118 23.33 +/- 5.48 2.908% * 9.9702% (0.23 0.02 0.02) = 3.744% kept HB3 LEU 74 - HB VAL 105 20.97 +/- 2.57 4.749% * 4.4229% (0.10 0.02 0.02) = 2.712% kept HB3 LEU 74 - HB2 LYS+ 110 21.90 +/- 5.91 3.938% * 3.7134% (0.08 0.02 0.02) = 1.888% kept HB3 LEU 74 - HB2 MET 118 27.12 +/- 5.58 2.051% * 5.1189% (0.12 0.02 0.02) = 1.356% kept HG2 LYS+ 32 - HB VAL 125 26.61 +/- 9.98 4.295% * 1.9102% (0.04 0.02 0.02) = 1.059% kept HG12 ILE 100 - HB VAL 125 27.72 +/- 8.06 2.171% * 2.1111% (0.05 0.02 0.02) = 0.592% kept HB3 LEU 74 - HB VAL 125 30.73 +/- 9.58 3.014% * 1.0839% (0.02 0.02 0.02) = 0.422% kept Distance limit 3.86 A violated in 18 structures by 5.05 A, eliminated. Peak unassigned. Peak 2026 (0.84, 1.97, 32.87 ppm): 54 chemical-shift based assignments, quality = 0.581, support = 1.76, residual support = 11.2: * O QG2 VAL 13 - HB VAL 13 2.12 +/- 0.02 32.565% * 67.4419% (0.62 10.0 1.00 2.05 11.25) = 68.426% kept O QG1 VAL 13 - HB VAL 13 2.12 +/- 0.01 32.447% * 31.1929% (0.50 10.0 1.00 1.13 11.25) = 31.533% kept T QG1 VAL 94 - HB2 LYS+ 108 15.79 +/- 6.72 4.305% * 0.0955% (0.09 1.0 10.00 0.02 0.02) = 0.013% HG2 LYS+ 117 - HB3 LYS+ 55 18.22 +/- 8.20 6.210% * 0.0486% (0.44 1.0 1.00 0.02 0.02) = 0.009% QD1 ILE 29 - HB3 LYS+ 55 5.97 +/- 1.63 2.913% * 0.0403% (0.37 1.0 1.00 0.02 0.02) = 0.004% HG2 LYS+ 117 - HB3 MET 118 5.77 +/- 1.30 3.391% * 0.0196% (0.18 1.0 1.00 0.02 1.59) = 0.002% HG2 LYS+ 117 - HB2 PRO 35 24.59 +/-11.22 0.881% * 0.0696% (0.64 1.0 1.00 0.02 0.02) = 0.002% HG2 LYS+ 117 - HB2 LYS+ 108 17.78 +/- 5.70 2.297% * 0.0175% (0.16 1.0 1.00 0.02 0.02) = 0.001% QD1 ILE 29 - HB VAL 13 11.25 +/- 3.34 0.606% * 0.0551% (0.50 1.0 1.00 0.02 0.02) = 0.001% QG2 VAL 13 - HB3 LYS+ 55 13.26 +/- 3.79 0.664% * 0.0494% (0.45 1.0 1.00 0.02 0.02) = 0.001% QD2 LEU 17 - HB3 LYS+ 55 9.57 +/- 3.15 1.457% * 0.0156% (0.14 1.0 1.00 0.02 0.02) = 0.001% QG2 ILE 100 - HB3 LYS+ 55 10.07 +/- 3.53 1.521% * 0.0140% (0.13 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 13 - HB3 LYS+ 55 14.10 +/- 4.16 0.451% * 0.0403% (0.37 1.0 1.00 0.02 0.02) = 0.001% T QG1 VAL 94 - HB3 MET 118 19.80 +/- 7.42 0.162% * 0.1068% (0.10 1.0 10.00 0.02 0.02) = 0.001% QD2 LEU 17 - HB2 PRO 35 10.51 +/- 1.52 0.599% * 0.0223% (0.20 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 90 - HB2 PRO 35 12.77 +/- 3.96 0.526% * 0.0223% (0.20 1.0 1.00 0.02 0.02) = 0.000% QD1 ILE 29 - HB2 LYS+ 108 11.71 +/- 4.23 0.784% * 0.0145% (0.13 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 94 - HB VAL 13 11.76 +/- 2.21 0.298% * 0.0362% (0.33 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 13 - HB2 PRO 35 15.68 +/- 3.08 0.129% * 0.0707% (0.65 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 13 - HB2 LYS+ 108 16.88 +/- 6.32 0.503% * 0.0178% (0.16 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 94 - HB2 PRO 35 11.51 +/- 0.90 0.216% * 0.0379% (0.35 1.0 1.00 0.02 0.02) = 0.000% QD1 ILE 29 - HB2 PRO 35 13.74 +/- 0.91 0.126% * 0.0578% (0.53 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 13 - HB2 LYS+ 108 17.61 +/- 6.11 0.481% * 0.0145% (0.13 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 90 - HB VAL 13 12.67 +/- 3.81 0.435% * 0.0153% (0.14 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 17 - HB VAL 13 11.72 +/- 2.16 0.313% * 0.0212% (0.19 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 90 - HB VAL 13 12.95 +/- 3.49 0.284% * 0.0212% (0.19 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 90 - HB2 LYS+ 108 20.23 +/- 7.42 1.005% * 0.0056% (0.05 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 117 - HB VAL 13 24.01 +/- 8.64 0.085% * 0.0664% (0.61 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 13 - HB2 PRO 35 16.50 +/- 3.11 0.096% * 0.0578% (0.53 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 90 - HB2 PRO 35 12.67 +/- 3.65 0.310% * 0.0161% (0.15 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 17 - HB2 LYS+ 108 13.82 +/- 4.66 0.883% * 0.0056% (0.05 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 94 - HB3 LYS+ 55 13.97 +/- 1.98 0.140% * 0.0265% (0.24 1.0 1.00 0.02 0.02) = 0.000% T QD1 ILE 29 - HB2 GLU- 75 16.32 +/- 1.14 0.076% * 0.0461% (0.04 1.0 10.00 0.02 0.02) = 0.000% QG2 ILE 100 - HB2 LYS+ 108 12.62 +/- 3.15 0.570% * 0.0050% (0.05 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 13 - HB3 MET 118 20.10 +/- 6.88 0.115% * 0.0199% (0.18 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 13 - HB3 MET 118 20.62 +/- 7.07 0.139% * 0.0163% (0.15 1.0 1.00 0.02 0.02) = 0.000% QD1 ILE 29 - HB3 MET 118 17.01 +/- 4.58 0.136% * 0.0163% (0.15 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 17 - HB3 MET 118 17.28 +/- 5.23 0.290% * 0.0063% (0.06 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 90 - HB2 LYS+ 108 20.18 +/- 7.19 0.306% * 0.0040% (0.04 1.0 1.00 0.02 0.02) = 0.000% T QG1 VAL 13 - HB2 GLU- 75 24.67 +/- 2.61 0.023% * 0.0461% (0.04 1.0 10.00 0.02 0.02) = 0.000% QD1 LEU 90 - HB3 LYS+ 55 18.73 +/- 3.58 0.065% * 0.0156% (0.14 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 100 - HB VAL 13 20.08 +/- 3.13 0.050% * 0.0191% (0.18 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 100 - HB2 PRO 35 19.28 +/- 1.63 0.047% * 0.0201% (0.18 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 90 - HB3 MET 118 22.27 +/- 8.31 0.135% * 0.0063% (0.06 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 90 - HB3 LYS+ 55 18.82 +/- 3.43 0.069% * 0.0112% (0.10 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 90 - HB3 MET 118 22.13 +/- 8.51 0.162% * 0.0045% (0.04 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 100 - HB3 MET 118 18.91 +/- 4.46 0.092% * 0.0056% (0.05 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 94 - HB2 GLU- 75 14.64 +/- 2.02 0.154% * 0.0030% (0.03 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 100 - HB2 GLU- 75 13.20 +/- 2.14 0.178% * 0.0016% (0.01 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 17 - HB2 GLU- 75 14.18 +/- 1.52 0.130% * 0.0018% (0.02 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 117 - HB2 GLU- 75 27.98 +/- 7.28 0.034% * 0.0056% (0.05 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 13 - HB2 GLU- 75 23.52 +/- 2.83 0.028% * 0.0056% (0.05 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 90 - HB2 GLU- 75 19.87 +/- 3.73 0.058% * 0.0018% (0.02 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 90 - HB2 GLU- 75 19.83 +/- 3.58 0.059% * 0.0013% (0.01 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 2028 (7.81, 2.13, 32.54 ppm): 10 chemical-shift based assignments, quality = 0.0659, support = 3.92, residual support = 31.0: * O HN VAL 87 - HB VAL 87 3.38 +/- 0.43 83.120% * 98.1315% (0.07 10.0 3.92 31.04) = 99.954% kept HN ALA 93 - HB VAL 87 8.61 +/- 2.44 12.669% * 0.2345% (0.16 1.0 0.02 0.02) = 0.036% HN THR 46 - HB3 GLU- 75 14.27 +/- 1.49 1.179% * 0.1333% (0.09 1.0 0.02 0.02) = 0.002% HN ALA 93 - HB3 GLU- 75 20.79 +/- 2.43 0.443% * 0.3504% (0.24 1.0 0.02 0.02) = 0.002% HN LYS+ 63 - HB3 GLU- 75 17.22 +/- 1.58 0.710% * 0.1606% (0.11 1.0 0.02 0.02) = 0.001% HN LYS+ 55 - HB VAL 87 22.70 +/- 3.39 0.415% * 0.2592% (0.17 1.0 0.02 0.02) = 0.001% HN LYS+ 55 - HB3 GLU- 75 24.31 +/- 2.74 0.245% * 0.3873% (0.26 1.0 0.02 0.02) = 0.001% HN VAL 87 - HB3 GLU- 75 20.94 +/- 1.91 0.395% * 0.1466% (0.10 1.0 0.02 0.02) = 0.001% HN THR 46 - HB VAL 87 20.01 +/- 2.73 0.624% * 0.0892% (0.06 1.0 0.02 0.02) = 0.001% HN LYS+ 63 - HB VAL 87 27.31 +/- 2.96 0.201% * 0.1075% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.03 A, kept. Peak 2029 (7.82, 1.78, 32.67 ppm): 8 chemical-shift based assignments, quality = 0.417, support = 4.99, residual support = 31.0: O HN LYS+ 63 - HB3 LYS+ 63 2.73 +/- 0.30 86.295% * 98.1810% (0.42 10.0 5.00 31.06) = 99.848% kept HN LYS+ 55 - HB2 LYS+ 117 17.15 +/- 8.71 8.364% * 1.5120% (0.26 1.0 0.49 0.02) = 0.149% kept HN LYS+ 55 - HB3 LYS+ 63 14.51 +/- 3.29 1.688% * 0.1152% (0.49 1.0 0.02 0.02) = 0.002% HN LYS+ 63 - HB2 LYS+ 117 20.53 +/- 7.27 0.631% * 0.0530% (0.23 1.0 0.02 0.02) = 0.000% HN ALA 93 - HB2 LYS+ 117 25.28 +/- 9.59 0.738% * 0.0393% (0.17 1.0 0.02 0.02) = 0.000% HN VAL 87 - HB2 LYS+ 117 24.21 +/-11.28 2.070% * 0.0094% (0.04 1.0 0.02 0.02) = 0.000% HN ALA 93 - HB3 LYS+ 63 27.31 +/- 2.76 0.113% * 0.0727% (0.31 1.0 0.02 0.02) = 0.000% HN VAL 87 - HB3 LYS+ 63 28.05 +/- 2.60 0.101% * 0.0174% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 2030 (7.84, 1.79, 32.50 ppm): 3 chemical-shift based assignments, quality = 0.737, support = 5.0, residual support = 31.1: * O HN LYS+ 63 - HB3 LYS+ 63 2.73 +/- 0.30 97.746% * 99.9554% (0.74 10.0 5.00 31.06) = 99.999% kept HN LYS+ 55 - HB3 LYS+ 63 14.51 +/- 3.29 1.903% * 0.0237% (0.17 1.0 0.02 0.02) = 0.000% HN THR 38 - HB3 LYS+ 63 20.22 +/- 2.11 0.351% * 0.0210% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.02 A, kept. Peak 2031 (4.16, 2.13, 32.58 ppm): 27 chemical-shift based assignments, quality = 0.197, support = 2.29, residual support = 30.7: * O T HA VAL 87 - HB VAL 87 2.50 +/- 0.15 70.948% * 75.6835% (0.20 10.0 10.00 2.31 31.04) = 98.705% kept T HA VAL 73 - HB3 GLU- 75 7.22 +/- 0.76 3.238% * 14.7117% (0.14 1.0 10.00 0.57 0.15) = 0.876% kept HB2 SER 88 - HB VAL 87 5.92 +/- 0.96 7.239% * 2.7027% (0.10 1.0 1.00 1.39 19.20) = 0.360% kept T HA VAL 105 - HB VAL 87 25.31 +/- 7.58 1.122% * 0.9452% (0.25 1.0 10.00 0.02 0.02) = 0.019% T HA VAL 87 - HB2 MET 118 25.74 +/-12.42 10.026% * 0.0865% (0.02 1.0 10.00 0.02 0.02) = 0.016% T HA VAL 65 - HB3 GLU- 75 14.70 +/- 2.17 0.835% * 0.4471% (0.12 1.0 10.00 0.02 0.02) = 0.007% T HB3 SER 49 - HB VAL 87 20.12 +/- 3.97 0.250% * 0.9221% (0.24 1.0 10.00 0.02 0.02) = 0.004% T HB3 SER 49 - HB3 GLU- 75 19.77 +/- 1.88 0.162% * 0.8961% (0.23 1.0 10.00 0.02 0.02) = 0.003% T HB3 SER 49 - HB2 MET 118 21.82 +/- 7.96 1.217% * 0.1054% (0.03 1.0 10.00 0.02 0.02) = 0.002% T HA VAL 87 - HB3 GLU- 75 21.87 +/- 2.11 0.119% * 0.7355% (0.19 1.0 10.00 0.02 0.02) = 0.002% T HA VAL 105 - HB3 GLU- 75 24.92 +/- 2.49 0.079% * 0.9185% (0.24 1.0 10.00 0.02 0.02) = 0.001% T HA VAL 73 - HB VAL 87 22.21 +/- 1.73 0.110% * 0.5351% (0.14 1.0 10.00 0.02 0.02) = 0.001% T HA LYS+ 110 - HB VAL 87 24.39 +/- 7.93 0.354% * 0.1655% (0.04 1.0 10.00 0.02 0.02) = 0.001% T HA VAL 65 - HB VAL 87 23.86 +/- 3.07 0.107% * 0.4601% (0.12 1.0 10.00 0.02 0.02) = 0.001% HB THR 106 - HB VAL 87 24.98 +/- 7.99 0.349% * 0.0945% (0.25 1.0 1.00 0.02 0.02) = 0.001% T HA VAL 105 - HB2 MET 118 21.28 +/- 4.98 0.237% * 0.1081% (0.03 1.0 10.00 0.02 0.02) = 0.000% HA2 GLY 71 - HB3 GLU- 75 11.00 +/- 1.97 1.224% * 0.0204% (0.05 1.0 1.00 0.02 0.02) = 0.000% T HA LYS+ 110 - HB3 GLU- 75 26.34 +/- 5.79 0.099% * 0.1609% (0.04 1.0 10.00 0.02 0.02) = 0.000% T HA LYS+ 110 - HB2 MET 118 17.13 +/- 4.02 0.477% * 0.0189% (0.00 1.0 10.00 0.02 0.02) = 0.000% HB THR 106 - HB3 GLU- 75 25.36 +/- 4.34 0.088% * 0.0919% (0.24 1.0 1.00 0.02 0.02) = 0.000% T HA VAL 65 - HB2 MET 118 23.42 +/- 5.09 0.137% * 0.0526% (0.01 1.0 10.00 0.02 0.02) = 0.000% T HA VAL 73 - HB2 MET 118 27.97 +/- 4.80 0.077% * 0.0612% (0.02 1.0 10.00 0.02 0.02) = 0.000% HB2 SER 88 - HB3 GLU- 75 23.94 +/- 3.24 0.112% * 0.0378% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 88 - HB2 MET 118 26.65 +/-11.75 0.829% * 0.0044% (0.01 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 71 - HB VAL 87 21.65 +/- 3.28 0.133% * 0.0210% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB THR 106 - HB2 MET 118 20.97 +/- 5.75 0.258% * 0.0108% (0.03 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 71 - HB2 MET 118 29.47 +/- 6.97 0.175% * 0.0024% (0.01 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 2032 (4.09, 1.79, 32.47 ppm): 6 chemical-shift based assignments, quality = 0.703, support = 3.76, residual support = 31.1: * O T HA LYS+ 63 - HB3 LYS+ 63 2.97 +/- 0.16 94.099% * 99.6208% (0.70 10.0 10.00 3.76 31.06) = 99.996% kept HB3 SER 49 - HB3 LYS+ 63 13.65 +/- 1.69 1.630% * 0.0871% (0.61 1.0 1.00 0.02 0.02) = 0.002% HA THR 46 - HB3 LYS+ 63 12.71 +/- 1.58 1.755% * 0.0511% (0.36 1.0 1.00 0.02 0.02) = 0.001% HA THR 24 - HB3 LYS+ 63 18.45 +/- 2.25 0.473% * 0.1241% (0.88 1.0 1.00 0.02 0.02) = 0.001% HB2 SER 49 - HB3 LYS+ 63 12.87 +/- 1.87 1.764% * 0.0218% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA ALA 70 - HB3 LYS+ 63 21.08 +/- 1.29 0.279% * 0.0951% (0.67 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 2033 (3.62, 1.89, 32.34 ppm): 2 chemical-shift based assignments, quality = 0.641, support = 4.17, residual support = 46.8: * O HD2 PRO 112 - HB2 PRO 112 3.97 +/- 0.11 84.880% * 99.9819% (0.64 10.0 4.17 46.76) = 99.997% kept HD2 PRO 112 - HB2 PRO 104 11.31 +/- 4.40 15.120% * 0.0181% (0.12 1.0 0.02 0.02) = 0.003% Distance limit 3.96 A violated in 0 structures by 0.05 A, kept. Peak 2034 (2.52, 2.11, 32.58 ppm): 16 chemical-shift based assignments, quality = 0.0506, support = 0.258, residual support = 0.245: T HG2 PRO 112 - HB2 LYS+ 110 7.00 +/- 1.98 25.993% * 56.9143% (0.04 10.00 0.28 0.26) = 91.907% kept T HG2 PRO 112 - HB2 MET 118 15.04 +/- 3.96 5.101% * 4.5622% (0.05 10.00 0.02 0.02) = 1.446% kept HB2 ASP- 36 - HB VAL 87 17.20 +/- 4.07 6.785% * 3.1564% (0.33 1.00 0.02 0.02) = 1.330% kept HB2 ASP- 115 - HB2 MET 118 7.09 +/- 1.39 23.289% * 0.8752% (0.09 1.00 0.02 0.02) = 1.266% kept HB2 ASP- 115 - HB VAL 87 25.25 +/-11.28 8.716% * 1.9316% (0.20 1.00 0.02 0.02) = 1.046% kept T HG2 PRO 112 - HB VAL 87 23.31 +/- 7.25 0.961% * 10.0682% (0.10 10.00 0.02 0.02) = 0.601% kept HB3 PRO 59 - HB2 LYS+ 110 15.96 +/- 6.04 8.446% * 0.8341% (0.09 1.00 0.02 0.02) = 0.438% kept T HG2 PRO 112 - HB3 GLU- 75 24.32 +/- 4.65 0.696% * 8.8738% (0.09 10.00 0.02 0.02) = 0.384% kept HB2 ASP- 115 - HB2 LYS+ 110 13.26 +/- 2.67 6.918% * 0.7820% (0.08 1.00 0.02 0.02) = 0.336% kept HB2 ASP- 36 - HB2 MET 118 28.44 +/-12.39 3.411% * 1.4303% (0.15 1.00 0.02 0.02) = 0.303% kept HB2 ASP- 36 - HB3 GLU- 75 18.05 +/- 1.86 1.711% * 2.7820% (0.29 1.00 0.02 0.02) = 0.296% kept HB3 PRO 59 - HB2 MET 118 20.89 +/- 7.36 4.043% * 0.9335% (0.10 1.00 0.02 0.02) = 0.234% kept HB3 PRO 59 - HB3 GLU- 75 20.36 +/- 3.94 2.047% * 1.8158% (0.19 1.00 0.02 0.02) = 0.231% kept HB2 ASP- 36 - HB2 LYS+ 110 28.35 +/- 8.52 1.069% * 1.2780% (0.13 1.00 0.02 0.02) = 0.085% HB3 PRO 59 - HB VAL 87 26.74 +/- 2.46 0.467% * 2.0602% (0.21 1.00 0.02 0.02) = 0.060% HB2 ASP- 115 - HB3 GLU- 75 29.87 +/- 5.74 0.348% * 1.7024% (0.18 1.00 0.02 0.02) = 0.037% Distance limit 3.26 A violated in 14 structures by 2.21 A, kept. Not enough support, support cutoff is 0.27 Peak unassigned. Peak 2035 (2.51, 2.01, 32.43 ppm): 14 chemical-shift based assignments, quality = 0.0577, support = 0.02, residual support = 5.31: HB VAL 40 - HB3 GLU- 75 6.02 +/- 0.82 54.449% * 3.8412% (0.03 0.02 13.03) = 40.674% kept HB2 ASP- 36 - HB2 PRO 86 15.18 +/- 2.97 5.608% * 11.1243% (0.10 0.02 0.02) = 12.132% kept HG3 MET 118 - HB2 PRO 86 25.85 +/-12.55 8.450% * 5.5242% (0.05 0.02 0.02) = 9.078% kept HB3 PRO 59 - HB3 GLU- 75 20.36 +/- 3.94 2.794% * 15.0997% (0.13 0.02 0.02) = 8.204% kept HB2 ASP- 115 - HB2 PRO 86 25.29 +/-11.25 10.428% * 3.6055% (0.03 0.02 0.02) = 7.312% kept HG3 PRO 35 - HB2 PRO 86 15.94 +/- 4.02 5.721% * 5.5242% (0.05 0.02 0.02) = 6.146% kept HB2 ASP- 36 - HB3 GLU- 75 18.05 +/- 1.86 2.382% * 10.5816% (0.09 0.02 0.02) = 4.901% kept HB3 PRO 59 - HB2 PRO 86 25.51 +/- 2.94 0.883% * 15.8741% (0.14 0.02 0.02) = 2.726% kept HG2 PRO 112 - HB2 PRO 86 23.05 +/- 6.76 2.448% * 5.5595% (0.05 0.02 0.02) = 2.646% kept HG3 PRO 35 - HB3 GLU- 75 18.97 +/- 1.77 1.970% * 5.2547% (0.05 0.02 0.02) = 2.013% kept HB VAL 40 - HB2 PRO 86 18.34 +/- 1.76 2.499% * 4.0382% (0.04 0.02 0.02) = 1.962% kept * HG2 PRO 112 - HB3 GLU- 75 24.32 +/- 4.65 1.057% * 5.2883% (0.05 0.02 0.02) = 1.087% kept HG3 MET 118 - HB3 GLU- 75 31.57 +/- 6.55 0.687% * 5.2547% (0.05 0.02 0.02) = 0.702% kept HB2 ASP- 115 - HB3 GLU- 75 29.87 +/- 5.74 0.625% * 3.4296% (0.03 0.02 0.02) = 0.417% kept Distance limit 3.05 A violated in 18 structures by 2.85 A, eliminated. Peak unassigned. Peak 2039 (2.29, 2.29, 32.33 ppm): 5 diagonal assignments: HB3 PRO 116 - HB3 PRO 116 (0.64) kept HB3 PRO 112 - HB3 PRO 112 (0.31) kept HB VAL 80 - HB VAL 80 (0.05) kept HB3 PRO 86 - HB3 PRO 86 (0.03) kept HB3 LYS+ 117 - HB3 LYS+ 117 (0.03) kept Peak 2041 (2.28, 1.89, 32.29 ppm): 30 chemical-shift based assignments, quality = 0.662, support = 3.42, residual support = 46.7: * O HB3 PRO 112 - HB2 PRO 112 1.75 +/- 0.00 56.305% * 49.8403% (0.66 10.0 3.14 46.76) = 73.033% kept O HG2 PRO 112 - HB2 PRO 112 2.50 +/- 0.27 20.921% * 49.4568% (0.66 10.0 4.17 46.76) = 26.927% kept HG2 PRO 112 - HB2 PRO 104 11.41 +/- 4.66 4.214% * 0.3146% (0.15 1.0 0.58 0.02) = 0.035% HB VAL 80 - HB3 ARG+ 84 5.29 +/- 1.66 10.219% * 0.0088% (0.12 1.0 0.02 1.27) = 0.002% HG3 GLU- 54 - HB2 PRO 112 15.11 +/- 7.16 1.842% * 0.0231% (0.31 1.0 0.02 0.02) = 0.001% HB3 PRO 112 - HB2 PRO 104 11.71 +/- 4.94 2.204% * 0.0110% (0.15 1.0 0.02 0.02) = 0.001% HB3 PRO 116 - HB2 PRO 112 10.46 +/- 2.16 0.785% * 0.0159% (0.21 1.0 0.02 0.02) = 0.000% HB3 LYS+ 117 - HB2 PRO 112 13.99 +/- 2.77 0.246% * 0.0447% (0.60 1.0 0.02 0.02) = 0.000% HG3 GLU- 107 - HB2 PRO 112 13.01 +/- 3.41 0.449% * 0.0193% (0.26 1.0 0.02 0.02) = 0.000% HG2 GLU- 64 - HB2 PRO 112 15.41 +/- 7.99 0.384% * 0.0128% (0.17 1.0 0.02 0.02) = 0.000% HB2 LYS+ 44 - HB2 PRO 112 18.73 +/- 5.77 0.077% * 0.0462% (0.62 1.0 0.02 0.02) = 0.000% HG3 GLU- 54 - HB2 PRO 104 16.62 +/- 6.14 0.540% * 0.0051% (0.07 1.0 0.02 0.02) = 0.000% HB VAL 80 - HB2 PRO 112 22.38 +/- 6.19 0.050% * 0.0413% (0.55 1.0 0.02 0.02) = 0.000% HG3 GLU- 75 - HB3 ARG+ 84 15.32 +/- 2.46 0.142% * 0.0096% (0.13 1.0 0.02 0.02) = 0.000% HB3 LYS+ 117 - HB3 ARG+ 84 25.35 +/-10.98 0.128% * 0.0096% (0.13 1.0 0.02 0.02) = 0.000% HG3 GLU- 107 - HB2 PRO 104 11.28 +/- 1.22 0.249% * 0.0043% (0.06 1.0 0.02 0.02) = 0.000% HG3 GLU- 75 - HB2 PRO 112 25.62 +/- 5.47 0.024% * 0.0447% (0.60 1.0 0.02 0.02) = 0.000% HB3 LYS+ 117 - HB2 PRO 104 19.89 +/- 5.24 0.095% * 0.0099% (0.13 1.0 0.02 0.02) = 0.000% HG2 GLU- 64 - HB2 PRO 104 15.80 +/- 5.79 0.321% * 0.0028% (0.04 1.0 0.02 0.02) = 0.000% HB3 PRO 112 - HB3 ARG+ 84 24.02 +/- 6.79 0.071% * 0.0107% (0.14 1.0 0.02 0.02) = 0.000% HB2 LYS+ 44 - HB3 ARG+ 84 16.96 +/- 1.70 0.070% * 0.0099% (0.13 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 ARG+ 84 23.54 +/- 6.57 0.063% * 0.0106% (0.14 1.0 0.02 0.02) = 0.000% HB3 PRO 116 - HB2 PRO 104 17.51 +/- 5.11 0.188% * 0.0035% (0.05 1.0 0.02 0.02) = 0.000% HB3 PRO 116 - HB3 ARG+ 84 25.69 +/-10.29 0.182% * 0.0034% (0.05 1.0 0.02 0.02) = 0.000% HB2 LYS+ 44 - HB2 PRO 104 20.31 +/- 3.80 0.058% * 0.0102% (0.14 1.0 0.02 0.02) = 0.000% HG3 GLU- 107 - HB3 ARG+ 84 24.94 +/- 6.65 0.072% * 0.0041% (0.06 1.0 0.02 0.02) = 0.000% HB VAL 80 - HB2 PRO 104 25.11 +/- 4.60 0.032% * 0.0091% (0.12 1.0 0.02 0.02) = 0.000% HG3 GLU- 75 - HB2 PRO 104 25.50 +/- 3.15 0.022% * 0.0099% (0.13 1.0 0.02 0.02) = 0.000% HG3 GLU- 54 - HB3 ARG+ 84 24.50 +/- 2.44 0.023% * 0.0049% (0.07 1.0 0.02 0.02) = 0.000% HG2 GLU- 64 - HB3 ARG+ 84 23.89 +/- 1.88 0.024% * 0.0027% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2048 (1.97, 2.29, 32.33 ppm): 65 chemical-shift based assignments, quality = 0.366, support = 4.02, residual support = 29.5: O HG3 PRO 116 - HB3 PRO 116 2.38 +/- 0.18 18.104% * 53.8768% (0.55 10.0 1.00 3.66 22.41) = 45.793% kept O HB2 PRO 86 - HB3 PRO 86 1.75 +/- 0.00 44.004% * 17.9912% (0.18 10.0 1.00 4.38 30.28) = 37.168% kept * O HG2 PRO 112 - HB3 PRO 112 2.69 +/- 0.29 13.668% * 26.5114% (0.27 10.0 1.00 4.23 46.76) = 17.012% kept HB3 GLU- 56 - HB3 PRO 116 17.35 +/- 9.18 1.864% * 0.0644% (0.66 1.0 1.00 0.02 0.02) = 0.006% HG3 PRO 116 - HB3 PRO 112 9.42 +/- 2.31 2.013% * 0.0432% (0.44 1.0 1.00 0.02 0.02) = 0.004% HG3 PRO 104 - HB3 PRO 112 11.82 +/- 5.49 1.186% * 0.0563% (0.57 1.0 1.00 0.02 0.02) = 0.003% HB3 GLU- 109 - HB3 PRO 112 9.82 +/- 1.58 0.418% * 0.0516% (0.53 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 55 - HB3 PRO 112 13.12 +/- 6.33 0.929% * 0.0223% (0.23 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 56 - HB3 PRO 112 14.81 +/- 7.31 0.380% * 0.0516% (0.53 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 109 - HB3 PRO 116 15.61 +/- 3.79 0.279% * 0.0644% (0.66 1.0 1.00 0.02 0.02) = 0.001% HB2 PRO 86 - HB3 PRO 116 24.93 +/-10.78 0.346% * 0.0510% (0.52 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 112 - HB3 PRO 116 11.10 +/- 2.86 0.520% * 0.0331% (0.34 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 55 - HB3 LYS+ 117 18.31 +/- 8.21 6.210% * 0.0027% (0.03 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 108 - HB3 PRO 112 10.33 +/- 2.71 0.577% * 0.0290% (0.30 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 116 - HB3 PRO 86 24.24 +/-10.63 0.752% * 0.0190% (0.19 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 56 - HB3 LYS+ 117 18.61 +/- 9.67 2.207% * 0.0063% (0.06 1.0 1.00 0.02 0.02) = 0.001% HB VAL 13 - HB3 PRO 112 21.10 +/- 8.59 0.227% * 0.0455% (0.46 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HB3 PRO 116 17.72 +/- 5.07 0.144% * 0.0702% (0.72 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 35 - HB3 PRO 112 25.15 +/- 8.43 0.201% * 0.0385% (0.39 1.0 1.00 0.02 0.02) = 0.000% T HB2 GLU- 75 - HB VAL 80 11.27 +/- 1.59 0.201% * 0.0377% (0.04 1.0 10.00 0.02 0.02) = 0.000% HG3 PRO 31 - HB3 PRO 112 19.10 +/- 6.66 0.284% * 0.0245% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 55 - HB3 PRO 116 17.03 +/- 7.03 0.241% * 0.0278% (0.28 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 35 - HB3 PRO 116 25.55 +/-10.62 0.135% * 0.0480% (0.49 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 31 - HB3 PRO 86 12.99 +/- 6.32 0.487% * 0.0108% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB VAL 13 - HB3 PRO 116 23.91 +/- 9.07 0.087% * 0.0567% (0.58 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HB3 PRO 116 16.66 +/- 3.62 0.113% * 0.0361% (0.37 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 116 - HB3 LYS+ 117 6.79 +/- 0.22 0.766% * 0.0053% (0.05 1.0 1.00 0.02 8.93) = 0.000% HB VAL 73 - HB3 PRO 112 21.21 +/- 5.74 0.054% * 0.0583% (0.59 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 86 - HB VAL 80 10.99 +/- 1.99 0.246% * 0.0116% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 35 - HB VAL 80 10.19 +/- 1.08 0.257% * 0.0110% (0.11 1.0 1.00 0.02 0.02) = 0.000% T HB2 GLU- 75 - HB3 PRO 112 25.29 +/- 5.03 0.018% * 0.1324% (0.14 1.0 10.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HB3 LYS+ 117 17.91 +/- 5.53 0.540% * 0.0035% (0.04 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 31 - HB3 PRO 116 22.64 +/- 8.21 0.062% * 0.0305% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB VAL 13 - HB3 PRO 86 16.85 +/- 4.32 0.092% * 0.0200% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 35 - HB3 PRO 86 16.17 +/- 3.80 0.107% * 0.0169% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HB3 PRO 116 25.04 +/- 5.28 0.025% * 0.0727% (0.74 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 86 - HB3 PRO 112 23.50 +/- 7.12 0.044% * 0.0409% (0.42 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 109 - HB3 LYS+ 117 17.67 +/- 4.75 0.251% * 0.0063% (0.06 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 LYS+ 117 14.11 +/- 3.78 0.478% * 0.0032% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 109 - HB3 PRO 86 24.68 +/- 7.23 0.059% * 0.0227% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HB VAL 80 15.15 +/- 1.24 0.074% * 0.0166% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 86 - HB3 LYS+ 117 24.22 +/-11.54 0.218% * 0.0050% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 35 - HB3 LYS+ 117 25.37 +/-10.82 0.222% * 0.0047% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HB3 PRO 86 23.12 +/- 7.40 0.079% * 0.0127% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 109 - HB VAL 80 24.92 +/- 6.26 0.063% * 0.0147% (0.15 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HB3 PRO 86 26.49 +/- 5.47 0.030% * 0.0248% (0.25 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 116 - HB VAL 80 23.44 +/- 8.09 0.044% * 0.0123% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HB3 PRO 86 23.01 +/- 1.87 0.021% * 0.0257% (0.26 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 PRO 86 23.40 +/- 6.96 0.040% * 0.0117% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 56 - HB3 PRO 86 24.82 +/- 3.41 0.020% * 0.0227% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 56 - HB VAL 80 21.78 +/- 3.20 0.030% * 0.0147% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB VAL 13 - HB VAL 80 20.37 +/- 2.37 0.033% * 0.0129% (0.13 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 31 - HB VAL 80 16.56 +/- 1.94 0.061% * 0.0070% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HB VAL 80 22.76 +/- 6.27 0.048% * 0.0082% (0.08 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HB VAL 80 21.98 +/- 6.06 0.046% * 0.0075% (0.08 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HB3 LYS+ 117 20.23 +/- 4.76 0.050% * 0.0069% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB VAL 13 - HB3 LYS+ 117 24.14 +/- 8.81 0.061% * 0.0056% (0.06 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HB VAL 80 25.05 +/- 4.06 0.021% * 0.0160% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 55 - HB3 PRO 86 22.06 +/- 3.89 0.033% * 0.0098% (0.10 1.0 1.00 0.02 0.02) = 0.000% T HB2 GLU- 75 - HB3 LYS+ 117 28.66 +/- 6.90 0.020% * 0.0162% (0.02 1.0 10.00 0.02 0.02) = 0.000% HB2 GLU- 75 - HB3 PRO 116 28.00 +/- 6.65 0.019% * 0.0165% (0.17 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 31 - HB3 LYS+ 117 23.04 +/- 9.17 0.098% * 0.0030% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 55 - HB VAL 80 19.42 +/- 2.56 0.045% * 0.0064% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 75 - HB3 PRO 86 20.92 +/- 2.13 0.029% * 0.0058% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HB3 LYS+ 117 26.35 +/- 5.00 0.021% * 0.0071% (0.07 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2049 (1.78, 1.78, 32.51 ppm): 1 diagonal assignment: HB3 LYS+ 63 - HB3 LYS+ 63 (0.27) kept Reference assignment not found: HB3 LYS+ 55 - HB3 LYS+ 55 Peak 2053 (1.81, 1.81, 32.63 ppm): 2 diagonal assignments: * HB3 LYS+ 63 - HB3 LYS+ 63 (0.67) kept HB2 PRO 59 - HB2 PRO 59 (0.09) kept Peak 2054 (1.79, 1.95, 32.54 ppm): 55 chemical-shift based assignments, quality = 0.424, support = 0.0199, residual support = 0.0867: T HG3 LYS+ 63 - HB3 LYS+ 55 14.53 +/- 4.09 3.775% * 8.4459% (0.38 10.00 0.02 0.02) = 21.865% kept T HG2 PRO 31 - HB3 LYS+ 55 13.69 +/- 3.15 2.657% * 8.6165% (0.39 10.00 0.02 0.02) = 15.698% kept T HG3 LYS+ 63 - HB2 PRO 116 21.11 +/- 7.60 1.185% * 14.7122% (0.66 10.00 0.02 0.02) = 11.953% kept T HG2 PRO 31 - HB2 PRO 116 22.57 +/- 8.99 0.961% * 15.0094% (0.67 10.00 0.02 0.02) = 9.895% kept HG3 ARG+ 53 - HB3 LYS+ 55 6.85 +/- 0.72 9.951% * 0.7458% (0.33 1.00 0.02 1.33) = 5.089% kept T HG2 PRO 31 - HB2 PRO 35 16.72 +/- 0.82 0.591% * 8.3932% (0.38 10.00 0.02 0.02) = 3.403% kept T HG2 PRO 31 - HB2 PRO 86 13.27 +/- 6.49 4.777% * 1.0134% (0.05 10.00 0.02 0.02) = 3.320% kept T HG3 LYS+ 63 - HB2 PRO 35 21.78 +/- 3.66 0.549% * 8.2270% (0.37 10.00 0.02 0.02) = 3.097% kept HB3 LYS+ 108 - HB2 PRO 116 17.07 +/- 4.09 2.781% * 1.4357% (0.64 1.00 0.02 0.02) = 2.738% kept T HG3 LYS+ 63 - HB2 GLU- 75 17.61 +/- 2.19 0.602% * 6.4603% (0.29 10.00 0.02 0.02) = 2.668% kept HB2 ARG+ 84 - HB2 PRO 116 25.12 +/-10.56 3.460% * 1.0061% (0.45 1.00 0.02 0.02) = 2.387% kept HB3 LYS+ 63 - HB3 LYS+ 55 13.60 +/- 3.67 3.150% * 0.8242% (0.37 1.00 0.02 0.02) = 1.781% kept HG3 ARG+ 53 - HB2 PRO 116 18.03 +/- 7.88 1.849% * 1.2991% (0.58 1.00 0.02 0.02) = 1.647% kept HB3 LYS+ 63 - HB2 PRO 116 20.14 +/- 7.73 1.570% * 1.4357% (0.64 1.00 0.02 0.02) = 1.546% kept HB3 GLU- 18 - HB2 PRO 35 9.77 +/- 1.60 4.309% * 0.4924% (0.22 1.00 0.02 0.02) = 1.455% kept HG2 ARG+ 84 - HB2 PRO 116 26.58 +/-10.43 1.889% * 0.9433% (0.42 1.00 0.02 0.02) = 1.222% kept HB3 LYS+ 108 - HB3 LYS+ 55 14.94 +/- 4.48 2.095% * 0.8242% (0.37 1.00 0.02 0.02) = 1.184% kept HB2 GLU- 109 - HB2 PRO 116 15.96 +/- 4.17 2.940% * 0.5305% (0.24 1.00 0.02 0.02) = 1.070% kept T HG2 PRO 31 - HB2 GLU- 75 25.39 +/- 2.18 0.198% * 6.5908% (0.30 10.00 0.02 0.02) = 0.896% kept HB2 ARG+ 84 - HB2 PRO 35 12.58 +/- 2.50 1.956% * 0.5626% (0.25 1.00 0.02 0.02) = 0.755% kept HG2 ARG+ 84 - HB2 PRO 35 13.15 +/- 2.32 1.667% * 0.5275% (0.24 1.00 0.02 0.02) = 0.603% kept HD3 LYS+ 72 - HB2 GLU- 75 8.56 +/- 1.88 4.974% * 0.1703% (0.08 1.00 0.02 0.02) = 0.581% kept HB3 GLU- 18 - HB2 PRO 116 22.84 +/- 9.45 0.907% * 0.8805% (0.39 1.00 0.02 0.02) = 0.548% kept HB3 GLU- 18 - HB2 PRO 86 7.76 +/- 4.38 12.910% * 0.0595% (0.03 1.00 0.02 0.02) = 0.526% kept HB2 ARG+ 84 - HB2 PRO 86 6.97 +/- 1.04 8.275% * 0.0679% (0.03 1.00 0.02 0.02) = 0.386% kept HG2 ARG+ 84 - HB2 GLU- 75 13.33 +/- 1.48 1.289% * 0.4142% (0.19 1.00 0.02 0.02) = 0.366% kept HB2 ARG+ 84 - HB2 GLU- 75 14.39 +/- 1.82 1.105% * 0.4418% (0.20 1.00 0.02 0.02) = 0.335% kept HB2 GLU- 109 - HB3 LYS+ 55 15.74 +/- 3.65 1.433% * 0.3046% (0.14 1.00 0.02 0.02) = 0.299% kept HB3 LYS+ 63 - HB2 GLU- 75 18.12 +/- 2.27 0.667% * 0.6304% (0.28 1.00 0.02 0.02) = 0.288% kept HB3 GLU- 18 - HB3 LYS+ 55 17.61 +/- 2.55 0.742% * 0.5055% (0.23 1.00 0.02 0.02) = 0.257% kept HG3 LYS+ 108 - HB2 PRO 116 17.17 +/- 4.15 1.449% * 0.2400% (0.11 1.00 0.02 0.02) = 0.238% kept HB3 LYS+ 108 - HB2 PRO 35 26.81 +/- 7.12 0.362% * 0.8028% (0.36 1.00 0.02 0.02) = 0.199% kept HG2 ARG+ 84 - HB2 PRO 86 8.82 +/- 1.00 4.290% * 0.0637% (0.03 1.00 0.02 0.02) = 0.187% kept HB3 LYS+ 63 - HB2 PRO 35 22.20 +/- 3.01 0.325% * 0.8028% (0.36 1.00 0.02 0.02) = 0.179% kept HB3 GLU- 18 - HB2 GLU- 75 18.18 +/- 2.05 0.618% * 0.3866% (0.17 1.00 0.02 0.02) = 0.164% kept HG3 LYS+ 108 - HB3 LYS+ 55 15.88 +/- 4.69 1.399% * 0.1378% (0.06 1.00 0.02 0.02) = 0.132% kept HD3 LYS+ 72 - HB2 PRO 116 28.10 +/- 6.94 0.448% * 0.3878% (0.17 1.00 0.02 0.02) = 0.119% kept HB2 ARG+ 84 - HB3 LYS+ 55 21.56 +/- 2.79 0.297% * 0.5776% (0.26 1.00 0.02 0.02) = 0.117% kept HG3 ARG+ 53 - HB2 PRO 35 23.26 +/- 2.68 0.232% * 0.7264% (0.33 1.00 0.02 0.02) = 0.116% kept HB3 LYS+ 108 - HB2 GLU- 75 25.67 +/- 4.53 0.237% * 0.6304% (0.28 1.00 0.02 0.02) = 0.103% kept HG2 ARG+ 84 - HB3 LYS+ 55 22.96 +/- 2.39 0.242% * 0.5415% (0.24 1.00 0.02 0.02) = 0.090% T HG3 LYS+ 63 - HB2 PRO 86 27.17 +/- 3.29 0.128% * 0.9933% (0.04 10.00 0.02 0.02) = 0.087% HB2 GLU- 109 - HB2 PRO 35 28.23 +/- 6.84 0.408% * 0.2967% (0.13 1.00 0.02 0.02) = 0.083% HG3 ARG+ 53 - HB2 GLU- 75 27.33 +/- 2.33 0.163% * 0.5704% (0.26 1.00 0.02 0.02) = 0.064% HB3 LYS+ 108 - HB2 PRO 86 22.87 +/- 7.02 0.889% * 0.0969% (0.04 1.00 0.02 0.02) = 0.059% HD3 LYS+ 72 - HB3 LYS+ 55 24.13 +/- 4.02 0.309% * 0.2226% (0.10 1.00 0.02 0.02) = 0.047% HG3 LYS+ 108 - HB2 PRO 35 27.14 +/- 7.71 0.343% * 0.1342% (0.06 1.00 0.02 0.02) = 0.032% HB2 GLU- 109 - HB2 GLU- 75 27.80 +/- 4.83 0.175% * 0.2330% (0.10 1.00 0.02 0.02) = 0.028% HD3 LYS+ 72 - HB2 PRO 35 25.25 +/- 1.99 0.173% * 0.2169% (0.10 1.00 0.02 0.02) = 0.026% HG3 LYS+ 108 - HB2 GLU- 75 26.13 +/- 4.89 0.277% * 0.1054% (0.05 1.00 0.02 0.02) = 0.020% HB2 GLU- 109 - HB2 PRO 86 24.46 +/- 6.37 0.590% * 0.0358% (0.02 1.00 0.02 0.02) = 0.014% HG3 ARG+ 53 - HB2 PRO 86 23.91 +/- 4.06 0.212% * 0.0877% (0.04 1.00 0.02 0.02) = 0.013% HD3 LYS+ 72 - HB2 PRO 86 22.04 +/- 3.11 0.496% * 0.0262% (0.01 1.00 0.02 0.02) = 0.009% HB3 LYS+ 63 - HB2 PRO 86 27.02 +/- 3.14 0.128% * 0.0969% (0.04 1.00 0.02 0.02) = 0.008% HG3 LYS+ 108 - HB2 PRO 86 23.19 +/- 7.25 0.595% * 0.0162% (0.01 1.00 0.02 0.02) = 0.007% Distance limit 2.64 A violated in 15 structures by 1.94 A, eliminated. Peak unassigned. Peak 2055 (1.56, 1.96, 32.49 ppm): 45 chemical-shift based assignments, quality = 0.25, support = 0.188, residual support = 0.0199: HB ILE 19 - HB2 PRO 35 11.91 +/- 1.03 1.964% * 23.3107% (0.20 1.00 0.70 0.02) = 22.939% kept T HG LEU 17 - HB2 PRO 35 12.77 +/- 2.03 5.165% * 7.0593% (0.21 10.00 0.02 0.02) = 18.270% kept T HG LEU 17 - HB2 PRO 116 19.83 +/- 7.38 1.395% * 12.4672% (0.37 10.00 0.02 0.02) = 8.717% kept HB ILE 19 - HB2 PRO 116 20.48 +/- 7.71 1.292% * 11.5419% (0.35 1.00 0.19 0.02) = 7.470% kept T HG LEU 17 - HB3 LYS+ 55 12.04 +/- 3.13 2.110% * 6.1910% (0.18 10.00 0.02 0.02) = 6.546% kept QB ALA 42 - HB2 PRO 35 7.04 +/- 1.15 10.549% * 0.9237% (0.27 1.00 0.02 0.02) = 4.883% kept QG2 THR 24 - HB3 LYS+ 55 7.82 +/- 3.01 12.913% * 0.7027% (0.21 1.00 0.02 0.02) = 4.547% kept HD3 LYS+ 60 - HB2 PRO 116 18.82 +/- 8.40 4.810% * 1.3626% (0.40 1.00 0.02 0.02) = 3.284% kept HB3 LEU 90 - HB2 PRO 86 9.52 +/- 3.36 9.760% * 0.4556% (0.13 1.00 0.02 0.02) = 2.228% kept HG13 ILE 29 - HB3 LYS+ 55 8.65 +/- 2.04 5.649% * 0.7663% (0.23 1.00 0.02 0.02) = 2.169% kept HG12 ILE 29 - HB3 LYS+ 55 8.53 +/- 2.06 5.206% * 0.8101% (0.24 1.00 0.02 0.02) = 2.113% kept T HG LEU 17 - HB2 GLU- 75 18.12 +/- 2.04 0.515% * 6.7449% (0.20 10.00 0.02 0.02) = 1.742% kept HG12 ILE 29 - HB2 PRO 116 18.47 +/- 6.54 1.441% * 1.6313% (0.48 1.00 0.02 0.02) = 1.178% kept QB ALA 42 - HB2 GLU- 75 10.71 +/- 0.43 2.283% * 0.8826% (0.26 1.00 0.02 0.02) = 1.010% kept HG13 ILE 29 - HB2 PRO 116 18.25 +/- 6.69 1.283% * 1.5432% (0.46 1.00 0.02 0.02) = 0.992% kept HG LEU 17 - HB2 PRO 86 11.18 +/- 4.08 5.616% * 0.3513% (0.10 1.00 0.02 0.02) = 0.989% kept HD3 LYS+ 60 - HB3 LYS+ 55 11.82 +/- 3.08 2.812% * 0.6767% (0.20 1.00 0.02 0.02) = 0.954% kept QB ALA 42 - HB2 PRO 116 18.98 +/- 6.87 1.066% * 1.6313% (0.48 1.00 0.02 0.02) = 0.872% kept QG2 THR 24 - HB2 PRO 116 16.03 +/- 4.87 1.227% * 1.4151% (0.42 1.00 0.02 0.02) = 0.870% kept HB3 LEU 90 - HB2 PRO 116 26.17 +/- 9.82 1.024% * 1.6169% (0.48 1.00 0.02 0.02) = 0.829% kept HB3 LEU 90 - HB2 PRO 35 14.99 +/- 4.61 1.763% * 0.9155% (0.27 1.00 0.02 0.02) = 0.809% kept HD3 LYS+ 81 - HB2 PRO 116 29.59 +/-10.36 0.911% * 1.4630% (0.43 1.00 0.02 0.02) = 0.668% kept HD3 LYS+ 81 - HB2 GLU- 75 12.55 +/- 2.21 1.596% * 0.7915% (0.23 1.00 0.02 0.02) = 0.633% kept HD3 LYS+ 81 - HB2 PRO 35 13.34 +/- 1.96 1.502% * 0.8284% (0.24 1.00 0.02 0.02) = 0.624% kept HB ILE 19 - HB2 PRO 86 10.78 +/- 2.79 2.958% * 0.3338% (0.10 1.00 0.02 0.02) = 0.495% kept QB ALA 42 - HB3 LYS+ 55 14.76 +/- 2.33 0.984% * 0.8101% (0.24 1.00 0.02 0.02) = 0.399% kept HB ILE 19 - HB3 LYS+ 55 13.66 +/- 2.44 1.265% * 0.5883% (0.17 1.00 0.02 0.02) = 0.373% kept HB ILE 19 - HB2 GLU- 75 14.45 +/- 1.66 1.059% * 0.6409% (0.19 1.00 0.02 0.02) = 0.340% kept HG13 ILE 29 - HB2 PRO 35 16.55 +/- 1.43 0.704% * 0.8738% (0.26 1.00 0.02 0.02) = 0.308% kept HD3 LYS+ 81 - HB2 PRO 86 13.83 +/- 2.04 1.488% * 0.4123% (0.12 1.00 0.02 0.02) = 0.307% kept HG12 ILE 29 - HB2 PRO 35 17.10 +/- 0.96 0.586% * 0.9237% (0.27 1.00 0.02 0.02) = 0.271% kept HG12 ILE 29 - HB2 PRO 86 14.58 +/- 3.10 1.085% * 0.4597% (0.14 1.00 0.02 0.02) = 0.250% kept QB ALA 42 - HB2 PRO 86 14.56 +/- 2.49 1.065% * 0.4597% (0.14 1.00 0.02 0.02) = 0.245% kept HG13 ILE 29 - HB2 PRO 86 14.55 +/- 3.19 1.070% * 0.4348% (0.13 1.00 0.02 0.02) = 0.233% kept HD3 LYS+ 60 - HB2 GLU- 75 20.13 +/- 2.92 0.631% * 0.7372% (0.22 1.00 0.02 0.02) = 0.233% kept HG13 ILE 29 - HB2 GLU- 75 18.51 +/- 1.72 0.519% * 0.8349% (0.25 1.00 0.02 0.02) = 0.217% kept HG12 ILE 29 - HB2 GLU- 75 19.16 +/- 1.36 0.450% * 0.8826% (0.26 1.00 0.02 0.02) = 0.199% kept HB3 LEU 90 - HB3 LYS+ 55 21.87 +/- 4.06 0.391% * 0.8029% (0.24 1.00 0.02 0.02) = 0.157% kept QG2 THR 24 - HB2 GLU- 75 19.50 +/- 1.60 0.393% * 0.7656% (0.23 1.00 0.02 0.02) = 0.151% kept HB3 LEU 90 - HB2 GLU- 75 23.23 +/- 3.79 0.267% * 0.8748% (0.26 1.00 0.02 0.02) = 0.117% kept QG2 THR 24 - HB2 PRO 35 21.83 +/- 1.27 0.262% * 0.8013% (0.24 1.00 0.02 0.02) = 0.105% kept HD3 LYS+ 60 - HB2 PRO 35 22.51 +/- 2.37 0.250% * 0.7716% (0.23 1.00 0.02 0.02) = 0.097% QG2 THR 24 - HB2 PRO 86 18.54 +/- 2.04 0.439% * 0.3987% (0.12 1.00 0.02 0.02) = 0.088% HD3 LYS+ 81 - HB3 LYS+ 55 26.76 +/- 2.87 0.145% * 0.7265% (0.21 1.00 0.02 0.02) = 0.053% HD3 LYS+ 60 - HB2 PRO 86 26.99 +/- 3.25 0.139% * 0.3840% (0.11 1.00 0.02 0.02) = 0.027% Distance limit 3.34 A violated in 7 structures by 1.23 A, kept. Not enough support, support cutoff is 0.27 Peak unassigned. Peak 2056 (1.44, 1.44, 32.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2057 (1.44, 1.78, 32.55 ppm): 26 chemical-shift based assignments, quality = 0.361, support = 2.87, residual support = 6.3: HG3 LYS+ 60 - HB3 LYS+ 63 4.68 +/- 2.18 32.476% * 53.8950% (0.33 3.20 7.29) = 86.308% kept HG3 LYS+ 113 - HB3 LYS+ 63 18.72 +/- 9.04 7.829% * 26.1994% (0.60 0.86 0.02) = 10.114% kept HG2 PRO 59 - HB3 LYS+ 63 7.91 +/- 1.41 4.307% * 13.0856% (0.33 0.78 0.02) = 2.779% kept HD3 LYS+ 44 - HB3 LYS+ 63 9.18 +/- 2.83 14.998% * 0.3627% (0.36 0.02 0.02) = 0.268% kept HD3 LYS+ 113 - HB3 LYS+ 63 18.62 +/- 9.07 4.987% * 0.5557% (0.55 0.02 0.02) = 0.137% kept HG13 ILE 48 - HB3 LYS+ 63 7.88 +/- 1.53 9.341% * 0.2185% (0.22 0.02 0.02) = 0.101% kept HG3 LYS+ 55 - HB2 LYS+ 117 17.84 +/- 8.01 1.884% * 1.0786% (0.20 0.11 0.02) = 0.100% kept HG3 LYS+ 55 - HB3 LYS+ 63 13.85 +/- 4.45 1.867% * 0.5745% (0.57 0.02 0.02) = 0.053% HG3 PRO 52 - HB2 LYS+ 117 17.77 +/- 8.39 8.729% * 0.0385% (0.04 0.02 0.02) = 0.017% QG2 THR 38 - HB3 LYS+ 63 13.90 +/- 1.52 0.669% * 0.4896% (0.49 0.02 0.02) = 0.016% HG3 LYS+ 113 - HB2 LYS+ 117 11.84 +/- 1.95 1.542% * 0.2081% (0.21 0.02 0.02) = 0.016% QG2 THR 38 - HB2 LYS+ 117 18.03 +/- 7.08 1.859% * 0.1681% (0.17 0.02 0.02) = 0.015% HG3 ARG+ 22 - HB2 LYS+ 117 20.58 +/- 6.18 1.578% * 0.1973% (0.20 0.02 0.02) = 0.015% HD3 LYS+ 113 - HB2 LYS+ 117 12.09 +/- 1.91 1.402% * 0.1908% (0.19 0.02 0.02) = 0.013% HG3 ARG+ 22 - HB3 LYS+ 63 17.95 +/- 2.22 0.340% * 0.5745% (0.57 0.02 0.02) = 0.010% HG3 LYS+ 60 - HB2 LYS+ 117 19.02 +/- 7.80 1.205% * 0.1157% (0.11 0.02 0.02) = 0.007% HG2 PRO 59 - HB2 LYS+ 117 17.67 +/- 7.25 1.111% * 0.1157% (0.11 0.02 0.02) = 0.006% QB ALA 91 - HB2 LYS+ 117 21.82 +/- 8.22 0.628% * 0.1511% (0.15 0.02 0.02) = 0.005% HG LEU 90 - HB2 LYS+ 117 25.61 +/- 9.04 0.367% * 0.2195% (0.22 0.02 0.02) = 0.004% HG13 ILE 48 - HB2 LYS+ 117 18.91 +/- 7.13 0.980% * 0.0750% (0.07 0.02 0.02) = 0.004% QB ALA 91 - HB3 LYS+ 63 24.23 +/- 3.07 0.134% * 0.4400% (0.44 0.02 0.02) = 0.003% HG LEU 90 - HB3 LYS+ 63 28.47 +/- 3.73 0.081% * 0.6392% (0.63 0.02 0.02) = 0.003% HG3 PRO 52 - HB3 LYS+ 63 16.59 +/- 2.56 0.387% * 0.1122% (0.11 0.02 0.02) = 0.002% QB ALA 37 - HB3 LYS+ 63 18.00 +/- 2.06 0.316% * 0.1268% (0.13 0.02 0.02) = 0.002% QB ALA 37 - HB2 LYS+ 117 21.67 +/- 7.91 0.737% * 0.0435% (0.04 0.02 0.02) = 0.002% HD3 LYS+ 44 - HB2 LYS+ 117 22.47 +/- 5.15 0.247% * 0.1245% (0.12 0.02 0.02) = 0.002% Reference assignment not found: HG3 LYS+ 55 - HB3 LYS+ 55 Distance limit 3.01 A violated in 0 structures by 0.46 A, kept. Peak 2058 (1.37, 1.95, 32.55 ppm): 40 chemical-shift based assignments, quality = 0.506, support = 0.284, residual support = 0.0991: T HB3 LYS+ 20 - HB2 PRO 116 21.56 +/- 8.32 4.736% * 67.2745% (0.57 10.00 0.25 0.02) = 80.944% kept HB3 LEU 17 - HB2 PRO 35 12.15 +/- 1.93 1.893% * 10.8110% (0.38 1.00 0.61 0.02) = 5.200% kept QB ALA 11 - HB2 PRO 86 10.87 +/- 4.84 9.450% * 2.0249% (0.06 1.00 0.75 1.65) = 4.861% kept HD3 LYS+ 20 - HB2 PRO 116 20.29 +/- 8.32 7.468% * 1.5276% (0.10 1.00 0.33 0.02) = 2.898% kept HG2 LYS+ 78 - HB2 GLU- 75 5.04 +/- 1.68 22.004% * 0.2287% (0.25 1.00 0.02 0.02) = 1.278% kept T HB3 LYS+ 20 - HB3 LYS+ 55 15.10 +/- 2.39 1.107% * 3.7547% (0.40 10.00 0.02 0.02) = 1.056% kept T HB3 LYS+ 20 - HB2 PRO 35 17.23 +/- 0.71 0.539% * 3.9226% (0.42 10.00 0.02 0.02) = 0.537% kept QG2 THR 39 - HB2 PRO 35 7.95 +/- 0.70 6.904% * 0.2874% (0.31 1.00 0.02 0.02) = 0.504% kept T HB3 LYS+ 20 - HB2 GLU- 75 15.50 +/- 2.04 0.756% * 2.5276% (0.27 10.00 0.02 0.02) = 0.485% kept HG13 ILE 68 - HB2 GLU- 75 11.58 +/- 1.13 2.206% * 0.6124% (0.14 1.00 0.09 0.02) = 0.343% kept QB ALA 11 - HB2 PRO 116 20.08 +/- 7.60 1.998% * 0.5344% (0.58 1.00 0.02 0.02) = 0.271% kept HB3 LEU 17 - HB3 LYS+ 55 11.99 +/- 2.70 2.459% * 0.3397% (0.37 1.00 0.02 0.02) = 0.212% kept QG2 THR 39 - HB2 GLU- 75 8.92 +/- 0.66 3.694% * 0.1852% (0.20 1.00 0.02 0.02) = 0.174% kept QB ALA 11 - HB3 LYS+ 55 14.07 +/- 3.19 1.639% * 0.3780% (0.41 1.00 0.02 0.02) = 0.157% kept HB3 LEU 17 - HB2 PRO 116 19.67 +/- 7.80 1.104% * 0.4803% (0.52 1.00 0.02 0.02) = 0.135% kept HG3 LYS+ 81 - HB2 PRO 35 13.55 +/- 2.22 1.449% * 0.3169% (0.34 1.00 0.02 0.02) = 0.117% kept QB ALA 11 - HB2 PRO 35 15.47 +/- 3.06 0.923% * 0.3949% (0.43 1.00 0.02 0.02) = 0.093% HG3 LYS+ 81 - HB2 GLU- 75 11.41 +/- 2.03 1.725% * 0.2042% (0.22 1.00 0.02 0.02) = 0.089% HB3 LEU 17 - HB2 PRO 86 11.81 +/- 4.18 7.173% * 0.0485% (0.05 1.00 0.02 0.02) = 0.088% HG13 ILE 68 - HB3 LYS+ 55 15.77 +/- 3.08 1.186% * 0.1993% (0.21 1.00 0.02 0.02) = 0.060% HG3 LYS+ 81 - HB2 PRO 116 28.46 +/-10.37 0.532% * 0.4288% (0.46 1.00 0.02 0.02) = 0.058% QG2 THR 39 - HB2 PRO 116 21.84 +/- 7.12 0.582% * 0.3889% (0.42 1.00 0.02 0.02) = 0.058% HG2 LYS+ 78 - HB2 PRO 35 18.30 +/- 1.43 0.553% * 0.3549% (0.38 1.00 0.02 0.02) = 0.050% HB3 LYS+ 20 - HB2 PRO 86 10.02 +/- 1.88 3.558% * 0.0536% (0.06 1.00 0.02 0.02) = 0.048% QG2 THR 39 - HB3 LYS+ 55 18.44 +/- 2.34 0.583% * 0.2751% (0.30 1.00 0.02 0.02) = 0.041% HG3 LYS+ 81 - HB2 PRO 86 13.39 +/- 2.19 3.265% * 0.0433% (0.05 1.00 0.02 0.02) = 0.036% HB3 LEU 17 - HB2 GLU- 75 18.76 +/- 1.75 0.434% * 0.2287% (0.25 1.00 0.02 0.02) = 0.025% HD3 LYS+ 20 - HB3 LYS+ 55 14.20 +/- 2.68 1.319% * 0.0663% (0.07 1.00 0.02 0.02) = 0.022% HG2 LYS+ 78 - HB2 PRO 116 29.55 +/- 7.73 0.180% * 0.4803% (0.52 1.00 0.02 0.02) = 0.022% HG13 ILE 68 - HB2 PRO 116 22.39 +/- 5.44 0.288% * 0.2818% (0.30 1.00 0.02 0.02) = 0.021% HG2 LYS+ 78 - HB3 LYS+ 55 25.74 +/- 3.36 0.233% * 0.3397% (0.37 1.00 0.02 0.02) = 0.020% QB ALA 11 - HB2 GLU- 75 21.73 +/- 2.87 0.286% * 0.2544% (0.27 1.00 0.02 0.02) = 0.018% HG3 LYS+ 81 - HB3 LYS+ 55 25.63 +/- 3.17 0.213% * 0.3033% (0.33 1.00 0.02 0.02) = 0.016% HG13 ILE 68 - HB2 PRO 35 22.23 +/- 1.39 0.274% * 0.2082% (0.22 1.00 0.02 0.02) = 0.014% QG2 THR 39 - HB2 PRO 86 14.57 +/- 1.94 1.206% * 0.0393% (0.04 1.00 0.02 0.02) = 0.012% HD3 LYS+ 20 - HB2 PRO 86 10.48 +/- 1.99 4.011% * 0.0095% (0.01 1.00 0.02 0.02) = 0.010% HG2 LYS+ 78 - HB2 PRO 86 18.16 +/- 1.59 0.727% * 0.0485% (0.05 1.00 0.02 0.02) = 0.009% HD3 LYS+ 20 - HB2 PRO 35 18.36 +/- 0.75 0.458% * 0.0693% (0.07 1.00 0.02 0.02) = 0.008% HD3 LYS+ 20 - HB2 GLU- 75 17.95 +/- 1.88 0.446% * 0.0447% (0.05 1.00 0.02 0.02) = 0.005% HG13 ILE 68 - HB2 PRO 86 18.91 +/- 1.93 0.442% * 0.0285% (0.03 1.00 0.02 0.02) = 0.003% Distance limit 3.55 A violated in 4 structures by 0.91 A, kept. Not enough total support, support cutoff is 0.54 Peak unassigned. Peak 2059 (1.15, 1.90, 32.60 ppm): 21 chemical-shift based assignments, quality = 0.133, support = 0.9, residual support = 4.65: HD3 LYS+ 111 - HB2 PRO 112 5.18 +/- 1.71 28.792% * 46.3993% (0.12 0.71 0.50) = 75.552% kept HB2 LEU 74 - HB2 GLU- 75 6.40 +/- 0.75 10.973% * 17.1345% (0.01 3.34 40.06) = 10.633% kept HG3 PRO 59 - HB2 PRO 112 13.48 +/- 7.88 10.609% * 14.0274% (0.33 0.08 0.02) = 8.417% kept QB ALA 33 - HB2 PRO 112 18.43 +/- 7.65 7.360% * 3.9008% (0.36 0.02 0.02) = 1.624% kept QG2 THR 106 - HB2 PRO 112 10.93 +/- 3.19 11.218% * 2.0569% (0.19 0.02 1.05) = 1.305% kept HG3 PRO 59 - HB2 PRO 116 16.86 +/- 7.72 8.385% * 2.1121% (0.20 0.02 0.02) = 1.002% kept HG3 LYS+ 32 - HB2 PRO 112 18.48 +/- 7.04 4.341% * 1.7372% (0.16 0.02 0.02) = 0.427% kept QB ALA 33 - HB2 PRO 116 20.05 +/- 9.02 2.125% * 2.3342% (0.22 0.02 0.02) = 0.281% kept HD3 LYS+ 111 - HB2 PRO 116 12.40 +/- 3.25 5.962% * 0.7805% (0.07 0.02 0.02) = 0.263% kept HB2 LEU 43 - HB2 PRO 112 18.12 +/- 5.36 0.855% * 2.5630% (0.24 0.02 0.02) = 0.124% kept QG2 THR 106 - HB2 PRO 116 15.26 +/- 4.47 1.616% * 1.2308% (0.12 0.02 0.02) = 0.112% kept HG3 LYS+ 32 - HB2 PRO 116 20.97 +/- 8.71 1.341% * 1.0396% (0.10 0.02 0.02) = 0.079% HB2 LEU 43 - HB2 PRO 116 20.95 +/- 6.87 0.684% * 1.5337% (0.14 0.02 0.02) = 0.059% HB2 LEU 43 - HB2 GLU- 75 10.81 +/- 1.05 2.227% * 0.2796% (0.03 0.02 0.02) = 0.035% HG3 PRO 59 - HB2 GLU- 75 19.42 +/- 3.57 1.261% * 0.3850% (0.04 0.02 0.02) = 0.027% HB2 LEU 74 - HB2 PRO 112 20.28 +/- 5.49 0.487% * 0.9408% (0.09 0.02 0.02) = 0.026% HB2 LEU 74 - HB2 PRO 116 23.67 +/- 6.46 0.436% * 0.5630% (0.05 0.02 0.02) = 0.014% QB ALA 33 - HB2 GLU- 75 17.38 +/- 1.47 0.503% * 0.4255% (0.04 0.02 0.02) = 0.012% QG2 THR 106 - HB2 GLU- 75 21.52 +/- 3.27 0.324% * 0.2244% (0.02 0.02 0.02) = 0.004% HG3 LYS+ 32 - HB2 GLU- 75 21.15 +/- 2.15 0.313% * 0.1895% (0.02 0.02 0.02) = 0.003% HD3 LYS+ 111 - HB2 GLU- 75 26.69 +/- 4.79 0.188% * 0.1423% (0.01 0.02 0.02) = 0.002% Distance limit 3.94 A violated in 0 structures by 0.19 A, kept. Peak 2060 (0.92, 2.13, 32.57 ppm): 42 chemical-shift based assignments, quality = 0.0675, support = 3.55, residual support = 29.9: * O QG2 VAL 87 - HB VAL 87 2.12 +/- 0.02 57.453% * 64.3572% (0.07 10.0 3.52 31.04) = 94.018% kept QG2 VAL 40 - HB3 GLU- 75 4.22 +/- 0.81 14.325% * 14.5686% (0.07 1.0 4.41 13.03) = 5.307% kept HG12 ILE 68 - HB3 GLU- 75 10.11 +/- 1.76 0.681% * 11.6969% (0.24 1.0 1.00 0.02) = 0.203% kept QD1 LEU 67 - HB3 GLU- 75 7.56 +/- 1.62 1.858% * 3.7240% (0.10 1.0 0.76 0.21) = 0.176% kept QG2 VAL 73 - HB3 GLU- 75 6.20 +/- 1.09 3.398% * 1.8196% (0.07 1.0 0.55 0.15) = 0.157% kept HG3 LYS+ 117 - HB2 MET 118 5.80 +/- 1.74 9.399% * 0.4230% (0.01 1.0 0.63 1.59) = 0.101% kept QG1 VAL 105 - HB VAL 87 21.18 +/- 6.49 2.845% * 0.1681% (0.18 1.0 0.02 0.02) = 0.012% QD1 LEU 17 - HB VAL 87 9.60 +/- 2.13 1.452% * 0.1769% (0.18 1.0 0.02 0.02) = 0.007% QG2 VAL 80 - HB3 GLU- 75 9.86 +/- 1.15 0.626% * 0.2354% (0.25 1.0 0.02 0.02) = 0.004% QG2 VAL 105 - HB VAL 87 21.26 +/- 6.41 0.706% * 0.1853% (0.19 1.0 0.02 0.02) = 0.003% QG2 VAL 80 - HB VAL 87 12.03 +/- 1.69 0.470% * 0.2294% (0.24 1.0 0.02 0.02) = 0.003% HG3 LYS+ 117 - HB VAL 87 24.35 +/-10.45 0.462% * 0.1127% (0.12 1.0 0.02 0.02) = 0.001% QD1 LEU 17 - HB3 GLU- 75 14.02 +/- 1.94 0.234% * 0.1815% (0.19 1.0 0.02 0.02) = 0.001% HG3 LYS+ 110 - HB VAL 87 24.68 +/- 8.06 0.167% * 0.2310% (0.24 1.0 0.02 0.02) = 0.001% QG1 VAL 47 - HB3 GLU- 75 12.69 +/- 1.60 0.360% * 0.0810% (0.08 1.0 0.02 0.02) = 0.001% QG2 ILE 29 - HB VAL 87 11.96 +/- 2.71 0.486% * 0.0577% (0.06 1.0 0.02 0.02) = 0.001% QG2 VAL 62 - HB3 GLU- 75 13.32 +/- 2.09 0.281% * 0.0891% (0.09 1.0 0.02 0.02) = 0.001% HG12 ILE 68 - HB VAL 87 21.26 +/- 2.31 0.066% * 0.2269% (0.24 1.0 0.02 0.02) = 0.000% QG1 VAL 47 - HB VAL 87 15.47 +/- 2.54 0.189% * 0.0790% (0.08 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB3 GLU- 75 26.39 +/- 6.99 0.063% * 0.2370% (0.25 1.0 0.02 0.02) = 0.000% QD1 LEU 67 - HB VAL 87 15.89 +/- 1.41 0.152% * 0.0952% (0.10 1.0 0.02 0.02) = 0.000% QG2 VAL 105 - HB2 MET 118 17.41 +/- 4.69 0.597% * 0.0220% (0.02 1.0 0.02 0.02) = 0.000% QG2 VAL 105 - HB3 GLU- 75 21.42 +/- 2.11 0.063% * 0.1902% (0.20 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - HB3 GLU- 75 21.09 +/- 1.92 0.065% * 0.1725% (0.18 1.0 0.02 0.02) = 0.000% QG2 VAL 40 - HB VAL 87 16.03 +/- 1.24 0.145% * 0.0644% (0.07 1.0 0.02 0.02) = 0.000% QG2 ILE 29 - HB3 GLU- 75 15.89 +/- 1.55 0.145% * 0.0592% (0.06 1.0 0.02 0.02) = 0.000% QG2 VAL 87 - HB2 MET 118 21.39 +/- 9.45 1.115% * 0.0076% (0.01 1.0 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB3 GLU- 75 27.53 +/- 7.22 0.073% * 0.1156% (0.12 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - HB2 MET 118 17.33 +/- 4.57 0.415% * 0.0200% (0.02 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB2 MET 118 17.81 +/- 4.37 0.282% * 0.0274% (0.03 1.0 0.02 0.02) = 0.000% QG2 VAL 87 - HB3 GLU- 75 18.55 +/- 1.87 0.096% * 0.0660% (0.07 1.0 0.02 0.02) = 0.000% QG2 VAL 62 - HB VAL 87 21.00 +/- 3.13 0.071% * 0.0869% (0.09 1.0 0.02 0.02) = 0.000% QG2 VAL 80 - HB2 MET 118 22.66 +/- 8.15 0.162% * 0.0272% (0.03 1.0 0.02 0.02) = 0.000% QG2 VAL 73 - HB VAL 87 20.69 +/- 1.73 0.066% * 0.0644% (0.07 1.0 0.02 0.02) = 0.000% QD1 LEU 17 - HB2 MET 118 18.88 +/- 5.89 0.200% * 0.0210% (0.02 1.0 0.02 0.02) = 0.000% QG2 ILE 29 - HB2 MET 118 18.00 +/- 5.31 0.298% * 0.0069% (0.01 1.0 0.02 0.02) = 0.000% QG1 VAL 47 - HB2 MET 118 18.37 +/- 4.23 0.146% * 0.0094% (0.01 1.0 0.02 0.02) = 0.000% HG12 ILE 68 - HB2 MET 118 26.28 +/- 4.83 0.048% * 0.0269% (0.03 1.0 0.02 0.02) = 0.000% QG2 VAL 62 - HB2 MET 118 19.86 +/- 5.26 0.120% * 0.0103% (0.01 1.0 0.02 0.02) = 0.000% QD1 LEU 67 - HB2 MET 118 20.59 +/- 4.78 0.100% * 0.0113% (0.01 1.0 0.02 0.02) = 0.000% QG2 VAL 40 - HB2 MET 118 23.12 +/- 5.59 0.071% * 0.0076% (0.01 1.0 0.02 0.02) = 0.000% QG2 VAL 73 - HB2 MET 118 24.75 +/- 4.04 0.051% * 0.0076% (0.01 1.0 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 2061 (0.72, 1.44, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2062 (8.77, 2.05, 32.16 ppm): 12 chemical-shift based assignments, quality = 0.15, support = 3.82, residual support = 47.9: * O HN VAL 62 - HB VAL 62 3.23 +/- 0.32 68.191% * 77.5040% (0.14 10.0 3.91 50.56) = 94.404% kept HN SER 69 - HB3 GLU- 75 6.50 +/- 2.06 15.303% * 17.9044% (0.29 1.0 2.29 3.19) = 4.894% kept HN VAL 62 - HB3 GLU- 64 6.81 +/- 0.80 10.642% * 3.6368% (0.05 1.0 2.59 4.88) = 0.691% kept HN THR 95 - HB3 GLU- 75 15.08 +/- 2.01 0.824% * 0.2065% (0.38 1.0 0.02 0.02) = 0.003% HN PHE 34 - HB3 GLU- 75 17.28 +/- 1.72 0.522% * 0.2154% (0.40 1.0 0.02 0.02) = 0.002% HN VAL 62 - HB3 GLU- 75 17.37 +/- 2.04 0.531% * 0.1668% (0.31 1.0 0.02 0.02) = 0.002% HN SER 69 - HB VAL 62 14.04 +/- 3.19 1.175% * 0.0727% (0.13 1.0 0.02 0.02) = 0.002% HN PHE 34 - HB VAL 62 16.82 +/- 1.86 0.563% * 0.1001% (0.19 1.0 0.02 0.02) = 0.001% HN THR 95 - HB VAL 62 18.13 +/- 2.73 0.473% * 0.0959% (0.18 1.0 0.02 0.02) = 0.001% HN SER 69 - HB3 GLU- 64 14.94 +/- 1.54 1.074% * 0.0264% (0.05 1.0 0.02 0.02) = 0.001% HN PHE 34 - HB3 GLU- 64 20.06 +/- 2.16 0.366% * 0.0363% (0.07 1.0 0.02 0.02) = 0.000% HN THR 95 - HB3 GLU- 64 20.04 +/- 1.85 0.335% * 0.0348% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 2063 (8.60, 2.27, 32.03 ppm): 8 chemical-shift based assignments, quality = 0.645, support = 4.21, residual support = 33.6: * O HN VAL 80 - HB VAL 80 3.41 +/- 0.28 74.683% * 86.5368% (0.64 10.0 4.27 34.30) = 98.010% kept HN LYS+ 20 - HB VAL 80 7.51 +/- 1.01 8.908% * 9.8341% (0.97 1.0 1.50 0.02) = 1.329% kept HN THR 39 - HB VAL 80 6.41 +/- 0.90 12.603% * 3.4458% (0.68 1.0 0.75 0.68) = 0.659% kept HN VAL 73 - HB VAL 80 14.91 +/- 1.36 1.077% * 0.0651% (0.48 1.0 0.02 0.02) = 0.001% HN LYS+ 20 - HB3 PRO 112 18.22 +/- 5.62 1.144% * 0.0414% (0.31 1.0 0.02 0.02) = 0.001% HN THR 39 - HB3 PRO 112 22.56 +/- 6.28 0.655% * 0.0290% (0.21 1.0 0.02 0.02) = 0.000% HN VAL 80 - HB3 PRO 112 24.15 +/- 6.05 0.433% * 0.0273% (0.20 1.0 0.02 0.02) = 0.000% HN VAL 73 - HB3 PRO 112 22.08 +/- 5.51 0.498% * 0.0205% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 2066 (4.39, 2.18, 32.14 ppm): 30 chemical-shift based assignments, quality = 0.716, support = 5.39, residual support = 52.4: * O T HA PRO 104 - HB3 PRO 104 2.39 +/- 0.17 82.070% * 96.4756% (0.72 10.0 10.00 5.40 52.38) = 99.950% kept T HA PRO 112 - HB3 PRO 104 12.29 +/- 4.64 3.268% * 0.6990% (0.52 1.0 10.00 0.02 0.02) = 0.029% T HA THR 95 - HB3 PRO 104 23.32 +/- 4.82 0.434% * 1.1097% (0.82 1.0 10.00 0.02 0.02) = 0.006% HA SER 27 - HB3 PRO 104 14.74 +/- 4.69 3.006% * 0.1015% (0.75 1.0 1.00 0.02 0.02) = 0.004% HA LYS+ 60 - HB3 PRO 104 17.16 +/- 5.99 3.459% * 0.0806% (0.60 1.0 1.00 0.02 0.02) = 0.004% T HA THR 95 - HB3 GLU- 75 13.67 +/- 2.39 0.717% * 0.2291% (0.17 1.0 10.00 0.02 0.02) = 0.002% HA SER 88 - HB3 PRO 104 27.88 +/- 7.23 0.812% * 0.1317% (0.98 1.0 1.00 0.02 0.02) = 0.001% HA ASN 57 - HB3 PRO 104 16.17 +/- 4.46 0.711% * 0.1152% (0.86 1.0 1.00 0.02 0.02) = 0.001% HA TRP 51 - HB3 PRO 104 16.78 +/- 3.98 0.778% * 0.0752% (0.56 1.0 1.00 0.02 0.02) = 0.001% HA PRO 116 - HB3 PRO 104 18.05 +/- 5.06 0.513% * 0.0596% (0.44 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 26 - HB3 PRO 104 15.39 +/- 4.17 0.850% * 0.0331% (0.25 1.0 1.00 0.02 0.02) = 0.000% HA ALA 91 - HB3 PRO 104 30.29 +/- 6.40 0.200% * 0.1257% (0.93 1.0 1.00 0.02 0.02) = 0.000% HB THR 61 - HB3 PRO 104 19.54 +/- 4.70 0.472% * 0.0453% (0.34 1.0 1.00 0.02 0.02) = 0.000% T HA PRO 104 - HB3 GLU- 75 24.26 +/- 2.40 0.092% * 0.1992% (0.15 1.0 10.00 0.02 0.02) = 0.000% T HA PRO 112 - HB3 GLU- 75 25.44 +/- 5.30 0.091% * 0.1443% (0.11 1.0 10.00 0.02 0.02) = 0.000% HA ASN 57 - HB3 GLU- 75 22.96 +/- 3.76 0.408% * 0.0238% (0.18 1.0 1.00 0.02 0.02) = 0.000% HA PRO 86 - HB3 PRO 104 25.52 +/- 5.46 0.188% * 0.0499% (0.37 1.0 1.00 0.02 0.02) = 0.000% HA ALA 37 - HB3 GLU- 75 15.42 +/- 1.17 0.341% * 0.0199% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA ALA 37 - HB3 PRO 104 30.63 +/- 4.18 0.061% * 0.0965% (0.72 1.0 1.00 0.02 0.02) = 0.000% HA HIS+ 14 - HB3 PRO 104 25.98 +/- 5.55 0.133% * 0.0331% (0.25 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 60 - HB3 GLU- 75 21.91 +/- 2.82 0.230% * 0.0166% (0.12 1.0 1.00 0.02 0.02) = 0.000% HA TRP 51 - HB3 GLU- 75 19.95 +/- 1.87 0.187% * 0.0155% (0.12 1.0 1.00 0.02 0.02) = 0.000% HA SER 88 - HB3 GLU- 75 23.13 +/- 2.54 0.106% * 0.0272% (0.20 1.0 1.00 0.02 0.02) = 0.000% HA SER 27 - HB3 GLU- 75 21.97 +/- 2.13 0.131% * 0.0210% (0.16 1.0 1.00 0.02 0.02) = 0.000% HA ALA 91 - HB3 GLU- 75 24.05 +/- 2.57 0.093% * 0.0259% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA PRO 86 - HB3 GLU- 75 18.70 +/- 1.95 0.203% * 0.0103% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB THR 61 - HB3 GLU- 75 18.83 +/- 1.69 0.206% * 0.0094% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA PRO 116 - HB3 GLU- 75 28.75 +/- 6.48 0.077% * 0.0123% (0.09 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 26 - HB3 GLU- 75 23.71 +/- 2.01 0.099% * 0.0068% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA HIS+ 14 - HB3 GLU- 75 27.34 +/- 2.25 0.064% * 0.0068% (0.05 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 2067 (4.39, 1.84, 32.20 ppm): 48 chemical-shift based assignments, quality = 0.706, support = 5.34, residual support = 51.7: * O T HA PRO 104 - HB2 PRO 104 2.65 +/- 0.17 44.544% * 86.5419% (0.72 10.0 10.00 5.40 52.38) = 98.199% kept T HA LYS+ 60 - HB2 PRO 59 5.25 +/- 0.67 6.974% * 9.3174% (0.08 1.0 10.00 2.52 14.11) = 1.655% kept T HA LYS+ 60 - HB2 PRO 104 17.14 +/- 6.19 4.228% * 0.5686% (0.47 1.0 10.00 0.02 0.02) = 0.061% T HA PRO 112 - HB2 PRO 104 12.39 +/- 4.33 2.258% * 0.6555% (0.54 1.0 10.00 0.02 0.02) = 0.038% HA SER 27 - HB2 PRO 104 14.59 +/- 4.68 6.099% * 0.0742% (0.62 1.0 1.00 0.02 0.02) = 0.012% T HA PRO 104 - HB2 PRO 59 13.93 +/- 5.60 1.595% * 0.1418% (0.12 1.0 10.00 0.02 0.02) = 0.006% T HA PRO 112 - HB2 PRO 59 14.43 +/- 7.71 2.047% * 0.1074% (0.09 1.0 10.00 0.02 0.02) = 0.006% HA THR 95 - HB3 ARG+ 84 5.61 +/- 1.74 10.989% * 0.0161% (0.13 1.0 1.00 0.02 0.16) = 0.005% T HA TRP 51 - HB2 PRO 104 16.74 +/- 4.14 0.324% * 0.5261% (0.44 1.0 10.00 0.02 0.02) = 0.004% T HA THR 95 - HB2 PRO 104 23.32 +/- 4.86 0.154% * 0.9693% (0.80 1.0 10.00 0.02 0.02) = 0.004% T HA TRP 51 - HB2 PRO 59 10.79 +/- 1.91 1.267% * 0.0862% (0.07 1.0 10.00 0.02 3.22) = 0.003% HA ASN 57 - HB2 PRO 104 16.13 +/- 4.65 0.522% * 0.0998% (0.83 1.0 1.00 0.02 0.02) = 0.001% HA ASN 57 - HB2 PRO 59 7.83 +/- 1.26 2.497% * 0.0163% (0.14 1.0 1.00 0.02 0.02) = 0.001% HA PRO 116 - HB2 PRO 59 17.87 +/- 8.21 3.124% * 0.0093% (0.08 1.0 1.00 0.02 0.02) = 0.001% HA PRO 86 - HB3 ARG+ 84 6.60 +/- 0.62 3.059% * 0.0081% (0.07 1.0 1.00 0.02 0.02) = 0.001% HA SER 88 - HB2 PRO 104 27.85 +/- 7.10 0.191% * 0.1043% (0.86 1.0 1.00 0.02 0.02) = 0.001% HA PRO 116 - HB2 PRO 104 18.17 +/- 4.78 0.322% * 0.0569% (0.47 1.0 1.00 0.02 0.02) = 0.000% HA SER 88 - HB3 ARG+ 84 10.70 +/- 1.95 1.039% * 0.0174% (0.14 1.0 1.00 0.02 0.02) = 0.000% T HA THR 95 - HB2 PRO 59 21.66 +/- 2.23 0.090% * 0.1588% (0.13 1.0 10.00 0.02 0.02) = 0.000% HA2 GLY 26 - HB2 PRO 104 15.25 +/- 4.19 0.593% * 0.0214% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB THR 61 - HB2 PRO 104 19.54 +/- 4.77 0.359% * 0.0300% (0.25 1.0 1.00 0.02 0.02) = 0.000% HA ALA 91 - HB3 ARG+ 84 12.77 +/- 1.74 0.480% * 0.0161% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA ALA 37 - HB3 ARG+ 84 12.08 +/- 2.18 0.644% * 0.0116% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB THR 61 - HB2 PRO 59 8.98 +/- 1.06 1.327% * 0.0049% (0.04 1.0 1.00 0.02 0.14) = 0.000% HA ALA 91 - HB2 PRO 104 30.24 +/- 6.19 0.064% * 0.0969% (0.80 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - HB2 PRO 59 10.18 +/- 2.38 2.104% * 0.0027% (0.02 1.0 1.00 0.02 0.27) = 0.000% HA PRO 86 - HB2 PRO 104 25.51 +/- 5.46 0.108% * 0.0485% (0.40 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - HB2 PRO 104 17.17 +/- 3.81 0.281% * 0.0167% (0.14 1.0 1.00 0.02 0.02) = 0.000% HA SER 27 - HB2 PRO 59 16.08 +/- 2.91 0.340% * 0.0122% (0.10 1.0 1.00 0.02 0.02) = 0.000% HA PRO 116 - HB3 ARG+ 84 26.33 +/-10.60 0.366% * 0.0095% (0.08 1.0 1.00 0.02 0.02) = 0.000% HA HIS+ 14 - HB2 PRO 104 25.92 +/- 5.48 0.093% * 0.0334% (0.28 1.0 1.00 0.02 0.02) = 0.000% HA ALA 37 - HB2 PRO 104 30.69 +/- 4.52 0.034% * 0.0699% (0.58 1.0 1.00 0.02 0.02) = 0.000% HA SER 27 - HB3 ARG+ 84 18.50 +/- 2.23 0.151% * 0.0124% (0.10 1.0 1.00 0.02 0.02) = 0.000% HA TRP 51 - HB3 ARG+ 84 17.56 +/- 1.64 0.175% * 0.0088% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 26 - HB2 PRO 59 15.36 +/- 3.00 0.425% * 0.0035% (0.03 1.0 1.00 0.02 0.02) = 0.000% HA ASN 57 - HB3 ARG+ 84 24.16 +/- 3.35 0.074% * 0.0166% (0.14 1.0 1.00 0.02 0.02) = 0.000% HA PRO 112 - HB3 ARG+ 84 24.69 +/- 6.69 0.110% * 0.0109% (0.09 1.0 1.00 0.02 0.02) = 0.000% HA PRO 104 - HB3 ARG+ 84 26.16 +/- 4.44 0.069% * 0.0144% (0.12 1.0 1.00 0.02 0.02) = 0.000% HA HIS+ 14 - HB3 ARG+ 84 18.53 +/- 2.34 0.151% * 0.0056% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA SER 88 - HB2 PRO 59 27.57 +/- 3.12 0.048% * 0.0171% (0.14 1.0 1.00 0.02 0.02) = 0.000% HA ALA 37 - HB2 PRO 59 24.04 +/- 2.40 0.064% * 0.0115% (0.09 1.0 1.00 0.02 0.02) = 0.000% HA ALA 91 - HB2 PRO 59 28.88 +/- 3.03 0.041% * 0.0159% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA PRO 86 - HB2 PRO 59 24.72 +/- 2.99 0.068% * 0.0079% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 60 - HB3 ARG+ 84 25.37 +/- 1.85 0.055% * 0.0095% (0.08 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - HB3 ARG+ 84 17.22 +/- 1.52 0.188% * 0.0028% (0.02 1.0 1.00 0.02 0.02) = 0.000% HA HIS+ 14 - HB2 PRO 59 23.59 +/- 2.80 0.075% * 0.0055% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 26 - HB3 ARG+ 84 20.43 +/- 2.10 0.110% * 0.0036% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB THR 61 - HB3 ARG+ 84 23.46 +/- 2.60 0.077% * 0.0050% (0.04 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 2068 (3.86, 2.32, 32.16 ppm): 30 chemical-shift based assignments, quality = 0.327, support = 3.86, residual support = 23.1: O T HD2 PRO 86 - HB3 PRO 86 4.01 +/- 0.19 19.706% * 42.9236% (0.25 10.0 10.00 4.08 30.28) = 59.958% kept O T HD2 PRO 116 - HB3 PRO 116 3.62 +/- 0.21 27.011% * 10.7978% (0.06 10.0 10.00 4.58 22.41) = 20.674% kept HB2 SER 85 - HB3 PRO 86 6.67 +/- 0.63 4.827% * 27.2349% (0.97 1.0 1.00 3.23 1.41) = 9.319% kept HB3 SER 88 - HB3 PRO 86 6.16 +/- 1.26 7.787% * 13.1053% (0.99 1.0 1.00 1.54 0.02) = 7.233% kept HA LYS+ 117 - HB3 PRO 116 5.18 +/- 0.53 10.863% * 2.3602% (0.11 1.0 1.00 2.56 8.93) = 1.817% kept HA2 GLY 114 - HB3 PRO 116 5.30 +/- 0.56 9.233% * 1.2657% (0.20 1.0 1.00 0.75 4.67) = 0.828% kept T HD2 PRO 116 - HB3 PRO 86 24.20 +/-10.67 1.555% * 0.5313% (0.31 1.0 10.00 0.02 0.02) = 0.059% T HD3 PRO 35 - HB3 PRO 86 14.80 +/- 4.00 0.863% * 0.6461% (0.37 1.0 10.00 0.02 0.02) = 0.040% HA2 GLY 114 - HB3 PRO 86 24.67 +/-10.12 1.608% * 0.1661% (0.96 1.0 1.00 0.02 0.02) = 0.019% HA LYS+ 117 - HB3 PRO 86 24.97 +/-12.05 2.171% * 0.0906% (0.52 1.0 1.00 0.02 0.02) = 0.014% T HD3 PRO 35 - HB3 PRO 116 23.28 +/- 9.77 1.291% * 0.1313% (0.08 1.0 10.00 0.02 0.02) = 0.012% T HD2 PRO 86 - HB3 PRO 116 24.80 +/-11.24 1.041% * 0.0872% (0.05 1.0 10.00 0.02 0.02) = 0.006% HB3 SER 27 - HB3 PRO 86 16.20 +/- 4.03 0.499% * 0.1378% (0.80 1.0 1.00 0.02 0.02) = 0.005% HB3 SER 88 - HB3 PRO 116 26.51 +/-10.64 1.555% * 0.0347% (0.20 1.0 1.00 0.02 0.02) = 0.004% HB2 SER 85 - HB3 PRO 116 23.55 +/- 9.97 1.240% * 0.0343% (0.20 1.0 1.00 0.02 0.02) = 0.003% HA GLU- 45 - HB2 GLU- 64 10.06 +/- 2.14 2.986% * 0.0074% (0.04 1.0 1.00 0.02 0.02) = 0.002% HA2 GLY 114 - HB2 GLU- 64 17.29 +/- 7.83 2.068% * 0.0093% (0.05 1.0 1.00 0.02 0.02) = 0.001% HA GLU- 45 - HB3 PRO 86 22.05 +/- 2.90 0.142% * 0.1316% (0.76 1.0 1.00 0.02 0.02) = 0.001% HB3 SER 77 - HB3 PRO 86 22.84 +/- 0.89 0.107% * 0.1661% (0.96 1.0 1.00 0.02 0.02) = 0.001% HB3 SER 27 - HB3 PRO 116 21.30 +/- 6.37 0.495% * 0.0280% (0.16 1.0 1.00 0.02 0.02) = 0.001% HA GLU- 45 - HB3 PRO 116 19.88 +/- 7.38 0.494% * 0.0267% (0.15 1.0 1.00 0.02 0.02) = 0.001% HD2 PRO 116 - HB2 GLU- 64 17.90 +/- 7.52 1.160% * 0.0030% (0.02 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 77 - HB3 PRO 116 30.97 +/- 6.89 0.062% * 0.0338% (0.20 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 117 - HB2 GLU- 64 20.73 +/- 7.01 0.368% * 0.0051% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 27 - HB2 GLU- 64 19.18 +/- 2.81 0.227% * 0.0077% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 77 - HB2 GLU- 64 21.59 +/- 2.85 0.180% * 0.0093% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 85 - HB2 GLU- 64 22.94 +/- 1.83 0.111% * 0.0095% (0.05 1.0 1.00 0.02 0.02) = 0.000% HD3 PRO 35 - HB2 GLU- 64 20.19 +/- 2.66 0.195% * 0.0036% (0.02 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 88 - HB2 GLU- 64 28.51 +/- 3.26 0.063% * 0.0096% (0.06 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 86 - HB2 GLU- 64 24.85 +/- 2.37 0.091% * 0.0024% (0.01 1.0 1.00 0.02 0.02) = 0.000% Reference assignment not found: HD3 PRO 86 - HB3 PRO 86 Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 2069 (3.86, 1.97, 32.17 ppm): 40 chemical-shift based assignments, quality = 0.26, support = 3.39, residual support = 25.7: O HD2 PRO 86 - HB2 PRO 86 3.69 +/- 0.25 21.131% * 50.5886% (0.19 10.0 3.68 30.28) = 79.443% kept HB2 SER 85 - HB2 PRO 86 6.55 +/- 0.53 4.020% * 27.8081% (0.83 1.0 2.54 1.41) = 8.309% kept * O HD2 PRO 116 - HB2 PRO 116 4.04 +/- 0.21 17.025% * 4.9743% (0.02 10.0 2.87 22.41) = 6.294% kept HB3 SER 88 - HB2 PRO 86 7.25 +/- 1.43 4.438% * 13.1550% (0.84 1.0 1.18 0.02) = 4.339% kept HA LYS+ 117 - HB2 PRO 116 4.15 +/- 0.56 16.243% * 0.8106% (0.04 1.0 1.60 8.93) = 0.979% kept HB3 SER 77 - HB2 GLU- 75 4.75 +/- 1.54 15.774% * 0.2789% (0.21 1.0 0.10 0.02) = 0.327% kept HA2 GLY 114 - HB2 PRO 116 6.10 +/- 0.48 5.178% * 0.6344% (0.06 1.0 0.75 4.67) = 0.244% kept HA2 GLY 114 - HB2 PRO 86 24.41 +/- 9.86 1.047% * 0.2149% (0.81 1.0 0.02 0.02) = 0.017% HA LYS+ 117 - HB2 PRO 86 24.86 +/-11.73 1.434% * 0.1286% (0.49 1.0 0.02 0.02) = 0.014% HD2 PRO 116 - HB2 PRO 86 23.96 +/-10.42 1.386% * 0.0632% (0.24 1.0 0.02 0.02) = 0.007% HB3 SER 27 - HB2 PRO 86 16.08 +/- 4.05 0.415% * 0.1737% (0.66 1.0 0.02 0.02) = 0.005% HD3 PRO 35 - HB2 PRO 86 14.12 +/- 4.06 0.804% * 0.0775% (0.29 1.0 0.02 0.02) = 0.005% HB3 SER 77 - HB VAL 73 11.82 +/- 1.19 0.804% * 0.0388% (0.15 1.0 0.02 0.02) = 0.002% HB2 SER 85 - HB2 PRO 116 23.30 +/-10.21 1.450% * 0.0173% (0.07 1.0 0.02 0.02) = 0.002% HA GLU- 45 - HB2 PRO 86 21.18 +/- 3.01 0.144% * 0.1650% (0.62 1.0 0.02 0.02) = 0.002% HB3 SER 77 - HB2 PRO 86 21.80 +/- 1.13 0.104% * 0.2149% (0.81 1.0 0.02 0.02) = 0.002% HB2 SER 85 - HB2 GLU- 75 16.44 +/- 2.61 0.341% * 0.0579% (0.22 1.0 0.02 0.02) = 0.001% HB3 SER 88 - HB2 PRO 116 26.24 +/-10.78 0.982% * 0.0175% (0.07 1.0 0.02 0.02) = 0.001% HA GLU- 45 - HB2 GLU- 75 15.66 +/- 1.61 0.356% * 0.0436% (0.16 1.0 0.02 0.02) = 0.001% HD3 PRO 35 - HB2 PRO 116 23.02 +/-10.02 2.026% * 0.0061% (0.02 1.0 0.02 0.02) = 0.001% HA GLU- 45 - HB VAL 73 14.97 +/- 1.15 0.340% * 0.0298% (0.11 1.0 0.02 0.02) = 0.001% HB2 SER 85 - HB VAL 73 18.08 +/- 2.31 0.245% * 0.0396% (0.15 1.0 0.02 0.02) = 0.001% HB3 SER 27 - HB2 PRO 116 21.31 +/- 6.70 0.632% * 0.0137% (0.05 1.0 0.02 0.02) = 0.001% HA2 GLY 114 - HB VAL 73 24.00 +/- 5.22 0.177% * 0.0388% (0.15 1.0 0.02 0.02) = 0.001% HA GLU- 45 - HB2 PRO 116 19.84 +/- 7.36 0.470% * 0.0130% (0.05 1.0 0.02 0.02) = 0.000% HB3 SER 88 - HB2 GLU- 75 23.70 +/- 2.95 0.098% * 0.0588% (0.22 1.0 0.02 0.02) = 0.000% HD2 PRO 86 - HB2 PRO 116 24.45 +/-11.57 1.386% * 0.0040% (0.02 1.0 0.02 0.02) = 0.000% HD3 PRO 35 - HB2 GLU- 75 17.54 +/- 1.74 0.221% * 0.0205% (0.08 1.0 0.02 0.02) = 0.000% HB3 SER 27 - HB VAL 73 20.68 +/- 2.17 0.142% * 0.0313% (0.12 1.0 0.02 0.02) = 0.000% HB3 SER 27 - HB2 GLU- 75 23.59 +/- 2.08 0.091% * 0.0459% (0.17 1.0 0.02 0.02) = 0.000% HA2 GLY 114 - HB2 GLU- 75 27.56 +/- 5.76 0.068% * 0.0568% (0.21 1.0 0.02 0.02) = 0.000% HB3 SER 88 - HB VAL 73 25.67 +/- 3.20 0.079% * 0.0402% (0.15 1.0 0.02 0.02) = 0.000% HA LYS+ 117 - HB2 GLU- 75 29.14 +/- 7.11 0.090% * 0.0340% (0.13 1.0 0.02 0.02) = 0.000% HD2 PRO 86 - HB2 GLU- 75 17.79 +/- 2.19 0.229% * 0.0134% (0.05 1.0 0.02 0.02) = 0.000% HA LYS+ 117 - HB VAL 73 26.74 +/- 5.08 0.092% * 0.0232% (0.09 1.0 0.02 0.02) = 0.000% HD3 PRO 35 - HB VAL 73 20.37 +/- 1.83 0.140% * 0.0140% (0.05 1.0 0.02 0.02) = 0.000% HD2 PRO 116 - HB VAL 73 24.53 +/- 4.67 0.126% * 0.0114% (0.04 1.0 0.02 0.02) = 0.000% HD2 PRO 86 - HB VAL 73 20.09 +/- 1.70 0.148% * 0.0091% (0.03 1.0 0.02 0.02) = 0.000% HD2 PRO 116 - HB2 GLU- 75 27.73 +/- 5.68 0.069% * 0.0167% (0.06 1.0 0.02 0.02) = 0.000% HB3 SER 77 - HB2 PRO 116 30.86 +/- 6.92 0.057% * 0.0169% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 2070 (3.76, 2.18, 32.19 ppm): 4 chemical-shift based assignments, quality = 0.663, support = 5.07, residual support = 52.4: * O HD3 PRO 104 - HB3 PRO 104 3.70 +/- 0.21 95.369% * 99.9116% (0.66 10.0 5.07 52.38) = 99.999% kept HA LEU 43 - HB3 PRO 104 21.42 +/- 3.51 0.788% * 0.0546% (0.36 1.0 0.02 0.02) = 0.000% HA LEU 43 - HB3 GLU- 75 12.28 +/- 1.39 3.432% * 0.0119% (0.08 1.0 0.02 0.02) = 0.000% HD3 PRO 104 - HB3 GLU- 75 24.14 +/- 2.52 0.412% * 0.0218% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.01 A, kept. Peak 2071 (3.62, 1.85, 32.26 ppm): 3 chemical-shift based assignments, quality = 0.746, support = 0.02, residual support = 0.02: HD2 PRO 112 - HB2 PRO 104 11.31 +/- 4.40 48.233% * 72.1251% (0.87 0.02 0.02) = 82.100% kept HD2 PRO 112 - HB2 PRO 59 14.88 +/- 6.64 31.064% * 17.5070% (0.21 0.02 0.02) = 12.834% kept HD2 PRO 112 - HB3 ARG+ 84 24.40 +/- 6.71 20.703% * 10.3679% (0.12 0.02 0.02) = 5.066% kept Distance limit 4.01 A violated in 18 structures by 5.73 A, eliminated. Peak unassigned. Peak 2072 (3.44, 2.06, 32.18 ppm): 18 chemical-shift based assignments, quality = 0.294, support = 2.24, residual support = 48.5: * O T HA VAL 62 - HB VAL 62 2.45 +/- 0.29 72.109% * 57.2275% (0.29 10.0 10.00 2.31 50.56) = 94.512% kept T HA VAL 40 - HB3 GLU- 75 7.49 +/- 0.99 5.819% * 40.9161% (0.41 1.0 10.00 1.01 13.03) = 5.453% kept T HA VAL 40 - HB VAL 62 10.68 +/- 2.69 1.239% * 0.4623% (0.23 1.0 10.00 0.02 0.02) = 0.013% T HA VAL 62 - HB3 GLU- 75 16.00 +/- 2.15 0.339% * 0.9996% (0.50 1.0 10.00 0.02 0.02) = 0.008% HA VAL 80 - HB3 GLU- 75 8.96 +/- 1.58 2.909% * 0.0771% (0.39 1.0 1.00 0.02 0.02) = 0.005% HA ILE 48 - HB VAL 62 7.27 +/- 1.16 4.384% * 0.0441% (0.22 1.0 1.00 0.02 20.81) = 0.004% HA1 GLY 71 - HB3 GLU- 75 11.11 +/- 1.87 1.599% * 0.0311% (0.16 1.0 1.00 0.02 0.02) = 0.001% HA VAL 62 - HB3 GLU- 64 6.08 +/- 0.75 5.560% * 0.0078% (0.04 1.0 1.00 0.02 4.88) = 0.001% HA ILE 48 - HB3 GLU- 64 8.13 +/- 1.85 3.836% * 0.0060% (0.03 1.0 1.00 0.02 1.39) = 0.001% HA ILE 48 - HB3 GLU- 75 18.44 +/- 2.17 0.246% * 0.0771% (0.39 1.0 1.00 0.02 0.02) = 0.000% HA VAL 80 - HB VAL 62 15.49 +/- 2.50 0.356% * 0.0441% (0.22 1.0 1.00 0.02 0.02) = 0.000% HD3 PRO 31 - HB3 GLU- 75 23.77 +/- 2.64 0.138% * 0.0452% (0.23 1.0 1.00 0.02 0.02) = 0.000% HD3 PRO 31 - HB VAL 62 19.11 +/- 2.41 0.202% * 0.0259% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 71 - HB VAL 62 18.38 +/- 2.93 0.233% * 0.0178% (0.09 1.0 1.00 0.02 0.02) = 0.000% HA VAL 40 - HB3 GLU- 64 14.36 +/- 1.66 0.449% * 0.0063% (0.03 1.0 1.00 0.02 0.02) = 0.000% HA VAL 80 - HB3 GLU- 64 18.70 +/- 1.74 0.194% * 0.0060% (0.03 1.0 1.00 0.02 0.02) = 0.000% HD3 PRO 31 - HB3 GLU- 64 19.96 +/- 2.21 0.168% * 0.0035% (0.02 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 71 - HB3 GLU- 64 17.66 +/- 1.62 0.220% * 0.0024% (0.01 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 2080 (2.61, 2.61, 32.16 ppm): 1 diagonal assignment: * HG2 MET 118 - HG2 MET 118 (0.25) kept Peak 2084 (2.50, 2.49, 32.19 ppm): 2 diagonal assignments: * HG3 MET 118 - HG3 MET 118 (0.23) kept HB3 PRO 59 - HB3 PRO 59 (0.12) kept Peak 2089 (1.98, 1.97, 32.25 ppm): 1 diagonal assignment: HB2 PRO 86 - HB2 PRO 86 (0.77) kept Reference assignment not found: HB2 PRO 116 - HB2 PRO 116 Peak 2095 (2.18, 1.84, 32.19 ppm): 24 chemical-shift based assignments, quality = 0.717, support = 3.83, residual support = 52.3: * O T HB3 PRO 104 - HB2 PRO 104 1.75 +/- 0.00 62.396% * 65.4622% (0.78 10.0 10.00 3.97 52.38) = 84.061% kept O HG2 PRO 104 - HB2 PRO 104 2.46 +/- 0.24 24.025% * 31.8639% (0.38 10.0 1.00 3.15 52.38) = 15.755% kept HG2 PRO 112 - HB2 PRO 104 11.41 +/- 4.66 4.676% * 1.8471% (0.77 1.0 1.00 0.58 0.02) = 0.178% kept T HB3 PRO 104 - HB2 PRO 59 14.11 +/- 5.95 1.460% * 0.1233% (0.15 1.0 10.00 0.02 0.02) = 0.004% HG2 GLN 102 - HB2 PRO 104 8.59 +/- 1.95 0.937% * 0.0604% (0.72 1.0 1.00 0.02 0.02) = 0.001% HB VAL 99 - HB2 PRO 104 13.30 +/- 3.52 0.478% * 0.0653% (0.78 1.0 1.00 0.02 0.02) = 0.001% HG2 GLN 102 - HB2 PRO 59 10.16 +/- 4.99 2.266% * 0.0114% (0.14 1.0 1.00 0.02 0.02) = 0.001% HB VAL 99 - HB2 PRO 59 10.46 +/- 2.72 0.652% * 0.0123% (0.15 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 104 - HB2 PRO 59 13.82 +/- 5.92 1.146% * 0.0060% (0.07 1.0 1.00 0.02 0.02) = 0.000% T HB3 GLU- 75 - HB2 PRO 59 20.37 +/- 3.76 0.160% * 0.0393% (0.05 1.0 10.00 0.02 0.02) = 0.000% HG2 PRO 112 - HB2 PRO 59 13.86 +/- 7.23 0.479% * 0.0121% (0.14 1.0 1.00 0.02 0.02) = 0.000% T HB3 GLU- 75 - HB3 ARG+ 84 13.97 +/- 2.33 0.199% * 0.0288% (0.03 1.0 10.00 0.02 0.02) = 0.000% HB2 ASP- 82 - HB3 ARG+ 84 8.37 +/- 0.69 0.626% * 0.0086% (0.10 1.0 1.00 0.02 1.64) = 0.000% T HB3 GLU- 75 - HB2 PRO 104 24.74 +/- 3.01 0.026% * 0.2084% (0.25 1.0 10.00 0.02 0.02) = 0.000% T HB3 PRO 104 - HB3 ARG+ 84 26.51 +/- 5.02 0.033% * 0.0905% (0.11 1.0 10.00 0.02 0.02) = 0.000% HB2 ASP- 82 - HB2 PRO 104 25.74 +/- 3.82 0.025% * 0.0619% (0.74 1.0 1.00 0.02 0.02) = 0.000% HG2 MET 126 - HB2 PRO 104 28.42 +/- 7.04 0.026% * 0.0423% (0.50 1.0 1.00 0.02 0.02) = 0.000% HB VAL 99 - HB3 ARG+ 84 15.98 +/- 1.07 0.087% * 0.0090% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG2 MET 126 - HB2 PRO 59 28.64 +/- 9.40 0.085% * 0.0080% (0.10 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 ARG+ 84 23.54 +/- 6.57 0.066% * 0.0089% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 82 - HB2 PRO 59 22.66 +/- 2.40 0.033% * 0.0117% (0.14 1.0 1.00 0.02 0.02) = 0.000% HG2 MET 126 - HB3 ARG+ 84 33.12 +/-13.05 0.064% * 0.0059% (0.07 1.0 1.00 0.02 0.02) = 0.000% HG2 GLN 102 - HB3 ARG+ 84 23.60 +/- 2.18 0.028% * 0.0084% (0.10 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 104 - HB3 ARG+ 84 26.33 +/- 4.57 0.029% * 0.0044% (0.05 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.48 A violated in 0 structures by 0.00 A, kept. Peak 2097 (1.89, 1.89, 32.31 ppm): 2 diagonal assignments: * HB2 PRO 112 - HB2 PRO 112 (0.59) kept HB3 ARG+ 84 - HB3 ARG+ 84 (0.04) kept Peak 2098 (1.85, 2.18, 32.17 ppm): 22 chemical-shift based assignments, quality = 0.971, support = 3.97, residual support = 52.4: * O HB2 PRO 104 - HB3 PRO 104 1.75 +/- 0.00 77.738% * 99.2170% (0.97 10.0 3.97 52.38) = 99.990% kept HB3 LYS+ 60 - HB3 PRO 104 17.70 +/- 6.33 2.931% * 0.0966% (0.95 1.0 0.02 0.02) = 0.004% HB3 LYS+ 72 - HB3 GLU- 75 6.05 +/- 1.99 10.411% * 0.0213% (0.21 1.0 0.02 0.02) = 0.003% HD2 PRO 59 - HB3 PRO 104 14.50 +/- 4.48 0.696% * 0.0947% (0.93 1.0 0.02 0.02) = 0.001% HB2 PRO 59 - HB3 PRO 104 14.11 +/- 5.95 1.861% * 0.0341% (0.33 1.0 0.02 0.02) = 0.001% HB2 LYS+ 66 - HB3 GLU- 75 10.75 +/- 2.26 2.764% * 0.0149% (0.15 1.0 0.02 0.02) = 0.001% HG2 PRO 112 - HB3 PRO 104 11.44 +/- 4.88 1.787% * 0.0183% (0.18 1.0 0.02 0.02) = 0.000% HB VAL 94 - HB3 PRO 104 23.57 +/- 5.86 0.275% * 0.0966% (0.95 1.0 0.02 0.02) = 0.000% HD3 PRO 52 - HB3 PRO 104 16.66 +/- 4.14 0.271% * 0.0449% (0.44 1.0 0.02 0.02) = 0.000% HB2 LYS+ 66 - HB3 PRO 104 16.75 +/- 3.76 0.143% * 0.0688% (0.67 1.0 0.02 0.02) = 0.000% HB3 LYS+ 72 - HB3 PRO 104 21.40 +/- 3.07 0.055% * 0.0981% (0.96 1.0 0.02 0.02) = 0.000% HD2 PRO 59 - HB3 GLU- 75 19.79 +/- 3.42 0.212% * 0.0205% (0.20 1.0 0.02 0.02) = 0.000% HB3 ARG+ 84 - HB3 GLU- 75 13.97 +/- 2.33 0.241% * 0.0106% (0.10 1.0 0.02 0.02) = 0.000% HB3 ARG+ 84 - HB3 PRO 104 26.51 +/- 5.02 0.041% * 0.0487% (0.48 1.0 0.02 0.02) = 0.000% HB VAL 94 - HB3 GLU- 75 17.97 +/- 2.25 0.092% * 0.0210% (0.21 1.0 0.02 0.02) = 0.000% HG3 LYS+ 120 - HB3 PRO 104 24.17 +/- 5.85 0.072% * 0.0250% (0.24 1.0 0.02 0.02) = 0.000% HB2 PRO 59 - HB3 GLU- 75 20.37 +/- 3.76 0.202% * 0.0074% (0.07 1.0 0.02 0.02) = 0.000% HB3 LYS+ 60 - HB3 GLU- 75 21.41 +/- 2.91 0.067% * 0.0210% (0.21 1.0 0.02 0.02) = 0.000% HB2 PRO 104 - HB3 GLU- 75 24.74 +/- 3.01 0.032% * 0.0215% (0.21 1.0 0.02 0.02) = 0.000% HD3 PRO 52 - HB3 GLU- 75 21.25 +/- 2.01 0.051% * 0.0097% (0.10 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 GLU- 75 24.32 +/- 4.65 0.035% * 0.0040% (0.04 1.0 0.02 0.02) = 0.000% HG3 LYS+ 120 - HB3 GLU- 75 31.95 +/- 8.09 0.023% * 0.0054% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 2.44 A violated in 0 structures by 0.00 A, kept. Peak 2101 (0.92, 2.27, 32.00 ppm): 28 chemical-shift based assignments, quality = 0.791, support = 2.99, residual support = 34.3: * O QG2 VAL 80 - HB VAL 80 2.13 +/- 0.01 39.816% * 81.6061% (0.92 10.0 2.91 34.30) = 82.556% kept O QG1 VAL 80 - HB VAL 80 2.12 +/- 0.01 40.839% * 16.7343% (0.19 10.0 3.40 34.30) = 17.364% kept QG2 VAL 40 - HB VAL 80 5.81 +/- 0.90 2.920% * 0.9652% (0.46 1.0 0.47 0.02) = 0.072% QD1 LEU 17 - HB VAL 80 7.43 +/- 1.53 1.559% * 0.0445% (0.50 1.0 0.02 0.02) = 0.002% QG2 VAL 105 - HB3 PRO 112 9.38 +/- 4.32 4.042% * 0.0133% (0.15 1.0 0.02 0.02) = 0.001% QD1 LEU 67 - HB VAL 80 8.21 +/- 1.33 0.877% * 0.0547% (0.62 1.0 0.02 0.02) = 0.001% QG1 VAL 105 - HB3 PRO 112 9.18 +/- 4.52 3.401% * 0.0114% (0.13 1.0 0.02 0.02) = 0.001% QD1 LEU 17 - HB3 PRO 112 14.64 +/- 5.48 1.851% * 0.0123% (0.14 1.0 0.02 0.02) = 0.001% HG3 LYS+ 110 - HB3 PRO 112 8.68 +/- 1.43 1.032% * 0.0210% (0.24 1.0 0.02 0.26) = 0.001% QG1 VAL 47 - HB VAL 80 10.16 +/- 1.07 0.408% * 0.0479% (0.54 1.0 0.02 0.02) = 0.000% QG2 VAL 87 - HB VAL 80 11.18 +/- 1.64 0.358% * 0.0412% (0.46 1.0 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB VAL 80 23.45 +/- 9.22 0.172% * 0.0614% (0.69 1.0 0.02 0.02) = 0.000% HG12 ILE 68 - HB VAL 80 14.06 +/- 1.11 0.149% * 0.0706% (0.80 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB VAL 80 24.32 +/- 7.34 0.093% * 0.0758% (0.85 1.0 0.02 0.02) = 0.000% QG1 VAL 47 - HB3 PRO 112 12.41 +/- 4.42 0.484% * 0.0133% (0.15 1.0 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB3 PRO 112 14.16 +/- 2.78 0.258% * 0.0170% (0.19 1.0 0.02 0.02) = 0.000% HG12 ILE 68 - HB3 PRO 112 17.93 +/- 5.87 0.181% * 0.0196% (0.22 1.0 0.02 0.02) = 0.000% QG2 VAL 80 - HB3 PRO 112 20.08 +/- 5.70 0.156% * 0.0226% (0.25 1.0 0.02 0.02) = 0.000% QG2 VAL 62 - HB VAL 80 13.14 +/- 2.08 0.210% * 0.0167% (0.19 1.0 0.02 0.02) = 0.000% QD1 LEU 67 - HB3 PRO 112 14.76 +/- 4.26 0.196% * 0.0152% (0.17 1.0 0.02 0.02) = 0.000% QG2 VAL 105 - HB VAL 80 21.13 +/- 2.91 0.051% * 0.0479% (0.54 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - HB VAL 80 20.84 +/- 3.00 0.058% * 0.0412% (0.46 1.0 0.02 0.02) = 0.000% QG2 VAL 73 - HB VAL 80 12.95 +/- 1.26 0.207% * 0.0114% (0.13 1.0 0.02 0.02) = 0.000% QG2 VAL 87 - HB3 PRO 112 19.82 +/- 5.98 0.135% * 0.0114% (0.13 1.0 0.02 0.02) = 0.000% QG2 VAL 62 - HB3 PRO 112 15.52 +/- 4.51 0.247% * 0.0046% (0.05 1.0 0.02 0.02) = 0.000% QG2 VAL 40 - HB3 PRO 112 18.63 +/- 4.37 0.081% * 0.0114% (0.13 1.0 0.02 0.02) = 0.000% QG1 VAL 80 - HB3 PRO 112 18.66 +/- 4.97 0.111% * 0.0046% (0.05 1.0 0.02 0.02) = 0.000% QG2 VAL 73 - HB3 PRO 112 18.50 +/- 4.85 0.110% * 0.0032% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 2102 (8.59, 1.96, 31.75 ppm): 8 chemical-shift based assignments, quality = 0.652, support = 3.29, residual support = 41.1: * O HN VAL 73 - HB VAL 73 2.62 +/- 0.17 89.927% * 99.3970% (0.65 10.0 3.29 41.14) = 99.992% kept HN VAL 73 - HB2 GLU- 75 7.58 +/- 0.58 4.122% * 0.0487% (0.32 1.0 0.02 0.15) = 0.002% HN VAL 80 - HB2 GLU- 75 9.24 +/- 1.31 2.397% * 0.0593% (0.39 1.0 0.02 0.02) = 0.002% HN LYS+ 20 - HB VAL 73 14.80 +/- 1.90 0.720% * 0.1255% (0.82 1.0 0.02 0.02) = 0.001% HN THR 39 - HB2 GLU- 75 11.44 +/- 0.65 1.125% * 0.0616% (0.40 1.0 0.02 0.02) = 0.001% HN VAL 80 - HB VAL 73 14.44 +/- 1.08 0.564% * 0.1209% (0.79 1.0 0.02 0.02) = 0.001% HN THR 39 - HB VAL 73 15.10 +/- 0.91 0.495% * 0.1255% (0.82 1.0 0.02 0.02) = 0.001% HN LYS+ 20 - HB2 GLU- 75 14.48 +/- 1.74 0.651% * 0.0616% (0.40 1.0 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 2104 (4.29, 2.24, 32.00 ppm): 39 chemical-shift based assignments, quality = 0.216, support = 5.01, residual support = 138.0: O HA PRO 52 - HB2 PRO 52 2.32 +/- 0.09 39.143% * 95.2501% (0.22 10.0 5.04 138.80) = 99.444% kept HA ARG+ 84 - HB VAL 80 4.64 +/- 0.96 10.884% * 0.9209% (0.14 1.0 0.31 1.27) = 0.267% kept HA GLU- 56 - HB2 PRO 52 8.79 +/- 2.98 13.328% * 0.5953% (0.11 1.0 0.24 0.02) = 0.212% kept HA ILE 29 - HB2 PRO 52 6.87 +/- 1.70 3.172% * 0.1539% (0.35 1.0 0.02 22.18) = 0.013% HB3 CYS 121 - HB2 PRO 52 19.72 +/- 8.73 1.991% * 0.2201% (0.50 1.0 0.02 0.02) = 0.012% HA VAL 122 - HB2 PRO 52 18.60 +/- 8.89 2.153% * 0.1539% (0.35 1.0 0.02 0.10) = 0.009% HA ASP- 36 - HB VAL 80 7.05 +/- 1.50 1.971% * 0.1572% (0.36 1.0 0.02 0.02) = 0.008% HA VAL 94 - HB VAL 80 7.96 +/- 2.36 3.605% * 0.0652% (0.15 1.0 0.02 0.02) = 0.006% HA THR 106 - HB2 PRO 52 16.56 +/- 4.44 0.911% * 0.2401% (0.55 1.0 0.02 0.02) = 0.006% HA ALA 93 - HB VAL 80 10.66 +/- 3.60 2.478% * 0.0652% (0.15 1.0 0.02 0.02) = 0.004% HA CYS 121 - HB2 PRO 52 20.12 +/- 8.28 0.606% * 0.2449% (0.56 1.0 0.02 0.02) = 0.004% HA ASP- 36 - HB3 PRO 112 25.00 +/- 8.84 2.748% * 0.0274% (0.06 1.0 0.02 0.02) = 0.002% HA THR 106 - HB3 PRO 112 11.23 +/- 3.85 2.313% * 0.0261% (0.06 1.0 0.02 1.05) = 0.002% HA SER 85 - HB VAL 80 8.66 +/- 1.35 1.009% * 0.0595% (0.14 1.0 0.02 0.02) = 0.002% HB3 CYS 121 - HB3 PRO 112 14.22 +/- 4.52 2.308% * 0.0240% (0.05 1.0 0.02 0.02) = 0.001% HA PRO 52 - HB3 PRO 112 14.57 +/- 6.78 3.537% * 0.0104% (0.02 1.0 0.02 0.02) = 0.001% HA LEU 90 - HB VAL 80 13.69 +/- 2.63 0.312% * 0.1089% (0.25 1.0 0.02 0.02) = 0.001% HA VAL 122 - HB VAL 80 25.92 +/-10.46 0.206% * 0.0962% (0.22 1.0 0.02 0.02) = 0.001% HA GLU- 56 - HB3 PRO 112 14.67 +/- 7.27 3.461% * 0.0055% (0.01 1.0 0.02 0.02) = 0.001% HA CYS 121 - HB VAL 80 26.48 +/-10.60 0.114% * 0.1530% (0.35 1.0 0.02 0.02) = 0.000% HA ILE 29 - HB VAL 80 14.34 +/- 1.03 0.180% * 0.0962% (0.22 1.0 0.02 0.02) = 0.000% HA LEU 90 - HB2 PRO 52 19.71 +/- 3.09 0.091% * 0.1743% (0.40 1.0 0.02 0.02) = 0.000% HB3 CYS 121 - HB VAL 80 26.03 +/-10.61 0.110% * 0.1375% (0.31 1.0 0.02 0.02) = 0.000% HA CYS 121 - HB3 PRO 112 15.16 +/- 4.40 0.492% * 0.0267% (0.06 1.0 0.02 0.02) = 0.000% HA ALA 93 - HB2 PRO 52 19.16 +/- 3.03 0.125% * 0.1043% (0.24 1.0 0.02 0.02) = 0.000% HA ASP- 36 - HB2 PRO 52 21.56 +/- 1.45 0.050% * 0.2515% (0.57 1.0 0.02 0.02) = 0.000% HA VAL 94 - HB2 PRO 52 16.78 +/- 1.73 0.118% * 0.1043% (0.24 1.0 0.02 0.02) = 0.000% HA LEU 90 - HB3 PRO 112 24.27 +/- 9.04 0.614% * 0.0190% (0.04 1.0 0.02 0.02) = 0.000% HA THR 106 - HB VAL 80 24.05 +/- 4.86 0.065% * 0.1500% (0.34 1.0 0.02 0.02) = 0.000% * HA VAL 122 - HB3 PRO 112 13.93 +/- 3.88 0.574% * 0.0168% (0.04 1.0 0.02 0.02) = 0.000% HA ILE 29 - HB3 PRO 112 15.27 +/- 5.34 0.540% * 0.0168% (0.04 1.0 0.02 0.16) = 0.000% HA SER 85 - HB2 PRO 52 19.70 +/- 2.28 0.078% * 0.0953% (0.22 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HB2 PRO 52 19.23 +/- 1.59 0.075% * 0.0953% (0.22 1.0 0.02 0.02) = 0.000% HA PRO 52 - HB VAL 80 18.72 +/- 0.96 0.078% * 0.0595% (0.14 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HB VAL 80 21.28 +/- 3.29 0.094% * 0.0314% (0.07 1.0 0.02 0.02) = 0.000% HA VAL 94 - HB3 PRO 112 21.14 +/- 7.04 0.176% * 0.0114% (0.03 1.0 0.02 0.02) = 0.000% HA ALA 93 - HB3 PRO 112 23.37 +/- 7.48 0.104% * 0.0114% (0.03 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HB3 PRO 112 22.33 +/- 6.27 0.103% * 0.0104% (0.02 1.0 0.02 0.02) = 0.000% HA SER 85 - HB3 PRO 112 22.88 +/- 6.71 0.084% * 0.0104% (0.02 1.0 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 2105 (4.25, 2.36, 31.85 ppm): 42 chemical-shift based assignments, quality = 0.702, support = 4.74, residual support = 70.1: O HA GLU- 64 - HB2 GLU- 64 2.42 +/- 0.23 51.726% * 98.3849% (0.70 10.0 4.74 70.12) = 99.976% kept HA PRO 59 - HB2 GLU- 64 6.71 +/- 2.07 4.504% * 0.1251% (0.89 1.0 0.02 0.28) = 0.011% HA GLU- 56 - HB2 GLU- 64 11.72 +/- 2.59 1.147% * 0.0767% (0.55 1.0 0.02 0.02) = 0.002% HA ASN 119 - HB3 PRO 86 25.05 +/-12.99 10.462% * 0.0061% (0.04 1.0 0.02 0.02) = 0.001% HA ASN 119 - HB2 GLU- 64 22.10 +/- 6.65 0.433% * 0.1328% (0.95 1.0 0.02 0.02) = 0.001% HA SER 49 - HB2 GLU- 64 13.15 +/- 2.43 0.978% * 0.0557% (0.40 1.0 0.02 0.02) = 0.001% HB3 SER 49 - HB2 GLU- 64 14.38 +/- 2.61 0.968% * 0.0423% (0.30 1.0 0.02 0.02) = 0.001% HA GLU- 54 - HB2 GLU- 64 14.71 +/- 2.75 0.427% * 0.0931% (0.66 1.0 0.02 0.02) = 0.001% HA GLU- 107 - HB2 GLU- 64 17.49 +/- 5.00 0.276% * 0.1328% (0.95 1.0 0.02 0.02) = 0.001% HA ALA 11 - HB3 PRO 86 13.29 +/- 5.66 5.828% * 0.0062% (0.04 1.0 0.02 1.65) = 0.001% HA ASN 76 - HB2 GLU- 64 16.42 +/- 2.31 0.245% * 0.1343% (0.96 1.0 0.02 0.02) = 0.001% HA ALA 42 - HB2 GLU- 64 14.32 +/- 2.06 0.488% * 0.0659% (0.47 1.0 0.02 0.02) = 0.001% HA GLU- 75 - HB2 GLU- 64 16.54 +/- 2.87 0.293% * 0.1035% (0.74 1.0 0.02 0.02) = 0.001% HA LYS+ 108 - HB2 GLU- 64 18.07 +/- 4.98 0.294% * 0.0931% (0.66 1.0 0.02 0.02) = 0.001% HA PRO 52 - HB2 GLU- 64 14.41 +/- 2.06 0.338% * 0.0462% (0.33 1.0 0.02 0.02) = 0.000% HA VAL 122 - HB2 GLU- 64 22.30 +/- 7.46 0.611% * 0.0237% (0.17 1.0 0.02 0.02) = 0.000% HA SER 85 - HB3 PRO 86 5.56 +/- 0.19 4.623% * 0.0021% (0.02 1.0 0.02 1.41) = 0.000% HA GLU- 109 - HB2 GLU- 64 17.91 +/- 4.83 0.273% * 0.0338% (0.24 1.0 0.02 0.02) = 0.000% HA ALA 11 - HB2 GLU- 64 25.11 +/- 4.18 0.065% * 0.1355% (0.97 1.0 0.02 0.02) = 0.000% HA VAL 94 - HB3 PRO 86 7.31 +/- 2.57 4.462% * 0.0019% (0.01 1.0 0.02 0.89) = 0.000% HA GLU- 10 - HB3 PRO 86 12.86 +/- 6.26 1.760% * 0.0043% (0.03 1.0 0.02 0.02) = 0.000% HA GLU- 10 - HB2 GLU- 64 25.49 +/- 4.71 0.074% * 0.0931% (0.66 1.0 0.02 0.02) = 0.000% HA LEU 90 - HB3 PRO 86 8.82 +/- 2.74 5.920% * 0.0008% (0.01 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HB2 GLU- 64 21.87 +/- 1.52 0.084% * 0.0462% (0.33 1.0 0.02 0.02) = 0.000% HA VAL 94 - HB2 GLU- 64 22.62 +/- 2.11 0.085% * 0.0418% (0.30 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HB3 PRO 86 8.37 +/- 0.81 1.640% * 0.0021% (0.02 1.0 0.02 0.02) = 0.000% HA SER 85 - HB2 GLU- 64 24.02 +/- 1.99 0.062% * 0.0462% (0.33 1.0 0.02 0.02) = 0.000% HA GLU- 107 - HB3 PRO 86 23.68 +/- 7.36 0.167% * 0.0061% (0.04 1.0 0.02 0.02) = 0.000% HA LEU 90 - HB2 GLU- 64 27.79 +/- 2.58 0.042% * 0.0183% (0.13 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HB3 PRO 86 23.23 +/- 7.67 0.172% * 0.0043% (0.03 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HB3 PRO 86 24.06 +/- 4.32 0.157% * 0.0043% (0.03 1.0 0.02 0.02) = 0.000% HA ASN 76 - HB3 PRO 86 21.73 +/- 1.52 0.083% * 0.0061% (0.04 1.0 0.02 0.02) = 0.000% HA ALA 42 - HB3 PRO 86 20.16 +/- 2.89 0.142% * 0.0030% (0.02 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HB3 PRO 86 21.78 +/- 1.40 0.080% * 0.0047% (0.03 1.0 0.02 0.02) = 0.000% HA VAL 122 - HB3 PRO 86 24.93 +/-12.12 0.338% * 0.0011% (0.01 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HB3 PRO 86 19.45 +/- 4.29 0.182% * 0.0019% (0.01 1.0 0.02 0.02) = 0.000% HA SER 49 - HB3 PRO 86 21.07 +/- 3.82 0.118% * 0.0025% (0.02 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HB3 PRO 86 24.45 +/- 3.31 0.080% * 0.0035% (0.03 1.0 0.02 0.02) = 0.000% HA PRO 59 - HB3 PRO 86 26.39 +/- 2.55 0.048% * 0.0057% (0.04 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HB3 PRO 86 26.53 +/- 3.02 0.060% * 0.0045% (0.03 1.0 0.02 0.02) = 0.000% HA PRO 52 - HB3 PRO 86 20.55 +/- 3.77 0.127% * 0.0021% (0.02 1.0 0.02 0.02) = 0.000% HA GLU- 109 - HB3 PRO 86 23.55 +/- 6.74 0.139% * 0.0015% (0.01 1.0 0.02 0.02) = 0.000% Reference assignment not found: HA GLU- 64 - HB3 GLU- 64 Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 2107 (3.15, 2.91, 31.92 ppm): 6 chemical-shift based assignments, quality = 0.616, support = 3.0, residual support = 27.3: * O T HB3 HIS+ 98 - HB2 HIS+ 98 1.75 +/- 0.00 94.401% * 99.7958% (0.62 10.0 10.00 3.00 27.35) = 99.998% kept HE3 LYS+ 108 - HB2 HIS+ 98 17.01 +/- 5.74 3.340% * 0.0380% (0.23 1.0 1.00 0.02 0.02) = 0.001% HE3 LYS+ 72 - HB2 HIS+ 98 12.22 +/- 2.70 1.598% * 0.0343% (0.21 1.0 1.00 0.02 0.02) = 0.001% HE3 LYS+ 117 - HB2 HIS+ 98 23.25 +/- 6.05 0.344% * 0.0380% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 34 - HB2 HIS+ 98 15.84 +/- 0.96 0.132% * 0.0630% (0.39 1.0 1.00 0.02 0.02) = 0.000% HD3 ARG+ 84 - HB2 HIS+ 98 15.78 +/- 2.44 0.184% * 0.0309% (0.19 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 2108 (2.92, 3.15, 31.92 ppm): 5 chemical-shift based assignments, quality = 0.618, support = 3.0, residual support = 27.3: * O T HB2 HIS+ 98 - HB3 HIS+ 98 1.75 +/- 0.00 99.492% * 99.6551% (0.62 10.0 10.00 3.00 27.35) = 100.000% kept HB2 CYS 121 - HB3 HIS+ 98 23.96 +/- 8.20 0.141% * 0.0977% (0.61 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 60 - HB3 HIS+ 98 17.75 +/- 2.16 0.124% * 0.0896% (0.56 1.0 1.00 0.02 0.02) = 0.000% HB3 ASN 57 - HB3 HIS+ 98 17.11 +/- 2.83 0.144% * 0.0750% (0.47 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 81 - HB3 HIS+ 98 18.27 +/- 1.91 0.100% * 0.0827% (0.51 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 2111 (2.38, 2.23, 72.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2112 (2.23, 1.61, 31.95 ppm): 15 chemical-shift based assignments, quality = 0.771, support = 5.43, residual support = 138.2: O T HB2 PRO 52 - HB3 PRO 52 1.75 +/- 0.00 76.031% * 95.6279% (0.77 10.0 10.00 5.45 138.80) = 99.508% kept HG3 GLU- 54 - HB3 PRO 52 4.41 +/- 1.39 11.826% * 2.4748% (0.19 1.0 1.00 2.15 13.48) = 0.401% kept HG2 PRO 112 - HB3 PRO 52 13.39 +/- 6.84 6.103% * 1.0365% (0.84 1.0 1.00 0.20 0.02) = 0.087% HA1 GLY 58 - HB3 PRO 52 7.39 +/- 1.43 1.671% * 0.0545% (0.44 1.0 1.00 0.02 0.02) = 0.001% HG3 GLN 16 - HB3 PRO 52 10.99 +/- 3.73 0.741% * 0.0929% (0.75 1.0 1.00 0.02 0.02) = 0.001% HG3 GLN 102 - HB3 PRO 52 14.69 +/- 3.65 0.673% * 0.0865% (0.70 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 50 - HB3 PRO 52 9.52 +/- 0.68 0.503% * 0.0670% (0.54 1.0 1.00 0.02 0.19) = 0.000% HG3 MET 126 - HB3 PRO 52 25.87 +/-11.34 0.690% * 0.0426% (0.34 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 10 - HB3 PRO 52 16.80 +/- 4.36 0.282% * 0.0899% (0.73 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 107 - HB3 PRO 52 16.30 +/- 5.53 0.784% * 0.0288% (0.23 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 109 - HB3 PRO 52 15.98 +/- 4.22 0.219% * 0.0956% (0.77 1.0 1.00 0.02 0.02) = 0.000% HB3 ASN 15 - HB3 PRO 52 14.63 +/- 2.21 0.167% * 0.0752% (0.61 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 45 - HB3 PRO 52 16.41 +/- 0.43 0.093% * 0.0980% (0.79 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 18 - HB3 PRO 52 16.92 +/- 1.40 0.091% * 0.0752% (0.61 1.0 1.00 0.02 0.02) = 0.000% HG3 MET 97 - HB3 PRO 52 15.49 +/- 1.59 0.125% * 0.0545% (0.44 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 2113 (1.91, 1.62, 31.82 ppm): 12 chemical-shift based assignments, quality = 0.504, support = 3.68, residual support = 24.0: HB3 ARG+ 53 - HB3 PRO 52 4.86 +/- 0.82 31.429% * 88.6297% (0.51 3.84 24.88) = 95.767% kept HB2 LEU 23 - HB3 PRO 52 7.61 +/- 2.20 16.930% * 4.4007% (0.53 0.18 7.41) = 2.561% kept HG2 PRO 112 - HB3 PRO 52 13.39 +/- 6.84 14.537% * 1.7178% (0.19 0.20 0.02) = 0.859% kept HB2 PRO 112 - HB3 PRO 52 14.19 +/- 6.80 5.252% * 2.5388% (0.61 0.09 0.02) = 0.458% kept HB3 CYS 123 - HB3 PRO 52 20.43 +/- 9.65 6.819% * 0.3730% (0.41 0.02 0.02) = 0.087% HB3 GLN 102 - HB3 PRO 52 14.15 +/- 3.50 3.879% * 0.5652% (0.62 0.02 0.02) = 0.075% HB ILE 29 - HB3 PRO 52 9.30 +/- 0.97 5.009% * 0.3730% (0.41 0.02 22.18) = 0.064% HB3 GLN 16 - HB3 PRO 52 11.23 +/- 3.08 4.917% * 0.2371% (0.26 0.02 0.02) = 0.040% HB2 GLU- 10 - HB3 PRO 52 16.02 +/- 4.73 5.481% * 0.1780% (0.20 0.02 0.02) = 0.034% HD3 LYS+ 63 - HB3 PRO 52 18.67 +/- 3.39 1.237% * 0.5716% (0.63 0.02 0.02) = 0.024% HB2 PRO 116 - HB3 PRO 52 17.59 +/- 7.65 3.601% * 0.1780% (0.20 0.02 0.02) = 0.022% HG2 GLU- 18 - HB3 PRO 52 16.09 +/- 1.47 0.909% * 0.2371% (0.26 0.02 0.02) = 0.007% Distance limit 3.98 A violated in 0 structures by 0.45 A, kept. Peak 2114 (1.62, 2.23, 31.94 ppm): 22 chemical-shift based assignments, quality = 0.63, support = 5.44, residual support = 138.6: * O T HB3 PRO 52 - HB2 PRO 52 1.75 +/- 0.00 86.900% * 97.2268% (0.63 10.0 10.00 5.45 138.80) = 99.894% kept HG LEU 43 - HB VAL 80 5.19 +/- 1.15 4.919% * 1.7044% (0.11 1.0 1.00 2.01 8.10) = 0.099% HG LEU 23 - HB2 PRO 52 7.61 +/- 2.01 1.997% * 0.1023% (0.66 1.0 1.00 0.02 7.41) = 0.002% HB VAL 122 - HB2 PRO 52 18.58 +/- 9.17 1.249% * 0.1161% (0.75 1.0 1.00 0.02 0.10) = 0.002% HG2 LYS+ 110 - HB2 PRO 52 16.61 +/- 4.91 0.623% * 0.1161% (0.75 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 32 - HB2 PRO 52 11.00 +/- 2.26 0.754% * 0.0758% (0.49 1.0 1.00 0.02 0.02) = 0.001% HG12 ILE 101 - HB2 PRO 52 13.41 +/- 2.29 0.266% * 0.1118% (0.73 1.0 1.00 0.02 0.02) = 0.000% HG LEU 43 - HB2 PRO 52 16.20 +/- 1.13 0.116% * 0.1161% (0.75 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 78 - HB VAL 80 10.01 +/- 0.97 0.546% * 0.0195% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 32 - HB2 PRO 52 11.51 +/- 2.35 0.511% * 0.0207% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB ILE 68 - HB2 PRO 52 18.60 +/- 1.81 0.084% * 0.1161% (0.75 1.0 1.00 0.02 0.02) = 0.000% HG2 ARG+ 22 - HB2 PRO 52 13.94 +/- 2.16 0.280% * 0.0265% (0.17 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 32 - HB VAL 80 11.24 +/- 2.09 0.454% * 0.0110% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB ILE 68 - HB VAL 80 13.14 +/- 1.26 0.229% * 0.0169% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 78 - HB2 PRO 52 26.23 +/- 1.82 0.028% * 0.1336% (0.87 1.0 1.00 0.02 0.02) = 0.000% HB VAL 122 - HB VAL 80 26.17 +/- 9.92 0.118% * 0.0169% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG12 ILE 101 - HB VAL 80 17.30 +/- 2.49 0.116% * 0.0163% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 110 - HB VAL 80 24.40 +/- 7.24 0.110% * 0.0169% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG LEU 23 - HB VAL 80 15.80 +/- 0.75 0.121% * 0.0149% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 32 - HB VAL 80 11.64 +/- 1.44 0.351% * 0.0030% (0.02 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HB VAL 80 19.86 +/- 1.02 0.061% * 0.0142% (0.09 1.0 1.00 0.02 0.02) = 0.000% HG2 ARG+ 22 - HB VAL 80 14.99 +/- 1.95 0.167% * 0.0039% (0.03 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 2115 (1.60, 1.60, 31.96 ppm): 1 diagonal assignment: * HB3 PRO 52 - HB3 PRO 52 (0.81) kept Peak 2116 (1.46, 2.02, 31.93 ppm): 24 chemical-shift based assignments, quality = 0.727, support = 2.94, residual support = 3.42: HG3 LYS+ 60 - HB3 GLU- 64 4.22 +/- 1.77 23.604% * 61.2154% (0.74 3.79 5.12) = 64.607% kept HG2 PRO 59 - HB3 GLU- 64 4.27 +/- 2.46 28.618% * 24.1553% (0.74 1.50 0.28) = 30.909% kept HB3 LEU 67 - HB3 GLU- 75 8.17 +/- 1.02 8.518% * 4.8575% (0.30 0.75 0.21) = 1.850% kept HG13 ILE 48 - HB3 GLU- 64 7.43 +/- 1.93 6.254% * 6.2752% (0.84 0.34 1.39) = 1.755% kept QB ALA 70 - HB3 GLU- 75 7.23 +/- 2.60 11.558% * 1.4968% (0.13 0.53 0.02) = 0.774% kept HB3 LYS+ 44 - HB3 GLU- 64 8.89 +/- 1.82 5.790% * 0.1669% (0.38 0.02 0.02) = 0.043% HB3 LEU 67 - HB3 GLU- 64 11.87 +/- 1.46 1.235% * 0.3521% (0.81 0.02 0.02) = 0.019% HG3 PRO 52 - HB3 GLU- 64 14.12 +/- 1.79 0.584% * 0.3648% (0.84 0.02 0.02) = 0.010% HB3 LYS+ 44 - HB3 GLU- 75 11.56 +/- 2.18 3.084% * 0.0617% (0.14 0.02 0.02) = 0.009% HG2 PRO 59 - HB3 GLU- 75 19.16 +/- 3.75 1.151% * 0.1195% (0.27 0.02 0.02) = 0.006% HG13 ILE 48 - HB3 GLU- 75 17.08 +/- 2.51 0.728% * 0.1350% (0.31 0.02 0.02) = 0.004% QB ALA 70 - HB3 GLU- 64 16.88 +/- 1.54 0.546% * 0.1530% (0.35 0.02 0.02) = 0.004% HG LEU 90 - HB2 PRO 86 10.26 +/- 3.04 4.980% * 0.0121% (0.03 0.02 0.02) = 0.003% HG3 LYS+ 60 - HB3 GLU- 75 19.77 +/- 3.20 0.389% * 0.1195% (0.27 0.02 0.02) = 0.002% HG3 PRO 52 - HB3 GLU- 75 23.07 +/- 2.13 0.267% * 0.1350% (0.31 0.02 0.02) = 0.002% HG LEU 90 - HB3 GLU- 75 23.31 +/- 4.46 0.425% * 0.0383% (0.09 0.02 0.02) = 0.001% HG3 PRO 52 - HB2 PRO 86 18.29 +/- 3.82 0.347% * 0.0425% (0.10 0.02 0.02) = 0.001% HB3 LEU 67 - HB2 PRO 86 16.77 +/- 2.19 0.352% * 0.0410% (0.09 0.02 0.02) = 0.001% QB ALA 70 - HB2 PRO 86 14.39 +/- 2.82 0.680% * 0.0178% (0.04 0.02 0.02) = 0.001% HG13 ILE 48 - HB2 PRO 86 21.04 +/- 3.00 0.277% * 0.0425% (0.10 0.02 0.02) = 0.001% HG LEU 90 - HB3 GLU- 64 26.88 +/- 2.84 0.090% * 0.1035% (0.24 0.02 0.02) = 0.000% HG2 PRO 59 - HB2 PRO 86 23.85 +/- 2.85 0.143% * 0.0376% (0.09 0.02 0.02) = 0.000% HB3 LYS+ 44 - HB2 PRO 86 20.69 +/- 2.45 0.270% * 0.0194% (0.04 0.02 0.02) = 0.000% HG3 LYS+ 60 - HB2 PRO 86 26.56 +/- 2.71 0.109% * 0.0376% (0.09 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 1 structures by 0.12 A, kept. Peak 2117 (0.94, 1.97, 31.80 ppm): 30 chemical-shift based assignments, quality = 0.78, support = 2.59, residual support = 41.0: * O QG2 VAL 73 - HB VAL 73 2.12 +/- 0.01 67.781% * 94.4747% (0.78 10.0 2.60 41.14) = 99.458% kept HG12 ILE 68 - HB VAL 73 5.05 +/- 1.54 7.542% * 3.8951% (0.74 1.0 0.86 17.79) = 0.456% kept QD1 LEU 17 - HB2 PRO 86 8.66 +/- 3.13 12.808% * 0.3914% (0.15 1.0 0.43 0.02) = 0.078% QG2 VAL 73 - HB2 GLU- 75 6.47 +/- 0.96 3.122% * 0.0388% (0.32 1.0 0.02 0.15) = 0.002% QG2 VAL 62 - HB VAL 73 11.95 +/- 2.47 0.516% * 0.1058% (0.87 1.0 0.02 0.02) = 0.001% QG2 VAL 99 - HB VAL 73 9.49 +/- 1.54 1.113% * 0.0443% (0.37 1.0 0.02 0.02) = 0.001% QD1 LEU 17 - HB VAL 73 14.67 +/- 2.15 0.282% * 0.1156% (0.96 1.0 0.02 0.02) = 0.001% HG12 ILE 68 - HB2 GLU- 75 10.62 +/- 1.33 0.640% * 0.0370% (0.31 1.0 0.02 0.02) = 0.000% QG2 VAL 80 - HB2 GLU- 75 9.90 +/- 1.15 0.746% * 0.0274% (0.23 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - HB VAL 73 16.60 +/- 2.36 0.172% * 0.1169% (0.97 1.0 0.02 0.02) = 0.000% QG2 VAL 105 - HB VAL 73 17.03 +/- 2.56 0.163% * 0.1139% (0.94 1.0 0.02 0.02) = 0.000% QG2 ILE 29 - HB VAL 73 15.33 +/- 1.44 0.201% * 0.0902% (0.74 1.0 0.02 0.02) = 0.000% QG2 VAL 80 - HB VAL 73 13.94 +/- 0.99 0.251% * 0.0668% (0.55 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB VAL 73 22.71 +/- 7.02 0.206% * 0.0810% (0.67 1.0 0.02 0.02) = 0.000% QD1 LEU 17 - HB2 GLU- 75 14.29 +/- 1.89 0.308% * 0.0475% (0.39 1.0 0.02 0.02) = 0.000% QG2 VAL 62 - HB2 GLU- 75 13.44 +/- 2.10 0.336% * 0.0435% (0.36 1.0 0.02 0.02) = 0.000% QG2 ILE 29 - HB2 PRO 86 11.08 +/- 3.23 0.775% * 0.0142% (0.12 1.0 0.02 0.02) = 0.000% QG2 VAL 80 - HB2 PRO 86 9.74 +/- 1.42 0.837% * 0.0105% (0.09 1.0 0.02 0.02) = 0.000% QG2 VAL 99 - HB2 GLU- 75 12.11 +/- 1.28 0.418% * 0.0182% (0.15 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - HB2 PRO 86 21.07 +/- 5.12 0.372% * 0.0184% (0.15 1.0 0.02 0.02) = 0.000% QG2 ILE 29 - HB2 GLU- 75 16.19 +/- 1.44 0.167% * 0.0370% (0.31 1.0 0.02 0.02) = 0.000% QG2 VAL 105 - HB2 PRO 86 21.21 +/- 4.97 0.200% * 0.0179% (0.15 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - HB2 GLU- 75 21.56 +/- 1.87 0.071% * 0.0480% (0.40 1.0 0.02 0.02) = 0.000% QG2 VAL 105 - HB2 GLU- 75 21.92 +/- 2.07 0.068% * 0.0468% (0.39 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB2 PRO 86 24.55 +/- 7.41 0.195% * 0.0128% (0.11 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB2 GLU- 75 26.89 +/- 6.95 0.071% * 0.0333% (0.28 1.0 0.02 0.02) = 0.000% QG2 VAL 99 - HB2 PRO 86 13.07 +/- 1.36 0.324% * 0.0070% (0.06 1.0 0.02 0.02) = 0.000% QG2 VAL 62 - HB2 PRO 86 19.61 +/- 3.17 0.107% * 0.0167% (0.14 1.0 0.02 0.02) = 0.000% QG2 VAL 73 - HB2 PRO 86 18.82 +/- 1.53 0.105% * 0.0149% (0.12 1.0 0.02 0.02) = 0.000% HG12 ILE 68 - HB2 PRO 86 19.35 +/- 1.92 0.102% * 0.0142% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 2119 (7.33, 1.85, 31.57 ppm): 12 chemical-shift based assignments, quality = 0.0888, support = 5.76, residual support = 115.1: * O HN ARG+ 84 - HB3 ARG+ 84 3.20 +/- 0.41 61.557% * 99.1794% (0.09 10.0 5.77 115.14) = 99.956% kept QD PHE 34 - HB3 ARG+ 84 8.63 +/- 2.23 8.465% * 0.1141% (0.10 1.0 0.02 0.02) = 0.016% QE PHE 34 - HB3 ARG+ 84 9.92 +/- 1.97 4.014% * 0.1339% (0.12 1.0 0.02 0.02) = 0.009% HZ PHE 34 - HB3 ARG+ 84 12.04 +/- 2.25 2.135% * 0.1339% (0.12 1.0 0.02 0.02) = 0.005% QE PHE 34 - HB3 GLN 16 7.20 +/- 1.15 7.351% * 0.0373% (0.03 1.0 0.02 0.02) = 0.004% HZ PHE 34 - HB3 GLN 16 7.99 +/- 1.48 6.109% * 0.0373% (0.03 1.0 0.02 0.02) = 0.004% QD PHE 34 - HB3 GLN 16 8.26 +/- 1.24 5.431% * 0.0318% (0.03 1.0 0.02 0.02) = 0.003% HN VAL 47 - HB3 ARG+ 84 14.66 +/- 1.91 0.918% * 0.1044% (0.09 1.0 0.02 0.02) = 0.002% HN VAL 47 - HB3 GLN 16 11.80 +/- 2.08 1.853% * 0.0291% (0.03 1.0 0.02 0.02) = 0.001% HZ2 TRP 51 - HB3 ARG+ 84 20.25 +/- 1.43 0.285% * 0.1339% (0.12 1.0 0.02 0.02) = 0.001% HZ2 TRP 51 - HB3 GLN 16 13.93 +/- 1.99 1.021% * 0.0373% (0.03 1.0 0.02 0.51) = 0.001% HN ARG+ 84 - HB3 GLN 16 15.76 +/- 2.66 0.860% * 0.0276% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 2120 (7.33, 1.77, 31.52 ppm): 6 chemical-shift based assignments, quality = 0.223, support = 3.16, residual support = 3.96: QD PHE 34 - HB3 GLU- 18 4.97 +/- 1.42 42.966% * 23.2245% (0.18 3.10 4.06) = 41.536% kept QE PHE 34 - HB3 GLU- 18 6.04 +/- 1.21 22.668% * 40.6163% (0.26 3.73 4.06) = 38.324% kept HZ PHE 34 - HB3 GLU- 18 7.48 +/- 1.40 12.437% * 27.9068% (0.26 2.56 4.06) = 14.447% kept HN ARG+ 84 - HB3 GLU- 18 9.49 +/- 2.25 17.217% * 7.9019% (0.15 1.28 2.34) = 5.663% kept HN VAL 47 - HB3 GLU- 18 11.83 +/- 1.50 3.396% * 0.1325% (0.16 0.02 0.02) = 0.019% HZ2 TRP 51 - HB3 GLU- 18 17.52 +/- 0.96 1.315% * 0.2180% (0.26 0.02 0.02) = 0.012% Distance limit 3.84 A violated in 6 structures by 0.85 A, kept. Peak 2121 (4.80, 1.76, 31.40 ppm): 4 chemical-shift based assignments, quality = 0.254, support = 5.68, residual support = 81.1: * O HA GLU- 18 - HB3 GLU- 18 2.73 +/- 0.31 94.519% * 99.6921% (0.25 10.0 5.68 81.11) = 99.995% kept HA ASN 15 - HB3 GLU- 18 9.05 +/- 1.64 3.809% * 0.0634% (0.16 1.0 0.02 0.02) = 0.003% HB THR 39 - HB3 GLU- 18 13.49 +/- 1.83 1.195% * 0.0935% (0.24 1.0 0.02 0.02) = 0.001% HA LEU 23 - HB3 GLU- 18 16.60 +/- 0.90 0.477% * 0.1511% (0.39 1.0 0.02 0.02) = 0.001% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 2124 (4.29, 1.77, 31.45 ppm): 15 chemical-shift based assignments, quality = 0.251, support = 2.77, residual support = 19.0: HA VAL 94 - HB3 GLU- 18 4.37 +/- 1.31 27.239% * 38.6729% (0.26 3.27 29.50) = 59.842% kept HA ARG+ 84 - HB3 GLU- 18 7.16 +/- 2.06 13.992% * 27.1477% (0.25 2.46 2.34) = 21.579% kept HA SER 85 - HB3 GLU- 18 8.06 +/- 3.25 13.313% * 18.2596% (0.25 1.65 5.82) = 13.810% kept HA ALA 93 - HB3 GLU- 18 7.56 +/- 1.72 9.054% * 6.8965% (0.11 1.42 0.02) = 3.547% kept HA ILE 29 - HB3 GLU- 18 10.99 +/- 1.17 1.559% * 6.3439% (0.18 0.79 0.02) = 0.562% kept HA LEU 90 - HB3 GLU- 18 8.05 +/- 2.70 13.156% * 0.3383% (0.38 0.02 0.02) = 0.253% kept HA ASP- 36 - HB3 GLU- 18 8.86 +/- 2.06 8.411% * 0.3497% (0.39 0.02 0.02) = 0.167% kept HA VAL 122 - HB3 GLU- 18 23.86 +/-10.70 8.300% * 0.3123% (0.35 0.02 0.02) = 0.147% kept HB3 CYS 121 - HB3 GLU- 18 24.15 +/-11.44 2.145% * 0.3822% (0.42 0.02 0.02) = 0.047% HA CYS 121 - HB3 GLU- 18 24.41 +/-11.26 1.087% * 0.3891% (0.43 0.02 0.02) = 0.024% HA THR 106 - HB3 GLU- 18 23.14 +/- 6.05 0.484% * 0.3900% (0.43 0.02 0.02) = 0.011% HA PRO 52 - HB3 GLU- 18 15.94 +/- 1.35 0.478% * 0.2208% (0.25 0.02 0.02) = 0.006% HA GLU- 56 - HB3 GLU- 18 20.11 +/- 3.41 0.290% * 0.1330% (0.15 0.02 0.02) = 0.002% HA GLU- 75 - HB3 GLU- 18 18.64 +/- 1.71 0.302% * 0.0772% (0.09 0.02 0.02) = 0.001% HA GLU- 64 - HB3 GLU- 18 21.72 +/- 2.06 0.189% * 0.0868% (0.10 0.02 0.02) = 0.001% Reference assignment not found: HA ARG+ 84 - HB2 ARG+ 84 Distance limit 3.76 A violated in 0 structures by 0.04 A, kept. Peak 2125 (4.27, 2.02, 31.57 ppm): 57 chemical-shift based assignments, quality = 0.353, support = 4.39, residual support = 53.7: O HA GLU- 75 - HB3 GLU- 75 2.82 +/- 0.16 21.438% * 44.2708% (0.36 10.0 2.96 41.27) = 49.893% kept O HA GLU- 64 - HB3 GLU- 64 2.87 +/- 0.19 19.197% * 45.4201% (0.37 10.0 6.04 70.12) = 45.837% kept * HA VAL 94 - HB2 GLU- 18 4.45 +/- 1.86 16.009% * 3.6552% (0.14 1.0 4.19 29.50) = 3.076% kept HA ASN 76 - HB3 GLU- 75 5.54 +/- 0.46 3.156% * 2.6280% (0.23 1.0 1.88 0.02) = 0.436% kept HA ARG+ 84 - HB2 GLU- 18 7.31 +/- 2.12 6.263% * 1.0101% (0.14 1.0 1.14 2.34) = 0.333% kept HA SER 85 - HB2 GLU- 18 8.26 +/- 3.21 5.510% * 0.7744% (0.14 1.0 0.87 5.82) = 0.224% kept HA PRO 59 - HB3 GLU- 64 6.16 +/- 2.06 3.477% * 0.9708% (0.11 1.0 1.42 0.28) = 0.177% kept HA VAL 122 - HB2 GLU- 18 23.85 +/-10.90 7.106% * 0.0148% (0.12 1.0 0.02 0.02) = 0.006% HA CYS 121 - HB3 GLU- 64 22.55 +/- 7.67 4.820% * 0.0185% (0.15 1.0 0.02 0.02) = 0.005% HA GLU- 56 - HB3 GLU- 64 11.02 +/- 2.59 0.893% * 0.0488% (0.39 1.0 0.02 0.02) = 0.002% HA LEU 90 - HB2 GLU- 18 8.25 +/- 2.95 2.741% * 0.0134% (0.11 1.0 0.02 0.02) = 0.002% HB3 CYS 121 - HB3 GLU- 64 21.77 +/- 7.45 0.847% * 0.0259% (0.21 1.0 0.02 0.02) = 0.001% HA VAL 122 - HB3 GLU- 64 21.94 +/- 7.39 0.544% * 0.0394% (0.32 1.0 0.02 0.02) = 0.001% HA ARG+ 84 - HB3 GLU- 75 13.01 +/- 1.96 0.348% * 0.0476% (0.38 1.0 0.02 0.02) = 0.001% HA PRO 52 - HB3 GLU- 64 13.38 +/- 1.99 0.217% * 0.0475% (0.38 1.0 0.02 0.02) = 0.001% HA GLU- 64 - HB3 GLU- 75 16.71 +/- 2.54 0.199% * 0.0456% (0.37 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HB3 GLU- 64 16.44 +/- 2.64 0.185% * 0.0441% (0.36 1.0 0.02 0.02) = 0.000% HA ASP- 36 - HB2 GLU- 18 9.01 +/- 1.91 1.969% * 0.0036% (0.03 1.0 0.02 0.02) = 0.000% HA SER 85 - HB3 GLU- 75 16.10 +/- 2.16 0.146% * 0.0476% (0.38 1.0 0.02 0.02) = 0.000% HA VAL 94 - HB3 GLU- 75 17.09 +/- 2.15 0.136% * 0.0467% (0.38 1.0 0.02 0.02) = 0.000% HA ASN 119 - HB3 GLU- 64 21.93 +/- 6.48 0.209% * 0.0298% (0.24 1.0 0.02 0.02) = 0.000% HA ALA 11 - HB2 GLU- 18 11.63 +/- 2.80 0.672% * 0.0090% (0.07 1.0 0.02 0.02) = 0.000% HB3 CYS 121 - HB2 GLU- 18 24.30 +/-11.43 0.484% * 0.0097% (0.08 1.0 0.02 0.02) = 0.000% HA GLU- 107 - HB3 GLU- 64 17.06 +/- 4.61 0.150% * 0.0298% (0.24 1.0 0.02 0.02) = 0.000% HA THR 106 - HB3 GLU- 64 16.38 +/- 4.95 0.208% * 0.0202% (0.16 1.0 0.02 0.02) = 0.000% HA ASN 76 - HB3 GLU- 64 16.22 +/- 2.01 0.136% * 0.0279% (0.22 1.0 0.02 0.02) = 0.000% HA GLU- 107 - HB2 GLU- 18 22.25 +/- 6.89 0.251% * 0.0112% (0.09 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HB3 GLU- 75 23.84 +/- 3.87 0.054% * 0.0489% (0.40 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HB3 GLU- 64 21.19 +/- 1.46 0.050% * 0.0475% (0.38 1.0 0.02 0.02) = 0.000% HA PRO 52 - HB2 GLU- 18 15.90 +/- 1.44 0.134% * 0.0178% (0.14 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HB3 GLU- 64 13.41 +/- 2.32 0.241% * 0.0099% (0.08 1.0 0.02 0.02) = 0.000% HA VAL 94 - HB3 GLU- 64 21.78 +/- 1.99 0.048% * 0.0465% (0.38 1.0 0.02 0.02) = 0.000% HA PRO 59 - HB3 GLU- 75 21.80 +/- 3.59 0.138% * 0.0137% (0.11 1.0 0.02 0.02) = 0.000% HA PRO 52 - HB3 GLU- 75 23.96 +/- 1.83 0.039% * 0.0476% (0.38 1.0 0.02 0.02) = 0.000% HA CYS 121 - HB2 GLU- 18 24.53 +/-11.25 0.266% * 0.0069% (0.06 1.0 0.02 0.02) = 0.000% HA SER 85 - HB3 GLU- 64 23.33 +/- 2.09 0.038% * 0.0475% (0.38 1.0 0.02 0.02) = 0.000% HA LEU 90 - HB3 GLU- 75 23.14 +/- 3.11 0.048% * 0.0358% (0.29 1.0 0.02 0.02) = 0.000% HA ASN 119 - HB2 GLU- 18 24.23 +/-10.39 0.152% * 0.0112% (0.09 1.0 0.02 0.02) = 0.000% HA ASP- 36 - HB3 GLU- 75 16.02 +/- 2.05 0.172% * 0.0098% (0.08 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HB2 GLU- 18 12.73 +/- 2.88 0.392% * 0.0037% (0.03 1.0 0.02 0.02) = 0.000% HA VAL 122 - HB3 GLU- 75 30.61 +/- 8.35 0.035% * 0.0395% (0.32 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HB2 GLU- 18 18.80 +/- 1.69 0.083% * 0.0165% (0.13 1.0 0.02 0.02) = 0.000% HA GLU- 107 - HB3 GLU- 75 25.16 +/- 4.35 0.044% * 0.0299% (0.24 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HB2 GLU- 18 20.18 +/- 3.12 0.068% * 0.0183% (0.15 1.0 0.02 0.02) = 0.000% HA ALA 11 - HB3 GLU- 64 24.22 +/- 4.29 0.050% * 0.0239% (0.19 1.0 0.02 0.02) = 0.000% HA ASN 76 - HB2 GLU- 18 17.76 +/- 1.83 0.098% * 0.0104% (0.08 1.0 0.02 0.02) = 0.000% HA ASN 119 - HB3 GLU- 75 30.02 +/- 7.61 0.034% * 0.0299% (0.24 1.0 0.02 0.02) = 0.000% HA THR 106 - HB2 GLU- 18 23.26 +/- 6.12 0.134% * 0.0076% (0.06 1.0 0.02 0.02) = 0.000% HA ALA 11 - HB3 GLU- 75 26.24 +/- 3.24 0.038% * 0.0240% (0.19 1.0 0.02 0.02) = 0.000% HA LEU 90 - HB3 GLU- 64 27.00 +/- 2.50 0.025% * 0.0357% (0.29 1.0 0.02 0.02) = 0.000% HA THR 106 - HB3 GLU- 75 24.86 +/- 3.61 0.042% * 0.0203% (0.16 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HB2 GLU- 18 21.84 +/- 2.05 0.049% * 0.0170% (0.14 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HB3 GLU- 75 19.77 +/- 1.88 0.075% * 0.0099% (0.08 1.0 0.02 0.02) = 0.000% HB3 CYS 121 - HB3 GLU- 75 30.42 +/- 8.23 0.028% * 0.0260% (0.21 1.0 0.02 0.02) = 0.000% HA CYS 121 - HB3 GLU- 75 31.14 +/- 8.26 0.027% * 0.0185% (0.15 1.0 0.02 0.02) = 0.000% HA ASP- 36 - HB3 GLU- 64 23.03 +/- 1.89 0.038% * 0.0097% (0.08 1.0 0.02 0.02) = 0.000% HA PRO 59 - HB2 GLU- 18 21.86 +/- 1.66 0.047% * 0.0051% (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 2127 (3.16, 3.15, 31.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2128 (3.16, 1.77, 31.53 ppm): 3 chemical-shift based assignments, quality = 0.193, support = 1.95, residual support = 3.04: T HD3 ARG+ 84 - HB3 GLU- 18 8.78 +/- 1.80 26.560% * 79.0973% (0.17 10.00 1.42 2.34) = 59.149% kept HB3 PHE 34 - HB3 GLU- 18 5.04 +/- 1.95 69.661% * 20.8237% (0.23 1.00 2.71 4.06) = 40.843% kept HB3 HIS+ 98 - HB3 GLU- 18 15.93 +/- 0.85 3.780% * 0.0789% (0.12 1.00 0.02 0.02) = 0.008% Reference assignment not found: HD3 ARG+ 84 - HB2 ARG+ 84 Distance limit 3.98 A violated in 6 structures by 1.20 A, kept. Not enough quality. Peak unassigned. Peak 2129 (2.20, 1.76, 31.42 ppm): 15 chemical-shift based assignments, quality = 0.176, support = 4.47, residual support = 81.1: * O HG3 GLU- 18 - HB3 GLU- 18 2.49 +/- 0.22 90.848% * 97.0748% (0.18 10.0 1.00 4.47 81.11) = 99.985% kept HG2 PRO 112 - HB3 GLU- 18 20.30 +/- 7.74 1.610% * 0.1986% (0.36 1.0 1.00 0.02 0.02) = 0.004% T HA1 GLY 58 - HB3 GLU- 18 19.24 +/- 1.33 0.215% * 1.3699% (0.25 1.0 10.00 0.02 0.02) = 0.003% HG3 MET 97 - HB3 GLU- 18 10.83 +/- 1.35 1.343% * 0.1370% (0.25 1.0 1.00 0.02 0.02) = 0.002% HB2 GLU- 50 - HB3 GLU- 18 10.46 +/- 2.27 1.627% * 0.1129% (0.20 1.0 1.00 0.02 0.02) = 0.002% T HB3 GLU- 75 - HB3 GLU- 18 17.90 +/- 2.15 0.388% * 0.3418% (0.06 1.0 10.00 0.02 0.02) = 0.002% HG3 GLU- 109 - HB3 GLU- 18 22.41 +/- 7.77 1.666% * 0.0554% (0.10 1.0 1.00 0.02 0.02) = 0.001% HB VAL 99 - HB3 GLU- 18 14.72 +/- 1.09 0.487% * 0.0820% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 82 - HB3 GLU- 18 13.85 +/- 1.88 0.750% * 0.0444% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 52 - HB3 GLU- 18 15.79 +/- 1.54 0.414% * 0.0554% (0.10 1.0 1.00 0.02 0.02) = 0.000% HG2 MET 126 - HB3 GLU- 18 31.44 +/-10.67 0.100% * 0.1789% (0.32 1.0 1.00 0.02 0.02) = 0.000% HG3 MET 126 - HB3 GLU- 18 31.58 +/-10.64 0.096% * 0.1597% (0.29 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 104 - HB3 GLU- 18 25.12 +/- 4.99 0.167% * 0.0748% (0.14 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 102 - HB3 GLU- 18 22.97 +/- 2.41 0.137% * 0.0748% (0.14 1.0 1.00 0.02 0.02) = 0.000% HG2 GLN 102 - HB3 GLU- 18 22.19 +/- 2.56 0.153% * 0.0395% (0.07 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 2130 (2.05, 1.77, 31.43 ppm): 14 chemical-shift based assignments, quality = 0.269, support = 0.02, residual support = 0.02: T HB3 PRO 31 - HB3 GLU- 18 8.97 +/- 2.23 19.431% * 17.7171% (0.13 10.00 0.02 0.02) = 42.004% kept HG3 PRO 86 - HB3 GLU- 18 8.66 +/- 3.88 23.743% * 6.3722% (0.47 1.00 0.02 0.02) = 18.460% kept T HB3 GLU- 75 - HB3 GLU- 18 17.90 +/- 2.15 3.379% * 44.3197% (0.33 10.00 0.02 0.02) = 18.270% kept HB3 LYS+ 110 - HB3 GLU- 18 21.94 +/- 7.93 9.830% * 5.1025% (0.38 1.00 0.02 0.02) = 6.120% kept HG2 PRO 112 - HB3 GLU- 18 20.30 +/- 7.74 9.655% * 4.3287% (0.32 1.00 0.02 0.02) = 5.099% kept HB2 GLU- 45 - HB3 GLU- 18 15.73 +/- 1.86 4.441% * 6.2460% (0.46 1.00 0.02 0.02) = 3.385% kept HB3 GLU- 10 - HB3 GLU- 18 12.63 +/- 3.64 10.245% * 2.1736% (0.16 1.00 0.02 0.02) = 2.717% kept HB3 GLU- 54 - HB3 GLU- 18 19.45 +/- 2.96 2.854% * 2.8569% (0.21 1.00 0.02 0.02) = 0.995% kept HB3 GLU- 107 - HB3 GLU- 18 22.14 +/- 6.64 5.684% * 0.9832% (0.07 1.00 0.02 0.02) = 0.682% kept HB VAL 62 - HB3 GLU- 18 18.61 +/- 2.45 2.405% * 2.1736% (0.16 1.00 0.02 0.02) = 0.638% kept HG3 GLU- 64 - HB3 GLU- 18 21.93 +/- 2.17 1.302% * 3.1017% (0.23 1.00 0.02 0.02) = 0.493% kept HG2 PRO 116 - HB3 GLU- 18 22.11 +/- 8.80 3.675% * 0.8624% (0.06 1.00 0.02 0.02) = 0.387% kept HB ILE 101 - HB3 GLU- 18 18.92 +/- 1.97 1.954% * 1.5889% (0.12 1.00 0.02 0.02) = 0.379% kept HB3 GLU- 64 - HB3 GLU- 18 21.22 +/- 1.65 1.402% * 2.1736% (0.16 1.00 0.02 0.02) = 0.372% kept Distance limit 3.03 A violated in 16 structures by 3.06 A, eliminated. Peak unassigned. Peak 2132 (1.76, 2.02, 31.43 ppm): 22 chemical-shift based assignments, quality = 0.234, support = 4.04, residual support = 80.9: * O HB3 GLU- 18 - HB2 GLU- 18 1.75 +/- 0.00 87.737% * 68.0419% (0.23 10.0 1.00 4.03 81.11) = 98.983% kept HB2 LEU 17 - HB2 GLU- 18 6.44 +/- 0.66 2.017% * 30.0696% (0.43 1.0 1.00 4.82 62.49) = 1.006% kept HB2 ARG+ 84 - HB2 GLU- 18 7.50 +/- 2.58 6.136% * 0.0580% (0.20 1.0 1.00 0.02 2.34) = 0.006% HG2 ARG+ 84 - HB2 GLU- 18 9.12 +/- 2.28 1.541% * 0.0630% (0.21 1.0 1.00 0.02 2.34) = 0.002% T HB3 GLU- 18 - HB3 GLU- 75 17.90 +/- 2.15 0.118% * 0.6288% (0.21 1.0 10.00 0.02 0.02) = 0.001% HD3 PRO 59 - HB3 GLU- 75 19.95 +/- 3.17 0.178% * 0.1195% (0.41 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 31 - HB2 GLU- 18 10.63 +/- 2.39 0.757% * 0.0200% (0.07 1.0 1.00 0.02 0.02) = 0.000% HG2 ARG+ 84 - HB3 GLU- 75 13.15 +/- 1.51 0.243% * 0.0582% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 23 - HB2 GLU- 18 15.70 +/- 1.50 0.136% * 0.0939% (0.32 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 117 - HB2 GLU- 18 22.55 +/- 9.10 0.121% * 0.0988% (0.34 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 17 - HB3 GLU- 75 17.85 +/- 1.97 0.101% * 0.1153% (0.39 1.0 1.00 0.02 0.02) = 0.000% HB2 ARG+ 84 - HB3 GLU- 75 14.18 +/- 1.83 0.211% * 0.0536% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB ILE 48 - HB2 GLU- 18 15.81 +/- 1.83 0.137% * 0.0732% (0.25 1.0 1.00 0.02 0.02) = 0.000% HD3 PRO 59 - HB2 GLU- 18 19.37 +/- 1.14 0.068% * 0.1293% (0.44 1.0 1.00 0.02 0.02) = 0.000% HB ILE 48 - HB3 GLU- 75 18.21 +/- 1.97 0.103% * 0.0677% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 23 - HB3 GLU- 75 20.41 +/- 1.79 0.061% * 0.0868% (0.30 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 117 - HB3 GLU- 75 27.52 +/- 6.60 0.049% * 0.0913% (0.31 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 53 - HB2 GLU- 18 20.02 +/- 2.08 0.071% * 0.0360% (0.12 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 63 - HB3 GLU- 75 17.52 +/- 2.02 0.100% * 0.0209% (0.07 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 63 - HB2 GLU- 18 22.53 +/- 3.01 0.052% * 0.0226% (0.08 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 53 - HB3 GLU- 75 27.02 +/- 2.43 0.027% * 0.0332% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 31 - HB3 GLU- 75 25.05 +/- 2.20 0.035% * 0.0184% (0.06 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 2133 (1.12, 4.36, 72.96 ppm): 5 chemical-shift based assignments, quality = 0.916, support = 4.11, residual support = 27.6: * O QG2 THR 61 - HB THR 61 2.16 +/- 0.01 99.025% * 99.7828% (0.92 10.0 4.11 27.57) = 99.999% kept HD3 LYS+ 111 - HB THR 61 19.99 +/- 5.97 0.315% * 0.0801% (0.73 1.0 0.02 0.02) = 0.000% HG3 LYS+ 32 - HB THR 61 17.46 +/- 2.14 0.229% * 0.0687% (0.63 1.0 0.02 0.02) = 0.000% QG2 THR 79 - HB THR 61 16.48 +/- 1.58 0.243% * 0.0487% (0.45 1.0 0.02 0.02) = 0.000% QB ALA 33 - HB THR 61 18.31 +/- 1.77 0.188% * 0.0198% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 2134 (0.96, 4.36, 72.99 ppm): 7 chemical-shift based assignments, quality = 0.502, support = 3.73, residual support = 30.8: * QG2 VAL 62 - HB THR 61 3.27 +/- 0.44 81.343% * 97.1713% (0.50 3.73 30.81) = 99.914% kept QG2 VAL 99 - HB THR 61 11.31 +/- 1.17 2.467% * 0.9120% (0.88 0.02 0.02) = 0.028% QG2 VAL 105 - HB THR 61 17.17 +/- 4.05 7.334% * 0.1821% (0.18 0.02 0.02) = 0.017% QG2 ILE 29 - HB THR 61 12.90 +/- 1.42 1.663% * 0.6682% (0.64 0.02 0.02) = 0.014% QG1 VAL 105 - HB THR 61 16.84 +/- 4.03 4.730% * 0.2294% (0.22 0.02 0.02) = 0.014% QG2 VAL 73 - HB THR 61 14.15 +/- 1.77 1.244% * 0.6321% (0.61 0.02 0.02) = 0.010% QD1 LEU 17 - HB THR 61 14.48 +/- 2.82 1.220% * 0.2049% (0.20 0.02 0.02) = 0.003% Distance limit 3.94 A violated in 0 structures by 0.02 A, kept. Peak 2135 (0.83, 1.76, 31.44 ppm): 8 chemical-shift based assignments, quality = 0.299, support = 4.44, residual support = 36.0: * QG1 VAL 94 - HB3 GLU- 18 4.01 +/- 0.69 48.444% * 60.2051% (0.31 4.67 29.50) = 79.840% kept QD2 LEU 17 - HB3 GLU- 18 6.20 +/- 1.02 19.312% * 37.6228% (0.25 3.61 62.49) = 19.890% kept QD1 ILE 29 - HB3 GLU- 18 9.77 +/- 0.83 4.020% * 1.2206% (0.33 0.09 0.02) = 0.134% kept QD2 LEU 90 - HB3 GLU- 18 7.55 +/- 2.55 17.956% * 0.1765% (0.21 0.02 0.02) = 0.087% QG1 VAL 13 - HB3 GLU- 18 12.09 +/- 1.61 2.374% * 0.2704% (0.33 0.02 0.02) = 0.018% QG2 VAL 13 - HB3 GLU- 18 11.14 +/- 1.67 3.146% * 0.1655% (0.20 0.02 0.02) = 0.014% QD2 LEU 67 - HB3 GLU- 18 10.17 +/- 1.23 3.672% * 0.1024% (0.12 0.02 0.02) = 0.010% HG2 LYS+ 117 - HB3 GLU- 18 22.63 +/- 9.37 1.075% * 0.2367% (0.29 0.02 0.02) = 0.007% Distance limit 4.01 A violated in 0 structures by 0.16 A, kept. Peak 2136 (0.71, 2.02, 31.69 ppm): 24 chemical-shift based assignments, quality = 0.428, support = 4.16, residual support = 41.6: QG1 VAL 65 - HB3 GLU- 64 3.72 +/- 0.89 27.424% * 32.3979% (0.64 1.00 4.82 44.58) = 54.414% kept T QG2 VAL 65 - HB3 GLU- 64 4.07 +/- 0.53 18.397% * 32.4031% (0.16 10.00 3.80 44.58) = 36.510% kept T QG2 ILE 68 - HB3 GLU- 75 7.87 +/- 1.38 3.205% * 17.2666% (0.15 10.00 1.11 0.02) = 3.389% kept QG1 VAL 40 - HB3 GLU- 75 4.75 +/- 0.72 14.526% * 2.2606% (0.11 1.00 1.93 13.03) = 2.011% kept HG LEU 74 - HB3 GLU- 75 7.26 +/- 0.50 3.273% * 9.5841% (0.26 1.00 3.47 40.06) = 1.921% kept QG2 ILE 48 - HB3 GLU- 64 6.96 +/- 1.78 9.146% * 2.6623% (0.63 1.00 0.40 1.39) = 1.491% kept QG2 ILE 101 - HB3 GLU- 64 9.76 +/- 3.90 8.879% * 0.1428% (0.68 1.00 0.02 0.02) = 0.078% QD1 ILE 68 - HB3 GLU- 75 9.13 +/- 1.12 1.805% * 0.5114% (0.10 1.00 0.48 0.02) = 0.057% T QG2 THR 96 - HB3 GLU- 75 11.44 +/- 1.98 1.114% * 0.7582% (0.36 10.00 0.02 0.02) = 0.052% T QG2 VAL 65 - HB3 GLU- 75 13.16 +/- 2.68 1.748% * 0.1692% (0.08 10.00 0.02 0.02) = 0.018% T QG2 ILE 101 - HB3 GLU- 75 15.91 +/- 1.34 0.331% * 0.7454% (0.36 10.00 0.02 0.02) = 0.015% T QG2 VAL 94 - HB3 GLU- 75 15.22 +/- 2.08 0.460% * 0.3124% (0.15 10.00 0.02 0.02) = 0.009% HG LEU 74 - HB3 GLU- 64 13.46 +/- 1.95 1.219% * 0.1057% (0.51 1.00 0.02 0.02) = 0.008% QG1 VAL 65 - HB3 GLU- 75 13.19 +/- 2.24 1.057% * 0.0701% (0.34 1.00 0.02 0.02) = 0.005% QD1 ILE 19 - HB3 GLU- 75 11.63 +/- 1.56 1.725% * 0.0370% (0.18 1.00 0.02 0.02) = 0.004% QD1 ILE 68 - HB3 GLU- 64 9.74 +/- 1.07 1.553% * 0.0405% (0.19 1.00 0.02 0.02) = 0.004% QG1 VAL 40 - HB3 GLU- 64 11.57 +/- 1.68 1.162% * 0.0449% (0.22 1.00 0.02 0.02) = 0.003% QG2 THR 96 - HB3 GLU- 64 16.24 +/- 1.39 0.330% * 0.1452% (0.70 1.00 0.02 0.02) = 0.003% QG2 ILE 68 - HB3 GLU- 64 12.04 +/- 1.16 0.749% * 0.0598% (0.29 1.00 0.02 0.02) = 0.003% QD1 ILE 19 - HB3 GLU- 64 15.12 +/- 1.38 0.451% * 0.0708% (0.34 1.00 0.02 0.02) = 0.002% QG2 ILE 48 - HB3 GLU- 75 16.55 +/- 1.84 0.302% * 0.0689% (0.33 1.00 0.02 0.02) = 0.001% HG12 ILE 19 - HB3 GLU- 75 14.79 +/- 2.08 0.611% * 0.0285% (0.14 1.00 0.02 0.02) = 0.001% HG12 ILE 19 - HB3 GLU- 64 17.35 +/- 1.70 0.299% * 0.0546% (0.26 1.00 0.02 0.02) = 0.001% QG2 VAL 94 - HB3 GLU- 64 18.32 +/- 2.00 0.234% * 0.0598% (0.29 1.00 0.02 0.02) = 0.001% Distance limit 4.00 A violated in 0 structures by 0.01 A, kept. Peak 2137 (8.72, 2.49, 31.14 ppm): 3 chemical-shift based assignments, quality = 0.564, support = 4.56, residual support = 59.9: * O HN VAL 40 - HB VAL 40 2.29 +/- 0.34 99.296% * 99.7510% (0.56 10.0 4.56 59.93) = 99.999% kept HN ILE 101 - HB VAL 40 16.29 +/- 1.50 0.438% * 0.1210% (0.68 1.0 0.02 0.02) = 0.001% HN GLU- 56 - HB VAL 40 21.23 +/- 3.34 0.265% * 0.1279% (0.72 1.0 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 2140 (7.33, 2.15, 31.04 ppm): 18 chemical-shift based assignments, quality = 0.824, support = 5.8, residual support = 111.2: * O HN VAL 47 - HB VAL 47 2.46 +/- 0.18 69.898% * 88.6481% (0.82 10.0 5.87 112.65) = 98.692% kept QE PHE 34 - HB VAL 47 5.46 +/- 1.10 8.850% * 5.5020% (0.93 1.0 1.10 0.61) = 0.776% kept HZ PHE 34 - HB VAL 47 5.99 +/- 1.07 6.361% * 5.1301% (0.93 1.0 1.02 0.61) = 0.520% kept QD PHE 34 - HB VAL 47 7.36 +/- 1.02 2.959% * 0.0952% (0.88 1.0 0.02 0.61) = 0.004% HZ2 TRP 51 - HB VAL 47 8.54 +/- 0.96 2.134% * 0.1004% (0.93 1.0 0.02 10.28) = 0.003% HZ2 TRP 51 - HB2 GLU- 56 9.05 +/- 2.67 3.622% * 0.0192% (0.18 1.0 0.02 0.02) = 0.001% HN ARG+ 84 - HB3 GLU- 75 12.12 +/- 2.00 0.896% * 0.0492% (0.46 1.0 0.02 0.02) = 0.001% QE PHE 34 - HB3 GLU- 75 13.66 +/- 1.69 0.554% * 0.0581% (0.54 1.0 0.02 0.02) = 0.001% QD PHE 34 - HB3 GLU- 75 13.45 +/- 1.58 0.583% * 0.0551% (0.51 1.0 0.02 0.02) = 0.001% HN ARG+ 84 - HB VAL 47 14.88 +/- 1.23 0.339% * 0.0850% (0.79 1.0 0.02 0.02) = 0.000% HN VAL 47 - HB3 GLU- 75 14.40 +/- 1.63 0.470% * 0.0513% (0.48 1.0 0.02 0.02) = 0.000% HZ PHE 34 - HB3 GLU- 75 16.25 +/- 1.91 0.315% * 0.0581% (0.54 1.0 0.02 0.02) = 0.000% QE PHE 34 - HB2 GLU- 56 13.97 +/- 3.13 0.780% * 0.0192% (0.18 1.0 0.02 0.02) = 0.000% HN VAL 47 - HB2 GLU- 56 13.29 +/- 2.78 0.735% * 0.0170% (0.16 1.0 0.02 0.02) = 0.000% QD PHE 34 - HB2 GLU- 56 15.76 +/- 3.50 0.637% * 0.0182% (0.17 1.0 0.02 0.02) = 0.000% HZ PHE 34 - HB2 GLU- 56 14.78 +/- 3.20 0.591% * 0.0192% (0.18 1.0 0.02 0.02) = 0.000% HZ2 TRP 51 - HB3 GLU- 75 19.56 +/- 2.46 0.192% * 0.0581% (0.54 1.0 0.02 0.02) = 0.000% HN ARG+ 84 - HB2 GLU- 56 24.50 +/- 2.61 0.084% * 0.0163% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 2141 (4.70, 1.72, 31.19 ppm): 8 chemical-shift based assignments, quality = 0.969, support = 5.16, residual support = 74.4: * O HA GLN 16 - HB2 GLN 16 2.84 +/- 0.16 69.889% * 99.5954% (0.97 10.0 5.16 74.46) = 99.978% kept HA2 GLY 30 - HB2 GLN 16 6.54 +/- 2.26 13.911% * 0.0644% (0.63 1.0 0.02 0.02) = 0.013% HA LYS+ 20 - HB2 GLN 16 7.63 +/- 2.12 12.403% * 0.0340% (0.33 1.0 0.02 0.02) = 0.006% HA VAL 99 - HB2 GLN 16 13.74 +/- 1.60 0.690% * 0.0961% (0.94 1.0 0.02 0.02) = 0.001% HA ASN 89 - HB2 GLN 16 13.02 +/- 2.73 1.451% * 0.0340% (0.33 1.0 0.02 0.02) = 0.001% HA THR 61 - HB2 GLN 16 16.71 +/- 3.20 0.498% * 0.0864% (0.84 1.0 0.02 0.02) = 0.001% HA THR 39 - HB2 GLN 16 15.37 +/- 1.52 0.568% * 0.0723% (0.70 1.0 0.02 0.02) = 0.001% HA TYR 83 - HB2 GLN 16 15.29 +/- 2.21 0.590% * 0.0174% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 2142 (4.69, 1.89, 31.14 ppm): 8 chemical-shift based assignments, quality = 0.763, support = 4.74, residual support = 74.5: * O HA GLN 16 - HB3 GLN 16 2.60 +/- 0.31 68.644% * 99.5965% (0.76 10.0 4.74 74.46) = 99.983% kept HA2 GLY 30 - HB3 GLN 16 6.46 +/- 2.67 18.182% * 0.0346% (0.27 1.0 0.02 0.02) = 0.009% HA PRO 35 - HB3 GLN 16 13.37 +/- 3.07 10.806% * 0.0346% (0.27 1.0 0.02 0.02) = 0.005% HA ASN 89 - HB3 GLN 16 13.20 +/- 2.68 0.861% * 0.0903% (0.69 1.0 0.02 0.02) = 0.001% HA VAL 99 - HB3 GLN 16 14.79 +/- 1.73 0.480% * 0.0805% (0.62 1.0 0.02 0.02) = 0.001% HA TYR 83 - HB3 GLN 16 16.26 +/- 2.42 0.402% * 0.0605% (0.46 1.0 0.02 0.02) = 0.000% HA THR 61 - HB3 GLN 16 17.51 +/- 3.02 0.306% * 0.0605% (0.46 1.0 0.02 0.02) = 0.000% HA THR 39 - HB3 GLN 16 16.42 +/- 1.76 0.319% * 0.0424% (0.33 1.0 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 2143 (4.26, 2.48, 31.16 ppm): 22 chemical-shift based assignments, quality = 0.92, support = 2.41, residual support = 13.2: HA ASN 76 - HB VAL 40 2.93 +/- 1.22 70.427% * 45.6070% (0.91 2.47 13.30) = 78.959% kept HA GLU- 75 - HB VAL 40 5.39 +/- 0.66 19.062% * 43.5083% (0.97 2.22 13.03) = 20.388% kept HA ALA 42 - HB VAL 40 7.74 +/- 0.14 3.718% * 6.7122% (0.22 1.51 0.80) = 0.613% kept HA ARG+ 84 - HB VAL 40 11.76 +/- 0.94 1.306% * 0.2588% (0.64 0.02 0.02) = 0.008% HA GLU- 64 - HB VAL 40 14.65 +/- 1.89 0.600% * 0.3860% (0.95 0.02 0.02) = 0.006% HA SER 85 - HB VAL 40 15.42 +/- 1.51 0.850% * 0.2588% (0.64 0.02 0.02) = 0.005% HA VAL 94 - HB VAL 40 15.25 +/- 1.83 0.568% * 0.2426% (0.60 0.02 0.02) = 0.003% HA PRO 59 - HB VAL 40 19.38 +/- 2.37 0.404% * 0.2588% (0.64 0.02 0.02) = 0.003% HA GLU- 56 - HB VAL 40 21.17 +/- 3.38 0.251% * 0.3470% (0.86 0.02 0.02) = 0.002% HA VAL 122 - HB VAL 40 28.46 +/- 8.31 0.411% * 0.1644% (0.41 0.02 0.02) = 0.002% HA PRO 52 - HB VAL 40 20.68 +/- 0.73 0.201% * 0.2588% (0.64 0.02 0.02) = 0.001% HB3 SER 49 - HB VAL 40 15.37 +/- 1.02 0.487% * 0.1035% (0.26 0.02 0.02) = 0.001% HA GLU- 107 - HB VAL 40 24.38 +/- 3.48 0.126% * 0.3784% (0.94 0.02 0.02) = 0.001% HA ALA 11 - HB VAL 40 23.93 +/- 2.76 0.136% * 0.3470% (0.86 0.02 0.02) = 0.001% HA ASN 119 - HB VAL 40 27.75 +/- 7.38 0.125% * 0.3784% (0.94 0.02 0.02) = 0.001% HA LEU 90 - HB VAL 40 21.12 +/- 2.50 0.211% * 0.1364% (0.34 0.02 0.02) = 0.001% HA SER 49 - HB VAL 40 16.81 +/- 0.72 0.372% * 0.0701% (0.17 0.02 0.02) = 0.001% HA LYS+ 108 - HB VAL 40 24.55 +/- 4.20 0.159% * 0.1501% (0.37 0.02 0.02) = 0.001% HA GLU- 54 - HB VAL 40 23.96 +/- 2.36 0.142% * 0.1501% (0.37 0.02 0.02) = 0.001% HA GLU- 10 - HB VAL 40 24.21 +/- 2.45 0.132% * 0.1501% (0.37 0.02 0.02) = 0.000% HB3 CYS 121 - HB VAL 40 28.23 +/- 8.18 0.180% * 0.0792% (0.20 0.02 0.02) = 0.000% HA THR 106 - HB VAL 40 24.29 +/- 2.94 0.133% * 0.0541% (0.13 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 2146 (1.89, 1.89, 31.12 ppm): 1 diagonal assignment: * HB3 GLN 16 - HB3 GLN 16 (0.93) kept Peak 2147 (1.69, 1.48, 31.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2148 (1.52, 1.74, 31.23 ppm): 8 chemical-shift based assignments, quality = 0.176, support = 0.02, residual support = 0.02: HD3 LYS+ 108 - HB2 GLN 16 17.61 +/- 6.92 19.111% * 14.0514% (0.19 0.02 0.02) = 25.619% kept QG2 THR 24 - HB2 GLN 16 12.86 +/- 2.28 29.252% * 5.4889% (0.07 0.02 0.02) = 15.318% kept HG3 LYS+ 72 - HB2 GLN 16 22.78 +/- 2.29 5.817% * 21.5288% (0.29 0.02 0.02) = 11.947% kept HB2 LYS+ 72 - HB2 GLN 16 22.06 +/- 2.54 6.865% * 17.7442% (0.24 0.02 0.02) = 11.622% kept HG3 LYS+ 72 - HB3 GLU- 18 21.39 +/- 2.13 7.531% * 15.0765% (0.20 0.02 0.02) = 10.832% kept HD3 LYS+ 108 - HB3 GLU- 18 21.45 +/- 7.85 11.294% * 9.8402% (0.13 0.02 0.02) = 10.602% kept HB2 LYS+ 72 - HB3 GLU- 18 20.58 +/- 1.97 8.156% * 12.4262% (0.17 0.02 0.02) = 9.669% kept QG2 THR 24 - HB3 GLU- 18 16.92 +/- 1.04 11.973% * 3.8438% (0.05 0.02 0.02) = 4.391% kept Distance limit 3.49 A violated in 19 structures by 6.99 A, eliminated. Peak unassigned. Peak 2150 (0.90, 2.48, 31.14 ppm): 10 chemical-shift based assignments, quality = 0.958, support = 4.16, residual support = 59.9: * O QG2 VAL 40 - HB VAL 40 2.12 +/- 0.01 81.679% * 99.3891% (0.96 10.0 4.16 59.93) = 99.982% kept QD1 LEU 67 - HB VAL 40 6.06 +/- 1.68 7.344% * 0.0994% (0.96 1.0 0.02 0.02) = 0.009% QG1 VAL 80 - HB VAL 40 5.70 +/- 0.93 6.788% * 0.0766% (0.74 1.0 0.02 0.02) = 0.006% QG2 VAL 80 - HB VAL 40 7.37 +/- 0.76 2.217% * 0.0412% (0.40 1.0 0.02 0.02) = 0.001% QG1 VAL 47 - HB VAL 40 10.24 +/- 0.69 0.763% * 0.1003% (0.97 1.0 0.02 0.02) = 0.001% QG2 VAL 87 - HB VAL 40 17.34 +/- 1.72 0.166% * 0.0994% (0.96 1.0 0.02 0.02) = 0.000% HG12 ILE 68 - HB VAL 40 11.09 +/- 1.01 0.622% * 0.0250% (0.24 1.0 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB VAL 40 25.20 +/- 7.18 0.119% * 0.0968% (0.93 1.0 0.02 0.02) = 0.000% QG2 VAL 125 - HB VAL 40 26.41 +/- 8.75 0.212% * 0.0412% (0.40 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB VAL 40 25.13 +/- 6.28 0.090% * 0.0310% (0.30 1.0 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 2151 (0.73, 2.48, 31.15 ppm): 9 chemical-shift based assignments, quality = 0.94, support = 4.0, residual support = 59.9: * O QG1 VAL 40 - HB VAL 40 2.11 +/- 0.02 83.503% * 99.1666% (0.94 10.0 4.00 59.93) = 99.961% kept HG LEU 74 - HB VAL 40 5.49 +/- 1.03 8.247% * 0.3036% (0.56 1.0 0.10 38.50) = 0.030% HG3 LYS+ 44 - HB VAL 40 6.25 +/- 0.96 3.887% * 0.0992% (0.94 1.0 0.02 3.35) = 0.005% QG2 VAL 65 - HB VAL 40 11.22 +/- 2.13 1.140% * 0.1039% (0.99 1.0 0.02 0.02) = 0.001% HG3 LYS+ 66 - HB VAL 40 10.10 +/- 1.38 1.069% * 0.0992% (0.94 1.0 0.02 0.02) = 0.001% QD1 ILE 68 - HB VAL 40 9.77 +/- 1.29 1.003% * 0.1012% (0.96 1.0 0.02 0.02) = 0.001% QG2 ILE 48 - HB VAL 40 13.23 +/- 0.74 0.354% * 0.0648% (0.61 1.0 0.02 0.02) = 0.000% QG2 ILE 101 - HB VAL 40 15.49 +/- 1.25 0.231% * 0.0454% (0.43 1.0 0.02 0.02) = 0.000% QG2 THR 96 - HB VAL 40 11.94 +/- 1.66 0.567% * 0.0162% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 2153 (8.92, 1.90, 30.88 ppm): 16 chemical-shift based assignments, quality = 0.37, support = 4.61, residual support = 34.8: * O HN GLN 102 - HB3 GLN 102 2.67 +/- 0.44 79.256% * 99.5217% (0.37 10.0 4.61 34.82) = 99.992% kept HN THR 96 - HB3 GLN 16 13.54 +/- 2.86 6.418% * 0.0273% (0.10 1.0 0.02 0.02) = 0.002% HN PHE 21 - HB3 GLN 16 8.70 +/- 2.07 4.256% * 0.0345% (0.13 1.0 0.02 0.02) = 0.002% HN ARG+ 22 - HB3 GLN 102 11.12 +/- 1.62 1.492% * 0.0710% (0.26 1.0 0.02 0.02) = 0.001% HN PHE 21 - HB3 GLN 102 14.21 +/- 2.00 0.707% * 0.1071% (0.40 1.0 0.02 0.02) = 0.001% HN ARG+ 22 - HB3 GLN 16 12.19 +/- 2.22 1.224% * 0.0228% (0.08 1.0 0.02 0.02) = 0.000% HN GLN 102 - HB3 GLN 16 17.33 +/- 3.48 0.685% * 0.0320% (0.12 1.0 0.02 0.02) = 0.000% HN THR 96 - HB3 GLN 102 20.00 +/- 1.61 0.227% * 0.0848% (0.32 1.0 0.02 0.02) = 0.000% HN THR 96 - HB2 GLU- 75 13.49 +/- 2.27 0.871% * 0.0169% (0.06 1.0 0.02 0.02) = 0.000% HN PHE 21 - HB2 GLU- 10 12.71 +/- 3.41 1.581% * 0.0079% (0.03 1.0 0.02 0.02) = 0.000% HN PHE 21 - HB2 GLU- 75 16.88 +/- 1.51 0.433% * 0.0213% (0.08 1.0 0.02 0.02) = 0.000% HN ARG+ 22 - HB2 GLU- 75 15.63 +/- 1.71 0.608% * 0.0141% (0.05 1.0 0.02 0.02) = 0.000% HN GLN 102 - HB2 GLU- 75 20.57 +/- 1.64 0.246% * 0.0198% (0.07 1.0 0.02 0.02) = 0.000% HN ARG+ 22 - HB2 GLU- 10 15.61 +/- 4.37 0.932% * 0.0052% (0.02 1.0 0.02 0.02) = 0.000% HN GLN 102 - HB2 GLU- 10 20.86 +/- 6.22 0.520% * 0.0073% (0.03 1.0 0.02 0.02) = 0.000% HN THR 96 - HB2 GLU- 10 15.71 +/- 3.23 0.544% * 0.0062% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 2154 (8.78, 2.11, 30.80 ppm): 12 chemical-shift based assignments, quality = 0.563, support = 2.11, residual support = 2.87: HN SER 69 - HB3 GLU- 75 6.50 +/- 2.06 33.297% * 74.6556% (0.61 2.29 3.19) = 84.274% kept HN VAL 62 - HB2 GLU- 56 11.66 +/- 4.82 21.440% * 20.8547% (0.32 1.20 1.21) = 15.158% kept HN VAL 62 - HB VAL 47 7.82 +/- 1.80 18.368% * 0.4812% (0.03 0.33 0.02) = 0.300% kept HN THR 95 - HB3 GLU- 75 15.08 +/- 2.01 3.625% * 0.7208% (0.67 0.02 0.02) = 0.089% HN PHE 34 - HB2 GLU- 56 19.78 +/- 4.21 2.109% * 0.5339% (0.50 0.02 0.02) = 0.038% HN THR 95 - HB2 GLU- 56 20.64 +/- 2.51 0.968% * 1.0059% (0.94 0.02 0.02) = 0.033% HN SER 69 - HB2 GLU- 56 20.97 +/- 3.37 1.014% * 0.9101% (0.85 0.02 0.02) = 0.031% HN PHE 34 - HB3 GLU- 75 17.28 +/- 1.72 2.245% * 0.3826% (0.36 0.02 0.02) = 0.029% HN THR 95 - HB VAL 47 11.86 +/- 1.88 5.361% * 0.0850% (0.08 0.02 0.02) = 0.015% HN VAL 62 - HB3 GLU- 75 17.37 +/- 2.04 1.537% * 0.2481% (0.23 0.02 0.02) = 0.013% HN SER 69 - HB VAL 47 12.10 +/- 0.98 4.019% * 0.0769% (0.07 0.02 0.02) = 0.010% HN PHE 34 - HB VAL 47 11.22 +/- 1.14 6.018% * 0.0451% (0.04 0.02 0.61) = 0.009% Reference assignment not found: HN GLU- 56 - HB2 GLU- 56 Distance limit 3.61 A violated in 9 structures by 1.50 A, kept. Peak 2155 (8.77, 1.98, 30.81 ppm): 20 chemical-shift based assignments, quality = 0.375, support = 1.89, residual support = 1.66: HN VAL 62 - HB3 GLU- 56 12.14 +/- 4.79 15.271% * 59.1874% (0.62 1.02 1.21) = 56.834% kept HN THR 95 - HB2 GLU- 18 5.19 +/- 1.41 25.942% * 13.0143% (0.03 4.59 1.01) = 21.229% kept HN SER 69 - HB2 GLU- 75 7.03 +/- 1.52 12.846% * 17.4796% (0.10 1.80 3.19) = 14.119% kept HN PHE 34 - HB2 GLU- 18 3.96 +/- 1.38 35.989% * 3.3367% (0.03 1.13 4.06) = 7.551% kept HN PHE 34 - HB3 GLU- 56 19.86 +/- 4.71 0.805% * 1.5036% (0.80 0.02 0.02) = 0.076% HN THR 95 - HB3 GLU- 109 21.62 +/- 6.98 1.220% * 0.4575% (0.24 0.02 0.02) = 0.035% HN PHE 34 - HB3 GLU- 109 23.39 +/- 7.12 1.113% * 0.4772% (0.25 0.02 0.02) = 0.033% HN THR 95 - HB3 GLU- 56 20.58 +/- 2.76 0.349% * 1.4414% (0.77 0.02 0.02) = 0.032% HN SER 69 - HB3 GLU- 56 21.04 +/- 3.36 0.358% * 1.0918% (0.58 0.02 0.02) = 0.025% HN PHE 34 - HB2 HIS+ 14 13.24 +/- 2.64 1.714% * 0.1367% (0.07 0.02 0.02) = 0.015% HN THR 95 - HB2 GLU- 75 15.37 +/- 2.01 0.622% * 0.2571% (0.14 0.02 0.02) = 0.010% HN THR 95 - HB2 HIS+ 14 14.91 +/- 2.06 1.040% * 0.1310% (0.07 0.02 0.02) = 0.009% HN SER 69 - HB3 GLU- 109 22.50 +/- 5.14 0.360% * 0.3465% (0.18 0.02 0.02) = 0.008% HN VAL 62 - HB3 GLU- 109 21.32 +/- 3.62 0.324% * 0.3696% (0.20 0.02 0.02) = 0.008% HN PHE 34 - HB2 GLU- 75 17.47 +/- 1.64 0.438% * 0.2681% (0.14 0.02 0.02) = 0.007% HN VAL 62 - HB2 GLU- 75 17.51 +/- 2.07 0.454% * 0.2077% (0.11 0.02 0.02) = 0.006% HN VAL 62 - HB2 HIS+ 14 22.93 +/- 3.22 0.217% * 0.1058% (0.06 0.02 0.02) = 0.001% HN SER 69 - HB2 GLU- 18 17.30 +/- 1.91 0.491% * 0.0430% (0.02 0.02 0.02) = 0.001% HN SER 69 - HB2 HIS+ 14 25.37 +/- 2.52 0.152% * 0.0992% (0.05 0.02 0.02) = 0.001% HN VAL 62 - HB2 GLU- 18 19.57 +/- 2.42 0.295% * 0.0458% (0.02 0.02 0.02) = 0.001% Reference assignment not found: HN GLU- 56 - HB3 GLU- 56 Distance limit 3.54 A violated in 0 structures by 0.17 A, kept. Peak 2157 (4.47, 1.90, 30.85 ppm): 36 chemical-shift based assignments, quality = 0.75, support = 3.68, residual support = 34.7: * O HA GLN 102 - HB3 GLN 102 2.82 +/- 0.29 49.087% * 94.4584% (0.75 10.0 3.69 34.82) = 99.593% kept HA ILE 100 - HB3 GLN 102 7.22 +/- 0.71 3.720% * 4.8748% (0.75 1.0 1.03 0.02) = 0.389% kept HA SER 77 - HB2 GLU- 75 5.75 +/- 0.93 7.169% * 0.0349% (0.06 1.0 0.10 0.02) = 0.005% HA GLU- 50 - HB3 GLN 16 7.43 +/- 4.16 18.810% * 0.0125% (0.10 1.0 0.02 0.75) = 0.005% HA LYS+ 32 - HB3 GLN 16 7.46 +/- 1.98 6.128% * 0.0214% (0.17 1.0 0.02 0.58) = 0.003% HA LYS+ 32 - HB2 GLU- 10 11.25 +/- 4.09 6.984% * 0.0072% (0.06 1.0 0.02 0.02) = 0.001% HA CYS 123 - HB3 GLN 102 24.22 +/- 7.74 0.718% * 0.0396% (0.31 1.0 0.02 0.02) = 0.001% HA MET 126 - HB3 GLN 102 28.82 +/- 8.47 0.166% * 0.0955% (0.76 1.0 0.02 0.02) = 0.000% HA MET 118 - HB3 GLN 102 21.02 +/- 6.03 0.446% * 0.0329% (0.26 1.0 0.02 0.02) = 0.000% HA GLU- 50 - HB3 GLN 102 17.05 +/- 2.54 0.285% * 0.0507% (0.40 1.0 0.02 0.02) = 0.000% HA LYS+ 32 - HB3 GLN 102 22.54 +/- 2.74 0.122% * 0.0864% (0.69 1.0 0.02 0.02) = 0.000% HA GLN 102 - HB3 GLN 16 19.63 +/- 3.42 0.351% * 0.0233% (0.19 1.0 0.02 0.02) = 0.000% HA ILE 100 - HB3 GLN 16 17.50 +/- 2.14 0.278% * 0.0233% (0.19 1.0 0.02 0.02) = 0.000% HA ILE 100 - HB2 GLU- 75 15.77 +/- 2.07 0.350% * 0.0169% (0.13 1.0 0.02 0.02) = 0.000% HB THR 79 - HB2 GLU- 75 9.27 +/- 1.32 1.641% * 0.0027% (0.02 1.0 0.02 0.02) = 0.000% HA MET 126 - HB3 GLN 16 27.81 +/- 9.63 0.171% * 0.0236% (0.19 1.0 0.02 0.02) = 0.000% HA SER 77 - HB3 GLN 102 25.54 +/- 2.24 0.077% * 0.0396% (0.31 1.0 0.02 0.02) = 0.000% HA GLN 102 - HB2 GLU- 10 22.84 +/- 6.63 0.377% * 0.0079% (0.06 1.0 0.02 0.02) = 0.000% HA MET 118 - HB3 GLN 16 21.27 +/- 7.52 0.307% * 0.0081% (0.06 1.0 0.02 0.02) = 0.000% HA CYS 123 - HB3 GLN 16 23.40 +/- 8.47 0.246% * 0.0098% (0.08 1.0 0.02 0.02) = 0.000% HA GLN 102 - HB2 GLU- 75 21.15 +/- 1.83 0.135% * 0.0169% (0.13 1.0 0.02 0.02) = 0.000% HA GLU- 50 - HB2 GLU- 10 15.26 +/- 3.22 0.519% * 0.0042% (0.03 1.0 0.02 0.02) = 0.000% HA ILE 100 - HB2 GLU- 10 21.27 +/- 5.16 0.270% * 0.0079% (0.06 1.0 0.02 0.02) = 0.000% HA LYS+ 32 - HB2 GLU- 75 22.25 +/- 1.67 0.118% * 0.0155% (0.12 1.0 0.02 0.02) = 0.000% HA MET 126 - HB2 GLU- 10 31.25 +/-11.70 0.187% * 0.0079% (0.06 1.0 0.02 0.02) = 0.000% HA MET 126 - HB2 GLU- 75 36.86 +/-11.32 0.086% * 0.0171% (0.14 1.0 0.02 0.02) = 0.000% HA GLU- 50 - HB2 GLU- 75 21.54 +/- 1.65 0.129% * 0.0091% (0.07 1.0 0.02 0.02) = 0.000% HB THR 79 - HB3 GLN 102 25.72 +/- 1.15 0.069% * 0.0149% (0.12 1.0 0.02 0.02) = 0.000% HA SER 77 - HB3 GLN 16 24.55 +/- 1.93 0.087% * 0.0098% (0.08 1.0 0.02 0.02) = 0.000% HA CYS 123 - HB2 GLU- 10 28.03 +/-10.98 0.257% * 0.0033% (0.03 1.0 0.02 0.02) = 0.000% HB THR 79 - HB3 GLN 16 19.34 +/- 2.08 0.214% * 0.0037% (0.03 1.0 0.02 0.02) = 0.000% HA CYS 123 - HB2 GLU- 75 33.31 +/- 9.15 0.081% * 0.0071% (0.06 1.0 0.02 0.02) = 0.000% HA MET 118 - HB2 GLU- 10 26.52 +/- 9.97 0.195% * 0.0027% (0.02 1.0 0.02 0.02) = 0.000% HA MET 118 - HB2 GLU- 75 30.62 +/- 6.32 0.062% * 0.0059% (0.05 1.0 0.02 0.02) = 0.000% HA SER 77 - HB2 GLU- 10 28.83 +/- 2.58 0.050% * 0.0033% (0.03 1.0 0.02 0.02) = 0.000% HB THR 79 - HB2 GLU- 10 23.07 +/- 3.30 0.108% * 0.0012% (0.01 1.0 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 2165 (1.67, 1.38, 30.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2166 (1.47, 1.67, 30.94 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2169 (0.90, 2.15, 31.04 ppm): 30 chemical-shift based assignments, quality = 0.931, support = 4.62, residual support = 108.7: * O QG1 VAL 47 - HB VAL 47 2.12 +/- 0.01 61.334% * 82.1901% (0.94 10.0 4.65 112.65) = 96.150% kept QG2 VAL 40 - HB3 GLU- 75 4.22 +/- 0.81 15.156% * 11.0830% (0.58 1.0 4.41 13.03) = 3.204% kept QD1 LEU 67 - HB VAL 47 5.46 +/- 1.57 9.311% * 3.1096% (0.95 1.0 0.75 0.02) = 0.552% kept QD1 LEU 67 - HB3 GLU- 75 7.56 +/- 1.62 1.979% * 1.9853% (0.60 1.0 0.76 0.21) = 0.075% HG12 ILE 68 - HB3 GLU- 75 10.11 +/- 1.76 0.700% * 0.8072% (0.18 1.0 1.00 0.02) = 0.011% QG2 VAL 40 - HB VAL 47 8.68 +/- 0.91 0.961% * 0.0800% (0.92 1.0 0.02 0.02) = 0.001% QG1 VAL 80 - HB VAL 47 8.57 +/- 1.52 1.180% * 0.0570% (0.65 1.0 0.02 0.02) = 0.001% HG3 LYS+ 117 - HB2 GLU- 56 18.36 +/- 9.24 1.930% * 0.0207% (0.24 1.0 0.02 0.02) = 0.001% QG1 VAL 80 - HB3 GLU- 75 8.76 +/- 1.38 1.066% * 0.0358% (0.41 1.0 0.02 0.02) = 0.001% HG3 LYS+ 117 - HB VAL 47 19.50 +/- 6.79 0.388% * 0.0822% (0.94 1.0 0.02 0.02) = 0.001% QG1 VAL 47 - HB2 GLU- 56 9.44 +/- 1.72 1.159% * 0.0207% (0.24 1.0 0.02 0.02) = 0.000% QG2 VAL 80 - HB VAL 47 10.71 +/- 1.45 0.546% * 0.0404% (0.46 1.0 0.02 0.02) = 0.000% QG1 VAL 47 - HB3 GLU- 75 12.69 +/- 1.60 0.378% * 0.0516% (0.59 1.0 0.02 0.02) = 0.000% QG2 VAL 80 - HB3 GLU- 75 9.86 +/- 1.15 0.662% * 0.0253% (0.29 1.0 0.02 0.02) = 0.000% QG2 VAL 87 - HB VAL 47 15.50 +/- 2.40 0.198% * 0.0800% (0.92 1.0 0.02 0.02) = 0.000% HG12 ILE 68 - HB VAL 47 10.75 +/- 1.32 0.566% * 0.0256% (0.29 1.0 0.02 0.02) = 0.000% QD1 LEU 67 - HB2 GLU- 56 13.77 +/- 2.19 0.280% * 0.0209% (0.24 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB VAL 47 18.61 +/- 4.64 0.172% * 0.0311% (0.36 1.0 0.02 0.02) = 0.000% QG2 VAL 87 - HB3 GLU- 75 18.55 +/- 1.87 0.102% * 0.0502% (0.58 1.0 0.02 0.02) = 0.000% QG2 VAL 125 - HB VAL 47 21.57 +/- 7.27 0.176% * 0.0283% (0.32 1.0 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB3 GLU- 75 27.53 +/- 7.22 0.079% * 0.0516% (0.59 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB2 GLU- 56 17.28 +/- 6.38 0.473% * 0.0078% (0.09 1.0 0.02 0.02) = 0.000% QG2 VAL 40 - HB2 GLU- 56 17.72 +/- 2.52 0.128% * 0.0201% (0.23 1.0 0.02 0.02) = 0.000% QG2 VAL 125 - HB3 GLU- 75 27.92 +/- 9.26 0.138% * 0.0178% (0.20 1.0 0.02 0.02) = 0.000% QG2 VAL 125 - HB2 GLU- 56 19.53 +/- 7.47 0.334% * 0.0071% (0.08 1.0 0.02 0.02) = 0.000% QG1 VAL 80 - HB2 GLU- 56 17.54 +/- 2.85 0.164% * 0.0143% (0.16 1.0 0.02 0.02) = 0.000% QG2 VAL 87 - HB2 GLU- 56 20.67 +/- 2.50 0.080% * 0.0201% (0.23 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB3 GLU- 75 26.39 +/- 6.99 0.068% * 0.0195% (0.22 1.0 0.02 0.02) = 0.000% HG12 ILE 68 - HB2 GLU- 56 18.07 +/- 3.73 0.181% * 0.0064% (0.07 1.0 0.02 0.02) = 0.000% QG2 VAL 80 - HB2 GLU- 56 19.41 +/- 2.83 0.112% * 0.0102% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 2170 (0.74, 2.15, 31.19 ppm): 24 chemical-shift based assignments, quality = 0.612, support = 3.38, residual support = 26.2: * HG3 LYS+ 44 - HB VAL 47 5.96 +/- 0.58 8.844% * 29.5457% (0.77 3.45 33.49) = 28.823% kept QG2 ILE 48 - HB VAL 47 6.05 +/- 0.74 7.944% * 30.5444% (0.47 5.88 42.44) = 26.763% kept QG1 VAL 40 - HB3 GLU- 75 4.75 +/- 0.72 15.470% * 12.2842% (0.57 1.93 13.03) = 20.961% kept QG2 VAL 65 - HB VAL 47 5.47 +/- 1.73 13.639% * 10.5008% (0.75 1.25 0.97) = 15.798% kept HG LEU 74 - HB3 GLU- 75 7.26 +/- 0.50 4.426% * 12.0144% (0.31 3.47 40.06) = 5.866% kept QD1 ILE 68 - HB3 GLU- 75 9.13 +/- 1.12 2.617% * 3.1754% (0.59 0.48 0.02) = 0.917% kept HG3 LYS+ 66 - HB VAL 47 8.23 +/- 2.11 6.842% * 0.7871% (0.77 0.09 0.02) = 0.594% kept QG1 VAL 40 - HB VAL 47 8.01 +/- 1.00 3.362% * 0.1566% (0.70 0.02 0.02) = 0.058% QD1 ILE 68 - HB VAL 47 8.86 +/- 1.27 2.658% * 0.1612% (0.72 0.02 0.02) = 0.047% HG3 LYS+ 44 - HB3 GLU- 75 10.22 +/- 1.81 2.339% * 0.1393% (0.62 0.02 0.02) = 0.036% HG LEU 74 - HB VAL 47 8.60 +/- 1.52 3.615% * 0.0850% (0.38 0.02 0.02) = 0.034% QG2 ILE 101 - HB VAL 47 9.96 +/- 1.68 3.865% * 0.0681% (0.30 0.02 0.02) = 0.029% QG2 VAL 65 - HB3 GLU- 75 13.16 +/- 2.68 1.178% * 0.1371% (0.61 0.02 0.02) = 0.018% HG3 LYS+ 66 - HB3 GLU- 75 11.76 +/- 1.63 1.112% * 0.1393% (0.62 0.02 0.02) = 0.017% QG2 VAL 65 - HB2 GLU- 56 9.14 +/- 3.07 7.283% * 0.0188% (0.08 0.02 0.02) = 0.015% QG2 ILE 48 - HB2 GLU- 56 8.67 +/- 3.50 9.455% * 0.0116% (0.05 0.02 0.02) = 0.012% QG2 ILE 48 - HB3 GLU- 75 16.55 +/- 1.84 0.356% * 0.0845% (0.38 0.02 0.02) = 0.003% QG2 ILE 101 - HB3 GLU- 75 15.91 +/- 1.34 0.449% * 0.0554% (0.25 0.02 0.02) = 0.003% QD1 ILE 68 - HB2 GLU- 56 14.52 +/- 3.52 0.923% * 0.0180% (0.08 0.02 0.02) = 0.002% QG2 ILE 101 - HB2 GLU- 56 11.54 +/- 2.63 2.077% * 0.0076% (0.03 0.02 0.02) = 0.002% HG3 LYS+ 66 - HB2 GLU- 56 15.68 +/- 4.27 0.518% * 0.0191% (0.09 0.02 0.02) = 0.001% HG3 LYS+ 44 - HB2 GLU- 56 16.21 +/- 3.20 0.417% * 0.0191% (0.09 0.02 0.02) = 0.001% QG1 VAL 40 - HB2 GLU- 56 16.85 +/- 2.65 0.362% * 0.0175% (0.08 0.02 0.02) = 0.001% HG LEU 74 - HB2 GLU- 56 19.09 +/- 2.77 0.247% * 0.0095% (0.04 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.13 A, kept. Peak 2171 (0.11, 2.15, 31.19 ppm): 3 chemical-shift based assignments, quality = 0.784, support = 4.8, residual support = 112.6: * O T QG2 VAL 47 - HB VAL 47 2.11 +/- 0.02 97.887% * 99.1138% (0.78 10.0 10.00 4.80 112.65) = 99.992% kept T QG2 VAL 47 - HB3 GLU- 75 11.43 +/- 1.50 0.854% * 0.7848% (0.62 1.0 10.00 0.02 0.02) = 0.007% T QG2 VAL 47 - HB2 GLU- 56 10.63 +/- 1.87 1.259% * 0.1015% (0.08 1.0 10.00 0.02 0.02) = 0.001% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 2172 (8.39, 2.01, 30.52 ppm): 10 chemical-shift based assignments, quality = 0.191, support = 2.64, residual support = 6.07: * HN LYS+ 108 - HB3 GLU- 107 3.19 +/- 0.51 87.202% * 93.4773% (0.19 2.65 6.07) = 99.926% kept HN GLY 71 - HB3 GLU- 107 18.75 +/- 5.52 1.250% * 1.5448% (0.42 0.02 0.02) = 0.024% HN GLY 71 - HB3 GLU- 75 9.98 +/- 1.96 5.277% * 0.2752% (0.07 0.02 0.02) = 0.018% HN LYS+ 108 - HB2 HIS+ 14 21.64 +/- 6.89 0.876% * 0.8166% (0.22 0.02 0.02) = 0.009% HN LYS+ 108 - HB3 GLU- 10 20.90 +/- 8.82 1.096% * 0.5657% (0.15 0.02 0.02) = 0.008% HN GLY 71 - HB2 HIS+ 14 25.65 +/- 3.48 0.312% * 1.7854% (0.48 0.02 0.02) = 0.007% HN GLY 71 - HB3 GLU- 10 23.03 +/- 4.45 0.438% * 1.2369% (0.33 0.02 0.02) = 0.007% HN LYS+ 108 - HB3 GLU- 56 17.22 +/- 4.96 2.858% * 0.0540% (0.01 0.02 0.02) = 0.002% HN GLY 71 - HB3 GLU- 56 22.36 +/- 3.03 0.435% * 0.1181% (0.03 0.02 0.02) = 0.001% HN LYS+ 108 - HB3 GLU- 75 25.15 +/- 4.21 0.257% * 0.1259% (0.03 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.04 A, kept. Peak 2173 (8.29, 1.93, 30.53 ppm): 24 chemical-shift based assignments, quality = 0.715, support = 0.599, residual support = 0.0483: HN ALA 91 - HB2 GLU- 10 11.49 +/- 7.41 21.259% * 56.2673% (0.78 0.75 0.02) = 68.032% kept HN ASN 89 - HB2 GLU- 10 10.86 +/- 8.30 25.218% * 12.4082% (0.71 0.18 0.02) = 17.797% kept HN ALA 91 - HB3 GLU- 109 25.53 +/- 9.98 9.549% * 17.4482% (0.32 0.56 0.32) = 9.475% kept HN ASP- 28 - HB2 GLU- 10 10.95 +/- 5.53 23.085% * 1.8573% (0.96 0.02 0.02) = 2.438% kept HN ASN 89 - HB3 GLU- 109 24.99 +/- 9.15 9.534% * 3.5450% (0.29 0.13 0.02) = 1.922% kept HN ASP- 28 - HB3 GLU- 109 15.74 +/- 4.32 3.293% * 0.7671% (0.40 0.02 0.02) = 0.144% kept HN VAL 99 - HB3 GLN 102 10.25 +/- 0.47 1.452% * 0.7547% (0.09 0.09 0.02) = 0.062% HN ASP- 28 - HB3 GLN 102 14.13 +/- 3.22 1.092% * 0.5864% (0.30 0.02 0.02) = 0.036% HN VAL 99 - HB2 GLU- 10 17.69 +/- 4.62 0.679% * 0.5210% (0.27 0.02 0.02) = 0.020% HN ASP- 28 - HB3 ARG+ 53 12.72 +/- 2.01 1.004% * 0.2023% (0.10 0.02 0.02) = 0.012% HN VAL 99 - HB3 GLU- 109 16.14 +/- 4.20 0.872% * 0.2152% (0.11 0.02 0.02) = 0.011% HN VAL 99 - HB2 GLU- 75 14.64 +/- 1.30 0.608% * 0.2444% (0.13 0.02 0.02) = 0.008% HN ASP- 28 - HB2 GLU- 75 22.53 +/- 1.87 0.160% * 0.8711% (0.45 0.02 0.02) = 0.008% HN ASP- 28 - HD3 LYS+ 63 22.13 +/- 2.64 0.179% * 0.6020% (0.31 0.02 0.02) = 0.006% HN VAL 99 - HD3 LYS+ 63 16.08 +/- 2.56 0.572% * 0.1689% (0.09 0.02 0.02) = 0.005% HN ALA 91 - HB2 GLU- 75 23.57 +/- 2.69 0.135% * 0.7038% (0.36 0.02 0.02) = 0.005% HN ASN 89 - HB2 GLU- 75 23.15 +/- 2.75 0.137% * 0.6382% (0.33 0.02 0.02) = 0.005% HN ALA 91 - HB3 GLN 102 27.45 +/- 3.79 0.081% * 0.4737% (0.25 0.02 0.02) = 0.002% HN ASN 89 - HB3 GLN 102 26.53 +/- 3.87 0.084% * 0.4296% (0.22 0.02 0.02) = 0.002% HN ALA 91 - HD3 LYS+ 63 30.44 +/- 3.20 0.066% * 0.4863% (0.25 0.02 0.02) = 0.002% HN VAL 99 - HB3 ARG+ 53 15.97 +/- 2.20 0.548% * 0.0567% (0.03 0.02 0.02) = 0.002% HN ALA 91 - HB3 ARG+ 53 24.15 +/- 3.86 0.175% * 0.1634% (0.08 0.02 0.02) = 0.002% HN ASN 89 - HD3 LYS+ 63 30.29 +/- 3.09 0.064% * 0.4410% (0.23 0.02 0.02) = 0.002% HN ASN 89 - HB3 ARG+ 53 23.59 +/- 3.59 0.153% * 0.1482% (0.08 0.02 0.02) = 0.001% Distance limit 3.45 A violated in 0 structures by 0.05 A, kept. Peak 2174 (7.03, 3.07, 30.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2175 (6.98, 3.03, 30.53 ppm): 1 chemical-shift based assignment, quality = 0.597, support = 0.02, residual support = 0.02: HD22 ASN 57 - HB3 HIS+ 14 20.86 +/- 4.76 100.000% *100.0000% (0.60 0.02 0.02) = 100.000% kept Distance limit 3.70 A violated in 20 structures by 17.16 A, eliminated. Peak unassigned. Peak 2176 (4.75, 3.20, 30.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2177 (4.75, 3.06, 30.41 ppm): 2 chemical-shift based assignments, quality = 0.0408, support = 0.71, residual support = 1.37: HA ASN 15 - HB3 HIS+ 14 5.15 +/- 0.51 90.762% * 97.8740% (0.04 0.71 1.37) = 99.779% kept HA LYS+ 20 - HB3 HIS+ 14 13.04 +/- 2.43 9.238% * 2.1260% (0.03 0.02 0.02) = 0.221% kept Distance limit 3.57 A violated in 11 structures by 1.57 A, kept. Not enough quality. Peak unassigned. Peak 2178 (4.58, 3.03, 30.52 ppm): 4 chemical-shift based assignments, quality = 0.398, support = 0.02, residual support = 0.02: HA LEU 17 - HB3 HIS+ 14 9.44 +/- 1.50 71.359% * 6.6640% (0.15 0.02 0.02) = 44.579% kept HA ASP- 25 - HB3 HIS+ 14 17.06 +/- 3.76 21.757% * 14.7325% (0.34 0.02 0.02) = 30.048% kept HA LYS+ 78 - HB3 HIS+ 14 26.89 +/- 2.11 3.511% * 39.8694% (0.91 0.02 0.02) = 13.122% kept HA LYS+ 72 - HB3 HIS+ 14 27.75 +/- 2.88 3.374% * 38.7341% (0.89 0.02 0.02) = 12.252% kept Distance limit 2.90 A violated in 20 structures by 6.38 A, eliminated. Peak unassigned. Peak 2179 (4.27, 2.11, 30.73 ppm): 66 chemical-shift based assignments, quality = 0.701, support = 3.49, residual support = 37.8: * O HA GLU- 56 - HB2 GLU- 56 2.70 +/- 0.20 37.403% * 54.5511% (0.78 10.0 3.87 35.65) = 59.562% kept O HA GLU- 75 - HB3 GLU- 75 2.82 +/- 0.16 32.979% * 41.5995% (0.59 10.0 2.96 41.27) = 40.048% kept HA ASN 76 - HB3 GLU- 75 5.54 +/- 0.46 4.832% * 2.6751% (0.41 1.0 1.88 0.02) = 0.377% kept HA PRO 52 - HB2 GLU- 56 9.40 +/- 1.91 1.886% * 0.0504% (0.72 1.0 0.02 0.02) = 0.003% HA GLU- 64 - HB2 GLU- 56 13.20 +/- 3.62 0.849% * 0.0526% (0.75 1.0 0.02 0.02) = 0.001% HA PRO 59 - HB2 GLU- 56 9.22 +/- 1.88 2.244% * 0.0186% (0.26 1.0 0.02 0.28) = 0.001% HA GLU- 107 - HB2 GLU- 56 17.24 +/- 5.96 0.962% * 0.0375% (0.53 1.0 0.02 0.02) = 0.001% HA ASN 119 - HB2 GLU- 56 20.12 +/- 9.20 0.602% * 0.0375% (0.53 1.0 0.02 0.02) = 0.001% HA ARG+ 84 - HB3 GLU- 75 13.01 +/- 1.96 0.537% * 0.0406% (0.58 1.0 0.02 0.02) = 0.001% HA VAL 122 - HB2 GLU- 56 19.62 +/- 9.03 0.453% * 0.0396% (0.56 1.0 0.02 0.02) = 0.001% HA GLU- 54 - HB2 GLU- 56 7.82 +/- 1.03 1.850% * 0.0084% (0.12 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HB3 GLU- 75 16.71 +/- 2.54 0.277% * 0.0424% (0.60 1.0 0.02 0.02) = 0.000% HA THR 106 - HB2 GLU- 56 17.20 +/- 5.10 0.538% * 0.0186% (0.26 1.0 0.02 0.02) = 0.000% HA SER 85 - HB3 GLU- 75 16.10 +/- 2.16 0.243% * 0.0406% (0.58 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HB2 GLU- 56 13.11 +/- 3.45 0.726% * 0.0115% (0.16 1.0 0.02 0.02) = 0.000% HA VAL 94 - HB3 GLU- 75 17.09 +/- 2.15 0.210% * 0.0394% (0.56 1.0 0.02 0.02) = 0.000% HB3 CYS 121 - HB2 GLU- 56 20.12 +/- 9.11 0.301% * 0.0245% (0.35 1.0 0.02 0.02) = 0.000% HA ALA 11 - HB2 GLU- 56 20.27 +/- 4.34 0.152% * 0.0309% (0.44 1.0 0.02 0.02) = 0.000% HA VAL 94 - HB2 GLU- 56 21.67 +/- 2.82 0.096% * 0.0489% (0.70 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HB2 GLU- 56 17.59 +/- 5.19 0.547% * 0.0084% (0.12 1.0 0.02 0.02) = 0.000% HA CYS 121 - HB2 GLU- 56 20.65 +/- 9.00 0.266% * 0.0168% (0.24 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HB2 GLU- 56 23.27 +/- 3.83 0.084% * 0.0516% (0.73 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HB VAL 47 9.74 +/- 2.05 1.488% * 0.0028% (0.04 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HB2 GLU- 56 22.72 +/- 2.79 0.076% * 0.0504% (0.72 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HB3 GLU- 75 23.84 +/- 3.87 0.081% * 0.0440% (0.63 1.0 0.02 0.02) = 0.000% HA SER 85 - HB2 GLU- 56 23.81 +/- 2.83 0.066% * 0.0504% (0.72 1.0 0.02 0.02) = 0.000% HA ASN 76 - HB2 GLU- 56 22.82 +/- 3.48 0.084% * 0.0353% (0.50 1.0 0.02 0.02) = 0.000% HA PRO 59 - HB3 GLU- 75 21.80 +/- 3.59 0.191% * 0.0150% (0.21 1.0 0.02 0.02) = 0.000% HA LEU 90 - HB2 GLU- 56 25.41 +/- 4.50 0.073% * 0.0353% (0.50 1.0 0.02 0.02) = 0.000% HA PRO 52 - HB3 GLU- 75 23.96 +/- 1.83 0.060% * 0.0406% (0.58 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HB VAL 47 11.82 +/- 2.77 0.793% * 0.0029% (0.04 1.0 0.02 0.02) = 0.000% HA LEU 90 - HB3 GLU- 75 23.14 +/- 3.11 0.075% * 0.0284% (0.41 1.0 0.02 0.02) = 0.000% HA GLU- 107 - HB3 GLU- 75 25.16 +/- 4.35 0.065% * 0.0302% (0.43 1.0 0.02 0.02) = 0.000% HA PRO 52 - HB VAL 47 10.38 +/- 0.75 0.721% * 0.0027% (0.04 1.0 0.02 0.02) = 0.000% HA VAL 122 - HB3 GLU- 75 30.61 +/- 8.35 0.056% * 0.0319% (0.45 1.0 0.02 0.02) = 0.000% HA ASP- 36 - HB3 GLU- 75 16.02 +/- 2.05 0.250% * 0.0068% (0.10 1.0 0.02 0.02) = 0.000% HA ASN 119 - HB3 GLU- 75 30.02 +/- 7.61 0.053% * 0.0302% (0.43 1.0 0.02 0.02) = 0.000% HA GLU- 10 - HB2 GLU- 56 21.07 +/- 5.07 0.165% * 0.0084% (0.12 1.0 0.02 0.02) = 0.000% HA ALA 11 - HB3 GLU- 75 26.24 +/- 3.24 0.055% * 0.0249% (0.35 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HB VAL 47 7.46 +/- 0.64 1.916% * 0.0006% (0.01 1.0 0.02 0.54) = 0.000% HA PRO 59 - HB VAL 47 10.99 +/- 2.23 1.179% * 0.0010% (0.01 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HB VAL 47 13.16 +/- 1.66 0.406% * 0.0027% (0.04 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HB3 GLU- 75 19.77 +/- 1.88 0.112% * 0.0093% (0.13 1.0 0.02 0.02) = 0.000% HA VAL 94 - HB VAL 47 13.47 +/- 2.04 0.373% * 0.0026% (0.04 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HB VAL 47 13.50 +/- 1.40 0.347% * 0.0028% (0.04 1.0 0.02 0.02) = 0.000% HB3 CYS 121 - HB3 GLU- 75 30.42 +/- 8.23 0.047% * 0.0197% (0.28 1.0 0.02 0.02) = 0.000% HA THR 106 - HB3 GLU- 75 24.86 +/- 3.61 0.061% * 0.0150% (0.21 1.0 0.02 0.02) = 0.000% HA ASP- 36 - HB2 GLU- 56 24.51 +/- 4.26 0.095% * 0.0084% (0.12 1.0 0.02 0.02) = 0.000% HA ASN 76 - HB VAL 47 12.63 +/- 1.03 0.397% * 0.0019% (0.03 1.0 0.02 0.02) = 0.000% HA CYS 121 - HB3 GLU- 75 31.14 +/- 8.26 0.044% * 0.0136% (0.19 1.0 0.02 0.02) = 0.000% HA SER 85 - HB VAL 47 15.58 +/- 1.47 0.220% * 0.0027% (0.04 1.0 0.02 0.02) = 0.000% HA ALA 11 - HB VAL 47 17.47 +/- 3.49 0.262% * 0.0016% (0.02 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HB3 GLU- 75 25.57 +/- 4.79 0.060% * 0.0068% (0.10 1.0 0.02 0.02) = 0.000% HA GLU- 107 - HB VAL 47 17.51 +/- 3.53 0.180% * 0.0020% (0.03 1.0 0.02 0.02) = 0.000% HA VAL 122 - HB VAL 47 22.14 +/- 7.31 0.169% * 0.0021% (0.03 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HB3 GLU- 75 26.47 +/- 2.90 0.047% * 0.0068% (0.10 1.0 0.02 0.02) = 0.000% HA GLU- 10 - HB3 GLU- 75 26.21 +/- 2.43 0.047% * 0.0068% (0.10 1.0 0.02 0.02) = 0.000% HA LEU 90 - HB VAL 47 18.95 +/- 1.92 0.121% * 0.0019% (0.03 1.0 0.02 0.02) = 0.000% HA ASN 119 - HB VAL 47 22.21 +/- 6.27 0.103% * 0.0020% (0.03 1.0 0.02 0.02) = 0.000% HB3 CYS 121 - HB VAL 47 22.36 +/- 7.34 0.141% * 0.0013% (0.02 1.0 0.02 0.02) = 0.000% HA THR 106 - HB VAL 47 17.62 +/- 3.01 0.175% * 0.0010% (0.01 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HB VAL 47 13.93 +/- 1.82 0.343% * 0.0004% (0.01 1.0 0.02 0.02) = 0.000% HA ASP- 36 - HB VAL 47 14.86 +/- 0.98 0.240% * 0.0004% (0.01 1.0 0.02 0.02) = 0.000% HA CYS 121 - HB VAL 47 23.02 +/- 7.11 0.118% * 0.0009% (0.01 1.0 0.02 0.02) = 0.000% HA GLU- 10 - HB VAL 47 18.18 +/- 3.42 0.215% * 0.0004% (0.01 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HB VAL 47 17.54 +/- 3.99 0.194% * 0.0004% (0.01 1.0 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 2181 (4.23, 1.91, 30.50 ppm): 70 chemical-shift based assignments, quality = 0.559, support = 2.31, residual support = 15.1: * O T HA GLU- 10 - HB2 GLU- 10 2.68 +/- 0.22 42.921% * 79.5554% (0.57 10.0 10.00 2.33 14.95) = 97.120% kept HA GLU- 54 - HB3 ARG+ 53 5.11 +/- 0.49 6.971% * 6.0719% (0.33 1.0 1.00 2.61 47.65) = 1.204% kept T HA ASN 76 - HB2 GLU- 75 5.17 +/- 0.57 6.674% * 5.9740% (0.07 1.0 10.00 1.31 0.02) = 1.134% kept HA ALA 11 - HB2 GLU- 10 5.50 +/- 0.58 6.374% * 2.0971% (0.26 1.0 1.00 1.15 6.03) = 0.380% kept HA LYS+ 108 - HB3 GLN 102 13.13 +/- 3.93 4.677% * 0.5331% (0.48 1.0 1.00 0.16 0.02) = 0.071% T HA GLU- 12 - HB2 GLU- 10 7.92 +/- 0.94 1.994% * 0.6093% (0.44 1.0 10.00 0.02 0.02) = 0.035% HA SER 49 - HD3 LYS+ 63 14.37 +/- 2.74 2.805% * 0.0863% (0.62 1.0 1.00 0.02 0.02) = 0.007% T HA LYS+ 108 - HB2 GLU- 10 20.94 +/- 8.59 0.293% * 0.7956% (0.57 1.0 10.00 0.02 0.02) = 0.007% HA GLU- 109 - HB3 GLN 102 13.45 +/- 4.54 1.663% * 0.0704% (0.50 1.0 1.00 0.02 0.02) = 0.003% T HA ASN 119 - HB2 GLU- 10 26.61 +/-11.13 0.423% * 0.2738% (0.20 1.0 10.00 0.02 0.02) = 0.003% T HA ASP- 82 - HB2 GLU- 75 9.25 +/- 1.96 1.624% * 0.0669% (0.05 1.0 10.00 0.02 0.02) = 0.003% T HA GLU- 107 - HB2 GLU- 10 21.39 +/- 8.86 0.374% * 0.2738% (0.20 1.0 10.00 0.02 0.02) = 0.003% HA PRO 59 - HB3 ARG+ 53 10.54 +/- 3.62 2.653% * 0.0336% (0.24 1.0 1.00 0.02 0.02) = 0.003% HA PRO 59 - HB3 GLN 102 10.99 +/- 4.23 1.826% * 0.0482% (0.35 1.0 1.00 0.02 0.02) = 0.003% HA ALA 42 - HD3 LYS+ 63 13.65 +/- 2.78 0.927% * 0.0856% (0.61 1.0 1.00 0.02 0.02) = 0.002% HA GLU- 54 - HB3 GLN 102 13.99 +/- 4.16 1.170% * 0.0668% (0.48 1.0 1.00 0.02 0.02) = 0.002% HA SER 49 - HB3 ARG+ 53 10.33 +/- 1.73 1.034% * 0.0519% (0.37 1.0 1.00 0.02 0.02) = 0.002% HA GLU- 109 - HB3 ARG+ 53 16.01 +/- 5.08 0.970% * 0.0491% (0.35 1.0 1.00 0.02 0.02) = 0.001% HA PRO 59 - HD3 LYS+ 63 11.16 +/- 0.92 0.671% * 0.0559% (0.40 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 108 - HB3 ARG+ 53 16.74 +/- 5.48 0.794% * 0.0466% (0.33 1.0 1.00 0.02 0.02) = 0.001% HA GLU- 109 - HB2 GLU- 10 20.75 +/- 8.30 0.435% * 0.0839% (0.60 1.0 1.00 0.02 0.02) = 0.001% HA GLU- 54 - HB2 GLU- 10 18.67 +/- 5.69 0.431% * 0.0796% (0.57 1.0 1.00 0.02 0.02) = 0.001% HA GLU- 107 - HB3 GLN 102 11.74 +/- 3.15 1.243% * 0.0230% (0.16 1.0 1.00 0.02 0.02) = 0.001% HB3 SER 49 - HD3 LYS+ 63 15.32 +/- 2.42 0.680% * 0.0405% (0.29 1.0 1.00 0.02 0.02) = 0.001% HA ASN 119 - HB3 GLN 102 21.52 +/- 7.17 1.153% * 0.0230% (0.16 1.0 1.00 0.02 0.02) = 0.001% HA GLU- 54 - HD3 LYS+ 63 18.52 +/- 4.10 0.319% * 0.0774% (0.55 1.0 1.00 0.02 0.02) = 0.001% HA GLU- 107 - HB3 ARG+ 53 16.75 +/- 5.83 1.434% * 0.0160% (0.11 1.0 1.00 0.02 0.02) = 0.001% T HA ASP- 82 - HB2 GLU- 10 22.22 +/- 3.41 0.094% * 0.2212% (0.16 1.0 10.00 0.02 0.02) = 0.001% HA SER 49 - HB3 GLN 102 17.11 +/- 2.68 0.255% * 0.0745% (0.53 1.0 1.00 0.02 0.02) = 0.001% HA SER 49 - HB2 GLU- 10 18.58 +/- 3.23 0.179% * 0.0887% (0.64 1.0 1.00 0.02 0.02) = 0.000% T HA ASN 76 - HB2 GLU- 10 26.34 +/- 3.06 0.052% * 0.3026% (0.22 1.0 10.00 0.02 0.02) = 0.000% HA GLU- 109 - HD3 LYS+ 63 22.20 +/- 5.37 0.191% * 0.0817% (0.59 1.0 1.00 0.02 0.02) = 0.000% HA ASN 119 - HB3 ARG+ 53 20.01 +/- 8.81 0.968% * 0.0160% (0.11 1.0 1.00 0.02 0.02) = 0.000% T HA LYS+ 108 - HB2 GLU- 75 26.20 +/- 4.58 0.063% * 0.2405% (0.17 1.0 10.00 0.02 0.02) = 0.000% HA GLU- 10 - HB3 GLN 102 22.65 +/- 6.32 0.217% * 0.0668% (0.48 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 108 - HD3 LYS+ 63 22.17 +/- 5.29 0.167% * 0.0774% (0.55 1.0 1.00 0.02 0.02) = 0.000% T HA GLU- 10 - HB2 GLU- 75 26.60 +/- 2.65 0.053% * 0.2405% (0.17 1.0 10.00 0.02 0.02) = 0.000% HA GLU- 10 - HB3 ARG+ 53 18.21 +/- 4.29 0.273% * 0.0466% (0.33 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 49 - HB3 ARG+ 53 12.55 +/- 1.44 0.514% * 0.0244% (0.17 1.0 1.00 0.02 0.02) = 0.000% HA PRO 59 - HB2 GLU- 10 23.71 +/- 5.28 0.204% * 0.0574% (0.41 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 12 - HB3 ARG+ 53 16.81 +/- 3.50 0.298% * 0.0357% (0.26 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 12 - HB3 GLN 102 23.72 +/- 4.59 0.207% * 0.0512% (0.37 1.0 1.00 0.02 0.02) = 0.000% HA ALA 42 - HB2 GLU- 75 13.11 +/- 0.68 0.395% * 0.0266% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 49 - HB2 GLU- 10 17.95 +/- 3.67 0.228% * 0.0417% (0.30 1.0 1.00 0.02 0.02) = 0.000% HA ASN 76 - HD3 LYS+ 63 15.45 +/- 2.30 0.302% * 0.0295% (0.21 1.0 1.00 0.02 0.02) = 0.000% HA ALA 42 - HB2 GLU- 10 22.37 +/- 2.91 0.101% * 0.0879% (0.63 1.0 1.00 0.02 0.02) = 0.000% HA ALA 42 - HB3 GLN 102 20.40 +/- 2.30 0.117% * 0.0738% (0.53 1.0 1.00 0.02 0.02) = 0.000% HA ALA 11 - HB3 GLN 102 22.81 +/- 5.74 0.273% * 0.0306% (0.22 1.0 1.00 0.02 0.02) = 0.000% T HA GLU- 12 - HB2 GLU- 75 28.04 +/- 2.42 0.045% * 0.1842% (0.13 1.0 10.00 0.02 0.02) = 0.000% HB3 SER 49 - HB3 GLN 102 18.21 +/- 2.69 0.205% * 0.0350% (0.25 1.0 1.00 0.02 0.02) = 0.000% HA ALA 42 - HB3 ARG+ 53 19.26 +/- 1.76 0.135% * 0.0515% (0.37 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 107 - HD3 LYS+ 63 21.69 +/- 5.27 0.227% * 0.0267% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA ALA 11 - HB3 ARG+ 53 17.38 +/- 3.93 0.270% * 0.0213% (0.15 1.0 1.00 0.02 0.02) = 0.000% T HA GLU- 107 - HB2 GLU- 75 25.83 +/- 4.13 0.063% * 0.0828% (0.06 1.0 10.00 0.02 0.02) = 0.000% HA PRO 59 - HB2 GLU- 75 22.04 +/- 3.75 0.277% * 0.0173% (0.12 1.0 1.00 0.02 0.02) = 0.000% T HA ASN 119 - HB2 GLU- 75 30.42 +/- 7.68 0.057% * 0.0828% (0.06 1.0 10.00 0.02 0.02) = 0.000% HA ASN 119 - HD3 LYS+ 63 25.72 +/- 6.87 0.155% * 0.0267% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 10 - HD3 LYS+ 63 28.69 +/- 4.16 0.051% * 0.0774% (0.55 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 12 - HD3 LYS+ 63 28.75 +/- 3.37 0.049% * 0.0593% (0.42 1.0 1.00 0.02 0.02) = 0.000% HA SER 49 - HB2 GLU- 75 21.26 +/- 1.62 0.101% * 0.0268% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA ASN 76 - HB3 GLN 102 21.50 +/- 2.51 0.104% * 0.0254% (0.18 1.0 1.00 0.02 0.02) = 0.000% HA ALA 11 - HD3 LYS+ 63 28.15 +/- 4.22 0.049% * 0.0355% (0.25 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 109 - HB2 GLU- 75 26.64 +/- 4.56 0.061% * 0.0254% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 49 - HB2 GLU- 75 19.99 +/- 1.60 0.120% * 0.0126% (0.09 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 82 - HD3 LYS+ 63 24.34 +/- 1.81 0.065% * 0.0215% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 54 - HB2 GLU- 75 26.79 +/- 3.04 0.056% * 0.0240% (0.17 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 82 - HB3 GLN 102 24.66 +/- 2.09 0.063% * 0.0186% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA ASN 76 - HB3 ARG+ 53 25.23 +/- 2.21 0.060% * 0.0177% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA ALA 11 - HB2 GLU- 75 26.62 +/- 3.30 0.060% * 0.0110% (0.08 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 82 - HB3 ARG+ 53 27.72 +/- 1.88 0.042% * 0.0129% (0.09 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 2188 (3.20, 3.20, 30.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2196 (3.02, 3.02, 30.54 ppm): 1 diagonal assignment: * HB3 HIS+ 14 - HB3 HIS+ 14 (0.86) kept Peak 2211 (2.27, 2.02, 30.52 ppm): 40 chemical-shift based assignments, quality = 0.442, support = 2.55, residual support = 20.0: O T HG3 GLU- 107 - HB3 GLU- 107 2.76 +/- 0.21 31.583% * 60.0047% (0.55 10.0 10.00 2.83 10.96) = 69.380% kept * O T HG3 GLU- 75 - HB3 GLU- 75 2.53 +/- 0.19 39.895% * 20.5180% (0.19 10.0 10.00 1.96 41.27) = 29.968% kept T HG2 PRO 112 - HB3 GLU- 10 20.88 +/- 9.37 1.280% * 11.4691% (0.88 1.0 10.00 0.24 0.02) = 0.537% kept T HG3 GLU- 54 - HB3 GLU- 107 15.72 +/- 5.61 1.503% * 0.6856% (0.63 1.0 10.00 0.02 0.02) = 0.038% T HG3 GLU- 107 - HB2 HIS+ 14 22.40 +/- 7.72 0.675% * 0.5548% (0.51 1.0 10.00 0.02 0.02) = 0.014% T HG3 GLU- 107 - HB3 GLU- 10 21.56 +/- 9.18 0.465% * 0.5636% (0.52 1.0 10.00 0.02 0.02) = 0.010% T HG3 GLU- 54 - HB3 GLU- 10 17.96 +/- 5.09 0.345% * 0.6439% (0.59 1.0 10.00 0.02 0.02) = 0.008% T HG3 GLU- 54 - HB2 HIS+ 14 16.79 +/- 4.20 0.303% * 0.6339% (0.58 1.0 10.00 0.02 0.02) = 0.007% HB3 ASN 15 - HB3 GLU- 10 8.74 +/- 2.99 10.679% * 0.0174% (0.16 1.0 1.00 0.02 0.02) = 0.007% HB3 PRO 112 - HB3 GLU- 10 21.20 +/- 9.66 1.750% * 0.0993% (0.91 1.0 1.00 0.02 0.02) = 0.006% HB3 PRO 112 - HB3 GLU- 107 11.81 +/- 3.44 1.042% * 0.1058% (0.97 1.0 1.00 0.02 0.02) = 0.004% HG2 PRO 112 - HB3 GLU- 107 11.08 +/- 2.63 0.711% * 0.1024% (0.94 1.0 1.00 0.02 0.02) = 0.003% HG2 PRO 112 - HB2 HIS+ 14 20.56 +/- 7.90 0.689% * 0.0947% (0.87 1.0 1.00 0.02 0.02) = 0.002% T HG3 GLU- 75 - HB3 GLU- 107 25.86 +/- 4.51 0.053% * 1.0389% (0.95 1.0 10.00 0.02 0.02) = 0.002% HB3 LYS+ 117 - HB3 GLU- 107 19.04 +/- 6.65 0.517% * 0.1039% (0.95 1.0 1.00 0.02 0.02) = 0.002% HB3 PRO 112 - HB2 HIS+ 14 21.00 +/- 8.16 0.522% * 0.0978% (0.90 1.0 1.00 0.02 0.02) = 0.002% HB3 ASN 15 - HB2 HIS+ 14 6.40 +/- 0.69 2.745% * 0.0172% (0.16 1.0 1.00 0.02 1.37) = 0.002% T HG3 GLU- 75 - HB3 GLU- 10 27.53 +/- 3.11 0.035% * 0.9757% (0.89 1.0 10.00 0.02 0.02) = 0.001% T HG3 GLU- 75 - HB2 HIS+ 14 29.02 +/- 2.95 0.029% * 0.9605% (0.88 1.0 10.00 0.02 0.02) = 0.001% HB3 LYS+ 117 - HB2 HIS+ 14 22.77 +/- 9.09 0.278% * 0.0961% (0.88 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 44 - HB3 GLU- 75 11.70 +/- 2.19 1.269% * 0.0152% (0.14 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 117 - HB3 GLU- 10 25.65 +/-10.12 0.174% * 0.0976% (0.89 1.0 1.00 0.02 0.02) = 0.001% HB3 ASN 15 - HB3 GLU- 107 21.72 +/- 7.45 0.748% * 0.0186% (0.17 1.0 1.00 0.02 0.02) = 0.001% HB VAL 80 - HB3 GLU- 107 23.46 +/- 5.22 0.117% * 0.1003% (0.92 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 116 - HB2 HIS+ 14 22.76 +/- 9.19 0.679% * 0.0172% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB VAL 80 - HB3 GLU- 10 18.32 +/- 2.85 0.123% * 0.0942% (0.86 1.0 1.00 0.02 0.02) = 0.000% HB VAL 80 - HB3 GLU- 75 11.14 +/- 1.63 0.584% * 0.0198% (0.18 1.0 1.00 0.02 0.02) = 0.000% T HG2 PRO 112 - HB3 GLU- 75 24.32 +/- 4.65 0.054% * 0.2023% (0.19 1.0 10.00 0.02 0.02) = 0.000% HB VAL 80 - HB2 HIS+ 14 18.80 +/- 2.11 0.106% * 0.0927% (0.85 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 116 - HB3 GLU- 107 17.65 +/- 4.82 0.355% * 0.0186% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HB3 GLU- 107 20.71 +/- 2.78 0.086% * 0.0770% (0.70 1.0 1.00 0.02 0.02) = 0.000% T HG3 GLU- 107 - HB3 GLU- 75 25.66 +/- 4.55 0.051% * 0.1185% (0.11 1.0 10.00 0.02 0.02) = 0.000% T HG3 GLU- 54 - HB3 GLU- 75 26.65 +/- 2.87 0.040% * 0.1354% (0.12 1.0 10.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HB2 HIS+ 14 22.44 +/- 2.37 0.061% * 0.0712% (0.65 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HB3 GLU- 10 23.37 +/- 2.73 0.057% * 0.0723% (0.66 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 116 - HB3 GLU- 10 25.14 +/-10.05 0.191% * 0.0174% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 117 - HB3 GLU- 75 28.31 +/- 6.86 0.056% * 0.0205% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 112 - HB3 GLU- 75 24.77 +/- 4.99 0.052% * 0.0209% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 116 - HB3 GLU- 75 27.58 +/- 6.68 0.054% * 0.0037% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB3 ASN 15 - HB3 GLU- 75 24.30 +/- 2.06 0.048% * 0.0037% (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 2212 (2.22, 1.92, 30.53 ppm): 84 chemical-shift based assignments, quality = 0.425, support = 2.84, residual support = 24.0: * O T HG3 GLN 102 - HB3 GLN 102 2.67 +/- 0.25 19.105% * 40.2583% (0.51 10.0 10.00 3.47 34.82) = 45.538% kept O HG3 GLU- 10 - HB2 GLU- 10 2.54 +/- 0.24 20.962% * 31.0337% (0.41 10.0 1.00 1.93 14.95) = 38.516% kept O HG3 GLU- 109 - HB3 GLU- 109 2.85 +/- 0.19 15.158% * 13.7680% (0.17 10.0 1.00 3.37 17.47) = 12.356% kept HG2 PRO 112 - HB3 GLN 102 11.12 +/- 8.12 10.853% * 4.3501% (0.51 1.0 1.00 2.16 1.93) = 2.795% kept HB2 PRO 52 - HB3 ARG+ 53 5.58 +/- 0.72 2.839% * 4.1147% (0.20 1.0 1.00 5.26 24.88) = 0.692% kept T HG3 MET 126 - HB3 ARG+ 53 25.99 +/-11.93 2.125% * 0.1298% (0.16 1.0 10.00 0.02 0.02) = 0.016% T HG3 GLN 16 - HB2 GLU- 10 11.04 +/- 2.73 0.626% * 0.3471% (0.44 1.0 10.00 0.02 0.02) = 0.013% T HG3 GLN 102 - HB2 GLU- 10 23.04 +/- 6.95 0.232% * 0.6582% (0.83 1.0 10.00 0.02 0.02) = 0.009% T HG3 GLN 102 - HD3 LYS+ 63 14.38 +/- 5.34 0.322% * 0.3574% (0.45 1.0 10.00 0.02 0.02) = 0.007% HA1 GLY 58 - HB3 ARG+ 53 7.41 +/- 3.08 5.818% * 0.0145% (0.18 1.0 1.00 0.02 0.02) = 0.005% HG3 GLU- 18 - HB2 GLU- 10 11.96 +/- 4.17 1.273% * 0.0654% (0.83 1.0 1.00 0.02 0.02) = 0.005% T HG3 GLN 16 - HB3 GLN 102 19.11 +/- 4.27 0.309% * 0.2123% (0.27 1.0 10.00 0.02 0.02) = 0.004% T HG3 MET 97 - HB2 GLU- 10 16.52 +/- 3.30 0.110% * 0.5916% (0.75 1.0 10.00 0.02 0.02) = 0.004% HG2 PRO 112 - HB3 ARG+ 53 14.83 +/- 6.99 3.933% * 0.0162% (0.20 1.0 1.00 0.02 0.02) = 0.004% T HG2 MET 126 - HB3 ARG+ 53 25.78 +/-11.68 1.628% * 0.0321% (0.04 1.0 10.00 0.02 0.02) = 0.003% HB2 PRO 52 - HB2 GLU- 10 15.32 +/- 4.57 0.804% * 0.0637% (0.81 1.0 1.00 0.02 0.02) = 0.003% HB3 ASN 15 - HB2 GLU- 10 8.89 +/- 2.53 2.222% * 0.0225% (0.28 1.0 1.00 0.02 0.02) = 0.003% T HG3 MET 97 - HB3 GLN 102 15.22 +/- 1.84 0.122% * 0.3619% (0.46 1.0 10.00 0.02 0.02) = 0.003% HG2 PRO 112 - HB2 GLU- 10 20.96 +/- 9.23 0.646% * 0.0660% (0.83 1.0 1.00 0.02 0.02) = 0.003% HG2 PRO 112 - HB3 GLU- 109 9.15 +/- 2.10 2.285% * 0.0143% (0.18 1.0 1.00 0.02 0.02) = 0.002% HA1 GLY 58 - HB3 GLN 102 10.95 +/- 3.13 0.827% * 0.0362% (0.46 1.0 1.00 0.02 0.02) = 0.002% T HG3 MET 126 - HB2 GLU- 10 32.02 +/-12.27 0.056% * 0.5282% (0.67 1.0 10.00 0.02 0.02) = 0.002% T HG3 GLN 16 - HB3 ARG+ 53 13.25 +/- 3.71 0.315% * 0.0853% (0.11 1.0 10.00 0.02 0.02) = 0.002% T HG3 GLN 102 - HB3 ARG+ 53 15.64 +/- 4.02 0.165% * 0.1617% (0.20 1.0 10.00 0.02 0.02) = 0.002% T HG3 MET 97 - HD3 LYS+ 63 17.51 +/- 2.70 0.079% * 0.3212% (0.41 1.0 10.00 0.02 0.02) = 0.001% HG3 GLU- 109 - HB3 GLN 102 14.24 +/- 4.30 0.482% * 0.0389% (0.49 1.0 1.00 0.02 0.02) = 0.001% T HG3 MET 126 - HB3 GLN 102 30.08 +/- 8.84 0.041% * 0.3231% (0.41 1.0 10.00 0.02 0.02) = 0.001% HG3 GLU- 109 - HB2 GLU- 10 21.27 +/- 8.79 0.191% * 0.0637% (0.81 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 112 - HD3 LYS+ 63 19.13 +/- 6.79 0.293% * 0.0358% (0.45 1.0 1.00 0.02 0.02) = 0.001% T HG3 GLN 16 - HD3 LYS+ 63 22.51 +/- 4.44 0.054% * 0.1884% (0.24 1.0 10.00 0.02 0.02) = 0.001% T HG3 MET 97 - HB3 ARG+ 53 18.02 +/- 1.94 0.070% * 0.1453% (0.18 1.0 10.00 0.02 0.02) = 0.001% HB2 GLU- 50 - HB2 GLU- 10 15.30 +/- 3.36 0.151% * 0.0637% (0.81 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 18 - HB3 GLU- 109 22.83 +/- 7.65 0.617% * 0.0141% (0.18 1.0 1.00 0.02 0.02) = 0.001% HB2 PRO 52 - HB3 GLN 102 14.92 +/- 3.43 0.217% * 0.0389% (0.49 1.0 1.00 0.02 0.02) = 0.001% T HG2 MET 126 - HB2 GLU- 10 31.95 +/-12.16 0.064% * 0.1305% (0.17 1.0 10.00 0.02 0.02) = 0.000% HB3 GLU- 45 - HD3 LYS+ 63 12.27 +/- 2.28 0.382% * 0.0217% (0.27 1.0 1.00 0.02 0.02) = 0.000% HG3 MET 97 - HB2 GLU- 75 11.71 +/- 2.36 0.302% * 0.0228% (0.29 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HB2 GLU- 10 20.24 +/- 5.10 0.110% * 0.0592% (0.75 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HD3 LYS+ 63 13.23 +/- 1.52 0.181% * 0.0321% (0.41 1.0 1.00 0.02 0.02) = 0.000% HG3 MET 97 - HB3 GLU- 109 19.29 +/- 5.84 0.392% * 0.0128% (0.16 1.0 1.00 0.02 0.02) = 0.000% T HG2 MET 126 - HB3 GLN 102 29.60 +/- 9.26 0.054% * 0.0798% (0.10 1.0 10.00 0.02 0.02) = 0.000% T HG3 MET 126 - HD3 LYS+ 63 34.32 +/- 7.92 0.013% * 0.2868% (0.36 1.0 10.00 0.02 0.02) = 0.000% HB2 GLU- 50 - HD3 LYS+ 63 16.66 +/- 2.22 0.101% * 0.0346% (0.44 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 50 - HB3 GLN 102 16.92 +/- 2.44 0.088% * 0.0389% (0.49 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 50 - HB3 ARG+ 53 11.88 +/- 0.89 0.217% * 0.0156% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 52 - HD3 LYS+ 63 19.00 +/- 3.30 0.083% * 0.0346% (0.44 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 16 - HB3 GLU- 109 18.95 +/- 5.80 0.358% * 0.0075% (0.09 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 102 - HB3 GLU- 109 15.56 +/- 4.03 0.189% * 0.0142% (0.18 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 10 - HB3 GLN 102 23.53 +/- 6.83 0.135% * 0.0196% (0.25 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 109 - HB3 ARG+ 53 17.44 +/- 5.03 0.163% * 0.0156% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB3 ASN 15 - HB3 GLN 102 22.99 +/- 4.47 0.183% * 0.0138% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 52 - HB3 GLU- 109 16.39 +/- 4.22 0.181% * 0.0138% (0.17 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HB3 GLU- 109 15.55 +/- 3.89 0.170% * 0.0128% (0.16 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 109 - HD3 LYS+ 63 23.21 +/- 5.59 0.055% * 0.0346% (0.44 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 18 - HB2 GLU- 75 18.77 +/- 2.34 0.075% * 0.0252% (0.32 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 45 - HB2 GLU- 75 15.31 +/- 1.25 0.105% * 0.0154% (0.20 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 10 - HB3 GLU- 109 22.52 +/- 9.01 0.229% * 0.0069% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 45 - HB2 GLU- 10 22.19 +/- 2.86 0.039% * 0.0400% (0.51 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 45 - HB3 GLN 102 19.25 +/- 2.46 0.058% * 0.0245% (0.31 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 18 - HB3 GLN 102 23.13 +/- 2.46 0.033% * 0.0400% (0.51 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 50 - HB2 GLU- 75 19.31 +/- 1.97 0.054% * 0.0246% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 50 - HB3 GLU- 109 19.14 +/- 4.20 0.092% * 0.0138% (0.17 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HB2 GLU- 75 22.09 +/- 3.01 0.054% * 0.0228% (0.29 1.0 1.00 0.02 0.02) = 0.000% T HG2 MET 126 - HD3 LYS+ 63 33.92 +/- 8.30 0.015% * 0.0709% (0.09 1.0 10.00 0.02 0.02) = 0.000% HG3 GLU- 18 - HD3 LYS+ 63 24.08 +/- 3.18 0.029% * 0.0355% (0.45 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 102 - HB2 GLU- 75 21.72 +/- 2.77 0.039% * 0.0254% (0.32 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 18 - HB3 ARG+ 53 19.46 +/- 1.88 0.057% * 0.0161% (0.20 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 10 - HB3 ARG+ 53 18.94 +/- 4.33 0.100% * 0.0079% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 45 - HB3 ARG+ 53 17.13 +/- 1.66 0.079% * 0.0098% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB3 ASN 15 - HB3 GLU- 109 22.00 +/- 6.70 0.138% * 0.0049% (0.06 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HB2 GLU- 75 24.83 +/- 4.63 0.026% * 0.0255% (0.32 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 52 - HB2 GLU- 75 24.87 +/- 1.78 0.024% * 0.0246% (0.31 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 109 - HB2 GLU- 75 27.46 +/- 4.76 0.023% * 0.0246% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB3 ASN 15 - HB3 ARG+ 53 16.89 +/- 2.89 0.100% * 0.0055% (0.07 1.0 1.00 0.02 0.02) = 0.000% HG3 MET 126 - HB3 GLU- 109 25.65 +/- 6.51 0.047% * 0.0114% (0.14 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 16 - HB2 GLU- 75 22.75 +/- 2.21 0.033% * 0.0134% (0.17 1.0 1.00 0.02 0.02) = 0.000% HG3 MET 126 - HB2 GLU- 75 38.01 +/-11.44 0.020% * 0.0204% (0.26 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 45 - HB3 GLU- 109 23.71 +/- 3.53 0.033% * 0.0087% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB3 ASN 15 - HD3 LYS+ 63 26.40 +/- 3.45 0.022% * 0.0122% (0.15 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 10 - HD3 LYS+ 63 29.74 +/- 3.95 0.015% * 0.0174% (0.22 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 10 - HB2 GLU- 75 27.41 +/- 3.58 0.020% * 0.0124% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB3 ASN 15 - HB2 GLU- 75 24.63 +/- 2.07 0.025% * 0.0087% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG2 MET 126 - HB3 GLU- 109 25.33 +/- 6.39 0.042% * 0.0028% (0.04 1.0 1.00 0.02 0.02) = 0.000% HG2 MET 126 - HB2 GLU- 75 37.72 +/-11.76 0.023% * 0.0050% (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 2222 (2.01, 2.02, 30.52 ppm): 4 diagonal assignments: HB3 GLU- 107 - HB3 GLU- 107 (0.95) kept HB2 HIS+ 14 - HB2 HIS+ 14 (0.81) kept HB3 GLU- 10 - HB3 GLU- 10 (0.73) kept * HB3 GLU- 75 - HB3 GLU- 75 (0.07) kept Peak 2225 (1.93, 1.91, 30.52 ppm): 5 diagonal assignments: * HB2 GLU- 10 - HB2 GLU- 10 (0.58) kept HD3 LYS+ 63 - HD3 LYS+ 63 (0.34) kept HB3 GLN 102 - HB3 GLN 102 (0.24) kept HB2 GLU- 75 - HB2 GLU- 75 (0.13) kept HB3 ARG+ 53 - HB3 ARG+ 53 (0.07) kept Peak 2244 (9.08, 1.90, 30.22 ppm): 6 chemical-shift based assignments, quality = 0.791, support = 5.19, residual support = 47.6: * HN GLU- 54 - HB3 ARG+ 53 3.58 +/- 0.31 88.370% * 98.8548% (0.79 5.19 47.65) = 99.966% kept HN LYS+ 66 - HD3 LYS+ 63 9.61 +/- 1.20 5.477% * 0.3328% (0.69 0.02 0.02) = 0.021% HN LYS+ 66 - HB3 ARG+ 53 16.23 +/- 2.78 1.494% * 0.4264% (0.89 0.02 0.02) = 0.007% HN GLU- 54 - HD3 LYS+ 63 18.09 +/- 3.54 1.197% * 0.2971% (0.62 0.02 0.02) = 0.004% HN GLU- 54 - HB2 GLU- 10 17.49 +/- 5.00 2.849% * 0.0419% (0.09 0.02 0.02) = 0.001% HN LYS+ 66 - HB2 GLU- 10 22.71 +/- 4.66 0.612% * 0.0469% (0.10 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.01 A, kept. Peak 2245 (8.44, 1.90, 30.28 ppm): 20 chemical-shift based assignments, quality = 0.841, support = 5.73, residual support = 52.9: * O HN ARG+ 53 - HB3 ARG+ 53 2.28 +/- 0.24 84.567% * 99.2957% (0.84 10.0 5.73 52.89) = 99.994% kept HN CYS 123 - HB3 ARG+ 53 19.39 +/- 9.54 1.406% * 0.0956% (0.81 1.0 0.02 0.02) = 0.002% HN GLU- 107 - HB3 ARG+ 53 16.78 +/- 5.39 3.500% * 0.0318% (0.27 1.0 0.02 0.02) = 0.001% HN LYS+ 117 - HB3 ARG+ 53 18.04 +/- 8.23 1.464% * 0.0430% (0.36 1.0 0.02 0.02) = 0.001% HN LEU 74 - HD3 LYS+ 63 15.11 +/- 1.76 0.407% * 0.0868% (0.74 1.0 0.02 0.02) = 0.000% HN ARG+ 53 - HD3 LYS+ 63 17.94 +/- 3.76 0.363% * 0.0940% (0.80 1.0 0.02 0.02) = 0.000% HN LEU 74 - HB2 GLU- 75 6.54 +/- 0.96 5.174% * 0.0055% (0.05 1.0 0.02 40.06) = 0.000% HN ARG+ 53 - HB2 GLU- 10 17.10 +/- 4.45 0.761% * 0.0215% (0.18 1.0 0.02 0.02) = 0.000% HN LEU 74 - HB3 ARG+ 53 22.07 +/- 2.33 0.126% * 0.0917% (0.78 1.0 0.02 0.02) = 0.000% HN CYS 123 - HD3 LYS+ 63 27.08 +/- 8.02 0.115% * 0.0905% (0.77 1.0 0.02 0.02) = 0.000% HN CYS 123 - HB2 GLU- 10 26.40 +/-10.86 0.388% * 0.0207% (0.18 1.0 0.02 0.02) = 0.000% HN LYS+ 117 - HD3 LYS+ 63 22.44 +/- 7.42 0.184% * 0.0407% (0.34 1.0 0.02 0.02) = 0.000% HN GLU- 107 - HD3 LYS+ 63 20.96 +/- 5.06 0.214% * 0.0301% (0.26 1.0 0.02 0.02) = 0.000% HN GLU- 107 - HB2 GLU- 10 21.47 +/- 8.85 0.632% * 0.0069% (0.06 1.0 0.02 0.02) = 0.000% HN LYS+ 117 - HB2 GLU- 10 24.79 +/-10.05 0.302% * 0.0093% (0.08 1.0 0.02 0.02) = 0.000% HN LEU 74 - HB2 GLU- 10 23.11 +/- 3.12 0.098% * 0.0198% (0.17 1.0 0.02 0.02) = 0.000% HN CYS 123 - HB2 GLU- 75 31.91 +/- 8.94 0.083% * 0.0058% (0.05 1.0 0.02 0.02) = 0.000% HN ARG+ 53 - HB2 GLU- 75 25.65 +/- 1.84 0.069% * 0.0060% (0.05 1.0 0.02 0.02) = 0.000% HN LYS+ 117 - HB2 GLU- 75 28.05 +/- 6.34 0.078% * 0.0026% (0.02 1.0 0.02 0.02) = 0.000% HN GLU- 107 - HB2 GLU- 75 25.36 +/- 3.58 0.071% * 0.0019% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 2263 (1.39, 1.41, 29.99 ppm): 1 diagonal assignment: * HD3 LYS+ 20 - HD3 LYS+ 20 (0.77) kept Peak 2264 (1.40, 1.38, 29.95 ppm): 1 diagonal assignment: * HD3 LYS+ 20 - HD3 LYS+ 20 (0.85) kept Peak 2265 (1.11, 1.58, 30.00 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2266 (1.04, 1.41, 29.98 ppm): 2 chemical-shift based assignments, quality = 0.705, support = 2.59, residual support = 37.1: * O HG3 LYS+ 20 - HD3 LYS+ 20 2.54 +/- 0.25 98.962% * 99.9611% (0.71 10.0 2.59 37.08) = 100.000% kept HG3 LYS+ 20 - HD3 LYS+ 113 19.96 +/- 7.07 1.038% * 0.0389% (0.27 1.0 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 2267 (1.04, 1.40, 29.97 ppm): 2 chemical-shift based assignments, quality = 0.924, support = 2.59, residual support = 37.1: * O HG3 LYS+ 20 - HD3 LYS+ 20 2.54 +/- 0.25 98.962% * 99.9863% (0.92 10.0 2.59 37.08) = 100.000% kept HG3 LYS+ 20 - HD3 LYS+ 113 19.96 +/- 7.07 1.038% * 0.0137% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 2268 (0.92, 1.58, 30.00 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2270 (8.99, 4.31, 70.99 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2271 (7.22, 3.70, 29.45 ppm): 2 chemical-shift based assignments, quality = 0.466, support = 4.58, residual support = 100.3: * O HN TRP 51 - HB2 TRP 51 2.67 +/- 0.36 92.351% * 94.1351% (0.47 10.0 4.59 100.27) = 99.487% kept HH2 TRP 51 - HB2 TRP 51 6.62 +/- 0.43 7.649% * 5.8649% (0.17 1.0 3.43 100.27) = 0.513% kept Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 2272 (7.21, 3.03, 29.45 ppm): 2 chemical-shift based assignments, quality = 0.391, support = 5.14, residual support = 100.3: * O HN TRP 51 - HB3 TRP 51 2.61 +/- 0.38 93.752% * 89.5312% (0.39 10.0 5.15 100.27) = 99.227% kept HH2 TRP 51 - HB3 TRP 51 6.95 +/- 0.40 6.248% * 10.4688% (0.27 1.0 3.40 100.27) = 0.773% kept Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 2273 (3.70, 3.70, 29.47 ppm): 1 diagonal assignment: * HB2 TRP 51 - HB2 TRP 51 (0.58) kept Peak 2274 (3.70, 3.04, 29.47 ppm): 3 chemical-shift based assignments, quality = 0.392, support = 4.22, residual support = 100.3: * O T HB2 TRP 51 - HB3 TRP 51 1.75 +/- 0.00 99.797% * 99.7997% (0.39 10.0 10.00 4.22 100.27) = 100.000% kept HB3 SER 69 - HB3 TRP 51 16.92 +/- 2.17 0.128% * 0.0978% (0.38 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB3 TRP 51 19.62 +/- 1.48 0.075% * 0.1025% (0.40 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 2275 (3.04, 3.70, 29.49 ppm): 2 chemical-shift based assignments, quality = 0.308, support = 4.22, residual support = 100.3: * O T HB3 TRP 51 - HB2 TRP 51 1.75 +/- 0.00 99.743% * 99.8859% (0.31 10.0 10.00 4.22 100.27) = 100.000% kept HB3 HIS+ 14 - HB2 TRP 51 14.50 +/- 2.87 0.257% * 0.1141% (0.35 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 2276 (2.89, 1.57, 29.33 ppm): 10 chemical-shift based assignments, quality = 0.334, support = 1.93, residual support = 78.6: * O HE3 LYS+ 81 - HD3 LYS+ 81 2.78 +/- 0.19 95.429% * 99.4745% (0.33 10.0 1.00 1.93 78.62) = 99.999% kept HB3 ASN 57 - HD3 LYS+ 32 15.54 +/- 3.39 0.818% * 0.0349% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB2 HIS+ 98 - HD3 LYS+ 81 18.76 +/- 1.83 0.368% * 0.0709% (0.23 1.0 1.00 0.02 0.02) = 0.000% T HE3 LYS+ 60 - HD3 LYS+ 81 27.85 +/- 1.52 0.101% * 0.2078% (0.07 1.0 10.00 0.02 0.02) = 0.000% HB2 CYS 121 - HD3 LYS+ 81 30.98 +/-12.32 0.487% * 0.0300% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB2 HIS+ 98 - HD3 LYS+ 32 16.73 +/- 2.16 0.583% * 0.0220% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB2 CYS 121 - HD3 LYS+ 32 23.08 +/-10.05 1.328% * 0.0093% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB3 ASN 57 - HD3 LYS+ 81 28.35 +/- 2.47 0.102% * 0.1125% (0.37 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 81 - HD3 LYS+ 32 19.04 +/- 2.43 0.352% * 0.0319% (0.10 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 60 - HD3 LYS+ 32 19.49 +/- 3.12 0.433% * 0.0064% (0.02 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 2281 (8.79, 4.00, 70.73 ppm): 4 chemical-shift based assignments, quality = 0.84, support = 4.4, residual support = 32.0: * O HN THR 95 - HB THR 95 2.32 +/- 0.30 93.677% * 99.8488% (0.84 10.0 4.40 32.04) = 99.997% kept HN PHE 34 - HB THR 95 6.96 +/- 1.06 5.084% * 0.0293% (0.25 1.0 0.02 0.02) = 0.002% HN SER 69 - HB THR 95 12.06 +/- 1.55 0.919% * 0.1056% (0.89 1.0 0.02 0.02) = 0.001% HN VAL 62 - HB THR 95 17.96 +/- 2.56 0.319% * 0.0163% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 2282 (8.36, 1.73, 29.27 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2283 (8.23, 2.04, 29.25 ppm): 20 chemical-shift based assignments, quality = 0.53, support = 6.15, residual support = 101.5: * O HN GLU- 45 - HB2 GLU- 45 3.51 +/- 0.31 49.200% * 87.2528% (0.52 10.0 6.31 105.07) = 96.592% kept HN SER 49 - HB2 GLU- 45 5.80 +/- 0.78 12.796% * 11.7213% (0.79 1.0 1.77 0.83) = 3.375% kept HN GLY 58 - HB3 GLU- 54 7.80 +/- 2.04 13.783% * 0.0308% (0.18 1.0 0.02 0.02) = 0.010% HN VAL 105 - HB3 GLU- 54 15.38 +/- 5.55 11.299% * 0.0321% (0.19 1.0 0.02 0.02) = 0.008% HN GLY 58 - HB2 GLU- 45 13.02 +/- 2.26 1.555% * 0.1152% (0.69 1.0 0.02 0.02) = 0.004% HN LEU 67 - HB2 GLU- 45 11.09 +/- 0.76 1.690% * 0.0988% (0.59 1.0 0.02 0.02) = 0.004% HN LYS+ 81 - HB2 GLU- 45 16.13 +/- 0.97 0.526% * 0.0988% (0.59 1.0 0.02 0.02) = 0.001% HN VAL 94 - HB2 GLU- 45 19.81 +/- 1.97 0.325% * 0.1248% (0.75 1.0 0.02 0.02) = 0.001% HN ALA 11 - HB3 GLU- 54 17.49 +/- 4.83 1.531% * 0.0264% (0.16 1.0 0.02 0.02) = 0.001% HN SER 49 - HB3 GLU- 54 13.25 +/- 1.50 1.021% * 0.0355% (0.21 1.0 0.02 0.02) = 0.001% HN VAL 105 - HB2 GLU- 45 22.58 +/- 2.81 0.255% * 0.1202% (0.72 1.0 0.02 0.02) = 0.001% HN GLU- 12 - HB3 GLU- 54 16.47 +/- 4.17 1.357% * 0.0218% (0.13 1.0 0.02 0.02) = 0.001% HN ALA 11 - HB2 GLU- 45 22.26 +/- 2.78 0.239% * 0.0988% (0.59 1.0 0.02 0.02) = 0.001% HN GLU- 12 - HB2 GLU- 45 21.03 +/- 2.43 0.270% * 0.0814% (0.49 1.0 0.02 0.02) = 0.000% HN THR 106 - HB3 GLU- 54 16.21 +/- 6.11 2.565% * 0.0067% (0.04 1.0 0.02 0.02) = 0.000% HN LEU 67 - HB3 GLU- 54 18.01 +/- 3.03 0.444% * 0.0264% (0.16 1.0 0.02 0.02) = 0.000% HN VAL 94 - HB3 GLU- 54 20.81 +/- 3.25 0.339% * 0.0333% (0.20 1.0 0.02 0.02) = 0.000% HN GLU- 45 - HB3 GLU- 54 17.86 +/- 2.13 0.437% * 0.0233% (0.14 1.0 0.02 0.02) = 0.000% HN THR 106 - HB2 GLU- 45 23.62 +/- 3.34 0.220% * 0.0252% (0.15 1.0 0.02 0.02) = 0.000% HN LYS+ 81 - HB3 GLU- 54 25.74 +/- 2.68 0.150% * 0.0264% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 2284 (7.32, 1.46, 29.21 ppm): 14 chemical-shift based assignments, quality = 0.463, support = 6.59, residual support = 166.9: * HN ILE 48 - HG13 ILE 48 2.41 +/- 0.74 72.272% * 30.6377% (0.33 7.01 202.84) = 77.661% kept HN VAL 47 - HG13 ILE 48 4.78 +/- 0.99 9.525% * 66.1911% (0.95 5.18 42.44) = 22.113% kept QE PHE 34 - HG13 ILE 48 8.56 +/- 0.80 2.378% * 1.2843% (0.58 0.17 0.02) = 0.107% kept HZ PHE 34 - HG13 ILE 48 9.01 +/- 0.93 2.104% * 1.1921% (0.58 0.15 0.02) = 0.088% HZ2 TRP 51 - HG13 ILE 48 9.01 +/- 1.24 2.674% * 0.1554% (0.58 0.02 0.02) = 0.015% QD PHE 34 - HG13 ILE 48 10.19 +/- 0.81 1.509% * 0.2512% (0.93 0.02 0.02) = 0.013% HN ARG+ 84 - HG13 ILE 48 19.08 +/- 1.60 0.200% * 0.2562% (0.95 0.02 0.02) = 0.002% HZ2 TRP 51 - HD3 LYS+ 108 13.41 +/- 4.79 3.007% * 0.0038% (0.01 0.02 0.02) = 0.000% QD PHE 34 - HD3 LYS+ 108 18.72 +/- 6.30 1.257% * 0.0061% (0.02 0.02 0.02) = 0.000% QE PHE 34 - HD3 LYS+ 108 17.33 +/- 5.99 1.683% * 0.0038% (0.01 0.02 0.02) = 0.000% HN VAL 47 - HD3 LYS+ 108 18.73 +/- 5.73 0.778% * 0.0062% (0.02 0.02 0.02) = 0.000% HZ PHE 34 - HD3 LYS+ 108 18.96 +/- 6.40 1.027% * 0.0038% (0.01 0.02 0.02) = 0.000% HN ILE 48 - HD3 LYS+ 108 18.34 +/- 5.90 1.377% * 0.0021% (0.01 0.02 0.02) = 0.000% HN ARG+ 84 - HD3 LYS+ 108 23.54 +/- 6.86 0.209% * 0.0062% (0.02 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.01 A, kept. Peak 2285 (4.47, 2.39, 29.25 ppm): 8 chemical-shift based assignments, quality = 0.554, support = 1.93, residual support = 28.3: * O HA GLU- 50 - HB3 GLU- 50 2.60 +/- 0.25 78.777% * 99.3910% (0.55 10.0 1.93 28.30) = 99.975% kept HA LYS+ 32 - HB3 GLU- 50 7.73 +/- 2.85 18.248% * 0.0924% (0.50 1.0 0.02 0.02) = 0.022% HA MET 118 - HB3 GLU- 50 20.98 +/- 7.64 1.263% * 0.0762% (0.41 1.0 0.02 0.02) = 0.001% HA ILE 100 - HB3 GLU- 50 14.88 +/- 1.60 0.603% * 0.1319% (0.71 1.0 0.02 0.57) = 0.001% HA GLN 102 - HB3 GLU- 50 17.57 +/- 1.94 0.332% * 0.1319% (0.71 1.0 0.02 0.02) = 0.001% HA MET 126 - HB3 GLU- 50 27.67 +/- 9.61 0.272% * 0.1167% (0.63 1.0 0.02 0.02) = 0.000% HA CYS 123 - HB3 GLU- 50 23.35 +/- 8.71 0.357% * 0.0300% (0.16 1.0 0.02 0.02) = 0.000% HA SER 77 - HB3 GLU- 50 21.63 +/- 1.45 0.148% * 0.0300% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 2286 (4.46, 1.75, 29.23 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2287 (4.41, 4.00, 70.67 ppm): 14 chemical-shift based assignments, quality = 0.838, support = 2.65, residual support = 32.0: * O HA THR 95 - HB THR 95 3.01 +/- 0.05 80.134% * 99.1152% (0.84 10.0 2.65 32.04) = 99.980% kept HA PRO 86 - HB THR 95 7.90 +/- 1.86 9.098% * 0.1103% (0.93 1.0 0.02 0.02) = 0.013% HA PRO 116 - HB THR 95 23.89 +/- 8.47 0.888% * 0.1133% (0.96 1.0 0.02 0.02) = 0.001% HA SER 88 - HB THR 95 12.01 +/- 1.97 1.747% * 0.0512% (0.43 1.0 0.02 0.02) = 0.001% HA LYS+ 66 - HB THR 95 13.59 +/- 1.74 1.042% * 0.0739% (0.63 1.0 0.02 0.02) = 0.001% HA HIS+ 14 - HB THR 95 15.85 +/- 1.27 0.585% * 0.0991% (0.84 1.0 0.02 0.02) = 0.001% HA PRO 112 - HB THR 95 21.16 +/- 6.02 0.446% * 0.1143% (0.97 1.0 0.02 0.02) = 0.001% HA ALA 91 - HB THR 95 12.29 +/- 0.90 1.264% * 0.0390% (0.33 1.0 0.02 0.02) = 0.001% HA ALA 37 - HB THR 95 12.30 +/- 2.31 2.488% * 0.0176% (0.15 1.0 0.02 0.02) = 0.001% HA PRO 104 - HB THR 95 22.46 +/- 3.83 0.326% * 0.1081% (0.91 1.0 0.02 0.02) = 0.000% HA ASN 57 - HB THR 95 19.95 +/- 2.64 0.331% * 0.0954% (0.81 1.0 0.02 0.02) = 0.000% HA SER 27 - HB THR 95 14.57 +/- 1.92 0.863% * 0.0200% (0.17 1.0 0.02 0.02) = 0.000% HA LYS+ 111 - HB THR 95 21.63 +/- 5.81 0.442% * 0.0226% (0.19 1.0 0.02 0.02) = 0.000% HB THR 24 - HB THR 95 18.69 +/- 0.91 0.345% * 0.0200% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 2289 (4.28, 1.65, 29.22 ppm): 18 chemical-shift based assignments, quality = 0.635, support = 0.02, residual support = 0.02: HA VAL 122 - HB3 MET 126 12.89 +/- 1.44 16.237% * 8.1830% (0.75 0.02 0.02) = 22.208% kept HA PRO 52 - HB3 MET 126 25.28 +/-10.79 8.711% * 8.1830% (0.75 0.02 0.02) = 11.915% kept HB3 CYS 121 - HB3 MET 126 16.02 +/- 2.13 8.791% * 6.6848% (0.62 0.02 0.02) = 9.823% kept HA CYS 121 - HB3 MET 126 15.36 +/- 2.11 10.026% * 5.4006% (0.50 0.02 0.02) = 9.050% kept HA GLU- 56 - HB3 MET 126 26.43 +/-10.66 6.898% * 6.9731% (0.64 0.02 0.02) = 8.040% kept HA ARG+ 84 - HB3 MET 126 31.69 +/-12.52 4.825% * 8.1830% (0.75 0.02 0.02) = 6.599% kept HA VAL 94 - HB3 MET 126 30.62 +/-11.78 3.912% * 8.2744% (0.76 0.02 0.02) = 5.410% kept HA LEU 90 - HB3 MET 126 31.29 +/-12.10 3.891% * 7.8971% (0.73 0.02 0.02) = 5.136% kept HA ASN 119 - HB3 MET 126 17.14 +/- 3.80 9.232% * 2.8477% (0.26 0.02 0.02) = 4.394% kept HA SER 85 - HB3 MET 126 31.51 +/-12.61 3.200% * 8.1830% (0.75 0.02 0.02) = 4.376% kept HA THR 106 - HB3 MET 126 26.61 +/- 7.53 2.481% * 5.7345% (0.53 0.02 0.02) = 2.378% kept HA GLU- 75 - HB3 MET 126 36.27 +/-11.32 2.328% * 5.4006% (0.50 0.02 0.02) = 2.102% kept HA ALA 11 - HB3 MET 126 29.92 +/-11.93 5.571% * 2.0817% (0.19 0.02 0.02) = 1.938% kept HA ASN 76 - HB3 MET 126 35.79 +/-11.44 4.074% * 2.5767% (0.24 0.02 0.02) = 1.755% kept HA GLU- 107 - HB3 MET 126 26.01 +/- 7.69 3.217% * 2.8477% (0.26 0.02 0.02) = 1.531% kept HA ASP- 36 - HB3 MET 126 34.64 +/-12.48 2.353% * 3.4321% (0.32 0.02 0.02) = 1.350% kept HA GLU- 64 - HB3 MET 126 30.39 +/- 7.46 1.390% * 5.7345% (0.53 0.02 0.02) = 1.333% kept HB3 SER 49 - HB3 MET 126 28.93 +/-10.09 2.863% * 1.3828% (0.13 0.02 0.02) = 0.662% kept Distance limit 3.79 A violated in 19 structures by 6.47 A, eliminated. Peak unassigned. Peak 2290 (4.00, 4.00, 70.68 ppm): 1 diagonal assignment: * HB THR 95 - HB THR 95 (0.95) kept Peak 2295 (3.29, 3.28, 29.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2299 (3.13, 1.81, 29.24 ppm): 15 chemical-shift based assignments, quality = 0.845, support = 1.24, residual support = 23.4: O T HE3 LYS+ 108 - HG3 LYS+ 108 3.01 +/- 0.59 28.255% * 42.6637% (0.91 10.0 10.00 1.00 18.24) = 43.545% kept * O T HE3 LYS+ 72 - HD3 LYS+ 72 2.91 +/- 0.19 26.674% * 44.9184% (0.96 10.0 10.00 1.55 34.39) = 43.282% kept O T HE3 LYS+ 117 - HD3 LYS+ 117 2.65 +/- 0.26 35.109% * 10.3698% (0.22 10.0 10.00 1.00 4.31) = 13.152% kept T HE3 LYS+ 117 - HG3 LYS+ 108 18.67 +/- 5.99 0.655% * 0.4266% (0.91 1.0 10.00 0.02 0.02) = 0.010% HB3 HIS+ 98 - HD3 LYS+ 72 10.16 +/- 2.59 4.903% * 0.0191% (0.41 1.0 1.00 0.02 0.02) = 0.003% T HE3 LYS+ 117 - HD3 LYS+ 72 28.90 +/- 7.80 0.110% * 0.4403% (0.94 1.0 10.00 0.02 0.02) = 0.002% T HE3 LYS+ 108 - HD3 LYS+ 117 19.11 +/- 5.64 0.442% * 0.1037% (0.22 1.0 10.00 0.02 0.02) = 0.002% T HE3 LYS+ 108 - HD3 LYS+ 72 24.41 +/- 5.48 0.086% * 0.4403% (0.94 1.0 10.00 0.02 0.02) = 0.001% T HE3 LYS+ 72 - HG3 LYS+ 108 25.16 +/- 5.70 0.064% * 0.4353% (0.93 1.0 10.00 0.02 0.02) = 0.001% HB3 ASP- 25 - HG3 LYS+ 108 13.79 +/- 4.82 0.584% * 0.0237% (0.51 1.0 1.00 0.02 0.02) = 0.001% HB3 HIS+ 98 - HG3 LYS+ 108 16.72 +/- 5.50 0.661% * 0.0185% (0.40 1.0 1.00 0.02 0.02) = 0.000% T HE3 LYS+ 72 - HD3 LYS+ 117 29.53 +/- 7.82 0.090% * 0.1058% (0.23 1.0 10.00 0.02 0.02) = 0.000% HB3 HIS+ 98 - HD3 LYS+ 117 22.58 +/- 6.53 2.091% * 0.0045% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 25 - HD3 LYS+ 72 24.24 +/- 3.36 0.060% * 0.0245% (0.53 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 25 - HD3 LYS+ 117 20.67 +/- 6.48 0.216% * 0.0058% (0.12 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 2300 (3.10, 3.28, 29.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2304 (2.97, 1.66, 29.27 ppm): 4 chemical-shift based assignments, quality = 0.456, support = 0.02, residual support = 0.02: T HE3 LYS+ 113 - HB3 MET 126 20.48 +/- 5.88 31.805% * 38.3498% (0.50 10.00 0.02 0.02) = 42.963% kept T HE2 LYS+ 117 - HB3 MET 126 20.77 +/- 5.60 30.835% * 35.9563% (0.46 10.00 0.02 0.02) = 39.054% kept T HE3 LYS+ 55 - HB3 MET 126 25.58 +/- 9.08 20.751% * 20.2215% (0.26 10.00 0.02 0.02) = 14.781% kept HB2 PHE 21 - HB3 MET 126 27.78 +/- 9.07 16.609% * 5.4724% (0.71 1.00 0.02 0.02) = 3.202% kept Distance limit 2.81 A violated in 18 structures by 12.60 A, eliminated. Peak unassigned. Peak 2306 (2.91, 2.91, 29.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2315 (2.44, 2.23, 29.30 ppm): 4 chemical-shift based assignments, quality = 0.452, support = 4.67, residual support = 105.1: * O HG3 GLU- 45 - HB3 GLU- 45 2.51 +/- 0.24 97.195% * 99.7115% (0.45 10.0 4.67 105.07) = 99.997% kept HG3 GLU- 45 - HB2 GLU- 50 11.04 +/- 1.13 1.372% * 0.0849% (0.38 1.0 0.02 0.02) = 0.001% HG2 PRO 112 - HB2 GLU- 50 16.01 +/- 6.00 1.160% * 0.0937% (0.42 1.0 0.02 0.02) = 0.001% HG2 PRO 112 - HB3 GLU- 45 19.77 +/- 4.82 0.273% * 0.1099% (0.50 1.0 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 2316 (2.45, 2.04, 29.30 ppm): 4 chemical-shift based assignments, quality = 0.509, support = 4.42, residual support = 105.0: * O HG3 GLU- 45 - HB2 GLU- 45 2.87 +/- 0.15 95.491% * 97.8278% (0.51 10.0 1.00 4.43 105.07) = 99.942% kept T HG2 PRO 112 - HB3 GLU- 54 13.90 +/- 6.26 3.731% * 1.3578% (0.09 1.0 10.00 0.16 0.02) = 0.054% T HG2 PRO 112 - HB2 GLU- 45 19.63 +/- 4.72 0.416% * 0.7935% (0.41 1.0 10.00 0.02 0.02) = 0.004% HG3 GLU- 45 - HB3 GLU- 54 19.34 +/- 2.04 0.362% * 0.0208% (0.11 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 2317 (2.38, 2.39, 29.25 ppm): 1 diagonal assignment: * HB3 GLU- 50 - HB3 GLU- 50 (0.59) kept Peak 2325 (2.05, 2.23, 29.30 ppm): 28 chemical-shift based assignments, quality = 0.923, support = 4.23, residual support = 105.1: * O HB2 GLU- 45 - HB3 GLU- 45 1.75 +/- 0.00 89.885% * 98.8324% (0.92 10.0 4.23 105.07) = 99.996% kept HB VAL 62 - HB3 GLU- 45 7.31 +/- 1.88 2.027% * 0.0344% (0.32 1.0 0.02 19.70) = 0.001% HB2 GLU- 45 - HB2 GLU- 50 9.50 +/- 0.99 0.623% * 0.0803% (0.75 1.0 0.02 0.02) = 0.001% HG3 GLU- 64 - HB3 GLU- 45 11.73 +/- 2.23 0.632% * 0.0491% (0.46 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - HB2 GLU- 50 16.01 +/- 6.00 0.427% * 0.0556% (0.52 1.0 0.02 0.02) = 0.000% HG2 PRO 116 - HB2 GLU- 50 17.39 +/- 8.34 1.868% * 0.0111% (0.10 1.0 0.02 0.02) = 0.000% HB3 PRO 31 - HB2 GLU- 50 10.74 +/- 2.57 0.892% * 0.0228% (0.21 1.0 0.02 0.02) = 0.000% HG3 PRO 86 - HB2 GLU- 50 16.68 +/- 4.14 0.238% * 0.0819% (0.76 1.0 0.02 0.02) = 0.000% HB3 GLU- 64 - HB3 GLU- 45 12.19 +/- 1.80 0.424% * 0.0344% (0.32 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HB3 GLU- 45 15.24 +/- 1.65 0.169% * 0.0701% (0.65 1.0 0.02 0.02) = 0.000% HG3 GLU- 64 - HB2 GLU- 50 14.08 +/- 2.54 0.283% * 0.0399% (0.37 1.0 0.02 0.02) = 0.000% HB VAL 62 - HB2 GLU- 50 11.74 +/- 1.72 0.400% * 0.0279% (0.26 1.0 0.02 0.02) = 0.000% HB3 LYS+ 110 - HB2 GLU- 50 18.24 +/- 4.63 0.149% * 0.0656% (0.61 1.0 0.02 0.02) = 0.000% HB3 GLU- 54 - HB2 GLU- 50 12.79 +/- 1.30 0.260% * 0.0367% (0.34 1.0 0.02 0.02) = 0.000% HG3 PRO 86 - HB3 GLU- 45 21.24 +/- 3.01 0.087% * 0.1008% (0.94 1.0 0.02 0.02) = 0.000% HB3 GLU- 64 - HB2 GLU- 50 13.63 +/- 2.38 0.270% * 0.0279% (0.26 1.0 0.02 0.02) = 0.000% HB3 GLU- 10 - HB2 GLU- 50 15.36 +/- 3.22 0.224% * 0.0279% (0.26 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 GLU- 45 19.77 +/- 4.82 0.088% * 0.0685% (0.64 1.0 0.02 0.02) = 0.000% HB3 LYS+ 110 - HB3 GLU- 45 22.12 +/- 4.74 0.063% * 0.0807% (0.75 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HB2 GLU- 50 19.02 +/- 2.18 0.086% * 0.0570% (0.53 1.0 0.02 0.02) = 0.000% HB3 GLU- 54 - HB3 GLU- 45 18.40 +/- 2.01 0.090% * 0.0452% (0.42 1.0 0.02 0.02) = 0.000% HG2 PRO 116 - HB3 GLU- 45 20.32 +/- 7.29 0.254% * 0.0136% (0.13 1.0 0.02 0.02) = 0.000% HB ILE 101 - HB2 GLU- 50 15.00 +/- 1.66 0.162% * 0.0204% (0.19 1.0 0.02 0.02) = 0.000% HB ILE 101 - HB3 GLU- 45 18.07 +/- 1.59 0.089% * 0.0251% (0.23 1.0 0.02 0.02) = 0.000% HB3 PRO 31 - HB3 GLU- 45 18.59 +/- 1.05 0.078% * 0.0280% (0.26 1.0 0.02 0.02) = 0.000% HB3 GLU- 10 - HB3 GLU- 45 22.36 +/- 2.83 0.054% * 0.0344% (0.32 1.0 0.02 0.02) = 0.000% HB3 GLU- 107 - HB2 GLU- 50 18.54 +/- 4.16 0.128% * 0.0126% (0.12 1.0 0.02 0.02) = 0.000% HB3 GLU- 107 - HB3 GLU- 45 22.78 +/- 2.94 0.051% * 0.0156% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 2337 (1.82, 1.81, 29.24 ppm): 3 diagonal assignments: * HD3 LYS+ 72 - HD3 LYS+ 72 (0.97) kept HG3 LYS+ 108 - HG3 LYS+ 108 (0.88) kept HD3 LYS+ 117 - HD3 LYS+ 117 (0.21) kept Peak 2340 (1.75, 2.38, 29.24 ppm): 8 chemical-shift based assignments, quality = 0.837, support = 0.979, residual support = 0.957: HB2 LEU 17 - HB3 GLU- 50 4.70 +/- 3.08 51.522% * 39.7282% (0.85 1.04 0.97) = 78.478% kept HB ILE 48 - HB3 GLU- 50 8.19 +/- 0.67 7.702% * 35.1652% (0.81 0.97 1.27) = 10.385% kept HD3 PRO 59 - HB3 GLU- 50 11.18 +/- 2.41 12.659% * 20.8299% (0.75 0.62 0.60) = 10.110% kept HB2 LYS+ 117 - HB3 GLU- 50 18.41 +/- 8.79 17.914% * 0.8014% (0.89 0.02 0.02) = 0.550% kept HB3 GLU- 18 - HB3 GLU- 50 10.00 +/- 2.10 3.592% * 2.3812% (0.20 0.26 0.02) = 0.328% kept HB3 LEU 23 - HB3 GLU- 50 10.37 +/- 1.49 4.519% * 0.7925% (0.88 0.02 0.17) = 0.137% kept HB2 ARG+ 84 - HB3 GLU- 50 14.82 +/- 2.70 1.200% * 0.1416% (0.16 0.02 0.02) = 0.007% HG2 ARG+ 84 - HB3 GLU- 50 16.30 +/- 2.50 0.892% * 0.1600% (0.18 0.02 0.02) = 0.005% Distance limit 3.11 A violated in 1 structures by 0.55 A, kept. Peak 2356 (1.67, 1.67, 29.25 ppm): 1 diagonal assignment: * HB3 MET 126 - HB3 MET 126 (0.87) kept Peak 2387 (1.51, 1.81, 29.24 ppm): 15 chemical-shift based assignments, quality = 0.928, support = 2.0, residual support = 31.9: O HB2 LYS+ 72 - HD3 LYS+ 72 2.78 +/- 0.53 33.857% * 39.9449% (0.92 10.0 2.13 34.39) = 42.378% kept * O HG3 LYS+ 72 - HD3 LYS+ 72 2.71 +/- 0.28 31.779% * 42.4149% (0.98 10.0 2.24 34.39) = 42.237% kept O HD3 LYS+ 108 - HG3 LYS+ 108 2.83 +/- 0.19 28.106% * 17.4677% (0.81 10.0 1.00 18.24) = 15.384% kept QB ALA 70 - HD3 LYS+ 72 6.06 +/- 0.90 3.662% * 0.0067% (0.15 1.0 0.02 3.45) = 0.001% HG3 LYS+ 72 - HG3 LYS+ 108 23.07 +/- 5.31 0.108% * 0.0410% (0.95 1.0 0.02 0.02) = 0.000% HB2 LYS+ 72 - HG3 LYS+ 108 23.09 +/- 5.28 0.106% * 0.0386% (0.89 1.0 0.02 0.02) = 0.000% HD3 LYS+ 108 - HD3 LYS+ 117 18.83 +/- 5.28 0.448% * 0.0089% (0.20 1.0 0.02 0.02) = 0.000% HD3 LYS+ 108 - HD3 LYS+ 72 23.69 +/- 5.40 0.078% * 0.0361% (0.83 1.0 0.02 0.02) = 0.000% HG3 LYS+ 72 - HD3 LYS+ 117 27.84 +/- 7.04 0.188% * 0.0104% (0.24 1.0 0.02 0.02) = 0.000% QB ALA 70 - HD3 LYS+ 117 22.75 +/- 6.76 0.948% * 0.0016% (0.04 1.0 0.02 0.02) = 0.000% HB2 LYS+ 72 - HD3 LYS+ 117 27.50 +/- 6.66 0.110% * 0.0098% (0.23 1.0 0.02 0.02) = 0.000% HB3 LYS+ 44 - HD3 LYS+ 72 15.59 +/- 1.60 0.183% * 0.0059% (0.14 1.0 0.02 0.02) = 0.000% QB ALA 70 - HG3 LYS+ 108 19.10 +/- 4.86 0.162% * 0.0065% (0.15 1.0 0.02 0.02) = 0.000% HB3 LYS+ 44 - HG3 LYS+ 108 20.59 +/- 4.55 0.133% * 0.0057% (0.13 1.0 0.02 0.02) = 0.000% HB3 LYS+ 44 - HD3 LYS+ 117 21.53 +/- 5.91 0.131% * 0.0014% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 2.71 A violated in 0 structures by 0.00 A, kept. Peak 2391 (1.46, 1.67, 29.25 ppm): 13 chemical-shift based assignments, quality = 0.741, support = 0.02, residual support = 0.02: T HG3 PRO 52 - HB3 MET 126 25.36 +/-10.39 11.002% * 23.1675% (0.75 10.00 0.02 0.02) = 32.966% kept T HG3 LYS+ 60 - HB3 MET 126 29.94 +/- 8.47 6.054% * 28.8685% (0.93 10.00 0.02 0.02) = 22.604% kept T HG2 PRO 59 - HB3 MET 126 27.55 +/- 8.72 5.770% * 28.8685% (0.93 10.00 0.02 0.02) = 21.545% kept T HG3 LYS+ 113 - HB3 MET 126 20.79 +/- 5.48 12.710% * 8.9300% (0.29 10.00 0.02 0.02) = 14.679% kept HG13 ILE 48 - HB3 MET 126 29.27 +/- 9.07 5.010% * 2.7922% (0.90 1.00 0.02 0.02) = 1.809% kept HG LEU 90 - HB3 MET 126 31.04 +/-11.58 8.784% * 1.5222% (0.49 1.00 0.02 0.02) = 1.729% kept HD3 LYS+ 113 - HB3 MET 126 21.38 +/- 5.63 12.163% * 0.6441% (0.21 1.00 0.02 0.02) = 1.013% kept HG3 LYS+ 55 - HB3 MET 126 25.48 +/-10.15 10.778% * 0.7214% (0.23 1.00 0.02 0.02) = 1.006% kept HB3 LEU 67 - HB3 MET 126 31.62 +/- 9.96 3.101% * 2.1009% (0.68 1.00 0.02 0.02) = 0.843% kept QB ALA 70 - HB3 MET 126 28.91 +/-10.30 9.244% * 0.5726% (0.19 1.00 0.02 0.02) = 0.685% kept QG2 THR 38 - HB3 MET 126 26.21 +/- 8.91 8.035% * 0.4464% (0.14 1.00 0.02 0.02) = 0.464% kept HG3 ARG+ 22 - HB3 MET 126 29.19 +/- 8.72 4.496% * 0.7214% (0.23 1.00 0.02 0.02) = 0.420% kept HB3 LYS+ 44 - HB3 MET 126 31.88 +/- 8.86 2.852% * 0.6441% (0.21 1.00 0.02 0.02) = 0.238% kept Distance limit 2.40 A violated in 20 structures by 11.39 A, eliminated. Peak unassigned. Peak 2403 (1.09, 4.00, 70.67 ppm): 3 chemical-shift based assignments, quality = 0.765, support = 3.08, residual support = 32.0: * O T QG2 THR 95 - HB THR 95 2.16 +/- 0.01 97.923% * 99.6868% (0.77 10.0 10.00 3.08 32.04) = 99.998% kept QG2 THR 79 - HB THR 95 8.71 +/- 1.28 1.869% * 0.0951% (0.73 1.0 1.00 0.02 0.02) = 0.002% T QG2 THR 61 - HB THR 95 17.40 +/- 1.69 0.208% * 0.2180% (0.17 1.0 10.00 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 2407 (0.95, 2.39, 29.27 ppm): 9 chemical-shift based assignments, quality = 0.679, support = 0.553, residual support = 3.44: QG2 ILE 29 - HB3 GLU- 50 3.17 +/- 1.99 56.912% * 57.2556% (0.72 0.56 3.81) = 87.640% kept QD1 LEU 17 - HB3 GLU- 50 5.71 +/- 2.18 14.009% * 25.8872% (0.32 0.57 0.97) = 9.753% kept QG2 VAL 62 - HB3 GLU- 50 10.19 +/- 1.32 6.041% * 10.2751% (0.63 0.12 0.02) = 1.669% kept QG2 VAL 99 - HB3 GLU- 50 8.08 +/- 0.71 12.881% * 2.1202% (0.75 0.02 0.02) = 0.735% kept QG2 VAL 73 - HB3 GLU- 50 16.86 +/- 1.56 1.110% * 1.9703% (0.70 0.02 0.02) = 0.059% QG1 VAL 105 - HB3 GLU- 50 16.56 +/- 2.49 2.103% * 0.9850% (0.35 0.02 0.02) = 0.056% QG2 VAL 105 - HB3 GLU- 50 16.76 +/- 2.70 2.156% * 0.8245% (0.29 0.02 0.02) = 0.048% HG3 LYS+ 110 - HB3 GLU- 50 18.82 +/- 5.16 3.695% * 0.2973% (0.11 0.02 0.02) = 0.030% HG12 ILE 68 - HB3 GLU- 50 16.31 +/- 1.90 1.093% * 0.3848% (0.14 0.02 0.02) = 0.011% Distance limit 3.91 A violated in 2 structures by 0.37 A, kept. Peak 2410 (0.91, 4.00, 70.60 ppm): 13 chemical-shift based assignments, quality = 0.487, support = 0.837, residual support = 0.309: QG1 VAL 80 - HB THR 95 5.03 +/- 1.33 26.771% * 51.1269% (0.54 0.91 0.02) = 69.344% kept QD1 LEU 17 - HB THR 95 5.42 +/- 0.96 23.485% * 16.8394% (0.17 0.97 1.46) = 20.036% kept QG2 VAL 80 - HB THR 95 5.65 +/- 1.26 18.159% * 4.7015% (0.58 0.08 0.02) = 4.325% kept QG2 VAL 87 - HB THR 95 9.25 +/- 1.51 4.971% * 16.7754% (0.86 0.19 0.02) = 4.225% kept QD1 LEU 67 - HB THR 95 8.14 +/- 1.08 7.194% * 1.9450% (0.94 0.02 0.02) = 0.709% kept QG2 VAL 40 - HB THR 95 7.90 +/- 1.29 6.759% * 1.7796% (0.86 0.02 0.02) = 0.609% kept QG1 VAL 47 - HB THR 95 9.23 +/- 1.36 4.359% * 1.8771% (0.91 0.02 0.02) = 0.415% kept HG3 LYS+ 110 - HB THR 95 22.02 +/- 7.30 1.996% * 0.9659% (0.47 0.02 0.02) = 0.098% HG3 LYS+ 117 - HB THR 95 22.76 +/- 8.25 0.840% * 1.9799% (0.96 0.02 0.02) = 0.084% HG12 ILE 68 - HB THR 95 13.28 +/- 1.16 1.720% * 0.8158% (0.39 0.02 0.02) = 0.071% QG2 VAL 125 - HB THR 95 23.21 +/- 9.45 2.230% * 0.4948% (0.24 0.02 0.02) = 0.056% QG2 VAL 105 - HB THR 95 19.04 +/- 3.35 0.776% * 0.3927% (0.19 0.02 0.02) = 0.015% QG1 VAL 105 - HB THR 95 18.83 +/- 3.28 0.739% * 0.3062% (0.15 0.02 0.02) = 0.011% Distance limit 4.01 A violated in 0 structures by 0.38 A, kept. Peak 2414 (0.68, 4.00, 70.69 ppm): 9 chemical-shift based assignments, quality = 0.915, support = 2.9, residual support = 43.6: T QD1 ILE 19 - HB THR 95 2.94 +/- 0.83 49.665% * 43.0305% (0.90 10.00 2.95 44.17) = 60.038% kept * T HG12 ILE 19 - HB THR 95 4.27 +/- 1.44 28.207% * 45.6914% (0.95 10.00 2.69 44.17) = 36.206% kept QG2 VAL 94 - HB THR 95 5.26 +/- 0.50 13.213% * 9.4388% (0.94 1.00 4.20 30.04) = 3.504% kept QG2 THR 96 - HB THR 95 6.55 +/- 0.35 5.346% * 1.6524% (0.30 1.00 2.30 19.45) = 0.248% kept QG2 ILE 68 - HB THR 95 11.32 +/- 1.15 1.179% * 0.0450% (0.94 1.00 0.02 0.02) = 0.001% QG1 VAL 62 - HB THR 95 14.74 +/- 3.19 0.626% * 0.0373% (0.78 1.00 0.02 0.02) = 0.001% QG2 ILE 48 - HB THR 95 14.23 +/- 1.28 0.496% * 0.0466% (0.97 1.00 0.02 0.02) = 0.001% QG2 ILE 101 - HB THR 95 13.41 +/- 1.80 0.621% * 0.0353% (0.73 1.00 0.02 0.02) = 0.001% QG1 VAL 65 - HB THR 95 13.28 +/- 1.30 0.647% * 0.0227% (0.47 1.00 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 2416 (0.70, 0.39, 29.23 ppm): 12 chemical-shift based assignments, quality = 0.831, support = 6.46, residual support = 193.4: * O T QG2 ILE 48 - HG12 ILE 48 2.50 +/- 0.37 54.530% * 91.5635% (0.83 10.0 10.00 6.70 202.84) = 95.301% kept QG1 VAL 65 - HG12 ILE 48 4.58 +/- 2.09 31.055% * 7.9127% (0.87 1.0 1.00 1.65 2.47) = 4.690% kept QG2 VAL 65 - HG12 ILE 48 5.73 +/- 1.87 8.577% * 0.0174% (0.16 1.0 1.00 0.02 2.47) = 0.003% QG2 ILE 101 - HG12 ILE 48 11.88 +/- 2.79 1.216% * 0.0987% (0.89 1.0 1.00 0.02 0.02) = 0.002% HG LEU 74 - HG12 ILE 48 12.73 +/- 2.17 0.663% * 0.0643% (0.58 1.0 1.00 0.02 0.02) = 0.001% QD1 ILE 19 - HG12 ILE 48 11.71 +/- 1.08 0.723% * 0.0562% (0.51 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 40 - HG12 ILE 48 10.57 +/- 1.42 1.218% * 0.0248% (0.22 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 96 - HG12 ILE 48 15.71 +/- 1.44 0.289% * 0.0991% (0.90 1.0 1.00 0.02 0.02) = 0.001% HG12 ILE 19 - HG12 ILE 48 13.36 +/- 1.34 0.436% * 0.0445% (0.40 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 68 - HG12 ILE 48 13.84 +/- 1.54 0.386% * 0.0484% (0.44 1.0 1.00 0.02 0.02) = 0.000% QD1 ILE 68 - HG12 ILE 48 11.67 +/- 1.65 0.655% * 0.0221% (0.20 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 94 - HG12 ILE 48 15.85 +/- 1.50 0.252% * 0.0484% (0.44 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 2419 (0.39, 1.46, 29.22 ppm): 2 chemical-shift based assignments, quality = 0.905, support = 5.68, residual support = 202.8: * O T HG12 ILE 48 - HG13 ILE 48 1.75 +/- 0.00 64.709% * 50.0000% (0.90 10.0 10.00 5.59 202.84) = 64.709% kept O T QD1 ILE 48 - HG13 ILE 48 2.15 +/- 0.01 35.291% * 50.0000% (0.90 10.0 10.00 5.84 202.84) = 35.291% kept Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 2421 (0.39, 0.39, 29.23 ppm): 1 diagonal assignment: * HG12 ILE 48 - HG12 ILE 48 (0.85) kept Peak 2428 (-0.28, 4.29, 70.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2432 (7.35, 1.59, 29.06 ppm): 10 chemical-shift based assignments, quality = 0.494, support = 4.15, residual support = 33.3: QE PHE 34 - HD3 LYS+ 32 2.93 +/- 1.27 45.349% * 44.4271% (0.54 4.22 33.33) = 65.095% kept * HZ PHE 34 - HD3 LYS+ 32 4.53 +/- 1.47 17.531% * 41.8563% (0.54 3.98 33.33) = 23.708% kept QD PHE 34 - HD3 LYS+ 32 3.87 +/- 1.25 26.223% * 13.1918% (0.17 4.05 33.33) = 11.177% kept HZ2 TRP 51 - HD3 LYS+ 32 14.24 +/- 2.44 1.251% * 0.2104% (0.54 0.02 0.02) = 0.009% HE22 GLN 102 - HD3 LYS+ 32 19.75 +/- 4.09 0.590% * 0.2104% (0.54 0.02 0.02) = 0.004% HZ2 TRP 51 - HD3 LYS+ 60 10.77 +/- 2.04 3.240% * 0.0241% (0.06 0.02 0.02) = 0.003% HE22 GLN 102 - HD3 LYS+ 60 13.41 +/- 4.79 3.059% * 0.0241% (0.06 0.02 0.02) = 0.002% QE PHE 34 - HD3 LYS+ 60 14.52 +/- 1.41 1.085% * 0.0241% (0.06 0.02 0.02) = 0.001% HZ PHE 34 - HD3 LYS+ 60 15.60 +/- 1.60 0.879% * 0.0241% (0.06 0.02 0.02) = 0.001% QD PHE 34 - HD3 LYS+ 60 16.11 +/- 1.53 0.792% * 0.0075% (0.02 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 1 structures by 0.12 A, kept. Peak 2434 (4.52, 1.58, 28.84 ppm): 14 chemical-shift based assignments, quality = 0.365, support = 0.02, residual support = 0.434: HB THR 46 - HD3 LYS+ 32 7.76 +/- 1.83 23.468% * 10.9945% (0.40 0.02 0.02) = 38.826% kept HA LEU 17 - HD3 LYS+ 32 4.98 +/- 2.30 44.057% * 2.2197% (0.08 0.02 2.83) = 14.716% kept HA LYS+ 55 - HD3 LYS+ 32 14.20 +/- 3.92 10.404% * 8.5720% (0.31 0.02 0.02) = 13.420% kept HB THR 46 - HD3 LYS+ 60 13.84 +/- 1.56 3.907% * 17.5711% (0.64 0.02 0.02) = 10.329% kept HA LYS+ 55 - HD3 LYS+ 60 12.65 +/- 3.23 4.481% * 13.6996% (0.50 0.02 0.02) = 9.238% kept HA ALA 103 - HD3 LYS+ 60 17.22 +/- 5.56 4.812% * 10.8727% (0.40 0.02 0.02) = 7.872% kept HB THR 79 - HD3 LYS+ 32 16.39 +/- 1.94 1.633% * 5.4597% (0.20 0.02 0.02) = 1.342% kept HA ALA 103 - HD3 LYS+ 32 23.07 +/- 3.28 1.006% * 6.8032% (0.25 0.02 0.02) = 1.030% kept HB THR 79 - HD3 LYS+ 60 23.54 +/- 1.31 0.660% * 8.7255% (0.32 0.02 0.02) = 0.866% kept HA CYS 123 - HD3 LYS+ 32 25.31 +/- 9.57 2.280% * 2.2197% (0.08 0.02 0.02) = 0.762% kept HA LEU 17 - HD3 LYS+ 60 19.38 +/- 2.84 0.992% * 3.5475% (0.13 0.02 0.02) = 0.530% kept HA SER 77 - HD3 LYS+ 60 22.03 +/- 2.17 0.848% * 3.5475% (0.13 0.02 0.02) = 0.453% kept HA CYS 123 - HD3 LYS+ 60 25.72 +/- 8.78 0.656% * 3.5475% (0.13 0.02 0.02) = 0.350% kept HA SER 77 - HD3 LYS+ 32 21.38 +/- 1.55 0.796% * 2.2197% (0.08 0.02 0.02) = 0.266% kept Distance limit 3.98 A violated in 8 structures by 0.93 A, kept. Not enough support, support cutoff is 0.27 Peak unassigned. Peak 2435 (3.10, 3.08, 28.99 ppm): 2 chemical-shift based assignments, quality = 0.127, support = 0.633, residual support = 10.2: * HA VAL 47 - HB3 TRP 51 4.54 +/- 1.39 81.187% * 97.6906% (0.13 0.64 10.28) = 99.455% kept HB3 ASP- 25 - HB3 TRP 51 10.07 +/- 1.88 18.813% * 2.3094% (0.10 0.02 0.02) = 0.545% kept Distance limit 2.92 A violated in 10 structures by 1.64 A, kept. Peak 2436 (2.06, 2.10, 28.82 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2437 (2.05, 2.02, 29.04 ppm): 2 diagonal assignments: * HB3 GLU- 54 - HB3 GLU- 54 (0.22) kept HB2 GLU- 45 - HB2 GLU- 45 (0.20) kept Peak 2440 (1.56, 1.57, 28.87 ppm): 1 diagonal assignment: * HD3 LYS+ 60 - HD3 LYS+ 60 (0.82) kept Peak 2441 (8.27, 4.15, 70.06 ppm): 6 chemical-shift based assignments, quality = 0.372, support = 3.16, residual support = 22.0: * O HN THR 106 - HB THR 106 3.13 +/- 0.49 80.121% * 99.5412% (0.37 10.0 3.16 21.97) = 99.974% kept HN ASP- 28 - HB THR 106 15.21 +/- 5.03 15.835% * 0.1071% (0.40 1.0 0.02 0.02) = 0.021% HN ASP- 115 - HB THR 106 17.30 +/- 4.08 1.270% * 0.1148% (0.43 1.0 0.02 0.02) = 0.002% HN ASN 89 - HB THR 106 26.01 +/- 7.62 0.736% * 0.1747% (0.65 1.0 0.02 0.02) = 0.002% HN ALA 91 - HB THR 106 26.84 +/- 7.69 1.332% * 0.0331% (0.12 1.0 0.02 0.02) = 0.001% HN GLU- 12 - HB THR 106 22.58 +/- 7.28 0.706% * 0.0292% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 2442 (7.87, 4.04, 70.02 ppm): 4 chemical-shift based assignments, quality = 0.655, support = 3.61, residual support = 25.7: * O HN THR 38 - HB THR 38 2.49 +/- 0.25 94.013% * 99.7126% (0.65 10.0 3.61 25.73) = 99.995% kept HN LYS+ 44 - HB THR 38 8.45 +/- 0.80 4.604% * 0.0790% (0.52 1.0 0.02 0.02) = 0.004% HD22 ASN 89 - HB THR 38 15.53 +/- 3.52 0.680% * 0.1087% (0.71 1.0 0.02 0.02) = 0.001% HN LEU 90 - HB THR 38 14.58 +/- 3.38 0.703% * 0.0997% (0.65 1.0 0.02 0.02) = 0.001% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 2445 (4.36, 1.56, 28.63 ppm): 8 chemical-shift based assignments, quality = 0.6, support = 3.49, residual support = 54.0: * T HA LYS+ 60 - HD3 LYS+ 60 4.02 +/- 0.67 51.086% * 84.8788% (0.58 10.00 3.64 58.44) = 87.528% kept HB THR 61 - HD3 LYS+ 60 4.99 +/- 1.76 44.293% * 13.9022% (0.77 1.00 2.44 23.11) = 12.430% kept T HA TRP 51 - HD3 LYS+ 60 12.46 +/- 1.81 2.046% * 0.8973% (0.61 10.00 0.02 0.02) = 0.037% HA2 GLY 26 - HD3 LYS+ 60 18.45 +/- 3.01 1.267% * 0.1211% (0.82 1.00 0.02 0.02) = 0.003% HA SER 27 - HD3 LYS+ 60 19.38 +/- 2.50 0.755% * 0.0650% (0.44 1.00 0.02 0.02) = 0.001% HA ALA 37 - HD3 LYS+ 60 22.70 +/- 1.67 0.278% * 0.0700% (0.47 1.00 0.02 0.02) = 0.000% HA ALA 91 - HD3 LYS+ 60 29.88 +/- 2.58 0.130% * 0.0381% (0.26 1.00 0.02 0.02) = 0.000% HA SER 88 - HD3 LYS+ 60 29.03 +/- 2.56 0.145% * 0.0275% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.20 A, kept. Peak 2450 (4.17, 4.16, 70.07 ppm): 1 diagonal assignment: * HB THR 106 - HB THR 106 (0.91) kept Peak 2454 (4.03, 4.03, 70.09 ppm): 1 diagonal assignment: * HB THR 38 - HB THR 38 (0.09) kept Peak 2460 (2.91, 1.56, 28.65 ppm): 10 chemical-shift based assignments, quality = 0.668, support = 1.11, residual support = 58.4: * O T HE3 LYS+ 60 - HD3 LYS+ 60 2.53 +/- 0.23 92.450% * 99.5122% (0.67 10.0 10.00 1.11 58.44) = 99.994% kept HB3 ASN 57 - HD3 LYS+ 60 9.71 +/- 2.02 3.457% * 0.1088% (0.73 1.0 1.00 0.02 0.02) = 0.004% HB2 CYS 121 - HD3 LYS+ 60 22.83 +/- 8.40 1.123% * 0.1130% (0.76 1.0 1.00 0.02 0.02) = 0.001% HB2 HIS+ 98 - HD3 LYS+ 60 17.12 +/- 1.92 0.371% * 0.1299% (0.87 1.0 1.00 0.02 0.02) = 0.001% HE3 LYS+ 81 - HD3 LYS+ 60 27.72 +/- 1.67 0.075% * 0.1168% (0.78 1.0 1.00 0.02 0.02) = 0.000% HB2 CYS 121 - HD3 LYS+ 32 23.08 +/-10.05 0.846% * 0.0039% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB3 ASN 57 - HD3 LYS+ 32 15.54 +/- 3.39 0.699% * 0.0037% (0.02 1.0 1.00 0.02 0.02) = 0.000% HB2 HIS+ 98 - HD3 LYS+ 32 16.73 +/- 2.16 0.399% * 0.0044% (0.03 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 81 - HD3 LYS+ 32 19.04 +/- 2.43 0.287% * 0.0040% (0.03 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 60 - HD3 LYS+ 32 19.49 +/- 3.12 0.294% * 0.0034% (0.02 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 2461 (2.91, 1.50, 28.77 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2462 (2.91, 1.17, 28.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2463 (2.76, 1.17, 28.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2465 (1.86, 1.56, 28.50 ppm): 11 chemical-shift based assignments, quality = 0.364, support = 3.36, residual support = 55.6: * O HB3 LYS+ 60 - HD3 LYS+ 60 3.02 +/- 0.58 52.308% * 84.4208% (0.36 10.0 3.42 58.44) = 93.521% kept HD2 PRO 59 - HD3 LYS+ 60 6.13 +/- 1.77 20.164% * 12.6967% (0.45 1.0 2.41 14.11) = 5.422% kept HB2 PRO 59 - HD3 LYS+ 60 5.41 +/- 1.38 21.200% * 2.3347% (0.08 1.0 2.53 14.11) = 1.048% kept HB2 PRO 104 - HD3 LYS+ 60 17.50 +/- 5.99 2.371% * 0.0915% (0.39 1.0 0.02 0.02) = 0.005% HD3 PRO 52 - HD3 LYS+ 60 13.61 +/- 1.91 0.938% * 0.0724% (0.31 1.0 0.02 0.02) = 0.001% HB2 LYS+ 66 - HD3 LYS+ 60 11.13 +/- 2.15 1.182% * 0.0473% (0.20 1.0 0.02 0.02) = 0.001% HG3 LYS+ 120 - HD3 LYS+ 60 25.23 +/- 7.28 0.576% * 0.0473% (0.20 1.0 0.02 0.02) = 0.001% HG2 PRO 112 - HD3 LYS+ 60 16.86 +/- 7.00 0.862% * 0.0203% (0.09 1.0 0.02 0.02) = 0.000% HB3 LYS+ 72 - HD3 LYS+ 60 20.35 +/- 2.01 0.185% * 0.0881% (0.38 1.0 0.02 0.02) = 0.000% HB VAL 94 - HD3 LYS+ 60 23.48 +/- 1.84 0.113% * 0.1045% (0.45 1.0 0.02 0.02) = 0.000% HB3 ARG+ 84 - HD3 LYS+ 60 24.90 +/- 2.12 0.100% * 0.0766% (0.33 1.0 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 2466 (1.63, 0.92, 28.65 ppm): 10 chemical-shift based assignments, quality = 0.21, support = 5.66, residual support = 117.2: * O T HB ILE 68 - HG12 ILE 68 2.88 +/- 0.20 81.465% * 88.4073% (0.21 10.0 10.00 5.68 117.53) = 99.709% kept T HG LEU 43 - HG12 ILE 68 11.04 +/- 1.45 1.780% * 11.1152% (0.21 1.0 10.00 0.25 0.02) = 0.274% kept HG12 ILE 101 - HG12 ILE 68 8.93 +/- 2.47 7.901% * 0.0894% (0.21 1.0 1.00 0.02 0.02) = 0.010% HG2 ARG+ 22 - HG12 ILE 68 8.81 +/- 2.49 4.278% * 0.0511% (0.12 1.0 1.00 0.02 0.02) = 0.003% HG LEU 23 - HG12 ILE 68 12.13 +/- 1.77 1.441% * 0.0902% (0.21 1.0 1.00 0.02 0.02) = 0.002% HG3 LYS+ 78 - HG12 ILE 68 13.10 +/- 1.31 1.068% * 0.0722% (0.17 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 110 - HG12 ILE 68 19.69 +/- 6.18 0.983% * 0.0404% (0.10 1.0 1.00 0.02 0.02) = 0.001% HB VAL 122 - HG12 ILE 68 25.25 +/- 6.61 0.295% * 0.0884% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG12 ILE 68 18.38 +/- 2.19 0.390% * 0.0278% (0.07 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 32 - HG12 ILE 68 18.20 +/- 2.30 0.399% * 0.0178% (0.04 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 2469 (1.57, 1.34, 28.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2470 (1.50, 1.49, 28.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2471 (1.46, 1.17, 28.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2472 (1.42, 4.04, 70.00 ppm): 13 chemical-shift based assignments, quality = 0.678, support = 2.83, residual support = 25.6: * O QG2 THR 38 - HB THR 38 2.16 +/- 0.01 83.076% * 90.2230% (0.68 10.0 2.84 25.73) = 99.199% kept QB ALA 37 - HB THR 38 5.14 +/- 0.42 6.641% * 9.0003% (0.68 1.0 2.00 7.81) = 0.791% kept QB ALA 93 - HB THR 38 10.42 +/- 3.66 5.433% * 0.0673% (0.51 1.0 0.02 0.02) = 0.005% QB ALA 91 - HB THR 38 12.11 +/- 3.33 1.632% * 0.0960% (0.72 1.0 0.02 0.02) = 0.002% HD3 LYS+ 44 - HB THR 38 11.89 +/- 1.24 0.598% * 0.1020% (0.77 1.0 0.02 0.02) = 0.001% HG LEU 67 - HB THR 38 10.67 +/- 1.08 0.774% * 0.0714% (0.54 1.0 0.02 0.02) = 0.001% HG3 LYS+ 55 - HB THR 38 19.19 +/- 3.22 0.363% * 0.0755% (0.57 1.0 0.02 0.02) = 0.000% HG LEU 90 - HB THR 38 14.72 +/- 4.25 0.488% * 0.0428% (0.32 1.0 0.02 0.02) = 0.000% HG3 LYS+ 113 - HB THR 38 23.50 +/- 8.11 0.198% * 0.0673% (0.51 1.0 0.02 0.02) = 0.000% HD3 LYS+ 113 - HB THR 38 23.86 +/- 7.84 0.156% * 0.0795% (0.60 1.0 0.02 0.02) = 0.000% HG13 ILE 100 - HB THR 38 18.02 +/- 2.53 0.181% * 0.0673% (0.51 1.0 0.02 0.02) = 0.000% HG3 ARG+ 22 - HB THR 38 17.84 +/- 1.48 0.160% * 0.0755% (0.57 1.0 0.02 0.02) = 0.000% HD3 LYS+ 20 - HB THR 38 14.36 +/- 1.03 0.299% * 0.0321% (0.24 1.0 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 2473 (1.42, 1.57, 28.60 ppm): 13 chemical-shift based assignments, quality = 0.571, support = 0.02, residual support = 0.02: HD3 LYS+ 44 - HD3 LYS+ 60 11.27 +/- 2.09 16.753% * 10.4908% (0.71 0.02 0.02) = 21.678% kept HG13 ILE 100 - HD3 LYS+ 60 11.81 +/- 3.46 15.260% * 8.0531% (0.55 0.02 0.02) = 15.158% kept HG3 LYS+ 55 - HD3 LYS+ 60 12.44 +/- 3.52 14.356% * 7.1742% (0.49 0.02 0.02) = 12.703% kept HD3 LYS+ 113 - HD3 LYS+ 60 18.03 +/- 9.26 12.140% * 7.6179% (0.52 0.02 0.02) = 11.408% kept HG LEU 67 - HD3 LYS+ 60 13.48 +/- 1.75 9.552% * 8.4754% (0.58 0.02 0.02) = 9.986% kept HG3 LYS+ 113 - HD3 LYS+ 60 18.02 +/- 9.19 11.139% * 6.2787% (0.43 0.02 0.02) = 8.627% kept QG2 THR 38 - HD3 LYS+ 60 14.44 +/- 1.27 6.771% * 8.8802% (0.60 0.02 0.02) = 7.416% kept QB ALA 37 - HD3 LYS+ 60 18.71 +/- 1.59 3.353% * 10.2374% (0.70 0.02 0.02) = 4.234% kept HG3 ARG+ 22 - HD3 LYS+ 60 17.94 +/- 2.61 3.638% * 7.1742% (0.49 0.02 0.02) = 3.219% kept QB ALA 93 - HD3 LYS+ 60 22.24 +/- 2.26 1.996% * 8.0531% (0.55 0.02 0.02) = 1.983% kept QB ALA 91 - HD3 LYS+ 60 24.14 +/- 2.57 1.554% * 9.6199% (0.65 0.02 0.02) = 1.844% kept HD3 LYS+ 20 - HD3 LYS+ 60 20.26 +/- 2.91 2.508% * 4.1622% (0.28 0.02 0.02) = 1.287% kept HG LEU 90 - HD3 LYS+ 60 28.19 +/- 3.43 0.981% * 3.7829% (0.26 0.02 0.02) = 0.458% kept Distance limit 2.54 A violated in 20 structures by 5.34 A, eliminated. Peak unassigned. Peak 2474 (1.17, 4.16, 70.07 ppm): 5 chemical-shift based assignments, quality = 0.938, support = 2.26, residual support = 22.0: * O T QG2 THR 106 - HB THR 106 2.15 +/- 0.01 98.641% * 99.7048% (0.94 10.0 10.00 2.26 21.97) = 99.999% kept HG3 PRO 59 - HB THR 106 16.48 +/- 4.97 0.781% * 0.0833% (0.78 1.0 1.00 0.02 0.02) = 0.001% HB2 LEU 43 - HB THR 106 20.42 +/- 3.98 0.171% * 0.0977% (0.92 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 74 - HB THR 106 21.29 +/- 4.19 0.163% * 0.0865% (0.81 1.0 1.00 0.02 0.02) = 0.000% QB ALA 33 - HB THR 106 21.79 +/- 5.87 0.244% * 0.0277% (0.26 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 2475 (1.18, 1.49, 28.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2476 (1.18, 1.17, 28.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2478 (0.93, 1.58, 28.57 ppm): 11 chemical-shift based assignments, quality = 0.361, support = 0.02, residual support = 0.02: QG2 VAL 62 - HD3 LYS+ 60 6.68 +/- 1.31 38.499% * 10.1135% (0.36 0.02 0.02) = 42.725% kept QG1 VAL 105 - HD3 LYS+ 60 15.36 +/- 4.91 8.044% * 12.6022% (0.45 0.02 0.02) = 11.123% kept HG3 LYS+ 110 - HD3 LYS+ 60 19.57 +/- 7.14 8.825% * 10.1135% (0.36 0.02 0.02) = 9.794% kept QG2 VAL 105 - HD3 LYS+ 60 15.69 +/- 4.74 6.036% * 12.6022% (0.45 0.02 0.02) = 8.346% kept QG2 ILE 29 - HD3 LYS+ 60 13.42 +/- 1.57 6.722% * 8.1706% (0.29 0.02 0.02) = 6.027% kept QD1 LEU 17 - HD3 LYS+ 60 15.39 +/- 2.12 3.731% * 12.6302% (0.45 0.02 0.02) = 5.171% kept HG12 ILE 68 - HD3 LYS+ 60 15.19 +/- 2.27 3.966% * 10.9558% (0.39 0.02 0.02) = 4.768% kept QG2 VAL 73 - HD3 LYS+ 60 14.23 +/- 2.30 4.805% * 8.6758% (0.31 0.02 0.02) = 4.574% kept QG2 VAL 99 - HD3 LYS+ 60 11.22 +/- 1.94 11.580% * 3.5117% (0.12 0.02 0.02) = 4.462% kept QG2 VAL 80 - HD3 LYS+ 60 18.51 +/- 1.37 1.821% * 8.6758% (0.31 0.02 0.02) = 1.733% kept HG3 LYS+ 117 - HD3 LYS+ 60 20.00 +/- 7.85 5.971% * 1.9488% (0.07 0.02 0.02) = 1.277% kept Distance limit 3.97 A violated in 18 structures by 2.21 A, eliminated. Peak unassigned. Peak 2479 (0.91, 4.04, 70.01 ppm): 12 chemical-shift based assignments, quality = 0.367, support = 1.27, residual support = 5.51: * QG1 VAL 80 - HB THR 38 3.15 +/- 0.80 45.619% * 28.5110% (0.37 1.15 5.82) = 51.726% kept QG2 VAL 80 - HB THR 38 3.76 +/- 1.11 31.367% * 34.3019% (0.34 1.48 5.82) = 42.790% kept QG2 VAL 40 - HB THR 38 7.63 +/- 0.53 3.878% * 32.8380% (0.56 0.87 0.16) = 5.065% kept QG2 VAL 87 - HB THR 38 12.80 +/- 2.30 4.114% * 0.7560% (0.56 0.02 0.02) = 0.124% kept HG3 LYS+ 117 - HB THR 38 22.65 +/- 9.44 3.083% * 0.8190% (0.61 0.02 0.02) = 0.100% kept QD1 LEU 67 - HB THR 38 9.40 +/- 0.90 2.447% * 0.8117% (0.60 0.02 0.02) = 0.079% QG1 VAL 47 - HB THR 38 10.01 +/- 0.92 2.096% * 0.7904% (0.59 0.02 0.02) = 0.066% QD1 LEU 17 - HB THR 38 7.70 +/- 1.68 5.573% * 0.1264% (0.09 0.02 0.02) = 0.028% HG3 LYS+ 110 - HB THR 38 24.21 +/- 7.26 0.823% * 0.3672% (0.27 0.02 0.02) = 0.012% HG12 ILE 68 - HB THR 38 16.47 +/- 0.81 0.428% * 0.3074% (0.23 0.02 0.02) = 0.005% QG2 VAL 125 - HB THR 38 24.29 +/- 9.38 0.350% * 0.2277% (0.17 0.02 0.02) = 0.003% QG2 VAL 105 - HB THR 38 21.96 +/- 2.70 0.223% * 0.1434% (0.11 0.02 0.02) = 0.001% Distance limit 3.72 A violated in 0 structures by 0.04 A, kept. Peak 2480 (0.77, 1.78, 28.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2481 (0.70, 1.58, 28.48 ppm): 11 chemical-shift based assignments, quality = 0.328, support = 1.68, residual support = 3.68: QG2 ILE 48 - HD3 LYS+ 60 6.14 +/- 1.67 28.660% * 56.7758% (0.32 2.03 4.68) = 58.550% kept QG1 VAL 65 - HD3 LYS+ 60 5.85 +/- 1.53 29.813% * 36.8591% (0.34 1.25 2.39) = 39.540% kept QG2 ILE 101 - HD3 LYS+ 60 12.42 +/- 3.83 9.835% * 2.9873% (0.34 0.10 0.02) = 1.057% kept QG1 VAL 62 - HD3 LYS+ 60 6.54 +/- 1.51 23.880% * 0.8908% (0.06 0.17 0.02) = 0.765% kept QG2 ILE 68 - HD3 LYS+ 60 14.69 +/- 1.80 1.640% * 0.3818% (0.22 0.02 0.02) = 0.023% QD1 ILE 19 - HD3 LYS+ 60 16.23 +/- 1.10 0.958% * 0.4286% (0.25 0.02 0.02) = 0.015% QG2 THR 96 - HD3 LYS+ 60 18.52 +/- 1.73 0.675% * 0.5583% (0.32 0.02 0.02) = 0.014% HG LEU 74 - HD3 LYS+ 60 15.82 +/- 2.00 1.292% * 0.2873% (0.17 0.02 0.02) = 0.013% HG12 ILE 19 - HD3 LYS+ 60 18.78 +/- 1.75 0.627% * 0.3580% (0.21 0.02 0.02) = 0.008% QG2 VAL 94 - HD3 LYS+ 60 19.80 +/- 1.93 0.546% * 0.3818% (0.22 0.02 0.02) = 0.008% QG1 VAL 40 - HD3 LYS+ 60 13.07 +/- 1.54 2.075% * 0.0911% (0.05 0.02 0.02) = 0.007% Distance limit 3.84 A violated in 0 structures by 0.55 A, kept. Peak 2482 (0.62, 1.58, 28.44 ppm): 2 chemical-shift based assignments, quality = 0.0891, support = 2.03, residual support = 4.67: QG2 ILE 48 - HD3 LYS+ 60 6.14 +/- 1.67 74.840% * 99.6437% (0.09 2.03 4.68) = 99.880% kept QD1 LEU 23 - HD3 LYS+ 60 11.35 +/- 2.24 25.160% * 0.3563% (0.03 0.02 0.02) = 0.120% kept Distance limit 4.02 A violated in 11 structures by 1.95 A, kept. Peak 2483 (9.31, 1.62, 28.17 ppm): 4 chemical-shift based assignments, quality = 0.539, support = 5.62, residual support = 120.1: * HN LEU 23 - HG LEU 23 3.47 +/- 0.75 67.014% * 59.1683% (0.44 6.61 152.45) = 76.743% kept HN ILE 29 - HG LEU 23 5.03 +/- 1.16 29.747% * 40.3736% (0.86 2.33 13.33) = 23.245% kept HN LEU 23 - HB VAL 122 20.86 +/- 6.75 2.250% * 0.1561% (0.39 0.02 0.02) = 0.007% HN ILE 29 - HB VAL 122 21.17 +/- 7.61 0.988% * 0.3020% (0.75 0.02 0.02) = 0.006% Distance limit 3.92 A violated in 0 structures by 0.09 A, kept. Peak 2485 (4.99, 1.38, 28.44 ppm): 4 chemical-shift based assignments, quality = 0.732, support = 5.15, residual support = 115.2: * O HA ILE 68 - HG13 ILE 68 3.65 +/- 0.27 72.466% * 88.4431% (0.74 10.0 5.21 117.53) = 97.752% kept HA SER 69 - HG13 ILE 68 6.72 +/- 0.39 12.604% * 9.8419% (0.60 1.0 2.72 14.79) = 1.892% kept HA MET 97 - HG13 ILE 68 6.86 +/- 1.02 14.313% * 1.6250% (0.21 1.0 1.30 0.36) = 0.355% kept HA PRO 31 - HG13 ILE 68 18.44 +/- 1.62 0.617% * 0.0900% (0.75 1.0 0.02 0.02) = 0.001% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 2486 (4.99, 0.93, 28.37 ppm): 4 chemical-shift based assignments, quality = 0.818, support = 5.96, residual support = 115.0: * O HA ILE 68 - HG12 ILE 68 2.88 +/- 0.49 82.360% * 82.0302% (0.82 10.0 6.01 117.53) = 97.583% kept HA SER 69 - HG12 ILE 68 6.51 +/- 0.35 9.442% * 16.9157% (0.89 1.0 3.78 14.79) = 2.307% kept HA MET 97 - HG12 ILE 68 7.42 +/- 1.17 7.831% * 0.9668% (0.42 1.0 0.46 0.36) = 0.109% kept HA PRO 31 - HG12 ILE 68 19.13 +/- 1.36 0.367% * 0.0873% (0.87 1.0 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 2487 (4.51, 2.91, 28.20 ppm): 6 chemical-shift based assignments, quality = 0.644, support = 0.02, residual support = 0.02: HA CYS 123 - HB2 CYS 121 7.13 +/- 0.67 57.136% * 16.6050% (0.62 0.02 0.02) = 61.245% kept HA LYS+ 55 - HB2 CYS 121 18.98 +/- 8.42 14.636% * 22.0685% (0.83 0.02 0.02) = 20.850% kept HA LYS+ 32 - HB2 CYS 121 23.67 +/-11.14 18.949% * 5.7020% (0.21 0.02 0.02) = 6.975% kept HB THR 46 - HB2 CYS 121 23.23 +/- 8.59 5.694% * 16.6050% (0.62 0.02 0.02) = 6.104% kept HB THR 79 - HB2 CYS 121 29.69 +/-10.63 2.624% * 22.4144% (0.84 0.02 0.02) = 3.797% kept HA SER 77 - HB2 CYS 121 32.74 +/- 8.31 0.960% * 16.6050% (0.62 0.02 0.02) = 1.029% kept Distance limit 3.94 A violated in 19 structures by 2.88 A, eliminated. Peak unassigned. Peak 2491 (2.92, 2.91, 28.25 ppm): 1 diagonal assignment: * HB2 CYS 121 - HB2 CYS 121 (0.95) kept Peak 2495 (1.67, 0.68, 28.31 ppm): 9 chemical-shift based assignments, quality = 0.731, support = 5.28, residual support = 122.9: * O T HG13 ILE 19 - HG12 ILE 19 1.75 +/- 0.00 95.280% * 98.1911% (0.73 10.0 10.00 5.29 122.93) = 99.992% kept T HD3 LYS+ 55 - HG12 ILE 19 14.74 +/- 2.94 0.282% * 1.1145% (0.83 1.0 10.00 0.02 0.02) = 0.003% HB3 MET 97 - HG12 ILE 19 6.89 +/- 0.85 1.877% * 0.1115% (0.83 1.0 1.00 0.02 6.65) = 0.002% HG3 ARG+ 84 - HG12 ILE 19 8.41 +/- 1.69 1.501% * 0.0676% (0.50 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 81 - HG12 ILE 19 11.53 +/- 1.89 0.449% * 0.1273% (0.95 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 52 - HG12 ILE 19 13.55 +/- 1.55 0.240% * 0.0779% (0.58 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 66 - HG12 ILE 19 14.81 +/- 1.83 0.183% * 0.0933% (0.69 1.0 1.00 0.02 0.02) = 0.000% HB ILE 100 - HG12 ILE 19 15.69 +/- 1.27 0.144% * 0.0982% (0.73 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 126 - HG12 ILE 19 29.84 +/-10.08 0.045% * 0.1186% (0.88 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 2497 (1.38, 0.92, 28.42 ppm): 12 chemical-shift based assignments, quality = 0.843, support = 4.35, residual support = 117.4: * O HG13 ILE 68 - HG12 ILE 68 1.75 +/- 0.00 90.940% * 94.6974% (0.84 10.0 4.35 117.53) = 99.847% kept HG LEU 67 - HG12 ILE 68 6.64 +/- 1.24 2.680% * 4.8322% (0.32 1.0 2.72 43.30) = 0.150% kept HG13 ILE 100 - HG12 ILE 68 7.25 +/- 2.97 4.737% * 0.0389% (0.35 1.0 0.02 0.11) = 0.002% HD3 LYS+ 20 - HG12 ILE 68 12.76 +/- 2.04 0.302% * 0.0724% (0.64 1.0 0.02 0.02) = 0.000% QG2 THR 39 - HG12 ILE 68 13.83 +/- 0.78 0.192% * 0.0896% (0.80 1.0 0.02 0.02) = 0.000% HG2 LYS+ 78 - HG12 ILE 68 13.64 +/- 1.46 0.218% * 0.0758% (0.68 1.0 0.02 0.02) = 0.000% HB3 LYS+ 20 - HG12 ILE 68 11.32 +/- 1.01 0.364% * 0.0425% (0.38 1.0 0.02 0.02) = 0.000% QB ALA 11 - HG12 ILE 68 18.62 +/- 3.51 0.126% * 0.0461% (0.41 1.0 0.02 0.02) = 0.000% QB ALA 93 - HG12 ILE 68 16.32 +/- 1.76 0.130% * 0.0389% (0.35 1.0 0.02 0.02) = 0.000% HB3 LEU 17 - HG12 ILE 68 15.90 +/- 1.33 0.130% * 0.0263% (0.23 1.0 0.02 0.02) = 0.000% QB ALA 37 - HG12 ILE 68 17.84 +/- 0.85 0.088% * 0.0211% (0.19 1.0 0.02 0.02) = 0.000% HG3 LYS+ 81 - HG12 ILE 68 17.64 +/- 1.16 0.094% * 0.0187% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 2498 (0.91, 1.39, 28.32 ppm): 24 chemical-shift based assignments, quality = 0.686, support = 4.36, residual support = 116.4: * O HG12 ILE 68 - HG13 ILE 68 1.75 +/- 0.00 72.099% * 78.1811% (0.68 10.0 4.35 117.53) = 98.488% kept QD1 LEU 67 - HG13 ILE 68 5.32 +/- 1.08 4.094% * 21.0358% (0.80 1.0 4.62 43.30) = 1.505% kept QG1 VAL 47 - HG13 ILE 100 7.27 +/- 2.15 8.961% * 0.0103% (0.09 1.0 0.02 0.02) = 0.002% QG1 VAL 47 - HG13 ILE 68 8.35 +/- 1.25 0.834% * 0.0826% (0.72 1.0 0.02 0.02) = 0.001% HG3 LYS+ 110 - HG13 ILE 68 18.99 +/- 6.67 0.553% * 0.0870% (0.76 1.0 0.02 0.02) = 0.001% QG2 VAL 40 - HG13 ILE 68 8.76 +/- 0.77 0.632% * 0.0736% (0.64 1.0 0.02 0.02) = 0.001% QD1 LEU 67 - HG13 ILE 100 7.13 +/- 2.29 3.411% * 0.0113% (0.10 1.0 0.02 9.70) = 0.001% HG12 ILE 68 - HG13 ILE 100 7.25 +/- 2.97 3.792% * 0.0097% (0.09 1.0 0.02 0.11) = 0.001% HG3 LYS+ 110 - HG13 ILE 100 17.22 +/- 7.00 1.987% * 0.0108% (0.09 1.0 0.02 0.02) = 0.000% QG2 VAL 105 - HG13 ILE 68 13.58 +/- 3.08 0.370% * 0.0468% (0.41 1.0 0.02 0.02) = 0.000% QG2 VAL 80 - HG13 ILE 68 13.58 +/- 0.89 0.162% * 0.0987% (0.86 1.0 0.02 0.02) = 0.000% QD1 LEU 17 - HG13 ILE 68 11.78 +/- 1.69 0.288% * 0.0427% (0.37 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - HG13 ILE 68 13.22 +/- 2.77 0.308% * 0.0388% (0.34 1.0 0.02 0.02) = 0.000% QG1 VAL 80 - HG13 ILE 68 11.78 +/- 1.12 0.260% * 0.0351% (0.31 1.0 0.02 0.02) = 0.000% HG3 LYS+ 117 - HG13 ILE 68 22.99 +/- 5.62 0.077% * 0.0987% (0.86 1.0 0.02 0.02) = 0.000% QG2 VAL 87 - HG13 ILE 68 17.21 +/- 2.37 0.093% * 0.0736% (0.64 1.0 0.02 0.02) = 0.000% QG2 VAL 40 - HG13 ILE 100 11.43 +/- 2.45 0.392% * 0.0092% (0.08 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - HG13 ILE 100 11.13 +/- 2.22 0.538% * 0.0048% (0.04 1.0 0.02 0.02) = 0.000% QG2 VAL 105 - HG13 ILE 100 11.59 +/- 2.24 0.436% * 0.0058% (0.05 1.0 0.02 0.02) = 0.000% QD1 LEU 17 - HG13 ILE 100 12.31 +/- 2.07 0.271% * 0.0053% (0.05 1.0 0.02 0.02) = 0.000% QG2 VAL 80 - HG13 ILE 100 15.74 +/- 1.73 0.112% * 0.0123% (0.11 1.0 0.02 0.02) = 0.000% HG3 LYS+ 117 - HG13 ILE 100 20.43 +/- 5.60 0.081% * 0.0123% (0.11 1.0 0.02 0.02) = 0.000% QG1 VAL 80 - HG13 ILE 100 13.83 +/- 2.01 0.181% * 0.0044% (0.04 1.0 0.02 0.02) = 0.000% QG2 VAL 87 - HG13 ILE 100 19.04 +/- 2.55 0.070% * 0.0092% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 2499 (0.92, 0.92, 28.38 ppm): 1 diagonal assignment: * HG12 ILE 68 - HG12 ILE 68 (0.89) kept Peak 2500 (0.73, 0.92, 28.40 ppm): 9 chemical-shift based assignments, quality = 0.878, support = 4.81, residual support = 117.2: * O QD1 ILE 68 - HG12 ILE 68 2.14 +/- 0.02 79.630% * 95.5398% (0.88 10.0 4.82 117.53) = 99.698% kept HG3 LYS+ 66 - HG12 ILE 68 7.00 +/- 2.06 9.178% * 1.6469% (0.76 1.0 0.40 0.02) = 0.198% kept HG LEU 74 - HG12 ILE 68 7.22 +/- 1.06 3.065% * 2.4080% (0.61 1.0 0.73 1.76) = 0.097% QG1 VAL 40 - HG12 ILE 68 7.74 +/- 1.21 2.001% * 0.0949% (0.87 1.0 0.02 0.02) = 0.002% QG2 VAL 65 - HG12 ILE 68 8.22 +/- 1.05 1.670% * 0.0955% (0.88 1.0 0.02 0.02) = 0.002% HG3 LYS+ 44 - HG12 ILE 68 9.90 +/- 2.00 1.050% * 0.0831% (0.76 1.0 0.02 0.02) = 0.001% QG2 ILE 101 - HG12 ILE 68 8.67 +/- 1.51 1.667% * 0.0479% (0.44 1.0 0.02 0.02) = 0.001% QG2 THR 96 - HG12 ILE 68 9.17 +/- 1.16 1.364% * 0.0213% (0.20 1.0 0.02 0.02) = 0.000% QG2 ILE 48 - HG12 ILE 68 13.46 +/- 1.47 0.375% * 0.0625% (0.58 1.0 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 2502 (0.68, 1.68, 28.25 ppm): 18 chemical-shift based assignments, quality = 0.861, support = 5.48, residual support = 122.9: * O T HG12 ILE 19 - HG13 ILE 19 1.75 +/- 0.00 55.856% * 51.2052% (0.88 10.0 10.00 5.29 122.93) = 65.855% kept O T QD1 ILE 19 - HG13 ILE 19 2.14 +/- 0.01 30.746% * 48.2233% (0.83 10.0 10.00 5.86 122.93) = 34.139% kept QG2 VAL 94 - HG13 ILE 19 6.89 +/- 0.80 1.061% * 0.0504% (0.87 1.0 1.00 0.02 0.38) = 0.001% QG1 VAL 65 - HD3 LYS+ 55 8.64 +/- 3.32 5.876% * 0.0059% (0.10 1.0 1.00 0.02 0.02) = 0.001% QG2 ILE 48 - HD3 LYS+ 55 8.11 +/- 2.84 2.805% * 0.0121% (0.21 1.0 1.00 0.02 0.02) = 0.001% T QD1 ILE 19 - HD3 LYS+ 55 13.43 +/- 2.34 0.196% * 0.1122% (0.19 1.0 10.00 0.02 0.02) = 0.001% T HG12 ILE 19 - HD3 LYS+ 55 14.74 +/- 2.94 0.165% * 0.1191% (0.20 1.0 10.00 0.02 0.02) = 0.000% QG2 ILE 48 - HG13 ILE 19 11.19 +/- 1.19 0.240% * 0.0522% (0.90 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 62 - HG13 ILE 19 12.34 +/- 2.68 0.284% * 0.0418% (0.72 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 68 - HG13 ILE 19 11.86 +/- 1.12 0.204% * 0.0504% (0.87 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 96 - HG13 ILE 19 8.72 +/- 0.77 0.505% * 0.0161% (0.28 1.0 1.00 0.02 1.58) = 0.000% QG2 ILE 101 - HD3 LYS+ 55 9.66 +/- 2.60 0.748% * 0.0092% (0.16 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 101 - HG13 ILE 19 12.81 +/- 1.42 0.172% * 0.0396% (0.68 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 65 - HG13 ILE 19 10.96 +/- 1.32 0.267% * 0.0254% (0.44 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 62 - HD3 LYS+ 55 11.54 +/- 3.42 0.509% * 0.0097% (0.17 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 94 - HD3 LYS+ 55 14.61 +/- 2.46 0.128% * 0.0117% (0.20 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 68 - HD3 LYS+ 55 15.42 +/- 2.94 0.115% * 0.0117% (0.20 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 96 - HD3 LYS+ 55 14.97 +/- 2.31 0.121% * 0.0038% (0.06 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 2503 (0.69, 0.68, 28.19 ppm): 1 diagonal assignment: * HG12 ILE 19 - HG12 ILE 19 (0.84) kept Peak 2504 (0.29, 1.63, 28.15 ppm): 4 chemical-shift based assignments, quality = 0.945, support = 3.13, residual support = 81.4: * O T QD2 LEU 23 - HG LEU 23 2.11 +/- 0.02 49.487% * 51.8876% (0.99 10.0 10.00 5.01 152.45) = 53.028% kept O T QG1 VAL 122 - HB VAL 122 2.12 +/- 0.02 48.245% * 47.1227% (0.90 10.0 10.00 1.00 1.12) = 46.949% kept T QG1 VAL 122 - HG LEU 23 15.80 +/- 5.68 1.177% * 0.5143% (0.98 1.0 10.00 0.02 0.02) = 0.013% T QD2 LEU 23 - HB VAL 122 16.22 +/- 5.97 1.090% * 0.4754% (0.91 1.0 10.00 0.02 0.02) = 0.011% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 2505 (0.01, 0.68, 28.20 ppm): 1 chemical-shift based assignment, quality = 0.763, support = 6.4, residual support = 122.9: * O T QG2 ILE 19 - HG12 ILE 19 3.05 +/- 0.24 100.000% *100.0000% (0.76 10.0 10.00 6.40 122.93) = 100.000% kept Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 2506 (8.94, 3.92, 69.46 ppm): 5 chemical-shift based assignments, quality = 0.921, support = 3.36, residual support = 26.2: * O HN THR 96 - HB THR 96 2.41 +/- 0.28 80.993% * 93.4377% (0.93 10.0 3.37 26.36) = 98.858% kept HN MET 97 - HB THR 96 4.53 +/- 0.16 13.763% * 6.3201% (0.38 1.0 3.26 8.01) = 1.136% kept HN PHE 21 - HB THR 96 8.61 +/- 0.72 2.161% * 0.0941% (0.93 1.0 0.02 0.02) = 0.003% HN ARG+ 22 - HB THR 96 9.29 +/- 1.39 2.017% * 0.0910% (0.90 1.0 0.02 0.11) = 0.002% HN LEU 17 - HB THR 96 12.85 +/- 1.83 1.065% * 0.0572% (0.57 1.0 0.02 0.02) = 0.001% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 2507 (7.08, 4.39, 69.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2508 (4.83, 3.92, 69.48 ppm): 5 chemical-shift based assignments, quality = 0.296, support = 2.65, residual support = 26.4: * O HA THR 96 - HB THR 96 2.96 +/- 0.16 95.115% * 99.5243% (0.30 10.0 2.65 26.36) = 99.993% kept HA GLU- 18 - HB THR 96 10.61 +/- 1.18 2.466% * 0.1770% (0.53 1.0 0.02 0.02) = 0.005% HB THR 39 - HB THR 96 14.89 +/- 1.75 0.849% * 0.1887% (0.56 1.0 0.02 0.02) = 0.002% HA LEU 23 - HB THR 96 14.06 +/- 1.44 1.047% * 0.0650% (0.19 1.0 0.02 0.02) = 0.001% HA ASP- 115 - HB THR 96 24.08 +/- 7.96 0.523% * 0.0450% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 2509 (4.48, 1.22, 28.01 ppm): 9 chemical-shift based assignments, quality = 0.876, support = 4.92, residual support = 83.9: * O HA ILE 100 - HG12 ILE 100 3.67 +/- 0.51 82.240% * 98.0978% (0.88 10.0 4.93 84.11) = 99.782% kept HA GLN 102 - HG12 ILE 100 7.62 +/- 1.08 11.602% * 1.4880% (0.88 1.0 0.30 0.02) = 0.214% kept HA GLU- 50 - HG12 ILE 100 15.61 +/- 2.61 1.992% * 0.0437% (0.39 1.0 0.02 0.57) = 0.001% HA LYS+ 32 - HG12 ILE 100 20.65 +/- 2.54 0.752% * 0.1026% (0.92 1.0 0.02 0.02) = 0.001% HA CYS 123 - HG12 ILE 100 25.96 +/- 7.43 0.914% * 0.0559% (0.50 1.0 0.02 0.02) = 0.001% HA SER 77 - HG12 ILE 100 19.52 +/- 3.21 0.797% * 0.0559% (0.50 1.0 0.02 0.02) = 0.001% HA MET 126 - HG12 ILE 100 30.38 +/- 8.55 0.396% * 0.1060% (0.95 1.0 0.02 0.02) = 0.001% HA MET 118 - HG12 ILE 100 22.73 +/- 5.31 0.693% * 0.0265% (0.24 1.0 0.02 0.02) = 0.000% HB THR 79 - HG12 ILE 100 20.43 +/- 2.28 0.614% * 0.0237% (0.21 1.0 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.05 A, kept. Peak 2511 (3.92, 3.92, 69.47 ppm): 1 diagonal assignment: * HB THR 96 - HB THR 96 (0.90) kept Peak 2522 (1.65, 0.80, 27.97 ppm): 13 chemical-shift based assignments, quality = 0.642, support = 3.47, residual support = 12.7: HB3 LYS+ 66 - QD2 LEU 67 6.13 +/- 1.20 13.595% * 61.5258% (0.78 4.08 12.55) = 70.286% kept HG LEU 43 - QD2 LEU 67 3.53 +/- 0.90 37.207% * 4.6342% (0.12 1.97 6.13) = 14.489% kept HB ILE 68 - QD2 LEU 67 6.56 +/- 0.60 6.983% * 9.9433% (0.12 4.23 43.30) = 5.835% kept HB ILE 100 - QD2 LEU 67 8.12 +/- 1.69 6.251% * 9.3788% (0.75 0.65 9.70) = 4.927% kept HG2 ARG+ 22 - QD2 LEU 67 8.87 +/- 1.29 3.506% * 13.3002% (0.69 1.00 0.02) = 3.918% kept HB3 MET 97 - QD2 LEU 67 4.85 +/- 1.39 19.075% * 0.2524% (0.66 0.02 0.02) = 0.405% kept HG3 ARG+ 84 - QD2 LEU 67 9.38 +/- 1.26 2.263% * 0.3407% (0.89 0.02 0.02) = 0.065% HB3 LYS+ 81 - QD2 LEU 67 10.65 +/- 1.12 1.551% * 0.1692% (0.44 0.02 0.02) = 0.022% HD3 LYS+ 55 - QD2 LEU 67 11.75 +/- 2.76 2.905% * 0.0609% (0.16 0.02 0.02) = 0.015% HG LEU 23 - QD2 LEU 67 9.23 +/- 1.19 2.564% * 0.0688% (0.18 0.02 0.02) = 0.015% HG12 ILE 101 - QD2 LEU 67 9.53 +/- 1.62 3.145% * 0.0536% (0.14 0.02 0.02) = 0.014% HB3 MET 126 - QD2 LEU 67 25.75 +/- 8.32 0.472% * 0.2249% (0.58 0.02 0.02) = 0.009% HB VAL 122 - QD2 LEU 67 19.96 +/- 6.33 0.483% * 0.0470% (0.12 0.02 0.02) = 0.002% Distance limit 3.66 A violated in 0 structures by 0.07 A, kept. Peak 2523 (1.40, 1.22, 28.00 ppm): 14 chemical-shift based assignments, quality = 0.953, support = 3.35, residual support = 84.1: * O HG13 ILE 100 - HG12 ILE 100 1.75 +/- 0.00 83.710% * 99.3693% (0.95 10.0 3.35 84.11) = 99.991% kept HG13 ILE 68 - HG12 ILE 100 7.50 +/- 2.63 8.874% * 0.0533% (0.51 1.0 0.02 0.11) = 0.006% HG LEU 67 - HG12 ILE 100 9.38 +/- 2.89 1.665% * 0.0978% (0.94 1.0 0.02 9.70) = 0.002% HD3 LYS+ 113 - HG12 ILE 100 17.00 +/- 8.29 1.954% * 0.0178% (0.17 1.0 0.02 0.02) = 0.000% HD3 LYS+ 44 - HG12 ILE 100 11.10 +/- 3.69 0.738% * 0.0417% (0.40 1.0 0.02 0.02) = 0.000% HG3 LYS+ 55 - HG12 ILE 100 13.11 +/- 4.39 1.737% * 0.0156% (0.15 1.0 0.02 0.02) = 0.000% HD3 LYS+ 20 - HG12 ILE 100 14.48 +/- 1.47 0.162% * 0.0936% (0.90 1.0 0.02 0.02) = 0.000% HG3 ARG+ 22 - HG12 ILE 100 10.07 +/- 1.45 0.551% * 0.0156% (0.15 1.0 0.02 0.13) = 0.000% QB ALA 93 - HG12 ILE 100 18.91 +/- 1.99 0.078% * 0.0994% (0.95 1.0 0.02 0.02) = 0.000% QB ALA 37 - HG12 ILE 100 19.40 +/- 2.29 0.071% * 0.0847% (0.81 1.0 0.02 0.02) = 0.000% QG2 THR 38 - HG12 ILE 100 13.88 +/- 1.95 0.208% * 0.0253% (0.24 1.0 0.02 0.02) = 0.000% QG2 THR 39 - HG12 ILE 100 16.21 +/- 2.44 0.127% * 0.0346% (0.33 1.0 0.02 0.02) = 0.000% QB ALA 91 - HG12 ILE 100 21.48 +/- 1.83 0.050% * 0.0313% (0.30 1.0 0.02 0.02) = 0.000% HG2 LYS+ 78 - HG12 ILE 100 19.14 +/- 2.60 0.074% * 0.0201% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 2.71 A violated in 0 structures by 0.00 A, kept. Peak 2524 (1.23, 1.40, 27.99 ppm): 6 chemical-shift based assignments, quality = 0.921, support = 3.35, residual support = 84.1: * O T HG12 ILE 100 - HG13 ILE 100 1.75 +/- 0.00 83.513% * 99.5670% (0.92 10.0 10.00 3.35 84.11) = 99.969% kept T HG12 ILE 100 - HG13 ILE 68 7.50 +/- 2.63 8.854% * 0.2509% (0.23 1.0 10.00 0.02 0.11) = 0.027% HB2 LEU 67 - HG13 ILE 100 8.88 +/- 2.79 1.920% * 0.0650% (0.60 1.0 1.00 0.02 9.70) = 0.002% HB3 ARG+ 22 - HG13 ILE 100 7.99 +/- 1.60 1.529% * 0.0804% (0.74 1.0 1.00 0.02 0.13) = 0.001% HB3 ARG+ 22 - HG13 ILE 68 7.34 +/- 2.21 2.157% * 0.0203% (0.19 1.0 1.00 0.02 0.02) = 0.001% HB2 LEU 67 - HG13 ILE 68 6.37 +/- 0.75 2.028% * 0.0164% (0.15 1.0 1.00 0.02 43.30) = 0.000% Distance limit 2.65 A violated in 0 structures by 0.00 A, kept. Peak 2525 (1.22, 1.22, 27.96 ppm): 1 diagonal assignment: * HG12 ILE 100 - HG12 ILE 100 (0.94) kept Peak 2526 (1.21, 0.80, 27.93 ppm): 3 chemical-shift based assignments, quality = 0.911, support = 4.64, residual support = 135.1: * O HB2 LEU 67 - QD2 LEU 67 2.32 +/- 0.28 89.293% * 99.1003% (0.91 10.0 1.00 4.64 135.20) = 99.922% kept T HG12 ILE 100 - QD2 LEU 67 8.42 +/- 2.22 8.377% * 0.8006% (0.74 1.0 10.00 0.02 9.70) = 0.076% HB3 ARG+ 22 - QD2 LEU 67 8.69 +/- 1.28 2.330% * 0.0991% (0.91 1.0 1.00 0.02 0.02) = 0.003% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 2527 (0.84, 1.40, 27.94 ppm): 20 chemical-shift based assignments, quality = 0.15, support = 4.53, residual support = 84.0: * O T QG2 ILE 100 - HG13 ILE 100 2.56 +/- 0.38 67.018% * 93.2770% (0.15 10.0 10.00 4.53 84.11) = 99.703% kept QD2 LEU 67 - HG13 ILE 68 6.74 +/- 0.91 5.720% * 2.2891% (0.02 1.0 1.00 3.02 43.30) = 0.209% kept T QG2 ILE 100 - HG13 ILE 68 5.98 +/- 1.64 12.479% * 0.1336% (0.02 1.0 10.00 0.02 0.11) = 0.027% QD1 ILE 29 - HG13 ILE 100 9.60 +/- 1.99 2.795% * 0.5719% (0.92 1.0 1.00 0.02 0.02) = 0.025% QD2 LEU 67 - HG13 ILE 100 7.97 +/- 2.21 5.162% * 0.1059% (0.17 1.0 1.00 0.02 9.70) = 0.009% T QD2 LEU 17 - HG13 ILE 68 11.15 +/- 1.55 1.173% * 0.4214% (0.07 1.0 10.00 0.02 0.02) = 0.008% QD2 LEU 17 - HG13 ILE 100 11.28 +/- 1.89 1.188% * 0.2943% (0.48 1.0 1.00 0.02 0.02) = 0.006% QG1 VAL 94 - HG13 ILE 100 14.51 +/- 1.68 0.439% * 0.4390% (0.71 1.0 1.00 0.02 0.02) = 0.003% HG2 LYS+ 117 - HG13 ILE 100 20.75 +/- 5.88 0.266% * 0.6032% (0.97 1.0 1.00 0.02 0.02) = 0.003% QG2 VAL 13 - HG13 ILE 100 18.95 +/- 3.77 0.295% * 0.5244% (0.85 1.0 1.00 0.02 0.02) = 0.002% QG1 VAL 13 - HG13 ILE 100 20.06 +/- 3.73 0.226% * 0.5719% (0.92 1.0 1.00 0.02 0.02) = 0.002% QD1 ILE 29 - HG13 ILE 68 10.96 +/- 1.15 1.106% * 0.0819% (0.13 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 94 - HG13 ILE 68 12.73 +/- 0.96 0.666% * 0.0629% (0.10 1.0 1.00 0.02 0.02) = 0.001% QD2 LEU 90 - HG13 ILE 100 20.96 +/- 2.95 0.157% * 0.2269% (0.37 1.0 1.00 0.02 0.02) = 0.001% QG2 VAL 13 - HG13 ILE 68 19.48 +/- 3.15 0.260% * 0.0751% (0.12 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 117 - HG13 ILE 68 23.16 +/- 5.84 0.226% * 0.0864% (0.14 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 90 - HG13 ILE 100 20.84 +/- 3.74 0.183% * 0.1059% (0.17 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 13 - HG13 ILE 68 20.59 +/- 3.18 0.206% * 0.0819% (0.13 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 90 - HG13 ILE 68 19.36 +/- 2.45 0.203% * 0.0325% (0.05 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 90 - HG13 ILE 68 19.28 +/- 3.02 0.233% * 0.0152% (0.02 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.06 A, kept. Peak 2528 (0.83, 1.22, 27.96 ppm): 8 chemical-shift based assignments, quality = 0.506, support = 0.02, residual support = 6.81: T QD2 LEU 67 - HG12 ILE 100 8.42 +/- 2.22 37.567% * 37.0521% (0.34 10.00 0.02 9.70) = 70.135% kept QD1 ILE 29 - HG12 ILE 100 10.04 +/- 1.70 24.496% * 10.8382% (1.00 1.00 0.02 0.02) = 13.377% kept QD2 LEU 17 - HG12 ILE 100 11.81 +/- 1.65 14.363% * 7.8876% (0.73 1.00 0.02 0.02) = 5.708% kept QG1 VAL 94 - HG12 ILE 100 15.12 +/- 1.33 6.704% * 10.0271% (0.92 1.00 0.02 0.02) = 3.387% kept HG2 LYS+ 117 - HG12 ILE 100 20.75 +/- 6.29 5.208% * 9.7416% (0.90 1.00 0.02 0.02) = 2.556% kept QG1 VAL 13 - HG12 ILE 100 20.59 +/- 3.72 3.955% * 10.8382% (1.00 1.00 0.02 0.02) = 2.160% kept QG2 VAL 13 - HG12 ILE 100 19.45 +/- 3.74 5.312% * 7.0269% (0.65 1.00 0.02 0.02) = 1.881% kept QD2 LEU 90 - HG12 ILE 100 21.56 +/- 2.53 2.393% * 6.5883% (0.61 1.00 0.02 0.02) = 0.795% kept Distance limit 3.14 A violated in 19 structures by 4.18 A, eliminated. Peak unassigned. Peak 2529 (0.81, 0.81, 27.87 ppm): 1 diagonal assignment: * QD2 LEU 67 - QD2 LEU 67 (0.99) kept Peak 2530 (0.48, 0.81, 27.90 ppm): 2 chemical-shift based assignments, quality = 0.824, support = 2.8, residual support = 12.0: QD2 LEU 43 - QD2 LEU 67 2.87 +/- 1.01 56.868% * 69.3459% (0.98 2.70 6.13) = 74.891% kept * QD2 LEU 74 - QD2 LEU 67 3.43 +/- 1.03 43.132% * 30.6541% (0.37 3.11 29.63) = 25.109% kept Distance limit 3.27 A violated in 0 structures by 0.01 A, kept. Peak 2531 (-0.04, 0.81, 27.84 ppm): 1 chemical-shift based assignment, quality = 0.736, support = 2.98, residual support = 29.6: * QD1 LEU 74 - QD2 LEU 67 3.57 +/- 0.84 100.000% *100.0000% (0.74 2.98 29.63) = 100.000% kept Distance limit 3.95 A violated in 0 structures by 0.18 A, kept. Peak 2532 (8.47, 0.72, 27.60 ppm): 6 chemical-shift based assignments, quality = 0.605, support = 5.91, residual support = 187.5: * HN LEU 74 - HG LEU 74 4.10 +/- 0.31 93.285% * 98.1093% (0.61 5.92 187.54) = 99.973% kept HN GLU- 18 - HG LEU 74 13.86 +/- 1.40 2.809% * 0.2877% (0.53 0.02 0.02) = 0.009% HN GLY 92 - HG LEU 74 18.96 +/- 2.07 1.144% * 0.5172% (0.94 0.02 0.02) = 0.006% HN GLU- 107 - HG LEU 74 20.02 +/- 3.28 1.025% * 0.5456% (1.00 0.02 0.02) = 0.006% HN LYS+ 113 - HG LEU 74 20.92 +/- 5.31 1.027% * 0.3537% (0.65 0.02 0.02) = 0.004% HN GLU- 10 - HG LEU 74 22.23 +/- 2.85 0.709% * 0.1865% (0.34 0.02 0.02) = 0.001% Distance limit 3.86 A violated in 0 structures by 0.28 A, kept. Peak 2533 (4.47, 2.05, 27.61 ppm): 36 chemical-shift based assignments, quality = 0.6, support = 1.44, residual support = 3.84: HA LYS+ 32 - HG3 PRO 86 11.84 +/- 5.70 4.988% * 75.1889% (0.89 1.53 5.26) = 61.212% kept HA GLN 102 - HG2 PRO 112 10.92 +/- 7.64 15.109% * 12.5233% (0.15 1.56 1.93) = 30.885% kept HA MET 118 - HG2 PRO 116 7.34 +/- 0.55 10.253% * 2.4350% (0.11 0.40 0.02) = 4.075% kept HA GLN 102 - HG3 PRO 112 11.29 +/- 7.41 9.573% * 0.9170% (0.04 0.43 1.93) = 1.433% kept HA GLU- 50 - HG2 PRO 112 15.89 +/- 6.31 3.613% * 0.8644% (0.08 0.20 0.02) = 0.510% kept HA MET 118 - HG3 PRO 86 25.69 +/-12.96 6.835% * 0.3741% (0.34 0.02 0.02) = 0.417% kept HA GLU- 50 - HG2 PRO 116 17.17 +/- 8.84 9.166% * 0.1889% (0.17 0.02 0.02) = 0.283% kept HA GLU- 50 - HG3 PRO 86 17.95 +/- 4.04 1.525% * 0.5770% (0.52 0.02 0.02) = 0.144% kept HA GLN 102 - HG3 PRO 86 24.19 +/- 3.72 0.632% * 1.0750% (0.97 0.02 0.02) = 0.111% kept HA ILE 100 - HG3 PRO 86 21.04 +/- 2.21 0.605% * 1.0750% (0.97 0.02 0.02) = 0.106% kept HA LYS+ 32 - HG2 PRO 116 21.83 +/- 9.27 1.940% * 0.3220% (0.29 0.02 0.02) = 0.102% kept HA GLN 102 - HG2 PRO 116 17.47 +/- 6.03 1.624% * 0.3519% (0.32 0.02 0.02) = 0.093% HA LYS+ 32 - HG2 PRO 112 19.65 +/- 7.94 3.761% * 0.1470% (0.13 0.02 0.02) = 0.090% HA ILE 100 - HG2 PRO 116 18.39 +/- 5.61 1.392% * 0.3519% (0.32 0.02 0.02) = 0.080% HA CYS 123 - HG3 PRO 86 27.64 +/-12.73 1.075% * 0.4509% (0.41 0.02 0.02) = 0.079% HA MET 126 - HG3 PRO 86 31.34 +/-12.61 0.354% * 1.0870% (0.98 0.02 0.02) = 0.063% HA ILE 100 - HG2 PRO 112 13.43 +/- 6.23 2.004% * 0.1607% (0.15 0.02 0.02) = 0.053% HA MET 118 - HG2 PRO 112 14.37 +/- 3.59 3.910% * 0.0559% (0.05 0.02 0.02) = 0.036% HA CYS 123 - HG2 PRO 116 13.88 +/- 1.97 1.432% * 0.1476% (0.13 0.02 0.02) = 0.035% HA MET 126 - HG2 PRO 116 20.08 +/- 3.79 0.548% * 0.3558% (0.32 0.02 0.02) = 0.032% HB THR 79 - HG3 PRO 86 15.57 +/- 1.31 1.068% * 0.1692% (0.15 0.02 0.02) = 0.029% HA SER 77 - HG3 PRO 86 22.53 +/- 1.19 0.359% * 0.4509% (0.41 0.02 0.02) = 0.026% HA GLU- 50 - HG3 PRO 112 16.65 +/- 6.33 5.225% * 0.0229% (0.02 0.02 0.02) = 0.020% HA LYS+ 32 - HG3 PRO 112 20.33 +/- 7.89 2.639% * 0.0391% (0.04 0.02 0.02) = 0.017% HA CYS 123 - HG2 PRO 112 17.21 +/- 4.47 1.317% * 0.0674% (0.06 0.02 0.02) = 0.014% HA ILE 100 - HG3 PRO 112 13.88 +/- 5.98 1.792% * 0.0427% (0.04 0.02 0.02) = 0.012% HA MET 126 - HG2 PRO 112 22.43 +/- 4.89 0.417% * 0.1625% (0.15 0.02 0.02) = 0.011% HA MET 118 - HG3 PRO 112 14.66 +/- 3.60 2.926% * 0.0149% (0.01 0.02 0.02) = 0.007% HB THR 79 - HG2 PRO 116 27.09 +/- 8.39 0.784% * 0.0554% (0.05 0.02 0.02) = 0.007% HA SER 77 - HG2 PRO 116 29.47 +/- 6.45 0.250% * 0.1476% (0.13 0.02 0.02) = 0.006% HA CYS 123 - HG3 PRO 112 17.28 +/- 4.53 1.314% * 0.0179% (0.02 0.02 0.02) = 0.004% HA MET 126 - HG3 PRO 112 22.38 +/- 4.97 0.434% * 0.0432% (0.04 0.02 0.02) = 0.003% HA SER 77 - HG2 PRO 112 27.99 +/- 4.63 0.176% * 0.0674% (0.06 0.02 0.02) = 0.002% HB THR 79 - HG2 PRO 112 26.13 +/- 5.91 0.433% * 0.0253% (0.02 0.02 0.02) = 0.002% HA SER 77 - HG3 PRO 112 28.46 +/- 4.36 0.161% * 0.0179% (0.02 0.02 0.02) = 0.000% HB THR 79 - HG3 PRO 112 26.64 +/- 5.70 0.368% * 0.0067% (0.01 0.02 0.02) = 0.000% Reference assignment not found: HA PRO 86 - HG3 PRO 86 Distance limit 3.72 A violated in 6 structures by 1.12 A, kept. Peak 2534 (4.29, 1.77, 27.51 ppm): 30 chemical-shift based assignments, quality = 0.677, support = 4.15, residual support = 108.0: O HA ARG+ 84 - HG2 ARG+ 84 3.72 +/- 0.26 29.924% * 80.9850% (0.69 10.0 4.32 115.14) = 92.613% kept HA PRO 52 - HG3 ARG+ 53 5.13 +/- 0.93 15.347% * 7.5537% (0.48 1.0 2.68 24.88) = 4.430% kept HA SER 85 - HG2 ARG+ 84 6.12 +/- 0.96 9.582% * 5.9057% (0.69 1.0 1.46 9.52) = 2.163% kept HA VAL 94 - HG2 ARG+ 84 7.95 +/- 1.28 4.092% * 2.7419% (0.72 1.0 0.64 1.23) = 0.429% kept HA GLU- 56 - HG3 ARG+ 53 7.85 +/- 1.69 5.597% * 0.8593% (0.32 1.0 0.46 0.11) = 0.184% kept HA ALA 93 - HG2 ARG+ 84 9.48 +/- 2.85 6.212% * 0.4087% (0.15 1.0 0.47 0.25) = 0.097% HB3 CYS 121 - HG3 ARG+ 53 19.21 +/- 9.39 5.422% * 0.0773% (0.66 1.0 0.02 0.02) = 0.016% HA ASP- 36 - HG2 ARG+ 84 9.18 +/- 2.84 4.627% * 0.0852% (0.72 1.0 0.02 0.02) = 0.015% HA CYS 121 - HG3 ARG+ 53 19.60 +/- 9.14 5.081% * 0.0733% (0.62 1.0 0.02 0.02) = 0.014% HA VAL 122 - HG3 ARG+ 53 18.48 +/- 9.30 2.942% * 0.0716% (0.61 1.0 0.02 0.02) = 0.008% HA VAL 122 - HG2 ARG+ 84 27.81 +/-12.05 1.746% * 0.1030% (0.87 1.0 0.02 0.02) = 0.007% HA LEU 90 - HG2 ARG+ 84 12.35 +/- 3.20 1.659% * 0.1076% (0.91 1.0 0.02 0.02) = 0.007% HA THR 106 - HG3 ARG+ 53 17.27 +/- 5.08 1.616% * 0.0748% (0.64 1.0 0.02 0.02) = 0.005% HA CYS 121 - HG2 ARG+ 84 28.33 +/-12.40 1.058% * 0.1055% (0.90 1.0 0.02 0.02) = 0.004% HB3 CYS 121 - HG2 ARG+ 84 28.05 +/-12.24 0.516% * 0.1113% (0.95 1.0 0.02 0.02) = 0.002% HA ILE 29 - HG3 ARG+ 53 11.18 +/- 2.06 1.701% * 0.0216% (0.18 1.0 0.02 0.02) = 0.001% HA THR 106 - HG2 ARG+ 84 25.98 +/- 5.84 0.209% * 0.1076% (0.91 1.0 0.02 0.02) = 0.001% HA GLU- 75 - HG2 ARG+ 84 14.65 +/- 0.92 0.524% * 0.0344% (0.29 1.0 0.02 0.02) = 0.001% HA PRO 52 - HG2 ARG+ 84 22.24 +/- 1.49 0.146% * 0.0810% (0.69 1.0 0.02 0.02) = 0.000% HA LEU 90 - HG3 ARG+ 53 23.96 +/- 3.88 0.157% * 0.0748% (0.64 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HG3 ARG+ 53 16.30 +/- 2.70 0.436% * 0.0264% (0.22 1.0 0.02 0.02) = 0.000% HA VAL 94 - HG3 ARG+ 53 21.07 +/- 2.02 0.192% * 0.0592% (0.50 1.0 0.02 0.02) = 0.000% HA ILE 29 - HG2 ARG+ 84 16.70 +/- 1.38 0.357% * 0.0310% (0.26 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HG3 ARG+ 53 23.35 +/- 1.92 0.130% * 0.0563% (0.48 1.0 0.02 0.02) = 0.000% HA SER 85 - HG3 ARG+ 53 24.00 +/- 2.34 0.124% * 0.0563% (0.48 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HG2 ARG+ 84 25.05 +/- 3.08 0.118% * 0.0543% (0.46 1.0 0.02 0.02) = 0.000% HA ASP- 36 - HG3 ARG+ 53 25.30 +/- 2.26 0.107% * 0.0592% (0.50 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HG2 ARG+ 84 23.35 +/- 1.73 0.129% * 0.0380% (0.32 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HG3 ARG+ 53 26.34 +/- 2.22 0.092% * 0.0239% (0.20 1.0 0.02 0.02) = 0.000% HA ALA 93 - HG3 ARG+ 53 23.37 +/- 2.79 0.157% * 0.0120% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 2535 (4.28, 1.66, 27.61 ppm): 54 chemical-shift based assignments, quality = 0.84, support = 4.57, residual support = 116.9: * O HA ARG+ 84 - HG3 ARG+ 84 3.11 +/- 0.38 31.072% * 71.9242% (0.92 10.0 4.48 115.14) = 87.115% kept O HA PRO 52 - HG2 PRO 52 3.94 +/- 0.04 14.922% * 20.4218% (0.26 10.0 5.47 138.80) = 11.879% kept HA SER 85 - HG3 ARG+ 84 6.29 +/- 0.36 4.051% * 5.5567% (0.92 1.0 1.55 9.52) = 0.877% kept HA ASP- 36 - HG3 ARG+ 84 9.02 +/- 2.38 2.407% * 0.9005% (0.47 1.0 0.49 0.02) = 0.084% HA GLU- 56 - HG2 PRO 52 7.81 +/- 2.57 12.428% * 0.0165% (0.21 1.0 0.02 0.02) = 0.008% HA VAL 94 - HG3 ARG+ 84 7.85 +/- 1.39 2.716% * 0.0734% (0.94 1.0 0.02 1.23) = 0.008% HA VAL 122 - HG2 PRO 52 18.19 +/- 9.08 8.344% * 0.0215% (0.28 1.0 0.02 0.10) = 0.007% HA VAL 122 - HG3 ARG+ 84 27.44 +/-11.78 1.874% * 0.0759% (0.97 1.0 0.02 0.02) = 0.006% HA LEU 90 - HG3 ARG+ 84 12.81 +/- 2.98 0.803% * 0.0745% (0.95 1.0 0.02 0.02) = 0.002% HA CYS 121 - HG3 ARG+ 84 28.03 +/-11.96 0.687% * 0.0552% (0.71 1.0 0.02 0.02) = 0.001% HA THR 106 - HG12 ILE 101 10.07 +/- 2.94 2.247% * 0.0165% (0.21 1.0 0.02 0.02) = 0.001% HA THR 106 - HG2 PRO 52 15.39 +/- 4.33 1.968% * 0.0165% (0.21 1.0 0.02 0.02) = 0.001% HB3 CYS 121 - HG3 ARG+ 84 27.69 +/-11.84 0.343% * 0.0660% (0.84 1.0 0.02 0.02) = 0.001% HA GLU- 75 - HG3 ARG+ 84 13.49 +/- 1.00 0.438% * 0.0430% (0.55 1.0 0.02 0.02) = 0.001% HA GLU- 64 - HG12 ILE 101 12.31 +/- 3.74 1.345% * 0.0131% (0.17 1.0 0.02 0.02) = 0.001% HB3 CYS 121 - HG2 PRO 52 19.26 +/- 8.77 0.829% * 0.0187% (0.24 1.0 0.02 0.02) = 0.001% HA GLU- 107 - HG12 ILE 101 10.83 +/- 4.14 2.159% * 0.0060% (0.08 1.0 0.02 0.02) = 0.001% HA VAL 122 - HG12 ILE 101 21.00 +/- 6.55 0.485% * 0.0216% (0.28 1.0 0.02 0.02) = 0.000% HA PRO 52 - HG12 ILE 101 13.42 +/- 1.91 0.392% * 0.0205% (0.26 1.0 0.02 0.02) = 0.000% HA CYS 121 - HG2 PRO 52 19.78 +/- 8.31 0.504% * 0.0157% (0.20 1.0 0.02 0.02) = 0.000% HA ASN 76 - HG3 ARG+ 84 13.24 +/- 0.73 0.416% * 0.0190% (0.24 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HG12 ILE 101 13.49 +/- 1.99 0.471% * 0.0165% (0.21 1.0 0.02 0.02) = 0.000% HA VAL 94 - HG12 ILE 101 16.74 +/- 2.78 0.371% * 0.0209% (0.27 1.0 0.02 0.02) = 0.000% HA GLU- 107 - HG2 PRO 52 14.79 +/- 5.03 1.241% * 0.0060% (0.08 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HG12 ILE 101 16.59 +/- 2.91 0.360% * 0.0205% (0.26 1.0 0.02 0.02) = 0.000% HA SER 85 - HG12 ILE 101 17.11 +/- 3.26 0.349% * 0.0205% (0.26 1.0 0.02 0.02) = 0.000% HA ASN 119 - HG3 ARG+ 84 27.29 +/-11.46 0.332% * 0.0211% (0.27 1.0 0.02 0.02) = 0.000% HA THR 106 - HG3 ARG+ 84 25.34 +/- 5.73 0.117% * 0.0581% (0.74 1.0 0.02 0.02) = 0.000% HB3 CYS 121 - HG12 ILE 101 21.34 +/- 6.64 0.349% * 0.0188% (0.24 1.0 0.02 0.02) = 0.000% HA PRO 52 - HG3 ARG+ 84 21.64 +/- 1.26 0.090% * 0.0719% (0.92 1.0 0.02 0.02) = 0.000% HA VAL 94 - HG2 PRO 52 16.40 +/- 1.34 0.221% * 0.0208% (0.27 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HG2 PRO 52 15.33 +/- 2.13 0.326% * 0.0131% (0.17 1.0 0.02 0.02) = 0.000% HA ALA 11 - HG3 ARG+ 84 18.53 +/- 3.15 0.283% * 0.0150% (0.19 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HG3 ARG+ 84 24.28 +/- 2.95 0.073% * 0.0581% (0.74 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HG3 ARG+ 84 22.28 +/- 1.65 0.090% * 0.0461% (0.59 1.0 0.02 0.02) = 0.000% HA ALA 11 - HG2 PRO 52 14.35 +/- 4.27 0.954% * 0.0043% (0.05 1.0 0.02 0.02) = 0.000% HA CYS 121 - HG12 ILE 101 22.18 +/- 6.39 0.213% * 0.0157% (0.20 1.0 0.02 0.02) = 0.000% HA GLU- 107 - HG3 ARG+ 84 24.95 +/- 6.18 0.158% * 0.0211% (0.27 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HG2 PRO 52 18.53 +/- 1.63 0.154% * 0.0204% (0.26 1.0 0.02 0.02) = 0.000% HA LEU 90 - HG12 ILE 101 21.91 +/- 3.84 0.147% * 0.0212% (0.27 1.0 0.02 0.02) = 0.000% HA ASN 119 - HG2 PRO 52 19.56 +/- 7.92 0.510% * 0.0060% (0.08 1.0 0.02 0.02) = 0.000% HA LEU 90 - HG2 PRO 52 19.80 +/- 3.18 0.137% * 0.0212% (0.27 1.0 0.02 0.02) = 0.000% HA SER 85 - HG2 PRO 52 19.06 +/- 2.14 0.138% * 0.0204% (0.26 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HG2 PRO 52 10.60 +/- 1.19 0.824% * 0.0034% (0.04 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HG12 ILE 101 17.22 +/- 1.85 0.199% * 0.0123% (0.16 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HG3 ARG+ 84 17.79 +/- 1.87 0.182% * 0.0119% (0.15 1.0 0.02 0.02) = 0.000% HA ASN 119 - HG12 ILE 101 21.88 +/- 6.10 0.276% * 0.0060% (0.08 1.0 0.02 0.02) = 0.000% HA ALA 11 - HG12 ILE 101 19.14 +/- 4.18 0.265% * 0.0043% (0.05 1.0 0.02 0.02) = 0.000% HA ASP- 36 - HG2 PRO 52 21.34 +/- 1.84 0.101% * 0.0105% (0.13 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HG2 PRO 52 22.81 +/- 1.71 0.083% * 0.0122% (0.16 1.0 0.02 0.02) = 0.000% HA ASP- 36 - HG12 ILE 101 22.78 +/- 2.02 0.089% * 0.0105% (0.13 1.0 0.02 0.02) = 0.000% HA ASN 76 - HG12 ILE 101 18.59 +/- 1.82 0.160% * 0.0054% (0.07 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HG12 ILE 101 16.45 +/- 1.25 0.222% * 0.0034% (0.04 1.0 0.02 0.02) = 0.000% HA ASN 76 - HG2 PRO 52 22.42 +/- 1.00 0.083% * 0.0054% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 2536 (3.90, 2.14, 27.77 ppm): 12 chemical-shift based assignments, quality = 0.276, support = 0.02, residual support = 0.02: T HD2 PRO 116 - HG2 PRO 112 9.13 +/- 2.35 37.902% * 26.4312% (0.29 10.00 0.02 0.02) = 66.517% kept T HD3 PRO 35 - HG2 PRO 112 21.85 +/- 7.45 11.274% * 22.3238% (0.25 10.00 0.02 0.02) = 16.711% kept T HD2 PRO 86 - HG2 PRO 112 22.68 +/- 6.85 4.393% * 30.7428% (0.34 10.00 0.02 0.02) = 8.968% kept T HA GLU- 45 - HG2 PRO 112 18.14 +/- 4.69 9.200% * 7.3488% (0.08 10.00 0.02 0.02) = 4.489% kept HD2 PRO 116 - HG2 PRO 104 16.58 +/- 4.59 13.927% * 1.3173% (0.15 1.00 0.02 0.02) = 1.218% kept HB2 SER 77 - HG2 PRO 112 28.16 +/- 4.57 1.906% * 4.5356% (0.50 1.00 0.02 0.02) = 0.574% kept HB THR 96 - HG2 PRO 112 20.24 +/- 5.31 5.489% * 1.3540% (0.15 1.00 0.02 0.02) = 0.494% kept HD2 PRO 86 - HG2 PRO 104 25.09 +/- 5.62 3.164% * 1.5322% (0.17 1.00 0.02 0.02) = 0.322% kept HB2 SER 77 - HG2 PRO 104 28.27 +/- 3.43 1.717% * 2.2605% (0.25 1.00 0.02 0.02) = 0.258% kept HB THR 96 - HG2 PRO 104 21.27 +/- 4.08 4.138% * 0.6748% (0.07 1.00 0.02 0.02) = 0.185% kept HD3 PRO 35 - HG2 PRO 104 26.96 +/- 4.73 1.940% * 1.1126% (0.12 1.00 0.02 0.02) = 0.143% kept HA GLU- 45 - HG2 PRO 104 20.73 +/- 4.31 4.950% * 0.3663% (0.04 1.00 0.02 0.02) = 0.120% kept Distance limit 3.60 A violated in 18 structures by 4.82 A, eliminated. Peak unassigned. Peak 2537 (3.84, 2.02, 27.60 ppm): 40 chemical-shift based assignments, quality = 0.281, support = 4.39, residual support = 23.3: * O T HD3 PRO 116 - HG2 PRO 116 2.30 +/- 0.00 33.564% * 49.0232% (0.30 10.0 10.00 4.69 22.41) = 73.326% kept O T HD3 PRO 86 - HG3 PRO 86 2.39 +/- 0.22 30.654% * 15.9227% (0.10 10.0 10.00 3.82 30.28) = 21.751% kept HA LYS+ 117 - HG2 PRO 116 4.94 +/- 0.16 3.396% * 20.9048% (0.97 1.0 1.00 2.69 8.93) = 3.164% kept HB2 SER 85 - HG3 PRO 86 5.95 +/- 0.96 3.056% * 5.1432% (0.21 1.0 1.00 3.06 1.41) = 0.701% kept HA2 GLY 114 - HG2 PRO 116 5.17 +/- 0.21 2.992% * 4.8891% (0.48 1.0 1.00 1.26 4.67) = 0.652% kept HB3 SER 88 - HG3 PRO 86 6.58 +/- 1.51 3.424% * 2.2551% (0.22 1.0 1.00 1.25 0.02) = 0.344% kept T HD3 PRO 116 - HG3 PRO 112 10.13 +/- 3.09 4.363% * 0.0914% (0.06 1.0 10.00 0.02 0.02) = 0.018% T HD3 PRO 116 - HG2 PRO 112 9.83 +/- 2.95 5.836% * 0.0619% (0.04 1.0 10.00 0.02 0.02) = 0.016% HA LYS+ 117 - HG3 PRO 86 25.43 +/-12.70 3.506% * 0.0626% (0.39 1.0 1.00 0.02 0.02) = 0.010% T HD3 PRO 86 - HG2 PRO 116 23.88 +/-11.02 0.290% * 0.3961% (0.25 1.0 10.00 0.02 0.02) = 0.005% T HD3 PRO 116 - HG3 PRO 86 24.22 +/-11.44 0.336% * 0.1971% (0.12 1.0 10.00 0.02 0.02) = 0.003% HA2 GLY 92 - HG3 PRO 86 8.64 +/- 3.40 1.764% * 0.0311% (0.19 1.0 1.00 0.02 0.02) = 0.002% HB3 SER 88 - HG2 PRO 116 25.68 +/-10.07 0.365% * 0.0899% (0.56 1.0 1.00 0.02 0.02) = 0.001% HB2 SER 85 - HG2 PRO 116 22.56 +/- 9.48 0.261% * 0.0836% (0.52 1.0 1.00 0.02 0.02) = 0.001% HA2 GLY 114 - HG3 PRO 112 8.15 +/- 1.62 1.475% * 0.0144% (0.09 1.0 1.00 0.02 0.02) = 0.001% HA2 GLY 114 - HG2 PRO 112 7.95 +/- 1.50 1.266% * 0.0098% (0.06 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 117 - HG3 PRO 112 14.46 +/- 3.45 0.380% * 0.0290% (0.18 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 92 - HG2 PRO 116 26.46 +/- 9.66 0.126% * 0.0773% (0.48 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 27 - HG2 PRO 116 20.39 +/- 6.56 0.205% * 0.0442% (0.27 1.0 1.00 0.02 0.02) = 0.000% T HA GLU- 45 - HG3 PRO 86 21.96 +/- 2.83 0.055% * 0.1592% (0.10 1.0 10.00 0.02 0.02) = 0.000% HA LYS+ 117 - HG2 PRO 112 14.12 +/- 3.41 0.415% * 0.0197% (0.12 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 45 - HG2 PRO 116 19.20 +/- 6.96 0.200% * 0.0396% (0.25 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 114 - HG3 PRO 86 24.94 +/-10.63 0.226% * 0.0311% (0.19 1.0 1.00 0.02 0.02) = 0.000% T HD3 PRO 86 - HG3 PRO 112 23.28 +/- 6.95 0.071% * 0.0739% (0.05 1.0 10.00 0.02 0.02) = 0.000% T HA GLU- 45 - HG2 PRO 112 18.14 +/- 4.69 0.098% * 0.0500% (0.03 1.0 10.00 0.02 0.02) = 0.000% T HD3 PRO 86 - HG2 PRO 112 22.87 +/- 7.09 0.072% * 0.0500% (0.03 1.0 10.00 0.02 0.02) = 0.000% HB3 SER 27 - HG3 PRO 112 15.77 +/- 5.09 0.362% * 0.0082% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 27 - HG3 PRO 86 16.19 +/- 3.87 0.164% * 0.0178% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 85 - HG3 PRO 112 21.31 +/- 6.07 0.107% * 0.0156% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 77 - HG2 PRO 116 30.11 +/- 6.45 0.021% * 0.0773% (0.48 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 27 - HG2 PRO 112 15.48 +/- 5.15 0.289% * 0.0056% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 88 - HG3 PRO 112 25.09 +/- 7.34 0.088% * 0.0168% (0.10 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 92 - HG3 PRO 112 24.93 +/- 8.04 0.099% * 0.0144% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 88 - HG2 PRO 112 24.71 +/- 7.36 0.103% * 0.0114% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 77 - HG3 PRO 86 22.28 +/- 1.16 0.037% * 0.0311% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 85 - HG2 PRO 112 20.92 +/- 6.27 0.101% * 0.0105% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 92 - HG2 PRO 112 24.59 +/- 8.10 0.097% * 0.0098% (0.06 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 45 - HG3 PRO 112 18.88 +/- 4.64 0.093% * 0.0074% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 77 - HG3 PRO 112 28.80 +/- 4.48 0.020% * 0.0144% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 77 - HG2 PRO 112 28.37 +/- 4.76 0.021% * 0.0098% (0.06 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.00 A, kept. Peak 2538 (3.61, 1.99, 27.56 ppm): 5 chemical-shift based assignments, quality = 0.0608, support = 4.93, residual support = 46.7: * O T HD2 PRO 112 - HG3 PRO 112 2.53 +/- 0.28 49.867% * 49.6278% (0.06 10.0 10.00 4.90 46.76) = 55.052% kept O T HD2 PRO 112 - HG2 PRO 112 2.65 +/- 0.28 44.174% * 45.5224% (0.06 10.0 10.00 5.00 46.76) = 44.733% kept T HD2 PRO 112 - HG2 PRO 116 11.03 +/- 2.78 2.257% * 2.2242% (0.28 1.0 10.00 0.02 0.02) = 0.112% kept T HD2 PRO 112 - HG3 PRO 116 10.24 +/- 2.36 1.700% * 1.9144% (0.24 1.0 10.00 0.02 0.02) = 0.072% T HD2 PRO 112 - HG3 PRO 104 11.64 +/- 4.75 2.002% * 0.7113% (0.09 1.0 10.00 0.02 0.02) = 0.032% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 2539 (3.61, 1.93, 27.60 ppm): 6 chemical-shift based assignments, quality = 0.0412, support = 4.95, residual support = 46.2: * O T HD2 PRO 112 - HG2 PRO 112 2.65 +/- 0.28 78.852% * 85.4673% (0.04 10.0 10.00 5.00 46.76) = 98.857% kept T HD2 PRO 104 - HG2 PRO 112 11.45 +/- 5.93 7.745% * 7.0464% (0.02 1.0 10.00 0.34 0.02) = 0.801% kept T HD2 PRO 112 - HG3 PRO 116 10.24 +/- 2.36 3.673% * 4.1128% (0.20 1.0 10.00 0.02 0.02) = 0.222% kept T HD2 PRO 104 - HG3 PRO 116 16.99 +/- 5.26 2.978% * 2.0198% (0.10 1.0 10.00 0.02 0.02) = 0.088% T HD2 PRO 31 - HG2 PRO 112 17.00 +/- 6.54 5.991% * 0.2329% (0.01 1.0 10.00 0.02 0.02) = 0.020% T HD2 PRO 31 - HG3 PRO 116 20.32 +/- 7.69 0.760% * 1.1209% (0.05 1.0 10.00 0.02 0.02) = 0.013% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 2542 (3.18, 1.66, 27.58 ppm): 6 chemical-shift based assignments, quality = 0.938, support = 5.37, residual support = 115.1: * O T HD3 ARG+ 84 - HG3 ARG+ 84 2.44 +/- 0.20 94.261% * 99.8332% (0.94 10.0 10.00 5.37 115.14) = 99.996% kept HB3 PHE 34 - HG3 ARG+ 84 8.71 +/- 1.95 4.586% * 0.0725% (0.68 1.0 1.00 0.02 0.02) = 0.004% HB3 PHE 34 - HG2 PRO 52 15.89 +/- 1.65 0.443% * 0.0198% (0.19 1.0 1.00 0.02 0.02) = 0.000% HD3 ARG+ 84 - HG12 ILE 101 20.08 +/- 3.46 0.267% * 0.0274% (0.26 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 34 - HG12 ILE 101 17.97 +/- 1.63 0.288% * 0.0199% (0.19 1.0 1.00 0.02 0.02) = 0.000% HD3 ARG+ 84 - HG2 PRO 52 21.45 +/- 1.89 0.156% * 0.0272% (0.26 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 2546 (2.58, 2.14, 27.70 ppm): 1 diagonal assignment: HG2 PRO 112 - HG2 PRO 112 (0.08) kept Peak 2547 (2.58, 2.08, 27.66 ppm): 1 diagonal assignment: * HG2 PRO 112 - HG2 PRO 112 (0.05) kept Peak 2551 (2.30, 2.02, 27.54 ppm): 14 chemical-shift based assignments, quality = 0.753, support = 4.8, residual support = 24.1: * O HB3 PRO 116 - HG2 PRO 116 2.86 +/- 0.23 31.846% * 83.9521% (0.92 10.0 1.00 4.81 22.41) = 78.493% kept O HB3 PRO 86 - HG3 PRO 86 2.40 +/- 0.22 51.394% * 14.2265% (0.16 10.0 1.00 4.76 30.28) = 21.466% kept HG2 PRO 112 - HG2 PRO 116 10.52 +/- 3.11 10.383% * 0.0774% (0.85 1.0 1.00 0.02 0.02) = 0.024% T HG2 GLU- 64 - HG2 PRO 116 17.88 +/- 7.84 0.501% * 0.8321% (0.91 1.0 10.00 0.02 0.02) = 0.012% HB3 PRO 112 - HG2 PRO 116 10.33 +/- 2.57 2.910% * 0.0184% (0.20 1.0 1.00 0.02 0.02) = 0.002% T HG2 PRO 112 - HG3 PRO 86 23.53 +/- 7.33 0.114% * 0.3496% (0.38 1.0 10.00 0.02 0.02) = 0.001% HB3 PRO 86 - HG2 PRO 116 23.93 +/-10.83 1.221% * 0.0315% (0.34 1.0 1.00 0.02 0.02) = 0.001% T HG2 GLU- 64 - HG3 PRO 86 26.67 +/- 3.35 0.063% * 0.3757% (0.41 1.0 10.00 0.02 0.02) = 0.001% HB3 PRO 116 - HG3 PRO 86 25.45 +/-11.63 0.511% * 0.0379% (0.41 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 44 - HG2 PRO 116 20.56 +/- 6.22 0.173% * 0.0475% (0.52 1.0 1.00 0.02 0.02) = 0.000% HB2 TYR 83 - HG3 PRO 86 11.72 +/- 0.74 0.470% * 0.0066% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB2 TYR 83 - HG2 PRO 116 23.93 +/- 8.36 0.183% * 0.0147% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HG3 PRO 86 21.51 +/- 2.14 0.103% * 0.0215% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 112 - HG3 PRO 86 24.00 +/- 7.67 0.129% * 0.0083% (0.09 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.48 A violated in 0 structures by 0.01 A, kept. Peak 2557 (2.04, 1.63, 27.60 ppm): 30 chemical-shift based assignments, quality = 0.772, support = 0.02, residual support = 0.0341: T HB3 LYS+ 110 - HG12 ILE 101 13.56 +/- 5.05 7.718% * 39.6051% (0.93 10.00 0.02 0.02) = 64.600% kept T HB3 LYS+ 110 - HG3 ARG+ 84 25.54 +/- 7.48 1.397% * 17.7052% (0.41 10.00 0.02 0.02) = 5.228% kept HB3 GLU- 64 - HG12 ILE 101 11.65 +/- 3.68 8.170% * 2.4507% (0.57 1.00 0.02 0.02) = 4.232% kept HG2 PRO 112 - HG12 ILE 101 11.75 +/- 4.91 7.373% * 2.6595% (0.62 1.00 0.02 0.02) = 4.144% kept HB3 GLU- 54 - HG12 ILE 101 13.02 +/- 3.27 4.783% * 2.9340% (0.69 1.00 0.02 0.02) = 2.966% kept HG3 GLU- 64 - HG12 ILE 101 13.35 +/- 3.29 4.335% * 3.0879% (0.72 1.00 0.02 0.02) = 2.829% kept HB3 GLU- 107 - HG12 ILE 101 10.59 +/- 3.73 9.553% * 1.3783% (0.32 1.00 0.02 0.02) = 2.783% kept HG3 PRO 86 - HG3 ARG+ 84 9.62 +/- 1.14 7.460% * 1.6199% (0.38 1.00 0.02 0.02) = 2.554% kept HB3 GLU- 75 - HG3 ARG+ 84 12.07 +/- 1.73 5.450% * 1.1241% (0.26 1.00 0.02 0.02) = 1.295% kept HG3 PRO 86 - HG12 ILE 101 19.31 +/- 3.30 1.475% * 3.6237% (0.85 1.00 0.02 0.02) = 1.130% kept HB3 GLU- 10 - HG12 ILE 101 18.86 +/- 5.48 1.875% * 2.4507% (0.57 1.00 0.02 0.02) = 0.971% kept HB3 GLU- 75 - HG12 ILE 101 17.74 +/- 2.31 1.721% * 2.5146% (0.59 1.00 0.02 0.02) = 0.915% kept HB2 GLU- 45 - HG12 ILE 101 17.69 +/- 1.24 1.250% * 3.2354% (0.76 1.00 0.02 0.02) = 0.854% kept HG3 PRO 112 - HG12 ILE 101 12.10 +/- 4.82 6.085% * 0.5468% (0.13 1.00 0.02 0.02) = 0.703% kept HB3 PRO 31 - HG12 ILE 101 17.20 +/- 1.87 1.482% * 2.1258% (0.50 1.00 0.02 0.02) = 0.666% kept HB2 GLU- 18 - HG3 ARG+ 84 9.01 +/- 1.99 10.367% * 0.2787% (0.07 1.00 0.02 2.34) = 0.611% kept HG2 PRO 116 - HG12 ILE 101 17.81 +/- 4.93 1.887% * 1.2471% (0.29 1.00 0.02 0.02) = 0.497% kept HG2 PRO 112 - HG3 ARG+ 84 23.96 +/- 6.48 1.668% * 1.1889% (0.28 1.00 0.02 0.02) = 0.419% kept HB3 PRO 31 - HG3 ARG+ 84 15.94 +/- 3.21 1.831% * 0.9503% (0.22 1.00 0.02 0.02) = 0.368% kept HB2 GLU- 45 - HG3 ARG+ 84 17.91 +/- 1.09 1.194% * 1.4464% (0.34 1.00 0.02 0.02) = 0.365% kept HB VAL 62 - HG12 ILE 101 14.49 +/- 2.76 2.572% * 0.6234% (0.15 1.00 0.02 0.02) = 0.339% kept HB3 GLU- 10 - HG3 ARG+ 84 18.65 +/- 3.34 1.318% * 1.0956% (0.26 1.00 0.02 0.02) = 0.305% kept HG2 PRO 116 - HG3 ARG+ 84 25.30 +/- 9.39 2.170% * 0.5575% (0.13 1.00 0.02 0.02) = 0.256% kept HB2 GLU- 18 - HG12 ILE 101 17.97 +/- 2.24 1.721% * 0.6234% (0.15 1.00 0.02 0.02) = 0.227% kept HG3 GLU- 64 - HG3 ARG+ 84 23.17 +/- 1.67 0.606% * 1.3804% (0.32 1.00 0.02 0.02) = 0.177% kept HB3 GLU- 64 - HG3 ARG+ 84 22.50 +/- 1.78 0.697% * 1.0956% (0.26 1.00 0.02 0.02) = 0.161% kept HB3 GLU- 107 - HG3 ARG+ 84 24.68 +/- 6.10 1.143% * 0.6161% (0.14 1.00 0.02 0.02) = 0.149% kept HB3 GLU- 54 - HG3 ARG+ 84 24.53 +/- 2.56 0.492% * 1.3116% (0.31 1.00 0.02 0.02) = 0.136% kept HG3 PRO 112 - HG3 ARG+ 84 24.44 +/- 6.22 1.384% * 0.2445% (0.06 1.00 0.02 0.02) = 0.071% HB VAL 62 - HG3 ARG+ 84 19.64 +/- 2.46 0.822% * 0.2787% (0.07 1.00 0.02 0.02) = 0.048% Distance limit 3.54 A violated in 15 structures by 2.46 A, eliminated. Peak unassigned. Peak 2568 (2.01, 2.01, 27.51 ppm): 1 diagonal assignment: * HG2 PRO 116 - HG2 PRO 116 (0.82) kept Peak 2569 (1.85, 1.46, 27.62 ppm): 24 chemical-shift based assignments, quality = 0.175, support = 3.73, residual support = 65.6: O T HD3 PRO 52 - HG3 PRO 52 2.36 +/- 0.18 31.519% * 35.3345% (0.20 10.0 10.00 4.57 138.80) = 42.018% kept O HB2 PRO 59 - HG2 PRO 59 2.44 +/- 0.23 29.643% * 28.1168% (0.16 10.0 1.00 2.46 12.52) = 31.445% kept O HD2 PRO 59 - HG2 PRO 59 2.67 +/- 0.27 23.255% * 29.8554% (0.17 10.0 1.00 3.91 12.52) = 26.194% kept HB3 LYS+ 60 - HG2 PRO 59 6.97 +/- 0.76 1.624% * 4.9574% (0.23 1.0 1.00 2.36 14.11) = 0.304% kept HG2 PRO 112 - HG3 PRO 52 13.41 +/- 6.36 1.267% * 0.3032% (0.17 1.0 1.00 0.20 0.02) = 0.014% HB2 LYS+ 66 - HG2 PRO 59 9.82 +/- 3.33 2.849% * 0.0411% (0.23 1.0 1.00 0.02 0.27) = 0.004% HB2 PRO 104 - HG3 PRO 52 16.52 +/- 4.63 0.541% * 0.1648% (0.91 1.0 1.00 0.02 0.02) = 0.003% T HD3 PRO 52 - HG2 PRO 59 10.29 +/- 1.78 0.876% * 0.0860% (0.05 1.0 10.00 0.02 0.02) = 0.003% HD2 PRO 59 - HG3 PRO 52 9.94 +/- 1.35 0.561% * 0.1226% (0.68 1.0 1.00 0.02 0.02) = 0.003% HD3 LYS+ 117 - HG3 PRO 52 18.51 +/- 7.60 1.497% * 0.0398% (0.22 1.0 1.00 0.02 0.02) = 0.002% HB2 PRO 104 - HG2 PRO 59 13.83 +/- 5.31 1.128% * 0.0401% (0.22 1.0 1.00 0.02 0.02) = 0.002% HB2 PRO 59 - HG3 PRO 52 12.53 +/- 1.48 0.321% * 0.1155% (0.64 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 66 - HG3 PRO 52 16.54 +/- 2.72 0.199% * 0.1689% (0.93 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 60 - HG3 PRO 52 15.20 +/- 1.35 0.130% * 0.1723% (0.95 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 108 - HG2 PRO 59 16.06 +/- 5.75 2.510% * 0.0086% (0.05 1.0 1.00 0.02 0.02) = 0.001% HB VAL 94 - HG3 PRO 52 14.74 +/- 2.47 0.161% * 0.1297% (0.72 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 108 - HG3 PRO 52 15.00 +/- 5.28 0.462% * 0.0353% (0.20 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 72 - HG3 PRO 52 22.33 +/- 2.62 0.047% * 0.1689% (0.93 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HG2 PRO 59 13.10 +/- 6.76 0.762% * 0.0074% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 72 - HG2 PRO 59 18.50 +/- 2.97 0.111% * 0.0411% (0.23 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 117 - HG2 PRO 59 18.11 +/- 7.02 0.382% * 0.0097% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB3 ARG+ 84 - HG3 PRO 52 19.63 +/- 1.71 0.057% * 0.0398% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB VAL 94 - HG2 PRO 59 20.49 +/- 2.49 0.058% * 0.0316% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB3 ARG+ 84 - HG2 PRO 59 22.54 +/- 2.23 0.039% * 0.0097% (0.05 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 2570 (1.73, 2.03, 27.51 ppm): 12 chemical-shift based assignments, quality = 0.408, support = 1.84, residual support = 8.89: HB2 LYS+ 117 - HG2 PRO 116 3.57 +/- 0.20 62.742% * 90.7084% (0.41 1.84 8.93) = 99.520% kept HB2 LEU 17 - HG3 PRO 86 12.48 +/- 3.67 11.051% * 0.5205% (0.22 0.02 0.02) = 0.101% kept HB2 LYS+ 117 - HG3 PRO 86 24.39 +/-12.06 4.983% * 0.9255% (0.39 0.02 0.02) = 0.081% HB ILE 48 - HG2 PRO 116 17.65 +/- 7.73 3.376% * 1.2982% (0.54 0.02 0.02) = 0.077% HB2 GLN 16 - HG2 PRO 116 18.66 +/- 7.28 3.647% * 1.0488% (0.44 0.02 0.02) = 0.067% HB2 GLN 16 - HG3 PRO 86 13.07 +/- 3.44 2.929% * 0.9871% (0.41 0.02 0.02) = 0.051% HD3 PRO 59 - HG2 PRO 116 15.46 +/- 7.78 6.665% * 0.3610% (0.15 0.02 0.02) = 0.042% HB3 LEU 23 - HG2 PRO 116 18.02 +/- 6.09 1.202% * 1.0488% (0.44 0.02 0.02) = 0.022% HB2 LEU 17 - HG2 PRO 116 19.00 +/- 7.43 2.205% * 0.5530% (0.23 0.02 0.02) = 0.021% HB3 LEU 23 - HG3 PRO 86 18.32 +/- 2.52 0.564% * 0.9871% (0.41 0.02 0.02) = 0.010% HB ILE 48 - HG3 PRO 86 22.06 +/- 3.06 0.398% * 1.2218% (0.51 0.02 0.02) = 0.008% HD3 PRO 59 - HG3 PRO 86 23.70 +/- 2.14 0.239% * 0.3397% (0.14 0.02 0.02) = 0.001% Distance limit 2.85 A violated in 0 structures by 0.69 A, kept. Peak 2571 (1.67, 1.46, 27.63 ppm): 20 chemical-shift based assignments, quality = 0.353, support = 5.24, residual support = 138.7: O T HG2 PRO 52 - HG3 PRO 52 1.75 +/- 0.00 73.141% * 92.6231% (0.35 10.0 10.00 5.24 138.80) = 99.954% kept HD3 LYS+ 55 - HG3 PRO 52 6.40 +/- 1.79 7.501% * 0.1596% (0.61 1.0 1.00 0.02 6.52) = 0.018% HB3 LYS+ 66 - HG2 PRO 59 9.57 +/- 3.23 7.919% * 0.0599% (0.23 1.0 1.00 0.02 0.27) = 0.007% T HB3 MET 126 - HG3 PRO 52 25.36 +/-10.39 0.172% * 2.4679% (0.94 1.0 10.00 0.02 0.02) = 0.006% HB ILE 100 - HG2 PRO 59 8.48 +/- 3.43 6.490% * 0.0613% (0.23 1.0 1.00 0.02 0.43) = 0.006% T HG2 PRO 52 - HG2 PRO 59 10.69 +/- 1.77 0.488% * 0.2434% (0.09 1.0 10.00 0.02 0.02) = 0.002% HD3 LYS+ 55 - HG2 PRO 59 9.54 +/- 2.68 2.350% * 0.0420% (0.16 1.0 1.00 0.02 0.69) = 0.001% T HG3 ARG+ 84 - HG3 PRO 52 20.23 +/- 1.43 0.051% * 1.8860% (0.72 1.0 10.00 0.02 0.02) = 0.001% HB ILE 100 - HG3 PRO 52 13.51 +/- 2.79 0.264% * 0.2335% (0.89 1.0 1.00 0.02 0.02) = 0.001% T HB3 MET 126 - HG2 PRO 59 27.55 +/- 8.72 0.087% * 0.6485% (0.25 1.0 10.00 0.02 0.02) = 0.001% HB3 LYS+ 66 - HG3 PRO 52 16.44 +/- 2.69 0.193% * 0.2278% (0.87 1.0 1.00 0.02 0.02) = 0.001% HB3 MET 97 - HG3 PRO 52 13.95 +/- 1.68 0.170% * 0.2446% (0.93 1.0 1.00 0.02 0.02) = 0.001% HG13 ILE 19 - HG3 PRO 52 12.93 +/- 1.29 0.203% * 0.1298% (0.49 1.0 1.00 0.02 0.02) = 0.000% T HG3 ARG+ 84 - HG2 PRO 59 22.21 +/- 2.42 0.042% * 0.4956% (0.19 1.0 10.00 0.02 0.02) = 0.000% HG2 ARG+ 22 - HG3 PRO 52 12.10 +/- 2.19 0.299% * 0.0615% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 97 - HG2 PRO 59 15.18 +/- 2.32 0.144% * 0.0643% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 81 - HG3 PRO 52 23.51 +/- 1.29 0.031% * 0.2382% (0.91 1.0 1.00 0.02 0.02) = 0.000% HG2 ARG+ 22 - HG2 PRO 59 13.55 +/- 2.92 0.303% * 0.0162% (0.06 1.0 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HG2 PRO 59 15.62 +/- 1.88 0.119% * 0.0341% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 81 - HG2 PRO 59 24.11 +/- 2.47 0.032% * 0.0626% (0.24 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.71 A violated in 0 structures by 0.00 A, kept. Peak 2572 (1.63, 1.28, 27.62 ppm): 10 chemical-shift based assignments, quality = 0.998, support = 4.0, residual support = 175.9: * O HG12 ILE 101 - HG13 ILE 101 1.75 +/- 0.00 75.452% * 99.3552% (1.00 10.0 4.00 175.97) = 99.976% kept HG LEU 23 - HG13 ILE 101 6.44 +/- 1.75 9.715% * 0.0985% (0.99 1.0 0.02 0.13) = 0.013% HG2 ARG+ 22 - HG13 ILE 101 5.45 +/- 1.61 11.804% * 0.0484% (0.49 1.0 0.02 11.27) = 0.008% HB VAL 122 - HG13 ILE 101 20.37 +/- 6.54 1.108% * 0.0991% (1.00 1.0 0.02 0.02) = 0.001% HB ILE 68 - HG13 ILE 101 9.16 +/- 1.89 0.874% * 0.0991% (1.00 1.0 0.02 0.02) = 0.001% HG2 LYS+ 110 - HG13 ILE 101 14.68 +/- 4.05 0.435% * 0.0523% (0.53 1.0 0.02 0.02) = 0.000% HG LEU 43 - HG13 ILE 101 14.39 +/- 1.46 0.150% * 0.0991% (1.00 1.0 0.02 0.02) = 0.000% HB3 PRO 52 - HG13 ILE 101 12.53 +/- 2.00 0.272% * 0.0373% (0.37 1.0 0.02 0.02) = 0.000% HG3 LYS+ 78 - HG13 ILE 101 20.28 +/- 2.16 0.055% * 0.0862% (0.87 1.0 0.02 0.02) = 0.000% HD3 LYS+ 32 - HG13 ILE 101 16.66 +/- 2.59 0.135% * 0.0248% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 2573 (1.61, 0.91, 27.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2574 (1.50, 2.03, 27.52 ppm): 10 chemical-shift based assignments, quality = 0.534, support = 0.02, residual support = 0.02: HD3 LYS+ 108 - HG2 PRO 116 16.81 +/- 4.16 15.974% * 13.9386% (0.69 0.02 0.02) = 24.377% kept HD3 LYS+ 108 - HG3 PRO 86 23.17 +/- 8.28 10.357% * 13.1636% (0.65 0.02 0.02) = 14.926% kept QB ALA 70 - HG3 PRO 86 14.55 +/- 2.85 21.779% * 5.4117% (0.27 0.02 0.02) = 12.904% kept HB2 LYS+ 72 - HG3 PRO 86 21.11 +/- 2.70 6.675% * 12.9029% (0.63 0.02 0.02) = 9.429% kept HG3 LYS+ 72 - HG3 PRO 86 21.54 +/- 2.93 6.004% * 12.1515% (0.60 0.02 0.02) = 7.987% kept HB3 LYS+ 44 - HG2 PRO 116 20.31 +/- 5.69 12.638% * 5.2313% (0.26 0.02 0.02) = 7.238% kept HG3 LYS+ 72 - HG2 PRO 116 26.64 +/- 6.19 4.558% * 12.8670% (0.63 0.02 0.02) = 6.421% kept HB2 LYS+ 72 - HG2 PRO 116 26.30 +/- 5.82 4.190% * 13.6626% (0.67 0.02 0.02) = 6.268% kept QB ALA 70 - HG2 PRO 116 22.01 +/- 5.68 9.352% * 5.7303% (0.28 0.02 0.02) = 5.867% kept HB3 LYS+ 44 - HG3 PRO 86 21.42 +/- 2.36 8.474% * 4.9404% (0.24 0.02 0.02) = 4.583% kept Distance limit 3.20 A violated in 20 structures by 8.40 A, eliminated. Peak unassigned. Peak 2575 (1.46, 1.68, 27.63 ppm): 18 chemical-shift based assignments, quality = 0.755, support = 5.24, residual support = 138.8: O T HG3 PRO 52 - HG2 PRO 52 1.75 +/- 0.00 94.870% * 95.2426% (0.76 10.0 10.00 5.24 138.80) = 99.988% kept T HG2 PRO 59 - HG2 PRO 52 10.69 +/- 1.77 0.629% * 0.8851% (0.70 1.0 10.00 0.02 0.02) = 0.006% T HG3 LYS+ 60 - HG2 PRO 52 13.56 +/- 1.52 0.233% * 0.8851% (0.70 1.0 10.00 0.02 0.02) = 0.002% T HG3 LYS+ 113 - HG2 PRO 52 15.65 +/- 6.79 0.433% * 0.1523% (0.12 1.0 10.00 0.02 0.02) = 0.001% T HG3 PRO 52 - HG3 ARG+ 84 20.23 +/- 1.43 0.066% * 0.7621% (0.60 1.0 10.00 0.02 0.02) = 0.001% HG13 ILE 48 - HG2 PRO 52 10.78 +/- 1.28 0.467% * 0.0978% (0.78 1.0 1.00 0.02 0.02) = 0.001% T HG2 PRO 59 - HG3 ARG+ 84 22.21 +/- 2.42 0.055% * 0.7082% (0.56 1.0 10.00 0.02 0.02) = 0.000% HG LEU 90 - HG3 ARG+ 84 13.21 +/- 4.61 1.332% * 0.0244% (0.19 1.0 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 60 - HG3 ARG+ 84 24.06 +/- 1.64 0.039% * 0.7082% (0.56 1.0 10.00 0.02 0.02) = 0.000% HB3 LEU 67 - HG3 ARG+ 84 11.79 +/- 1.31 0.347% * 0.0729% (0.58 1.0 1.00 0.02 0.02) = 0.000% QB ALA 70 - HG3 ARG+ 84 10.15 +/- 2.55 0.767% * 0.0296% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HG2 PRO 52 15.82 +/- 1.23 0.137% * 0.0911% (0.72 1.0 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 113 - HG3 ARG+ 84 26.12 +/- 8.04 0.076% * 0.1218% (0.10 1.0 10.00 0.02 0.02) = 0.000% HG13 ILE 48 - HG3 ARG+ 84 18.69 +/- 1.69 0.084% * 0.0783% (0.62 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 44 - HG2 PRO 52 15.45 +/- 1.30 0.150% * 0.0406% (0.32 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 44 - HG3 ARG+ 84 15.98 +/- 1.15 0.134% * 0.0325% (0.26 1.0 1.00 0.02 0.02) = 0.000% HG LEU 90 - HG2 PRO 52 19.85 +/- 3.95 0.103% * 0.0305% (0.24 1.0 1.00 0.02 0.02) = 0.000% QB ALA 70 - HG2 PRO 52 19.13 +/- 1.28 0.077% * 0.0370% (0.29 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 2578 (1.17, 1.45, 27.52 ppm): 15 chemical-shift based assignments, quality = 0.47, support = 2.26, residual support = 12.5: O T HG3 PRO 59 - HG2 PRO 59 1.75 +/- 0.00 91.693% * 97.7070% (0.47 10.0 10.00 2.26 12.52) = 99.989% kept T HG3 PRO 59 - HG3 PRO 52 11.55 +/- 1.61 0.475% * 1.1309% (0.54 1.0 10.00 0.02 0.02) = 0.006% QG2 THR 106 - HG2 PRO 59 13.17 +/- 4.26 1.452% * 0.0997% (0.48 1.0 1.00 0.02 0.02) = 0.002% QG2 THR 106 - HG3 PRO 52 13.96 +/- 4.10 0.874% * 0.1154% (0.55 1.0 1.00 0.02 0.02) = 0.001% QB ALA 33 - HG LEU 90 7.88 +/- 3.53 3.525% * 0.0154% (0.07 1.0 1.00 0.02 0.02) = 0.001% HB2 LEU 43 - HG2 PRO 59 12.59 +/- 2.14 0.348% * 0.1031% (0.50 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 74 - HG2 PRO 59 14.06 +/- 2.95 0.465% * 0.0750% (0.36 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 43 - HG3 PRO 52 13.79 +/- 0.79 0.196% * 0.1193% (0.57 1.0 1.00 0.02 0.02) = 0.000% QB ALA 33 - HG3 PRO 52 13.25 +/- 2.09 0.303% * 0.0491% (0.24 1.0 1.00 0.02 0.02) = 0.000% T HG3 PRO 59 - HG LEU 90 25.79 +/- 3.72 0.037% * 0.3550% (0.17 1.0 10.00 0.02 0.02) = 0.000% QG2 THR 106 - HG LEU 90 21.89 +/- 6.63 0.230% * 0.0362% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 74 - HG3 PRO 52 18.15 +/- 1.52 0.090% * 0.0868% (0.42 1.0 1.00 0.02 0.02) = 0.000% QB ALA 33 - HG2 PRO 59 18.23 +/- 2.89 0.132% * 0.0425% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 43 - HG LEU 90 17.71 +/- 3.16 0.117% * 0.0374% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 74 - HG LEU 90 21.67 +/- 3.51 0.064% * 0.0272% (0.13 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 2579 (0.92, 2.03, 27.57 ppm): 56 chemical-shift based assignments, quality = 0.32, support = 3.02, residual support = 20.5: QG2 VAL 87 - HG3 PRO 86 4.09 +/- 0.78 14.706% * 33.7809% (0.20 4.13 32.91) = 50.991% kept HG3 LYS+ 117 - HG2 PRO 116 5.10 +/- 0.91 9.495% * 42.9380% (0.49 2.11 8.93) = 41.847% kept QD1 LEU 17 - HG3 PRO 86 9.24 +/- 2.50 4.597% * 6.4618% (0.40 0.39 0.02) = 3.049% kept HG3 LYS+ 110 - HG2 PRO 112 8.42 +/- 2.03 3.162% * 3.1764% (0.09 0.82 0.26) = 1.031% kept QG1 VAL 105 - HG2 PRO 112 8.50 +/- 4.62 7.753% * 0.9478% (0.06 0.37 0.02) = 0.754% kept QG2 VAL 105 - HG3 PRO 112 8.59 +/- 4.77 8.467% * 0.7670% (0.08 0.24 0.02) = 0.667% kept QG2 VAL 105 - HG2 PRO 112 8.80 +/- 4.31 3.663% * 1.2043% (0.07 0.42 0.02) = 0.453% kept QG1 VAL 105 - HG3 PRO 112 8.33 +/- 4.94 7.263% * 0.5345% (0.07 0.19 0.02) = 0.398% kept QG2 ILE 29 - HG2 PRO 112 12.42 +/- 4.97 2.916% * 0.5644% (0.02 0.72 0.16) = 0.169% kept QG2 VAL 105 - HG2 PRO 116 14.02 +/- 4.16 1.281% * 0.5221% (0.63 0.02 0.02) = 0.069% QG1 VAL 105 - HG2 PRO 116 13.99 +/- 4.24 1.396% * 0.4652% (0.56 0.02 0.02) = 0.067% QG2 VAL 80 - HG3 PRO 86 10.39 +/- 1.35 0.996% * 0.4795% (0.58 0.02 0.02) = 0.049% QG1 VAL 105 - HG3 PRO 86 21.12 +/- 6.00 1.198% * 0.3102% (0.37 0.02 0.02) = 0.038% QD1 LEU 17 - HG3 PRO 112 14.51 +/- 5.59 6.041% * 0.0613% (0.07 0.02 0.02) = 0.038% HG3 LYS+ 117 - HG3 PRO 86 24.30 +/-12.30 1.303% * 0.2715% (0.33 0.02 0.02) = 0.036% HG3 LYS+ 110 - HG2 PRO 116 14.16 +/- 3.41 0.478% * 0.7048% (0.85 0.02 0.02) = 0.035% QD1 LEU 17 - HG2 PRO 116 16.21 +/- 5.84 0.541% * 0.4939% (0.59 0.02 0.02) = 0.027% QD1 LEU 17 - HG2 PRO 112 13.98 +/- 5.61 4.555% * 0.0544% (0.07 0.02 0.02) = 0.025% QG1 VAL 47 - HG2 PRO 116 14.63 +/- 5.28 0.809% * 0.2956% (0.36 0.02 0.02) = 0.025% QG2 VAL 80 - HG2 PRO 116 20.45 +/- 7.29 0.322% * 0.7190% (0.86 0.02 0.02) = 0.024% QG2 VAL 105 - HG3 PRO 86 21.27 +/- 5.88 0.569% * 0.3482% (0.42 0.02 0.02) = 0.020% QG2 VAL 87 - HG2 PRO 116 20.21 +/- 8.15 0.760% * 0.2453% (0.29 0.02 0.02) = 0.019% HG3 LYS+ 110 - HG3 PRO 112 8.71 +/- 1.71 2.025% * 0.0874% (0.11 0.02 0.26) = 0.018% QG2 VAL 62 - HG2 PRO 116 16.26 +/- 6.05 0.739% * 0.2219% (0.27 0.02 0.02) = 0.017% QG2 ILE 29 - HG2 PRO 116 15.02 +/- 5.76 0.990% * 0.1423% (0.17 0.02 0.02) = 0.014% QD1 LEU 67 - HG2 PRO 116 16.90 +/- 5.17 0.306% * 0.3500% (0.42 0.02 0.02) = 0.011% QG2 ILE 29 - HG3 PRO 86 11.68 +/- 2.70 0.954% * 0.0949% (0.11 0.02 0.02) = 0.009% QD1 LEU 67 - HG3 PRO 86 14.62 +/- 1.73 0.372% * 0.2334% (0.28 0.02 0.02) = 0.009% HG12 ILE 68 - HG2 PRO 116 21.64 +/- 5.26 0.105% * 0.6802% (0.82 0.02 0.02) = 0.007% HG3 LYS+ 117 - HG3 PRO 112 14.44 +/- 3.60 1.395% * 0.0505% (0.06 0.02 0.02) = 0.007% QG1 VAL 47 - HG3 PRO 86 14.76 +/- 1.96 0.346% * 0.1971% (0.24 0.02 0.02) = 0.007% HG3 LYS+ 110 - HG3 PRO 86 24.95 +/- 8.32 0.136% * 0.4700% (0.56 0.02 0.02) = 0.007% QG2 VAL 62 - HG2 PRO 112 15.25 +/- 3.92 0.467% * 0.1278% (0.03 0.10 0.02) = 0.006% HG3 LYS+ 117 - HG2 PRO 112 14.07 +/- 3.59 1.271% * 0.0448% (0.05 0.02 0.02) = 0.006% QG2 VAL 40 - HG3 PRO 86 14.39 +/- 1.10 0.342% * 0.1636% (0.20 0.02 0.02) = 0.006% HG12 ILE 68 - HG3 PRO 86 19.73 +/- 2.14 0.117% * 0.4536% (0.55 0.02 0.02) = 0.005% QG2 VAL 40 - HG2 PRO 116 19.99 +/- 5.46 0.170% * 0.2453% (0.29 0.02 0.02) = 0.004% QG1 VAL 47 - HG2 PRO 112 11.89 +/- 4.13 1.276% * 0.0326% (0.04 0.02 0.02) = 0.004% QG1 VAL 47 - HG3 PRO 112 12.48 +/- 4.03 1.065% * 0.0367% (0.04 0.02 0.02) = 0.004% QG2 ILE 29 - HG3 PRO 112 13.00 +/- 4.83 1.666% * 0.0176% (0.02 0.02 0.16) = 0.003% HG12 ILE 68 - HG3 PRO 112 17.79 +/- 5.36 0.310% * 0.0844% (0.10 0.02 0.02) = 0.003% HG12 ILE 68 - HG2 PRO 112 17.42 +/- 5.52 0.322% * 0.0749% (0.09 0.02 0.02) = 0.002% QG2 VAL 62 - HG3 PRO 86 20.17 +/- 3.02 0.153% * 0.1480% (0.18 0.02 0.02) = 0.002% QG2 VAL 80 - HG2 PRO 112 19.69 +/- 5.51 0.264% * 0.0792% (0.10 0.02 0.02) = 0.002% QG2 VAL 73 - HG2 PRO 116 21.03 +/- 4.46 0.124% * 0.1601% (0.19 0.02 0.02) = 0.002% QG2 VAL 80 - HG3 PRO 112 20.16 +/- 5.37 0.203% * 0.0892% (0.11 0.02 0.02) = 0.002% QD1 LEU 67 - HG2 PRO 112 14.32 +/- 3.95 0.423% * 0.0385% (0.05 0.02 0.02) = 0.002% QD1 LEU 67 - HG3 PRO 112 14.80 +/- 3.71 0.358% * 0.0434% (0.05 0.02 0.02) = 0.002% QG2 VAL 73 - HG3 PRO 86 19.16 +/- 1.70 0.138% * 0.1068% (0.13 0.02 0.02) = 0.002% QG2 VAL 62 - HG3 PRO 112 15.85 +/- 3.85 0.426% * 0.0275% (0.03 0.02 0.02) = 0.001% QG2 VAL 87 - HG2 PRO 112 19.42 +/- 5.81 0.283% * 0.0270% (0.03 0.02 0.02) = 0.001% QG2 VAL 87 - HG3 PRO 112 19.75 +/- 5.78 0.223% * 0.0304% (0.04 0.02 0.02) = 0.001% QG2 VAL 40 - HG3 PRO 112 18.68 +/- 3.85 0.154% * 0.0304% (0.04 0.02 0.02) = 0.000% QG2 VAL 40 - HG2 PRO 112 18.25 +/- 4.09 0.173% * 0.0270% (0.03 0.02 0.02) = 0.000% QG2 VAL 73 - HG3 PRO 112 18.36 +/- 4.45 0.217% * 0.0199% (0.02 0.02 0.02) = 0.000% QG2 VAL 73 - HG2 PRO 112 18.10 +/- 4.53 0.217% * 0.0176% (0.02 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.02 A, kept. Peak 2581 (0.82, 1.45, 27.71 ppm): 9 chemical-shift based assignments, quality = 0.408, support = 3.17, residual support = 19.2: QD1 ILE 29 - HG3 PRO 52 3.69 +/- 0.71 44.663% * 57.5694% (0.40 1.00 3.53 22.18) = 86.392% kept QG1 VAL 13 - HG3 PRO 52 11.17 +/- 5.24 17.006% * 15.1959% (0.40 1.00 0.93 0.22) = 8.683% kept QD2 LEU 17 - HG3 PRO 52 7.58 +/- 1.96 5.798% * 19.7390% (0.59 1.00 0.83 0.02) = 3.846% kept QG2 VAL 13 - HG3 PRO 52 10.40 +/- 4.67 14.472% * 1.3678% (0.13 1.00 0.26 0.22) = 0.665% kept T QD2 LEU 67 - HG3 PRO 52 11.78 +/- 1.05 1.411% * 3.7996% (0.47 10.00 0.02 0.02) = 0.180% kept QD1 ILE 100 - HG3 PRO 52 11.04 +/- 2.44 2.940% * 1.2124% (0.16 1.00 0.18 0.02) = 0.120% kept HG2 LYS+ 117 - HG3 PRO 52 18.48 +/- 8.40 11.637% * 0.2127% (0.26 1.00 0.02 0.02) = 0.083% QG1 VAL 94 - HG3 PRO 52 11.41 +/- 1.91 1.454% * 0.4380% (0.54 1.00 0.02 0.02) = 0.021% QD2 LEU 90 - HG3 PRO 52 16.23 +/- 3.16 0.618% * 0.4651% (0.58 1.00 0.02 0.02) = 0.010% Distance limit 2.97 A violated in 2 structures by 0.39 A, kept. Peak 2582 (0.84, 1.16, 27.48 ppm): 9 chemical-shift based assignments, quality = 0.454, support = 0.02, residual support = 0.0937: QD1 ILE 29 - HG3 PRO 59 8.80 +/- 1.66 25.348% * 15.7604% (0.54 0.02 0.02) = 39.500% kept QG2 ILE 100 - HG3 PRO 59 7.40 +/- 2.77 38.912% * 4.7049% (0.16 0.02 0.43) = 18.102% kept HG2 LYS+ 117 - HG3 PRO 59 18.57 +/- 7.00 9.457% * 18.4950% (0.63 0.02 0.02) = 17.294% kept QD2 LEU 17 - HG3 PRO 59 11.49 +/- 1.82 11.583% * 6.4362% (0.22 0.02 0.02) = 7.372% kept QG2 VAL 13 - HG3 PRO 59 18.05 +/- 4.26 3.701% * 18.2095% (0.62 0.02 0.02) = 6.664% kept QG1 VAL 13 - HG3 PRO 59 18.99 +/- 4.32 3.218% * 15.7604% (0.54 0.02 0.02) = 5.015% kept QG1 VAL 94 - HG3 PRO 59 16.25 +/- 1.44 3.931% * 10.6825% (0.37 0.02 0.02) = 4.152% kept QD1 LEU 90 - HG3 PRO 59 21.77 +/- 3.50 2.051% * 5.2462% (0.18 0.02 0.02) = 1.064% kept QD2 LEU 90 - HG3 PRO 59 21.87 +/- 2.98 1.799% * 4.7049% (0.16 0.02 0.02) = 0.837% kept Distance limit 3.34 A violated in 17 structures by 2.86 A, eliminated. Peak unassigned. Peak 2583 (0.73, 1.27, 27.62 ppm): 10 chemical-shift based assignments, quality = 0.56, support = 6.06, residual support = 175.1: * O QG2 ILE 101 - HG13 ILE 101 2.62 +/- 0.42 69.739% * 93.9089% (0.56 10.0 6.09 175.97) = 99.508% kept QG2 VAL 65 - HG13 ILE 101 7.66 +/- 2.72 5.740% * 5.2567% (0.83 1.0 0.75 4.44) = 0.458% kept QD1 ILE 68 - HG13 ILE 101 7.04 +/- 1.39 7.955% * 0.1465% (0.87 1.0 0.02 0.02) = 0.018% QG1 VAL 65 - HG13 ILE 101 8.99 +/- 2.76 9.124% * 0.0338% (0.20 1.0 0.02 4.44) = 0.005% QG2 THR 96 - HG13 ILE 101 10.02 +/- 1.98 2.646% * 0.0570% (0.34 1.0 0.02 0.02) = 0.002% HG3 LYS+ 66 - HG13 ILE 101 11.98 +/- 1.92 1.332% * 0.1043% (0.62 1.0 0.02 7.91) = 0.002% QG1 VAL 40 - HG13 ILE 101 13.29 +/- 1.41 0.852% * 0.1488% (0.89 1.0 0.02 0.02) = 0.002% HG LEU 74 - HG13 ILE 101 13.13 +/- 1.66 0.933% * 0.1317% (0.78 1.0 0.02 0.02) = 0.002% QG2 ILE 48 - HG13 ILE 101 12.38 +/- 1.81 0.926% * 0.1079% (0.64 1.0 0.02 0.02) = 0.002% HG3 LYS+ 44 - HG13 ILE 101 14.16 +/- 1.90 0.754% * 0.1043% (0.62 1.0 0.02 0.02) = 0.001% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 2584 (0.72, 0.71, 27.66 ppm): 1 diagonal assignment: * HG LEU 74 - HG LEU 74 (0.94) kept Peak 2585 (0.56, 1.28, 27.59 ppm): 3 chemical-shift based assignments, quality = 0.983, support = 5.39, residual support = 176.0: * O T QD1 ILE 101 - HG13 ILE 101 2.15 +/- 0.01 85.962% * 99.9596% (0.98 10.0 10.00 5.39 175.97) = 99.997% kept QD1 LEU 23 - HG13 ILE 101 4.67 +/- 0.83 11.398% * 0.0155% (0.15 1.0 1.00 0.02 0.13) = 0.002% QG2 VAL 122 - HG13 ILE 101 16.97 +/- 5.61 2.640% * 0.0250% (0.25 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 2586 (0.46, 0.72, 27.61 ppm): 2 chemical-shift based assignments, quality = 0.99, support = 5.23, residual support = 187.5: * O QD2 LEU 74 - HG LEU 74 2.11 +/- 0.02 82.547% * 99.9429% (0.99 10.0 5.23 187.54) = 99.988% kept QD2 LEU 43 - HG LEU 74 4.56 +/- 1.33 17.453% * 0.0571% (0.57 1.0 0.02 0.02) = 0.012% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 2587 (-0.03, 0.71, 27.67 ppm): 1 chemical-shift based assignment, quality = 0.771, support = 5.62, residual support = 187.5: * O T QD1 LEU 74 - HG LEU 74 2.11 +/- 0.02 100.000% *100.0000% (0.77 10.0 10.00 5.62 187.54) = 100.000% kept Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 2588 (8.45, 1.78, 27.37 ppm): 12 chemical-shift based assignments, quality = 0.642, support = 5.13, residual support = 52.9: * HN ARG+ 53 - HG3 ARG+ 53 2.99 +/- 0.70 82.659% * 97.3238% (0.64 5.14 52.89) = 99.954% kept HN CYS 123 - HG3 ARG+ 53 19.16 +/- 9.49 4.640% * 0.3554% (0.60 0.02 0.02) = 0.020% HN LYS+ 117 - HG3 ARG+ 53 17.80 +/- 8.32 3.726% * 0.1160% (0.20 0.02 0.02) = 0.005% HN LEU 74 - HG2 ARG+ 84 14.01 +/- 0.73 1.059% * 0.3614% (0.61 0.02 0.13) = 0.005% HN GLY 92 - HG2 ARG+ 84 11.52 +/- 2.15 2.928% * 0.1041% (0.18 0.02 0.02) = 0.004% HN GLU- 107 - HG3 ARG+ 53 16.75 +/- 4.88 0.973% * 0.2852% (0.48 0.02 0.02) = 0.003% HN CYS 123 - HG2 ARG+ 84 28.48 +/-12.38 0.903% * 0.2271% (0.39 0.02 0.02) = 0.003% HN LYS+ 117 - HG2 ARG+ 84 26.32 +/-10.36 2.061% * 0.0741% (0.13 0.02 0.02) = 0.002% HN LEU 74 - HG3 ARG+ 53 22.50 +/- 1.98 0.250% * 0.5655% (0.96 0.02 0.02) = 0.002% HN GLU- 107 - HG2 ARG+ 84 25.46 +/- 5.92 0.314% * 0.1823% (0.31 0.02 0.02) = 0.001% HN ARG+ 53 - HG2 ARG+ 84 24.00 +/- 1.60 0.225% * 0.2422% (0.41 0.02 0.02) = 0.001% HN GLY 92 - HG3 ARG+ 53 23.98 +/- 3.14 0.263% * 0.1629% (0.28 0.02 0.02) = 0.001% Distance limit 3.62 A violated in 0 structures by 0.03 A, kept. Peak 2589 (4.30, 1.63, 27.21 ppm): 12 chemical-shift based assignments, quality = 0.022, support = 4.39, residual support = 112.3: O HA ARG+ 84 - HG3 ARG+ 84 3.11 +/- 0.38 64.322% * 79.6797% (0.02 10.0 4.48 115.14) = 97.421% kept HA SER 85 - HG3 ARG+ 84 6.29 +/- 0.36 9.820% * 6.1559% (0.02 1.0 1.55 9.52) = 1.149% kept HA ASP- 36 - HG3 ARG+ 84 9.02 +/- 2.38 5.768% * 7.7060% (0.08 1.0 0.49 0.02) = 0.845% kept HA ALA 93 - HG3 ARG+ 84 9.69 +/- 2.78 5.783% * 4.9582% (0.05 1.0 0.55 0.25) = 0.545% kept HA VAL 122 - HG3 ARG+ 84 27.44 +/-11.78 3.693% * 0.1433% (0.04 1.0 0.02 0.02) = 0.010% HA VAL 94 - HG3 ARG+ 84 7.85 +/- 1.39 5.633% * 0.0888% (0.02 1.0 0.02 1.23) = 0.010% HA CYS 121 - HG3 ARG+ 84 28.03 +/-11.96 1.358% * 0.2772% (0.07 1.0 0.02 0.02) = 0.007% HA LEU 90 - HG3 ARG+ 84 12.81 +/- 2.98 1.962% * 0.1681% (0.04 1.0 0.02 0.02) = 0.006% HB3 CYS 121 - HG3 ARG+ 84 27.69 +/-11.84 0.701% * 0.2320% (0.06 1.0 0.02 0.02) = 0.003% HA ILE 29 - HG3 ARG+ 84 16.23 +/- 1.17 0.516% * 0.2442% (0.07 1.0 0.02 0.02) = 0.002% HA THR 106 - HG3 ARG+ 84 25.34 +/- 5.73 0.233% * 0.2669% (0.07 1.0 0.02 0.02) = 0.001% HA PRO 52 - HG3 ARG+ 84 21.64 +/- 1.26 0.211% * 0.0797% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 2590 (4.13, 1.78, 27.34 ppm): 14 chemical-shift based assignments, quality = 0.915, support = 4.08, residual support = 52.9: * O HA ARG+ 53 - HG3 ARG+ 53 3.43 +/- 0.26 80.173% * 99.2033% (0.92 10.0 4.08 52.89) = 99.983% kept HA LYS+ 110 - HG3 ARG+ 53 16.53 +/- 5.78 6.542% * 0.1039% (0.96 1.0 0.02 0.02) = 0.009% HB2 SER 88 - HG2 ARG+ 84 12.82 +/- 2.72 3.977% * 0.0481% (0.44 1.0 0.02 0.02) = 0.002% HB3 SER 49 - HG3 ARG+ 53 13.28 +/- 1.45 1.547% * 0.1023% (0.94 1.0 0.02 0.02) = 0.002% HA VAL 87 - HG2 ARG+ 84 11.08 +/- 0.90 2.779% * 0.0247% (0.23 1.0 0.02 0.02) = 0.001% HA2 GLY 71 - HG2 ARG+ 84 16.83 +/- 2.37 0.882% * 0.0580% (0.54 1.0 0.02 0.02) = 0.001% HB3 SER 49 - HG2 ARG+ 84 18.42 +/- 2.29 0.644% * 0.0586% (0.54 1.0 0.02 0.02) = 0.000% HA THR 46 - HG3 ARG+ 53 15.10 +/- 1.37 1.038% * 0.0358% (0.33 1.0 0.02 0.02) = 0.000% HA LYS+ 110 - HG2 ARG+ 84 26.31 +/- 7.50 0.542% * 0.0596% (0.55 1.0 0.02 0.02) = 0.000% HB2 SER 88 - HG3 ARG+ 53 24.90 +/- 3.15 0.265% * 0.0840% (0.77 1.0 0.02 0.02) = 0.000% HA2 GLY 71 - HG3 ARG+ 53 26.21 +/- 2.08 0.201% * 0.1012% (0.93 1.0 0.02 0.02) = 0.000% HA THR 46 - HG2 ARG+ 84 16.32 +/- 1.66 0.881% * 0.0205% (0.19 1.0 0.02 0.02) = 0.000% HA ARG+ 53 - HG2 ARG+ 84 24.51 +/- 1.95 0.253% * 0.0568% (0.52 1.0 0.02 0.02) = 0.000% HA VAL 87 - HG3 ARG+ 53 24.88 +/- 3.17 0.278% * 0.0431% (0.40 1.0 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.03 A, kept. Peak 2591 (3.28, 1.78, 27.41 ppm): 8 chemical-shift based assignments, quality = 0.932, support = 2.19, residual support = 52.7: * O T HD3 ARG+ 53 - HG3 ARG+ 53 2.66 +/- 0.24 91.923% * 86.6750% (0.93 10.0 10.00 2.18 52.89) = 99.215% kept HD2 PRO 52 - HG3 ARG+ 53 7.34 +/- 0.93 5.632% * 11.0133% (0.68 1.0 1.00 3.49 24.88) = 0.772% kept T HE3 LYS+ 63 - HG3 ARG+ 53 19.24 +/- 4.43 1.043% * 0.8019% (0.86 1.0 10.00 0.02 0.02) = 0.010% T HE3 LYS+ 63 - HG2 ARG+ 84 25.82 +/- 2.16 0.110% * 0.6412% (0.69 1.0 10.00 0.02 0.02) = 0.001% T HD3 ARG+ 53 - HG2 ARG+ 84 26.89 +/- 2.49 0.098% * 0.6930% (0.75 1.0 10.00 0.02 0.02) = 0.001% HD3 ARG+ 22 - HG3 ARG+ 53 16.03 +/- 2.26 0.610% * 0.0696% (0.75 1.0 1.00 0.02 0.02) = 0.001% HD3 ARG+ 22 - HG2 ARG+ 84 17.79 +/- 1.26 0.346% * 0.0556% (0.60 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HG2 ARG+ 84 20.11 +/- 1.52 0.238% * 0.0504% (0.54 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 2593 (1.98, 4.35, 68.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2602 (1.78, 1.78, 27.39 ppm): 2 diagonal assignments: * HG3 ARG+ 53 - HG3 ARG+ 53 (0.96) kept HG2 ARG+ 84 - HG2 ARG+ 84 (0.65) kept Peak 2604 (1.45, 1.45, 27.27 ppm): 3 diagonal assignments: * HG2 PRO 59 - HG2 PRO 59 (0.84) kept HG LEU 90 - HG LEU 90 (0.65) kept HG3 PRO 52 - HG3 PRO 52 (0.06) kept Peak 2605 (1.45, 1.16, 27.45 ppm): 13 chemical-shift based assignments, quality = 0.663, support = 2.14, residual support = 12.0: * O T HG2 PRO 59 - HG3 PRO 59 1.75 +/- 0.00 70.953% * 44.2141% (0.67 10.0 10.00 2.26 12.52) = 84.611% kept T HG3 LYS+ 60 - HG3 PRO 59 3.92 +/- 1.30 10.106% * 36.5998% (0.67 1.0 10.00 1.66 14.11) = 9.976% kept T HG3 LYS+ 113 - HG3 PRO 59 15.02 +/- 9.25 10.918% * 18.3578% (0.46 1.0 10.00 1.23 0.25) = 5.406% kept T HG3 PRO 52 - HG3 PRO 59 11.55 +/- 1.61 0.368% * 0.2400% (0.37 1.0 10.00 0.02 0.02) = 0.002% HG13 ILE 48 - HG3 PRO 59 6.83 +/- 1.70 2.089% * 0.0358% (0.55 1.0 1.00 0.02 0.89) = 0.002% HD3 LYS+ 113 - HG3 PRO 59 15.42 +/- 8.92 3.063% * 0.0240% (0.37 1.0 1.00 0.02 0.25) = 0.002% HG3 LYS+ 55 - HG3 PRO 59 9.73 +/- 2.90 1.179% * 0.0259% (0.40 1.0 1.00 0.02 0.69) = 0.001% T HG LEU 90 - HG3 PRO 59 25.79 +/- 3.72 0.028% * 0.4118% (0.63 1.0 10.00 0.02 0.02) = 0.000% HB3 LEU 67 - HG3 PRO 59 12.55 +/- 2.27 0.322% * 0.0203% (0.31 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 44 - HG3 PRO 59 11.35 +/- 2.42 0.571% * 0.0110% (0.17 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 22 - HG3 PRO 59 14.36 +/- 2.62 0.187% * 0.0259% (0.40 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 38 - HG3 PRO 59 13.56 +/- 1.44 0.175% * 0.0185% (0.28 1.0 1.00 0.02 0.02) = 0.000% QB ALA 91 - HG3 PRO 59 22.16 +/- 2.45 0.042% * 0.0152% (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 2611 (1.16, 1.15, 27.44 ppm): 1 diagonal assignment: * HG3 PRO 59 - HG3 PRO 59 (0.66) kept Peak 2614 (0.90, 0.92, 27.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2617 (4.32, 1.57, 27.07 ppm): 6 chemical-shift based assignments, quality = 0.838, support = 5.93, residual support = 30.2: HA ILE 29 - HG LEU 17 5.64 +/- 2.52 53.785% * 93.7611% (0.84 6.02 30.68) = 98.408% kept HA ALA 93 - HG LEU 17 11.11 +/- 2.01 13.234% * 4.5699% (0.91 0.27 0.02) = 1.180% kept HA ASP- 36 - HG LEU 17 12.84 +/- 2.35 13.664% * 1.4576% (0.41 0.19 0.02) = 0.389% kept HB3 CYS 121 - HG LEU 17 21.54 +/- 9.30 12.589% * 0.0521% (0.14 0.02 0.02) = 0.013% HA CYS 121 - HG LEU 17 21.91 +/- 8.86 4.763% * 0.0842% (0.23 0.02 0.02) = 0.008% HA THR 106 - HG LEU 17 18.95 +/- 4.85 1.966% * 0.0751% (0.20 0.02 0.02) = 0.003% Reference assignment not found: HA ILE 29 - HG12 ILE 29 Distance limit 3.83 A violated in 6 structures by 1.15 A, kept. Peak 2618 (4.32, 0.99, 26.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HA ILE 29 - HG13 ILE 29 Peak unassigned. Peak 2622 (1.61, 1.61, 27.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2630 (0.97, 1.56, 27.04 ppm): 4 chemical-shift based assignments, quality = 0.384, support = 5.13, residual support = 30.5: T QG2 ILE 29 - HG LEU 17 2.86 +/- 1.85 81.452% * 96.4216% (0.38 10.00 5.15 30.68) = 99.475% kept QG2 VAL 99 - HG LEU 17 7.31 +/- 1.55 11.958% * 3.4236% (0.71 1.00 0.38 0.02) = 0.519% kept QG2 VAL 62 - HG LEU 17 12.20 +/- 2.59 3.946% * 0.0664% (0.26 1.00 0.02 0.02) = 0.003% QG2 VAL 73 - HG LEU 17 15.93 +/- 1.64 2.643% * 0.0884% (0.35 1.00 0.02 0.02) = 0.003% Distance limit 2.99 A violated in 2 structures by 0.53 A, kept. Peak 2633 (0.84, 1.56, 27.04 ppm): 9 chemical-shift based assignments, quality = 0.465, support = 4.53, residual support = 93.2: * O T QD2 LEU 17 - HG LEU 17 2.11 +/- 0.02 74.447% * 29.2755% (0.35 10.0 10.00 5.14 113.82) = 75.410% kept T QD1 ILE 29 - HG LEU 17 4.92 +/- 1.79 10.256% * 67.6623% (0.82 1.0 10.00 2.71 30.68) = 24.010% kept QG1 VAL 94 - HG LEU 17 5.27 +/- 1.32 7.862% * 1.9807% (0.57 1.0 1.00 0.84 4.00) = 0.539% kept T QG1 VAL 13 - HG LEU 17 10.98 +/- 2.32 1.030% * 0.6766% (0.82 1.0 10.00 0.02 0.02) = 0.024% T QD2 LEU 90 - HG LEU 17 11.09 +/- 2.77 1.372% * 0.2169% (0.26 1.0 10.00 0.02 0.02) = 0.010% QG2 VAL 13 - HG LEU 17 9.80 +/- 2.23 1.670% * 0.0738% (0.89 1.0 1.00 0.02 0.02) = 0.004% QD1 LEU 90 - HG LEU 17 11.10 +/- 3.20 2.639% * 0.0195% (0.23 1.0 1.00 0.02 0.02) = 0.002% HG2 LYS+ 117 - HG LEU 17 20.05 +/- 7.53 0.256% * 0.0773% (0.93 1.0 1.00 0.02 0.02) = 0.001% QG2 ILE 100 - HG LEU 17 12.47 +/- 2.23 0.469% * 0.0174% (0.21 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 2635 (4.56, 1.37, 26.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2636 (2.90, 1.65, 26.73 ppm): 5 chemical-shift based assignments, quality = 0.129, support = 4.18, residual support = 17.3: T HB2 HIS+ 98 - HG2 ARG+ 22 5.18 +/- 2.88 75.183% * 99.3289% (0.13 10.00 4.18 17.30) = 99.922% kept HB3 ASN 57 - HG2 ARG+ 22 15.91 +/- 2.45 10.619% * 0.4482% (0.14 1.00 0.08 0.02) = 0.064% HE3 LYS+ 81 - HG2 ARG+ 22 21.20 +/- 2.35 4.400% * 0.1105% (0.14 1.00 0.02 0.02) = 0.007% HB2 CYS 121 - HG2 ARG+ 22 22.01 +/- 7.51 5.333% * 0.0627% (0.08 1.00 0.02 0.02) = 0.004% HE3 LYS+ 60 - HG2 ARG+ 22 18.36 +/- 2.68 4.466% * 0.0497% (0.06 1.00 0.02 0.02) = 0.003% Distance limit 3.97 A violated in 6 structures by 1.58 A, kept. Peak 2637 (2.90, 1.38, 26.77 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2638 (2.17, 1.64, 26.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2639 (2.18, 1.38, 26.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2640 (1.63, 1.38, 26.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2641 (1.40, 1.65, 26.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HG3 ARG+ 53 - HG3 ARG+ 53 Peak unassigned. Peak 2642 (0.84, 0.81, 26.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2643 (4.11, 4.11, 67.75 ppm): 1 diagonal assignment: * HA THR 46 - HA THR 46 (0.92) kept Peak 2644 (3.46, 3.45, 67.59 ppm): 1 diagonal assignment: * HA VAL 80 - HA VAL 80 (0.98) kept Peak 2645 (2.28, 3.45, 67.62 ppm): 10 chemical-shift based assignments, quality = 0.776, support = 3.53, residual support = 34.2: * O T HB VAL 80 - HA VAL 80 2.39 +/- 0.08 95.038% * 81.8131% (0.78 10.0 10.00 3.54 34.30) = 99.797% kept T HB2 LYS+ 44 - HA VAL 80 11.69 +/- 1.00 0.915% * 16.7822% (0.87 1.0 10.00 0.37 0.11) = 0.197% kept HG3 GLU- 75 - HA VAL 80 10.40 +/- 1.63 2.654% * 0.0886% (0.84 1.0 1.00 0.02 0.02) = 0.003% T HB3 PRO 112 - HA VAL 80 22.69 +/- 5.80 0.180% * 0.9883% (0.94 1.0 10.00 0.02 0.02) = 0.002% HB3 LYS+ 117 - HA VAL 80 24.86 +/- 8.80 0.303% * 0.0886% (0.84 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HA VAL 80 22.20 +/- 5.52 0.190% * 0.0981% (0.93 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 116 - HA VAL 80 24.76 +/- 8.38 0.256% * 0.0315% (0.30 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 54 - HA VAL 80 23.14 +/- 2.29 0.125% * 0.0458% (0.43 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 107 - HA VAL 80 24.18 +/- 4.81 0.140% * 0.0383% (0.36 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HA VAL 80 19.45 +/- 1.98 0.198% * 0.0255% (0.24 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 2647 (1.44, 0.86, 26.29 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2648 (1.32, 4.11, 67.63 ppm): 4 chemical-shift based assignments, quality = 0.948, support = 3.41, residual support = 34.6: * O T QG2 THR 46 - HA THR 46 2.94 +/- 0.23 96.479% * 99.8327% (0.95 10.0 10.00 3.41 34.65) = 99.998% kept HB2 LYS+ 55 - HA THR 46 12.84 +/- 2.82 2.374% * 0.0278% (0.26 1.0 1.00 0.02 0.02) = 0.001% HB2 ARG+ 22 - HA THR 46 15.54 +/- 0.67 0.679% * 0.0868% (0.82 1.0 1.00 0.02 0.02) = 0.001% QB ALA 103 - HA THR 46 18.30 +/- 1.74 0.467% * 0.0526% (0.50 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 2651 (8.88, 0.91, 26.07 ppm): 3 chemical-shift based assignments, quality = 0.392, support = 5.58, residual support = 43.3: * HN ILE 68 - QD1 LEU 67 3.29 +/- 0.89 93.707% * 98.8616% (0.39 5.58 43.30) = 99.969% kept HN ASP- 36 - QD1 LEU 67 13.94 +/- 1.01 1.873% * 0.8445% (0.94 0.02 0.02) = 0.017% HN GLN 102 - QD1 LEU 67 10.61 +/- 1.87 4.420% * 0.2939% (0.33 0.02 0.02) = 0.014% Distance limit 3.97 A violated in 0 structures by 0.07 A, kept. Peak 2652 (7.33, 3.08, 67.44 ppm): 6 chemical-shift based assignments, quality = 0.784, support = 5.31, residual support = 108.4: * O HN VAL 47 - HA VAL 47 2.74 +/- 0.03 54.887% * 87.5249% (0.78 10.0 5.48 112.65) = 96.187% kept HZ PHE 34 - HA VAL 47 4.18 +/- 1.06 22.032% * 4.7582% (0.83 1.0 1.02 0.61) = 2.099% kept QE PHE 34 - HA VAL 47 4.47 +/- 0.82 15.220% * 5.1021% (0.83 1.0 1.10 0.61) = 1.555% kept HZ2 TRP 51 - HA VAL 47 8.66 +/- 1.09 3.090% * 2.4373% (0.83 1.0 0.52 10.28) = 0.151% kept QD PHE 34 - HA VAL 47 6.50 +/- 0.80 4.403% * 0.0931% (0.83 1.0 0.02 0.61) = 0.008% HN ARG+ 84 - HA VAL 47 14.90 +/- 1.28 0.367% * 0.0843% (0.75 1.0 0.02 0.02) = 0.001% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 2653 (7.05, 0.91, 26.07 ppm): 2 chemical-shift based assignments, quality = 0.877, support = 1.99, residual support = 11.5: * T QE PHE 21 - QD1 LEU 67 3.31 +/- 1.14 68.042% * 99.1606% (0.88 10.00 2.00 11.60) = 99.604% kept T QD TYR 83 - QD1 LEU 67 5.81 +/- 1.78 31.958% * 0.8394% (0.74 10.00 0.02 0.02) = 0.396% kept Distance limit 3.91 A violated in 1 structures by 0.17 A, kept. Peak 2654 (6.89, 0.91, 26.06 ppm): 3 chemical-shift based assignments, quality = 0.774, support = 2.2, residual support = 11.6: * QD PHE 21 - QD1 LEU 67 4.45 +/- 1.42 93.943% * 98.2137% (0.77 2.20 11.60) = 99.943% kept HD22 ASN 15 - QD1 LEU 67 16.28 +/- 2.16 2.704% * 1.1110% (0.97 0.02 0.02) = 0.033% HD21 ASN 119 - QD1 LEU 67 20.65 +/- 6.59 3.353% * 0.6753% (0.59 0.02 0.02) = 0.025% Distance limit 3.60 A violated in 8 structures by 1.09 A, kept. Peak 2655 (5.57, 0.90, 26.07 ppm): 1 chemical-shift based assignment, quality = 0.927, support = 7.17, residual support = 135.2: * T HA LEU 67 - QD1 LEU 67 2.70 +/- 0.76 100.000% *100.0000% (0.93 10.00 7.17 135.20) = 100.000% kept Distance limit 3.32 A violated in 0 structures by 0.05 A, kept. Peak 2656 (4.71, 0.91, 26.04 ppm): 6 chemical-shift based assignments, quality = 0.926, support = 0.72, residual support = 0.618: * HA VAL 99 - QD1 LEU 67 4.34 +/- 1.70 55.099% * 63.8207% (0.95 0.75 0.68) = 90.432% kept HA LYS+ 20 - QD1 LEU 67 8.45 +/- 1.53 10.623% * 29.5563% (0.64 0.52 0.02) = 8.074% kept HA THR 39 - QD1 LEU 67 7.78 +/- 1.25 21.340% * 1.7019% (0.95 0.02 0.02) = 0.934% kept HA THR 61 - QD1 LEU 67 10.28 +/- 2.05 7.350% * 1.7635% (0.99 0.02 0.02) = 0.333% kept HA GLN 16 - QD1 LEU 67 13.13 +/- 1.60 2.987% * 1.5297% (0.85 0.02 0.02) = 0.118% kept HA2 GLY 30 - QD1 LEU 67 12.84 +/- 1.90 2.601% * 1.6279% (0.91 0.02 0.02) = 0.109% kept Distance limit 3.63 A violated in 5 structures by 0.84 A, kept. Peak 2657 (3.09, 3.08, 67.42 ppm): 1 diagonal assignment: * HA VAL 47 - HA VAL 47 (0.87) kept Peak 2661 (1.42, 0.91, 25.91 ppm): 13 chemical-shift based assignments, quality = 0.388, support = 4.02, residual support = 133.3: * O HG LEU 67 - QD1 LEU 67 2.10 +/- 0.02 77.588% * 85.3694% (0.38 10.0 4.06 135.20) = 98.560% kept HD3 LYS+ 44 - QD1 LEU 67 5.81 +/- 1.44 7.550% * 9.3802% (0.84 1.0 1.01 2.30) = 1.054% kept HG13 ILE 100 - QD1 LEU 67 7.13 +/- 2.29 6.478% * 3.8204% (0.35 1.0 0.98 9.70) = 0.368% kept QG2 THR 38 - QD1 LEU 67 6.73 +/- 0.72 2.640% * 0.1887% (0.85 1.0 0.02 0.02) = 0.007% HG3 ARG+ 22 - QD1 LEU 67 8.78 +/- 1.76 1.522% * 0.1758% (0.79 1.0 0.02 0.02) = 0.004% HG3 LYS+ 55 - QD1 LEU 67 12.67 +/- 2.44 0.522% * 0.1758% (0.79 1.0 0.02 0.02) = 0.001% HD3 LYS+ 113 - QD1 LEU 67 16.71 +/- 5.49 0.381% * 0.1801% (0.81 1.0 0.02 0.02) = 0.001% QB ALA 37 - QD1 LEU 67 11.22 +/- 0.74 0.534% * 0.1232% (0.55 1.0 0.02 0.02) = 0.001% HG3 LYS+ 113 - QD1 LEU 67 16.50 +/- 5.54 0.385% * 0.1652% (0.74 1.0 0.02 0.02) = 0.001% QB ALA 91 - QD1 LEU 67 13.95 +/- 1.46 0.297% * 0.1904% (0.86 1.0 0.02 0.02) = 0.001% HD3 LYS+ 20 - QD1 LEU 67 9.59 +/- 1.60 1.398% * 0.0294% (0.13 1.0 0.02 0.02) = 0.001% QB ALA 93 - QD1 LEU 67 11.67 +/- 1.13 0.501% * 0.0783% (0.35 1.0 0.02 0.02) = 0.001% HG LEU 90 - QD1 LEU 67 16.86 +/- 3.05 0.205% * 0.1232% (0.55 1.0 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 2662 (1.20, 0.91, 26.03 ppm): 5 chemical-shift based assignments, quality = 0.502, support = 6.14, residual support = 121.1: * O HB2 LEU 67 - QD1 LEU 67 2.98 +/- 0.33 47.676% * 83.7117% (0.52 10.0 6.36 135.20) = 86.718% kept HB2 LEU 74 - QD1 LEU 67 3.60 +/- 1.45 41.274% * 14.6305% (0.38 1.0 4.73 29.63) = 13.121% kept HB3 ARG+ 22 - QD1 LEU 67 8.11 +/- 1.83 4.533% * 1.6031% (0.38 1.0 0.52 0.02) = 0.158% kept HG12 ILE 100 - QD1 LEU 67 7.62 +/- 2.24 5.585% * 0.0273% (0.17 1.0 0.02 9.70) = 0.003% QG2 THR 106 - QD1 LEU 67 13.04 +/- 2.79 0.932% * 0.0273% (0.17 1.0 0.02 0.02) = 0.001% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 2664 (0.89, 3.08, 67.43 ppm): 9 chemical-shift based assignments, quality = 0.62, support = 4.24, residual support = 112.4: * O QG1 VAL 47 - HA VAL 47 2.35 +/- 0.15 85.201% * 96.1811% (0.62 10.0 4.24 112.65) = 99.769% kept QD1 LEU 67 - HA VAL 47 6.76 +/- 1.46 5.705% * 3.1847% (0.55 1.0 0.75 0.02) = 0.221% kept QG1 VAL 80 - HA VAL 47 8.70 +/- 1.15 1.987% * 0.1388% (0.90 1.0 0.02 0.02) = 0.003% QG2 VAL 40 - HA VAL 47 9.87 +/- 0.78 1.245% * 0.1070% (0.69 1.0 0.02 0.02) = 0.002% HG3 LYS+ 117 - HA VAL 47 19.00 +/- 7.20 1.716% * 0.0737% (0.48 1.0 0.02 0.02) = 0.002% QG2 ILE 100 - HA VAL 47 9.30 +/- 1.83 2.774% * 0.0432% (0.28 1.0 0.02 0.02) = 0.001% QG2 VAL 87 - HA VAL 47 14.44 +/- 2.10 0.469% * 0.1070% (0.69 1.0 0.02 0.02) = 0.001% QG2 VAL 125 - HA VAL 47 20.93 +/- 7.52 0.329% * 0.1256% (0.81 1.0 0.02 0.02) = 0.001% QD1 LEU 90 - HA VAL 47 15.02 +/- 3.17 0.573% * 0.0389% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 2665 (0.11, 3.08, 67.44 ppm): 1 chemical-shift based assignment, quality = 0.725, support = 4.43, residual support = 112.7: * O T QG2 VAL 47 - HA VAL 47 2.83 +/- 0.40 100.000% *100.0000% (0.72 10.0 10.00 4.43 112.65) = 100.000% kept Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 2666 (0.11, 0.91, 26.02 ppm): 1 chemical-shift based assignment, quality = 0.857, support = 0.02, residual support = 0.02: T QG2 VAL 47 - QD1 LEU 67 4.01 +/- 1.18 100.000% *100.0000% (0.86 10.00 0.02 0.02) = 100.000% kept Distance limit 3.55 A violated in 5 structures by 0.79 A, kept. Not enough support, support cutoff is 0.27 Peak unassigned. Peak 2667 (8.82, 0.45, 25.58 ppm): 6 chemical-shift based assignments, quality = 0.617, support = 0.02, residual support = 0.02: HN LYS+ 60 - QD2 LEU 74 13.68 +/- 2.27 15.351% * 25.2513% (0.79 0.02 0.02) = 26.167% kept HN LYS+ 32 - QD2 LEU 74 13.55 +/- 1.20 13.317% * 25.9337% (0.82 0.02 0.02) = 23.313% kept HN LYS+ 32 - QD2 LEU 43 9.61 +/- 0.73 34.829% * 8.2182% (0.26 0.02 0.02) = 19.322% kept HN ASN 57 - QD2 LEU 74 15.64 +/- 2.60 10.278% * 24.7513% (0.78 0.02 0.02) = 17.172% kept HN LYS+ 60 - QD2 LEU 43 13.40 +/- 1.08 13.254% * 8.0020% (0.25 0.02 0.02) = 7.159% kept HN ASN 57 - QD2 LEU 43 14.21 +/- 2.07 12.971% * 7.8435% (0.25 0.02 0.02) = 6.867% kept Reference assignment not found: HN SER 69 - QD2 LEU 74 Distance limit 3.96 A violated in 20 structures by 4.75 A, eliminated. Peak unassigned. Peak 2668 (8.47, 0.45, 25.58 ppm): 12 chemical-shift based assignments, quality = 0.516, support = 6.16, residual support = 187.4: * HN LEU 74 - QD2 LEU 74 3.39 +/- 0.76 69.048% * 97.4620% (0.52 6.17 187.54) = 99.930% kept HN LEU 74 - QD2 LEU 43 7.04 +/- 1.24 13.000% * 0.1099% (0.18 0.02 0.02) = 0.021% HN GLU- 18 - QD2 LEU 43 7.77 +/- 0.94 8.190% * 0.0953% (0.16 0.02 0.02) = 0.012% HN GLU- 18 - QD2 LEU 74 11.99 +/- 1.31 2.311% * 0.2741% (0.45 0.02 0.02) = 0.009% HN GLY 92 - QD2 LEU 74 16.01 +/- 1.90 1.007% * 0.4929% (0.81 0.02 0.02) = 0.007% HN GLU- 107 - QD2 LEU 74 17.21 +/- 3.34 0.766% * 0.5199% (0.85 0.02 0.02) = 0.006% HN GLY 92 - QD2 LEU 43 12.67 +/- 1.47 1.781% * 0.1714% (0.28 0.02 0.02) = 0.005% HN LYS+ 113 - QD2 LEU 74 18.37 +/- 4.60 0.703% * 0.3371% (0.55 0.02 0.02) = 0.004% HN GLU- 107 - QD2 LEU 43 17.31 +/- 3.24 0.765% * 0.1808% (0.30 0.02 0.02) = 0.002% HN GLU- 10 - QD2 LEU 74 18.90 +/- 1.92 0.591% * 0.1777% (0.29 0.02 0.02) = 0.002% HN LYS+ 113 - QD2 LEU 43 17.09 +/- 5.14 0.842% * 0.1172% (0.19 0.02 0.02) = 0.001% HN GLU- 10 - QD2 LEU 43 15.92 +/- 2.29 0.998% * 0.0618% (0.10 0.02 0.02) = 0.001% Distance limit 3.66 A violated in 0 structures by 0.17 A, kept. Peak 2669 (7.99, 1.62, 25.69 ppm): 4 chemical-shift based assignments, quality = 0.814, support = 6.72, residual support = 200.3: * HN LEU 43 - HG LEU 43 3.33 +/- 0.82 97.588% * 99.4020% (0.81 6.73 200.30) = 99.996% kept HN SER 27 - HG LEU 43 16.52 +/- 1.58 1.488% * 0.1455% (0.40 0.02 0.02) = 0.002% HN LYS+ 111 - HG LEU 43 20.79 +/- 4.19 0.628% * 0.1455% (0.40 0.02 0.02) = 0.001% HN MET 126 - HG LEU 43 30.35 +/- 9.90 0.296% * 0.3070% (0.85 0.02 0.02) = 0.001% Distance limit 3.89 A violated in 0 structures by 0.12 A, kept. Peak 2670 (7.98, 0.48, 25.65 ppm): 8 chemical-shift based assignments, quality = 0.36, support = 6.93, residual support = 198.8: * HN LEU 43 - QD2 LEU 43 3.27 +/- 0.82 75.273% * 96.6493% (0.36 6.98 200.30) = 99.274% kept HN LEU 43 - QD2 LEU 74 6.40 +/- 1.40 18.795% * 2.8057% (0.41 0.18 0.02) = 0.720% kept HN MET 126 - QD2 LEU 74 27.20 +/- 8.65 0.653% * 0.1795% (0.23 0.02 0.02) = 0.002% HN MET 126 - QD2 LEU 43 25.48 +/- 8.53 0.600% * 0.1571% (0.20 0.02 0.02) = 0.001% HN SER 27 - QD2 LEU 43 13.82 +/- 1.11 1.553% * 0.0486% (0.06 0.02 0.02) = 0.001% HN LYS+ 111 - QD2 LEU 43 17.38 +/- 4.07 1.259% * 0.0486% (0.06 0.02 0.02) = 0.001% HN SER 27 - QD2 LEU 74 14.98 +/- 1.39 1.010% * 0.0555% (0.07 0.02 0.02) = 0.001% HN LYS+ 111 - QD2 LEU 74 18.28 +/- 3.91 0.856% * 0.0555% (0.07 0.02 0.02) = 0.001% Distance limit 3.60 A violated in 0 structures by 0.12 A, kept. Peak 2672 (3.72, 0.45, 25.58 ppm): 8 chemical-shift based assignments, quality = 0.742, support = 3.79, residual support = 64.3: * T HB3 SER 69 - QD2 LEU 74 2.88 +/- 1.13 45.358% * 96.2447% (0.76 10.00 3.77 61.81) = 98.016% kept HA LEU 43 - QD2 LEU 43 3.39 +/- 0.46 27.581% * 2.9556% (0.09 1.00 5.19 200.30) = 1.830% kept T HB3 SER 69 - QD2 LEU 43 6.83 +/- 1.79 15.010% * 0.3310% (0.26 10.00 0.02 0.02) = 0.112% kept HA LEU 43 - QD2 LEU 74 7.06 +/- 1.38 5.460% * 0.2937% (0.26 1.00 0.18 0.02) = 0.036% HA LYS+ 81 - QD2 LEU 74 9.11 +/- 1.86 1.757% * 0.0694% (0.54 1.00 0.02 0.02) = 0.003% HA LYS+ 81 - QD2 LEU 43 7.25 +/- 0.46 2.742% * 0.0239% (0.19 1.00 0.02 0.02) = 0.001% HB2 TRP 51 - QD2 LEU 74 11.71 +/- 1.82 0.902% * 0.0608% (0.48 1.00 0.02 0.02) = 0.001% HB2 TRP 51 - QD2 LEU 43 9.64 +/- 0.77 1.189% * 0.0209% (0.16 1.00 0.02 0.02) = 0.001% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 2673 (3.45, 0.48, 25.58 ppm): 12 chemical-shift based assignments, quality = 0.563, support = 3.2, residual support = 26.8: * HA VAL 40 - QD2 LEU 43 2.90 +/- 0.61 36.778% * 51.2519% (0.56 3.86 31.75) = 64.564% kept HA VAL 80 - QD2 LEU 43 3.54 +/- 0.50 21.144% * 32.9730% (0.56 2.50 8.10) = 23.880% kept HA VAL 40 - QD2 LEU 74 4.13 +/- 1.46 25.320% * 13.1426% (0.58 0.96 38.50) = 11.398% kept HA VAL 80 - QD2 LEU 74 5.78 +/- 1.94 8.915% * 0.2716% (0.58 0.02 0.02) = 0.083% HA VAL 62 - QD2 LEU 43 10.19 +/- 1.46 0.898% * 1.1477% (0.43 0.11 0.02) = 0.035% HA1 GLY 71 - QD2 LEU 74 8.43 +/- 0.94 2.125% * 0.1773% (0.38 0.02 0.02) = 0.013% HA VAL 62 - QD2 LEU 74 10.52 +/- 2.60 1.311% * 0.2094% (0.44 0.02 0.02) = 0.009% HA1 GLY 71 - QD2 LEU 43 11.76 +/- 1.37 0.723% * 0.1721% (0.36 0.02 0.02) = 0.004% HA ILE 48 - QD2 LEU 43 9.88 +/- 0.57 1.069% * 0.1094% (0.23 0.02 0.02) = 0.004% HD3 PRO 31 - QD2 LEU 43 12.48 +/- 1.23 0.539% * 0.2130% (0.45 0.02 0.02) = 0.004% HA ILE 48 - QD2 LEU 74 11.72 +/- 1.94 0.914% * 0.1126% (0.24 0.02 0.02) = 0.004% HD3 PRO 31 - QD2 LEU 74 15.88 +/- 1.56 0.264% * 0.2194% (0.47 0.02 0.02) = 0.002% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 2674 (2.11, 0.48, 25.60 ppm): 26 chemical-shift based assignments, quality = 0.487, support = 5.3, residual support = 192.2: * O T HB3 LEU 43 - QD2 LEU 43 2.39 +/- 0.23 59.820% * 78.1293% (0.49 10.0 10.00 5.45 200.30) = 95.488% kept HB3 GLU- 75 - QD2 LEU 74 5.27 +/- 1.07 8.124% * 14.2189% (0.45 1.0 1.00 3.94 40.06) = 2.360% kept T HB3 LEU 43 - QD2 LEU 74 4.94 +/- 1.41 15.870% * 6.5848% (0.46 1.0 10.00 0.18 0.02) = 2.135% kept HB3 GLU- 75 - QD2 LEU 43 8.14 +/- 1.44 3.629% * 0.0759% (0.47 1.0 1.00 0.02 0.02) = 0.006% HB VAL 65 - QD2 LEU 74 8.98 +/- 1.79 2.065% * 0.0490% (0.31 1.0 1.00 0.02 0.02) = 0.002% HB VAL 65 - QD2 LEU 43 9.08 +/- 1.56 1.587% * 0.0516% (0.32 1.0 1.00 0.02 0.02) = 0.002% HG2 GLU- 45 - QD2 LEU 43 8.48 +/- 0.56 1.447% * 0.0483% (0.30 1.0 1.00 0.02 0.02) = 0.001% HG2 GLU- 45 - QD2 LEU 74 10.12 +/- 1.84 1.383% * 0.0459% (0.29 1.0 1.00 0.02 0.02) = 0.001% HB VAL 87 - QD2 LEU 43 13.16 +/- 1.72 0.464% * 0.0781% (0.49 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 112 - QD2 LEU 43 16.08 +/- 4.66 0.413% * 0.0688% (0.43 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 56 - QD2 LEU 74 16.62 +/- 3.10 0.325% * 0.0731% (0.46 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 56 - QD2 LEU 43 15.24 +/- 2.24 0.284% * 0.0769% (0.48 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 28 - QD2 LEU 43 10.93 +/- 1.58 0.840% * 0.0246% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB VAL 87 - QD2 LEU 74 15.92 +/- 1.84 0.252% * 0.0743% (0.46 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - QD2 LEU 74 17.17 +/- 3.93 0.210% * 0.0654% (0.41 1.0 1.00 0.02 0.02) = 0.000% HB VAL 105 - QD2 LEU 74 17.65 +/- 2.66 0.209% * 0.0607% (0.38 1.0 1.00 0.02 0.02) = 0.000% HB VAL 105 - QD2 LEU 43 18.28 +/- 2.26 0.180% * 0.0638% (0.40 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 28 - QD2 LEU 74 12.92 +/- 1.44 0.444% * 0.0234% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 110 - QD2 LEU 43 17.59 +/- 5.12 0.485% * 0.0199% (0.12 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 110 - QD2 LEU 43 18.17 +/- 5.68 0.590% * 0.0158% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB2 MET 118 - QD2 LEU 43 20.85 +/- 5.94 0.181% * 0.0357% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 110 - QD2 LEU 74 18.50 +/- 5.03 0.310% * 0.0189% (0.12 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 110 - QD2 LEU 74 18.94 +/- 5.78 0.370% * 0.0150% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB VAL 125 - QD2 LEU 74 25.84 +/- 8.65 0.217% * 0.0234% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB VAL 125 - QD2 LEU 43 24.27 +/- 8.58 0.176% * 0.0246% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB2 MET 118 - QD2 LEU 74 22.82 +/- 5.71 0.124% * 0.0340% (0.21 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 2676 (1.64, 0.48, 25.61 ppm): 24 chemical-shift based assignments, quality = 0.281, support = 5.02, residual support = 195.4: * O T HG LEU 43 - QD2 LEU 43 2.11 +/- 0.02 51.062% * 77.0572% (0.28 10.0 10.00 5.11 200.30) = 97.527% kept T HG LEU 43 - QD2 LEU 74 5.53 +/- 1.55 5.100% * 7.7222% (0.32 1.0 10.00 0.18 0.02) = 0.976% kept HB ILE 68 - QD2 LEU 74 5.98 +/- 1.00 3.834% * 8.1997% (0.32 1.0 1.00 1.88 1.76) = 0.779% kept HB3 LYS+ 66 - QD2 LEU 74 7.13 +/- 1.68 4.361% * 4.7812% (0.16 1.0 1.00 2.16 1.25) = 0.517% kept HB3 MET 97 - QD2 LEU 74 5.91 +/- 2.12 6.968% * 0.9604% (0.10 1.0 1.00 0.68 0.43) = 0.166% kept HG3 LYS+ 78 - QD2 LEU 74 6.72 +/- 2.17 9.415% * 0.0490% (0.18 1.0 1.00 0.02 0.02) = 0.011% HB3 MET 97 - QD2 LEU 43 4.85 +/- 1.54 8.867% * 0.0251% (0.09 1.0 1.00 0.02 0.02) = 0.006% HG3 ARG+ 84 - QD2 LEU 43 6.74 +/- 0.63 1.749% * 0.0618% (0.23 1.0 1.00 0.02 0.02) = 0.003% HB ILE 68 - QD2 LEU 43 8.66 +/- 1.38 0.943% * 0.0771% (0.28 1.0 1.00 0.02 0.02) = 0.002% HG3 ARG+ 84 - QD2 LEU 74 8.76 +/- 2.00 1.025% * 0.0699% (0.25 1.0 1.00 0.02 0.13) = 0.002% HG2 ARG+ 22 - QD2 LEU 74 10.38 +/- 1.25 0.493% * 0.1386% (0.51 1.0 1.00 0.02 0.02) = 0.002% HG2 ARG+ 22 - QD2 LEU 43 10.46 +/- 1.78 0.543% * 0.1226% (0.45 1.0 1.00 0.02 0.02) = 0.002% HB ILE 100 - QD2 LEU 74 9.70 +/- 2.39 1.533% * 0.0399% (0.15 1.0 1.00 0.02 0.02) = 0.002% HG12 ILE 101 - QD2 LEU 74 11.20 +/- 2.16 0.531% * 0.0929% (0.34 1.0 1.00 0.02 0.02) = 0.001% HG LEU 23 - QD2 LEU 43 10.81 +/- 0.89 0.400% * 0.0923% (0.34 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 78 - QD2 LEU 43 8.78 +/- 1.04 0.827% * 0.0433% (0.16 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 66 - QD2 LEU 43 8.95 +/- 1.59 0.875% * 0.0392% (0.14 1.0 1.00 0.02 0.02) = 0.001% HG LEU 23 - QD2 LEU 74 12.15 +/- 1.49 0.314% * 0.1043% (0.38 1.0 1.00 0.02 0.02) = 0.001% HG12 ILE 101 - QD2 LEU 43 11.80 +/- 1.76 0.364% * 0.0822% (0.30 1.0 1.00 0.02 0.02) = 0.001% HB ILE 100 - QD2 LEU 43 11.15 +/- 1.72 0.418% * 0.0353% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB VAL 122 - QD2 LEU 74 22.47 +/- 6.80 0.115% * 0.0871% (0.32 1.0 1.00 0.02 0.02) = 0.000% HB VAL 122 - QD2 LEU 43 20.80 +/- 7.02 0.125% * 0.0771% (0.28 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 126 - QD2 LEU 74 27.94 +/- 9.14 0.075% * 0.0222% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 126 - QD2 LEU 43 26.32 +/- 8.89 0.064% * 0.0196% (0.07 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 2677 (1.46, 0.47, 25.55 ppm): 26 chemical-shift based assignments, quality = 0.507, support = 3.3, residual support = 22.2: * T HB3 LEU 67 - QD2 LEU 74 3.00 +/- 0.76 27.883% * 54.4042% (0.54 10.00 4.03 29.63) = 68.060% kept T HB3 LEU 67 - QD2 LEU 43 4.74 +/- 1.45 17.150% * 38.7255% (0.45 10.00 1.71 6.13) = 29.797% kept QG2 THR 38 - QD2 LEU 43 3.12 +/- 0.94 28.609% * 0.9877% (0.10 1.00 2.05 6.57) = 1.268% kept QB ALA 70 - QD2 LEU 74 5.89 +/- 0.82 4.450% * 1.8961% (0.15 1.00 2.56 0.33) = 0.379% kept HB3 LYS+ 44 - QD2 LEU 43 6.88 +/- 0.57 2.524% * 2.6801% (0.14 1.00 3.86 26.37) = 0.303% kept HB3 LYS+ 44 - QD2 LEU 74 7.20 +/- 2.04 7.016% * 0.5526% (0.17 1.00 0.66 0.02) = 0.174% kept HG13 ILE 48 - QD2 LEU 43 9.31 +/- 1.08 1.109% * 0.0602% (0.60 1.00 0.02 0.02) = 0.003% HG2 PRO 59 - QD2 LEU 74 12.66 +/- 2.86 0.771% * 0.0748% (0.75 1.00 0.02 0.02) = 0.003% HG13 ILE 48 - QD2 LEU 74 10.82 +/- 2.07 0.641% * 0.0723% (0.72 1.00 0.02 0.02) = 0.002% HG2 PRO 59 - QD2 LEU 43 12.70 +/- 2.02 0.519% * 0.0622% (0.62 1.00 0.02 0.02) = 0.001% QG2 THR 38 - QD2 LEU 74 7.10 +/- 1.17 2.647% * 0.0116% (0.12 1.00 0.02 0.02) = 0.001% HG3 LYS+ 60 - QD2 LEU 74 13.66 +/- 2.27 0.407% * 0.0748% (0.75 1.00 0.02 0.02) = 0.001% HG3 PRO 52 - QD2 LEU 43 12.78 +/- 0.88 0.432% * 0.0499% (0.50 1.00 0.02 0.02) = 0.001% HG3 LYS+ 60 - QD2 LEU 43 13.75 +/- 1.23 0.343% * 0.0622% (0.62 1.00 0.02 0.02) = 0.001% HG LEU 90 - QD2 LEU 43 13.42 +/- 2.95 0.552% * 0.0328% (0.33 1.00 0.02 0.02) = 0.001% QB ALA 70 - QD2 LEU 43 8.76 +/- 1.38 1.416% * 0.0123% (0.12 1.00 0.02 0.02) = 0.001% HG3 PRO 52 - QD2 LEU 74 15.02 +/- 1.58 0.218% * 0.0600% (0.60 1.00 0.02 0.02) = 0.001% HG3 ARG+ 22 - QD2 LEU 74 10.76 +/- 1.14 0.697% * 0.0187% (0.19 1.00 0.02 0.02) = 0.001% HG3 ARG+ 22 - QD2 LEU 43 10.98 +/- 1.68 0.784% * 0.0155% (0.16 1.00 0.02 0.02) = 0.001% HG LEU 90 - QD2 LEU 74 16.90 +/- 3.22 0.243% * 0.0394% (0.39 1.00 0.02 0.02) = 0.000% HG3 LYS+ 55 - QD2 LEU 43 14.03 +/- 2.49 0.493% * 0.0155% (0.16 1.00 0.02 0.02) = 0.000% HG3 LYS+ 55 - QD2 LEU 74 15.76 +/- 2.96 0.262% * 0.0187% (0.19 1.00 0.02 0.02) = 0.000% HG3 LYS+ 113 - QD2 LEU 43 18.13 +/- 5.72 0.237% * 0.0192% (0.19 1.00 0.02 0.02) = 0.000% HG3 LYS+ 113 - QD2 LEU 74 19.44 +/- 5.31 0.190% * 0.0231% (0.23 1.00 0.02 0.02) = 0.000% HD3 LYS+ 113 - QD2 LEU 74 19.70 +/- 5.27 0.188% * 0.0167% (0.17 1.00 0.02 0.02) = 0.000% HD3 LYS+ 113 - QD2 LEU 43 18.47 +/- 5.58 0.217% * 0.0139% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 2679 (1.19, 0.47, 25.61 ppm): 12 chemical-shift based assignments, quality = 0.469, support = 5.16, residual support = 171.4: * O T HB2 LEU 74 - QD2 LEU 74 2.67 +/- 0.46 29.297% * 58.8959% (0.61 10.0 10.00 5.77 187.54) = 67.345% kept O T HB2 LEU 43 - QD2 LEU 43 2.57 +/- 0.45 31.215% * 17.5336% (0.18 10.0 10.00 5.22 200.30) = 21.362% kept T HB2 LEU 67 - QD2 LEU 74 3.71 +/- 0.89 15.450% * 12.0987% (0.18 1.0 10.00 1.38 29.63) = 7.296% kept T HB2 LEU 67 - QD2 LEU 43 4.69 +/- 1.48 9.783% * 8.4428% (0.11 1.0 10.00 1.59 6.13) = 3.224% kept T HB2 LEU 43 - QD2 LEU 74 5.29 +/- 1.36 6.982% * 2.5706% (0.30 1.0 10.00 0.18 0.02) = 0.700% kept T HB2 LEU 74 - QD2 LEU 43 5.61 +/- 0.95 5.214% * 0.3562% (0.37 1.0 10.00 0.02 0.02) = 0.072% QG2 THR 106 - QD2 LEU 74 14.89 +/- 3.08 0.242% * 0.0371% (0.38 1.0 1.00 0.02 0.02) = 0.000% HB3 ARG+ 22 - QD2 LEU 74 10.42 +/- 1.49 0.535% * 0.0109% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 59 - QD2 LEU 74 12.67 +/- 2.48 0.367% * 0.0157% (0.16 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 106 - QD2 LEU 43 15.25 +/- 3.04 0.204% * 0.0224% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB3 ARG+ 22 - QD2 LEU 43 10.61 +/- 1.21 0.430% * 0.0066% (0.07 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 59 - QD2 LEU 43 12.64 +/- 1.61 0.280% * 0.0095% (0.10 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 2682 (0.91, 1.62, 25.80 ppm): 13 chemical-shift based assignments, quality = 0.426, support = 2.6, residual support = 13.4: QG1 VAL 80 - HG LEU 43 3.35 +/- 1.05 36.670% * 12.9384% (0.20 3.07 8.10) = 30.752% kept QD1 LEU 67 - HG LEU 43 5.10 +/- 1.24 17.309% * 26.2446% (0.55 2.27 6.13) = 29.443% kept * QG2 VAL 40 - HG LEU 43 4.51 +/- 0.58 15.072% * 26.0675% (0.44 2.84 31.75) = 25.464% kept QG2 VAL 80 - HG LEU 43 5.68 +/- 1.01 6.790% * 28.2205% (0.65 2.08 8.10) = 12.419% kept QD1 LEU 17 - HG LEU 43 6.65 +/- 2.20 12.960% * 1.3063% (0.30 0.21 0.02) = 1.097% kept QG1 VAL 47 - HG LEU 43 6.72 +/- 0.88 5.863% * 1.4887% (0.50 0.14 0.62) = 0.566% kept HG12 ILE 68 - HG LEU 43 11.04 +/- 1.45 1.259% * 2.7645% (0.53 0.25 0.02) = 0.226% kept HG3 LYS+ 117 - HG LEU 43 21.94 +/- 7.56 0.790% * 0.2529% (0.61 0.02 0.02) = 0.013% QG2 VAL 87 - HG LEU 43 13.46 +/- 1.65 0.643% * 0.1837% (0.44 0.02 0.02) = 0.008% QG2 VAL 62 - HG LEU 43 9.39 +/- 2.07 1.989% * 0.0410% (0.10 0.02 0.02) = 0.005% HG3 LYS+ 110 - HG LEU 43 21.74 +/- 5.71 0.193% * 0.2425% (0.58 0.02 0.02) = 0.003% QG2 VAL 105 - HG LEU 43 18.66 +/- 2.17 0.229% * 0.1358% (0.33 0.02 0.02) = 0.002% QG1 VAL 105 - HG LEU 43 18.36 +/- 2.09 0.232% * 0.1136% (0.27 0.02 0.02) = 0.002% Distance limit 3.46 A violated in 0 structures by 0.01 A, kept. Peak 2683 (0.89, 0.48, 25.57 ppm): 18 chemical-shift based assignments, quality = 0.503, support = 4.08, residual support = 21.3: QG1 VAL 80 - QD2 LEU 43 2.46 +/- 0.78 28.388% * 21.8742% (0.59 3.78 8.10) = 34.881% kept QG2 VAL 40 - QD2 LEU 74 2.82 +/- 1.28 28.589% * 17.8400% (0.50 3.66 38.50) = 28.649% kept QD1 LEU 67 - QD2 LEU 43 4.18 +/- 1.06 14.277% * 18.8874% (0.40 4.75 6.13) = 15.147% kept * QD1 LEU 67 - QD2 LEU 74 3.71 +/- 0.68 8.324% * 23.6934% (0.41 5.91 29.63) = 11.079% kept QG2 VAL 40 - QD2 LEU 43 3.40 +/- 0.62 11.167% * 16.1702% (0.49 3.35 31.75) = 10.143% kept QG1 VAL 47 - QD2 LEU 43 5.92 +/- 0.78 1.722% * 0.6904% (0.45 0.16 0.62) = 0.067% QG1 VAL 80 - QD2 LEU 74 5.72 +/- 1.54 2.722% * 0.1166% (0.59 0.02 0.02) = 0.018% QG1 VAL 47 - QD2 LEU 74 7.22 +/- 1.62 1.437% * 0.0891% (0.45 0.02 0.02) = 0.007% QG2 ILE 100 - QD2 LEU 74 8.05 +/- 2.12 1.447% * 0.0291% (0.15 0.02 0.02) = 0.002% QG2 VAL 125 - QD2 LEU 74 21.05 +/- 7.28 0.372% * 0.0974% (0.50 0.02 0.02) = 0.002% QG2 VAL 87 - QD2 LEU 43 10.81 +/- 1.45 0.251% * 0.0967% (0.49 0.02 0.02) = 0.001% QG2 VAL 125 - QD2 LEU 43 19.71 +/- 7.16 0.156% * 0.0967% (0.49 0.02 0.02) = 0.001% QG2 VAL 87 - QD2 LEU 74 13.21 +/- 1.93 0.146% * 0.0974% (0.50 0.02 0.02) = 0.001% QG2 ILE 100 - QD2 LEU 43 9.34 +/- 1.30 0.379% * 0.0289% (0.15 0.02 0.02) = 0.001% HG3 LYS+ 117 - QD2 LEU 43 18.37 +/- 6.42 0.131% * 0.0702% (0.36 0.02 0.02) = 0.001% QD1 LEU 90 - QD2 LEU 43 11.46 +/- 2.58 0.281% * 0.0258% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 117 - QD2 LEU 74 20.32 +/- 6.48 0.083% * 0.0707% (0.36 0.02 0.02) = 0.000% QD1 LEU 90 - QD2 LEU 74 14.27 +/- 2.89 0.128% * 0.0260% (0.13 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 2687 (0.48, 1.62, 25.63 ppm): 2 chemical-shift based assignments, quality = 0.94, support = 5.1, residual support = 199.7: * O T QD2 LEU 43 - HG LEU 43 2.11 +/- 0.02 91.057% * 96.9609% (0.94 10.0 10.00 5.11 200.30) = 99.693% kept T QD2 LEU 74 - HG LEU 43 5.53 +/- 1.55 8.943% * 3.0391% (0.33 1.0 10.00 0.18 0.02) = 0.307% kept Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 2688 (0.47, 0.46, 25.58 ppm): 2 diagonal assignments: * QD2 LEU 74 - QD2 LEU 74 (0.77) kept QD2 LEU 43 - QD2 LEU 43 (0.34) kept Peak 2691 (-0.06, 0.47, 25.59 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2692 (-0.11, 1.62, 25.65 ppm): 1 chemical-shift based assignment, quality = 0.975, support = 5.27, residual support = 200.3: * O T QD1 LEU 43 - HG LEU 43 2.12 +/- 0.01 100.000% *100.0000% (0.98 10.0 10.00 5.27 200.30) = 100.000% kept Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 2693 (8.60, 0.89, 25.32 ppm): 12 chemical-shift based assignments, quality = 0.0687, support = 1.82, residual support = 1.74: HN LYS+ 20 - QD1 LEU 17 4.52 +/- 1.10 51.231% * 67.9184% (0.06 1.88 1.80) = 96.890% kept HN THR 39 - HG3 LYS+ 117 23.32 +/- 8.23 5.551% * 6.6950% (0.52 0.02 0.02) = 1.035% kept HN LYS+ 20 - HG3 LYS+ 117 21.44 +/- 7.84 2.789% * 9.5535% (0.75 0.02 0.02) = 0.742% kept HN VAL 80 - HG3 LYS+ 117 25.01 +/- 9.01 2.970% * 6.3051% (0.49 0.02 0.02) = 0.522% kept HN LYS+ 20 - QD1 LEU 90 10.95 +/- 2.77 8.906% * 1.2049% (0.09 0.02 0.02) = 0.299% kept HN VAL 80 - QD1 LEU 17 9.76 +/- 1.80 10.695% * 0.4765% (0.04 0.02 0.02) = 0.142% kept HN THR 39 - QD1 LEU 17 9.36 +/- 2.16 9.116% * 0.5060% (0.04 0.02 0.02) = 0.128% kept HN VAL 73 - HG3 LYS+ 117 26.40 +/- 6.02 0.629% * 4.7442% (0.37 0.02 0.02) = 0.083% HN VAL 80 - QD1 LEU 90 14.10 +/- 3.57 3.677% * 0.7952% (0.06 0.02 0.02) = 0.081% HN THR 39 - QD1 LEU 90 15.25 +/- 3.50 2.118% * 0.8444% (0.07 0.02 0.02) = 0.050% HN VAL 73 - QD1 LEU 17 14.95 +/- 1.63 1.580% * 0.3585% (0.03 0.02 0.02) = 0.016% HN VAL 73 - QD1 LEU 90 21.37 +/- 3.53 0.737% * 0.5983% (0.05 0.02 0.02) = 0.012% Distance limit 3.42 A violated in 4 structures by 0.95 A, kept. Not enough quality. Peak unassigned. Peak 2694 (7.84, 1.40, 25.25 ppm): 3 chemical-shift based assignments, quality = 0.0613, support = 0.02, residual support = 0.02: HN LYS+ 63 - HG3 LYS+ 113 18.74 +/- 8.52 50.958% * 54.9068% (0.07 0.02 0.02) = 72.324% kept HD22 ASN 89 - HG3 LYS+ 113 26.43 +/- 9.25 29.320% * 18.8964% (0.03 0.02 0.02) = 14.321% kept HN THR 38 - HG3 LYS+ 113 25.29 +/- 8.49 19.722% * 26.1968% (0.03 0.02 0.02) = 13.355% kept Reference assignment not found: HN LYS+ 55 - HG3 LYS+ 55 Distance limit 3.91 A violated in 19 structures by 10.54 A, eliminated. Peak unassigned. Peak 2695 (4.04, 0.90, 25.23 ppm): 18 chemical-shift based assignments, quality = 0.149, support = 1.32, residual support = 1.37: T HB3 SER 85 - QD1 LEU 17 7.48 +/- 1.91 13.878% * 43.8861% (0.10 10.00 1.72 1.91) = 71.247% kept T HB3 SER 49 - HG3 LYS+ 117 19.31 +/- 8.70 5.814% * 18.5636% (0.24 10.00 0.29 0.02) = 12.625% kept T HB2 SER 49 - HG3 LYS+ 117 19.65 +/- 8.63 3.251% * 27.2874% (0.22 10.00 0.46 0.02) = 10.376% kept T HB3 SER 85 - HG3 LYS+ 117 23.26 +/-10.56 5.267% * 4.3842% (0.83 10.00 0.02 0.02) = 2.701% kept T HB3 SER 49 - QD1 LEU 17 8.49 +/- 2.41 10.827% * 0.6088% (0.03 10.00 0.08 0.02) = 0.771% kept T HB THR 38 - HG3 LYS+ 117 22.65 +/- 9.44 2.754% * 2.1293% (0.40 10.00 0.02 0.02) = 0.686% kept T HB2 SER 49 - QD1 LEU 17 9.58 +/- 2.30 7.051% * 0.5728% (0.03 10.00 0.08 0.02) = 0.472% kept T HB THR 38 - QD1 LEU 17 7.70 +/- 1.68 12.524% * 0.2472% (0.05 10.00 0.02 0.02) = 0.362% kept T HA VAL 125 - HG3 LYS+ 117 17.47 +/- 3.69 1.998% * 1.4659% (0.28 10.00 0.02 0.02) = 0.343% kept T HA VAL 13 - QD1 LEU 90 12.42 +/- 3.67 6.638% * 0.3064% (0.06 10.00 0.02 0.02) = 0.238% kept HB3 SER 85 - QD1 LEU 90 9.85 +/- 2.97 10.162% * 0.0754% (0.14 1.00 0.02 0.02) = 0.090% HB THR 38 - QD1 LEU 90 12.63 +/- 3.51 6.251% * 0.0366% (0.07 1.00 0.02 0.02) = 0.027% T HA VAL 125 - QD1 LEU 17 22.20 +/- 7.53 0.858% * 0.1702% (0.03 10.00 0.02 0.02) = 0.017% HA VAL 13 - HG3 LYS+ 117 23.72 +/- 7.94 0.679% * 0.1782% (0.34 1.00 0.02 0.02) = 0.014% HA VAL 13 - QD1 LEU 17 11.23 +/- 1.25 4.280% * 0.0207% (0.04 1.00 0.02 0.02) = 0.010% HA VAL 125 - QD1 LEU 90 24.34 +/-10.12 2.623% * 0.0252% (0.05 1.00 0.02 0.02) = 0.008% HB3 SER 49 - QD1 LEU 90 16.10 +/- 4.05 2.790% * 0.0216% (0.04 1.00 0.02 0.02) = 0.007% HB2 SER 49 - QD1 LEU 90 17.07 +/- 4.13 2.354% * 0.0204% (0.04 1.00 0.02 0.02) = 0.006% Distance limit 3.49 A violated in 14 structures by 2.11 A, kept. Not enough quality. Peak unassigned. Peak 2698 (2.27, 0.90, 25.33 ppm): 36 chemical-shift based assignments, quality = 0.738, support = 0.998, residual support = 4.3: O HB3 LYS+ 117 - HG3 LYS+ 117 2.78 +/- 0.27 41.128% * 93.1683% (0.74 10.0 1.00 1.00 4.31) = 99.815% kept T HG2 PRO 112 - HG3 LYS+ 117 14.07 +/- 3.59 1.200% * 1.8283% (0.73 1.0 10.00 0.02 0.02) = 0.057% T HG2 PRO 112 - QD1 LEU 17 13.98 +/- 5.61 9.871% * 0.1389% (0.06 1.0 10.00 0.02 0.02) = 0.036% T HB3 PRO 112 - HG3 LYS+ 117 14.16 +/- 2.78 0.625% * 1.7443% (0.69 1.0 10.00 0.02 0.02) = 0.028% T HB VAL 80 - HG3 LYS+ 117 23.45 +/- 9.22 0.401% * 1.8800% (0.75 1.0 10.00 0.02 0.02) = 0.020% T HB VAL 80 - QD1 LEU 17 7.43 +/- 1.53 4.306% * 0.1428% (0.06 1.0 10.00 0.02 0.02) = 0.016% T HB3 PRO 112 - QD1 LEU 17 14.64 +/- 5.48 2.449% * 0.1325% (0.05 1.0 10.00 0.02 0.02) = 0.008% HG3 GLU- 54 - HG3 LYS+ 117 19.49 +/- 8.50 1.765% * 0.1570% (0.62 1.0 1.00 0.02 0.02) = 0.007% HG3 GLU- 107 - HG3 LYS+ 117 18.81 +/- 6.76 0.622% * 0.1437% (0.57 1.0 1.00 0.02 0.02) = 0.002% HG2 PRO 112 - QD1 LEU 90 20.33 +/- 7.26 2.703% * 0.0193% (0.08 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 112 - QD1 LEU 90 20.74 +/- 7.41 2.117% * 0.0184% (0.07 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 10 - QD1 LEU 90 11.04 +/- 6.07 8.279% * 0.0039% (0.02 1.0 1.00 0.02 0.02) = 0.001% HB3 ASN 15 - HG3 LYS+ 117 22.71 +/- 8.52 0.455% * 0.0580% (0.23 1.0 1.00 0.02 0.02) = 0.001% HB3 ASN 15 - QD1 LEU 90 10.00 +/- 4.07 4.068% * 0.0061% (0.02 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 44 - HG3 LYS+ 117 21.77 +/- 6.24 0.233% * 0.0989% (0.39 1.0 1.00 0.02 0.02) = 0.001% HB VAL 80 - QD1 LEU 90 11.98 +/- 3.39 1.106% * 0.0198% (0.08 1.0 1.00 0.02 0.02) = 0.001% HG3 GLN 16 - HG3 LYS+ 117 19.74 +/- 7.03 0.633% * 0.0329% (0.13 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 75 - HG3 LYS+ 117 28.37 +/- 7.23 0.109% * 0.1863% (0.74 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 45 - HG3 LYS+ 117 21.10 +/- 7.53 0.629% * 0.0254% (0.10 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 16 - QD1 LEU 17 6.13 +/- 0.99 5.160% * 0.0025% (0.01 1.0 1.00 0.02 31.40) = 0.000% HG3 GLU- 107 - QD1 LEU 17 16.22 +/- 4.96 1.100% * 0.0109% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB3 ASN 15 - QD1 LEU 17 7.28 +/- 0.71 2.634% * 0.0044% (0.02 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 107 - QD1 LEU 90 21.46 +/- 6.45 0.672% * 0.0151% (0.06 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 10 - HG3 LYS+ 117 25.66 +/-10.09 0.272% * 0.0372% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - QD1 LEU 17 11.10 +/- 2.38 1.047% * 0.0075% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 117 - QD1 LEU 90 22.17 +/- 7.73 0.298% * 0.0196% (0.08 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 54 - QD1 LEU 17 13.23 +/- 2.33 0.483% * 0.0119% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 117 - QD1 LEU 17 17.46 +/- 6.31 0.392% * 0.0142% (0.06 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 75 - QD1 LEU 17 15.34 +/- 2.05 0.349% * 0.0142% (0.06 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 10 - QD1 LEU 17 11.21 +/- 2.56 1.732% * 0.0028% (0.01 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 16 - QD1 LEU 90 11.64 +/- 3.10 1.016% * 0.0035% (0.01 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 54 - QD1 LEU 90 19.52 +/- 3.82 0.200% * 0.0165% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 45 - QD1 LEU 17 10.50 +/- 2.28 1.339% * 0.0019% (0.01 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 75 - QD1 LEU 90 20.89 +/- 4.01 0.125% * 0.0196% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - QD1 LEU 90 19.18 +/- 3.04 0.181% * 0.0104% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 45 - QD1 LEU 90 18.00 +/- 3.45 0.298% * 0.0027% (0.01 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 2699 (1.95, 1.94, 25.25 ppm): 1 diagonal assignment: * HG3 PRO 31 - HG3 PRO 31 (0.86) kept Peak 2700 (1.95, 1.77, 25.39 ppm): 28 chemical-shift based assignments, quality = 0.663, support = 3.97, residual support = 44.7: * O T HG3 PRO 31 - HG2 PRO 31 1.75 +/- 0.00 87.350% * 91.3865% (0.66 10.0 10.00 3.97 44.69) = 99.964% kept T HB3 LYS+ 55 - HG3 LYS+ 63 14.53 +/- 4.09 1.427% * 0.9278% (0.67 1.0 10.00 0.02 0.02) = 0.017% T HB3 LYS+ 55 - HG2 PRO 31 13.69 +/- 3.15 0.410% * 0.8839% (0.64 1.0 10.00 0.02 0.02) = 0.005% T HB2 PRO 86 - HG2 PRO 31 13.27 +/- 6.49 0.825% * 0.2269% (0.16 1.0 10.00 0.02 0.02) = 0.002% HB VAL 13 - HG2 PRO 31 9.16 +/- 2.63 1.605% * 0.1010% (0.73 1.0 1.00 0.02 0.02) = 0.002% T HB2 PRO 35 - HG2 PRO 31 16.72 +/- 0.82 0.103% * 1.0167% (0.74 1.0 10.00 0.02 0.02) = 0.001% HB3 GLU- 56 - HG2 PRO 31 17.08 +/- 5.59 2.516% * 0.0382% (0.28 1.0 1.00 0.02 0.02) = 0.001% T HB2 PRO 35 - HG3 LYS+ 63 21.78 +/- 3.66 0.086% * 1.0672% (0.77 1.0 10.00 0.02 0.02) = 0.001% T HB2 PRO 116 - HG3 LYS+ 63 21.11 +/- 7.60 0.192% * 0.4014% (0.29 1.0 10.00 0.02 0.02) = 0.001% T HB2 GLU- 75 - HG3 LYS+ 63 17.61 +/- 2.19 0.099% * 0.7347% (0.53 1.0 10.00 0.02 0.02) = 0.001% HB3 GLU- 109 - HG2 PRO 31 20.26 +/- 7.37 0.724% * 0.0964% (0.70 1.0 1.00 0.02 0.02) = 0.001% T HB2 PRO 116 - HG2 PRO 31 22.57 +/- 8.99 0.148% * 0.3824% (0.28 1.0 10.00 0.02 0.02) = 0.001% HB3 GLU- 56 - HG3 LYS+ 63 14.28 +/- 5.28 1.313% * 0.0401% (0.29 1.0 1.00 0.02 0.02) = 0.001% T HG3 PRO 31 - HG3 LYS+ 63 24.16 +/- 3.32 0.046% * 0.9592% (0.70 1.0 10.00 0.02 0.02) = 0.001% HB2 GLU- 10 - HG2 PRO 31 10.03 +/- 3.06 1.096% * 0.0382% (0.28 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 112 - HG2 PRO 31 18.62 +/- 7.16 0.676% * 0.0417% (0.30 1.0 1.00 0.02 0.02) = 0.000% T HB2 GLU- 75 - HG2 PRO 31 25.39 +/- 2.18 0.033% * 0.7000% (0.51 1.0 10.00 0.02 0.02) = 0.000% HG3 PRO 116 - HG2 PRO 31 21.78 +/- 8.42 0.215% * 0.1017% (0.74 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 116 - HG3 LYS+ 63 20.11 +/- 7.50 0.176% * 0.1067% (0.77 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HG3 LYS+ 63 14.19 +/- 2.63 0.225% * 0.0606% (0.44 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HG3 LYS+ 63 18.45 +/- 6.12 0.266% * 0.0438% (0.32 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HG3 LYS+ 63 18.53 +/- 5.34 0.182% * 0.0521% (0.38 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 109 - HG3 LYS+ 63 22.46 +/- 4.74 0.072% * 0.1012% (0.73 1.0 1.00 0.02 0.02) = 0.000% T HB2 PRO 86 - HG3 LYS+ 63 27.17 +/- 3.29 0.027% * 0.2381% (0.17 1.0 10.00 0.02 0.02) = 0.000% HG3 PRO 104 - HG2 PRO 31 23.29 +/- 5.32 0.087% * 0.0496% (0.36 1.0 1.00 0.02 0.02) = 0.000% HB VAL 13 - HG3 LYS+ 63 27.17 +/- 4.82 0.032% * 0.1060% (0.77 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HG2 PRO 31 25.14 +/- 2.53 0.037% * 0.0577% (0.42 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 10 - HG3 LYS+ 63 27.22 +/- 3.89 0.029% * 0.0401% (0.29 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.65 A violated in 0 structures by 0.00 A, kept. Peak 2701 (1.78, 1.77, 25.44 ppm): 2 diagonal assignments: * HG3 LYS+ 63 - HG3 LYS+ 63 (0.61) kept HG2 PRO 31 - HG2 PRO 31 (0.54) kept Peak 2702 (1.72, 0.82, 25.52 ppm): 8 chemical-shift based assignments, quality = 0.41, support = 2.19, residual support = 20.0: HB2 GLN 16 - QD2 LEU 17 4.80 +/- 0.97 18.213% * 83.7096% (0.68 1.0 3.05 31.40) = 57.947% kept O HB2 LYS+ 117 - HG2 LYS+ 117 2.73 +/- 0.27 70.861% * 15.5910% (0.04 10.0 1.00 4.31) = 41.992% kept HB ILE 48 - QD2 LEU 17 8.81 +/- 2.09 3.163% * 0.2103% (0.26 1.0 0.02 0.02) = 0.025% HB3 LEU 23 - QD2 LEU 17 8.18 +/- 2.30 4.524% * 0.1397% (0.17 1.0 0.02 0.02) = 0.024% HB2 LYS+ 117 - QD2 LEU 17 15.70 +/- 5.80 1.233% * 0.1247% (0.15 1.0 0.02 0.02) = 0.006% HB2 GLN 16 - HG2 LYS+ 117 19.66 +/- 7.63 0.548% * 0.1373% (0.17 1.0 0.02 0.02) = 0.003% HB ILE 48 - HG2 LYS+ 117 19.23 +/- 7.60 1.014% * 0.0526% (0.07 1.0 0.02 0.02) = 0.002% HB3 LEU 23 - HG2 LYS+ 117 20.21 +/- 6.65 0.444% * 0.0349% (0.04 1.0 0.02 0.02) = 0.001% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 2705 (0.73, 3.44, 66.58 ppm): 18 chemical-shift based assignments, quality = 0.583, support = 3.84, residual support = 56.1: * O QG1 VAL 40 - HA VAL 40 2.61 +/- 0.23 36.118% * 73.2514% (0.58 10.0 4.00 59.93) = 91.894% kept QG2 ILE 48 - HA VAL 62 5.10 +/- 1.45 12.145% * 9.4755% (0.57 1.0 2.65 20.81) = 3.997% kept HG3 LYS+ 44 - HA VAL 40 4.77 +/- 0.90 7.359% * 7.7848% (0.49 1.0 2.54 3.35) = 1.990% kept QG2 VAL 65 - HA VAL 62 5.13 +/- 1.84 13.262% * 2.6568% (0.85 1.0 0.50 0.16) = 1.224% kept HG3 LYS+ 44 - HA VAL 62 7.32 +/- 1.85 2.347% * 4.9726% (0.71 1.0 1.11 1.13) = 0.405% kept HG LEU 74 - HA VAL 40 4.29 +/- 1.41 14.559% * 0.7591% (0.42 1.0 0.28 38.50) = 0.384% kept HG3 LYS+ 66 - HA VAL 62 6.79 +/- 2.43 6.068% * 0.4108% (0.71 1.0 0.09 0.02) = 0.087% QD1 ILE 68 - HA VAL 62 9.88 +/- 2.15 1.029% * 0.1075% (0.86 1.0 0.02 0.02) = 0.004% QG1 VAL 40 - HA VAL 62 9.41 +/- 1.92 0.931% * 0.1073% (0.85 1.0 0.02 0.02) = 0.003% QD1 ILE 68 - HA VAL 40 8.93 +/- 1.24 1.151% * 0.0734% (0.58 1.0 0.02 0.02) = 0.003% HG3 LYS+ 66 - HA VAL 40 9.34 +/- 1.27 1.222% * 0.0613% (0.49 1.0 0.02 0.02) = 0.003% QG2 VAL 65 - HA VAL 40 9.84 +/- 1.76 0.962% * 0.0728% (0.58 1.0 0.02 0.02) = 0.002% HG LEU 74 - HA VAL 62 11.56 +/- 2.81 0.634% * 0.0781% (0.62 1.0 0.02 0.02) = 0.002% QG2 ILE 101 - HA VAL 62 11.29 +/- 2.58 0.680% * 0.0563% (0.45 1.0 0.02 0.02) = 0.001% QG2 ILE 48 - HA VAL 40 11.60 +/- 0.56 0.428% * 0.0488% (0.39 1.0 0.02 0.02) = 0.001% QG2 THR 96 - HA VAL 40 10.53 +/- 1.38 0.648% * 0.0183% (0.15 1.0 0.02 0.02) = 0.000% QG2 ILE 101 - HA VAL 40 13.79 +/- 1.19 0.265% * 0.0385% (0.31 1.0 0.02 0.02) = 0.000% QG2 THR 96 - HA VAL 62 15.57 +/- 1.84 0.192% * 0.0268% (0.21 1.0 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 2706 (0.69, 1.77, 25.28 ppm): 18 chemical-shift based assignments, quality = 0.536, support = 0.774, residual support = 14.8: QG1 VAL 62 - HG3 LYS+ 63 3.94 +/- 1.00 44.697% * 14.4824% (0.50 0.60 32.53) = 45.009% kept QG1 VAL 65 - HG3 LYS+ 63 6.05 +/- 1.65 20.307% * 27.1627% (0.50 1.13 0.33) = 38.352% kept QG2 ILE 48 - HG3 LYS+ 63 7.53 +/- 1.10 9.652% * 13.5710% (0.77 0.37 0.02) = 9.108% kept QD1 ILE 19 - HG2 PRO 31 10.51 +/- 1.05 2.914% * 19.8258% (0.76 0.54 0.38) = 4.017% kept HG12 ILE 19 - HG2 PRO 31 11.56 +/- 1.73 2.206% * 16.9281% (0.76 0.46 0.38) = 2.597% kept * QG2 VAL 94 - HG2 PRO 31 8.97 +/- 2.60 6.940% * 0.7384% (0.76 0.02 0.02) = 0.356% kept QG2 ILE 101 - HG3 LYS+ 63 13.27 +/- 2.93 2.165% * 0.6229% (0.64 0.02 0.02) = 0.094% QG2 ILE 48 - HG2 PRO 31 14.34 +/- 2.28 1.655% * 0.7371% (0.76 0.02 0.02) = 0.085% QG2 ILE 68 - HG3 LYS+ 63 13.64 +/- 1.91 1.359% * 0.7405% (0.77 0.02 0.02) = 0.070% QD1 ILE 19 - HG3 LYS+ 63 15.88 +/- 2.16 1.187% * 0.7340% (0.76 0.02 0.02) = 0.061% QG2 ILE 101 - HG2 PRO 31 14.90 +/- 2.18 1.280% * 0.6211% (0.64 0.02 0.02) = 0.055% HG12 ILE 19 - HG3 LYS+ 63 18.60 +/- 2.93 0.760% * 0.7389% (0.76 0.02 0.02) = 0.039% QG1 VAL 65 - HG2 PRO 31 16.09 +/- 1.90 1.126% * 0.4776% (0.49 0.02 0.02) = 0.037% QG2 THR 96 - HG2 PRO 31 13.63 +/- 2.28 1.554% * 0.3310% (0.34 0.02 0.02) = 0.036% QG2 ILE 68 - HG2 PRO 31 18.98 +/- 1.41 0.485% * 0.7384% (0.76 0.02 0.02) = 0.025% QG2 VAL 94 - HG3 LYS+ 63 20.01 +/- 2.23 0.471% * 0.7405% (0.77 0.02 0.02) = 0.024% QG1 VAL 62 - HG2 PRO 31 18.36 +/- 2.34 0.659% * 0.4776% (0.49 0.02 0.02) = 0.022% QG2 THR 96 - HG3 LYS+ 63 18.39 +/- 1.71 0.582% * 0.3320% (0.34 0.02 0.02) = 0.013% Distance limit 3.89 A violated in 0 structures by 0.21 A, kept. Peak 2708 (8.96, 1.03, 24.99 ppm): 6 chemical-shift based assignments, quality = 0.718, support = 3.08, residual support = 17.7: HN MET 97 - HG3 LYS+ 20 4.15 +/- 1.03 30.864% * 26.8523% (0.97 2.10 13.24) = 44.435% kept * HN PHE 21 - HG3 LYS+ 20 4.02 +/- 0.86 33.180% * 15.9172% (0.27 4.38 6.60) = 28.317% kept HN ILE 19 - HG3 LYS+ 20 6.99 +/- 0.90 8.452% * 46.7627% (0.88 3.99 46.43) = 21.191% kept HN ARG+ 22 - HG3 LYS+ 20 6.15 +/- 1.18 9.341% * 6.1153% (0.44 1.04 0.45) = 3.063% kept HN THR 96 - HG3 LYS+ 20 5.99 +/- 1.11 13.267% * 4.1260% (0.37 0.84 3.14) = 2.935% kept HN LEU 17 - HG3 LYS+ 20 8.72 +/- 1.81 4.896% * 0.2266% (0.85 0.02 1.80) = 0.059% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 2709 (8.83, 1.45, 25.03 ppm): 6 chemical-shift based assignments, quality = 0.959, support = 5.56, residual support = 58.1: * HN LYS+ 60 - HG3 LYS+ 60 2.40 +/- 0.60 84.940% * 92.7368% (0.96 5.60 58.44) = 99.375% kept HN LYS+ 60 - HG3 LYS+ 113 16.00 +/- 8.69 7.582% * 6.3274% (0.69 0.53 0.02) = 0.605% kept HN ASN 57 - HG3 LYS+ 113 15.38 +/- 8.17 4.535% * 0.1828% (0.53 0.02 0.02) = 0.010% HN ASN 57 - HG3 LYS+ 60 9.83 +/- 1.80 2.102% * 0.2555% (0.74 0.02 0.02) = 0.007% HN LYS+ 32 - HG3 LYS+ 113 20.97 +/- 7.15 0.580% * 0.2075% (0.60 0.02 0.02) = 0.002% HN LYS+ 32 - HG3 LYS+ 60 20.42 +/- 2.49 0.261% * 0.2900% (0.84 0.02 0.02) = 0.001% Distance limit 4.08 A violated in 0 structures by 0.02 A, kept. Peak 2711 (8.32, 1.46, 24.97 ppm): 12 chemical-shift based assignments, quality = 0.518, support = 0.939, residual support = 0.647: HN GLY 114 - HG3 LYS+ 113 4.01 +/- 0.84 58.649% * 22.7249% (0.44 0.94 0.79) = 80.964% kept HN GLY 114 - HG3 LYS+ 60 16.79 +/- 7.56 4.524% * 55.4575% (0.93 1.08 0.02) = 15.242% kept HN GLU- 50 - HG3 LYS+ 60 12.21 +/- 1.40 2.868% * 17.4638% (0.58 0.55 0.02) = 3.042% kept HN GLU- 109 - HG3 LYS+ 113 12.20 +/- 2.92 6.348% * 0.5803% (0.07 0.15 0.02) = 0.224% kept HN GLU- 50 - HG3 LYS+ 113 17.46 +/- 7.36 9.749% * 0.3007% (0.27 0.02 0.02) = 0.178% kept HN VAL 99 - HG3 LYS+ 60 14.21 +/- 2.23 2.084% * 0.8758% (0.79 0.02 0.02) = 0.111% kept HN ALA 91 - HG3 LYS+ 113 26.17 +/- 9.91 10.567% * 0.1530% (0.14 0.02 0.02) = 0.098% HN ASN 76 - HG3 LYS+ 60 18.25 +/- 2.59 0.880% * 1.0485% (0.95 0.02 0.02) = 0.056% HN VAL 99 - HG3 LYS+ 113 17.34 +/- 5.75 2.085% * 0.4142% (0.38 0.02 0.02) = 0.052% HN GLU- 109 - HG3 LYS+ 60 18.55 +/- 4.86 1.619% * 0.1618% (0.15 0.02 0.02) = 0.016% HN ASN 76 - HG3 LYS+ 113 26.68 +/- 6.62 0.415% * 0.4958% (0.45 0.02 0.02) = 0.013% HN ALA 91 - HG3 LYS+ 60 28.62 +/- 1.98 0.213% * 0.3236% (0.29 0.02 0.02) = 0.004% Distance limit 4.09 A violated in 0 structures by 0.26 A, kept. Peak 2712 (4.79, 0.90, 24.99 ppm): 16 chemical-shift based assignments, quality = 0.0685, support = 3.36, residual support = 41.9: HA GLU- 18 - QD1 LEU 17 4.08 +/- 0.58 32.786% * 41.9948% (0.05 4.50 62.49) = 63.775% kept HB THR 39 - QG2 VAL 40 4.26 +/- 0.50 29.257% * 20.4081% (0.07 1.57 7.40) = 27.656% kept HA ASN 15 - QD1 LEU 17 7.24 +/- 0.80 5.874% * 29.4006% (0.22 0.69 0.02) = 7.999% kept HA ASN 15 - QD1 LEU 90 10.12 +/- 3.78 6.692% * 0.6109% (0.16 0.02 0.02) = 0.189% kept HA GLU- 18 - QD1 LEU 90 7.75 +/- 3.08 14.412% * 0.1348% (0.04 0.02 0.02) = 0.090% HA ASN 15 - HG3 LYS+ 117 22.35 +/- 8.07 0.814% * 1.8433% (0.49 0.02 0.02) = 0.069% HA LEU 23 - QD1 LEU 17 10.02 +/- 2.20 2.611% * 0.5343% (0.14 0.02 0.02) = 0.065% HA LEU 23 - QG2 VAL 40 14.15 +/- 0.91 0.795% * 0.8428% (0.22 0.02 0.02) = 0.031% HA ASN 15 - QG2 VAL 40 16.94 +/- 1.13 0.475% * 1.3351% (0.35 0.02 0.02) = 0.029% HA LEU 23 - HG3 LYS+ 117 19.80 +/- 5.53 0.542% * 1.1637% (0.31 0.02 0.02) = 0.029% HA GLU- 18 - QG2 VAL 40 12.19 +/- 0.94 1.277% * 0.2946% (0.08 0.02 0.02) = 0.017% HB THR 39 - QD1 LEU 17 11.40 +/- 1.99 2.090% * 0.1653% (0.04 0.02 0.02) = 0.016% HA GLU- 18 - HG3 LYS+ 117 21.73 +/- 8.63 0.663% * 0.4068% (0.11 0.02 0.02) = 0.012% HA LEU 23 - QD1 LEU 90 17.68 +/- 3.55 0.489% * 0.3857% (0.10 0.02 0.02) = 0.009% HB THR 39 - HG3 LYS+ 117 25.41 +/- 8.14 0.485% * 0.3600% (0.09 0.02 0.02) = 0.008% HB THR 39 - QD1 LEU 90 16.55 +/- 3.64 0.740% * 0.1193% (0.03 0.02 0.02) = 0.004% Distance limit 3.83 A violated in 0 structures by 0.02 A, kept. Peak 2713 (4.52, 1.41, 25.08 ppm): 5 chemical-shift based assignments, quality = 0.384, support = 0.02, residual support = 0.02: HA ALA 103 - HG3 LYS+ 113 15.12 +/- 6.75 29.041% * 26.1960% (0.43 0.02 0.02) = 36.212% kept HA LYS+ 55 - HG3 LYS+ 113 14.57 +/- 7.55 29.923% * 20.7905% (0.34 0.02 0.02) = 29.613% kept HB THR 46 - HG3 LYS+ 113 20.34 +/- 7.05 13.697% * 30.7413% (0.51 0.02 0.02) = 20.042% kept HA LEU 17 - HG3 LYS+ 113 20.49 +/- 7.13 20.442% * 10.5797% (0.17 0.02 0.02) = 10.295% kept HB THR 79 - HG3 LYS+ 113 28.08 +/- 7.72 6.897% * 11.6924% (0.19 0.02 0.02) = 3.839% kept Distance limit 3.87 A violated in 19 structures by 5.93 A, eliminated. Peak unassigned. Peak 2714 (4.50, 1.28, 25.06 ppm): 14 chemical-shift based assignments, quality = 0.151, support = 3.87, residual support = 41.3: * O HA LYS+ 32 - HG2 LYS+ 32 3.28 +/- 0.53 49.946% * 85.8733% (0.14 10.0 4.10 44.93) = 90.277% kept HB THR 79 - HG2 LYS+ 81 3.98 +/- 1.13 37.111% * 12.3944% (0.24 1.0 1.73 7.20) = 9.682% kept HB THR 46 - HG2 LYS+ 32 9.43 +/- 1.77 3.674% * 0.1800% (0.30 1.0 0.02 0.02) = 0.014% HA CYS 123 - HG2 LYS+ 81 31.86 +/-13.30 3.941% * 0.1147% (0.19 1.0 0.02 0.02) = 0.010% HA LYS+ 55 - HG2 LYS+ 32 14.05 +/- 3.63 1.323% * 0.2568% (0.43 1.0 0.02 0.02) = 0.007% HA SER 77 - HG2 LYS+ 81 11.20 +/- 1.41 1.355% * 0.1147% (0.19 1.0 0.02 0.02) = 0.003% HB THR 79 - HG2 LYS+ 32 17.13 +/- 2.08 0.476% * 0.2776% (0.46 1.0 0.02 0.02) = 0.003% HA CYS 123 - HG2 LYS+ 32 24.89 +/- 9.27 0.332% * 0.2228% (0.37 1.0 0.02 0.02) = 0.002% HB THR 46 - HG2 LYS+ 81 14.77 +/- 1.37 0.575% * 0.0927% (0.15 1.0 0.02 0.02) = 0.001% HA SER 77 - HG2 LYS+ 32 22.49 +/- 1.58 0.190% * 0.2228% (0.37 1.0 0.02 0.02) = 0.001% HA LYS+ 32 - HG2 LYS+ 81 17.50 +/- 2.24 0.444% * 0.0442% (0.07 1.0 0.02 0.02) = 0.000% HA LYS+ 55 - HG2 LYS+ 81 26.47 +/- 2.73 0.117% * 0.1322% (0.22 1.0 0.02 0.02) = 0.000% HA MET 126 - HG2 LYS+ 81 35.39 +/-14.33 0.378% * 0.0251% (0.04 1.0 0.02 0.02) = 0.000% HA MET 126 - HG2 LYS+ 32 29.05 +/- 9.57 0.137% * 0.0487% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.01 A, kept. Peak 2715 (4.38, 1.45, 25.03 ppm): 26 chemical-shift based assignments, quality = 0.884, support = 4.37, residual support = 57.1: * O HA LYS+ 60 - HG3 LYS+ 60 3.53 +/- 0.13 37.006% * 85.9783% (0.89 10.0 1.00 4.43 58.44) = 96.351% kept HB THR 61 - HG3 LYS+ 60 5.68 +/- 0.74 10.463% * 10.2194% (0.67 1.0 1.00 3.19 23.11) = 3.238% kept HA PRO 112 - HG3 LYS+ 113 5.86 +/- 0.76 9.998% * 1.1679% (0.15 1.0 1.00 1.57 4.33) = 0.354% kept T HA ALA 37 - HG3 LYS+ 113 27.43 +/- 8.79 0.271% * 0.6537% (0.68 1.0 10.00 0.02 0.02) = 0.005% HA SER 27 - HG3 LYS+ 113 18.26 +/- 5.99 2.670% * 0.0661% (0.69 1.0 1.00 0.02 0.02) = 0.005% HA ASN 57 - HG3 LYS+ 60 8.96 +/- 1.70 3.221% * 0.0490% (0.51 1.0 1.00 0.02 0.02) = 0.005% HA PRO 104 - HG3 LYS+ 113 14.50 +/- 5.45 6.247% * 0.0250% (0.26 1.0 1.00 0.02 0.02) = 0.005% HA TRP 51 - HG3 LYS+ 113 16.04 +/- 6.65 2.370% * 0.0598% (0.62 1.0 1.00 0.02 0.02) = 0.004% T HA ALA 37 - HG3 LYS+ 60 22.89 +/- 1.18 0.139% * 0.9129% (0.95 1.0 10.00 0.02 0.02) = 0.004% HA ALA 91 - HG3 LYS+ 113 27.32 +/-10.06 1.932% * 0.0644% (0.67 1.0 1.00 0.02 0.02) = 0.004% HA PRO 116 - HG3 LYS+ 60 19.15 +/- 8.12 7.471% * 0.0163% (0.17 1.0 1.00 0.02 0.02) = 0.004% HA LYS+ 60 - HG3 LYS+ 113 17.25 +/- 8.56 1.942% * 0.0616% (0.64 1.0 1.00 0.02 0.02) = 0.004% HA ASN 57 - HG3 LYS+ 113 15.75 +/- 8.47 3.045% * 0.0351% (0.37 1.0 1.00 0.02 0.02) = 0.003% HA PRO 104 - HG3 LYS+ 60 16.01 +/- 5.47 3.042% * 0.0350% (0.36 1.0 1.00 0.02 0.02) = 0.003% HA TRP 51 - HG3 LYS+ 60 11.97 +/- 1.22 1.077% * 0.0835% (0.87 1.0 1.00 0.02 0.02) = 0.003% HA SER 88 - HG3 LYS+ 113 25.89 +/- 9.42 0.839% * 0.0598% (0.62 1.0 1.00 0.02 0.02) = 0.002% HA PRO 112 - HG3 LYS+ 60 16.28 +/- 7.20 2.083% * 0.0207% (0.22 1.0 1.00 0.02 0.02) = 0.001% HB THR 61 - HG3 LYS+ 113 19.47 +/- 8.27 0.900% * 0.0458% (0.48 1.0 1.00 0.02 0.02) = 0.001% HA PRO 116 - HG3 LYS+ 113 9.64 +/- 1.64 3.122% * 0.0117% (0.12 1.0 1.00 0.02 0.02) = 0.001% HA SER 27 - HG3 LYS+ 60 18.50 +/- 2.38 0.331% * 0.0923% (0.96 1.0 1.00 0.02 0.02) = 0.001% HA2 GLY 26 - HG3 LYS+ 113 18.18 +/- 5.60 0.665% * 0.0378% (0.39 1.0 1.00 0.02 0.02) = 0.001% HA2 GLY 26 - HG3 LYS+ 60 17.67 +/- 2.96 0.463% * 0.0527% (0.55 1.0 1.00 0.02 0.02) = 0.001% HA THR 95 - HG3 LYS+ 113 23.42 +/- 7.55 0.408% * 0.0325% (0.34 1.0 1.00 0.02 0.02) = 0.000% HA THR 95 - HG3 LYS+ 60 22.41 +/- 1.62 0.153% * 0.0453% (0.47 1.0 1.00 0.02 0.02) = 0.000% HA SER 88 - HG3 LYS+ 60 28.66 +/- 2.67 0.076% * 0.0835% (0.87 1.0 1.00 0.02 0.02) = 0.000% HA ALA 91 - HG3 LYS+ 60 29.66 +/- 2.26 0.068% * 0.0899% (0.94 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.01 A, kept. Peak 2716 (4.36, 1.33, 25.04 ppm): 8 chemical-shift based assignments, quality = 0.0663, support = 0.02, residual support = 0.02: T HA SER 88 - HG3 LYS+ 81 16.50 +/- 2.81 15.283% * 19.0633% (0.03 10.00 0.02 0.02) = 32.383% kept HA ALA 37 - HG3 LYS+ 81 10.15 +/- 2.14 47.307% * 4.8477% (0.08 1.00 0.02 0.02) = 25.490% kept T HA SER 27 - HG3 LYS+ 81 23.43 +/- 2.22 4.881% * 45.0495% (0.07 10.00 0.02 0.02) = 24.442% kept HA ALA 91 - HG3 LYS+ 81 17.02 +/- 3.52 16.050% * 2.6428% (0.04 1.00 0.02 0.02) = 4.715% kept HA TRP 51 - HG3 LYS+ 81 21.35 +/- 1.29 5.819% * 6.2177% (0.10 1.00 0.02 0.02) = 4.021% kept HA2 GLY 26 - HG3 LYS+ 81 25.28 +/- 2.11 3.836% * 8.3930% (0.14 1.00 0.02 0.02) = 3.579% kept HB THR 61 - HG3 LYS+ 81 24.15 +/- 1.97 4.043% * 7.9042% (0.13 1.00 0.02 0.02) = 3.552% kept HA LYS+ 60 - HG3 LYS+ 81 27.12 +/- 1.58 2.781% * 5.8817% (0.10 1.00 0.02 0.02) = 1.818% kept Distance limit 3.53 A violated in 20 structures by 6.11 A, eliminated. Peak unassigned. Peak 2717 (4.30, 0.91, 25.09 ppm): 39 chemical-shift based assignments, quality = 0.263, support = 1.93, residual support = 19.3: HA ILE 29 - QD1 LEU 17 5.95 +/- 2.02 13.847% * 39.6606% (0.35 2.04 30.68) = 57.690% kept HA ARG+ 84 - QD1 LEU 17 7.20 +/- 1.52 7.668% * 17.2773% (0.13 2.32 6.28) = 13.918% kept HA VAL 94 - QD1 LEU 17 5.77 +/- 0.93 11.999% * 10.5259% (0.15 1.27 4.00) = 13.268% kept HA SER 85 - QD1 LEU 17 8.17 +/- 1.96 5.820% * 17.5951% (0.13 2.36 1.91) = 10.757% kept HA ALA 93 - QD1 LEU 17 8.62 +/- 1.52 5.686% * 3.2124% (0.25 0.23 0.02) = 1.919% kept HA ARG+ 84 - QG2 VAL 40 8.29 +/- 0.56 3.449% * 1.4236% (0.04 0.56 0.02) = 0.516% kept HA ASP- 36 - QD1 LEU 17 9.85 +/- 1.97 4.037% * 0.5349% (0.47 0.02 0.02) = 0.227% kept HB3 CYS 121 - HG3 LYS+ 117 10.62 +/- 2.73 2.735% * 0.6867% (0.61 0.02 0.02) = 0.197% kept HA ASP- 36 - HG3 LYS+ 117 24.96 +/-10.97 2.005% * 0.8966% (0.80 0.02 0.02) = 0.189% kept HA THR 106 - HG3 LYS+ 117 18.45 +/- 6.26 1.861% * 0.7794% (0.69 0.02 0.02) = 0.152% kept HA CYS 121 - HG3 LYS+ 117 11.16 +/- 1.91 1.642% * 0.8059% (0.72 0.02 0.02) = 0.139% kept HB3 CYS 121 - QD1 LEU 17 18.41 +/- 7.91 3.153% * 0.4097% (0.36 0.02 0.02) = 0.136% kept HA LEU 90 - QD1 LEU 17 10.00 +/- 2.34 3.692% * 0.3035% (0.27 0.02 0.02) = 0.118% kept HA CYS 121 - QD1 LEU 17 18.66 +/- 7.66 1.898% * 0.4808% (0.43 0.02 0.02) = 0.096% HA PRO 52 - HG3 LYS+ 117 18.12 +/- 7.87 2.763% * 0.2498% (0.22 0.02 0.02) = 0.073% HA VAL 122 - HG3 LYS+ 117 11.68 +/- 2.08 1.518% * 0.4374% (0.39 0.02 0.02) = 0.070% HA THR 106 - QD1 LEU 17 16.16 +/- 4.50 1.368% * 0.4650% (0.41 0.02 0.02) = 0.067% HA ALA 93 - HG3 LYS+ 117 24.88 +/- 9.70 1.340% * 0.4728% (0.42 0.02 0.02) = 0.067% HA GLU- 56 - HG3 LYS+ 117 18.47 +/- 9.22 4.350% * 0.1216% (0.11 0.02 0.02) = 0.056% HA SER 85 - HG3 LYS+ 117 23.93 +/-11.26 1.598% * 0.2498% (0.22 0.02 0.02) = 0.042% HA ILE 29 - HG3 LYS+ 117 19.62 +/- 6.73 0.608% * 0.6525% (0.58 0.02 0.02) = 0.042% HA VAL 122 - QD1 LEU 17 18.15 +/- 7.27 1.492% * 0.2609% (0.23 0.02 0.02) = 0.041% HA ASP- 36 - QG2 VAL 40 9.99 +/- 1.06 2.034% * 0.1812% (0.16 0.02 0.02) = 0.039% HA PRO 52 - QD1 LEU 17 10.04 +/- 1.65 2.289% * 0.1490% (0.13 0.02 0.02) = 0.036% HA LEU 90 - HG3 LYS+ 117 25.71 +/- 9.94 0.541% * 0.5087% (0.45 0.02 0.02) = 0.029% HA ARG+ 84 - HG3 LYS+ 117 23.56 +/-10.02 0.886% * 0.2498% (0.22 0.02 0.02) = 0.023% HA VAL 94 - HG3 LYS+ 117 23.18 +/- 9.06 0.651% * 0.2773% (0.25 0.02 0.02) = 0.019% HA ALA 93 - QG2 VAL 40 13.58 +/- 2.24 1.082% * 0.0955% (0.08 0.02 0.02) = 0.011% HA ILE 29 - QG2 VAL 40 14.12 +/- 0.93 0.710% * 0.1318% (0.12 0.02 0.02) = 0.010% HA GLU- 56 - QD1 LEU 17 13.43 +/- 2.44 1.283% * 0.0725% (0.06 0.02 0.02) = 0.010% HA VAL 94 - QG2 VAL 40 11.33 +/- 1.44 1.622% * 0.0560% (0.05 0.02 0.02) = 0.010% HA SER 85 - QG2 VAL 40 11.29 +/- 0.90 1.493% * 0.0505% (0.04 0.02 0.02) = 0.008% HA THR 106 - QG2 VAL 40 19.30 +/- 2.82 0.351% * 0.1575% (0.14 0.02 0.02) = 0.006% HA VAL 122 - QG2 VAL 40 23.04 +/- 7.22 0.594% * 0.0884% (0.08 0.02 0.02) = 0.006% HA CYS 121 - QG2 VAL 40 23.48 +/- 7.15 0.312% * 0.1628% (0.14 0.02 0.02) = 0.005% HA LEU 90 - QG2 VAL 40 16.46 +/- 2.04 0.484% * 0.1028% (0.09 0.02 0.02) = 0.005% HB3 CYS 121 - QG2 VAL 40 22.92 +/- 7.10 0.274% * 0.1388% (0.12 0.02 0.02) = 0.004% HA PRO 52 - QG2 VAL 40 16.84 +/- 0.76 0.409% * 0.0505% (0.04 0.02 0.02) = 0.002% HA GLU- 56 - QG2 VAL 40 17.45 +/- 2.57 0.452% * 0.0246% (0.02 0.02 0.02) = 0.001% Distance limit 3.50 A violated in 0 structures by 0.79 A, kept. Peak 2718 (4.27, 1.43, 25.01 ppm): 42 chemical-shift based assignments, quality = 0.474, support = 1.51, residual support = 5.39: HA GLU- 64 - HG3 LYS+ 60 5.54 +/- 1.67 14.864% * 24.1200% (0.48 1.74 5.12) = 44.026% kept HA PRO 59 - HG3 LYS+ 60 4.94 +/- 0.75 14.044% * 12.6601% (0.20 2.20 14.11) = 21.833% kept HA GLU- 56 - HG3 LYS+ 113 15.68 +/- 8.50 7.402% * 13.2732% (0.99 0.47 0.02) = 12.064% kept HA PRO 59 - HG3 LYS+ 113 15.17 +/- 8.71 6.805% * 13.3785% (0.41 1.13 0.25) = 11.179% kept HA LYS+ 108 - HG3 LYS+ 113 12.77 +/- 3.94 4.888% * 7.0435% (0.20 1.24 0.46) = 4.228% kept HA GLU- 107 - HG3 LYS+ 113 14.02 +/- 3.70 1.602% * 16.1676% (0.76 0.74 0.02) = 3.181% kept HA GLU- 64 - HG3 LYS+ 113 17.62 +/- 8.82 5.968% * 2.2761% (0.99 0.08 0.02) = 1.668% kept HB3 CYS 121 - HG3 LYS+ 113 13.37 +/- 3.28 1.461% * 1.5025% (0.37 0.14 0.16) = 0.270% kept HA THR 106 - HG3 LYS+ 113 13.97 +/- 4.10 3.125% * 0.6702% (0.28 0.08 0.02) = 0.257% kept HA ALA 11 - HG3 LYS+ 113 22.34 +/- 8.98 5.288% * 0.3717% (0.64 0.02 0.02) = 0.241% kept HA CYS 121 - HG3 LYS+ 113 14.17 +/- 3.19 1.138% * 0.9420% (0.25 0.13 0.16) = 0.132% kept HA GLU- 56 - HG3 LYS+ 60 10.71 +/- 2.82 3.807% * 0.2775% (0.48 0.02 0.02) = 0.130% kept HA PRO 52 - HG3 LYS+ 113 16.35 +/- 7.14 1.748% * 0.4984% (0.86 0.02 0.02) = 0.107% kept HA VAL 94 - HG3 LYS+ 113 22.97 +/- 8.16 1.642% * 0.4800% (0.83 0.02 0.02) = 0.097% HB3 SER 49 - HG3 LYS+ 113 18.71 +/- 7.87 6.000% * 0.1279% (0.22 0.02 0.02) = 0.094% HA GLU- 54 - HG3 LYS+ 113 16.38 +/- 8.09 5.793% * 0.1137% (0.20 0.02 0.02) = 0.081% HA VAL 122 - HG3 LYS+ 113 12.76 +/- 2.66 1.440% * 0.3717% (0.64 0.02 0.02) = 0.066% HA LEU 90 - HG3 LYS+ 113 25.64 +/- 9.83 1.573% * 0.3253% (0.56 0.02 0.02) = 0.063% HA ASN 119 - HG3 LYS+ 113 13.82 +/- 3.49 1.096% * 0.4391% (0.76 0.02 0.02) = 0.059% HA PRO 52 - HG3 LYS+ 60 13.05 +/- 2.48 1.072% * 0.2428% (0.42 0.02 0.02) = 0.032% HA ARG+ 84 - HG3 LYS+ 113 24.01 +/- 7.73 0.447% * 0.4984% (0.86 0.02 0.02) = 0.027% HA SER 85 - HG3 LYS+ 113 24.46 +/- 8.16 0.435% * 0.4984% (0.86 0.02 0.02) = 0.027% HA GLU- 10 - HG3 LYS+ 113 23.03 +/- 9.51 1.145% * 0.1137% (0.20 0.02 0.02) = 0.016% HA GLU- 75 - HG3 LYS+ 60 18.32 +/- 3.07 0.457% * 0.2744% (0.48 0.02 0.02) = 0.015% HA ASN 119 - HG3 LYS+ 60 22.19 +/- 7.25 0.435% * 0.2140% (0.37 0.02 0.02) = 0.011% HA VAL 122 - HG3 LYS+ 60 22.55 +/- 8.02 0.443% * 0.1811% (0.31 0.02 0.02) = 0.010% HA GLU- 107 - HG3 LYS+ 60 18.19 +/- 4.57 0.368% * 0.2140% (0.37 0.02 0.02) = 0.010% HA ASN 76 - HG3 LYS+ 60 17.73 +/- 2.29 0.374% * 0.2033% (0.35 0.02 0.02) = 0.009% HA GLU- 75 - HG3 LYS+ 113 26.02 +/- 6.49 0.127% * 0.5632% (0.98 0.02 0.02) = 0.009% HA CYS 121 - HG3 LYS+ 60 23.24 +/- 8.03 0.901% * 0.0698% (0.12 0.02 0.02) = 0.008% HA GLU- 54 - HG3 LYS+ 60 13.58 +/- 3.11 1.047% * 0.0554% (0.10 0.02 0.02) = 0.007% HA ASN 76 - HG3 LYS+ 113 26.24 +/- 6.74 0.126% * 0.4172% (0.72 0.02 0.02) = 0.006% HA THR 106 - HG3 LYS+ 60 17.72 +/- 5.04 0.563% * 0.0778% (0.13 0.02 0.02) = 0.005% HB3 SER 49 - HG3 LYS+ 60 13.07 +/- 1.52 0.701% * 0.0623% (0.11 0.02 0.02) = 0.005% HB3 CYS 121 - HG3 LYS+ 60 22.53 +/- 7.65 0.399% * 0.1051% (0.18 0.02 0.02) = 0.005% HA ARG+ 84 - HG3 LYS+ 60 22.72 +/- 1.50 0.144% * 0.2428% (0.42 0.02 0.02) = 0.004% HA VAL 94 - HG3 LYS+ 60 23.10 +/- 1.24 0.133% * 0.2338% (0.40 0.02 0.02) = 0.004% HA LYS+ 108 - HG3 LYS+ 60 18.58 +/- 5.23 0.500% * 0.0554% (0.10 0.02 0.02) = 0.003% HA ALA 11 - HG3 LYS+ 60 24.89 +/- 4.43 0.150% * 0.1811% (0.31 0.02 0.02) = 0.003% HA SER 85 - HG3 LYS+ 60 24.91 +/- 1.70 0.105% * 0.2428% (0.42 0.02 0.02) = 0.003% HA LEU 90 - HG3 LYS+ 60 28.09 +/- 2.29 0.075% * 0.1585% (0.27 0.02 0.02) = 0.001% HA GLU- 10 - HG3 LYS+ 60 25.47 +/- 4.75 0.172% * 0.0554% (0.10 0.02 0.02) = 0.001% Distance limit 3.46 A violated in 0 structures by 0.44 A, kept. Peak 2719 (3.44, 3.44, 66.51 ppm): 2 diagonal assignments: * HA VAL 62 - HA VAL 62 (0.95) kept HA VAL 40 - HA VAL 40 (0.28) kept Peak 2721 (2.96, 1.42, 25.07 ppm): 6 chemical-shift based assignments, quality = 0.192, support = 1.0, residual support = 2.0: O HE3 LYS+ 113 - HG3 LYS+ 113 3.23 +/- 0.57 87.814% * 99.1871% (0.19 10.0 1.00 2.00) = 99.984% kept HB2 PHE 21 - HG3 LYS+ 113 17.17 +/- 5.49 1.130% * 0.4186% (0.41 1.0 0.02 0.02) = 0.005% HE2 LYS+ 117 - HG3 LYS+ 113 14.30 +/- 2.60 2.083% * 0.1771% (0.17 1.0 0.02 0.02) = 0.004% HE3 LYS+ 113 - HG3 LYS+ 60 18.81 +/- 8.33 4.475% * 0.0543% (0.05 1.0 0.02 0.02) = 0.003% HE2 LYS+ 117 - HG3 LYS+ 60 19.77 +/- 7.71 3.234% * 0.0485% (0.05 1.0 0.02 0.02) = 0.002% HB2 PHE 21 - HG3 LYS+ 60 14.62 +/- 1.81 1.263% * 0.1145% (0.11 1.0 0.02 0.02) = 0.002% Distance limit 3.48 A violated in 0 structures by 0.12 A, kept. Not enough quality. Peak unassigned. Peak 2722 (2.92, 1.34, 25.00 ppm): 5 chemical-shift based assignments, quality = 0.131, support = 2.53, residual support = 78.6: * O HE3 LYS+ 81 - HG3 LYS+ 81 2.77 +/- 0.51 98.275% * 96.1015% (0.13 10.0 1.00 2.53 78.62) = 99.984% kept T HB2 HIS+ 98 - HG3 LYS+ 81 17.36 +/- 1.97 0.696% * 1.4724% (0.20 1.0 10.00 0.02 0.02) = 0.011% T HE3 LYS+ 60 - HG3 LYS+ 81 26.70 +/- 2.00 0.161% * 2.1388% (0.29 1.0 10.00 0.02 0.02) = 0.004% HB2 CYS 121 - HG3 LYS+ 81 29.98 +/-12.25 0.714% * 0.2069% (0.28 1.0 1.00 0.02 0.02) = 0.002% HB3 ASN 57 - HG3 LYS+ 81 27.22 +/- 2.67 0.155% * 0.0804% (0.11 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 2723 (2.90, 1.29, 24.93 ppm): 10 chemical-shift based assignments, quality = 0.546, support = 3.31, residual support = 78.6: * O HE3 LYS+ 81 - HG2 LYS+ 81 2.73 +/- 0.57 93.560% * 99.2842% (0.55 10.0 3.31 78.62) = 99.994% kept HB3 ASN 57 - HG2 LYS+ 32 16.03 +/- 3.29 1.457% * 0.1089% (0.60 1.0 0.02 0.02) = 0.002% HB2 CYS 121 - HG2 LYS+ 32 22.62 +/- 9.89 1.444% * 0.0618% (0.34 1.0 0.02 0.02) = 0.001% HB2 CYS 121 - HG2 LYS+ 81 29.88 +/-12.10 1.273% * 0.0563% (0.31 1.0 0.02 0.02) = 0.001% HB2 HIS+ 98 - HG2 LYS+ 32 16.46 +/- 1.79 0.609% * 0.0979% (0.54 1.0 0.02 0.02) = 0.001% HB2 HIS+ 98 - HG2 LYS+ 81 16.78 +/- 1.93 0.567% * 0.0892% (0.49 1.0 0.02 0.02) = 0.001% HE3 LYS+ 81 - HG2 LYS+ 32 19.38 +/- 2.66 0.398% * 0.1089% (0.60 1.0 0.02 0.02) = 0.000% HE3 LYS+ 60 - HG2 LYS+ 32 20.54 +/- 3.06 0.418% * 0.0489% (0.27 1.0 0.02 0.02) = 0.000% HB3 ASN 57 - HG2 LYS+ 81 26.88 +/- 2.57 0.140% * 0.0993% (0.55 1.0 0.02 0.02) = 0.000% HE3 LYS+ 60 - HG2 LYS+ 81 26.41 +/- 1.61 0.135% * 0.0446% (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 2727 (2.06, 3.43, 66.46 ppm): 24 chemical-shift based assignments, quality = 0.849, support = 2.31, residual support = 50.5: * O HB VAL 62 - HA VAL 62 2.45 +/- 0.29 77.813% * 98.1042% (0.85 10.0 2.31 50.56) = 99.897% kept HB3 GLU- 75 - HA VAL 40 7.49 +/- 0.99 6.309% * 1.1377% (0.19 1.0 1.01 13.03) = 0.094% HB2 GLU- 45 - HA VAL 62 7.45 +/- 1.86 4.192% * 0.0730% (0.63 1.0 0.02 19.70) = 0.004% HB ILE 101 - HA VAL 62 13.40 +/- 3.07 0.889% * 0.0888% (0.77 1.0 0.02 0.02) = 0.001% HD3 LYS+ 110 - HA VAL 62 19.25 +/- 5.65 2.211% * 0.0295% (0.26 1.0 0.02 0.02) = 0.001% HG2 PRO 112 - HA VAL 62 16.26 +/- 5.34 0.837% * 0.0772% (0.67 1.0 0.02 0.02) = 0.001% HB3 GLU- 75 - HA VAL 62 16.00 +/- 2.15 0.367% * 0.0901% (0.78 1.0 0.02 0.02) = 0.000% HB VAL 62 - HA VAL 40 10.68 +/- 2.69 1.340% * 0.0244% (0.21 1.0 0.02 0.02) = 0.000% HB2 GLU- 45 - HA VAL 40 10.02 +/- 0.57 1.349% * 0.0182% (0.16 1.0 0.02 0.02) = 0.000% HB2 LYS+ 110 - HA VAL 62 18.52 +/- 5.05 1.016% * 0.0237% (0.20 1.0 0.02 0.02) = 0.000% HB3 LYS+ 110 - HA VAL 62 18.66 +/- 5.34 0.905% * 0.0237% (0.20 1.0 0.02 0.02) = 0.000% HG2 GLN 16 - HA VAL 62 17.78 +/- 3.09 0.299% * 0.0517% (0.45 1.0 0.02 0.02) = 0.000% HB3 LYS+ 120 - HA VAL 62 24.26 +/- 6.37 0.177% * 0.0687% (0.60 1.0 0.02 0.02) = 0.000% HG3 PRO 86 - HA VAL 62 23.86 +/- 3.27 0.121% * 0.0602% (0.52 1.0 0.02 0.02) = 0.000% HB ILE 101 - HA VAL 40 15.96 +/- 1.09 0.325% * 0.0221% (0.19 1.0 0.02 0.02) = 0.000% HB VAL 125 - HA VAL 62 27.89 +/- 7.66 0.244% * 0.0186% (0.16 1.0 0.02 0.02) = 0.000% HG3 PRO 86 - HA VAL 40 17.09 +/- 1.72 0.300% * 0.0150% (0.13 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - HA VAL 40 20.59 +/- 4.85 0.182% * 0.0192% (0.17 1.0 0.02 0.02) = 0.000% HG2 GLN 16 - HA VAL 40 17.47 +/- 1.39 0.252% * 0.0129% (0.11 1.0 0.02 0.02) = 0.000% HD3 LYS+ 110 - HA VAL 40 23.03 +/- 6.53 0.259% * 0.0074% (0.06 1.0 0.02 0.02) = 0.000% HB3 LYS+ 120 - HA VAL 40 27.32 +/- 8.06 0.093% * 0.0171% (0.15 1.0 0.02 0.02) = 0.000% HB3 LYS+ 110 - HA VAL 40 22.63 +/- 5.73 0.210% * 0.0059% (0.05 1.0 0.02 0.02) = 0.000% HB2 LYS+ 110 - HA VAL 40 22.47 +/- 5.62 0.204% * 0.0059% (0.05 1.0 0.02 0.02) = 0.000% HB VAL 125 - HA VAL 40 30.53 +/- 9.98 0.107% * 0.0046% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 2739 (1.67, 1.43, 24.98 ppm): 18 chemical-shift based assignments, quality = 0.712, support = 0.02, residual support = 0.02: T HB ILE 100 - HG3 LYS+ 113 16.54 +/- 7.96 12.713% * 16.5288% (0.79 10.00 0.02 0.02) = 34.613% kept T HB3 MET 126 - HG3 LYS+ 113 20.79 +/- 5.48 6.973% * 19.5265% (0.93 10.00 0.02 0.02) = 22.428% kept T HG2 PRO 52 - HG3 LYS+ 113 15.65 +/- 6.79 7.077% * 11.6865% (0.56 10.00 0.02 0.02) = 13.623% kept T HB3 MET 126 - HG3 LYS+ 60 29.94 +/- 8.47 3.938% * 11.6799% (0.56 10.00 0.02 0.02) = 7.576% kept T HG2 PRO 52 - HG3 LYS+ 60 13.56 +/- 1.52 5.063% * 6.9904% (0.33 10.00 0.02 0.02) = 5.830% kept HD3 LYS+ 55 - HG3 LYS+ 113 14.70 +/- 6.68 11.148% * 1.7242% (0.82 1.00 0.02 0.02) = 3.166% kept T HG3 ARG+ 84 - HG3 LYS+ 113 26.12 +/- 8.04 1.358% * 11.6865% (0.56 10.00 0.02 0.02) = 2.614% kept HB3 LYS+ 66 - HG3 LYS+ 60 10.18 +/- 2.45 14.628% * 0.9436% (0.45 1.00 0.02 0.02) = 2.274% kept HB ILE 100 - HG3 LYS+ 60 10.43 +/- 3.16 13.450% * 0.9887% (0.47 1.00 0.02 0.02) = 2.190% kept HD3 LYS+ 55 - HG3 LYS+ 60 12.26 +/- 2.24 9.417% * 1.0313% (0.49 1.00 0.02 0.02) = 1.600% kept T HG3 ARG+ 84 - HG3 LYS+ 60 24.06 +/- 1.64 0.848% * 6.9904% (0.33 10.00 0.02 0.02) = 0.976% kept HB3 LYS+ 66 - HG3 LYS+ 113 19.81 +/- 6.98 2.402% * 1.5775% (0.75 1.00 0.02 0.02) = 0.624% kept HG13 ILE 19 - HG3 LYS+ 113 20.76 +/- 6.66 2.500% * 1.4989% (0.71 1.00 0.02 0.02) = 0.617% kept HB3 MET 97 - HG3 LYS+ 113 20.67 +/- 6.11 2.008% * 1.8512% (0.88 1.00 0.02 0.02) = 0.612% kept HB3 MET 97 - HG3 LYS+ 60 17.53 +/- 2.02 2.526% * 1.1073% (0.53 1.00 0.02 0.02) = 0.461% kept HG13 ILE 19 - HG3 LYS+ 60 17.47 +/- 1.06 2.329% * 0.8966% (0.43 1.00 0.02 0.02) = 0.344% kept HB3 LYS+ 81 - HG3 LYS+ 113 28.71 +/- 8.22 0.895% * 2.0596% (0.98 1.00 0.02 0.02) = 0.304% kept HB3 LYS+ 81 - HG3 LYS+ 60 25.34 +/- 1.53 0.726% * 1.2320% (0.59 1.00 0.02 0.02) = 0.147% kept Distance limit 2.40 A violated in 19 structures by 4.23 A, eliminated. Peak unassigned. Peak 2763 (1.43, 1.43, 24.98 ppm): 2 diagonal assignments: * HG3 LYS+ 113 - HG3 LYS+ 113 (0.95) kept HG3 LYS+ 60 - HG3 LYS+ 60 (0.11) kept Peak 2776 (1.15, 1.46, 25.00 ppm): 14 chemical-shift based assignments, quality = 0.784, support = 1.58, residual support = 11.9: HG3 PRO 59 - HG3 LYS+ 60 3.92 +/- 1.30 47.739% * 69.2206% (0.86 1.66 14.11) = 83.905% kept HG3 PRO 59 - HG3 LYS+ 113 15.02 +/- 9.25 24.405% * 25.3182% (0.42 1.23 0.25) = 15.689% kept HD3 LYS+ 111 - HG3 LYS+ 113 8.02 +/- 2.00 6.030% * 1.3146% (0.14 0.20 0.02) = 0.201% kept QG2 THR 106 - HG3 LYS+ 60 15.39 +/- 4.78 6.283% * 0.5072% (0.52 0.02 0.02) = 0.081% QG2 THR 106 - HG3 LYS+ 113 12.74 +/- 3.53 7.067% * 0.2501% (0.26 0.02 0.02) = 0.045% QB ALA 33 - HG3 LYS+ 113 20.01 +/- 7.78 2.702% * 0.4264% (0.44 0.02 0.02) = 0.029% HD3 LYS+ 111 - HG3 LYS+ 60 17.45 +/- 6.96 2.367% * 0.2680% (0.27 0.02 0.02) = 0.016% HB2 LEU 43 - HG3 LYS+ 60 13.75 +/- 1.48 0.804% * 0.6236% (0.64 0.02 0.02) = 0.013% QB ALA 33 - HG3 LYS+ 60 19.61 +/- 2.24 0.329% * 0.8646% (0.88 0.02 0.02) = 0.007% HB2 LEU 74 - HG3 LYS+ 60 14.99 +/- 2.15 0.661% * 0.2404% (0.25 0.02 0.02) = 0.004% HG3 LYS+ 32 - HG3 LYS+ 60 18.43 +/- 2.85 0.413% * 0.3618% (0.37 0.02 0.02) = 0.004% HB2 LEU 43 - HG3 LYS+ 113 20.25 +/- 6.42 0.358% * 0.3076% (0.31 0.02 0.02) = 0.003% HG3 LYS+ 32 - HG3 LYS+ 113 20.66 +/- 6.80 0.412% * 0.1784% (0.18 0.02 0.02) = 0.002% HB2 LEU 74 - HG3 LYS+ 113 22.57 +/- 6.68 0.430% * 0.1185% (0.12 0.02 0.02) = 0.001% Distance limit 2.58 A violated in 0 structures by 0.64 A, kept. Peak 2783 (1.04, 1.03, 24.97 ppm): 1 diagonal assignment: * HG3 LYS+ 20 - HG3 LYS+ 20 (0.96) kept Peak 2798 (0.87, 0.86, 25.07 ppm): 2 diagonal assignments: * QD1 LEU 90 - QD1 LEU 90 (0.94) kept HG2 LYS+ 117 - HG2 LYS+ 117 (0.06) kept Peak 2813 (0.42, 3.44, 66.50 ppm): 4 chemical-shift based assignments, quality = 0.425, support = 4.42, residual support = 20.8: * T QD1 ILE 48 - HA VAL 62 2.81 +/- 0.98 70.917% * 60.0564% (0.42 10.00 5.13 20.81) = 81.342% kept T HG12 ILE 48 - HA VAL 62 4.75 +/- 1.29 24.696% * 39.5221% (0.42 10.00 1.32 20.81) = 18.641% kept T QD1 ILE 48 - HA VAL 40 9.76 +/- 0.86 2.896% * 0.2108% (0.15 10.00 0.02 0.02) = 0.012% T HG12 ILE 48 - HA VAL 40 11.94 +/- 1.46 1.491% * 0.2108% (0.15 10.00 0.02 0.02) = 0.006% Distance limit 3.52 A violated in 1 structures by 0.14 A, kept. Peak 2824 (8.51, 0.93, 24.65 ppm): 6 chemical-shift based assignments, quality = 0.0322, support = 7.65, residual support = 62.4: * HN GLU- 18 - QD1 LEU 17 3.31 +/- 0.64 75.599% * 97.5670% (0.03 7.65 62.49) = 99.903% kept HN GLU- 10 - QD1 LEU 17 11.07 +/- 2.37 6.540% * 0.4299% (0.05 0.02 0.02) = 0.038% HN LYS+ 113 - QD1 LEU 17 15.14 +/- 5.45 14.789% * 0.1767% (0.02 0.02 0.02) = 0.035% HN GLU- 18 - QG2 VAL 40 11.83 +/- 0.95 1.947% * 0.5406% (0.07 0.02 0.02) = 0.014% HN GLU- 10 - QG2 VAL 40 19.49 +/- 2.19 0.459% * 0.9113% (0.12 0.02 0.02) = 0.006% HN LYS+ 113 - QG2 VAL 40 19.24 +/- 4.75 0.666% * 0.3746% (0.05 0.02 0.02) = 0.003% Distance limit 3.62 A violated in 0 structures by 0.09 A, kept. Peak 2826 (4.59, 1.48, 24.80 ppm): 6 chemical-shift based assignments, quality = 0.217, support = 3.74, residual support = 34.4: * O HA LYS+ 72 - HG3 LYS+ 72 2.56 +/- 0.44 97.705% * 99.6918% (0.22 10.0 3.74 34.39) = 99.999% kept HA LYS+ 78 - HG3 LYS+ 72 12.54 +/- 1.58 1.182% * 0.0610% (0.13 1.0 0.02 0.02) = 0.001% HA ASP- 25 - HG3 LYS+ 60 16.81 +/- 2.60 0.453% * 0.0536% (0.12 1.0 0.02 0.02) = 0.000% HA LYS+ 72 - HG3 LYS+ 60 19.20 +/- 2.48 0.287% * 0.0773% (0.17 1.0 0.02 0.02) = 0.000% HA ASP- 25 - HG3 LYS+ 72 23.38 +/- 2.08 0.222% * 0.0691% (0.15 1.0 0.02 0.02) = 0.000% HA LYS+ 78 - HG3 LYS+ 60 23.37 +/- 2.24 0.150% * 0.0473% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 2827 (4.54, 0.93, 24.69 ppm): 8 chemical-shift based assignments, quality = 0.199, support = 5.76, residual support = 111.5: * HA LEU 17 - QD1 LEU 17 2.94 +/- 0.56 64.592% * 92.1624% (0.20 5.85 113.82) = 97.914% kept HA LYS+ 78 - QG2 VAL 40 4.97 +/- 0.61 19.204% * 6.4990% (0.05 1.73 2.23) = 2.053% kept HB THR 46 - QD1 LEU 17 7.18 +/- 2.30 10.128% * 0.0831% (0.05 0.02 0.02) = 0.014% HA LEU 17 - QG2 VAL 40 12.19 +/- 1.18 1.119% * 0.4062% (0.26 0.02 0.02) = 0.007% HB THR 46 - QG2 VAL 40 8.51 +/- 0.92 3.313% * 0.1071% (0.07 0.02 0.02) = 0.006% HA ALA 103 - QD1 LEU 17 17.01 +/- 2.93 0.647% * 0.2989% (0.19 0.02 0.02) = 0.003% HA ALA 103 - QG2 VAL 40 18.76 +/- 1.26 0.288% * 0.3851% (0.25 0.02 0.02) = 0.002% HA LYS+ 78 - QD1 LEU 17 14.35 +/- 1.87 0.708% * 0.0584% (0.04 0.02 0.02) = 0.001% Distance limit 3.22 A violated in 0 structures by 0.05 A, kept. Peak 2828 (4.48, 1.13, 24.84 ppm): 9 chemical-shift based assignments, quality = 0.943, support = 3.4, residual support = 44.9: * O HA LYS+ 32 - HG3 LYS+ 32 3.84 +/- 0.25 61.950% * 99.5235% (0.94 10.0 3.40 44.93) = 99.978% kept HA GLU- 50 - HG3 LYS+ 32 6.16 +/- 2.41 29.622% * 0.0343% (0.32 1.0 0.02 0.02) = 0.016% HA MET 118 - HG3 LYS+ 32 22.88 +/- 8.17 4.345% * 0.0199% (0.19 1.0 0.02 0.02) = 0.001% HA ILE 100 - HG3 LYS+ 32 17.54 +/- 1.98 0.829% * 0.0871% (0.83 1.0 0.02 0.02) = 0.001% HA CYS 123 - HG3 LYS+ 32 24.85 +/- 9.06 1.141% * 0.0609% (0.58 1.0 0.02 0.02) = 0.001% HA GLN 102 - HG3 LYS+ 32 20.27 +/- 2.59 0.581% * 0.0871% (0.83 1.0 0.02 0.02) = 0.001% HA MET 126 - HG3 LYS+ 32 28.98 +/- 9.52 0.399% * 0.0984% (0.93 1.0 0.02 0.02) = 0.001% HB THR 79 - HG3 LYS+ 32 17.75 +/- 1.77 0.805% * 0.0279% (0.26 1.0 0.02 0.02) = 0.000% HA SER 77 - HG3 LYS+ 32 22.85 +/- 1.28 0.327% * 0.0609% (0.58 1.0 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.04 A, kept. Peak 2829 (3.13, 1.50, 24.80 ppm): 5 chemical-shift based assignments, quality = 0.405, support = 1.83, residual support = 34.4: * O T HE3 LYS+ 72 - HG3 LYS+ 72 3.15 +/- 0.41 91.654% * 97.9698% (0.41 10.0 10.00 1.83 34.39) = 99.979% kept T HE3 LYS+ 117 - HG3 LYS+ 72 28.34 +/- 7.46 0.888% * 0.9689% (0.40 1.0 10.00 0.02 0.02) = 0.010% T HE3 LYS+ 108 - HG3 LYS+ 72 23.70 +/- 5.36 0.753% * 0.9689% (0.40 1.0 10.00 0.02 0.02) = 0.008% HB3 HIS+ 98 - HG3 LYS+ 72 9.15 +/- 1.73 6.443% * 0.0481% (0.20 1.0 1.00 0.02 0.02) = 0.003% HB3 ASP- 25 - HG3 LYS+ 72 23.31 +/- 2.30 0.262% * 0.0443% (0.18 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 2830 (2.81, 1.12, 24.83 ppm): 6 chemical-shift based assignments, quality = 0.871, support = 2.72, residual support = 44.9: * O HE3 LYS+ 32 - HG3 LYS+ 32 3.17 +/- 0.61 89.361% * 99.6128% (0.87 10.0 2.72 44.93) = 99.990% kept HB3 ASN 89 - HG3 LYS+ 32 13.54 +/- 3.38 3.889% * 0.1016% (0.89 1.0 0.02 0.02) = 0.004% HA2 GLY 58 - HG3 LYS+ 32 14.51 +/- 2.91 1.680% * 0.0972% (0.85 1.0 0.02 0.02) = 0.002% HB3 ASN 119 - HG3 LYS+ 32 22.94 +/- 8.99 2.090% * 0.0596% (0.52 1.0 0.02 0.02) = 0.001% HE3 LYS+ 111 - HG3 LYS+ 32 21.10 +/- 6.90 1.162% * 0.1053% (0.92 1.0 0.02 0.02) = 0.001% HB2 ASN 119 - HG3 LYS+ 32 23.41 +/- 9.00 1.818% * 0.0234% (0.21 1.0 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.01 A, kept. Peak 2834 (1.57, 1.28, 24.86 ppm): 22 chemical-shift based assignments, quality = 0.524, support = 3.33, residual support = 62.1: O HD3 LYS+ 81 - HG2 LYS+ 81 2.77 +/- 0.26 26.575% * 49.4071% (0.65 10.0 1.00 2.21 78.62) = 51.019% kept * O T HB3 LYS+ 32 - HG2 LYS+ 32 2.85 +/- 0.18 23.361% * 37.9436% (0.50 10.0 10.00 4.84 44.93) = 34.444% kept O HD3 LYS+ 32 - HG2 LYS+ 32 2.57 +/- 0.27 32.164% * 11.6075% (0.15 10.0 1.00 3.72 44.93) = 14.507% kept HG LEU 17 - HG2 LYS+ 32 5.45 +/- 1.85 6.256% * 0.0555% (0.73 1.0 1.00 0.02 2.83) = 0.013% HB3 LEU 90 - HG2 LYS+ 32 11.80 +/- 4.40 3.889% * 0.0285% (0.37 1.0 1.00 0.02 0.02) = 0.004% HB ILE 19 - HG2 LYS+ 32 7.38 +/- 1.35 1.575% * 0.0566% (0.74 1.0 1.00 0.02 2.52) = 0.003% HG13 ILE 29 - HG2 LYS+ 32 8.04 +/- 1.51 2.203% * 0.0220% (0.29 1.0 1.00 0.02 0.02) = 0.002% HG12 ILE 29 - HG2 LYS+ 32 8.22 +/- 1.30 1.407% * 0.0332% (0.44 1.0 1.00 0.02 0.02) = 0.002% T HB3 LYS+ 32 - HG2 LYS+ 81 17.14 +/- 1.68 0.112% * 0.3827% (0.50 1.0 10.00 0.02 0.02) = 0.002% QB ALA 42 - HG2 LYS+ 81 10.52 +/- 1.35 0.504% * 0.0335% (0.44 1.0 1.00 0.02 0.02) = 0.001% HB ILE 19 - HG2 LYS+ 81 12.53 +/- 1.03 0.280% * 0.0571% (0.75 1.0 1.00 0.02 0.02) = 0.001% QB ALA 42 - HG2 LYS+ 32 10.58 +/- 0.96 0.472% * 0.0332% (0.44 1.0 1.00 0.02 0.02) = 0.001% HG LEU 17 - HG2 LYS+ 81 15.80 +/- 1.95 0.187% * 0.0560% (0.73 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 90 - HG2 LYS+ 81 16.25 +/- 4.38 0.228% * 0.0288% (0.38 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 60 - HG2 LYS+ 32 19.24 +/- 2.60 0.100% * 0.0526% (0.69 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 81 - HG2 LYS+ 32 18.17 +/- 2.68 0.103% * 0.0490% (0.64 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 24 - HG2 LYS+ 32 14.41 +/- 1.69 0.218% * 0.0163% (0.21 1.0 1.00 0.02 0.02) = 0.000% HG12 ILE 29 - HG2 LYS+ 81 19.18 +/- 1.38 0.078% * 0.0335% (0.44 1.0 1.00 0.02 0.02) = 0.000% HG13 ILE 29 - HG2 LYS+ 81 18.67 +/- 1.52 0.087% * 0.0222% (0.29 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 60 - HG2 LYS+ 81 25.78 +/- 1.43 0.032% * 0.0530% (0.70 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 32 - HG2 LYS+ 81 17.05 +/- 2.36 0.118% * 0.0117% (0.15 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 24 - HG2 LYS+ 81 22.02 +/- 0.90 0.051% * 0.0164% (0.22 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 2839 (1.27, 1.13, 24.80 ppm): 6 chemical-shift based assignments, quality = 0.974, support = 4.31, residual support = 44.9: * O HG2 LYS+ 32 - HG3 LYS+ 32 1.75 +/- 0.00 98.931% * 99.6671% (0.97 10.0 4.31 44.93) = 99.999% kept HB2 LYS+ 55 - HG3 LYS+ 32 12.66 +/- 3.22 0.560% * 0.0382% (0.37 1.0 0.02 0.02) = 0.000% HG13 ILE 101 - HG3 LYS+ 32 16.05 +/- 2.18 0.186% * 0.0849% (0.83 1.0 0.02 0.02) = 0.000% HB3 LEU 74 - HG3 LYS+ 32 17.10 +/- 1.33 0.114% * 0.1008% (0.98 1.0 0.02 0.02) = 0.000% HG2 LYS+ 81 - HG3 LYS+ 32 18.11 +/- 2.02 0.100% * 0.0912% (0.89 1.0 0.02 0.02) = 0.000% QB ALA 103 - HG3 LYS+ 32 18.69 +/- 2.82 0.109% * 0.0178% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 2.58 A violated in 0 structures by 0.00 A, kept. Peak 2840 (1.13, 1.13, 24.80 ppm): 1 diagonal assignment: * HG3 LYS+ 32 - HG3 LYS+ 32 (0.96) kept Peak 2843 (8.73, 0.90, 24.44 ppm): 4 chemical-shift based assignments, quality = 0.156, support = 4.74, residual support = 59.9: * HN VAL 40 - QG2 VAL 40 2.54 +/- 0.40 97.259% * 98.1281% (0.16 4.74 59.93) = 99.984% kept HN ILE 101 - QG2 VAL 40 12.59 +/- 1.19 1.125% * 0.8420% (0.32 0.02 0.02) = 0.010% HN GLU- 56 - QG2 VAL 40 17.36 +/- 2.56 0.416% * 0.8744% (0.33 0.02 0.02) = 0.004% HN VAL 62 - QG2 VAL 40 12.18 +/- 1.69 1.199% * 0.1555% (0.06 0.02 0.02) = 0.002% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 2844 (6.75, 0.90, 24.46 ppm): 2 chemical-shift based assignments, quality = 0.32, support = 1.06, residual support = 2.66: * T QE TYR 83 - QG2 VAL 40 2.59 +/- 0.48 98.525% * 97.6045% (0.32 10.00 1.06 2.66) = 99.963% kept T HZ3 TRP 51 - QG2 VAL 40 11.54 +/- 0.98 1.475% * 2.3955% (0.42 10.00 0.02 0.02) = 0.037% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 2845 (3.45, 0.89, 24.48 ppm): 6 chemical-shift based assignments, quality = 0.457, support = 3.92, residual support = 59.6: * O HA VAL 40 - QG2 VAL 40 2.18 +/- 0.17 80.381% * 96.9917% (0.46 10.0 1.00 3.93 59.93) = 99.502% kept HA VAL 80 - QG2 VAL 40 4.24 +/- 0.71 17.388% * 2.2196% (0.45 1.0 1.00 0.47 0.02) = 0.493% kept T HA ILE 48 - QG2 VAL 40 12.39 +/- 0.71 0.493% * 0.5805% (0.27 1.0 10.00 0.02 0.02) = 0.004% HA VAL 62 - QG2 VAL 40 11.13 +/- 1.70 0.741% * 0.0920% (0.43 1.0 1.00 0.02 0.02) = 0.001% HA1 GLY 71 - QG2 VAL 40 10.29 +/- 0.62 0.795% * 0.0499% (0.24 1.0 1.00 0.02 0.02) = 0.001% HD3 PRO 31 - QG2 VAL 40 16.60 +/- 1.43 0.202% * 0.0663% (0.31 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 2846 (2.49, 0.90, 24.47 ppm): 6 chemical-shift based assignments, quality = 0.444, support = 4.16, residual support = 59.9: * O HB VAL 40 - QG2 VAL 40 2.12 +/- 0.01 97.361% * 99.7075% (0.44 10.0 4.16 59.93) = 99.999% kept HG3 PRO 35 - QG2 VAL 40 12.01 +/- 0.89 0.563% * 0.0977% (0.44 1.0 0.02 0.02) = 0.001% HG3 GLU- 45 - QG2 VAL 40 8.99 +/- 0.61 1.328% * 0.0222% (0.10 1.0 0.02 0.02) = 0.000% HB3 PRO 59 - QG2 VAL 40 15.09 +/- 2.28 0.434% * 0.0340% (0.15 1.0 0.02 0.02) = 0.000% HG3 MET 118 - QG2 VAL 40 23.85 +/- 5.69 0.113% * 0.0977% (0.44 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - QG2 VAL 40 18.25 +/- 4.09 0.200% * 0.0408% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 2847 (1.48, 3.43, 65.83 ppm): 9 chemical-shift based assignments, quality = 0.294, support = 5.66, residual support = 202.7: * O T HG13 ILE 48 - HA ILE 48 2.71 +/- 0.42 67.687% * 98.4668% (0.29 10.0 10.00 5.67 202.84) = 99.915% kept HB3 LYS+ 44 - HA ILE 48 8.28 +/- 1.16 4.366% * 0.8223% (0.58 1.0 1.00 0.08 0.02) = 0.054% HG2 PRO 59 - HA ILE 48 7.16 +/- 2.17 17.425% * 0.0624% (0.19 1.0 1.00 0.02 0.89) = 0.016% HG3 PRO 52 - HA ILE 48 9.19 +/- 1.33 2.216% * 0.1469% (0.44 1.0 1.00 0.02 0.02) = 0.005% HG3 LYS+ 60 - HA ILE 48 8.00 +/- 1.12 3.900% * 0.0624% (0.19 1.0 1.00 0.02 4.68) = 0.004% HB3 LEU 67 - HA ILE 48 11.59 +/- 1.52 1.400% * 0.1620% (0.48 1.0 1.00 0.02 0.02) = 0.003% HD3 LYS+ 108 - HA ILE 48 17.34 +/- 6.22 2.470% * 0.0504% (0.15 1.0 1.00 0.02 0.02) = 0.002% QB ALA 70 - HA ILE 48 17.56 +/- 1.19 0.310% * 0.1914% (0.57 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 72 - HA ILE 48 20.00 +/- 1.83 0.226% * 0.0354% (0.11 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 2851 (0.72, 3.43, 65.93 ppm): 10 chemical-shift based assignments, quality = 0.27, support = 7.02, residual support = 198.7: * O QG2 ILE 48 - HA ILE 48 2.46 +/- 0.26 63.496% * 88.2100% (0.27 10.0 7.14 202.84) = 97.941% kept QG1 VAL 65 - HA ILE 48 5.02 +/- 1.62 13.530% * 4.1853% (0.14 1.0 1.79 2.47) = 0.990% kept QG2 VAL 65 - HA ILE 48 5.69 +/- 1.51 8.480% * 6.5395% (0.25 1.0 1.59 2.47) = 0.970% kept HG3 LYS+ 66 - HA ILE 48 10.28 +/- 2.35 9.439% * 0.5607% (0.16 1.0 0.22 0.02) = 0.093% QG2 ILE 101 - HA ILE 48 10.79 +/- 2.14 1.094% * 0.0861% (0.27 1.0 0.02 0.02) = 0.002% HG3 LYS+ 44 - HA ILE 48 9.23 +/- 0.92 1.650% * 0.0509% (0.16 1.0 0.02 0.02) = 0.001% QG1 VAL 40 - HA ILE 48 11.37 +/- 1.03 0.744% * 0.0949% (0.29 1.0 0.02 0.02) = 0.001% QD1 ILE 68 - HA ILE 48 11.49 +/- 1.22 0.724% * 0.0910% (0.28 1.0 0.02 0.02) = 0.001% HG LEU 74 - HA ILE 48 13.00 +/- 1.72 0.524% * 0.1126% (0.35 1.0 0.02 0.02) = 0.001% QG2 THR 96 - HA ILE 48 14.72 +/- 1.07 0.317% * 0.0689% (0.21 1.0 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 2852 (9.38, 4.09, 65.46 ppm): 1 chemical-shift based assignment, quality = 0.477, support = 3.92, residual support = 31.9: * O HN THR 24 - HA THR 24 2.88 +/- 0.05 100.000% *100.0000% (0.48 10.0 3.92 31.92) = 100.000% kept Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 2853 (4.98, 3.54, 65.41 ppm): 5 chemical-shift based assignments, quality = 0.743, support = 2.84, residual support = 23.8: * O HA SER 69 - HB2 SER 69 2.71 +/- 0.29 66.335% * 91.1790% (0.75 10.0 2.84 24.04) = 97.565% kept HA ILE 68 - HB2 SER 69 4.64 +/- 0.60 17.919% * 7.3044% (0.36 1.0 3.30 14.79) = 2.111% kept HA MET 97 - HB2 SER 69 7.35 +/- 2.33 13.861% * 1.4451% (0.71 1.0 0.34 0.02) = 0.323% kept HA HIS+ 98 - HB2 SER 69 9.63 +/- 1.33 1.690% * 0.0195% (0.16 1.0 0.02 0.02) = 0.001% HA PRO 31 - HB2 SER 69 19.78 +/- 1.94 0.195% * 0.0520% (0.43 1.0 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 2854 (4.44, 4.09, 65.50 ppm): 7 chemical-shift based assignments, quality = 0.922, support = 2.31, residual support = 31.9: * O HB THR 24 - HA THR 24 2.48 +/- 0.09 96.415% * 99.6920% (0.92 10.0 2.31 31.92) = 99.997% kept HA LYS+ 111 - HA THR 24 13.65 +/- 4.74 1.743% * 0.0977% (0.90 1.0 0.02 0.02) = 0.002% HA GLU- 50 - HA THR 24 14.84 +/- 1.65 0.533% * 0.0463% (0.43 1.0 0.02 0.02) = 0.000% HA LYS+ 66 - HA THR 24 15.77 +/- 1.75 0.425% * 0.0503% (0.47 1.0 0.02 0.02) = 0.000% HA MET 118 - HA THR 24 22.16 +/- 5.29 0.220% * 0.0668% (0.62 1.0 0.02 0.02) = 0.000% HA HIS+ 14 - HA THR 24 18.68 +/- 3.51 0.409% * 0.0287% (0.27 1.0 0.02 0.02) = 0.000% HA PRO 86 - HA THR 24 19.87 +/- 2.82 0.255% * 0.0181% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 2855 (4.25, 4.10, 65.55 ppm): 19 chemical-shift based assignments, quality = 0.788, support = 0.338, residual support = 0.388: HA GLU- 107 - HA THR 24 10.46 +/- 5.51 17.296% * 49.6776% (0.83 0.41 0.52) = 73.481% kept HA LYS+ 108 - HA THR 24 11.65 +/- 4.78 8.010% * 21.9435% (0.72 0.21 0.02) = 15.032% kept HA GLU- 109 - HA THR 24 11.78 +/- 4.62 8.023% * 3.3568% (0.31 0.08 0.02) = 2.303% kept HA GLU- 54 - HA THR 24 11.11 +/- 2.36 11.185% * 2.0937% (0.72 0.02 0.02) = 2.003% kept HA PRO 59 - HA THR 24 13.77 +/- 2.66 6.722% * 2.5629% (0.88 0.02 0.02) = 1.473% kept HA GLU- 10 - HA THR 24 16.47 +/- 6.35 7.898% * 2.0937% (0.72 0.02 0.02) = 1.414% kept HA GLU- 56 - HA THR 24 12.98 +/- 3.01 8.414% * 1.1722% (0.40 0.02 0.02) = 0.843% kept HA ALA 11 - HA THR 24 16.81 +/- 4.93 3.654% * 2.5629% (0.88 0.02 0.02) = 0.801% kept HA PRO 52 - HA THR 24 11.75 +/- 1.73 9.498% * 0.6520% (0.22 0.02 0.02) = 0.530% kept HA GLU- 64 - HA THR 24 16.36 +/- 2.90 3.897% * 1.5859% (0.55 0.02 0.02) = 0.529% kept HA SER 49 - HA THR 24 16.72 +/- 1.54 2.640% * 1.3756% (0.47 0.02 0.02) = 0.311% kept HA ASN 119 - HA THR 24 22.58 +/- 6.46 1.332% * 2.4137% (0.83 0.02 0.02) = 0.275% kept HA ASN 76 - HA THR 24 23.78 +/- 1.02 0.912% * 2.4734% (0.85 0.02 0.02) = 0.193% kept HB3 SER 49 - HA THR 24 17.63 +/- 1.59 2.301% * 0.8726% (0.30 0.02 0.02) = 0.172% kept HA ALA 42 - HA THR 24 21.77 +/- 0.70 1.223% * 1.5859% (0.55 0.02 0.02) = 0.166% kept HA GLU- 75 - HA THR 24 22.70 +/- 1.13 1.094% * 1.6915% (0.58 0.02 0.02) = 0.158% kept HA SER 85 - HA THR 24 19.54 +/- 1.75 2.046% * 0.6520% (0.22 0.02 0.02) = 0.114% kept HA VAL 94 - HA THR 24 18.20 +/- 1.17 2.168% * 0.5821% (0.20 0.02 0.02) = 0.108% kept HA ARG+ 84 - HA THR 24 19.72 +/- 0.97 1.686% * 0.6520% (0.22 0.02 0.02) = 0.094% Distance limit 3.85 A violated in 12 structures by 2.54 A, kept. Not enough total support, support cutoff is 0.54 Peak unassigned. Peak 2856 (4.09, 4.09, 65.48 ppm): 1 diagonal assignment: * HA THR 24 - HA THR 24 (0.94) kept Peak 2857 (3.62, 3.63, 65.50 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2858 (3.54, 3.71, 65.41 ppm): 3 chemical-shift based assignments, quality = 0.65, support = 2.0, residual support = 24.0: * O T HB2 SER 69 - HB3 SER 69 1.75 +/- 0.00 99.452% * 99.7588% (0.65 10.0 10.00 2.00 24.04) = 99.999% kept HA LYS+ 44 - HB3 SER 69 10.99 +/- 1.48 0.485% * 0.1110% (0.72 1.0 1.00 0.02 0.02) = 0.001% HA1 GLY 26 - HB3 SER 69 21.11 +/- 1.88 0.063% * 0.1302% (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 2859 (3.55, 3.54, 65.47 ppm): 1 diagonal assignment: * HB2 SER 69 - HB2 SER 69 (0.72) kept Peak 2860 (1.55, 4.09, 65.51 ppm): 9 chemical-shift based assignments, quality = 0.895, support = 3.3, residual support = 31.9: * O T QG2 THR 24 - HA THR 24 2.96 +/- 0.37 89.121% * 99.5297% (0.90 10.0 10.00 3.30 31.92) = 99.991% kept HG13 ILE 29 - HA THR 24 9.73 +/- 1.10 3.466% * 0.0925% (0.83 1.0 1.00 0.02 0.02) = 0.004% HG12 ILE 29 - HA THR 24 9.22 +/- 1.12 4.019% * 0.0749% (0.67 1.0 1.00 0.02 0.02) = 0.003% HG LEU 17 - HA THR 24 14.11 +/- 2.41 1.103% * 0.0318% (0.29 1.0 1.00 0.02 0.02) = 0.000% QB ALA 42 - HA THR 24 18.59 +/- 0.52 0.402% * 0.0749% (0.67 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 60 - HA THR 24 17.50 +/- 2.67 0.694% * 0.0387% (0.35 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 90 - HA THR 24 22.04 +/- 3.56 0.310% * 0.0826% (0.74 1.0 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA THR 24 15.07 +/- 0.74 0.761% * 0.0287% (0.26 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 81 - HA THR 24 27.41 +/- 0.94 0.124% * 0.0462% (0.42 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 2865 (9.32, 0.29, 23.82 ppm): 2 chemical-shift based assignments, quality = 0.287, support = 4.39, residual support = 13.3: * HN ILE 29 - QD2 LEU 23 4.43 +/- 1.02 94.726% * 99.5143% (0.29 4.39 13.33) = 99.973% kept HN ILE 29 - QG1 VAL 122 16.84 +/- 6.26 5.274% * 0.4857% (0.31 0.02 0.02) = 0.027% Distance limit 3.79 A violated in 5 structures by 0.80 A, kept. Peak 2866 (4.79, 0.29, 23.83 ppm): 8 chemical-shift based assignments, quality = 0.727, support = 5.75, residual support = 152.2: * HA LEU 23 - QD2 LEU 23 3.51 +/- 0.64 63.964% * 98.3768% (0.73 5.76 152.45) = 99.836% kept HA LEU 23 - QG1 VAL 122 16.00 +/- 5.68 15.188% * 0.3723% (0.79 0.02 0.02) = 0.090% HA ASN 15 - QG1 VAL 122 18.60 +/- 7.51 4.836% * 0.3193% (0.68 0.02 0.02) = 0.024% HA GLU- 18 - QG1 VAL 122 18.45 +/- 8.15 7.884% * 0.1745% (0.37 0.02 0.02) = 0.022% HA ASN 15 - QD2 LEU 23 10.78 +/- 1.61 3.401% * 0.2930% (0.62 0.02 0.02) = 0.016% HA GLU- 18 - QD2 LEU 23 10.65 +/- 1.27 3.274% * 0.1601% (0.34 0.02 0.02) = 0.008% HB THR 39 - QD2 LEU 23 15.85 +/- 0.56 0.825% * 0.1455% (0.31 0.02 0.02) = 0.002% HB THR 39 - QG1 VAL 122 23.22 +/- 7.13 0.628% * 0.1586% (0.34 0.02 0.02) = 0.002% Distance limit 3.98 A violated in 0 structures by 0.02 A, kept. Peak 2867 (4.78, 0.84, 23.68 ppm): 2 chemical-shift based assignments, quality = 0.553, support = 0.02, residual support = 0.02: HA ASN 15 - QD2 LEU 90 9.73 +/- 4.12 77.301% * 74.5230% (0.59 0.02 0.02) = 90.877% kept HA LEU 23 - QD2 LEU 90 17.80 +/- 2.92 22.699% * 25.4770% (0.20 0.02 0.02) = 9.123% kept Distance limit 4.08 A violated in 16 structures by 5.48 A, eliminated. Peak unassigned. Peak 2868 (4.27, 4.28, 64.86 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2870 (1.91, 0.29, 23.82 ppm): 26 chemical-shift based assignments, quality = 0.833, support = 4.95, residual support = 126.7: * O T HB2 LEU 23 - QD2 LEU 23 2.48 +/- 0.39 39.831% * 51.2913% (0.86 10.0 10.00 5.43 152.45) = 81.564% kept T HB ILE 29 - QD2 LEU 23 4.48 +/- 0.82 10.434% * 42.4629% (0.71 1.0 10.00 2.93 13.33) = 17.689% kept HB3 CYS 123 - QG1 VAL 122 6.21 +/- 0.54 3.134% * 1.4590% (0.52 1.0 1.00 0.94 1.37) = 0.183% kept T HB2 LEU 23 - QG1 VAL 122 15.75 +/- 5.75 7.774% * 0.5475% (0.92 1.0 10.00 0.02 0.02) = 0.170% kept HB3 ARG+ 53 - QD2 LEU 23 7.32 +/- 1.65 3.476% * 1.1923% (0.64 1.0 1.00 0.62 0.02) = 0.165% kept HB3 GLN 102 - QD2 LEU 23 8.84 +/- 1.68 1.902% * 1.6837% (0.86 1.0 1.00 0.66 0.70) = 0.128% kept HB3 ARG+ 53 - QG1 VAL 122 15.10 +/- 7.52 3.351% * 0.3859% (0.68 1.0 1.00 0.19 0.02) = 0.052% HB2 PRO 112 - QD2 LEU 23 10.89 +/- 4.67 5.520% * 0.0508% (0.85 1.0 1.00 0.02 0.02) = 0.011% HB3 GLN 102 - QG1 VAL 122 16.47 +/- 6.14 4.711% * 0.0547% (0.92 1.0 1.00 0.02 0.02) = 0.010% T HB ILE 29 - QG1 VAL 122 16.60 +/- 6.12 0.548% * 0.4533% (0.76 1.0 10.00 0.02 0.02) = 0.010% HB2 PRO 112 - QG1 VAL 122 10.20 +/- 2.86 1.521% * 0.0543% (0.91 1.0 1.00 0.02 0.02) = 0.003% HG2 PRO 112 - QD2 LEU 23 10.31 +/- 4.29 4.034% * 0.0169% (0.28 1.0 1.00 0.02 0.02) = 0.003% HB2 PRO 116 - QG1 VAL 122 8.50 +/- 2.57 2.207% * 0.0244% (0.41 1.0 1.00 0.02 0.02) = 0.002% HG2 PRO 112 - QG1 VAL 122 10.40 +/- 3.27 2.668% * 0.0180% (0.30 1.0 1.00 0.02 0.02) = 0.002% HB2 GLU- 10 - QD2 LEU 23 12.18 +/- 4.28 1.775% * 0.0228% (0.38 1.0 1.00 0.02 0.02) = 0.002% HG2 GLU- 18 - QG1 VAL 122 18.82 +/- 8.71 2.124% * 0.0183% (0.31 1.0 1.00 0.02 0.02) = 0.002% HB3 GLN 16 - QD2 LEU 23 8.62 +/- 1.96 1.499% * 0.0171% (0.29 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 63 - QD2 LEU 23 13.63 +/- 2.18 0.389% * 0.0554% (0.93 1.0 1.00 0.02 0.02) = 0.001% HB3 CYS 123 - QD2 LEU 23 18.35 +/- 6.39 0.673% * 0.0292% (0.49 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 10 - QG1 VAL 122 20.81 +/- 8.91 0.532% * 0.0244% (0.41 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 63 - QG1 VAL 122 20.85 +/- 6.39 0.188% * 0.0592% (0.99 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 116 - QD2 LEU 23 15.04 +/- 4.89 0.447% * 0.0228% (0.38 1.0 1.00 0.02 0.02) = 0.000% HB3 GLN 16 - QG1 VAL 122 16.71 +/- 6.74 0.510% * 0.0183% (0.31 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 18 - QD2 LEU 23 11.68 +/- 0.96 0.459% * 0.0171% (0.29 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 75 - QD2 LEU 23 16.83 +/- 1.27 0.167% * 0.0097% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 75 - QG1 VAL 122 25.04 +/- 6.44 0.127% * 0.0104% (0.17 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 2874 (1.63, 0.29, 23.82 ppm): 24 chemical-shift based assignments, quality = 0.814, support = 3.09, residual support = 79.3: * O T HG LEU 23 - QD2 LEU 23 2.11 +/- 0.02 37.180% * 43.5205% (0.84 10.0 10.00 5.01 152.45) = 51.550% kept O T HB VAL 122 - QG1 VAL 122 2.12 +/- 0.02 36.188% * 41.2706% (0.79 10.0 10.00 1.00 1.12) = 47.581% kept HG2 ARG+ 22 - QD2 LEU 23 6.88 +/- 0.93 1.455% * 9.2784% (0.78 1.0 1.00 4.58 50.95) = 0.430% kept T HG12 ILE 101 - QD2 LEU 23 6.44 +/- 1.11 2.005% * 2.6824% (0.78 1.0 10.00 0.13 0.13) = 0.171% kept HB3 PRO 52 - QD2 LEU 23 5.14 +/- 1.29 3.869% * 1.0756% (0.13 1.0 1.00 3.28 7.41) = 0.133% kept HB3 PRO 52 - QG1 VAL 122 14.39 +/- 7.53 9.302% * 0.2711% (0.13 1.0 1.00 0.78 0.10) = 0.080% T HG12 ILE 101 - QG1 VAL 122 16.28 +/- 5.35 1.659% * 0.4305% (0.83 1.0 10.00 0.02 0.02) = 0.023% T HG LEU 23 - QG1 VAL 122 15.80 +/- 5.68 0.883% * 0.4622% (0.89 1.0 10.00 0.02 0.02) = 0.013% T HB VAL 122 - QD2 LEU 23 16.22 +/- 5.97 0.813% * 0.3886% (0.75 1.0 10.00 0.02 0.02) = 0.010% T HG3 ARG+ 84 - QG1 VAL 122 22.28 +/- 9.31 1.146% * 0.1591% (0.31 1.0 10.00 0.02 0.02) = 0.006% T HG3 ARG+ 84 - QD2 LEU 23 15.22 +/- 1.00 0.104% * 0.1498% (0.29 1.0 10.00 0.02 0.02) = 0.000% HG LEU 43 - QD2 LEU 23 10.57 +/- 1.14 0.344% * 0.0389% (0.75 1.0 1.00 0.02 0.02) = 0.000% HB ILE 68 - QD2 LEU 23 10.68 +/- 0.74 0.302% * 0.0389% (0.75 1.0 1.00 0.02 0.02) = 0.000% HG2 ARG+ 22 - QG1 VAL 122 17.33 +/- 5.59 0.229% * 0.0431% (0.83 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 110 - QG1 VAL 122 12.12 +/- 3.24 0.750% * 0.0115% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB ILE 100 - QG1 VAL 122 17.66 +/- 5.79 0.962% * 0.0080% (0.15 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 78 - QG1 VAL 122 25.47 +/- 8.03 0.256% * 0.0271% (0.52 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 110 - QD2 LEU 23 12.66 +/- 3.24 0.615% * 0.0108% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 66 - QD2 LEU 23 10.64 +/- 1.72 0.749% * 0.0085% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB ILE 100 - QD2 LEU 23 8.32 +/- 1.29 0.775% * 0.0075% (0.14 1.0 1.00 0.02 0.12) = 0.000% HB ILE 68 - QG1 VAL 122 20.11 +/- 6.05 0.128% * 0.0413% (0.79 1.0 1.00 0.02 0.02) = 0.000% HG LEU 43 - QG1 VAL 122 19.76 +/- 6.77 0.114% * 0.0413% (0.79 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 78 - QD2 LEU 23 18.09 +/- 1.16 0.062% * 0.0255% (0.49 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 66 - QG1 VAL 122 19.98 +/- 4.95 0.107% * 0.0090% (0.17 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 2896 (0.82, 0.81, 23.64 ppm): 1 diagonal assignment: * QD2 LEU 90 - QD2 LEU 90 (0.96) kept Peak 2926 (0.29, 0.29, 23.82 ppm): 2 diagonal assignments: QG1 VAL 122 - QG1 VAL 122 (0.98) kept * QD2 LEU 23 - QD2 LEU 23 (0.94) kept Peak 2939 (8.60, 4.00, 64.90 ppm): 4 chemical-shift based assignments, quality = 0.633, support = 4.31, residual support = 23.5: * O HN THR 39 - HA THR 38 2.24 +/- 0.07 94.741% * 94.3255% (0.63 10.0 4.32 23.57) = 99.729% kept HN VAL 80 - HA THR 38 6.40 +/- 0.63 4.418% * 5.4646% (0.59 1.0 1.24 5.82) = 0.269% kept HN LYS+ 20 - HA THR 38 12.19 +/- 0.89 0.638% * 0.1445% (0.97 1.0 0.02 0.02) = 0.001% HN VAL 73 - HA THR 38 17.59 +/- 0.71 0.203% * 0.0654% (0.44 1.0 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 2940 (7.87, 4.01, 64.81 ppm): 4 chemical-shift based assignments, quality = 0.892, support = 4.31, residual support = 25.7: * O HN THR 38 - HA THR 38 2.92 +/- 0.03 92.842% * 99.7674% (0.89 10.0 4.31 25.73) = 99.995% kept HN LYS+ 44 - HA THR 38 7.46 +/- 0.48 5.844% * 0.0544% (0.49 1.0 0.02 0.02) = 0.003% HD22 ASN 89 - HA THR 38 18.09 +/- 3.66 0.654% * 0.1031% (0.92 1.0 0.02 0.02) = 0.001% HN LEU 90 - HA THR 38 17.15 +/- 3.44 0.660% * 0.0751% (0.67 1.0 0.02 0.02) = 0.001% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 2941 (4.30, 0.85, 23.55 ppm): 12 chemical-shift based assignments, quality = 0.105, support = 3.01, residual support = 27.5: * HA LEU 90 - QD2 LEU 90 2.68 +/- 0.43 65.662% * 83.2977% (0.10 3.05 27.90) = 98.544% kept HA ALA 93 - QD2 LEU 90 7.71 +/- 1.58 6.575% * 10.0893% (0.17 0.22 0.02) = 1.195% kept HA ASP- 36 - QD2 LEU 90 11.72 +/- 4.16 2.920% * 1.2575% (0.24 0.02 0.02) = 0.066% HA CYS 121 - QD2 LEU 90 22.41 +/-10.46 1.761% * 1.0159% (0.19 0.02 0.02) = 0.032% HA VAL 94 - QD2 LEU 90 7.78 +/- 1.79 6.318% * 0.2631% (0.05 0.02 0.02) = 0.030% HA SER 85 - QD2 LEU 90 9.42 +/- 3.12 6.616% * 0.2328% (0.04 0.02 0.02) = 0.028% HA ILE 29 - QD2 LEU 90 13.20 +/- 2.94 1.222% * 1.1531% (0.22 0.02 0.02) = 0.025% HB3 CYS 121 - QD2 LEU 90 22.37 +/-10.36 1.660% * 0.8063% (0.15 0.02 0.02) = 0.024% HA VAL 122 - QD2 LEU 90 22.00 +/- 9.60 2.856% * 0.4534% (0.09 0.02 0.02) = 0.023% HA THR 106 - QD2 LEU 90 21.82 +/- 5.82 1.053% * 0.9653% (0.18 0.02 0.02) = 0.018% HA ARG+ 84 - QD2 LEU 90 10.30 +/- 2.88 2.946% * 0.2328% (0.04 0.02 0.02) = 0.012% HA PRO 52 - QD2 LEU 90 17.38 +/- 2.97 0.412% * 0.2328% (0.04 0.02 0.02) = 0.002% Distance limit 3.00 A violated in 0 structures by 0.05 A, kept. Peak 2942 (4.02, 4.01, 64.88 ppm): 1 diagonal assignment: * HA THR 38 - HA THR 38 (0.76) kept Peak 2943 (3.84, 3.84, 64.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2946 (1.41, 4.00, 64.94 ppm): 14 chemical-shift based assignments, quality = 0.663, support = 3.59, residual support = 25.0: * O QG2 THR 38 - HA THR 38 2.42 +/- 0.23 75.726% * 83.0493% (0.65 10.0 3.63 25.73) = 95.963% kept QB ALA 37 - HA THR 38 4.13 +/- 0.14 16.400% * 16.0891% (0.93 1.0 2.72 7.81) = 4.026% kept QB ALA 93 - HA THR 38 12.51 +/- 3.78 2.787% * 0.1010% (0.79 1.0 0.02 0.02) = 0.004% HD3 LYS+ 44 - HA THR 38 10.49 +/- 1.06 1.105% * 0.1049% (0.82 1.0 0.02 0.02) = 0.002% QB ALA 91 - HA THR 38 14.17 +/- 3.44 1.188% * 0.0924% (0.73 1.0 0.02 0.02) = 0.002% HG LEU 67 - HA THR 38 10.82 +/- 1.12 0.994% * 0.1049% (0.82 1.0 0.02 0.02) = 0.002% HG13 ILE 100 - HA THR 38 18.11 +/- 2.60 0.221% * 0.1010% (0.79 1.0 0.02 0.02) = 0.000% HD3 LYS+ 20 - HA THR 38 16.43 +/- 0.81 0.254% * 0.0588% (0.46 1.0 0.02 0.02) = 0.000% HG3 LYS+ 55 - HA THR 38 19.65 +/- 3.21 0.221% * 0.0636% (0.50 1.0 0.02 0.02) = 0.000% HG LEU 90 - HA THR 38 17.10 +/- 4.46 0.384% * 0.0301% (0.24 1.0 0.02 0.02) = 0.000% HG3 ARG+ 22 - HA THR 38 19.19 +/- 1.27 0.163% * 0.0636% (0.50 1.0 0.02 0.02) = 0.000% HD3 LYS+ 113 - HA THR 38 24.47 +/- 7.47 0.148% * 0.0684% (0.54 1.0 0.02 0.02) = 0.000% HG3 LYS+ 113 - HA THR 38 24.21 +/- 7.77 0.181% * 0.0542% (0.43 1.0 0.02 0.02) = 0.000% HG13 ILE 68 - HA THR 38 17.17 +/- 1.11 0.230% * 0.0187% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 2963 (9.37, 1.54, 23.11 ppm): 1 chemical-shift based assignment, quality = 0.782, support = 4.62, residual support = 31.9: * HN THR 24 - QG2 THR 24 2.10 +/- 0.28 100.000% *100.0000% (0.78 4.62 31.92) = 100.000% kept Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 2964 (9.26, 1.00, 23.14 ppm): 2 chemical-shift based assignments, quality = 0.502, support = 3.39, residual support = 14.8: * HN ILE 100 - QG1 VAL 99 2.68 +/- 0.82 72.655% * 86.8146% (0.51 3.53 13.49) = 94.593% kept HN LEU 23 - QG1 VAL 99 5.61 +/- 1.10 27.345% * 13.1854% (0.27 1.01 37.09) = 5.407% kept Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 2965 (9.27, 0.95, 23.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2966 (9.09, 0.73, 23.16 ppm): 4 chemical-shift based assignments, quality = 0.644, support = 3.67, residual support = 13.6: * HN LYS+ 66 - QG2 VAL 65 3.76 +/- 0.28 73.009% * 85.8857% (0.65 3.79 14.18) = 96.208% kept HN LYS+ 66 - HG3 LYS+ 44 7.14 +/- 1.50 19.495% * 12.0810% (0.59 0.59 0.02) = 3.614% kept HN GLU- 54 - QG2 VAL 65 10.33 +/- 2.75 6.690% * 1.6995% (0.53 0.09 0.02) = 0.174% kept HN GLU- 54 - HG3 LYS+ 44 17.62 +/- 1.65 0.807% * 0.3337% (0.48 0.02 0.02) = 0.004% Distance limit 3.68 A violated in 0 structures by 0.11 A, kept. Peak 2967 (8.97, 0.95, 23.18 ppm): 6 chemical-shift based assignments, quality = 0.0405, support = 6.39, residual support = 36.8: * HN ARG+ 22 - QG2 VAL 99 2.39 +/- 0.97 67.023% * 44.0253% (0.03 7.14 42.60) = 82.981% kept HN MET 97 - QG2 VAL 99 5.34 +/- 0.96 10.089% * 38.9323% (0.10 2.02 1.09) = 11.046% kept HN PHE 21 - QG2 VAL 99 4.40 +/- 0.70 14.051% * 14.6351% (0.02 4.27 23.14) = 5.783% kept HN THR 96 - QG2 VAL 99 8.68 +/- 0.86 2.618% * 1.6626% (0.03 0.34 0.02) = 0.122% kept HN ILE 19 - QG2 VAL 99 7.89 +/- 0.56 3.608% * 0.4398% (0.12 0.02 0.02) = 0.045% HN LEU 17 - QG2 VAL 99 8.93 +/- 1.06 2.611% * 0.3048% (0.08 0.02 0.02) = 0.022% Distance limit 3.76 A violated in 0 structures by 0.03 A, kept. Peak 2968 (8.31, 0.95, 23.15 ppm): 6 chemical-shift based assignments, quality = 0.173, support = 3.68, residual support = 34.6: * HN VAL 99 - QG2 VAL 99 2.46 +/- 0.64 86.851% * 97.7420% (0.17 3.68 34.64) = 99.910% kept HN GLU- 50 - QG2 VAL 99 8.35 +/- 0.85 5.983% * 0.9674% (0.04 0.15 0.02) = 0.068% HN GLY 114 - QG2 VAL 99 13.74 +/- 4.20 1.589% * 0.3657% (0.12 0.02 0.02) = 0.007% HN ASN 76 - QG2 VAL 99 12.23 +/- 0.99 1.353% * 0.4264% (0.14 0.02 0.02) = 0.007% HN ASP- 28 - QG2 VAL 99 7.83 +/- 1.15 3.703% * 0.1328% (0.04 0.02 0.23) = 0.006% HN ALA 91 - QG2 VAL 99 15.78 +/- 1.55 0.520% * 0.3657% (0.12 0.02 0.02) = 0.002% Distance limit 3.64 A violated in 0 structures by 0.01 A, kept. Peak 2969 (8.30, 3.84, 64.57 ppm): 12 chemical-shift based assignments, quality = 0.0284, support = 1.78, residual support = 4.13: * HN ASN 89 - HB3 SER 88 3.78 +/- 0.92 60.710% * 62.2603% (0.03 1.94 4.42) = 90.775% kept HN ASN 76 - HB3 SER 77 5.42 +/- 0.53 25.963% * 11.3989% (0.04 0.24 1.75) = 7.107% kept HN ALA 91 - HB3 SER 88 8.85 +/- 1.06 5.519% * 14.1643% (0.10 0.11 0.02) = 1.877% kept HN ASP- 28 - HB3 SER 88 16.21 +/- 3.90 1.671% * 1.5595% (0.06 0.02 0.02) = 0.063% HN GLY 114 - HB3 SER 88 25.56 +/- 9.45 3.065% * 0.7936% (0.03 0.02 0.02) = 0.058% HN VAL 99 - HB3 SER 88 19.36 +/- 3.56 1.114% * 1.9649% (0.08 0.02 0.02) = 0.053% HN VAL 99 - HB3 SER 77 18.57 +/- 0.85 0.652% * 1.7869% (0.07 0.02 0.02) = 0.028% HN ALA 91 - HB3 SER 77 25.38 +/- 2.45 0.276% * 2.2918% (0.09 0.02 0.02) = 0.015% HN ASN 76 - HB3 SER 88 25.34 +/- 3.02 0.327% * 1.0570% (0.04 0.02 0.02) = 0.008% HN ASP- 28 - HB3 SER 77 26.22 +/- 1.26 0.231% * 1.4182% (0.06 0.02 0.02) = 0.008% HN ASN 89 - HB3 SER 77 25.06 +/- 1.93 0.280% * 0.5830% (0.02 0.02 0.02) = 0.004% HN GLY 114 - HB3 SER 77 30.25 +/- 6.03 0.192% * 0.7217% (0.03 0.02 0.02) = 0.003% Distance limit 3.93 A violated in 0 structures by 0.20 A, kept. Peak 2970 (8.29, 3.71, 64.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2971 (6.90, 0.95, 23.16 ppm): 3 chemical-shift based assignments, quality = 0.11, support = 3.76, residual support = 23.1: * QD PHE 21 - QG2 VAL 99 1.99 +/- 0.39 99.080% * 98.8973% (0.11 3.76 23.14) = 99.995% kept HD22 ASN 15 - QG2 VAL 99 13.87 +/- 1.80 0.451% * 0.7220% (0.15 0.02 0.02) = 0.003% HD21 ASN 119 - QG2 VAL 99 18.81 +/- 6.07 0.469% * 0.3807% (0.08 0.02 0.02) = 0.002% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 2972 (4.80, 1.54, 23.11 ppm): 4 chemical-shift based assignments, quality = 0.896, support = 4.64, residual support = 21.1: * HA LEU 23 - QG2 THR 24 3.76 +/- 0.32 95.117% * 99.2101% (0.90 4.64 21.13) = 99.989% kept HA GLU- 18 - QG2 THR 24 15.50 +/- 1.12 1.547% * 0.3432% (0.72 0.02 0.02) = 0.006% HA ASN 15 - QG2 THR 24 15.05 +/- 2.66 2.677% * 0.1192% (0.25 0.02 0.02) = 0.003% HB THR 39 - QG2 THR 24 20.18 +/- 1.02 0.659% * 0.3275% (0.69 0.02 0.02) = 0.002% Distance limit 4.02 A violated in 0 structures by 0.04 A, kept. Peak 2973 (4.72, 1.01, 23.11 ppm): 6 chemical-shift based assignments, quality = 0.407, support = 3.3, residual support = 34.5: * O HA VAL 99 - QG1 VAL 99 2.51 +/- 0.44 84.492% * 95.0201% (0.40 10.0 3.31 34.64) = 99.492% kept HA LYS+ 20 - QG1 VAL 99 7.10 +/- 1.14 9.055% * 4.4319% (0.97 1.0 0.39 0.58) = 0.497% kept HA2 GLY 30 - QG1 VAL 99 10.28 +/- 1.10 1.790% * 0.1851% (0.79 1.0 0.02 0.02) = 0.004% HA THR 61 - QG1 VAL 99 9.01 +/- 1.67 2.269% * 0.1309% (0.56 1.0 0.02 0.02) = 0.004% HA THR 39 - QG1 VAL 99 11.65 +/- 0.77 1.005% * 0.1678% (0.71 1.0 0.02 0.02) = 0.002% HA GLN 16 - QG1 VAL 99 11.44 +/- 1.31 1.389% * 0.0643% (0.27 1.0 0.02 0.02) = 0.001% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 2974 (4.72, 0.95, 23.14 ppm): 6 chemical-shift based assignments, quality = 0.147, support = 3.47, residual support = 34.1: * O HA VAL 99 - QG2 VAL 99 2.65 +/- 0.34 80.824% * 90.0960% (0.15 10.0 3.50 34.64) = 98.491% kept HA LYS+ 20 - QG2 VAL 99 5.77 +/- 0.72 11.675% * 9.4936% (0.17 1.0 1.80 0.58) = 1.499% kept HA2 GLY 30 - QG2 VAL 99 9.61 +/- 0.95 2.330% * 0.1176% (0.19 1.0 0.02 0.02) = 0.004% HA THR 61 - QG2 VAL 99 10.22 +/- 1.39 1.724% * 0.1057% (0.17 1.0 0.02 0.02) = 0.002% HA GLN 16 - QG2 VAL 99 10.85 +/- 1.52 2.243% * 0.0715% (0.12 1.0 0.02 0.02) = 0.002% HA THR 39 - QG2 VAL 99 11.02 +/- 0.83 1.205% * 0.1156% (0.19 1.0 0.02 0.02) = 0.002% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 2975 (4.44, 1.54, 23.11 ppm): 8 chemical-shift based assignments, quality = 0.78, support = 2.61, residual support = 31.9: * O HB THR 24 - QG2 THR 24 2.16 +/- 0.01 83.364% * 99.6307% (0.78 10.0 2.61 31.92) = 99.989% kept HA LYS+ 111 - QG2 THR 24 10.98 +/- 4.80 6.746% * 0.0955% (0.75 1.0 0.02 0.02) = 0.008% HA GLN 102 - QG2 THR 24 6.64 +/- 1.56 5.652% * 0.0209% (0.16 1.0 0.02 0.02) = 0.001% HA ILE 100 - QG2 THR 24 7.64 +/- 1.30 2.522% * 0.0209% (0.16 1.0 0.02 0.02) = 0.001% HA GLU- 50 - QG2 THR 24 12.22 +/- 1.91 0.624% * 0.0772% (0.60 1.0 0.02 0.02) = 0.001% HA MET 118 - QG2 THR 24 18.00 +/- 4.97 0.307% * 0.0996% (0.78 1.0 0.02 0.02) = 0.000% HA LYS+ 66 - QG2 THR 24 12.31 +/- 1.63 0.527% * 0.0368% (0.29 1.0 0.02 0.02) = 0.000% HA HIS+ 14 - QG2 THR 24 16.68 +/- 2.80 0.258% * 0.0184% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 2976 (4.38, 3.85, 64.58 ppm): 24 chemical-shift based assignments, quality = 0.113, support = 2.81, residual support = 17.3: * O T HA SER 88 - HB3 SER 88 2.86 +/- 0.17 85.117% * 95.3963% (0.11 10.0 10.00 2.81 17.34) = 99.973% kept T HA SER 27 - HB3 SER 88 18.31 +/- 4.28 0.834% * 1.1421% (0.13 1.0 10.00 0.02 0.02) = 0.012% HA ALA 91 - HB3 SER 88 9.85 +/- 1.26 2.568% * 0.1054% (0.12 1.0 1.00 0.02 0.02) = 0.003% HA THR 95 - HB3 SER 88 11.94 +/- 3.10 5.724% * 0.0470% (0.06 1.0 1.00 0.02 0.02) = 0.003% T HA SER 27 - HB3 SER 77 26.34 +/- 1.94 0.120% * 1.0864% (0.13 1.0 10.00 0.02 0.02) = 0.002% T HA SER 88 - HB3 SER 77 25.30 +/- 1.83 0.129% * 0.9074% (0.11 1.0 10.00 0.02 0.02) = 0.001% HA ALA 37 - HB3 SER 88 18.73 +/- 4.39 0.969% * 0.1140% (0.13 1.0 1.00 0.02 0.02) = 0.001% HA ALA 37 - HB3 SER 77 15.07 +/- 1.23 0.642% * 0.1084% (0.13 1.0 1.00 0.02 0.02) = 0.001% HA2 GLY 26 - HB3 SER 88 19.65 +/- 4.57 0.503% * 0.0739% (0.09 1.0 1.00 0.02 0.02) = 0.000% HA TRP 51 - HB3 SER 88 18.97 +/- 2.34 0.334% * 0.1080% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA THR 95 - HB3 SER 77 16.46 +/- 1.85 0.538% * 0.0447% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA PRO 104 - HB3 SER 88 27.96 +/- 7.27 0.574% * 0.0353% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB THR 61 - HB3 SER 77 21.61 +/- 1.67 0.219% * 0.0830% (0.10 1.0 1.00 0.02 0.02) = 0.000% HA TRP 51 - HB3 SER 77 23.69 +/- 1.13 0.157% * 0.1028% (0.12 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 60 - HB3 SER 77 25.27 +/- 2.04 0.138% * 0.1048% (0.12 1.0 1.00 0.02 0.02) = 0.000% HA ALA 91 - HB3 SER 77 25.92 +/- 2.45 0.130% * 0.1003% (0.12 1.0 1.00 0.02 0.02) = 0.000% HA PRO 112 - HB3 SER 88 25.63 +/- 7.67 0.540% * 0.0200% (0.02 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 60 - HB3 SER 88 28.80 +/- 2.87 0.094% * 0.1102% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB THR 61 - HB3 SER 88 28.21 +/- 3.31 0.106% * 0.0873% (0.10 1.0 1.00 0.02 0.02) = 0.000% HA ASN 57 - HB3 SER 88 26.18 +/- 3.99 0.143% * 0.0512% (0.06 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 26 - HB3 SER 77 27.97 +/- 1.49 0.099% * 0.0703% (0.08 1.0 1.00 0.02 0.02) = 0.000% HA ASN 57 - HB3 SER 77 26.70 +/- 2.76 0.125% * 0.0487% (0.06 1.0 1.00 0.02 0.02) = 0.000% HA PRO 104 - HB3 SER 77 28.54 +/- 2.17 0.095% * 0.0335% (0.04 1.0 1.00 0.02 0.02) = 0.000% HA PRO 112 - HB3 SER 77 29.41 +/- 5.59 0.102% * 0.0190% (0.02 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 2977 (4.37, 3.72, 64.56 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2978 (4.29, 0.94, 23.10 ppm): 13 chemical-shift based assignments, quality = 0.12, support = 0.02, residual support = 0.0324: HA ILE 29 - QG2 VAL 99 6.81 +/- 0.87 27.332% * 7.0407% (0.11 0.02 0.02) = 27.809% kept HA THR 106 - QG2 VAL 99 11.73 +/- 2.58 7.459% * 12.0017% (0.18 0.02 0.02) = 12.937% kept HA PRO 52 - QG2 VAL 99 9.57 +/- 0.92 10.797% * 5.1126% (0.08 0.02 0.18) = 7.977% kept HA VAL 94 - QG2 VAL 99 10.44 +/- 0.88 8.253% * 5.5755% (0.08 0.02 0.02) = 6.650% kept HA ARG+ 84 - QG2 VAL 99 10.16 +/- 0.87 8.780% * 5.1126% (0.08 0.02 0.02) = 6.487% kept HB3 CYS 121 - QG2 VAL 99 17.91 +/- 6.21 3.956% * 11.1531% (0.17 0.02 0.02) = 6.376% kept HA CYS 121 - QG2 VAL 99 18.54 +/- 5.86 3.337% * 12.1898% (0.18 0.02 0.02) = 5.879% kept HA VAL 122 - QG2 VAL 99 17.71 +/- 6.04 4.764% * 8.0450% (0.12 0.02 0.02) = 5.538% kept HA ASP- 36 - QG2 VAL 99 14.48 +/- 0.82 2.930% * 12.1898% (0.18 0.02 0.02) = 5.161% kept HA SER 85 - QG2 VAL 99 11.33 +/- 1.26 6.821% * 5.1126% (0.08 0.02 0.02) = 5.040% kept HA LEU 90 - QG2 VAL 99 15.37 +/- 1.88 2.766% * 9.0304% (0.14 0.02 0.02) = 3.609% kept HA ALA 93 - QG2 VAL 99 12.86 +/- 1.62 5.157% * 4.6674% (0.07 0.02 0.02) = 3.478% kept HA GLU- 56 - QG2 VAL 99 10.73 +/- 1.29 7.648% * 2.7687% (0.04 0.02 0.02) = 3.060% kept Distance limit 4.00 A violated in 18 structures by 2.16 A, eliminated. Peak unassigned. Peak 2979 (4.20, 0.73, 23.17 ppm): 10 chemical-shift based assignments, quality = 0.645, support = 4.78, residual support = 39.0: * O T HA VAL 65 - QG2 VAL 65 2.37 +/- 0.49 84.037% * 91.8754% (0.65 10.0 10.00 4.80 39.16) = 99.554% kept T HA VAL 65 - HG3 LYS+ 44 7.89 +/- 1.77 6.476% * 4.2465% (0.56 1.0 10.00 0.11 0.02) = 0.355% kept T HA VAL 73 - QG2 VAL 65 9.57 +/- 1.12 2.853% * 0.8041% (0.57 1.0 10.00 0.02 0.02) = 0.030% T HB3 SER 49 - QG2 VAL 65 9.69 +/- 1.44 1.796% * 1.1145% (0.78 1.0 10.00 0.02 0.02) = 0.026% T HA VAL 73 - HG3 LYS+ 44 9.27 +/- 1.80 2.122% * 0.7017% (0.49 1.0 10.00 0.02 0.02) = 0.019% T HB3 SER 49 - HG3 LYS+ 44 11.08 +/- 0.93 1.243% * 0.9726% (0.68 1.0 10.00 0.02 0.02) = 0.016% HA ASP- 82 - QG2 VAL 65 16.55 +/- 1.90 0.573% * 0.1085% (0.76 1.0 1.00 0.02 0.02) = 0.001% HA ASP- 82 - HG3 LYS+ 44 14.65 +/- 1.37 0.495% * 0.0947% (0.67 1.0 1.00 0.02 0.02) = 0.001% HA GLU- 12 - QG2 VAL 65 18.11 +/- 2.74 0.275% * 0.0438% (0.31 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 12 - HG3 LYS+ 44 22.59 +/- 1.55 0.130% * 0.0383% (0.27 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 2980 (4.07, 4.07, 64.54 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2981 (4.09, 1.54, 23.11 ppm): 5 chemical-shift based assignments, quality = 0.942, support = 3.3, residual support = 31.9: * O T HA THR 24 - QG2 THR 24 2.96 +/- 0.37 95.804% * 99.6966% (0.94 10.0 10.00 3.30 31.92) = 99.997% kept HB3 SER 49 - QG2 THR 24 14.28 +/- 2.12 1.470% * 0.0730% (0.69 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 63 - QG2 THR 24 14.08 +/- 2.04 1.062% * 0.0902% (0.85 1.0 1.00 0.02 0.02) = 0.001% HA ALA 70 - QG2 THR 24 15.63 +/- 1.36 0.743% * 0.0873% (0.82 1.0 1.00 0.02 0.02) = 0.001% HA THR 46 - QG2 THR 24 14.91 +/- 1.47 0.921% * 0.0529% (0.50 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 2982 (4.02, 3.86, 64.56 ppm): 10 chemical-shift based assignments, quality = 0.0671, support = 0.02, residual support = 0.02: T HB3 SER 85 - HB3 SER 88 8.97 +/- 2.24 34.580% * 21.9664% (0.03 10.00 0.02 0.02) = 57.272% kept HA VAL 13 - HB3 SER 88 15.84 +/- 3.22 10.477% * 11.0998% (0.17 1.00 0.02 0.02) = 8.768% kept T HB3 SER 85 - HB3 SER 77 18.50 +/- 1.44 5.064% * 21.6394% (0.03 10.00 0.02 0.02) = 8.262% kept HB THR 95 - HB3 SER 88 12.45 +/- 2.34 14.641% * 6.7324% (0.10 1.00 0.02 0.02) = 7.432% kept HA THR 38 - HB3 SER 77 14.27 +/- 0.95 11.191% * 8.7557% (0.13 1.00 0.02 0.02) = 7.388% kept HA THR 38 - HB3 SER 88 18.42 +/- 3.61 7.637% * 8.8881% (0.14 1.00 0.02 0.02) = 5.118% kept HB THR 95 - HB3 SER 77 15.96 +/- 1.30 8.147% * 6.6322% (0.10 1.00 0.02 0.02) = 4.074% kept HA VAL 13 - HB3 SER 77 32.14 +/- 1.60 0.919% * 10.9346% (0.17 1.00 0.02 0.02) = 0.758% kept HB3 SER 49 - HB3 SER 88 20.17 +/- 3.74 4.583% * 1.6883% (0.03 1.00 0.02 0.02) = 0.583% kept HB3 SER 49 - HB3 SER 77 22.55 +/- 1.59 2.762% * 1.6631% (0.03 1.00 0.02 0.02) = 0.346% kept Distance limit 3.19 A violated in 19 structures by 4.99 A, eliminated. Peak unassigned. Peak 2983 (3.73, 3.72, 64.54 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2984 (3.52, 0.73, 23.16 ppm): 6 chemical-shift based assignments, quality = 0.74, support = 4.12, residual support = 66.4: * O T HA LYS+ 44 - HG3 LYS+ 44 2.86 +/- 0.44 71.682% * 98.5863% (0.74 10.0 10.00 4.14 66.66) = 99.614% kept T HA LYS+ 44 - QG2 VAL 65 5.67 +/- 1.44 22.739% * 1.1927% (0.89 1.0 10.00 0.02 0.02) = 0.382% kept HA1 GLY 26 - QG2 VAL 65 12.33 +/- 3.01 1.473% * 0.1035% (0.78 1.0 1.00 0.02 0.02) = 0.002% HB2 SER 69 - QG2 VAL 65 11.80 +/- 1.38 1.793% * 0.0175% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 69 - HG3 LYS+ 44 10.15 +/- 1.81 2.085% * 0.0145% (0.11 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 26 - HG3 LYS+ 44 19.71 +/- 1.51 0.228% * 0.0855% (0.64 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 2985 (3.46, 0.95, 23.08 ppm): 6 chemical-shift based assignments, quality = 0.265, support = 0.02, residual support = 0.02: T HA VAL 40 - QG2 VAL 99 8.45 +/- 0.82 17.938% * 34.9883% (0.30 10.00 0.02 0.02) = 38.027% kept T HA VAL 62 - QG2 VAL 99 8.51 +/- 2.05 22.076% * 22.8362% (0.20 10.00 0.02 0.02) = 30.545% kept T HA VAL 80 - QG2 VAL 99 9.77 +/- 0.83 11.995% * 35.2223% (0.30 10.00 0.02 0.02) = 25.598% kept HA1 GLY 71 - QG2 VAL 99 9.63 +/- 0.99 13.853% * 2.6978% (0.23 1.00 0.02 0.02) = 2.264% kept HD3 PRO 31 - QG2 VAL 99 10.93 +/- 1.48 10.435% * 3.1659% (0.27 1.00 0.02 0.02) = 2.002% kept HA ILE 48 - QG2 VAL 99 7.67 +/- 1.00 23.702% * 1.0895% (0.09 1.00 0.02 0.02) = 1.565% kept Distance limit 4.30 A violated in 18 structures by 1.86 A, eliminated. Peak unassigned. Peak 2986 (2.96, 0.95, 23.18 ppm): 3 chemical-shift based assignments, quality = 0.0612, support = 3.31, residual support = 23.1: * T HB2 PHE 21 - QG2 VAL 99 3.54 +/- 0.75 95.857% * 99.1748% (0.06 10.00 3.31 23.14) = 99.982% kept T HE3 LYS+ 113 - QG2 VAL 99 15.44 +/- 5.12 2.350% * 0.4378% (0.03 10.00 0.02 0.02) = 0.011% T HE2 LYS+ 117 - QG2 VAL 99 16.56 +/- 4.76 1.793% * 0.3874% (0.02 10.00 0.02 0.02) = 0.007% Distance limit 3.87 A violated in 1 structures by 0.22 A, kept. Peak 2988 (2.18, 1.01, 23.12 ppm): 9 chemical-shift based assignments, quality = 0.99, support = 2.89, residual support = 34.6: * O HB VAL 99 - QG1 VAL 99 2.12 +/- 0.02 90.761% * 99.4685% (0.99 10.0 2.89 34.64) = 99.992% kept HG2 GLN 102 - QG1 VAL 99 7.59 +/- 1.40 2.830% * 0.0865% (0.86 1.0 0.02 0.02) = 0.003% HB3 PRO 104 - QG1 VAL 99 11.45 +/- 2.79 1.440% * 0.0988% (0.98 1.0 0.02 0.02) = 0.002% HG2 PRO 112 - QG1 VAL 99 11.09 +/- 4.22 1.449% * 0.0980% (0.98 1.0 0.02 0.02) = 0.002% HG2 PRO 104 - QG1 VAL 99 11.00 +/- 3.24 2.080% * 0.0410% (0.41 1.0 0.02 0.02) = 0.001% HB2 ASP- 82 - QG1 VAL 99 12.60 +/- 1.30 0.484% * 0.0894% (0.89 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - QG1 VAL 99 12.25 +/- 1.19 0.559% * 0.0301% (0.30 1.0 0.02 0.02) = 0.000% HG2 MET 126 - QG1 VAL 99 24.29 +/- 7.43 0.227% * 0.0724% (0.72 1.0 0.02 0.02) = 0.000% HG3 MET 126 - QG1 VAL 99 24.61 +/- 7.12 0.170% * 0.0154% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 2989 (2.19, 0.95, 23.16 ppm): 12 chemical-shift based assignments, quality = 0.14, support = 3.12, residual support = 33.9: * O T HB VAL 99 - QG2 VAL 99 2.12 +/- 0.02 67.220% * 92.3614% (0.14 10.0 10.00 3.18 34.64) = 97.946% kept T HG3 MET 97 - QG2 VAL 99 4.32 +/- 1.51 24.805% * 5.1934% (0.03 1.0 10.00 0.52 1.09) = 2.032% kept T HG2 GLN 102 - QG2 VAL 99 8.66 +/- 1.26 1.252% * 0.6873% (0.11 1.0 10.00 0.02 0.02) = 0.014% T HB3 GLU- 75 - QG2 VAL 99 11.73 +/- 1.31 0.463% * 0.2630% (0.04 1.0 10.00 0.02 0.02) = 0.002% T HG2 MET 126 - QG2 VAL 99 24.31 +/- 7.65 0.134% * 0.8973% (0.14 1.0 10.00 0.02 0.02) = 0.002% HG2 PRO 112 - QG2 VAL 99 11.35 +/- 4.06 0.918% * 0.0988% (0.15 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 104 - QG2 VAL 99 12.01 +/- 2.62 0.720% * 0.0897% (0.14 1.0 1.00 0.02 0.02) = 0.001% HB2 ASP- 82 - QG2 VAL 99 11.56 +/- 1.44 0.488% * 0.0727% (0.11 1.0 1.00 0.02 0.02) = 0.001% T HG3 MET 126 - QG2 VAL 99 24.62 +/- 7.36 0.107% * 0.2782% (0.04 1.0 10.00 0.02 0.02) = 0.000% HA1 GLY 58 - QG2 VAL 99 8.56 +/- 1.37 1.483% * 0.0198% (0.03 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 104 - QG2 VAL 99 11.61 +/- 3.03 0.986% * 0.0249% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 50 - QG2 VAL 99 8.10 +/- 0.98 1.423% * 0.0135% (0.02 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 2991 (2.01, 0.73, 23.16 ppm): 30 chemical-shift based assignments, quality = 0.751, support = 3.75, residual support = 44.4: T HB3 GLU- 64 - QG2 VAL 65 4.07 +/- 0.53 31.034% * 85.0062% (0.76 10.00 3.80 44.58) = 92.417% kept HG3 GLU- 64 - QG2 VAL 65 5.27 +/- 0.87 17.853% * 11.4786% (0.61 1.00 3.40 44.58) = 7.179% kept T HB3 GLU- 64 - HG3 LYS+ 44 10.31 +/- 2.07 6.390% * 0.7681% (0.69 10.00 0.02 0.02) = 0.172% kept T HB3 GLU- 75 - HG3 LYS+ 44 10.22 +/- 1.81 7.251% * 0.3636% (0.33 10.00 0.02 0.02) = 0.092% T HB3 GLU- 75 - QG2 VAL 65 13.16 +/- 2.68 3.842% * 0.4024% (0.36 10.00 0.02 0.02) = 0.054% HB3 GLU- 54 - QG2 VAL 65 10.77 +/- 3.22 5.862% * 0.0720% (0.65 1.00 0.02 0.02) = 0.015% HG3 PRO 112 - QG2 VAL 65 12.27 +/- 4.95 3.093% * 0.1073% (0.96 1.00 0.02 0.02) = 0.012% HG2 PRO 112 - QG2 VAL 65 11.71 +/- 5.12 4.714% * 0.0644% (0.58 1.00 0.02 0.02) = 0.011% HG3 GLU- 64 - HG3 LYS+ 44 10.46 +/- 1.82 4.127% * 0.0610% (0.55 1.00 0.02 0.02) = 0.009% HG2 PRO 116 - QG2 VAL 65 14.96 +/- 5.01 2.046% * 0.1090% (0.98 1.00 0.02 0.02) = 0.008% HB3 GLU- 107 - QG2 VAL 65 13.21 +/- 3.58 1.358% * 0.1073% (0.96 1.00 0.02 0.02) = 0.005% HB3 LYS+ 110 - QG2 VAL 65 13.79 +/- 4.65 2.559% * 0.0343% (0.31 1.00 0.02 0.02) = 0.003% HB2 GLU- 18 - QG2 VAL 65 14.93 +/- 1.98 0.741% * 0.1090% (0.98 1.00 0.02 0.02) = 0.003% HB2 LYS+ 108 - QG2 VAL 65 12.84 +/- 3.98 2.833% * 0.0220% (0.20 1.00 0.02 0.02) = 0.002% HB2 GLU- 18 - HG3 LYS+ 44 14.87 +/- 1.25 0.625% * 0.0985% (0.89 1.00 0.02 0.02) = 0.002% HB3 MET 118 - QG2 VAL 65 18.47 +/- 4.61 0.596% * 0.1027% (0.92 1.00 0.02 0.02) = 0.002% HB3 PRO 31 - QG2 VAL 65 15.62 +/- 2.27 0.619% * 0.0929% (0.83 1.00 0.02 0.02) = 0.002% HB3 GLU- 10 - QG2 VAL 65 17.88 +/- 4.15 0.676% * 0.0850% (0.76 1.00 0.02 0.02) = 0.002% HB2 HIS+ 14 - QG2 VAL 65 17.59 +/- 2.83 0.461% * 0.1027% (0.92 1.00 0.02 0.02) = 0.002% HG2 PRO 116 - HG3 LYS+ 44 20.69 +/- 5.88 0.363% * 0.0985% (0.89 1.00 0.02 0.02) = 0.001% HG3 PRO 112 - HG3 LYS+ 44 19.42 +/- 4.33 0.342% * 0.0970% (0.87 1.00 0.02 0.02) = 0.001% HB3 GLU- 107 - HG3 LYS+ 44 20.77 +/- 2.93 0.276% * 0.0970% (0.87 1.00 0.02 0.02) = 0.001% HB3 GLU- 54 - HG3 LYS+ 44 18.54 +/- 2.43 0.382% * 0.0650% (0.58 1.00 0.02 0.02) = 0.001% HB3 PRO 31 - HG3 LYS+ 44 19.16 +/- 0.67 0.274% * 0.0839% (0.75 1.00 0.02 0.02) = 0.001% HG2 PRO 112 - HG3 LYS+ 44 18.79 +/- 4.52 0.391% * 0.0582% (0.52 1.00 0.02 0.02) = 0.001% HB2 HIS+ 14 - HG3 LYS+ 44 21.84 +/- 2.02 0.195% * 0.0928% (0.83 1.00 0.02 0.02) = 0.001% HB3 GLU- 10 - HG3 LYS+ 44 22.44 +/- 2.88 0.211% * 0.0768% (0.69 1.00 0.02 0.02) = 0.001% HB3 MET 118 - HG3 LYS+ 44 24.56 +/- 4.73 0.169% * 0.0928% (0.83 1.00 0.02 0.02) = 0.001% HB3 LYS+ 110 - HG3 LYS+ 44 20.98 +/- 5.31 0.406% * 0.0310% (0.28 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HG3 LYS+ 44 20.24 +/- 3.96 0.311% * 0.0199% (0.18 1.00 0.02 0.02) = 0.000% Reference assignment not found: HB VAL 65 - QG2 VAL 65 Distance limit 3.38 A violated in 0 structures by 0.37 A, kept. Peak 2996 (1.67, 0.95, 23.18 ppm): 10 chemical-shift based assignments, quality = 0.0802, support = 3.71, residual support = 25.8: HG2 ARG+ 22 - QG2 VAL 99 4.70 +/- 1.07 28.418% * 32.4572% (0.04 5.32 42.60) = 48.304% kept HB ILE 100 - QG2 VAL 99 6.00 +/- 0.82 13.238% * 54.7566% (0.12 2.83 13.49) = 37.962% kept HB3 MET 97 - QG2 VAL 99 5.18 +/- 1.20 23.408% * 10.7940% (0.12 0.55 1.09) = 13.232% kept HB3 LYS+ 66 - QG2 VAL 99 7.20 +/- 1.90 13.483% * 0.3816% (0.12 0.02 0.02) = 0.269% kept HD3 LYS+ 55 - QG2 VAL 99 8.82 +/- 2.57 8.424% * 0.2239% (0.07 0.02 0.02) = 0.099% HG13 ILE 19 - QG2 VAL 99 7.37 +/- 0.73 6.053% * 0.1773% (0.05 0.02 0.02) = 0.056% HG2 PRO 52 - QG2 VAL 99 8.49 +/- 1.11 4.323% * 0.1221% (0.04 0.02 0.18) = 0.028% HG3 ARG+ 84 - QG2 VAL 99 11.84 +/- 1.01 1.423% * 0.3303% (0.10 0.02 0.02) = 0.025% HB3 LYS+ 81 - QG2 VAL 99 14.22 +/- 0.87 0.800% * 0.3650% (0.11 0.02 0.02) = 0.015% HB3 MET 126 - QG2 VAL 99 23.59 +/- 7.63 0.429% * 0.3919% (0.12 0.02 0.02) = 0.009% Reference assignment not found: HB3 ARG+ 22 - QG2 VAL 99 Distance limit 3.79 A violated in 0 structures by 0.09 A, kept. Peak 2997 (1.59, 1.02, 23.13 ppm): 9 chemical-shift based assignments, quality = 0.642, support = 0.768, residual support = 0.161: HB3 PRO 52 - QG1 VAL 99 9.54 +/- 1.17 11.114% * 90.0069% (0.66 0.84 0.18) = 90.645% kept HD3 LYS+ 32 - QG1 VAL 99 10.63 +/- 1.92 11.812% * 2.5005% (0.77 0.02 0.02) = 2.676% kept HB ILE 19 - QG1 VAL 99 7.23 +/- 1.04 24.602% * 0.7752% (0.24 0.02 0.02) = 1.728% kept HB3 LYS+ 32 - QG1 VAL 99 11.61 +/- 2.05 7.038% * 2.5738% (0.79 0.02 0.02) = 1.641% kept HG LEU 17 - QG1 VAL 99 8.15 +/- 1.94 19.305% * 0.6952% (0.21 0.02 0.02) = 1.216% kept HG2 LYS+ 110 - QG1 VAL 99 13.75 +/- 3.54 7.192% * 1.6911% (0.52 0.02 0.02) = 1.102% kept HD3 LYS+ 60 - QG1 VAL 99 9.90 +/- 2.35 13.920% * 0.5518% (0.17 0.02 0.02) = 0.696% kept HG3 LYS+ 78 - QG1 VAL 99 14.21 +/- 1.11 3.163% * 0.7752% (0.24 0.02 0.02) = 0.222% kept HD3 LYS+ 81 - QG1 VAL 99 16.76 +/- 0.87 1.855% * 0.4302% (0.13 0.02 0.02) = 0.072% Distance limit 3.87 A violated in 18 structures by 1.98 A, eliminated. Peak unassigned. Peak 2999 (1.55, 1.54, 23.11 ppm): 1 diagonal assignment: * QG2 THR 24 - QG2 THR 24 (0.93) kept Peak 3002 (1.58, 1.02, 23.15 ppm): 11 chemical-shift based assignments, quality = 0.281, support = 0.487, residual support = 0.0953: HB3 PRO 52 - QG1 VAL 99 9.54 +/- 1.17 6.245% * 70.2634% (0.29 0.84 0.18) = 48.577% kept HG12 ILE 29 - QG1 VAL 99 5.47 +/- 1.38 30.273% * 10.3854% (0.17 0.21 0.02) = 34.803% kept HB ILE 19 - QG1 VAL 99 7.23 +/- 1.04 14.863% * 2.8671% (0.51 0.02 0.02) = 4.717% kept HG LEU 17 - QG1 VAL 99 8.15 +/- 1.94 11.427% * 2.6882% (0.47 0.02 0.02) = 3.400% kept HD3 LYS+ 60 - QG1 VAL 99 9.90 +/- 2.35 10.845% * 2.3318% (0.41 0.02 0.02) = 2.799% kept HD3 LYS+ 32 - QG1 VAL 99 10.63 +/- 1.92 7.742% * 2.3318% (0.41 0.02 0.02) = 1.998% kept HB3 LYS+ 32 - QG1 VAL 99 11.61 +/- 2.05 4.142% * 4.2772% (0.76 0.02 0.02) = 1.961% kept QB ALA 42 - QG1 VAL 99 9.39 +/- 0.74 6.759% * 0.9867% (0.17 0.02 0.02) = 0.738% kept HG2 LYS+ 110 - QG1 VAL 99 13.75 +/- 3.54 5.307% * 1.1051% (0.20 0.02 0.02) = 0.649% kept HD3 LYS+ 81 - QG1 VAL 99 16.76 +/- 0.87 1.113% * 1.9870% (0.35 0.02 0.02) = 0.245% kept HB3 LEU 90 - QG1 VAL 99 16.42 +/- 2.58 1.284% * 0.7762% (0.14 0.02 0.02) = 0.110% kept Distance limit 3.87 A violated in 6 structures by 0.95 A, kept. Not enough total support, support cutoff is 0.54 Peak unassigned. Peak 3004 (1.46, 0.73, 23.14 ppm): 22 chemical-shift based assignments, quality = 0.495, support = 3.39, residual support = 47.2: * O T HB3 LYS+ 44 - HG3 LYS+ 44 2.85 +/- 0.15 27.195% * 43.2044% (0.32 10.0 10.00 4.02 66.66) = 70.060% kept HG2 PRO 59 - QG2 VAL 65 4.58 +/- 1.84 15.698% * 14.9446% (0.94 1.0 1.00 2.33 1.58) = 13.989% kept HG3 LYS+ 60 - QG2 VAL 65 6.24 +/- 1.46 8.284% * 13.8519% (0.94 1.0 1.00 2.16 2.39) = 6.843% kept HG13 ILE 48 - QG2 VAL 65 5.46 +/- 1.62 6.235% * 9.6750% (0.99 1.0 1.00 1.42 2.47) = 3.597% kept HB3 LEU 67 - HG3 LYS+ 44 5.65 +/- 1.85 8.580% * 5.5310% (0.80 1.0 1.00 1.01 2.30) = 2.830% kept HB3 LEU 67 - QG2 VAL 65 7.54 +/- 1.23 4.373% * 5.7897% (0.86 1.0 1.00 0.98 0.22) = 1.510% kept HG13 ILE 48 - HG3 LYS+ 44 7.56 +/- 1.29 2.101% * 5.4610% (0.92 1.0 1.00 0.86 0.02) = 0.684% kept T HB3 LYS+ 44 - QG2 VAL 65 6.25 +/- 1.99 10.896% * 0.4633% (0.34 1.0 10.00 0.02 0.02) = 0.301% kept HG3 LYS+ 55 - QG2 VAL 65 8.51 +/- 3.86 8.644% * 0.3054% (0.15 1.0 1.00 0.29 0.02) = 0.157% kept HG3 PRO 52 - QG2 VAL 65 9.73 +/- 2.71 1.235% * 0.1254% (0.92 1.0 1.00 0.02 0.02) = 0.009% HG2 PRO 59 - HG3 LYS+ 44 11.66 +/- 2.08 0.660% * 0.1198% (0.87 1.0 1.00 0.02 0.02) = 0.005% HG3 LYS+ 60 - HG3 LYS+ 44 11.65 +/- 1.75 0.634% * 0.1198% (0.87 1.0 1.00 0.02 0.02) = 0.005% HG3 LYS+ 113 - QG2 VAL 65 13.78 +/- 6.55 2.491% * 0.0269% (0.20 1.0 1.00 0.02 0.02) = 0.004% HG3 ARG+ 22 - QG2 VAL 65 9.76 +/- 2.50 1.114% * 0.0210% (0.15 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 52 - HG3 LYS+ 44 15.89 +/- 0.85 0.172% * 0.1169% (0.85 1.0 1.00 0.02 0.02) = 0.001% QB ALA 70 - QG2 VAL 65 12.24 +/- 1.08 0.455% * 0.0419% (0.31 1.0 1.00 0.02 0.02) = 0.001% QB ALA 70 - HG3 LYS+ 44 12.43 +/- 1.57 0.368% * 0.0391% (0.29 1.0 1.00 0.02 0.02) = 0.001% HG LEU 90 - QG2 VAL 65 19.55 +/- 3.01 0.110% * 0.0510% (0.37 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 55 - HG3 LYS+ 44 15.59 +/- 3.56 0.279% * 0.0195% (0.14 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 113 - HG3 LYS+ 44 20.77 +/- 6.83 0.184% * 0.0251% (0.18 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 22 - HG3 LYS+ 44 14.67 +/- 1.56 0.206% * 0.0195% (0.14 1.0 1.00 0.02 0.02) = 0.000% HG LEU 90 - HG3 LYS+ 44 21.53 +/- 3.36 0.084% * 0.0475% (0.35 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 3015 (1.00, 1.01, 23.12 ppm): 1 diagonal assignment: * QG1 VAL 99 - QG1 VAL 99 (0.88) kept Peak 3016 (0.95, 0.95, 23.15 ppm): 1 diagonal assignment: * QG2 VAL 99 - QG2 VAL 99 (0.11) kept Peak 3020 (0.74, 1.01, 23.14 ppm): 8 chemical-shift based assignments, quality = 0.607, support = 1.19, residual support = 1.53: QG2 ILE 101 - QG1 VAL 99 4.72 +/- 1.36 22.447% * 43.5558% (0.36 1.91 2.21) = 51.022% kept QD1 ILE 68 - QG1 VAL 99 4.76 +/- 1.20 20.961% * 31.5444% (0.88 0.57 1.16) = 34.506% kept QG2 VAL 65 - QG1 VAL 99 3.88 +/- 2.44 34.596% * 5.3973% (0.93 0.09 0.02) = 9.744% kept QG2 ILE 48 - QG1 VAL 99 7.57 +/- 1.30 4.730% * 15.4207% (0.57 0.43 0.02) = 3.806% kept HG3 LYS+ 66 - QG1 VAL 99 6.72 +/- 1.98 5.781% * 1.2267% (0.97 0.02 0.02) = 0.370% kept HG3 LYS+ 44 - QG1 VAL 99 7.45 +/- 1.43 3.891% * 1.2267% (0.97 0.02 0.02) = 0.249% kept QG1 VAL 40 - QG1 VAL 99 7.89 +/- 0.90 3.035% * 1.0735% (0.85 0.02 0.02) = 0.170% kept HG LEU 74 - QG1 VAL 99 7.59 +/- 1.13 4.560% * 0.5549% (0.44 0.02 0.02) = 0.132% kept Distance limit 3.02 A violated in 0 structures by 0.18 A, kept. Peak 3021 (0.74, 0.73, 23.16 ppm): 2 diagonal assignments: * QG2 VAL 65 - QG2 VAL 65 (0.97) kept HG3 LYS+ 44 - HG3 LYS+ 44 (0.88) kept Peak 3023 (0.59, 0.58, 23.10 ppm): 1 diagonal assignment: * QD1 LEU 23 - QD1 LEU 23 (0.27) kept Peak 3024 (0.58, 1.01, 23.13 ppm): 3 chemical-shift based assignments, quality = 0.523, support = 1.34, residual support = 11.8: T QD1 ILE 101 - QG1 VAL 99 2.95 +/- 0.66 45.290% * 75.2984% (0.44 10.00 1.07 2.21) = 72.582% kept * QD1 LEU 23 - QG1 VAL 99 2.72 +/- 0.82 52.730% * 24.4205% (0.75 1.00 2.04 37.09) = 27.407% kept QG2 VAL 122 - QG1 VAL 99 14.51 +/- 5.00 1.980% * 0.2811% (0.88 1.00 0.02 0.02) = 0.012% Distance limit 3.08 A violated in 0 structures by 0.01 A, kept. Peak 3025 (0.57, 0.73, 23.12 ppm): 6 chemical-shift based assignments, quality = 0.471, support = 1.49, residual support = 4.41: T QD1 ILE 101 - QG2 VAL 65 5.24 +/- 2.55 38.011% * 97.8444% (0.47 10.00 1.50 4.44) = 99.378% kept T QD1 ILE 101 - HG3 LYS+ 44 10.53 +/- 1.36 9.862% * 1.3022% (0.47 10.00 0.02 0.02) = 0.343% kept QD1 LEU 23 - QG2 VAL 65 5.45 +/- 2.51 33.564% * 0.1946% (0.70 1.00 0.02 0.02) = 0.175% kept QD1 LEU 23 - HG3 LYS+ 44 9.96 +/- 0.89 10.251% * 0.1943% (0.70 1.00 0.02 0.02) = 0.053% QG2 VAL 122 - QG2 VAL 65 15.03 +/- 4.88 4.513% * 0.2325% (0.84 1.00 0.02 0.02) = 0.028% QG2 VAL 122 - HG3 LYS+ 44 20.78 +/- 5.91 3.799% * 0.2321% (0.84 1.00 0.02 0.02) = 0.024% Distance limit 3.10 A violated in 8 structures by 1.50 A, kept. Peak 3026 (0.12, 1.01, 23.14 ppm): 1 chemical-shift based assignment, quality = 0.989, support = 0.02, residual support = 0.02: QG2 VAL 47 - QG1 VAL 99 3.86 +/- 0.97 100.000% *100.0000% (0.99 0.02 0.02) = 100.000% kept Distance limit 3.87 A violated in 1 structures by 0.41 A, kept. Not enough support, support cutoff is 0.27 Peak unassigned. Peak 3027 (0.11, 0.95, 23.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3028 (0.11, 0.73, 23.12 ppm): 2 chemical-shift based assignments, quality = 0.839, support = 2.45, residual support = 21.9: * T QG2 VAL 47 - HG3 LYS+ 44 4.23 +/- 0.54 49.739% * 64.7370% (0.84 10.00 3.20 33.49) = 64.499% kept T QG2 VAL 47 - QG2 VAL 65 4.32 +/- 1.46 50.261% * 35.2630% (0.84 10.00 1.09 0.97) = 35.501% kept Distance limit 3.78 A violated in 0 structures by 0.07 A, kept. Peak 3040 (2.49, 5.29, 23.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3045 (7.01, 5.32, 62.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3049 (0.92, 5.26, 62.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3050 (4.16, 5.35, 62.54 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3051 (4.15, 5.44, 62.52 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3052 (4.13, 5.42, 62.56 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3053 (4.03, 5.31, 62.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3054 (2.69, 5.30, 62.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3055 (4.17, 5.26, 62.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3056 (0.93, 5.78, 62.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3057 (0.93, 5.67, 62.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3058 (0.93, 5.64, 62.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3059 (0.92, 5.50, 62.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3060 (0.92, 5.26, 62.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3061 (4.32, 5.51, 61.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3062 (4.33, 5.34, 61.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3063 (4.32, 5.37, 61.86 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3064 (4.32, 5.26, 61.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3065 (2.06, 5.30, 61.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3066 (3.63, 5.31, 61.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3067 (1.34, 5.35, 61.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3068 (5.37, 5.36, 60.03 ppm): 1 diagonal assignment: * HA THR 79 - HA THR 79 (0.93) kept Peak 3069 (4.73, 5.37, 60.01 ppm): 6 chemical-shift based assignments, quality = 0.522, support = 3.33, residual support = 24.3: HA THR 39 - HA THR 79 3.37 +/- 0.76 94.220% * 97.4596% (0.52 3.33 24.32) = 99.967% kept HA LYS+ 20 - HA THR 79 14.53 +/- 0.73 1.532% * 0.9983% (0.89 0.02 0.02) = 0.017% HA VAL 99 - HA THR 79 14.28 +/- 1.29 1.990% * 0.2776% (0.25 0.02 0.02) = 0.006% HA2 GLY 30 - HA THR 79 19.74 +/- 2.14 0.720% * 0.6751% (0.60 0.02 0.02) = 0.005% HA THR 61 - HA THR 79 18.99 +/- 1.55 0.705% * 0.4178% (0.37 0.02 0.02) = 0.003% HA GLN 16 - HA THR 79 18.64 +/- 1.51 0.832% * 0.1717% (0.15 0.02 0.02) = 0.002% Distance limit 3.64 A violated in 1 structures by 0.18 A, kept. Peak 3070 (4.49, 5.37, 60.01 ppm): 9 chemical-shift based assignments, quality = 0.821, support = 3.26, residual support = 31.4: * O HB THR 79 - HA THR 79 3.00 +/- 0.04 87.778% * 98.1788% (0.82 10.0 3.26 31.48) = 99.865% kept HA SER 77 - HA THR 79 6.68 +/- 0.37 8.178% * 1.3939% (0.98 1.0 0.24 0.02) = 0.132% kept HB THR 46 - HA THR 79 11.02 +/- 1.20 1.985% * 0.0327% (0.27 1.0 0.02 0.02) = 0.001% HA CYS 123 - HA THR 79 31.03 +/-10.71 0.438% * 0.1175% (0.98 1.0 0.02 0.02) = 0.001% HA LYS+ 32 - HA THR 79 17.51 +/- 1.33 0.467% * 0.0807% (0.68 1.0 0.02 0.02) = 0.000% HA ILE 100 - HA THR 79 17.78 +/- 1.55 0.452% * 0.0363% (0.30 1.0 0.02 0.02) = 0.000% HA MET 126 - HA THR 79 34.73 +/-12.22 0.281% * 0.0572% (0.48 1.0 0.02 0.02) = 0.000% HA LYS+ 55 - HA THR 79 23.52 +/- 3.00 0.223% * 0.0665% (0.56 1.0 0.02 0.02) = 0.000% HA GLN 102 - HA THR 79 23.06 +/- 0.97 0.197% * 0.0363% (0.30 1.0 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 3071 (1.37, 5.29, 60.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3072 (1.10, 5.36, 60.06 ppm): 4 chemical-shift based assignments, quality = 0.892, support = 3.48, residual support = 31.5: * O QG2 THR 79 - HA THR 79 2.08 +/- 0.07 96.466% * 99.8947% (0.89 10.0 3.48 31.48) = 99.998% kept QG2 THR 95 - HA THR 79 7.14 +/- 1.24 3.283% * 0.0412% (0.37 1.0 0.02 0.02) = 0.001% QG2 THR 61 - HA THR 79 17.05 +/- 1.33 0.187% * 0.0487% (0.44 1.0 0.02 0.02) = 0.000% HD3 LYS+ 111 - HA THR 79 26.60 +/- 5.09 0.064% * 0.0154% (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 3073 (8.58, 5.35, 59.83 ppm): 4 chemical-shift based assignments, quality = 0.525, support = 3.78, residual support = 27.4: * O HN VAL 80 - HA THR 79 2.57 +/- 0.08 90.676% * 90.8298% (0.52 10.0 3.80 27.39) = 99.177% kept HN THR 39 - HA THR 79 6.05 +/- 0.62 7.547% * 9.0417% (0.51 1.0 2.04 24.32) = 0.822% kept HN VAL 73 - HA THR 79 12.76 +/- 0.92 0.818% * 0.0958% (0.55 1.0 0.02 0.02) = 0.001% HN LYS+ 20 - HA THR 79 11.90 +/- 0.79 0.958% * 0.0328% (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 3074 (5.78, 5.26, 59.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3075 (6.70, 5.31, 59.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3110 (8.97, 5.27, 55.99 ppm): 6 chemical-shift based assignments, quality = 0.275, support = 4.08, residual support = 24.9: * O HN ARG+ 22 - HA PHE 21 2.25 +/- 0.07 56.087% * 53.2386% (0.27 10.0 4.17 19.07) = 76.274% kept O HN PHE 21 - HA PHE 21 2.93 +/- 0.01 25.364% * 29.5444% (0.15 10.0 4.34 53.42) = 19.142% kept HN MET 97 - HA PHE 21 4.27 +/- 1.09 14.706% * 11.6490% (0.85 1.0 1.40 2.64) = 4.376% kept HN ILE 19 - HA PHE 21 7.53 +/- 0.36 1.521% * 4.8701% (0.97 1.0 0.51 11.18) = 0.189% kept HN LEU 17 - HA PHE 21 9.16 +/- 1.19 1.045% * 0.6553% (0.67 1.0 0.10 4.79) = 0.017% HN THR 96 - HA PHE 21 8.19 +/- 0.82 1.277% * 0.0426% (0.22 1.0 0.02 0.02) = 0.001% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 3111 (5.28, 5.27, 56.01 ppm): 1 diagonal assignment: * HA PHE 21 - HA PHE 21 (0.89) kept Peak 3121 (0.93, 5.27, 55.83 ppm): 11 chemical-shift based assignments, quality = 0.262, support = 3.26, residual support = 23.9: * QG2 VAL 99 - HA PHE 21 2.44 +/- 0.69 67.917% * 30.2120% (0.17 3.89 23.14) = 74.058% kept QD1 LEU 17 - HA PHE 21 5.94 +/- 1.90 11.394% * 35.0757% (0.62 1.26 4.79) = 14.425% kept QG2 ILE 29 - HA PHE 21 5.96 +/- 0.82 10.021% * 31.3660% (0.40 1.74 53.48) = 11.344% kept HG12 ILE 68 - HA PHE 21 8.72 +/- 1.17 3.047% * 0.4844% (0.54 0.02 0.02) = 0.053% HG3 LYS+ 110 - HA PHE 21 17.36 +/- 5.07 2.425% * 0.4471% (0.50 0.02 0.02) = 0.039% QG2 VAL 62 - HA PHE 21 11.39 +/- 1.91 1.320% * 0.4471% (0.50 0.02 0.02) = 0.021% QG2 VAL 80 - HA PHE 21 10.94 +/- 0.73 1.146% * 0.3836% (0.42 0.02 0.02) = 0.016% QG2 VAL 73 - HA PHE 21 11.45 +/- 1.37 1.083% * 0.3836% (0.42 0.02 0.02) = 0.015% QG1 VAL 105 - HA PHE 21 13.15 +/- 2.22 0.697% * 0.5572% (0.62 0.02 0.02) = 0.014% QG2 VAL 105 - HA PHE 21 13.39 +/- 2.40 0.664% * 0.5572% (0.62 0.02 0.02) = 0.013% HG3 LYS+ 117 - HA PHE 21 20.28 +/- 6.22 0.286% * 0.0862% (0.10 0.02 0.02) = 0.001% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 3146 (9.55, 5.29, 55.83 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3147 (9.31, 5.98, 53.57 ppm): 2 chemical-shift based assignments, quality = 0.649, support = 5.04, residual support = 30.2: * O HN ILE 29 - HA ASP- 28 2.43 +/- 0.10 67.375% * 95.5212% (0.66 10.0 5.11 30.78) = 97.780% kept HN LEU 23 - HA ASP- 28 3.97 +/- 1.28 32.625% * 4.4788% (0.29 1.0 2.10 2.69) = 2.220% kept Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 3148 (5.98, 5.98, 53.57 ppm): 1 diagonal assignment: * HA ASP- 28 - HA ASP- 28 (0.85) kept Peak 3149 (5.20, 5.97, 53.58 ppm): 1 chemical-shift based assignment, quality = 0.677, support = 2.0, residual support = 4.0: * T HA ARG+ 22 - HA ASP- 28 4.02 +/- 1.33 100.000% *100.0000% (0.68 10.00 2.00 4.00) = 100.000% kept Distance limit 4.00 A violated in 2 structures by 0.54 A, kept. Peak 3165 (2.38, 5.97, 53.61 ppm): 6 chemical-shift based assignments, quality = 0.683, support = 3.34, residual support = 41.8: * O T HB3 ASP- 28 - HA ASP- 28 2.69 +/- 0.22 90.432% * 99.6722% (0.68 10.0 10.00 3.35 41.82) = 99.993% kept HB3 GLU- 50 - HA ASP- 28 9.65 +/- 2.15 3.536% * 0.0937% (0.64 1.0 1.00 0.02 0.02) = 0.004% HG2 PRO 112 - HA ASP- 28 14.78 +/- 5.59 2.648% * 0.0772% (0.53 1.0 1.00 0.02 0.02) = 0.002% HG3 GLU- 50 - HA ASP- 28 10.48 +/- 2.30 2.665% * 0.0300% (0.21 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 78 - HA ASP- 28 19.55 +/- 1.63 0.253% * 0.1080% (0.74 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 64 - HA ASP- 28 17.05 +/- 2.58 0.467% * 0.0189% (0.13 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 3166 (2.14, 5.98, 53.56 ppm): 11 chemical-shift based assignments, quality = 0.947, support = 3.0, residual support = 41.8: * O T HB2 ASP- 28 - HA ASP- 28 2.42 +/- 0.20 91.433% * 99.4340% (0.95 10.0 10.00 3.00 41.82) = 99.995% kept HG2 PRO 112 - HA ASP- 28 14.78 +/- 5.59 1.680% * 0.0920% (0.88 1.0 1.00 0.02 0.02) = 0.002% HB VAL 47 - HA ASP- 28 10.73 +/- 1.33 1.297% * 0.0649% (0.62 1.0 1.00 0.02 0.02) = 0.001% HB VAL 105 - HA ASP- 28 15.40 +/- 3.65 1.374% * 0.0608% (0.58 1.0 1.00 0.02 0.02) = 0.001% HB VAL 87 - HA ASP- 28 13.99 +/- 4.03 1.154% * 0.0342% (0.33 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 104 - HA ASP- 28 15.74 +/- 4.58 1.171% * 0.0223% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 56 - HA ASP- 28 14.62 +/- 2.60 0.624% * 0.0377% (0.36 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 45 - HA ASP- 28 18.13 +/- 1.06 0.241% * 0.0803% (0.77 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HA ASP- 28 19.50 +/- 1.74 0.237% * 0.0759% (0.72 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 78 - HA ASP- 28 19.40 +/- 1.94 0.213% * 0.0803% (0.77 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 43 - HA ASP- 28 13.59 +/- 0.70 0.576% * 0.0176% (0.17 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 3167 (8.88, 5.57, 52.75 ppm): 3 chemical-shift based assignments, quality = 0.431, support = 6.27, residual support = 43.3: * O HN ILE 68 - HA LEU 67 2.38 +/- 0.09 98.497% * 99.7849% (0.43 10.0 6.27 43.30) = 99.999% kept HN GLN 102 - HA LEU 67 11.11 +/- 1.87 1.286% * 0.0392% (0.17 1.0 0.02 0.02) = 0.001% HN ASP- 36 - HA LEU 67 18.49 +/- 0.95 0.217% * 0.1759% (0.76 1.0 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 3168 (5.57, 5.57, 52.76 ppm): 1 diagonal assignment: * HA LEU 67 - HA LEU 67 (0.76) kept Peak 3173 (1.21, 5.56, 52.82 ppm): 3 chemical-shift based assignments, quality = 0.842, support = 6.83, residual support = 135.0: * O T HB2 LEU 67 - HA LEU 67 2.50 +/- 0.28 87.696% * 98.2327% (0.84 10.0 10.00 6.84 135.20) = 99.828% kept HG12 ILE 100 - HA LEU 67 7.65 +/- 2.71 8.669% * 1.6774% (0.52 1.0 1.00 0.55 9.70) = 0.169% kept HB3 ARG+ 22 - HA LEU 67 8.30 +/- 1.75 3.634% * 0.0899% (0.77 1.0 1.00 0.02 0.02) = 0.004% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 3174 (0.91, 5.57, 52.81 ppm): 13 chemical-shift based assignments, quality = 0.737, support = 6.9, residual support = 118.2: * QD1 LEU 67 - HA LEU 67 2.70 +/- 0.76 51.234% * 65.5978% (0.79 7.17 135.20) = 81.542% kept HG12 ILE 68 - HA LEU 67 4.22 +/- 0.94 22.837% * 33.1532% (0.50 5.74 43.30) = 18.370% kept QG1 VAL 47 - HA LEU 67 5.56 +/- 1.07 11.331% * 0.1704% (0.74 0.02 0.02) = 0.047% QG2 VAL 40 - HA LEU 67 6.54 +/- 0.84 5.734% * 0.1559% (0.67 0.02 0.02) = 0.022% QG1 VAL 80 - HA LEU 67 9.09 +/- 1.13 2.032% * 0.0839% (0.36 0.02 0.02) = 0.004% QG2 VAL 80 - HA LEU 67 11.15 +/- 0.93 1.030% * 0.1559% (0.67 0.02 0.02) = 0.004% QD1 LEU 17 - HA LEU 67 9.51 +/- 1.99 2.793% * 0.0567% (0.25 0.02 0.02) = 0.004% HG3 LYS+ 110 - HA LEU 67 19.14 +/- 5.82 0.920% * 0.1320% (0.57 0.02 0.02) = 0.003% QG2 VAL 87 - HA LEU 67 16.12 +/- 2.28 0.417% * 0.1559% (0.67 0.02 0.02) = 0.002% QG2 VAL 105 - HA LEU 67 14.57 +/- 2.39 0.660% * 0.0630% (0.27 0.02 0.02) = 0.001% QG1 VAL 105 - HA LEU 67 14.27 +/- 2.15 0.657% * 0.0509% (0.22 0.02 0.02) = 0.001% HG3 LYS+ 117 - HA LEU 67 21.83 +/- 5.89 0.163% * 0.1930% (0.83 0.02 0.02) = 0.001% QG2 VAL 125 - HA LEU 67 22.93 +/- 7.19 0.193% * 0.0315% (0.14 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 3178 (-0.10, 5.28, 51.29 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3201 (0.89, 5.29, 43.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3202 (8.72, 5.32, 43.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3203 (9.28, 5.30, 43.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3204 (7.82, 5.29, 42.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3216 (8.27, 5.30, 41.59 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3220 (6.60, 5.30, 39.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3221 (7.72, 5.34, 39.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3222 (6.25, 5.28, 39.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3229 (1.99, 5.29, 39.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3231 (4.85, 5.28, 39.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3244 (7.02, 5.34, 34.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3249 (8.28, 5.33, 72.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3250 (4.93, 5.30, 71.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3260 (9.49, 5.29, 29.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3273 (4.73, 5.29, 27.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3274 (9.50, 5.33, 26.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3298 (0.82, 0.82, 21.27 ppm): 2 diagonal assignments: * QG1 VAL 94 - QG1 VAL 94 (0.46) kept QG2 VAL 13 - QG2 VAL 13 (0.05) kept Peak 3300 (0.91, 0.91, 20.89 ppm): 2 diagonal assignments: * HG3 LYS+ 110 - HG3 LYS+ 110 (0.32) kept QG2 VAL 87 - QG2 VAL 87 (0.19) kept Peak 3301 (0.84, 0.83, 20.87 ppm): 1 diagonal assignment: * QG2 VAL 13 - QG2 VAL 13 (0.72) kept Peak 3302 (1.38, 1.37, 18.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QB ALA 91 - QB ALA 91 Peak unassigned. Peak 3303 (0.86, 0.86, 17.88 ppm): 1 diagonal assignment: * QG2 ILE 100 - QG2 ILE 100 (0.34) kept Peak 3304 (2.06, 0.71, 17.86 ppm): 26 chemical-shift based assignments, quality = 0.836, support = 7.12, residual support = 174.7: * O HB ILE 101 - QG2 ILE 101 2.10 +/- 0.02 62.040% * 94.0849% (0.84 10.0 7.16 175.97) = 99.303% kept HG2 PRO 112 - QG2 ILE 101 8.54 +/- 4.57 7.961% * 4.9259% (0.68 1.0 1.28 0.02) = 0.667% kept HB3 LYS+ 110 - QG2 ILE 101 10.26 +/- 4.38 11.341% * 0.0866% (0.16 1.0 0.09 0.02) = 0.017% HG2 GLN 16 - QG2 ILE 101 14.01 +/- 2.94 4.656% * 0.0594% (0.53 1.0 0.02 0.02) = 0.005% HB2 LYS+ 110 - QG2 ILE 101 10.23 +/- 4.30 4.235% * 0.0292% (0.26 1.0 0.02 0.02) = 0.002% HB3 GLU- 75 - QG2 ILE 68 7.87 +/- 1.38 1.704% * 0.0442% (0.39 1.0 0.02 0.02) = 0.001% HD3 LYS+ 110 - QG2 ILE 101 11.29 +/- 4.35 1.751% * 0.0358% (0.32 1.0 0.02 0.02) = 0.001% HB ILE 101 - QG2 ILE 68 8.83 +/- 1.72 1.352% * 0.0459% (0.41 1.0 0.02 0.02) = 0.001% HB VAL 62 - QG2 ILE 101 12.55 +/- 2.42 0.389% * 0.1012% (0.90 1.0 0.02 0.02) = 0.001% HB3 LYS+ 120 - QG2 ILE 101 18.95 +/- 6.00 0.435% * 0.0762% (0.68 1.0 0.02 0.02) = 0.001% HB VAL 62 - QG2 ILE 68 12.41 +/- 2.58 0.424% * 0.0494% (0.44 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - QG2 ILE 101 15.91 +/- 1.34 0.154% * 0.0907% (0.81 1.0 0.02 0.02) = 0.000% HD3 LYS+ 110 - QG2 ILE 68 17.05 +/- 6.50 0.800% * 0.0174% (0.16 1.0 0.02 0.02) = 0.000% HB2 GLU- 45 - QG2 ILE 101 15.26 +/- 1.82 0.204% * 0.0636% (0.57 1.0 0.02 0.02) = 0.000% HG3 PRO 86 - QG2 ILE 101 17.02 +/- 2.95 0.205% * 0.0511% (0.45 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - QG2 ILE 68 15.66 +/- 4.64 0.251% * 0.0375% (0.33 1.0 0.02 0.02) = 0.000% HB2 LYS+ 110 - QG2 ILE 68 16.72 +/- 5.82 0.510% * 0.0142% (0.13 1.0 0.02 0.02) = 0.000% HB3 LYS+ 120 - QG2 ILE 68 23.42 +/- 6.68 0.149% * 0.0371% (0.33 1.0 0.02 0.02) = 0.000% HB2 GLU- 45 - QG2 ILE 68 15.08 +/- 0.78 0.172% * 0.0310% (0.28 1.0 0.02 0.02) = 0.000% HG2 GLN 16 - QG2 ILE 68 17.55 +/- 2.29 0.142% * 0.0290% (0.26 1.0 0.02 0.02) = 0.000% HG3 PRO 86 - QG2 ILE 68 16.31 +/- 2.08 0.164% * 0.0249% (0.22 1.0 0.02 0.02) = 0.000% HB3 LYS+ 110 - QG2 ILE 68 16.83 +/- 5.81 0.395% * 0.0090% (0.08 1.0 0.02 0.02) = 0.000% HB VAL 125 - QG2 ILE 101 20.62 +/- 6.20 0.139% * 0.0234% (0.21 1.0 0.02 0.02) = 0.000% HB2 MET 118 - QG2 ILE 101 17.77 +/- 3.97 0.204% * 0.0142% (0.13 1.0 0.02 0.02) = 0.000% HB VAL 125 - QG2 ILE 68 25.13 +/- 7.61 0.131% * 0.0114% (0.10 1.0 0.02 0.02) = 0.000% HB2 MET 118 - QG2 ILE 68 22.77 +/- 4.74 0.090% * 0.0069% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 3305 (9.31, 0.95, 17.31 ppm): 2 chemical-shift based assignments, quality = 0.912, support = 6.61, residual support = 80.3: * HN ILE 29 - QG2 ILE 29 3.49 +/- 0.36 88.253% * 91.7970% (0.92 6.68 81.12) = 98.825% kept HN LEU 23 - QG2 ILE 29 7.19 +/- 0.69 11.747% * 8.2030% (0.52 1.05 13.33) = 1.175% kept Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 3306 (0.91, 3.93, 56.31 ppm): 13 chemical-shift based assignments, quality = 0.582, support = 5.11, residual support = 35.5: QG2 VAL 40 - HA LEU 74 3.30 +/- 0.59 49.365% * 55.2500% (0.55 6.02 38.50) = 73.785% kept * QD1 LEU 67 - HA LEU 74 4.64 +/- 1.41 27.968% * 31.2692% (0.69 2.70 29.63) = 23.659% kept HG12 ILE 68 - HA LEU 74 6.71 +/- 1.19 7.809% * 11.8243% (0.65 1.08 1.76) = 2.498% kept QG2 VAL 80 - HA LEU 74 9.47 +/- 0.68 2.545% * 0.2714% (0.81 0.02 0.02) = 0.019% QG1 VAL 47 - HA LEU 74 9.81 +/- 1.31 2.234% * 0.2078% (0.62 0.02 0.02) = 0.013% QG1 VAL 80 - HA LEU 74 7.82 +/- 0.98 4.779% * 0.0841% (0.25 0.02 0.02) = 0.011% QD1 LEU 17 - HA LEU 74 11.67 +/- 1.65 1.276% * 0.1244% (0.37 0.02 0.02) = 0.004% HG3 LYS+ 110 - HA LEU 74 23.15 +/- 6.59 0.484% * 0.2423% (0.72 0.02 0.02) = 0.003% QG2 VAL 87 - HA LEU 74 16.74 +/- 1.74 0.504% * 0.1835% (0.55 0.02 0.02) = 0.003% QG2 VAL 62 - HA LEU 74 11.56 +/- 2.65 2.024% * 0.0410% (0.12 0.02 0.02) = 0.002% HG3 LYS+ 117 - HA LEU 74 24.79 +/- 6.96 0.285% * 0.2527% (0.75 0.02 0.02) = 0.002% QG2 VAL 105 - HA LEU 74 18.47 +/- 2.06 0.356% * 0.1357% (0.40 0.02 0.02) = 0.001% QG1 VAL 105 - HA LEU 74 18.13 +/- 1.89 0.369% * 0.1136% (0.34 0.02 0.02) = 0.001% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 3307 (2.37, 3.93, 56.31 ppm): 7 chemical-shift based assignments, quality = 0.627, support = 0.02, residual support = 0.02: HB2 LYS+ 78 - HA LEU 74 5.66 +/- 1.13 74.593% * 15.7585% (0.62 0.02 0.02) = 76.056% kept HB3 GLU- 50 - HA LEU 74 16.58 +/- 1.58 5.088% * 21.7015% (0.85 0.02 0.02) = 7.145% kept HG3 GLU- 50 - HA LEU 74 16.92 +/- 2.24 4.784% * 17.5324% (0.69 0.02 0.02) = 5.427% kept HB2 GLU- 64 - HA LEU 74 15.39 +/- 1.80 5.054% * 13.9146% (0.55 0.02 0.02) = 4.550% kept HB3 ASP- 28 - HA LEU 74 17.14 +/- 2.09 5.091% * 10.2853% (0.40 0.02 0.02) = 3.388% kept HG2 PRO 112 - HA LEU 74 20.97 +/- 4.57 2.476% * 17.2680% (0.68 0.02 0.02) = 2.766% kept HG3 GLU- 56 - HA LEU 74 21.44 +/- 3.01 2.914% * 3.5397% (0.14 0.02 0.02) = 0.667% kept Distance limit 4.39 A violated in 8 structures by 1.31 A, kept. Not enough support, support cutoff is 0.27 Peak unassigned. Peak 3308 (4.00, 0.69, 14.32 ppm): 8 chemical-shift based assignments, quality = 0.887, support = 2.95, residual support = 44.2: * T HB THR 95 - QD1 ILE 19 2.94 +/- 0.83 77.071% * 99.7703% (0.89 10.00 2.95 44.17) = 99.980% kept HA THR 38 - QD1 ILE 19 6.25 +/- 0.89 13.678% * 0.0808% (0.72 1.00 0.02 0.02) = 0.014% HA1 GLY 92 - QD1 ILE 19 9.29 +/- 1.40 4.009% * 0.0929% (0.83 1.00 0.02 0.02) = 0.005% HA VAL 13 - QD1 ILE 19 13.63 +/- 0.92 1.214% * 0.0379% (0.34 1.00 0.02 0.02) = 0.001% HB THR 95 - QD1 ILE 68 11.33 +/- 1.23 2.163% * 0.0058% (0.05 1.00 0.02 0.02) = 0.000% HA THR 38 - QD1 ILE 68 14.29 +/- 1.23 1.028% * 0.0047% (0.04 1.00 0.02 0.02) = 0.000% HA1 GLY 92 - QD1 ILE 68 18.67 +/- 1.48 0.453% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% HA VAL 13 - QD1 ILE 68 20.88 +/- 1.89 0.383% * 0.0022% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 3309 (0.69, 0.69, 14.32 ppm): 1 diagonal assignment: * QD1 ILE 19 - QD1 ILE 19 (0.97) kept Peak 3310 (2.94, 0.80, 12.73 ppm): 3 chemical-shift based assignments, quality = 0.447, support = 0.02, residual support = 0.02: HE3 LYS+ 60 - QD1 ILE 100 10.34 +/- 3.39 27.687% * 46.9749% (0.60 0.02 0.02) = 46.653% kept HB2 HIS+ 98 - QD1 ILE 100 7.25 +/- 1.20 55.377% * 15.3269% (0.19 0.02 0.02) = 30.445% kept HB2 CYS 121 - QD1 ILE 100 18.31 +/- 6.26 16.936% * 37.6982% (0.48 0.02 0.02) = 22.902% kept Distance limit 4.15 A violated in 17 structures by 2.68 A, eliminated. Peak unassigned. Peak 3311 (0.83, 3.28, 50.26 ppm): 8 chemical-shift based assignments, quality = 0.964, support = 3.91, residual support = 20.5: T QD1 ILE 29 - HD2 PRO 52 3.01 +/- 0.67 62.861% * 69.1504% (0.97 10.00 4.16 22.18) = 92.423% kept T QG1 VAL 13 - HD2 PRO 52 12.43 +/- 4.77 12.071% * 27.5841% (0.97 10.00 0.80 0.22) = 7.080% kept QD2 LEU 17 - HD2 PRO 52 6.87 +/- 1.83 7.139% * 2.2166% (0.74 1.00 0.83 0.02) = 0.336% kept QG2 VAL 13 - HD2 PRO 52 11.49 +/- 4.38 8.273% * 0.8511% (0.59 1.00 0.40 0.22) = 0.150% kept HG2 LYS+ 117 - HD2 PRO 52 17.83 +/- 8.14 5.971% * 0.0605% (0.85 1.00 0.02 0.02) = 0.008% QG1 VAL 94 - HD2 PRO 52 11.49 +/- 1.55 1.288% * 0.0660% (0.92 1.00 0.02 0.02) = 0.002% QD2 LEU 67 - HD2 PRO 52 10.24 +/- 0.98 1.882% * 0.0262% (0.37 1.00 0.02 0.02) = 0.001% QD2 LEU 90 - HD2 PRO 52 16.66 +/- 3.03 0.516% * 0.0451% (0.63 1.00 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 3312 (0.84, 1.88, 50.24 ppm): 9 chemical-shift based assignments, quality = 0.889, support = 4.15, residual support = 21.1: QD1 ILE 29 - HD3 PRO 52 2.17 +/- 0.67 66.922% * 72.4400% (0.89 4.33 22.18) = 94.939% kept QG1 VAL 13 - HD3 PRO 52 11.48 +/- 4.71 12.591% * 14.6899% (0.89 0.88 0.22) = 3.622% kept QG2 VAL 13 - HD3 PRO 52 10.50 +/- 4.42 8.841% * 4.4283% (0.77 0.31 0.22) = 0.767% kept QD2 LEU 17 - HD3 PRO 52 6.18 +/- 2.01 4.259% * 7.5677% (0.49 0.83 0.02) = 0.631% kept HG2 LYS+ 117 - HD3 PRO 52 18.20 +/- 7.91 4.978% * 0.3440% (0.92 0.02 0.02) = 0.034% QG1 VAL 94 - HD3 PRO 52 10.56 +/- 1.62 0.842% * 0.2652% (0.71 0.02 0.02) = 0.004% QD2 LEU 67 - HD3 PRO 52 10.18 +/- 0.96 0.935% * 0.0687% (0.18 0.02 0.02) = 0.001% QD2 LEU 90 - HD3 PRO 52 15.70 +/- 2.98 0.345% * 0.1427% (0.38 0.02 0.02) = 0.001% QD1 LEU 90 - HD3 PRO 52 15.61 +/- 3.25 0.289% * 0.0535% (0.14 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 3313 (1.97, 3.61, 50.61 ppm): 39 chemical-shift based assignments, quality = 0.29, support = 3.84, residual support = 50.1: * O HG3 PRO 104 - HD2 PRO 104 2.65 +/- 0.29 20.842% * 60.9401% (0.37 10.0 1.00 3.43 52.38) = 64.757% kept O T HG2 PRO 112 - HD2 PRO 112 2.65 +/- 0.28 20.590% * 27.5795% (0.17 10.0 10.00 5.00 46.76) = 28.952% kept O T HG3 PRO 31 - HD2 PRO 31 2.42 +/- 0.24 26.642% * 4.2997% (0.03 10.0 10.00 2.81 44.69) = 5.840% kept T HG2 PRO 112 - HD2 PRO 104 11.45 +/- 5.93 1.513% * 4.6887% (0.17 1.0 10.00 0.34 0.02) = 0.362% kept T HG3 PRO 104 - HD2 PRO 112 11.64 +/- 4.75 0.918% * 0.6018% (0.36 1.0 10.00 0.02 0.02) = 0.028% T HG3 PRO 116 - HD2 PRO 112 10.24 +/- 2.36 0.871% * 0.3683% (0.22 1.0 10.00 0.02 0.02) = 0.016% T HG3 PRO 116 - HD2 PRO 104 16.99 +/- 5.26 0.650% * 0.3729% (0.23 1.0 10.00 0.02 0.02) = 0.012% T HG2 PRO 112 - HD2 PRO 31 17.00 +/- 6.54 1.792% * 0.0633% (0.04 1.0 10.00 0.02 0.02) = 0.006% HB3 GLU- 109 - HD2 PRO 112 7.63 +/- 1.68 2.327% * 0.0464% (0.28 1.0 1.00 0.02 0.02) = 0.006% HB3 GLU- 56 - HD2 PRO 31 15.66 +/- 4.93 5.961% * 0.0132% (0.08 1.0 1.00 0.02 0.02) = 0.004% HB2 LYS+ 108 - HD2 PRO 31 17.06 +/- 7.83 7.087% * 0.0084% (0.05 1.0 1.00 0.02 0.02) = 0.003% HB2 LYS+ 108 - HD2 PRO 112 8.72 +/- 2.45 1.599% * 0.0368% (0.22 1.0 1.00 0.02 0.02) = 0.003% HB VAL 13 - HD2 PRO 31 9.60 +/- 3.13 3.610% * 0.0090% (0.05 1.0 1.00 0.02 0.02) = 0.002% HB3 GLU- 56 - HD2 PRO 112 15.20 +/- 6.75 0.475% * 0.0574% (0.35 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 56 - HD2 PRO 104 16.07 +/- 4.32 0.376% * 0.0582% (0.35 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 109 - HD2 PRO 104 13.22 +/- 3.69 0.454% * 0.0470% (0.28 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 108 - HD2 PRO 104 11.71 +/- 2.18 0.375% * 0.0373% (0.23 1.0 1.00 0.02 0.02) = 0.001% HB VAL 13 - HD2 PRO 112 21.16 +/- 8.37 0.336% * 0.0393% (0.24 1.0 1.00 0.02 0.02) = 0.001% T HG3 PRO 31 - HD2 PRO 104 22.26 +/- 4.25 0.066% * 0.1898% (0.12 1.0 10.00 0.02 0.02) = 0.001% HG3 PRO 31 - HD2 PRO 112 19.07 +/- 6.80 0.664% * 0.0187% (0.11 1.0 1.00 0.02 0.02) = 0.001% T HG3 PRO 116 - HD2 PRO 31 20.32 +/- 7.69 0.137% * 0.0845% (0.05 1.0 10.00 0.02 0.02) = 0.001% HB3 LYS+ 55 - HD2 PRO 112 13.85 +/- 5.12 0.368% * 0.0169% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HD2 PRO 104 18.03 +/- 3.39 0.091% * 0.0615% (0.37 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 109 - HD2 PRO 31 18.82 +/- 6.61 0.487% * 0.0106% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 86 - HD2 PRO 31 13.28 +/- 5.71 0.434% * 0.0112% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 35 - HD2 PRO 112 25.87 +/- 7.85 0.143% * 0.0319% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HD2 PRO 112 21.60 +/- 4.91 0.067% * 0.0607% (0.37 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 55 - HD2 PRO 104 15.17 +/- 3.13 0.181% * 0.0171% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 86 - HD2 PRO 112 23.65 +/- 6.84 0.061% * 0.0486% (0.29 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 55 - HD2 PRO 31 12.10 +/- 2.64 0.490% * 0.0039% (0.02 1.0 1.00 0.02 0.02) = 0.000% HB VAL 13 - HD2 PRO 104 25.43 +/- 5.54 0.046% * 0.0398% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 86 - HD2 PRO 104 25.70 +/- 4.00 0.033% * 0.0492% (0.30 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HD2 PRO 31 21.20 +/- 5.06 0.097% * 0.0138% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HD2 PRO 31 23.31 +/- 2.66 0.039% * 0.0139% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 35 - HD2 PRO 31 17.12 +/- 0.82 0.072% * 0.0073% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 35 - HD2 PRO 104 29.89 +/- 3.45 0.015% * 0.0323% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 75 - HD2 PRO 104 24.22 +/- 2.67 0.030% * 0.0095% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 75 - HD2 PRO 112 25.85 +/- 4.31 0.026% * 0.0094% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 75 - HD2 PRO 31 24.05 +/- 2.47 0.032% * 0.0021% (0.01 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 3314 (3.60, 3.59, 50.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3316 (2.23, 1.75, 47.61 ppm): 14 chemical-shift based assignments, quality = 0.483, support = 2.99, residual support = 19.8: * O T HA1 GLY 58 - HD3 PRO 59 3.04 +/- 0.79 67.830% * 93.2445% (0.48 10.0 10.00 3.00 19.90) = 99.416% kept HG3 GLN 102 - HD3 PRO 59 10.68 +/- 4.47 12.899% * 1.4696% (0.64 1.0 1.00 0.24 0.02) = 0.298% kept HB2 GLU- 50 - HD3 PRO 59 10.79 +/- 2.43 3.888% * 4.2434% (0.56 1.0 1.00 0.79 0.60) = 0.259% kept HB2 PRO 52 - HD3 PRO 59 9.95 +/- 1.75 4.717% * 0.1281% (0.66 1.0 1.00 0.02 0.02) = 0.010% HG2 PRO 112 - HD3 PRO 59 12.59 +/- 6.69 3.604% * 0.1283% (0.66 1.0 1.00 0.02 0.02) = 0.007% HB3 GLU- 45 - HD3 PRO 59 12.82 +/- 1.67 1.491% * 0.1028% (0.53 1.0 1.00 0.02 0.02) = 0.002% HG3 GLU- 109 - HD3 PRO 59 16.27 +/- 4.56 1.060% * 0.1281% (0.66 1.0 1.00 0.02 0.02) = 0.002% HG3 MET 97 - HD3 PRO 59 14.00 +/- 1.45 1.327% * 0.0932% (0.48 1.0 1.00 0.02 0.02) = 0.002% HG3 GLN 16 - HD3 PRO 59 15.67 +/- 3.04 0.797% * 0.0932% (0.48 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 18 - HD3 PRO 59 19.58 +/- 1.73 0.392% * 0.1152% (0.60 1.0 1.00 0.02 0.02) = 0.001% HG3 MET 126 - HD3 PRO 59 28.21 +/- 9.11 0.532% * 0.0779% (0.40 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 10 - HD3 PRO 59 22.43 +/- 4.47 0.364% * 0.0882% (0.46 1.0 1.00 0.02 0.02) = 0.001% HB3 ASN 15 - HD3 PRO 59 19.98 +/- 1.75 0.357% * 0.0676% (0.35 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 107 - HD3 PRO 59 16.24 +/- 4.69 0.742% * 0.0198% (0.10 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 3317 (2.80, 1.86, 47.63 ppm): 6 chemical-shift based assignments, quality = 0.747, support = 2.76, residual support = 19.9: * O HA2 GLY 58 - HD2 PRO 59 2.65 +/- 0.65 91.836% * 99.6643% (0.75 10.0 2.76 19.90) = 99.993% kept HE3 LYS+ 111 - HD2 PRO 59 15.55 +/- 7.04 4.776% * 0.0872% (0.65 1.0 0.02 0.02) = 0.005% HE3 LYS+ 32 - HD2 PRO 59 15.66 +/- 2.96 1.039% * 0.0986% (0.74 1.0 0.02 0.02) = 0.001% HB2 ASN 119 - HD2 PRO 59 20.74 +/- 6.64 1.109% * 0.0489% (0.37 1.0 0.02 0.02) = 0.001% HB3 ASN 119 - HD2 PRO 59 20.26 +/- 6.83 1.050% * 0.0280% (0.21 1.0 0.02 0.02) = 0.000% HB3 ASN 89 - HD2 PRO 59 25.49 +/- 2.70 0.191% * 0.0730% (0.55 1.0 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 3323 (0.46, 1.47, 46.84 ppm): 2 chemical-shift based assignments, quality = 0.749, support = 3.66, residual support = 25.9: * T QD2 LEU 74 - HB3 LEU 67 3.00 +/- 0.76 65.203% * 73.8107% (0.83 10.00 4.03 29.63) = 84.079% kept T QD2 LEU 43 - HB3 LEU 67 4.74 +/- 1.45 34.797% * 26.1893% (0.34 10.00 1.71 6.13) = 15.921% kept Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 3324 (0.46, 1.21, 46.82 ppm): 2 chemical-shift based assignments, quality = 0.736, support = 1.44, residual support = 22.1: * T QD2 LEU 74 - HB2 LEU 67 3.71 +/- 0.89 56.503% * 62.1757% (0.87 10.00 1.38 29.63) = 68.105% kept T QD2 LEU 43 - HB2 LEU 67 4.69 +/- 1.48 43.497% * 37.8243% (0.46 10.00 1.59 6.13) = 31.895% kept Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 3325 (5.58, 1.21, 46.81 ppm): 1 chemical-shift based assignment, quality = 0.854, support = 6.84, residual support = 135.2: * O T HA LEU 67 - HB2 LEU 67 2.50 +/- 0.28 100.000% *100.0000% (0.85 10.0 10.00 6.84 135.20) = 100.000% kept Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 3326 (5.58, 1.47, 46.81 ppm): 1 chemical-shift based assignment, quality = 0.792, support = 6.24, residual support = 135.2: * O T HA LEU 67 - HB3 LEU 67 2.84 +/- 0.16 100.000% *100.0000% (0.79 10.0 10.00 6.24 135.20) = 100.000% kept Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 3327 (1.39, 2.13, 45.41 ppm): 11 chemical-shift based assignments, quality = 0.796, support = 3.05, residual support = 10.2: * HD3 LYS+ 20 - HB2 ASP- 28 4.21 +/- 1.92 36.192% * 79.0320% (0.84 3.19 10.34) = 91.578% kept HB3 LYS+ 20 - HB2 ASP- 28 6.02 +/- 1.40 14.004% * 16.0440% (0.29 1.88 10.34) = 7.194% kept HG13 ILE 100 - HB2 ASP- 28 14.03 +/- 3.12 10.051% * 1.8054% (0.53 0.12 0.02) = 0.581% kept QB ALA 11 - HB2 ASP- 28 8.33 +/- 3.42 16.239% * 0.8755% (0.32 0.09 0.02) = 0.455% kept QB ALA 93 - HB2 ASP- 28 10.50 +/- 3.51 11.659% * 0.3131% (0.53 0.02 0.02) = 0.117% kept HB3 LEU 17 - HB2 ASP- 28 8.73 +/- 1.90 7.546% * 0.0969% (0.16 0.02 0.02) = 0.023% HG13 ILE 68 - HB2 ASP- 28 13.54 +/- 1.94 1.281% * 0.5337% (0.91 0.02 0.02) = 0.022% HG LEU 67 - HB2 ASP- 28 13.18 +/- 1.74 1.497% * 0.2910% (0.49 0.02 0.02) = 0.014% QG2 THR 39 - HB2 ASP- 28 16.94 +/- 1.03 0.639% * 0.4619% (0.78 0.02 0.02) = 0.009% HG2 LYS+ 78 - HB2 ASP- 28 21.24 +/- 2.11 0.323% * 0.3578% (0.61 0.02 0.02) = 0.004% QB ALA 37 - HB2 ASP- 28 17.99 +/- 1.00 0.568% * 0.1887% (0.32 0.02 0.02) = 0.003% Distance limit 4.17 A violated in 1 structures by 0.19 A, kept. Peak 3328 (1.02, 2.13, 45.41 ppm): 2 chemical-shift based assignments, quality = 0.491, support = 1.72, residual support = 8.39: * HG3 LYS+ 20 - HB2 ASP- 28 4.97 +/- 1.95 67.523% * 66.7575% (0.42 2.00 10.34) = 80.677% kept QG1 VAL 99 - HB2 ASP- 28 8.30 +/- 1.45 32.477% * 33.2425% (0.78 0.53 0.23) = 19.323% kept Distance limit 4.48 A violated in 4 structures by 0.68 A, kept. Peak 3329 (1.39, 2.38, 45.41 ppm): 11 chemical-shift based assignments, quality = 0.79, support = 3.04, residual support = 10.2: * HD3 LYS+ 20 - HB3 ASP- 28 4.89 +/- 2.27 31.757% * 79.0313% (0.84 3.19 10.34) = 90.593% kept HB3 LYS+ 20 - HB3 ASP- 28 6.75 +/- 1.78 13.614% * 16.3601% (0.29 1.92 10.34) = 8.039% kept QB ALA 11 - HB3 ASP- 28 8.12 +/- 3.55 19.626% * 0.8755% (0.32 0.09 0.02) = 0.620% kept HG13 ILE 100 - HB3 ASP- 28 14.19 +/- 3.03 9.627% * 1.4901% (0.53 0.10 0.02) = 0.518% kept QB ALA 93 - HB3 ASP- 28 10.81 +/- 3.55 11.902% * 0.3131% (0.53 0.02 0.02) = 0.135% kept HB3 LEU 17 - HB3 ASP- 28 8.68 +/- 2.14 8.799% * 0.0969% (0.16 0.02 0.02) = 0.031% HG13 ILE 68 - HB3 ASP- 28 14.09 +/- 2.18 1.347% * 0.5337% (0.90 0.02 0.02) = 0.026% HG LEU 67 - HB3 ASP- 28 13.55 +/- 1.87 1.598% * 0.2910% (0.49 0.02 0.02) = 0.017% QG2 THR 39 - HB3 ASP- 28 17.17 +/- 1.38 0.718% * 0.4619% (0.78 0.02 0.02) = 0.012% HG2 LYS+ 78 - HB3 ASP- 28 21.85 +/- 2.44 0.365% * 0.3578% (0.61 0.02 0.02) = 0.005% QB ALA 37 - HB3 ASP- 28 18.09 +/- 1.55 0.647% * 0.1886% (0.32 0.02 0.02) = 0.004% Distance limit 4.35 A violated in 1 structures by 0.27 A, kept. Peak 3330 (1.02, 2.38, 45.41 ppm): 2 chemical-shift based assignments, quality = 0.634, support = 1.82, residual support = 9.05: * HG3 LYS+ 20 - HB3 ASP- 28 5.74 +/- 2.29 65.380% * 78.3866% (0.64 2.00 10.34) = 87.260% kept QG1 VAL 99 - HB3 ASP- 28 8.50 +/- 1.28 34.620% * 21.6134% (0.57 0.62 0.23) = 12.740% kept Distance limit 4.74 A violated in 7 structures by 1.08 A, kept. Peak 3331 (0.68, 3.46, 45.57 ppm): 9 chemical-shift based assignments, quality = 0.631, support = 2.14, residual support = 9.22: * T QG2 ILE 68 - HA1 GLY 71 3.03 +/- 0.35 85.591% * 97.8880% (0.63 10.00 2.14 9.22) = 99.938% kept T QG2 THR 96 - HA1 GLY 71 8.45 +/- 1.57 6.842% * 0.3406% (0.22 10.00 0.02 0.02) = 0.028% T QG2 ILE 101 - HA1 GLY 71 10.91 +/- 1.34 2.429% * 0.7784% (0.50 10.00 0.02 0.02) = 0.023% T QG1 VAL 65 - HA1 GLY 71 13.64 +/- 1.38 1.191% * 0.5254% (0.34 10.00 0.02 0.02) = 0.007% QG2 VAL 94 - HA1 GLY 71 14.81 +/- 1.90 1.002% * 0.0979% (0.63 1.00 0.02 0.02) = 0.001% QD1 ILE 19 - HA1 GLY 71 14.21 +/- 0.89 0.925% * 0.0945% (0.61 1.00 0.02 0.02) = 0.001% QG1 VAL 62 - HA1 GLY 71 15.55 +/- 3.07 0.983% * 0.0763% (0.49 1.00 0.02 0.02) = 0.001% HG12 ILE 19 - HA1 GLY 71 16.96 +/- 1.47 0.584% * 0.0990% (0.64 1.00 0.02 0.02) = 0.001% QG2 ILE 48 - HA1 GLY 71 18.24 +/- 1.24 0.454% * 0.0999% (0.64 1.00 0.02 0.02) = 0.001% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 3332 (3.53, 3.53, 45.27 ppm): 1 diagonal assignment: * HA1 GLY 26 - HA1 GLY 26 (0.82) kept Peak 3333 (1.60, 1.16, 41.76 ppm): 22 chemical-shift based assignments, quality = 0.152, support = 4.96, residual support = 199.6: * O T HG LEU 43 - HB2 LEU 43 2.66 +/- 0.33 64.133% * 89.7566% (0.15 10.0 10.00 4.97 200.30) = 99.666% kept HB ILE 68 - HB2 LEU 74 6.97 +/- 0.84 4.376% * 2.6445% (0.11 1.0 1.00 0.81 1.76) = 0.200% kept T HG LEU 43 - HB2 LEU 74 6.99 +/- 0.92 4.671% * 0.6513% (0.11 1.0 10.00 0.02 0.02) = 0.053% HB ILE 19 - HB2 LEU 43 5.73 +/- 0.76 9.127% * 0.1014% (0.17 1.0 1.00 0.02 0.02) = 0.016% HD3 LYS+ 32 - HB2 LEU 43 10.34 +/- 1.65 1.678% * 0.4946% (0.84 1.0 1.00 0.02 0.02) = 0.014% T HB3 PRO 52 - HB2 LEU 74 19.80 +/- 1.23 0.183% * 3.2258% (0.55 1.0 10.00 0.02 0.02) = 0.010% HB3 LYS+ 32 - HB2 LEU 43 11.55 +/- 1.32 0.993% * 0.4281% (0.73 1.0 1.00 0.02 0.02) = 0.007% HG LEU 17 - HB2 LEU 43 8.84 +/- 1.95 4.533% * 0.0898% (0.15 1.0 1.00 0.02 0.02) = 0.007% HG3 LYS+ 78 - HB2 LEU 74 8.96 +/- 1.46 2.805% * 0.1396% (0.24 1.0 1.00 0.02 0.02) = 0.007% HB3 PRO 52 - HB2 LEU 43 15.47 +/- 0.69 0.375% * 0.4446% (0.76 1.0 1.00 0.02 0.02) = 0.003% HG3 LYS+ 78 - HB2 LEU 43 12.30 +/- 1.27 0.836% * 0.1924% (0.33 1.0 1.00 0.02 0.02) = 0.003% HB ILE 68 - HB2 LEU 43 9.77 +/- 0.72 1.534% * 0.0898% (0.15 1.0 1.00 0.02 0.02) = 0.002% HD3 LYS+ 32 - HB2 LEU 74 16.20 +/- 1.80 0.354% * 0.3589% (0.61 1.0 1.00 0.02 0.02) = 0.002% HG2 LYS+ 110 - HB2 LEU 43 20.58 +/- 5.13 0.322% * 0.3722% (0.63 1.0 1.00 0.02 0.02) = 0.002% HB ILE 19 - HB2 LEU 74 10.63 +/- 1.05 1.159% * 0.0736% (0.13 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 32 - HB2 LEU 74 17.32 +/- 1.49 0.265% * 0.3106% (0.53 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 110 - HB2 LEU 74 22.48 +/- 6.02 0.282% * 0.2700% (0.46 1.0 1.00 0.02 0.02) = 0.001% HG12 ILE 101 - HB2 LEU 43 12.61 +/- 1.25 0.758% * 0.0791% (0.13 1.0 1.00 0.02 0.02) = 0.001% HG12 ILE 101 - HB2 LEU 74 13.28 +/- 1.63 0.680% * 0.0574% (0.10 1.0 1.00 0.02 0.02) = 0.001% HG LEU 17 - HB2 LEU 74 14.06 +/- 1.34 0.554% * 0.0651% (0.11 1.0 1.00 0.02 0.02) = 0.001% HB VAL 122 - HB2 LEU 43 24.11 +/- 7.39 0.197% * 0.0898% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB VAL 122 - HB2 LEU 74 26.70 +/- 7.48 0.184% * 0.0651% (0.11 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 3334 (0.46, 1.28, 41.94 ppm): 2 chemical-shift based assignments, quality = 0.821, support = 5.23, residual support = 187.5: * O QD2 LEU 74 - HB3 LEU 74 2.75 +/- 0.45 82.490% * 99.9382% (0.82 10.0 5.23 187.54) = 99.987% kept QD2 LEU 43 - HB3 LEU 74 5.62 +/- 0.95 17.510% * 0.0618% (0.51 1.0 0.02 0.02) = 0.013% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 3335 (-0.04, 1.28, 41.94 ppm): 1 chemical-shift based assignment, quality = 0.808, support = 5.62, residual support = 187.5: * O QD1 LEU 74 - HB3 LEU 74 2.83 +/- 0.36 100.000% *100.0000% (0.81 10.0 5.62 187.54) = 100.000% kept Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 3336 (6.90, 1.92, 41.19 ppm): 6 chemical-shift based assignments, quality = 0.506, support = 5.37, residual support = 53.1: * QD PHE 21 - HB ILE 29 3.46 +/- 0.37 79.469% * 94.6384% (0.51 5.41 53.48) = 99.141% kept QD PHE 21 - HB2 LEU 23 6.76 +/- 0.78 14.442% * 4.3528% (0.12 1.06 3.52) = 0.829% kept HD22 ASN 15 - HB ILE 29 11.24 +/- 1.98 3.305% * 0.5848% (0.85 0.02 0.02) = 0.025% HD22 ASN 15 - HB2 LEU 23 16.19 +/- 2.66 1.094% * 0.1375% (0.20 0.02 0.02) = 0.002% HD21 ASN 119 - HB ILE 29 22.87 +/- 7.84 0.577% * 0.2320% (0.34 0.02 0.02) = 0.002% HD21 ASN 119 - HB2 LEU 23 22.43 +/- 7.10 1.113% * 0.0545% (0.08 0.02 0.02) = 0.001% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 3337 (5.29, 2.74, 39.91 ppm): 1 chemical-shift based assignment, quality = 0.142, support = 4.0, residual support = 53.4: * O HA PHE 21 - HB3 PHE 21 2.72 +/- 0.06 100.000% *100.0000% (0.14 10.0 4.00 53.42) = 100.000% kept Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 3338 (5.29, 2.97, 39.90 ppm): 1 chemical-shift based assignment, quality = 0.102, support = 3.34, residual support = 53.4: * O HA PHE 21 - HB2 PHE 21 3.04 +/- 0.02 100.000% *100.0000% (0.10 10.0 3.34 53.42) = 100.000% kept Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 3339 (7.43, 2.28, 37.56 ppm): 2 chemical-shift based assignments, quality = 0.205, support = 4.52, residual support = 46.4: * HN GLU- 64 - HG2 GLU- 64 3.17 +/- 0.58 66.611% * 45.9380% (0.08 6.29 70.12) = 62.897% kept HN THR 61 - HG2 GLU- 64 4.31 +/- 0.70 33.389% * 54.0620% (0.41 1.52 6.27) = 37.103% kept Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 3340 (7.42, 2.02, 31.82 ppm): 4 chemical-shift based assignments, quality = 0.399, support = 6.75, residual support = 55.8: * O HN GLU- 64 - HB3 GLU- 64 3.13 +/- 0.50 69.343% * 59.5111% (0.25 10.0 7.65 70.12) = 77.538% kept HN THR 61 - HB3 GLU- 64 4.70 +/- 1.36 29.607% * 40.3755% (0.92 1.0 3.67 6.27) = 22.461% kept HN THR 61 - HB3 GLU- 75 19.41 +/- 2.33 0.436% * 0.0893% (0.37 1.0 0.02 0.02) = 0.001% HN GLU- 64 - HB3 GLU- 75 16.96 +/- 1.88 0.615% * 0.0241% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 3341 (8.10, 1.95, 31.75 ppm): 12 chemical-shift based assignments, quality = 0.331, support = 3.15, residual support = 41.1: O HN GLU- 75 - HB2 GLU- 75 3.11 +/- 0.48 86.731% * 96.2857% (0.33 10.0 3.16 41.27) = 99.668% kept HN GLU- 75 - HB VAL 73 6.86 +/- 0.75 10.520% * 2.6194% (0.17 1.0 1.06 0.15) = 0.329% kept HN VAL 122 - HB2 GLU- 75 31.01 +/- 7.98 0.188% * 0.2515% (0.87 1.0 0.02 0.02) = 0.001% HN SER 88 - HB2 GLU- 75 22.48 +/- 2.13 0.290% * 0.1452% (0.50 1.0 0.02 0.02) = 0.001% HN VAL 122 - HB VAL 73 28.26 +/- 6.48 0.240% * 0.1293% (0.45 1.0 0.02 0.02) = 0.000% HN LYS+ 110 - HB VAL 73 22.66 +/- 5.29 0.503% * 0.0591% (0.20 1.0 0.02 0.02) = 0.000% HN LYS+ 110 - HB2 GLU- 75 27.08 +/- 5.06 0.201% * 0.1150% (0.40 1.0 0.02 0.02) = 0.000% HN GLY 26 - HB VAL 73 19.83 +/- 2.30 0.463% * 0.0495% (0.17 1.0 0.02 0.02) = 0.000% HN GLY 26 - HB2 GLU- 75 24.01 +/- 1.93 0.232% * 0.0963% (0.33 1.0 0.02 0.02) = 0.000% HN SER 88 - HB VAL 73 24.54 +/- 2.55 0.260% * 0.0747% (0.26 1.0 0.02 0.02) = 0.000% HN CYS 121 - HB2 GLU- 75 31.43 +/- 8.12 0.161% * 0.1150% (0.40 1.0 0.02 0.02) = 0.000% HN CYS 121 - HB VAL 73 28.81 +/- 6.62 0.210% * 0.0591% (0.20 1.0 0.02 0.02) = 0.000% Reference assignment not found: HN GLU- 75 - HB3 GLU- 75 Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 3342 (4.24, 2.02, 30.22 ppm): 64 chemical-shift based assignments, quality = 0.326, support = 3.72, residual support = 14.8: O HA GLU- 10 - HB3 GLU- 10 2.66 +/- 0.24 27.234% * 41.6380% (0.41 10.0 1.00 4.00 14.95) = 69.362% kept O T HA GLU- 107 - HB3 GLU- 107 2.76 +/- 0.18 23.863% * 12.6971% (0.13 10.0 10.00 3.34 10.96) = 18.533% kept T HA LYS+ 108 - HB3 GLU- 107 5.18 +/- 0.50 3.920% * 22.4270% (0.22 1.0 10.00 2.93 6.07) = 5.377% kept O T HA GLU- 75 - HB3 GLU- 75 2.82 +/- 0.16 22.457% * 3.5032% (0.03 10.0 10.00 2.96 41.27) = 4.812% kept HA ALA 11 - HB3 GLU- 10 5.12 +/- 0.74 4.618% * 3.2532% (0.28 1.0 1.00 2.27 6.03) = 0.919% kept T HA GLU- 10 - HB2 HIS+ 14 10.91 +/- 2.68 0.978% * 6.7523% (0.31 1.0 10.00 0.43 0.02) = 0.404% kept T HA GLU- 12 - HB2 HIS+ 14 7.10 +/- 0.67 1.467% * 4.1087% (0.13 1.0 10.00 0.64 0.02) = 0.369% kept HA ASN 76 - HB3 GLU- 75 5.54 +/- 0.46 3.230% * 0.7186% (0.08 1.0 1.00 1.88 0.02) = 0.142% kept HA GLU- 12 - HB3 GLU- 10 7.54 +/- 1.34 1.817% * 0.1867% (0.17 1.0 1.00 0.22 0.02) = 0.021% HA GLU- 109 - HB3 GLU- 107 7.42 +/- 0.80 1.411% * 0.2090% (0.16 1.0 1.00 0.26 0.02) = 0.018% T HA LYS+ 108 - HB2 HIS+ 14 20.94 +/- 7.31 0.273% * 0.3123% (0.31 1.0 10.00 0.02 0.02) = 0.005% T HA SER 49 - HB2 HIS+ 14 15.37 +/- 3.97 0.250% * 0.2801% (0.28 1.0 10.00 0.02 0.02) = 0.004% T HA GLU- 10 - HB3 GLU- 107 21.05 +/- 8.31 0.300% * 0.2243% (0.22 1.0 10.00 0.02 0.02) = 0.004% T HA PRO 59 - HB3 GLU- 107 16.22 +/- 4.70 0.330% * 0.2011% (0.20 1.0 10.00 0.02 0.02) = 0.004% T HA GLU- 107 - HB2 HIS+ 14 21.96 +/- 7.30 0.247% * 0.1768% (0.17 1.0 10.00 0.02 0.02) = 0.003% T HA SER 49 - HB3 GLU- 10 18.63 +/- 3.16 0.112% * 0.3734% (0.37 1.0 10.00 0.02 0.02) = 0.003% T HB3 SER 49 - HB2 HIS+ 14 14.87 +/- 4.33 0.270% * 0.1284% (0.13 1.0 10.00 0.02 0.02) = 0.002% T HA PRO 59 - HB3 GLU- 10 23.74 +/- 4.93 0.075% * 0.3734% (0.37 1.0 10.00 0.02 0.02) = 0.002% T HB3 SER 49 - HB3 GLU- 10 18.01 +/- 3.63 0.137% * 0.1712% (0.17 1.0 10.00 0.02 0.02) = 0.001% HA GLU- 54 - HB3 GLU- 107 15.93 +/- 5.36 1.014% * 0.0224% (0.22 1.0 1.00 0.02 0.02) = 0.001% T HA GLU- 12 - HB3 GLU- 107 21.49 +/- 7.63 0.239% * 0.0922% (0.09 1.0 10.00 0.02 0.02) = 0.001% HA ALA 11 - HB2 HIS+ 14 8.81 +/- 1.22 0.958% * 0.0215% (0.21 1.0 1.00 0.02 0.02) = 0.001% T HA SER 49 - HB3 GLU- 107 19.81 +/- 3.91 0.089% * 0.2011% (0.20 1.0 10.00 0.02 0.02) = 0.001% T HA PRO 59 - HB3 GLU- 75 21.80 +/- 3.59 0.145% * 0.1130% (0.11 1.0 10.00 0.02 0.02) = 0.001% T HA PRO 59 - HB2 HIS+ 14 22.80 +/- 3.35 0.051% * 0.2801% (0.28 1.0 10.00 0.02 0.02) = 0.001% HA LYS+ 108 - HB3 GLU- 10 20.66 +/- 8.86 0.243% * 0.0416% (0.41 1.0 1.00 0.02 0.02) = 0.001% T HA GLU- 56 - HB3 GLU- 107 17.15 +/- 4.63 0.264% * 0.0346% (0.03 1.0 10.00 0.02 0.02) = 0.001% HA GLU- 109 - HB3 GLU- 10 20.46 +/- 8.51 0.290% * 0.0302% (0.30 1.0 1.00 0.02 0.02) = 0.001% HA GLU- 107 - HB3 GLU- 10 21.14 +/- 9.12 0.352% * 0.0236% (0.23 1.0 1.00 0.02 0.02) = 0.001% HA GLU- 54 - HB3 GLU- 10 18.61 +/- 5.29 0.195% * 0.0416% (0.41 1.0 1.00 0.02 0.02) = 0.000% T HA GLU- 64 - HB3 GLU- 107 18.14 +/- 4.57 0.139% * 0.0559% (0.06 1.0 10.00 0.02 0.02) = 0.000% T HB3 SER 49 - HB3 GLU- 107 20.54 +/- 3.94 0.080% * 0.0922% (0.09 1.0 10.00 0.02 0.02) = 0.000% HA GLU- 109 - HB2 HIS+ 14 20.74 +/- 6.47 0.309% * 0.0227% (0.22 1.0 1.00 0.02 0.02) = 0.000% T HA SER 49 - HB3 GLU- 75 21.01 +/- 1.87 0.062% * 0.1130% (0.11 1.0 10.00 0.02 0.02) = 0.000% T HA GLU- 64 - HB3 GLU- 75 16.71 +/- 2.54 0.206% * 0.0314% (0.03 1.0 10.00 0.02 0.02) = 0.000% HA ASN 119 - HB2 HIS+ 14 23.69 +/- 9.73 0.317% * 0.0177% (0.17 1.0 1.00 0.02 0.02) = 0.000% T HA LYS+ 108 - HB3 GLU- 75 25.57 +/- 4.79 0.043% * 0.1260% (0.12 1.0 10.00 0.02 0.02) = 0.000% T HA GLU- 56 - HB2 HIS+ 14 19.02 +/- 3.94 0.109% * 0.0482% (0.05 1.0 10.00 0.02 0.02) = 0.000% HA ALA 11 - HB3 GLU- 107 21.11 +/- 7.58 0.293% * 0.0154% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 54 - HB2 HIS+ 14 17.47 +/- 3.57 0.141% * 0.0312% (0.31 1.0 1.00 0.02 0.02) = 0.000% T HB3 SER 49 - HB3 GLU- 75 19.77 +/- 1.88 0.075% * 0.0518% (0.05 1.0 10.00 0.02 0.02) = 0.000% T HA GLU- 10 - HB3 GLU- 75 26.21 +/- 2.43 0.030% * 0.1260% (0.12 1.0 10.00 0.02 0.02) = 0.000% HA ASN 119 - HB3 GLU- 10 26.78 +/-10.94 0.136% * 0.0236% (0.23 1.0 1.00 0.02 0.02) = 0.000% HA ALA 42 - HB3 GLU- 75 13.08 +/- 1.21 0.262% * 0.0119% (0.12 1.0 1.00 0.02 0.02) = 0.000% T HA GLU- 107 - HB3 GLU- 75 25.16 +/- 4.35 0.042% * 0.0713% (0.07 1.0 10.00 0.02 0.02) = 0.000% T HA GLU- 64 - HB2 HIS+ 14 25.53 +/- 3.34 0.037% * 0.0779% (0.08 1.0 10.00 0.02 0.02) = 0.000% T HA GLU- 75 - HB3 GLU- 107 24.47 +/- 3.55 0.043% * 0.0624% (0.06 1.0 10.00 0.02 0.02) = 0.000% T HA GLU- 75 - HB2 HIS+ 14 27.79 +/- 2.44 0.025% * 0.0868% (0.09 1.0 10.00 0.02 0.02) = 0.000% HA ALA 42 - HB3 GLU- 10 22.59 +/- 2.89 0.055% * 0.0394% (0.39 1.0 1.00 0.02 0.02) = 0.000% HA ASN 119 - HB3 GLU- 107 20.36 +/- 6.88 0.158% * 0.0127% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA ALA 42 - HB2 HIS+ 14 20.93 +/- 3.02 0.066% * 0.0295% (0.29 1.0 1.00 0.02 0.02) = 0.000% T HA GLU- 12 - HB3 GLU- 75 27.64 +/- 2.58 0.027% * 0.0518% (0.05 1.0 10.00 0.02 0.02) = 0.000% T HA GLU- 56 - HB3 GLU- 75 23.84 +/- 3.87 0.057% * 0.0194% (0.02 1.0 10.00 0.02 0.02) = 0.000% HA ALA 42 - HB3 GLU- 107 23.75 +/- 2.97 0.043% * 0.0212% (0.21 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 56 - HB3 GLU- 10 20.37 +/- 4.86 0.117% * 0.0064% (0.06 1.0 1.00 0.02 0.02) = 0.000% HA ASN 76 - HB3 GLU- 10 26.61 +/- 2.91 0.029% * 0.0253% (0.25 1.0 1.00 0.02 0.02) = 0.000% HA ASN 76 - HB2 HIS+ 14 27.01 +/- 2.06 0.026% * 0.0189% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA ASN 76 - HB3 GLU- 107 25.66 +/- 3.26 0.035% * 0.0136% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 64 - HB3 GLU- 10 25.74 +/- 4.20 0.041% * 0.0104% (0.10 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 54 - HB3 GLU- 75 26.47 +/- 2.90 0.032% * 0.0126% (0.12 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 109 - HB3 GLU- 75 26.09 +/- 4.71 0.041% * 0.0091% (0.09 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 75 - HB3 GLU- 10 26.61 +/- 2.65 0.029% * 0.0116% (0.11 1.0 1.00 0.02 0.02) = 0.000% HA ALA 11 - HB3 GLU- 75 26.24 +/- 3.24 0.035% * 0.0087% (0.09 1.0 1.00 0.02 0.02) = 0.000% HA ASN 119 - HB3 GLU- 75 30.02 +/- 7.61 0.032% * 0.0071% (0.07 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 3343 (4.37, 4.36, 72.92 ppm): 1 diagonal assignment: * HB THR 61 - HB THR 61 (0.89) kept Peak 3344 (4.72, 4.36, 72.92 ppm): 6 chemical-shift based assignments, quality = 0.861, support = 3.67, residual support = 27.6: * O HA THR 61 - HB THR 61 2.55 +/- 0.12 98.085% * 99.5288% (0.86 10.0 3.67 27.57) = 99.998% kept HA VAL 99 - HB THR 61 13.37 +/- 1.40 0.758% * 0.0848% (0.73 1.0 0.02 0.02) = 0.001% HA THR 39 - HB THR 61 16.80 +/- 1.83 0.374% * 0.1088% (0.94 1.0 0.02 0.02) = 0.000% HA2 GLY 30 - HB THR 61 19.44 +/- 1.78 0.242% * 0.1107% (0.96 1.0 0.02 0.02) = 0.000% HA LYS+ 20 - HB THR 61 18.75 +/- 1.36 0.257% * 0.0995% (0.86 1.0 0.02 0.02) = 0.000% HA GLN 16 - HB THR 61 19.07 +/- 2.81 0.283% * 0.0673% (0.58 1.0 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 3345 (8.77, 4.36, 72.92 ppm): 4 chemical-shift based assignments, quality = 0.66, support = 5.46, residual support = 30.8: * HN VAL 62 - HB THR 61 2.26 +/- 0.35 99.277% * 98.8417% (0.66 5.46 30.81) = 99.997% kept HN PHE 34 - HB THR 61 19.08 +/- 1.58 0.234% * 0.4572% (0.83 0.02 0.02) = 0.001% HN SER 69 - HB THR 61 17.33 +/- 1.42 0.296% * 0.2984% (0.54 0.02 0.02) = 0.001% HN THR 95 - HB THR 61 20.91 +/- 1.93 0.194% * 0.4028% (0.73 0.02 0.02) = 0.001% Distance limit 3.32 A violated in 0 structures by 0.01 A, kept. Peak 3346 (1.46, 0.39, 29.23 ppm): 12 chemical-shift based assignments, quality = 0.949, support = 5.59, residual support = 202.8: * O T HG13 ILE 48 - HG12 ILE 48 1.75 +/- 0.00 77.074% * 99.4630% (0.95 10.0 10.00 5.59 202.84) = 99.986% kept HG2 PRO 59 - HG12 ILE 48 7.55 +/- 2.43 5.615% * 0.0962% (0.92 1.0 1.00 0.02 0.89) = 0.007% HG3 LYS+ 55 - HG12 ILE 48 10.47 +/- 4.02 10.883% * 0.0175% (0.17 1.0 1.00 0.02 0.02) = 0.002% HG3 LYS+ 60 - HG12 ILE 48 7.19 +/- 1.47 1.786% * 0.0962% (0.92 1.0 1.00 0.02 4.68) = 0.002% HB3 LYS+ 44 - HG12 ILE 48 6.87 +/- 1.48 1.838% * 0.0308% (0.29 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 67 - HG12 ILE 48 11.50 +/- 1.91 0.353% * 0.0833% (0.79 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 113 - HG12 ILE 48 17.51 +/- 7.94 1.174% * 0.0222% (0.21 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - HG12 ILE 48 11.79 +/- 1.40 0.289% * 0.0894% (0.85 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 113 - HG12 ILE 48 17.71 +/- 7.68 0.748% * 0.0154% (0.15 1.0 1.00 0.02 0.02) = 0.000% QB ALA 70 - HG12 ILE 48 17.66 +/- 1.50 0.081% * 0.0277% (0.26 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 22 - HG12 ILE 48 15.79 +/- 1.52 0.117% * 0.0175% (0.17 1.0 1.00 0.02 0.02) = 0.000% HG LEU 90 - HG12 ILE 48 22.78 +/- 3.07 0.041% * 0.0410% (0.39 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 3347 (3.04, 3.04, 29.47 ppm): 1 diagonal assignment: * HB3 TRP 51 - HB3 TRP 51 (0.17) kept Peak 3348 (2.15, 3.08, 67.42 ppm): 11 chemical-shift based assignments, quality = 0.852, support = 4.31, residual support = 112.6: * O HB VAL 47 - HA VAL 47 2.71 +/- 0.29 88.891% * 99.4500% (0.85 10.0 4.31 112.65) = 99.993% kept HG2 GLU- 45 - HA VAL 47 8.96 +/- 0.50 2.812% * 0.0524% (0.45 1.0 0.02 0.02) = 0.002% HG2 PRO 112 - HA VAL 47 15.29 +/- 5.26 1.300% * 0.1003% (0.86 1.0 0.02 0.02) = 0.001% HB2 ASP- 28 - HA VAL 47 11.10 +/- 1.10 1.449% * 0.0863% (0.74 1.0 0.02 0.02) = 0.001% HB3 LYS+ 78 - HA VAL 47 16.32 +/- 1.32 0.491% * 0.1068% (0.91 1.0 0.02 0.02) = 0.001% HB3 GLU- 75 - HA VAL 47 15.90 +/- 1.73 0.621% * 0.0727% (0.62 1.0 0.02 0.02) = 0.001% HG2 PRO 104 - HA VAL 47 18.07 +/- 4.38 0.825% * 0.0524% (0.45 1.0 0.02 0.02) = 0.000% HB2 GLU- 56 - HA VAL 47 12.18 +/- 2.30 1.700% * 0.0166% (0.14 1.0 0.02 0.02) = 0.000% HB VAL 105 - HA VAL 47 18.42 +/- 3.17 0.480% * 0.0333% (0.28 1.0 0.02 0.02) = 0.000% HG2 GLN 102 - HA VAL 47 14.08 +/- 2.40 1.051% * 0.0146% (0.12 1.0 0.02 0.02) = 0.000% HB VAL 87 - HA VAL 47 17.74 +/- 2.83 0.379% * 0.0146% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 3349 (0.94, 3.44, 66.58 ppm): 20 chemical-shift based assignments, quality = 0.789, support = 3.44, residual support = 50.5: * O QG2 VAL 62 - HA VAL 62 2.70 +/- 0.28 69.231% * 98.7022% (0.79 10.0 3.44 50.56) = 99.973% kept QG2 VAL 80 - HA VAL 40 6.49 +/- 0.74 5.789% * 0.0384% (0.31 1.0 0.02 0.02) = 0.003% QG2 VAL 62 - HA VAL 40 9.04 +/- 2.27 2.771% * 0.0674% (0.54 1.0 0.02 0.02) = 0.003% QG2 VAL 99 - HA VAL 62 8.51 +/- 2.05 4.071% * 0.0440% (0.35 1.0 0.02 0.02) = 0.003% QD1 LEU 17 - HA VAL 40 9.34 +/- 1.97 2.454% * 0.0705% (0.56 1.0 0.02 0.02) = 0.003% QG2 VAL 73 - HA VAL 40 8.90 +/- 0.68 2.275% * 0.0610% (0.49 1.0 0.02 0.02) = 0.002% QG2 ILE 29 - HA VAL 62 10.96 +/- 1.30 1.342% * 0.0856% (0.68 1.0 0.02 0.02) = 0.002% QD1 LEU 17 - HA VAL 62 12.24 +/- 2.73 1.091% * 0.1032% (0.83 1.0 0.02 0.02) = 0.002% HG12 ILE 68 - HA VAL 62 12.14 +/- 2.71 1.190% * 0.0776% (0.62 1.0 0.02 0.02) = 0.001% QG2 VAL 73 - HA VAL 62 11.83 +/- 2.13 1.021% * 0.0893% (0.71 1.0 0.02 0.02) = 0.001% HG12 ILE 68 - HA VAL 40 10.22 +/- 1.03 1.567% * 0.0530% (0.42 1.0 0.02 0.02) = 0.001% QG2 VAL 99 - HA VAL 40 8.45 +/- 0.82 2.627% * 0.0300% (0.24 1.0 0.02 0.02) = 0.001% QG2 VAL 105 - HA VAL 62 15.61 +/- 3.37 0.746% * 0.1011% (0.81 1.0 0.02 0.02) = 0.001% QG1 VAL 105 - HA VAL 62 15.25 +/- 3.25 0.689% * 0.1048% (0.84 1.0 0.02 0.02) = 0.001% QG2 ILE 29 - HA VAL 40 11.00 +/- 0.69 1.144% * 0.0585% (0.47 1.0 0.02 0.02) = 0.001% HG3 LYS+ 110 - HA VAL 62 19.19 +/- 5.66 0.787% * 0.0692% (0.55 1.0 0.02 0.02) = 0.001% QG2 VAL 80 - HA VAL 62 14.71 +/- 1.64 0.520% * 0.0563% (0.45 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - HA VAL 40 19.13 +/- 1.63 0.222% * 0.0716% (0.57 1.0 0.02 0.02) = 0.000% QG2 VAL 105 - HA VAL 40 19.46 +/- 1.91 0.213% * 0.0691% (0.55 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA VAL 40 23.08 +/- 6.07 0.250% * 0.0472% (0.38 1.0 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.01 A, kept. Peak 3350 (0.90, 0.89, 25.09 ppm): 2 diagonal assignments: * HG3 LYS+ 117 - HG3 LYS+ 117 (0.62) kept QG2 VAL 40 - QG2 VAL 40 (0.17) kept Peak 3351 (0.93, 0.93, 24.69 ppm): 1 diagonal assignment: * QD1 LEU 17 - QD1 LEU 17 (0.21) kept Peak 3352 (4.99, 3.71, 65.41 ppm): 4 chemical-shift based assignments, quality = 0.938, support = 2.84, residual support = 23.8: * O HA SER 69 - HB3 SER 69 2.42 +/- 0.21 77.724% * 87.3674% (0.94 10.0 2.84 24.04) = 97.885% kept HA ILE 68 - HB3 SER 69 4.94 +/- 0.44 11.991% * 10.4879% (0.69 1.0 3.30 14.79) = 1.813% kept HA MET 97 - HB3 SER 69 6.92 +/- 2.03 10.110% * 2.0746% (0.57 1.0 0.78 0.02) = 0.302% kept HA PRO 31 - HB3 SER 69 19.02 +/- 1.75 0.175% * 0.0701% (0.76 1.0 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 3353 (8.81, 3.71, 65.41 ppm): 5 chemical-shift based assignments, quality = 0.355, support = 2.99, residual support = 24.0: * O HN SER 69 - HB3 SER 69 3.08 +/- 0.35 96.253% * 99.4281% (0.35 10.0 2.99 24.04) = 99.996% kept HN THR 95 - HB3 SER 69 12.27 +/- 2.21 2.265% * 0.0590% (0.21 1.0 0.02 0.02) = 0.001% HN LYS+ 32 - HB3 SER 69 17.98 +/- 1.61 0.609% * 0.1820% (0.65 1.0 0.02 0.02) = 0.001% HN ASN 57 - HB3 SER 69 20.90 +/- 3.03 0.358% * 0.2121% (0.76 1.0 0.02 0.02) = 0.001% HN LYS+ 60 - HB3 SER 69 18.70 +/- 2.43 0.515% * 0.1188% (0.42 1.0 0.02 0.02) = 0.001% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 3354 (8.81, 3.54, 65.41 ppm): 4 chemical-shift based assignments, quality = 0.126, support = 2.99, residual support = 24.0: * O HN SER 69 - HB2 SER 69 2.67 +/- 0.70 98.177% * 98.2794% (0.13 10.0 2.99 24.04) = 99.989% kept HN LYS+ 60 - HB2 SER 69 18.77 +/- 2.23 0.783% * 0.4868% (0.62 1.0 0.02 0.02) = 0.004% HN ASN 57 - HB2 SER 69 21.21 +/- 2.65 0.525% * 0.6313% (0.81 1.0 0.02 0.02) = 0.003% HN LYS+ 32 - HB2 SER 69 18.76 +/- 1.82 0.515% * 0.6025% (0.77 1.0 0.02 0.02) = 0.003% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 3355 (7.32, 3.43, 65.81 ppm): 7 chemical-shift based assignments, quality = 0.233, support = 7.33, residual support = 175.1: * O HN ILE 48 - HA ILE 48 2.76 +/- 0.07 76.946% * 38.8348% (0.14 10.0 7.67 202.84) = 82.798% kept HN VAL 47 - HA ILE 48 5.31 +/- 0.13 10.888% * 55.4980% (0.68 1.0 5.86 42.44) = 16.743% kept QE PHE 34 - HA ILE 48 8.34 +/- 0.71 3.026% * 2.6182% (0.57 1.0 0.33 0.02) = 0.220% kept HZ PHE 34 - HA ILE 48 8.43 +/- 0.98 3.027% * 2.5117% (0.57 1.0 0.32 0.02) = 0.211% kept HZ2 TRP 51 - HA ILE 48 7.83 +/- 1.07 4.206% * 0.1571% (0.57 1.0 0.02 0.02) = 0.018% QD PHE 34 - HA ILE 48 10.16 +/- 0.78 1.671% * 0.1945% (0.70 1.0 0.02 0.02) = 0.009% HN ARG+ 84 - HA ILE 48 19.32 +/- 1.09 0.236% * 0.1856% (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 3356 (3.43, 3.43, 65.81 ppm): 1 diagonal assignment: * HA ILE 48 - HA ILE 48 (0.70) kept Peak 3357 (8.75, 3.44, 66.51 ppm): 8 chemical-shift based assignments, quality = 0.857, support = 4.53, residual support = 50.6: * O HN VAL 62 - HA VAL 62 2.73 +/- 0.07 87.728% * 99.6467% (0.86 10.0 4.53 50.56) = 99.991% kept HN GLU- 56 - HA VAL 62 11.76 +/- 4.24 6.877% * 0.0719% (0.62 1.0 0.02 1.21) = 0.006% HN ILE 101 - HA VAL 62 12.10 +/- 3.00 1.526% * 0.0763% (0.66 1.0 0.02 0.02) = 0.001% HN VAL 62 - HA VAL 40 12.51 +/- 2.00 1.107% * 0.0377% (0.32 1.0 0.02 0.02) = 0.000% HN PHE 34 - HA VAL 40 11.32 +/- 0.78 1.301% * 0.0306% (0.26 1.0 0.02 0.02) = 0.000% HN PHE 34 - HA VAL 62 16.88 +/- 1.78 0.428% * 0.0807% (0.69 1.0 0.02 0.02) = 0.000% HN ILE 101 - HA VAL 40 14.54 +/- 1.29 0.643% * 0.0289% (0.25 1.0 0.02 0.02) = 0.000% HN GLU- 56 - HA VAL 40 18.86 +/- 3.12 0.391% * 0.0272% (0.23 1.0 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 3358 (0.56, 1.63, 27.60 ppm): 6 chemical-shift based assignments, quality = 0.929, support = 5.28, residual support = 174.4: * O T QD1 ILE 101 - HG12 ILE 101 2.15 +/- 0.01 88.422% * 91.0836% (0.94 10.0 10.00 5.32 175.97) = 99.092% kept T QD1 LEU 23 - HG12 ILE 101 5.03 +/- 0.74 8.765% * 8.4003% (0.17 1.0 10.00 1.04 0.13) = 0.906% kept T QD1 ILE 101 - HG3 ARG+ 84 15.22 +/- 1.82 0.306% * 0.4072% (0.42 1.0 10.00 0.02 0.02) = 0.002% QG2 VAL 122 - HG12 ILE 101 17.12 +/- 5.49 1.198% * 0.0256% (0.26 1.0 1.00 0.02 0.02) = 0.000% T QD1 LEU 23 - HG3 ARG+ 84 13.76 +/- 0.82 0.349% * 0.0719% (0.07 1.0 10.00 0.02 0.02) = 0.000% QG2 VAL 122 - HG3 ARG+ 84 22.86 +/- 9.55 0.961% * 0.0114% (0.12 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 3359 (8.01, 3.84, 64.57 ppm): 8 chemical-shift based assignments, quality = 0.0847, support = 0.02, residual support = 0.02: HN SER 27 - HB3 SER 88 18.95 +/- 4.31 16.640% * 17.8052% (0.10 0.02 0.02) = 29.785% kept HN LYS+ 111 - HB3 SER 88 25.12 +/- 7.82 11.786% * 17.8052% (0.10 0.02 0.02) = 21.097% kept HN MET 126 - HB3 SER 88 30.49 +/-11.69 9.312% * 13.6375% (0.08 0.02 0.02) = 12.767% kept HN MET 126 - HB3 SER 77 38.32 +/-12.69 9.283% * 12.4016% (0.07 0.02 0.02) = 11.573% kept HN LEU 43 - HB3 SER 77 12.75 +/- 0.75 33.715% * 2.8420% (0.02 0.02 0.02) = 9.632% kept HN SER 27 - HB3 SER 77 26.96 +/- 1.43 3.555% * 16.1916% (0.09 0.02 0.02) = 5.787% kept HN LYS+ 111 - HB3 SER 77 29.82 +/- 5.09 3.367% * 16.1916% (0.09 0.02 0.02) = 5.481% kept HN LEU 43 - HB3 SER 88 19.49 +/- 2.97 12.341% * 3.1252% (0.02 0.02 0.02) = 3.877% kept Distance limit 4.25 A violated in 20 structures by 7.03 A, eliminated. Peak unassigned. Peak 3360 (8.01, 3.71, 64.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3361 (0.11, 0.11, 22.78 ppm): 1 diagonal assignment: * QG2 VAL 47 - QG2 VAL 47 (0.20) kept Peak 3362 (0.89, 0.11, 22.78 ppm): 9 chemical-shift based assignments, quality = 0.189, support = 4.79, residual support = 112.6: * O QG1 VAL 47 - QG2 VAL 47 2.02 +/- 0.06 68.464% * 99.3910% (0.19 10.0 4.79 112.65) = 99.963% kept QD1 LEU 67 - QG2 VAL 47 4.01 +/- 1.18 20.264% * 0.0926% (0.18 1.0 0.02 0.02) = 0.028% QG1 VAL 80 - QG2 VAL 47 7.00 +/- 1.06 2.063% * 0.1070% (0.20 1.0 0.02 0.02) = 0.003% QG2 VAL 40 - QG2 VAL 47 6.86 +/- 0.85 2.081% * 0.1048% (0.20 1.0 0.02 0.02) = 0.003% QG2 ILE 100 - QG2 VAL 47 6.41 +/- 1.40 4.855% * 0.0171% (0.03 1.0 0.02 0.02) = 0.001% HG3 LYS+ 117 - QG2 VAL 47 15.97 +/- 5.19 0.600% * 0.0847% (0.16 1.0 0.02 0.02) = 0.001% QG2 VAL 125 - QG2 VAL 47 17.81 +/- 6.14 0.444% * 0.0761% (0.14 1.0 0.02 0.02) = 0.000% QG2 VAL 87 - QG2 VAL 47 13.12 +/- 1.50 0.291% * 0.1048% (0.20 1.0 0.02 0.02) = 0.000% QG2 VAL 80 - QG2 VAL 47 8.84 +/- 1.07 0.938% * 0.0219% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 3363 (2.14, 0.11, 22.78 ppm): 11 chemical-shift based assignments, quality = 0.152, support = 4.78, residual support = 111.9: * O T HB VAL 47 - QG2 VAL 47 2.11 +/- 0.02 79.235% * 88.3407% (0.15 10.0 10.00 4.80 112.65) = 99.295% kept HG2 GLU- 45 - QG2 VAL 47 6.02 +/- 0.73 3.882% * 8.7613% (0.15 1.0 1.00 1.98 0.02) = 0.482% kept HB3 LEU 43 - QG2 VAL 47 4.58 +/- 0.86 12.443% * 1.1603% (0.03 1.0 1.00 1.41 0.62) = 0.205% kept T HB3 GLU- 75 - QG2 VAL 47 11.43 +/- 1.50 0.671% * 0.8956% (0.15 1.0 10.00 0.02 0.02) = 0.009% T HB2 GLU- 56 - QG2 VAL 47 10.63 +/- 1.87 1.023% * 0.3755% (0.06 1.0 10.00 0.02 0.02) = 0.005% HB2 ASP- 28 - QG2 VAL 47 10.55 +/- 0.94 0.683% * 0.1174% (0.20 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 112 - QG2 VAL 47 12.75 +/- 3.78 0.576% * 0.1120% (0.19 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 78 - QG2 VAL 47 12.29 +/- 1.42 0.469% * 0.1055% (0.18 1.0 1.00 0.02 0.02) = 0.001% HB VAL 105 - QG2 VAL 47 14.85 +/- 2.23 0.318% * 0.0640% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 104 - QG2 VAL 47 14.35 +/- 3.24 0.496% * 0.0338% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB VAL 87 - QG2 VAL 47 16.00 +/- 1.74 0.204% * 0.0338% (0.06 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 3364 (3.08, 0.11, 22.78 ppm): 2 chemical-shift based assignments, quality = 0.118, support = 4.37, residual support = 110.0: * O T HA VAL 47 - QG2 VAL 47 2.83 +/- 0.40 71.578% * 93.7830% (0.12 10.0 10.00 4.43 112.65) = 97.435% kept HB3 TRP 51 - QG2 VAL 47 5.08 +/- 1.41 28.422% * 6.2170% (0.08 1.0 1.00 2.00 10.28) = 2.565% kept Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 3365 (3.52, 0.11, 22.78 ppm): 3 chemical-shift based assignments, quality = 0.168, support = 4.22, residual support = 33.5: * T HA LYS+ 44 - QG2 VAL 47 2.24 +/- 0.50 97.326% * 99.8946% (0.17 10.00 4.22 33.49) = 99.999% kept HA1 GLY 26 - QG2 VAL 47 12.78 +/- 1.03 0.796% * 0.0807% (0.14 1.00 0.02 0.02) = 0.001% HA1 GLY 30 - QG2 VAL 47 9.96 +/- 1.10 1.878% * 0.0247% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 3366 (6.87, 0.11, 22.78 ppm): 4 chemical-shift based assignments, quality = 0.139, support = 4.03, residual support = 31.2: * QD PHE 21 - QG2 VAL 47 3.67 +/- 0.57 39.318% * 68.8558% (0.17 4.39 31.25) = 59.903% kept HZ PHE 21 - QG2 VAL 47 3.08 +/- 0.73 59.158% * 30.6262% (0.09 3.49 31.25) = 40.089% kept HD21 ASN 119 - QG2 VAL 47 18.95 +/- 5.74 0.709% * 0.3708% (0.20 0.02 0.02) = 0.006% HD22 ASN 15 - QG2 VAL 47 14.22 +/- 1.23 0.815% * 0.1471% (0.08 0.02 0.02) = 0.003% Distance limit 3.91 A violated in 0 structures by 0.01 A, kept. Peak 3367 (7.33, 0.11, 22.78 ppm): 6 chemical-shift based assignments, quality = 0.184, support = 5.93, residual support = 102.5: * HN VAL 47 - QG2 VAL 47 2.08 +/- 0.25 70.634% * 57.7727% (0.18 6.35 112.65) = 90.910% kept QE PHE 34 - QG2 VAL 47 4.73 +/- 1.11 12.866% * 17.1410% (0.19 1.77 0.61) = 4.913% kept HZ PHE 34 - QG2 VAL 47 5.28 +/- 1.20 9.211% * 17.6737% (0.19 1.83 0.61) = 3.627% kept QD PHE 34 - QG2 VAL 47 6.27 +/- 1.04 3.318% * 4.9809% (0.19 0.51 0.61) = 0.368% kept HZ2 TRP 51 - QG2 VAL 47 7.10 +/- 0.99 3.586% * 2.2565% (0.19 0.23 10.28) = 0.180% kept HN ARG+ 84 - QG2 VAL 47 12.38 +/- 1.49 0.385% * 0.1751% (0.18 0.02 0.02) = 0.002% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 3368 (7.06, 0.11, 22.78 ppm): 2 chemical-shift based assignments, quality = 0.079, support = 4.51, residual support = 31.2: * T QE PHE 21 - QG2 VAL 47 2.47 +/- 0.64 97.044% * 99.7546% (0.08 10.00 4.51 31.25) = 99.993% kept QD TYR 83 - QG2 VAL 47 8.56 +/- 1.51 2.956% * 0.2454% (0.19 1.00 0.02 0.02) = 0.007% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 3369 (7.51, 0.11, 22.78 ppm): 2 chemical-shift based assignments, quality = 0.111, support = 0.748, residual support = 10.3: * HE3 TRP 51 - QG2 VAL 47 4.37 +/- 0.70 93.417% * 97.0175% (0.11 0.75 10.28) = 99.784% kept HN ASP- 82 - QG2 VAL 47 11.95 +/- 1.27 6.583% * 2.9825% (0.13 0.02 0.02) = 0.216% kept Distance limit 4.43 A violated in 1 structures by 0.24 A, kept. Peak 3370 (0.59, 0.59, 22.78 ppm): 1 diagonal assignment: * QD1 LEU 23 - QD1 LEU 23 (0.92) kept Peak 3371 (0.94, 0.59, 22.78 ppm): 10 chemical-shift based assignments, quality = 0.692, support = 3.25, residual support = 33.6: * QG2 VAL 99 - QD1 LEU 23 2.44 +/- 0.62 63.066% * 60.2165% (0.65 3.56 37.09) = 85.403% kept QG2 ILE 29 - QD1 LEU 23 4.59 +/- 0.79 17.399% * 36.8638% (0.97 1.46 13.33) = 14.424% kept QD1 LEU 17 - QD1 LEU 23 6.28 +/- 1.92 6.381% * 0.4185% (0.80 0.02 0.02) = 0.060% QG2 VAL 62 - QD1 LEU 23 9.08 +/- 1.53 2.512% * 0.5226% (1.00 0.02 0.02) = 0.030% QG1 VAL 105 - QD1 LEU 23 9.33 +/- 1.77 2.863% * 0.4365% (0.84 0.02 0.02) = 0.028% QG2 VAL 105 - QD1 LEU 23 9.50 +/- 1.93 2.186% * 0.3994% (0.76 0.02 0.02) = 0.020% HG12 ILE 68 - QD1 LEU 23 8.69 +/- 1.17 2.222% * 0.2544% (0.49 0.02 0.02) = 0.013% QG2 VAL 73 - QD1 LEU 23 10.95 +/- 1.33 1.075% * 0.5123% (0.98 0.02 0.02) = 0.012% HG3 LYS+ 110 - QD1 LEU 23 13.07 +/- 3.65 1.537% * 0.2149% (0.41 0.02 0.02) = 0.007% QG2 VAL 80 - QD1 LEU 23 11.56 +/- 0.67 0.760% * 0.1613% (0.31 0.02 0.02) = 0.003% Distance limit 3.05 A violated in 0 structures by 0.02 A, kept. Peak 3372 (1.64, 0.59, 22.78 ppm): 11 chemical-shift based assignments, quality = 0.834, support = 3.87, residual support = 143.9: * O HG LEU 23 - QD1 LEU 23 2.10 +/- 0.02 76.141% * 56.8822% (0.84 10.0 1.00 3.97 152.45) = 93.725% kept T HG12 ILE 101 - QD1 LEU 23 5.03 +/- 0.74 7.111% * 27.1646% (0.76 1.0 10.00 1.04 0.13) = 4.180% kept HG2 ARG+ 22 - QD1 LEU 23 5.05 +/- 0.52 6.231% * 15.4781% (0.90 1.0 1.00 5.07 50.95) = 2.087% kept T HG3 ARG+ 84 - QD1 LEU 23 13.76 +/- 0.82 0.282% * 0.2556% (0.38 1.0 10.00 0.02 0.02) = 0.002% HB ILE 68 - QD1 LEU 23 8.55 +/- 0.81 1.274% * 0.0495% (0.73 1.0 1.00 0.02 0.02) = 0.001% HB VAL 122 - QD1 LEU 23 16.88 +/- 5.98 1.026% * 0.0495% (0.73 1.0 1.00 0.02 0.02) = 0.001% HG LEU 43 - QD1 LEU 23 9.40 +/- 1.06 0.998% * 0.0495% (0.73 1.0 1.00 0.02 0.02) = 0.001% HB ILE 100 - QD1 LEU 23 6.94 +/- 1.14 3.505% * 0.0135% (0.20 1.0 1.00 0.02 0.12) = 0.001% HB3 LYS+ 66 - QD1 LEU 23 9.40 +/- 1.84 2.327% * 0.0152% (0.22 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 110 - QD1 LEU 23 13.07 +/- 3.43 0.926% * 0.0119% (0.18 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 78 - QD1 LEU 23 16.24 +/- 1.31 0.179% * 0.0305% (0.45 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 3373 (1.91, 0.59, 22.78 ppm): 12 chemical-shift based assignments, quality = 0.751, support = 4.55, residual support = 117.0: * O T HB2 LEU 23 - QD1 LEU 23 2.73 +/- 0.44 56.278% * 56.0308% (0.80 10.0 10.00 5.31 152.45) = 74.510% kept T HB ILE 29 - QD1 LEU 23 4.23 +/- 1.13 25.323% * 42.4414% (0.61 1.0 10.00 2.33 13.33) = 25.395% kept HB3 GLN 102 - QD1 LEU 23 8.47 +/- 1.38 2.916% * 1.1620% (0.99 1.0 1.00 0.34 0.70) = 0.080% HB2 PRO 112 - QD1 LEU 23 11.19 +/- 4.76 2.638% * 0.0684% (0.98 1.0 1.00 0.02 0.02) = 0.004% HB3 ARG+ 53 - QD1 LEU 23 9.51 +/- 1.63 2.506% * 0.0584% (0.84 1.0 1.00 0.02 0.02) = 0.003% HB3 GLN 16 - QD1 LEU 23 9.16 +/- 1.67 2.145% * 0.0314% (0.45 1.0 1.00 0.02 0.02) = 0.002% HD3 LYS+ 63 - QD1 LEU 23 13.38 +/- 2.27 0.814% * 0.0686% (0.98 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 10 - QD1 LEU 23 12.43 +/- 4.12 2.476% * 0.0195% (0.28 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 112 - QD1 LEU 23 10.59 +/- 4.34 2.057% * 0.0206% (0.29 1.0 1.00 0.02 0.02) = 0.001% HB3 CYS 123 - QD1 LEU 23 19.19 +/- 6.39 0.630% * 0.0481% (0.69 1.0 1.00 0.02 0.02) = 0.001% HG2 GLU- 18 - QD1 LEU 23 11.37 +/- 0.77 0.899% * 0.0314% (0.45 1.0 1.00 0.02 0.02) = 0.001% HB2 PRO 116 - QD1 LEU 23 15.34 +/- 4.92 1.319% * 0.0195% (0.28 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 3374 (2.18, 0.59, 22.78 ppm): 9 chemical-shift based assignments, quality = 0.988, support = 5.22, residual support = 34.4: * T HB VAL 99 - QD1 LEU 23 3.08 +/- 0.62 69.759% * 68.5469% (1.00 10.00 5.56 37.09) = 92.506% kept T HG2 GLN 102 - QD1 LEU 23 8.28 +/- 1.77 12.616% * 30.6021% (0.87 10.00 1.03 0.70) = 7.469% kept T HG2 MET 126 - QD1 LEU 23 23.49 +/- 7.68 0.714% * 0.4989% (0.73 10.00 0.02 0.02) = 0.007% HG2 PRO 112 - QD1 LEU 23 10.59 +/- 4.34 5.149% * 0.0675% (0.98 1.00 0.02 0.02) = 0.007% HB3 PRO 104 - QD1 LEU 23 11.27 +/- 3.19 4.430% * 0.0681% (0.99 1.00 0.02 0.02) = 0.006% HG2 PRO 104 - QD1 LEU 23 10.90 +/- 3.43 4.851% * 0.0282% (0.41 1.00 0.02 0.02) = 0.003% HB2 ASP- 82 - QD1 LEU 23 14.23 +/- 1.31 1.082% * 0.0616% (0.90 1.00 0.02 0.02) = 0.001% T HG3 MET 126 - QD1 LEU 23 23.80 +/- 7.45 0.544% * 0.1060% (0.15 10.00 0.02 0.02) = 0.001% HB3 GLU- 75 - QD1 LEU 23 14.68 +/- 1.30 0.855% * 0.0207% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.06 A, kept. Peak 3376 (4.79, 0.59, 22.78 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 5.57, residual support = 152.4: * HA LEU 23 - QD1 LEU 23 2.59 +/- 0.54 94.870% * 99.3749% (0.80 5.57 152.45) = 99.988% kept HA ASN 15 - QD1 LEU 23 11.29 +/- 1.24 1.919% * 0.3060% (0.69 0.02 0.02) = 0.006% HA GLU- 18 - QD1 LEU 23 10.21 +/- 1.09 2.492% * 0.1672% (0.38 0.02 0.02) = 0.004% HB THR 39 - QD1 LEU 23 14.67 +/- 0.61 0.719% * 0.1519% (0.34 0.02 0.02) = 0.001% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 3377 (6.72, 0.59, 22.78 ppm): 2 chemical-shift based assignments, quality = 0.375, support = 3.96, residual support = 56.9: * T HZ3 TRP 51 - QD1 LEU 23 1.93 +/- 0.30 99.205% * 99.7968% (0.38 10.00 3.96 56.89) = 99.998% kept QE TYR 83 - QD1 LEU 23 10.71 +/- 1.01 0.795% * 0.2032% (0.76 1.00 0.02 0.02) = 0.002% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 3378 (7.19, 0.59, 22.78 ppm): 2 chemical-shift based assignments, quality = 0.932, support = 4.89, residual support = 56.9: * HH2 TRP 51 - QD1 LEU 23 2.50 +/- 0.69 89.547% * 76.7994% (0.95 4.97 56.89) = 96.594% kept HN TRP 51 - QD1 LEU 23 6.51 +/- 0.68 10.453% * 23.2006% (0.53 2.70 56.89) = 3.406% kept Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 3379 (2.93, 0.59, 22.78 ppm): 5 chemical-shift based assignments, quality = 0.561, support = 3.42, residual support = 3.39: HB2 HIS+ 98 - QD1 LEU 23 6.85 +/- 0.81 46.295% * 93.6531% (0.57 3.52 3.49) = 97.077% kept HB3 ASN 57 - QD1 LEU 23 9.23 +/- 1.86 24.944% * 4.2744% (0.28 0.33 0.02) = 2.387% kept HE3 LYS+ 60 - QD1 LEU 23 12.16 +/- 2.65 15.440% * 0.9079% (0.97 0.02 0.02) = 0.314% kept HB2 CYS 121 - QD1 LEU 23 17.15 +/- 6.10 10.753% * 0.8437% (0.90 0.02 0.02) = 0.203% kept HE3 LYS+ 81 - QD1 LEU 23 18.40 +/- 1.06 2.568% * 0.3209% (0.34 0.02 0.02) = 0.018% Distance limit 4.78 A violated in 11 structures by 1.54 A, kept. Peak 3380 (7.35, 0.59, 22.78 ppm): 5 chemical-shift based assignments, quality = 0.528, support = 3.27, residual support = 55.5: * HZ2 TRP 51 - QD1 LEU 23 4.03 +/- 0.84 55.822% * 88.5583% (0.53 3.35 56.89) = 97.491% kept HE22 GLN 102 - QD1 LEU 23 8.20 +/- 1.89 10.959% * 10.2274% (0.61 0.34 0.70) = 2.210% kept HZ PHE 34 - QD1 LEU 23 7.61 +/- 1.02 13.690% * 0.5295% (0.53 0.02 0.02) = 0.143% kept QE PHE 34 - QD1 LEU 23 7.48 +/- 0.78 12.944% * 0.5295% (0.53 0.02 0.02) = 0.135% kept QD PHE 34 - QD1 LEU 23 9.12 +/- 0.70 6.586% * 0.1553% (0.15 0.02 0.02) = 0.020% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 3381 (7.51, 0.59, 22.78 ppm): 2 chemical-shift based assignments, quality = 0.764, support = 2.06, residual support = 56.9: * HE3 TRP 51 - QD1 LEU 23 2.93 +/- 0.65 98.932% * 99.5252% (0.76 2.06 56.89) = 99.995% kept HN ASP- 82 - QD1 LEU 23 14.52 +/- 0.88 1.068% * 0.4748% (0.38 0.02 0.02) = 0.005% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 3382 (9.31, 0.59, 22.78 ppm): 2 chemical-shift based assignments, quality = 0.637, support = 5.91, residual support = 101.5: * HN LEU 23 - QD1 LEU 23 2.87 +/- 0.53 67.794% * 45.1251% (0.49 6.75 152.45) = 63.383% kept HN ILE 29 - QD1 LEU 23 4.05 +/- 0.93 32.206% * 54.8749% (0.90 4.46 13.33) = 36.617% kept Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 3383 (7.56, 0.73, 23.16 ppm): 8 chemical-shift based assignments, quality = 0.896, support = 5.77, residual support = 39.1: * HN VAL 65 - QG2 VAL 65 3.17 +/- 0.50 82.874% * 97.4545% (0.90 5.79 39.16) = 99.776% kept HN VAL 65 - HG3 LYS+ 44 7.56 +/- 1.47 10.564% * 1.6148% (0.81 0.11 0.02) = 0.211% kept HD22 ASN 119 - QG2 VAL 65 19.15 +/- 5.61 1.836% * 0.3369% (0.90 0.02 0.02) = 0.008% HN LYS+ 78 - HG3 LYS+ 44 11.09 +/- 1.15 2.398% * 0.0848% (0.23 0.02 0.02) = 0.003% HD22 ASN 119 - HG3 LYS+ 44 25.19 +/- 6.99 0.329% * 0.3049% (0.81 0.02 0.02) = 0.001% HN LYS+ 78 - QG2 VAL 65 14.70 +/- 2.32 1.056% * 0.0937% (0.25 0.02 0.02) = 0.001% HD21 ASN 15 - QG2 VAL 65 17.58 +/- 1.92 0.598% * 0.0580% (0.15 0.02 0.02) = 0.000% HD21 ASN 15 - HG3 LYS+ 44 20.82 +/- 1.21 0.344% * 0.0525% (0.14 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 3384 (7.33, 0.73, 23.16 ppm): 12 chemical-shift based assignments, quality = 0.684, support = 1.98, residual support = 19.5: * HN VAL 47 - HG3 LYS+ 44 5.68 +/- 0.26 19.762% * 35.2402% (0.62 2.71 33.49) = 57.470% kept HN VAL 47 - QG2 VAL 65 6.80 +/- 1.43 14.245% * 16.6411% (0.69 1.16 0.97) = 19.563% kept QE PHE 34 - HG3 LYS+ 44 7.99 +/- 0.62 7.008% * 18.6254% (0.90 0.99 0.23) = 10.772% kept QD PHE 34 - HG3 LYS+ 44 8.83 +/- 0.52 5.244% * 15.0037% (0.69 1.04 0.23) = 6.493% kept HZ PHE 34 - HG3 LYS+ 44 9.58 +/- 0.76 4.089% * 12.0247% (0.90 0.64 0.23) = 4.057% kept HZ2 TRP 51 - QG2 VAL 65 5.23 +/- 2.53 32.342% * 0.4174% (1.00 0.02 0.02) = 1.114% kept QE PHE 34 - QG2 VAL 65 9.08 +/- 1.61 5.197% * 0.4174% (1.00 0.02 0.02) = 0.179% kept HZ PHE 34 - QG2 VAL 65 9.72 +/- 1.86 4.120% * 0.4174% (1.00 0.02 0.02) = 0.142% kept QD PHE 34 - QG2 VAL 65 10.54 +/- 1.55 3.359% * 0.3197% (0.76 0.02 0.02) = 0.089% HZ2 TRP 51 - HG3 LYS+ 44 12.76 +/- 1.71 2.351% * 0.3777% (0.90 0.02 0.02) = 0.073% HN ARG+ 84 - HG3 LYS+ 44 14.72 +/- 1.42 1.220% * 0.2449% (0.59 0.02 0.02) = 0.025% HN ARG+ 84 - QG2 VAL 65 15.70 +/- 1.66 1.063% * 0.2706% (0.65 0.02 0.02) = 0.024% Distance limit 4.77 A violated in 0 structures by 0.06 A, kept. Peak 3385 (7.91, 0.73, 23.16 ppm): 2 chemical-shift based assignments, quality = 0.225, support = 5.87, residual support = 66.6: * HN LYS+ 44 - HG3 LYS+ 44 2.22 +/- 0.27 94.148% * 99.6248% (0.23 5.87 66.66) = 99.977% kept HN LYS+ 44 - QG2 VAL 65 7.57 +/- 1.71 5.852% * 0.3752% (0.25 0.02 0.02) = 0.023% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 3386 (8.24, 0.73, 23.16 ppm): 22 chemical-shift based assignments, quality = 0.504, support = 3.57, residual support = 15.1: * HN GLU- 45 - HG3 LYS+ 44 3.82 +/- 1.03 28.483% * 32.8312% (0.20 5.35 24.69) = 60.706% kept HN LEU 67 - QG2 VAL 65 6.28 +/- 0.85 8.066% * 35.5879% (0.99 1.18 0.22) = 18.635% kept HN GLY 58 - QG2 VAL 65 6.51 +/- 1.96 11.380% * 20.6521% (1.00 0.68 0.02) = 15.257% kept HN LEU 67 - HG3 LYS+ 44 5.00 +/- 1.71 24.638% * 2.8962% (0.90 0.11 2.30) = 4.632% kept HN SER 49 - HG3 LYS+ 44 9.25 +/- 0.57 2.040% * 2.0676% (0.86 0.08 0.02) = 0.274% kept HN SER 49 - QG2 VAL 65 7.85 +/- 1.34 4.290% * 0.5767% (0.95 0.02 0.02) = 0.161% kept HN GLU- 45 - QG2 VAL 65 7.75 +/- 1.71 9.982% * 0.1357% (0.22 0.02 0.02) = 0.088% HN VAL 105 - QG2 VAL 65 11.68 +/- 4.00 2.938% * 0.2506% (0.41 0.02 0.02) = 0.048% HN THR 106 - QG2 VAL 65 12.91 +/- 3.75 2.037% * 0.3207% (0.53 0.02 0.02) = 0.042% HN LYS+ 81 - HG3 LYS+ 44 12.50 +/- 0.98 0.979% * 0.5468% (0.90 0.02 0.02) = 0.035% HN GLY 58 - HG3 LYS+ 44 13.65 +/- 1.83 0.829% * 0.5505% (0.90 0.02 0.02) = 0.030% HN LYS+ 81 - QG2 VAL 65 15.58 +/- 1.95 0.475% * 0.6042% (0.99 0.02 0.02) = 0.019% HN GLU- 12 - QG2 VAL 65 17.13 +/- 3.39 0.466% * 0.5767% (0.95 0.02 0.02) = 0.017% HN ASP- 115 - QG2 VAL 65 15.60 +/- 4.95 0.830% * 0.2733% (0.45 0.02 0.02) = 0.015% HN VAL 94 - QG2 VAL 65 16.32 +/- 2.17 0.447% * 0.2733% (0.45 0.02 0.02) = 0.008% HN VAL 94 - HG3 LYS+ 44 17.36 +/- 1.89 0.406% * 0.2473% (0.41 0.02 0.02) = 0.007% HN ALA 11 - QG2 VAL 65 17.54 +/- 4.28 0.566% * 0.1695% (0.28 0.02 0.02) = 0.006% HN GLU- 12 - HG3 LYS+ 44 21.40 +/- 1.76 0.179% * 0.5219% (0.86 0.02 0.02) = 0.006% HN VAL 105 - HG3 LYS+ 44 20.09 +/- 2.41 0.334% * 0.2268% (0.37 0.02 0.02) = 0.005% HN THR 106 - HG3 LYS+ 44 21.16 +/- 2.82 0.231% * 0.2903% (0.48 0.02 0.02) = 0.004% HN ASP- 115 - HG3 LYS+ 44 22.28 +/- 5.46 0.214% * 0.2473% (0.41 0.02 0.02) = 0.003% HN ALA 11 - HG3 LYS+ 44 21.95 +/- 2.67 0.191% * 0.1534% (0.25 0.02 0.02) = 0.002% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 3387 (1.64, 0.73, 23.14 ppm): 26 chemical-shift based assignments, quality = 0.465, support = 2.9, residual support = 14.4: T HB3 LYS+ 66 - QG2 VAL 65 5.91 +/- 0.45 11.585% * 75.3365% (0.48 10.00 2.98 14.18) = 77.216% kept HG LEU 43 - HG3 LYS+ 44 6.04 +/- 0.56 11.026% * 13.0357% (0.38 1.00 4.39 26.37) = 12.716% kept T HB3 LYS+ 66 - HG3 LYS+ 44 6.82 +/- 1.85 11.030% * 4.3378% (0.45 10.00 0.12 0.02) = 4.233% kept HB ILE 100 - QG2 VAL 65 5.91 +/- 3.10 17.392% * 2.0640% (0.44 1.00 0.59 0.02) = 3.176% kept HG12 ILE 101 - QG2 VAL 65 7.68 +/- 2.78 8.922% * 2.6021% (0.44 1.00 0.75 4.44) = 2.054% kept T HB3 MET 97 - HG3 LYS+ 44 9.98 +/- 1.90 3.506% * 0.4923% (0.32 10.00 0.02 0.02) = 0.153% kept T HB3 MET 97 - QG2 VAL 65 10.21 +/- 1.84 2.907% * 0.5279% (0.34 10.00 0.02 0.02) = 0.136% kept HB ILE 68 - QG2 VAL 65 9.19 +/- 0.97 3.176% * 0.3724% (0.41 1.00 0.12 0.02) = 0.105% kept HG LEU 23 - QG2 VAL 65 7.70 +/- 2.78 9.900% * 0.0814% (0.52 1.00 0.02 0.02) = 0.071% HG2 ARG+ 22 - QG2 VAL 65 9.48 +/- 2.40 3.076% * 0.1544% (0.99 1.00 0.02 0.02) = 0.042% HG LEU 43 - QG2 VAL 65 9.60 +/- 1.66 3.417% * 0.0636% (0.41 1.00 0.02 0.02) = 0.019% HB ILE 100 - HG3 LYS+ 44 10.82 +/- 2.66 2.310% * 0.0647% (0.41 1.00 0.02 0.02) = 0.013% HB ILE 68 - HG3 LYS+ 44 10.77 +/- 1.46 2.020% * 0.0593% (0.38 1.00 0.02 0.02) = 0.011% HG2 ARG+ 22 - HG3 LYS+ 44 14.14 +/- 1.47 0.809% * 0.1440% (0.92 1.00 0.02 0.02) = 0.010% HG3 ARG+ 84 - HG3 LYS+ 44 14.17 +/- 1.26 0.867% * 0.0991% (0.64 1.00 0.02 0.02) = 0.008% HB VAL 122 - QG2 VAL 65 18.10 +/- 5.81 1.268% * 0.0636% (0.41 1.00 0.02 0.02) = 0.007% HG3 ARG+ 84 - QG2 VAL 65 15.85 +/- 1.82 0.698% * 0.1063% (0.68 1.00 0.02 0.02) = 0.007% HG LEU 23 - HG3 LYS+ 44 13.60 +/- 1.32 0.970% * 0.0759% (0.49 1.00 0.02 0.02) = 0.007% HG12 ILE 101 - HG3 LYS+ 44 13.89 +/- 1.89 0.872% * 0.0647% (0.41 1.00 0.02 0.02) = 0.005% HG3 LYS+ 78 - QG2 VAL 65 15.85 +/- 2.45 1.130% * 0.0306% (0.20 1.00 0.02 0.02) = 0.003% HG3 LYS+ 78 - HG3 LYS+ 44 13.21 +/- 1.46 1.061% * 0.0286% (0.18 1.00 0.02 0.02) = 0.003% HB3 LYS+ 81 - HG3 LYS+ 44 14.56 +/- 1.14 0.752% * 0.0253% (0.16 1.00 0.02 0.02) = 0.002% HB3 LYS+ 81 - QG2 VAL 65 17.28 +/- 1.89 0.579% * 0.0271% (0.17 1.00 0.02 0.02) = 0.001% HB3 MET 126 - QG2 VAL 65 23.74 +/- 7.27 0.359% * 0.0430% (0.28 1.00 0.02 0.02) = 0.001% HB VAL 122 - HG3 LYS+ 44 25.05 +/- 6.86 0.224% * 0.0593% (0.38 1.00 0.02 0.02) = 0.001% HB3 MET 126 - HG3 LYS+ 44 31.80 +/- 9.41 0.145% * 0.0401% (0.26 1.00 0.02 0.02) = 0.001% Distance limit 4.37 A violated in 0 structures by 0.11 A, kept. Peak 3388 (1.59, 0.85, 23.55 ppm): 9 chemical-shift based assignments, quality = 0.133, support = 0.02, residual support = 0.0406: T HG LEU 17 - QD2 LEU 90 11.09 +/- 2.77 15.719% * 51.1710% (0.10 10.00 0.02 0.02) = 58.308% kept HB3 LYS+ 32 - QD2 LEU 90 10.76 +/- 3.00 16.148% * 12.4193% (0.25 1.00 0.02 0.02) = 14.537% kept HD3 LYS+ 32 - QD2 LEU 90 11.62 +/- 3.39 13.726% * 9.0383% (0.18 1.00 0.02 0.02) = 8.993% kept HG2 LYS+ 110 - QD2 LEU 90 21.19 +/- 8.90 13.473% * 5.1171% (0.10 1.00 0.02 0.43) = 4.997% kept HB ILE 19 - QD2 LEU 90 11.27 +/- 2.25 12.102% * 5.5804% (0.11 1.00 0.02 0.02) = 4.895% kept HD3 LYS+ 81 - QD2 LEU 90 13.87 +/- 5.20 17.419% * 3.4607% (0.07 1.00 0.02 0.02) = 4.370% kept HB3 PRO 52 - QD2 LEU 90 17.76 +/- 3.29 5.500% * 7.0469% (0.14 1.00 0.02 0.02) = 2.809% kept HG3 LYS+ 78 - QD2 LEU 90 18.09 +/- 3.62 4.333% * 1.9205% (0.04 1.00 0.02 0.02) = 0.603% kept HD3 LYS+ 60 - QD2 LEU 90 23.84 +/- 2.82 1.581% * 4.2458% (0.09 1.00 0.02 0.02) = 0.487% kept Distance limit 2.79 A violated in 18 structures by 4.44 A, eliminated. Peak unassigned. Peak 3389 (0.85, 0.85, 23.55 ppm): 8 chemical-shift based assignments, quality = 0.134, support = 1.54, residual support = 27.9: * O QD1 LEU 90 - QD2 LEU 90 2.03 +/- 0.06 86.272% * 93.7539% (0.13 10.0 1.00 1.54 27.90) = 99.837% kept T QG1 VAL 94 - QD2 LEU 90 7.14 +/- 1.93 6.374% * 0.7129% (0.08 1.0 10.00 0.02 0.02) = 0.056% T QG2 VAL 13 - QD2 LEU 90 10.31 +/- 3.04 1.720% * 2.2640% (0.25 1.0 10.00 0.02 0.02) = 0.048% T QG1 VAL 13 - QD2 LEU 90 10.69 +/- 3.12 2.339% * 1.3077% (0.14 1.0 10.00 0.02 0.02) = 0.038% T QD1 ILE 29 - QD2 LEU 90 12.17 +/- 2.14 0.630% * 1.3077% (0.14 1.0 10.00 0.02 0.02) = 0.010% T QD2 LEU 17 - QD2 LEU 90 9.89 +/- 2.26 2.285% * 0.3564% (0.04 1.0 10.00 0.02 0.02) = 0.010% HG2 LYS+ 117 - QD2 LEU 90 21.79 +/- 7.73 0.226% * 0.1850% (0.20 1.0 1.00 0.02 0.02) = 0.001% QG2 ILE 100 - QD2 LEU 90 17.65 +/- 2.09 0.154% * 0.1124% (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 3390 (3.81, 0.85, 23.55 ppm): 6 chemical-shift based assignments, quality = 0.183, support = 0.146, residual support = 0.964: HA2 GLY 92 - QD2 LEU 90 6.47 +/- 1.50 42.871% * 60.7675% (0.17 0.17 1.14) = 83.932% kept HD3 PRO 86 - QD2 LEU 90 8.84 +/- 3.33 29.157% * 9.6166% (0.23 0.02 0.02) = 9.033% kept HD3 PRO 112 - QD2 LEU 90 20.38 +/- 7.42 16.542% * 8.7014% (0.21 0.02 0.02) = 4.637% kept HD3 PRO 116 - QD2 LEU 90 21.62 +/- 7.69 4.591% * 9.0364% (0.22 0.02 0.02) = 1.336% kept HB3 SER 41 - QD2 LEU 90 19.02 +/- 3.06 2.486% * 10.0536% (0.25 0.02 0.02) = 0.805% kept HA LYS+ 117 - QD2 LEU 90 22.41 +/- 8.26 4.353% * 1.8244% (0.04 0.02 0.02) = 0.256% kept Distance limit 4.67 A violated in 9 structures by 1.17 A, kept. Not enough support, support cutoff is 0.27 Peak unassigned. Peak 3391 (0.58, 0.29, 23.82 ppm): 8 chemical-shift based assignments, quality = 0.943, support = 3.68, residual support = 99.9: * O T QD1 LEU 23 - QD2 LEU 23 2.03 +/- 0.07 37.934% * 64.1324% (0.92 10.0 10.00 5.11 152.45) = 65.298% kept O QG2 VAL 122 - QG1 VAL 122 2.04 +/- 0.05 37.285% * 34.5180% (0.99 10.0 1.00 1.00 1.12) = 34.544% kept QD1 ILE 101 - QD2 LEU 23 4.15 +/- 0.76 7.657% * 0.5712% (0.19 1.0 1.00 0.88 0.13) = 0.117% kept T QD1 LEU 23 - QG1 VAL 122 13.30 +/- 4.93 1.502% * 0.6782% (0.97 1.0 10.00 0.02 0.02) = 0.027% QG2 VAL 122 - QD2 LEU 23 13.52 +/- 5.29 5.352% * 0.0653% (0.94 1.0 1.00 0.02 0.02) = 0.009% QD1 ILE 101 - QG1 VAL 122 13.00 +/- 4.63 9.093% * 0.0137% (0.20 1.0 1.00 0.02 0.02) = 0.003% QG2 ILE 48 - QD2 LEU 23 7.39 +/- 0.90 0.905% * 0.0103% (0.15 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 48 - QG1 VAL 122 14.32 +/- 5.35 0.271% * 0.0109% (0.16 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 3392 (2.17, 0.29, 23.82 ppm): 20 chemical-shift based assignments, quality = 0.73, support = 1.82, residual support = 27.2: HB VAL 99 - QD2 LEU 23 4.98 +/- 0.69 24.546% * 50.3096% (0.68 2.05 37.09) = 72.937% kept HG2 GLN 102 - QD2 LEU 23 8.72 +/- 2.12 10.233% * 41.5255% (0.88 1.30 0.70) = 25.097% kept HB3 PRO 104 - QD2 LEU 23 11.44 +/- 3.78 9.883% * 0.5168% (0.71 0.02 0.02) = 0.302% kept HG2 PRO 112 - QD2 LEU 23 10.31 +/- 4.29 7.268% * 0.6552% (0.90 0.02 0.02) = 0.281% kept HG2 GLN 102 - QG1 VAL 122 16.60 +/- 5.57 6.678% * 0.6828% (0.94 0.02 0.02) = 0.269% kept HB VAL 47 - QD2 LEU 23 6.67 +/- 0.69 12.554% * 0.3032% (0.42 0.02 0.02) = 0.225% kept HG2 PRO 112 - QG1 VAL 122 10.40 +/- 3.27 5.169% * 0.6994% (0.96 0.02 0.02) = 0.214% kept HG2 PRO 104 - QD2 LEU 23 11.18 +/- 3.75 5.527% * 0.6065% (0.84 0.02 0.02) = 0.198% kept HB VAL 99 - QG1 VAL 122 16.48 +/- 5.66 4.432% * 0.5242% (0.72 0.02 0.02) = 0.137% kept HB2 ASP- 82 - QG1 VAL 122 23.50 +/- 8.20 3.428% * 0.6663% (0.92 0.02 0.02) = 0.135% kept HG2 PRO 104 - QG1 VAL 122 16.51 +/- 4.10 1.105% * 0.6474% (0.89 0.02 0.02) = 0.042% HB3 PRO 104 - QG1 VAL 122 16.29 +/- 4.30 1.149% * 0.5516% (0.76 0.02 0.02) = 0.037% HB2 ASP- 82 - QD2 LEU 23 16.05 +/- 1.14 0.841% * 0.6242% (0.86 0.02 0.02) = 0.031% HB VAL 47 - QG1 VAL 122 17.48 +/- 5.95 1.156% * 0.3236% (0.45 0.02 0.02) = 0.022% HG2 MET 126 - QG1 VAL 122 12.46 +/- 1.55 1.958% * 0.1800% (0.25 0.02 0.02) = 0.021% HG2 MET 126 - QD2 LEU 23 22.64 +/- 7.86 1.605% * 0.1686% (0.23 0.02 0.02) = 0.016% HB3 GLU- 75 - QD2 LEU 23 16.47 +/- 1.31 0.765% * 0.2823% (0.39 0.02 0.02) = 0.013% HB3 LYS+ 78 - QG1 VAL 122 24.54 +/- 7.76 0.712% * 0.2228% (0.31 0.02 0.02) = 0.009% HB3 LYS+ 78 - QD2 LEU 23 17.12 +/- 0.99 0.663% * 0.2087% (0.29 0.02 0.02) = 0.008% HB3 GLU- 75 - QG1 VAL 122 24.65 +/- 6.37 0.328% * 0.3014% (0.42 0.02 0.02) = 0.006% Distance limit 4.42 A violated in 0 structures by 0.21 A, kept. Peak 3394 (2.91, 0.29, 23.82 ppm): 10 chemical-shift based assignments, quality = 0.674, support = 0.798, residual support = 1.11: HB2 CYS 121 - QG1 VAL 122 3.56 +/- 0.48 65.382% * 14.7409% (0.60 0.47 0.30) = 72.558% kept HB2 HIS+ 98 - QD2 LEU 23 9.10 +/- 0.75 4.298% * 78.8130% (0.86 1.78 3.49) = 25.504% kept HB3 ASN 57 - QD2 LEU 23 8.01 +/- 1.80 11.972% * 0.9515% (0.92 0.02 0.02) = 0.858% kept HE3 LYS+ 81 - QG1 VAL 122 25.83 +/-10.04 4.326% * 1.0247% (1.00 0.02 0.02) = 0.334% kept HB3 ASN 57 - QG1 VAL 122 15.58 +/- 7.00 3.459% * 1.0157% (0.99 0.02 0.02) = 0.265% kept HE3 LYS+ 60 - QD2 LEU 23 12.06 +/- 2.44 4.156% * 0.4673% (0.45 0.02 0.02) = 0.146% kept HB2 HIS+ 98 - QG1 VAL 122 18.72 +/- 6.22 1.923% * 0.9459% (0.92 0.02 0.02) = 0.137% kept HB2 CYS 121 - QD2 LEU 23 16.60 +/- 5.87 2.625% * 0.5823% (0.57 0.02 0.02) = 0.115% kept HE3 LYS+ 60 - QG1 VAL 122 18.97 +/- 6.97 1.431% * 0.4988% (0.48 0.02 0.02) = 0.054% HE3 LYS+ 81 - QD2 LEU 23 19.95 +/- 1.06 0.427% * 0.9600% (0.93 0.02 0.02) = 0.031% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 3395 (3.26, 0.29, 23.82 ppm): 8 chemical-shift based assignments, quality = 0.159, support = 3.05, residual support = 16.3: * HD2 PRO 52 - QD2 LEU 23 3.34 +/- 1.61 50.257% * 27.0951% (0.13 3.32 7.41) = 60.937% kept HD3 ARG+ 22 - QD2 LEU 23 6.59 +/- 0.83 12.692% * 40.7447% (0.16 3.86 50.95) = 23.141% kept HD2 PRO 52 - QG1 VAL 122 14.50 +/- 7.23 19.989% * 8.9161% (0.13 1.02 0.10) = 7.975% kept HD3 ARG+ 53 - QD2 LEU 23 8.64 +/- 1.67 8.791% * 16.8674% (0.42 0.62 0.02) = 6.636% kept HD3 ARG+ 53 - QG1 VAL 122 15.37 +/- 7.61 5.201% * 5.4593% (0.45 0.19 0.02) = 1.271% kept HD3 ARG+ 22 - QG1 VAL 122 17.23 +/- 5.81 1.430% * 0.2251% (0.17 0.02 0.02) = 0.014% HE3 LYS+ 63 - QD2 LEU 23 14.54 +/- 2.11 0.895% * 0.3349% (0.26 0.02 0.02) = 0.013% HE3 LYS+ 63 - QG1 VAL 122 21.48 +/- 6.79 0.746% * 0.3574% (0.28 0.02 0.02) = 0.012% Distance limit 4.22 A violated in 0 structures by 0.02 A, kept. Peak 3396 (3.72, 0.29, 23.82 ppm): 10 chemical-shift based assignments, quality = 0.49, support = 2.45, residual support = 55.6: * HB2 TRP 51 - QD2 LEU 23 4.27 +/- 0.50 58.403% * 82.0595% (0.49 2.50 56.89) = 97.712% kept HB2 TRP 51 - QG1 VAL 122 15.50 +/- 6.53 7.237% * 12.9022% (0.52 0.37 0.02) = 1.904% kept HA LYS+ 81 - QG1 VAL 122 23.25 +/- 9.44 8.872% * 0.8089% (0.60 0.02 0.02) = 0.146% kept HB3 SER 69 - QG1 VAL 122 22.42 +/- 7.00 3.077% * 1.1569% (0.86 0.02 0.02) = 0.073% HA LEU 43 - QD2 LEU 23 9.73 +/- 0.60 5.477% * 0.4262% (0.32 0.02 0.02) = 0.048% HB3 SER 69 - QD2 LEU 23 13.79 +/- 1.14 1.969% * 1.0838% (0.81 0.02 0.02) = 0.044% HD3 PRO 104 - QD2 LEU 23 10.96 +/- 2.66 9.997% * 0.1691% (0.13 0.02 0.02) = 0.034% HA LYS+ 81 - QD2 LEU 23 16.54 +/- 0.88 1.143% * 0.7578% (0.57 0.02 0.02) = 0.018% HA LEU 43 - QG1 VAL 122 18.99 +/- 6.41 1.485% * 0.4549% (0.34 0.02 0.02) = 0.014% HD3 PRO 104 - QG1 VAL 122 16.65 +/- 4.59 2.340% * 0.1805% (0.13 0.02 0.02) = 0.009% Distance limit 4.66 A violated in 0 structures by 0.06 A, kept. Peak 3397 (3.85, 0.29, 23.82 ppm): 20 chemical-shift based assignments, quality = 0.616, support = 0.177, residual support = 0.0286: HA2 GLY 114 - QG1 VAL 122 7.57 +/- 2.03 12.113% * 30.4997% (0.60 0.24 0.02) = 38.210% kept HA LYS+ 117 - QG1 VAL 122 8.06 +/- 2.81 12.381% * 24.7003% (0.92 0.13 0.02) = 31.631% kept HD3 PRO 116 - QG1 VAL 122 6.50 +/- 2.06 16.773% * 11.1953% (0.22 0.24 0.02) = 19.422% kept HB3 SER 27 - QD2 LEU 23 6.47 +/- 1.37 19.243% * 1.5045% (0.35 0.02 0.31) = 2.994% kept HB2 SER 85 - QG1 VAL 122 19.74 +/- 8.86 4.637% * 2.7681% (0.64 0.02 0.02) = 1.328% kept HB3 SER 88 - QG1 VAL 122 21.27 +/- 9.42 3.982% * 2.9393% (0.68 0.02 0.02) = 1.211% kept HA2 GLY 114 - QD2 LEU 23 13.64 +/- 4.41 2.993% * 2.4314% (0.57 0.02 0.02) = 0.753% kept HA LYS+ 117 - QD2 LEU 23 16.53 +/- 4.81 1.705% * 3.7005% (0.86 0.02 0.02) = 0.653% kept HB2 SER 85 - QD2 LEU 23 12.70 +/- 1.18 2.341% * 2.5933% (0.60 0.02 0.02) = 0.628% kept HB3 SER 27 - QG1 VAL 122 17.58 +/- 6.01 3.108% * 1.6060% (0.37 0.02 0.02) = 0.516% kept HA GLU- 45 - QD2 LEU 23 10.49 +/- 0.80 3.627% * 1.3674% (0.32 0.02 0.02) = 0.513% kept HD3 PRO 86 - QG1 VAL 122 20.60 +/- 9.90 5.708% * 0.7494% (0.17 0.02 0.02) = 0.442% kept HA2 GLY 92 - QG1 VAL 122 22.04 +/- 9.62 2.083% * 1.6060% (0.37 0.02 0.02) = 0.346% kept HB3 SER 88 - QD2 LEU 23 16.08 +/- 2.36 1.061% * 2.7536% (0.64 0.02 0.02) = 0.302% kept HA2 GLY 92 - QD2 LEU 23 15.96 +/- 2.42 1.720% * 1.5045% (0.35 0.02 0.02) = 0.268% kept HD3 PRO 116 - QD2 LEU 23 14.17 +/- 4.62 2.632% * 0.8925% (0.21 0.02 0.02) = 0.243% kept HA GLU- 45 - QG1 VAL 122 18.92 +/- 5.88 1.309% * 1.4596% (0.34 0.02 0.02) = 0.198% kept HD3 PRO 86 - QD2 LEU 23 14.22 +/- 1.66 1.747% * 0.7020% (0.16 0.02 0.02) = 0.127% kept HB3 SER 77 - QD2 LEU 23 19.94 +/- 0.73 0.499% * 2.4314% (0.57 0.02 0.02) = 0.126% kept HB3 SER 77 - QG1 VAL 122 27.46 +/- 6.90 0.337% * 2.5953% (0.60 0.02 0.02) = 0.091% Distance limit 4.79 A violated in 0 structures by 0.26 A, kept. Not enough support, support cutoff is 0.27 Peak unassigned. Peak 3398 (4.35, 0.29, 23.82 ppm): 8 chemical-shift based assignments, quality = 0.218, support = 3.22, residual support = 53.2: * HA TRP 51 - QD2 LEU 23 3.46 +/- 0.93 51.527% * 77.0575% (0.21 3.43 56.89) = 93.465% kept HA2 GLY 26 - QD2 LEU 23 5.30 +/- 1.50 25.190% * 5.9163% (0.49 0.11 0.02) = 3.508% kept HA TRP 51 - QG1 VAL 122 15.22 +/- 6.64 8.737% * 13.3498% (0.22 0.56 0.02) = 2.746% kept HA2 GLY 26 - QG1 VAL 122 17.42 +/- 6.19 6.829% * 1.1340% (0.52 0.02 0.02) = 0.182% kept HB THR 61 - QD2 LEU 23 11.67 +/- 1.40 1.545% * 0.8301% (0.38 0.02 0.02) = 0.030% HA LYS+ 60 - QD2 LEU 23 10.45 +/- 1.58 3.151% * 0.3996% (0.18 0.02 0.02) = 0.030% HA LYS+ 60 - QG1 VAL 122 17.38 +/- 7.01 2.228% * 0.4265% (0.20 0.02 0.02) = 0.022% HB THR 61 - QG1 VAL 122 19.34 +/- 6.25 0.793% * 0.8861% (0.41 0.02 0.02) = 0.017% Distance limit 4.19 A violated in 0 structures by 0.06 A, kept. Peak 3399 (7.33, 0.29, 23.82 ppm): 12 chemical-shift based assignments, quality = 0.93, support = 4.18, residual support = 54.2: * HZ2 TRP 51 - QD2 LEU 23 3.48 +/- 0.60 48.922% * 84.8111% (0.93 4.35 56.89) = 95.308% kept HZ2 TRP 51 - QG1 VAL 122 15.04 +/- 6.12 16.144% * 11.9792% (0.99 0.57 0.02) = 4.442% kept HN ARG+ 84 - QG1 VAL 122 21.88 +/- 9.34 11.835% * 0.2529% (0.60 0.02 0.02) = 0.069% HZ PHE 34 - QD2 LEU 23 7.77 +/- 0.84 5.162% * 0.3895% (0.93 0.02 0.02) = 0.046% QE PHE 34 - QD2 LEU 23 7.80 +/- 0.73 4.953% * 0.3895% (0.93 0.02 0.02) = 0.044% HN VAL 47 - QD2 LEU 23 7.96 +/- 0.54 4.212% * 0.2520% (0.60 0.02 0.02) = 0.024% QD PHE 34 - QD2 LEU 23 9.52 +/- 0.68 2.608% * 0.2829% (0.67 0.02 0.02) = 0.017% QE PHE 34 - QG1 VAL 122 16.13 +/- 6.34 1.737% * 0.4170% (0.99 0.02 0.02) = 0.017% HZ PHE 34 - QG1 VAL 122 17.80 +/- 6.73 1.306% * 0.4170% (0.99 0.02 0.02) = 0.013% QD PHE 34 - QG1 VAL 122 16.94 +/- 6.90 1.541% * 0.3028% (0.72 0.02 0.02) = 0.011% HN VAL 47 - QG1 VAL 122 17.81 +/- 6.11 0.900% * 0.2698% (0.64 0.02 0.02) = 0.006% HN ARG+ 84 - QD2 LEU 23 14.77 +/- 1.04 0.680% * 0.2363% (0.56 0.02 0.02) = 0.004% Distance limit 4.22 A violated in 0 structures by 0.01 A, kept. Peak 3400 (7.20, 0.29, 23.82 ppm): 4 chemical-shift based assignments, quality = 0.882, support = 4.9, residual support = 54.9: * HH2 TRP 51 - QD2 LEU 23 3.25 +/- 0.45 61.798% * 57.3483% (0.92 5.17 56.89) = 84.041% kept HN TRP 51 - QD2 LEU 23 5.40 +/- 0.68 16.865% * 31.2624% (0.60 4.32 56.89) = 12.503% kept HH2 TRP 51 - QG1 VAL 122 15.38 +/- 5.81 19.122% * 7.1281% (0.99 0.60 0.02) = 3.232% kept HN TRP 51 - QG1 VAL 122 15.79 +/- 6.66 2.215% * 4.2612% (0.64 0.55 0.02) = 0.224% kept Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 3401 (6.74, 0.29, 23.82 ppm): 4 chemical-shift based assignments, quality = 0.88, support = 4.26, residual support = 55.3: * HZ3 TRP 51 - QD2 LEU 23 2.83 +/- 0.48 86.053% * 79.8839% (0.88 4.35 56.89) = 97.278% kept HZ3 TRP 51 - QG1 VAL 122 15.62 +/- 5.71 9.854% * 19.3564% (0.94 0.99 0.02) = 2.699% kept QE TYR 83 - QG1 VAL 122 19.54 +/- 6.65 2.799% * 0.3928% (0.94 0.02 0.02) = 0.016% QE TYR 83 - QD2 LEU 23 12.22 +/- 0.80 1.293% * 0.3669% (0.88 0.02 0.02) = 0.007% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 3402 (3.72, 3.71, 65.41 ppm): 1 diagonal assignment: * HB3 SER 69 - HB3 SER 69 (0.57) kept Peak 3404 (2.22, 3.71, 65.41 ppm): 14 chemical-shift based assignments, quality = 0.811, support = 0.02, residual support = 0.02: HG3 MET 97 - HB3 SER 69 7.91 +/- 2.23 45.256% * 7.8137% (0.79 0.02 0.02) = 45.515% kept HG3 GLN 102 - HB3 SER 69 18.17 +/- 2.90 9.340% * 9.3340% (0.94 0.02 0.02) = 11.222% kept HA1 GLY 58 - HB3 SER 69 19.43 +/- 2.95 6.751% * 7.8137% (0.79 0.02 0.02) = 6.789% kept HB3 GLU- 45 - HB3 SER 69 15.19 +/- 1.62 7.999% * 6.4259% (0.65 0.02 0.02) = 6.616% kept HG3 GLU- 18 - HB3 SER 69 16.42 +/- 2.23 5.351% * 9.0280% (0.91 0.02 0.02) = 6.218% kept HB2 GLU- 50 - HB3 SER 69 17.05 +/- 2.15 5.146% * 8.6355% (0.87 0.02 0.02) = 5.720% kept HG3 GLU- 109 - HB3 SER 69 23.73 +/- 5.13 3.450% * 9.2720% (0.94 0.02 0.02) = 4.117% kept HG2 PRO 112 - HB3 SER 69 21.60 +/- 4.77 3.389% * 9.3529% (0.95 0.02 0.02) = 4.080% kept HB2 PRO 52 - HB3 SER 69 21.60 +/- 1.76 2.799% * 9.2720% (0.94 0.02 0.02) = 3.340% kept HG3 GLN 16 - HB3 SER 69 19.53 +/- 3.02 3.362% * 5.6739% (0.57 0.02 0.02) = 2.455% kept HG3 GLU- 10 - HB3 SER 69 24.01 +/- 3.68 1.946% * 5.2962% (0.54 0.02 0.02) = 1.326% kept HB3 ASN 15 - HB3 SER 69 21.58 +/- 2.39 2.402% * 3.8459% (0.39 0.02 0.02) = 1.189% kept HG3 MET 126 - HB3 SER 69 35.38 +/-10.74 1.293% * 6.7929% (0.69 0.02 0.02) = 1.130% kept HG2 MET 126 - HB3 SER 69 35.05 +/-11.08 1.516% * 1.4434% (0.15 0.02 0.02) = 0.282% kept Distance limit 4.35 A violated in 17 structures by 3.17 A, eliminated. Peak unassigned. Peak 3405 (1.67, 3.71, 65.41 ppm): 10 chemical-shift based assignments, quality = 0.833, support = 0.02, residual support = 0.02: T HB3 LYS+ 81 - HB3 SER 69 11.39 +/- 2.38 11.152% * 35.6005% (0.87 10.00 0.02 0.02) = 37.512% kept T HG3 ARG+ 84 - HB3 SER 69 10.64 +/- 2.26 12.312% * 32.2126% (0.79 10.00 0.02 0.02) = 37.473% kept HB3 MET 97 - HB3 SER 69 7.78 +/- 2.34 30.550% * 3.8566% (0.95 1.00 0.02 0.02) = 11.132% kept HB3 LYS+ 66 - HB3 SER 69 10.12 +/- 1.33 14.852% * 3.7218% (0.91 1.00 0.02 0.02) = 5.223% kept HB ILE 100 - HB3 SER 69 12.65 +/- 2.55 11.437% * 3.7802% (0.93 1.00 0.02 0.02) = 4.085% kept T HG2 PRO 52 - HB3 SER 69 20.22 +/- 1.73 1.498% * 11.9032% (0.29 10.00 0.02 0.02) = 1.685% kept HG13 ILE 19 - HB3 SER 69 11.56 +/- 2.07 9.408% * 1.7290% (0.42 1.00 0.02 0.02) = 1.537% kept HG2 ARG+ 22 - HB3 SER 69 12.76 +/- 1.68 6.290% * 1.1903% (0.29 1.00 0.02 0.02) = 0.707% kept HD3 LYS+ 55 - HB3 SER 69 20.20 +/- 3.35 1.668% * 2.1834% (0.54 1.00 0.02 0.02) = 0.344% kept HB3 MET 126 - HB3 SER 69 34.27 +/-11.26 0.834% * 3.8224% (0.94 1.00 0.02 0.02) = 0.301% kept Distance limit 4.84 A violated in 10 structures by 1.55 A, kept. Not enough support, support cutoff is 0.27 Peak unassigned. Peak 3407 (0.46, 3.71, 65.41 ppm): 2 chemical-shift based assignments, quality = 0.926, support = 3.77, residual support = 61.7: * T QD2 LEU 74 - HB3 SER 69 2.88 +/- 1.13 71.667% * 99.6186% (0.93 10.00 3.77 61.81) = 99.849% kept T QD2 LEU 43 - HB3 SER 69 6.83 +/- 1.79 28.333% * 0.3814% (0.35 10.00 0.02 0.02) = 0.151% kept Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 3408 (-0.04, 3.71, 65.41 ppm): 1 chemical-shift based assignment, quality = 0.82, support = 3.91, residual support = 61.8: * T QD1 LEU 74 - HB3 SER 69 2.45 +/- 0.57 100.000% *100.0000% (0.82 10.00 3.91 61.81) = 100.000% kept Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 3409 (2.22, 3.54, 65.47 ppm): 14 chemical-shift based assignments, quality = 0.672, support = 0.02, residual support = 0.02: HG3 MET 97 - HB2 SER 69 8.41 +/- 2.47 43.190% * 7.8137% (0.65 0.02 0.02) = 43.548% kept HG3 GLN 102 - HB2 SER 69 17.94 +/- 2.56 8.892% * 9.3340% (0.78 0.02 0.02) = 10.710% kept HB3 GLU- 45 - HB2 SER 69 15.58 +/- 1.39 8.347% * 6.4259% (0.54 0.02 0.02) = 6.921% kept HA1 GLY 58 - HB2 SER 69 19.65 +/- 2.66 6.301% * 7.8137% (0.65 0.02 0.02) = 6.354% kept HG3 GLU- 18 - HB2 SER 69 17.22 +/- 2.49 5.355% * 9.0280% (0.76 0.02 0.02) = 6.238% kept HB2 GLU- 50 - HB2 SER 69 17.59 +/- 2.11 5.445% * 8.6355% (0.72 0.02 0.02) = 6.068% kept HG3 GLU- 109 - HB2 SER 69 23.54 +/- 5.13 4.263% * 9.2720% (0.78 0.02 0.02) = 5.101% kept HG2 PRO 112 - HB2 SER 69 21.42 +/- 4.69 3.821% * 9.3529% (0.78 0.02 0.02) = 4.612% kept HB2 PRO 52 - HB2 SER 69 22.08 +/- 1.76 2.959% * 9.2720% (0.78 0.02 0.02) = 3.541% kept HG3 GLN 16 - HB2 SER 69 20.15 +/- 3.27 3.497% * 5.6739% (0.47 0.02 0.02) = 2.560% kept HG3 GLU- 10 - HB2 SER 69 24.65 +/- 3.59 2.120% * 5.2962% (0.44 0.02 0.02) = 1.449% kept HG3 MET 126 - HB2 SER 69 35.43 +/-10.83 1.515% * 6.7929% (0.57 0.02 0.02) = 1.328% kept HB3 ASN 15 - HB2 SER 69 22.34 +/- 2.61 2.485% * 3.8459% (0.32 0.02 0.02) = 1.233% kept HG2 MET 126 - HB2 SER 69 35.11 +/-11.18 1.810% * 1.4434% (0.12 0.02 0.02) = 0.337% kept Distance limit 4.28 A violated in 18 structures by 3.71 A, eliminated. Peak unassigned. Peak 3410 (1.67, 3.54, 65.47 ppm): 9 chemical-shift based assignments, quality = 0.646, support = 0.02, residual support = 0.02: HB3 MET 97 - HB2 SER 69 8.36 +/- 2.51 30.347% * 12.6327% (0.70 0.02 0.02) = 33.772% kept HB3 LYS+ 66 - HB2 SER 69 9.94 +/- 1.11 19.534% * 10.7649% (0.60 0.02 0.02) = 18.524% kept HB ILE 100 - HB2 SER 69 12.48 +/- 2.40 13.742% * 11.2792% (0.63 0.02 0.02) = 13.654% kept HB3 LYS+ 81 - HB2 SER 69 12.10 +/- 2.15 10.426% * 14.0547% (0.78 0.02 0.02) = 12.909% kept HG3 ARG+ 84 - HB2 SER 69 11.43 +/- 2.38 12.073% * 7.9748% (0.44 0.02 0.02) = 8.481% kept HG13 ILE 19 - HB2 SER 69 12.27 +/- 2.07 9.246% * 10.2285% (0.57 0.02 0.02) = 8.331% kept HD3 LYS+ 55 - HB2 SER 69 20.52 +/- 3.47 2.077% * 11.7656% (0.65 0.02 0.02) = 2.152% kept HG2 PRO 52 - HB2 SER 69 20.65 +/- 1.75 1.745% * 7.9748% (0.44 0.02 0.02) = 1.226% kept HB3 MET 126 - HB2 SER 69 34.33 +/-11.39 0.811% * 13.3248% (0.74 0.02 0.02) = 0.952% kept Distance limit 4.41 A violated in 16 structures by 2.46 A, eliminated. Peak unassigned. Peak 3411 (0.45, 3.54, 65.47 ppm): 2 chemical-shift based assignments, quality = 0.626, support = 3.9, residual support = 61.8: * T QD2 LEU 74 - HB2 SER 69 3.40 +/- 0.94 73.935% * 99.7818% (0.63 10.00 3.90 61.81) = 99.923% kept T QD2 LEU 43 - HB2 SER 69 7.42 +/- 1.84 26.065% * 0.2182% (0.14 10.00 0.02 0.02) = 0.077% Distance limit 4.16 A violated in 1 structures by 0.15 A, kept. Peak 3412 (-0.03, 3.54, 65.47 ppm): 1 chemical-shift based assignment, quality = 0.781, support = 4.05, residual support = 61.8: * T QD1 LEU 74 - HB2 SER 69 2.80 +/- 0.54 100.000% *100.0000% (0.78 10.00 4.05 61.81) = 100.000% kept Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 3413 (0.91, 3.43, 65.93 ppm): 13 chemical-shift based assignments, quality = 0.293, support = 5.26, residual support = 41.9: * QG1 VAL 47 - HA ILE 48 3.81 +/- 0.40 59.811% * 89.1916% (0.29 5.33 42.44) = 98.729% kept QD1 LEU 67 - HA ILE 48 8.84 +/- 1.69 10.770% * 4.3103% (0.31 0.24 0.02) = 0.859% kept HG3 LYS+ 117 - HA ILE 48 18.53 +/- 7.21 4.117% * 4.5311% (0.33 0.24 0.02) = 0.345% kept QG2 VAL 40 - HA ILE 48 12.39 +/- 0.71 1.892% * 0.3063% (0.27 0.02 0.02) = 0.011% QD1 LEU 17 - HA ILE 48 9.70 +/- 2.24 5.150% * 0.1114% (0.10 0.02 0.02) = 0.011% QG2 VAL 125 - HA ILE 48 20.65 +/- 7.43 8.207% * 0.0618% (0.05 0.02 0.02) = 0.009% QG2 VAL 80 - HA ILE 48 14.08 +/- 1.07 1.294% * 0.3063% (0.27 0.02 0.02) = 0.007% QG1 VAL 80 - HA ILE 48 12.03 +/- 1.03 2.091% * 0.1648% (0.14 0.02 0.02) = 0.006% HG12 ILE 68 - HA ILE 48 14.10 +/- 1.64 1.490% * 0.2269% (0.20 0.02 0.02) = 0.006% HG3 LYS+ 110 - HA ILE 48 17.97 +/- 4.50 1.215% * 0.2593% (0.23 0.02 0.02) = 0.006% QG2 VAL 87 - HA ILE 48 17.87 +/- 2.19 0.674% * 0.3063% (0.27 0.02 0.02) = 0.004% QG2 VAL 105 - HA ILE 48 15.20 +/- 3.02 1.491% * 0.1237% (0.11 0.02 0.02) = 0.003% QG1 VAL 105 - HA ILE 48 14.89 +/- 3.01 1.798% * 0.0999% (0.09 0.02 0.02) = 0.003% Distance limit 3.98 A violated in 0 structures by 0.07 A, kept. Peak 3414 (0.39, 3.43, 65.93 ppm): 2 chemical-shift based assignments, quality = 0.344, support = 6.08, residual support = 202.8: O T HG12 ILE 48 - HA ILE 48 3.22 +/- 0.49 51.930% * 50.0000% (0.34 10.0 10.00 5.72 202.84) = 51.930% kept * T QD1 ILE 48 - HA ILE 48 3.30 +/- 0.61 48.070% * 50.0000% (0.34 1.0 10.00 6.47 202.84) = 48.070% kept Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 3415 (1.73, 3.43, 65.83 ppm): 6 chemical-shift based assignments, quality = 0.415, support = 6.43, residual support = 202.5: * O T HB ILE 48 - HA ILE 48 2.97 +/- 0.10 72.885% * 99.0308% (0.42 10.0 10.00 6.44 202.84) = 99.820% kept HD3 PRO 59 - HA ILE 48 6.20 +/- 1.70 18.309% * 0.6770% (0.09 1.0 1.00 0.61 0.89) = 0.171% kept HB2 GLN 16 - HA ILE 48 11.74 +/- 3.26 2.195% * 0.1102% (0.46 1.0 1.00 0.02 0.02) = 0.003% HB3 LEU 23 - HA ILE 48 10.46 +/- 1.39 2.063% * 0.0759% (0.32 1.0 1.00 0.02 0.02) = 0.002% HB2 LYS+ 117 - HA ILE 48 18.19 +/- 7.50 1.683% * 0.0702% (0.29 1.0 1.00 0.02 0.02) = 0.002% HB2 LEU 17 - HA ILE 48 10.19 +/- 2.64 2.864% * 0.0359% (0.15 1.0 1.00 0.02 0.02) = 0.001% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 3416 (7.34, 1.13, 24.84 ppm): 6 chemical-shift based assignments, quality = 0.878, support = 3.69, residual support = 33.3: * QE PHE 34 - HG3 LYS+ 32 4.27 +/- 0.88 45.954% * 34.2040% (0.94 3.43 33.33) = 51.651% kept HZ PHE 34 - HG3 LYS+ 32 5.58 +/- 0.85 21.555% * 40.0004% (0.94 4.01 33.33) = 28.332% kept QD PHE 34 - HG3 LYS+ 32 5.47 +/- 0.94 23.958% * 25.3765% (0.62 3.90 33.33) = 19.978% kept HN VAL 47 - HG3 LYS+ 32 9.80 +/- 1.51 4.444% * 0.1139% (0.54 0.02 0.02) = 0.017% HZ2 TRP 51 - HG3 LYS+ 32 13.75 +/- 2.14 2.370% * 0.1993% (0.94 0.02 0.02) = 0.016% HN ARG+ 84 - HG3 LYS+ 32 15.20 +/- 2.31 1.720% * 0.1058% (0.50 0.02 0.02) = 0.006% Distance limit 4.52 A violated in 0 structures by 0.10 A, kept. Peak 3417 (8.23, 1.13, 24.84 ppm): 11 chemical-shift based assignments, quality = 0.787, support = 0.02, residual support = 0.02: HN SER 49 - HG3 LYS+ 32 9.43 +/- 2.02 20.834% * 13.5002% (0.93 0.02 0.02) = 28.410% kept HN GLU- 12 - HG3 LYS+ 32 9.39 +/- 2.58 21.023% * 12.3520% (0.85 0.02 0.02) = 26.229% kept HN GLY 58 - HG3 LYS+ 32 14.27 +/- 3.13 8.576% * 13.7424% (0.95 0.02 0.02) = 11.905% kept HN VAL 94 - HG3 LYS+ 32 11.70 +/- 2.63 11.394% * 7.2463% (0.50 0.02 0.02) = 8.340% kept HN ALA 11 - HG3 LYS+ 32 10.85 +/- 2.56 12.419% * 4.6981% (0.32 0.02 0.02) = 5.893% kept HN LYS+ 81 - HG3 LYS+ 32 16.14 +/- 1.88 3.693% * 13.2918% (0.92 0.02 0.02) = 4.958% kept HN LEU 67 - HG3 LYS+ 32 16.04 +/- 1.81 3.549% * 13.2918% (0.92 0.02 0.02) = 4.764% kept HN ASP- 115 - HG3 LYS+ 32 21.10 +/- 7.83 6.998% * 5.1691% (0.36 0.02 0.02) = 3.654% kept HN GLU- 45 - HG3 LYS+ 32 13.14 +/- 1.40 6.108% * 3.8294% (0.26 0.02 0.02) = 2.363% kept HN THR 106 - HG3 LYS+ 32 21.91 +/- 5.78 3.294% * 6.1748% (0.43 0.02 0.02) = 2.054% kept HN VAL 105 - HG3 LYS+ 32 21.69 +/- 4.27 2.111% * 6.7040% (0.46 0.02 0.02) = 1.430% kept Distance limit 4.17 A violated in 19 structures by 2.67 A, eliminated. Peak unassigned. Peak 3418 (7.97, 1.48, 24.80 ppm): 4 chemical-shift based assignments, quality = 0.15, support = 4.89, residual support = 34.4: * HN LYS+ 72 - HG3 LYS+ 72 3.22 +/- 0.84 96.051% * 99.0929% (0.15 4.89 34.39) = 99.988% kept HN LEU 43 - HG3 LYS+ 60 14.76 +/- 1.32 1.855% * 0.2589% (0.10 0.02 0.02) = 0.005% HN LEU 43 - HG3 LYS+ 72 16.00 +/- 0.96 1.245% * 0.3340% (0.12 0.02 0.02) = 0.004% HN LYS+ 72 - HG3 LYS+ 60 19.87 +/- 2.31 0.849% * 0.3141% (0.12 0.02 0.02) = 0.003% Distance limit 4.12 A violated in 0 structures by 0.03 A, kept. Peak 3419 (8.14, 0.90, 24.44 ppm): 4 chemical-shift based assignments, quality = 0.142, support = 3.98, residual support = 22.8: * HN SER 41 - QG2 VAL 40 4.10 +/- 0.20 56.538% * 52.7984% (0.07 5.58 37.20) = 60.744% kept HN SER 77 - QG2 VAL 40 4.58 +/- 0.40 41.585% * 46.3727% (0.25 1.50 0.61) = 39.241% kept HN GLY 26 - QG2 VAL 40 17.48 +/- 0.95 0.781% * 0.5029% (0.20 0.02 0.02) = 0.008% HN SER 88 - QG2 VAL 40 15.92 +/- 1.52 1.096% * 0.3260% (0.13 0.02 0.02) = 0.007% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 3421 (7.07, 0.90, 24.44 ppm): 2 chemical-shift based assignments, quality = 0.26, support = 0.748, residual support = 2.65: * T QD TYR 83 - QG2 VAL 40 4.21 +/- 0.61 73.174% * 99.3247% (0.26 10.00 0.75 2.66) = 99.751% kept T QE PHE 21 - QG2 VAL 40 6.28 +/- 0.73 26.826% * 0.6753% (0.07 10.00 0.02 0.02) = 0.249% kept Distance limit 4.12 A violated in 0 structures by 0.22 A, kept. Peak 3422 (3.17, 0.82, 25.69 ppm): 3 chemical-shift based assignments, quality = 0.976, support = 1.97, residual support = 5.53: * T HD3 ARG+ 84 - QD2 LEU 17 10.28 +/- 2.22 18.893% * 95.5375% (0.98 10.00 2.12 6.28) = 86.892% kept HB3 PHE 34 - QD2 LEU 17 6.22 +/- 1.07 61.174% * 4.4454% (0.95 1.00 0.96 0.58) = 13.091% kept HB3 HIS+ 98 - QD2 LEU 17 10.22 +/- 1.35 19.933% * 0.0171% (0.18 1.00 0.02 0.02) = 0.016% Distance limit 4.35 A violated in 12 structures by 1.84 A, kept. Peak 3423 (3.98, 0.82, 25.69 ppm): 3 chemical-shift based assignments, quality = 0.478, support = 0.801, residual support = 1.21: HB THR 95 - QD2 LEU 17 6.20 +/- 1.09 62.897% * 48.6638% (0.38 0.90 1.46) = 81.458% kept HA1 GLY 92 - QD2 LEU 17 10.94 +/- 1.52 13.444% * 50.6952% (0.95 0.37 0.13) = 18.139% kept HA THR 38 - QD2 LEU 17 9.20 +/- 1.15 23.658% * 0.6410% (0.22 0.02 0.02) = 0.404% kept Distance limit 4.36 A violated in 12 structures by 1.66 A, kept. Peak 3424 (4.29, 0.82, 25.69 ppm): 13 chemical-shift based assignments, quality = 0.547, support = 2.09, residual support = 23.0: HA ILE 29 - QD2 LEU 17 5.05 +/- 2.06 33.066% * 33.9812% (0.61 2.27 30.68) = 71.361% kept HA VAL 94 - QD2 LEU 17 7.05 +/- 1.08 12.226% * 13.6453% (0.41 1.35 4.00) = 10.595% kept * HA ARG+ 84 - QD2 LEU 17 8.18 +/- 1.70 5.741% * 25.5683% (0.38 2.76 6.28) = 9.322% kept HA SER 85 - QD2 LEU 17 9.40 +/- 1.78 4.061% * 12.9942% (0.38 1.40 1.91) = 3.351% kept HA ALA 93 - QD2 LEU 17 9.84 +/- 1.48 6.375% * 6.2239% (0.41 0.61 0.02) = 2.520% kept HA PRO 52 - QD2 LEU 17 8.46 +/- 2.02 6.448% * 4.9917% (0.38 0.54 0.02) = 2.044% kept HA ASP- 36 - QD2 LEU 17 10.41 +/- 2.37 9.230% * 0.4890% (0.99 0.02 0.02) = 0.287% kept HB3 CYS 121 - QD2 LEU 17 17.22 +/- 7.72 9.168% * 0.4279% (0.87 0.02 0.02) = 0.249% kept HA LEU 90 - QD2 LEU 17 11.22 +/- 2.08 3.460% * 0.3389% (0.69 0.02 0.02) = 0.074% HA CYS 121 - QD2 LEU 17 17.62 +/- 7.35 2.130% * 0.4761% (0.97 0.02 0.02) = 0.064% HA VAL 122 - QD2 LEU 17 17.06 +/- 7.00 3.220% * 0.2992% (0.61 0.02 0.02) = 0.061% HA THR 106 - QD2 LEU 17 15.31 +/- 3.64 1.759% * 0.4667% (0.95 0.02 0.02) = 0.052% HA GLU- 56 - QD2 LEU 17 11.81 +/- 2.63 3.116% * 0.0976% (0.20 0.02 0.02) = 0.019% Distance limit 4.09 A violated in 0 structures by 0.18 A, kept. Peak 3425 (4.54, 0.82, 25.69 ppm): 4 chemical-shift based assignments, quality = 0.725, support = 5.16, residual support = 113.7: * HA LEU 17 - QD2 LEU 17 3.84 +/- 0.50 67.874% * 99.0962% (0.73 5.16 113.82) = 99.890% kept HB THR 46 - QD2 LEU 17 6.41 +/- 1.44 22.222% * 0.2573% (0.49 0.02 0.02) = 0.085% HA LYS+ 55 - QD2 LEU 17 10.53 +/- 2.76 8.714% * 0.1177% (0.22 0.02 0.02) = 0.015% HA ALA 103 - QD2 LEU 17 16.08 +/- 2.39 1.190% * 0.5287% (1.00 0.02 0.02) = 0.009% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 3426 (1.59, 0.82, 25.69 ppm): 9 chemical-shift based assignments, quality = 0.316, support = 4.91, residual support = 108.5: * O T HG LEU 17 - QD2 LEU 17 2.11 +/- 0.02 51.276% * 86.4795% (0.31 10.0 10.00 5.14 113.82) = 94.024% kept HB ILE 19 - QD2 LEU 17 3.08 +/- 1.06 30.904% * 7.2632% (0.34 1.0 1.00 1.52 29.80) = 4.759% kept HD3 LYS+ 32 - QD2 LEU 17 5.55 +/- 1.82 10.182% * 5.4593% (0.84 1.0 1.00 0.47 2.83) = 1.179% kept HB3 LYS+ 32 - QD2 LEU 17 5.98 +/- 1.63 5.669% * 0.2704% (0.97 1.0 1.00 0.02 2.83) = 0.033% HB3 PRO 52 - QD2 LEU 17 9.24 +/- 1.89 0.835% * 0.1925% (0.69 1.0 1.00 0.02 0.02) = 0.003% HG2 LYS+ 110 - QD2 LEU 17 15.38 +/- 4.51 0.331% * 0.1474% (0.53 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 81 - QD2 LEU 17 13.74 +/- 1.86 0.376% * 0.0554% (0.20 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 60 - QD2 LEU 17 13.81 +/- 2.09 0.236% * 0.0699% (0.25 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 78 - QD2 LEU 17 14.49 +/- 1.47 0.191% * 0.0624% (0.22 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 3427 (1.68, 0.82, 25.69 ppm): 9 chemical-shift based assignments, quality = 0.848, support = 0.452, residual support = 21.1: HG13 ILE 19 - QD2 LEU 17 3.84 +/- 0.45 49.923% * 27.0260% (1.00 0.25 29.80) = 67.068% kept HG3 ARG+ 84 - QD2 LEU 17 9.96 +/- 1.82 11.326% * 30.3371% (0.20 1.40 6.28) = 17.080% kept HG2 PRO 52 - QD2 LEU 17 8.06 +/- 1.77 7.896% * 35.0111% (0.95 0.34 0.02) = 13.742% kept HD3 LYS+ 55 - QD2 LEU 17 9.50 +/- 3.09 8.261% * 2.1678% (0.99 0.02 0.02) = 0.890% kept HB3 MET 97 - QD2 LEU 17 6.59 +/- 1.10 12.831% * 1.0646% (0.49 0.02 0.02) = 0.679% kept HB3 LYS+ 81 - QD2 LEU 17 12.51 +/- 2.08 3.689% * 1.5882% (0.73 0.02 0.02) = 0.291% kept HB3 LYS+ 66 - QD2 LEU 17 11.70 +/- 2.32 3.032% * 0.7461% (0.34 0.02 0.02) = 0.112% kept HB ILE 100 - QD2 LEU 17 11.46 +/- 2.11 2.436% * 0.8209% (0.38 0.02 0.02) = 0.099% HB3 MET 126 - QD2 LEU 17 23.23 +/- 7.67 0.607% * 1.2383% (0.57 0.02 0.02) = 0.037% Distance limit 3.38 A violated in 0 structures by 0.33 A, kept. Peak 3428 (1.37, 0.82, 25.69 ppm): 8 chemical-shift based assignments, quality = 0.801, support = 5.56, residual support = 113.5: * O T HB3 LEU 17 - QD2 LEU 17 2.51 +/- 0.38 77.039% * 95.9177% (0.80 10.0 10.00 5.58 113.82) = 99.677% kept HB3 LYS+ 20 - QD2 LEU 17 6.45 +/- 1.11 7.723% * 2.8640% (0.95 1.0 1.00 0.51 1.80) = 0.298% kept T HG13 ILE 68 - QD2 LEU 17 11.15 +/- 1.55 1.151% * 0.7749% (0.65 1.0 10.00 0.02 0.02) = 0.012% QB ALA 11 - QD2 LEU 17 8.67 +/- 2.06 3.159% * 0.1156% (0.97 1.0 1.00 0.02 0.02) = 0.005% HD3 LYS+ 20 - QD2 LEU 17 6.64 +/- 1.71 7.284% * 0.0299% (0.25 1.0 1.00 0.02 1.80) = 0.003% QG2 THR 39 - QD2 LEU 17 9.70 +/- 1.16 2.032% * 0.1001% (0.84 1.0 1.00 0.02 0.02) = 0.003% HG3 LYS+ 81 - QD2 LEU 17 12.98 +/- 1.89 1.137% * 0.0823% (0.69 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 78 - QD2 LEU 17 14.86 +/- 1.53 0.477% * 0.1156% (0.97 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 3429 (0.82, 0.82, 25.69 ppm): 1 diagonal assignment: * QD2 LEU 17 - QD2 LEU 17 (0.99) kept Peak 3430 (3.70, 1.34, 25.00 ppm): 3 chemical-shift based assignments, quality = 0.289, support = 3.76, residual support = 78.6: * O HA LYS+ 81 - HG3 LYS+ 81 3.42 +/- 0.64 95.409% * 99.8152% (0.29 10.0 3.76 78.62) = 99.996% kept HB3 SER 69 - HG3 LYS+ 81 11.61 +/- 1.73 4.073% * 0.0841% (0.24 1.0 0.02 0.02) = 0.004% HB2 TRP 51 - HG3 LYS+ 81 21.10 +/- 1.59 0.518% * 0.1007% (0.29 1.0 0.02 0.02) = 0.001% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 3431 (3.70, 1.29, 24.93 ppm): 6 chemical-shift based assignments, quality = 0.543, support = 4.87, residual support = 78.6: * O T HA LYS+ 81 - HG2 LYS+ 81 3.16 +/- 0.52 82.733% * 98.5368% (0.54 10.0 10.00 4.87 78.62) = 99.963% kept T HA LYS+ 81 - HG2 LYS+ 32 15.28 +/- 2.58 1.300% * 1.0806% (0.60 1.0 10.00 0.02 0.02) = 0.017% HB2 TRP 51 - HG2 LYS+ 32 9.84 +/- 2.11 11.766% * 0.1090% (0.60 1.0 1.00 0.02 0.02) = 0.016% HB3 SER 69 - HG2 LYS+ 81 11.11 +/- 2.16 3.255% * 0.0830% (0.46 1.0 1.00 0.02 0.02) = 0.003% HB3 SER 69 - HG2 LYS+ 32 18.11 +/- 2.24 0.592% * 0.0911% (0.50 1.0 1.00 0.02 0.02) = 0.001% HB2 TRP 51 - HG2 LYS+ 81 20.80 +/- 1.52 0.355% * 0.0994% (0.55 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 3432 (4.99, 1.77, 25.40 ppm): 8 chemical-shift based assignments, quality = 0.584, support = 4.08, residual support = 44.7: * O HA PRO 31 - HG2 PRO 31 3.96 +/- 0.03 92.485% * 99.3267% (0.58 10.0 4.08 44.69) = 99.992% kept HA ILE 68 - HG3 LYS+ 63 14.68 +/- 1.87 2.128% * 0.0962% (0.57 1.0 0.02 0.02) = 0.002% HA SER 69 - HG3 LYS+ 63 17.72 +/- 1.73 1.133% * 0.1247% (0.73 1.0 0.02 0.02) = 0.002% HA MET 97 - HG2 PRO 31 16.80 +/- 1.59 1.341% * 0.0673% (0.40 1.0 0.02 0.02) = 0.001% HA MET 97 - HG3 LYS+ 63 18.18 +/- 2.14 1.107% * 0.0712% (0.42 1.0 0.02 0.02) = 0.001% HA SER 69 - HG2 PRO 31 21.15 +/- 1.64 0.646% * 0.1179% (0.69 1.0 0.02 0.02) = 0.001% HA PRO 31 - HG3 LYS+ 63 22.68 +/- 2.52 0.592% * 0.1051% (0.62 1.0 0.02 0.02) = 0.001% HA ILE 68 - HG2 PRO 31 21.93 +/- 1.34 0.568% * 0.0909% (0.53 1.0 0.02 0.02) = 0.001% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 3433 (4.99, 1.94, 25.37 ppm): 4 chemical-shift based assignments, quality = 0.805, support = 3.2, residual support = 44.7: * O HA PRO 31 - HG3 PRO 31 3.89 +/- 0.03 97.132% * 99.7228% (0.81 10.0 3.20 44.69) = 99.997% kept HA MET 97 - HG3 PRO 31 16.14 +/- 1.72 1.532% * 0.0676% (0.55 1.0 0.02 0.02) = 0.001% HA SER 69 - HG3 PRO 31 20.61 +/- 1.91 0.711% * 0.1183% (0.96 1.0 0.02 0.02) = 0.001% HA ILE 68 - HG3 PRO 31 21.40 +/- 1.53 0.625% * 0.0912% (0.74 1.0 0.02 0.02) = 0.001% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 3434 (1.78, 1.94, 25.25 ppm): 10 chemical-shift based assignments, quality = 0.85, support = 3.97, residual support = 44.7: * O T HG2 PRO 31 - HG3 PRO 31 1.75 +/- 0.00 95.298% * 98.4811% (0.85 10.0 10.00 3.97 44.69) = 99.996% kept HB3 LYS+ 108 - HG3 PRO 31 18.07 +/- 7.80 2.141% * 0.0722% (0.62 1.0 1.00 0.02 0.02) = 0.002% HB3 GLU- 18 - HG3 PRO 31 10.71 +/- 2.06 0.732% * 0.0796% (0.69 1.0 1.00 0.02 0.02) = 0.001% T HG3 LYS+ 63 - HG3 PRO 31 24.16 +/- 3.32 0.050% * 0.9914% (0.86 1.0 10.00 0.02 0.02) = 0.001% HG3 ARG+ 53 - HG3 PRO 31 14.72 +/- 3.31 0.310% * 0.0974% (0.84 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 109 - HG3 PRO 31 19.40 +/- 7.05 0.909% * 0.0174% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB2 ARG+ 84 - HG3 PRO 31 15.85 +/- 3.36 0.182% * 0.0862% (0.74 1.0 1.00 0.02 0.02) = 0.000% HG2 ARG+ 84 - HG3 PRO 31 17.65 +/- 3.10 0.121% * 0.0830% (0.72 1.0 1.00 0.02 0.02) = 0.000% HD3 PRO 59 - HG3 PRO 31 17.84 +/- 3.08 0.209% * 0.0197% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 63 - HG3 PRO 31 23.76 +/- 2.97 0.048% * 0.0722% (0.62 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 3435 (2.11, 1.62, 25.80 ppm): 13 chemical-shift based assignments, quality = 0.686, support = 5.26, residual support = 200.3: * O T HB3 LEU 43 - HG LEU 43 2.52 +/- 0.26 89.662% * 96.7813% (0.69 10.0 10.00 5.26 200.30) = 99.983% kept T HB VAL 87 - HG LEU 43 16.42 +/- 1.78 0.431% * 1.0208% (0.72 1.0 10.00 0.02 0.02) = 0.005% HB3 GLU- 75 - HG LEU 43 10.24 +/- 1.43 2.652% * 0.0963% (0.68 1.0 1.00 0.02 0.02) = 0.003% T HB VAL 105 - HG LEU 43 21.96 +/- 3.02 0.205% * 0.8875% (0.63 1.0 10.00 0.02 0.02) = 0.002% HB VAL 65 - HG LEU 43 10.33 +/- 1.82 2.520% * 0.0579% (0.41 1.0 1.00 0.02 0.02) = 0.002% HG2 GLU- 45 - HG LEU 43 9.46 +/- 0.85 1.882% * 0.0703% (0.50 1.0 1.00 0.02 0.02) = 0.002% T HB2 MET 118 - HG LEU 43 24.96 +/- 6.76 0.236% * 0.3840% (0.27 1.0 10.00 0.02 0.02) = 0.001% T HB2 LYS+ 110 - HG LEU 43 21.07 +/- 5.32 0.271% * 0.2025% (0.14 1.0 10.00 0.02 0.02) = 0.001% HB2 GLU- 56 - HG LEU 43 17.81 +/- 3.20 0.470% * 0.1014% (0.72 1.0 1.00 0.02 0.02) = 0.001% T HB VAL 125 - HG LEU 43 28.92 +/- 9.96 0.151% * 0.2551% (0.18 1.0 10.00 0.02 0.02) = 0.000% HB2 ASP- 28 - HG LEU 43 13.30 +/- 1.26 0.861% * 0.0384% (0.27 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HG LEU 43 19.12 +/- 5.13 0.335% * 0.0888% (0.63 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 110 - HG LEU 43 21.75 +/- 6.00 0.324% * 0.0158% (0.11 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 3436 (3.43, 1.62, 25.80 ppm): 5 chemical-shift based assignments, quality = 0.321, support = 4.58, residual support = 27.7: * HA VAL 40 - HG LEU 43 3.61 +/- 0.71 63.174% * 66.8411% (0.33 5.03 31.75) = 83.142% kept HA VAL 80 - HG LEU 43 5.10 +/- 0.87 28.636% * 29.4629% (0.30 2.42 8.10) = 16.612% kept HA VAL 62 - HG LEU 43 11.54 +/- 1.98 3.483% * 3.0041% (0.65 0.11 0.02) = 0.206% kept HA ILE 48 - HG LEU 43 11.13 +/- 0.76 3.156% * 0.5881% (0.72 0.02 0.02) = 0.037% HD3 PRO 31 - HG LEU 43 14.90 +/- 1.51 1.550% * 0.1039% (0.13 0.02 0.02) = 0.003% Distance limit 4.10 A violated in 0 structures by 0.06 A, kept. Peak 3437 (4.98, 0.45, 25.58 ppm): 10 chemical-shift based assignments, quality = 0.673, support = 4.64, residual support = 51.6: HA SER 69 - QD2 LEU 74 3.65 +/- 1.16 35.109% * 68.0051% (0.71 5.15 61.81) = 83.100% kept * HA ILE 68 - QD2 LEU 74 4.56 +/- 0.94 18.233% * 15.9932% (0.29 2.97 1.76) = 10.149% kept HA MET 97 - QD2 LEU 74 5.80 +/- 1.97 12.933% * 14.4024% (0.81 0.96 0.43) = 6.483% kept HA ILE 68 - QD2 LEU 43 8.00 +/- 1.38 4.690% * 1.1098% (0.10 0.59 0.02) = 0.181% kept HA MET 97 - QD2 LEU 43 6.28 +/- 1.50 10.099% * 0.1040% (0.28 0.02 0.02) = 0.037% HA SER 69 - QD2 LEU 43 7.14 +/- 1.58 10.292% * 0.0918% (0.25 0.02 0.02) = 0.033% HA HIS+ 98 - QD2 LEU 74 7.65 +/- 1.30 3.175% * 0.0879% (0.24 0.02 0.02) = 0.010% HA HIS+ 98 - QD2 LEU 43 8.29 +/- 1.57 3.729% * 0.0306% (0.08 0.02 0.02) = 0.004% HA PRO 31 - QD2 LEU 74 14.54 +/- 1.36 0.505% * 0.1300% (0.35 0.02 0.02) = 0.002% HA PRO 31 - QD2 LEU 43 10.92 +/- 1.02 1.236% * 0.0452% (0.12 0.02 0.02) = 0.002% Distance limit 4.00 A violated in 0 structures by 0.03 A, kept. Peak 3439 (3.94, 0.45, 25.58 ppm): 6 chemical-shift based assignments, quality = 0.843, support = 5.77, residual support = 187.4: * T HA LEU 74 - QD2 LEU 74 2.68 +/- 0.62 72.705% * 99.4551% (0.84 10.00 5.77 187.54) = 99.911% kept T HA LEU 74 - QD2 LEU 43 6.26 +/- 1.24 17.548% * 0.3458% (0.29 10.00 0.02 0.02) = 0.084% HB THR 96 - QD2 LEU 74 8.79 +/- 2.20 4.738% * 0.0528% (0.45 1.00 0.02 0.02) = 0.003% HB THR 96 - QD2 LEU 43 8.52 +/- 1.70 4.048% * 0.0184% (0.16 1.00 0.02 0.02) = 0.001% HA1 GLY 114 - QD2 LEU 74 20.24 +/- 4.90 0.340% * 0.0949% (0.81 1.00 0.02 0.02) = 0.000% HA1 GLY 114 - QD2 LEU 43 18.78 +/- 5.40 0.622% * 0.0330% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 3440 (2.28, 0.45, 25.58 ppm): 20 chemical-shift based assignments, quality = 0.547, support = 2.8, residual support = 29.8: HG3 GLU- 75 - QD2 LEU 74 6.61 +/- 1.37 11.975% * 60.4644% (0.68 3.42 40.06) = 60.976% kept HB VAL 80 - QD2 LEU 43 3.63 +/- 0.87 39.207% * 5.2266% (0.21 0.94 8.10) = 17.257% kept HB2 LYS+ 44 - QD2 LEU 43 6.93 +/- 0.40 6.804% * 26.1328% (0.28 3.59 26.37) = 14.973% kept HB2 LYS+ 44 - QD2 LEU 74 7.36 +/- 2.05 14.131% * 5.3166% (0.81 0.25 0.02) = 6.327% kept HB VAL 80 - QD2 LEU 74 7.24 +/- 1.96 8.693% * 0.3211% (0.62 0.02 0.02) = 0.235% kept HG3 GLU- 75 - QD2 LEU 43 9.41 +/- 1.53 6.410% * 0.1231% (0.24 0.02 0.02) = 0.066% HB3 LYS+ 117 - QD2 LEU 74 20.93 +/- 6.30 0.800% * 0.3541% (0.68 0.02 0.02) = 0.024% HG2 GLU- 64 - QD2 LEU 74 12.72 +/- 2.42 1.878% * 0.1365% (0.26 0.02 0.02) = 0.022% HG2 PRO 112 - QD2 LEU 74 17.17 +/- 3.93 0.569% * 0.4231% (0.81 0.02 0.02) = 0.020% HB3 PRO 112 - QD2 LEU 74 17.61 +/- 4.19 0.570% * 0.4102% (0.79 0.02 0.02) = 0.020% HB3 PRO 116 - QD2 LEU 74 20.22 +/- 6.13 1.200% * 0.1659% (0.32 0.02 0.02) = 0.017% HB3 LYS+ 117 - QD2 LEU 43 19.01 +/- 6.44 1.199% * 0.1231% (0.24 0.02 0.02) = 0.012% HG2 PRO 112 - QD2 LEU 43 16.08 +/- 4.66 0.857% * 0.1471% (0.28 0.02 0.02) = 0.011% HB3 PRO 112 - QD2 LEU 43 16.55 +/- 4.90 0.780% * 0.1426% (0.27 0.02 0.02) = 0.009% HG3 GLU- 107 - QD2 LEU 74 18.01 +/- 3.68 0.645% * 0.1365% (0.26 0.02 0.02) = 0.007% HG3 GLU- 54 - QD2 LEU 74 18.17 +/- 2.49 0.493% * 0.1659% (0.32 0.02 0.02) = 0.007% HB3 PRO 116 - QD2 LEU 43 18.56 +/- 6.37 1.352% * 0.0577% (0.11 0.02 0.02) = 0.007% HG2 GLU- 64 - QD2 LEU 43 13.21 +/- 1.64 1.253% * 0.0474% (0.09 0.02 0.02) = 0.005% HG3 GLU- 54 - QD2 LEU 43 16.50 +/- 1.93 0.646% * 0.0577% (0.11 0.02 0.02) = 0.003% HG3 GLU- 107 - QD2 LEU 43 18.11 +/- 3.44 0.538% * 0.0474% (0.09 0.02 0.02) = 0.002% Distance limit 4.29 A violated in 0 structures by 0.01 A, kept. Peak 3441 (7.97, 3.44, 66.51 ppm): 4 chemical-shift based assignments, quality = 0.193, support = 5.77, residual support = 31.4: * HN LEU 43 - HA VAL 40 3.36 +/- 0.22 92.297% * 80.2354% (0.19 5.82 31.75) = 98.949% kept HN LEU 43 - HA VAL 62 10.19 +/- 1.83 4.180% * 18.3794% (0.50 0.50 0.02) = 1.027% kept HN LYS+ 72 - HA VAL 40 11.40 +/- 0.83 2.684% * 0.3805% (0.26 0.02 0.02) = 0.014% HN LYS+ 72 - HA VAL 62 17.13 +/- 2.31 0.839% * 1.0047% (0.69 0.02 0.02) = 0.011% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 3442 (7.88, 3.44, 66.51 ppm): 8 chemical-shift based assignments, quality = 0.343, support = 3.35, residual support = 3.31: * HN LYS+ 44 - HA VAL 40 4.27 +/- 0.48 69.142% * 89.4326% (0.34 3.38 3.35) = 98.871% kept HN THR 38 - HA VAL 40 8.77 +/- 0.29 8.601% * 4.9046% (0.20 0.31 0.16) = 0.674% kept HN LYS+ 44 - HA VAL 62 7.68 +/- 1.90 18.141% * 1.3958% (0.90 0.02 1.13) = 0.405% kept HN THR 38 - HA VAL 62 16.67 +/- 1.88 1.403% * 0.8354% (0.54 0.02 0.02) = 0.019% HN LEU 90 - HA VAL 62 24.94 +/- 2.44 0.435% * 1.4755% (0.96 0.02 0.02) = 0.010% HN LEU 90 - HA VAL 40 18.95 +/- 2.72 1.089% * 0.5588% (0.36 0.02 0.02) = 0.010% HD22 ASN 89 - HA VAL 62 25.87 +/- 2.14 0.351% * 1.0136% (0.66 0.02 0.02) = 0.006% HD22 ASN 89 - HA VAL 40 19.79 +/- 2.82 0.838% * 0.3838% (0.25 0.02 0.02) = 0.005% Distance limit 4.38 A violated in 0 structures by 0.08 A, kept. Peak 3443 (7.06, 3.45, 67.59 ppm): 2 chemical-shift based assignments, quality = 0.855, support = 2.32, residual support = 6.82: * T QD TYR 83 - HA VAL 80 2.14 +/- 0.50 96.168% * 99.9644% (0.85 10.00 2.32 6.82) = 99.999% kept QE PHE 21 - HA VAL 80 7.29 +/- 0.60 3.832% * 0.0356% (0.30 1.00 0.02 0.02) = 0.001% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 3444 (7.66, 3.45, 67.59 ppm): 2 chemical-shift based assignments, quality = 0.983, support = 0.75, residual support = 6.82: * HN TYR 83 - HA VAL 80 3.56 +/- 0.39 98.456% * 99.3380% (0.98 0.75 6.82) = 99.990% kept HD21 ASN 89 - HA VAL 80 16.14 +/- 3.38 1.544% * 0.6620% (0.25 0.02 0.02) = 0.010% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 3445 (8.58, 3.45, 67.59 ppm): 4 chemical-shift based assignments, quality = 0.932, support = 4.38, residual support = 34.3: * O HN VAL 80 - HA VAL 80 2.75 +/- 0.03 88.597% * 99.7614% (0.93 10.0 4.39 34.30) = 99.990% kept HN THR 39 - HA VAL 80 6.75 +/- 0.51 6.360% * 0.0974% (0.91 1.0 0.02 0.68) = 0.007% HN LYS+ 20 - HA VAL 80 7.93 +/- 0.74 4.001% * 0.0360% (0.34 1.0 0.02 0.02) = 0.002% HN VAL 73 - HA VAL 80 12.90 +/- 1.26 1.042% * 0.1052% (0.98 1.0 0.02 0.02) = 0.001% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 3446 (6.88, 3.08, 67.44 ppm): 4 chemical-shift based assignments, quality = 0.684, support = 1.78, residual support = 31.2: * QD PHE 21 - HA VAL 47 4.04 +/- 0.60 56.894% * 67.5313% (0.81 1.69 31.25) = 75.052% kept HZ PHE 21 - HA VAL 47 4.66 +/- 0.58 40.961% * 31.1496% (0.31 2.05 31.25) = 24.924% kept HD22 ASN 15 - HA VAL 47 14.45 +/- 1.89 1.471% * 0.4345% (0.44 0.02 0.02) = 0.012% HD21 ASN 119 - HA VAL 47 22.61 +/- 7.64 0.674% * 0.8847% (0.89 0.02 0.02) = 0.012% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 3447 (8.36, 3.08, 67.44 ppm): 5 chemical-shift based assignments, quality = 0.183, support = 1.21, residual support = 1.78: HN GLU- 50 - HA VAL 47 4.15 +/- 0.78 90.422% * 78.1010% (0.18 1.22 1.79) = 99.263% kept HN LYS+ 108 - HA VAL 47 17.16 +/- 3.71 2.595% * 6.2503% (0.87 0.02 0.02) = 0.228% kept HN GLY 71 - HA VAL 47 16.20 +/- 1.10 2.243% * 6.2503% (0.87 0.02 0.02) = 0.197% kept HN GLU- 109 - HA VAL 47 17.50 +/- 3.66 2.547% * 4.4488% (0.62 0.02 0.02) = 0.159% kept HN ALA 103 - HA VAL 47 16.91 +/- 1.75 2.193% * 4.9496% (0.69 0.02 0.02) = 0.153% kept Distance limit 4.73 A violated in 0 structures by 0.12 A, kept. Not enough quality. Peak unassigned. Peak 3448 (4.56, 1.65, 26.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3449 (7.60, 1.37, 26.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3450 (7.61, 1.65, 26.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3451 (9.26, 0.91, 26.07 ppm): 1 chemical-shift based assignment, quality = 0.764, support = 2.54, residual support = 9.7: * HN ILE 100 - QD1 LEU 67 5.47 +/- 1.83 100.000% *100.0000% (0.76 2.54 9.70) = 100.000% kept Distance limit 4.12 A violated in 9 structures by 1.63 A, kept. Peak 3452 (4.77, 1.41, 25.08 ppm): 1 chemical-shift based assignment, quality = 0.489, support = 0.02, residual support = 0.02: HA ASN 15 - HG3 LYS+ 113 21.43 +/- 7.87 100.000% *100.0000% (0.49 0.02 0.02) = 100.000% kept Distance limit 4.21 A violated in 20 structures by 17.22 A, eliminated. Peak unassigned. Peak 3453 (8.23, 1.27, 24.84 ppm): 22 chemical-shift based assignments, quality = 0.786, support = 6.01, residual support = 78.3: * HN LYS+ 81 - HG2 LYS+ 81 3.16 +/- 0.78 62.409% * 93.7729% (0.79 6.04 78.62) = 99.606% kept HN VAL 94 - HG2 LYS+ 81 12.48 +/- 3.82 10.169% * 1.6082% (0.43 0.19 0.02) = 0.278% kept HN GLU- 12 - HG2 LYS+ 32 9.23 +/- 2.38 6.070% * 0.3412% (0.87 0.02 0.02) = 0.035% HN SER 49 - HG2 LYS+ 32 10.01 +/- 1.73 3.392% * 0.3729% (0.95 0.02 0.02) = 0.022% HN ALA 11 - HG2 LYS+ 32 10.61 +/- 2.63 6.129% * 0.1298% (0.33 0.02 0.02) = 0.014% HN VAL 94 - HG2 LYS+ 32 10.88 +/- 2.60 3.144% * 0.2001% (0.51 0.02 0.02) = 0.011% HN GLY 58 - HG2 LYS+ 32 14.94 +/- 2.66 1.110% * 0.3796% (0.96 0.02 0.02) = 0.007% HN LYS+ 81 - HG2 LYS+ 32 15.47 +/- 2.35 0.916% * 0.3671% (0.93 0.02 0.02) = 0.006% HN LEU 67 - HG2 LYS+ 32 16.01 +/- 1.60 0.642% * 0.3671% (0.93 0.02 0.02) = 0.004% HN LEU 67 - HG2 LYS+ 81 15.58 +/- 1.28 0.713% * 0.3106% (0.79 0.02 0.02) = 0.004% HN GLU- 45 - HG2 LYS+ 32 13.28 +/- 1.37 1.266% * 0.1058% (0.27 0.02 0.02) = 0.002% HN ASP- 115 - HG2 LYS+ 32 21.24 +/- 7.92 0.835% * 0.1428% (0.36 0.02 0.02) = 0.002% HN SER 49 - HG2 LYS+ 81 19.87 +/- 1.29 0.318% * 0.3155% (0.80 0.02 0.02) = 0.002% HN GLU- 12 - HG2 LYS+ 81 22.71 +/- 2.29 0.260% * 0.2887% (0.73 0.02 0.02) = 0.001% HN THR 106 - HG2 LYS+ 32 22.19 +/- 5.81 0.405% * 0.1705% (0.43 0.02 0.02) = 0.001% HN VAL 105 - HG2 LYS+ 32 22.01 +/- 4.22 0.361% * 0.1852% (0.47 0.02 0.02) = 0.001% HN ASP- 115 - HG2 LYS+ 81 29.27 +/- 9.19 0.491% * 0.1208% (0.31 0.02 0.02) = 0.001% HN GLY 58 - HG2 LYS+ 81 25.50 +/- 2.07 0.165% * 0.3212% (0.81 0.02 0.02) = 0.001% HN GLU- 45 - HG2 LYS+ 81 16.14 +/- 1.29 0.551% * 0.0895% (0.23 0.02 0.02) = 0.001% HN ALA 11 - HG2 LYS+ 81 22.46 +/- 2.90 0.309% * 0.1098% (0.28 0.02 0.02) = 0.001% HN THR 106 - HG2 LYS+ 81 28.78 +/- 5.47 0.202% * 0.1443% (0.37 0.02 0.02) = 0.000% HN VAL 105 - HG2 LYS+ 81 28.72 +/- 3.64 0.145% * 0.1567% (0.40 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.02 A, kept. Peak 3454 (7.34, 1.27, 24.84 ppm): 12 chemical-shift based assignments, quality = 0.88, support = 3.82, residual support = 33.1: * QE PHE 34 - HG2 LYS+ 32 4.01 +/- 1.38 37.652% * 33.8718% (0.96 3.73 33.33) = 54.448% kept HZ PHE 34 - HG2 LYS+ 32 5.49 +/- 1.19 14.040% * 39.7808% (0.96 4.38 33.33) = 23.845% kept QD PHE 34 - HG2 LYS+ 32 4.97 +/- 1.26 20.506% * 22.2575% (0.62 3.76 33.33) = 19.486% kept HN ARG+ 84 - HG2 LYS+ 81 6.34 +/- 0.76 16.559% * 3.0591% (0.43 0.75 24.71) = 2.163% kept HN VAL 47 - HG2 LYS+ 32 10.00 +/- 1.46 2.607% * 0.1037% (0.55 0.02 0.02) = 0.012% QE PHE 34 - HG2 LYS+ 81 12.45 +/- 1.21 1.621% * 0.1537% (0.81 0.02 0.02) = 0.011% QD PHE 34 - HG2 LYS+ 81 10.91 +/- 1.41 2.437% * 0.1003% (0.53 0.02 0.02) = 0.010% HZ2 TRP 51 - HG2 LYS+ 32 14.21 +/- 1.70 1.292% * 0.1816% (0.96 0.02 0.02) = 0.010% HZ PHE 34 - HG2 LYS+ 81 15.12 +/- 1.36 0.896% * 0.1537% (0.81 0.02 0.02) = 0.006% HN ARG+ 84 - HG2 LYS+ 32 14.41 +/- 2.60 1.390% * 0.0964% (0.51 0.02 0.02) = 0.006% HN VAL 47 - HG2 LYS+ 81 16.23 +/- 1.23 0.749% * 0.0878% (0.46 0.02 0.02) = 0.003% HZ2 TRP 51 - HG2 LYS+ 81 23.24 +/- 1.58 0.253% * 0.1537% (0.81 0.02 0.02) = 0.002% Distance limit 4.44 A violated in 0 structures by 0.11 A, kept. Peak 3455 (4.48, 1.27, 24.84 ppm): 18 chemical-shift based assignments, quality = 0.95, support = 4.05, residual support = 44.2: * O HA LYS+ 32 - HG2 LYS+ 32 3.28 +/- 0.53 47.302% * 96.4473% (0.96 10.0 4.10 44.93) = 97.959% kept HB THR 79 - HG2 LYS+ 81 3.98 +/- 1.13 35.442% * 2.6624% (0.31 1.0 1.73 7.20) = 2.026% kept HA CYS 123 - HG2 LYS+ 81 31.86 +/-13.30 3.631% * 0.0594% (0.59 1.0 0.02 0.02) = 0.005% HA GLU- 50 - HG2 LYS+ 32 6.97 +/- 2.07 7.976% * 0.0241% (0.24 1.0 0.02 0.02) = 0.004% HA SER 77 - HG2 LYS+ 81 11.20 +/- 1.41 1.289% * 0.0594% (0.59 1.0 0.02 0.02) = 0.002% HA LYS+ 32 - HG2 LYS+ 81 17.50 +/- 2.24 0.422% * 0.0816% (0.81 1.0 0.02 0.02) = 0.001% HA ILE 100 - HG2 LYS+ 32 17.74 +/- 1.76 0.367% * 0.0739% (0.74 1.0 0.02 0.02) = 0.001% HA MET 126 - HG2 LYS+ 81 35.39 +/-14.33 0.351% * 0.0755% (0.75 1.0 0.02 0.02) = 0.001% HA CYS 123 - HG2 LYS+ 32 24.89 +/- 9.27 0.317% * 0.0702% (0.70 1.0 0.02 0.02) = 0.000% HA LYS+ 55 - HG2 LYS+ 32 14.05 +/- 3.63 1.256% * 0.0169% (0.17 1.0 0.02 0.02) = 0.000% HA GLN 102 - HG2 LYS+ 32 20.62 +/- 2.52 0.268% * 0.0739% (0.74 1.0 0.02 0.02) = 0.000% HB THR 79 - HG2 LYS+ 32 17.13 +/- 2.08 0.453% * 0.0363% (0.36 1.0 0.02 0.02) = 0.000% HA SER 77 - HG2 LYS+ 32 22.49 +/- 1.58 0.180% * 0.0702% (0.70 1.0 0.02 0.02) = 0.000% HA ILE 100 - HG2 LYS+ 81 20.88 +/- 1.35 0.199% * 0.0625% (0.62 1.0 0.02 0.02) = 0.000% HA MET 126 - HG2 LYS+ 32 29.05 +/- 9.57 0.131% * 0.0892% (0.89 1.0 0.02 0.02) = 0.000% HA GLN 102 - HG2 LYS+ 81 25.99 +/- 1.68 0.110% * 0.0625% (0.62 1.0 0.02 0.02) = 0.000% HA GLU- 50 - HG2 LYS+ 81 20.89 +/- 1.39 0.192% * 0.0204% (0.20 1.0 0.02 0.02) = 0.000% HA LYS+ 55 - HG2 LYS+ 81 26.47 +/- 2.73 0.112% * 0.0143% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.01 A, kept. Peak 3456 (3.49, 1.13, 24.84 ppm): 2 chemical-shift based assignments, quality = 0.95, support = 1.14, residual support = 8.87: HA1 GLY 30 - HG3 LYS+ 32 4.35 +/- 0.64 99.040% * 99.6526% (0.95 1.14 8.87) = 99.997% kept HA1 GLY 71 - HG3 LYS+ 32 22.05 +/- 2.01 0.960% * 0.3474% (0.19 0.02 0.02) = 0.003% Distance limit 4.74 A violated in 0 structures by 0.10 A, kept. Peak 3457 (3.49, 1.27, 24.84 ppm): 4 chemical-shift based assignments, quality = 0.963, support = 1.14, residual support = 8.86: HA1 GLY 30 - HG2 LYS+ 32 4.75 +/- 0.46 94.506% * 97.9141% (0.96 1.14 8.87) = 99.959% kept HA1 GLY 30 - HG2 LYS+ 81 19.74 +/- 2.41 1.834% * 1.4559% (0.81 0.02 0.02) = 0.029% HA1 GLY 71 - HG2 LYS+ 81 17.24 +/- 2.49 2.500% * 0.2888% (0.16 0.02 0.02) = 0.008% HA1 GLY 71 - HG2 LYS+ 32 21.77 +/- 2.16 1.160% * 0.3413% (0.19 0.02 0.02) = 0.004% Distance limit 4.50 A violated in 0 structures by 0.33 A, kept. Peak 3458 (3.18, 0.93, 24.69 ppm): 4 chemical-shift based assignments, quality = 0.217, support = 1.5, residual support = 3.22: * T HD3 ARG+ 84 - QD1 LEU 17 9.34 +/- 1.97 16.259% * 63.5192% (0.21 10.00 2.55 6.28) = 48.623% kept T HB3 PHE 34 - QD1 LEU 17 5.75 +/- 1.36 47.994% * 12.7190% (0.18 10.00 0.48 0.58) = 28.739% kept T HD3 ARG+ 84 - QG2 VAL 40 8.63 +/- 1.08 20.382% * 23.0767% (0.27 10.00 0.56 0.02) = 22.143% kept T HB3 PHE 34 - QG2 VAL 40 9.04 +/- 0.77 15.365% * 0.6851% (0.23 10.00 0.02 0.02) = 0.496% kept Distance limit 4.30 A violated in 7 structures by 1.06 A, kept. Peak 3459 (8.99, 0.93, 24.65 ppm): 4 chemical-shift based assignments, quality = 0.0819, support = 5.66, residual support = 29.8: HN ILE 19 - QD1 LEU 17 2.35 +/- 0.96 86.285% * 98.8310% (0.08 5.66 29.80) = 99.947% kept HN ILE 19 - QG2 VAL 40 10.33 +/- 0.79 3.189% * 0.7405% (0.17 0.02 0.02) = 0.028% HN MET 97 - QG2 VAL 40 8.58 +/- 0.97 4.484% * 0.2912% (0.07 0.02 0.02) = 0.015% HN MET 97 - QD1 LEU 17 6.61 +/- 1.33 6.042% * 0.1374% (0.03 0.02 0.02) = 0.010% Reference assignment not found: HN LEU 17 - QD1 LEU 17 Distance limit 4.14 A violated in 0 structures by 0.06 A, kept. Peak 3460 (8.61, 1.03, 24.99 ppm): 4 chemical-shift based assignments, quality = 0.711, support = 3.95, residual support = 36.5: * HN LYS+ 20 - HG3 LYS+ 20 4.08 +/- 0.48 74.579% * 94.9180% (0.71 4.01 37.08) = 98.512% kept HN SER 85 - HG3 LYS+ 20 7.54 +/- 2.06 21.897% * 4.8672% (0.44 0.33 0.02) = 1.483% kept HN VAL 80 - HG3 LYS+ 20 13.93 +/- 0.91 2.010% * 0.1006% (0.15 0.02 0.02) = 0.003% HN THR 39 - HG3 LYS+ 20 15.28 +/- 1.02 1.514% * 0.1142% (0.17 0.02 0.02) = 0.002% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 3461 (7.83, 1.28, 25.06 ppm): 6 chemical-shift based assignments, quality = 0.249, support = 0.02, residual support = 0.02: HN LYS+ 55 - HG2 LYS+ 32 13.33 +/- 2.89 29.513% * 19.0744% (0.22 0.02 0.02) = 40.805% kept HN LYS+ 63 - HG2 LYS+ 32 18.40 +/- 1.92 9.267% * 39.1872% (0.46 0.02 0.02) = 26.323% kept HN ALA 93 - HG2 LYS+ 32 11.85 +/- 3.28 33.463% * 7.7551% (0.09 0.02 0.02) = 18.810% kept HN LYS+ 63 - HG2 LYS+ 81 23.17 +/- 1.77 4.148% * 20.1723% (0.24 0.02 0.02) = 6.066% kept HN ALA 93 - HG2 LYS+ 81 14.01 +/- 3.43 20.851% * 3.9921% (0.05 0.02 0.02) = 6.034% kept HN LYS+ 55 - HG2 LYS+ 81 26.48 +/- 2.07 2.757% * 9.8189% (0.12 0.02 0.02) = 1.962% kept Distance limit 4.33 A violated in 19 structures by 4.86 A, eliminated. Peak unassigned. Peak 3462 (4.78, 1.28, 25.06 ppm): 4 chemical-shift based assignments, quality = 0.424, support = 0.02, residual support = 0.02: HA ASN 15 - HG2 LYS+ 32 7.03 +/- 2.83 69.576% * 50.4465% (0.46 0.02 0.02) = 87.506% kept HA LEU 23 - HG2 LYS+ 32 14.10 +/- 1.36 20.225% * 15.5702% (0.14 0.02 0.02) = 7.851% kept HA ASN 15 - HG2 LYS+ 81 20.65 +/- 1.87 5.820% * 25.9683% (0.24 0.02 0.02) = 3.768% kept HA LEU 23 - HG2 LYS+ 81 22.37 +/- 0.99 4.379% * 8.0150% (0.07 0.02 0.02) = 0.875% kept Distance limit 4.68 A violated in 8 structures by 2.30 A, kept. Not enough support, support cutoff is 0.27 Peak unassigned. Peak 3463 (4.51, 1.40, 25.25 ppm): 6 chemical-shift based assignments, quality = 0.0876, support = 0.02, residual support = 0.02: HA LYS+ 55 - HG3 LYS+ 113 14.57 +/- 7.55 27.445% * 25.0370% (0.11 0.02 0.02) = 39.745% kept HB THR 46 - HG3 LYS+ 113 20.34 +/- 7.05 15.030% * 25.9433% (0.11 0.02 0.02) = 22.555% kept HA ALA 103 - HG3 LYS+ 113 15.12 +/- 6.75 24.823% * 9.9335% (0.04 0.02 0.02) = 14.263% kept HA CYS 123 - HG3 LYS+ 113 15.41 +/- 3.12 20.683% * 9.9335% (0.04 0.02 0.02) = 11.884% kept HB THR 79 - HG3 LYS+ 113 28.08 +/- 7.72 8.654% * 19.2192% (0.08 0.02 0.02) = 9.621% kept HA SER 77 - HG3 LYS+ 113 30.00 +/- 6.89 3.364% * 9.9335% (0.04 0.02 0.02) = 1.933% kept Distance limit 3.98 A violated in 18 structures by 5.61 A, eliminated. Peak unassigned. Peak 3464 (4.10, 1.40, 25.25 ppm): 6 chemical-shift based assignments, quality = 0.0968, support = 0.02, residual support = 0.02: HA LYS+ 63 - HG3 LYS+ 113 19.11 +/- 8.85 19.255% * 21.9427% (0.11 0.02 0.02) = 26.561% kept HA THR 24 - HG3 LYS+ 113 16.43 +/- 5.45 21.210% * 19.8546% (0.10 0.02 0.02) = 26.474% kept HB3 SER 49 - HG3 LYS+ 113 18.71 +/- 7.87 16.899% * 17.0106% (0.09 0.02 0.02) = 18.072% kept HA ALA 70 - HG3 LYS+ 113 24.71 +/- 6.39 8.880% * 21.7002% (0.11 0.02 0.02) = 12.115% kept HA THR 46 - HG3 LYS+ 113 19.68 +/- 7.24 11.973% * 16.0759% (0.08 0.02 0.02) = 12.101% kept HA ARG+ 53 - HG3 LYS+ 113 16.36 +/- 7.39 21.783% * 3.4159% (0.02 0.02 0.02) = 4.678% kept Distance limit 4.09 A violated in 18 structures by 6.50 A, eliminated. Peak unassigned. Peak 3465 (2.23, 1.46, 27.63 ppm): 30 chemical-shift based assignments, quality = 0.886, support = 5.58, residual support = 138.2: O HB2 PRO 52 - HG3 PRO 52 2.50 +/- 0.30 50.655% * 95.1687% (0.89 10.0 5.59 138.80) = 99.546% kept HA1 GLY 58 - HG2 PRO 59 5.17 +/- 0.61 6.260% * 2.6948% (0.14 1.0 3.60 19.90) = 0.348% kept HG2 PRO 112 - HG3 PRO 52 13.41 +/- 6.36 3.619% * 1.0069% (0.94 1.0 0.20 0.02) = 0.075% HG3 GLU- 54 - HG3 PRO 52 5.82 +/- 1.84 14.842% * 0.0199% (0.19 1.0 0.02 13.48) = 0.006% HG3 GLN 16 - HG3 PRO 52 9.60 +/- 3.82 3.121% * 0.0873% (0.82 1.0 0.02 0.02) = 0.006% HG3 GLN 102 - HG3 PRO 52 14.34 +/- 3.71 1.835% * 0.0873% (0.82 1.0 0.02 0.02) = 0.003% HA1 GLY 58 - HG3 PRO 52 7.93 +/- 1.08 2.231% * 0.0570% (0.53 1.0 0.02 0.02) = 0.003% HG3 GLN 102 - HG2 PRO 59 10.54 +/- 4.99 5.328% * 0.0229% (0.21 1.0 0.02 0.02) = 0.003% HB2 GLU- 50 - HG3 PRO 52 8.33 +/- 0.78 1.759% * 0.0691% (0.65 1.0 0.02 0.19) = 0.003% HG3 GLU- 10 - HG3 PRO 52 15.38 +/- 4.46 0.892% * 0.0840% (0.79 1.0 0.02 0.02) = 0.002% HG2 PRO 112 - HG2 PRO 59 13.10 +/- 6.76 1.413% * 0.0264% (0.25 1.0 0.02 0.02) = 0.001% HG3 GLU- 109 - HG3 PRO 52 15.73 +/- 4.15 0.358% * 0.0952% (0.89 1.0 0.02 0.02) = 0.001% HB3 ASN 15 - HG3 PRO 52 13.25 +/- 2.24 0.460% * 0.0691% (0.65 1.0 0.02 0.02) = 0.001% HG3 GLU- 18 - HG3 PRO 52 14.94 +/- 1.51 0.310% * 0.0769% (0.72 1.0 0.02 0.02) = 0.000% HG3 MET 97 - HG3 PRO 52 13.38 +/- 1.80 0.396% * 0.0570% (0.53 1.0 0.02 0.02) = 0.000% HG3 GLU- 107 - HG3 PRO 52 15.91 +/- 5.25 0.843% * 0.0251% (0.23 1.0 0.02 0.02) = 0.000% HB3 GLU- 45 - HG3 PRO 52 15.60 +/- 0.42 0.227% * 0.0929% (0.87 1.0 0.02 0.02) = 0.000% HG3 MET 126 - HG3 PRO 52 26.51 +/-10.70 0.444% * 0.0451% (0.42 1.0 0.02 0.02) = 0.000% HB2 PRO 52 - HG2 PRO 59 11.89 +/- 2.05 0.766% * 0.0250% (0.23 1.0 0.02 0.02) = 0.000% HB2 GLU- 50 - HG2 PRO 59 11.99 +/- 2.66 0.973% * 0.0182% (0.17 1.0 0.02 0.60) = 0.000% HG3 GLU- 109 - HG2 PRO 59 16.69 +/- 5.18 0.623% * 0.0250% (0.23 1.0 0.02 0.02) = 0.000% HB3 GLU- 45 - HG2 PRO 59 12.98 +/- 1.92 0.531% * 0.0244% (0.23 1.0 0.02 0.02) = 0.000% HG3 MET 97 - HG2 PRO 59 14.11 +/- 1.75 0.349% * 0.0150% (0.14 1.0 0.02 0.02) = 0.000% HG3 GLN 16 - HG2 PRO 59 17.07 +/- 3.19 0.200% * 0.0229% (0.21 1.0 0.02 0.02) = 0.000% HG3 GLU- 54 - HG2 PRO 59 11.88 +/- 2.65 0.772% * 0.0052% (0.05 1.0 0.02 0.02) = 0.000% HG3 GLU- 107 - HG2 PRO 59 16.54 +/- 4.96 0.379% * 0.0066% (0.06 1.0 0.02 0.02) = 0.000% HG3 GLU- 18 - HG2 PRO 59 20.47 +/- 2.42 0.115% * 0.0202% (0.19 1.0 0.02 0.02) = 0.000% HG3 GLU- 10 - HG2 PRO 59 23.88 +/- 4.58 0.094% * 0.0221% (0.21 1.0 0.02 0.02) = 0.000% HB3 ASN 15 - HG2 PRO 59 21.41 +/- 2.10 0.091% * 0.0182% (0.17 1.0 0.02 0.02) = 0.000% HG3 MET 126 - HG2 PRO 59 28.76 +/- 8.79 0.115% * 0.0119% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 3466 (2.23, 1.68, 27.63 ppm): 28 chemical-shift based assignments, quality = 0.779, support = 5.82, residual support = 138.3: O HB2 PRO 52 - HG2 PRO 52 2.75 +/- 0.29 64.571% * 89.6594% (0.78 10.0 1.00 5.84 138.80) = 99.665% kept T HG3 MET 97 - HG3 ARG+ 84 9.89 +/- 1.40 1.650% * 4.0178% (0.45 1.0 10.00 0.15 0.02) = 0.114% kept T HG3 GLN 102 - HG2 PRO 52 13.86 +/- 3.86 4.869% * 0.8672% (0.76 1.0 10.00 0.02 0.02) = 0.073% HG2 PRO 112 - HG2 PRO 52 12.91 +/- 6.37 4.129% * 0.9001% (0.78 1.0 1.00 0.20 0.02) = 0.064% T HG3 GLN 16 - HG2 PRO 52 10.50 +/- 3.71 3.439% * 0.6525% (0.57 1.0 10.00 0.02 0.02) = 0.039% T HG3 MET 126 - HG2 PRO 52 26.21 +/-10.78 1.263% * 0.5450% (0.47 1.0 10.00 0.02 0.02) = 0.012% T HG3 MET 97 - HG2 PRO 52 13.85 +/- 1.64 0.675% * 0.6525% (0.57 1.0 10.00 0.02 0.02) = 0.008% HA1 GLY 58 - HG2 PRO 52 7.21 +/- 1.11 5.187% * 0.0653% (0.57 1.0 1.00 0.02 0.02) = 0.006% HG3 GLU- 18 - HG3 ARG+ 84 9.58 +/- 2.33 4.287% * 0.0645% (0.56 1.0 1.00 0.02 2.34) = 0.005% T HG3 GLN 16 - HG3 ARG+ 84 16.45 +/- 2.29 0.374% * 0.5221% (0.45 1.0 10.00 0.02 0.02) = 0.003% HB2 GLU- 50 - HG2 PRO 52 8.49 +/- 1.26 2.456% * 0.0751% (0.65 1.0 1.00 0.02 0.19) = 0.003% HG3 GLU- 10 - HG2 PRO 52 16.48 +/- 4.51 1.409% * 0.0617% (0.54 1.0 1.00 0.02 0.02) = 0.001% T HG3 GLN 102 - HG3 ARG+ 84 24.24 +/- 1.81 0.104% * 0.6939% (0.60 1.0 10.00 0.02 0.02) = 0.001% T HG3 MET 126 - HG3 ARG+ 84 34.30 +/-13.11 0.155% * 0.4361% (0.38 1.0 10.00 0.02 0.02) = 0.001% HG3 GLU- 109 - HG2 PRO 52 15.58 +/- 4.03 0.687% * 0.0897% (0.78 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 18 - HG2 PRO 52 15.75 +/- 1.77 0.372% * 0.0806% (0.70 1.0 1.00 0.02 0.02) = 0.001% HB3 ASN 15 - HG2 PRO 52 14.20 +/- 2.02 0.598% * 0.0473% (0.41 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 45 - HG2 PRO 52 15.43 +/- 0.75 0.386% * 0.0720% (0.63 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 50 - HG3 ARG+ 84 15.83 +/- 2.46 0.445% * 0.0601% (0.52 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 45 - HG3 ARG+ 84 16.46 +/- 0.97 0.338% * 0.0576% (0.50 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HG3 ARG+ 84 23.96 +/- 6.48 0.250% * 0.0719% (0.63 1.0 1.00 0.02 0.02) = 0.000% HB3 ASN 15 - HG3 ARG+ 84 16.42 +/- 2.49 0.437% * 0.0378% (0.33 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 10 - HG3 ARG+ 84 19.21 +/- 3.74 0.316% * 0.0494% (0.43 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 109 - HG3 ARG+ 84 25.99 +/- 6.85 0.188% * 0.0717% (0.62 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 107 - HG2 PRO 52 15.84 +/- 5.15 0.966% * 0.0139% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 52 - HG3 ARG+ 84 21.62 +/- 1.51 0.157% * 0.0717% (0.62 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HG3 ARG+ 84 22.79 +/- 2.08 0.137% * 0.0522% (0.45 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 107 - HG3 ARG+ 84 25.44 +/- 6.15 0.155% * 0.0111% (0.10 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 3467 (0.28, 1.63, 27.60 ppm): 4 chemical-shift based assignments, quality = 0.807, support = 0.125, residual support = 0.124: T QD2 LEU 23 - HG12 ILE 101 6.44 +/- 1.11 60.460% * 78.7773% (0.82 10.00 0.13 0.13) = 93.818% kept T QG1 VAL 122 - HG12 ILE 101 16.28 +/- 5.35 19.318% * 10.9887% (0.76 10.00 0.02 0.02) = 4.181% kept T QG1 VAL 122 - HG3 ARG+ 84 22.28 +/- 9.31 14.826% * 4.9124% (0.34 10.00 0.02 0.02) = 1.435% kept T QD2 LEU 23 - HG3 ARG+ 84 15.22 +/- 1.00 5.397% * 5.3216% (0.37 10.00 0.02 0.02) = 0.566% kept Distance limit 4.04 A violated in 14 structures by 2.10 A, kept. Not enough support, support cutoff is 0.27 Peak unassigned. Peak 3470 (3.99, 0.68, 28.31 ppm): 4 chemical-shift based assignments, quality = 0.799, support = 2.69, residual support = 44.2: * T HB THR 95 - HG12 ILE 19 4.27 +/- 1.44 76.410% * 99.7824% (0.80 10.00 2.69 44.17) = 99.975% kept HA THR 38 - HG12 ILE 19 8.66 +/- 0.75 14.627% * 0.0773% (0.62 1.00 0.02 0.02) = 0.015% HA1 GLY 92 - HG12 ILE 19 11.23 +/- 1.47 5.992% * 0.1071% (0.86 1.00 0.02 0.02) = 0.008% HA VAL 13 - HG12 ILE 19 15.31 +/- 1.10 2.971% * 0.0332% (0.27 1.00 0.02 0.02) = 0.001% Distance limit 4.51 A violated in 2 structures by 0.46 A, kept. Peak 3471 (4.87, 0.68, 28.31 ppm): 3 chemical-shift based assignments, quality = 0.829, support = 6.3, residual support = 122.7: * O HA ILE 19 - HG12 ILE 19 3.13 +/- 0.55 91.963% * 97.5807% (0.83 10.0 6.30 122.93) = 99.817% kept HA THR 96 - HG12 ILE 19 7.90 +/- 0.98 6.974% * 2.3511% (0.33 1.0 1.23 1.58) = 0.182% kept HA ASP- 115 - HG12 ILE 19 21.42 +/- 7.36 1.064% * 0.0682% (0.58 1.0 0.02 0.02) = 0.001% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 3472 (0.92, 0.73, 28.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3473 (1.39, 0.73, 28.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3475 (4.17, 1.38, 28.44 ppm): 7 chemical-shift based assignments, quality = 0.651, support = 3.0, residual support = 17.7: * HA VAL 73 - HG13 ILE 68 4.85 +/- 1.13 63.136% * 96.9280% (0.65 3.01 17.79) = 99.632% kept HA VAL 105 - HG13 ILE 68 15.42 +/- 3.31 11.367% * 0.6435% (0.65 0.02 0.02) = 0.119% kept HA VAL 65 - HG13 ILE 68 8.78 +/- 1.25 12.079% * 0.5940% (0.60 0.02 0.02) = 0.117% kept HB THR 106 - HG13 ILE 68 16.32 +/- 4.85 10.498% * 0.6435% (0.65 0.02 0.02) = 0.110% kept HB3 SER 49 - HG13 ILE 68 17.56 +/- 1.64 1.375% * 0.7000% (0.71 0.02 0.02) = 0.016% HA VAL 87 - HG13 ILE 68 20.67 +/- 2.15 0.879% * 0.3611% (0.37 0.02 0.02) = 0.005% HB2 SER 88 - HG13 ILE 68 22.86 +/- 2.90 0.666% * 0.1299% (0.13 0.02 0.02) = 0.001% Distance limit 4.45 A violated in 0 structures by 0.23 A, kept. Peak 3476 (4.48, 1.39, 28.01 ppm): 18 chemical-shift based assignments, quality = 0.782, support = 5.8, residual support = 83.9: * O HA ILE 100 - HG13 ILE 100 3.34 +/- 0.48 60.479% * 97.8787% (0.78 10.0 5.81 84.11) = 99.788% kept HA GLN 102 - HG13 ILE 100 7.50 +/- 1.27 7.672% * 1.4847% (0.78 1.0 0.30 0.02) = 0.192% kept HA ILE 100 - HG13 ILE 68 5.72 +/- 1.97 23.341% * 0.0359% (0.29 1.0 0.02 0.11) = 0.014% HA GLN 102 - HG13 ILE 68 10.98 +/- 2.12 2.424% * 0.0359% (0.29 1.0 0.02 0.02) = 0.001% HA GLU- 50 - HG13 ILE 100 15.22 +/- 2.66 1.090% * 0.0436% (0.35 1.0 0.02 0.57) = 0.001% HA LYS+ 32 - HG13 ILE 100 20.07 +/- 2.84 0.433% * 0.1023% (0.82 1.0 0.02 0.02) = 0.001% HA SER 77 - HG13 ILE 100 19.28 +/- 3.13 0.440% * 0.0558% (0.45 1.0 0.02 0.02) = 0.000% HA MET 126 - HG13 ILE 100 30.39 +/- 8.29 0.232% * 0.1058% (0.85 1.0 0.02 0.02) = 0.000% HA CYS 123 - HG13 ILE 100 25.95 +/- 7.14 0.434% * 0.0558% (0.45 1.0 0.02 0.02) = 0.000% HA SER 77 - HG13 ILE 68 16.10 +/- 0.78 0.618% * 0.0205% (0.16 1.0 0.02 0.02) = 0.000% HA LYS+ 32 - HG13 ILE 68 20.07 +/- 1.74 0.332% * 0.0375% (0.30 1.0 0.02 0.02) = 0.000% HA MET 126 - HG13 ILE 68 31.33 +/- 8.91 0.229% * 0.0388% (0.31 1.0 0.02 0.02) = 0.000% HA MET 118 - HG13 ILE 100 22.69 +/- 4.86 0.323% * 0.0264% (0.21 1.0 0.02 0.02) = 0.000% HB THR 79 - HG13 ILE 100 19.94 +/- 2.32 0.359% * 0.0236% (0.19 1.0 0.02 0.02) = 0.000% HA GLU- 50 - HG13 ILE 68 17.29 +/- 1.62 0.528% * 0.0160% (0.13 1.0 0.02 0.02) = 0.000% HA CYS 123 - HG13 ILE 68 27.58 +/- 7.32 0.254% * 0.0205% (0.16 1.0 0.02 0.02) = 0.000% HB THR 79 - HG13 ILE 68 16.63 +/- 0.65 0.545% * 0.0087% (0.07 1.0 0.02 0.02) = 0.000% HA MET 118 - HG13 ILE 68 25.18 +/- 4.91 0.269% * 0.0097% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 3477 (3.29, 1.68, 27.61 ppm): 8 chemical-shift based assignments, quality = 0.734, support = 5.81, residual support = 138.5: O T HD2 PRO 52 - HG2 PRO 52 2.36 +/- 0.17 95.160% * 91.1672% (0.73 10.0 10.00 5.82 138.80) = 99.739% kept HD3 ARG+ 53 - HG2 PRO 52 8.14 +/- 0.94 2.681% * 8.4175% (0.44 1.0 1.00 3.09 24.88) = 0.259% kept HD3 ARG+ 22 - HG2 PRO 52 11.84 +/- 2.15 1.089% * 0.0864% (0.70 1.0 1.00 0.02 0.02) = 0.001% HE3 LYS+ 63 - HG2 PRO 52 18.88 +/- 3.35 0.417% * 0.0737% (0.59 1.0 1.00 0.02 0.02) = 0.000% HD3 ARG+ 22 - HG3 ARG+ 84 17.20 +/- 1.37 0.290% * 0.0721% (0.58 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 ARG+ 84 19.45 +/- 1.19 0.177% * 0.0761% (0.61 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 63 - HG3 ARG+ 84 24.76 +/- 2.19 0.106% * 0.0615% (0.50 1.0 1.00 0.02 0.02) = 0.000% HD3 ARG+ 53 - HG3 ARG+ 84 26.28 +/- 2.35 0.080% * 0.0455% (0.37 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 3479 (3.13, 1.56, 27.31 ppm): 5 chemical-shift based assignments, quality = 0.208, support = 0.02, residual support = 0.02: HB3 HIS+ 98 - HG LEU 17 13.14 +/- 1.59 27.047% * 19.7835% (0.19 0.02 0.02) = 29.973% kept HE3 LYS+ 108 - HG LEU 17 18.77 +/- 6.60 19.548% * 24.9826% (0.24 0.02 0.02) = 27.355% kept HE3 LYS+ 117 - HG LEU 17 20.78 +/- 6.89 17.181% * 24.9826% (0.24 0.02 0.02) = 24.042% kept HB3 ASP- 25 - HG LEU 17 13.35 +/- 3.42 29.612% * 5.7633% (0.06 0.02 0.02) = 9.560% kept HE3 LYS+ 72 - HG LEU 17 22.24 +/- 2.33 6.613% * 24.4879% (0.24 0.02 0.02) = 9.071% kept Distance limit 4.25 A violated in 19 structures by 5.95 A, eliminated. Peak unassigned. Peak 3480 (4.55, 1.56, 27.31 ppm): 4 chemical-shift based assignments, quality = 0.248, support = 5.61, residual support = 113.8: * O HA LEU 17 - HG LEU 17 3.71 +/- 0.25 85.582% * 99.8765% (0.25 10.0 5.61 113.82) = 99.996% kept HB THR 46 - HG LEU 17 8.79 +/- 1.92 12.855% * 0.0176% (0.04 1.0 0.02 0.02) = 0.003% HA ALA 103 - HG LEU 17 20.01 +/- 2.93 0.819% * 0.0807% (0.20 1.0 0.02 0.02) = 0.001% HA LYS+ 78 - HG LEU 17 18.39 +/- 1.88 0.745% * 0.0251% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.01 A, kept. Peak 3482 (3.50, 0.81, 27.87 ppm): 3 chemical-shift based assignments, quality = 0.252, support = 0.919, residual support = 2.28: HA LYS+ 44 - QD2 LEU 67 3.73 +/- 1.44 84.527% * 92.9216% (0.25 0.93 2.30) = 99.076% kept HA1 GLY 30 - QD2 LEU 67 11.27 +/- 1.63 11.759% * 5.8379% (0.72 0.02 0.02) = 0.866% kept HA1 GLY 26 - QD2 LEU 67 14.35 +/- 1.37 3.714% * 1.2405% (0.15 0.02 0.02) = 0.058% Reference assignment not found: HA LYS+ 44 - HD3 LYS+ 44 Distance limit 4.35 A violated in 2 structures by 0.34 A, kept. Peak 3483 (5.57, 0.81, 27.87 ppm): 1 chemical-shift based assignment, quality = 0.959, support = 6.52, residual support = 135.2: * T HA LEU 67 - QD2 LEU 67 3.58 +/- 0.36 100.000% *100.0000% (0.96 10.00 6.52 135.20) = 100.000% kept Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 3484 (7.05, 0.81, 27.87 ppm): 2 chemical-shift based assignments, quality = 0.644, support = 2.46, residual support = 11.5: * T QE PHE 21 - QD2 LEU 67 2.63 +/- 0.60 81.940% * 97.9083% (0.64 10.00 2.47 11.60) = 99.531% kept QD TYR 83 - QD2 LEU 67 5.45 +/- 1.24 18.060% * 2.0917% (0.99 1.00 0.28 0.02) = 0.469% kept Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 3485 (7.93, 0.81, 27.87 ppm): 1 chemical-shift based assignment, quality = 0.373, support = 0.02, residual support = 0.02: HN LYS+ 72 - QD2 LEU 67 8.87 +/- 0.67 100.000% *100.0000% (0.37 0.02 0.02) = 100.000% kept Reference assignment not found: HN LYS+ 44 - HD3 LYS+ 44 Distance limit 4.57 A violated in 20 structures by 4.30 A, eliminated. Peak unassigned. Peak 3486 (8.27, 0.81, 27.87 ppm): 7 chemical-shift based assignments, quality = 0.196, support = 4.9, residual support = 134.9: * HN LEU 67 - QD2 LEU 67 3.64 +/- 0.82 81.158% * 93.9256% (0.20 4.91 135.20) = 99.816% kept HN LYS+ 81 - QD2 LEU 67 8.90 +/- 1.05 8.525% * 0.3826% (0.20 0.02 0.02) = 0.043% HN ASP- 28 - QD2 LEU 67 12.07 +/- 1.19 3.773% * 0.7255% (0.37 0.02 0.02) = 0.036% HN ASN 89 - QD2 LEU 67 15.40 +/- 1.69 1.775% * 1.4773% (0.76 0.02 0.02) = 0.034% HN THR 106 - QD2 LEU 67 16.17 +/- 2.63 1.673% * 1.4037% (0.72 0.02 0.02) = 0.031% HN ASP- 115 - QD2 LEU 67 17.89 +/- 4.72 1.433% * 1.5479% (0.80 0.02 0.02) = 0.029% HN GLU- 12 - QD2 LEU 67 15.78 +/- 1.86 1.663% * 0.5375% (0.28 0.02 0.02) = 0.012% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 3487 (4.18, 0.93, 28.37 ppm): 7 chemical-shift based assignments, quality = 0.931, support = 4.81, residual support = 17.8: * T HA VAL 73 - HG12 ILE 68 3.67 +/- 1.51 68.736% * 97.4220% (0.93 10.00 4.82 17.79) = 99.810% kept T HA VAL 65 - HG12 ILE 68 8.61 +/- 1.37 6.365% * 0.9829% (0.94 10.00 0.02 0.02) = 0.093% T HA VAL 105 - HG12 ILE 68 16.12 +/- 3.44 10.874% * 0.4784% (0.46 10.00 0.02 0.02) = 0.078% T HB3 SER 49 - HG12 ILE 68 17.62 +/- 1.48 0.745% * 0.8722% (0.84 10.00 0.02 0.02) = 0.010% HB THR 106 - HG12 ILE 68 17.03 +/- 4.68 11.572% * 0.0478% (0.46 1.00 0.02 0.02) = 0.008% T HA VAL 87 - HG12 ILE 68 21.24 +/- 1.99 0.452% * 0.1721% (0.16 10.00 0.02 0.02) = 0.001% HA ASP- 82 - HG12 ILE 68 14.45 +/- 1.31 1.257% * 0.0245% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 1 structures by 0.31 A, kept. Peak 3488 (8.87, 0.93, 28.37 ppm): 2 chemical-shift based assignments, quality = 0.844, support = 6.94, residual support = 117.5: * HN ILE 68 - HG12 ILE 68 3.34 +/- 0.75 99.543% * 99.7435% (0.84 6.94 117.53) = 99.999% kept HN ASP- 36 - HG12 ILE 68 21.79 +/- 0.95 0.457% * 0.2565% (0.75 0.02 0.02) = 0.001% Distance limit 4.22 A violated in 0 structures by 0.02 A, kept. Peak 3489 (8.87, 1.38, 28.37 ppm): 2 chemical-shift based assignments, quality = 0.808, support = 6.4, residual support = 117.5: * HN ILE 68 - HG13 ILE 68 3.33 +/- 0.76 99.563% * 99.7216% (0.81 6.40 117.53) = 99.999% kept HN ASP- 36 - HG13 ILE 68 22.02 +/- 1.03 0.437% * 0.2784% (0.72 0.02 0.02) = 0.001% Distance limit 4.07 A violated in 0 structures by 0.05 A, kept. Peak 3490 (9.25, 1.40, 27.95 ppm): 2 chemical-shift based assignments, quality = 0.889, support = 5.16, residual support = 82.0: * HN ILE 100 - HG13 ILE 100 3.17 +/- 1.23 70.536% * 94.2248% (0.91 5.25 84.11) = 97.504% kept HN ILE 100 - HG13 ILE 68 5.60 +/- 1.79 29.464% * 5.7752% (0.17 1.67 0.11) = 2.496% kept Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 3491 (7.89, 1.63, 26.98 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HN LEU 90 - HG LEU 90 Peak unassigned. Peak 3492 (9.09, 1.78, 27.37 ppm): 4 chemical-shift based assignments, quality = 0.602, support = 6.32, residual support = 47.6: * HN GLU- 54 - HG3 ARG+ 53 2.74 +/- 0.81 98.266% * 99.1829% (0.60 6.32 47.65) = 99.994% kept HN LYS+ 66 - HG3 ARG+ 53 16.54 +/- 2.46 0.996% * 0.3760% (0.72 0.02 0.02) = 0.004% HN LYS+ 66 - HG2 ARG+ 84 19.05 +/- 1.58 0.517% * 0.2403% (0.46 0.02 0.02) = 0.001% HN GLU- 54 - HG2 ARG+ 84 24.52 +/- 1.73 0.220% * 0.2007% (0.39 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 3495 (7.33, 1.66, 27.63 ppm): 18 chemical-shift based assignments, quality = 0.661, support = 5.66, residual support = 110.8: * HN ARG+ 84 - HG3 ARG+ 84 2.40 +/- 0.48 70.683% * 71.1133% (0.68 5.77 115.14) = 95.553% kept HZ2 TRP 51 - HG2 PRO 52 6.96 +/- 2.44 9.572% * 18.9590% (0.27 3.83 20.36) = 3.450% kept HZ2 TRP 51 - HG12 ILE 101 6.66 +/- 1.32 6.613% * 7.5214% (0.27 1.52 9.24) = 0.946% kept QD PHE 34 - HG3 ARG+ 84 8.70 +/- 1.37 4.143% * 0.2836% (0.78 0.02 0.02) = 0.022% QE PHE 34 - HG3 ARG+ 84 10.01 +/- 1.05 1.755% * 0.3328% (0.92 0.02 0.02) = 0.011% HZ PHE 34 - HG3 ARG+ 84 12.27 +/- 1.20 0.868% * 0.3328% (0.92 0.02 0.02) = 0.005% HN VAL 47 - HG3 ARG+ 84 14.32 +/- 0.95 0.458% * 0.2595% (0.71 0.02 0.02) = 0.002% QE PHE 34 - HG2 PRO 52 10.57 +/- 1.45 1.015% * 0.0989% (0.27 0.02 0.02) = 0.002% HZ PHE 34 - HG2 PRO 52 10.91 +/- 1.31 0.908% * 0.0989% (0.27 0.02 0.02) = 0.002% HN VAL 47 - HG2 PRO 52 11.41 +/- 0.49 0.837% * 0.0771% (0.21 0.02 0.02) = 0.001% QD PHE 34 - HG2 PRO 52 12.48 +/- 1.64 0.625% * 0.0843% (0.23 0.02 0.02) = 0.001% QE PHE 34 - HG12 ILE 101 13.04 +/- 1.23 0.529% * 0.0989% (0.27 0.02 0.02) = 0.001% HZ2 TRP 51 - HG3 ARG+ 84 20.27 +/- 1.52 0.157% * 0.3328% (0.92 0.02 0.02) = 0.001% HN VAL 47 - HG12 ILE 101 13.00 +/- 0.97 0.564% * 0.0771% (0.21 0.02 0.02) = 0.001% HZ PHE 34 - HG12 ILE 101 13.96 +/- 1.48 0.430% * 0.0989% (0.27 0.02 0.02) = 0.001% QD PHE 34 - HG12 ILE 101 14.77 +/- 1.26 0.373% * 0.0843% (0.23 0.02 0.02) = 0.001% HN ARG+ 84 - HG12 ILE 101 17.64 +/- 2.82 0.300% * 0.0732% (0.20 0.02 0.02) = 0.000% HN ARG+ 84 - HG2 PRO 52 20.60 +/- 1.64 0.169% * 0.0733% (0.20 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 3496 (9.31, 1.57, 26.98 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 4.69, residual support = 30.7: HN ILE 29 - HG LEU 17 5.22 +/- 2.56 85.400% * 99.7904% (0.84 4.69 30.68) = 99.964% kept HN LEU 23 - HG LEU 17 10.10 +/- 2.40 14.600% * 0.2096% (0.41 0.02 0.02) = 0.036% Reference assignment not found: HN ILE 29 - HG12 ILE 29 Distance limit 4.41 A violated in 4 structures by 1.11 A, kept. Peak 3499 (8.50, 1.58, 27.31 ppm): 3 chemical-shift based assignments, quality = 0.105, support = 7.38, residual support = 62.4: * HN GLU- 18 - HG LEU 17 4.81 +/- 0.59 78.091% * 99.4070% (0.10 7.39 62.49) = 99.916% kept HN GLU- 10 - HG LEU 17 12.97 +/- 2.39 11.289% * 0.3883% (0.15 0.02 0.02) = 0.056% HN LYS+ 113 - HG LEU 17 17.81 +/- 5.85 10.620% * 0.2047% (0.08 0.02 0.02) = 0.028% Distance limit 4.39 A violated in 0 structures by 0.51 A, kept. Peak 3500 (8.99, 1.58, 27.31 ppm): 2 chemical-shift based assignments, quality = 0.132, support = 4.41, residual support = 29.8: HN ILE 19 - HG LEU 17 3.43 +/- 1.26 92.167% * 99.8222% (0.13 4.42 29.80) = 99.985% kept HN MET 97 - HG LEU 17 8.66 +/- 1.33 7.833% * 0.1778% (0.05 0.02 0.02) = 0.015% Reference assignment not found: HN LEU 17 - HG LEU 17 Distance limit 4.44 A violated in 0 structures by 0.15 A, kept. Peak 3501 (9.08, 2.10, 28.93 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3502 (9.08, 2.01, 28.93 ppm): 4 chemical-shift based assignments, quality = 0.749, support = 4.07, residual support = 27.3: * O HN GLU- 54 - HB3 GLU- 54 2.93 +/- 0.50 95.126% * 99.8768% (0.75 10.0 4.07 27.29) = 99.998% kept HN LYS+ 66 - HB3 GLU- 54 15.70 +/- 3.53 1.670% * 0.1075% (0.81 1.0 0.02 0.02) = 0.002% HN LYS+ 66 - HB2 GLU- 45 11.52 +/- 1.43 2.554% * 0.0082% (0.06 1.0 0.02 0.02) = 0.000% HN GLU- 54 - HB2 GLU- 45 16.57 +/- 1.07 0.650% * 0.0076% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 3503 (4.25, 2.01, 28.93 ppm): 40 chemical-shift based assignments, quality = 0.747, support = 2.44, residual support = 27.2: * O HA GLU- 54 - HB3 GLU- 54 2.75 +/- 0.26 45.902% * 97.7292% (0.75 10.0 2.44 27.29) = 99.660% kept HA ALA 42 - HB2 GLU- 45 4.58 +/- 0.71 14.730% * 0.8744% (0.05 1.0 2.91 17.24) = 0.286% kept HA ASN 119 - HB3 GLU- 54 20.19 +/- 8.74 9.593% * 0.0910% (0.70 1.0 0.02 0.02) = 0.019% HB3 SER 49 - HB2 GLU- 45 7.17 +/- 1.30 4.345% * 0.1133% (0.02 1.0 0.77 0.83) = 0.011% HA GLU- 10 - HB3 GLU- 54 17.96 +/- 5.47 1.814% * 0.0977% (0.75 1.0 0.02 0.02) = 0.004% HA PRO 59 - HB3 GLU- 54 10.80 +/- 2.20 1.295% * 0.1090% (0.84 1.0 0.02 0.02) = 0.003% HA GLU- 107 - HB3 GLU- 54 15.50 +/- 5.65 1.345% * 0.0910% (0.70 1.0 0.02 0.02) = 0.003% HA PRO 52 - HB3 GLU- 54 6.40 +/- 0.95 6.076% * 0.0191% (0.15 1.0 0.02 13.48) = 0.003% HA SER 49 - HB2 GLU- 45 7.83 +/- 1.15 2.699% * 0.0396% (0.04 1.0 0.15 0.83) = 0.002% HA GLU- 56 - HB3 GLU- 54 7.61 +/- 0.81 2.469% * 0.0372% (0.28 1.0 0.02 0.02) = 0.002% HA GLU- 109 - HB3 GLU- 54 14.94 +/- 4.65 1.112% * 0.0489% (0.37 1.0 0.02 0.02) = 0.001% HA ALA 11 - HB3 GLU- 54 17.17 +/- 4.66 0.513% * 0.1006% (0.77 1.0 0.02 0.02) = 0.001% HA LYS+ 108 - HB3 GLU- 54 15.80 +/- 4.70 0.460% * 0.0977% (0.75 1.0 0.02 0.02) = 0.001% HA SER 49 - HB3 GLU- 54 12.42 +/- 1.42 0.621% * 0.0705% (0.54 1.0 0.02 0.02) = 0.001% HA GLU- 64 - HB3 GLU- 54 16.10 +/- 3.10 0.403% * 0.0530% (0.41 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HB3 GLU- 54 14.25 +/- 1.18 0.386% * 0.0388% (0.30 1.0 0.02 0.02) = 0.000% HA ALA 42 - HB3 GLU- 54 20.26 +/- 2.16 0.140% * 0.0791% (0.61 1.0 0.02 0.02) = 0.000% HA GLU- 12 - HB3 GLU- 54 17.16 +/- 4.17 0.424% * 0.0216% (0.17 1.0 0.02 0.02) = 0.000% HA ASN 76 - HB3 GLU- 54 25.21 +/- 2.78 0.074% * 0.0945% (0.72 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HB2 GLU- 45 11.59 +/- 1.95 1.294% * 0.0040% (0.03 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HB3 GLU- 54 25.37 +/- 3.25 0.077% * 0.0573% (0.44 1.0 0.02 0.02) = 0.000% HA PRO 59 - HB2 GLU- 45 13.60 +/- 2.11 0.470% * 0.0083% (0.06 1.0 0.02 0.02) = 0.000% HA ASN 76 - HB2 GLU- 45 12.81 +/- 1.20 0.500% * 0.0072% (0.06 1.0 0.02 0.02) = 0.000% HA VAL 94 - HB3 GLU- 54 19.97 +/- 2.88 0.164% * 0.0168% (0.13 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HB2 GLU- 45 14.73 +/- 4.10 0.712% * 0.0028% (0.02 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HB3 GLU- 54 22.22 +/- 2.47 0.105% * 0.0191% (0.15 1.0 0.02 0.02) = 0.000% HA SER 85 - HB3 GLU- 54 22.62 +/- 2.53 0.101% * 0.0191% (0.15 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HB2 GLU- 45 18.06 +/- 1.83 0.192% * 0.0074% (0.06 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HB2 GLU- 45 15.29 +/- 1.57 0.311% * 0.0044% (0.03 1.0 0.02 0.02) = 0.000% HA ALA 11 - HB2 GLU- 45 21.89 +/- 3.17 0.122% * 0.0076% (0.06 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HB2 GLU- 45 22.43 +/- 4.08 0.118% * 0.0074% (0.06 1.0 0.02 0.02) = 0.000% HA ASN 119 - HB2 GLU- 45 23.74 +/- 6.86 0.112% * 0.0069% (0.05 1.0 0.02 0.02) = 0.000% HA GLU- 10 - HB2 GLU- 45 22.95 +/- 2.80 0.099% * 0.0074% (0.06 1.0 0.02 0.02) = 0.000% HA GLU- 107 - HB2 GLU- 45 22.69 +/- 3.13 0.098% * 0.0069% (0.05 1.0 0.02 0.02) = 0.000% HA PRO 52 - HB2 GLU- 45 14.19 +/- 0.75 0.364% * 0.0015% (0.01 1.0 0.02 0.02) = 0.000% HA GLU- 109 - HB2 GLU- 45 22.35 +/- 3.29 0.111% * 0.0037% (0.03 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HB2 GLU- 45 17.28 +/- 1.32 0.196% * 0.0015% (0.01 1.0 0.02 0.02) = 0.000% HA VAL 94 - HB2 GLU- 45 17.91 +/- 1.84 0.204% * 0.0013% (0.01 1.0 0.02 0.02) = 0.000% HA SER 85 - HB2 GLU- 45 20.36 +/- 2.18 0.142% * 0.0015% (0.01 1.0 0.02 0.02) = 0.000% HA GLU- 12 - HB2 GLU- 45 22.01 +/- 2.19 0.105% * 0.0016% (0.01 1.0 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 3504 (4.25, 2.10, 28.93 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3505 (8.35, 2.39, 29.25 ppm): 6 chemical-shift based assignments, quality = 0.353, support = 4.4, residual support = 28.3: * O HN GLU- 50 - HB3 GLU- 50 3.53 +/- 0.45 81.728% * 99.2407% (0.35 10.0 4.40 28.30) = 99.986% kept HN GLY 114 - HB3 GLU- 50 17.09 +/- 7.34 14.552% * 0.0276% (0.10 1.0 0.02 0.02) = 0.005% HN GLU- 109 - HB3 GLU- 50 17.83 +/- 4.92 1.322% * 0.1968% (0.70 1.0 0.02 0.02) = 0.003% HN LYS+ 108 - HB3 GLU- 50 17.87 +/- 4.74 1.208% * 0.1929% (0.69 1.0 0.02 0.02) = 0.003% HN ALA 103 - HB3 GLU- 50 19.24 +/- 1.92 0.609% * 0.2021% (0.72 1.0 0.02 0.02) = 0.002% HN GLY 71 - HB3 GLU- 50 19.39 +/- 1.60 0.580% * 0.1400% (0.50 1.0 0.02 0.02) = 0.001% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 3506 (7.13, 3.20, 30.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3507 (8.46, 3.20, 30.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3508 (1.57, 1.58, 30.00 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3509 (2.88, 1.58, 30.00 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3511 (2.25, 1.90, 30.28 ppm): 60 chemical-shift based assignments, quality = 0.213, support = 2.24, residual support = 20.0: * O HG3 GLU- 10 - HB2 GLU- 10 2.54 +/- 0.24 35.876% * 39.8179% (0.18 10.0 1.00 1.93 14.95) = 79.636% kept O HG3 GLU- 75 - HB2 GLU- 75 2.80 +/- 0.28 27.517% * 5.6551% (0.02 10.0 1.00 3.13 41.27) = 8.675% kept HG3 GLU- 54 - HB3 ARG+ 53 5.32 +/- 0.79 4.746% * 27.2565% (0.81 1.0 1.00 2.86 47.65) = 7.211% kept HB2 PRO 52 - HB3 ARG+ 53 5.58 +/- 0.72 4.087% * 18.5107% (0.30 1.0 1.00 5.26 24.88) = 4.218% kept HG2 PRO 112 - HB3 ARG+ 53 14.83 +/- 6.99 5.449% * 0.2256% (0.96 1.0 1.00 0.02 0.02) = 0.069% T HG3 GLN 16 - HB3 ARG+ 53 13.25 +/- 3.71 0.571% * 1.8254% (0.78 1.0 10.00 0.02 0.02) = 0.058% T HG3 GLN 16 - HB2 GLU- 10 11.04 +/- 2.73 0.902% * 0.3949% (0.17 1.0 10.00 0.02 0.02) = 0.020% HB3 LYS+ 117 - HB3 ARG+ 53 18.82 +/- 9.46 2.604% * 0.0937% (0.40 1.0 1.00 0.02 0.02) = 0.014% T HG3 GLN 102 - HD3 LYS+ 63 14.38 +/- 5.34 0.504% * 0.4806% (0.20 1.0 10.00 0.02 0.02) = 0.014% T HG3 GLN 16 - HD3 LYS+ 63 22.51 +/- 4.44 0.136% * 1.7286% (0.74 1.0 10.00 0.02 0.02) = 0.013% HG3 GLU- 107 - HB3 ARG+ 53 17.74 +/- 6.17 1.062% * 0.2044% (0.87 1.0 1.00 0.02 0.02) = 0.012% T HG3 GLN 102 - HB3 ARG+ 53 15.64 +/- 4.02 0.317% * 0.5075% (0.22 1.0 10.00 0.02 0.02) = 0.009% HB3 ASN 15 - HB2 GLU- 10 8.89 +/- 2.53 3.182% * 0.0467% (0.20 1.0 1.00 0.02 0.02) = 0.008% HB3 PRO 112 - HB3 ARG+ 53 15.74 +/- 6.60 1.582% * 0.0687% (0.29 1.0 1.00 0.02 0.02) = 0.006% HG2 PRO 112 - HD3 LYS+ 63 19.13 +/- 6.79 0.507% * 0.2136% (0.91 1.0 1.00 0.02 0.02) = 0.006% HB3 GLU- 45 - HD3 LYS+ 63 12.27 +/- 2.28 0.595% * 0.1568% (0.67 1.0 1.00 0.02 0.02) = 0.005% HG2 PRO 112 - HB2 GLU- 10 20.96 +/- 9.23 1.057% * 0.0488% (0.21 1.0 1.00 0.02 0.02) = 0.003% HB3 ASN 15 - HB3 ARG+ 53 16.89 +/- 2.89 0.169% * 0.2156% (0.92 1.0 1.00 0.02 0.02) = 0.002% T HG3 GLN 102 - HB2 GLU- 10 23.04 +/- 6.95 0.299% * 0.1098% (0.05 1.0 10.00 0.02 0.02) = 0.002% T HB VAL 80 - HB2 GLU- 75 11.27 +/- 1.59 0.476% * 0.0670% (0.03 1.0 10.00 0.02 0.02) = 0.002% HG3 GLU- 10 - HB3 ARG+ 53 18.94 +/- 4.33 0.153% * 0.1904% (0.81 1.0 1.00 0.02 0.02) = 0.002% HG3 GLU- 107 - HD3 LYS+ 63 22.44 +/- 5.41 0.136% * 0.1936% (0.82 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 54 - HD3 LYS+ 63 19.45 +/- 3.70 0.136% * 0.1803% (0.77 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 112 - HD3 LYS+ 63 19.39 +/- 7.25 0.323% * 0.0651% (0.28 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 45 - HB3 ARG+ 53 17.13 +/- 1.66 0.126% * 0.1655% (0.70 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 54 - HB2 GLU- 10 18.01 +/- 5.52 0.462% * 0.0412% (0.18 1.0 1.00 0.02 0.02) = 0.001% HB2 PRO 52 - HB2 GLU- 10 15.32 +/- 4.57 1.204% * 0.0152% (0.06 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 112 - HB2 GLU- 10 21.27 +/- 9.52 1.200% * 0.0149% (0.06 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 109 - HB3 ARG+ 53 17.44 +/- 5.03 0.248% * 0.0704% (0.30 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 18 - HB2 GLU- 10 11.96 +/- 4.17 1.746% * 0.0076% (0.03 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 107 - HB2 GLU- 10 21.85 +/- 8.90 0.280% * 0.0442% (0.19 1.0 1.00 0.02 0.02) = 0.001% HB2 PRO 52 - HD3 LYS+ 63 19.00 +/- 3.30 0.177% * 0.0666% (0.28 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 75 - HD3 LYS+ 63 18.45 +/- 1.99 0.108% * 0.0887% (0.38 1.0 1.00 0.02 0.02) = 0.001% HB3 ASN 15 - HD3 LYS+ 63 26.40 +/- 3.45 0.047% * 0.2042% (0.87 1.0 1.00 0.02 0.02) = 0.001% HB VAL 80 - HD3 LYS+ 63 20.75 +/- 2.32 0.074% * 0.1051% (0.45 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 117 - HD3 LYS+ 63 23.73 +/- 7.19 0.087% * 0.0887% (0.38 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 109 - HD3 LYS+ 63 23.21 +/- 5.59 0.097% * 0.0666% (0.28 1.0 1.00 0.02 0.02) = 0.000% HB VAL 80 - HB3 ARG+ 53 22.10 +/- 1.62 0.056% * 0.1110% (0.47 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 10 - HD3 LYS+ 63 29.74 +/- 3.95 0.026% * 0.1803% (0.77 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 109 - HB2 GLU- 10 21.27 +/- 8.79 0.307% * 0.0152% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 117 - HB2 GLU- 10 25.44 +/-10.47 0.176% * 0.0203% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB VAL 80 - HB2 GLU- 10 17.92 +/- 3.22 0.132% * 0.0240% (0.10 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 18 - HB3 ARG+ 53 19.46 +/- 1.88 0.087% * 0.0352% (0.15 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 75 - HB3 ARG+ 53 27.84 +/- 2.51 0.029% * 0.0937% (0.40 1.0 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 117 - HB2 GLU- 75 28.66 +/- 6.90 0.045% * 0.0566% (0.02 1.0 10.00 0.02 0.02) = 0.000% HB3 GLU- 45 - HB2 GLU- 10 22.19 +/- 2.86 0.062% * 0.0358% (0.15 1.0 1.00 0.02 0.02) = 0.000% T HB3 PRO 112 - HB2 GLU- 75 25.29 +/- 5.03 0.045% * 0.0415% (0.02 1.0 10.00 0.02 0.02) = 0.000% HB3 GLU- 45 - HB2 GLU- 75 15.31 +/- 1.25 0.180% * 0.0100% (0.04 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 18 - HD3 LYS+ 63 24.08 +/- 3.18 0.050% * 0.0333% (0.14 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 75 - HB2 GLU- 10 27.26 +/- 3.07 0.033% * 0.0203% (0.09 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 16 - HB2 GLU- 75 22.75 +/- 2.21 0.056% * 0.0110% (0.05 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HB2 GLU- 75 24.83 +/- 4.63 0.045% * 0.0136% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB3 ASN 15 - HB2 GLU- 75 24.63 +/- 2.07 0.043% * 0.0130% (0.06 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 107 - HB2 GLU- 75 26.33 +/- 4.30 0.042% * 0.0123% (0.05 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 54 - HB2 GLU- 75 26.96 +/- 3.06 0.036% * 0.0115% (0.05 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 10 - HB2 GLU- 75 27.41 +/- 3.58 0.032% * 0.0115% (0.05 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 18 - HB2 GLU- 75 18.77 +/- 2.34 0.127% * 0.0021% (0.01 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 102 - HB2 GLU- 75 21.72 +/- 2.77 0.067% * 0.0031% (0.01 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 52 - HB2 GLU- 75 24.87 +/- 1.78 0.042% * 0.0042% (0.02 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 109 - HB2 GLU- 75 27.46 +/- 4.76 0.041% * 0.0042% (0.02 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.58 A violated in 0 structures by 0.00 A, kept. Peak 3512 (1.91, 1.90, 30.28 ppm): 3 diagonal assignments: * HD3 LYS+ 63 - HD3 LYS+ 63 (0.90) kept HB3 ARG+ 53 - HB3 ARG+ 53 (0.81) kept HB2 GLU- 10 - HB2 GLU- 10 (0.06) kept Peak 3513 (4.93, 1.90, 30.85 ppm): 12 chemical-shift based assignments, quality = 0.576, support = 2.89, residual support = 34.5: * HA ILE 101 - HB3 GLN 102 4.67 +/- 0.35 50.176% * 92.1297% (0.59 2.94 35.27) = 97.699% kept HA ALA 33 - HB3 GLN 16 8.61 +/- 2.00 17.417% * 6.0432% (0.17 0.65 3.99) = 2.225% kept HA HIS+ 98 - HB3 GLN 102 12.31 +/- 0.64 2.778% * 0.3671% (0.34 0.02 0.02) = 0.022% HA ALA 33 - HB2 GLU- 10 12.41 +/- 4.02 14.487% * 0.0629% (0.06 0.02 0.02) = 0.019% HA ILE 101 - HB3 GLN 16 16.10 +/- 3.01 3.318% * 0.1547% (0.14 0.02 0.02) = 0.011% HA ALA 33 - HB3 GLN 102 22.93 +/- 2.39 0.473% * 0.7559% (0.71 0.02 0.02) = 0.008% HA HIS+ 98 - HB3 GLN 16 14.30 +/- 2.48 3.481% * 0.0907% (0.08 0.02 0.02) = 0.007% HA HIS+ 98 - HB2 GLU- 75 13.84 +/- 1.36 2.179% * 0.0658% (0.06 0.02 0.02) = 0.003% HA ALA 33 - HB2 GLU- 75 19.09 +/- 1.70 0.840% * 0.1354% (0.13 0.02 0.02) = 0.002% HA ILE 101 - HB2 GLU- 10 19.77 +/- 5.74 1.895% * 0.0521% (0.05 0.02 0.02) = 0.002% HA ILE 101 - HB2 GLU- 75 18.86 +/- 1.44 0.811% * 0.1121% (0.10 0.02 0.02) = 0.002% HA HIS+ 98 - HB2 GLU- 10 17.36 +/- 4.50 2.143% * 0.0305% (0.03 0.02 0.02) = 0.001% Distance limit 4.25 A violated in 0 structures by 0.31 A, kept. Peak 3514 (8.51, 2.02, 31.51 ppm): 3 chemical-shift based assignments, quality = 0.0691, support = 0.02, residual support = 0.02: HN GLU- 10 - HB2 GLU- 18 13.11 +/- 3.79 67.202% * 27.2470% (0.06 0.02 0.02) = 62.225% kept HN GLU- 10 - HB3 GLU- 64 25.27 +/- 4.75 21.538% * 28.4467% (0.06 0.02 0.02) = 20.821% kept HN GLU- 10 - HB3 GLU- 75 26.55 +/- 2.89 11.260% * 44.3063% (0.10 0.02 0.02) = 16.954% kept Reference assignment not found: HN GLU- 18 - HB2 GLU- 18 Distance limit 3.83 A violated in 20 structures by 8.87 A, eliminated. Peak unassigned. Peak 3516 (8.18, 2.49, 31.14 ppm): 4 chemical-shift based assignments, quality = 0.71, support = 4.72, residual support = 36.2: * HN SER 41 - HB VAL 40 2.99 +/- 0.24 81.745% * 87.3722% (0.72 4.80 37.20) = 97.173% kept HN SER 77 - HB VAL 40 5.18 +/- 0.51 17.477% * 11.8722% (0.25 1.90 0.61) = 2.823% kept HN GLN 16 - HB VAL 40 19.27 +/- 1.22 0.332% * 0.4917% (0.98 0.02 0.02) = 0.002% HN ALA 33 - HB VAL 40 17.52 +/- 0.77 0.446% * 0.2639% (0.52 0.02 0.02) = 0.002% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 3517 (4.80, 2.02, 31.51 ppm): 12 chemical-shift based assignments, quality = 0.161, support = 5.31, residual support = 81.1: * O HA GLU- 18 - HB2 GLU- 18 2.64 +/- 0.22 89.115% * 98.6189% (0.16 10.0 5.31 81.11) = 99.986% kept HB THR 39 - HB3 GLU- 75 9.00 +/- 1.10 2.864% * 0.1504% (0.25 1.0 0.02 0.02) = 0.005% HA LEU 23 - HB3 GLU- 64 11.88 +/- 2.79 1.765% * 0.1560% (0.25 1.0 0.02 0.02) = 0.003% HA ASN 15 - HB2 GLU- 18 8.91 +/- 2.03 3.567% * 0.0627% (0.10 1.0 0.02 0.02) = 0.003% HB THR 39 - HB2 GLU- 18 13.62 +/- 1.50 0.817% * 0.0925% (0.15 1.0 0.02 0.02) = 0.001% HA LEU 23 - HB3 GLU- 75 19.42 +/- 1.57 0.252% * 0.2430% (0.40 1.0 0.02 0.02) = 0.001% HA LEU 23 - HB2 GLU- 18 16.65 +/- 0.87 0.394% * 0.1494% (0.24 1.0 0.02 0.02) = 0.001% HA GLU- 18 - HB3 GLU- 75 18.58 +/- 2.04 0.331% * 0.1604% (0.26 1.0 0.02 0.02) = 0.001% HB THR 39 - HB3 GLU- 64 18.15 +/- 1.82 0.348% * 0.0965% (0.16 1.0 0.02 0.02) = 0.000% HA GLU- 18 - HB3 GLU- 64 20.72 +/- 2.01 0.227% * 0.1030% (0.17 1.0 0.02 0.02) = 0.000% HA ASN 15 - HB3 GLU- 75 24.22 +/- 1.99 0.132% * 0.1019% (0.17 1.0 0.02 0.02) = 0.000% HA ASN 15 - HB3 GLU- 64 22.23 +/- 2.44 0.188% * 0.0654% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 3518 (2.48, 2.48, 31.16 ppm): 1 diagonal assignment: * HB VAL 40 - HB VAL 40 (0.98) kept Peak 3523 (1.64, 1.22, 30.87 ppm): 12 chemical-shift based assignments, quality = 0.934, support = 4.52, residual support = 110.2: O HG2 ARG+ 22 - HB3 ARG+ 22 2.75 +/- 0.32 52.549% * 83.6285% (0.94 10.0 1.00 4.63 114.41) = 95.217% kept HG12 ILE 101 - HB3 ARG+ 22 4.04 +/- 1.18 25.377% * 5.4985% (0.69 1.0 1.00 1.81 11.27) = 3.023% kept HG LEU 23 - HB3 ARG+ 22 6.12 +/- 0.93 7.755% * 10.3561% (0.76 1.0 1.00 3.07 50.95) = 1.740% kept T HB ILE 100 - HB3 ARG+ 22 8.02 +/- 1.18 2.506% * 0.2204% (0.25 1.0 10.00 0.02 0.13) = 0.012% HB ILE 68 - HB3 ARG+ 22 7.89 +/- 1.56 3.080% * 0.0572% (0.65 1.0 1.00 0.02 0.02) = 0.004% HG2 LYS+ 110 - HB3 ARG+ 22 15.89 +/- 4.99 3.980% * 0.0120% (0.14 1.0 1.00 0.02 0.02) = 0.001% HG LEU 43 - HB3 ARG+ 22 12.91 +/- 1.39 0.591% * 0.0572% (0.65 1.0 1.00 0.02 0.02) = 0.001% HB VAL 122 - HB3 ARG+ 22 21.60 +/- 6.66 0.571% * 0.0572% (0.65 1.0 1.00 0.02 0.02) = 0.001% HB3 MET 97 - HB3 ARG+ 22 8.65 +/- 0.93 2.047% * 0.0155% (0.17 1.0 1.00 0.02 0.20) = 0.001% HB3 LYS+ 66 - HB3 ARG+ 22 11.62 +/- 2.48 1.070% * 0.0246% (0.28 1.0 1.00 0.02 0.02) = 0.001% HG3 ARG+ 84 - HB3 ARG+ 22 16.61 +/- 1.17 0.266% * 0.0396% (0.45 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 78 - HB3 ARG+ 22 18.50 +/- 1.67 0.208% * 0.0332% (0.37 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 3524 (1.65, 1.33, 30.88 ppm): 12 chemical-shift based assignments, quality = 0.91, support = 6.43, residual support = 113.0: O HG2 ARG+ 22 - HB2 ARG+ 22 2.64 +/- 0.26 60.918% * 90.5587% (0.92 10.0 6.49 114.41) = 98.359% kept HG12 ILE 101 - HB2 ARG+ 22 4.99 +/- 1.52 20.560% * 2.4710% (0.28 1.0 1.81 11.27) = 0.906% kept HG LEU 23 - HB2 ARG+ 22 6.45 +/- 1.09 6.203% * 6.5551% (0.34 1.0 3.92 50.95) = 0.725% kept HB ILE 100 - HB2 ARG+ 22 8.33 +/- 1.31 2.964% * 0.0635% (0.64 1.0 0.02 0.13) = 0.003% HB3 MET 97 - HB2 ARG+ 22 8.12 +/- 1.36 2.552% * 0.0516% (0.52 1.0 0.02 0.20) = 0.002% HB ILE 68 - HB2 ARG+ 22 7.58 +/- 2.29 4.256% * 0.0245% (0.25 1.0 0.02 0.02) = 0.002% HB3 LYS+ 66 - HB2 ARG+ 22 11.71 +/- 2.81 0.952% * 0.0674% (0.68 1.0 0.02 0.02) = 0.001% HG3 ARG+ 84 - HB2 ARG+ 22 16.03 +/- 1.40 0.301% * 0.0851% (0.86 1.0 0.02 0.02) = 0.000% HG LEU 43 - HB2 ARG+ 22 12.54 +/- 1.76 0.681% * 0.0245% (0.25 1.0 0.02 0.02) = 0.000% HB VAL 122 - HB2 ARG+ 22 22.08 +/- 6.88 0.320% * 0.0245% (0.25 1.0 0.02 0.02) = 0.000% HB3 MET 126 - HB2 ARG+ 22 29.20 +/- 9.11 0.126% * 0.0440% (0.45 1.0 0.02 0.02) = 0.000% HB3 LYS+ 81 - HB2 ARG+ 22 19.44 +/- 1.53 0.168% * 0.0303% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 3527 (5.19, 1.33, 30.88 ppm): 1 chemical-shift based assignment, quality = 0.977, support = 6.13, residual support = 114.4: * O HA ARG+ 22 - HB2 ARG+ 22 2.74 +/- 0.27 100.000% *100.0000% (0.98 10.0 6.13 114.41) = 100.000% kept Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 3528 (5.19, 1.22, 30.87 ppm): 1 chemical-shift based assignment, quality = 0.979, support = 5.18, residual support = 114.4: * O HA ARG+ 22 - HB3 ARG+ 22 2.86 +/- 0.20 100.000% *100.0000% (0.98 10.0 5.18 114.41) = 100.000% kept Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 3529 (8.97, 1.22, 30.87 ppm): 6 chemical-shift based assignments, quality = 0.289, support = 4.71, residual support = 111.2: * O HN ARG+ 22 - HB3 ARG+ 22 2.97 +/- 0.51 80.176% * 73.7177% (0.28 10.0 4.79 114.41) = 97.060% kept HN MET 97 - HB3 ARG+ 22 7.71 +/- 0.75 6.453% * 19.8147% (0.87 1.0 1.72 0.20) = 2.100% kept HN PHE 21 - HB3 ARG+ 22 6.61 +/- 0.73 8.449% * 5.9637% (0.15 1.0 2.92 19.07) = 0.827% kept HN ILE 19 - HB3 ARG+ 22 12.14 +/- 1.06 1.334% * 0.2628% (0.99 1.0 0.02 0.02) = 0.006% HN LEU 17 - HB3 ARG+ 22 12.89 +/- 2.14 1.663% * 0.1821% (0.69 1.0 0.02 0.02) = 0.005% HN THR 96 - HB3 ARG+ 22 11.48 +/- 0.89 1.925% * 0.0590% (0.22 1.0 0.02 0.11) = 0.002% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 3530 (8.97, 1.33, 30.88 ppm): 6 chemical-shift based assignments, quality = 0.286, support = 5.26, residual support = 111.6: * O HN ARG+ 22 - HB2 ARG+ 22 2.63 +/- 0.53 82.406% * 70.9952% (0.28 10.0 5.34 114.41) = 97.416% kept HN MET 97 - HB2 ARG+ 22 7.17 +/- 1.43 4.632% * 22.6519% (0.86 1.0 2.05 0.20) = 1.747% kept HN PHE 21 - HB2 ARG+ 22 6.32 +/- 0.32 8.439% * 5.8676% (0.15 1.0 2.98 19.07) = 0.825% kept HN ILE 19 - HB2 ARG+ 22 11.76 +/- 0.48 1.350% * 0.2531% (0.99 1.0 0.02 0.02) = 0.006% HN LEU 17 - HB2 ARG+ 22 12.62 +/- 1.81 1.878% * 0.1754% (0.68 1.0 0.02 0.02) = 0.005% HN THR 96 - HB2 ARG+ 22 10.91 +/- 1.42 1.294% * 0.0568% (0.22 1.0 0.02 0.11) = 0.001% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 3532 (8.37, 1.92, 30.87 ppm): 16 chemical-shift based assignments, quality = 0.217, support = 2.81, residual support = 10.2: * HN ALA 103 - HB3 GLN 102 3.88 +/- 0.21 51.734% * 92.5947% (0.22 2.83 10.23) = 99.454% kept HN LYS+ 108 - HB3 GLN 102 11.88 +/- 3.55 11.639% * 1.1648% (0.38 0.02 0.02) = 0.281% kept HN GLY 71 - HB2 GLU- 75 10.54 +/- 1.78 5.069% * 1.0782% (0.36 0.02 0.02) = 0.113% kept HN GLU- 109 - HB3 GLN 102 13.47 +/- 3.94 3.475% * 0.5340% (0.18 0.02 0.02) = 0.039% HN LYS+ 108 - HB3 GLN 16 18.01 +/- 6.49 8.253% * 0.1856% (0.06 0.02 0.02) = 0.032% HN GLY 71 - HB3 GLN 102 16.36 +/- 1.76 0.825% * 1.7224% (0.57 0.02 0.02) = 0.030% HN GLU- 109 - HB3 GLN 16 17.82 +/- 6.43 12.032% * 0.0851% (0.03 0.02 0.02) = 0.021% HN LYS+ 108 - HB2 GLU- 10 21.19 +/- 8.57 1.706% * 0.2237% (0.07 0.02 0.02) = 0.008% HN ALA 103 - HB2 GLU- 10 23.82 +/- 7.17 1.539% * 0.1258% (0.04 0.02 0.02) = 0.004% HN GLY 71 - HB3 GLN 16 20.31 +/- 3.36 0.603% * 0.2744% (0.09 0.02 0.02) = 0.003% HN LYS+ 108 - HB2 GLU- 75 25.75 +/- 3.98 0.214% * 0.7292% (0.24 0.02 0.02) = 0.003% HN GLY 71 - HB2 GLU- 10 22.92 +/- 4.17 0.413% * 0.3308% (0.11 0.02 0.02) = 0.003% HN GLU- 109 - HB2 GLU- 10 21.05 +/- 8.32 1.188% * 0.1026% (0.03 0.02 0.02) = 0.003% HN ALA 103 - HB2 GLU- 75 23.03 +/- 1.99 0.275% * 0.4101% (0.14 0.02 0.02) = 0.002% HN ALA 103 - HB3 GLN 16 21.00 +/- 3.63 0.827% * 0.1044% (0.03 0.02 0.02) = 0.002% HN GLU- 109 - HB2 GLU- 75 26.35 +/- 4.49 0.209% * 0.3343% (0.11 0.02 0.02) = 0.001% Distance limit 3.56 A violated in 0 structures by 0.28 A, kept. Peak 3534 (8.50, 1.76, 31.52 ppm): 4 chemical-shift based assignments, quality = 0.104, support = 6.71, residual support = 81.1: * O HN GLU- 18 - HB3 GLU- 18 2.96 +/- 0.51 87.253% * 99.7555% (0.10 10.0 6.71 81.11) = 99.992% kept HN GLU- 10 - HB3 GLU- 18 13.08 +/- 3.39 2.285% * 0.1347% (0.14 1.0 0.02 0.02) = 0.004% HN GLY 92 - HB3 GLU- 18 7.53 +/- 1.84 8.935% * 0.0309% (0.03 1.0 0.02 0.02) = 0.003% HN LYS+ 113 - HB3 GLU- 18 21.33 +/- 8.13 1.527% * 0.0790% (0.08 1.0 0.02 0.02) = 0.001% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 3535 (3.86, 2.58, 32.91 ppm): 11 chemical-shift based assignments, quality = 0.232, support = 2.7, residual support = 16.3: * O T HD3 PRO 35 - HB3 PRO 35 3.82 +/- 0.21 77.302% * 96.6036% (0.23 10.0 10.00 2.70 16.34) = 99.903% kept HA LYS+ 117 - HB3 PRO 35 25.65 +/-11.31 6.948% * 0.2248% (0.54 1.0 1.00 0.02 0.02) = 0.021% T HD2 PRO 86 - HB3 PRO 35 15.58 +/- 3.59 2.135% * 0.6085% (0.15 1.0 10.00 0.02 0.02) = 0.017% T HD2 PRO 116 - HB3 PRO 35 25.59 +/- 9.69 1.632% * 0.7735% (0.19 1.0 10.00 0.02 0.02) = 0.017% HB3 SER 88 - HB3 PRO 35 16.91 +/- 4.44 3.829% * 0.3287% (0.79 1.0 1.00 0.02 0.02) = 0.017% HB2 SER 85 - HB3 PRO 35 16.01 +/- 2.85 1.973% * 0.3207% (0.77 1.0 1.00 0.02 0.02) = 0.008% HA GLU- 45 - HB3 PRO 35 13.80 +/- 2.01 2.329% * 0.2248% (0.54 1.0 1.00 0.02 0.02) = 0.007% HA2 GLY 114 - HB3 PRO 35 26.06 +/- 9.41 0.960% * 0.3116% (0.75 1.0 1.00 0.02 0.02) = 0.004% HB3 SER 77 - HB3 PRO 35 19.23 +/- 1.63 0.689% * 0.3116% (0.75 1.0 1.00 0.02 0.02) = 0.003% HA2 GLY 92 - HB3 PRO 35 16.53 +/- 3.84 1.835% * 0.0536% (0.13 1.0 1.00 0.02 0.02) = 0.001% HB3 SER 27 - HB3 PRO 35 23.01 +/- 1.16 0.370% * 0.2387% (0.57 1.0 1.00 0.02 0.02) = 0.001% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 3536 (2.90, 2.91, 31.92 ppm): 1 diagonal assignment: * HB2 HIS+ 98 - HB2 HIS+ 98 (0.62) kept Peak 3537 (1.63, 2.91, 31.92 ppm): 10 chemical-shift based assignments, quality = 0.532, support = 4.35, residual support = 23.8: T HG2 ARG+ 22 - HB2 HIS+ 98 5.18 +/- 2.88 32.325% * 70.8482% (0.50 10.00 4.18 17.30) = 71.973% kept * HB ILE 68 - HB2 HIS+ 98 3.44 +/- 1.18 41.347% * 21.1705% (0.62 1.00 4.84 41.29) = 27.510% kept HG LEU 23 - HB2 HIS+ 98 9.83 +/- 1.17 1.951% * 7.5820% (0.66 1.00 1.61 3.49) = 0.465% kept HG12 ILE 101 - HB2 HIS+ 98 6.83 +/- 1.86 13.804% * 0.0901% (0.63 1.00 0.02 0.02) = 0.039% HG2 LYS+ 110 - HB2 HIS+ 98 18.26 +/- 6.07 7.572% * 0.0301% (0.21 1.00 0.02 0.02) = 0.007% HG LEU 43 - HB2 HIS+ 98 11.19 +/- 0.94 1.256% * 0.0875% (0.62 1.00 0.02 0.02) = 0.003% HG3 LYS+ 78 - HB2 HIS+ 98 14.28 +/- 1.97 0.553% * 0.0631% (0.44 1.00 0.02 0.02) = 0.001% HB VAL 122 - HB2 HIS+ 98 23.42 +/- 7.47 0.306% * 0.0875% (0.62 1.00 0.02 0.02) = 0.001% HG3 ARG+ 84 - HB2 HIS+ 98 14.19 +/- 1.99 0.517% * 0.0217% (0.15 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 HIS+ 98 16.71 +/- 1.41 0.369% * 0.0193% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 3538 (1.36, 2.91, 31.92 ppm): 7 chemical-shift based assignments, quality = 0.371, support = 4.19, residual support = 32.7: * HG13 ILE 68 - HB2 HIS+ 98 3.85 +/- 1.11 73.300% * 45.2713% (0.28 1.00 4.77 41.29) = 78.016% kept HB3 LYS+ 20 - HB2 HIS+ 98 7.90 +/- 1.26 18.926% * 49.0348% (0.69 1.00 2.13 2.12) = 21.818% kept T HG3 LYS+ 81 - HB2 HIS+ 98 17.36 +/- 1.97 1.060% * 4.1409% (0.62 10.00 0.02 0.02) = 0.103% kept HB3 LEU 17 - HB2 HIS+ 98 14.08 +/- 1.13 1.890% * 0.4456% (0.66 1.00 0.02 0.02) = 0.020% QB ALA 11 - HB2 HIS+ 98 15.97 +/- 3.61 1.824% * 0.4576% (0.68 1.00 0.02 0.02) = 0.020% HG2 LYS+ 78 - HB2 HIS+ 98 15.00 +/- 1.83 1.605% * 0.3697% (0.55 1.00 0.02 0.02) = 0.014% QG2 THR 39 - HB2 HIS+ 98 14.80 +/- 1.05 1.395% * 0.2801% (0.42 1.00 0.02 0.02) = 0.009% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 3539 (0.74, 2.91, 31.92 ppm): 8 chemical-shift based assignments, quality = 0.571, support = 3.74, residual support = 41.0: * QD1 ILE 68 - HB2 HIS+ 98 4.08 +/- 0.74 54.366% * 95.5946% (0.57 3.77 41.29) = 99.258% kept QG2 ILE 101 - HB2 HIS+ 98 7.06 +/- 1.10 15.826% * 1.5927% (0.23 0.16 0.02) = 0.481% kept QG2 VAL 65 - HB2 HIS+ 98 8.96 +/- 1.29 7.281% * 0.5445% (0.62 0.02 0.02) = 0.076% HG3 LYS+ 66 - HB2 HIS+ 98 10.47 +/- 1.77 5.008% * 0.6071% (0.69 0.02 0.02) = 0.058% QG1 VAL 40 - HB2 HIS+ 98 9.77 +/- 1.09 4.968% * 0.4862% (0.55 0.02 0.02) = 0.046% HG3 LYS+ 44 - HB2 HIS+ 98 11.93 +/- 1.79 3.042% * 0.6071% (0.69 0.02 0.02) = 0.035% HG LEU 74 - HB2 HIS+ 98 8.67 +/- 1.32 7.754% * 0.2279% (0.26 0.02 0.02) = 0.034% QG2 ILE 48 - HB2 HIS+ 98 14.12 +/- 1.29 1.755% * 0.3400% (0.38 0.02 0.02) = 0.011% Distance limit 4.64 A violated in 0 structures by 0.02 A, kept. Peak 3540 (3.16, 3.15, 31.92 ppm): 1 diagonal assignment: * HB3 HIS+ 98 - HB3 HIS+ 98 (0.39) kept Peak 3541 (1.64, 3.15, 31.92 ppm): 13 chemical-shift based assignments, quality = 0.394, support = 3.3, residual support = 32.0: * HB ILE 68 - HB3 HIS+ 98 2.91 +/- 1.14 55.251% * 31.7786% (0.29 3.83 41.29) = 63.784% kept HG2 ARG+ 22 - HB3 HIS+ 98 6.05 +/- 2.59 20.692% * 41.8022% (0.64 2.26 17.30) = 31.422% kept HB3 MET 97 - HB3 HIS+ 98 6.71 +/- 0.53 5.866% * 19.2612% (0.20 3.37 5.48) = 4.104% kept HB ILE 100 - HB3 HIS+ 98 8.58 +/- 0.71 2.816% * 5.8000% (0.26 0.76 0.02) = 0.593% kept HG12 ILE 101 - HB3 HIS+ 98 7.47 +/- 2.08 7.498% * 0.1801% (0.31 0.02 0.02) = 0.049% HG LEU 23 - HB3 HIS+ 98 10.44 +/- 1.23 1.758% * 0.2094% (0.36 0.02 3.49) = 0.013% HB3 LYS+ 66 - HB3 HIS+ 98 9.46 +/- 1.34 1.773% * 0.1658% (0.29 0.02 0.02) = 0.011% HG LEU 43 - HB3 HIS+ 98 10.91 +/- 1.02 1.460% * 0.1658% (0.29 0.02 0.02) = 0.009% HG3 ARG+ 84 - HB3 HIS+ 98 13.76 +/- 1.62 0.782% * 0.2393% (0.41 0.02 0.02) = 0.007% HB VAL 122 - HB3 HIS+ 98 23.82 +/- 7.82 0.647% * 0.1658% (0.29 0.02 0.02) = 0.004% HG3 LYS+ 78 - HB3 HIS+ 98 13.55 +/- 1.90 0.787% * 0.0824% (0.14 0.02 0.02) = 0.002% HB3 LYS+ 81 - HB3 HIS+ 98 16.47 +/- 1.74 0.460% * 0.0571% (0.10 0.02 0.02) = 0.001% HB3 MET 126 - HB3 HIS+ 98 30.53 +/-10.22 0.211% * 0.0922% (0.16 0.02 0.02) = 0.001% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 3542 (1.36, 3.15, 31.92 ppm): 7 chemical-shift based assignments, quality = 0.367, support = 3.31, residual support = 30.4: * HG13 ILE 68 - HB3 HIS+ 98 3.52 +/- 1.41 71.341% * 42.0664% (0.26 3.79 41.29) = 72.236% kept HB3 LYS+ 20 - HB3 HIS+ 98 7.97 +/- 1.44 20.668% * 55.6333% (0.64 2.07 2.12) = 27.676% kept HG2 LYS+ 78 - HB3 HIS+ 98 14.29 +/- 1.75 2.408% * 0.4323% (0.51 0.02 0.02) = 0.025% QB ALA 11 - HB3 HIS+ 98 16.18 +/- 3.61 1.484% * 0.5352% (0.63 0.02 0.02) = 0.019% HB3 LEU 17 - HB3 HIS+ 98 14.24 +/- 0.99 1.353% * 0.5211% (0.62 0.02 0.02) = 0.017% HG3 LYS+ 81 - HB3 HIS+ 98 16.74 +/- 1.70 1.283% * 0.4842% (0.57 0.02 0.02) = 0.015% QG2 THR 39 - HB3 HIS+ 98 14.40 +/- 0.86 1.462% * 0.3275% (0.39 0.02 0.02) = 0.012% Distance limit 5.28 A violated in 0 structures by 0.02 A, kept. Peak 3543 (0.74, 3.15, 31.92 ppm): 8 chemical-shift based assignments, quality = 0.532, support = 2.77, residual support = 41.0: * QD1 ILE 68 - HB3 HIS+ 98 3.88 +/- 0.70 57.379% * 94.1445% (0.53 2.79 41.29) = 99.242% kept QG2 ILE 101 - HB3 HIS+ 98 7.59 +/- 1.00 10.849% * 2.1169% (0.21 0.16 0.02) = 0.422% kept HG3 LYS+ 66 - HB3 HIS+ 98 10.34 +/- 2.04 4.749% * 0.8070% (0.64 0.02 0.02) = 0.070% QG2 VAL 65 - HB3 HIS+ 98 9.22 +/- 1.29 5.292% * 0.7237% (0.57 0.02 0.02) = 0.070% QG1 VAL 40 - HB3 HIS+ 98 9.33 +/- 1.19 5.567% * 0.6462% (0.51 0.02 0.02) = 0.066% HG LEU 74 - HB3 HIS+ 98 8.06 +/- 1.55 10.815% * 0.3029% (0.24 0.02 0.02) = 0.060% HG3 LYS+ 44 - HB3 HIS+ 98 11.65 +/- 1.95 3.793% * 0.8070% (0.64 0.02 0.02) = 0.056% QG2 ILE 48 - HB3 HIS+ 98 14.30 +/- 1.42 1.555% * 0.4519% (0.36 0.02 0.02) = 0.013% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 3544 (4.92, 3.15, 31.92 ppm): 3 chemical-shift based assignments, quality = 0.127, support = 3.31, residual support = 27.3: * O HA HIS+ 98 - HB3 HIS+ 98 2.82 +/- 0.25 96.293% * 99.4496% (0.13 10.0 3.31 27.35) = 99.991% kept HA ILE 101 - HB3 HIS+ 98 9.17 +/- 0.83 3.221% * 0.2253% (0.29 1.0 0.02 0.02) = 0.008% HA ALA 33 - HB3 HIS+ 98 17.03 +/- 1.11 0.486% * 0.3251% (0.41 1.0 0.02 0.02) = 0.002% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 3545 (8.31, 3.15, 31.92 ppm): 6 chemical-shift based assignments, quality = 0.574, support = 3.75, residual support = 18.6: * HN VAL 99 - HB3 HIS+ 98 3.97 +/- 0.45 89.645% * 98.5272% (0.57 3.75 18.60) = 99.967% kept HN ASN 76 - HB3 HIS+ 98 13.30 +/- 1.37 2.963% * 0.3317% (0.36 0.02 0.02) = 0.011% HN ASP- 28 - HB3 HIS+ 98 12.71 +/- 2.05 3.546% * 0.2627% (0.29 0.02 0.02) = 0.011% HN GLY 114 - HB3 HIS+ 98 19.48 +/- 5.46 2.152% * 0.2627% (0.29 0.02 0.02) = 0.006% HN ALA 91 - HB3 HIS+ 98 20.74 +/- 1.55 0.720% * 0.5254% (0.57 0.02 0.02) = 0.004% HN ASN 89 - HB3 HIS+ 98 19.64 +/- 2.39 0.973% * 0.0904% (0.10 0.02 0.02) = 0.001% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 3546 (9.46, 3.15, 31.92 ppm): 1 chemical-shift based assignment, quality = 0.489, support = 2.94, residual support = 27.3: * O HN HIS+ 98 - HB3 HIS+ 98 2.79 +/- 0.49 100.000% *100.0000% (0.49 10.0 2.94 27.35) = 100.000% kept Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 3547 (4.92, 2.91, 31.92 ppm): 3 chemical-shift based assignments, quality = 0.136, support = 3.31, residual support = 27.3: * O HA HIS+ 98 - HB2 HIS+ 98 2.60 +/- 0.30 96.769% * 99.4496% (0.14 10.0 3.31 27.35) = 99.992% kept HA ILE 101 - HB2 HIS+ 98 8.70 +/- 1.09 2.841% * 0.2253% (0.31 1.0 0.02 0.02) = 0.007% HA ALA 33 - HB2 HIS+ 98 17.08 +/- 1.09 0.390% * 0.3251% (0.44 1.0 0.02 0.02) = 0.001% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 3548 (8.31, 2.91, 31.92 ppm): 6 chemical-shift based assignments, quality = 0.616, support = 3.75, residual support = 18.6: * HN VAL 99 - HB2 HIS+ 98 3.55 +/- 0.71 91.115% * 98.5271% (0.62 3.75 18.60) = 99.972% kept HN ASN 76 - HB2 HIS+ 98 13.94 +/- 1.66 2.867% * 0.3317% (0.39 0.02 0.02) = 0.011% HN ASP- 28 - HB2 HIS+ 98 12.08 +/- 2.14 3.022% * 0.2627% (0.31 0.02 0.02) = 0.009% HN GLY 114 - HB2 HIS+ 98 19.15 +/- 5.16 1.439% * 0.2627% (0.31 0.02 0.02) = 0.004% HN ALA 91 - HB2 HIS+ 98 20.58 +/- 1.64 0.626% * 0.5254% (0.62 0.02 0.02) = 0.004% HN ASN 89 - HB2 HIS+ 98 19.54 +/- 2.42 0.930% * 0.0904% (0.11 0.02 0.02) = 0.001% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 3549 (9.47, 2.91, 31.92 ppm): 2 chemical-shift based assignments, quality = 0.687, support = 2.94, residual support = 27.3: * O HN HIS+ 98 - HB2 HIS+ 98 3.19 +/- 0.50 86.016% * 99.3472% (0.69 10.0 2.94 27.35) = 99.893% kept HN ALA 70 - HB2 HIS+ 98 6.78 +/- 1.52 13.984% * 0.6528% (0.15 1.0 0.59 0.02) = 0.107% kept Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 3550 (6.97, 2.97, 30.54 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3551 (4.57, 2.97, 30.54 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3552 (4.36, 3.04, 29.47 ppm): 7 chemical-shift based assignments, quality = 0.214, support = 4.96, residual support = 100.3: * O HA TRP 51 - HB3 TRP 51 2.79 +/- 0.29 89.583% * 99.4312% (0.21 10.0 4.96 100.27) = 99.986% kept HB THR 61 - HB3 TRP 51 10.10 +/- 1.54 2.977% * 0.1444% (0.31 1.0 0.02 0.02) = 0.005% HA2 GLY 26 - HB3 TRP 51 10.90 +/- 2.17 2.363% * 0.1639% (0.35 1.0 0.02 0.02) = 0.004% HA LYS+ 60 - HB3 TRP 51 9.55 +/- 1.48 3.132% * 0.0920% (0.20 1.0 0.02 0.02) = 0.003% HA SER 27 - HB3 TRP 51 12.04 +/- 1.26 1.324% * 0.0645% (0.14 1.0 0.02 0.02) = 0.001% HA ALA 37 - HB3 TRP 51 18.56 +/- 1.71 0.325% * 0.0709% (0.15 1.0 0.02 0.02) = 0.000% HA ALA 91 - HB3 TRP 51 21.58 +/- 2.89 0.296% * 0.0331% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 3553 (7.50, 3.04, 29.47 ppm): 2 chemical-shift based assignments, quality = 0.365, support = 3.97, residual support = 100.3: * O HE3 TRP 51 - HB3 TRP 51 3.50 +/- 0.65 99.286% * 99.9722% (0.36 10.0 3.97 100.27) = 100.000% kept HN ASP- 82 - HB3 TRP 51 19.10 +/- 1.39 0.714% * 0.0278% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 3554 (7.51, 3.70, 29.45 ppm): 2 chemical-shift based assignments, quality = 0.331, support = 3.76, residual support = 100.3: * O HE3 TRP 51 - HB2 TRP 51 2.94 +/- 0.72 99.472% * 99.8673% (0.33 10.0 3.76 100.27) = 99.999% kept HN ASP- 82 - HB2 TRP 51 18.70 +/- 1.19 0.528% * 0.1327% (0.44 1.0 0.02 0.02) = 0.001% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 3555 (4.37, 3.70, 29.45 ppm): 8 chemical-shift based assignments, quality = 0.628, support = 4.73, residual support = 100.2: * O T HA TRP 51 - HB2 TRP 51 2.64 +/- 0.27 90.630% * 98.5638% (0.63 10.0 10.00 4.73 100.27) = 99.960% kept T HA LYS+ 60 - HB2 TRP 51 9.77 +/- 1.91 3.146% * 0.9576% (0.61 1.0 10.00 0.02 0.02) = 0.034% HB THR 61 - HB2 TRP 51 10.24 +/- 1.81 2.292% * 0.1068% (0.68 1.0 1.00 0.02 0.02) = 0.003% HA2 GLY 26 - HB2 TRP 51 10.83 +/- 2.03 2.018% * 0.1047% (0.67 1.0 1.00 0.02 0.02) = 0.002% HA SER 27 - HB2 TRP 51 11.79 +/- 1.37 1.149% * 0.0816% (0.52 1.0 1.00 0.02 0.02) = 0.001% HA ALA 37 - HB2 TRP 51 18.32 +/- 1.21 0.301% * 0.0855% (0.54 1.0 1.00 0.02 0.02) = 0.000% HA ALA 91 - HB2 TRP 51 21.25 +/- 2.71 0.223% * 0.0562% (0.36 1.0 1.00 0.02 0.02) = 0.000% HA SER 88 - HB2 TRP 51 20.18 +/- 2.68 0.240% * 0.0439% (0.28 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 3556 (8.23, 2.24, 29.25 ppm): 20 chemical-shift based assignments, quality = 0.604, support = 6.39, residual support = 102.3: * O HN GLU- 45 - HB3 GLU- 45 2.62 +/- 0.23 64.667% * 83.0947% (0.60 10.0 6.53 105.07) = 96.736% kept HN SER 49 - HB2 GLU- 50 4.81 +/- 0.65 14.454% * 9.7579% (0.53 1.0 2.66 26.71) = 2.539% kept HN SER 49 - HB3 GLU- 45 6.12 +/- 0.77 6.613% * 5.9513% (0.92 1.0 0.94 0.83) = 0.708% kept HN GLY 58 - HB2 GLU- 50 10.59 +/- 2.56 5.238% * 0.0635% (0.46 1.0 0.02 0.02) = 0.006% HN LEU 67 - HB3 GLU- 45 10.51 +/- 0.92 1.048% * 0.0941% (0.68 1.0 0.02 0.02) = 0.002% HN GLY 58 - HB3 GLU- 45 13.60 +/- 2.29 0.858% * 0.1097% (0.80 1.0 0.02 0.02) = 0.002% HN GLU- 45 - HB2 GLU- 50 9.26 +/- 1.33 1.902% * 0.0481% (0.35 1.0 0.02 0.02) = 0.002% HN ALA 11 - HB2 GLU- 50 14.23 +/- 3.80 0.943% * 0.0545% (0.40 1.0 0.02 0.02) = 0.001% HN GLU- 12 - HB2 GLU- 50 12.77 +/- 3.48 1.079% * 0.0449% (0.33 1.0 0.02 0.02) = 0.001% HN VAL 94 - HB2 GLU- 50 14.37 +/- 2.60 0.590% * 0.0688% (0.50 1.0 0.02 0.02) = 0.001% HN LEU 67 - HB2 GLU- 50 12.91 +/- 2.00 0.709% * 0.0545% (0.40 1.0 0.02 0.02) = 0.001% HN LYS+ 81 - HB3 GLU- 45 14.62 +/- 0.81 0.389% * 0.0941% (0.68 1.0 0.02 0.02) = 0.001% HN VAL 94 - HB3 GLU- 45 18.66 +/- 2.22 0.207% * 0.1188% (0.86 1.0 0.02 0.02) = 0.000% HN LYS+ 81 - HB2 GLU- 50 16.28 +/- 2.19 0.332% * 0.0545% (0.40 1.0 0.02 0.02) = 0.000% HN VAL 105 - HB3 GLU- 45 22.76 +/- 2.46 0.130% * 0.1144% (0.83 1.0 0.02 0.02) = 0.000% HN VAL 105 - HB2 GLU- 50 19.42 +/- 2.33 0.193% * 0.0663% (0.48 1.0 0.02 0.02) = 0.000% HN ALA 11 - HB3 GLU- 45 21.68 +/- 2.64 0.130% * 0.0941% (0.68 1.0 0.02 0.02) = 0.000% HN GLU- 12 - HB3 GLU- 45 20.51 +/- 2.29 0.153% * 0.0776% (0.56 1.0 0.02 0.02) = 0.000% HN THR 106 - HB2 GLU- 50 19.95 +/- 3.90 0.251% * 0.0139% (0.10 1.0 0.02 0.02) = 0.000% HN THR 106 - HB3 GLU- 45 23.74 +/- 3.19 0.115% * 0.0240% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 3558 (7.79, 2.04, 29.25 ppm): 8 chemical-shift based assignments, quality = 0.741, support = 4.43, residual support = 34.7: * HN THR 46 - HB2 GLU- 45 3.89 +/- 0.27 47.112% * 89.3458% (0.81 4.50 36.89) = 89.936% kept HN LYS+ 55 - HB3 GLU- 54 3.81 +/- 0.52 49.934% * 9.4217% (0.10 3.75 14.79) = 10.052% kept HN LYS+ 55 - HB2 GLU- 45 15.48 +/- 1.75 0.860% * 0.1881% (0.39 0.02 0.02) = 0.003% HN VAL 87 - HB2 GLU- 45 22.61 +/- 2.66 0.314% * 0.4048% (0.83 0.02 0.02) = 0.003% HN ALA 93 - HB2 GLU- 45 21.43 +/- 2.69 0.337% * 0.3359% (0.69 0.02 0.02) = 0.002% HN THR 46 - HB3 GLU- 54 16.80 +/- 1.97 0.665% * 0.1060% (0.22 0.02 0.02) = 0.002% HN ALA 93 - HB3 GLU- 54 22.78 +/- 3.74 0.445% * 0.0897% (0.18 0.02 0.02) = 0.001% HN VAL 87 - HB3 GLU- 54 23.18 +/- 3.72 0.333% * 0.1081% (0.22 0.02 0.02) = 0.001% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 3559 (4.23, 2.04, 29.25 ppm): 30 chemical-shift based assignments, quality = 0.319, support = 2.41, residual support = 24.3: O HA GLU- 54 - HB3 GLU- 54 2.75 +/- 0.26 52.223% * 41.7658% (0.21 10.0 1.00 2.44 27.29) = 79.412% kept * HA ALA 42 - HB2 GLU- 45 4.58 +/- 0.71 16.742% * 24.5696% (0.86 1.0 1.00 2.91 17.24) = 14.976% kept T HB3 SER 49 - HB2 GLU- 45 7.17 +/- 1.30 4.960% * 29.9923% (0.40 1.0 10.00 0.77 0.83) = 5.416% kept HA SER 49 - HB2 GLU- 45 7.83 +/- 1.15 3.080% * 1.2504% (0.86 1.0 1.00 0.15 0.83) = 0.140% kept T HA PRO 59 - HB3 GLU- 54 10.80 +/- 2.20 1.475% * 0.3108% (0.16 1.0 10.00 0.02 0.02) = 0.017% T HA SER 49 - HB3 GLU- 54 12.42 +/- 1.42 0.712% * 0.4514% (0.23 1.0 10.00 0.02 0.02) = 0.012% HA ASN 119 - HB3 GLU- 54 20.19 +/- 8.74 10.831% * 0.0154% (0.08 1.0 1.00 0.02 0.02) = 0.006% T HB3 SER 49 - HB3 GLU- 54 14.25 +/- 1.18 0.442% * 0.2086% (0.11 1.0 10.00 0.02 0.02) = 0.003% HA GLU- 10 - HB3 GLU- 54 17.96 +/- 5.47 2.069% * 0.0418% (0.21 1.0 1.00 0.02 0.02) = 0.003% HA PRO 59 - HB2 GLU- 45 13.60 +/- 2.11 0.532% * 0.1163% (0.59 1.0 1.00 0.02 0.02) = 0.002% HA GLU- 109 - HB3 GLU- 54 14.94 +/- 4.65 1.257% * 0.0418% (0.21 1.0 1.00 0.02 0.02) = 0.002% HA ASN 76 - HB2 GLU- 45 12.81 +/- 1.20 0.570% * 0.0636% (0.32 1.0 1.00 0.02 0.02) = 0.001% HA GLU- 54 - HB2 GLU- 45 18.06 +/- 1.83 0.219% * 0.1563% (0.79 1.0 1.00 0.02 0.02) = 0.001% HA GLU- 107 - HB3 GLU- 54 15.50 +/- 5.65 1.529% * 0.0154% (0.08 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 108 - HB3 GLU- 54 15.80 +/- 4.70 0.521% * 0.0418% (0.21 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 108 - HB2 GLU- 45 22.43 +/- 4.08 0.134% * 0.1563% (0.79 1.0 1.00 0.02 0.02) = 0.001% HA GLU- 109 - HB2 GLU- 45 22.35 +/- 3.29 0.127% * 0.1563% (0.79 1.0 1.00 0.02 0.02) = 0.001% HA GLU- 10 - HB2 GLU- 45 22.95 +/- 2.80 0.113% * 0.1563% (0.79 1.0 1.00 0.02 0.02) = 0.001% HA GLU- 12 - HB3 GLU- 54 17.16 +/- 4.17 0.482% * 0.0293% (0.15 1.0 1.00 0.02 0.02) = 0.001% HA GLU- 12 - HB2 GLU- 45 22.01 +/- 2.19 0.120% * 0.1096% (0.56 1.0 1.00 0.02 0.02) = 0.000% HA ALA 11 - HB3 GLU- 54 17.17 +/- 4.66 0.584% * 0.0203% (0.10 1.0 1.00 0.02 0.02) = 0.000% HA ALA 11 - HB2 GLU- 45 21.89 +/- 3.17 0.139% * 0.0759% (0.39 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 75 - HB2 GLU- 45 15.29 +/- 1.57 0.354% * 0.0229% (0.12 1.0 1.00 0.02 0.02) = 0.000% HA ASN 119 - HB2 GLU- 45 23.74 +/- 6.86 0.127% * 0.0578% (0.29 1.0 1.00 0.02 0.02) = 0.000% HA ALA 42 - HB3 GLU- 54 20.26 +/- 2.16 0.160% * 0.0451% (0.23 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 107 - HB2 GLU- 45 22.69 +/- 3.13 0.112% * 0.0578% (0.29 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 82 - HB2 GLU- 45 19.58 +/- 0.83 0.150% * 0.0377% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA ASN 76 - HB3 GLU- 54 25.21 +/- 2.78 0.084% * 0.0170% (0.09 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 82 - HB3 GLU- 54 27.04 +/- 2.61 0.064% * 0.0101% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 75 - HB3 GLU- 54 25.37 +/- 3.25 0.088% * 0.0061% (0.03 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 3560 (3.85, 2.04, 29.25 ppm): 20 chemical-shift based assignments, quality = 0.452, support = 4.97, residual support = 105.0: O T HA GLU- 45 - HB2 GLU- 45 2.48 +/- 0.14 88.448% * 97.7659% (0.45 10.0 10.00 4.97 105.07) = 99.981% kept T HD3 PRO 35 - HB2 GLU- 45 10.55 +/- 1.96 2.271% * 0.3677% (0.17 1.0 10.00 0.02 0.02) = 0.010% T HD2 PRO 116 - HB2 GLU- 45 20.80 +/- 6.66 0.396% * 0.2867% (0.13 1.0 10.00 0.02 0.02) = 0.001% T HA GLU- 45 - HB3 GLU- 54 16.40 +/- 2.12 0.376% * 0.2612% (0.12 1.0 10.00 0.02 0.02) = 0.001% HA LYS+ 117 - HB2 GLU- 45 21.86 +/- 7.61 0.652% * 0.1420% (0.66 1.0 1.00 0.02 0.02) = 0.001% HB3 SER 27 - HB3 GLU- 54 11.69 +/- 3.65 2.636% * 0.0281% (0.13 1.0 1.00 0.02 0.02) = 0.001% T HD3 PRO 35 - HB3 GLU- 54 20.37 +/- 3.24 0.648% * 0.0982% (0.05 1.0 10.00 0.02 0.02) = 0.001% T HD2 PRO 116 - HB3 GLU- 54 17.16 +/- 7.15 0.826% * 0.0766% (0.04 1.0 10.00 0.02 0.02) = 0.001% HA2 GLY 114 - HB2 GLU- 45 20.91 +/- 6.65 0.340% * 0.1488% (0.69 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 117 - HB3 GLU- 54 19.91 +/- 8.05 1.097% * 0.0379% (0.18 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 114 - HB3 GLU- 54 16.76 +/- 6.85 0.920% * 0.0397% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 77 - HB2 GLU- 45 18.39 +/- 1.16 0.240% * 0.1488% (0.69 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 85 - HB2 GLU- 45 19.75 +/- 2.16 0.222% * 0.1552% (0.72 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 88 - HB2 GLU- 45 23.69 +/- 3.32 0.171% * 0.1612% (0.75 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 27 - HB2 GLU- 45 20.84 +/- 1.80 0.170% * 0.1052% (0.49 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 85 - HB3 GLU- 54 21.42 +/- 2.28 0.155% * 0.0415% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 88 - HB3 GLU- 54 23.65 +/- 3.32 0.127% * 0.0431% (0.20 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 92 - HB2 GLU- 45 23.42 +/- 2.34 0.117% * 0.0414% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 77 - HB3 GLU- 54 29.95 +/- 3.06 0.057% * 0.0397% (0.18 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 92 - HB3 GLU- 54 23.67 +/- 3.54 0.133% * 0.0111% (0.05 1.0 1.00 0.02 0.02) = 0.000% Reference assignment not found: HA GLU- 45 - HB3 GLU- 45 Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 3563 (8.57, 4.04, 70.02 ppm): 4 chemical-shift based assignments, quality = 0.634, support = 3.3, residual support = 20.8: * HN THR 39 - HB THR 38 4.12 +/- 0.27 66.416% * 68.5254% (0.63 3.63 23.57) = 84.174% kept HN VAL 80 - HB THR 38 5.78 +/- 0.92 27.638% * 30.9257% (0.65 1.58 5.82) = 15.808% kept HN LYS+ 20 - HB THR 38 10.10 +/- 1.06 5.080% * 0.1127% (0.19 0.02 0.02) = 0.011% HN VAL 73 - HB THR 38 17.73 +/- 0.88 0.866% * 0.4362% (0.73 0.02 0.02) = 0.007% Distance limit 4.29 A violated in 0 structures by 0.02 A, kept. Peak 3564 (0.69, 3.92, 69.47 ppm): 10 chemical-shift based assignments, quality = 0.697, support = 2.28, residual support = 25.8: * O T QG2 THR 96 - HB THR 96 2.16 +/- 0.02 87.920% * 69.4643% (0.70 10.0 10.00 2.32 26.36) = 97.702% kept T QG2 VAL 94 - HB THR 96 6.50 +/- 1.23 5.035% * 27.4496% (0.79 1.0 10.00 0.70 0.22) = 2.211% kept QD1 ILE 19 - HB THR 96 8.08 +/- 0.91 1.950% * 2.6147% (0.84 1.0 1.00 0.62 1.58) = 0.082% QG2 ILE 68 - HB THR 96 9.32 +/- 1.61 1.508% * 0.0788% (0.79 1.0 1.00 0.02 0.02) = 0.002% HG12 ILE 19 - HB THR 96 9.77 +/- 1.24 1.148% * 0.0759% (0.76 1.0 1.00 0.02 1.58) = 0.001% QG2 ILE 101 - HB THR 96 12.35 +/- 1.85 0.618% * 0.0875% (0.88 1.0 1.00 0.02 0.02) = 0.001% HG LEU 74 - HB THR 96 10.65 +/- 2.22 1.092% * 0.0253% (0.25 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 65 - HB THR 96 14.87 +/- 1.17 0.288% * 0.0839% (0.84 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 48 - HB THR 96 17.25 +/- 0.64 0.174% * 0.0889% (0.89 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 62 - HB THR 96 17.04 +/- 3.15 0.266% * 0.0310% (0.31 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 3565 (2.62, 1.38, 29.95 ppm): 5 chemical-shift based assignments, quality = 0.85, support = 1.39, residual support = 37.0: * O T HE3 LYS+ 20 - HD3 LYS+ 20 2.79 +/- 0.25 94.812% * 78.7109% (0.85 10.0 10.00 1.39 37.08) = 99.702% kept T HB2 PHE 34 - HD3 LYS+ 20 13.03 +/- 1.15 1.043% * 21.1511% (0.65 1.0 10.00 0.70 0.42) = 0.295% kept HB2 ASP- 25 - HD3 LYS+ 20 11.88 +/- 2.64 2.370% * 0.0761% (0.82 1.0 1.00 0.02 0.02) = 0.002% HG2 MET 118 - HD3 LYS+ 20 23.63 +/- 7.73 0.418% * 0.0510% (0.55 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HD3 LYS+ 20 15.92 +/- 5.24 1.357% * 0.0108% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 3567 (2.62, 1.41, 29.99 ppm): 10 chemical-shift based assignments, quality = 0.799, support = 1.39, residual support = 36.9: * O T HE3 LYS+ 20 - HD3 LYS+ 20 2.79 +/- 0.25 79.500% * 78.2806% (0.80 10.0 10.00 1.39 37.08) = 99.640% kept T HB2 PHE 34 - HD3 LYS+ 20 13.03 +/- 1.15 0.860% * 21.0355% (0.61 1.0 10.00 0.70 0.42) = 0.290% kept HG2 PRO 112 - HD3 LYS+ 113 8.33 +/- 1.56 13.071% * 0.3115% (0.03 1.0 1.00 1.99 4.33) = 0.065% HB2 ASP- 25 - HD3 LYS+ 20 11.88 +/- 2.64 2.008% * 0.0757% (0.77 1.0 1.00 0.02 0.02) = 0.002% T HB2 PHE 34 - HD3 LYS+ 113 23.32 +/- 7.55 0.328% * 0.1754% (0.18 1.0 10.00 0.02 0.02) = 0.001% HE3 LYS+ 20 - HD3 LYS+ 113 20.68 +/- 7.03 1.137% * 0.0229% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 25 - HD3 LYS+ 113 17.16 +/- 5.61 0.849% * 0.0221% (0.23 1.0 1.00 0.02 0.02) = 0.000% HG2 MET 118 - HD3 LYS+ 20 23.63 +/- 7.73 0.353% * 0.0508% (0.52 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HD3 LYS+ 20 15.92 +/- 5.24 1.150% * 0.0107% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG2 MET 118 - HD3 LYS+ 113 14.17 +/- 2.02 0.743% * 0.0148% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 3568 (9.53, 1.94, 32.81 ppm): 5 chemical-shift based assignments, quality = 0.245, support = 2.7, residual support = 4.85: HE1 TRP 51 - HB3 LYS+ 55 4.46 +/- 3.29 69.752% * 98.7941% (0.25 2.70 4.86) = 99.892% kept HE1 TRP 51 - HB2 PRO 116 17.10 +/- 6.53 17.754% * 0.1773% (0.06 0.02 0.02) = 0.046% HE1 TRP 51 - HB2 PRO 35 21.22 +/- 1.50 4.436% * 0.5776% (0.19 0.02 0.02) = 0.037% HE1 TRP 51 - HB VAL 13 18.18 +/- 5.29 3.688% * 0.3080% (0.10 0.02 0.02) = 0.016% HE1 TRP 51 - HB2 GLU- 75 21.24 +/- 2.58 4.369% * 0.1431% (0.05 0.02 0.02) = 0.009% Reference assignment not found: HE1 TRP 51 - HB3 PRO 59 Distance limit 4.31 A violated in 6 structures by 1.43 A, kept. Peak 3569 (9.53, 1.78, 32.81 ppm): 2 chemical-shift based assignments, quality = 0.0876, support = 0.02, residual support = 0.02: HE1 TRP 51 - HB3 LYS+ 63 11.52 +/- 2.56 61.390% * 64.7972% (0.10 0.02 0.02) = 74.533% kept HE1 TRP 51 - HB2 LYS+ 117 17.44 +/- 7.09 38.610% * 35.2028% (0.05 0.02 0.02) = 25.467% kept Reference assignment not found: HE1 TRP 51 - HB2 PRO 59 Distance limit 4.47 A violated in 19 structures by 5.74 A, eliminated. Peak unassigned. Peak 3570 (7.41, 1.79, 32.50 ppm): 2 chemical-shift based assignments, quality = 0.508, support = 5.15, residual support = 24.7: * HN GLU- 64 - HB3 LYS+ 63 2.97 +/- 0.66 62.670% * 67.4322% (0.50 5.86 29.81) = 77.659% kept HN THR 61 - HB3 LYS+ 63 4.11 +/- 1.34 37.330% * 32.5678% (0.54 2.64 6.80) = 22.341% kept Distance limit 4.05 A violated in 0 structures by 0.01 A, kept. Peak 3571 (7.92, 2.28, 33.13 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HN LYS+ 44 - HB2 LYS+ 44 Peak unassigned. Peak 3572 (8.24, 1.83, 32.48 ppm): 33 chemical-shift based assignments, quality = 0.295, support = 2.61, residual support = 15.6: * O HN VAL 105 - HB2 PRO 104 4.16 +/- 0.39 30.914% * 38.8308% (0.06 10.0 2.94 14.37) = 70.096% kept HN GLY 58 - HB2 PRO 59 6.47 +/- 0.57 9.031% * 52.5029% (0.89 1.0 1.93 19.90) = 27.688% kept HN THR 106 - HB2 PRO 104 6.51 +/- 0.60 8.821% * 2.5269% (0.08 1.0 1.02 0.02) = 1.301% kept HN SER 49 - HB3 LYS+ 63 11.23 +/- 1.68 4.190% * 0.8031% (0.22 1.0 0.12 0.02) = 0.196% kept HN THR 106 - HB2 PRO 59 15.69 +/- 5.88 8.443% * 0.2875% (0.47 1.0 0.02 0.02) = 0.142% kept HN LEU 67 - HB2 PRO 59 11.94 +/- 2.78 4.265% * 0.5417% (0.88 1.0 0.02 0.02) = 0.135% kept HN SER 49 - HB2 PRO 59 11.29 +/- 2.73 4.115% * 0.5170% (0.84 1.0 0.02 0.02) = 0.124% kept HN GLU- 45 - HB3 LYS+ 63 10.13 +/- 1.66 3.220% * 0.4733% (0.05 1.0 0.29 0.02) = 0.089% HN ASP- 115 - HB2 PRO 59 16.86 +/- 8.48 5.973% * 0.2450% (0.40 1.0 0.02 0.02) = 0.085% HN GLY 58 - HB3 LYS+ 63 10.88 +/- 2.32 3.392% * 0.1450% (0.24 1.0 0.02 0.02) = 0.029% HN VAL 105 - HB2 PRO 59 13.98 +/- 5.71 2.047% * 0.2247% (0.37 1.0 0.02 0.02) = 0.027% HN LEU 67 - HB3 LYS+ 63 10.75 +/- 1.07 2.020% * 0.1441% (0.24 1.0 0.02 0.02) = 0.017% HN GLY 58 - HB2 PRO 104 14.83 +/- 4.12 1.794% * 0.0942% (0.15 1.0 0.02 0.02) = 0.010% HN GLU- 45 - HB2 PRO 59 12.91 +/- 1.90 1.306% * 0.1217% (0.20 1.0 0.02 0.02) = 0.009% HN GLU- 12 - HB2 PRO 59 23.06 +/- 3.61 0.241% * 0.5170% (0.84 1.0 0.02 0.02) = 0.007% HN LYS+ 81 - HB2 PRO 59 23.55 +/- 2.61 0.207% * 0.5417% (0.88 1.0 0.02 0.02) = 0.007% HN VAL 94 - HB2 PRO 104 24.65 +/- 6.15 2.568% * 0.0423% (0.07 1.0 0.02 0.02) = 0.006% HN ASP- 115 - HB2 PRO 104 16.49 +/- 4.52 1.666% * 0.0423% (0.07 1.0 0.02 0.02) = 0.004% HN LEU 67 - HB2 PRO 104 17.86 +/- 3.50 0.661% * 0.0936% (0.15 1.0 0.02 0.02) = 0.004% HN ASP- 115 - HB3 LYS+ 63 20.52 +/- 7.81 0.927% * 0.0652% (0.11 1.0 0.02 0.02) = 0.004% HN VAL 94 - HB2 PRO 59 23.53 +/- 2.28 0.213% * 0.2450% (0.40 1.0 0.02 0.02) = 0.003% HN SER 49 - HB2 PRO 104 20.17 +/- 4.45 0.523% * 0.0893% (0.15 1.0 0.02 0.02) = 0.003% HN VAL 105 - HB3 LYS+ 63 17.76 +/- 5.22 0.677% * 0.0598% (0.10 1.0 0.02 0.02) = 0.002% HN ALA 11 - HB2 PRO 59 23.72 +/- 4.71 0.254% * 0.1520% (0.25 1.0 0.02 0.02) = 0.002% HN THR 106 - HB3 LYS+ 63 19.69 +/- 4.82 0.403% * 0.0765% (0.12 1.0 0.02 0.02) = 0.002% HN LYS+ 81 - HB3 LYS+ 63 22.16 +/- 1.61 0.212% * 0.1441% (0.24 1.0 0.02 0.02) = 0.002% HN GLU- 12 - HB2 PRO 104 24.59 +/- 6.16 0.325% * 0.0893% (0.15 1.0 0.02 0.02) = 0.002% HN GLU- 12 - HB3 LYS+ 63 25.91 +/- 3.03 0.158% * 0.1375% (0.22 1.0 0.02 0.02) = 0.001% HN ALA 11 - HB2 PRO 104 24.30 +/- 7.61 0.644% * 0.0263% (0.04 1.0 0.02 0.02) = 0.001% HN LYS+ 81 - HB2 PRO 104 27.78 +/- 4.39 0.154% * 0.0936% (0.15 1.0 0.02 0.02) = 0.001% HN VAL 94 - HB3 LYS+ 63 24.89 +/- 2.40 0.164% * 0.0652% (0.11 1.0 0.02 0.02) = 0.001% HN GLU- 45 - HB2 PRO 104 21.64 +/- 3.76 0.314% * 0.0210% (0.03 1.0 0.02 0.02) = 0.000% HN ALA 11 - HB3 LYS+ 63 26.62 +/- 3.71 0.156% * 0.0404% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 3573 (8.42, 1.82, 32.48 ppm): 12 chemical-shift based assignments, quality = 0.52, support = 0.02, residual support = 0.02: HN LYS+ 117 - HB2 PRO 59 17.34 +/- 8.06 15.373% * 16.5654% (0.62 0.02 0.02) = 27.323% kept HN ARG+ 53 - HB2 PRO 59 11.69 +/- 2.61 16.345% * 15.1902% (0.57 0.02 0.02) = 26.640% kept HN CYS 123 - HB2 PRO 59 21.61 +/- 8.65 8.242% * 15.7051% (0.59 0.02 0.02) = 13.888% kept HN ARG+ 53 - HB3 LYS+ 63 15.80 +/- 3.30 8.605% * 13.0156% (0.49 0.02 0.02) = 12.016% kept HN LYS+ 117 - HB3 LYS+ 63 20.54 +/- 7.31 4.053% * 14.1940% (0.53 0.02 0.02) = 6.173% kept HN LEU 74 - HB2 PRO 59 15.81 +/- 3.19 10.509% * 3.8987% (0.15 0.02 0.02) = 4.396% kept HN LEU 74 - HB3 LYS+ 63 14.74 +/- 1.27 8.450% * 3.3406% (0.12 0.02 0.02) = 3.029% kept HN CYS 123 - HB3 LYS+ 63 25.25 +/- 7.61 2.056% * 13.4568% (0.50 0.02 0.02) = 2.968% kept HN LYS+ 117 - HB2 PRO 104 18.22 +/- 4.74 9.602% * 1.4945% (0.06 0.02 0.02) = 1.540% kept HN ARG+ 53 - HB2 PRO 104 17.48 +/- 5.20 9.694% * 1.3705% (0.05 0.02 0.02) = 1.425% kept HN CYS 123 - HB2 PRO 104 22.31 +/- 5.19 2.940% * 1.4169% (0.05 0.02 0.02) = 0.447% kept HN LEU 74 - HB2 PRO 104 19.54 +/- 2.94 4.132% * 0.3517% (0.01 0.02 0.02) = 0.156% kept Distance limit 4.08 A violated in 17 structures by 4.10 A, eliminated. Peak unassigned. Peak 3574 (4.28, 1.43, 32.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3575 (4.68, 1.95, 32.81 ppm): 30 chemical-shift based assignments, quality = 0.801, support = 2.96, residual support = 16.3: * O HA PRO 35 - HB2 PRO 35 2.45 +/- 0.21 77.914% * 98.8095% (0.80 10.0 2.96 16.34) = 99.992% kept HA GLN 16 - HB2 PRO 35 13.26 +/- 3.03 2.083% * 0.0343% (0.28 1.0 0.02 0.02) = 0.001% HA ASN 89 - HB2 PRO 35 15.50 +/- 3.52 0.582% * 0.1223% (0.99 1.0 0.02 0.02) = 0.001% HA GLN 16 - HB VAL 13 8.85 +/- 1.49 2.482% * 0.0208% (0.17 1.0 0.02 0.02) = 0.001% HA PRO 35 - HB2 PRO 116 24.97 +/-11.01 3.109% * 0.0130% (0.11 1.0 0.02 0.02) = 0.001% HA TYR 83 - HB2 PRO 35 16.11 +/- 1.38 0.310% * 0.1191% (0.97 1.0 0.02 0.02) = 0.000% HA ASN 89 - HB VAL 13 15.58 +/- 3.18 0.468% * 0.0741% (0.60 1.0 0.02 0.02) = 0.000% HA ASN 89 - HB2 PRO 116 26.00 +/-11.37 1.763% * 0.0160% (0.13 1.0 0.02 0.02) = 0.000% HA TYR 83 - HB2 GLU- 75 10.80 +/- 2.06 1.475% * 0.0177% (0.14 1.0 0.02 4.57) = 0.000% HA PRO 35 - HB3 LYS+ 55 20.91 +/- 2.91 0.277% * 0.0929% (0.75 1.0 0.02 0.02) = 0.000% HA LYS+ 120 - HB3 LYS+ 55 20.94 +/- 7.27 0.417% * 0.0565% (0.46 1.0 0.02 0.02) = 0.000% HA PRO 35 - HB VAL 13 18.36 +/- 3.78 0.369% * 0.0599% (0.49 1.0 0.02 0.02) = 0.000% HA VAL 99 - HB3 LYS+ 55 12.03 +/- 2.73 1.028% * 0.0203% (0.16 1.0 0.02 0.02) = 0.000% HA GLN 16 - HB3 LYS+ 55 13.37 +/- 2.53 0.641% * 0.0323% (0.26 1.0 0.02 0.02) = 0.000% HA LYS+ 120 - HB2 PRO 35 27.65 +/-11.39 0.322% * 0.0601% (0.49 1.0 0.02 0.02) = 0.000% HA TYR 83 - HB3 LYS+ 55 21.37 +/- 2.08 0.147% * 0.1120% (0.91 1.0 0.02 0.02) = 0.000% HA ASN 89 - HB3 LYS+ 55 22.53 +/- 2.82 0.136% * 0.1150% (0.93 1.0 0.02 0.02) = 0.000% HA LYS+ 120 - HB VAL 13 25.11 +/- 8.73 0.320% * 0.0364% (0.29 1.0 0.02 0.02) = 0.000% HA GLN 16 - HB2 PRO 116 20.55 +/- 8.17 2.454% * 0.0045% (0.04 1.0 0.02 0.02) = 0.000% HA LYS+ 120 - HB2 PRO 116 11.72 +/- 1.54 1.264% * 0.0079% (0.06 1.0 0.02 0.02) = 0.000% HA TYR 83 - HB VAL 13 22.28 +/- 2.92 0.136% * 0.0721% (0.58 1.0 0.02 0.02) = 0.000% HA TYR 83 - HB2 PRO 116 25.77 +/- 9.31 0.358% * 0.0156% (0.13 1.0 0.02 0.02) = 0.000% HA VAL 99 - HB2 PRO 35 19.73 +/- 1.54 0.176% * 0.0216% (0.18 1.0 0.02 0.02) = 0.000% HA PRO 35 - HB2 GLU- 75 18.59 +/- 1.46 0.197% * 0.0147% (0.12 1.0 0.02 0.02) = 0.000% HA ASN 89 - HB2 GLU- 75 23.29 +/- 3.81 0.124% * 0.0182% (0.15 1.0 0.02 0.02) = 0.000% HA VAL 99 - HB VAL 13 21.21 +/- 3.32 0.167% * 0.0131% (0.11 1.0 0.02 0.02) = 0.000% HA VAL 99 - HB2 GLU- 75 13.28 +/- 1.58 0.633% * 0.0032% (0.03 1.0 0.02 0.02) = 0.000% HA VAL 99 - HB2 PRO 116 19.57 +/- 5.70 0.473% * 0.0028% (0.02 1.0 0.02 0.02) = 0.000% HA GLN 16 - HB2 GLU- 75 22.66 +/- 1.98 0.111% * 0.0051% (0.04 1.0 0.02 0.02) = 0.000% HA LYS+ 120 - HB2 GLU- 75 31.91 +/- 7.99 0.060% * 0.0089% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 3577 (8.27, 2.26, 32.16 ppm): 15 chemical-shift based assignments, quality = 0.241, support = 0.542, residual support = 0.882: HN THR 106 - HB3 PRO 112 11.97 +/- 4.19 16.171% * 62.6980% (0.22 0.64 1.05) = 83.345% kept HN ASP- 28 - HB2 PRO 52 9.34 +/- 2.42 18.194% * 2.4906% (0.05 0.12 0.02) = 3.725% kept HN ASP- 115 - HB3 PRO 112 8.64 +/- 1.66 19.067% * 2.3348% (0.26 0.02 0.02) = 3.659% kept HN ASN 89 - HB VAL 80 13.40 +/- 1.94 5.102% * 7.3430% (0.81 0.02 0.02) = 3.079% kept HN ASP- 28 - HB3 PRO 112 15.81 +/- 5.25 4.810% * 3.7816% (0.42 0.02 0.02) = 1.495% kept HN ASN 89 - HB3 PRO 112 24.36 +/- 8.03 3.208% * 5.1616% (0.57 0.02 0.02) = 1.361% kept HN ASP- 28 - HB VAL 80 16.94 +/- 1.36 2.514% * 5.3797% (0.60 0.02 0.02) = 1.112% kept HN ALA 91 - HB VAL 80 14.01 +/- 2.38 4.604% * 2.0599% (0.23 0.02 0.02) = 0.780% kept HN ALA 91 - HB3 PRO 112 24.84 +/- 8.87 4.061% * 1.4479% (0.16 0.02 0.02) = 0.483% kept HN ASP- 115 - HB VAL 80 24.75 +/- 7.99 1.092% * 3.3215% (0.37 0.02 0.02) = 0.298% kept HN ASP- 115 - HB2 PRO 52 16.93 +/- 7.62 12.752% * 0.2572% (0.03 0.02 0.02) = 0.270% kept HN THR 106 - HB VAL 80 24.67 +/- 4.67 0.934% * 2.7805% (0.31 0.02 0.02) = 0.213% kept HN ASN 89 - HB2 PRO 52 19.70 +/- 2.93 1.854% * 0.5687% (0.06 0.02 0.02) = 0.087% HN THR 106 - HB2 PRO 52 17.34 +/- 4.26 3.974% * 0.2153% (0.02 0.02 0.02) = 0.070% HN ALA 91 - HB2 PRO 52 20.35 +/- 3.30 1.662% * 0.1595% (0.02 0.02 0.02) = 0.022% Distance limit 4.21 A violated in 14 structures by 2.11 A, kept. Peak 3578 (0.72, 2.35, 31.84 ppm): 20 chemical-shift based assignments, quality = 0.591, support = 2.78, residual support = 41.2: QG2 VAL 65 - HB2 GLU- 64 4.85 +/- 0.65 22.428% * 51.9558% (0.68 3.04 44.58) = 52.938% kept QG1 VAL 65 - HB2 GLU- 64 4.60 +/- 0.59 26.938% * 32.1661% (0.45 2.89 44.58) = 39.366% kept QG2 ILE 48 - HB2 GLU- 64 7.65 +/- 2.21 12.965% * 10.2388% (0.78 0.52 1.39) = 6.031% kept HG3 LYS+ 66 - HB2 GLU- 64 7.85 +/- 1.43 9.045% * 3.2011% (0.41 0.31 0.02) = 1.315% kept QG2 ILE 101 - HB2 GLU- 64 10.23 +/- 4.14 10.334% * 0.3873% (0.78 0.02 0.02) = 0.182% kept QD1 ILE 68 - HB2 GLU- 64 10.01 +/- 1.33 2.961% * 0.3797% (0.76 0.02 0.02) = 0.051% HG LEU 74 - HB2 GLU- 64 13.92 +/- 2.03 1.525% * 0.4958% (0.99 0.02 0.02) = 0.034% HG3 LYS+ 44 - HB2 GLU- 64 10.82 +/- 2.03 3.685% * 0.2043% (0.41 0.02 0.02) = 0.034% QG1 VAL 40 - HB2 GLU- 64 11.85 +/- 1.83 1.710% * 0.3979% (0.80 0.02 0.02) = 0.031% QG2 THR 96 - HB2 GLU- 64 16.77 +/- 1.54 0.541% * 0.3214% (0.64 0.02 0.02) = 0.008% QG2 THR 96 - HB3 PRO 86 9.73 +/- 1.82 3.698% * 0.0242% (0.05 0.02 0.02) = 0.004% QG2 ILE 101 - HB3 PRO 86 17.26 +/- 2.44 0.730% * 0.0291% (0.06 0.02 0.02) = 0.001% HG LEU 74 - HB3 PRO 86 17.58 +/- 1.95 0.488% * 0.0373% (0.07 0.02 0.02) = 0.001% QG1 VAL 40 - HB3 PRO 86 16.56 +/- 1.16 0.564% * 0.0299% (0.06 0.02 0.02) = 0.001% QD1 ILE 68 - HB3 PRO 86 17.18 +/- 1.31 0.509% * 0.0286% (0.06 0.02 0.02) = 0.001% QG2 ILE 48 - HB3 PRO 86 19.55 +/- 2.91 0.435% * 0.0294% (0.06 0.02 0.02) = 0.001% QG2 VAL 65 - HB3 PRO 86 18.56 +/- 2.64 0.495% * 0.0257% (0.05 0.02 0.02) = 0.001% QG1 VAL 65 - HB3 PRO 86 19.21 +/- 2.56 0.409% * 0.0168% (0.03 0.02 0.02) = 0.000% HG3 LYS+ 44 - HB3 PRO 86 20.21 +/- 1.95 0.328% * 0.0154% (0.03 0.02 0.02) = 0.000% HG3 LYS+ 66 - HB3 PRO 86 23.21 +/- 2.35 0.212% * 0.0154% (0.03 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.05 A, kept. Peak 3579 (0.91, 2.35, 31.84 ppm): 24 chemical-shift based assignments, quality = 0.0661, support = 4.13, residual support = 31.7: QG2 VAL 87 - HB3 PRO 86 3.54 +/- 0.69 47.223% * 56.7641% (0.05 4.28 32.91) = 96.293% kept QD1 LEU 17 - HB3 PRO 86 9.12 +/- 2.79 10.750% * 2.5819% (0.03 0.39 0.02) = 0.997% kept QG1 VAL 47 - HB2 GLU- 64 8.12 +/- 1.69 6.424% * 3.9192% (0.76 0.02 0.02) = 0.904% kept QD1 LEU 67 - HB2 GLU- 64 9.94 +/- 1.38 2.936% * 4.2835% (0.83 0.02 0.02) = 0.452% kept HG12 ILE 68 - HB2 GLU- 64 12.39 +/- 1.72 1.656% * 3.3175% (0.64 0.02 0.02) = 0.197% kept HG3 LYS+ 110 - HB2 GLU- 64 18.07 +/- 6.19 1.269% * 3.7239% (0.72 0.02 0.02) = 0.170% kept QG2 VAL 40 - HB2 GLU- 64 13.60 +/- 1.51 1.341% * 3.5227% (0.68 0.02 0.02) = 0.170% kept QG2 VAL 105 - HB2 GLU- 64 13.51 +/- 5.46 2.173% * 1.9247% (0.37 0.02 0.02) = 0.150% kept QG1 VAL 105 - HB2 GLU- 64 13.18 +/- 5.33 2.422% * 1.5828% (0.31 0.02 0.02) = 0.138% kept HG3 LYS+ 117 - HB2 GLU- 64 19.94 +/- 6.87 0.697% * 4.5992% (0.89 0.02 0.02) = 0.115% kept HG3 LYS+ 117 - HB3 PRO 86 23.88 +/-11.64 8.864% * 0.3460% (0.07 0.02 0.02) = 0.110% kept QG2 VAL 80 - HB2 GLU- 64 17.95 +/- 1.65 0.497% * 4.2835% (0.83 0.02 0.02) = 0.076% QD1 LEU 17 - HB2 GLU- 64 15.12 +/- 2.35 0.859% * 1.7493% (0.34 0.02 0.02) = 0.054% QG1 VAL 80 - HB2 GLU- 64 15.71 +/- 1.64 0.782% * 1.7493% (0.34 0.02 0.02) = 0.049% QG2 VAL 87 - HB2 GLU- 64 22.69 +/- 2.53 0.243% * 3.5227% (0.68 0.02 0.02) = 0.031% QG2 VAL 80 - HB3 PRO 86 10.51 +/- 1.29 2.346% * 0.3223% (0.06 0.02 0.02) = 0.027% HG3 LYS+ 110 - HB3 PRO 86 24.85 +/- 7.69 1.132% * 0.2802% (0.05 0.02 0.02) = 0.011% QG1 VAL 105 - HB3 PRO 86 21.33 +/- 5.56 2.581% * 0.1191% (0.02 0.02 0.02) = 0.011% QG1 VAL 80 - HB3 PRO 86 11.28 +/- 1.71 1.878% * 0.1316% (0.03 0.02 0.02) = 0.009% QD1 LEU 67 - HB3 PRO 86 14.96 +/- 1.47 0.757% * 0.3223% (0.06 0.02 0.02) = 0.009% QG1 VAL 47 - HB3 PRO 86 14.88 +/- 2.37 0.809% * 0.2948% (0.06 0.02 0.02) = 0.009% QG2 VAL 40 - HB3 PRO 86 14.74 +/- 0.99 0.758% * 0.2650% (0.05 0.02 0.02) = 0.007% QG2 VAL 105 - HB3 PRO 86 21.44 +/- 5.41 1.220% * 0.1448% (0.03 0.02 0.02) = 0.006% HG12 ILE 68 - HB3 PRO 86 20.26 +/- 1.82 0.381% * 0.2496% (0.05 0.02 0.02) = 0.003% Distance limit 4.33 A violated in 0 structures by 0.01 A, kept. Peak 3581 (0.96, 2.06, 32.18 ppm): 21 chemical-shift based assignments, quality = 0.165, support = 2.85, residual support = 50.4: * O QG2 VAL 62 - HB VAL 62 2.12 +/- 0.01 81.260% * 93.1265% (0.16 10.0 2.86 50.56) = 99.653% kept QG2 VAL 73 - HB3 GLU- 75 6.20 +/- 1.09 4.682% * 5.4378% (0.35 1.0 0.55 0.15) = 0.335% kept QG2 VAL 99 - HB VAL 62 9.41 +/- 2.24 1.583% * 0.1630% (0.29 1.0 0.02 0.02) = 0.003% QG2 VAL 99 - HB3 GLU- 75 11.73 +/- 1.31 0.563% * 0.2848% (0.50 1.0 0.02 0.02) = 0.002% QG2 ILE 29 - HB VAL 62 11.70 +/- 1.74 0.806% * 0.1194% (0.21 1.0 0.02 0.02) = 0.001% QG2 VAL 73 - HB VAL 62 11.70 +/- 2.72 0.717% * 0.1130% (0.20 1.0 0.02 0.02) = 0.001% QG2 VAL 62 - HB3 GLU- 75 13.32 +/- 2.09 0.409% * 0.1627% (0.29 1.0 0.02 0.02) = 0.001% QG2 ILE 29 - HB3 GLU- 75 15.89 +/- 1.55 0.223% * 0.2086% (0.37 1.0 0.02 0.02) = 0.001% QG2 VAL 99 - HB3 GLU- 64 9.06 +/- 1.94 1.630% * 0.0222% (0.04 1.0 0.02 0.02) = 0.000% QG2 VAL 62 - HB3 GLU- 64 6.98 +/- 0.54 2.555% * 0.0127% (0.02 1.0 0.02 4.88) = 0.000% QD1 LEU 17 - HB3 GLU- 75 14.02 +/- 1.94 0.435% * 0.0640% (0.11 1.0 0.02 0.02) = 0.000% QD1 LEU 17 - HB VAL 62 12.58 +/- 3.07 0.624% * 0.0366% (0.06 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - HB VAL 62 16.54 +/- 3.16 0.257% * 0.0410% (0.07 1.0 0.02 0.02) = 0.000% QG2 VAL 73 - HB3 GLU- 64 12.16 +/- 1.78 0.595% * 0.0154% (0.03 1.0 0.02 0.02) = 0.000% QG2 VAL 105 - HB VAL 62 16.95 +/- 3.21 0.261% * 0.0326% (0.06 1.0 0.02 0.02) = 0.000% QG2 ILE 29 - HB3 GLU- 64 12.44 +/- 1.51 0.457% * 0.0163% (0.03 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - HB3 GLU- 75 21.09 +/- 1.92 0.091% * 0.0716% (0.13 1.0 0.02 0.02) = 0.000% QG2 VAL 105 - HB3 GLU- 64 13.33 +/- 5.05 1.401% * 0.0044% (0.01 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - HB3 GLU- 64 13.00 +/- 4.93 1.013% * 0.0056% (0.01 1.0 0.02 0.02) = 0.000% QG2 VAL 105 - HB3 GLU- 75 21.42 +/- 2.11 0.088% * 0.0569% (0.10 1.0 0.02 0.02) = 0.000% QD1 LEU 17 - HB3 GLU- 64 14.33 +/- 2.32 0.351% * 0.0050% (0.01 1.0 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 3582 (0.75, 2.06, 32.18 ppm): 21 chemical-shift based assignments, quality = 0.157, support = 2.09, residual support = 19.2: QG1 VAL 40 - HB3 GLU- 75 4.75 +/- 0.72 11.600% * 45.5477% (0.21 1.93 13.03) = 56.339% kept QG2 ILE 48 - HB VAL 62 6.00 +/- 1.13 7.972% * 24.3576% (0.13 1.66 20.81) = 20.705% kept QG2 VAL 65 - HB3 GLU- 64 4.07 +/- 0.53 17.660% * 8.9474% (0.02 3.80 44.58) = 16.850% kept QD1 ILE 68 - HB3 GLU- 75 9.13 +/- 1.12 1.671% * 12.4741% (0.23 0.48 0.02) = 2.223% kept HG3 LYS+ 66 - HB3 GLU- 64 7.56 +/- 1.48 4.958% * 2.4701% (0.03 0.69 0.02) = 1.306% kept QG2 ILE 48 - HB3 GLU- 64 6.96 +/- 1.78 7.736% * 0.8072% (0.02 0.40 1.39) = 0.666% kept HG3 LYS+ 66 - HB VAL 62 6.91 +/- 3.04 11.776% * 0.5269% (0.23 0.02 0.02) = 0.662% kept HG3 LYS+ 44 - HB VAL 62 6.61 +/- 2.61 7.568% * 0.5269% (0.23 0.02 1.13) = 0.425% kept QG2 VAL 65 - HB VAL 62 6.46 +/- 1.65 8.836% * 0.3462% (0.15 0.02 0.16) = 0.326% kept HG3 LYS+ 44 - HB3 GLU- 75 10.22 +/- 1.81 1.752% * 0.9204% (0.41 0.02 0.02) = 0.172% kept HG3 LYS+ 66 - HB3 GLU- 75 11.76 +/- 1.63 0.773% * 0.9204% (0.41 0.02 0.02) = 0.076% QG1 VAL 40 - HB VAL 62 8.69 +/- 2.51 2.325% * 0.2705% (0.12 0.02 0.02) = 0.067% QG2 VAL 65 - HB3 GLU- 75 13.16 +/- 2.68 0.993% * 0.6047% (0.27 0.02 0.02) = 0.064% QD1 ILE 68 - HB VAL 62 10.39 +/- 2.61 1.452% * 0.2950% (0.13 0.02 0.02) = 0.046% HG3 LYS+ 44 - HB3 GLU- 64 10.31 +/- 2.07 3.691% * 0.0717% (0.03 0.02 0.02) = 0.028% QG2 ILE 48 - HB3 GLU- 75 16.55 +/- 1.84 0.243% * 0.5136% (0.23 0.02 0.02) = 0.013% QG2 ILE 101 - HB3 GLU- 64 9.76 +/- 3.90 5.868% * 0.0152% (0.01 0.02 0.02) = 0.010% QG2 ILE 101 - HB VAL 62 12.55 +/- 2.42 0.672% * 0.1119% (0.05 0.02 0.02) = 0.008% QG2 ILE 101 - HB3 GLU- 75 15.91 +/- 1.34 0.300% * 0.1955% (0.09 0.02 0.02) = 0.006% QD1 ILE 68 - HB3 GLU- 64 9.74 +/- 1.07 1.304% * 0.0401% (0.02 0.02 0.02) = 0.006% QG1 VAL 40 - HB3 GLU- 64 11.57 +/- 1.68 0.852% * 0.0368% (0.02 0.02 0.02) = 0.003% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 3583 (1.19, 1.44, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3584 (0.72, 1.63, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3585 (0.55, 1.63, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3586 (0.55, 1.44, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3587 (0.36, 1.63, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3588 (0.36, 1.44, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3589 (1.19, 1.63, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3590 (1.63, 1.63, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3591 (1.63, 1.44, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3592 (1.44, 1.63, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3593 (4.27, 1.63, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3594 (1.46, 1.61, 31.96 ppm): 11 chemical-shift based assignments, quality = 0.756, support = 5.61, residual support = 138.5: O HG3 PRO 52 - HB3 PRO 52 2.66 +/- 0.24 79.540% * 98.1705% (0.76 10.0 5.62 138.80) = 99.774% kept HG3 LYS+ 55 - HB3 PRO 52 6.03 +/- 1.41 13.421% * 1.2833% (0.13 1.0 1.56 6.52) = 0.220% kept HG2 PRO 59 - HB3 PRO 52 11.30 +/- 1.95 1.757% * 0.1006% (0.78 1.0 0.02 0.02) = 0.002% HG13 ILE 48 - HB3 PRO 52 11.54 +/- 1.44 1.166% * 0.1063% (0.82 1.0 0.02 0.02) = 0.002% HG3 LYS+ 60 - HB3 PRO 52 14.01 +/- 2.01 0.674% * 0.1006% (0.78 1.0 0.02 0.02) = 0.001% HG3 LYS+ 113 - HB3 PRO 52 16.08 +/- 7.06 1.645% * 0.0210% (0.16 1.0 0.02 0.02) = 0.000% HB3 LEU 67 - HB3 PRO 52 17.38 +/- 1.13 0.311% * 0.0922% (0.71 1.0 0.02 0.02) = 0.000% HB3 LYS+ 44 - HB3 PRO 52 16.64 +/- 1.36 0.363% * 0.0363% (0.28 1.0 0.02 0.02) = 0.000% HG3 ARG+ 22 - HB3 PRO 52 14.17 +/- 1.95 0.680% * 0.0164% (0.13 1.0 0.02 0.02) = 0.000% HG LEU 90 - HB3 PRO 52 20.82 +/- 3.74 0.248% * 0.0399% (0.31 1.0 0.02 0.02) = 0.000% QB ALA 70 - HB3 PRO 52 20.54 +/- 1.22 0.195% * 0.0328% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 3595 (4.29, 1.61, 31.95 ppm): 15 chemical-shift based assignments, quality = 0.408, support = 5.26, residual support = 138.4: O HA PRO 52 - HB3 PRO 52 2.71 +/- 0.09 63.203% * 97.4723% (0.41 10.0 5.27 138.80) = 99.734% kept HA GLU- 56 - HB3 PRO 52 7.91 +/- 2.24 14.342% * 0.9192% (0.23 1.0 0.33 0.02) = 0.213% kept HA VAL 122 - HB3 PRO 52 18.27 +/- 9.09 11.412% * 0.1454% (0.61 1.0 0.02 0.10) = 0.027% HA THR 106 - HB3 PRO 52 15.96 +/- 4.46 3.151% * 0.1985% (0.83 1.0 0.02 0.02) = 0.010% HA ILE 29 - HB3 PRO 52 7.61 +/- 1.45 4.087% * 0.0975% (0.41 1.0 0.02 22.18) = 0.006% HB3 CYS 121 - HB3 PRO 52 19.50 +/- 8.72 1.227% * 0.1894% (0.79 1.0 0.02 0.02) = 0.004% HA CYS 121 - HB3 PRO 52 19.87 +/- 8.38 0.985% * 0.1998% (0.84 1.0 0.02 0.02) = 0.003% HA LEU 90 - HB3 PRO 52 20.79 +/- 3.24 0.190% * 0.1603% (0.67 1.0 0.02 0.02) = 0.000% HA VAL 94 - HB3 PRO 52 17.73 +/- 1.49 0.247% * 0.1054% (0.44 1.0 0.02 0.02) = 0.000% HA ASP- 36 - HB3 PRO 52 22.64 +/- 1.44 0.113% * 0.1894% (0.79 1.0 0.02 0.02) = 0.000% HA SER 85 - HB3 PRO 52 20.54 +/- 2.13 0.173% * 0.0975% (0.41 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HB3 PRO 52 20.09 +/- 1.52 0.166% * 0.0975% (0.41 1.0 0.02 0.02) = 0.000% HA ALA 93 - HB3 PRO 52 20.09 +/- 2.78 0.235% * 0.0618% (0.26 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HB3 PRO 52 16.14 +/- 1.90 0.378% * 0.0351% (0.15 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HB3 PRO 52 24.37 +/- 1.51 0.092% * 0.0309% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 3596 (4.59, 1.71, 32.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3597 (1.45, 1.70, 32.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3598 (3.61, 2.18, 32.19 ppm): 6 chemical-shift based assignments, quality = 0.268, support = 4.66, residual support = 52.4: * O HD2 PRO 104 - HB3 PRO 104 3.95 +/- 0.21 81.823% * 98.9666% (0.27 10.0 1.00 4.67 52.38) = 99.957% kept HD2 PRO 112 - HB3 PRO 104 11.37 +/- 4.63 14.984% * 0.2015% (0.55 1.0 1.00 0.02 0.02) = 0.037% T HD2 PRO 112 - HB3 GLU- 75 25.33 +/- 4.27 0.381% * 0.4406% (0.12 1.0 10.00 0.02 0.02) = 0.002% HD2 PRO 31 - HB3 PRO 104 21.26 +/- 5.63 1.886% * 0.0549% (0.15 1.0 1.00 0.02 0.02) = 0.001% T HD2 PRO 104 - HB3 GLU- 75 23.74 +/- 2.51 0.431% * 0.2164% (0.06 1.0 10.00 0.02 0.02) = 0.001% T HD2 PRO 31 - HB3 GLU- 75 23.69 +/- 2.52 0.494% * 0.1201% (0.03 1.0 10.00 0.02 0.02) = 0.001% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 3599 (3.76, 1.85, 32.26 ppm): 6 chemical-shift based assignments, quality = 0.501, support = 5.07, residual support = 52.4: * O HD3 PRO 104 - HB2 PRO 104 4.05 +/- 0.11 78.818% * 99.8934% (0.50 10.0 5.07 52.38) = 99.995% kept HD3 PRO 104 - HB2 PRO 59 13.69 +/- 5.65 13.437% * 0.0242% (0.12 1.0 0.02 0.02) = 0.004% HA LEU 43 - HB2 PRO 104 21.43 +/- 3.81 0.760% * 0.0491% (0.25 1.0 0.02 0.02) = 0.000% HA LEU 43 - HB3 ARG+ 84 12.00 +/- 1.93 4.301% * 0.0071% (0.04 1.0 0.02 0.02) = 0.000% HA LEU 43 - HB2 PRO 59 14.53 +/- 2.19 2.302% * 0.0119% (0.06 1.0 0.02 0.02) = 0.000% HD3 PRO 104 - HB3 ARG+ 84 26.06 +/- 3.33 0.383% * 0.0144% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.01 A, kept. Peak 3600 (7.34, 7.37, 32.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3601 (7.34, 7.31, 32.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3602 (2.58, 2.58, 32.91 ppm): 1 diagonal assignment: * HB3 PRO 35 - HB3 PRO 35 (0.79) kept Peak 3603 (1.96, 2.58, 32.91 ppm): 14 chemical-shift based assignments, quality = 0.827, support = 3.0, residual support = 16.3: O HB2 PRO 35 - HB3 PRO 35 1.75 +/- 0.00 96.391% * 98.8128% (0.83 10.0 1.00 3.00 16.34) = 99.996% kept T HG2 PRO 112 - HB3 PRO 35 24.62 +/- 8.24 0.622% * 0.4108% (0.34 1.0 10.00 0.02 0.02) = 0.003% HG3 PRO 116 - HB3 PRO 35 24.98 +/-10.02 0.569% * 0.0997% (0.83 1.0 1.00 0.02 0.02) = 0.001% HB2 PRO 116 - HB3 PRO 35 25.21 +/-10.88 1.434% * 0.0340% (0.28 1.0 1.00 0.02 0.02) = 0.001% HB VAL 13 - HB3 PRO 35 19.63 +/- 4.06 0.124% * 0.0995% (0.83 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 31 - HB3 PRO 35 17.79 +/- 0.66 0.094% * 0.0865% (0.72 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 55 - HB3 PRO 35 21.18 +/- 3.00 0.089% * 0.0833% (0.70 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 109 - HB3 PRO 35 28.26 +/- 6.95 0.064% * 0.0962% (0.81 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 75 - HB3 PRO 35 18.69 +/- 1.53 0.086% * 0.0645% (0.54 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 86 - HB3 PRO 35 15.83 +/- 3.82 0.216% * 0.0249% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 56 - HB3 PRO 35 23.04 +/- 4.92 0.109% * 0.0410% (0.34 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 10 - HB3 PRO 35 19.79 +/- 4.07 0.130% * 0.0340% (0.28 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HB3 PRO 35 22.53 +/- 1.51 0.048% * 0.0605% (0.51 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HB3 PRO 35 30.21 +/- 4.44 0.024% * 0.0525% (0.44 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 3605 (2.32, 2.32, 32.16 ppm): 2 diagonal assignments: * HB3 PRO 86 - HB3 PRO 86 (0.99) kept HB3 PRO 116 - HB3 PRO 116 (0.08) kept Peak 3606 (1.94, 1.94, 31.84 ppm): 1 diagonal assignment: HB2 GLU- 75 - HB2 GLU- 75 (0.78) kept Reference assignment not found: HB3 GLU- 75 - HB3 GLU- 75 Peak 3607 (1.96, 2.32, 32.25 ppm): 28 chemical-shift based assignments, quality = 0.225, support = 4.3, residual support = 26.2: O HB2 PRO 86 - HB3 PRO 86 1.75 +/- 0.00 39.053% * 33.7167% (0.22 10.0 4.38 30.28) = 48.064% kept O HG3 PRO 116 - HB3 PRO 116 2.38 +/- 0.18 16.167% * 48.2403% (0.32 10.0 3.66 22.41) = 28.467% kept * O HB2 PRO 116 - HB3 PRO 116 1.75 +/- 0.00 39.053% * 16.4552% (0.11 10.0 4.90 22.41) = 23.457% kept HG3 PRO 116 - HB3 PRO 86 24.24 +/-10.63 0.688% * 0.1352% (0.90 1.0 0.02 0.02) = 0.003% HG3 PRO 31 - HB3 PRO 86 12.99 +/- 6.32 0.427% * 0.1173% (0.78 1.0 0.02 0.02) = 0.002% HB3 GLU- 56 - HB3 PRO 116 17.35 +/- 9.18 1.618% * 0.0198% (0.13 1.0 0.02 0.02) = 0.001% HB2 GLU- 10 - HB3 PRO 86 12.51 +/- 6.79 0.650% * 0.0461% (0.31 1.0 0.02 0.02) = 0.001% HB2 PRO 35 - HB3 PRO 86 16.17 +/- 3.80 0.096% * 0.1340% (0.89 1.0 0.02 0.02) = 0.000% HB3 GLU- 109 - HB3 PRO 116 15.61 +/- 3.79 0.255% * 0.0466% (0.31 1.0 0.02 0.02) = 0.000% HB VAL 13 - HB3 PRO 86 16.85 +/- 4.32 0.081% * 0.1349% (0.90 1.0 0.02 0.02) = 0.000% HB2 PRO 116 - HB3 PRO 86 24.77 +/-11.26 0.222% * 0.0461% (0.31 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 PRO 116 11.10 +/- 2.86 0.461% * 0.0199% (0.13 1.0 0.02 0.02) = 0.000% HB3 LYS+ 55 - HB3 PRO 116 17.03 +/- 7.03 0.211% * 0.0403% (0.27 1.0 0.02 0.02) = 0.000% HB3 GLU- 109 - HB3 PRO 86 24.68 +/- 7.23 0.054% * 0.1305% (0.87 1.0 0.02 0.02) = 0.000% HB2 PRO 35 - HB3 PRO 116 25.55 +/-10.62 0.122% * 0.0478% (0.32 1.0 0.02 0.02) = 0.000% HB2 PRO 86 - HB3 PRO 116 24.93 +/-10.78 0.317% * 0.0120% (0.08 1.0 0.02 0.02) = 0.000% HB VAL 13 - HB3 PRO 116 23.91 +/- 9.07 0.075% * 0.0481% (0.32 1.0 0.02 0.02) = 0.000% HG3 PRO 104 - HB3 PRO 116 17.72 +/- 5.07 0.130% * 0.0254% (0.17 1.0 0.02 0.02) = 0.000% HB3 LYS+ 55 - HB3 PRO 86 22.06 +/- 3.89 0.029% * 0.1129% (0.75 1.0 0.02 0.02) = 0.000% HB2 GLU- 75 - HB3 PRO 86 20.92 +/- 2.13 0.026% * 0.0875% (0.58 1.0 0.02 0.02) = 0.000% HG3 PRO 31 - HB3 PRO 116 22.64 +/- 8.21 0.054% * 0.0418% (0.28 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 PRO 86 23.40 +/- 6.96 0.036% * 0.0557% (0.37 1.0 0.02 0.02) = 0.000% HG3 PRO 104 - HB3 PRO 86 26.49 +/- 5.47 0.027% * 0.0711% (0.47 1.0 0.02 0.02) = 0.000% HB VAL 73 - HB3 PRO 86 23.01 +/- 1.87 0.019% * 0.0820% (0.55 1.0 0.02 0.02) = 0.000% HB2 GLU- 10 - HB3 PRO 116 24.92 +/-10.28 0.072% * 0.0165% (0.11 1.0 0.02 0.02) = 0.000% HB3 GLU- 56 - HB3 PRO 86 24.82 +/- 3.41 0.018% * 0.0556% (0.37 1.0 0.02 0.02) = 0.000% HB VAL 73 - HB3 PRO 116 25.04 +/- 5.28 0.022% * 0.0293% (0.19 1.0 0.02 0.02) = 0.000% HB2 GLU- 75 - HB3 PRO 116 28.00 +/- 6.65 0.017% * 0.0312% (0.21 1.0 0.02 0.02) = 0.000% Distance limit 2.43 A violated in 0 structures by 0.00 A, kept. Peak 3608 (2.36, 2.36, 34.32 ppm): 1 diagonal assignment: HB2 LYS+ 78 - HB2 LYS+ 78 (0.10) kept Peak 3609 (9.04, 2.40, 34.10 ppm): 2 chemical-shift based assignments, quality = 0.669, support = 5.33, residual support = 28.8: * HN THR 79 - HB2 LYS+ 78 3.72 +/- 0.45 99.386% * 99.6455% (0.67 5.33 28.84) = 99.998% kept HN GLY 30 - HB2 LYS+ 78 21.10 +/- 1.40 0.614% * 0.3545% (0.63 0.02 0.02) = 0.002% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 3610 (7.59, 2.40, 34.10 ppm): 6 chemical-shift based assignments, quality = 0.634, support = 5.73, residual support = 48.1: * O HN LYS+ 78 - HB2 LYS+ 78 2.40 +/- 0.27 99.131% * 99.7575% (0.63 10.0 5.73 48.06) = 100.000% kept HD21 ASN 15 - HB2 LYS+ 78 24.62 +/- 1.90 0.107% * 0.1090% (0.69 1.0 0.02 0.02) = 0.000% HN VAL 65 - HB2 LYS+ 78 16.98 +/- 1.62 0.343% * 0.0277% (0.18 1.0 0.02 0.02) = 0.000% HN ASP- 25 - HB2 LYS+ 78 23.57 +/- 1.24 0.120% * 0.0585% (0.37 1.0 0.02 0.02) = 0.000% HD22 ASN 119 - HB2 LYS+ 78 30.26 +/-10.17 0.175% * 0.0277% (0.18 1.0 0.02 0.02) = 0.000% HD21 ASN 57 - HB2 LYS+ 78 24.48 +/- 3.41 0.124% * 0.0195% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 3611 (6.71, 2.40, 34.10 ppm): 1 chemical-shift based assignment, quality = 0.197, support = 1.2, residual support = 4.81: * T QE TYR 83 - HB2 LYS+ 78 3.86 +/- 1.04 100.000% *100.0000% (0.20 10.00 1.20 4.81) = 100.000% kept Distance limit 4.54 A violated in 1 structures by 0.20 A, kept. Peak 3612 (4.56, 2.40, 34.10 ppm): 4 chemical-shift based assignments, quality = 0.514, support = 4.15, residual support = 48.1: * O HA LYS+ 78 - HB2 LYS+ 78 2.97 +/- 0.10 96.379% * 99.8182% (0.51 10.0 4.15 48.06) = 99.998% kept HA LYS+ 72 - HB2 LYS+ 78 10.11 +/- 1.23 2.988% * 0.0343% (0.18 1.0 0.02 0.02) = 0.001% HA LEU 17 - HB2 LYS+ 78 18.05 +/- 1.40 0.464% * 0.1051% (0.54 1.0 0.02 0.02) = 0.001% HA ALA 103 - HB2 LYS+ 78 25.15 +/- 1.76 0.169% * 0.0424% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 3613 (2.40, 2.40, 34.10 ppm): 1 diagonal assignment: * HB2 LYS+ 78 - HB2 LYS+ 78 (0.46) kept Peak 3614 (7.36, 2.24, 33.78 ppm): 16 chemical-shift based assignments, quality = 0.651, support = 1.85, residual support = 34.8: * O HE22 GLN 102 - HG3 GLN 102 3.34 +/- 0.27 51.631% * 99.2354% (0.65 10.0 1.85 34.82) = 99.913% kept QE PHE 34 - HG3 GLN 16 7.63 +/- 1.50 7.758% * 0.3222% (0.22 1.0 0.18 0.02) = 0.049% HE22 GLN 102 - HG3 GLN 16 18.63 +/- 4.52 9.172% * 0.1490% (0.90 1.0 0.02 0.02) = 0.027% HZ2 TRP 51 - HG3 GLN 102 8.76 +/- 2.65 8.711% * 0.0259% (0.16 1.0 0.02 0.02) = 0.004% HZ PHE 34 - HG3 GLN 16 8.47 +/- 1.54 4.572% * 0.0359% (0.22 1.0 0.02 0.02) = 0.003% HZ2 TRP 51 - HG3 GLN 16 13.74 +/- 2.51 1.222% * 0.0359% (0.22 1.0 0.02 0.51) = 0.001% QE PHE 34 - HG3 MET 97 7.26 +/- 1.37 6.486% * 0.0060% (0.04 1.0 0.02 0.02) = 0.001% HZ PHE 34 - HG3 MET 97 8.75 +/- 1.61 4.348% * 0.0060% (0.04 1.0 0.02 0.02) = 0.001% HE22 GLN 102 - HG3 MET 97 14.40 +/- 2.72 0.924% * 0.0250% (0.15 1.0 0.02 0.02) = 0.000% HE22 GLN 102 - HG3 MET 126 29.37 +/- 8.10 0.320% * 0.0584% (0.35 1.0 0.02 0.02) = 0.000% HZ2 TRP 51 - HG3 MET 97 11.48 +/- 2.42 2.613% * 0.0060% (0.04 1.0 0.02 0.02) = 0.000% QE PHE 34 - HG3 GLN 102 16.77 +/- 1.89 0.465% * 0.0259% (0.16 1.0 0.02 0.02) = 0.000% HZ2 TRP 51 - HG3 MET 126 27.63 +/- 9.10 0.754% * 0.0141% (0.09 1.0 0.02 0.02) = 0.000% HZ PHE 34 - HG3 GLN 102 17.96 +/- 2.32 0.393% * 0.0259% (0.16 1.0 0.02 0.02) = 0.000% QE PHE 34 - HG3 MET 126 27.42 +/- 8.49 0.331% * 0.0141% (0.09 1.0 0.02 0.02) = 0.000% HZ PHE 34 - HG3 MET 126 30.42 +/- 9.36 0.299% * 0.0141% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 3616 (7.36, 2.11, 33.78 ppm): 4 chemical-shift based assignments, quality = 0.174, support = 0.02, residual support = 0.0513: HE22 GLN 102 - HG2 GLN 16 19.40 +/- 4.75 13.523% * 58.0204% (0.32 0.02 0.02) = 39.334% kept QE PHE 34 - HG2 GLN 16 8.20 +/- 1.37 45.268% * 13.9932% (0.08 0.02 0.02) = 31.757% kept HZ PHE 34 - HG2 GLN 16 9.20 +/- 1.55 32.191% * 13.9932% (0.08 0.02 0.02) = 22.583% kept HZ2 TRP 51 - HG2 GLN 16 14.56 +/- 2.47 9.018% * 13.9932% (0.08 0.02 0.51) = 6.326% kept Distance limit 4.22 A violated in 18 structures by 3.15 A, eliminated. Peak unassigned. Peak 3617 (8.19, 2.11, 33.78 ppm): 5 chemical-shift based assignments, quality = 0.254, support = 4.25, residual support = 73.3: HN GLN 16 - HG2 GLN 16 3.53 +/- 0.71 71.327% * 91.9709% (0.25 4.31 74.46) = 98.314% kept HN ALA 33 - HG2 GLN 16 8.99 +/- 2.47 15.315% * 6.2855% (0.30 0.25 3.99) = 1.443% kept HN ALA 11 - HG2 GLN 16 8.80 +/- 2.44 11.572% * 1.3768% (0.07 0.24 0.02) = 0.239% kept HN GLU- 45 - HG2 GLN 16 16.31 +/- 2.36 1.218% * 0.1464% (0.09 0.02 0.02) = 0.003% HN SER 41 - HG2 GLN 16 19.52 +/- 1.62 0.569% * 0.2204% (0.13 0.02 0.02) = 0.002% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 3618 (8.92, 2.11, 33.78 ppm): 4 chemical-shift based assignments, quality = 0.15, support = 0.02, residual support = 0.02: HN PHE 21 - HG2 GLN 16 9.81 +/- 2.17 47.942% * 23.4257% (0.13 0.02 0.02) = 48.734% kept HN GLN 102 - HG2 GLN 16 18.09 +/- 3.97 12.404% * 45.3239% (0.25 0.02 0.02) = 24.395% kept HN THR 96 - HG2 GLN 16 14.50 +/- 3.14 19.724% * 17.3542% (0.10 0.02 0.02) = 14.853% kept HN ARG+ 22 - HG2 GLN 16 13.16 +/- 2.63 19.930% * 13.8962% (0.08 0.02 0.02) = 12.018% kept Distance limit 4.87 A violated in 17 structures by 4.36 A, eliminated. Peak unassigned. Peak 3619 (9.07, 1.85, 34.49 ppm): 6 chemical-shift based assignments, quality = 0.954, support = 3.29, residual support = 35.9: * O HN LYS+ 66 - HB2 LYS+ 66 3.31 +/- 0.45 90.300% * 99.6963% (0.95 10.0 3.29 35.93) = 99.992% kept HN LYS+ 66 - HB3 LYS+ 60 10.82 +/- 1.61 3.965% * 0.0878% (0.84 1.0 0.02 0.02) = 0.004% HN GLU- 54 - HB3 LYS+ 60 13.77 +/- 2.17 1.943% * 0.0861% (0.82 1.0 0.02 0.02) = 0.002% HN GLU- 54 - HB2 LYS+ 66 17.75 +/- 2.68 1.439% * 0.0977% (0.94 1.0 0.02 0.02) = 0.002% HN LYS+ 66 - HB3 LYS+ 72 12.16 +/- 0.69 2.079% * 0.0162% (0.16 1.0 0.02 0.02) = 0.000% HN GLU- 54 - HB3 LYS+ 72 24.78 +/- 2.44 0.274% * 0.0159% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 3620 (6.65, 2.11, 33.78 ppm): 1 chemical-shift based assignment, quality = 0.33, support = 0.02, residual support = 0.02: HE21 GLN 102 - HG2 GLN 16 19.67 +/- 4.85 100.000% *100.0000% (0.33 0.02 0.02) = 100.000% kept Distance limit 5.00 A violated in 19 structures by 14.70 A, eliminated. Peak unassigned. Peak 3621 (6.66, 2.24, 33.78 ppm): 4 chemical-shift based assignments, quality = 0.344, support = 1.86, residual support = 34.8: * O HE21 GLN 102 - HG3 GLN 102 3.80 +/- 0.52 92.806% * 99.7677% (0.34 10.0 1.86 34.82) = 99.993% kept HE21 GLN 102 - HG3 GLN 16 18.92 +/- 4.62 3.527% * 0.1489% (0.48 1.0 0.02 0.02) = 0.006% HE21 GLN 102 - HG3 MET 126 29.22 +/- 8.36 1.248% * 0.0583% (0.19 1.0 0.02 0.02) = 0.001% HE21 GLN 102 - HG3 MET 97 14.93 +/- 2.79 2.419% * 0.0250% (0.08 1.0 0.02 0.02) = 0.001% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 3622 (-0.03, 1.85, 33.99 ppm): 2 chemical-shift based assignments, quality = 0.84, support = 0.637, residual support = 0.964: * T QD1 LEU 74 - HB3 LYS+ 72 5.15 +/- 0.88 89.091% * 96.5146% (0.84 10.00 0.64 0.97) = 99.560% kept T QD1 LEU 74 - HB VAL 94 11.49 +/- 1.35 10.909% * 3.4854% (0.97 10.00 0.02 0.02) = 0.440% kept Distance limit 4.49 A violated in 4 structures by 0.79 A, kept. Peak 3623 (0.02, 2.20, 34.10 ppm): 6 chemical-shift based assignments, quality = 0.624, support = 1.22, residual support = 6.61: * QG2 ILE 19 - HG3 MET 97 3.75 +/- 1.17 78.067% * 89.5992% (0.62 1.00 1.22 6.65) = 99.444% kept QG2 ILE 19 - HB VAL 99 7.66 +/- 0.95 15.486% * 1.5265% (0.65 1.00 0.02 0.02) = 0.336% kept T QG2 ILE 19 - HG3 GLN 102 15.23 +/- 1.14 1.995% * 5.6332% (0.24 10.00 0.02 0.02) = 0.160% kept QG2 ILE 19 - HG2 MET 126 25.78 +/- 8.83 1.085% * 1.4546% (0.62 1.00 0.02 0.02) = 0.022% QG2 ILE 19 - HG2 GLN 102 14.53 +/- 1.37 2.331% * 0.6351% (0.27 1.00 0.02 0.02) = 0.021% QG2 ILE 19 - HG3 MET 126 26.01 +/- 8.67 1.036% * 1.1514% (0.49 1.00 0.02 0.02) = 0.017% Distance limit 4.28 A violated in 1 structures by 0.25 A, kept. Peak 3625 (7.53, 1.67, 33.13 ppm): 1 chemical-shift based assignment, quality = 0.892, support = 4.21, residual support = 28.9: HN ASP- 82 - HB3 LYS+ 81 3.55 +/- 0.44 100.000% *100.0000% (0.89 4.21 28.91) = 100.000% kept Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 3626 (8.25, 1.67, 33.13 ppm): 8 chemical-shift based assignments, quality = 0.681, support = 5.27, residual support = 78.6: * O HN LYS+ 81 - HB3 LYS+ 81 2.36 +/- 0.22 98.532% * 99.3692% (0.68 10.0 5.27 78.62) = 99.999% kept HN LEU 67 - HB3 LYS+ 81 15.48 +/- 0.95 0.376% * 0.0994% (0.68 1.0 0.02 0.02) = 0.000% HN ASP- 115 - HB3 LYS+ 81 29.29 +/- 9.01 0.137% * 0.1200% (0.82 1.0 0.02 0.02) = 0.000% HN GLU- 12 - HB3 LYS+ 81 22.54 +/- 2.38 0.142% * 0.1128% (0.77 1.0 0.02 0.02) = 0.000% HN SER 49 - HB3 LYS+ 81 19.38 +/- 1.34 0.194% * 0.0633% (0.43 1.0 0.02 0.02) = 0.000% HN ASN 89 - HB3 LYS+ 81 15.93 +/- 2.76 0.457% * 0.0257% (0.18 1.0 0.02 0.02) = 0.000% HN THR 106 - HB3 LYS+ 81 29.01 +/- 4.97 0.075% * 0.1255% (0.86 1.0 0.02 0.02) = 0.000% HN GLY 58 - HB3 LYS+ 81 25.18 +/- 1.78 0.087% * 0.0841% (0.58 1.0 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 3627 (3.68, 1.67, 33.13 ppm): 3 chemical-shift based assignments, quality = 0.434, support = 4.15, residual support = 78.6: * O T HA LYS+ 81 - HB3 LYS+ 81 2.80 +/- 0.22 97.526% * 99.3753% (0.43 10.0 10.00 4.15 78.62) = 99.988% kept T HB3 SER 69 - HB3 LYS+ 81 11.39 +/- 2.38 2.211% * 0.5091% (0.22 1.0 10.00 0.02 0.02) = 0.012% HB2 TRP 51 - HB3 LYS+ 81 20.47 +/- 1.24 0.263% * 0.1156% (0.50 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 3628 (1.67, 1.67, 33.13 ppm): 1 diagonal assignment: * HB3 LYS+ 81 - HB3 LYS+ 81 (0.89) kept Peak 3629 (7.76, 2.58, 32.91 ppm): 6 chemical-shift based assignments, quality = 0.805, support = 2.71, residual support = 8.12: * HN ALA 37 - HB3 PRO 35 2.90 +/- 1.10 79.586% * 98.1740% (0.81 2.71 8.13) = 99.958% kept HN THR 46 - HB3 PRO 35 10.86 +/- 1.70 9.103% * 0.1484% (0.17 0.02 0.02) = 0.017% HN VAL 87 - HB3 PRO 35 16.56 +/- 3.57 4.741% * 0.1314% (0.15 0.02 0.02) = 0.008% HN ALA 42 - HB3 PRO 35 10.31 +/- 1.21 5.576% * 0.1015% (0.11 0.02 0.02) = 0.007% HN SER 124 - HB3 PRO 35 30.63 +/-11.23 0.638% * 0.7352% (0.82 0.02 0.02) = 0.006% HN VAL 125 - HB3 PRO 35 31.53 +/-11.14 0.356% * 0.7095% (0.79 0.02 0.02) = 0.003% Distance limit 5.07 A violated in 0 structures by 0.02 A, kept. Peak 3630 (8.47, 3.07, 30.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3631 (8.85, 3.07, 30.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3632 (7.79, 2.86, 34.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3633 (8.82, 2.86, 34.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3634 (8.60, 1.37, 36.77 ppm): 5 chemical-shift based assignments, quality = 0.952, support = 4.18, residual support = 37.1: * O HN LYS+ 20 - HB3 LYS+ 20 2.94 +/- 0.42 84.862% * 99.8723% (0.95 10.0 4.18 37.08) = 99.996% kept HN SER 85 - HB3 LYS+ 20 6.71 +/- 2.18 12.303% * 0.0205% (0.20 1.0 0.02 0.02) = 0.003% HN VAL 80 - HB3 LYS+ 20 12.55 +/- 1.18 1.160% * 0.0388% (0.37 1.0 0.02 0.02) = 0.001% HN THR 39 - HB3 LYS+ 20 14.18 +/- 1.07 0.849% * 0.0425% (0.41 1.0 0.02 0.02) = 0.000% HN VAL 73 - HB3 LYS+ 20 14.59 +/- 1.73 0.826% * 0.0258% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 3635 (4.96, 1.37, 36.77 ppm): 5 chemical-shift based assignments, quality = 0.793, support = 1.55, residual support = 8.1: HA MET 97 - HB3 LYS+ 20 4.98 +/- 1.00 46.881% * 42.6344% (0.84 1.26 13.24) = 53.839% kept HA HIS+ 98 - HB3 LYS+ 20 6.01 +/- 1.23 30.203% * 56.5329% (0.74 1.90 2.12) = 45.993% kept HA SER 69 - HB3 LYS+ 20 9.79 +/- 2.06 8.692% * 0.2661% (0.33 0.02 0.02) = 0.062% HA ILE 101 - HB3 LYS+ 20 12.39 +/- 2.37 6.130% * 0.3497% (0.43 0.02 0.02) = 0.058% HA ALA 33 - HB3 LYS+ 20 10.78 +/- 1.19 8.094% * 0.2169% (0.27 0.02 0.02) = 0.047% Reference assignment not found: HA PRO 31 - HB3 LYS+ 20 Distance limit 4.30 A violated in 2 structures by 0.55 A, kept. Peak 3636 (3.48, 1.37, 36.77 ppm): 5 chemical-shift based assignments, quality = 0.629, support = 0.02, residual support = 0.264: * T HD3 PRO 31 - HB3 LYS+ 20 11.61 +/- 2.16 14.818% * 76.7762% (0.67 10.00 0.02 0.37) = 70.576% kept HA1 GLY 30 - HB3 LYS+ 20 10.09 +/- 2.82 27.428% * 5.8805% (0.51 1.00 0.02 0.02) = 10.006% kept HA1 GLY 71 - HB3 LYS+ 20 12.44 +/- 1.40 14.907% * 9.3359% (0.81 1.00 0.02 0.02) = 8.633% kept HA VAL 80 - HB3 LYS+ 20 9.99 +/- 1.22 27.466% * 4.1949% (0.36 1.00 0.02 0.02) = 7.147% kept HA VAL 40 - HB3 LYS+ 20 11.90 +/- 1.06 15.380% * 3.8126% (0.33 1.00 0.02 0.02) = 3.637% kept Distance limit 4.49 A violated in 16 structures by 3.21 A, eliminated. Peak unassigned. Peak 3637 (1.95, 1.37, 36.77 ppm): 14 chemical-shift based assignments, quality = 0.488, support = 0.796, residual support = 0.452: T HB2 PRO 116 - HB3 LYS+ 20 21.56 +/- 8.32 11.225% * 46.5678% (0.55 10.00 0.25 0.02) = 45.983% kept HB ILE 29 - HB3 LYS+ 20 6.81 +/- 1.31 31.363% * 13.8023% (0.24 1.00 1.71 1.10) = 38.081% kept * HG3 PRO 31 - HB3 LYS+ 20 11.95 +/- 2.24 7.148% * 9.3036% (0.96 1.00 0.29 0.37) = 5.850% kept HG3 PRO 116 - HB3 LYS+ 20 20.62 +/- 7.42 3.983% * 9.7574% (0.89 1.00 0.33 0.02) = 3.419% kept T HB3 LYS+ 55 - HB3 LYS+ 20 15.10 +/- 2.39 4.313% * 6.3616% (0.95 10.00 0.02 0.02) = 2.413% kept T HB2 GLU- 75 - HB3 LYS+ 20 15.50 +/- 2.04 4.080% * 5.6297% (0.84 10.00 0.02 0.02) = 2.021% kept T HB2 PRO 35 - HB3 LYS+ 20 17.23 +/- 0.71 2.150% * 6.2634% (0.94 10.00 0.02 0.02) = 1.185% kept HB3 GLU- 109 - HB3 LYS+ 20 18.70 +/- 5.49 5.963% * 0.5197% (0.78 1.00 0.02 0.02) = 0.273% kept HB2 GLU- 10 - HB3 LYS+ 20 13.69 +/- 3.32 7.718% * 0.3674% (0.55 1.00 0.02 0.02) = 0.249% kept HB VAL 13 - HB3 LYS+ 20 16.53 +/- 3.44 3.049% * 0.5821% (0.87 1.00 0.02 0.02) = 0.156% kept HB VAL 73 - HB3 LYS+ 20 14.83 +/- 2.10 6.287% * 0.2436% (0.36 1.00 0.02 0.02) = 0.135% kept HG3 PRO 104 - HB3 LYS+ 20 18.66 +/- 4.45 5.971% * 0.2003% (0.30 1.00 0.02 0.02) = 0.105% kept HG2 PRO 112 - HB3 LYS+ 20 17.29 +/- 5.00 4.469% * 0.2568% (0.38 1.00 0.02 0.02) = 0.101% kept HB3 GLU- 56 - HB3 LYS+ 20 18.38 +/- 2.55 2.281% * 0.1445% (0.22 1.00 0.02 0.02) = 0.029% Distance limit 4.16 A violated in 14 structures by 2.06 A, kept. Peak 3639 (1.14, 1.89, 37.09 ppm): 5 chemical-shift based assignments, quality = 0.805, support = 4.75, residual support = 19.1: * QB ALA 33 - HG2 GLU- 18 3.38 +/- 0.52 68.473% * 61.4806% (0.77 5.30 22.75) = 78.686% kept HG3 LYS+ 32 - HG2 GLU- 18 6.60 +/- 2.12 29.964% * 38.0464% (0.93 2.72 5.61) = 21.309% kept HD3 LYS+ 111 - HG2 GLU- 18 22.24 +/- 7.83 0.781% * 0.2597% (0.86 0.02 0.02) = 0.004% QG2 THR 61 - HG2 GLU- 18 18.26 +/- 1.61 0.425% * 0.1410% (0.47 0.02 0.02) = 0.001% HG3 PRO 59 - HG2 GLU- 18 20.07 +/- 2.04 0.357% * 0.0722% (0.24 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 3640 (0.84, 1.89, 37.09 ppm): 10 chemical-shift based assignments, quality = 0.607, support = 2.88, residual support = 37.2: * QG1 VAL 94 - HG2 GLU- 18 4.45 +/- 1.00 32.811% * 44.6907% (0.66 1.00 2.94 29.50) = 68.002% kept QD2 LEU 17 - HG2 GLU- 18 6.09 +/- 1.56 18.733% * 31.5671% (0.43 1.00 3.18 62.49) = 27.424% kept T QD1 ILE 29 - HG2 GLU- 18 9.35 +/- 0.65 4.115% * 18.4349% (0.89 10.00 0.09 0.02) = 3.518% kept T QG1 VAL 13 - HG2 GLU- 18 11.02 +/- 2.04 3.961% * 4.0839% (0.89 10.00 0.02 0.02) = 0.750% kept QG2 VAL 13 - HG2 GLU- 18 9.97 +/- 1.89 5.508% * 0.3968% (0.86 1.00 0.02 0.02) = 0.101% kept QD2 LEU 90 - HG2 GLU- 18 7.72 +/- 3.07 13.781% * 0.1509% (0.33 1.00 0.02 0.02) = 0.096% QD1 LEU 90 - HG2 GLU- 18 7.93 +/- 3.37 16.146% * 0.0876% (0.19 1.00 0.02 0.02) = 0.066% HG2 LYS+ 117 - HG2 GLU- 18 22.24 +/- 9.71 1.545% * 0.4424% (0.96 1.00 0.02 0.02) = 0.032% QD2 LEU 67 - HG2 GLU- 18 10.77 +/- 1.48 2.682% * 0.0683% (0.15 1.00 0.02 0.02) = 0.008% QG2 ILE 100 - HG2 GLU- 18 16.56 +/- 1.48 0.718% * 0.0775% (0.17 1.00 0.02 0.02) = 0.003% Distance limit 4.59 A violated in 0 structures by 0.08 A, kept. Peak 3641 (0.68, 1.89, 37.09 ppm): 9 chemical-shift based assignments, quality = 0.817, support = 3.84, residual support = 40.1: QD1 ILE 19 - HG2 GLU- 18 4.33 +/- 1.14 37.475% * 34.4425% (0.77 4.03 43.01) = 43.151% kept HG12 ILE 19 - HG2 GLU- 18 5.27 +/- 1.30 24.317% * 43.5665% (0.86 4.55 43.01) = 35.417% kept * QG2 VAL 94 - HG2 GLU- 18 5.46 +/- 1.51 30.281% * 21.1394% (0.84 2.28 29.50) = 21.400% kept QG2 ILE 48 - HG2 GLU- 18 14.18 +/- 1.43 1.297% * 0.2124% (0.96 0.02 0.02) = 0.009% QG1 VAL 62 - HG2 GLU- 18 16.69 +/- 2.30 0.858% * 0.1970% (0.89 0.02 0.02) = 0.006% QG2 ILE 68 - HG2 GLU- 18 16.30 +/- 1.10 0.828% * 0.1851% (0.84 0.02 0.02) = 0.005% QG2 ILE 101 - HG2 GLU- 18 15.79 +/- 2.29 1.055% * 0.1421% (0.64 0.02 0.02) = 0.005% QG2 THR 96 - HG2 GLU- 18 10.89 +/- 1.02 2.778% * 0.0422% (0.19 0.02 0.02) = 0.004% QG1 VAL 65 - HG2 GLU- 18 15.20 +/- 1.65 1.112% * 0.0728% (0.33 0.02 0.02) = 0.003% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 3642 (0.39, 2.13, 36.88 ppm): 2 chemical-shift based assignments, quality = 0.974, support = 1.98, residual support = 25.3: QD1 ILE 48 - HG2 GLU- 45 4.75 +/- 0.44 64.923% * 57.4753% (0.97 2.13 25.31) = 71.441% kept * HG12 ILE 48 - HG2 GLU- 45 6.51 +/- 1.41 35.077% * 42.5247% (0.97 1.58 25.31) = 28.559% kept Distance limit 4.60 A violated in 0 structures by 0.09 A, kept. Peak 3643 (4.23, 2.13, 36.90 ppm): 14 chemical-shift based assignments, quality = 0.898, support = 2.23, residual support = 14.7: * HA ALA 42 - HG2 GLU- 45 4.19 +/- 0.31 71.718% * 35.4355% (0.96 1.00 2.52 17.24) = 84.499% kept T HB3 SER 49 - HG2 GLU- 45 9.20 +/- 1.16 8.355% * 46.9619% (0.48 10.00 0.66 0.83) = 13.046% kept HA SER 49 - HG2 GLU- 45 9.83 +/- 0.80 6.442% * 10.7354% (0.99 1.00 0.74 0.83) = 2.300% kept T HA LYS+ 108 - HG2 GLU- 45 22.80 +/- 3.87 0.673% * 2.4386% (0.83 10.00 0.02 0.02) = 0.055% T HA GLU- 10 - HG2 GLU- 45 24.23 +/- 2.88 0.444% * 2.4386% (0.83 10.00 0.02 0.02) = 0.036% HA PRO 59 - HG2 GLU- 45 13.87 +/- 1.80 2.795% * 0.1653% (0.56 1.00 0.02 0.02) = 0.015% HA ASN 76 - HG2 GLU- 45 11.00 +/- 1.35 5.123% * 0.0812% (0.28 1.00 0.02 0.02) = 0.014% T HA GLU- 107 - HG2 GLU- 45 22.90 +/- 3.03 0.564% * 0.7280% (0.25 10.00 0.02 0.02) = 0.014% HA GLU- 54 - HG2 GLU- 45 19.12 +/- 2.28 0.955% * 0.2439% (0.83 1.00 0.02 0.02) = 0.008% HA GLU- 109 - HG2 GLU- 45 22.83 +/- 3.26 0.568% * 0.2862% (0.98 1.00 0.02 0.02) = 0.005% HA GLU- 12 - HG2 GLU- 45 23.60 +/- 1.90 0.442% * 0.2231% (0.76 1.00 0.02 0.02) = 0.003% HA ASP- 82 - HG2 GLU- 45 18.82 +/- 0.87 0.831% * 0.0901% (0.31 1.00 0.02 0.02) = 0.002% HA ALA 11 - HG2 GLU- 45 23.31 +/- 3.12 0.503% * 0.0996% (0.34 1.00 0.02 0.02) = 0.002% HA ASN 119 - HG2 GLU- 45 24.61 +/- 6.49 0.587% * 0.0728% (0.25 1.00 0.02 0.02) = 0.001% Distance limit 4.14 A violated in 0 structures by 0.12 A, kept. Peak 3644 (4.23, 2.46, 36.90 ppm): 14 chemical-shift based assignments, quality = 0.96, support = 2.54, residual support = 17.2: * T HA ALA 42 - HG3 GLU- 45 3.54 +/- 0.48 79.653% * 94.6099% (0.96 10.00 2.55 17.24) = 99.817% kept HB3 SER 49 - HG3 GLU- 45 9.28 +/- 1.35 6.642% * 1.6568% (0.48 1.00 0.69 0.83) = 0.146% kept T HA ASN 76 - HG3 GLU- 45 10.50 +/- 1.41 3.760% * 0.2726% (0.28 10.00 0.02 0.02) = 0.014% HA SER 49 - HG3 GLU- 45 10.08 +/- 0.98 4.535% * 0.0972% (0.99 1.00 0.02 0.83) = 0.006% T HA LYS+ 108 - HG3 GLU- 45 22.98 +/- 3.93 0.439% * 0.8189% (0.83 10.00 0.02 0.02) = 0.005% T HA GLU- 109 - HG3 GLU- 45 23.03 +/- 3.32 0.354% * 0.9609% (0.98 10.00 0.02 0.02) = 0.005% T HA GLU- 10 - HG3 GLU- 45 23.99 +/- 2.72 0.319% * 0.8189% (0.83 10.00 0.02 0.02) = 0.003% T HA ASN 119 - HG3 GLU- 45 24.70 +/- 6.43 0.435% * 0.2445% (0.25 10.00 0.02 0.02) = 0.001% HA PRO 59 - HG3 GLU- 45 14.37 +/- 1.80 1.644% * 0.0555% (0.56 1.00 0.02 0.02) = 0.001% T HA GLU- 107 - HG3 GLU- 45 23.10 +/- 3.04 0.352% * 0.2445% (0.25 10.00 0.02 0.02) = 0.001% HA GLU- 54 - HG3 GLU- 45 19.44 +/- 1.83 0.550% * 0.0819% (0.83 1.00 0.02 0.02) = 0.001% HA GLU- 12 - HG3 GLU- 45 23.41 +/- 1.83 0.317% * 0.0749% (0.76 1.00 0.02 0.02) = 0.000% HA ASP- 82 - HG3 GLU- 45 18.26 +/- 0.85 0.640% * 0.0303% (0.31 1.00 0.02 0.02) = 0.000% HA ALA 11 - HG3 GLU- 45 23.10 +/- 3.01 0.359% * 0.0334% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 3645 (3.87, 2.46, 36.90 ppm): 9 chemical-shift based assignments, quality = 0.977, support = 4.31, residual support = 105.1: * O HA GLU- 45 - HG3 GLU- 45 3.29 +/- 0.49 91.709% * 99.3359% (0.98 10.0 4.31 105.07) = 99.992% kept HD3 PRO 35 - HG3 GLU- 45 11.27 +/- 1.65 3.809% * 0.0909% (0.89 1.0 0.02 0.02) = 0.004% HB3 SER 77 - HG3 GLU- 45 16.14 +/- 1.29 0.996% * 0.0811% (0.80 1.0 0.02 0.02) = 0.001% HD2 PRO 86 - HG3 GLU- 45 20.74 +/- 2.53 0.718% * 0.0774% (0.76 1.0 0.02 0.02) = 0.001% HD2 PRO 116 - HG3 GLU- 45 21.76 +/- 6.09 0.634% * 0.0846% (0.83 1.0 0.02 0.02) = 0.001% HB2 SER 85 - HG3 GLU- 45 19.52 +/- 2.15 0.677% * 0.0774% (0.76 1.0 0.02 0.02) = 0.001% HA2 GLY 114 - HG3 GLU- 45 21.79 +/- 6.16 0.596% * 0.0811% (0.80 1.0 0.02 0.02) = 0.001% HB3 SER 88 - HG3 GLU- 45 24.16 +/- 3.28 0.502% * 0.0736% (0.72 1.0 0.02 0.02) = 0.000% HB3 SER 27 - HG3 GLU- 45 21.58 +/- 1.88 0.359% * 0.0978% (0.96 1.0 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 3646 (0.96, 2.46, 36.90 ppm): 7 chemical-shift based assignments, quality = 0.447, support = 2.9, residual support = 19.6: * QG2 VAL 62 - HG3 GLU- 45 4.42 +/- 2.19 62.098% * 96.1925% (0.45 2.91 19.70) = 99.490% kept QG2 VAL 99 - HG3 GLU- 45 10.82 +/- 1.25 9.856% * 1.3942% (0.94 0.02 0.02) = 0.229% kept QG2 ILE 29 - HG3 GLU- 45 11.72 +/- 0.81 9.436% * 0.8939% (0.60 0.02 0.02) = 0.140% kept QG2 VAL 73 - HG3 GLU- 45 12.79 +/- 0.99 6.949% * 0.8344% (0.56 0.02 0.02) = 0.097% QD1 LEU 17 - HG3 GLU- 45 11.76 +/- 2.42 8.750% * 0.2274% (0.15 0.02 0.02) = 0.033% QG1 VAL 105 - HG3 GLU- 45 19.63 +/- 2.61 1.458% * 0.2581% (0.17 0.02 0.02) = 0.006% QG2 VAL 105 - HG3 GLU- 45 19.94 +/- 2.71 1.454% * 0.1995% (0.13 0.02 0.02) = 0.005% Distance limit 3.55 A violated in 4 structures by 0.98 A, kept. Peak 3647 (2.12, 2.46, 36.90 ppm): 11 chemical-shift based assignments, quality = 0.961, support = 3.87, residual support = 105.1: * O T HG2 GLU- 45 - HG3 GLU- 45 1.75 +/- 0.00 95.378% * 99.3201% (0.96 10.0 10.00 3.87 105.07) = 99.998% kept HB3 LEU 43 - HG3 GLU- 45 7.38 +/- 0.65 1.377% * 0.0666% (0.64 1.0 1.00 0.02 0.02) = 0.001% HB VAL 65 - HG3 GLU- 45 9.45 +/- 2.11 1.206% * 0.0257% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB VAL 47 - HG3 GLU- 45 7.80 +/- 0.71 1.180% * 0.0180% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HG3 GLU- 45 14.28 +/- 1.75 0.227% * 0.0906% (0.88 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 56 - HG3 GLU- 45 16.34 +/- 3.60 0.217% * 0.0923% (0.89 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HG3 GLU- 45 20.23 +/- 4.48 0.080% * 0.0914% (0.88 1.0 1.00 0.02 0.02) = 0.000% HB VAL 105 - HG3 GLU- 45 23.65 +/- 3.71 0.063% * 0.1027% (0.99 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 28 - HG3 GLU- 45 19.32 +/- 1.28 0.075% * 0.0747% (0.72 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 78 - HG3 GLU- 45 15.46 +/- 1.26 0.150% * 0.0286% (0.28 1.0 1.00 0.02 0.02) = 0.000% HB VAL 87 - HG3 GLU- 45 23.80 +/- 2.90 0.047% * 0.0893% (0.86 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 3648 (2.46, 2.46, 36.90 ppm): 1 diagonal assignment: * HG3 GLU- 45 - HG3 GLU- 45 (0.99) kept Peak 3649 (2.13, 2.13, 36.97 ppm): 1 diagonal assignment: * HG2 GLU- 45 - HG2 GLU- 45 (0.92) kept Peak 3650 (4.93, 2.21, 36.97 ppm): 6 chemical-shift based assignments, quality = 0.577, support = 2.11, residual support = 22.7: HA ALA 33 - HG3 GLU- 18 3.09 +/- 0.90 91.196% * 98.3434% (0.58 2.11 22.75) = 99.972% kept HA ALA 33 - HG3 GLU- 109 22.70 +/- 7.58 2.639% * 0.3416% (0.21 0.02 0.02) = 0.010% HA ILE 101 - HG3 GLU- 109 13.51 +/- 3.74 2.158% * 0.2421% (0.15 0.02 0.02) = 0.006% HA HIS+ 98 - HG3 GLU- 18 14.82 +/- 1.62 1.640% * 0.3020% (0.19 0.02 0.02) = 0.006% HA ILE 101 - HG3 GLU- 18 19.40 +/- 1.92 0.640% * 0.6602% (0.41 0.02 0.02) = 0.005% HA HIS+ 98 - HG3 GLU- 109 16.90 +/- 4.84 1.727% * 0.1107% (0.07 0.02 0.02) = 0.002% Distance limit 4.09 A violated in 1 structures by 0.11 A, kept. Peak 3651 (4.47, 2.21, 36.97 ppm): 16 chemical-shift based assignments, quality = 0.531, support = 0.02, residual support = 3.11: * HA LYS+ 32 - HG3 GLU- 18 6.03 +/- 1.49 39.530% * 9.9196% (0.61 0.02 5.61) = 55.333% kept HA GLU- 50 - HG3 GLU- 18 11.78 +/- 1.86 7.241% * 9.9196% (0.61 0.02 0.02) = 10.136% kept HA GLN 102 - HG3 GLU- 109 14.12 +/- 4.08 7.052% * 4.9649% (0.31 0.02 0.02) = 4.941% kept HA MET 118 - HG3 GLU- 18 24.26 +/- 9.91 4.853% * 7.1871% (0.44 0.02 0.02) = 4.922% kept HA ILE 100 - HG3 GLU- 109 16.15 +/- 4.83 6.129% * 4.9649% (0.31 0.02 0.02) = 4.294% kept HA CYS 123 - HG3 GLU- 18 26.22 +/-11.11 8.552% * 3.4063% (0.21 0.02 0.02) = 4.111% kept HA LYS+ 32 - HG3 GLU- 109 21.79 +/- 7.32 6.798% * 3.6374% (0.22 0.02 0.02) = 3.489% kept HA ILE 100 - HG3 GLU- 18 19.51 +/- 1.42 1.568% * 13.5397% (0.83 0.02 0.02) = 2.995% kept HA GLN 102 - HG3 GLU- 18 23.15 +/- 2.09 0.995% * 13.5397% (0.83 0.02 0.02) = 1.901% kept HA MET 118 - HG3 GLU- 109 18.26 +/- 4.88 4.883% * 2.6354% (0.16 0.02 0.02) = 1.816% kept HA GLU- 50 - HG3 GLU- 109 18.90 +/- 4.49 3.195% * 3.6374% (0.22 0.02 0.02) = 1.640% kept HA MET 126 - HG3 GLU- 18 30.54 +/-10.85 0.949% * 12.2512% (0.75 0.02 0.02) = 1.640% kept HA MET 126 - HG3 GLU- 109 24.97 +/- 5.85 1.947% * 4.4924% (0.28 0.02 0.02) = 1.234% kept HA CYS 123 - HG3 GLU- 109 20.70 +/- 5.44 4.462% * 1.2491% (0.08 0.02 0.02) = 0.786% kept HA SER 77 - HG3 GLU- 18 20.10 +/- 1.81 1.433% * 3.4063% (0.21 0.02 0.02) = 0.689% kept HA SER 77 - HG3 GLU- 109 31.04 +/- 4.46 0.414% * 1.2491% (0.08 0.02 0.02) = 0.073% Distance limit 3.73 A violated in 15 structures by 2.04 A, eliminated. Peak unassigned. Peak 3652 (4.93, 1.89, 37.06 ppm): 3 chemical-shift based assignments, quality = 0.673, support = 2.45, residual support = 22.7: HA ALA 33 - HG2 GLU- 18 2.86 +/- 0.97 98.020% * 99.1653% (0.67 2.45 22.75) = 99.993% kept HA ILE 101 - HG2 GLU- 18 19.01 +/- 2.15 0.623% * 0.5727% (0.48 0.02 0.02) = 0.004% HA HIS+ 98 - HG2 GLU- 18 14.72 +/- 1.10 1.357% * 0.2620% (0.22 0.02 0.02) = 0.004% Distance limit 4.17 A violated in 0 structures by 0.04 A, kept. Peak 3653 (4.46, 1.89, 37.06 ppm): 8 chemical-shift based assignments, quality = 0.441, support = 1.33, residual support = 5.55: * HA LYS+ 32 - HG2 GLU- 18 5.20 +/- 1.52 65.412% * 87.2725% (0.44 1.34 5.61) = 98.924% kept HA GLU- 50 - HG2 GLU- 18 11.07 +/- 2.03 10.498% * 2.7403% (0.93 0.02 0.02) = 0.499% kept HA MET 118 - HG2 GLU- 18 23.79 +/- 9.87 7.144% * 2.3196% (0.78 0.02 0.02) = 0.287% kept HA ILE 100 - HG2 GLU- 18 19.31 +/- 1.10 1.984% * 2.4197% (0.82 0.02 0.02) = 0.083% HA LYS+ 111 - HG2 GLU- 18 21.52 +/- 7.61 10.224% * 0.4470% (0.15 0.02 0.02) = 0.079% HA GLN 102 - HG2 GLU- 18 22.76 +/- 2.37 1.509% * 2.4197% (0.82 0.02 0.02) = 0.063% HA MET 126 - HG2 GLU- 18 30.00 +/-10.78 1.520% * 1.8740% (0.63 0.02 0.02) = 0.049% HB THR 24 - HG2 GLU- 18 20.27 +/- 1.18 1.709% * 0.5073% (0.17 0.02 0.02) = 0.015% Distance limit 5.28 A violated in 5 structures by 0.56 A, kept. Peak 3654 (1.28, 1.59, 36.44 ppm): 6 chemical-shift based assignments, quality = 0.917, support = 4.84, residual support = 44.9: * O T HG2 LYS+ 32 - HB3 LYS+ 32 2.85 +/- 0.18 96.780% * 98.6843% (0.92 10.0 10.00 4.84 44.93) = 99.993% kept T HG2 LYS+ 81 - HB3 LYS+ 32 17.14 +/- 1.68 0.497% * 1.0317% (0.96 1.0 10.00 0.02 0.02) = 0.005% HB2 LYS+ 55 - HB3 LYS+ 32 14.35 +/- 3.29 1.360% * 0.0520% (0.48 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 74 - HB3 LYS+ 32 17.26 +/- 1.58 0.492% * 0.1067% (0.99 1.0 1.00 0.02 0.02) = 0.001% HG13 ILE 101 - HB3 LYS+ 32 17.52 +/- 1.99 0.525% * 0.0987% (0.92 1.0 1.00 0.02 0.02) = 0.001% QB ALA 103 - HB3 LYS+ 32 19.97 +/- 2.74 0.346% * 0.0267% (0.25 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 3655 (1.13, 1.59, 36.44 ppm): 5 chemical-shift based assignments, quality = 0.964, support = 3.26, residual support = 44.4: * O HG3 LYS+ 32 - HB3 LYS+ 32 2.77 +/- 0.22 81.063% * 89.6444% (0.97 10.0 3.24 44.93) = 97.684% kept QB ALA 33 - HB3 LYS+ 32 4.87 +/- 0.38 16.915% * 10.1782% (0.52 1.0 4.23 22.08) = 2.314% kept HD3 LYS+ 111 - HB3 LYS+ 32 21.62 +/- 7.29 0.642% * 0.0915% (0.99 1.0 0.02 0.02) = 0.001% QG2 THR 61 - HB3 LYS+ 32 15.77 +/- 2.32 0.613% * 0.0699% (0.76 1.0 0.02 0.02) = 0.001% QG2 THR 79 - HB3 LYS+ 32 13.50 +/- 1.00 0.767% * 0.0160% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 3656 (4.71, 2.05, 35.94 ppm): 12 chemical-shift based assignments, quality = 0.351, support = 1.56, residual support = 4.55: HA2 GLY 30 - HB3 PRO 31 5.14 +/- 0.28 34.107% * 55.5260% (0.37 1.75 5.63) = 78.316% kept HA LYS+ 20 - HB3 PRO 31 9.02 +/- 1.89 10.515% * 31.3405% (0.31 1.18 0.37) = 13.628% kept HA VAL 99 - HB ILE 101 6.84 +/- 0.56 16.315% * 6.6061% (0.15 0.52 2.21) = 4.457% kept HA GLN 16 - HB3 PRO 31 7.37 +/- 2.95 24.258% * 3.3945% (0.26 0.16 0.02) = 3.405% kept HA LYS+ 20 - HB ILE 101 11.51 +/- 2.19 5.552% * 0.2558% (0.15 0.02 0.02) = 0.059% HA THR 61 - HB ILE 101 14.87 +/- 2.74 2.022% * 0.2897% (0.17 0.02 0.02) = 0.024% HA2 GLY 30 - HB ILE 101 15.12 +/- 1.96 1.900% * 0.3056% (0.18 0.02 0.02) = 0.024% HA VAL 99 - HB3 PRO 31 16.76 +/- 1.13 1.075% * 0.5307% (0.31 0.02 0.02) = 0.024% HA THR 39 - HB3 PRO 31 18.43 +/- 1.45 0.834% * 0.6340% (0.37 0.02 0.02) = 0.022% HA GLN 16 - HB ILE 101 17.72 +/- 2.90 2.147% * 0.2104% (0.12 0.02 0.02) = 0.019% HA THR 61 - HB3 PRO 31 20.84 +/- 2.03 0.592% * 0.6010% (0.35 0.02 0.02) = 0.015% HA THR 39 - HB ILE 101 19.36 +/- 1.19 0.685% * 0.3056% (0.18 0.02 0.02) = 0.009% Distance limit 4.43 A violated in 0 structures by 0.33 A, kept. Peak 3657 (4.47, 2.05, 35.94 ppm): 18 chemical-shift based assignments, quality = 0.218, support = 3.95, residual support = 25.3: HA ILE 100 - HB ILE 101 4.99 +/- 0.44 32.368% * 35.8214% (0.17 4.96 29.53) = 41.910% kept HA GLN 102 - HB ILE 101 5.07 +/- 0.53 31.471% * 28.4084% (0.17 3.93 35.27) = 32.316% kept HA LYS+ 32 - HB3 PRO 31 5.64 +/- 0.07 21.089% * 33.7146% (0.35 2.35 6.08) = 25.700% kept HA GLU- 50 - HB3 PRO 31 10.69 +/- 2.31 5.266% * 0.1511% (0.18 0.02 0.02) = 0.029% HA CYS 123 - HB3 PRO 31 25.47 +/- 9.47 1.543% * 0.1392% (0.17 0.02 0.02) = 0.008% HA MET 126 - HB3 PRO 31 29.30 +/-10.08 0.557% * 0.3098% (0.37 0.02 0.02) = 0.006% HA ILE 100 - HB3 PRO 31 19.38 +/- 1.38 0.542% * 0.2996% (0.36 0.02 0.02) = 0.006% HA MET 118 - HB3 PRO 31 24.02 +/- 8.80 1.635% * 0.0958% (0.12 0.02 0.02) = 0.006% HA GLN 102 - HB3 PRO 31 21.49 +/- 2.86 0.485% * 0.2996% (0.36 0.02 0.02) = 0.005% HA LYS+ 32 - HB ILE 101 19.48 +/- 2.04 0.613% * 0.1382% (0.17 0.02 0.02) = 0.003% HA GLU- 50 - HB ILE 101 15.62 +/- 1.52 1.106% * 0.0728% (0.09 0.02 0.02) = 0.003% HA MET 126 - HB ILE 101 28.13 +/- 7.56 0.459% * 0.1493% (0.18 0.02 0.02) = 0.002% HA CYS 123 - HB ILE 101 23.96 +/- 6.46 0.779% * 0.0671% (0.08 0.02 0.02) = 0.002% HA MET 118 - HB ILE 101 21.29 +/- 4.68 0.691% * 0.0462% (0.06 0.02 0.02) = 0.001% HA SER 77 - HB3 PRO 31 26.45 +/- 1.71 0.214% * 0.1392% (0.17 0.02 0.02) = 0.001% HB THR 79 - HB3 PRO 31 20.58 +/- 2.22 0.490% * 0.0544% (0.07 0.02 0.02) = 0.001% HA SER 77 - HB ILE 101 22.85 +/- 1.23 0.328% * 0.0671% (0.08 0.02 0.02) = 0.001% HB THR 79 - HB ILE 101 22.06 +/- 1.30 0.366% * 0.0262% (0.03 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 3658 (3.53, 2.05, 35.94 ppm): 6 chemical-shift based assignments, quality = 0.265, support = 0.02, residual support = 0.02: HA1 GLY 26 - HB3 PRO 31 13.31 +/- 2.41 21.422% * 28.1446% (0.37 0.02 0.02) = 37.003% kept HA1 GLY 26 - HB ILE 101 11.26 +/- 2.01 30.178% * 13.5674% (0.18 0.02 0.02) = 25.129% kept HA LYS+ 44 - HB ILE 101 12.88 +/- 1.83 20.558% * 12.8627% (0.17 0.02 0.02) = 16.229% kept HA LYS+ 44 - HB3 PRO 31 17.62 +/- 0.91 7.513% * 26.6829% (0.35 0.02 0.02) = 12.303% kept HB2 SER 69 - HB ILE 101 14.55 +/- 1.92 16.026% * 6.0962% (0.08 0.02 0.02) = 5.996% kept HB2 SER 69 - HB3 PRO 31 21.39 +/- 2.10 4.304% * 12.6462% (0.17 0.02 0.02) = 3.341% kept Distance limit 4.71 A violated in 20 structures by 4.60 A, eliminated. Peak unassigned. Peak 3659 (4.73, 1.96, 35.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3660 (3.49, 1.96, 35.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3661 (1.78, 1.96, 35.72 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3662 (1.78, 2.04, 35.72 ppm): 10 chemical-shift based assignments, quality = 0.17, support = 4.19, residual support = 40.8: O HG2 PRO 31 - HB3 PRO 31 2.89 +/- 0.19 74.453% * 53.1475% (0.17 10.0 1.00 4.44 44.69) = 91.207% kept T HB3 GLU- 18 - HB3 PRO 31 8.97 +/- 2.23 8.217% * 45.3786% (0.18 1.0 10.00 1.62 0.02) = 8.595% kept HB2 LEU 17 - HB3 PRO 31 8.47 +/- 2.16 7.080% * 1.1626% (0.04 1.0 1.00 1.76 1.32) = 0.190% kept HB3 LYS+ 108 - HB3 PRO 31 18.29 +/- 8.15 7.087% * 0.0312% (0.10 1.0 1.00 0.02 0.02) = 0.005% HB2 ARG+ 84 - HB3 PRO 31 14.09 +/- 3.80 1.131% * 0.0581% (0.19 1.0 1.00 0.02 0.02) = 0.002% HG3 ARG+ 53 - HB3 PRO 31 16.07 +/- 3.26 0.701% * 0.0587% (0.19 1.0 1.00 0.02 0.02) = 0.001% HG2 ARG+ 84 - HB3 PRO 31 15.90 +/- 3.50 0.678% * 0.0572% (0.18 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 63 - HB3 PRO 31 24.30 +/- 2.72 0.137% * 0.0547% (0.17 1.0 1.00 0.02 0.02) = 0.000% HD3 PRO 59 - HB3 PRO 31 18.42 +/- 2.71 0.371% * 0.0202% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 63 - HB3 PRO 31 23.98 +/- 2.38 0.145% * 0.0312% (0.10 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 3663 (1.36, 2.04, 35.72 ppm): 7 chemical-shift based assignments, quality = 0.183, support = 1.06, residual support = 1.26: QB ALA 11 - HB3 PRO 31 6.25 +/- 2.82 46.184% * 31.5764% (0.18 1.08 1.51) = 48.741% kept HB3 LEU 17 - HB3 PRO 31 7.83 +/- 2.19 35.649% * 29.6665% (0.19 0.96 1.32) = 35.347% kept HB3 LYS+ 20 - HB3 PRO 31 11.01 +/- 2.43 12.731% * 37.2392% (0.18 1.24 0.37) = 15.845% kept HG3 LYS+ 81 - HB3 PRO 31 20.25 +/- 2.81 1.335% * 0.5986% (0.18 0.02 0.02) = 0.027% QG2 THR 39 - HB3 PRO 31 17.19 +/- 0.96 1.958% * 0.3019% (0.09 0.02 0.02) = 0.020% HG2 LYS+ 78 - HB3 PRO 31 24.00 +/- 2.84 0.809% * 0.4260% (0.13 0.02 0.02) = 0.012% HG13 ILE 68 - HB3 PRO 31 19.78 +/- 1.70 1.334% * 0.1914% (0.06 0.02 0.02) = 0.009% Distance limit 4.13 A violated in 7 structures by 0.97 A, kept. Not enough quality. Peak unassigned. Peak 3664 (1.36, 1.96, 35.72 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3665 (0.69, 1.96, 35.72 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3666 (0.70, 2.04, 35.72 ppm): 10 chemical-shift based assignments, quality = 0.138, support = 0.433, residual support = 0.201: QG2 VAL 94 - HB3 PRO 31 7.07 +/- 3.00 35.082% * 23.5570% (0.14 0.32 0.02) = 46.804% kept HG12 ILE 19 - HB3 PRO 31 10.29 +/- 1.77 12.260% * 50.8106% (0.13 0.73 0.38) = 35.279% kept QD1 ILE 19 - HB3 PRO 31 9.34 +/- 1.17 16.978% * 15.0387% (0.15 0.18 0.38) = 14.460% kept QG2 ILE 48 - HB3 PRO 31 14.85 +/- 1.90 8.542% * 1.9541% (0.18 0.02 0.02) = 0.945% kept QG2 ILE 101 - HB3 PRO 31 14.58 +/- 2.00 7.385% * 2.0231% (0.19 0.02 0.02) = 0.846% kept QG2 THR 96 - HB3 PRO 31 12.09 +/- 2.43 7.239% * 1.8270% (0.17 0.02 0.02) = 0.749% kept QG1 VAL 65 - HB3 PRO 31 16.15 +/- 1.89 4.652% * 2.0191% (0.19 0.02 0.02) = 0.532% kept QG2 ILE 68 - HB3 PRO 31 17.96 +/- 1.72 2.341% * 1.4793% (0.14 0.02 0.02) = 0.196% kept HG LEU 74 - HB3 PRO 31 18.63 +/- 1.76 2.158% * 0.8375% (0.08 0.02 0.02) = 0.102% kept QG1 VAL 62 - HB3 PRO 31 18.38 +/- 1.88 3.365% * 0.4535% (0.04 0.02 0.02) = 0.086% Distance limit 3.94 A violated in 12 structures by 2.29 A, kept. Not enough quality. Peak unassigned. Peak 3667 (4.25, 2.87, 38.31 ppm): 19 chemical-shift based assignments, quality = 0.288, support = 1.02, residual support = 0.94: * O HA ASN 76 - HB3 ASN 76 2.96 +/- 0.11 78.223% * 87.6330% (0.29 10.0 1.00 0.96) = 97.503% kept HA GLU- 75 - HB3 ASN 76 5.14 +/- 0.48 16.607% * 10.5425% (0.21 1.0 1.69 0.02) = 2.490% kept HA ALA 42 - HB3 ASN 76 11.28 +/- 1.37 1.632% * 0.1028% (0.17 1.0 0.02 0.02) = 0.002% HA GLU- 64 - HB3 ASN 76 16.03 +/- 2.15 0.690% * 0.1175% (0.19 1.0 0.02 0.02) = 0.001% HA PRO 59 - HB3 ASN 76 21.80 +/- 2.64 0.255% * 0.1753% (0.29 1.0 0.02 0.02) = 0.001% HA ARG+ 84 - HB3 ASN 76 16.52 +/- 0.82 0.468% * 0.0505% (0.08 1.0 0.02 0.02) = 0.000% HA SER 49 - HB3 ASN 76 20.74 +/- 1.41 0.240% * 0.0884% (0.15 1.0 0.02 0.02) = 0.000% HA GLU- 107 - HB3 ASN 76 27.67 +/- 3.25 0.111% * 0.1718% (0.28 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HB3 ASN 76 19.54 +/- 1.69 0.301% * 0.0593% (0.10 1.0 0.02 0.02) = 0.000% HA ASN 119 - HB3 ASN 76 30.92 +/- 6.80 0.102% * 0.1718% (0.28 1.0 0.02 0.02) = 0.000% HA ALA 11 - HB3 ASN 76 29.04 +/- 2.84 0.094% * 0.1800% (0.30 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HB3 ASN 76 24.40 +/- 3.81 0.183% * 0.0884% (0.15 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HB3 ASN 76 28.06 +/- 3.78 0.110% * 0.1388% (0.23 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HB3 ASN 76 27.70 +/- 2.83 0.105% * 0.1388% (0.23 1.0 0.02 0.02) = 0.000% HA SER 85 - HB3 ASN 76 20.02 +/- 1.40 0.276% * 0.0505% (0.08 1.0 0.02 0.02) = 0.000% HA GLU- 10 - HB3 ASN 76 29.19 +/- 2.61 0.089% * 0.1388% (0.23 1.0 0.02 0.02) = 0.000% HA VAL 94 - HB3 ASN 76 20.29 +/- 1.86 0.272% * 0.0453% (0.08 1.0 0.02 0.02) = 0.000% HA PRO 52 - HB3 ASN 76 24.87 +/- 1.18 0.136% * 0.0505% (0.08 1.0 0.02 0.02) = 0.000% HA GLU- 109 - HB3 ASN 76 28.45 +/- 3.82 0.106% * 0.0561% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 3668 (3.81, 2.87, 38.31 ppm): 6 chemical-shift based assignments, quality = 0.288, support = 0.02, residual support = 0.529: HB3 SER 41 - HB3 ASN 76 7.72 +/- 1.65 81.014% * 22.3742% (0.29 0.02 0.62) = 85.215% kept HD3 PRO 86 - HB3 ASN 76 21.86 +/- 1.44 6.759% * 20.4712% (0.27 0.02 0.02) = 6.505% kept HD3 PRO 116 - HB3 ASN 76 28.39 +/- 5.24 3.387% * 19.0661% (0.25 0.02 0.02) = 3.036% kept HD3 PRO 112 - HB3 ASN 76 26.79 +/- 3.97 3.007% * 19.8001% (0.26 0.02 0.02) = 2.799% kept HA2 GLY 92 - HB3 ASN 76 26.09 +/- 2.74 2.798% * 14.7664% (0.19 0.02 0.02) = 1.943% kept HA LYS+ 117 - HB3 ASN 76 29.54 +/- 6.45 3.034% * 3.5220% (0.05 0.02 0.02) = 0.502% kept Distance limit 4.54 A violated in 18 structures by 3.15 A, eliminated. Peak unassigned. Peak 3669 (4.75, 2.87, 38.31 ppm): 1 chemical-shift based assignment, quality = 0.0836, support = 0.02, residual support = 0.02: HA LYS+ 20 - HB3 ASN 76 19.63 +/- 0.91 100.000% *100.0000% (0.08 0.02 0.02) = 100.000% kept Distance limit 4.75 A violated in 20 structures by 14.88 A, eliminated. Peak unassigned. Peak 3670 (2.87, 2.87, 38.31 ppm): 1 diagonal assignment: * HB3 ASN 76 - HB3 ASN 76 (0.04) kept Peak 3671 (4.65, 2.33, 39.07 ppm): 4 chemical-shift based assignments, quality = 0.179, support = 3.58, residual support = 76.7: * O HA TYR 83 - HB2 TYR 83 2.67 +/- 0.26 97.536% * 99.5819% (0.18 10.0 3.58 76.70) = 99.997% kept HA PRO 35 - HB2 TYR 83 14.11 +/- 1.50 0.876% * 0.1526% (0.27 1.0 0.02 0.02) = 0.001% HA LYS+ 120 - HB2 TYR 83 27.92 +/-10.11 0.362% * 0.2101% (0.38 1.0 0.02 0.02) = 0.001% HA ASN 89 - HB2 TYR 83 14.74 +/- 3.01 1.226% * 0.0554% (0.10 1.0 0.02 0.02) = 0.001% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 3672 (4.65, 3.35, 39.08 ppm): 4 chemical-shift based assignments, quality = 0.178, support = 3.58, residual support = 76.7: * O HA TYR 83 - HB3 TYR 83 2.53 +/- 0.20 98.364% * 99.5819% (0.18 10.0 3.58 76.70) = 99.998% kept HA PRO 35 - HB3 TYR 83 14.40 +/- 1.24 0.610% * 0.1526% (0.27 1.0 0.02 0.02) = 0.001% HA LYS+ 120 - HB3 TYR 83 27.43 +/- 9.98 0.216% * 0.2101% (0.38 1.0 0.02 0.02) = 0.000% HA ASN 89 - HB3 TYR 83 14.66 +/- 2.75 0.810% * 0.0554% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 3673 (3.87, 1.74, 38.63 ppm): 9 chemical-shift based assignments, quality = 0.661, support = 2.86, residual support = 25.3: * HA GLU- 45 - HB ILE 48 3.56 +/- 0.47 86.533% * 95.5350% (0.66 2.86 25.31) = 99.907% kept HD3 PRO 35 - HB ILE 48 12.27 +/- 1.74 3.349% * 0.6110% (0.61 0.02 0.02) = 0.025% HD2 PRO 116 - HB ILE 48 18.18 +/- 7.17 3.524% * 0.5691% (0.56 0.02 0.02) = 0.024% HA2 GLY 114 - HB ILE 48 18.15 +/- 7.12 3.168% * 0.5456% (0.54 0.02 0.02) = 0.021% HB3 SER 27 - HB ILE 48 17.54 +/- 2.30 0.970% * 0.6575% (0.65 0.02 0.02) = 0.008% HB2 SER 85 - HB ILE 48 19.42 +/- 1.76 0.743% * 0.5207% (0.52 0.02 0.02) = 0.005% HD2 PRO 86 - HB ILE 48 20.73 +/- 2.44 0.712% * 0.5207% (0.52 0.02 0.02) = 0.004% HB3 SER 88 - HB ILE 48 23.23 +/- 3.00 0.530% * 0.4948% (0.49 0.02 0.02) = 0.003% HB3 SER 77 - HB ILE 48 21.18 +/- 1.21 0.470% * 0.5456% (0.54 0.02 0.02) = 0.003% Distance limit 4.28 A violated in 0 structures by 0.01 A, kept. Peak 3674 (3.43, 1.74, 38.63 ppm): 4 chemical-shift based assignments, quality = 0.649, support = 6.37, residual support = 200.1: * O T HA ILE 48 - HB ILE 48 2.97 +/- 0.10 80.714% * 93.3926% (0.65 10.0 10.00 6.44 202.84) = 98.502% kept HA VAL 62 - HB ILE 48 5.83 +/- 1.33 17.459% * 6.5618% (0.46 1.0 1.00 1.97 20.81) = 1.497% kept HA VAL 40 - HB ILE 48 12.00 +/- 0.58 1.259% * 0.0241% (0.17 1.0 1.00 0.02 0.02) = 0.000% HA VAL 80 - HB ILE 48 15.61 +/- 0.57 0.568% * 0.0215% (0.15 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 3675 (0.39, 1.74, 38.76 ppm): 2 chemical-shift based assignments, quality = 0.773, support = 6.06, residual support = 202.8: O T QD1 ILE 48 - HB ILE 48 2.48 +/- 0.44 55.164% * 50.0000% (0.77 10.0 10.00 6.13 202.84) = 55.164% kept * O HG12 ILE 48 - HB ILE 48 2.69 +/- 0.30 44.836% * 50.0000% (0.77 10.0 1.00 5.98 202.84) = 44.836% kept Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 3676 (7.07, 3.35, 39.09 ppm): 2 chemical-shift based assignments, quality = 0.304, support = 3.71, residual support = 76.7: * O T QD TYR 83 - HB3 TYR 83 2.48 +/- 0.18 92.613% * 99.9745% (0.30 10.0 10.00 3.71 76.70) = 99.998% kept QE PHE 21 - HB3 TYR 83 7.46 +/- 1.69 7.387% * 0.0255% (0.08 1.0 1.00 0.02 0.02) = 0.002% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 3677 (7.68, 3.35, 39.09 ppm): 1 chemical-shift based assignment, quality = 0.304, support = 4.92, residual support = 76.7: * O HN TYR 83 - HB3 TYR 83 3.80 +/- 0.28 100.000% *100.0000% (0.30 10.0 4.92 76.70) = 100.000% kept Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 3678 (7.68, 2.33, 39.09 ppm): 1 chemical-shift based assignment, quality = 0.304, support = 4.92, residual support = 76.7: * O HN TYR 83 - HB2 TYR 83 3.51 +/- 0.35 100.000% *100.0000% (0.30 10.0 4.92 76.70) = 100.000% kept Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 3679 (6.89, 2.74, 39.91 ppm): 3 chemical-shift based assignments, quality = 0.246, support = 4.31, residual support = 53.4: * O QD PHE 21 - HB3 PHE 21 2.50 +/- 0.19 99.002% * 99.8233% (0.25 10.0 4.31 53.42) = 99.999% kept HD22 ASN 15 - HB3 PHE 21 14.48 +/- 1.94 0.685% * 0.0883% (0.22 1.0 0.02 0.02) = 0.001% HD21 ASN 119 - HB3 PHE 21 22.43 +/- 7.32 0.312% * 0.0883% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 3680 (8.97, 2.74, 39.91 ppm): 6 chemical-shift based assignments, quality = 0.0606, support = 4.23, residual support = 40.3: * O HN PHE 21 - HB3 PHE 21 3.50 +/- 0.10 42.091% * 45.2269% (0.04 10.0 4.24 53.42) = 64.982% kept HN ARG+ 22 - HB3 PHE 21 3.52 +/- 0.40 41.400% * 19.6841% (0.07 1.0 4.83 19.07) = 27.818% kept HN MET 97 - HB3 PHE 21 6.76 +/- 0.96 6.471% * 27.3672% (0.22 1.0 2.15 2.64) = 6.046% kept HN ILE 19 - HB3 PHE 21 7.76 +/- 0.76 4.417% * 7.4552% (0.25 1.0 0.51 11.18) = 1.124% kept HN LEU 17 - HB3 PHE 21 8.45 +/- 1.28 4.027% * 0.2013% (0.17 1.0 0.02 4.79) = 0.028% HN THR 96 - HB3 PHE 21 10.44 +/- 0.62 1.594% * 0.0653% (0.06 1.0 0.02 0.02) = 0.004% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 3681 (6.89, 2.97, 39.90 ppm): 3 chemical-shift based assignments, quality = 0.324, support = 3.74, residual support = 53.4: * O QD PHE 21 - HB2 PHE 21 2.45 +/- 0.14 98.872% * 99.8233% (0.32 10.0 3.74 53.42) = 99.999% kept HD22 ASN 15 - HB2 PHE 21 13.03 +/- 1.89 0.856% * 0.0883% (0.29 1.0 0.02 0.02) = 0.001% HD21 ASN 119 - HB2 PHE 21 22.39 +/- 7.72 0.272% * 0.0883% (0.29 1.0 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 3682 (8.98, 2.97, 39.90 ppm): 3 chemical-shift based assignments, quality = 0.151, support = 1.19, residual support = 4.58: HN MET 97 - HB2 PHE 21 6.35 +/- 0.83 35.705% * 75.6595% (0.12 1.51 2.64) = 75.868% kept HN ILE 19 - HB2 PHE 21 6.18 +/- 0.84 36.125% * 21.8217% (0.25 0.21 11.18) = 22.139% kept HN LEU 17 - HB2 PHE 21 6.92 +/- 1.32 28.171% * 2.5188% (0.07 0.08 4.79) = 1.993% kept Reference assignment not found: HN PHE 21 - HB2 PHE 21 Distance limit 4.34 A violated in 0 structures by 0.78 A, kept. Peak 3683 (7.63, 2.62, 40.25 ppm): 3 chemical-shift based assignments, quality = 0.448, support = 3.44, residual support = 25.0: * O HN ASP- 25 - HB2 ASP- 25 2.64 +/- 0.54 95.232% * 99.6374% (0.45 10.0 3.44 24.97) = 99.991% kept HD21 ASN 57 - HB2 ASP- 25 12.36 +/- 3.58 3.845% * 0.1928% (0.87 1.0 0.02 0.02) = 0.008% HD21 ASN 89 - HB2 ASP- 25 22.23 +/- 5.16 0.923% * 0.1698% (0.76 1.0 0.02 0.02) = 0.002% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 3684 (3.11, 2.62, 40.25 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 2.0, residual support = 25.0: * O T HB3 ASP- 25 - HB2 ASP- 25 1.75 +/- 0.00 99.046% * 99.7752% (0.92 10.0 10.00 2.00 24.97) = 99.999% kept HE3 LYS+ 108 - HB2 ASP- 25 14.88 +/- 4.83 0.359% * 0.0612% (0.57 1.0 1.00 0.02 0.02) = 0.000% HA VAL 47 - HB2 ASP- 25 12.35 +/- 1.65 0.352% * 0.0369% (0.34 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 117 - HB2 ASP- 25 21.41 +/- 6.31 0.198% * 0.0612% (0.57 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 72 - HB2 ASP- 25 25.02 +/- 3.26 0.046% * 0.0656% (0.61 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 3685 (2.63, 2.62, 40.25 ppm): 1 diagonal assignment: * HB2 ASP- 25 - HB2 ASP- 25 (0.97) kept Peak 3686 (3.11, 3.10, 40.14 ppm): 1 diagonal assignment: * HB3 ASP- 25 - HB3 ASP- 25 (0.78) kept Peak 3687 (7.64, 3.10, 40.11 ppm): 3 chemical-shift based assignments, quality = 0.503, support = 0.02, residual support = 0.02: HD21 ASN 57 - HB3 ASP- 25 12.20 +/- 3.38 62.799% * 24.7920% (0.31 0.02 0.02) = 48.486% kept HD21 ASN 89 - HB3 ASP- 25 22.70 +/- 5.53 24.256% * 60.1709% (0.75 0.02 0.02) = 45.452% kept HN TYR 83 - HB3 ASP- 25 22.67 +/- 2.35 12.944% * 15.0371% (0.19 0.02 0.02) = 6.062% kept Distance limit 4.70 A violated in 19 structures by 6.89 A, eliminated. Peak unassigned. Peak 3688 (8.89, 2.64, 40.90 ppm): 6 chemical-shift based assignments, quality = 0.527, support = 3.73, residual support = 21.0: * O HN ASP- 36 - HB3 ASP- 36 3.03 +/- 0.54 94.966% * 99.8207% (0.53 10.0 3.73 20.98) = 99.999% kept HN ASP- 36 - HB3 ASP- 82 14.03 +/- 2.13 1.479% * 0.0295% (0.16 1.0 0.02 0.02) = 0.000% HN ILE 68 - HB3 ASP- 82 10.91 +/- 1.33 2.626% * 0.0063% (0.03 1.0 0.02 0.02) = 0.000% HN GLN 102 - HB3 ASP- 36 27.30 +/- 1.54 0.165% * 0.0944% (0.50 1.0 0.02 0.02) = 0.000% HN ILE 68 - HB3 ASP- 36 19.39 +/- 0.77 0.458% * 0.0212% (0.11 1.0 0.02 0.02) = 0.000% HN GLN 102 - HB3 ASP- 82 21.81 +/- 1.58 0.306% * 0.0279% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 3689 (8.89, 2.53, 40.90 ppm): 3 chemical-shift based assignments, quality = 0.641, support = 3.94, residual support = 21.0: * O HN ASP- 36 - HB2 ASP- 36 2.44 +/- 0.54 99.605% * 99.8843% (0.64 10.0 3.94 20.98) = 100.000% kept HN GLN 102 - HB2 ASP- 36 27.35 +/- 1.58 0.103% * 0.0945% (0.61 1.0 0.02 0.02) = 0.000% HN ILE 68 - HB2 ASP- 36 19.70 +/- 0.77 0.292% * 0.0212% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 3690 (7.75, 2.53, 40.90 ppm): 4 chemical-shift based assignments, quality = 0.707, support = 4.34, residual support = 25.9: * HN ALA 37 - HB2 ASP- 36 3.72 +/- 0.28 95.205% * 98.7686% (0.71 4.34 25.94) = 99.981% kept HN ALA 42 - HB2 ASP- 36 11.84 +/- 0.81 3.212% * 0.3219% (0.50 0.02 0.02) = 0.011% HN SER 124 - HB2 ASP- 36 32.07 +/-13.01 0.981% * 0.4345% (0.67 0.02 0.02) = 0.005% HN VAL 125 - HB2 ASP- 36 32.99 +/-12.75 0.602% * 0.4749% (0.74 0.02 0.02) = 0.003% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 3691 (7.75, 2.64, 40.90 ppm): 8 chemical-shift based assignments, quality = 0.581, support = 3.15, residual support = 25.9: * HN ALA 37 - HB3 ASP- 36 3.56 +/- 0.45 86.202% * 97.6436% (0.58 3.15 25.94) = 99.952% kept HN ALA 42 - HB3 ASP- 36 11.35 +/- 1.10 3.069% * 0.4386% (0.41 0.02 0.02) = 0.016% HN SER 124 - HB3 ASP- 36 31.99 +/-13.18 1.533% * 0.5920% (0.55 0.02 0.02) = 0.011% HN ALA 42 - HB3 ASP- 82 10.97 +/- 0.57 3.400% * 0.1295% (0.12 0.02 0.02) = 0.005% HN VAL 125 - HB3 ASP- 36 32.90 +/-12.99 0.673% * 0.6471% (0.61 0.02 0.02) = 0.005% HN ALA 37 - HB3 ASP- 82 13.42 +/- 1.55 2.082% * 0.1832% (0.17 0.02 0.02) = 0.005% HN VAL 125 - HB3 ASP- 82 32.36 +/-12.56 1.787% * 0.1911% (0.18 0.02 0.02) = 0.004% HN SER 124 - HB3 ASP- 82 32.22 +/-11.91 1.253% * 0.1748% (0.16 0.02 0.02) = 0.003% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 3692 (8.96, 1.92, 41.19 ppm): 12 chemical-shift based assignments, quality = 0.538, support = 4.04, residual support = 45.8: * HN PHE 21 - HB ILE 29 3.22 +/- 0.96 38.511% * 37.8819% (0.51 4.52 53.48) = 73.849% kept HN ARG+ 22 - HB ILE 29 6.45 +/- 0.94 6.532% * 38.2515% (0.69 3.38 13.37) = 12.649% kept HN LEU 17 - HB ILE 29 5.19 +/- 1.81 19.150% * 6.8615% (0.90 0.46 30.68) = 6.651% kept HN ARG+ 22 - HB2 LEU 23 6.35 +/- 0.61 7.882% * 12.7535% (0.16 4.79 50.95) = 5.089% kept HN ILE 19 - HB ILE 29 5.46 +/- 1.18 13.172% * 1.7118% (0.55 0.19 0.02) = 1.141% kept HN PHE 21 - HB2 LEU 23 7.24 +/- 1.02 5.983% * 1.8303% (0.12 0.93 3.52) = 0.554% kept HN MET 97 - HB ILE 29 7.73 +/- 1.29 2.809% * 0.2803% (0.85 0.02 0.02) = 0.040% HN THR 96 - HB ILE 29 10.46 +/- 0.88 1.157% * 0.2036% (0.62 0.02 0.02) = 0.012% HN LEU 17 - HB2 LEU 23 11.32 +/- 2.00 1.778% * 0.0697% (0.21 0.02 0.02) = 0.006% HN MET 97 - HB2 LEU 23 10.89 +/- 1.18 1.445% * 0.0659% (0.20 0.02 0.02) = 0.005% HN ILE 19 - HB2 LEU 23 12.08 +/- 1.21 1.023% * 0.0423% (0.13 0.02 0.02) = 0.002% HN THR 96 - HB2 LEU 23 14.62 +/- 1.26 0.558% * 0.0478% (0.15 0.02 0.02) = 0.001% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 3695 (7.97, 1.17, 41.87 ppm): 4 chemical-shift based assignments, quality = 0.631, support = 6.82, residual support = 200.3: * O HN LEU 43 - HB2 LEU 43 3.45 +/- 0.09 81.668% * 99.7203% (0.63 10.0 6.82 200.30) = 99.979% kept HN LEU 43 - HB2 LEU 74 7.36 +/- 0.65 9.341% * 0.0961% (0.61 1.0 0.02 0.02) = 0.011% HN LYS+ 72 - HB2 LEU 74 7.89 +/- 0.46 7.087% * 0.0901% (0.57 1.0 0.02 0.97) = 0.008% HN LYS+ 72 - HB2 LEU 43 12.41 +/- 0.88 1.904% * 0.0935% (0.59 1.0 0.02 0.02) = 0.002% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 3696 (7.01, 1.17, 41.87 ppm): 2 chemical-shift based assignments, quality = 0.151, support = 4.81, residual support = 46.0: * T QE PHE 21 - HB2 LEU 43 3.18 +/- 0.21 89.538% * 99.9037% (0.15 10.00 4.81 46.01) = 99.989% kept QE PHE 21 - HB2 LEU 74 6.82 +/- 0.71 10.462% * 0.0963% (0.15 1.00 0.02 0.02) = 0.011% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 3697 (6.88, 1.17, 41.87 ppm): 8 chemical-shift based assignments, quality = 0.408, support = 3.74, residual support = 46.0: * HZ PHE 21 - HB2 LEU 43 2.08 +/- 0.24 89.120% * 20.2842% (0.27 3.64 46.01) = 78.938% kept QD PHE 21 - HB2 LEU 43 5.23 +/- 0.17 6.170% * 78.0112% (0.92 4.12 46.01) = 21.017% kept QD PHE 21 - HB2 LEU 74 8.47 +/- 0.72 1.590% * 0.3652% (0.89 0.02 0.02) = 0.025% HZ PHE 21 - HB2 LEU 74 7.35 +/- 0.71 2.624% * 0.1073% (0.26 0.02 0.02) = 0.012% HD21 ASN 119 - HB2 LEU 43 24.38 +/- 8.05 0.138% * 0.4007% (0.98 0.02 0.02) = 0.002% HD22 ASN 15 - HB2 LEU 43 16.96 +/- 1.60 0.177% * 0.2268% (0.55 0.02 0.02) = 0.002% HD21 ASN 119 - HB2 LEU 74 26.78 +/- 8.28 0.097% * 0.3860% (0.94 0.02 0.02) = 0.002% HD22 ASN 15 - HB2 LEU 74 22.06 +/- 1.70 0.084% * 0.2186% (0.53 0.02 0.02) = 0.001% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 3698 (7.97, 2.11, 41.87 ppm): 2 chemical-shift based assignments, quality = 0.643, support = 7.4, residual support = 200.3: * O HN LEU 43 - HB3 LEU 43 2.23 +/- 0.15 99.320% * 99.9063% (0.64 10.0 7.40 200.30) = 99.999% kept HN LYS+ 72 - HB3 LEU 43 12.44 +/- 0.90 0.680% * 0.0937% (0.60 1.0 0.02 0.02) = 0.001% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 3699 (7.02, 2.11, 41.87 ppm): 1 chemical-shift based assignment, quality = 0.248, support = 5.14, residual support = 46.0: * QE PHE 21 - HB3 LEU 43 4.55 +/- 0.16 100.000% *100.0000% (0.25 5.14 46.01) = 100.000% kept Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 3700 (6.88, 2.11, 41.87 ppm): 4 chemical-shift based assignments, quality = 0.576, support = 3.86, residual support = 46.0: * HZ PHE 21 - HB3 LEU 43 3.67 +/- 0.18 84.282% * 14.8704% (0.17 3.87 46.01) = 50.857% kept QD PHE 21 - HB3 LEU 43 6.65 +/- 0.15 14.345% * 84.3867% (0.99 3.85 46.01) = 49.122% kept HD21 ASN 119 - HB3 LEU 43 25.12 +/- 8.30 0.607% * 0.4239% (0.96 0.02 0.02) = 0.010% HD22 ASN 15 - HB3 LEU 43 18.00 +/- 1.57 0.766% * 0.3190% (0.72 0.02 0.02) = 0.010% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 3701 (9.46, 1.62, 41.82 ppm): 1 chemical-shift based assignment, quality = 0.833, support = 4.0, residual support = 41.3: * HN HIS+ 98 - HB ILE 68 3.83 +/- 1.13 100.000% *100.0000% (0.83 4.00 41.29) = 100.000% kept Distance limit 4.51 A violated in 0 structures by 0.22 A, kept. Peak 3703 (9.05, 2.64, 41.23 ppm): 8 chemical-shift based assignments, quality = 0.353, support = 4.08, residual support = 20.4: * HN THR 79 - HB3 ASP- 82 2.74 +/- 0.75 96.000% * 98.0381% (0.35 4.08 20.43) = 99.990% kept HN LYS+ 66 - HB3 ASP- 82 16.05 +/- 1.41 0.852% * 0.4801% (0.35 0.02 0.02) = 0.004% HN THR 79 - HB3 ASP- 36 12.00 +/- 2.12 1.640% * 0.1127% (0.08 0.02 0.02) = 0.002% HN GLY 30 - HB3 ASP- 82 19.53 +/- 1.49 0.401% * 0.3948% (0.29 0.02 0.02) = 0.002% HN GLU- 54 - HB3 ASP- 82 25.69 +/- 1.68 0.196% * 0.6227% (0.46 0.02 0.02) = 0.001% HN GLY 30 - HB3 ASP- 36 19.36 +/- 0.86 0.421% * 0.0927% (0.07 0.02 0.02) = 0.000% HN LYS+ 66 - HB3 ASP- 36 21.82 +/- 1.46 0.313% * 0.1127% (0.08 0.02 0.02) = 0.000% HN GLU- 54 - HB3 ASP- 36 26.07 +/- 2.71 0.178% * 0.1462% (0.11 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 3704 (9.05, 2.17, 41.26 ppm): 4 chemical-shift based assignments, quality = 0.334, support = 2.91, residual support = 20.4: * HN THR 79 - HB2 ASP- 82 3.91 +/- 0.68 96.321% * 97.9012% (0.33 2.91 20.43) = 99.974% kept HN LYS+ 66 - HB2 ASP- 82 15.65 +/- 1.37 2.115% * 0.6728% (0.33 0.02 0.02) = 0.015% HN GLY 30 - HB2 ASP- 82 19.26 +/- 1.94 1.120% * 0.5533% (0.27 0.02 0.02) = 0.007% HN GLU- 54 - HB2 ASP- 82 25.35 +/- 1.61 0.444% * 0.8726% (0.43 0.02 0.02) = 0.004% Distance limit 4.49 A violated in 0 structures by 0.03 A, kept. Peak 3705 (8.26, 2.72, 41.54 ppm): 9 chemical-shift based assignments, quality = 0.467, support = 2.29, residual support = 19.0: * O HN ASP- 115 - HB3 ASP- 115 3.56 +/- 0.38 86.486% * 99.6387% (0.47 10.0 2.29 19.05) = 99.993% kept HN ASN 89 - HB3 ASP- 115 25.75 +/-11.29 3.173% * 0.0451% (0.21 1.0 0.02 0.02) = 0.002% HN THR 106 - HB3 ASP- 115 17.98 +/- 4.10 1.301% * 0.0970% (0.45 1.0 0.02 0.02) = 0.001% HN GLU- 12 - HB3 ASP- 115 23.17 +/- 8.88 2.062% * 0.0569% (0.27 1.0 0.02 0.02) = 0.001% HN GLY 58 - HB3 ASP- 115 17.72 +/- 7.40 2.477% * 0.0343% (0.16 1.0 0.02 0.02) = 0.001% HN SER 49 - HB3 ASP- 115 20.50 +/- 6.64 1.475% * 0.0224% (0.10 1.0 0.02 0.02) = 0.000% HN ASP- 28 - HB3 ASP- 115 20.81 +/- 6.08 2.054% * 0.0155% (0.07 1.0 0.02 0.02) = 0.000% HN LYS+ 81 - HB3 ASP- 115 28.62 +/- 8.97 0.528% * 0.0451% (0.21 1.0 0.02 0.02) = 0.000% HN LEU 67 - HB3 ASP- 115 23.61 +/- 4.68 0.444% * 0.0451% (0.21 1.0 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 3706 (8.26, 2.53, 41.54 ppm): 9 chemical-shift based assignments, quality = 0.513, support = 2.29, residual support = 19.0: * O HN ASP- 115 - HB2 ASP- 115 3.38 +/- 0.44 86.695% * 99.6387% (0.51 10.0 2.29 19.05) = 99.993% kept HN GLU- 12 - HB2 ASP- 115 23.66 +/- 8.79 2.941% * 0.0569% (0.29 1.0 0.02 0.02) = 0.002% HN ASN 89 - HB2 ASP- 115 26.10 +/-11.37 3.518% * 0.0451% (0.23 1.0 0.02 0.02) = 0.002% HN THR 106 - HB2 ASP- 115 18.17 +/- 3.89 1.076% * 0.0970% (0.50 1.0 0.02 0.02) = 0.001% HN GLY 58 - HB2 ASP- 115 17.98 +/- 7.38 1.538% * 0.0343% (0.18 1.0 0.02 0.02) = 0.001% HN ASP- 28 - HB2 ASP- 115 21.21 +/- 5.86 2.193% * 0.0155% (0.08 1.0 0.02 0.02) = 0.000% HN SER 49 - HB2 ASP- 115 20.68 +/- 6.69 1.151% * 0.0224% (0.12 1.0 0.02 0.02) = 0.000% HN LYS+ 81 - HB2 ASP- 115 28.91 +/- 8.88 0.523% * 0.0451% (0.23 1.0 0.02 0.02) = 0.000% HN LEU 67 - HB2 ASP- 115 23.88 +/- 4.57 0.365% * 0.0451% (0.23 1.0 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 3707 (4.86, 2.53, 41.54 ppm): 3 chemical-shift based assignments, quality = 0.516, support = 2.95, residual support = 19.0: * O HA ASP- 115 - HB2 ASP- 115 2.83 +/- 0.26 98.306% * 99.8798% (0.52 10.0 2.95 19.05) = 99.999% kept HA THR 96 - HB2 ASP- 115 23.38 +/- 7.93 0.792% * 0.0924% (0.48 1.0 0.02 0.02) = 0.001% HA ILE 19 - HB2 ASP- 115 23.04 +/- 8.14 0.901% * 0.0278% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 3708 (4.86, 2.72, 41.54 ppm): 3 chemical-shift based assignments, quality = 0.47, support = 2.95, residual support = 19.0: * O HA ASP- 115 - HB3 ASP- 115 2.44 +/- 0.11 99.233% * 99.8798% (0.47 10.0 2.95 19.05) = 100.000% kept HA THR 96 - HB3 ASP- 115 23.00 +/- 8.04 0.386% * 0.0924% (0.44 1.0 0.02 0.02) = 0.000% HA ILE 19 - HB3 ASP- 115 22.67 +/- 8.19 0.382% * 0.0278% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 3709 (5.08, 2.60, 42.79 ppm): 1 chemical-shift based assignment, quality = 0.391, support = 2.72, residual support = 49.5: * O HA PHE 34 - HB2 PHE 34 2.70 +/- 0.20 100.000% *100.0000% (0.39 10.0 2.72 49.49) = 100.000% kept Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 3710 (7.33, 3.17, 42.79 ppm): 12 chemical-shift based assignments, quality = 0.589, support = 3.57, residual support = 49.5: * O QD PHE 34 - HB3 PHE 34 2.56 +/- 0.13 72.437% * 74.7613% (0.58 10.0 3.62 49.49) = 95.439% kept QE PHE 34 - HB3 PHE 34 4.50 +/- 0.03 13.468% * 14.3058% (0.80 1.0 2.78 49.49) = 3.396% kept HZ PHE 34 - HB3 PHE 34 5.84 +/- 0.00 6.172% * 10.6687% (0.80 1.0 2.07 49.49) = 1.161% kept HN VAL 47 - HB3 PHE 34 8.78 +/- 0.73 1.919% * 0.0666% (0.52 1.0 0.02 0.61) = 0.002% HN ARG+ 84 - HB3 PHE 34 10.08 +/- 1.86 1.846% * 0.0624% (0.48 1.0 0.02 0.02) = 0.002% HZ2 TRP 51 - HB3 PHE 34 16.98 +/- 0.99 0.261% * 0.1030% (0.80 1.0 0.02 0.02) = 0.000% HZ2 TRP 51 - HE3 LYS+ 108 14.81 +/- 4.73 1.634% * 0.0065% (0.05 1.0 0.02 0.02) = 0.000% QE PHE 34 - HE3 LYS+ 108 18.29 +/- 6.08 0.620% * 0.0065% (0.05 1.0 0.02 0.02) = 0.000% HZ PHE 34 - HE3 LYS+ 108 20.07 +/- 6.47 0.443% * 0.0065% (0.05 1.0 0.02 0.02) = 0.000% QD PHE 34 - HE3 LYS+ 108 19.61 +/- 6.46 0.508% * 0.0047% (0.04 1.0 0.02 0.02) = 0.000% HN VAL 47 - HE3 LYS+ 108 19.78 +/- 5.82 0.524% * 0.0042% (0.03 1.0 0.02 0.02) = 0.000% HN ARG+ 84 - HE3 LYS+ 108 24.54 +/- 6.87 0.167% * 0.0039% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 3711 (8.77, 3.17, 42.79 ppm): 8 chemical-shift based assignments, quality = 0.639, support = 4.38, residual support = 49.5: * O HN PHE 34 - HB3 PHE 34 2.47 +/- 0.50 91.223% * 99.7173% (0.64 10.0 4.38 49.49) = 99.994% kept HN THR 95 - HB3 PHE 34 7.40 +/- 1.55 4.345% * 0.1040% (0.67 1.0 0.02 0.02) = 0.005% HN VAL 62 - HB3 PHE 34 16.31 +/- 1.59 0.546% * 0.0755% (0.48 1.0 0.02 0.02) = 0.000% HN SER 69 - HB3 PHE 34 15.63 +/- 1.44 0.495% * 0.0806% (0.52 1.0 0.02 0.02) = 0.000% HN SER 69 - HE3 LYS+ 108 21.62 +/- 5.19 1.415% * 0.0051% (0.03 1.0 0.02 0.02) = 0.000% HN VAL 62 - HE3 LYS+ 108 21.03 +/- 6.22 0.990% * 0.0047% (0.03 1.0 0.02 0.02) = 0.000% HN THR 95 - HE3 LYS+ 108 21.11 +/- 7.26 0.525% * 0.0065% (0.04 1.0 0.02 0.02) = 0.000% HN PHE 34 - HE3 LYS+ 108 22.87 +/- 8.05 0.462% * 0.0063% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 3712 (8.78, 2.60, 42.79 ppm): 4 chemical-shift based assignments, quality = 0.391, support = 4.36, residual support = 49.5: * O HN PHE 34 - HB2 PHE 34 3.19 +/- 0.55 91.054% * 99.5440% (0.39 10.0 4.36 49.49) = 99.981% kept HN THR 95 - HB2 PHE 34 8.30 +/- 1.36 7.065% * 0.2041% (0.80 1.0 0.02 0.02) = 0.016% HN SER 69 - HB2 PHE 34 15.91 +/- 1.45 0.930% * 0.1888% (0.74 1.0 0.02 0.02) = 0.002% HN VAL 62 - HB2 PHE 34 15.78 +/- 1.49 0.951% * 0.0631% (0.25 1.0 0.02 0.02) = 0.001% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 3714 (4.79, 1.73, 41.57 ppm): 4 chemical-shift based assignments, quality = 0.699, support = 6.2, residual support = 152.4: * O HA LEU 23 - HB3 LEU 23 2.77 +/- 0.26 97.720% * 99.8251% (0.70 10.0 6.20 152.45) = 99.999% kept HA ASN 15 - HB3 LEU 23 13.99 +/- 2.10 0.976% * 0.0856% (0.60 1.0 0.02 0.02) = 0.001% HA GLU- 18 - HB3 LEU 23 14.01 +/- 1.74 1.046% * 0.0468% (0.33 1.0 0.02 0.02) = 0.001% HB THR 39 - HB3 LEU 23 20.61 +/- 0.85 0.257% * 0.0425% (0.30 1.0 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 3715 (4.79, 1.93, 41.57 ppm): 8 chemical-shift based assignments, quality = 0.699, support = 6.28, residual support = 152.4: * O HA LEU 23 - HB2 LEU 23 2.55 +/- 0.28 86.301% * 99.7225% (0.70 10.0 6.28 152.45) = 99.995% kept HA LEU 23 - HB ILE 29 8.03 +/- 0.84 3.409% * 0.0373% (0.26 1.0 0.02 13.33) = 0.001% HA GLU- 18 - HB ILE 29 7.64 +/- 1.41 5.615% * 0.0175% (0.12 1.0 0.02 0.02) = 0.001% HA ASN 15 - HB ILE 29 9.47 +/- 1.63 2.473% * 0.0320% (0.22 1.0 0.02 0.02) = 0.001% HA ASN 15 - HB2 LEU 23 14.23 +/- 2.38 0.887% * 0.0855% (0.60 1.0 0.02 0.02) = 0.001% HA GLU- 18 - HB2 LEU 23 14.17 +/- 1.56 0.747% * 0.0467% (0.33 1.0 0.02 0.02) = 0.000% HB THR 39 - HB2 LEU 23 20.40 +/- 0.92 0.185% * 0.0425% (0.30 1.0 0.02 0.02) = 0.000% HB THR 39 - HB ILE 29 16.10 +/- 0.74 0.383% * 0.0159% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 3718 (0.28, 1.73, 41.57 ppm): 2 chemical-shift based assignments, quality = 0.757, support = 5.37, residual support = 152.4: * O QD2 LEU 23 - HB3 LEU 23 2.43 +/- 0.38 93.933% * 99.9078% (0.76 10.0 5.37 152.45) = 99.994% kept QG1 VAL 122 - HB3 LEU 23 16.01 +/- 5.91 6.067% * 0.0922% (0.70 1.0 0.02 0.02) = 0.006% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 3719 (0.28, 1.93, 41.56 ppm): 4 chemical-shift based assignments, quality = 0.779, support = 5.19, residual support = 139.4: * O T QD2 LEU 23 - HB2 LEU 23 2.48 +/- 0.39 67.826% * 71.5179% (0.83 10.0 10.00 5.43 152.45) = 90.630% kept T QD2 LEU 23 - HB ILE 29 4.48 +/- 0.82 17.867% * 27.5674% (0.32 1.0 10.00 2.93 13.33) = 9.202% kept T QG1 VAL 122 - HB2 LEU 23 15.75 +/- 5.75 13.130% * 0.6602% (0.76 1.0 10.00 0.02 0.02) = 0.162% kept T QG1 VAL 122 - HB ILE 29 16.60 +/- 6.12 1.177% * 0.2545% (0.29 1.0 10.00 0.02 0.02) = 0.006% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 3720 (0.61, 1.93, 41.56 ppm): 6 chemical-shift based assignments, quality = 0.388, support = 4.87, residual support = 131.7: * O T QD1 LEU 23 - HB2 LEU 23 2.73 +/- 0.44 60.322% * 72.0763% (0.43 10.0 10.00 5.31 152.45) = 85.111% kept T QD1 LEU 23 - HB ILE 29 4.23 +/- 1.13 27.357% * 27.7827% (0.16 1.0 10.00 2.33 13.33) = 14.879% kept QG2 VAL 122 - HB2 LEU 23 16.51 +/- 6.12 8.482% * 0.0496% (0.29 1.0 1.00 0.02 0.02) = 0.008% QG2 ILE 48 - HB2 LEU 23 10.46 +/- 1.24 1.514% * 0.0522% (0.31 1.0 1.00 0.02 0.02) = 0.002% QG2 ILE 48 - HB ILE 29 10.18 +/- 0.83 1.487% * 0.0201% (0.12 1.0 1.00 0.02 0.02) = 0.001% QG2 VAL 122 - HB ILE 29 17.48 +/- 6.50 0.838% * 0.0191% (0.11 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 3721 (0.62, 1.73, 41.57 ppm): 1 chemical-shift based assignment, quality = 0.4, support = 0.02, residual support = 0.02: T QG2 ILE 48 - HB3 LEU 23 10.82 +/- 1.24 100.000% *100.0000% (0.40 10.00 0.02 0.02) = 100.000% kept Reference assignment not found: QD1 LEU 23 - HB3 LEU 23 Distance limit 4.64 A violated in 20 structures by 6.17 A, eliminated. Peak unassigned. Peak 3722 (4.58, 2.66, 41.22 ppm): 6 chemical-shift based assignments, quality = 0.507, support = 1.47, residual support = 7.15: * HA LYS+ 78 - HB3 ASP- 82 4.39 +/- 0.76 81.513% * 95.3461% (0.51 1.47 7.18) = 99.622% kept HA LYS+ 72 - HB3 ASP- 82 11.94 +/- 2.05 13.495% * 1.9948% (0.78 0.02 0.02) = 0.345% kept HA LYS+ 78 - HB3 ASP- 36 13.85 +/- 2.22 3.404% * 0.3856% (0.15 0.02 0.02) = 0.017% HA ASP- 25 - HB3 ASP- 82 25.36 +/- 1.77 0.565% * 1.2933% (0.51 0.02 0.02) = 0.009% HA LYS+ 72 - HB3 ASP- 36 23.47 +/- 1.26 0.655% * 0.5947% (0.23 0.02 0.02) = 0.005% HA ASP- 25 - HB3 ASP- 36 28.75 +/- 1.69 0.369% * 0.3856% (0.15 0.02 0.02) = 0.002% Distance limit 4.31 A violated in 0 structures by 0.33 A, kept. Peak 3723 (-0.07, 2.10, 41.75 ppm): 1 chemical-shift based assignment, quality = 0.117, support = 5.62, residual support = 200.3: * O T QD1 LEU 43 - HB3 LEU 43 3.07 +/- 0.21 100.000% *100.0000% (0.12 10.0 10.00 5.62 200.30) = 100.000% kept Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 3724 (2.12, 2.10, 41.75 ppm): 1 diagonal assignment: * HB3 LEU 43 - HB3 LEU 43 (0.72) kept Peak 3725 (3.75, 2.10, 41.75 ppm): 2 chemical-shift based assignments, quality = 0.66, support = 5.87, residual support = 200.3: * O HA LEU 43 - HB3 LEU 43 2.97 +/- 0.05 99.664% * 99.8719% (0.66 10.0 5.87 200.30) = 100.000% kept HD3 PRO 104 - HB3 LEU 43 20.89 +/- 2.40 0.336% * 0.1281% (0.85 1.0 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 3726 (3.48, 2.10, 41.75 ppm): 5 chemical-shift based assignments, quality = 0.295, support = 4.29, residual support = 31.1: * HA VAL 40 - HB3 LEU 43 2.45 +/- 0.40 91.344% * 70.6424% (0.29 4.38 31.75) = 97.053% kept HA VAL 80 - HB3 LEU 43 6.32 +/- 0.61 7.110% * 27.4187% (0.32 1.54 8.10) = 2.932% kept HA1 GLY 71 - HB3 LEU 43 14.36 +/- 0.80 0.582% * 0.7907% (0.72 0.02 0.02) = 0.007% HA1 GLY 30 - HB3 LEU 43 14.14 +/- 1.43 0.587% * 0.4980% (0.45 0.02 0.02) = 0.004% HD3 PRO 31 - HB3 LEU 43 16.11 +/- 1.25 0.377% * 0.6502% (0.59 0.02 0.02) = 0.004% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 3727 (3.43, 1.16, 41.79 ppm): 8 chemical-shift based assignments, quality = 0.183, support = 4.08, residual support = 30.4: * HA VAL 40 - HB2 LEU 43 3.93 +/- 0.50 43.103% * 51.5882% (0.18 4.73 31.75) = 79.921% kept HA VAL 40 - HB2 LEU 74 4.63 +/- 0.82 31.225% * 10.3170% (0.12 1.36 38.50) = 11.579% kept HA VAL 80 - HB2 LEU 43 6.98 +/- 0.64 8.420% * 21.2933% (0.16 2.21 8.10) = 6.444% kept HA ILE 48 - HB2 LEU 43 9.30 +/- 0.62 3.424% * 11.7201% (0.84 0.23 0.02) = 1.442% kept HA VAL 62 - HB2 LEU 43 9.43 +/- 1.85 3.710% * 3.7750% (0.55 0.11 0.02) = 0.503% kept HA VAL 62 - HB2 LEU 74 11.14 +/- 2.44 2.885% * 0.4648% (0.38 0.02 0.02) = 0.048% HA ILE 48 - HB2 LEU 74 13.38 +/- 1.43 1.345% * 0.7074% (0.58 0.02 0.02) = 0.034% HA VAL 80 - HB2 LEU 74 8.21 +/- 1.19 5.889% * 0.1342% (0.11 0.02 0.02) = 0.028% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 3728 (3.49, 3.48, 42.75 ppm): 1 diagonal assignment: * HA1 GLY 30 - HA1 GLY 30 (0.83) kept Peak 3729 (3.16, 3.16, 43.82 ppm): 1 diagonal assignment: * HD3 ARG+ 84 - HD3 ARG+ 84 (0.57) kept Peak 3730 (3.71, 3.16, 43.82 ppm): 4 chemical-shift based assignments, quality = 0.537, support = 4.55, residual support = 24.7: * T HA LYS+ 81 - HD3 ARG+ 84 2.44 +/- 0.68 92.981% * 95.7110% (0.54 10.00 4.56 24.71) = 99.828% kept HB3 SER 69 - HD3 ARG+ 84 12.10 +/- 2.30 3.645% * 4.1657% (0.72 1.00 0.65 0.02) = 0.170% kept HA LEU 43 - HD3 ARG+ 84 11.79 +/- 1.57 2.850% * 0.0387% (0.22 1.00 0.02 0.02) = 0.001% HB2 TRP 51 - HD3 ARG+ 84 18.54 +/- 1.69 0.524% * 0.0845% (0.47 1.00 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 3731 (2.63, 2.64, 43.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3732 (2.63, 2.46, 43.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3733 (2.46, 2.46, 43.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3734 (2.47, 2.64, 43.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3735 (1.63, 2.65, 41.23 ppm): 20 chemical-shift based assignments, quality = 0.618, support = 3.44, residual support = 6.84: * HG3 LYS+ 78 - HB3 ASP- 82 3.71 +/- 0.57 62.315% * 76.8024% (0.64 3.51 7.18) = 94.060% kept HG3 ARG+ 84 - HB3 ASP- 82 6.17 +/- 0.42 16.252% * 18.1445% (0.22 2.41 1.64) = 5.795% kept HG LEU 43 - HB3 ASP- 82 9.06 +/- 0.85 5.395% * 0.6070% (0.89 0.02 0.02) = 0.064% HB ILE 68 - HB3 ASP- 82 11.94 +/- 1.60 2.365% * 0.6070% (0.89 0.02 0.02) = 0.028% HG2 ARG+ 22 - HB3 ASP- 82 16.48 +/- 2.21 1.042% * 0.4914% (0.72 0.02 0.02) = 0.010% HG12 ILE 101 - HB3 ASP- 82 18.78 +/- 2.45 0.628% * 0.6247% (0.92 0.02 0.02) = 0.008% HG LEU 43 - HB3 ASP- 36 11.84 +/- 1.22 2.605% * 0.1504% (0.22 0.02 0.02) = 0.008% HG LEU 23 - HB3 ASP- 82 19.29 +/- 1.32 0.509% * 0.6531% (0.96 0.02 0.02) = 0.007% HB VAL 122 - HB3 ASP- 82 29.61 +/-10.34 0.447% * 0.6070% (0.89 0.02 0.02) = 0.005% HG3 ARG+ 84 - HB3 ASP- 36 10.96 +/- 2.15 3.805% * 0.0373% (0.05 0.02 0.02) = 0.003% HG3 LYS+ 78 - HB3 ASP- 36 15.72 +/- 2.07 1.110% * 0.1085% (0.16 0.02 0.02) = 0.002% HB VAL 122 - HB3 ASP- 36 29.84 +/-11.90 0.782% * 0.1504% (0.22 0.02 0.02) = 0.002% HG2 LYS+ 110 - HB3 ASP- 82 27.14 +/- 7.35 0.445% * 0.2089% (0.31 0.02 0.02) = 0.002% HB ILE 68 - HB3 ASP- 36 21.56 +/- 0.92 0.367% * 0.1504% (0.22 0.02 0.02) = 0.001% HG LEU 23 - HB3 ASP- 36 22.58 +/- 1.24 0.316% * 0.1618% (0.24 0.02 0.02) = 0.001% HG2 ARG+ 22 - HB3 ASP- 36 22.90 +/- 1.62 0.323% * 0.1217% (0.18 0.02 0.02) = 0.001% HG12 ILE 101 - HB3 ASP- 36 25.03 +/- 2.02 0.234% * 0.1548% (0.23 0.02 0.02) = 0.001% HB3 PRO 52 - HB3 ASP- 82 24.59 +/- 1.26 0.243% * 0.1339% (0.20 0.02 0.02) = 0.001% HG2 LYS+ 110 - HB3 ASP- 36 28.91 +/- 8.98 0.557% * 0.0517% (0.08 0.02 0.02) = 0.001% HB3 PRO 52 - HB3 ASP- 36 24.64 +/- 2.05 0.260% * 0.0332% (0.05 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.02 A, kept. Peak 3736 (1.64, 2.17, 41.26 ppm): 12 chemical-shift based assignments, quality = 0.333, support = 2.39, residual support = 5.88: * HG3 LYS+ 78 - HB2 ASP- 82 3.82 +/- 0.49 59.557% * 42.9640% (0.30 2.49 7.18) = 76.734% kept HG3 ARG+ 84 - HB2 ASP- 82 6.35 +/- 0.39 14.736% * 51.8780% (0.43 2.11 1.64) = 22.926% kept HG LEU 43 - HB2 ASP- 82 9.19 +/- 1.23 6.136% * 0.6138% (0.54 0.02 0.02) = 0.113% kept HB ILE 68 - HB2 ASP- 82 11.10 +/- 1.66 3.595% * 0.6138% (0.54 0.02 0.02) = 0.066% HB3 MET 97 - HB2 ASP- 82 8.93 +/- 2.20 9.889% * 0.2003% (0.18 0.02 0.02) = 0.059% HG2 ARG+ 22 - HB2 ASP- 82 15.65 +/- 2.29 1.218% * 0.9767% (0.86 0.02 0.02) = 0.036% HG12 ILE 101 - HB2 ASP- 82 18.00 +/- 2.34 0.835% * 0.6547% (0.58 0.02 0.02) = 0.016% HB VAL 122 - HB2 ASP- 82 29.08 +/-10.01 0.777% * 0.6138% (0.54 0.02 0.02) = 0.014% HG LEU 23 - HB2 ASP- 82 18.74 +/- 1.51 0.626% * 0.7349% (0.65 0.02 0.02) = 0.014% HB3 LYS+ 66 - HB2 ASP- 82 14.58 +/- 1.32 1.254% * 0.3124% (0.27 0.02 0.02) = 0.012% HB ILE 100 - HB2 ASP- 82 17.48 +/- 2.61 0.937% * 0.2814% (0.25 0.02 0.02) = 0.008% HB3 MET 126 - HB2 ASP- 82 34.51 +/-13.54 0.438% * 0.1562% (0.14 0.02 0.02) = 0.002% Distance limit 4.35 A violated in 0 structures by 0.01 A, kept. Peak 3737 (0.28, 2.91, 41.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3738 (0.28, 2.76, 41.87 ppm): 2 chemical-shift based assignments, quality = 0.35, support = 0.266, residual support = 0.261: QG1 VAL 122 - HB3 ASP- 115 4.18 +/- 1.86 92.413% * 92.7522% (0.35 0.27 0.26) = 99.363% kept QD2 LEU 23 - HB3 ASP- 115 15.50 +/- 4.18 7.587% * 7.2478% (0.37 0.02 0.02) = 0.637% kept Distance limit 4.13 A violated in 3 structures by 0.65 A, kept. Not enough support, support cutoff is 0.27 Peak unassigned. Peak 3745 (0.93, 1.62, 41.87 ppm): 14 chemical-shift based assignments, quality = 0.981, support = 5.66, residual support = 116.4: * O HG12 ILE 68 - HB ILE 68 2.88 +/- 0.20 64.034% * 92.7345% (0.99 10.0 5.68 117.53) = 98.525% kept QD1 LEU 67 - HB ILE 68 5.23 +/- 0.83 13.241% * 6.6386% (0.31 1.0 4.64 43.30) = 1.458% kept QG2 VAL 73 - HB ILE 68 6.27 +/- 0.85 8.321% * 0.0348% (0.37 1.0 0.02 17.79) = 0.005% HG3 LYS+ 110 - HB ILE 68 19.84 +/- 6.67 1.952% * 0.0919% (0.98 1.0 0.02 0.02) = 0.003% QD1 LEU 17 - HB ILE 68 11.48 +/- 1.41 1.238% * 0.0804% (0.86 1.0 0.02 0.02) = 0.002% QG2 VAL 105 - HB ILE 68 14.37 +/- 2.77 0.902% * 0.0832% (0.89 1.0 0.02 0.02) = 0.001% QG2 VAL 80 - HB ILE 68 12.66 +/- 0.92 0.823% * 0.0877% (0.94 1.0 0.02 0.02) = 0.001% QG1 VAL 105 - HB ILE 68 14.07 +/- 2.57 0.814% * 0.0775% (0.83 1.0 0.02 0.02) = 0.001% QG2 VAL 40 - HB ILE 68 8.02 +/- 0.54 3.190% * 0.0184% (0.20 1.0 0.02 0.02) = 0.001% QG1 VAL 47 - HB ILE 68 8.94 +/- 0.95 2.455% * 0.0231% (0.25 1.0 0.02 0.02) = 0.001% QG2 VAL 62 - HB ILE 68 12.57 +/- 2.14 1.066% * 0.0451% (0.48 1.0 0.02 0.02) = 0.001% QG2 ILE 29 - HB ILE 68 12.13 +/- 1.15 0.996% * 0.0316% (0.34 1.0 0.02 0.02) = 0.001% HG3 LYS+ 117 - HB ILE 68 23.32 +/- 6.32 0.518% * 0.0348% (0.37 1.0 0.02 0.02) = 0.000% QG2 VAL 87 - HB ILE 68 16.32 +/- 2.54 0.451% * 0.0184% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 3746 (1.63, 1.62, 41.87 ppm): 1 diagonal assignment: * HB ILE 68 - HB ILE 68 (0.89) kept Peak 3747 (8.30, 2.13, 45.43 ppm): 6 chemical-shift based assignments, quality = 0.711, support = 3.7, residual support = 41.8: * O HN ASP- 28 - HB2 ASP- 28 3.52 +/- 0.35 76.841% * 99.6543% (0.71 10.0 3.70 41.82) = 99.978% kept HN VAL 99 - HB2 ASP- 28 9.21 +/- 1.77 9.434% * 0.0888% (0.63 1.0 0.02 0.23) = 0.011% HN ALA 91 - HB2 ASP- 28 14.31 +/- 3.87 3.122% * 0.1372% (0.98 1.0 0.02 0.02) = 0.006% HN ASN 89 - HB2 ASP- 28 13.39 +/- 3.81 5.873% * 0.0468% (0.33 1.0 0.02 0.02) = 0.004% HN GLY 114 - HB2 ASP- 28 18.75 +/- 6.45 4.352% * 0.0306% (0.22 1.0 0.02 0.02) = 0.002% HN ASN 76 - HB2 ASP- 28 21.53 +/- 1.50 0.378% * 0.0424% (0.30 1.0 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 3748 (9.31, 2.13, 45.43 ppm): 2 chemical-shift based assignments, quality = 0.856, support = 4.91, residual support = 29.2: * HN ILE 29 - HB2 ASP- 28 3.32 +/- 0.50 73.839% * 85.6676% (0.88 5.11 30.78) = 94.404% kept HN LEU 23 - HB2 ASP- 28 5.78 +/- 1.68 26.161% * 14.3324% (0.48 1.58 2.69) = 5.596% kept Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 3749 (9.31, 2.39, 45.43 ppm): 2 chemical-shift based assignments, quality = 0.856, support = 5.58, residual support = 29.2: * HN ILE 29 - HB3 ASP- 28 3.32 +/- 0.62 70.835% * 87.2024% (0.88 5.83 30.78) = 94.302% kept HN LEU 23 - HB3 ASP- 28 5.96 +/- 1.63 29.165% * 12.7976% (0.48 1.58 2.69) = 5.698% kept Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 3750 (8.51, 1.35, 45.37 ppm): 2 chemical-shift based assignments, quality = 0.147, support = 8.88, residual support = 62.5: * HN GLU- 18 - HB3 LEU 17 4.39 +/- 0.36 92.839% * 99.5960% (0.15 8.88 62.49) = 99.969% kept HN GLU- 10 - HB3 LEU 17 13.11 +/- 2.30 7.161% * 0.4040% (0.27 0.02 0.02) = 0.031% Distance limit 4.46 A violated in 0 structures by 0.09 A, kept. Peak 3751 (8.52, 1.74, 45.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HN GLU- 18 - HB2 LEU 17 Peak unassigned. Peak 3752 (3.97, 3.98, 45.56 ppm): 2 diagonal assignments: * HA1 GLY 92 - HA1 GLY 92 (0.34) kept HA1 GLY 114 - HA1 GLY 114 (0.02) kept Peak 3753 (7.83, 3.98, 45.56 ppm): 6 chemical-shift based assignments, quality = 0.154, support = 2.49, residual support = 15.2: * O HN ALA 93 - HA1 GLY 92 3.33 +/- 0.16 94.174% * 99.3342% (0.15 10.0 2.49 15.18) = 99.997% kept HN LYS+ 55 - HA1 GLY 114 15.85 +/- 7.07 3.218% * 0.0322% (0.05 1.0 0.02 0.02) = 0.001% HN LYS+ 55 - HA1 GLY 92 22.50 +/- 2.75 0.354% * 0.2167% (0.34 1.0 0.02 0.02) = 0.001% HN LYS+ 63 - HA1 GLY 114 19.94 +/- 7.17 1.252% * 0.0520% (0.08 1.0 0.02 0.02) = 0.001% HN LYS+ 63 - HA1 GLY 92 27.03 +/- 1.92 0.184% * 0.3502% (0.54 1.0 0.02 0.02) = 0.001% HN ALA 93 - HA1 GLY 114 26.07 +/- 9.32 0.819% * 0.0147% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 3754 (7.83, 3.82, 45.56 ppm): 3 chemical-shift based assignments, quality = 0.176, support = 2.49, residual support = 15.2: * O HN ALA 93 - HA2 GLY 92 3.35 +/- 0.15 99.450% * 99.4325% (0.18 10.0 2.49 15.18) = 99.999% kept HN LYS+ 55 - HA2 GLY 92 23.41 +/- 2.69 0.361% * 0.2169% (0.38 1.0 0.02 0.02) = 0.001% HN LYS+ 63 - HA2 GLY 92 27.96 +/- 2.14 0.189% * 0.3505% (0.62 1.0 0.02 0.02) = 0.001% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 3755 (8.46, 3.82, 45.56 ppm): 7 chemical-shift based assignments, quality = 0.549, support = 2.21, residual support = 8.83: * O HN GLY 92 - HA2 GLY 92 2.82 +/- 0.21 80.023% * 99.6509% (0.55 10.0 2.21 8.84) = 99.978% kept HN GLU- 107 - HA2 GLY 92 25.16 +/- 8.52 13.551% * 0.1139% (0.63 1.0 0.02 0.02) = 0.019% HN GLU- 10 - HA2 GLY 92 12.23 +/- 5.11 3.539% * 0.0286% (0.16 1.0 0.02 0.02) = 0.001% HN GLU- 18 - HA2 GLY 92 10.47 +/- 1.77 2.074% * 0.0472% (0.26 1.0 0.02 0.02) = 0.001% HN LYS+ 113 - HA2 GLY 92 25.82 +/- 8.56 0.443% * 0.0604% (0.33 1.0 0.02 0.02) = 0.000% HN LEU 74 - HA2 GLY 92 21.84 +/- 1.53 0.184% * 0.0834% (0.46 1.0 0.02 0.02) = 0.000% HN ARG+ 53 - HA2 GLY 92 22.67 +/- 2.90 0.185% * 0.0155% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 3756 (7.97, 3.46, 45.56 ppm): 2 chemical-shift based assignments, quality = 0.376, support = 3.64, residual support = 15.0: * O HN LYS+ 72 - HA1 GLY 71 3.40 +/- 0.20 99.072% * 99.9063% (0.38 10.0 3.64 14.98) = 99.999% kept HN LEU 43 - HA1 GLY 71 16.42 +/- 0.72 0.928% * 0.0937% (0.35 1.0 0.02 0.02) = 0.001% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 3757 (7.34, 7.34, 45.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3758 (7.15, 7.16, 45.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3759 (9.51, 7.16, 45.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3760 (8.26, 1.21, 46.81 ppm): 8 chemical-shift based assignments, quality = 0.45, support = 5.14, residual support = 135.2: * O HN LEU 67 - HB2 LEU 67 3.10 +/- 0.52 91.233% * 99.2027% (0.45 10.0 5.14 135.20) = 99.991% kept HN LYS+ 81 - HB2 LEU 67 11.60 +/- 1.00 2.237% * 0.0992% (0.45 1.0 0.02 0.02) = 0.002% HN GLY 58 - HB2 LEU 67 13.86 +/- 2.13 2.019% * 0.0775% (0.35 1.0 0.02 0.02) = 0.002% HN SER 49 - HB2 LEU 67 11.40 +/- 1.23 2.300% * 0.0524% (0.24 1.0 0.02 0.02) = 0.001% HN THR 106 - HB2 LEU 67 18.73 +/- 3.09 0.628% * 0.1869% (0.85 1.0 0.02 0.02) = 0.001% HN ASP- 115 - HB2 LEU 67 22.11 +/- 5.40 0.522% * 0.1886% (0.86 1.0 0.02 0.02) = 0.001% HN GLU- 12 - HB2 LEU 67 19.77 +/- 2.57 0.547% * 0.1220% (0.55 1.0 0.02 0.02) = 0.001% HN ASN 89 - HB2 LEU 67 19.31 +/- 1.76 0.514% * 0.0708% (0.32 1.0 0.02 0.02) = 0.000% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 3761 (8.87, 1.21, 46.81 ppm): 2 chemical-shift based assignments, quality = 0.742, support = 5.41, residual support = 43.3: * HN ILE 68 - HB2 LEU 67 3.48 +/- 0.54 98.906% * 99.6451% (0.74 5.41 43.30) = 99.996% kept HN ASP- 36 - HB2 LEU 67 16.52 +/- 1.11 1.094% * 0.3549% (0.71 0.02 0.02) = 0.004% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 3762 (8.26, 1.47, 46.81 ppm): 8 chemical-shift based assignments, quality = 0.465, support = 4.7, residual support = 135.2: * O HN LEU 67 - HB3 LEU 67 3.01 +/- 0.48 93.064% * 99.2027% (0.46 10.0 4.70 135.20) = 99.993% kept HN LYS+ 81 - HB3 LEU 67 11.20 +/- 0.98 2.426% * 0.0992% (0.46 1.0 0.02 0.02) = 0.003% HN THR 106 - HB3 LEU 67 19.07 +/- 3.14 0.749% * 0.1869% (0.88 1.0 0.02 0.02) = 0.002% HN GLY 58 - HB3 LEU 67 14.74 +/- 2.06 1.076% * 0.0775% (0.36 1.0 0.02 0.02) = 0.001% HN SER 49 - HB3 LEU 67 12.21 +/- 1.21 1.554% * 0.0524% (0.25 1.0 0.02 0.02) = 0.001% HN ASP- 115 - HB3 LEU 67 22.49 +/- 5.33 0.315% * 0.1886% (0.88 1.0 0.02 0.02) = 0.001% HN GLU- 12 - HB3 LEU 67 20.65 +/- 2.44 0.396% * 0.1220% (0.57 1.0 0.02 0.02) = 0.001% HN ASN 89 - HB3 LEU 67 19.70 +/- 1.70 0.421% * 0.0708% (0.33 1.0 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 3763 (7.34, 7.34, 48.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3764 (6.89, 6.89, 48.99 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3765 (3.61, 3.61, 50.61 ppm): 1 diagonal assignment: * HD2 PRO 112 - HD2 PRO 112 (0.29) kept Peak 3766 (3.75, 3.75, 50.58 ppm): 1 diagonal assignment: * HD3 PRO 104 - HD3 PRO 104 (0.89) kept Peak 3767 (2.27, 3.61, 50.61 ppm): 36 chemical-shift based assignments, quality = 0.352, support = 4.76, residual support = 46.2: * O T HG2 PRO 112 - HD2 PRO 112 2.65 +/- 0.28 38.606% * 47.2849% (0.36 10.0 10.00 5.00 46.76) = 74.897% kept O HB3 PRO 112 - HD2 PRO 112 3.89 +/- 0.17 13.286% * 43.8569% (0.33 10.0 1.00 4.23 46.76) = 23.907% kept T HG2 PRO 112 - HD2 PRO 104 11.45 +/- 5.93 3.490% * 8.0387% (0.36 1.0 10.00 0.34 0.02) = 1.151% kept T HG2 PRO 112 - HD2 PRO 31 17.00 +/- 6.54 2.582% * 0.1085% (0.08 1.0 10.00 0.02 0.02) = 0.011% HB3 PRO 112 - HD2 PRO 104 11.87 +/- 6.19 5.045% * 0.0444% (0.34 1.0 1.00 0.02 0.02) = 0.009% HG3 GLU- 107 - HD2 PRO 112 11.32 +/- 3.17 4.220% * 0.0389% (0.29 1.0 1.00 0.02 0.02) = 0.007% HG3 GLU- 54 - HD2 PRO 112 14.98 +/- 6.60 2.167% * 0.0421% (0.32 1.0 1.00 0.02 0.02) = 0.004% HG3 GLU- 10 - HD2 PRO 112 22.38 +/- 9.73 5.006% * 0.0108% (0.08 1.0 1.00 0.02 0.02) = 0.002% HG3 GLU- 10 - HD2 PRO 104 24.25 +/- 8.49 4.166% * 0.0109% (0.08 1.0 1.00 0.02 0.02) = 0.002% HB3 LYS+ 117 - HD2 PRO 112 14.51 +/- 3.67 0.858% * 0.0476% (0.36 1.0 1.00 0.02 0.02) = 0.002% HG3 GLU- 54 - HD2 PRO 104 16.29 +/- 5.41 0.758% * 0.0427% (0.32 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 107 - HD2 PRO 31 18.48 +/- 7.77 2.321% * 0.0089% (0.07 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 107 - HD2 PRO 104 12.24 +/- 1.27 0.453% * 0.0394% (0.30 1.0 1.00 0.02 0.02) = 0.001% HB3 ASN 15 - HD2 PRO 31 7.77 +/- 2.44 4.659% * 0.0038% (0.03 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 112 - HD2 PRO 31 17.76 +/- 6.38 1.437% * 0.0101% (0.08 1.0 1.00 0.02 0.02) = 0.001% HG3 GLN 16 - HD2 PRO 112 17.73 +/- 6.29 1.079% * 0.0096% (0.07 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 16 - HD2 PRO 31 7.74 +/- 2.18 4.671% * 0.0022% (0.02 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 117 - HD2 PRO 104 20.42 +/- 5.36 0.211% * 0.0482% (0.37 1.0 1.00 0.02 0.02) = 0.000% HB3 ASN 15 - HD2 PRO 112 21.10 +/- 7.49 0.608% * 0.0166% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB VAL 80 - HD2 PRO 112 23.08 +/- 5.97 0.130% * 0.0485% (0.37 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 54 - HD2 PRO 31 12.60 +/- 3.02 0.649% * 0.0097% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 117 - HD2 PRO 31 21.75 +/- 8.89 0.450% * 0.0109% (0.08 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 10 - HD2 PRO 31 10.39 +/- 2.77 1.643% * 0.0025% (0.02 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HD2 PRO 112 19.93 +/- 4.02 0.135% * 0.0236% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HD2 PRO 104 19.51 +/- 3.34 0.130% * 0.0239% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB VAL 80 - HD2 PRO 104 24.40 +/- 3.03 0.059% * 0.0491% (0.37 1.0 1.00 0.02 0.02) = 0.000% HB3 ASN 15 - HD2 PRO 104 24.85 +/- 4.93 0.168% * 0.0168% (0.13 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 75 - HD2 PRO 104 24.53 +/- 2.40 0.058% * 0.0482% (0.37 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 75 - HD2 PRO 112 26.27 +/- 4.73 0.055% * 0.0476% (0.36 1.0 1.00 0.02 0.02) = 0.000% HB VAL 80 - HD2 PRO 31 15.80 +/- 1.87 0.234% * 0.0111% (0.08 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 16 - HD2 PRO 104 21.15 +/- 3.89 0.173% * 0.0097% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 45 - HD2 PRO 112 21.06 +/- 4.09 0.102% * 0.0075% (0.06 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 75 - HD2 PRO 31 25.25 +/- 2.66 0.060% * 0.0109% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HD2 PRO 31 18.95 +/- 1.35 0.119% * 0.0054% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 45 - HD2 PRO 104 22.68 +/- 2.94 0.073% * 0.0076% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 45 - HD2 PRO 31 17.79 +/- 1.32 0.141% * 0.0017% (0.01 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 3768 (1.36, 3.46, 50.99 ppm): 7 chemical-shift based assignments, quality = 0.903, support = 0.898, residual support = 0.981: * T HB3 LYS+ 20 - HD3 PRO 31 11.61 +/- 2.16 8.129% * 78.8182% (0.91 10.00 0.76 0.37) = 41.725% kept QB ALA 11 - HD3 PRO 31 6.63 +/- 3.45 45.945% * 10.6095% (0.90 1.00 1.03 1.51) = 31.744% kept HB3 LEU 17 - HD3 PRO 31 7.19 +/- 2.51 40.596% * 10.0187% (0.90 1.00 0.97 1.32) = 26.487% kept QG2 THR 39 - HD3 PRO 31 17.21 +/- 1.01 2.061% * 0.1192% (0.52 1.00 0.02 0.02) = 0.016% HG3 LYS+ 81 - HD3 PRO 31 21.43 +/- 2.26 1.003% * 0.1944% (0.85 1.00 0.02 0.02) = 0.013% HG13 ILE 68 - HD3 PRO 31 19.19 +/- 1.92 1.542% * 0.0790% (0.34 1.00 0.02 0.02) = 0.008% HG2 LYS+ 78 - HD3 PRO 31 24.62 +/- 2.13 0.724% * 0.1609% (0.70 1.00 0.02 0.02) = 0.008% Distance limit 4.05 A violated in 4 structures by 0.71 A, kept. Peak 3769 (1.36, 3.58, 50.95 ppm): 14 chemical-shift based assignments, quality = 0.948, support = 0.969, residual support = 1.34: QB ALA 11 - HD2 PRO 31 6.49 +/- 3.30 37.564% * 37.7041% (0.95 1.02 1.51) = 50.990% kept HB3 LEU 17 - HD2 PRO 31 7.44 +/- 2.38 31.867% * 35.8854% (0.95 0.97 1.32) = 41.170% kept * HB3 LYS+ 20 - HD2 PRO 31 11.01 +/- 2.37 9.059% * 23.5971% (0.96 0.63 0.37) = 7.696% kept QB ALA 11 - HD2 PRO 104 19.85 +/- 5.56 7.240% * 0.1463% (0.19 0.02 0.02) = 0.038% QG2 THR 39 - HD2 PRO 31 17.55 +/- 1.01 1.594% * 0.4265% (0.55 0.02 0.02) = 0.024% HG3 LYS+ 81 - HD2 PRO 31 21.44 +/- 2.27 0.830% * 0.6954% (0.89 0.02 0.02) = 0.021% HB3 LYS+ 20 - HD2 PRO 104 17.97 +/- 3.45 2.555% * 0.1479% (0.19 0.02 0.02) = 0.014% HG13 ILE 68 - HD2 PRO 31 18.78 +/- 1.73 1.301% * 0.2827% (0.36 0.02 0.02) = 0.013% HG2 LYS+ 78 - HD2 PRO 31 24.55 +/- 2.38 0.613% * 0.5757% (0.74 0.02 0.02) = 0.013% HG13 ILE 68 - HD2 PRO 104 14.03 +/- 2.92 4.558% * 0.0560% (0.07 0.02 0.02) = 0.009% HB3 LEU 17 - HD2 PRO 104 20.61 +/- 2.69 1.002% * 0.1463% (0.19 0.02 0.02) = 0.005% QG2 THR 39 - HD2 PRO 104 23.10 +/- 2.17 0.894% * 0.0845% (0.11 0.02 0.02) = 0.003% HG2 LYS+ 78 - HD2 PRO 104 26.92 +/- 2.52 0.518% * 0.1141% (0.15 0.02 0.02) = 0.002% HG3 LYS+ 81 - HD2 PRO 104 28.96 +/- 3.43 0.403% * 0.1378% (0.18 0.02 0.02) = 0.002% Distance limit 3.97 A violated in 4 structures by 0.95 A, kept. Peak 3770 (2.08, 3.93, 51.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3771 (1.99, 3.59, 50.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3772 (3.77, 3.45, 50.93 ppm): 2 chemical-shift based assignments, quality = 0.247, support = 0.02, residual support = 0.02: HA LEU 43 - HD3 PRO 31 14.07 +/- 1.23 71.541% * 30.6236% (0.15 0.02 0.02) = 52.598% kept HD3 PRO 104 - HD3 PRO 31 21.47 +/- 4.17 28.459% * 69.3764% (0.35 0.02 0.02) = 47.402% kept Distance limit 3.31 A violated in 20 structures by 10.37 A, eliminated. Peak unassigned. Peak 3773 (7.08, 7.08, 50.93 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3774 (7.33, 7.33, 50.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3775 (7.21, 0.55, 10.88 ppm): 2 chemical-shift based assignments, quality = 0.634, support = 3.48, residual support = 9.24: * HH2 TRP 51 - QD1 ILE 101 2.56 +/- 0.91 96.483% * 68.2623% (0.63 3.52 9.24) = 98.334% kept HN TRP 51 - QD1 ILE 101 9.09 +/- 0.85 3.517% * 31.7377% (0.91 1.13 9.24) = 1.666% kept Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 3776 (7.55, 0.55, 10.88 ppm): 3 chemical-shift based assignments, quality = 0.46, support = 0.02, residual support = 3.01: HN VAL 65 - QD1 ILE 101 8.23 +/- 2.45 63.086% * 37.7594% (0.48 0.02 4.44) = 67.589% kept HD22 ASN 119 - QD1 ILE 101 18.23 +/- 5.60 17.969% * 37.7594% (0.48 0.02 0.02) = 19.251% kept HN ASP- 82 - QD1 ILE 101 15.50 +/- 1.48 18.945% * 24.4811% (0.31 0.02 0.02) = 13.160% kept Distance limit 4.68 A violated in 15 structures by 3.19 A, eliminated. Peak unassigned. Peak 3777 (8.74, 0.55, 10.88 ppm): 5 chemical-shift based assignments, quality = 0.914, support = 6.5, residual support = 175.9: * HN ILE 101 - QD1 ILE 101 2.83 +/- 0.71 88.859% * 99.4323% (0.91 6.50 175.97) = 99.973% kept HN GLU- 56 - QD1 ILE 101 9.32 +/- 2.07 6.291% * 0.3037% (0.91 0.02 0.02) = 0.022% HN VAL 62 - QD1 ILE 101 11.09 +/- 1.92 2.405% * 0.1374% (0.41 0.02 0.02) = 0.004% HN PHE 34 - QD1 ILE 101 14.27 +/- 1.34 1.428% * 0.0852% (0.25 0.02 0.02) = 0.001% HN VAL 40 - QD1 ILE 101 14.15 +/- 0.93 1.018% * 0.0415% (0.12 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 3778 (8.91, 0.55, 10.88 ppm): 2 chemical-shift based assignments, quality = 0.917, support = 4.72, residual support = 35.3: * HN GLN 102 - QD1 ILE 101 3.62 +/- 1.01 98.870% * 99.8944% (0.92 4.72 35.27) = 99.999% kept HN ASP- 36 - QD1 ILE 101 18.92 +/- 1.30 1.130% * 0.1056% (0.23 0.02 0.02) = 0.001% Distance limit 4.00 A violated in 0 structures by 0.19 A, kept. Peak 3779 (9.10, 0.55, 10.88 ppm): 2 chemical-shift based assignments, quality = 0.344, support = 3.41, residual support = 7.9: HN LYS+ 66 - QD1 ILE 101 6.97 +/- 2.18 67.403% * 99.5689% (0.34 3.42 7.91) = 99.791% kept HN GLU- 54 - QD1 ILE 101 9.92 +/- 1.70 32.597% * 0.4311% (0.25 0.02 0.02) = 0.209% kept Distance limit 4.20 A violated in 13 structures by 2.39 A, kept. Peak 3780 (8.82, 4.39, 54.16 ppm): 3 chemical-shift based assignments, quality = 0.755, support = 3.26, residual support = 21.0: * O HN ASN 57 - HA ASN 57 2.52 +/- 0.29 91.286% * 99.7764% (0.75 10.0 3.26 20.99) = 99.989% kept HN LYS+ 60 - HA ASN 57 7.26 +/- 1.66 8.250% * 0.1148% (0.87 1.0 0.02 0.02) = 0.010% HN LYS+ 32 - HA ASN 57 17.64 +/- 4.04 0.464% * 0.1088% (0.82 1.0 0.02 0.02) = 0.001% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 3781 (8.23, 4.39, 54.16 ppm): 11 chemical-shift based assignments, quality = 0.754, support = 2.86, residual support = 14.9: * O HN GLY 58 - HA ASN 57 3.21 +/- 0.49 77.675% * 99.2862% (0.75 10.0 2.86 14.87) = 99.979% kept HN SER 49 - HA ASN 57 10.38 +/- 3.93 7.904% * 0.1105% (0.84 1.0 0.02 0.02) = 0.011% HN VAL 105 - HA ASN 57 15.86 +/- 4.35 2.453% * 0.0875% (0.66 1.0 0.02 0.02) = 0.003% HN GLU- 45 - HA ASN 57 13.91 +/- 3.21 2.867% * 0.0602% (0.46 1.0 0.02 0.02) = 0.002% HN LEU 67 - HA ASN 57 14.86 +/- 2.27 1.705% * 0.0875% (0.66 1.0 0.02 0.02) = 0.002% HN ASP- 115 - HA ASN 57 17.01 +/- 8.54 4.568% * 0.0200% (0.15 1.0 0.02 0.02) = 0.001% HN THR 106 - HA ASN 57 17.22 +/- 4.78 1.406% * 0.0255% (0.19 1.0 0.02 0.02) = 0.000% HN ALA 11 - HA ASN 57 21.09 +/- 4.57 0.485% * 0.0694% (0.53 1.0 0.02 0.02) = 0.000% HN GLU- 12 - HA ASN 57 20.19 +/- 4.18 0.428% * 0.0740% (0.56 1.0 0.02 0.02) = 0.000% HN VAL 94 - HA ASN 57 22.93 +/- 3.48 0.268% * 0.0917% (0.70 1.0 0.02 0.02) = 0.000% HN LYS+ 81 - HA ASN 57 24.36 +/- 3.02 0.239% * 0.0875% (0.66 1.0 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.07 A, kept. Peak 3782 (4.39, 4.39, 54.16 ppm): 1 diagonal assignment: * HA ASN 57 - HA ASN 57 (0.82) kept Peak 3783 (4.13, 0.80, 12.73 ppm): 9 chemical-shift based assignments, quality = 0.886, support = 0.472, residual support = 0.271: HB3 SER 49 - QD1 ILE 100 12.94 +/- 2.83 8.976% * 65.2577% (0.94 0.65 0.47) = 56.132% kept HA LYS+ 110 - QD1 ILE 100 13.50 +/- 4.87 13.813% * 27.0892% (0.85 0.30 0.02) = 35.859% kept HA ARG+ 53 - QD1 ILE 100 12.14 +/- 2.38 11.698% * 2.1063% (0.98 0.02 0.02) = 2.361% kept HA2 GLY 71 - QD1 ILE 100 11.03 +/- 1.88 13.639% * 1.6903% (0.79 0.02 0.02) = 2.209% kept HA THR 46 - QD1 ILE 100 12.15 +/- 3.03 10.828% * 1.1951% (0.56 0.02 0.02) = 1.240% kept HA LYS+ 63 - QD1 ILE 100 8.99 +/- 3.85 24.108% * 0.4700% (0.22 0.02 0.02) = 1.086% kept HA ALA 70 - QD1 ILE 100 11.65 +/- 1.41 9.858% * 0.5264% (0.25 0.02 0.02) = 0.497% kept HB2 SER 88 - QD1 ILE 100 20.64 +/- 3.11 4.269% * 1.1951% (0.56 0.02 0.02) = 0.489% kept HA VAL 87 - QD1 ILE 100 19.04 +/- 1.66 2.811% * 0.4700% (0.22 0.02 0.02) = 0.127% kept Distance limit 4.34 A violated in 13 structures by 2.33 A, kept. Not enough total support, support cutoff is 0.54 Peak unassigned. Peak 3784 (4.79, 0.80, 12.73 ppm): 4 chemical-shift based assignments, quality = 0.734, support = 0.02, residual support = 0.103: HA LEU 23 - QD1 ILE 100 6.58 +/- 1.70 73.248% * 36.3300% (0.79 0.02 0.12) = 83.873% kept HB THR 39 - QD1 ILE 100 14.94 +/- 2.80 13.247% * 15.4763% (0.34 0.02 0.02) = 6.462% kept HA ASN 15 - QD1 ILE 100 16.99 +/- 2.49 5.424% * 31.1655% (0.68 0.02 0.02) = 5.328% kept HA GLU- 18 - QD1 ILE 100 15.21 +/- 1.31 8.082% * 17.0281% (0.37 0.02 0.02) = 4.337% kept Distance limit 4.30 A violated in 15 structures by 2.36 A, eliminated. Peak unassigned. Peak 3785 (8.34, 0.80, 12.73 ppm): 8 chemical-shift based assignments, quality = 0.591, support = 1.85, residual support = 5.95: HN GLU- 50 - QD1 ILE 100 11.53 +/- 2.63 10.670% * 70.5672% (0.93 1.50 0.57) = 49.972% kept * HN VAL 99 - QD1 ILE 100 5.62 +/- 0.57 31.734% * 19.9407% (0.15 2.60 13.49) = 41.998% kept HN GLU- 109 - QD1 ILE 100 12.73 +/- 4.13 13.457% * 7.0942% (0.82 0.17 0.02) = 6.336% kept HN ALA 103 - QD1 ILE 100 7.29 +/- 1.69 20.130% * 0.7601% (0.75 0.02 0.02) = 1.016% kept HN GLY 114 - QD1 ILE 100 13.28 +/- 5.49 10.442% * 0.5233% (0.52 0.02 0.02) = 0.363% kept HN LYS+ 108 - QD1 ILE 100 11.88 +/- 3.40 4.296% * 0.4841% (0.48 0.02 0.02) = 0.138% kept HN ASN 76 - QD1 ILE 100 13.03 +/- 2.72 3.363% * 0.4089% (0.40 0.02 0.02) = 0.091% HN GLY 71 - QD1 ILE 100 10.14 +/- 1.48 5.909% * 0.2214% (0.22 0.02 0.02) = 0.087% Distance limit 4.70 A violated in 0 structures by 0.24 A, kept. Peak 3786 (8.74, 0.80, 12.73 ppm): 4 chemical-shift based assignments, quality = 0.821, support = 4.67, residual support = 29.4: * HN ILE 101 - QD1 ILE 100 3.59 +/- 0.96 66.247% * 97.8658% (0.82 4.69 29.53) = 99.497% kept HN VAL 62 - QD1 ILE 100 9.55 +/- 3.15 18.478% * 1.4517% (0.75 0.08 0.02) = 0.412% kept HN GLU- 56 - QD1 ILE 100 10.83 +/- 3.34 13.715% * 0.3999% (0.79 0.02 0.02) = 0.084% HN PHE 34 - QD1 ILE 100 15.64 +/- 2.08 1.560% * 0.2827% (0.56 0.02 0.02) = 0.007% Distance limit 4.36 A violated in 0 structures by 0.04 A, kept. Peak 3788 (8.87, 0.80, 12.73 ppm): 2 chemical-shift based assignments, quality = 0.938, support = 0.02, residual support = 0.107: HN ILE 68 - QD1 ILE 100 7.01 +/- 1.94 94.070% * 58.4191% (0.95 0.02 0.11) = 95.705% kept HN ASP- 36 - QD1 ILE 100 19.53 +/- 2.28 5.930% * 41.5809% (0.68 0.02 0.02) = 4.295% kept Distance limit 4.53 A violated in 12 structures by 2.48 A, kept. Not enough support, support cutoff is 0.27 Peak unassigned. Peak 3789 (9.28, 0.80, 12.73 ppm): 2 chemical-shift based assignments, quality = 0.708, support = 0.02, residual support = 0.101: HN LEU 23 - QD1 ILE 100 8.01 +/- 1.54 66.575% * 68.0871% (0.79 0.02 0.12) = 80.951% kept HN ILE 29 - QD1 ILE 100 10.29 +/- 1.54 33.425% * 31.9129% (0.37 0.02 0.02) = 19.049% kept Distance limit 4.21 A violated in 17 structures by 3.47 A, eliminated. Peak unassigned. Peak 3790 (8.24, 0.40, 14.05 ppm): 11 chemical-shift based assignments, quality = 0.877, support = 5.4, residual support = 48.4: * HN SER 49 - QD1 ILE 48 4.50 +/- 0.56 37.127% * 79.7151% (0.91 5.93 53.31) = 88.211% kept HN GLY 58 - QD1 ILE 48 7.05 +/- 1.48 16.509% * 12.8872% (0.98 0.89 0.46) = 6.341% kept HN GLU- 45 - QD1 ILE 48 4.86 +/- 0.64 30.245% * 5.9276% (0.20 2.06 25.31) = 5.343% kept HN LEU 67 - QD1 ILE 48 8.06 +/- 1.22 7.432% * 0.2905% (0.99 0.02 0.02) = 0.064% HN THR 106 - QD1 ILE 48 16.38 +/- 3.27 1.614% * 0.1648% (0.56 0.02 0.02) = 0.008% HN LYS+ 81 - QD1 ILE 48 15.67 +/- 0.89 0.877% * 0.2905% (0.99 0.02 0.02) = 0.008% HN VAL 105 - QD1 ILE 48 15.26 +/- 3.04 2.332% * 0.1093% (0.37 0.02 0.02) = 0.008% HN ASP- 115 - QD1 ILE 48 16.30 +/- 5.57 1.562% * 0.1417% (0.48 0.02 0.02) = 0.007% HN GLU- 12 - QD1 ILE 48 17.43 +/- 2.01 0.787% * 0.2810% (0.95 0.02 0.02) = 0.007% HN VAL 94 - QD1 ILE 48 17.32 +/- 1.53 0.693% * 0.1197% (0.41 0.02 0.02) = 0.002% HN ALA 11 - QD1 ILE 48 18.29 +/- 2.67 0.821% * 0.0726% (0.25 0.02 0.02) = 0.002% Distance limit 4.39 A violated in 0 structures by 0.01 A, kept. Peak 3791 (3.16, 0.73, 14.31 ppm): 6 chemical-shift based assignments, quality = 0.273, support = 2.79, residual support = 41.3: * T HB3 HIS+ 98 - QD1 ILE 68 3.88 +/- 0.70 64.172% * 99.4929% (0.27 10.00 2.79 41.29) = 99.943% kept HE3 LYS+ 72 - QD1 ILE 68 9.09 +/- 1.67 11.001% * 0.2503% (0.06 1.00 0.24 8.10) = 0.043% HE3 LYS+ 108 - QD1 ILE 68 15.14 +/- 4.56 13.951% * 0.0237% (0.07 1.00 0.02 0.02) = 0.005% HB3 PHE 34 - QD1 ILE 68 14.16 +/- 1.26 1.706% * 0.1285% (0.35 1.00 0.02 0.02) = 0.003% HE3 LYS+ 117 - QD1 ILE 68 19.64 +/- 4.80 7.184% * 0.0237% (0.07 1.00 0.02 0.02) = 0.003% HD3 ARG+ 84 - QD1 ILE 68 14.61 +/- 1.63 1.987% * 0.0809% (0.22 1.00 0.02 0.02) = 0.003% Distance limit 4.48 A violated in 0 structures by 0.06 A, kept. Peak 3792 (3.18, 0.69, 14.32 ppm): 4 chemical-shift based assignments, quality = 0.794, support = 3.58, residual support = 76.6: * HB3 PHE 34 - QD1 ILE 19 2.57 +/- 0.50 80.035% * 93.8813% (0.79 3.63 77.72) = 98.508% kept HD3 ARG+ 84 - QD1 ILE 19 6.09 +/- 1.53 18.804% * 6.0517% (0.98 0.19 0.02) = 1.492% kept HD3 ARG+ 84 - QD1 ILE 68 14.61 +/- 1.63 0.616% * 0.0370% (0.06 0.02 0.02) = 0.000% HB3 PHE 34 - QD1 ILE 68 14.16 +/- 1.26 0.545% * 0.0299% (0.05 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 3793 (2.62, 0.69, 14.32 ppm): 10 chemical-shift based assignments, quality = 0.893, support = 3.28, residual support = 63.0: * HB2 PHE 34 - QD1 ILE 19 3.24 +/- 0.73 74.199% * 11.5981% (0.83 1.00 3.09 77.72) = 53.035% kept T HE3 LYS+ 20 - QD1 ILE 19 7.69 +/- 1.25 8.635% * 88.2222% (0.97 10.00 3.49 46.43) = 46.947% kept HG2 MET 118 - QD1 ILE 19 20.99 +/- 7.18 1.691% * 0.0654% (0.72 1.00 0.02 0.02) = 0.007% HB2 ASP- 25 - QD1 ILE 19 14.69 +/- 1.62 1.033% * 0.0831% (0.91 1.00 0.02 0.02) = 0.005% HG2 PRO 112 - QD1 ILE 19 16.15 +/- 5.55 5.113% * 0.0126% (0.14 1.00 0.02 0.02) = 0.004% HE3 LYS+ 20 - QD1 ILE 68 11.60 +/- 1.94 3.343% * 0.0051% (0.06 1.00 0.02 0.02) = 0.001% HB2 ASP- 25 - QD1 ILE 68 12.72 +/- 1.74 2.618% * 0.0048% (0.05 1.00 0.02 0.02) = 0.001% HB2 PHE 34 - QD1 ILE 68 14.34 +/- 1.26 1.215% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% HG2 MET 118 - QD1 ILE 68 22.20 +/- 4.27 0.428% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - QD1 ILE 68 13.99 +/- 4.71 1.725% * 0.0007% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 3794 (2.26, 0.69, 14.32 ppm): 24 chemical-shift based assignments, quality = 0.927, support = 0.773, residual support = 1.68: HB VAL 80 - QD1 ILE 19 3.69 +/- 0.95 44.515% * 59.6287% (0.97 1.00 0.75 1.72) = 93.903% kept HG3 GLN 16 - QD1 ILE 19 8.91 +/- 0.90 4.945% * 28.2361% (0.25 1.00 1.40 1.27) = 4.939% kept HG2 PRO 112 - QD1 ILE 19 16.15 +/- 5.55 4.772% * 1.5830% (0.96 1.00 0.02 0.02) = 0.267% kept HB3 PRO 112 - QD1 ILE 19 16.64 +/- 5.67 4.011% * 1.3706% (0.84 1.00 0.02 0.02) = 0.194% kept HG3 GLU- 54 - QD1 ILE 19 16.00 +/- 2.11 1.986% * 1.4975% (0.91 1.00 0.02 0.02) = 0.105% kept HG3 GLU- 107 - QD1 ILE 19 18.35 +/- 4.60 1.978% * 1.4072% (0.86 1.00 0.02 0.02) = 0.098% HB3 ASN 15 - QD1 ILE 19 9.45 +/- 0.92 3.626% * 0.6669% (0.41 1.00 0.02 0.02) = 0.086% HB3 LYS+ 117 - QD1 ILE 19 18.71 +/- 7.31 1.355% * 1.5346% (0.94 1.00 0.02 0.02) = 0.074% HG3 GLU- 75 - QD1 ILE 19 12.94 +/- 1.85 1.311% * 1.5346% (0.94 1.00 0.02 0.02) = 0.071% HB2 LYS+ 44 - QD1 ILE 19 10.19 +/- 0.77 2.871% * 0.6669% (0.41 1.00 0.02 0.02) = 0.068% T HB2 LYS+ 44 - QD1 ILE 68 9.26 +/- 1.47 3.751% * 0.3862% (0.02 10.00 0.02 0.02) = 0.051% HG3 GLU- 10 - QD1 ILE 19 13.13 +/- 2.64 3.187% * 0.4510% (0.27 1.00 0.02 0.02) = 0.051% HB3 GLU- 45 - QD1 ILE 19 9.51 +/- 1.00 4.032% * 0.3210% (0.20 1.00 0.02 0.02) = 0.046% HG3 GLU- 75 - QD1 ILE 68 9.83 +/- 0.96 2.961% * 0.0889% (0.05 1.00 0.02 0.02) = 0.009% HG3 GLU- 107 - QD1 ILE 68 14.23 +/- 4.23 2.334% * 0.0815% (0.05 1.00 0.02 0.02) = 0.007% HB3 PRO 112 - QD1 ILE 68 14.44 +/- 4.96 2.315% * 0.0794% (0.05 1.00 0.02 0.02) = 0.006% HB VAL 80 - QD1 ILE 68 12.15 +/- 1.30 1.991% * 0.0921% (0.06 1.00 0.02 0.02) = 0.006% HG2 PRO 112 - QD1 ILE 68 13.99 +/- 4.71 1.922% * 0.0917% (0.06 1.00 0.02 0.02) = 0.006% HG3 GLU- 54 - QD1 ILE 68 15.81 +/- 2.85 1.444% * 0.0867% (0.05 1.00 0.02 0.02) = 0.004% HB3 LYS+ 117 - QD1 ILE 68 19.56 +/- 4.74 1.236% * 0.0889% (0.05 1.00 0.02 0.02) = 0.004% HB3 GLU- 45 - QD1 ILE 68 13.03 +/- 1.26 1.420% * 0.0186% (0.01 1.00 0.02 0.02) = 0.001% HG3 GLN 16 - QD1 ILE 68 15.47 +/- 1.92 0.953% * 0.0234% (0.01 1.00 0.02 0.02) = 0.001% HB3 ASN 15 - QD1 ILE 68 18.17 +/- 1.79 0.537% * 0.0386% (0.02 1.00 0.02 0.02) = 0.001% HG3 GLU- 10 - QD1 ILE 68 19.50 +/- 3.51 0.547% * 0.0261% (0.02 1.00 0.02 0.02) = 0.001% Distance limit 4.70 A violated in 0 structures by 0.03 A, kept. Peak 3795 (2.77, 0.73, 14.31 ppm): 1 chemical-shift based assignment, quality = 0.306, support = 0.02, residual support = 0.02: HB2 ASN 119 - QD1 ILE 68 20.97 +/- 5.57 100.000% *100.0000% (0.31 0.02 0.02) = 100.000% kept Distance limit 3.93 A violated in 20 structures by 17.05 A, eliminated. Peak unassigned. Peak 3796 (1.38, 0.73, 14.31 ppm): 12 chemical-shift based assignments, quality = 0.422, support = 4.38, residual support = 117.2: * O HG13 ILE 68 - QD1 ILE 68 2.14 +/- 0.02 70.175% * 95.4311% (0.42 10.0 4.39 117.53) = 99.596% kept HG LEU 67 - QD1 ILE 68 5.76 +/- 1.34 6.483% * 4.0692% (0.12 1.0 3.01 43.30) = 0.392% kept HG13 ILE 100 - QD1 ILE 68 5.36 +/- 2.23 19.239% * 0.0300% (0.13 1.0 0.02 0.11) = 0.009% HB3 LYS+ 20 - QD1 ILE 68 9.44 +/- 1.39 1.076% * 0.0551% (0.24 1.0 0.02 0.02) = 0.001% HD3 LYS+ 20 - QD1 ILE 68 10.51 +/- 1.82 0.779% * 0.0630% (0.28 1.0 0.02 0.02) = 0.001% QG2 THR 39 - QD1 ILE 68 11.94 +/- 0.91 0.428% * 0.0965% (0.43 1.0 0.02 0.02) = 0.001% HG2 LYS+ 78 - QD1 ILE 68 12.09 +/- 1.24 0.454% * 0.0873% (0.39 1.0 0.02 0.02) = 0.001% QB ALA 11 - QD1 ILE 68 15.28 +/- 2.84 0.306% * 0.0591% (0.26 1.0 0.02 0.02) = 0.000% HB3 LEU 17 - QD1 ILE 68 13.13 +/- 1.53 0.350% * 0.0365% (0.16 1.0 0.02 0.02) = 0.000% QB ALA 93 - QD1 ILE 68 13.90 +/- 1.49 0.293% * 0.0300% (0.13 1.0 0.02 0.02) = 0.000% HG3 LYS+ 81 - QD1 ILE 68 15.25 +/- 1.28 0.212% * 0.0271% (0.12 1.0 0.02 0.02) = 0.000% QB ALA 37 - QD1 ILE 68 15.18 +/- 0.95 0.205% * 0.0150% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 3797 (1.63, 0.73, 14.31 ppm): 11 chemical-shift based assignments, quality = 0.408, support = 5.18, residual support = 117.5: * O HB ILE 68 - QD1 ILE 68 2.63 +/- 0.39 70.798% * 99.3514% (0.41 10.0 5.18 117.53) = 99.964% kept HG12 ILE 101 - QD1 ILE 68 6.76 +/- 1.66 14.480% * 0.1014% (0.42 1.0 0.02 0.02) = 0.021% HG2 ARG+ 22 - QD1 ILE 68 6.96 +/- 1.61 5.814% * 0.0679% (0.28 1.0 0.02 0.02) = 0.006% HG LEU 43 - QD1 ILE 68 9.52 +/- 1.50 2.261% * 0.0994% (0.41 1.0 0.02 0.02) = 0.003% HG LEU 23 - QD1 ILE 68 9.67 +/- 1.47 2.006% * 0.1041% (0.43 1.0 0.02 0.02) = 0.003% HG3 LYS+ 78 - QD1 ILE 68 11.67 +/- 1.09 0.959% * 0.0763% (0.31 1.0 0.02 0.02) = 0.001% HG2 LYS+ 110 - QD1 ILE 68 15.85 +/- 5.34 1.532% * 0.0394% (0.16 1.0 0.02 0.02) = 0.001% HB VAL 122 - QD1 ILE 68 20.77 +/- 5.54 0.355% * 0.0994% (0.41 1.0 0.02 0.02) = 0.001% HB3 PRO 52 - QD1 ILE 68 14.84 +/- 2.04 0.530% * 0.0262% (0.11 1.0 0.02 0.02) = 0.000% HG3 ARG+ 84 - QD1 ILE 68 13.39 +/- 1.14 0.607% * 0.0184% (0.08 1.0 0.02 0.02) = 0.000% HD3 LYS+ 32 - QD1 ILE 68 15.13 +/- 2.29 0.658% * 0.0162% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.07 A, kept. Peak 3798 (2.20, 0.83, 15.60 ppm): 30 chemical-shift based assignments, quality = 0.359, support = 2.29, residual support = 8.3: HB2 GLU- 50 - QD1 ILE 29 4.43 +/- 1.18 22.423% * 33.1391% (0.37 2.08 3.81) = 53.478% kept HB2 PRO 52 - QD1 ILE 29 4.79 +/- 0.78 15.849% * 24.6085% (0.15 3.75 22.18) = 28.068% kept HG2 PRO 112 - QD1 ILE 29 11.12 +/- 4.60 7.558% * 19.0377% (0.98 0.45 0.16) = 10.356% kept HB2 PRO 52 - QG1 VAL 13 11.18 +/- 4.89 9.628% * 8.8380% (0.15 1.36 0.22) = 6.124% kept HG3 GLU- 109 - QG1 VAL 13 18.04 +/- 5.44 1.680% * 3.3788% (0.15 0.52 0.02) = 0.408% kept HG2 PRO 112 - QG1 VAL 13 17.37 +/- 7.25 5.725% * 0.8367% (0.97 0.02 0.02) = 0.345% kept HB VAL 99 - QD1 ILE 29 5.96 +/- 0.68 8.544% * 0.5160% (0.60 0.02 0.02) = 0.317% kept HA1 GLY 58 - QD1 ILE 29 7.05 +/- 1.01 5.520% * 0.4141% (0.48 0.02 0.02) = 0.165% kept HG3 GLU- 18 - QD1 ILE 29 9.90 +/- 0.80 1.600% * 1.1853% (0.30 0.09 0.02) = 0.136% kept HB3 PRO 104 - QD1 ILE 29 13.66 +/- 3.62 3.046% * 0.4817% (0.56 0.02 0.02) = 0.106% kept HG3 MET 97 - QD1 ILE 29 8.13 +/- 0.94 3.093% * 0.4141% (0.48 0.02 0.02) = 0.092% HG2 MET 126 - QG1 VAL 13 24.91 +/-10.07 0.931% * 0.8348% (0.97 0.02 0.02) = 0.056% HB2 GLU- 50 - QG1 VAL 13 11.98 +/- 3.97 2.379% * 0.3161% (0.37 0.02 0.02) = 0.054% HG2 MET 126 - QD1 ILE 29 23.01 +/- 7.92 0.681% * 0.8432% (0.98 0.02 0.02) = 0.041% HG2 GLN 102 - QD1 ILE 29 10.77 +/- 2.08 1.849% * 0.2902% (0.34 0.02 0.02) = 0.039% HG3 MET 126 - QG1 VAL 13 24.92 +/-10.21 0.940% * 0.5109% (0.59 0.02 0.02) = 0.035% HG3 GLU- 18 - QG1 VAL 13 11.86 +/- 1.98 1.330% * 0.2600% (0.30 0.02 0.02) = 0.025% HA1 GLY 58 - QG1 VAL 13 16.47 +/- 4.41 0.818% * 0.4100% (0.47 0.02 0.02) = 0.024% HG3 MET 126 - QD1 ILE 29 23.28 +/- 7.80 0.510% * 0.5160% (0.60 0.02 0.02) = 0.019% HB VAL 99 - QG1 VAL 13 16.44 +/- 3.34 0.496% * 0.5109% (0.59 0.02 0.02) = 0.018% HG3 GLN 102 - QD1 ILE 29 11.44 +/- 1.90 1.288% * 0.1894% (0.22 0.02 0.02) = 0.018% HG2 GLN 102 - QG1 VAL 13 20.24 +/- 5.20 0.679% * 0.2873% (0.33 0.02 0.02) = 0.014% HB3 PRO 104 - QG1 VAL 13 21.72 +/- 5.54 0.391% * 0.4769% (0.55 0.02 0.02) = 0.013% HG3 MET 97 - QG1 VAL 13 16.30 +/- 2.63 0.444% * 0.4100% (0.47 0.02 0.02) = 0.013% HB2 ASP- 82 - QD1 ILE 29 15.21 +/- 1.36 0.468% * 0.3193% (0.37 0.02 0.02) = 0.011% HG3 GLU- 109 - QD1 ILE 29 13.26 +/- 2.89 0.964% * 0.1313% (0.15 0.02 0.02) = 0.009% HG3 GLN 102 - QG1 VAL 13 20.82 +/- 5.13 0.479% * 0.1875% (0.22 0.02 0.02) = 0.006% HB3 GLU- 75 - QD1 ILE 29 16.01 +/- 1.22 0.402% * 0.1710% (0.20 0.02 0.02) = 0.005% HB2 ASP- 82 - QG1 VAL 13 21.78 +/- 2.40 0.168% * 0.3161% (0.37 0.02 0.02) = 0.004% HB3 GLU- 75 - QG1 VAL 13 24.23 +/- 2.47 0.116% * 0.1693% (0.20 0.02 0.02) = 0.001% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 3799 (2.39, 0.83, 15.60 ppm): 8 chemical-shift based assignments, quality = 0.682, support = 3.55, residual support = 13.3: HB3 GLU- 50 - QD1 ILE 29 3.92 +/- 1.33 48.722% * 31.4664% (0.52 3.57 3.81) = 61.433% kept * HB3 ASP- 28 - QD1 ILE 29 6.21 +/- 0.59 14.305% * 62.0574% (0.97 3.78 30.78) = 35.573% kept HG2 PRO 112 - QD1 ILE 29 11.12 +/- 4.60 13.326% * 5.1920% (0.68 0.45 0.16) = 2.773% kept HG2 PRO 112 - QG1 VAL 13 17.37 +/- 7.25 11.657% * 0.2282% (0.67 0.02 0.02) = 0.107% kept HB3 ASP- 28 - QG1 VAL 13 10.83 +/- 3.16 4.332% * 0.3249% (0.96 0.02 0.02) = 0.056% HB3 GLU- 50 - QG1 VAL 13 11.21 +/- 3.96 6.583% * 0.1744% (0.51 0.02 0.02) = 0.046% HB2 LYS+ 78 - QD1 ILE 29 16.25 +/- 1.02 0.802% * 0.2797% (0.82 0.02 0.02) = 0.009% HB2 LYS+ 78 - QG1 VAL 13 23.74 +/- 2.24 0.273% * 0.2769% (0.81 0.02 0.02) = 0.003% Distance limit 4.39 A violated in 0 structures by 0.04 A, kept. Peak 3800 (2.76, 0.83, 15.60 ppm): 2 chemical-shift based assignments, quality = 0.478, support = 0.02, residual support = 0.02: HB2 ASN 119 - QD1 ILE 29 17.61 +/- 5.75 59.305% * 50.2500% (0.48 0.02 0.02) = 59.546% kept HB2 ASN 119 - QG1 VAL 13 21.47 +/- 7.98 40.695% * 49.7500% (0.47 0.02 0.02) = 40.454% kept Distance limit 4.39 A violated in 20 structures by 11.72 A, eliminated. Peak unassigned. Peak 3801 (7.21, 0.83, 15.64 ppm): 4 chemical-shift based assignments, quality = 0.917, support = 4.75, residual support = 28.0: HN TRP 51 - QD1 ILE 29 3.56 +/- 0.47 67.843% * 54.8907% (0.94 5.03 28.20) = 79.233% kept * HH2 TRP 51 - QD1 ILE 29 5.27 +/- 0.54 25.471% * 37.1267% (0.84 3.79 28.20) = 20.121% kept HN TRP 51 - QG1 VAL 13 12.80 +/- 3.75 4.901% * 5.1774% (0.88 0.51 0.02) = 0.540% kept HH2 TRP 51 - QG1 VAL 13 15.70 +/- 3.63 1.784% * 2.8052% (0.79 0.31 0.02) = 0.106% kept Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 3802 (6.88, 0.83, 15.64 ppm): 8 chemical-shift based assignments, quality = 0.864, support = 1.44, residual support = 52.0: * QD PHE 21 - QD1 ILE 29 3.81 +/- 0.43 61.181% * 73.9672% (0.90 1.50 53.48) = 93.817% kept HZ PHE 21 - QD1 ILE 29 6.64 +/- 0.47 12.176% * 12.3656% (0.30 0.75 53.48) = 3.121% kept HD22 ASN 15 - QG1 VAL 13 7.34 +/- 1.35 14.028% * 9.8098% (0.48 0.37 5.42) = 2.853% kept HD21 ASN 119 - QG1 VAL 13 21.96 +/- 8.15 3.641% * 0.9977% (0.91 0.02 0.02) = 0.075% QD PHE 21 - QG1 VAL 13 12.31 +/- 2.36 2.865% * 0.9230% (0.84 0.02 0.02) = 0.055% HD22 ASN 15 - QD1 ILE 29 10.57 +/- 1.47 3.666% * 0.5621% (0.51 0.02 0.02) = 0.043% HD21 ASN 119 - QD1 ILE 29 18.16 +/- 6.29 1.297% * 1.0660% (0.97 0.02 0.02) = 0.029% HZ PHE 21 - QG1 VAL 13 15.80 +/- 2.53 1.146% * 0.3086% (0.28 0.02 0.02) = 0.007% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 3803 (6.74, 0.83, 15.64 ppm): 4 chemical-shift based assignments, quality = 0.841, support = 3.5, residual support = 28.1: * HZ3 TRP 51 - QD1 ILE 29 3.92 +/- 0.56 91.007% * 91.4056% (0.84 3.51 28.20) = 99.659% kept HZ3 TRP 51 - QG1 VAL 13 14.71 +/- 3.22 3.384% * 7.4434% (0.79 0.31 0.02) = 0.302% kept QE TYR 83 - QD1 ILE 29 11.41 +/- 0.97 4.364% * 0.5945% (0.96 0.02 0.02) = 0.031% QE TYR 83 - QG1 VAL 13 18.01 +/- 2.21 1.245% * 0.5564% (0.90 0.02 0.02) = 0.008% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 3804 (9.31, 0.83, 15.64 ppm): 4 chemical-shift based assignments, quality = 0.651, support = 5.14, residual support = 78.4: * HN ILE 29 - QD1 ILE 29 3.86 +/- 0.48 65.529% * 89.4192% (0.67 5.30 81.12) = 95.953% kept HN LEU 23 - QD1 ILE 29 5.72 +/- 0.93 24.109% * 10.1370% (0.27 1.48 13.33) = 4.002% kept HN ILE 29 - QG1 VAL 13 11.08 +/- 2.84 7.515% * 0.3160% (0.62 0.02 0.02) = 0.039% HN LEU 23 - QG1 VAL 13 13.82 +/- 3.49 2.847% * 0.1279% (0.25 0.02 0.02) = 0.006% Distance limit 4.13 A violated in 0 structures by 0.01 A, kept. Peak 3805 (3.87, 0.72, 16.73 ppm): 10 chemical-shift based assignments, quality = 0.808, support = 2.87, residual support = 25.1: * HA GLU- 45 - QG2 ILE 48 4.48 +/- 0.48 58.931% * 93.6251% (0.81 2.89 25.31) = 99.241% kept HD2 PRO 116 - QG2 ILE 48 14.83 +/- 6.28 11.702% * 2.4951% (0.65 0.10 0.02) = 0.525% kept HA2 GLY 114 - QG2 ILE 48 14.75 +/- 6.25 10.215% * 0.5451% (0.68 0.02 0.02) = 0.100% kept HD3 PRO 35 - QG2 ILE 48 11.74 +/- 1.80 5.401% * 0.5661% (0.71 0.02 0.02) = 0.055% HB3 SER 27 - QG2 ILE 48 14.63 +/- 2.22 2.403% * 0.6397% (0.80 0.02 0.02) = 0.028% HB2 SER 85 - QG2 ILE 48 17.42 +/- 1.56 1.229% * 0.5226% (0.65 0.02 0.02) = 0.012% HA LYS+ 117 - QG2 ILE 48 16.41 +/- 6.68 6.962% * 0.0883% (0.11 0.02 0.02) = 0.011% HD2 PRO 86 - QG2 ILE 48 18.51 +/- 2.18 1.249% * 0.4739% (0.59 0.02 0.02) = 0.011% HB3 SER 88 - QG2 ILE 48 20.41 +/- 2.75 1.083% * 0.4988% (0.62 0.02 0.02) = 0.010% HB3 SER 77 - QG2 ILE 48 19.11 +/- 1.24 0.824% * 0.5451% (0.68 0.02 0.02) = 0.008% Distance limit 4.46 A violated in 0 structures by 0.12 A, kept. Peak 3806 (4.06, 0.72, 16.73 ppm): 5 chemical-shift based assignments, quality = 0.513, support = 4.23, residual support = 53.3: T HB3 SER 49 - QG2 ILE 48 5.16 +/- 0.62 35.774% * 69.3666% (0.34 10.00 4.53 53.31) = 59.598% kept * HB2 SER 49 - QG2 ILE 48 4.41 +/- 0.79 55.676% * 30.1905% (0.77 1.00 3.78 53.31) = 40.369% kept HA VAL 125 - QG2 ILE 48 21.93 +/- 7.37 4.645% * 0.1654% (0.80 1.00 0.02 0.02) = 0.018% HB THR 38 - QG2 ILE 48 12.33 +/- 1.06 2.769% * 0.1684% (0.82 1.00 0.02 0.02) = 0.011% HB3 SER 85 - QG2 ILE 48 17.56 +/- 1.71 1.136% * 0.1092% (0.53 1.00 0.02 0.02) = 0.003% Distance limit 4.58 A violated in 0 structures by 0.04 A, kept. Peak 3807 (7.05, 0.02, 16.81 ppm): 2 chemical-shift based assignments, quality = 0.91, support = 1.35, residual support = 11.2: * T QE PHE 21 - QG2 ILE 19 2.75 +/- 0.67 69.357% * 99.8751% (0.91 10.00 1.35 11.18) = 99.945% kept QD TYR 83 - QG2 ILE 19 4.42 +/- 0.80 30.643% * 0.1249% (0.77 1.00 0.02 0.02) = 0.055% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 3808 (6.88, 0.02, 16.81 ppm): 4 chemical-shift based assignments, quality = 0.861, support = 2.95, residual support = 11.2: * QD PHE 21 - QG2 ILE 19 3.43 +/- 0.73 51.438% * 81.8458% (0.96 2.96 11.18) = 87.321% kept HZ PHE 21 - QG2 ILE 19 3.76 +/- 0.88 42.871% * 14.0110% (0.17 2.89 11.18) = 12.459% kept HD22 ASN 15 - QG2 ILE 19 11.36 +/- 1.52 2.465% * 3.6085% (0.70 0.18 0.02) = 0.184% kept HD21 ASN 119 - QG2 ILE 19 20.03 +/- 8.12 3.225% * 0.5347% (0.93 0.02 0.02) = 0.036% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 3809 (3.99, 0.02, 16.86 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 4.18, residual support = 44.2: * T HB THR 95 - QG2 ILE 19 2.32 +/- 0.75 91.868% * 99.7679% (0.73 10.00 4.18 44.17) = 99.993% kept HA THR 38 - QG2 ILE 19 7.63 +/- 0.74 5.152% * 0.0723% (0.53 1.00 0.02 0.02) = 0.004% HA1 GLY 92 - QG2 ILE 19 10.22 +/- 0.90 1.670% * 0.1326% (0.96 1.00 0.02 0.02) = 0.002% HA VAL 13 - QG2 ILE 19 14.42 +/- 1.21 1.309% * 0.0272% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 3810 (4.81, 1.48, 17.39 ppm): 4 chemical-shift based assignments, quality = 0.866, support = 0.02, residual support = 0.02: HB THR 39 - QB ALA 70 12.45 +/- 1.66 39.257% * 29.6331% (0.85 0.02 0.02) = 41.285% kept HA LEU 23 - QB ALA 70 14.59 +/- 1.14 25.525% * 32.9687% (0.94 0.02 0.02) = 29.865% kept HA GLU- 18 - QB ALA 70 15.09 +/- 2.42 24.075% * 30.6375% (0.88 0.02 0.02) = 26.177% kept HA ASN 15 - QB ALA 70 19.54 +/- 2.87 11.142% * 6.7606% (0.19 0.02 0.02) = 2.673% kept Distance limit 4.64 A violated in 20 structures by 6.34 A, eliminated. Peak unassigned. Peak 3811 (4.99, 1.48, 17.39 ppm): 4 chemical-shift based assignments, quality = 0.941, support = 2.29, residual support = 4.23: * HA SER 69 - QB ALA 70 3.93 +/- 0.06 65.306% * 72.5462% (0.97 2.44 4.63) = 91.214% kept HA ILE 68 - QB ALA 70 6.35 +/- 0.38 16.432% * 14.2118% (0.75 0.62 0.02) = 4.496% kept HA MET 97 - QB ALA 70 6.97 +/- 1.69 17.460% * 12.7408% (0.55 0.75 0.02) = 4.283% kept HA PRO 31 - QB ALA 70 17.68 +/- 2.21 0.803% * 0.5013% (0.82 0.02 0.02) = 0.008% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 3812 (7.97, 1.48, 17.39 ppm): 3 chemical-shift based assignments, quality = 0.438, support = 2.92, residual support = 3.45: * HN LYS+ 72 - QB ALA 70 3.51 +/- 0.31 96.625% * 98.4999% (0.44 2.93 3.45) = 99.968% kept HN LEU 43 - QB ALA 70 12.73 +/- 1.35 2.229% * 1.2028% (0.78 0.02 0.02) = 0.028% HN MET 126 - QB ALA 70 28.33 +/- 9.76 1.147% * 0.2973% (0.19 0.02 0.02) = 0.004% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 3813 (8.37, 1.48, 17.39 ppm): 4 chemical-shift based assignments, quality = 0.902, support = 3.88, residual support = 16.7: * HN GLY 71 - QB ALA 70 3.57 +/- 0.45 96.767% * 99.2619% (0.90 3.88 16.65) = 99.992% kept HN LYS+ 108 - QB ALA 70 18.78 +/- 4.46 1.127% * 0.3588% (0.63 0.02 0.02) = 0.004% HN ALA 103 - QB ALA 70 16.83 +/- 2.28 0.992% * 0.2081% (0.37 0.02 0.02) = 0.002% HN GLU- 109 - QB ALA 70 19.60 +/- 4.72 1.114% * 0.1712% (0.30 0.02 0.02) = 0.002% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 3814 (9.51, 1.48, 17.39 ppm): 2 chemical-shift based assignments, quality = 0.367, support = 2.96, residual support = 15.1: * O HN ALA 70 - QB ALA 70 2.81 +/- 0.16 99.500% * 99.7968% (0.37 10.0 2.96 15.14) = 99.999% kept HE1 TRP 51 - QB ALA 70 17.71 +/- 1.82 0.500% * 0.2032% (0.75 1.0 0.02 0.02) = 0.001% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 3815 (7.28, 0.94, 17.30 ppm): 1 chemical-shift based assignment, quality = 0.675, support = 0.02, residual support = 0.02: HN ILE 48 - QG2 ILE 29 7.21 +/- 0.97 100.000% *100.0000% (0.67 0.02 0.02) = 100.000% kept Distance limit 4.66 A violated in 18 structures by 2.55 A, eliminated. Peak unassigned. Peak 3816 (4.73, 0.94, 17.30 ppm): 5 chemical-shift based assignments, quality = 0.595, support = 3.02, residual support = 13.3: HA2 GLY 30 - QG2 ILE 29 3.96 +/- 0.37 56.157% * 77.4622% (0.55 3.42 15.29) = 85.626% kept HA LYS+ 20 - QG2 ILE 29 5.14 +/- 1.38 33.536% * 21.6984% (0.85 0.63 1.10) = 14.324% kept HA VAL 99 - QG2 ILE 29 8.97 +/- 0.88 5.242% * 0.1779% (0.22 0.02 0.02) = 0.018% HA THR 39 - QG2 ILE 29 11.93 +/- 0.74 2.125% * 0.3889% (0.48 0.02 0.02) = 0.016% HA THR 61 - QG2 ILE 29 11.59 +/- 1.37 2.940% * 0.2725% (0.33 0.02 0.02) = 0.016% Distance limit 4.46 A violated in 0 structures by 0.01 A, kept. Peak 3817 (4.79, 2.06, 16.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3818 (9.24, 0.86, 17.86 ppm): 1 chemical-shift based assignment, quality = 0.398, support = 4.5, residual support = 84.1: * HN ILE 100 - QG2 ILE 100 2.77 +/- 0.56 100.000% *100.0000% (0.40 4.50 84.11) = 100.000% kept Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 3819 (8.17, 1.56, 18.43 ppm): 4 chemical-shift based assignments, quality = 0.957, support = 2.75, residual support = 12.4: * HN SER 41 - QB ALA 42 4.11 +/- 0.14 84.804% * 89.8660% (0.96 2.76 12.47) = 99.496% kept HN GLN 16 - QB ALA 42 12.77 +/- 1.94 3.699% * 9.6104% (0.90 0.31 0.02) = 0.464% kept HN SER 77 - QB ALA 42 10.12 +/- 0.54 5.877% * 0.3758% (0.55 0.02 0.02) = 0.029% HN ALA 33 - QB ALA 42 10.60 +/- 0.90 5.620% * 0.1478% (0.22 0.02 0.02) = 0.011% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 3820 (4.02, 1.43, 18.95 ppm): 5 chemical-shift based assignments, quality = 0.754, support = 0.02, residual support = 0.02: T HA THR 38 - QB ALA 91 14.17 +/- 3.44 16.234% * 80.3639% (0.79 10.00 0.02 0.02) = 77.225% kept HB THR 95 - QB ALA 91 9.24 +/- 1.45 29.084% * 6.0873% (0.60 1.00 0.02 0.02) = 10.480% kept HA VAL 13 - QB ALA 91 13.42 +/- 2.37 12.751% * 10.0362% (0.98 1.00 0.02 0.02) = 7.575% kept HB3 SER 85 - QB ALA 91 9.10 +/- 2.76 34.258% * 1.9862% (0.19 1.00 0.02 0.02) = 4.028% kept HB3 SER 49 - QB ALA 91 16.50 +/- 3.30 7.673% * 1.5265% (0.15 1.00 0.02 0.02) = 0.693% kept Distance limit 4.26 A violated in 17 structures by 3.23 A, eliminated. Peak unassigned. Peak 3821 (7.36, 1.14, 19.89 ppm): 1 chemical-shift based assignment, quality = 0.311, support = 0.02, residual support = 0.02: HE22 GLN 102 - QB ALA 33 20.35 +/- 3.08 100.000% *100.0000% (0.31 0.02 0.02) = 100.000% kept Distance limit 4.36 A violated in 20 structures by 15.99 A, eliminated. Peak unassigned. Peak 3822 (4.12, 0.91, 20.89 ppm): 18 chemical-shift based assignments, quality = 0.218, support = 1.98, residual support = 28.4: * O T HA LYS+ 110 - HG3 LYS+ 110 2.93 +/- 0.42 56.510% * 90.0060% (0.22 10.0 10.00 1.93 28.71) = 96.356% kept HB2 SER 88 - QG2 VAL 87 4.07 +/- 1.06 33.466% * 5.6800% (0.09 1.0 1.00 3.26 19.20) = 3.601% kept T HA LYS+ 110 - QG2 VAL 87 20.33 +/- 6.40 0.812% * 0.7099% (0.18 1.0 10.00 0.02 0.02) = 0.011% T HB3 SER 49 - QG2 VAL 87 16.32 +/- 2.89 0.480% * 1.1434% (0.28 1.0 10.00 0.02 0.02) = 0.010% T HB3 SER 49 - HG3 LYS+ 110 20.24 +/- 5.29 0.290% * 1.4496% (0.36 1.0 10.00 0.02 0.02) = 0.008% HA ARG+ 53 - HG3 LYS+ 110 16.47 +/- 5.77 2.172% * 0.1328% (0.33 1.0 1.00 0.02 0.02) = 0.005% HA LYS+ 63 - HG3 LYS+ 110 20.57 +/- 7.10 1.550% * 0.0774% (0.19 1.0 1.00 0.02 0.02) = 0.002% HA ALA 70 - HG3 LYS+ 110 23.51 +/- 7.51 0.746% * 0.0836% (0.21 1.0 1.00 0.02 0.02) = 0.001% HA THR 46 - QG2 VAL 87 16.03 +/- 2.15 0.408% * 0.1088% (0.27 1.0 1.00 0.02 0.02) = 0.001% HA2 GLY 71 - HG3 LYS+ 110 23.26 +/- 7.48 0.539% * 0.0774% (0.19 1.0 1.00 0.02 0.02) = 0.001% HA ALA 70 - QG2 VAL 87 15.67 +/- 3.25 0.543% * 0.0660% (0.16 1.0 1.00 0.02 0.02) = 0.001% HA THR 46 - HG3 LYS+ 110 20.95 +/- 4.99 0.203% * 0.1379% (0.34 1.0 1.00 0.02 0.02) = 0.001% HA THR 24 - HG3 LYS+ 110 15.13 +/- 4.56 0.852% * 0.0315% (0.08 1.0 1.00 0.02 0.02) = 0.001% HA ARG+ 53 - QG2 VAL 87 18.81 +/- 2.77 0.254% * 0.1047% (0.26 1.0 1.00 0.02 0.02) = 0.001% HA2 GLY 71 - QG2 VAL 87 18.23 +/- 3.09 0.292% * 0.0610% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 88 - HG3 LYS+ 110 26.07 +/- 8.68 0.341% * 0.0442% (0.11 1.0 1.00 0.02 0.02) = 0.000% HA THR 24 - QG2 VAL 87 17.06 +/- 3.06 0.413% * 0.0248% (0.06 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 63 - QG2 VAL 87 23.00 +/- 2.62 0.130% * 0.0610% (0.15 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 3823 (7.39, 0.70, 21.22 ppm): 4 chemical-shift based assignments, quality = 0.669, support = 4.16, residual support = 44.5: HN GLU- 64 - QG1 VAL 65 3.65 +/- 0.97 68.660% * 99.3982% (0.67 4.17 44.58) = 99.875% kept HE22 GLN 102 - QG1 VAL 65 9.00 +/- 4.02 28.570% * 0.2856% (0.40 0.02 0.97) = 0.119% kept HE22 GLN 102 - QG2 THR 96 14.42 +/- 2.56 1.905% * 0.1184% (0.17 0.02 0.02) = 0.003% HN GLU- 64 - QG2 THR 96 16.55 +/- 0.85 0.865% * 0.1979% (0.28 0.02 0.02) = 0.003% Distance limit 4.19 A violated in 0 structures by 0.03 A, kept. Peak 3824 (4.21, 0.70, 21.22 ppm): 16 chemical-shift based assignments, quality = 0.281, support = 4.19, residual support = 37.7: * O T HA VAL 65 - QG1 VAL 65 2.91 +/- 0.32 73.411% * 55.1879% (0.27 10.0 10.00 4.34 39.16) = 96.290% kept T HB3 SER 49 - QG1 VAL 65 9.06 +/- 1.70 3.393% * 32.0885% (0.68 1.0 10.00 0.46 0.02) = 2.587% kept T HA SER 49 - QG1 VAL 65 8.39 +/- 1.67 4.329% * 10.2044% (0.22 1.0 10.00 0.46 0.02) = 1.050% kept T HA VAL 73 - QG1 VAL 65 9.94 +/- 0.95 2.030% * 0.4419% (0.22 1.0 10.00 0.02 0.02) = 0.021% T HA VAL 73 - QG2 THR 96 9.95 +/- 1.29 2.227% * 0.1833% (0.09 1.0 10.00 0.02 0.02) = 0.010% HA ASP- 82 - QG2 THR 96 8.64 +/- 2.42 4.614% * 0.0821% (0.40 1.0 1.00 0.02 0.02) = 0.009% T HA GLU- 109 - QG2 THR 96 16.09 +/- 4.71 1.137% * 0.3089% (0.15 1.0 10.00 0.02 0.02) = 0.008% T HB3 SER 49 - QG2 THR 96 15.64 +/- 1.04 0.552% * 0.5762% (0.28 1.0 10.00 0.02 0.02) = 0.008% T HA VAL 65 - QG2 THR 96 13.42 +/- 1.23 0.877% * 0.2289% (0.11 1.0 10.00 0.02 0.02) = 0.005% HA ALA 42 - QG1 VAL 65 9.28 +/- 1.40 3.023% * 0.0348% (0.17 1.0 1.00 0.02 0.02) = 0.002% HA GLU- 109 - QG1 VAL 65 14.73 +/- 3.64 1.176% * 0.0745% (0.37 1.0 1.00 0.02 0.02) = 0.002% HA ASP- 82 - QG1 VAL 65 16.95 +/- 1.42 0.417% * 0.1981% (0.97 1.0 1.00 0.02 0.02) = 0.002% T HA SER 49 - QG2 THR 96 16.44 +/- 0.83 0.450% * 0.1833% (0.09 1.0 10.00 0.02 0.02) = 0.002% HA GLU- 12 - QG2 THR 96 15.27 +/- 3.29 1.421% * 0.0565% (0.28 1.0 1.00 0.02 0.02) = 0.002% HA GLU- 12 - QG1 VAL 65 18.59 +/- 2.00 0.349% * 0.1363% (0.67 1.0 1.00 0.02 0.02) = 0.001% HA ALA 42 - QG2 THR 96 14.75 +/- 0.92 0.595% * 0.0144% (0.07 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 3825 (4.38, 1.08, 21.52 ppm): 30 chemical-shift based assignments, quality = 0.552, support = 3.49, residual support = 31.0: * O HA THR 95 - QG2 THR 95 2.66 +/- 0.15 27.940% * 82.4883% (0.68 10.0 1.00 3.33 32.04) = 78.579% kept O T HB THR 61 - QG2 THR 61 2.16 +/- 0.01 50.871% * 11.6256% (0.10 10.0 10.00 4.11 27.57) = 20.164% kept HA LYS+ 60 - QG2 THR 61 3.80 +/- 0.36 10.083% * 3.5540% (0.15 1.0 1.00 3.89 23.11) = 1.222% kept T HA ALA 37 - QG2 THR 95 10.75 +/- 1.67 0.604% * 1.0417% (0.85 1.0 10.00 0.02 0.02) = 0.021% HA SER 88 - QG2 THR 95 11.41 +/- 1.71 0.475% * 0.1190% (0.98 1.0 1.00 0.02 0.02) = 0.002% HA ASN 57 - QG2 THR 61 8.25 +/- 2.32 2.865% * 0.0173% (0.14 1.0 1.00 0.02 0.02) = 0.002% HA PRO 86 - QG2 THR 95 7.69 +/- 1.14 1.519% * 0.0299% (0.25 1.0 1.00 0.02 0.02) = 0.002% HA ALA 91 - QG2 THR 95 11.87 +/- 0.72 0.325% * 0.1198% (0.98 1.0 1.00 0.02 0.02) = 0.001% HA SER 27 - QG2 THR 95 12.20 +/- 1.52 0.330% * 0.1077% (0.88 1.0 1.00 0.02 0.02) = 0.001% HA TRP 51 - QG2 THR 95 11.42 +/- 1.10 0.384% * 0.0872% (0.71 1.0 1.00 0.02 0.02) = 0.001% T HA ALA 37 - QG2 THR 61 17.63 +/- 2.07 0.104% * 0.2072% (0.17 1.0 10.00 0.02 0.02) = 0.001% HA PRO 104 - QG2 THR 61 16.03 +/- 4.12 1.272% * 0.0135% (0.11 1.0 1.00 0.02 0.02) = 0.001% HA PRO 116 - QG2 THR 95 20.34 +/- 6.81 0.362% * 0.0371% (0.30 1.0 1.00 0.02 0.02) = 0.000% HA ASN 57 - QG2 THR 95 16.69 +/- 2.00 0.134% * 0.0872% (0.71 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 26 - QG2 THR 95 13.82 +/- 1.43 0.218% * 0.0451% (0.37 1.0 1.00 0.02 0.02) = 0.000% HA PRO 104 - QG2 THR 95 18.18 +/- 3.04 0.144% * 0.0680% (0.56 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 60 - QG2 THR 95 17.47 +/- 1.40 0.103% * 0.0918% (0.75 1.0 1.00 0.02 0.02) = 0.000% HB THR 61 - QG2 THR 95 16.07 +/- 1.79 0.145% * 0.0585% (0.48 1.0 1.00 0.02 0.02) = 0.000% HA TRP 51 - QG2 THR 61 10.63 +/- 1.07 0.469% * 0.0173% (0.14 1.0 1.00 0.02 0.02) = 0.000% HA PRO 112 - QG2 THR 95 17.81 +/- 4.77 0.160% * 0.0451% (0.37 1.0 1.00 0.02 0.02) = 0.000% HA PRO 116 - QG2 THR 61 17.36 +/- 7.00 0.456% * 0.0074% (0.06 1.0 1.00 0.02 0.02) = 0.000% HA HIS+ 14 - QG2 THR 95 14.81 +/- 1.25 0.174% * 0.0185% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA PRO 112 - QG2 THR 61 15.80 +/- 5.50 0.310% * 0.0090% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA SER 27 - QG2 THR 61 17.24 +/- 1.76 0.113% * 0.0214% (0.18 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 26 - QG2 THR 61 16.34 +/- 2.68 0.164% * 0.0090% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA THR 95 - QG2 THR 61 19.35 +/- 1.47 0.076% * 0.0164% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA SER 88 - QG2 THR 61 24.21 +/- 2.78 0.043% * 0.0237% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA ALA 91 - QG2 THR 61 24.84 +/- 2.45 0.037% * 0.0238% (0.20 1.0 1.00 0.02 0.02) = 0.000% HA PRO 86 - QG2 THR 61 22.04 +/- 2.34 0.053% * 0.0060% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA HIS+ 14 - QG2 THR 61 20.45 +/- 2.36 0.067% * 0.0037% (0.03 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 3826 (4.87, 1.08, 21.52 ppm): 6 chemical-shift based assignments, quality = 0.597, support = 3.03, residual support = 31.9: * HA ILE 19 - QG2 THR 95 3.57 +/- 0.69 53.670% * 44.6248% (0.64 2.53 44.17) = 50.474% kept HA THR 96 - QG2 THR 95 3.88 +/- 0.30 42.956% * 54.6964% (0.56 3.54 19.45) = 49.515% kept HA ASP- 115 - QG2 THR 95 19.73 +/- 6.10 0.642% * 0.4563% (0.82 0.02 0.02) = 0.006% HA ASP- 115 - QG2 THR 61 17.62 +/- 6.24 1.677% * 0.0908% (0.16 0.02 0.02) = 0.003% HA ILE 19 - QG2 THR 61 16.78 +/- 1.16 0.605% * 0.0703% (0.13 0.02 0.02) = 0.001% HA THR 96 - QG2 THR 61 18.29 +/- 0.99 0.449% * 0.0615% (0.11 0.02 0.02) = 0.001% Distance limit 3.89 A violated in 0 structures by 0.01 A, kept. Peak 3828 (5.36, 1.38, 22.41 ppm): 1 chemical-shift based assignment, quality = 0.753, support = 5.34, residual support = 24.3: HA THR 79 - QG2 THR 39 3.84 +/- 0.34 100.000% *100.0000% (0.75 5.34 24.32) = 100.000% kept Distance limit 4.09 A violated in 0 structures by 0.06 A, kept. Peak 3829 (4.74, 1.10, 22.26 ppm): 4 chemical-shift based assignments, quality = 0.252, support = 2.96, residual support = 24.3: HA THR 39 - QG2 THR 79 2.70 +/- 0.73 97.169% * 97.3125% (0.25 2.96 24.32) = 99.969% kept HA LYS+ 20 - QG2 THR 79 13.05 +/- 0.66 1.387% * 1.4650% (0.56 0.02 0.02) = 0.021% HA2 GLY 30 - QG2 THR 79 16.90 +/- 1.71 0.761% * 0.8005% (0.31 0.02 0.02) = 0.006% HA THR 61 - QG2 THR 79 16.67 +/- 1.41 0.683% * 0.4221% (0.16 0.02 0.02) = 0.003% Distance limit 3.22 A violated in 1 structures by 0.12 A, kept. Peak 3830 (3.47, -0.11, 21.88 ppm): 6 chemical-shift based assignments, quality = 0.716, support = 4.13, residual support = 24.9: * HA VAL 40 - QD1 LEU 43 4.49 +/- 0.48 46.116% * 65.2664% (0.71 4.86 31.75) = 70.955% kept HA VAL 80 - QD1 LEU 43 4.92 +/- 0.65 36.779% * 33.3483% (0.74 2.36 8.10) = 28.915% kept HA VAL 62 - QD1 LEU 43 9.63 +/- 1.42 5.420% * 0.5805% (0.27 0.11 0.02) = 0.074% HD3 PRO 31 - QD1 LEU 43 11.04 +/- 0.90 3.400% * 0.3625% (0.95 0.02 0.02) = 0.029% HA1 GLY 71 - QD1 LEU 43 13.44 +/- 0.89 1.823% * 0.3690% (0.97 0.02 0.02) = 0.016% HA1 GLY 30 - QD1 LEU 43 9.48 +/- 1.19 6.462% * 0.0732% (0.19 0.02 0.02) = 0.011% Distance limit 4.33 A violated in 0 structures by 0.07 A, kept. Peak 3831 (2.59, -0.11, 21.88 ppm): 5 chemical-shift based assignments, quality = 0.48, support = 2.23, residual support = 26.5: * T HB2 PHE 34 - QD1 LEU 43 3.90 +/- 0.31 79.537% * 88.0184% (0.47 10.00 2.25 26.95) = 98.368% kept HB3 PRO 35 - QD1 LEU 43 7.93 +/- 0.51 10.131% * 10.6226% (0.92 1.00 1.24 0.02) = 1.512% kept HE3 LYS+ 20 - QD1 LEU 43 9.42 +/- 1.17 6.883% * 1.2165% (0.13 1.00 0.99 0.02) = 0.118% kept HG2 MET 118 - QD1 LEU 43 20.88 +/- 5.68 0.850% * 0.1097% (0.59 1.00 0.02 0.02) = 0.001% HG2 PRO 112 - QD1 LEU 43 15.49 +/- 4.57 2.599% * 0.0327% (0.18 1.00 0.02 0.02) = 0.001% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 3832 (2.44, 0.39, 21.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3833 (8.22, 0.68, 21.70 ppm): 20 chemical-shift based assignments, quality = 0.968, support = 4.42, residual support = 75.5: * HN VAL 94 - QG2 VAL 94 2.44 +/- 0.66 65.829% * 96.8349% (0.97 4.42 75.58) = 99.921% kept HN ALA 11 - QG2 VAL 94 8.99 +/- 2.96 2.646% * 0.4142% (0.92 0.02 0.02) = 0.017% HN ALA 33 - QG2 VAL 94 8.07 +/- 1.58 7.414% * 0.1217% (0.27 0.02 0.02) = 0.014% HN GLU- 12 - QG2 VAL 94 9.28 +/- 2.88 4.841% * 0.1217% (0.27 0.02 0.02) = 0.009% HN VAL 94 - QG2 THR 96 7.57 +/- 0.88 3.476% * 0.1358% (0.30 0.02 0.22) = 0.007% HN ALA 11 - QG2 THR 96 13.64 +/- 3.58 3.036% * 0.1284% (0.28 0.02 0.02) = 0.006% HN LYS+ 81 - QG2 VAL 94 10.46 +/- 2.16 2.313% * 0.1643% (0.36 0.02 0.02) = 0.006% HN VAL 105 - QG2 VAL 94 18.47 +/- 4.65 0.510% * 0.4369% (0.97 0.02 0.02) = 0.003% HN GLU- 45 - QG2 VAL 94 14.30 +/- 0.98 0.497% * 0.3927% (0.87 0.02 0.02) = 0.003% HN SER 49 - QG2 VAL 94 13.74 +/- 1.17 0.563% * 0.2832% (0.63 0.02 0.02) = 0.002% HN LEU 67 - QG2 VAL 94 13.81 +/- 1.55 0.611% * 0.1643% (0.36 0.02 0.02) = 0.002% HN GLU- 12 - QG2 THR 96 14.25 +/- 3.38 2.603% * 0.0378% (0.08 0.02 0.02) = 0.002% HN LYS+ 81 - QG2 THR 96 10.33 +/- 2.24 1.665% * 0.0510% (0.11 0.02 0.02) = 0.001% HN GLY 58 - QG2 VAL 94 16.49 +/- 2.05 0.346% * 0.2131% (0.47 0.02 0.02) = 0.001% HN LEU 67 - QG2 THR 96 10.63 +/- 1.12 1.261% * 0.0510% (0.11 0.02 0.02) = 0.001% HN GLU- 45 - QG2 THR 96 14.14 +/- 0.77 0.511% * 0.1218% (0.27 0.02 0.02) = 0.001% HN VAL 105 - QG2 THR 96 15.99 +/- 2.91 0.383% * 0.1355% (0.30 0.02 0.02) = 0.001% HN SER 49 - QG2 THR 96 15.06 +/- 0.63 0.435% * 0.0878% (0.19 0.02 0.02) = 0.001% HN ALA 33 - QG2 THR 96 13.32 +/- 1.10 0.678% * 0.0378% (0.08 0.02 0.02) = 0.000% HN GLY 58 - QG2 THR 96 16.09 +/- 1.36 0.380% * 0.0661% (0.15 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 3834 (4.26, 0.68, 21.72 ppm): 42 chemical-shift based assignments, quality = 0.726, support = 3.91, residual support = 74.3: * O HA VAL 94 - QG2 VAL 94 2.82 +/- 0.42 30.086% * 92.9067% (0.73 10.0 3.97 75.58) = 98.274% kept HA ARG+ 84 - QG2 VAL 94 5.89 +/- 1.79 8.699% * 4.7012% (0.76 1.0 0.97 1.23) = 1.438% kept HA SER 85 - QG2 VAL 94 5.56 +/- 1.71 8.186% * 0.7168% (0.76 1.0 0.15 0.02) = 0.206% kept HA ALA 11 - QG2 VAL 94 9.07 +/- 3.25 7.633% * 0.0883% (0.69 1.0 0.02 0.02) = 0.024% HA LEU 90 - QG2 VAL 94 6.85 +/- 2.23 6.860% * 0.0592% (0.46 1.0 0.02 0.02) = 0.014% HA SER 85 - QG2 THR 96 6.34 +/- 2.64 9.123% * 0.0276% (0.22 1.0 0.02 1.53) = 0.009% HA ARG+ 84 - QG2 THR 96 6.51 +/- 2.29 6.771% * 0.0276% (0.22 1.0 0.02 0.02) = 0.007% HA LYS+ 108 - QG2 VAL 94 16.60 +/- 6.43 3.835% * 0.0303% (0.24 1.0 0.02 0.02) = 0.004% HA GLU- 107 - QG2 VAL 94 17.03 +/- 6.00 0.968% * 0.1015% (0.79 1.0 0.02 0.02) = 0.003% HA GLU- 10 - QG2 VAL 94 9.17 +/- 2.79 2.167% * 0.0303% (0.24 1.0 0.02 0.02) = 0.002% HA ASN 119 - QG2 VAL 94 20.35 +/- 8.44 0.632% * 0.1015% (0.79 1.0 0.02 0.02) = 0.002% HA VAL 94 - QG2 THR 96 7.66 +/- 0.49 1.680% * 0.0264% (0.21 1.0 0.02 0.22) = 0.002% HA THR 106 - QG2 VAL 94 17.68 +/- 5.66 1.496% * 0.0271% (0.21 1.0 0.02 0.02) = 0.001% HA ALA 11 - QG2 THR 96 13.89 +/- 3.81 1.567% * 0.0250% (0.20 1.0 0.02 0.02) = 0.001% HA PRO 52 - QG2 VAL 94 13.96 +/- 1.86 0.368% * 0.0973% (0.76 1.0 0.02 0.02) = 0.001% HA VAL 122 - QG2 VAL 94 19.68 +/- 8.60 0.509% * 0.0688% (0.54 1.0 0.02 0.02) = 0.001% HA VAL 122 - QG2 THR 96 20.62 +/- 8.38 1.678% * 0.0195% (0.15 1.0 0.02 0.02) = 0.001% HA GLU- 75 - QG2 VAL 94 16.01 +/- 1.52 0.190% * 0.1213% (0.95 1.0 0.02 0.02) = 0.001% HA GLU- 56 - QG2 VAL 94 17.28 +/- 3.01 0.170% * 0.1173% (0.92 1.0 0.02 0.02) = 0.001% HA ASN 76 - QG2 VAL 94 16.00 +/- 1.55 0.190% * 0.0973% (0.76 1.0 0.02 0.02) = 0.001% HA GLU- 64 - QG2 VAL 94 18.77 +/- 2.16 0.143% * 0.1216% (0.95 1.0 0.02 0.02) = 0.001% HB3 CYS 121 - QG2 VAL 94 20.24 +/- 8.95 0.437% * 0.0375% (0.29 1.0 0.02 0.02) = 0.001% HA GLU- 75 - QG2 THR 96 12.21 +/- 1.65 0.453% * 0.0344% (0.27 1.0 0.02 0.02) = 0.001% HA GLU- 107 - QG2 THR 96 15.38 +/- 5.13 0.510% * 0.0288% (0.23 1.0 0.02 0.02) = 0.001% HB3 SER 49 - QG2 VAL 94 13.44 +/- 1.84 0.332% * 0.0285% (0.22 1.0 0.02 0.02) = 0.000% HA PRO 59 - QG2 VAL 94 18.66 +/- 2.37 0.154% * 0.0592% (0.46 1.0 0.02 0.02) = 0.000% HA ASN 76 - QG2 THR 96 13.43 +/- 1.66 0.330% * 0.0276% (0.22 1.0 0.02 0.02) = 0.000% HA CYS 121 - QG2 VAL 94 20.51 +/- 8.81 0.355% * 0.0241% (0.19 1.0 0.02 0.02) = 0.000% HA ASN 119 - QG2 THR 96 21.26 +/- 8.11 0.287% * 0.0288% (0.23 1.0 0.02 0.02) = 0.000% HA LEU 90 - QG2 THR 96 12.53 +/- 1.55 0.432% * 0.0168% (0.13 1.0 0.02 0.02) = 0.000% HA GLU- 54 - QG2 VAL 94 16.76 +/- 2.90 0.209% * 0.0303% (0.24 1.0 0.02 0.02) = 0.000% HA GLU- 64 - QG2 THR 96 16.36 +/- 1.43 0.182% * 0.0345% (0.27 1.0 0.02 0.02) = 0.000% HA PRO 52 - QG2 THR 96 15.61 +/- 1.45 0.213% * 0.0276% (0.22 1.0 0.02 0.02) = 0.000% HA GLU- 10 - QG2 THR 96 13.64 +/- 3.42 0.643% * 0.0086% (0.07 1.0 0.02 0.02) = 0.000% HA GLU- 56 - QG2 THR 96 17.34 +/- 2.16 0.147% * 0.0333% (0.26 1.0 0.02 0.02) = 0.000% HB3 CYS 121 - QG2 THR 96 21.01 +/- 8.53 0.401% * 0.0106% (0.08 1.0 0.02 0.02) = 0.000% HA THR 106 - QG2 THR 96 15.47 +/- 4.56 0.512% * 0.0077% (0.06 1.0 0.02 0.02) = 0.000% HA CYS 121 - QG2 THR 96 21.49 +/- 8.38 0.520% * 0.0068% (0.05 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - QG2 THR 96 15.62 +/- 5.36 0.387% * 0.0086% (0.07 1.0 0.02 0.02) = 0.000% HA PRO 59 - QG2 THR 96 17.44 +/- 2.28 0.185% * 0.0168% (0.13 1.0 0.02 0.02) = 0.000% HB3 SER 49 - QG2 THR 96 15.64 +/- 1.04 0.195% * 0.0081% (0.06 1.0 0.02 0.02) = 0.000% HA GLU- 54 - QG2 THR 96 17.40 +/- 2.48 0.166% * 0.0086% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 3835 (4.80, 0.92, 21.14 ppm): 12 chemical-shift based assignments, quality = 0.563, support = 0.02, residual support = 0.02: HA GLU- 18 - QG2 VAL 87 7.28 +/- 2.02 26.804% * 10.2776% (0.51 0.02 0.02) = 33.336% kept HA GLU- 18 - HG3 LYS+ 110 21.32 +/- 7.86 9.946% * 14.5898% (0.72 0.02 0.02) = 17.559% kept HA LEU 23 - HG3 LYS+ 110 15.10 +/- 4.28 7.450% * 19.0909% (0.94 0.02 0.02) = 17.212% kept HA ASN 15 - QG2 VAL 87 9.60 +/- 3.58 17.083% * 4.1508% (0.20 0.02 0.02) = 8.580% kept HA LEU 23 - QG2 VAL 105 9.74 +/- 2.53 17.750% * 3.1875% (0.16 0.02 0.02) = 6.846% kept HA LEU 23 - QG2 VAL 87 15.75 +/- 2.61 3.034% * 13.4484% (0.66 0.02 0.02) = 4.937% kept HB THR 39 - QG2 VAL 87 16.62 +/- 2.31 3.597% * 9.7655% (0.48 0.02 0.02) = 4.251% kept HA ASN 15 - HG3 LYS+ 110 21.43 +/- 6.21 5.635% * 5.8923% (0.29 0.02 0.02) = 4.018% kept HB THR 39 - HG3 LYS+ 110 26.52 +/- 6.54 0.987% * 13.8628% (0.68 0.02 0.02) = 1.655% kept HA GLU- 18 - QG2 VAL 105 19.24 +/- 4.22 3.072% * 2.4359% (0.12 0.02 0.02) = 0.906% kept HA ASN 15 - QG2 VAL 105 19.47 +/- 4.44 3.731% * 0.9838% (0.05 0.02 0.02) = 0.444% kept HB THR 39 - QG2 VAL 105 23.04 +/- 1.93 0.912% * 2.3146% (0.11 0.02 0.02) = 0.255% kept Distance limit 3.56 A violated in 15 structures by 2.43 A, eliminated. Peak unassigned. Peak 3836 (7.99, 1.42, 21.50 ppm): 8 chemical-shift based assignments, quality = 0.835, support = 2.69, residual support = 12.1: * HN LEU 43 - QG2 THR 38 3.30 +/- 0.34 79.412% * 34.7303% (0.81 2.25 6.57) = 71.947% kept HN LEU 43 - HD3 LYS+ 44 6.23 +/- 0.83 16.715% * 64.3021% (0.89 3.81 26.37) = 28.038% kept HN MET 126 - QG2 THR 38 25.25 +/- 8.78 0.915% * 0.2556% (0.67 0.02 0.02) = 0.006% HN LYS+ 111 - QG2 THR 38 18.45 +/- 4.39 0.998% * 0.1032% (0.27 0.02 0.02) = 0.003% HN SER 27 - QG2 THR 38 15.56 +/- 0.80 0.834% * 0.1032% (0.27 0.02 0.02) = 0.002% HN MET 126 - HD3 LYS+ 44 31.90 +/- 8.40 0.242% * 0.2797% (0.74 0.02 0.02) = 0.002% HN SER 27 - HD3 LYS+ 44 19.40 +/- 1.73 0.451% * 0.1129% (0.30 0.02 0.02) = 0.001% HN LYS+ 111 - HD3 LYS+ 44 21.36 +/- 3.72 0.434% * 0.1129% (0.30 0.02 0.02) = 0.001% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 3837 (7.87, 1.42, 21.50 ppm): 8 chemical-shift based assignments, quality = 0.717, support = 3.95, residual support = 39.3: * HN THR 38 - QG2 THR 38 3.63 +/- 0.24 46.051% * 51.6049% (0.85 3.69 25.73) = 61.711% kept HN LYS+ 44 - HD3 LYS+ 44 4.03 +/- 0.51 34.814% * 38.8527% (0.51 4.66 66.66) = 35.124% kept HN LYS+ 44 - QG2 THR 38 5.41 +/- 0.34 14.737% * 8.1916% (0.46 1.08 0.02) = 3.135% kept HD22 ASN 89 - QG2 THR 38 13.67 +/- 2.71 1.439% * 0.2888% (0.88 0.02 0.02) = 0.011% HN LEU 90 - QG2 THR 38 12.84 +/- 2.81 1.589% * 0.2102% (0.64 0.02 0.02) = 0.009% HN THR 38 - HD3 LYS+ 44 13.02 +/- 1.12 1.011% * 0.3057% (0.93 0.02 0.02) = 0.008% HD22 ASN 89 - HD3 LYS+ 44 24.33 +/- 2.70 0.176% * 0.3160% (0.96 0.02 0.02) = 0.001% HN LEU 90 - HD3 LYS+ 44 23.52 +/- 2.52 0.184% * 0.2300% (0.70 0.02 0.02) = 0.001% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 3838 (7.73, 1.42, 21.50 ppm): 10 chemical-shift based assignments, quality = 0.846, support = 3.38, residual support = 13.7: * HN ALA 42 - QG2 THR 38 4.14 +/- 0.29 51.571% * 68.3608% (0.88 3.71 15.59) = 84.970% kept HN ALA 42 - HD3 LYS+ 44 6.35 +/- 1.13 18.358% * 20.1786% (0.96 1.00 0.02) = 8.928% kept HN ALA 37 - QG2 THR 38 5.47 +/- 0.38 23.581% * 10.7081% (0.22 2.32 7.81) = 6.086% kept HN SER 124 - QG2 THR 38 23.10 +/- 8.11 2.246% * 0.0823% (0.20 0.02 0.02) = 0.004% HN VAL 13 - QG2 THR 38 15.79 +/- 1.98 1.091% * 0.1261% (0.30 0.02 0.02) = 0.003% HN VAL 125 - QG2 THR 38 23.59 +/- 8.37 1.235% * 0.1028% (0.24 0.02 0.02) = 0.003% HN ALA 37 - HD3 LYS+ 44 15.16 +/- 1.11 1.116% * 0.1009% (0.24 0.02 0.02) = 0.003% HN VAL 13 - HD3 LYS+ 44 25.00 +/- 1.91 0.249% * 0.1380% (0.33 0.02 0.02) = 0.001% HN VAL 125 - HD3 LYS+ 44 29.64 +/- 7.65 0.301% * 0.1125% (0.27 0.02 0.02) = 0.001% HN SER 124 - HD3 LYS+ 44 29.22 +/- 6.92 0.251% * 0.0900% (0.21 0.02 0.02) = 0.001% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 3839 (8.36, 1.32, 21.76 ppm): 5 chemical-shift based assignments, quality = 0.254, support = 1.93, residual support = 2.3: * HN GLU- 50 - QG2 THR 46 4.92 +/- 1.19 80.513% * 87.3320% (0.25 1.94 2.32) = 99.124% kept HN LYS+ 108 - QG2 THR 46 16.59 +/- 3.44 5.542% * 3.5734% (0.99 0.02 0.02) = 0.279% kept HN GLY 71 - QG2 THR 46 14.05 +/- 0.86 5.459% * 3.3281% (0.92 0.02 0.02) = 0.256% kept HN GLU- 109 - QG2 THR 46 16.66 +/- 3.60 5.294% * 2.7552% (0.76 0.02 0.02) = 0.206% kept HN ALA 103 - QG2 THR 46 16.86 +/- 1.23 3.192% * 3.0114% (0.83 0.02 0.02) = 0.136% kept Distance limit 4.16 A violated in 6 structures by 0.87 A, kept. Peak 3840 (8.24, 1.32, 21.76 ppm): 11 chemical-shift based assignments, quality = 0.695, support = 2.86, residual support = 12.0: * HN SER 49 - QG2 THR 46 4.70 +/- 0.44 36.218% * 70.2273% (0.89 2.32 2.65) = 72.175% kept HN GLU- 45 - QG2 THR 46 4.59 +/- 0.75 37.600% * 25.6973% (0.17 4.34 36.89) = 27.418% kept HN LEU 67 - QG2 THR 46 8.24 +/- 1.16 7.411% * 0.6756% (1.00 0.02 0.02) = 0.142% kept HN GLY 58 - QG2 THR 46 10.67 +/- 1.94 5.005% * 0.6622% (0.98 0.02 0.02) = 0.094% HN LYS+ 81 - QG2 THR 46 9.85 +/- 0.90 3.823% * 0.6756% (1.00 0.02 0.02) = 0.073% HN GLU- 12 - QG2 THR 46 12.81 +/- 1.88 2.018% * 0.6622% (0.98 0.02 0.02) = 0.038% HN VAL 94 - QG2 THR 46 11.04 +/- 1.46 3.030% * 0.2536% (0.37 0.02 0.02) = 0.022% HN ASP- 115 - QG2 THR 46 17.20 +/- 5.95 1.828% * 0.3555% (0.53 0.02 0.02) = 0.018% HN THR 106 - QG2 THR 46 17.97 +/- 2.93 0.708% * 0.4098% (0.61 0.02 0.02) = 0.008% HN ALA 11 - QG2 THR 46 13.67 +/- 2.16 1.664% * 0.1504% (0.22 0.02 0.02) = 0.007% HN VAL 105 - QG2 THR 46 17.44 +/- 1.67 0.695% * 0.2305% (0.34 0.02 0.02) = 0.005% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 3841 (8.23, 1.11, 21.74 ppm): 33 chemical-shift based assignments, quality = 0.151, support = 3.05, residual support = 8.57: * HN LYS+ 81 - QG2 THR 79 3.29 +/- 0.33 43.406% * 31.1337% (0.12 3.41 7.20) = 77.186% kept HN SER 49 - QG2 THR 61 7.79 +/- 1.48 6.463% * 30.9258% (0.38 1.06 0.10) = 11.416% kept HN VAL 94 - QG2 THR 95 6.50 +/- 0.37 6.274% * 27.9224% (0.12 2.98 30.04) = 10.005% kept HN GLU- 45 - QG2 THR 61 8.29 +/- 1.57 3.813% * 3.5027% (0.16 0.29 0.02) = 0.763% kept HN GLY 58 - QG2 THR 61 8.02 +/- 1.58 4.602% * 0.5510% (0.36 0.02 0.02) = 0.145% kept HN VAL 105 - QG2 THR 61 16.11 +/- 4.24 6.303% * 0.3768% (0.25 0.02 0.02) = 0.136% kept HN LYS+ 81 - QG2 THR 95 6.11 +/- 0.95 8.462% * 0.2363% (0.16 0.02 0.02) = 0.114% kept HN LEU 67 - QG2 THR 95 8.87 +/- 1.52 3.068% * 0.2363% (0.16 0.02 0.02) = 0.041% HN LEU 67 - QG2 THR 61 10.91 +/- 0.94 1.363% * 0.5053% (0.33 0.02 0.02) = 0.039% HN VAL 94 - QG2 THR 79 12.31 +/- 2.97 1.914% * 0.1446% (0.10 0.02 0.02) = 0.016% HN SER 49 - QG2 THR 95 12.10 +/- 1.19 0.991% * 0.2718% (0.18 0.02 0.02) = 0.015% HN LEU 67 - QG2 THR 79 10.88 +/- 0.93 1.346% * 0.1826% (0.12 0.02 0.02) = 0.014% HN THR 106 - QG2 THR 61 17.52 +/- 4.32 1.165% * 0.1798% (0.12 0.02 0.02) = 0.012% HN GLU- 45 - QG2 THR 95 10.40 +/- 1.45 1.713% * 0.1120% (0.07 0.02 0.02) = 0.011% HN GLU- 12 - QG2 THR 95 13.72 +/- 1.79 0.828% * 0.2082% (0.14 0.02 0.02) = 0.010% HN ASP- 115 - QG2 THR 61 17.34 +/- 6.48 1.120% * 0.1453% (0.10 0.02 0.02) = 0.009% HN GLU- 45 - QG2 THR 79 9.80 +/- 0.49 1.768% * 0.0865% (0.06 0.02 0.02) = 0.009% HN SER 49 - QG2 THR 79 13.78 +/- 0.99 0.651% * 0.2100% (0.14 0.02 0.02) = 0.008% HN GLY 58 - QG2 THR 95 15.39 +/- 1.46 0.500% * 0.2577% (0.17 0.02 0.02) = 0.007% HN LYS+ 81 - QG2 THR 61 19.20 +/- 1.31 0.246% * 0.5053% (0.33 0.02 0.02) = 0.007% HN ALA 11 - QG2 THR 95 13.63 +/- 2.12 0.864% * 0.1326% (0.09 0.02 0.02) = 0.007% HN GLU- 12 - QG2 THR 61 20.46 +/- 2.53 0.220% * 0.4452% (0.29 0.02 0.02) = 0.006% HN VAL 94 - QG2 THR 61 20.92 +/- 1.73 0.190% * 0.4001% (0.26 0.02 0.02) = 0.004% HN ALA 11 - QG2 THR 61 21.28 +/- 3.18 0.227% * 0.2835% (0.19 0.02 0.02) = 0.004% HN VAL 105 - QG2 THR 95 17.94 +/- 2.58 0.331% * 0.1762% (0.12 0.02 0.02) = 0.003% HN GLY 58 - QG2 THR 79 19.17 +/- 1.54 0.256% * 0.1991% (0.13 0.02 0.02) = 0.003% HN THR 106 - QG2 THR 95 17.94 +/- 4.08 0.484% * 0.0841% (0.06 0.02 0.02) = 0.002% HN GLU- 12 - QG2 THR 79 19.27 +/- 1.50 0.249% * 0.1609% (0.11 0.02 0.02) = 0.002% HN ASP- 115 - QG2 THR 95 19.76 +/- 6.15 0.464% * 0.0679% (0.04 0.02 0.02) = 0.002% HN ALA 11 - QG2 THR 79 19.45 +/- 2.04 0.256% * 0.1025% (0.07 0.02 0.02) = 0.001% HN VAL 105 - QG2 THR 79 23.44 +/- 1.90 0.128% * 0.1362% (0.09 0.02 0.02) = 0.001% HN ASP- 115 - QG2 THR 79 23.49 +/- 6.55 0.195% * 0.0525% (0.03 0.02 0.02) = 0.001% HN THR 106 - QG2 THR 79 23.78 +/- 3.30 0.143% * 0.0650% (0.04 0.02 0.02) = 0.001% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 3842 (7.83, 1.11, 21.74 ppm): 9 chemical-shift based assignments, quality = 0.382, support = 2.82, residual support = 6.78: * HN LYS+ 63 - QG2 THR 61 4.08 +/- 0.49 75.730% * 96.9452% (0.38 2.82 6.80) = 99.773% kept HN ALA 93 - QG2 THR 95 8.89 +/- 0.37 7.873% * 1.6142% (0.04 0.45 0.02) = 0.173% kept HN LYS+ 55 - QG2 THR 61 11.02 +/- 2.24 6.940% * 0.3622% (0.20 0.02 0.02) = 0.034% HN LYS+ 63 - QG2 THR 95 15.35 +/- 1.83 1.653% * 0.3212% (0.18 0.02 0.02) = 0.007% HN LYS+ 63 - QG2 THR 79 16.05 +/- 1.20 1.334% * 0.2482% (0.14 0.02 0.02) = 0.005% HN LYS+ 55 - QG2 THR 95 15.77 +/- 1.53 1.397% * 0.1694% (0.09 0.02 0.02) = 0.003% HN ALA 93 - QG2 THR 79 13.57 +/- 2.99 3.937% * 0.0554% (0.03 0.02 0.02) = 0.003% HN LYS+ 55 - QG2 THR 79 20.53 +/- 1.60 0.642% * 0.1309% (0.07 0.02 0.02) = 0.001% HN ALA 93 - QG2 THR 61 22.74 +/- 2.10 0.493% * 0.1533% (0.09 0.02 0.02) = 0.001% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 3843 (8.33, 0.59, 22.44 ppm): 7 chemical-shift based assignments, quality = 0.15, support = 4.18, residual support = 33.7: * HN VAL 99 - QD1 LEU 23 4.28 +/- 0.53 66.939% * 64.3258% (0.15 4.44 37.09) = 90.739% kept HN GLU- 50 - QD1 LEU 23 7.74 +/- 0.69 12.726% * 33.9128% (0.20 1.70 0.17) = 9.095% kept HN ALA 103 - QD1 LEU 23 9.97 +/- 1.11 6.686% * 0.6311% (0.06 0.11 0.02) = 0.089% HN GLY 114 - QD1 LEU 23 13.15 +/- 4.11 4.079% * 0.4682% (0.23 0.02 0.02) = 0.040% HN GLU- 109 - QD1 LEU 23 11.36 +/- 2.75 6.140% * 0.1474% (0.07 0.02 0.02) = 0.019% HN ASN 76 - QD1 LEU 23 15.14 +/- 0.84 1.661% * 0.4410% (0.22 0.02 0.02) = 0.015% HN ALA 91 - QD1 LEU 23 15.76 +/- 2.04 1.769% * 0.0737% (0.04 0.02 0.02) = 0.003% Distance limit 4.40 A violated in 0 structures by 0.14 A, kept. Peak 3844 (-0.04, -0.04, 22.27 ppm): 1 diagonal assignment: * QD1 LEU 74 - QD1 LEU 74 (0.90) kept Peak 3845 (-0.11, 1.42, 21.48 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 1.77, residual support = 7.22: * T QD1 LEU 43 - QG2 THR 38 2.04 +/- 0.36 97.439% * 43.8676% (0.83 10.00 1.72 6.57) = 96.746% kept T QD1 LEU 43 - HD3 LYS+ 44 7.63 +/- 0.47 2.561% * 56.1324% (0.92 10.00 3.25 26.37) = 3.254% kept Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 3846 (2.23, 1.32, 21.79 ppm): 14 chemical-shift based assignments, quality = 0.785, support = 2.67, residual support = 25.7: HB3 GLU- 45 - QG2 THR 46 4.93 +/- 0.86 28.467% * 72.8652% (0.75 3.50 36.89) = 67.533% kept * HB2 GLU- 50 - QG2 THR 46 4.13 +/- 2.02 44.368% * 22.2136% (0.86 0.94 2.32) = 32.088% kept HG3 GLU- 18 - QG2 THR 46 7.69 +/- 1.27 5.849% * 0.5029% (0.91 0.02 0.02) = 0.096% HG3 MET 97 - QG2 THR 46 7.61 +/- 1.26 6.255% * 0.4163% (0.75 0.02 0.02) = 0.085% HA1 GLY 58 - QG2 THR 46 10.75 +/- 1.92 3.941% * 0.4163% (0.75 0.02 0.02) = 0.053% HG3 GLN 16 - QG2 THR 46 9.04 +/- 2.13 3.747% * 0.3742% (0.68 0.02 0.02) = 0.046% HB2 PRO 52 - QG2 THR 46 10.53 +/- 1.06 1.755% * 0.5447% (0.99 0.02 0.02) = 0.031% HG2 PRO 112 - QG2 THR 46 14.68 +/- 4.71 1.036% * 0.5445% (0.99 0.02 0.02) = 0.018% HB3 ASN 15 - QG2 THR 46 10.85 +/- 1.88 1.889% * 0.2652% (0.48 0.02 0.02) = 0.016% HG3 GLN 102 - QG2 THR 46 15.17 +/- 1.72 0.673% * 0.5339% (0.97 0.02 0.02) = 0.012% HG3 GLU- 10 - QG2 THR 46 15.07 +/- 2.25 0.770% * 0.3524% (0.64 0.02 0.02) = 0.009% HG3 GLU- 109 - QG2 THR 46 17.65 +/- 3.46 0.469% * 0.5447% (0.99 0.02 0.02) = 0.008% HG3 MET 126 - QG2 THR 46 25.70 +/- 7.99 0.283% * 0.3524% (0.64 0.02 0.02) = 0.003% HG3 GLU- 107 - QG2 THR 46 17.55 +/- 3.21 0.499% * 0.0737% (0.13 0.02 0.02) = 0.001% Distance limit 3.53 A violated in 0 structures by 0.11 A, kept. Peak 3847 (1.67, 1.08, 21.47 ppm): 20 chemical-shift based assignments, quality = 0.898, support = 1.58, residual support = 7.36: HB3 MET 97 - QG2 THR 95 2.96 +/- 0.64 45.757% * 58.7567% (0.99 1.72 1.64) = 77.955% kept HG13 ILE 19 - QG2 THR 95 4.47 +/- 1.40 24.360% * 19.4323% (0.41 1.38 44.17) = 13.726% kept HG3 ARG+ 84 - QG2 THR 95 4.64 +/- 0.95 16.237% * 17.4101% (0.86 0.59 0.16) = 8.197% kept HB3 LYS+ 81 - QG2 THR 95 7.54 +/- 0.89 2.822% * 0.6129% (0.89 0.02 0.02) = 0.050% HB3 LYS+ 66 - QG2 THR 95 11.40 +/- 1.67 0.910% * 0.6699% (0.97 0.02 0.02) = 0.018% HG2 ARG+ 22 - QG2 THR 95 9.16 +/- 1.62 1.891% * 0.2331% (0.34 0.02 0.02) = 0.013% HB ILE 100 - QG2 THR 95 12.55 +/- 1.02 0.572% * 0.6774% (0.98 0.02 0.02) = 0.011% HB3 MET 126 - QG2 THR 95 26.30 +/- 9.65 0.284% * 0.6699% (0.97 0.02 0.02) = 0.006% HD3 LYS+ 55 - QG2 THR 95 14.54 +/- 2.24 0.456% * 0.3596% (0.52 0.02 0.02) = 0.005% HB3 LYS+ 66 - QG2 THR 61 10.08 +/- 0.81 1.125% * 0.1332% (0.19 0.02 0.02) = 0.004% HB ILE 100 - QG2 THR 61 11.01 +/- 1.95 1.053% * 0.1347% (0.20 0.02 0.02) = 0.004% HD3 LYS+ 55 - QG2 THR 61 11.23 +/- 2.28 1.332% * 0.0715% (0.10 0.02 0.02) = 0.003% HG2 PRO 52 - QG2 THR 95 13.89 +/- 0.84 0.455% * 0.1900% (0.28 0.02 0.02) = 0.003% HB3 MET 126 - QG2 THR 61 26.30 +/- 7.23 0.511% * 0.1332% (0.19 0.02 0.02) = 0.002% HB3 MET 97 - QG2 THR 61 15.56 +/- 1.26 0.341% * 0.1356% (0.20 0.02 0.02) = 0.001% HG2 PRO 52 - QG2 THR 61 12.28 +/- 1.66 0.863% * 0.0378% (0.05 0.02 0.02) = 0.001% HG13 ILE 19 - QG2 THR 61 14.60 +/- 1.62 0.453% * 0.0559% (0.08 0.02 0.02) = 0.001% HG3 ARG+ 84 - QG2 THR 61 20.24 +/- 1.36 0.154% * 0.1179% (0.17 0.02 0.02) = 0.001% HB3 LYS+ 81 - QG2 THR 61 20.94 +/- 1.37 0.133% * 0.1219% (0.18 0.02 0.02) = 0.000% HG2 ARG+ 22 - QG2 THR 61 16.01 +/- 1.13 0.291% * 0.0464% (0.07 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 3848 (1.83, 0.82, 21.38 ppm): 12 chemical-shift based assignments, quality = 0.168, support = 4.32, residual support = 75.5: * O T HB VAL 94 - QG1 VAL 94 2.12 +/- 0.02 88.679% * 95.7374% (0.17 10.0 10.00 4.32 75.58) = 99.960% kept HG3 LYS+ 108 - QG1 VAL 94 16.18 +/- 6.80 6.212% * 0.2954% (0.52 1.0 1.00 0.02 0.02) = 0.022% T HB3 LYS+ 72 - QG1 VAL 94 14.67 +/- 1.70 0.323% * 1.9279% (0.34 1.0 10.00 0.02 0.02) = 0.007% HB2 GLU- 109 - QG1 VAL 94 17.45 +/- 5.81 1.220% * 0.1768% (0.31 1.0 1.00 0.02 0.02) = 0.003% HD3 LYS+ 117 - QG1 VAL 94 18.89 +/- 7.27 0.619% * 0.3123% (0.55 1.0 1.00 0.02 0.02) = 0.002% HB2 PRO 104 - QG1 VAL 94 18.85 +/- 4.87 0.861% * 0.1768% (0.31 1.0 1.00 0.02 0.02) = 0.002% HB2 LYS+ 66 - QG1 VAL 94 14.68 +/- 1.28 0.295% * 0.3592% (0.63 1.0 1.00 0.02 0.02) = 0.001% HB2 PRO 59 - QG1 VAL 94 17.44 +/- 1.99 0.185% * 0.4300% (0.76 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 72 - QG1 VAL 94 16.63 +/- 2.28 0.284% * 0.2262% (0.40 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 112 - QG1 VAL 94 16.00 +/- 5.64 0.955% * 0.0636% (0.11 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 60 - QG1 VAL 94 19.34 +/- 0.95 0.120% * 0.2093% (0.37 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 59 - QG1 VAL 94 15.54 +/- 1.39 0.247% * 0.0851% (0.15 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 3849 (1.99, 0.82, 21.38 ppm): 13 chemical-shift based assignments, quality = 0.403, support = 4.77, residual support = 22.7: HB2 GLU- 18 - QG1 VAL 94 3.98 +/- 0.85 32.372% * 67.1313% (0.34 1.00 5.95 29.50) = 76.257% kept HB2 PRO 86 - QG1 VAL 94 5.71 +/- 2.84 27.163% * 22.0065% (0.61 1.00 1.09 0.89) = 20.976% kept T HB2 LYS+ 108 - QG1 VAL 94 15.79 +/- 6.72 13.431% * 4.7580% (0.72 10.00 0.02 0.02) = 2.242% kept HB2 HIS+ 14 - QG1 VAL 94 10.69 +/- 1.97 3.895% * 1.6619% (0.43 1.00 0.12 0.02) = 0.227% kept T HB3 MET 118 - QG1 VAL 94 19.80 +/- 7.42 1.531% * 2.8476% (0.43 10.00 0.02 0.02) = 0.153% kept HG3 PRO 112 - QG1 VAL 94 16.40 +/- 5.61 5.489% * 0.2448% (0.37 1.00 0.02 0.02) = 0.047% HG2 PRO 112 - QG1 VAL 94 16.00 +/- 5.64 3.530% * 0.2579% (0.39 1.00 0.02 0.02) = 0.032% HB VAL 73 - QG1 VAL 94 15.65 +/- 1.91 2.266% * 0.2068% (0.31 1.00 0.02 0.02) = 0.016% HG2 PRO 116 - QG1 VAL 94 18.02 +/- 7.15 3.262% * 0.1254% (0.19 1.00 0.02 0.02) = 0.014% HB3 GLU- 107 - QG1 VAL 94 16.30 +/- 6.04 3.599% * 0.1120% (0.17 1.00 0.02 0.02) = 0.014% HB3 GLU- 75 - QG1 VAL 94 14.33 +/- 2.09 2.193% * 0.0980% (0.15 1.00 0.02 0.02) = 0.008% HB3 GLU- 56 - QG1 VAL 94 16.70 +/- 2.41 0.685% * 0.3051% (0.46 1.00 0.02 0.02) = 0.007% HG3 PRO 104 - QG1 VAL 94 18.85 +/- 4.27 0.584% * 0.2448% (0.37 1.00 0.02 0.02) = 0.005% Distance limit 3.02 A violated in 2 structures by 0.59 A, kept. Peak 3850 (4.01, 0.82, 21.38 ppm): 4 chemical-shift based assignments, quality = 0.672, support = 3.12, residual support = 29.5: * HB THR 95 - QG1 VAL 94 3.96 +/- 0.52 67.612% * 90.5400% (0.68 1.00 3.17 30.04) = 98.285% kept HA1 GLY 92 - QG1 VAL 94 6.25 +/- 0.91 24.602% * 3.2992% (0.23 1.00 0.34 0.02) = 1.303% kept T HA VAL 13 - QG1 VAL 94 11.59 +/- 1.75 4.229% * 5.5290% (0.66 10.00 0.02 0.02) = 0.375% kept HA THR 38 - QG1 VAL 94 11.01 +/- 1.28 3.557% * 0.6318% (0.75 1.00 0.02 0.02) = 0.036% Distance limit 3.57 A violated in 0 structures by 0.38 A, kept. Peak 3851 (3.89, 0.92, 21.03 ppm): 20 chemical-shift based assignments, quality = 0.218, support = 2.7, residual support = 16.4: T HB2 SER 85 - QG2 VAL 87 5.94 +/- 1.61 19.363% * 42.9243% (0.09 10.00 1.73 1.72) = 44.969% kept * HD2 PRO 86 - QG2 VAL 87 5.31 +/- 0.83 16.288% * 43.1768% (0.43 1.00 3.63 32.91) = 38.051% kept HB3 SER 88 - QG2 VAL 87 3.67 +/- 0.78 40.428% * 7.4040% (0.08 1.00 3.36 19.20) = 16.195% kept T HB2 SER 85 - HG3 LYS+ 110 22.43 +/- 8.18 8.451% * 0.9072% (0.16 10.00 0.02 0.02) = 0.415% kept T HB3 SER 27 - QG2 VAL 87 12.87 +/- 3.74 2.288% * 1.0337% (0.19 10.00 0.02 0.02) = 0.128% kept T HB3 SER 27 - HG3 LYS+ 110 17.33 +/- 4.49 0.857% * 1.8845% (0.34 10.00 0.02 0.02) = 0.087% HD2 PRO 86 - HG3 LYS+ 110 24.15 +/- 8.21 1.895% * 0.4336% (0.79 1.00 0.02 0.02) = 0.044% HD2 PRO 116 - HG3 LYS+ 110 12.73 +/- 2.89 1.560% * 0.4111% (0.75 1.00 0.02 0.02) = 0.035% HD3 PRO 35 - QG2 VAL 87 13.05 +/- 2.67 1.775% * 0.2100% (0.38 1.00 0.02 0.02) = 0.020% HD2 PRO 116 - QG2 VAL 87 20.35 +/- 8.20 1.462% * 0.2255% (0.41 1.00 0.02 0.02) = 0.018% HA2 GLY 114 - HG3 LYS+ 110 11.51 +/- 2.61 2.179% * 0.1021% (0.18 1.00 0.02 0.02) = 0.012% HD3 PRO 35 - HG3 LYS+ 110 24.56 +/- 7.12 0.485% * 0.3829% (0.69 1.00 0.02 0.02) = 0.010% HA GLU- 45 - HG3 LYS+ 110 20.97 +/- 4.82 0.343% * 0.2055% (0.37 1.00 0.02 0.02) = 0.004% HA2 GLY 114 - QG2 VAL 87 20.68 +/- 7.92 1.104% * 0.0560% (0.10 1.00 0.02 0.02) = 0.003% HA GLU- 45 - QG2 VAL 87 18.88 +/- 1.97 0.394% * 0.1127% (0.20 1.00 0.02 0.02) = 0.002% HB3 SER 88 - HG3 LYS+ 110 26.08 +/- 8.38 0.402% * 0.0803% (0.15 1.00 0.02 0.02) = 0.002% HB2 SER 77 - QG2 VAL 87 21.04 +/- 1.39 0.231% * 0.1034% (0.19 1.00 0.02 0.02) = 0.001% HB2 SER 77 - HG3 LYS+ 110 30.28 +/- 6.82 0.120% * 0.1885% (0.34 1.00 0.02 0.02) = 0.001% HB3 SER 77 - QG2 VAL 87 20.54 +/- 1.33 0.245% * 0.0560% (0.10 1.00 0.02 0.02) = 0.001% HB3 SER 77 - HG3 LYS+ 110 30.53 +/- 7.23 0.129% * 0.1021% (0.18 1.00 0.02 0.02) = 0.001% Distance limit 3.91 A violated in 0 structures by 0.03 A, kept. Peak 3852 (1.86, 0.68, 21.81 ppm): 22 chemical-shift based assignments, quality = 0.705, support = 3.97, residual support = 75.6: * O HB VAL 94 - QG2 VAL 94 2.12 +/- 0.01 70.795% * 99.2651% (0.71 10.0 3.97 75.58) = 99.980% kept HB3 ARG+ 84 - QG2 VAL 94 6.75 +/- 2.36 15.650% * 0.0603% (0.43 1.0 0.02 1.23) = 0.013% HB2 PRO 104 - QG2 VAL 94 19.24 +/- 5.38 2.557% * 0.0941% (0.67 1.0 0.02 0.02) = 0.003% HD3 PRO 52 - QG2 VAL 94 11.59 +/- 1.89 0.579% * 0.0563% (0.40 1.0 0.02 0.02) = 0.000% HB VAL 94 - QG2 THR 96 7.31 +/- 0.71 1.964% * 0.0152% (0.11 1.0 0.02 0.22) = 0.000% HB3 LYS+ 72 - QG2 THR 96 9.79 +/- 2.18 1.923% * 0.0141% (0.10 1.0 0.02 0.02) = 0.000% HB3 ARG+ 84 - QG2 THR 96 8.01 +/- 2.25 2.535% * 0.0092% (0.07 1.0 0.02 0.02) = 0.000% HB3 LYS+ 72 - QG2 VAL 94 15.36 +/- 1.55 0.206% * 0.0918% (0.65 1.0 0.02 0.02) = 0.000% HD2 PRO 59 - QG2 VAL 94 16.68 +/- 1.85 0.179% * 0.0986% (0.70 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - QG2 VAL 94 16.44 +/- 5.93 0.655% * 0.0187% (0.13 1.0 0.02 0.02) = 0.000% HB2 LYS+ 66 - QG2 VAL 94 15.81 +/- 1.76 0.197% * 0.0563% (0.40 1.0 0.02 0.02) = 0.000% HG3 LYS+ 120 - QG2 VAL 94 21.45 +/- 8.44 0.257% * 0.0339% (0.24 1.0 0.02 0.02) = 0.000% HB3 LYS+ 60 - QG2 VAL 94 20.53 +/- 1.51 0.084% * 0.0892% (0.63 1.0 0.02 0.02) = 0.000% HB2 PRO 104 - QG2 THR 96 16.61 +/- 3.80 0.299% * 0.0144% (0.10 1.0 0.02 0.02) = 0.000% HB2 PRO 59 - QG2 VAL 94 18.49 +/- 2.54 0.141% * 0.0248% (0.18 1.0 0.02 0.02) = 0.000% HB2 LYS+ 66 - QG2 THR 96 12.37 +/- 1.18 0.386% * 0.0086% (0.06 1.0 0.02 0.02) = 0.000% HD3 PRO 52 - QG2 THR 96 12.90 +/- 1.59 0.376% * 0.0086% (0.06 1.0 0.02 0.02) = 0.000% HD2 PRO 59 - QG2 THR 96 15.59 +/- 1.49 0.205% * 0.0151% (0.11 1.0 0.02 0.02) = 0.000% HG3 LYS+ 120 - QG2 THR 96 22.46 +/- 8.51 0.470% * 0.0052% (0.04 1.0 0.02 0.02) = 0.000% HB3 LYS+ 60 - QG2 THR 96 19.51 +/- 1.41 0.098% * 0.0137% (0.10 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - QG2 THR 96 16.01 +/- 4.21 0.261% * 0.0029% (0.02 1.0 0.02 0.02) = 0.000% HB2 PRO 59 - QG2 THR 96 16.82 +/- 2.29 0.182% * 0.0038% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 3853 (1.37, 0.70, 21.81 ppm): 21 chemical-shift based assignments, quality = 0.419, support = 1.96, residual support = 4.9: T HB3 LYS+ 20 - QG2 VAL 94 5.29 +/- 2.00 19.738% * 43.0075% (0.51 10.00 2.12 6.26) = 52.516% kept * T HB3 LYS+ 20 - QG2 THR 96 3.76 +/- 0.77 28.653% * 19.9880% (0.27 10.00 1.77 3.14) = 35.431% kept T HB3 LEU 17 - QG2 VAL 94 7.49 +/- 1.49 5.213% * 35.2726% (0.48 10.00 1.73 4.00) = 11.375% kept QG2 THR 39 - QG1 VAL 40 5.64 +/- 0.62 8.084% * 1.2153% (0.08 1.00 3.59 7.40) = 0.608% kept QB ALA 11 - QG2 VAL 94 7.36 +/- 2.44 7.313% * 0.0429% (0.51 1.00 0.02 0.02) = 0.019% T HB3 LEU 17 - QG2 THR 96 10.77 +/- 1.10 1.158% * 0.2141% (0.25 10.00 0.02 0.02) = 0.015% HG3 LYS+ 81 - QG2 VAL 94 11.47 +/- 3.03 5.602% * 0.0373% (0.44 1.00 0.02 0.02) = 0.013% QB ALA 11 - QG2 THR 96 11.12 +/- 3.30 4.547% * 0.0226% (0.27 1.00 0.02 0.02) = 0.006% HG2 LYS+ 78 - QG1 VAL 40 7.07 +/- 1.04 4.534% * 0.0087% (0.10 1.00 0.02 2.23) = 0.002% HG3 LYS+ 81 - QG2 THR 96 11.42 +/- 2.66 1.704% * 0.0196% (0.23 1.00 0.02 0.02) = 0.002% HG2 LYS+ 78 - QG2 THR 96 11.68 +/- 2.41 1.733% * 0.0189% (0.22 1.00 0.02 0.02) = 0.002% QG2 THR 39 - QG2 VAL 94 11.52 +/- 1.37 1.039% * 0.0278% (0.33 1.00 0.02 0.02) = 0.002% HG13 ILE 68 - QG2 THR 96 8.52 +/- 1.03 2.762% * 0.0101% (0.12 1.00 0.02 0.02) = 0.002% HG2 LYS+ 78 - QG2 VAL 94 14.83 +/- 1.87 0.499% * 0.0359% (0.43 1.00 0.02 0.02) = 0.001% QG2 THR 39 - QG2 THR 96 11.81 +/- 1.41 1.000% * 0.0146% (0.17 1.00 0.02 0.02) = 0.001% HG3 LYS+ 81 - QG1 VAL 40 10.17 +/- 1.13 1.533% * 0.0091% (0.11 1.00 0.02 0.02) = 0.001% HG13 ILE 68 - QG2 VAL 94 13.50 +/- 1.60 0.558% * 0.0193% (0.23 1.00 0.02 0.02) = 0.001% HB3 LYS+ 20 - QG1 VAL 40 11.43 +/- 1.25 1.019% * 0.0105% (0.12 1.00 0.02 0.02) = 0.001% HG13 ILE 68 - QG1 VAL 40 8.52 +/- 0.85 2.232% * 0.0047% (0.06 1.00 0.02 0.02) = 0.001% HB3 LEU 17 - QG1 VAL 40 12.49 +/- 1.42 0.751% * 0.0099% (0.12 1.00 0.02 0.02) = 0.000% QB ALA 11 - QG1 VAL 40 16.18 +/- 2.07 0.325% * 0.0104% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.17 A, kept. Peak 3854 (1.98, 0.68, 21.81 ppm): 28 chemical-shift based assignments, quality = 0.39, support = 2.89, residual support = 17.2: HB2 GLU- 18 - QG2 VAL 94 4.99 +/- 1.86 19.717% * 51.4988% (0.18 1.00 4.41 29.50) = 56.967% kept HB2 PRO 86 - QG2 VAL 94 5.63 +/- 2.64 18.235% * 40.9271% (0.68 1.00 0.90 0.89) = 41.871% kept HB2 LYS+ 108 - QG2 VAL 94 16.27 +/- 6.74 8.874% * 0.9356% (0.71 1.00 0.02 0.02) = 0.466% kept HG3 PRO 104 - QG2 VAL 94 19.18 +/- 4.79 2.898% * 0.6809% (0.51 1.00 0.02 0.02) = 0.111% kept HB2 HIS+ 14 - QG2 VAL 94 11.36 +/- 2.54 4.247% * 0.3198% (0.24 1.00 0.02 0.02) = 0.076% T HB3 GLU- 75 - QG2 VAL 94 15.22 +/- 2.08 0.900% * 1.5043% (0.11 10.00 0.02 0.02) = 0.076% HG2 PRO 112 - QG2 VAL 94 16.44 +/- 5.93 2.503% * 0.4641% (0.35 1.00 0.02 0.02) = 0.065% HB3 GLU- 109 - QG2 VAL 94 17.71 +/- 6.42 4.369% * 0.2338% (0.18 1.00 0.02 0.02) = 0.057% HG3 PRO 112 - QG2 VAL 94 16.77 +/- 5.92 3.795% * 0.2607% (0.20 1.00 0.02 0.02) = 0.056% HB2 PRO 86 - QG2 THR 96 9.12 +/- 1.64 4.152% * 0.1385% (0.10 1.00 0.02 0.02) = 0.032% HB VAL 13 - QG2 VAL 94 12.15 +/- 2.72 3.390% * 0.1642% (0.12 1.00 0.02 0.02) = 0.031% T HB3 GLU- 75 - QG2 THR 96 11.44 +/- 1.98 2.127% * 0.2302% (0.02 10.00 0.02 0.02) = 0.027% HB3 MET 118 - QG2 VAL 94 20.02 +/- 7.87 1.433% * 0.3198% (0.24 1.00 0.02 0.02) = 0.026% HB VAL 73 - QG2 VAL 94 16.57 +/- 1.88 0.737% * 0.6066% (0.46 1.00 0.02 0.02) = 0.025% HB VAL 73 - QG2 THR 96 11.60 +/- 1.98 4.519% * 0.0928% (0.07 1.00 0.02 0.02) = 0.024% HB3 GLU- 56 - QG2 VAL 94 17.61 +/- 2.98 0.483% * 0.7832% (0.59 1.00 0.02 0.02) = 0.021% HG3 PRO 116 - QG2 VAL 94 18.53 +/- 7.24 2.337% * 0.1447% (0.11 1.00 0.02 0.02) = 0.019% HB2 LYS+ 108 - QG2 THR 96 15.22 +/- 5.13 1.919% * 0.1432% (0.11 1.00 0.02 0.02) = 0.015% HB3 MET 118 - QG2 THR 96 21.33 +/- 7.23 2.061% * 0.0490% (0.04 1.00 0.02 0.02) = 0.006% HG3 PRO 104 - QG2 THR 96 16.53 +/- 3.47 0.906% * 0.1042% (0.08 1.00 0.02 0.02) = 0.005% HB2 GLU- 18 - QG2 THR 96 10.28 +/- 1.24 2.138% * 0.0358% (0.03 1.00 0.02 0.02) = 0.004% HG2 PRO 112 - QG2 THR 96 16.01 +/- 4.21 0.941% * 0.0710% (0.05 1.00 0.02 0.02) = 0.004% HB3 GLU- 56 - QG2 THR 96 17.70 +/- 2.37 0.529% * 0.1199% (0.09 1.00 0.02 0.02) = 0.004% HB2 HIS+ 14 - QG2 THR 96 16.06 +/- 3.00 1.214% * 0.0490% (0.04 1.00 0.02 0.02) = 0.003% HG3 PRO 116 - QG2 THR 96 18.92 +/- 6.27 2.479% * 0.0221% (0.02 1.00 0.02 0.02) = 0.003% HG3 PRO 112 - QG2 THR 96 16.27 +/- 4.05 1.026% * 0.0399% (0.03 1.00 0.02 0.02) = 0.002% HB VAL 13 - QG2 THR 96 16.61 +/- 3.29 1.242% * 0.0251% (0.02 1.00 0.02 0.02) = 0.002% HB3 GLU- 109 - QG2 THR 96 16.94 +/- 5.15 0.829% * 0.0358% (0.03 1.00 0.02 0.02) = 0.002% Distance limit 3.50 A violated in 4 structures by 0.74 A, kept. Peak 3855 (1.45, 0.70, 21.32 ppm): 39 chemical-shift based assignments, quality = 0.735, support = 1.65, residual support = 2.01: HG2 PRO 59 - QG1 VAL 65 4.54 +/- 1.84 16.043% * 26.8082% (0.78 1.42 1.58) = 41.336% kept HG3 LYS+ 60 - QG1 VAL 65 5.38 +/- 1.67 6.760% * 47.4023% (0.78 2.52 2.39) = 30.800% kept HG13 ILE 48 - QG1 VAL 65 4.44 +/- 1.87 15.143% * 17.1787% (0.66 1.08 2.47) = 25.003% kept HG3 ARG+ 22 - QG2 THR 96 7.26 +/- 2.33 5.940% * 4.0643% (0.30 0.55 0.11) = 2.320% kept HG3 LYS+ 55 - QG1 VAL 65 8.79 +/- 3.94 6.919% * 0.1785% (0.37 0.02 0.02) = 0.119% kept HG LEU 90 - QG2 VAL 94 7.88 +/- 2.71 8.393% * 0.0681% (0.14 0.02 0.02) = 0.055% HD3 LYS+ 44 - QG1 VAL 65 6.56 +/- 1.76 7.488% * 0.0697% (0.14 0.02 0.02) = 0.050% HG3 LYS+ 113 - QG1 VAL 65 14.19 +/- 6.94 2.254% * 0.2095% (0.43 0.02 0.02) = 0.045% HB3 LEU 67 - QG1 VAL 65 7.88 +/- 1.15 2.288% * 0.1938% (0.40 0.02 0.22) = 0.043% HG3 PRO 52 - QG1 VAL 65 10.28 +/- 2.50 1.376% * 0.2255% (0.47 0.02 0.02) = 0.030% HD3 LYS+ 113 - QG1 VAL 65 14.43 +/- 6.68 1.504% * 0.1637% (0.34 0.02 0.02) = 0.024% HB3 LEU 67 - QG2 THR 96 8.70 +/- 1.40 1.376% * 0.1593% (0.33 0.02 0.02) = 0.021% HG3 ARG+ 22 - QG1 VAL 65 10.98 +/- 2.26 0.947% * 0.1785% (0.37 0.02 0.02) = 0.016% HG3 ARG+ 22 - QG2 VAL 94 10.69 +/- 2.93 3.826% * 0.0400% (0.08 0.02 0.02) = 0.015% HG3 LYS+ 113 - QG2 VAL 94 18.46 +/- 6.73 2.951% * 0.0469% (0.10 0.02 0.02) = 0.013% QB ALA 91 - QG2 VAL 94 6.06 +/- 1.32 5.435% * 0.0222% (0.05 0.02 0.02) = 0.012% QG2 THR 38 - QG1 VAL 65 9.41 +/- 0.97 0.965% * 0.1229% (0.25 0.02 0.02) = 0.011% HG LEU 90 - QG2 THR 96 13.09 +/- 2.13 0.408% * 0.2502% (0.52 0.02 0.02) = 0.010% HD3 LYS+ 113 - QG2 VAL 94 19.02 +/- 6.85 2.776% * 0.0366% (0.08 0.02 0.02) = 0.010% QG2 THR 38 - QG2 THR 96 9.95 +/- 1.15 0.890% * 0.1010% (0.21 0.02 0.02) = 0.009% HG2 PRO 59 - QG2 THR 96 15.53 +/- 1.86 0.250% * 0.3097% (0.64 0.02 0.02) = 0.007% HG3 PRO 52 - QG2 THR 96 13.68 +/- 1.98 0.360% * 0.1853% (0.38 0.02 0.02) = 0.006% QB ALA 91 - QG2 THR 96 10.57 +/- 1.15 0.773% * 0.0816% (0.17 0.02 0.02) = 0.006% HG13 ILE 48 - QG2 THR 96 14.90 +/- 1.30 0.238% * 0.2621% (0.54 0.02 0.02) = 0.006% HG3 LYS+ 60 - QG2 THR 96 17.97 +/- 1.62 0.136% * 0.3097% (0.64 0.02 0.02) = 0.004% QG2 THR 38 - QG2 VAL 94 8.53 +/- 1.19 1.385% * 0.0275% (0.06 0.02 0.02) = 0.004% HG3 LYS+ 55 - QG2 THR 96 15.78 +/- 2.07 0.245% * 0.1468% (0.30 0.02 0.02) = 0.003% HG3 LYS+ 113 - QG2 THR 96 18.54 +/- 5.56 0.192% * 0.1722% (0.36 0.02 0.02) = 0.003% HG LEU 90 - QG1 VAL 65 19.95 +/- 2.72 0.094% * 0.3043% (0.63 0.02 0.02) = 0.003% HD3 LYS+ 113 - QG2 THR 96 19.09 +/- 5.73 0.211% * 0.1346% (0.28 0.02 0.02) = 0.003% HG3 PRO 52 - QG2 VAL 94 12.29 +/- 2.28 0.469% * 0.0505% (0.10 0.02 0.02) = 0.002% HD3 LYS+ 44 - QG2 THR 96 13.88 +/- 1.51 0.384% * 0.0573% (0.12 0.02 0.02) = 0.002% HB3 LEU 67 - QG2 VAL 94 12.00 +/- 1.46 0.437% * 0.0434% (0.09 0.02 0.02) = 0.002% HG13 ILE 48 - QG2 VAL 94 15.04 +/- 1.50 0.236% * 0.0714% (0.15 0.02 0.02) = 0.002% QB ALA 91 - QG1 VAL 65 17.25 +/- 2.00 0.159% * 0.0993% (0.21 0.02 0.02) = 0.002% HG2 PRO 59 - QG2 VAL 94 17.21 +/- 2.23 0.162% * 0.0843% (0.17 0.02 0.02) = 0.001% HG3 LYS+ 55 - QG2 VAL 94 15.41 +/- 2.63 0.263% * 0.0400% (0.08 0.02 0.02) = 0.001% HG3 LYS+ 60 - QG2 VAL 94 19.40 +/- 1.72 0.103% * 0.0843% (0.17 0.02 0.02) = 0.001% HD3 LYS+ 44 - QG2 VAL 94 15.75 +/- 1.21 0.217% * 0.0156% (0.03 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 3 structures by 0.40 A, kept. Peak 3856 (8.18, 0.73, 22.10 ppm): 5 chemical-shift based assignments, quality = 0.469, support = 4.59, residual support = 37.2: * HN SER 41 - QG1 VAL 40 3.23 +/- 0.50 84.186% * 98.3180% (0.47 4.59 37.20) = 99.959% kept HN GLU- 45 - QG1 VAL 40 6.45 +/- 0.48 13.522% * 0.1542% (0.17 0.02 0.02) = 0.025% HN ALA 33 - QG1 VAL 40 15.04 +/- 0.67 1.001% * 0.6730% (0.74 0.02 0.02) = 0.008% HN GLN 16 - QG1 VAL 40 16.00 +/- 0.83 0.822% * 0.7356% (0.80 0.02 0.02) = 0.007% HN ALA 11 - QG1 VAL 40 19.78 +/- 1.96 0.469% * 0.1192% (0.13 0.02 0.02) = 0.001% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 3857 (8.73, 0.73, 22.10 ppm): 4 chemical-shift based assignments, quality = 0.432, support = 4.55, residual support = 59.9: * HN VAL 40 - QG1 VAL 40 3.48 +/- 0.41 91.354% * 98.2950% (0.43 4.56 59.93) = 99.959% kept HN ILE 101 - QG1 VAL 40 12.10 +/- 1.32 2.683% * 0.7707% (0.77 0.02 0.02) = 0.023% HN GLU- 56 - QG1 VAL 40 16.62 +/- 2.76 1.272% * 0.8040% (0.80 0.02 0.02) = 0.011% HN VAL 62 - QG1 VAL 40 10.38 +/- 1.80 4.691% * 0.1303% (0.13 0.02 0.02) = 0.007% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 3859 (2.75, 0.58, 22.45 ppm): 2 chemical-shift based assignments, quality = 0.0781, support = 2.34, residual support = 3.52: HB3 PHE 21 - QD1 LEU 23 2.26 +/- 0.73 99.542% * 98.4570% (0.08 2.34 3.52) = 99.993% kept HB3 ASP- 115 - QD1 LEU 23 16.05 +/- 4.19 0.458% * 1.5430% (0.14 0.02 0.02) = 0.007% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 3860 (2.95, 0.58, 22.45 ppm): 2 chemical-shift based assignments, quality = 0.0862, support = 0.749, residual support = 3.51: HB2 PHE 21 - QD1 LEU 23 3.13 +/- 0.91 84.938% * 98.9530% (0.09 0.75 3.52) = 99.813% kept HE3 LYS+ 60 - QD1 LEU 23 12.16 +/- 2.65 15.062% * 1.0470% (0.03 0.02 0.02) = 0.187% kept Distance limit 4.40 A violated in 0 structures by 0.11 A, kept. Not enough quality. Peak unassigned. Peak 3861 (9.37, 1.54, 22.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HN THR 24 - QG2 THR 24 Peak unassigned. Peak 3862 (8.18, 1.38, 22.40 ppm): 5 chemical-shift based assignments, quality = 0.408, support = 3.44, residual support = 6.82: * HN SER 41 - QG2 THR 39 4.09 +/- 0.63 82.120% * 97.2542% (0.41 3.44 6.83) = 99.883% kept HN GLU- 45 - QG2 THR 39 7.92 +/- 0.41 12.071% * 0.3061% (0.22 0.02 0.02) = 0.046% HN ALA 33 - QG2 THR 39 12.65 +/- 0.53 3.076% * 1.1483% (0.83 0.02 0.02) = 0.044% HN GLN 16 - QG2 THR 39 15.22 +/- 1.57 1.864% * 1.0506% (0.76 0.02 0.02) = 0.024% HN ALA 11 - QG2 THR 39 19.56 +/- 2.20 0.868% * 0.2408% (0.17 0.02 0.02) = 0.003% Distance limit 4.17 A violated in 0 structures by 0.12 A, kept. Peak 3863 (8.08, -0.03, 22.30 ppm): 6 chemical-shift based assignments, quality = 0.956, support = 5.42, residual support = 40.0: * HN GLU- 75 - QD1 LEU 74 3.63 +/- 0.77 93.412% * 98.7631% (0.96 5.42 40.06) = 99.982% kept HN LYS+ 110 - QD1 LEU 74 18.02 +/- 3.74 1.644% * 0.3708% (0.97 0.02 0.02) = 0.007% HN CYS 121 - QD1 LEU 74 22.08 +/- 6.80 1.032% * 0.3708% (0.97 0.02 0.02) = 0.004% HN VAL 122 - QD1 LEU 74 21.62 +/- 6.79 1.421% * 0.2254% (0.59 0.02 0.02) = 0.003% HN MET 118 - QD1 LEU 74 20.70 +/- 5.75 1.427% * 0.1666% (0.44 0.02 0.02) = 0.003% HN ASN 15 - QD1 LEU 74 17.90 +/- 1.79 1.064% * 0.1033% (0.27 0.02 0.02) = 0.001% Distance limit 4.31 A violated in 0 structures by 0.02 A, kept. Peak 3864 (6.74, -0.03, 22.30 ppm): 2 chemical-shift based assignments, quality = 0.957, support = 4.09, residual support = 21.5: * T QE TYR 83 - QD1 LEU 74 2.89 +/- 0.69 96.066% * 99.9086% (0.96 10.00 4.09 21.52) = 99.996% kept HZ3 TRP 51 - QD1 LEU 74 9.52 +/- 1.14 3.934% * 0.0914% (0.88 1.00 0.02 0.02) = 0.004% Distance limit 4.06 A violated in 0 structures by 0.02 A, kept. Peak 3865 (4.97, -0.03, 22.30 ppm): 6 chemical-shift based assignments, quality = 0.557, support = 5.44, residual support = 55.5: * HA SER 69 - QD1 LEU 74 2.46 +/- 0.88 71.281% * 67.3830% (0.51 5.91 61.81) = 89.791% kept HA MET 97 - QD1 LEU 74 4.66 +/- 1.43 17.907% * 29.3836% (0.96 1.38 0.43) = 9.836% kept HA HIS+ 98 - QD1 LEU 74 6.43 +/- 0.92 6.572% * 2.9702% (0.55 0.24 0.02) = 0.365% kept HA ILE 101 - QD1 LEU 74 10.97 +/- 1.32 2.242% * 0.1205% (0.27 0.02 0.02) = 0.005% HA ALA 33 - QD1 LEU 74 12.68 +/- 1.37 1.213% * 0.0669% (0.15 0.02 0.02) = 0.002% HA PRO 31 - QD1 LEU 74 14.32 +/- 1.39 0.785% * 0.0759% (0.17 0.02 0.02) = 0.001% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 3866 (1.16, 0.11, 22.14 ppm): 6 chemical-shift based assignments, quality = 0.323, support = 0.647, residual support = 0.609: HB2 LEU 43 - QG2 VAL 47 3.58 +/- 0.96 61.839% * 80.3319% (0.32 0.66 0.62) = 97.871% kept HG3 PRO 59 - QG2 VAL 47 7.20 +/- 1.49 18.564% * 2.6391% (0.35 0.02 0.02) = 0.965% kept QB ALA 33 - QG2 VAL 47 10.33 +/- 1.23 2.984% * 13.0290% (0.21 0.16 0.02) = 0.766% kept HB2 LEU 74 - QG2 VAL 47 7.19 +/- 0.98 9.174% * 1.3885% (0.18 0.02 0.02) = 0.251% kept QG2 THR 106 - QG2 VAL 47 12.67 +/- 2.41 2.466% * 2.2044% (0.29 0.02 0.02) = 0.107% kept HG3 LYS+ 32 - QG2 VAL 47 9.19 +/- 1.57 4.972% * 0.4072% (0.05 0.02 0.02) = 0.040% Distance limit 3.92 A violated in 0 structures by 0.14 A, kept. Peak 3867 (2.65, 0.73, 22.13 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 0.02, residual support = 0.02: HB3 ASP- 82 - QG1 VAL 40 7.20 +/- 0.68 80.673% * 36.0500% (0.94 0.02 0.02) = 80.740% kept HB3 ASP- 36 - QG1 VAL 40 12.71 +/- 0.71 16.198% * 37.7723% (0.99 0.02 0.02) = 16.986% kept HE2 LYS+ 120 - QG1 VAL 40 24.96 +/- 6.17 3.130% * 26.1777% (0.69 0.02 0.02) = 2.274% kept Distance limit 4.15 A violated in 19 structures by 3.00 A, eliminated. Peak unassigned. Peak 3868 (3.92, 0.73, 22.13 ppm): 4 chemical-shift based assignments, quality = 0.282, support = 4.04, residual support = 38.2: T HA LEU 74 - QG1 VAL 40 3.68 +/- 0.66 78.859% * 95.7134% (0.28 10.00 4.08 38.50) = 99.117% kept HB2 SER 77 - QG1 VAL 40 6.67 +/- 0.47 16.976% * 3.8928% (0.76 1.00 0.30 0.61) = 0.868% kept HB THR 96 - QG1 VAL 40 11.41 +/- 1.56 3.493% * 0.3256% (0.94 1.00 0.02 0.02) = 0.015% HA1 GLY 114 - QG1 VAL 40 20.45 +/- 4.65 0.673% * 0.0681% (0.20 1.00 0.02 0.02) = 0.001% Distance limit 4.21 A violated in 0 structures by 0.07 A, kept. Peak 3869 (1.15, 0.73, 22.13 ppm): 7 chemical-shift based assignments, quality = 0.289, support = 4.25, residual support = 37.8: HB2 LEU 74 - QG1 VAL 40 2.63 +/- 0.67 80.055% * 61.8889% (0.25 4.62 38.50) = 89.791% kept * HB2 LEU 43 - QG1 VAL 40 5.04 +/- 0.58 16.034% * 34.9510% (0.65 1.01 31.75) = 10.157% kept HG3 PRO 59 - QG1 VAL 40 12.55 +/- 2.12 1.270% * 0.9312% (0.87 0.02 0.02) = 0.021% QB ALA 33 - QG1 VAL 40 12.51 +/- 0.61 1.017% * 0.9628% (0.90 0.02 0.02) = 0.018% QG2 THR 106 - QG1 VAL 40 16.15 +/- 2.46 0.611% * 0.5648% (0.53 0.02 0.02) = 0.006% HG3 LYS+ 32 - QG1 VAL 40 14.46 +/- 1.00 0.660% * 0.4029% (0.37 0.02 0.02) = 0.005% HD3 LYS+ 111 - QG1 VAL 40 19.48 +/- 3.74 0.354% * 0.2985% (0.28 0.02 0.02) = 0.002% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 3870 (0.72, 0.73, 22.13 ppm): 1 diagonal assignment: * QG1 VAL 40 - QG1 VAL 40 (0.90) kept Peak 3871 (2.15, 0.89, 22.12 ppm): 11 chemical-shift based assignments, quality = 0.851, support = 4.65, residual support = 112.6: * O T HB VAL 47 - QG1 VAL 47 2.12 +/- 0.01 89.722% * 97.6549% (0.85 10.0 10.00 4.65 112.65) = 99.976% kept T HG2 PRO 112 - QG1 VAL 47 11.89 +/- 4.13 1.009% * 0.9854% (0.86 1.0 10.00 0.02 0.02) = 0.011% T HB3 GLU- 75 - QG1 VAL 47 12.69 +/- 1.60 0.574% * 0.7139% (0.62 1.0 10.00 0.02 0.02) = 0.005% T HB2 GLU- 56 - QG1 VAL 47 9.44 +/- 1.72 1.668% * 0.1632% (0.14 1.0 10.00 0.02 0.02) = 0.003% HB2 ASP- 28 - QG1 VAL 47 8.90 +/- 1.10 1.445% * 0.0847% (0.74 1.0 1.00 0.02 0.02) = 0.001% HG2 GLU- 45 - QG1 VAL 47 8.10 +/- 0.49 1.661% * 0.0515% (0.45 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 104 - QG1 VAL 47 13.15 +/- 3.60 1.134% * 0.0515% (0.45 1.0 1.00 0.02 0.02) = 0.001% T HB VAL 87 - QG1 VAL 47 15.47 +/- 2.54 0.304% * 0.1432% (0.12 1.0 10.00 0.02 0.02) = 0.000% HB3 LYS+ 78 - QG1 VAL 47 13.54 +/- 1.14 0.374% * 0.1049% (0.91 1.0 1.00 0.02 0.02) = 0.000% HG2 GLN 102 - QG1 VAL 47 9.74 +/- 2.10 1.574% * 0.0143% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB VAL 105 - QG1 VAL 47 13.67 +/- 2.66 0.536% * 0.0327% (0.28 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 3872 (0.89, 0.90, 22.11 ppm): 1 diagonal assignment: * QG1 VAL 47 - QG1 VAL 47 (0.90) kept Peak 3873 (0.94, 0.95, 22.08 ppm): 2 diagonal assignments: * QG2 VAL 73 - QG2 VAL 73 (0.24) kept QG2 VAL 62 - QG2 VAL 62 (0.23) kept Peak 3874 (1.95, 0.93, 22.15 ppm): 45 chemical-shift based assignments, quality = 0.136, support = 2.55, residual support = 40.2: * O T HB VAL 73 - QG2 VAL 73 2.12 +/- 0.01 63.819% * 61.4199% (0.13 10.0 10.00 2.60 41.14) = 97.665% kept T HB2 GLU- 75 - QG2 VAL 73 6.47 +/- 0.96 2.691% * 26.5696% (0.21 1.0 10.00 0.55 0.15) = 1.781% kept HB3 GLU- 56 - QG2 VAL 62 10.95 +/- 4.40 10.917% * 1.6529% (0.10 1.0 1.00 0.75 1.21) = 0.450% kept T HG2 PRO 112 - QG2 VAL 62 15.25 +/- 3.92 0.290% * 3.0163% (0.13 1.0 10.00 0.10 0.02) = 0.022% HB3 LYS+ 55 - QG1 VAL 47 7.13 +/- 2.18 4.246% * 0.1550% (0.34 1.0 1.00 0.02 0.02) = 0.016% T HG2 PRO 112 - QG1 VAL 47 11.89 +/- 4.13 0.712% * 0.6780% (0.15 1.0 10.00 0.02 0.02) = 0.012% T HB2 GLU- 75 - QG2 VAL 62 13.44 +/- 2.10 0.316% * 1.0914% (0.24 1.0 10.00 0.02 0.02) = 0.009% T HB VAL 73 - QG2 VAL 62 11.95 +/- 2.47 0.488% * 0.6951% (0.15 1.0 10.00 0.02 0.02) = 0.008% HB ILE 29 - QG1 VAL 47 5.24 +/- 0.87 5.693% * 0.0294% (0.06 1.0 1.00 0.02 0.02) = 0.004% HB3 LYS+ 55 - QG2 VAL 62 10.67 +/- 2.98 1.048% * 0.1318% (0.29 1.0 1.00 0.02 0.02) = 0.003% T HB ILE 29 - QG2 VAL 62 11.82 +/- 1.73 0.501% * 0.2501% (0.05 1.0 10.00 0.02 0.02) = 0.003% HG3 PRO 116 - QG1 VAL 47 14.45 +/- 5.26 0.549% * 0.1646% (0.36 1.0 1.00 0.02 0.02) = 0.002% T HG2 PRO 112 - QG2 VAL 73 18.10 +/- 4.53 0.171% * 0.5095% (0.11 1.0 10.00 0.02 0.02) = 0.002% HG3 PRO 31 - QG1 VAL 47 11.61 +/- 1.49 0.491% * 0.1588% (0.35 1.0 1.00 0.02 0.02) = 0.002% HB3 GLU- 56 - QG1 VAL 47 9.53 +/- 1.81 1.220% * 0.0518% (0.11 1.0 1.00 0.02 0.02) = 0.002% HG3 PRO 116 - QG2 VAL 62 16.11 +/- 6.05 0.417% * 0.1400% (0.31 1.0 1.00 0.02 0.02) = 0.001% HB VAL 13 - QG1 VAL 47 14.63 +/- 2.91 0.313% * 0.1620% (0.36 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 104 - QG1 VAL 47 13.33 +/- 3.27 0.690% * 0.0690% (0.15 1.0 1.00 0.02 0.02) = 0.001% HB2 PRO 35 - QG1 VAL 47 13.27 +/- 0.92 0.275% * 0.1675% (0.37 1.0 1.00 0.02 0.02) = 0.001% HB VAL 73 - QG1 VAL 47 10.92 +/- 1.16 0.540% * 0.0817% (0.18 1.0 1.00 0.02 0.02) = 0.001% T HB ILE 29 - QG2 VAL 73 15.10 +/- 1.46 0.198% * 0.2210% (0.05 1.0 10.00 0.02 0.02) = 0.001% HB2 GLU- 75 - QG1 VAL 47 13.00 +/- 1.50 0.334% * 0.1283% (0.28 1.0 1.00 0.02 0.02) = 0.001% HB2 PRO 35 - QG2 VAL 62 14.42 +/- 2.10 0.283% * 0.1425% (0.31 1.0 1.00 0.02 0.02) = 0.001% HB2 PRO 116 - QG1 VAL 47 15.39 +/- 5.50 0.482% * 0.0753% (0.17 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 109 - QG1 VAL 47 14.64 +/- 2.34 0.238% * 0.1506% (0.33 1.0 1.00 0.02 0.02) = 0.001% T HB2 PRO 86 - QG2 VAL 62 19.61 +/- 3.17 0.102% * 0.2501% (0.05 1.0 10.00 0.02 0.02) = 0.001% HB2 GLU- 10 - QG1 VAL 47 14.32 +/- 2.85 0.326% * 0.0753% (0.17 1.0 1.00 0.02 0.02) = 0.001% HB2 PRO 116 - QG2 VAL 62 16.82 +/- 6.33 0.351% * 0.0640% (0.14 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 109 - QG2 VAL 73 19.92 +/- 4.35 0.196% * 0.1132% (0.25 1.0 1.00 0.02 0.02) = 0.001% T HB2 PRO 86 - QG2 VAL 73 18.82 +/- 1.53 0.095% * 0.2210% (0.05 1.0 10.00 0.02 0.02) = 0.001% HG3 PRO 31 - QG2 VAL 62 17.24 +/- 2.26 0.150% * 0.1351% (0.30 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 55 - QG2 VAL 73 17.45 +/- 3.12 0.147% * 0.1165% (0.26 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 109 - QG2 VAL 62 18.42 +/- 2.77 0.125% * 0.1281% (0.28 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 116 - QG2 VAL 73 20.83 +/- 4.56 0.117% * 0.1237% (0.27 1.0 1.00 0.02 0.02) = 0.000% HB VAL 13 - QG2 VAL 62 19.67 +/- 3.11 0.103% * 0.1378% (0.30 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - QG2 VAL 62 16.55 +/- 3.14 0.236% * 0.0587% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 35 - QG2 VAL 73 19.44 +/- 1.44 0.087% * 0.1259% (0.28 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - QG2 VAL 73 16.74 +/- 3.14 0.191% * 0.0519% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 31 - QG2 VAL 73 21.39 +/- 2.15 0.073% * 0.1194% (0.26 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 86 - QG1 VAL 47 14.20 +/- 2.60 0.288% * 0.0294% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 56 - QG2 VAL 73 18.29 +/- 3.40 0.180% * 0.0389% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 10 - QG2 VAL 62 19.81 +/- 3.01 0.097% * 0.0640% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB VAL 13 - QG2 VAL 73 24.69 +/- 2.93 0.048% * 0.1218% (0.27 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 116 - QG2 VAL 73 21.78 +/- 4.69 0.097% * 0.0566% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 10 - QG2 VAL 73 22.52 +/- 3.10 0.068% * 0.0566% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 3875 (0.93, 0.93, 22.15 ppm): 3 diagonal assignments: * QG2 VAL 62 - QG2 VAL 62 (0.18) kept QG2 VAL 73 - QG2 VAL 73 (0.12) kept QG1 VAL 47 - QG1 VAL 47 (0.07) kept Peak 3876 (4.35, 0.96, 22.04 ppm): 12 chemical-shift based assignments, quality = 0.0793, support = 3.73, residual support = 30.8: * T HB THR 61 - QG2 VAL 62 3.27 +/- 0.44 78.676% * 97.5135% (0.08 10.00 3.73 30.81) = 99.897% kept HA LYS+ 60 - QG2 VAL 62 7.64 +/- 0.35 6.768% * 0.8631% (0.04 1.00 0.33 0.02) = 0.076% T HB THR 61 - QG2 VAL 73 14.15 +/- 1.77 1.216% * 1.0550% (0.09 10.00 0.02 0.02) = 0.017% HA TRP 51 - QG2 VAL 62 9.52 +/- 1.72 5.404% * 0.0572% (0.05 1.00 0.02 0.02) = 0.004% HA2 GLY 26 - QG2 VAL 62 15.59 +/- 2.55 1.033% * 0.1199% (0.10 1.00 0.02 0.02) = 0.002% HA LYS+ 60 - QG2 VAL 73 15.92 +/- 2.58 1.883% * 0.0558% (0.05 1.00 0.02 0.02) = 0.001% HA2 GLY 26 - QG2 VAL 73 18.11 +/- 2.12 0.620% * 0.1297% (0.11 1.00 0.02 0.02) = 0.001% HA TRP 51 - QG2 VAL 73 15.96 +/- 1.39 0.838% * 0.0619% (0.05 1.00 0.02 0.02) = 0.001% HA ALA 37 - QG2 VAL 62 14.13 +/- 2.06 1.268% * 0.0367% (0.03 1.00 0.02 0.02) = 0.001% HA SER 27 - QG2 VAL 62 16.02 +/- 1.93 0.880% * 0.0325% (0.03 1.00 0.02 0.02) = 0.000% HA ALA 37 - QG2 VAL 73 17.05 +/- 1.07 0.667% * 0.0397% (0.03 1.00 0.02 0.02) = 0.000% HA SER 27 - QG2 VAL 73 16.83 +/- 1.65 0.747% * 0.0351% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.02 A, kept. Peak 3877 (7.07, 0.95, 22.14 ppm): 2 chemical-shift based assignments, quality = 0.187, support = 0.02, residual support = 0.02: QD TYR 83 - QG2 VAL 73 8.43 +/- 1.21 69.970% * 50.0937% (0.19 0.02 0.02) = 70.048% kept QD TYR 83 - QG2 VAL 62 12.23 +/- 2.15 30.030% * 49.9063% (0.19 0.02 0.02) = 29.952% kept Distance limit 4.40 A violated in 18 structures by 3.77 A, eliminated. Peak unassigned. Peak 3878 (6.87, 1.32, 21.79 ppm): 4 chemical-shift based assignments, quality = 0.611, support = 2.51, residual support = 9.19: HZ PHE 21 - QG2 THR 46 3.75 +/- 0.58 62.737% * 36.0790% (0.44 2.54 9.19) = 51.988% kept * QD PHE 21 - QG2 THR 46 4.84 +/- 0.50 33.113% * 63.0831% (0.79 2.48 9.19) = 47.976% kept HD21 ASN 119 - QG2 THR 46 19.51 +/- 7.47 1.613% * 0.5999% (0.94 0.02 0.02) = 0.022% HD22 ASN 15 - QG2 THR 46 11.74 +/- 1.90 2.537% * 0.2380% (0.37 0.02 0.02) = 0.014% Distance limit 4.05 A violated in 0 structures by 0.02 A, kept. Peak 3879 (3.18, 1.42, 21.49 ppm): 6 chemical-shift based assignments, quality = 0.811, support = 2.22, residual support = 12.1: * T HB3 PHE 34 - QG2 THR 38 3.11 +/- 0.58 82.735% * 84.4441% (0.81 10.00 2.22 12.10) = 99.688% kept T HB3 PHE 34 - HD3 LYS+ 44 13.39 +/- 0.80 1.352% * 15.3336% (0.88 10.00 0.34 0.23) = 0.296% kept HD3 ARG+ 84 - QG2 THR 38 7.93 +/- 1.49 10.903% * 0.0939% (0.90 1.00 0.02 0.02) = 0.015% HD3 ARG+ 84 - HD3 LYS+ 44 16.62 +/- 2.13 0.791% * 0.1018% (0.98 1.00 0.02 0.02) = 0.001% HB3 HIS+ 98 - HD3 LYS+ 44 12.74 +/- 2.00 2.563% * 0.0138% (0.13 1.00 0.02 0.02) = 0.001% HB3 HIS+ 98 - QG2 THR 38 12.36 +/- 0.76 1.655% * 0.0127% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 3880 (2.87, 3.82, 62.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3881 (1.58, 3.82, 62.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3882 (4.49, 4.18, 62.74 ppm): 40 chemical-shift based assignments, quality = 0.42, support = 0.539, residual support = 0.454: HA GLN 102 - HA VAL 65 10.38 +/- 4.71 8.131% * 30.5789% (0.50 0.79 0.97) = 38.477% kept HA ILE 100 - HA VAL 65 7.22 +/- 3.32 16.439% * 8.7346% (0.50 0.23 0.02) = 22.219% kept HA LYS+ 32 - HA VAL 87 12.48 +/- 5.14 9.386% * 11.8937% (0.25 0.63 0.02) = 17.274% kept HA GLN 102 - HA VAL 105 8.05 +/- 1.07 9.598% * 8.0209% (0.25 0.41 0.42) = 11.913% kept HA ILE 100 - HB3 SER 49 16.39 +/- 2.24 1.689% * 17.0318% (0.36 0.62 0.47) = 4.451% kept HA LYS+ 32 - HB3 SER 49 10.52 +/- 3.46 8.962% * 0.9334% (0.61 0.02 0.02) = 1.295% kept HA ILE 100 - HA VAL 73 9.20 +/- 2.04 6.104% * 0.6236% (0.41 0.02 0.02) = 0.589% kept HA SER 77 - HA VAL 73 12.06 +/- 0.52 2.752% * 1.0941% (0.71 0.02 0.02) = 0.466% kept HA LYS+ 55 - HA VAL 65 12.10 +/- 3.80 5.400% * 0.5031% (0.33 0.02 0.02) = 0.420% kept HA SER 77 - HA VAL 65 17.77 +/- 1.89 1.237% * 1.3614% (0.89 0.02 0.02) = 0.261% kept HA LYS+ 55 - HB3 SER 49 12.68 +/- 2.33 4.294% * 0.3550% (0.23 0.02 0.02) = 0.236% kept HA MET 126 - HB3 SER 49 28.71 +/- 9.94 1.918% * 0.7558% (0.49 0.02 0.02) = 0.224% kept HA ILE 100 - HA VAL 105 12.01 +/- 1.98 3.384% * 0.3904% (0.25 0.02 0.02) = 0.204% kept HB THR 79 - HA VAL 73 14.22 +/- 0.68 1.639% * 0.7189% (0.47 0.02 0.02) = 0.182% kept HA LYS+ 32 - HA VAL 65 19.15 +/- 2.61 0.738% * 1.3226% (0.86 0.02 0.02) = 0.151% kept HA CYS 123 - HA VAL 65 25.44 +/- 6.68 0.687% * 1.3614% (0.89 0.02 0.02) = 0.145% kept HA GLN 102 - HA VAL 73 14.43 +/- 2.17 1.398% * 0.6236% (0.41 0.02 0.02) = 0.135% kept HA CYS 123 - HA VAL 87 27.69 +/-12.12 1.976% * 0.3900% (0.25 0.02 0.02) = 0.119% kept HB THR 79 - HA VAL 65 18.93 +/- 1.60 0.847% * 0.8945% (0.58 0.02 0.02) = 0.117% kept HA CYS 123 - HB3 SER 49 24.33 +/- 8.91 0.756% * 0.9608% (0.62 0.02 0.02) = 0.112% kept HA LYS+ 32 - HA VAL 105 24.38 +/- 5.29 0.855% * 0.6654% (0.43 0.02 0.02) = 0.088% HA CYS 123 - HA VAL 73 29.87 +/- 7.76 0.507% * 1.0941% (0.71 0.02 0.02) = 0.086% HA LYS+ 55 - HA VAL 105 15.52 +/- 3.94 2.130% * 0.2531% (0.16 0.02 0.02) = 0.083% HA GLN 102 - HB3 SER 49 19.04 +/- 2.53 0.916% * 0.5476% (0.36 0.02 0.02) = 0.078% HA LYS+ 32 - HA VAL 73 21.55 +/- 1.45 0.445% * 1.0630% (0.69 0.02 0.02) = 0.073% HA SER 77 - HB3 SER 49 21.00 +/- 1.68 0.480% * 0.9608% (0.62 0.02 0.02) = 0.071% HA MET 126 - HA VAL 73 33.55 +/- 9.89 0.524% * 0.8607% (0.56 0.02 0.02) = 0.070% HB THR 79 - HB3 SER 49 18.24 +/- 1.88 0.712% * 0.6313% (0.41 0.02 0.02) = 0.070% HA CYS 123 - HA VAL 105 23.66 +/- 5.12 0.628% * 0.6849% (0.45 0.02 0.02) = 0.067% HA LYS+ 55 - HA VAL 73 19.56 +/- 3.38 1.040% * 0.4043% (0.26 0.02 0.02) = 0.065% HA MET 126 - HA VAL 65 29.67 +/- 7.57 0.354% * 1.0709% (0.70 0.02 0.02) = 0.059% HB THR 79 - HA VAL 87 17.30 +/- 1.56 0.937% * 0.2563% (0.17 0.02 0.02) = 0.037% HA MET 126 - HA VAL 105 27.37 +/- 6.33 0.393% * 0.5388% (0.35 0.02 0.02) = 0.033% HA MET 126 - HA VAL 87 31.39 +/-11.96 0.551% * 0.3068% (0.20 0.02 0.02) = 0.026% HA SER 77 - HA VAL 105 29.38 +/- 2.37 0.191% * 0.6849% (0.45 0.02 0.02) = 0.020% HA GLN 102 - HA VAL 87 24.91 +/- 3.63 0.585% * 0.2223% (0.14 0.02 0.02) = 0.020% HB THR 79 - HA VAL 105 28.70 +/- 3.62 0.286% * 0.4500% (0.29 0.02 0.02) = 0.020% HA SER 77 - HA VAL 87 24.28 +/- 1.48 0.312% * 0.3900% (0.25 0.02 0.02) = 0.019% HA ILE 100 - HA VAL 87 22.10 +/- 1.84 0.486% * 0.2223% (0.14 0.02 0.02) = 0.017% HA LYS+ 55 - HA VAL 87 23.37 +/- 2.39 0.332% * 0.1441% (0.09 0.02 0.02) = 0.007% Distance limit 3.92 A violated in 6 structures by 1.21 A, kept. Not enough total support, support cutoff is 0.54 Peak unassigned. Peak 3883 (4.18, 4.18, 62.74 ppm): 5 diagonal assignments: HA VAL 65 - HA VAL 65 (0.95) kept * HA VAL 73 - HA VAL 73 (0.77) kept HB3 SER 49 - HB3 SER 49 (0.61) kept HA VAL 105 - HA VAL 105 (0.27) kept HA VAL 87 - HA VAL 87 (0.06) kept Peak 3884 (1.98, 4.38, 63.05 ppm): 42 chemical-shift based assignments, quality = 0.251, support = 4.63, residual support = 49.4: * O HG3 PRO 104 - HA PRO 104 3.92 +/- 0.04 16.552% * 51.4442% (0.33 10.0 1.00 4.83 52.38) = 53.562% kept O HG2 PRO 112 - HA PRO 112 3.93 +/- 0.05 16.391% * 28.3049% (0.18 10.0 1.00 5.13 46.76) = 29.182% kept O HG3 PRO 112 - HA PRO 112 3.92 +/- 0.05 16.562% * 15.8989% (0.10 10.0 1.00 3.30 46.76) = 16.563% kept HG2 PRO 112 - HA PRO 104 11.02 +/- 5.50 4.521% * 1.2506% (0.23 1.0 1.00 0.71 0.02) = 0.356% kept HB2 PRO 86 - HA THR 95 8.20 +/- 1.76 2.501% * 1.5904% (0.54 1.0 1.00 0.38 0.02) = 0.250% kept HB2 LYS+ 108 - HA PRO 112 10.32 +/- 2.49 4.129% * 0.0571% (0.37 1.0 1.00 0.02 0.02) = 0.015% HB2 LYS+ 108 - HA PRO 104 10.07 +/- 2.07 2.471% * 0.0707% (0.46 1.0 1.00 0.02 0.02) = 0.011% HG3 PRO 112 - HA PRO 104 10.79 +/- 5.94 8.248% * 0.0197% (0.13 1.0 1.00 0.02 0.02) = 0.010% T HB3 GLU- 75 - HA THR 95 13.67 +/- 2.39 0.686% * 0.1379% (0.09 1.0 10.00 0.02 0.02) = 0.006% HB3 GLU- 56 - HA PRO 112 15.08 +/- 7.38 1.642% * 0.0478% (0.31 1.0 1.00 0.02 0.02) = 0.005% HB3 GLU- 109 - HA PRO 104 11.69 +/- 3.58 4.137% * 0.0177% (0.11 1.0 1.00 0.02 0.02) = 0.005% HG3 PRO 104 - HA PRO 112 12.53 +/- 4.95 1.721% * 0.0415% (0.27 1.0 1.00 0.02 0.02) = 0.004% HB2 GLU- 18 - HA THR 95 7.60 +/- 1.44 3.271% * 0.0214% (0.14 1.0 1.00 0.02 1.01) = 0.004% HB3 GLU- 56 - HA PRO 104 16.60 +/- 4.66 1.138% * 0.0592% (0.38 1.0 1.00 0.02 0.02) = 0.004% HB2 LYS+ 108 - HA THR 95 20.49 +/- 7.05 0.556% * 0.0858% (0.56 1.0 1.00 0.02 0.02) = 0.003% HB VAL 73 - HA THR 95 15.98 +/- 2.43 0.577% * 0.0556% (0.36 1.0 1.00 0.02 0.02) = 0.002% HB VAL 13 - HA PRO 112 21.13 +/- 8.67 2.704% * 0.0100% (0.06 1.0 1.00 0.02 0.02) = 0.002% HG3 PRO 116 - HA PRO 104 16.54 +/- 5.27 2.430% * 0.0109% (0.07 1.0 1.00 0.02 0.02) = 0.002% HB3 GLU- 109 - HA PRO 112 9.23 +/- 1.18 1.629% * 0.0143% (0.09 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 116 - HA PRO 112 9.28 +/- 1.58 2.455% * 0.0088% (0.06 1.0 1.00 0.02 0.02) = 0.001% HB2 HIS+ 14 - HA PRO 112 21.08 +/- 8.13 0.974% * 0.0195% (0.13 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 104 - HA THR 95 23.25 +/- 4.32 0.195% * 0.0624% (0.40 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 112 - HA THR 95 20.82 +/- 6.07 0.280% * 0.0426% (0.28 1.0 1.00 0.02 0.02) = 0.001% HB VAL 73 - HA PRO 112 21.78 +/- 6.23 0.286% * 0.0370% (0.24 1.0 1.00 0.02 0.02) = 0.001% HB2 PRO 86 - HA PRO 112 24.05 +/- 7.07 0.183% * 0.0552% (0.36 1.0 1.00 0.02 0.02) = 0.001% T HB3 GLU- 75 - HA PRO 104 24.26 +/- 2.40 0.081% * 0.1137% (0.07 1.0 10.00 0.02 0.02) = 0.001% HB VAL 73 - HA PRO 104 18.64 +/- 2.61 0.194% * 0.0458% (0.30 1.0 1.00 0.02 0.02) = 0.001% HB2 PRO 86 - HA PRO 104 25.98 +/- 5.18 0.124% * 0.0684% (0.44 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 56 - HA THR 95 22.15 +/- 2.65 0.115% * 0.0718% (0.47 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 109 - HA THR 95 22.60 +/- 6.93 0.376% * 0.0214% (0.14 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 18 - HA PRO 112 21.65 +/- 7.54 0.549% * 0.0143% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 118 - HA PRO 112 14.84 +/- 1.94 0.396% * 0.0195% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 118 - HA THR 95 25.59 +/- 9.10 0.256% * 0.0293% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB2 HIS+ 14 - HA THR 95 17.26 +/- 2.26 0.255% * 0.0293% (0.19 1.0 1.00 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA PRO 112 25.44 +/- 5.30 0.080% * 0.0917% (0.06 1.0 10.00 0.02 0.02) = 0.000% HG3 PRO 112 - HA THR 95 21.25 +/- 5.90 0.254% * 0.0239% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 118 - HA PRO 104 21.23 +/- 5.85 0.235% * 0.0242% (0.16 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 116 - HA THR 95 23.41 +/- 8.06 0.291% * 0.0133% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB VAL 13 - HA THR 95 18.51 +/- 2.37 0.188% * 0.0151% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB2 HIS+ 14 - HA PRO 104 25.77 +/- 5.03 0.114% * 0.0242% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 18 - HA PRO 104 24.97 +/- 4.58 0.147% * 0.0177% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB VAL 13 - HA PRO 104 25.53 +/- 5.55 0.104% * 0.0124% (0.08 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 3885 (1.84, 4.38, 63.05 ppm): 36 chemical-shift based assignments, quality = 0.263, support = 5.33, residual support = 51.6: * O T HB2 PRO 104 - HA PRO 104 2.65 +/- 0.17 42.289% * 70.0672% (0.28 10.0 10.00 5.40 52.38) = 92.261% kept O HG2 PRO 112 - HA PRO 112 3.93 +/- 0.05 13.109% * 14.4896% (0.06 10.0 1.00 5.13 46.76) = 5.915% kept HB VAL 94 - HA THR 95 5.34 +/- 0.51 5.807% * 8.5050% (0.21 1.0 1.00 3.23 30.04) = 1.538% kept HG2 PRO 112 - HA PRO 104 11.02 +/- 5.50 4.829% * 0.6402% (0.07 1.0 1.00 0.71 0.02) = 0.096% T HB2 PRO 59 - HA PRO 104 13.93 +/- 5.60 1.566% * 1.0928% (0.43 1.0 10.00 0.02 0.02) = 0.053% T HB2 PRO 59 - HA PRO 112 14.43 +/- 7.71 1.868% * 0.8820% (0.35 1.0 10.00 0.02 0.02) = 0.051% T HB2 PRO 104 - HA PRO 112 12.39 +/- 4.33 2.084% * 0.5655% (0.22 1.0 10.00 0.02 0.02) = 0.037% HB3 LYS+ 60 - HA PRO 104 17.41 +/- 5.93 4.619% * 0.0794% (0.32 1.0 1.00 0.02 0.02) = 0.011% HB2 GLU- 109 - HA PRO 104 11.56 +/- 4.07 9.621% * 0.0288% (0.11 1.0 1.00 0.02 0.02) = 0.009% T HB2 PRO 104 - HA THR 95 23.32 +/- 4.86 0.150% * 0.8504% (0.34 1.0 10.00 0.02 0.02) = 0.004% T HB2 PRO 59 - HA THR 95 21.66 +/- 2.23 0.084% * 1.3263% (0.53 1.0 10.00 0.02 0.02) = 0.003% HG3 LYS+ 108 - HA PRO 112 10.90 +/- 2.87 2.398% * 0.0454% (0.18 1.0 1.00 0.02 0.02) = 0.003% HG3 LYS+ 108 - HA PRO 104 10.96 +/- 2.38 1.793% * 0.0562% (0.22 1.0 1.00 0.02 0.02) = 0.003% HD2 PRO 59 - HA PRO 112 13.64 +/- 6.85 2.881% * 0.0318% (0.13 1.0 1.00 0.02 0.02) = 0.003% HB3 LYS+ 60 - HA PRO 112 17.55 +/- 7.37 0.545% * 0.0640% (0.25 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 72 - HA THR 95 13.97 +/- 1.97 0.366% * 0.0907% (0.36 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 66 - HA PRO 112 18.13 +/- 6.27 0.351% * 0.0900% (0.36 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 66 - HA THR 95 16.18 +/- 1.73 0.224% * 0.1353% (0.54 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 117 - HA PRO 104 19.68 +/- 5.68 0.494% * 0.0608% (0.24 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 66 - HA PRO 104 16.29 +/- 3.30 0.267% * 0.1115% (0.44 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 109 - HA PRO 112 9.26 +/- 1.30 1.255% * 0.0233% (0.09 1.0 1.00 0.02 0.02) = 0.001% HD2 PRO 59 - HA PRO 104 14.27 +/- 3.85 0.609% * 0.0394% (0.16 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 117 - HA THR 95 24.16 +/- 8.81 0.277% * 0.0738% (0.29 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 108 - HA THR 95 21.06 +/- 7.28 0.276% * 0.0682% (0.27 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 117 - HA PRO 112 14.21 +/- 1.68 0.361% * 0.0491% (0.19 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 72 - HA THR 95 16.29 +/- 2.57 0.317% * 0.0478% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB VAL 94 - HA PRO 104 23.21 +/- 5.45 0.276% * 0.0434% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB VAL 94 - HA PRO 112 21.26 +/- 7.04 0.259% * 0.0350% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 72 - HA PRO 104 20.92 +/- 2.82 0.117% * 0.0747% (0.30 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 109 - HA THR 95 22.69 +/- 6.46 0.230% * 0.0350% (0.14 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 72 - HA PRO 104 21.30 +/- 3.93 0.151% * 0.0394% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 60 - HA THR 95 23.95 +/- 1.53 0.061% * 0.0963% (0.38 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 72 - HA PRO 112 23.73 +/- 5.90 0.095% * 0.0603% (0.24 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 59 - HA THR 95 19.77 +/- 1.51 0.107% * 0.0478% (0.19 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HA THR 95 20.82 +/- 6.07 0.179% * 0.0218% (0.09 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 72 - HA PRO 112 24.82 +/- 6.18 0.086% * 0.0318% (0.13 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 3886 (0.10, 1.31, 22.14 ppm): 1 chemical-shift based assignment, quality = 0.128, support = 3.84, residual support = 23.7: * QG2 VAL 47 - QG2 THR 46 3.38 +/- 0.52 100.000% *100.0000% (0.13 3.84 23.68) = 100.000% kept Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 3887 (2.80, 2.79, 42.91 ppm): 1 diagonal assignment: * HA2 GLY 58 - HA2 GLY 58 (0.71) kept Peak 3888 (2.30, 2.28, 37.66 ppm): 1 diagonal assignment: * HG2 GLU- 64 - HG2 GLU- 64 (0.52) kept Peak 3889 (3.54, 2.15, 31.04 ppm): 9 chemical-shift based assignments, quality = 0.81, support = 3.93, residual support = 32.6: * T HA LYS+ 44 - HB VAL 47 3.62 +/- 0.56 50.453% * 93.8197% (0.82 10.00 4.00 33.49) = 97.162% kept HB2 SER 69 - HB3 GLU- 75 5.03 +/- 2.16 36.950% * 3.5478% (0.35 1.00 1.80 3.19) = 2.691% kept T HA LYS+ 44 - HB3 GLU- 75 11.95 +/- 1.92 2.998% * 2.1834% (0.48 10.00 0.08 0.02) = 0.134% kept T HA LYS+ 44 - HB2 GLU- 56 14.16 +/- 2.98 1.828% * 0.1798% (0.16 10.00 0.02 0.02) = 0.007% HA1 GLY 26 - HB VAL 47 14.90 +/- 1.44 0.988% * 0.1063% (0.93 1.00 0.02 0.02) = 0.002% HA1 GLY 26 - HB2 GLU- 56 14.12 +/- 4.00 5.104% * 0.0204% (0.18 1.00 0.02 0.02) = 0.002% HB2 SER 69 - HB VAL 47 12.81 +/- 1.15 1.230% * 0.0681% (0.60 1.00 0.02 0.02) = 0.002% HA1 GLY 26 - HB3 GLU- 75 24.68 +/- 2.23 0.177% * 0.0615% (0.54 1.00 0.02 0.02) = 0.000% HB2 SER 69 - HB2 GLU- 56 22.41 +/- 3.35 0.271% * 0.0131% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 3890 (2.15, 2.15, 31.04 ppm): 2 diagonal assignments: * HB VAL 47 - HB VAL 47 (0.99) kept HB3 GLU- 75 - HB3 GLU- 75 (0.35) kept Peak 3891 (4.21, 2.01, 30.52 ppm): 45 chemical-shift based assignments, quality = 0.286, support = 3.64, residual support = 12.8: O HA GLU- 10 - HB3 GLU- 10 2.66 +/- 0.24 55.755% * 26.5695% (0.25 10.0 1.00 4.00 14.95) = 80.270% kept T HA LYS+ 108 - HB3 GLU- 107 5.18 +/- 0.50 8.581% * 28.7896% (0.27 1.0 10.00 2.93 6.07) = 13.387% kept T HA GLU- 12 - HB2 HIS+ 14 7.10 +/- 0.67 3.189% * 30.3132% (0.88 1.0 10.00 0.64 0.02) = 5.239% kept T HA GLU- 10 - HB2 HIS+ 14 10.91 +/- 2.68 1.836% * 5.9005% (0.25 1.0 10.00 0.43 0.02) = 0.587% kept HA GLU- 12 - HB3 GLU- 10 7.54 +/- 1.34 3.718% * 1.0057% (0.86 1.0 1.00 0.22 0.02) = 0.203% kept HA GLU- 109 - HB3 GLU- 107 7.42 +/- 0.80 2.903% * 0.9650% (0.70 1.0 1.00 0.26 0.02) = 0.152% kept T HA GLU- 12 - HB3 GLU- 107 21.49 +/- 7.63 0.622% * 0.9993% (0.93 1.0 10.00 0.02 0.02) = 0.034% T HB3 SER 49 - HB2 HIS+ 14 14.87 +/- 4.33 0.660% * 0.6086% (0.57 1.0 10.00 0.02 0.02) = 0.022% T HA ASP- 82 - HB3 GLU- 75 9.11 +/- 1.84 2.288% * 0.1738% (0.16 1.0 10.00 0.02 0.02) = 0.022% T HA SER 49 - HB2 HIS+ 14 15.37 +/- 3.97 0.623% * 0.5164% (0.48 1.0 10.00 0.02 0.02) = 0.017% T HA LYS+ 108 - HB2 HIS+ 14 20.94 +/- 7.31 0.726% * 0.2729% (0.25 1.0 10.00 0.02 0.02) = 0.011% T HB3 SER 49 - HB3 GLU- 10 18.01 +/- 3.63 0.317% * 0.5925% (0.55 1.0 10.00 0.02 0.02) = 0.010% T HA GLU- 10 - HB3 GLU- 107 21.05 +/- 8.31 0.580% * 0.2879% (0.27 1.0 10.00 0.02 0.02) = 0.009% T HA SER 49 - HB3 GLU- 10 18.63 +/- 3.16 0.254% * 0.5028% (0.47 1.0 10.00 0.02 0.02) = 0.007% T HB3 SER 49 - HB3 GLU- 107 20.54 +/- 3.94 0.174% * 0.6420% (0.60 1.0 10.00 0.02 0.02) = 0.006% T HA SER 49 - HB3 GLU- 107 19.81 +/- 3.91 0.194% * 0.5448% (0.51 1.0 10.00 0.02 0.02) = 0.006% HA GLU- 54 - HB3 GLU- 107 15.93 +/- 5.36 2.415% * 0.0288% (0.27 1.0 1.00 0.02 0.02) = 0.004% HA GLU- 109 - HB2 HIS+ 14 20.74 +/- 6.47 0.832% * 0.0713% (0.67 1.0 1.00 0.02 0.02) = 0.003% HA GLU- 109 - HB3 GLU- 10 20.46 +/- 8.51 0.754% * 0.0694% (0.65 1.0 1.00 0.02 0.02) = 0.003% T HB3 SER 49 - HB3 GLU- 75 19.77 +/- 1.88 0.171% * 0.1242% (0.12 1.0 10.00 0.02 0.02) = 0.001% T HB3 SER 49 - HB3 GLU- 56 13.38 +/- 3.62 0.985% * 0.0215% (0.02 1.0 10.00 0.02 0.02) = 0.001% T HA SER 49 - HB3 GLU- 75 21.01 +/- 1.87 0.144% * 0.1054% (0.10 1.0 10.00 0.02 0.02) = 0.001% HA LYS+ 108 - HB3 GLU- 10 20.66 +/- 8.86 0.526% * 0.0266% (0.25 1.0 1.00 0.02 0.02) = 0.001% T HA GLU- 12 - HB3 GLU- 75 27.64 +/- 2.58 0.059% * 0.1934% (0.18 1.0 10.00 0.02 0.02) = 0.001% HA ASP- 82 - HB3 GLU- 107 26.00 +/- 5.31 0.117% * 0.0898% (0.84 1.0 1.00 0.02 0.02) = 0.001% HA GLU- 54 - HB3 GLU- 10 18.61 +/- 5.29 0.383% * 0.0266% (0.25 1.0 1.00 0.02 0.02) = 0.001% HA ASP- 82 - HB3 GLU- 10 22.59 +/- 3.13 0.111% * 0.0829% (0.77 1.0 1.00 0.02 0.02) = 0.001% HA GLU- 54 - HB2 HIS+ 14 17.47 +/- 3.57 0.300% * 0.0273% (0.25 1.0 1.00 0.02 0.02) = 0.000% T HA GLU- 12 - HB3 GLU- 56 20.22 +/- 4.41 0.238% * 0.0334% (0.03 1.0 10.00 0.02 0.02) = 0.000% HA ASP- 82 - HB2 HIS+ 14 24.31 +/- 2.42 0.085% * 0.0851% (0.79 1.0 1.00 0.02 0.02) = 0.000% HA ALA 42 - HB2 HIS+ 14 20.93 +/- 3.02 0.163% * 0.0440% (0.41 1.0 1.00 0.02 0.02) = 0.000% T HA LYS+ 108 - HB3 GLU- 56 17.68 +/- 5.00 0.610% * 0.0096% (0.01 1.0 10.00 0.02 0.02) = 0.000% HA ALA 42 - HB3 GLU- 10 22.59 +/- 2.89 0.132% * 0.0428% (0.40 1.0 1.00 0.02 0.02) = 0.000% HA ALA 42 - HB3 GLU- 75 13.08 +/- 1.21 0.606% * 0.0090% (0.08 1.0 1.00 0.02 0.02) = 0.000% T HA LYS+ 108 - HB3 GLU- 75 25.57 +/- 4.79 0.093% * 0.0557% (0.05 1.0 10.00 0.02 0.02) = 0.000% HA GLU- 54 - HB3 GLU- 56 7.41 +/- 1.31 4.802% * 0.0010% (0.01 1.0 1.00 0.02 0.02) = 0.000% HA ALA 42 - HB3 GLU- 107 23.75 +/- 2.97 0.095% * 0.0464% (0.43 1.0 1.00 0.02 0.02) = 0.000% HA SER 49 - HB3 GLU- 56 11.44 +/- 3.67 2.275% * 0.0018% (0.02 1.0 1.00 0.02 0.02) = 0.000% T HA GLU- 10 - HB3 GLU- 75 26.21 +/- 2.43 0.064% * 0.0557% (0.05 1.0 10.00 0.02 0.02) = 0.000% HA GLU- 109 - HB3 GLU- 56 16.54 +/- 5.22 0.878% * 0.0025% (0.02 1.0 1.00 0.02 0.02) = 0.000% T HA GLU- 10 - HB3 GLU- 56 20.92 +/- 5.21 0.210% * 0.0096% (0.01 1.0 10.00 0.02 0.02) = 0.000% T HA ASP- 82 - HB3 GLU- 56 26.78 +/- 2.96 0.064% * 0.0300% (0.03 1.0 10.00 0.02 0.02) = 0.000% HA GLU- 109 - HB3 GLU- 75 26.09 +/- 4.71 0.093% * 0.0146% (0.14 1.0 1.00 0.02 0.02) = 0.000% HA ALA 42 - HB3 GLU- 56 18.08 +/- 3.78 0.300% * 0.0016% (0.01 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 54 - HB3 GLU- 75 26.47 +/- 2.90 0.076% * 0.0056% (0.05 1.0 1.00 0.02 0.02) = 0.000% Reference assignment not found: HA GLU- 75 - HB3 GLU- 75 Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 3892 (2.74, 2.74, 39.84 ppm): 1 diagonal assignment: * HB3 PHE 21 - HB3 PHE 21 (0.25) kept Peak 3893 (9.31, 1.93, 41.57 ppm): 4 chemical-shift based assignments, quality = 0.254, support = 5.84, residual support = 100.1: O HN ILE 29 - HB ILE 29 2.34 +/- 0.25 66.813% * 39.4845% (0.24 10.0 5.41 81.12) = 69.215% kept * O HN LEU 23 - HB2 LEU 23 3.51 +/- 0.50 24.368% * 44.8429% (0.27 10.0 7.11 152.45) = 28.670% kept HN ILE 29 - HB2 LEU 23 6.38 +/- 1.14 5.309% * 14.2402% (0.63 1.0 2.70 13.33) = 1.983% kept HN LEU 23 - HB ILE 29 6.82 +/- 0.80 3.510% * 1.4325% (0.10 1.0 1.71 13.33) = 0.132% kept Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 3894 (1.93, 2.74, 39.91 ppm): 14 chemical-shift based assignments, quality = 0.245, support = 3.5, residual support = 44.8: * T HB ILE 29 - HB3 PHE 21 3.94 +/- 0.84 49.459% * 68.2173% (0.25 10.00 4.02 53.48) = 82.566% kept T HB2 LEU 23 - HB3 PHE 21 5.58 +/- 0.76 22.668% * 31.3879% (0.23 10.00 1.02 3.52) = 17.411% kept HB3 LYS+ 55 - HB3 PHE 21 9.49 +/- 2.46 6.684% * 0.0283% (0.10 1.00 0.02 0.02) = 0.005% HB2 GLU- 10 - HB3 PHE 21 14.71 +/- 3.91 3.053% * 0.0617% (0.23 1.00 0.02 0.02) = 0.005% HB2 PRO 116 - HB3 PHE 21 18.59 +/- 6.14 1.771% * 0.0617% (0.23 1.00 0.02 0.02) = 0.003% HB2 PRO 112 - HB3 PHE 21 14.15 +/- 5.10 2.591% * 0.0374% (0.14 1.00 0.02 0.02) = 0.002% HB3 GLN 102 - HB3 PHE 21 11.89 +/- 1.29 2.373% * 0.0309% (0.11 1.00 0.02 0.02) = 0.002% HD3 LYS+ 63 - HB3 PHE 21 15.98 +/- 2.52 1.384% * 0.0445% (0.16 1.00 0.02 0.02) = 0.002% HG2 PRO 112 - HB3 PHE 21 13.45 +/- 4.65 2.540% * 0.0231% (0.08 1.00 0.02 0.02) = 0.001% HG3 PRO 31 - HB3 PHE 21 11.91 +/- 1.46 2.030% * 0.0258% (0.09 1.00 0.02 0.02) = 0.001% HB2 GLU- 75 - HB3 PHE 21 16.31 +/- 1.37 0.973% * 0.0417% (0.15 1.00 0.02 0.02) = 0.001% HB3 ARG+ 53 - HB3 PHE 21 12.62 +/- 1.68 1.965% * 0.0153% (0.06 1.00 0.02 0.02) = 0.001% HG3 PRO 116 - HB3 PHE 21 17.42 +/- 5.74 1.842% * 0.0106% (0.04 1.00 0.02 0.02) = 0.000% HB2 PRO 35 - HB3 PHE 21 17.12 +/- 0.93 0.666% * 0.0136% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.01 A, kept. Peak 3895 (1.93, 2.97, 39.90 ppm): 14 chemical-shift based assignments, quality = 0.325, support = 5.04, residual support = 49.6: * T HB ILE 29 - HB2 PHE 21 2.62 +/- 0.58 76.861% * 57.0805% (0.33 10.00 5.32 53.48) = 92.298% kept T HB2 LEU 23 - HB2 PHE 21 6.40 +/- 0.92 8.587% * 42.5892% (0.30 10.00 1.65 3.52) = 7.693% kept HB2 GLU- 10 - HB2 PHE 21 13.58 +/- 3.49 2.081% * 0.0516% (0.30 1.00 0.02 0.02) = 0.002% HB3 LYS+ 55 - HB2 PHE 21 10.04 +/- 2.18 3.043% * 0.0237% (0.14 1.00 0.02 0.02) = 0.002% HB2 PRO 116 - HB2 PHE 21 18.68 +/- 6.64 0.839% * 0.0516% (0.30 1.00 0.02 0.02) = 0.001% HB2 PRO 112 - HB2 PHE 21 14.64 +/- 5.11 1.335% * 0.0313% (0.18 1.00 0.02 0.02) = 0.001% HG3 PRO 31 - HB2 PHE 21 10.59 +/- 1.21 1.627% * 0.0216% (0.12 1.00 0.02 0.02) = 0.001% HG2 PRO 112 - HB2 PHE 21 13.93 +/- 4.85 1.780% * 0.0193% (0.11 1.00 0.02 0.02) = 0.001% HB3 GLN 102 - HB2 PHE 21 13.29 +/- 1.55 0.863% * 0.0258% (0.15 1.00 0.02 0.02) = 0.000% HD3 LYS+ 63 - HB2 PHE 21 17.20 +/- 2.60 0.479% * 0.0373% (0.21 1.00 0.02 0.02) = 0.000% HB2 GLU- 75 - HB2 PHE 21 16.68 +/- 1.37 0.443% * 0.0349% (0.20 1.00 0.02 0.02) = 0.000% HB3 ARG+ 53 - HB2 PHE 21 12.88 +/- 1.61 0.905% * 0.0128% (0.07 1.00 0.02 0.02) = 0.000% HG3 PRO 116 - HB2 PHE 21 17.58 +/- 6.16 0.739% * 0.0089% (0.05 1.00 0.02 0.02) = 0.000% HB2 PRO 35 - HB2 PHE 21 16.03 +/- 0.87 0.418% * 0.0114% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 3896 (2.73, 1.92, 41.31 ppm): 6 chemical-shift based assignments, quality = 0.949, support = 3.85, residual support = 50.7: * HB3 PHE 21 - HB ILE 29 3.94 +/- 0.84 65.678% * 88.0725% (0.98 4.02 53.48) = 94.478% kept HB3 PHE 21 - HB2 LEU 23 5.58 +/- 0.76 30.238% * 11.1524% (0.49 1.02 3.52) = 5.508% kept HB3 ASP- 115 - HB ILE 29 20.23 +/- 5.94 1.101% * 0.4181% (0.93 0.02 0.02) = 0.008% HB3 ASP- 115 - HB2 LEU 23 19.11 +/- 4.85 1.268% * 0.2093% (0.47 0.02 0.02) = 0.004% HE3 LYS+ 120 - HB ILE 29 25.06 +/- 7.06 0.648% * 0.0984% (0.22 0.02 0.02) = 0.001% HE3 LYS+ 120 - HB2 LEU 23 24.73 +/- 6.78 1.067% * 0.0493% (0.11 0.02 0.02) = 0.001% Distance limit 4.38 A violated in 0 structures by 0.07 A, kept. Peak 3897 (7.81, 4.11, 67.75 ppm): 5 chemical-shift based assignments, quality = 0.234, support = 4.2, residual support = 34.6: * O HN THR 46 - HA THR 46 2.83 +/- 0.05 96.075% * 98.9670% (0.23 10.0 4.20 34.65) = 99.989% kept HN LYS+ 55 - HA THR 46 13.31 +/- 1.54 1.160% * 0.3960% (0.94 1.0 0.02 0.02) = 0.005% HN LYS+ 63 - HA THR 46 10.94 +/- 0.87 1.798% * 0.2088% (0.49 1.0 0.02 0.02) = 0.004% HN ALA 93 - HA THR 46 17.77 +/- 2.43 0.483% * 0.3178% (0.75 1.0 0.02 0.02) = 0.002% HN VAL 87 - HA THR 46 18.86 +/- 2.88 0.484% * 0.1104% (0.26 1.0 0.02 0.02) = 0.001% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 3898 (8.25, 4.11, 67.75 ppm): 8 chemical-shift based assignments, quality = 0.457, support = 0.822, residual support = 2.63: HN SER 49 - HA THR 46 3.33 +/- 0.37 78.585% * 79.7362% (0.46 0.83 2.65) = 99.089% kept HN GLY 58 - HA THR 46 11.89 +/- 2.81 15.470% * 2.5559% (0.61 0.02 0.02) = 0.625% kept HN LEU 67 - HA THR 46 11.34 +/- 1.06 2.142% * 3.0194% (0.72 0.02 0.02) = 0.102% kept HN ASP- 115 - HA THR 46 20.48 +/- 7.26 1.062% * 3.6472% (0.87 0.02 0.02) = 0.061% HN GLU- 12 - HA THR 46 16.71 +/- 2.59 0.879% * 3.4271% (0.81 0.02 0.02) = 0.048% HN LYS+ 81 - HA THR 46 14.70 +/- 1.08 0.963% * 3.0194% (0.72 0.02 0.02) = 0.046% HN THR 106 - HA THR 46 22.30 +/- 3.68 0.364% * 3.8129% (0.91 0.02 0.02) = 0.022% HN ASN 89 - HA THR 46 18.97 +/- 2.41 0.535% * 0.7819% (0.19 0.02 0.02) = 0.007% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 3899 (2.75, 0.95, 23.18 ppm): 2 chemical-shift based assignments, quality = 0.027, support = 3.77, residual support = 23.1: * T HB3 PHE 21 - QG2 VAL 99 2.36 +/- 0.94 99.199% * 99.7927% (0.03 10.00 3.77 23.14) = 99.998% kept HB3 ASP- 115 - QG2 VAL 99 16.67 +/- 4.17 0.801% * 0.2073% (0.06 1.00 0.02 0.02) = 0.002% Distance limit 3.56 A violated in 0 structures by 0.07 A, kept. Peak 3901 (7.34, 1.57, 42.17 ppm): 14 chemical-shift based assignments, quality = 0.859, support = 4.76, residual support = 77.7: QE PHE 34 - HB ILE 19 3.33 +/- 0.31 38.866% * 43.0343% (0.94 5.04 77.72) = 57.384% kept HZ PHE 34 - HB ILE 19 4.44 +/- 0.75 21.005% * 29.7170% (0.94 3.48 77.72) = 21.415% kept * QD PHE 34 - HB ILE 19 4.11 +/- 0.69 23.154% * 26.6435% (0.55 5.32 77.72) = 21.165% kept HN VAL 47 - HB ILE 19 7.25 +/- 0.90 4.860% * 0.0862% (0.47 0.02 0.02) = 0.014% HN ARG+ 84 - HB ILE 19 9.24 +/- 1.28 2.263% * 0.0794% (0.44 0.02 0.02) = 0.006% HZ2 TRP 51 - HB ILE 19 12.40 +/- 1.17 0.929% * 0.1709% (0.94 0.02 0.02) = 0.005% QE PHE 34 - HB3 LEU 90 11.97 +/- 3.51 1.856% * 0.0502% (0.28 0.02 0.02) = 0.003% QD PHE 34 - HB3 LEU 90 11.11 +/- 3.69 3.073% * 0.0294% (0.16 0.02 0.02) = 0.003% HZ PHE 34 - HB3 LEU 90 14.09 +/- 3.86 1.023% * 0.0502% (0.28 0.02 0.02) = 0.002% HN ARG+ 84 - HB3 LEU 90 12.92 +/- 3.50 1.889% * 0.0233% (0.13 0.02 0.02) = 0.002% HE22 GLN 102 - HB ILE 19 16.65 +/- 2.82 0.429% * 0.0310% (0.17 0.02 0.02) = 0.000% HZ2 TRP 51 - HB3 LEU 90 21.95 +/- 3.16 0.179% * 0.0502% (0.28 0.02 0.02) = 0.000% HN VAL 47 - HB3 LEU 90 18.27 +/- 3.56 0.349% * 0.0253% (0.14 0.02 0.02) = 0.000% HE22 GLN 102 - HB3 LEU 90 26.09 +/- 4.50 0.125% * 0.0091% (0.05 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 3902 (3.74, 0.48, 25.58 ppm): 6 chemical-shift based assignments, quality = 0.337, support = 4.5, residual support = 134.7: * HA LEU 43 - QD2 LEU 43 3.39 +/- 0.46 29.328% * 63.1113% (0.56 1.00 5.19 200.30) = 52.853% kept T HB3 SER 69 - QD2 LEU 74 2.88 +/- 1.13 48.151% * 33.9093% (0.08 10.00 3.77 61.81) = 46.623% kept HA LEU 43 - QD2 LEU 74 7.06 +/- 1.38 5.811% * 2.2219% (0.58 1.00 0.18 0.02) = 0.369% kept T HB3 SER 69 - QD2 LEU 43 6.83 +/- 1.79 15.977% * 0.3292% (0.08 10.00 0.02 0.02) = 0.150% kept HD3 PRO 104 - QD2 LEU 74 16.92 +/- 2.84 0.468% * 0.2173% (0.50 1.00 0.02 0.02) = 0.003% HD3 PRO 104 - QD2 LEU 43 17.84 +/- 2.08 0.265% * 0.2110% (0.49 1.00 0.02 0.02) = 0.002% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 3903 (7.34, 3.52, 61.26 ppm): 7 chemical-shift based assignments, quality = 0.515, support = 3.3, residual support = 29.1: * HN VAL 47 - HA LYS+ 44 3.78 +/- 0.33 68.785% * 44.6985% (0.47 3.66 33.49) = 86.729% kept QE PHE 34 - HA LYS+ 44 7.13 +/- 0.70 10.828% * 24.9375% (0.92 1.03 0.23) = 7.617% kept HZ PHE 34 - HA LYS+ 44 8.31 +/- 0.84 7.027% * 15.0546% (0.92 0.62 0.23) = 2.984% kept QD PHE 34 - HA LYS+ 44 8.46 +/- 0.60 6.366% * 14.5125% (0.54 1.02 0.23) = 2.606% kept HZ2 TRP 51 - HA LYS+ 44 10.49 +/- 1.37 3.766% * 0.4841% (0.92 0.02 0.02) = 0.051% HN ARG+ 84 - HA LYS+ 44 15.22 +/- 0.99 1.158% * 0.2249% (0.43 0.02 0.02) = 0.007% HE22 GLN 102 - HA LYS+ 44 13.89 +/- 2.85 2.071% * 0.0878% (0.17 0.02 0.02) = 0.005% Distance limit 4.24 A violated in 0 structures by 0.01 A, kept. Peak 3904 (7.89, 3.52, 61.26 ppm): 4 chemical-shift based assignments, quality = 0.956, support = 5.02, residual support = 66.7: * O HN LYS+ 44 - HA LYS+ 44 2.77 +/- 0.05 98.327% * 99.8195% (0.96 10.0 5.02 66.66) = 99.999% kept HN THR 38 - HA LYS+ 44 12.21 +/- 0.49 1.188% * 0.0375% (0.36 1.0 0.02 0.02) = 0.000% HN LEU 90 - HA LYS+ 44 20.92 +/- 2.34 0.262% * 0.0944% (0.90 1.0 0.02 0.02) = 0.000% HD22 ASN 89 - HA LYS+ 44 21.79 +/- 2.07 0.222% * 0.0486% (0.47 1.0 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 3905 (8.22, 3.52, 61.26 ppm): 10 chemical-shift based assignments, quality = 0.618, support = 5.19, residual support = 23.5: * O HN GLU- 45 - HA LYS+ 44 3.61 +/- 0.03 58.794% * 88.7097% (0.62 10.0 5.35 24.69) = 94.765% kept HN LEU 67 - HA LYS+ 44 5.18 +/- 1.12 27.190% * 10.5390% (0.62 1.0 2.38 2.30) = 5.207% kept HN SER 49 - HA LYS+ 44 7.23 +/- 0.47 7.747% * 0.1230% (0.86 1.0 0.02 0.02) = 0.017% HN GLY 58 - HA LYS+ 44 11.36 +/- 1.62 2.654% * 0.1048% (0.73 1.0 0.02 0.02) = 0.005% HN LYS+ 81 - HA LYS+ 44 13.71 +/- 0.70 1.106% * 0.0887% (0.62 1.0 0.02 0.02) = 0.002% HN VAL 94 - HA LYS+ 44 16.93 +/- 1.68 0.627% * 0.1230% (0.86 1.0 0.02 0.02) = 0.001% HN VAL 105 - HA LYS+ 44 18.33 +/- 2.37 0.600% * 0.1189% (0.83 1.0 0.02 0.02) = 0.001% HN ALA 11 - HA LYS+ 44 20.52 +/- 2.81 0.419% * 0.0996% (0.69 1.0 0.02 0.02) = 0.001% HN GLU- 12 - HA LYS+ 44 19.90 +/- 1.95 0.393% * 0.0721% (0.50 1.0 0.02 0.02) = 0.001% HN THR 106 - HA LYS+ 44 19.39 +/- 2.84 0.471% * 0.0212% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 3906 (1.79, 3.52, 61.29 ppm): 11 chemical-shift based assignments, quality = 0.791, support = 0.02, residual support = 0.02: HG3 LYS+ 63 - HA LYS+ 44 8.97 +/- 2.29 27.377% * 13.2175% (0.88 0.02 0.02) = 33.998% kept HB3 LYS+ 63 - HA LYS+ 44 9.12 +/- 1.59 23.945% * 12.8983% (0.86 0.02 0.02) = 29.018% kept HG3 ARG+ 53 - HA LYS+ 44 16.39 +/- 2.05 5.486% * 11.6709% (0.78 0.02 0.02) = 6.016% kept HB3 GLU- 18 - HA LYS+ 44 14.32 +/- 1.41 7.646% * 7.9106% (0.53 0.02 0.02) = 5.683% kept HB2 ARG+ 84 - HA LYS+ 44 15.43 +/- 1.38 6.576% * 9.0389% (0.60 0.02 0.02) = 5.585% kept HB3 LYS+ 108 - HA LYS+ 44 18.56 +/- 4.15 4.555% * 12.8983% (0.86 0.02 0.02) = 5.521% kept HG2 ARG+ 84 - HA LYS+ 44 15.89 +/- 1.22 6.206% * 8.4748% (0.57 0.02 0.02) = 4.942% kept HG2 PRO 31 - HA LYS+ 44 18.00 +/- 1.52 3.805% * 13.4845% (0.90 0.02 0.02) = 4.821% kept HD3 LYS+ 72 - HA LYS+ 44 15.64 +/- 1.71 6.638% * 3.4841% (0.23 0.02 0.02) = 2.173% kept HB2 GLU- 109 - HA LYS+ 44 20.68 +/- 3.02 2.735% * 4.7662% (0.32 0.02 0.02) = 1.225% kept HG3 LYS+ 108 - HA LYS+ 44 19.18 +/- 4.68 5.032% * 2.1559% (0.14 0.02 0.02) = 1.019% kept Distance limit 4.58 A violated in 18 structures by 3.08 A, eliminated. Peak unassigned. Peak 3907 (1.46, 3.52, 61.29 ppm): 8 chemical-shift based assignments, quality = 0.509, support = 4.0, residual support = 63.8: * O T HB3 LYS+ 44 - HA LYS+ 44 2.55 +/- 0.25 71.945% * 76.1943% (0.49 10.0 10.00 4.11 66.66) = 95.628% kept HG13 ILE 48 - HA LYS+ 44 5.36 +/- 1.21 11.072% * 12.1700% (0.88 1.0 1.00 1.78 0.02) = 2.351% kept HB3 LEU 67 - HA LYS+ 44 6.02 +/- 1.26 10.322% * 11.1565% (0.92 1.0 1.00 1.57 2.30) = 2.009% kept HG2 PRO 59 - HA LYS+ 44 9.61 +/- 2.01 3.719% * 0.1160% (0.75 1.0 1.00 0.02 0.02) = 0.008% HG3 LYS+ 60 - HA LYS+ 44 10.03 +/- 1.44 1.629% * 0.1160% (0.75 1.0 1.00 0.02 0.02) = 0.003% HG3 PRO 52 - HA LYS+ 44 13.52 +/- 0.97 0.533% * 0.1445% (0.93 1.0 1.00 0.02 0.02) = 0.001% QB ALA 70 - HA LYS+ 44 13.13 +/- 0.95 0.625% * 0.0705% (0.45 1.0 1.00 0.02 0.02) = 0.001% HG LEU 90 - HA LYS+ 44 20.93 +/- 3.04 0.156% * 0.0322% (0.21 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 3908 (0.93, 3.52, 61.29 ppm): 14 chemical-shift based assignments, quality = 0.363, support = 2.21, residual support = 8.59: QG2 VAL 62 - HA LYS+ 44 4.63 +/- 2.25 28.579% * 32.0243% (0.45 2.14 1.13) = 46.190% kept QD1 LEU 67 - HA LYS+ 44 4.53 +/- 1.02 22.530% * 24.0810% (0.29 2.54 2.30) = 27.381% kept * QG1 VAL 47 - HA LYS+ 44 4.30 +/- 0.40 25.246% * 17.2530% (0.23 2.25 33.49) = 21.983% kept QG2 VAL 40 - HA LYS+ 44 7.08 +/- 0.66 6.716% * 6.3426% (0.18 1.04 3.35) = 2.150% kept HG12 ILE 68 - HA LYS+ 44 9.81 +/- 1.39 2.588% * 10.9732% (0.93 0.36 0.02) = 1.434% kept QG2 VAL 80 - HA LYS+ 44 10.54 +/- 0.82 1.903% * 5.6274% (0.88 0.19 0.11) = 0.540% kept QG2 VAL 73 - HA LYS+ 44 9.84 +/- 1.11 2.803% * 0.9278% (0.35 0.08 0.02) = 0.131% kept QD1 LEU 17 - HA LYS+ 44 9.20 +/- 2.41 3.659% * 0.5335% (0.81 0.02 0.02) = 0.099% QG2 ILE 29 - HA LYS+ 44 8.98 +/- 0.71 2.831% * 0.2098% (0.32 0.02 0.02) = 0.030% QG2 VAL 105 - HA LYS+ 44 16.38 +/- 2.32 0.689% * 0.5516% (0.84 0.02 0.02) = 0.019% QG1 VAL 105 - HA LYS+ 44 16.03 +/- 2.13 0.665% * 0.5137% (0.78 0.02 0.02) = 0.017% HG3 LYS+ 110 - HA LYS+ 44 19.85 +/- 5.10 0.453% * 0.6096% (0.93 0.02 0.02) = 0.014% HG3 LYS+ 117 - HA LYS+ 44 20.61 +/- 6.12 0.904% * 0.2308% (0.35 0.02 0.02) = 0.011% QG2 VAL 87 - HA LYS+ 44 17.15 +/- 1.73 0.435% * 0.1217% (0.18 0.02 0.02) = 0.003% Distance limit 4.10 A violated in 0 structures by 0.01 A, kept. Peak 3909 (0.09, 3.52, 61.29 ppm): 1 chemical-shift based assignment, quality = 0.208, support = 4.22, residual support = 33.5: * T QG2 VAL 47 - HA LYS+ 44 2.24 +/- 0.50 100.000% *100.0000% (0.21 10.00 4.22 33.49) = 100.000% kept Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 3910 (3.65, 3.52, 61.26 ppm): 1 chemical-shift based assignment, quality = 0.238, support = 0.02, residual support = 0.02: HD2 PRO 112 - HA LYS+ 44 18.29 +/- 3.73 100.000% *100.0000% (0.24 0.02 0.02) = 100.000% kept Distance limit 3.99 A violated in 20 structures by 14.30 A, eliminated. Peak unassigned. Peak 3911 (4.26, 0.90, 24.48 ppm): 21 chemical-shift based assignments, quality = 0.439, support = 3.8, residual support = 13.1: HA ASN 76 - QG2 VAL 40 3.60 +/- 0.99 49.177% * 38.4484% (0.39 3.65 13.30) = 52.339% kept HA GLU- 75 - QG2 VAL 40 4.18 +/- 0.39 31.933% * 52.9818% (0.49 4.03 13.03) = 46.831% kept HA ARG+ 84 - QG2 VAL 40 8.29 +/- 0.56 4.658% * 5.9433% (0.39 0.56 0.02) = 0.766% kept HA VAL 94 - QG2 VAL 40 11.33 +/- 1.44 2.000% * 0.2012% (0.38 0.02 0.02) = 0.011% HA SER 85 - QG2 VAL 40 11.29 +/- 0.90 1.820% * 0.2108% (0.39 0.02 0.02) = 0.011% HA GLU- 64 - QG2 VAL 40 12.55 +/- 1.33 1.410% * 0.2632% (0.49 0.02 0.02) = 0.010% HA VAL 122 - QG2 VAL 40 23.04 +/- 7.22 1.126% * 0.1490% (0.28 0.02 0.02) = 0.005% HA GLU- 56 - QG2 VAL 40 17.45 +/- 2.57 0.617% * 0.2540% (0.47 0.02 0.02) = 0.004% HA PRO 59 - QG2 VAL 40 16.14 +/- 2.00 0.953% * 0.1281% (0.24 0.02 0.02) = 0.003% HA PRO 52 - QG2 VAL 40 16.84 +/- 0.76 0.543% * 0.2108% (0.39 0.02 0.02) = 0.003% HA GLU- 107 - QG2 VAL 40 19.37 +/- 3.34 0.411% * 0.2199% (0.41 0.02 0.02) = 0.002% HA LEU 90 - QG2 VAL 40 16.46 +/- 2.04 0.663% * 0.1281% (0.24 0.02 0.02) = 0.002% HA ALA 11 - QG2 VAL 40 18.92 +/- 2.35 0.415% * 0.1911% (0.36 0.02 0.02) = 0.002% HB3 SER 49 - QG2 VAL 40 13.02 +/- 1.10 1.227% * 0.0617% (0.12 0.02 0.02) = 0.002% HA ASN 119 - QG2 VAL 40 22.62 +/- 6.49 0.325% * 0.2199% (0.41 0.02 0.02) = 0.002% HA LYS+ 108 - QG2 VAL 40 19.51 +/- 3.86 0.523% * 0.0656% (0.12 0.02 0.02) = 0.001% HB3 CYS 121 - QG2 VAL 40 22.92 +/- 7.10 0.419% * 0.0812% (0.15 0.02 0.02) = 0.001% HA THR 106 - QG2 VAL 40 19.30 +/- 2.82 0.488% * 0.0586% (0.11 0.02 0.02) = 0.001% HA CYS 121 - QG2 VAL 40 23.48 +/- 7.15 0.537% * 0.0521% (0.10 0.02 0.02) = 0.001% HA GLU- 10 - QG2 VAL 40 19.10 +/- 1.99 0.379% * 0.0656% (0.12 0.02 0.02) = 0.001% HA GLU- 54 - QG2 VAL 40 19.49 +/- 1.83 0.375% * 0.0656% (0.12 0.02 0.02) = 0.001% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 3912 (3.45, 3.44, 66.58 ppm): 2 diagonal assignments: HA VAL 62 - HA VAL 62 (0.68) kept * HA VAL 40 - HA VAL 40 (0.58) kept Peak 3913 (4.24, 4.23, 55.11 ppm): 1 diagonal assignment: * HA ALA 42 - HA ALA 42 (0.21) kept Peak 3914 (1.56, 4.23, 55.11 ppm): 10 chemical-shift based assignments, quality = 0.195, support = 3.07, residual support = 19.9: * O T QB ALA 42 - HA ALA 42 2.12 +/- 0.02 96.457% * 99.1953% (0.20 10.0 10.00 3.07 19.90) = 99.997% kept HB ILE 19 - HA ALA 42 10.59 +/- 0.53 0.804% * 0.1046% (0.21 1.0 1.00 0.02 0.02) = 0.001% HG LEU 17 - HA ALA 42 12.72 +/- 1.84 0.575% * 0.1067% (0.21 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 60 - HA ALA 42 13.99 +/- 1.45 0.382% * 0.1096% (0.22 1.0 1.00 0.02 0.02) = 0.000% HG13 ILE 29 - HA ALA 42 13.70 +/- 1.43 0.401% * 0.0803% (0.16 1.0 1.00 0.02 0.02) = 0.000% HG12 ILE 29 - HA ALA 42 14.45 +/- 0.96 0.323% * 0.0992% (0.20 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 81 - HA ALA 42 15.39 +/- 0.83 0.262% * 0.1106% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 32 - HA ALA 42 13.24 +/- 1.55 0.467% * 0.0341% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 90 - HA ALA 42 20.28 +/- 3.89 0.155% * 0.0924% (0.18 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 24 - HA ALA 42 17.67 +/- 1.22 0.175% * 0.0671% (0.13 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 3915 (7.97, 3.73, 58.36 ppm): 3 chemical-shift based assignments, quality = 0.788, support = 7.23, residual support = 200.3: * O HN LEU 43 - HA LEU 43 2.75 +/- 0.03 99.177% * 99.9242% (0.79 10.0 7.23 200.30) = 100.000% kept HN LYS+ 72 - HA LEU 43 14.93 +/- 0.91 0.646% * 0.0492% (0.39 1.0 0.02 0.02) = 0.000% HN MET 126 - HA LEU 43 29.70 +/- 9.33 0.177% * 0.0266% (0.21 1.0 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 3916 (7.35, 3.73, 58.36 ppm): 5 chemical-shift based assignments, quality = 0.455, support = 1.71, residual support = 26.9: QE PHE 34 - HA LEU 43 3.45 +/- 0.42 49.780% * 36.5322% (0.53 1.40 26.95) = 56.624% kept HZ PHE 34 - HA LEU 43 5.13 +/- 0.53 17.568% * 40.2186% (0.53 1.54 26.95) = 22.000% kept * QD PHE 34 - HA LEU 43 4.14 +/- 0.56 30.881% * 22.2023% (0.17 2.74 26.95) = 21.348% kept HZ2 TRP 51 - HA LEU 43 12.78 +/- 0.99 1.228% * 0.5234% (0.53 0.02 0.02) = 0.020% HE22 GLN 102 - HA LEU 43 16.88 +/- 2.54 0.543% * 0.5234% (0.53 0.02 0.02) = 0.009% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 3917 (7.35, 0.48, 25.65 ppm): 10 chemical-shift based assignments, quality = 0.158, support = 1.83, residual support = 26.9: * QE PHE 34 - QD2 LEU 43 3.95 +/- 0.58 33.666% * 35.5417% (0.20 1.43 26.95) = 49.850% kept QD PHE 34 - QD2 LEU 43 3.72 +/- 0.49 39.688% * 19.6177% (0.06 2.55 26.95) = 32.438% kept HZ PHE 34 - QD2 LEU 43 5.85 +/- 0.65 10.085% * 41.3951% (0.20 1.66 26.95) = 17.393% kept QE PHE 34 - QD2 LEU 74 8.11 +/- 1.49 4.580% * 0.5685% (0.23 0.02 0.02) = 0.108% kept HZ PHE 34 - QD2 LEU 74 9.88 +/- 1.74 2.515% * 0.5685% (0.23 0.02 0.02) = 0.060% HZ2 TRP 51 - QD2 LEU 74 12.36 +/- 2.30 1.613% * 0.5685% (0.23 0.02 0.02) = 0.038% HE22 GLN 102 - QD2 LEU 74 13.72 +/- 3.05 1.436% * 0.5685% (0.23 0.02 0.02) = 0.034% HZ2 TRP 51 - QD2 LEU 43 11.85 +/- 1.35 1.545% * 0.4977% (0.20 0.02 0.02) = 0.032% QD PHE 34 - QD2 LEU 74 8.32 +/- 1.38 4.059% * 0.1759% (0.07 0.02 0.02) = 0.030% HE22 GLN 102 - QD2 LEU 43 14.61 +/- 2.18 0.813% * 0.4977% (0.20 0.02 0.02) = 0.017% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 3918 (7.80, 2.24, 29.25 ppm): 10 chemical-shift based assignments, quality = 0.72, support = 5.04, residual support = 36.6: * HN THR 46 - HB3 GLU- 45 2.85 +/- 0.31 83.438% * 90.5900% (0.72 5.07 36.89) = 99.149% kept HN THR 46 - HB2 GLU- 50 7.15 +/- 1.41 8.603% * 7.3862% (0.42 0.71 2.32) = 0.834% kept HN LYS+ 55 - HB2 GLU- 50 10.74 +/- 0.96 1.744% * 0.2069% (0.42 0.02 0.02) = 0.005% HN ALA 93 - HB2 GLU- 50 15.95 +/- 2.65 0.779% * 0.2792% (0.56 0.02 0.02) = 0.003% HN LYS+ 55 - HB3 GLU- 45 15.91 +/- 1.66 0.554% * 0.3571% (0.72 0.02 0.02) = 0.003% HN LYS+ 63 - HB3 GLU- 45 9.39 +/- 1.05 2.806% * 0.0666% (0.13 0.02 0.02) = 0.002% HN VAL 87 - HB2 GLU- 50 16.66 +/- 3.73 0.613% * 0.2177% (0.44 0.02 0.02) = 0.002% HN ALA 93 - HB3 GLU- 45 20.30 +/- 2.88 0.276% * 0.4820% (0.98 0.02 0.02) = 0.002% HN VAL 87 - HB3 GLU- 45 21.46 +/- 2.65 0.243% * 0.3758% (0.76 0.02 0.02) = 0.001% HN LYS+ 63 - HB2 GLU- 50 13.32 +/- 1.12 0.944% * 0.0386% (0.08 0.02 0.02) = 0.000% Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 3919 (4.24, 2.24, 29.25 ppm): 32 chemical-shift based assignments, quality = 0.866, support = 2.35, residual support = 17.9: * T HA ALA 42 - HB3 GLU- 45 3.11 +/- 0.50 42.436% * 69.6341% (0.94 10.00 2.45 17.24) = 88.416% kept T HB3 SER 49 - HB2 GLU- 50 4.13 +/- 0.47 20.147% * 14.0301% (0.24 10.00 1.60 26.71) = 8.457% kept T HB3 SER 49 - HB3 GLU- 45 7.22 +/- 1.55 7.780% * 6.7863% (0.41 10.00 0.45 0.83) = 1.580% kept HA SER 49 - HB2 GLU- 50 5.40 +/- 0.52 9.866% * 5.0185% (0.52 1.00 2.62 26.71) = 1.481% kept T HA ALA 42 - HB2 GLU- 50 10.54 +/- 1.60 1.629% * 0.4034% (0.55 10.00 0.02 0.02) = 0.020% T HA GLU- 10 - HB2 GLU- 50 15.17 +/- 3.63 0.568% * 0.4264% (0.58 10.00 0.02 0.02) = 0.007% HA SER 49 - HB3 GLU- 45 8.35 +/- 1.07 3.300% * 0.0660% (0.89 1.00 0.02 0.83) = 0.007% T HA LYS+ 108 - HB2 GLU- 50 17.83 +/- 4.98 0.501% * 0.4264% (0.58 10.00 0.02 0.02) = 0.006% T HA LYS+ 108 - HB3 GLU- 45 22.54 +/- 4.07 0.163% * 0.7361% (0.99 10.00 0.02 0.02) = 0.004% T HA GLU- 12 - HB2 GLU- 50 13.83 +/- 3.06 0.639% * 0.1753% (0.24 10.00 0.02 0.02) = 0.003% T HA GLU- 10 - HB3 GLU- 45 22.35 +/- 2.69 0.135% * 0.7361% (0.99 10.00 0.02 0.02) = 0.003% T HA GLU- 107 - HB2 GLU- 50 18.45 +/- 4.51 0.303% * 0.2414% (0.33 10.00 0.02 0.02) = 0.002% HA PRO 59 - HB2 GLU- 50 13.27 +/- 2.61 1.728% * 0.0382% (0.52 1.00 0.02 0.60) = 0.002% T HA GLU- 107 - HB3 GLU- 45 22.80 +/- 3.15 0.127% * 0.4168% (0.56 10.00 0.02 0.02) = 0.002% T HA GLU- 12 - HB3 GLU- 45 21.53 +/- 2.05 0.146% * 0.3026% (0.41 10.00 0.02 0.02) = 0.001% HA ASN 76 - HB3 GLU- 45 11.75 +/- 1.21 0.917% * 0.0446% (0.60 1.00 0.02 0.02) = 0.001% HA PRO 59 - HB3 GLU- 45 14.43 +/- 2.01 0.560% * 0.0660% (0.89 1.00 0.02 0.02) = 0.001% HA ALA 11 - HB2 GLU- 50 13.78 +/- 4.14 1.217% * 0.0293% (0.40 1.00 0.02 0.02) = 0.001% HA GLU- 54 - HB2 GLU- 50 13.39 +/- 0.68 0.609% * 0.0426% (0.58 1.00 0.02 0.02) = 0.001% HA GLU- 64 - HB3 GLU- 45 12.16 +/- 1.92 1.061% * 0.0184% (0.25 1.00 0.02 0.02) = 0.001% HA GLU- 54 - HB3 GLU- 45 18.54 +/- 1.79 0.245% * 0.0736% (0.99 1.00 0.02 0.02) = 0.001% HA GLU- 56 - HB2 GLU- 50 12.21 +/- 3.22 1.935% * 0.0066% (0.09 1.00 0.02 0.02) = 0.000% HA ASN 119 - HB2 GLU- 50 21.36 +/- 7.80 0.497% * 0.0241% (0.33 1.00 0.02 0.02) = 0.000% HA GLU- 75 - HB3 GLU- 45 14.32 +/- 1.48 0.582% * 0.0205% (0.28 1.00 0.02 0.02) = 0.000% HA GLU- 109 - HB2 GLU- 50 17.78 +/- 4.14 0.384% * 0.0310% (0.42 1.00 0.02 0.02) = 0.000% HA GLU- 56 - HB3 GLU- 45 15.30 +/- 3.98 0.842% * 0.0114% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 11 - HB3 GLU- 45 21.34 +/- 3.03 0.164% * 0.0506% (0.68 1.00 0.02 0.02) = 0.000% HA ASN 76 - HB2 GLU- 50 17.39 +/- 1.81 0.321% * 0.0259% (0.35 1.00 0.02 0.02) = 0.000% HA ASN 119 - HB3 GLU- 45 23.92 +/- 7.04 0.189% * 0.0417% (0.56 1.00 0.02 0.02) = 0.000% HA GLU- 109 - HB3 GLU- 45 22.51 +/- 3.42 0.141% * 0.0535% (0.72 1.00 0.02 0.02) = 0.000% HA GLU- 64 - HB2 GLU- 50 14.71 +/- 2.30 0.590% * 0.0106% (0.14 1.00 0.02 0.02) = 0.000% HA GLU- 75 - HB2 GLU- 50 18.70 +/- 2.06 0.277% * 0.0119% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 3920 (3.86, 2.24, 29.25 ppm): 20 chemical-shift based assignments, quality = 0.918, support = 5.21, residual support = 105.0: * O HA GLU- 45 - HB3 GLU- 45 3.03 +/- 0.07 66.002% * 98.8071% (0.92 10.0 5.22 105.07) = 99.973% kept HA2 GLY 114 - HB2 GLU- 50 17.75 +/- 7.78 9.072% * 0.0619% (0.57 1.0 0.02 0.02) = 0.009% HD3 PRO 35 - HB3 GLU- 45 9.38 +/- 1.78 3.906% * 0.0606% (0.56 1.0 0.02 0.02) = 0.004% HA GLU- 45 - HB2 GLU- 50 8.79 +/- 1.06 3.047% * 0.0572% (0.53 1.0 0.02 0.02) = 0.003% HD3 PRO 35 - HB2 GLU- 50 9.29 +/- 2.07 3.396% * 0.0351% (0.33 1.0 0.02 0.02) = 0.002% HD2 PRO 116 - HB2 GLU- 50 17.75 +/- 7.86 3.482% * 0.0302% (0.28 1.0 0.02 0.02) = 0.002% HB3 SER 27 - HB2 GLU- 50 13.52 +/- 2.68 1.658% * 0.0587% (0.55 1.0 0.02 0.02) = 0.001% HA LYS+ 117 - HB2 GLU- 50 19.70 +/- 8.37 3.794% * 0.0212% (0.20 1.0 0.02 0.02) = 0.001% HB2 SER 85 - HB2 GLU- 50 14.77 +/- 2.82 0.855% * 0.0615% (0.57 1.0 0.02 0.02) = 0.001% HA2 GLY 114 - HB3 GLU- 45 21.24 +/- 6.56 0.396% * 0.1068% (0.99 1.0 0.02 0.02) = 0.001% HB2 SER 85 - HB3 GLU- 45 18.53 +/- 2.19 0.379% * 0.1061% (0.99 1.0 0.02 0.02) = 0.001% HB3 SER 77 - HB3 GLU- 45 17.22 +/- 0.97 0.372% * 0.1068% (0.99 1.0 0.02 0.02) = 0.001% HB3 SER 88 - HB3 GLU- 45 22.60 +/- 3.32 0.288% * 0.1049% (0.98 1.0 0.02 0.02) = 0.000% HB3 SER 88 - HB2 GLU- 50 17.52 +/- 3.44 0.480% * 0.0608% (0.56 1.0 0.02 0.02) = 0.000% HA LYS+ 117 - HB3 GLU- 45 22.09 +/- 7.82 0.791% * 0.0365% (0.34 1.0 0.02 0.02) = 0.000% HD2 PRO 116 - HB3 GLU- 45 21.11 +/- 6.62 0.483% * 0.0521% (0.48 1.0 0.02 0.02) = 0.000% HB3 SER 27 - HB3 GLU- 45 20.58 +/- 1.68 0.236% * 0.1013% (0.94 1.0 0.02 0.02) = 0.000% HD2 PRO 86 - HB2 GLU- 50 15.86 +/- 3.53 0.769% * 0.0255% (0.24 1.0 0.02 0.02) = 0.000% HD2 PRO 86 - HB3 GLU- 45 19.60 +/- 2.66 0.414% * 0.0440% (0.41 1.0 0.02 0.02) = 0.000% HB3 SER 77 - HB2 GLU- 50 22.17 +/- 1.94 0.181% * 0.0619% (0.57 1.0 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 3921 (2.24, 2.24, 29.25 ppm): 2 diagonal assignments: * HB3 GLU- 45 - HB3 GLU- 45 (0.99) kept HB2 GLU- 50 - HB2 GLU- 50 (0.24) kept Peak 3922 (2.04, 2.04, 29.30 ppm): 2 diagonal assignments: * HB2 GLU- 45 - HB2 GLU- 45 (0.66) kept HB3 GLU- 54 - HB3 GLU- 54 (0.12) kept Peak 3923 (3.44, 1.74, 38.80 ppm): 6 chemical-shift based assignments, quality = 0.894, support = 6.34, residual support = 198.8: * O T HA ILE 48 - HB ILE 48 2.97 +/- 0.10 79.899% * 90.3688% (0.89 10.0 10.00 6.44 202.84) = 97.781% kept HA VAL 62 - HB ILE 48 5.83 +/- 1.33 17.283% * 9.4721% (0.95 1.0 1.00 1.97 20.81) = 2.217% kept HA VAL 40 - HB ILE 48 12.00 +/- 0.58 1.246% * 0.0594% (0.59 1.0 1.00 0.02 0.02) = 0.001% HA VAL 80 - HB ILE 48 15.61 +/- 0.57 0.562% * 0.0554% (0.55 1.0 1.00 0.02 0.02) = 0.000% HD3 PRO 31 - HB ILE 48 15.01 +/- 2.12 0.771% * 0.0272% (0.27 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 71 - HB ILE 48 20.88 +/- 1.05 0.239% * 0.0171% (0.17 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 3924 (3.86, 1.74, 38.80 ppm): 10 chemical-shift based assignments, quality = 0.892, support = 2.86, residual support = 25.3: * HA GLU- 45 - HB ILE 48 3.56 +/- 0.47 83.003% * 95.1589% (0.89 2.86 25.31) = 99.902% kept HA2 GLY 114 - HB ILE 48 18.15 +/- 7.12 3.036% * 0.7190% (0.97 0.02 0.02) = 0.028% HD3 PRO 35 - HB ILE 48 12.27 +/- 1.74 3.212% * 0.4080% (0.55 0.02 0.02) = 0.017% HD2 PRO 116 - HB ILE 48 18.18 +/- 7.17 3.375% * 0.3508% (0.47 0.02 0.02) = 0.015% HA LYS+ 117 - HB ILE 48 19.87 +/- 7.85 4.088% * 0.2458% (0.33 0.02 0.02) = 0.013% HB3 SER 27 - HB ILE 48 17.54 +/- 2.30 0.930% * 0.6817% (0.92 0.02 0.02) = 0.008% HB2 SER 85 - HB ILE 48 19.42 +/- 1.76 0.713% * 0.7142% (0.96 0.02 0.02) = 0.006% HB3 SER 88 - HB ILE 48 23.23 +/- 3.00 0.509% * 0.7064% (0.95 0.02 0.02) = 0.005% HB3 SER 77 - HB ILE 48 21.18 +/- 1.21 0.451% * 0.7190% (0.97 0.02 0.02) = 0.004% HD2 PRO 86 - HB ILE 48 20.73 +/- 2.44 0.683% * 0.2963% (0.40 0.02 0.02) = 0.003% Distance limit 4.25 A violated in 0 structures by 0.01 A, kept. Peak 3925 (1.74, 1.74, 38.80 ppm): 1 diagonal assignment: * HB ILE 48 - HB ILE 48 (0.97) kept Peak 3926 (1.49, 1.74, 38.80 ppm): 7 chemical-shift based assignments, quality = 0.732, support = 0.02, residual support = 0.02: HB3 LYS+ 44 - HB ILE 48 7.48 +/- 0.94 48.940% * 21.2355% (0.84 0.02 0.02) = 63.636% kept HD3 LYS+ 108 - HB ILE 48 19.26 +/- 6.15 14.048% * 16.8162% (0.66 0.02 0.02) = 14.465% kept HB3 LEU 67 - HB ILE 48 12.09 +/- 1.15 13.366% * 8.3507% (0.33 0.02 0.02) = 6.834% kept HG3 PRO 52 - HB ILE 48 11.51 +/- 0.54 14.898% * 6.8066% (0.27 0.02 0.02) = 6.209% kept QB ALA 70 - HB ILE 48 18.17 +/- 0.87 3.713% * 21.9553% (0.87 0.02 0.02) = 4.992% kept HB2 LYS+ 72 - HB ILE 48 20.60 +/- 1.37 2.718% * 13.8600% (0.55 0.02 0.02) = 2.307% kept HG3 LYS+ 72 - HB ILE 48 21.63 +/- 1.36 2.316% * 10.9756% (0.43 0.02 0.02) = 1.557% kept Reference assignment not found: HG13 ILE 48 - HB ILE 48 Distance limit 4.26 A violated in 18 structures by 2.89 A, eliminated. Peak unassigned. Peak 3927 (0.73, 1.74, 38.80 ppm): 10 chemical-shift based assignments, quality = 0.686, support = 6.82, residual support = 202.4: * O QG2 ILE 48 - HB ILE 48 2.11 +/- 0.02 83.920% * 96.6831% (0.69 10.0 6.83 202.84) = 99.760% kept QG1 VAL 65 - HB ILE 48 5.83 +/- 1.72 7.483% * 2.4862% (0.22 1.0 1.64 2.47) = 0.229% kept QG2 VAL 65 - HB ILE 48 6.93 +/- 1.31 3.103% * 0.1256% (0.89 1.0 0.02 2.47) = 0.005% HG3 LYS+ 66 - HB ILE 48 10.70 +/- 2.15 1.773% * 0.0935% (0.66 1.0 0.02 0.02) = 0.002% HG3 LYS+ 44 - HB ILE 48 8.56 +/- 0.89 1.502% * 0.0935% (0.66 1.0 0.02 0.02) = 0.002% QG1 VAL 40 - HB ILE 48 10.92 +/- 0.74 0.643% * 0.1334% (0.95 1.0 0.02 0.02) = 0.001% QD1 ILE 68 - HB ILE 48 12.55 +/- 1.21 0.441% * 0.1313% (0.93 1.0 0.02 0.02) = 0.001% HG LEU 74 - HB ILE 48 13.21 +/- 1.56 0.392% * 0.1181% (0.84 1.0 0.02 0.02) = 0.001% QG2 ILE 101 - HB ILE 48 12.67 +/- 2.02 0.540% * 0.0842% (0.60 1.0 0.02 0.02) = 0.001% QG2 THR 96 - HB ILE 48 15.89 +/- 0.73 0.202% * 0.0511% (0.36 1.0 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 3928 (3.44, 0.39, 29.23 ppm): 6 chemical-shift based assignments, quality = 0.892, support = 4.62, residual support = 157.4: * O T HA ILE 48 - HG12 ILE 48 3.22 +/- 0.49 65.448% * 58.6012% (0.88 10.0 10.00 5.72 202.84) = 75.030% kept T HA VAL 62 - HG12 ILE 48 4.75 +/- 1.29 31.153% * 40.9491% (0.93 1.0 10.00 1.32 20.81) = 24.956% kept T HA VAL 40 - HG12 ILE 48 11.94 +/- 1.46 1.783% * 0.3850% (0.58 1.0 10.00 0.02 0.02) = 0.013% HA VAL 80 - HG12 ILE 48 15.87 +/- 1.55 0.692% * 0.0359% (0.54 1.0 1.00 0.02 0.02) = 0.000% HD3 PRO 31 - HG12 ILE 48 16.11 +/- 2.31 0.618% * 0.0177% (0.26 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 71 - HG12 ILE 48 19.92 +/- 1.84 0.306% * 0.0111% (0.17 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 3929 (3.44, 1.46, 29.22 ppm): 6 chemical-shift based assignments, quality = 0.906, support = 5.55, residual support = 197.3: * O T HA ILE 48 - HG13 ILE 48 2.71 +/- 0.42 73.747% * 90.8587% (0.90 10.0 10.00 5.67 202.84) = 96.958% kept HA VAL 62 - HG13 ILE 48 4.59 +/- 0.99 23.391% * 8.9813% (0.96 1.0 1.00 1.86 20.81) = 3.040% kept HA VAL 40 - HG13 ILE 48 11.23 +/- 1.47 1.483% * 0.0597% (0.59 1.0 1.00 0.02 0.02) = 0.001% HA VAL 80 - HG13 ILE 48 15.04 +/- 1.58 0.580% * 0.0557% (0.55 1.0 1.00 0.02 0.02) = 0.000% HD3 PRO 31 - HG13 ILE 48 15.35 +/- 2.03 0.542% * 0.0274% (0.27 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 71 - HG13 ILE 48 19.09 +/- 1.62 0.257% * 0.0172% (0.17 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 3930 (4.24, 4.23, 61.72 ppm): 2 diagonal assignments: * HA SER 49 - HA SER 49 (0.50) kept HA PRO 59 - HA PRO 59 (0.23) kept Peak 3931 (4.25, 4.06, 63.54 ppm): 1 diagonal assignment: HB3 SER 49 - HB3 SER 49 (0.06) kept Reference assignment not found: HA SER 49 - HB3 SER 49 Peak 3932 (4.11, 4.06, 63.54 ppm): 1 diagonal assignment: HB3 SER 49 - HB3 SER 49 (0.15) kept Reference assignment not found: HA THR 46 - HB3 SER 49 Peak 3933 (0.91, 4.06, 63.54 ppm): 52 chemical-shift based assignments, quality = 0.168, support = 1.16, residual support = 0.983: QG1 VAL 47 - HB2 SER 49 7.01 +/- 0.39 5.958% * 24.3039% (0.28 1.11 0.54) = 25.829% kept QG2 VAL 87 - HB3 SER 85 6.12 +/- 1.59 11.291% * 12.6325% (0.13 1.21 1.72) = 25.442% kept QG1 VAL 47 - HB3 SER 49 6.71 +/- 0.46 7.012% * 13.2820% (0.12 1.39 0.54) = 16.612% kept QD1 LEU 17 - HB3 SER 85 7.48 +/- 1.91 7.355% * 12.1866% (0.09 1.72 1.91) = 15.987% kept HG3 LYS+ 117 - HB2 SER 49 19.65 +/- 8.63 1.943% * 12.2414% (0.34 0.46 0.02) = 4.244% kept QG2 VAL 62 - HB2 SER 49 7.60 +/- 1.36 5.558% * 2.9307% (0.05 0.68 0.18) = 2.905% kept QG2 VAL 80 - HB3 SER 85 8.49 +/- 1.15 3.091% * 4.6921% (0.20 0.30 0.02) = 2.587% kept HG3 LYS+ 117 - HB3 SER 49 19.31 +/- 8.70 4.140% * 3.4313% (0.15 0.29 0.02) = 2.534% kept QG2 VAL 62 - HB3 SER 49 8.14 +/- 1.16 4.076% * 1.1432% (0.02 0.61 0.18) = 0.831% kept QD1 LEU 17 - HB2 SER 49 9.58 +/- 2.30 3.369% * 1.0891% (0.17 0.08 0.02) = 0.654% kept QD1 LEU 17 - HB3 SER 49 8.49 +/- 2.41 5.544% * 0.4770% (0.07 0.08 0.02) = 0.472% kept QG2 VAL 80 - HA VAL 125 25.86 +/-10.40 1.935% * 0.5463% (0.35 0.02 0.02) = 0.189% kept QD1 LEU 67 - HB2 SER 49 11.07 +/- 1.38 1.967% * 0.4861% (0.31 0.02 0.02) = 0.171% kept HG3 LYS+ 110 - HB3 SER 85 22.89 +/- 8.06 2.226% * 0.2753% (0.17 0.02 0.02) = 0.109% kept HG3 LYS+ 117 - HA VAL 125 17.47 +/- 3.69 1.146% * 0.5088% (0.32 0.02 0.02) = 0.104% kept QG2 VAL 80 - HB2 SER 49 13.20 +/- 1.63 0.983% * 0.5704% (0.36 0.02 0.02) = 0.100% kept QG1 VAL 80 - HB3 SER 85 8.62 +/- 1.87 5.481% * 0.0956% (0.06 0.02 0.02) = 0.093% QD1 LEU 67 - HB3 SER 49 10.73 +/- 1.05 1.815% * 0.2129% (0.13 0.02 0.02) = 0.069% QD1 LEU 67 - HB3 SER 85 11.18 +/- 1.42 1.414% * 0.2628% (0.17 0.02 0.02) = 0.066% QG2 VAL 105 - HA VAL 125 20.81 +/- 5.21 1.284% * 0.2731% (0.17 0.02 0.02) = 0.063% QG2 VAL 40 - HB3 SER 85 11.01 +/- 1.27 1.582% * 0.2086% (0.13 0.02 0.02) = 0.059% QG2 VAL 40 - HB2 SER 49 13.42 +/- 1.08 0.819% * 0.3858% (0.24 0.02 0.02) = 0.056% QG2 VAL 80 - HB3 SER 49 12.46 +/- 1.76 1.226% * 0.2498% (0.16 0.02 0.02) = 0.055% HG3 LYS+ 110 - HB2 SER 49 20.77 +/- 5.30 0.541% * 0.5093% (0.32 0.02 0.02) = 0.049% QG1 VAL 47 - HB3 SER 85 12.29 +/- 1.25 1.154% * 0.2362% (0.15 0.02 0.02) = 0.049% QG1 VAL 47 - HA VAL 125 21.56 +/- 6.91 0.628% * 0.4184% (0.27 0.02 0.02) = 0.047% QG1 VAL 80 - HB2 SER 49 11.61 +/- 1.43 1.463% * 0.1768% (0.11 0.02 0.02) = 0.046% HG3 LYS+ 110 - HA VAL 125 21.02 +/- 5.41 0.522% * 0.4878% (0.31 0.02 0.02) = 0.045% QG2 VAL 87 - HB2 SER 49 17.32 +/- 2.83 0.502% * 0.3858% (0.24 0.02 0.02) = 0.035% QG2 VAL 40 - HA VAL 125 26.46 +/- 8.76 0.524% * 0.3695% (0.23 0.02 0.02) = 0.035% HG12 ILE 68 - HB2 SER 49 17.94 +/- 1.73 0.398% * 0.4619% (0.29 0.02 0.02) = 0.033% QD1 LEU 67 - HA VAL 125 24.02 +/- 7.47 0.371% * 0.4656% (0.29 0.02 0.02) = 0.031% QG2 VAL 87 - HA VAL 125 23.81 +/- 9.79 0.453% * 0.3695% (0.23 0.02 0.02) = 0.030% QG2 VAL 40 - HB3 SER 49 13.02 +/- 1.10 0.904% * 0.1690% (0.11 0.02 0.02) = 0.027% QG1 VAL 105 - HA VAL 125 20.73 +/- 5.09 0.666% * 0.2286% (0.14 0.02 0.02) = 0.027% HG12 ILE 68 - HB3 SER 85 15.44 +/- 1.98 0.609% * 0.2497% (0.16 0.02 0.02) = 0.027% HG3 LYS+ 117 - HB3 SER 85 23.26 +/-10.56 0.520% * 0.2872% (0.18 0.02 0.02) = 0.027% QD1 LEU 17 - HA VAL 125 22.20 +/- 7.53 0.587% * 0.2504% (0.16 0.02 0.02) = 0.026% QG1 VAL 80 - HB3 SER 49 10.92 +/- 1.54 1.847% * 0.0775% (0.05 0.02 0.02) = 0.026% HG3 LYS+ 110 - HB3 SER 49 20.24 +/- 5.29 0.624% * 0.2231% (0.14 0.02 0.02) = 0.025% QG1 VAL 105 - HB3 SER 85 19.09 +/- 5.01 1.067% * 0.1291% (0.08 0.02 0.02) = 0.025% QG1 VAL 80 - HA VAL 125 25.11 +/- 9.38 0.797% * 0.1694% (0.11 0.02 0.02) = 0.024% QG2 VAL 105 - HB2 SER 49 18.55 +/- 3.26 0.470% * 0.2852% (0.18 0.02 0.02) = 0.024% QG1 VAL 105 - HB2 SER 49 18.30 +/- 3.18 0.471% * 0.2387% (0.15 0.02 0.02) = 0.020% QG2 VAL 87 - HB3 SER 49 16.32 +/- 2.89 0.617% * 0.1690% (0.11 0.02 0.02) = 0.019% QG2 VAL 105 - HB3 SER 85 19.32 +/- 4.91 0.658% * 0.1542% (0.10 0.02 0.02) = 0.018% HG12 ILE 68 - HB3 SER 49 17.62 +/- 1.48 0.393% * 0.2023% (0.13 0.02 0.02) = 0.014% HG12 ILE 68 - HA VAL 125 29.83 +/- 8.20 0.165% * 0.4424% (0.28 0.02 0.02) = 0.013% QG2 VAL 105 - HB3 SER 49 18.29 +/- 2.94 0.479% * 0.1249% (0.08 0.02 0.02) = 0.011% QG1 VAL 105 - HB3 SER 49 18.05 +/- 2.78 0.467% * 0.1045% (0.07 0.02 0.02) = 0.009% QG2 VAL 62 - HA VAL 125 24.57 +/- 6.40 0.483% * 0.0824% (0.05 0.02 0.02) = 0.007% QG2 VAL 62 - HB3 SER 85 17.44 +/- 2.79 0.409% * 0.0465% (0.03 0.02 0.02) = 0.003% Distance limit 4.19 A violated in 0 structures by 0.38 A, kept. Not enough quality. Peak unassigned. Peak 3934 (8.77, 2.34, 36.71 ppm): 8 chemical-shift based assignments, quality = 0.467, support = 1.16, residual support = 1.17: HN VAL 62 - HG3 GLU- 56 12.58 +/- 4.59 21.329% * 91.1637% (0.47 1.20 1.21) = 96.986% kept HN PHE 34 - HG3 GLU- 56 19.95 +/- 4.22 9.525% * 2.1477% (0.66 0.02 0.02) = 1.020% kept HN THR 95 - HG3 GLU- 56 20.60 +/- 2.67 3.448% * 2.8862% (0.88 0.02 0.02) = 0.496% kept HN PHE 34 - HG3 GLU- 50 9.68 +/- 2.21 27.670% * 0.3393% (0.10 0.02 0.02) = 0.468% kept HN SER 69 - HG3 GLU- 56 21.28 +/- 2.95 3.762% * 2.3894% (0.73 0.02 0.02) = 0.448% kept HN THR 95 - HG3 GLU- 50 12.52 +/- 2.13 12.896% * 0.4559% (0.14 0.02 0.02) = 0.293% kept HN VAL 62 - HG3 GLU- 50 12.19 +/- 1.90 16.829% * 0.2404% (0.07 0.02 0.02) = 0.202% kept HN SER 69 - HG3 GLU- 50 17.93 +/- 2.18 4.542% * 0.3774% (0.12 0.02 0.02) = 0.086% Reference assignment not found: HN GLU- 56 - HG3 GLU- 56 Distance limit 3.67 A violated in 18 structures by 3.94 A, eliminated. Peak unassigned. Peak 3935 (3.83, 0.95, 22.15 ppm): 12 chemical-shift based assignments, quality = 0.274, support = 0.02, residual support = 0.02: HB3 SER 41 - QG2 VAL 62 8.28 +/- 2.55 36.282% * 5.0657% (0.17 0.02 0.02) = 27.043% kept HD3 PRO 116 - QG2 VAL 62 16.85 +/- 5.64 9.887% * 10.6884% (0.37 0.02 0.02) = 15.549% kept HB3 SER 41 - QG2 VAL 73 11.47 +/- 1.12 14.980% * 5.1230% (0.18 0.02 0.02) = 11.292% kept HA LYS+ 117 - QG2 VAL 62 18.12 +/- 6.30 8.258% * 8.9476% (0.31 0.02 0.02) = 10.872% kept HD3 PRO 86 - QG2 VAL 73 17.58 +/- 1.86 5.642% * 9.9783% (0.34 0.02 0.02) = 8.283% kept HA2 GLY 92 - QG2 VAL 73 21.54 +/- 2.20 2.665% * 12.2146% (0.42 0.02 0.02) = 4.790% kept HD3 PRO 86 - QG2 VAL 62 19.05 +/- 2.86 3.158% * 9.8666% (0.34 0.02 0.02) = 4.584% kept HD3 PRO 116 - QG2 VAL 73 21.43 +/- 4.15 2.794% * 10.8093% (0.37 0.02 0.02) = 4.444% kept HA2 GLY 92 - QG2 VAL 62 21.45 +/- 2.61 2.296% * 12.0779% (0.42 0.02 0.02) = 4.081% kept HA LYS+ 117 - QG2 VAL 73 23.09 +/- 4.76 3.062% * 9.0488% (0.31 0.02 0.02) = 4.076% kept HD3 PRO 112 - QG2 VAL 62 15.80 +/- 3.55 6.453% * 3.0725% (0.11 0.02 0.02) = 2.917% kept HD3 PRO 112 - QG2 VAL 73 18.44 +/- 4.43 4.523% * 3.1073% (0.11 0.02 0.02) = 2.068% kept Distance limit 3.35 A violated in 19 structures by 4.01 A, eliminated. Peak unassigned. Peak 3936 (1.97, 1.97, 31.80 ppm): 3 diagonal assignments: * HB VAL 73 - HB VAL 73 (0.97) kept HB2 PRO 86 - HB2 PRO 86 (0.12) kept HB2 GLU- 75 - HB2 GLU- 75 (0.07) kept Peak 3937 (3.83, 1.97, 31.80 ppm): 27 chemical-shift based assignments, quality = 0.0921, support = 3.85, residual support = 29.7: O HD3 PRO 86 - HB2 PRO 86 3.92 +/- 0.20 32.467% * 88.3964% (0.09 10.0 3.90 30.28) = 98.157% kept HB2 SER 85 - HB2 PRO 86 6.55 +/- 0.53 7.227% * 3.6574% (0.03 1.0 2.54 1.41) = 0.904% kept HB3 SER 88 - HB2 PRO 86 7.25 +/- 1.43 7.952% * 1.9164% (0.03 1.0 1.18 0.02) = 0.521% kept HB3 SER 77 - HB2 GLU- 75 4.75 +/- 1.54 26.416% * 0.3271% (0.07 1.0 0.10 0.02) = 0.296% kept HA2 GLY 92 - HB2 PRO 86 8.56 +/- 3.46 11.113% * 0.1264% (0.13 1.0 0.02 0.02) = 0.048% HD3 PRO 116 - HB2 PRO 86 23.60 +/-10.63 2.797% * 0.1001% (0.11 1.0 0.02 0.02) = 0.010% HA LYS+ 117 - HB2 PRO 86 24.86 +/-11.73 2.080% * 0.1307% (0.14 1.0 0.02 0.02) = 0.009% HB3 SER 77 - HB VAL 73 11.82 +/- 1.19 1.327% * 0.1621% (0.17 1.0 0.02 0.02) = 0.007% HB3 SER 41 - HB VAL 73 13.64 +/- 0.91 0.825% * 0.2308% (0.24 1.0 0.02 0.02) = 0.007% HB3 SER 41 - HB2 GLU- 75 10.63 +/- 1.10 1.834% * 0.0948% (0.10 1.0 0.02 0.02) = 0.006% HD3 PRO 86 - HB VAL 73 20.56 +/- 2.11 0.258% * 0.5613% (0.59 1.0 0.02 0.02) = 0.005% HA LYS+ 117 - HB VAL 73 26.74 +/- 5.08 0.155% * 0.8300% (0.87 1.0 0.02 0.02) = 0.004% HA2 GLY 92 - HB VAL 73 25.33 +/- 2.35 0.147% * 0.8028% (0.85 1.0 0.02 0.02) = 0.004% HD3 PRO 116 - HB VAL 73 24.74 +/- 4.43 0.173% * 0.6357% (0.67 1.0 0.02 0.02) = 0.004% HD3 PRO 86 - HB2 GLU- 75 18.45 +/- 2.23 0.379% * 0.2306% (0.24 1.0 0.02 0.02) = 0.003% HB2 SER 85 - HB VAL 73 18.08 +/- 2.31 0.439% * 0.1832% (0.19 1.0 0.02 0.02) = 0.003% HA2 GLY 92 - HB2 GLU- 75 23.05 +/- 2.87 0.198% * 0.3298% (0.35 1.0 0.02 0.02) = 0.002% HA LYS+ 117 - HB2 GLU- 75 29.14 +/- 7.11 0.170% * 0.3410% (0.36 1.0 0.02 0.02) = 0.002% HA2 GLY 114 - HB2 PRO 86 24.41 +/- 9.86 2.154% * 0.0255% (0.03 1.0 0.02 0.02) = 0.002% HB2 SER 85 - HB2 GLU- 75 16.44 +/- 2.61 0.618% * 0.0752% (0.08 1.0 0.02 0.02) = 0.002% HA2 GLY 114 - HB VAL 73 24.00 +/- 5.22 0.233% * 0.1621% (0.17 1.0 0.02 0.02) = 0.001% HD3 PRO 116 - HB2 GLU- 75 27.75 +/- 5.67 0.128% * 0.2612% (0.28 1.0 0.02 0.02) = 0.001% HB3 SER 88 - HB VAL 73 25.67 +/- 3.20 0.149% * 0.2060% (0.22 1.0 0.02 0.02) = 0.001% HB3 SER 88 - HB2 GLU- 75 23.70 +/- 2.95 0.183% * 0.0847% (0.09 1.0 0.02 0.02) = 0.001% HB3 SER 41 - HB2 PRO 86 20.90 +/- 2.47 0.263% * 0.0363% (0.04 1.0 0.02 0.02) = 0.000% HA2 GLY 114 - HB2 GLU- 75 27.56 +/- 5.76 0.118% * 0.0666% (0.07 1.0 0.02 0.02) = 0.000% HB3 SER 77 - HB2 PRO 86 21.80 +/- 1.13 0.198% * 0.0255% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.03 A, kept. Peak 3938 (4.19, 1.97, 31.80 ppm): 18 chemical-shift based assignments, quality = 0.845, support = 2.73, residual support = 41.1: * O T HA VAL 73 - HB VAL 73 2.56 +/- 0.30 85.205% * 96.2571% (0.85 10.0 10.00 2.73 41.14) = 99.961% kept T HA VAL 65 - HB VAL 73 10.53 +/- 1.64 1.438% * 1.0244% (0.90 1.0 10.00 0.02 0.02) = 0.018% T HA ASP- 82 - HB2 GLU- 75 9.25 +/- 1.96 2.726% * 0.2044% (0.18 1.0 10.00 0.02 0.02) = 0.007% T HA ASP- 82 - HB VAL 73 14.51 +/- 1.89 0.902% * 0.4975% (0.44 1.0 10.00 0.02 0.02) = 0.005% T HB3 SER 49 - HB VAL 73 19.64 +/- 1.41 0.226% * 0.9391% (0.82 1.0 10.00 0.02 0.02) = 0.003% HA VAL 73 - HB2 GLU- 75 7.64 +/- 0.93 4.921% * 0.0395% (0.35 1.0 1.00 0.02 0.15) = 0.002% T HA VAL 105 - HB VAL 73 19.54 +/- 2.67 0.240% * 0.3085% (0.27 1.0 10.00 0.02 0.02) = 0.001% T HA ASP- 82 - HB2 PRO 86 12.98 +/- 1.34 0.848% * 0.0783% (0.07 1.0 10.00 0.02 0.02) = 0.001% T HB3 SER 49 - HB2 PRO 86 18.78 +/- 4.44 0.429% * 0.1479% (0.13 1.0 10.00 0.02 0.02) = 0.001% HA VAL 65 - HB2 GLU- 75 15.05 +/- 2.20 1.274% * 0.0421% (0.37 1.0 1.00 0.02 0.02) = 0.001% T HA VAL 73 - HB2 PRO 86 20.02 +/- 1.35 0.204% * 0.1516% (0.13 1.0 10.00 0.02 0.02) = 0.000% T HA VAL 65 - HB2 PRO 86 22.26 +/- 3.09 0.168% * 0.1613% (0.14 1.0 10.00 0.02 0.02) = 0.000% T HA VAL 105 - HB2 PRO 86 25.20 +/- 5.98 0.281% * 0.0486% (0.04 1.0 10.00 0.02 0.02) = 0.000% HB THR 106 - HB VAL 73 20.33 +/- 4.09 0.299% * 0.0309% (0.27 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 49 - HB2 GLU- 75 19.99 +/- 1.60 0.238% * 0.0386% (0.34 1.0 1.00 0.02 0.02) = 0.000% HB THR 106 - HB2 PRO 86 24.81 +/- 6.71 0.370% * 0.0049% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB THR 106 - HB2 GLU- 75 25.99 +/- 4.25 0.124% * 0.0127% (0.11 1.0 1.00 0.02 0.02) = 0.000% HA VAL 105 - HB2 GLU- 75 25.49 +/- 2.52 0.107% * 0.0127% (0.11 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 3939 (4.45, 1.97, 31.80 ppm): 24 chemical-shift based assignments, quality = 0.112, support = 2.14, residual support = 4.11: HA LYS+ 32 - HB2 PRO 86 11.10 +/- 6.48 24.265% * 33.5808% (0.02 2.74 5.26) = 78.094% kept HA ILE 100 - HB VAL 73 10.05 +/- 2.44 17.763% * 4.5266% (0.44 0.02 0.02) = 7.706% kept HA GLN 102 - HB VAL 73 14.86 +/- 2.85 6.055% * 4.5266% (0.44 0.02 0.02) = 2.627% kept HA MET 118 - HB2 PRO 86 25.06 +/-12.11 12.600% * 1.5899% (0.15 0.02 0.02) = 1.920% kept HA GLU- 50 - HB VAL 73 20.49 +/- 1.36 1.922% * 9.5509% (0.92 0.02 0.02) = 1.759% kept HB THR 24 - HB VAL 73 18.69 +/- 2.27 2.698% * 4.9145% (0.47 0.02 0.02) = 1.271% kept HA LYS+ 111 - HB VAL 73 22.41 +/- 5.09 2.601% * 4.5266% (0.44 0.02 0.02) = 1.128% kept HA MET 118 - HB VAL 73 28.12 +/- 4.27 0.961% * 10.0966% (0.97 0.02 0.02) = 0.930% kept HA ILE 100 - HB2 GLU- 75 15.77 +/- 2.07 3.789% * 1.8597% (0.18 0.02 0.02) = 0.675% kept HA GLU- 50 - HB2 GLU- 75 21.54 +/- 1.65 1.612% * 3.9240% (0.38 0.02 0.02) = 0.606% kept HA MET 118 - HB2 GLU- 75 30.62 +/- 6.32 1.371% * 4.1482% (0.40 0.02 0.02) = 0.545% kept HA GLU- 50 - HB2 PRO 86 17.27 +/- 4.59 3.147% * 1.5040% (0.15 0.02 0.02) = 0.454% kept HA MET 126 - HB VAL 73 34.37 +/- 9.72 1.309% * 2.8072% (0.27 0.02 0.02) = 0.352% kept HA LYS+ 111 - HB2 PRO 86 24.15 +/- 6.80 5.005% * 0.7128% (0.07 0.02 0.02) = 0.342% kept HA GLN 102 - HB2 GLU- 75 21.15 +/- 1.83 1.680% * 1.8597% (0.18 0.02 0.02) = 0.300% kept HA LYS+ 111 - HB2 GLU- 75 26.73 +/- 4.40 1.290% * 1.8597% (0.18 0.02 0.02) = 0.230% kept HB THR 24 - HB2 GLU- 75 23.93 +/- 1.90 1.178% * 2.0191% (0.19 0.02 0.02) = 0.228% kept HA LYS+ 32 - HB VAL 73 23.35 +/- 1.97 1.325% * 1.5578% (0.15 0.02 0.02) = 0.198% kept HA ILE 100 - HB2 PRO 86 20.75 +/- 1.52 2.088% * 0.7128% (0.07 0.02 0.02) = 0.143% kept HA GLN 102 - HB2 PRO 86 24.01 +/- 2.60 1.937% * 0.7128% (0.07 0.02 0.02) = 0.132% kept HB THR 24 - HB2 PRO 86 21.94 +/- 2.23 1.536% * 0.7739% (0.07 0.02 0.02) = 0.114% kept HA LYS+ 32 - HB2 GLU- 75 22.25 +/- 1.67 1.524% * 0.6400% (0.06 0.02 0.02) = 0.094% HA MET 126 - HB2 GLU- 75 36.86 +/-11.32 0.771% * 1.1533% (0.11 0.02 0.02) = 0.085% HA MET 126 - HB2 PRO 86 30.50 +/-12.35 1.573% * 0.4421% (0.04 0.02 0.02) = 0.067% Distance limit 3.63 A violated in 16 structures by 3.16 A, eliminated. Peak unassigned. Peak 3940 (0.48, 0.48, 25.61 ppm): 2 diagonal assignments: * QD2 LEU 43 - QD2 LEU 43 (0.46) kept QD2 LEU 74 - QD2 LEU 74 (0.25) kept Peak 3941 (1.63, 1.62, 25.80 ppm): 1 diagonal assignment: * HG LEU 43 - HG LEU 43 (0.72) kept Peak 3943 (7.05, 0.48, 25.65 ppm): 4 chemical-shift based assignments, quality = 0.376, support = 2.58, residual support = 25.6: T QD TYR 83 - QD2 LEU 74 4.04 +/- 1.57 30.840% * 83.3643% (0.40 10.00 2.00 21.52) = 82.382% kept * QE PHE 21 - QD2 LEU 43 3.43 +/- 0.92 33.611% * 15.8399% (0.28 1.00 5.48 46.01) = 17.060% kept T QD TYR 83 - QD2 LEU 43 3.99 +/- 0.81 22.737% * 0.7297% (0.35 10.00 0.02 0.02) = 0.532% kept QE PHE 21 - QD2 LEU 74 5.55 +/- 1.17 12.813% * 0.0660% (0.31 1.00 0.02 0.02) = 0.027% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 3944 (6.87, 0.48, 25.65 ppm): 8 chemical-shift based assignments, quality = 0.21, support = 3.09, residual support = 45.8: * HZ PHE 21 - QD2 LEU 43 3.34 +/- 0.76 52.538% * 32.7043% (0.16 2.97 46.01) = 61.385% kept QD PHE 21 - QD2 LEU 43 5.11 +/- 0.92 16.424% * 65.2011% (0.29 3.31 46.01) = 38.259% kept HZ PHE 21 - QD2 LEU 74 6.01 +/- 1.42 18.596% * 0.2520% (0.18 0.02 0.02) = 0.167% kept QD PHE 21 - QD2 LEU 74 6.85 +/- 1.05 9.847% * 0.4500% (0.33 0.02 0.02) = 0.158% kept HD21 ASN 119 - QD2 LEU 43 20.84 +/- 7.74 0.712% * 0.4654% (0.34 0.02 0.02) = 0.012% HD21 ASN 119 - QD2 LEU 74 22.63 +/- 7.51 0.478% * 0.5316% (0.39 0.02 0.02) = 0.009% HD22 ASN 15 - QD2 LEU 43 13.82 +/- 1.49 0.910% * 0.1846% (0.14 0.02 0.02) = 0.006% HD22 ASN 15 - QD2 LEU 74 17.46 +/- 2.12 0.496% * 0.2109% (0.15 0.02 0.02) = 0.004% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 3945 (-0.10, 0.48, 25.61 ppm): 2 chemical-shift based assignments, quality = 0.428, support = 5.51, residual support = 199.0: * O T QD1 LEU 43 - QD2 LEU 43 2.08 +/- 0.04 94.015% * 90.8914% (0.43 10.0 10.00 5.54 200.30) = 99.366% kept T QD1 LEU 43 - QD2 LEU 74 5.82 +/- 1.19 5.985% * 9.1086% (0.48 1.0 10.00 0.18 0.02) = 0.634% kept Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 3946 (4.53, 1.10, 22.36 ppm): 5 chemical-shift based assignments, quality = 0.16, support = 3.31, residual support = 31.5: * O HB THR 79 - QG2 THR 79 2.15 +/- 0.01 97.882% * 99.1725% (0.16 10.0 3.31 31.48) = 99.995% kept HB THR 46 - QG2 THR 79 9.32 +/- 1.05 1.353% * 0.2787% (0.45 1.0 0.02 0.02) = 0.004% HA LEU 17 - QG2 THR 79 12.46 +/- 1.24 0.553% * 0.1096% (0.18 1.0 0.02 0.02) = 0.001% HA LYS+ 55 - QG2 THR 79 20.58 +/- 2.46 0.133% * 0.1819% (0.29 1.0 0.02 0.02) = 0.000% HA ALA 103 - QG2 THR 79 23.31 +/- 1.01 0.079% * 0.2573% (0.42 1.0 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 3947 (5.36, 1.10, 22.36 ppm): 1 chemical-shift based assignment, quality = 0.479, support = 3.48, residual support = 31.5: * O T HA THR 79 - QG2 THR 79 2.08 +/- 0.07 100.000% *100.0000% (0.48 10.0 10.00 3.48 31.48) = 100.000% kept Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 3948 (1.10, 1.10, 22.36 ppm): 1 diagonal assignment: * QG2 THR 79 - QG2 THR 79 (0.52) kept Peak 3949 (9.31, 1.73, 41.57 ppm): 2 chemical-shift based assignments, quality = 0.291, support = 6.73, residual support = 144.2: * O HN LEU 23 - HB3 LEU 23 3.21 +/- 0.57 83.234% * 76.0734% (0.27 10.0 6.99 152.45) = 94.042% kept HN ILE 29 - HB3 LEU 23 6.03 +/- 1.11 16.766% * 23.9266% (0.63 1.0 2.67 13.33) = 5.958% kept Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 3950 (1.93, 1.93, 41.56 ppm): 2 diagonal assignments: * HB2 LEU 23 - HB2 LEU 23 (0.85) kept HB ILE 29 - HB ILE 29 (0.36) kept Peak 3951 (2.65, 2.65, 41.23 ppm): 2 diagonal assignments: * HB3 ASP- 82 - HB3 ASP- 82 (0.98) kept HB3 ASP- 36 - HB3 ASP- 36 (0.25) kept Peak 3952 (3.70, 3.54, 65.47 ppm): 3 chemical-shift based assignments, quality = 0.702, support = 2.0, residual support = 24.0: * O T HB3 SER 69 - HB2 SER 69 1.75 +/- 0.00 99.431% * 99.7785% (0.70 10.0 10.00 2.00 24.04) = 99.999% kept HA LYS+ 81 - HB2 SER 69 11.80 +/- 2.09 0.444% * 0.1113% (0.78 1.0 1.00 0.02 0.02) = 0.000% HB2 TRP 51 - HB2 SER 69 16.87 +/- 1.70 0.126% * 0.1103% (0.78 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 3953 (0.46, -0.04, 22.27 ppm): 2 chemical-shift based assignments, quality = 0.878, support = 5.85, residual support = 187.5: * O QD2 LEU 74 - QD1 LEU 74 2.06 +/- 0.05 77.235% * 99.9274% (0.88 10.0 5.85 187.54) = 99.979% kept QD2 LEU 43 - QD1 LEU 74 4.41 +/- 1.29 22.765% * 0.0726% (0.64 1.0 0.02 0.02) = 0.021% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 3954 (0.73, -0.04, 22.27 ppm): 10 chemical-shift based assignments, quality = 0.814, support = 5.48, residual support = 173.3: * O HG LEU 74 - QD1 LEU 74 2.11 +/- 0.02 60.488% * 65.6008% (0.81 10.0 5.62 187.54) = 91.109% kept QG1 VAL 40 - QD1 LEU 74 3.85 +/- 0.71 17.315% * 15.6727% (0.91 1.0 4.23 38.50) = 6.231% kept QD1 ILE 68 - QD1 LEU 74 4.74 +/- 0.85 7.515% * 14.3913% (0.90 1.0 3.94 1.76) = 2.483% kept HG3 LYS+ 66 - QD1 LEU 74 7.48 +/- 1.08 1.745% * 4.0677% (0.64 1.0 1.57 1.25) = 0.163% kept HG3 LYS+ 44 - QD1 LEU 74 6.55 +/- 1.87 5.167% * 0.0519% (0.64 1.0 0.02 0.02) = 0.006% QG2 VAL 65 - QD1 LEU 74 8.13 +/- 1.25 2.134% * 0.0698% (0.86 1.0 0.02 0.02) = 0.003% QG2 THR 96 - QD1 LEU 74 6.45 +/- 1.42 3.275% * 0.0284% (0.35 1.0 0.02 0.02) = 0.002% QG2 ILE 101 - QD1 LEU 74 9.60 +/- 1.06 0.747% * 0.0468% (0.57 1.0 0.02 0.02) = 0.001% QG2 ILE 48 - QD1 LEU 74 11.31 +/- 1.20 0.435% * 0.0537% (0.66 1.0 0.02 0.02) = 0.001% QG1 VAL 65 - QD1 LEU 74 8.51 +/- 1.20 1.179% * 0.0168% (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 3955 (1.28, 1.28, 41.97 ppm): 1 diagonal assignment: * HB3 LEU 74 - HB3 LEU 74 (0.64) kept Peak 3956 (0.91, 1.28, 41.97 ppm): 13 chemical-shift based assignments, quality = 0.667, support = 4.05, residual support = 33.2: QG2 VAL 40 - HB3 LEU 74 3.20 +/- 1.12 39.950% * 45.5340% (0.63 4.53 38.50) = 51.933% kept QD1 LEU 67 - HB3 LEU 74 3.55 +/- 1.54 36.252% * 42.9242% (0.73 3.70 29.63) = 44.423% kept HG12 ILE 68 - HB3 LEU 74 6.56 +/- 1.58 12.344% * 10.2004% (0.42 1.54 1.76) = 3.595% kept QG1 VAL 47 - HB3 LEU 74 8.52 +/- 1.10 3.274% * 0.2179% (0.68 0.02 0.02) = 0.020% QG1 VAL 80 - HB3 LEU 74 7.51 +/- 1.14 3.581% * 0.1126% (0.35 0.02 0.02) = 0.012% QG2 VAL 80 - HB3 LEU 74 9.44 +/- 1.00 1.736% * 0.1824% (0.57 0.02 0.02) = 0.009% QD1 LEU 17 - HB3 LEU 74 11.07 +/- 1.64 1.092% * 0.0626% (0.20 0.02 0.02) = 0.002% QG2 VAL 87 - HB3 LEU 74 16.93 +/- 2.02 0.337% * 0.2012% (0.63 0.02 0.02) = 0.002% HG3 LYS+ 117 - HB3 LEU 74 23.98 +/- 6.57 0.222% * 0.2425% (0.76 0.02 0.02) = 0.002% HG3 LYS+ 110 - HB3 LEU 74 22.51 +/- 6.27 0.348% * 0.1524% (0.48 0.02 0.02) = 0.002% QG2 VAL 105 - HB3 LEU 74 17.90 +/- 1.96 0.302% * 0.0699% (0.22 0.02 0.02) = 0.001% QG1 VAL 105 - HB3 LEU 74 17.55 +/- 1.73 0.317% * 0.0559% (0.18 0.02 0.02) = 0.001% QG2 VAL 125 - HB3 LEU 74 24.98 +/- 8.18 0.246% * 0.0440% (0.14 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 3957 (3.94, 1.28, 41.97 ppm): 3 chemical-shift based assignments, quality = 0.762, support = 5.54, residual support = 187.5: * O HA LEU 74 - HB3 LEU 74 2.71 +/- 0.20 98.223% * 99.8445% (0.76 10.0 5.54 187.54) = 99.999% kept HB THR 96 - HB3 LEU 74 11.83 +/- 1.98 1.583% * 0.0628% (0.48 1.0 0.02 0.02) = 0.001% HA1 GLY 114 - HB3 LEU 74 23.68 +/- 5.21 0.194% * 0.0928% (0.71 1.0 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 3958 (3.95, 1.17, 41.87 ppm): 6 chemical-shift based assignments, quality = 0.947, support = 6.0, residual support = 187.4: * O T HA LEU 74 - HB2 LEU 74 2.86 +/- 0.13 89.816% * 98.7275% (0.95 10.0 10.00 6.00 187.54) = 99.925% kept T HA LEU 74 - HB2 LEU 43 7.73 +/- 1.25 6.541% * 0.9975% (0.96 1.0 10.00 0.02 0.02) = 0.074% HB THR 96 - HB2 LEU 74 12.09 +/- 1.87 1.576% * 0.0374% (0.36 1.0 1.00 0.02 0.02) = 0.001% HB THR 96 - HB2 LEU 43 11.57 +/- 1.08 1.507% * 0.0378% (0.36 1.0 1.00 0.02 0.02) = 0.001% HA1 GLY 114 - HB2 LEU 43 21.23 +/- 5.59 0.324% * 0.1004% (0.96 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 114 - HB2 LEU 74 23.62 +/- 5.56 0.237% * 0.0994% (0.95 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 3959 (8.46, 1.28, 41.97 ppm): 7 chemical-shift based assignments, quality = 0.573, support = 5.92, residual support = 187.5: * O HN LEU 74 - HB3 LEU 74 3.09 +/- 0.64 96.764% * 99.5639% (0.57 10.0 5.92 187.54) = 99.998% kept HN GLU- 107 - HB3 LEU 74 20.55 +/- 3.26 0.513% * 0.1359% (0.78 1.0 0.02 0.02) = 0.001% HN GLU- 18 - HB3 LEU 74 15.37 +/- 1.02 1.058% * 0.0564% (0.32 1.0 0.02 0.02) = 0.001% HN GLY 92 - HB3 LEU 74 20.51 +/- 1.58 0.422% * 0.1189% (0.68 1.0 0.02 0.02) = 0.001% HN LYS+ 113 - HB3 LEU 74 21.40 +/- 5.28 0.532% * 0.0721% (0.42 1.0 0.02 0.02) = 0.000% HN GLU- 10 - HB3 LEU 74 23.55 +/- 3.13 0.307% * 0.0342% (0.20 1.0 0.02 0.02) = 0.000% HN ARG+ 53 - HB3 LEU 74 20.34 +/- 1.74 0.404% * 0.0186% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 3960 (8.46, 1.17, 41.87 ppm): 14 chemical-shift based assignments, quality = 0.694, support = 6.48, residual support = 187.5: * O HN LEU 74 - HB2 LEU 74 3.07 +/- 0.60 83.139% * 99.0280% (0.69 10.0 6.48 187.54) = 99.983% kept HN LEU 74 - HB2 LEU 43 8.08 +/- 0.89 8.190% * 0.1001% (0.70 1.0 0.02 0.02) = 0.010% HN GLU- 18 - HB2 LEU 43 10.27 +/- 1.37 3.038% * 0.0566% (0.40 1.0 0.02 0.02) = 0.002% HN GLY 92 - HB2 LEU 43 16.94 +/- 1.49 0.606% * 0.1195% (0.84 1.0 0.02 0.02) = 0.001% HN GLU- 107 - HB2 LEU 43 19.25 +/- 3.08 0.475% * 0.1366% (0.96 1.0 0.02 0.02) = 0.001% HN LYS+ 113 - HB2 LEU 43 18.99 +/- 5.44 0.691% * 0.0725% (0.51 1.0 0.02 0.02) = 0.001% HN GLU- 107 - HB2 LEU 74 20.48 +/- 3.57 0.367% * 0.1352% (0.95 1.0 0.02 0.02) = 0.001% HN GLU- 18 - HB2 LEU 74 15.48 +/- 0.99 0.833% * 0.0561% (0.39 1.0 0.02 0.02) = 0.001% HN GLY 92 - HB2 LEU 74 20.69 +/- 1.62 0.344% * 0.1183% (0.83 1.0 0.02 0.02) = 0.000% HN LYS+ 113 - HB2 LEU 74 21.31 +/- 5.61 0.363% * 0.0717% (0.50 1.0 0.02 0.02) = 0.000% HN GLU- 10 - HB2 LEU 43 19.48 +/- 2.46 0.510% * 0.0344% (0.24 1.0 0.02 0.02) = 0.000% HN ARG+ 53 - HB2 LEU 43 15.85 +/- 1.30 0.802% * 0.0186% (0.13 1.0 0.02 0.02) = 0.000% HN GLU- 10 - HB2 LEU 74 23.68 +/- 2.79 0.271% * 0.0340% (0.24 1.0 0.02 0.02) = 0.000% HN ARG+ 53 - HB2 LEU 74 20.21 +/- 1.57 0.372% * 0.0185% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 3961 (1.45, 1.28, 41.97 ppm): 14 chemical-shift based assignments, quality = 0.509, support = 2.45, residual support = 29.5: HB3 LEU 67 - HB3 LEU 74 3.04 +/- 0.98 66.124% * 90.2976% (0.51 2.46 29.63) = 99.525% kept QB ALA 70 - HB3 LEU 74 7.95 +/- 0.47 6.426% * 2.8492% (0.12 0.33 0.33) = 0.305% kept HB3 LYS+ 44 - HB3 LEU 74 7.39 +/- 1.50 14.391% * 0.1984% (0.14 0.02 0.02) = 0.048% HG2 PRO 59 - HB3 LEU 74 14.39 +/- 2.76 1.784% * 1.1304% (0.79 0.02 0.02) = 0.034% HG13 ILE 48 - HB3 LEU 74 12.41 +/- 1.82 1.525% * 1.0458% (0.73 0.02 0.02) = 0.027% QG2 THR 38 - HB3 LEU 74 8.83 +/- 0.72 4.864% * 0.2242% (0.16 0.02 0.02) = 0.018% HG3 LYS+ 60 - HB3 LEU 74 15.34 +/- 1.97 0.831% * 1.1304% (0.79 0.02 0.02) = 0.016% HG3 PRO 52 - HB3 LEU 74 18.26 +/- 1.38 0.489% * 0.8226% (0.57 0.02 0.02) = 0.007% HG3 ARG+ 22 - HB3 LEU 74 13.10 +/- 1.77 1.149% * 0.3497% (0.24 0.02 0.02) = 0.007% HG3 LYS+ 55 - HB3 LEU 74 18.64 +/- 3.23 0.767% * 0.3497% (0.24 0.02 0.02) = 0.004% HG LEU 90 - HB3 LEU 74 21.49 +/- 3.38 0.308% * 0.6871% (0.48 0.02 0.02) = 0.004% HG3 LYS+ 113 - HB3 LEU 74 22.67 +/- 6.36 0.407% * 0.4252% (0.30 0.02 0.02) = 0.003% HD3 LYS+ 113 - HB3 LEU 74 22.96 +/- 6.24 0.400% * 0.3150% (0.22 0.02 0.02) = 0.002% QB ALA 91 - HB3 LEU 74 17.75 +/- 2.03 0.535% * 0.1748% (0.12 0.02 0.02) = 0.002% Distance limit 4.30 A violated in 0 structures by 0.07 A, kept. Peak 3962 (0.91, 0.91, 25.91 ppm): 1 diagonal assignment: * QD1 LEU 67 - QD1 LEU 67 (0.83) kept Peak 3963 (0.91, 1.47, 46.84 ppm): 13 chemical-shift based assignments, quality = 0.799, support = 5.76, residual support = 134.1: * O QD1 LEU 67 - HB3 LEU 67 2.63 +/- 0.39 58.057% * 90.5109% (0.80 10.0 5.78 135.20) = 98.792% kept HG12 ILE 68 - HB3 LEU 67 5.81 +/- 0.82 6.930% * 8.9107% (0.37 1.0 4.24 43.30) = 1.161% kept QG2 VAL 40 - HB3 LEU 67 4.43 +/- 0.88 19.294% * 0.0814% (0.72 1.0 0.02 0.02) = 0.030% QG1 VAL 47 - HB3 LEU 67 6.51 +/- 1.19 5.525% * 0.0866% (0.77 1.0 0.02 0.02) = 0.009% QG1 VAL 80 - HB3 LEU 67 7.36 +/- 1.17 4.603% * 0.0493% (0.44 1.0 0.02 0.02) = 0.004% QG2 VAL 80 - HB3 LEU 67 9.40 +/- 0.97 1.673% * 0.0607% (0.54 1.0 0.02 0.02) = 0.002% QD1 LEU 17 - HB3 LEU 67 9.36 +/- 1.90 1.835% * 0.0186% (0.16 1.0 0.02 0.02) = 0.001% HG3 LYS+ 117 - HB3 LEU 67 22.44 +/- 6.51 0.339% * 0.0930% (0.83 1.0 0.02 0.02) = 0.001% QG2 VAL 87 - HB3 LEU 67 15.73 +/- 2.14 0.335% * 0.0814% (0.72 1.0 0.02 0.02) = 0.001% HG3 LYS+ 110 - HB3 LEU 67 20.61 +/- 5.96 0.435% * 0.0493% (0.44 1.0 0.02 0.02) = 0.000% QG2 VAL 125 - HB3 LEU 67 23.68 +/- 7.80 0.357% * 0.0209% (0.19 1.0 0.02 0.02) = 0.000% QG2 VAL 105 - HB3 LEU 67 16.26 +/- 2.17 0.312% * 0.0209% (0.19 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - HB3 LEU 67 15.96 +/- 1.99 0.305% * 0.0164% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 3964 (1.87, 1.87, 34.09 ppm): 2 diagonal assignments: HB VAL 94 - HB VAL 94 (0.57) kept * HB3 LYS+ 72 - HB3 LYS+ 72 (0.29) kept Peak 3966 (7.20, 1.28, 27.59 ppm): 2 chemical-shift based assignments, quality = 0.979, support = 1.19, residual support = 9.24: HH2 TRP 51 - HG13 ILE 101 4.54 +/- 1.01 94.724% * 73.7850% (0.98 1.20 9.24) = 98.060% kept HN TRP 51 - HG13 ILE 101 12.53 +/- 0.97 5.276% * 26.2150% (0.75 0.56 9.24) = 1.940% kept Distance limit 4.68 A violated in 2 structures by 0.29 A, kept. Peak 3967 (8.75, 1.28, 27.59 ppm): 4 chemical-shift based assignments, quality = 0.677, support = 5.98, residual support = 175.9: * HN ILE 101 - HG13 ILE 101 3.46 +/- 0.93 91.041% * 98.9076% (0.68 5.98 175.97) = 99.966% kept HN GLU- 56 - HG13 ILE 101 12.23 +/- 2.39 6.361% * 0.3113% (0.64 0.02 0.02) = 0.022% HN VAL 62 - HG13 ILE 101 14.98 +/- 1.99 1.780% * 0.4316% (0.88 0.02 0.02) = 0.009% HN PHE 34 - HG13 ILE 101 18.37 +/- 1.47 0.818% * 0.3495% (0.72 0.02 0.02) = 0.003% Distance limit 4.52 A violated in 0 structures by 0.02 A, kept. Peak 3968 (8.75, 1.63, 27.60 ppm): 8 chemical-shift based assignments, quality = 0.648, support = 5.98, residual support = 175.9: * HN ILE 101 - HG12 ILE 101 3.21 +/- 0.94 80.027% * 98.2823% (0.65 5.98 175.97) = 99.946% kept HN PHE 34 - HG3 ARG+ 84 9.34 +/- 2.46 12.536% * 0.1552% (0.31 0.02 0.02) = 0.025% HN GLU- 56 - HG12 ILE 101 12.64 +/- 2.47 4.071% * 0.3094% (0.61 0.02 0.02) = 0.016% HN VAL 62 - HG12 ILE 101 14.83 +/- 2.07 1.326% * 0.4289% (0.85 0.02 0.02) = 0.007% HN PHE 34 - HG12 ILE 101 18.36 +/- 1.66 0.663% * 0.3473% (0.69 0.02 0.02) = 0.003% HN ILE 101 - HG3 ARG+ 84 19.03 +/- 1.49 0.603% * 0.1469% (0.29 0.02 0.02) = 0.001% HN VAL 62 - HG3 ARG+ 84 21.24 +/- 2.07 0.459% * 0.1917% (0.38 0.02 0.02) = 0.001% HN GLU- 56 - HG3 ARG+ 84 23.71 +/- 2.55 0.315% * 0.1383% (0.27 0.02 0.02) = 0.001% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 3969 (1.63, 1.63, 27.60 ppm): 1 diagonal assignment: * HG12 ILE 101 - HG12 ILE 101 (0.94) kept Peak 3970 (1.28, 1.28, 27.62 ppm): 1 diagonal assignment: * HG13 ILE 101 - HG13 ILE 101 (0.94) kept Peak 3972 (2.04, 1.63, 27.60 ppm): 26 chemical-shift based assignments, quality = 0.758, support = 0.02, residual support = 0.02: T HB3 LYS+ 110 - HG12 ILE 101 13.56 +/- 5.05 8.578% * 40.4267% (0.91 10.00 0.02 0.02) = 62.855% kept T HB3 LYS+ 110 - HG3 ARG+ 84 25.54 +/- 7.48 1.877% * 18.0725% (0.41 10.00 0.02 0.02) = 6.148% kept HG2 PRO 112 - HG12 ILE 101 11.75 +/- 4.91 9.423% * 2.7699% (0.62 1.00 0.02 0.02) = 4.731% kept HB3 GLU- 64 - HG12 ILE 101 11.65 +/- 3.68 9.859% * 2.3716% (0.53 1.00 0.02 0.02) = 4.238% kept HG3 PRO 86 - HG3 ARG+ 84 9.62 +/- 1.14 9.639% * 1.7287% (0.39 1.00 0.02 0.02) = 3.020% kept HB3 GLU- 54 - HG12 ILE 101 13.02 +/- 3.27 5.762% * 2.8775% (0.65 1.00 0.02 0.02) = 3.005% kept HG3 GLU- 64 - HG12 ILE 101 13.35 +/- 3.29 5.350% * 3.0418% (0.69 1.00 0.02 0.02) = 2.950% kept HB3 GLU- 107 - HG12 ILE 101 10.59 +/- 3.73 11.585% * 1.2929% (0.29 1.00 0.02 0.02) = 2.715% kept HB3 GLU- 10 - HG12 ILE 101 18.86 +/- 5.48 3.338% * 2.3716% (0.53 1.00 0.02 0.02) = 1.435% kept HB3 GLU- 75 - HG3 ARG+ 84 12.07 +/- 1.73 6.582% * 1.1852% (0.27 1.00 0.02 0.02) = 1.414% kept HG3 PRO 86 - HG12 ILE 101 19.31 +/- 3.30 1.775% * 3.8669% (0.87 1.00 0.02 0.02) = 1.244% kept HB3 GLU- 75 - HG12 ILE 101 17.74 +/- 2.31 2.137% * 2.6512% (0.60 1.00 0.02 0.02) = 1.027% kept HB2 GLU- 45 - HG12 ILE 101 17.69 +/- 1.24 1.578% * 3.4989% (0.79 1.00 0.02 0.02) = 1.001% kept HB3 PRO 31 - HG12 ILE 101 17.20 +/- 1.87 1.900% * 2.0390% (0.46 1.00 0.02 0.02) = 0.702% kept HG2 PRO 112 - HG3 ARG+ 84 23.96 +/- 6.48 2.243% * 1.2383% (0.28 1.00 0.02 0.02) = 0.503% kept HG2 PRO 116 - HG12 ILE 101 17.81 +/- 4.93 2.304% * 1.1647% (0.26 1.00 0.02 0.02) = 0.486% kept HB2 GLU- 45 - HG3 ARG+ 84 17.91 +/- 1.09 1.537% * 1.5642% (0.35 1.00 0.02 0.02) = 0.436% kept HB VAL 62 - HG12 ILE 101 14.49 +/- 2.76 3.267% * 0.7336% (0.17 1.00 0.02 0.02) = 0.434% kept HB3 PRO 31 - HG3 ARG+ 84 15.94 +/- 3.21 2.328% * 0.9115% (0.21 1.00 0.02 0.02) = 0.385% kept HB3 GLU- 10 - HG3 ARG+ 84 18.65 +/- 3.34 1.637% * 1.0602% (0.24 1.00 0.02 0.02) = 0.315% kept HG2 PRO 116 - HG3 ARG+ 84 25.30 +/- 9.39 2.633% * 0.5207% (0.12 1.00 0.02 0.02) = 0.248% kept HG3 GLU- 64 - HG3 ARG+ 84 23.17 +/- 1.67 0.761% * 1.3598% (0.31 1.00 0.02 0.02) = 0.188% kept HB3 GLU- 64 - HG3 ARG+ 84 22.50 +/- 1.78 0.883% * 1.0602% (0.24 1.00 0.02 0.02) = 0.170% kept HB3 GLU- 54 - HG3 ARG+ 84 24.53 +/- 2.56 0.626% * 1.2863% (0.29 1.00 0.02 0.02) = 0.146% kept HB3 GLU- 107 - HG3 ARG+ 84 24.68 +/- 6.10 1.367% * 0.5780% (0.13 1.00 0.02 0.02) = 0.143% kept HB VAL 62 - HG3 ARG+ 84 19.64 +/- 2.46 1.032% * 0.3280% (0.07 1.00 0.02 0.02) = 0.061% Reference assignment not found: HB ILE 101 - HG12 ILE 101 Distance limit 3.54 A violated in 17 structures by 2.83 A, eliminated. Peak unassigned. Peak 3973 (0.71, 0.71, 17.86 ppm): 2 diagonal assignments: * QG2 ILE 101 - QG2 ILE 101 (0.82) kept QG2 ILE 68 - QG2 ILE 68 (0.08) kept Peak 3974 (2.04, 1.28, 27.62 ppm): 13 chemical-shift based assignments, quality = 0.674, support = 0.02, residual support = 0.02: HB3 LYS+ 110 - HG13 ILE 101 13.56 +/- 4.66 10.449% * 12.3544% (0.96 0.02 0.02) = 17.032% kept HG2 PRO 112 - HG13 ILE 101 11.63 +/- 5.02 13.142% * 8.4649% (0.66 0.02 0.02) = 14.678% kept HB3 GLU- 64 - HG13 ILE 101 11.70 +/- 3.46 13.266% * 7.2477% (0.57 0.02 0.02) = 12.686% kept HB3 GLU- 54 - HG13 ILE 101 12.60 +/- 3.07 10.621% * 8.7935% (0.69 0.02 0.02) = 12.322% kept HG3 GLU- 64 - HG13 ILE 101 13.43 +/- 2.98 7.175% * 9.2959% (0.73 0.02 0.02) = 8.800% kept HB3 GLU- 107 - HG13 ILE 101 10.63 +/- 3.86 16.294% * 3.9512% (0.31 0.02 0.02) = 8.494% kept HB3 GLU- 10 - HG13 ILE 101 18.31 +/- 5.66 6.551% * 7.2477% (0.57 0.02 0.02) = 6.265% kept HG3 PRO 86 - HG13 ILE 101 19.28 +/- 2.85 3.523% * 11.8174% (0.92 0.02 0.02) = 5.493% kept HB3 GLU- 75 - HG13 ILE 101 18.10 +/- 2.32 3.778% * 8.1019% (0.63 0.02 0.02) = 4.039% kept HB2 GLU- 45 - HG13 ILE 101 17.81 +/- 1.36 2.683% * 10.6928% (0.83 0.02 0.02) = 3.785% kept HB3 PRO 31 - HG13 ILE 101 16.96 +/- 1.69 4.126% * 6.2312% (0.49 0.02 0.02) = 3.392% kept HB VAL 62 - HG13 ILE 101 14.68 +/- 2.74 5.333% * 2.2420% (0.17 0.02 0.02) = 1.577% kept HG2 PRO 116 - HG13 ILE 101 17.81 +/- 4.87 3.059% * 3.5593% (0.28 0.02 0.02) = 1.437% kept Reference assignment not found: HB ILE 101 - HG13 ILE 101 Distance limit 3.53 A violated in 17 structures by 3.42 A, eliminated. Peak unassigned. Peak 3975 (8.75, 0.71, 17.81 ppm): 8 chemical-shift based assignments, quality = 0.597, support = 7.75, residual support = 175.9: * HN ILE 101 - QG2 ILE 101 3.30 +/- 0.62 74.629% * 98.6797% (0.60 7.75 175.97) = 99.945% kept HN ILE 101 - QG2 ILE 68 7.45 +/- 1.56 14.377% * 0.1113% (0.26 0.02 0.02) = 0.022% HN GLU- 56 - QG2 ILE 101 10.53 +/- 2.09 4.288% * 0.2397% (0.56 0.02 0.02) = 0.014% HN VAL 62 - QG2 ILE 101 12.70 +/- 2.32 2.154% * 0.3324% (0.78 0.02 0.02) = 0.010% HN PHE 34 - QG2 ILE 101 16.05 +/- 2.12 1.026% * 0.2691% (0.63 0.02 0.02) = 0.004% HN VAL 62 - QG2 ILE 68 13.69 +/- 1.67 1.500% * 0.1453% (0.34 0.02 0.02) = 0.003% HN GLU- 56 - QG2 ILE 68 16.31 +/- 2.72 1.170% * 0.1048% (0.25 0.02 0.02) = 0.002% HN PHE 34 - QG2 ILE 68 15.73 +/- 1.06 0.857% * 0.1176% (0.28 0.02 0.02) = 0.001% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 3977 (3.58, 3.58, 50.95 ppm): 2 diagonal assignments: * HD2 PRO 31 - HD2 PRO 31 (0.93) kept HD2 PRO 104 - HD2 PRO 104 (0.19) kept Peak 3978 (3.47, 1.77, 25.40 ppm): 10 chemical-shift based assignments, quality = 0.556, support = 4.21, residual support = 44.1: * O T HD3 PRO 31 - HG2 PRO 31 2.42 +/- 0.24 88.098% * 86.8165% (0.56 10.0 10.00 4.19 44.69) = 98.577% kept HA1 GLY 30 - HG2 PRO 31 5.30 +/- 0.42 9.330% * 11.8030% (0.29 1.0 1.00 5.30 5.63) = 1.419% kept T HD3 PRO 31 - HG3 LYS+ 63 22.30 +/- 3.14 0.184% * 0.9187% (0.59 1.0 10.00 0.02 0.02) = 0.002% HA VAL 40 - HG3 LYS+ 63 14.00 +/- 2.46 1.184% * 0.0514% (0.33 1.0 1.00 0.02 0.02) = 0.001% HA1 GLY 71 - HG3 LYS+ 63 19.83 +/- 2.16 0.191% * 0.1059% (0.68 1.0 1.00 0.02 0.02) = 0.000% HA VAL 80 - HG3 LYS+ 63 19.02 +/- 2.11 0.297% * 0.0558% (0.36 1.0 1.00 0.02 0.02) = 0.000% HA VAL 80 - HG2 PRO 31 18.09 +/- 1.94 0.236% * 0.0528% (0.34 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 71 - HG2 PRO 31 24.28 +/- 1.62 0.099% * 0.1001% (0.65 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 30 - HG3 LYS+ 63 20.32 +/- 2.54 0.197% * 0.0472% (0.30 1.0 1.00 0.02 0.02) = 0.000% HA VAL 40 - HG2 PRO 31 19.47 +/- 1.13 0.183% * 0.0486% (0.31 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 3979 (3.58, 1.77, 25.40 ppm): 4 chemical-shift based assignments, quality = 0.627, support = 3.66, residual support = 44.7: * O T HD2 PRO 31 - HG2 PRO 31 2.79 +/- 0.24 98.688% * 96.7746% (0.63 10.0 10.00 3.66 44.69) = 99.985% kept T HD2 PRO 104 - HG3 LYS+ 63 17.88 +/- 4.88 0.818% * 1.1318% (0.73 1.0 10.00 0.02 0.02) = 0.010% T HD2 PRO 104 - HG2 PRO 31 22.93 +/- 4.34 0.275% * 1.0695% (0.69 1.0 10.00 0.02 0.02) = 0.003% T HD2 PRO 31 - HG3 LYS+ 63 22.58 +/- 2.78 0.219% * 1.0241% (0.66 1.0 10.00 0.02 0.02) = 0.002% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 3980 (3.48, 1.94, 25.37 ppm): 5 chemical-shift based assignments, quality = 0.549, support = 3.38, residual support = 43.0: * O T HD3 PRO 31 - HG3 PRO 31 2.75 +/- 0.23 86.199% * 77.2645% (0.55 10.0 10.00 3.31 44.69) = 95.780% kept HA1 GLY 30 - HG3 PRO 31 5.40 +/- 0.40 13.002% * 22.5644% (0.62 1.0 1.00 5.11 5.63) = 4.219% kept HA1 GLY 71 - HG3 PRO 31 23.47 +/- 1.82 0.154% * 0.0991% (0.70 1.0 1.00 0.02 0.02) = 0.000% HA VAL 80 - HG3 PRO 31 18.01 +/- 1.98 0.378% * 0.0379% (0.27 1.0 1.00 0.02 0.02) = 0.000% HA VAL 40 - HG3 PRO 31 19.44 +/- 1.20 0.267% * 0.0340% (0.24 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 3981 (3.58, 1.94, 25.37 ppm): 2 chemical-shift based assignments, quality = 0.864, support = 2.81, residual support = 44.7: * O T HD2 PRO 31 - HG3 PRO 31 2.42 +/- 0.24 99.723% * 98.9069% (0.86 10.0 10.00 2.81 44.69) = 99.997% kept T HD2 PRO 104 - HG3 PRO 31 22.26 +/- 4.25 0.277% * 1.0931% (0.96 1.0 10.00 0.02 0.02) = 0.003% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 3982 (3.61, 3.61, 50.61 ppm): 2 diagonal assignments: HD2 PRO 112 - HD2 PRO 112 (0.24) kept * HD2 PRO 104 - HD2 PRO 104 (0.08) kept Peak 3983 (8.46, 3.94, 56.35 ppm): 7 chemical-shift based assignments, quality = 0.69, support = 6.48, residual support = 187.5: * O HN LEU 74 - HA LEU 74 2.52 +/- 0.18 98.568% * 99.5639% (0.69 10.0 6.48 187.54) = 99.999% kept HN GLU- 107 - HA LEU 74 21.17 +/- 3.69 0.241% * 0.1359% (0.94 1.0 0.02 0.02) = 0.000% HN GLU- 18 - HA LEU 74 15.99 +/- 1.34 0.449% * 0.0564% (0.39 1.0 0.02 0.02) = 0.000% HN GLY 92 - HA LEU 74 20.36 +/- 1.62 0.209% * 0.1189% (0.82 1.0 0.02 0.02) = 0.000% HN LYS+ 113 - HA LEU 74 22.36 +/- 5.42 0.214% * 0.0721% (0.50 1.0 0.02 0.02) = 0.000% HN GLU- 10 - HA LEU 74 23.90 +/- 3.04 0.147% * 0.0342% (0.24 1.0 0.02 0.02) = 0.000% HN ARG+ 53 - HA LEU 74 21.85 +/- 1.68 0.171% * 0.0186% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 3985 (0.45, 3.93, 56.31 ppm): 2 chemical-shift based assignments, quality = 0.781, support = 5.77, residual support = 187.4: * T QD2 LEU 74 - HA LEU 74 2.68 +/- 0.62 80.563% * 99.7440% (0.78 10.00 5.77 187.54) = 99.938% kept T QD2 LEU 43 - HA LEU 74 6.26 +/- 1.24 19.437% * 0.2560% (0.20 10.00 0.02 0.02) = 0.062% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 3986 (-0.04, 3.93, 56.31 ppm): 1 chemical-shift based assignment, quality = 0.831, support = 6.31, residual support = 187.5: * T QD1 LEU 74 - HA LEU 74 2.19 +/- 0.44 100.000% *100.0000% (0.83 10.00 6.31 187.54) = 100.000% kept Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 3988 (9.01, 1.57, 26.98 ppm): 2 chemical-shift based assignments, quality = 0.411, support = 2.07, residual support = 2.07: HN GLY 30 - HG LEU 17 5.33 +/- 2.56 82.481% * 99.2070% (0.41 2.08 2.07) = 99.831% kept HN THR 79 - HG LEU 17 16.31 +/- 1.90 17.519% * 0.7930% (0.34 0.02 0.02) = 0.169% kept Reference assignment not found: HN GLY 30 - HG12 ILE 29 Distance limit 4.39 A violated in 5 structures by 1.01 A, kept. Peak 3989 (1.93, 0.99, 26.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HB ILE 29 - HG13 ILE 29 Peak unassigned. Peak 3990 (1.56, 0.99, 26.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HG12 ILE 29 - HG13 ILE 29 Peak unassigned. Peak 3991 (1.93, 1.57, 27.07 ppm): 14 chemical-shift based assignments, quality = 0.891, support = 2.71, residual support = 30.2: HB ILE 29 - HG LEU 17 3.69 +/- 2.68 50.477% * 82.1325% (0.90 1.00 2.76 30.68) = 98.284% kept HG3 PRO 31 - HG LEU 17 8.57 +/- 2.30 12.503% * 2.6738% (0.34 1.00 0.24 1.32) = 0.793% kept T HB2 PRO 35 - HG LEU 17 12.77 +/- 2.03 12.182% * 1.1900% (0.18 10.00 0.02 0.02) = 0.344% kept T HB3 LYS+ 55 - HG LEU 17 12.04 +/- 3.13 4.491% * 2.4720% (0.37 10.00 0.02 0.02) = 0.263% kept T HB2 PRO 116 - HG LEU 17 19.83 +/- 7.38 1.101% * 5.3926% (0.81 10.00 0.02 0.02) = 0.141% kept T HB2 GLU- 75 - HG LEU 17 18.12 +/- 2.04 0.591% * 3.6470% (0.55 10.00 0.02 0.02) = 0.051% HG2 PRO 112 - HG LEU 17 16.34 +/- 6.09 7.935% * 0.2019% (0.31 1.00 0.02 0.02) = 0.038% HB2 LEU 23 - HG LEU 17 10.36 +/- 2.67 2.132% * 0.5393% (0.81 1.00 0.02 0.02) = 0.027% HB2 PRO 112 - HG LEU 17 17.01 +/- 6.06 3.290% * 0.3265% (0.49 1.00 0.02 0.02) = 0.025% HB2 GLU- 10 - HG LEU 17 12.29 +/- 2.44 1.666% * 0.5393% (0.81 1.00 0.02 0.02) = 0.021% HG3 PRO 116 - HG LEU 17 19.02 +/- 6.81 1.795% * 0.0928% (0.14 1.00 0.02 0.02) = 0.004% HB3 ARG+ 53 - HG LEU 17 14.08 +/- 1.69 1.139% * 0.1339% (0.20 1.00 0.02 0.02) = 0.004% HD3 LYS+ 63 - HG LEU 17 19.96 +/- 3.13 0.316% * 0.3890% (0.59 1.00 0.02 0.02) = 0.003% HB3 GLN 102 - HG LEU 17 17.63 +/- 3.54 0.383% * 0.2696% (0.41 1.00 0.02 0.02) = 0.002% Distance limit 4.06 A violated in 0 structures by 0.09 A, kept. Peak 3992 (1.58, 1.57, 27.07 ppm): 1 diagonal assignment: HG LEU 17 - HG LEU 17 (0.79) kept Reference assignment not found: HG12 ILE 29 - HG12 ILE 29 Peak 3993 (0.96, 1.57, 27.07 ppm): 6 chemical-shift based assignments, quality = 0.313, support = 5.43, residual support = 73.5: O QD1 LEU 17 - HG LEU 17 2.11 +/- 0.01 52.341% * 45.1351% (0.12 10.0 5.72 113.82) = 51.610% kept QG2 ILE 29 - HG LEU 17 2.86 +/- 1.85 45.356% * 48.6337% (0.51 1.0 5.15 30.68) = 48.189% kept QG2 VAL 99 - HG LEU 17 7.31 +/- 1.55 1.550% * 5.8672% (0.84 1.0 0.38 0.02) = 0.199% kept QG2 VAL 62 - HG LEU 17 12.20 +/- 2.59 0.484% * 0.1371% (0.37 1.0 0.02 0.02) = 0.001% QG2 VAL 73 - HG LEU 17 15.93 +/- 1.64 0.138% * 0.1755% (0.48 1.0 0.02 0.02) = 0.001% QG1 VAL 105 - HG LEU 17 16.85 +/- 3.36 0.131% * 0.0515% (0.14 1.0 0.02 0.02) = 0.000% Reference assignment not found: HG13 ILE 29 - HG12 ILE 29 Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 3994 (0.99, 0.99, 26.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HG13 ILE 29 - HG13 ILE 29 Peak unassigned. Peak 3995 (0.84, 0.99, 26.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QD1 ILE 29 - HG13 ILE 29 Peak unassigned. Peak 3996 (0.98, 0.83, 15.61 ppm): 6 chemical-shift based assignments, quality = 0.171, support = 5.44, residual support = 81.0: QG2 ILE 29 - QD1 ILE 29 1.86 +/- 0.21 89.228% * 97.0840% (0.17 5.45 81.12) = 99.897% kept QG2 VAL 99 - QD1 ILE 29 4.58 +/- 0.61 7.685% * 0.9904% (0.48 0.02 0.02) = 0.088% QG2 ILE 29 - QG1 VAL 13 8.60 +/- 2.60 2.279% * 0.3458% (0.17 0.02 0.02) = 0.009% QG2 VAL 99 - QG1 VAL 13 13.10 +/- 2.74 0.396% * 0.9611% (0.46 0.02 0.02) = 0.004% QG2 VAL 73 - QD1 ILE 29 12.90 +/- 1.01 0.337% * 0.3139% (0.15 0.02 0.02) = 0.001% QG2 VAL 73 - QG1 VAL 13 20.76 +/- 2.52 0.076% * 0.3047% (0.15 0.02 0.02) = 0.000% Reference assignment not found: HG13 ILE 29 - QD1 ILE 29 Distance limit 2.60 A violated in 0 structures by 0.00 A, kept. Peak 3997 (0.84, 1.57, 27.07 ppm): 9 chemical-shift based assignments, quality = 0.449, support = 4.53, residual support = 93.2: O T QD2 LEU 17 - HG LEU 17 2.11 +/- 0.02 74.447% * 29.2755% (0.34 10.0 10.00 5.14 113.82) = 75.410% kept T QD1 ILE 29 - HG LEU 17 4.92 +/- 1.79 10.256% * 67.6623% (0.79 1.0 10.00 2.71 30.68) = 24.010% kept QG1 VAL 94 - HG LEU 17 5.27 +/- 1.32 7.862% * 1.9807% (0.55 1.0 1.00 0.84 4.00) = 0.539% kept T QG1 VAL 13 - HG LEU 17 10.98 +/- 2.32 1.030% * 0.6766% (0.79 1.0 10.00 0.02 0.02) = 0.024% T QD2 LEU 90 - HG LEU 17 11.09 +/- 2.77 1.372% * 0.2169% (0.25 1.0 10.00 0.02 0.02) = 0.010% QG2 VAL 13 - HG LEU 17 9.80 +/- 2.23 1.670% * 0.0738% (0.86 1.0 1.00 0.02 0.02) = 0.004% QD1 LEU 90 - HG LEU 17 11.10 +/- 3.20 2.639% * 0.0195% (0.23 1.0 1.00 0.02 0.02) = 0.002% HG2 LYS+ 117 - HG LEU 17 20.05 +/- 7.53 0.256% * 0.0773% (0.90 1.0 1.00 0.02 0.02) = 0.001% QG2 ILE 100 - HG LEU 17 12.47 +/- 2.23 0.469% * 0.0174% (0.20 1.0 1.00 0.02 0.02) = 0.000% Reference assignment not found: QD1 ILE 29 - HG12 ILE 29 Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 3998 (2.64, 2.64, 40.90 ppm): 2 diagonal assignments: * HB3 ASP- 36 - HB3 ASP- 36 (0.50) kept HB3 ASP- 82 - HB3 ASP- 82 (0.17) kept Peak 3999 (2.54, 2.53, 40.90 ppm): 1 diagonal assignment: * HB2 ASP- 36 - HB2 ASP- 36 (0.57) kept Peak 4000 (0.69, 0.68, 21.81 ppm): 2 diagonal assignments: * QG2 VAL 94 - QG2 VAL 94 (0.69) kept QG2 THR 96 - QG2 THR 96 (0.06) kept Peak 4001 (1.79, 1.77, 25.39 ppm): 2 diagonal assignments: HG3 LYS+ 63 - HG3 LYS+ 63 (0.73) kept * HG2 PRO 31 - HG2 PRO 31 (0.71) kept Peak 4002 (1.68, 0.02, 16.87 ppm): 9 chemical-shift based assignments, quality = 0.821, support = 4.0, residual support = 84.2: O HG13 ILE 19 - QG2 ILE 19 2.54 +/- 0.27 55.239% * 55.4147% (0.83 10.0 1.00 5.17 122.93) = 66.685% kept * T HB3 MET 97 - QG2 ILE 19 3.16 +/- 0.62 34.856% * 43.8524% (0.80 1.0 10.00 1.65 6.65) = 33.299% kept T HB3 LYS+ 66 - QG2 ILE 19 10.57 +/- 1.63 0.926% * 0.4292% (0.64 1.0 10.00 0.02 0.02) = 0.009% HG3 ARG+ 84 - QG2 ILE 19 6.14 +/- 0.68 5.241% * 0.0297% (0.45 1.0 1.00 0.02 0.02) = 0.003% HB3 LYS+ 81 - QG2 ILE 19 8.87 +/- 0.59 1.559% * 0.0640% (0.96 1.0 1.00 0.02 0.02) = 0.002% HD3 LYS+ 55 - QG2 ILE 19 12.31 +/- 1.87 0.725% * 0.0612% (0.92 1.0 1.00 0.02 0.02) = 0.001% HB ILE 100 - QG2 ILE 19 11.41 +/- 0.92 0.641% * 0.0456% (0.68 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 52 - QG2 ILE 19 11.59 +/- 0.94 0.625% * 0.0456% (0.68 1.0 1.00 0.02 0.02) = 0.001% HB3 MET 126 - QG2 ILE 19 25.07 +/- 8.95 0.187% * 0.0575% (0.86 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 4003 (1.10, 1.08, 21.52 ppm): 2 diagonal assignments: * QG2 THR 95 - QG2 THR 95 (0.37) kept QG2 THR 61 - QG2 THR 61 (0.10) kept Peak 4004 (8.96, 2.20, 34.06 ppm): 36 chemical-shift based assignments, quality = 0.543, support = 3.06, residual support = 24.2: * HN MET 97 - HG3 MET 97 3.66 +/- 1.02 28.170% * 32.3453% (0.68 3.07 17.14) = 55.511% kept HN ARG+ 22 - HB VAL 99 3.84 +/- 0.57 25.846% * 20.6137% (0.37 3.56 42.60) = 32.458% kept HN THR 96 - HG3 MET 97 6.61 +/- 1.18 6.419% * 12.6844% (0.30 2.68 8.01) = 4.961% kept HN ARG+ 22 - HG3 MET 97 5.58 +/- 1.40 10.135% * 3.0479% (0.36 0.55 0.20) = 1.882% kept HN MET 97 - HB VAL 99 7.93 +/- 0.74 2.778% * 10.3574% (0.71 0.94 1.09) = 1.753% kept HN PHE 21 - HB VAL 99 6.64 +/- 0.58 4.649% * 6.1038% (0.24 1.63 23.14) = 1.729% kept HN ILE 19 - HG3 MET 97 7.86 +/- 1.12 2.996% * 6.6140% (0.57 0.75 6.65) = 1.207% kept HN ARG+ 22 - HG2 GLN 102 10.77 +/- 1.78 1.466% * 3.4758% (0.20 1.14 0.02) = 0.310% kept HN ARG+ 22 - HG3 GLN 102 11.66 +/- 1.36 0.962% * 1.3823% (0.17 0.51 0.02) = 0.081% HN PHE 21 - HG3 MET 97 5.90 +/- 1.30 7.426% * 0.0720% (0.23 0.02 2.64) = 0.033% HN LEU 17 - HG3 MET 97 10.66 +/- 1.11 1.320% * 0.1949% (0.63 0.02 0.02) = 0.016% HN ILE 19 - HB VAL 99 10.98 +/- 0.92 1.025% * 0.1838% (0.59 0.02 0.02) = 0.011% HN LEU 17 - HB VAL 99 11.96 +/- 1.10 0.872% * 0.2031% (0.65 0.02 0.02) = 0.011% HN THR 96 - HB VAL 99 11.97 +/- 0.76 0.779% * 0.0987% (0.32 0.02 0.02) = 0.005% HN LEU 17 - HG2 MET 126 29.10 +/- 9.91 0.235% * 0.2341% (0.75 0.02 0.02) = 0.003% HN MET 97 - HG2 GLN 102 15.54 +/- 1.75 0.426% * 0.1153% (0.37 0.02 0.02) = 0.003% HN LEU 17 - HG3 MET 126 29.30 +/- 9.87 0.210% * 0.1853% (0.60 0.02 0.02) = 0.002% HN LEU 17 - HG2 GLN 102 18.52 +/- 3.23 0.352% * 0.1067% (0.34 0.02 0.02) = 0.002% HN MET 97 - HG3 GLN 102 16.37 +/- 1.51 0.336% * 0.1023% (0.33 0.02 0.02) = 0.002% HN MET 97 - HG2 MET 126 30.65 +/-10.28 0.120% * 0.2530% (0.81 0.02 0.02) = 0.002% HN LEU 17 - HG3 GLN 102 19.26 +/- 3.25 0.316% * 0.0946% (0.30 0.02 0.02) = 0.002% HN ILE 19 - HG2 MET 126 30.03 +/-10.03 0.135% * 0.2118% (0.68 0.02 0.02) = 0.002% HN PHE 21 - HG2 GLN 102 13.91 +/- 2.19 0.624% * 0.0394% (0.13 0.02 0.02) = 0.001% HN ARG+ 22 - HG2 MET 126 29.62 +/- 9.13 0.178% * 0.1334% (0.43 0.02 0.02) = 0.001% HN ILE 19 - HG2 GLN 102 18.59 +/- 2.36 0.236% * 0.0965% (0.31 0.02 0.02) = 0.001% HN MET 97 - HG3 MET 126 30.95 +/-10.00 0.106% * 0.2003% (0.64 0.02 0.02) = 0.001% HN ILE 19 - HG3 MET 126 30.25 +/- 9.92 0.124% * 0.1677% (0.54 0.02 0.02) = 0.001% HN ILE 19 - HG3 GLN 102 19.40 +/- 2.20 0.202% * 0.0856% (0.28 0.02 0.02) = 0.001% HN PHE 21 - HG3 GLN 102 14.76 +/- 1.88 0.485% * 0.0350% (0.11 0.02 0.02) = 0.001% HN PHE 21 - HG2 MET 126 28.94 +/- 9.28 0.187% * 0.0865% (0.28 0.02 0.02) = 0.001% HN ARG+ 22 - HG3 MET 126 29.98 +/- 8.78 0.147% * 0.1056% (0.34 0.02 0.02) = 0.001% HN THR 96 - HG2 MET 126 32.30 +/-11.59 0.104% * 0.1137% (0.37 0.02 0.02) = 0.001% HN PHE 21 - HG3 MET 126 29.25 +/- 9.04 0.160% * 0.0685% (0.22 0.02 0.02) = 0.001% HN THR 96 - HG2 GLN 102 19.51 +/- 1.75 0.203% * 0.0518% (0.17 0.02 0.02) = 0.001% HN THR 96 - HG3 MET 126 32.52 +/-11.42 0.098% * 0.0900% (0.29 0.02 0.02) = 0.001% HN THR 96 - HG3 GLN 102 20.32 +/- 1.56 0.172% * 0.0460% (0.15 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 4005 (8.96, 1.67, 34.43 ppm): 12 chemical-shift based assignments, quality = 0.942, support = 3.36, residual support = 17.0: * O HN MET 97 - HB3 MET 97 2.76 +/- 0.26 60.410% * 88.8562% (0.95 10.0 3.37 17.14) = 98.286% kept HN THR 96 - HB3 MET 97 5.16 +/- 0.43 11.341% * 6.6033% (0.43 1.0 3.31 8.01) = 1.371% kept HN ILE 19 - HB3 MET 97 7.33 +/- 0.83 3.521% * 2.7894% (0.80 1.0 0.75 6.65) = 0.180% kept HN ARG+ 22 - HB3 MET 97 6.18 +/- 1.02 6.368% * 1.2854% (0.50 1.0 0.55 0.20) = 0.150% kept HN PHE 21 - HB3 MET 97 5.86 +/- 1.23 12.969% * 0.0304% (0.32 1.0 0.02 2.64) = 0.007% HN LEU 17 - HB3 MET 97 10.51 +/- 1.63 1.403% * 0.0822% (0.88 1.0 0.02 0.02) = 0.002% HN ARG+ 22 - HB3 LYS+ 66 10.76 +/- 2.03 1.513% * 0.0456% (0.49 1.0 0.02 0.02) = 0.001% HN MET 97 - HB3 LYS+ 66 12.72 +/- 1.26 0.690% * 0.0865% (0.93 1.0 0.02 0.02) = 0.001% HN ILE 19 - HB3 LYS+ 66 15.75 +/- 1.91 0.389% * 0.0724% (0.77 1.0 0.02 0.02) = 0.001% HN LEU 17 - HB3 LYS+ 66 17.56 +/- 2.26 0.293% * 0.0801% (0.86 1.0 0.02 0.02) = 0.000% HN PHE 21 - HB3 LYS+ 66 13.32 +/- 1.84 0.728% * 0.0296% (0.32 1.0 0.02 0.17) = 0.000% HN THR 96 - HB3 LYS+ 66 15.68 +/- 1.68 0.375% * 0.0389% (0.42 1.0 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 4006 (4.96, 1.67, 34.43 ppm): 10 chemical-shift based assignments, quality = 0.851, support = 2.74, residual support = 16.9: * O HA MET 97 - HB3 MET 97 2.77 +/- 0.19 70.399% * 87.4513% (0.85 10.0 2.73 17.14) = 98.047% kept HA HIS+ 98 - HB3 MET 97 5.61 +/- 0.38 9.987% * 12.1952% (0.69 1.0 3.44 5.48) = 1.940% kept HA SER 69 - HB3 MET 97 6.69 +/- 2.21 9.759% * 0.0366% (0.36 1.0 0.02 0.02) = 0.006% HA HIS+ 98 - HB3 LYS+ 66 10.23 +/- 1.32 1.701% * 0.0690% (0.67 1.0 0.02 0.02) = 0.002% HA MET 97 - HB3 LYS+ 66 11.07 +/- 1.51 1.377% * 0.0852% (0.83 1.0 0.02 0.02) = 0.002% HA ILE 101 - HB3 LYS+ 66 10.35 +/- 3.02 2.467% * 0.0390% (0.38 1.0 0.02 7.91) = 0.002% HA SER 69 - HB3 LYS+ 66 10.27 +/- 0.82 1.520% * 0.0356% (0.35 1.0 0.02 0.02) = 0.001% HA ILE 101 - HB3 MET 97 12.20 +/- 1.52 1.194% * 0.0401% (0.39 1.0 0.02 0.02) = 0.001% HA ALA 33 - HB3 MET 97 11.15 +/- 1.13 1.345% * 0.0243% (0.24 1.0 0.02 0.02) = 0.001% HA ALA 33 - HB3 LYS+ 66 19.10 +/- 2.11 0.252% * 0.0237% (0.23 1.0 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 4007 (9.09, 1.66, 34.55 ppm): 4 chemical-shift based assignments, quality = 0.685, support = 4.77, residual support = 35.9: * O HN LYS+ 66 - HB3 LYS+ 66 2.96 +/- 0.51 95.131% * 99.7406% (0.69 10.0 4.77 35.93) = 99.995% kept HN LYS+ 66 - HB3 MET 97 11.07 +/- 1.68 3.338% * 0.0947% (0.65 1.0 0.02 0.02) = 0.003% HN GLU- 54 - HB3 LYS+ 66 17.59 +/- 2.68 0.881% * 0.0844% (0.58 1.0 0.02 0.02) = 0.001% HN GLU- 54 - HB3 MET 97 17.37 +/- 1.83 0.650% * 0.0802% (0.55 1.0 0.02 0.02) = 0.001% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 4008 (1.85, 1.85, 34.49 ppm): 3 diagonal assignments: HB3 LYS+ 60 - HB3 LYS+ 60 (0.83) kept * HB2 LYS+ 66 - HB2 LYS+ 66 (0.73) kept HB3 LYS+ 72 - HB3 LYS+ 72 (0.15) kept Peak 4009 (1.85, 1.66, 34.55 ppm): 22 chemical-shift based assignments, quality = 0.685, support = 3.58, residual support = 35.9: * O HB2 LYS+ 66 - HB3 LYS+ 66 1.75 +/- 0.00 88.539% * 98.3056% (0.69 10.0 3.58 35.93) = 99.989% kept HD2 PRO 59 - HB3 LYS+ 66 10.42 +/- 2.80 2.025% * 0.1154% (0.80 1.0 0.02 0.27) = 0.003% HB2 PRO 59 - HB3 LYS+ 66 10.68 +/- 3.01 3.361% * 0.0529% (0.37 1.0 0.02 0.27) = 0.002% HB VAL 94 - HB3 MET 97 8.59 +/- 1.82 1.501% * 0.1128% (0.79 1.0 0.02 0.02) = 0.002% HB3 LYS+ 72 - HB3 MET 97 10.85 +/- 1.40 0.459% * 0.1219% (0.85 1.0 0.02 0.02) = 0.001% HB3 LYS+ 72 - HB3 LYS+ 66 10.59 +/- 0.92 0.430% * 0.1283% (0.89 1.0 0.02 0.02) = 0.001% HB3 LYS+ 60 - HB3 LYS+ 66 12.11 +/- 1.90 0.368% * 0.1275% (0.89 1.0 0.02 0.02) = 0.001% HB2 LYS+ 66 - HB3 MET 97 10.98 +/- 1.42 0.422% * 0.0934% (0.65 1.0 0.02 0.02) = 0.000% HB3 ARG+ 84 - HB3 MET 97 9.18 +/- 0.96 0.697% * 0.0502% (0.35 1.0 0.02 0.02) = 0.000% HB2 PRO 104 - HB3 MET 97 19.00 +/- 4.57 0.223% * 0.1222% (0.85 1.0 0.02 0.02) = 0.000% HB2 PRO 104 - HB3 LYS+ 66 16.66 +/- 4.46 0.196% * 0.1286% (0.90 1.0 0.02 0.02) = 0.000% HD3 PRO 52 - HB3 LYS+ 66 14.79 +/- 2.56 0.478% * 0.0483% (0.34 1.0 0.02 0.02) = 0.000% HD2 PRO 59 - HB3 MET 97 15.05 +/- 1.86 0.165% * 0.1096% (0.76 1.0 0.02 0.02) = 0.000% HD3 PRO 52 - HB3 MET 97 12.51 +/- 1.42 0.277% * 0.0459% (0.32 1.0 0.02 0.02) = 0.000% HB VAL 94 - HB3 LYS+ 66 18.96 +/- 2.27 0.084% * 0.1187% (0.83 1.0 0.02 0.02) = 0.000% HB3 LYS+ 60 - HB3 MET 97 19.20 +/- 1.75 0.073% * 0.1211% (0.84 1.0 0.02 0.02) = 0.000% HB2 PRO 59 - HB3 MET 97 16.74 +/- 2.62 0.133% * 0.0502% (0.35 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 LYS+ 66 17.20 +/- 5.48 0.196% * 0.0231% (0.16 1.0 0.02 0.02) = 0.000% HB3 ARG+ 84 - HB3 LYS+ 66 18.66 +/- 1.60 0.079% * 0.0529% (0.37 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 MET 97 17.78 +/- 4.89 0.184% * 0.0219% (0.15 1.0 0.02 0.02) = 0.000% HG3 LYS+ 120 - HB3 MET 97 25.82 +/- 8.42 0.073% * 0.0242% (0.17 1.0 0.02 0.02) = 0.000% HG3 LYS+ 120 - HB3 LYS+ 66 27.17 +/- 5.58 0.038% * 0.0255% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 4011 (1.09, 1.85, 34.49 ppm): 9 chemical-shift based assignments, quality = 0.129, support = 2.88, residual support = 23.0: QG2 THR 61 - HB3 LYS+ 60 2.99 +/- 0.47 86.687% * 85.3498% (0.13 2.89 23.11) = 99.738% kept QG2 THR 95 - HB2 LYS+ 66 11.15 +/- 1.56 2.027% * 3.6316% (0.80 0.02 0.02) = 0.099% QG2 THR 79 - HB2 LYS+ 66 12.96 +/- 1.01 1.358% * 3.1571% (0.69 0.02 0.02) = 0.058% QG2 THR 95 - HB3 LYS+ 72 9.93 +/- 1.43 4.000% * 0.5904% (0.13 0.02 0.02) = 0.032% QG2 THR 61 - HB2 LYS+ 66 10.32 +/- 0.97 2.695% * 0.6708% (0.15 0.02 0.02) = 0.024% QG2 THR 95 - HB3 LYS+ 60 17.90 +/- 1.69 0.490% * 3.1979% (0.70 0.02 0.02) = 0.021% QG2 THR 79 - HB3 LYS+ 60 19.36 +/- 1.16 0.377% * 2.7801% (0.61 0.02 0.02) = 0.014% QG2 THR 79 - HB3 LYS+ 72 11.81 +/- 0.95 1.866% * 0.5132% (0.11 0.02 0.02) = 0.013% QG2 THR 61 - HB3 LYS+ 72 17.97 +/- 1.11 0.500% * 0.1091% (0.02 0.02 0.02) = 0.001% Distance limit 3.54 A violated in 0 structures by 0.01 A, kept. Peak 4012 (2.15, 2.40, 34.10 ppm): 10 chemical-shift based assignments, quality = 0.678, support = 4.76, residual support = 47.6: * O HB3 LYS+ 78 - HB2 LYS+ 78 1.75 +/- 0.00 70.733% * 93.6996% (0.68 10.0 1.00 4.79 48.06) = 98.915% kept HB3 GLU- 75 - HB2 LYS+ 78 3.71 +/- 1.48 18.358% * 2.0011% (0.43 1.0 1.00 0.67 0.02) = 0.548% kept HB2 ASP- 82 - HB2 LYS+ 78 4.18 +/- 0.79 10.496% * 3.4216% (0.18 1.0 1.00 2.83 7.18) = 0.536% kept T HB2 ASP- 28 - HB2 LYS+ 78 19.85 +/- 1.73 0.052% * 0.5497% (0.40 1.0 10.00 0.02 0.02) = 0.000% HB VAL 47 - HB2 LYS+ 78 14.84 +/- 1.29 0.128% * 0.0971% (0.71 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 45 - HB2 LYS+ 78 15.48 +/- 1.39 0.115% * 0.0270% (0.20 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HB2 LYS+ 78 25.13 +/- 4.84 0.029% * 0.0914% (0.67 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 104 - HB2 LYS+ 78 25.76 +/- 3.37 0.026% * 0.0705% (0.51 1.0 1.00 0.02 0.02) = 0.000% HG2 GLN 102 - HB2 LYS+ 78 22.18 +/- 1.86 0.037% * 0.0270% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB VAL 105 - HB2 LYS+ 78 26.33 +/- 2.96 0.025% * 0.0150% (0.11 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 4013 (1.64, 2.40, 34.10 ppm): 12 chemical-shift based assignments, quality = 0.241, support = 4.15, residual support = 48.0: * O HG3 LYS+ 78 - HB2 LYS+ 78 2.64 +/- 0.29 89.552% * 98.3895% (0.24 10.0 4.15 48.06) = 99.984% kept HG LEU 43 - HB2 LYS+ 78 9.72 +/- 0.93 2.136% * 0.1749% (0.43 1.0 0.02 0.02) = 0.004% HG3 ARG+ 84 - HB2 LYS+ 78 9.64 +/- 0.75 2.056% * 0.1404% (0.34 1.0 0.02 0.02) = 0.003% HB ILE 68 - HB2 LYS+ 78 11.30 +/- 0.78 1.379% * 0.1749% (0.43 1.0 0.02 0.02) = 0.003% HG2 ARG+ 22 - HB2 LYS+ 78 17.11 +/- 2.18 0.432% * 0.2784% (0.68 1.0 0.02 0.02) = 0.001% HB3 MET 97 - HB2 LYS+ 78 10.82 +/- 1.85 1.888% * 0.0571% (0.14 1.0 0.02 0.02) = 0.001% HB3 LYS+ 66 - HB2 LYS+ 78 13.13 +/- 1.46 1.017% * 0.0890% (0.22 1.0 0.02 0.02) = 0.001% HG12 ILE 101 - HB2 LYS+ 78 18.78 +/- 2.02 0.295% * 0.1866% (0.46 1.0 0.02 0.02) = 0.001% HG LEU 23 - HB2 LYS+ 78 19.99 +/- 1.07 0.237% * 0.2095% (0.51 1.0 0.02 0.02) = 0.001% HB ILE 100 - HB2 LYS+ 78 17.12 +/- 2.37 0.455% * 0.0802% (0.20 1.0 0.02 0.02) = 0.000% HB VAL 122 - HB2 LYS+ 78 30.46 +/- 9.17 0.193% * 0.1749% (0.43 1.0 0.02 0.02) = 0.000% HB3 MET 126 - HB2 LYS+ 78 35.97 +/-13.40 0.360% * 0.0445% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 4014 (0.94, 3.45, 67.62 ppm): 10 chemical-shift based assignments, quality = 0.472, support = 3.3, residual support = 34.3: * O QG2 VAL 80 - HA VAL 80 3.20 +/- 0.02 81.758% * 98.5375% (0.47 10.0 3.30 34.30) = 99.963% kept QD1 LEU 17 - HA VAL 80 8.42 +/- 1.68 6.434% * 0.1915% (0.92 1.0 0.02 0.02) = 0.015% QG2 VAL 73 - HA VAL 80 11.33 +/- 1.21 2.417% * 0.1756% (0.84 1.0 0.02 0.02) = 0.005% QG2 ILE 29 - HA VAL 80 11.08 +/- 0.89 2.101% * 0.1691% (0.81 1.0 0.02 0.02) = 0.004% QG2 VAL 62 - HA VAL 80 13.01 +/- 2.17 1.502% * 0.1915% (0.92 1.0 0.02 0.02) = 0.004% QG2 VAL 99 - HA VAL 80 9.77 +/- 0.83 3.080% * 0.0908% (0.43 1.0 0.02 0.02) = 0.003% HG12 ILE 68 - HA VAL 80 12.61 +/- 0.79 1.390% * 0.1391% (0.67 1.0 0.02 0.02) = 0.002% QG1 VAL 105 - HA VAL 80 20.57 +/- 2.73 0.391% * 0.1954% (0.94 1.0 0.02 0.02) = 0.001% HG3 LYS+ 110 - HA VAL 80 24.46 +/- 7.05 0.575% * 0.1228% (0.59 1.0 0.02 0.02) = 0.001% QG2 VAL 105 - HA VAL 80 20.89 +/- 2.69 0.352% * 0.1869% (0.89 1.0 0.02 0.02) = 0.001% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 4015 (0.94, 1.10, 22.36 ppm): 10 chemical-shift based assignments, quality = 0.336, support = 3.29, residual support = 27.4: QG2 VAL 80 - QG2 THR 79 2.79 +/- 0.19 89.264% * 93.7212% (0.34 3.30 27.39) = 99.912% kept QD1 LEU 17 - QG2 THR 79 9.77 +/- 1.51 2.983% * 0.8768% (0.52 0.02 0.02) = 0.031% QG2 VAL 62 - QG2 THR 79 11.49 +/- 1.91 1.627% * 0.7340% (0.43 0.02 0.02) = 0.014% QG2 VAL 73 - QG2 THR 79 10.80 +/- 0.96 1.745% * 0.6381% (0.38 0.02 0.02) = 0.013% QG2 ILE 29 - QG2 THR 79 11.99 +/- 0.77 1.198% * 0.6036% (0.36 0.02 0.02) = 0.009% HG12 ILE 68 - QG2 THR 79 13.50 +/- 0.61 0.840% * 0.7340% (0.43 0.02 0.02) = 0.007% QG2 VAL 99 - QG2 THR 79 11.20 +/- 0.68 1.469% * 0.2712% (0.16 0.02 0.02) = 0.005% HG3 LYS+ 110 - QG2 THR 79 23.28 +/- 6.21 0.352% * 0.6715% (0.40 0.02 0.02) = 0.003% QG1 VAL 105 - QG2 THR 79 19.98 +/- 2.06 0.266% * 0.8787% (0.52 0.02 0.02) = 0.003% QG2 VAL 105 - QG2 THR 79 20.26 +/- 2.05 0.256% * 0.8709% (0.51 0.02 0.02) = 0.003% Distance limit 2.87 A violated in 0 structures by 0.03 A, kept. Peak 4016 (0.94, 0.94, 22.36 ppm): 2 diagonal assignments: QG2 VAL 62 - QG2 VAL 62 (0.73) kept QG2 VAL 73 - QG2 VAL 73 (0.59) kept Reference assignment not found: QG2 VAL 80 - QG2 VAL 80 Peak 4017 (8.60, 0.94, 22.36 ppm): 15 chemical-shift based assignments, quality = 0.271, support = 4.32, residual support = 41.1: HN VAL 73 - QG2 VAL 73 1.96 +/- 0.15 91.234% * 93.2494% (0.27 4.32 41.14) = 99.955% kept HN LYS+ 20 - QG2 VAL 73 13.02 +/- 1.56 0.771% * 1.3855% (0.87 0.02 0.02) = 0.013% HN THR 39 - QG2 VAL 62 9.92 +/- 2.08 0.966% * 0.7198% (0.45 0.02 0.02) = 0.008% HN LYS+ 20 - QG2 VAL 62 13.47 +/- 2.07 0.390% * 1.4657% (0.92 0.02 0.02) = 0.007% HN VAL 80 - QG2 VAL 73 12.16 +/- 1.16 0.522% * 0.6267% (0.39 0.02 0.02) = 0.004% HN VAL 80 - QG2 VAL 62 13.11 +/- 2.24 0.399% * 0.6630% (0.42 0.02 0.02) = 0.003% HN LYS+ 20 - QG1 VAL 47 7.72 +/- 0.81 1.950% * 0.1282% (0.08 0.02 0.02) = 0.003% HN THR 39 - QG2 VAL 73 12.87 +/- 0.89 0.352% * 0.6804% (0.43 0.02 0.02) = 0.003% HN VAL 73 - QG2 VAL 62 13.41 +/- 2.33 0.372% * 0.4564% (0.29 0.02 0.02) = 0.002% HN SER 85 - QG2 VAL 73 14.76 +/- 1.57 0.344% * 0.2157% (0.14 0.02 0.02) = 0.001% HN THR 39 - QG1 VAL 47 9.76 +/- 0.52 0.807% * 0.0630% (0.04 0.02 0.02) = 0.001% HN SER 85 - QG2 VAL 62 16.38 +/- 2.40 0.212% * 0.2282% (0.14 0.02 0.02) = 0.001% HN VAL 80 - QG1 VAL 47 11.44 +/- 0.96 0.540% * 0.0580% (0.04 0.02 0.02) = 0.000% HN VAL 73 - QG1 VAL 47 11.96 +/- 1.14 0.513% * 0.0399% (0.03 0.02 0.02) = 0.000% HN SER 85 - QG1 VAL 47 11.51 +/- 1.17 0.629% * 0.0200% (0.01 0.02 0.02) = 0.000% Reference assignment not found: HN VAL 80 - QG2 VAL 80 Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 4018 (7.60, 0.90, 24.44 ppm): 4 chemical-shift based assignments, quality = 0.23, support = 1.14, residual support = 2.23: * HN LYS+ 78 - QG2 VAL 40 4.10 +/- 0.54 92.308% * 94.5214% (0.23 1.14 2.23) = 99.865% kept HD21 ASN 57 - QG2 VAL 40 16.95 +/- 3.11 4.755% * 1.1202% (0.16 0.02 0.02) = 0.061% HN ASP- 25 - QG2 VAL 40 16.84 +/- 1.09 1.619% * 2.2760% (0.32 0.02 0.02) = 0.042% HD21 ASN 15 - QG2 VAL 40 18.07 +/- 1.33 1.318% * 2.0824% (0.29 0.02 0.02) = 0.031% Distance limit 4.49 A violated in 0 structures by 0.09 A, kept. Peak 4019 (5.39, 0.90, 24.46 ppm): 1 chemical-shift based assignment, quality = 0.188, support = 2.76, residual support = 12.0: * T HA THR 79 - QG2 VAL 40 3.23 +/- 0.50 100.000% *100.0000% (0.19 10.00 2.76 11.99) = 100.000% kept Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 4020 (1.64, 0.91, 25.91 ppm): 12 chemical-shift based assignments, quality = 0.498, support = 3.47, residual support = 23.0: * T HG LEU 43 - QD1 LEU 67 5.10 +/- 1.24 15.766% * 44.0081% (0.52 10.00 2.27 6.13) = 45.408% kept T HB ILE 68 - QD1 LEU 67 5.23 +/- 0.83 15.375% * 44.0081% (0.52 10.00 4.64 43.30) = 44.281% kept HB3 LYS+ 66 - QD1 LEU 67 5.09 +/- 1.31 21.406% * 5.2325% (0.26 1.00 4.67 12.55) = 7.330% kept HB ILE 100 - QD1 LEU 67 7.24 +/- 2.02 11.856% * 2.1543% (0.24 1.00 2.14 9.70) = 1.671% kept HG2 ARG+ 22 - QD1 LEU 67 8.30 +/- 1.93 4.112% * 3.0960% (0.83 1.00 0.88 0.02) = 0.833% kept HG12 ILE 101 - QD1 LEU 67 8.81 +/- 2.21 6.617% * 0.9185% (0.55 1.00 0.39 0.02) = 0.398% kept HG3 ARG+ 84 - QD1 LEU 67 10.35 +/- 1.39 1.646% * 0.4356% (0.42 1.00 0.25 0.02) = 0.047% HB3 MET 97 - QD1 LEU 67 5.34 +/- 1.43 16.487% * 0.0144% (0.17 1.00 0.02 0.02) = 0.015% HG LEU 23 - QD1 LEU 67 9.24 +/- 1.86 3.104% * 0.0527% (0.62 1.00 0.02 0.02) = 0.011% HG3 LYS+ 78 - QD1 LEU 67 9.71 +/- 2.20 2.875% * 0.0247% (0.29 1.00 0.02 0.02) = 0.005% HB VAL 122 - QD1 LEU 67 20.18 +/- 6.15 0.362% * 0.0440% (0.52 1.00 0.02 0.02) = 0.001% HB3 MET 126 - QD1 LEU 67 25.85 +/- 8.32 0.394% * 0.0112% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.21 A, kept. Peak 4021 (1.46, 5.56, 52.82 ppm): 8 chemical-shift based assignments, quality = 0.842, support = 6.24, residual support = 135.2: * O T HB3 LEU 67 - HA LEU 67 2.84 +/- 0.16 76.847% * 99.5146% (0.84 10.0 10.00 6.24 135.20) = 99.979% kept HG2 PRO 59 - HA LEU 67 10.67 +/- 2.66 8.822% * 0.0813% (0.69 1.0 1.00 0.02 0.02) = 0.009% HB3 LYS+ 44 - HA LEU 67 7.39 +/- 1.32 7.514% * 0.0534% (0.45 1.0 1.00 0.02 2.30) = 0.005% HG13 ILE 48 - HA LEU 67 10.04 +/- 1.59 2.282% * 0.0960% (0.81 1.0 1.00 0.02 0.02) = 0.003% QB ALA 70 - HA LEU 67 9.14 +/- 0.18 2.343% * 0.0494% (0.42 1.0 1.00 0.02 0.02) = 0.002% HG3 LYS+ 60 - HA LEU 67 12.60 +/- 1.73 1.214% * 0.0813% (0.69 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 52 - HA LEU 67 14.20 +/- 1.85 0.743% * 0.1013% (0.86 1.0 1.00 0.02 0.02) = 0.001% HG LEU 90 - HA LEU 67 20.86 +/- 3.02 0.235% * 0.0226% (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 4022 (1.65, 5.56, 52.82 ppm): 12 chemical-shift based assignments, quality = 0.525, support = 4.63, residual support = 19.6: HB3 LYS+ 66 - HA LEU 67 5.15 +/- 0.48 20.894% * 60.1488% (0.66 4.82 12.55) = 62.835% kept HB ILE 68 - HA LEU 67 4.77 +/- 0.39 25.311% * 19.3291% (0.17 5.98 43.30) = 24.461% kept HB ILE 100 - HA LEU 67 7.15 +/- 2.17 14.667% * 14.5749% (0.62 1.23 9.70) = 10.688% kept HG LEU 43 - HA LEU 67 7.64 +/- 1.27 7.814% * 3.4880% (0.17 1.08 6.13) = 1.363% kept HG12 ILE 101 - HA LEU 67 8.99 +/- 1.69 6.532% * 1.2253% (0.19 0.34 0.02) = 0.400% kept HB3 MET 97 - HA LEU 67 6.62 +/- 1.49 14.172% * 0.1983% (0.52 0.02 0.02) = 0.141% kept HG2 ARG+ 22 - HA LEU 67 8.69 +/- 1.89 5.296% * 0.2836% (0.75 0.02 0.02) = 0.075% HG3 ARG+ 84 - HA LEU 67 13.60 +/- 1.20 1.100% * 0.3018% (0.79 0.02 0.02) = 0.017% HG LEU 23 - HA LEU 67 10.21 +/- 1.29 2.837% * 0.0909% (0.24 0.02 0.02) = 0.013% HB3 LYS+ 81 - HA LEU 67 15.43 +/- 0.96 0.726% * 0.1227% (0.32 0.02 0.02) = 0.004% HB3 MET 126 - HA LEU 67 30.74 +/- 9.35 0.219% * 0.1720% (0.45 0.02 0.02) = 0.002% HB VAL 122 - HA LEU 67 24.01 +/- 6.75 0.433% * 0.0647% (0.17 0.02 0.02) = 0.001% Distance limit 4.29 A violated in 0 structures by 0.01 A, kept. Peak 4023 (1.41, 5.56, 52.82 ppm): 14 chemical-shift based assignments, quality = 0.819, support = 5.26, residual support = 130.0: * O HG LEU 67 - HA LEU 67 3.23 +/- 0.60 46.112% * 88.0697% (0.84 10.0 5.31 135.20) = 94.794% kept HG13 ILE 68 - HA LEU 67 4.40 +/- 0.79 24.265% * 6.8237% (0.24 1.0 5.46 43.30) = 3.865% kept HG13 ILE 100 - HA LEU 67 7.11 +/- 2.83 12.366% * 4.5789% (0.83 1.0 1.06 9.70) = 1.322% kept HD3 LYS+ 44 - HA LEU 67 7.84 +/- 1.54 5.543% * 0.0617% (0.59 1.0 0.02 2.30) = 0.008% HD3 LYS+ 20 - HA LEU 67 11.15 +/- 2.17 1.978% * 0.0617% (0.59 1.0 0.02 0.02) = 0.003% QG2 THR 38 - HA LEU 67 9.56 +/- 0.68 2.242% * 0.0437% (0.42 1.0 0.02 0.02) = 0.002% HG3 ARG+ 22 - HA LEU 67 9.17 +/- 1.80 2.649% * 0.0306% (0.29 1.0 0.02 0.02) = 0.002% QB ALA 93 - HA LEU 67 14.71 +/- 1.86 0.746% * 0.0867% (0.83 1.0 0.02 0.02) = 0.002% QB ALA 37 - HA LEU 67 15.09 +/- 0.61 0.521% * 0.0891% (0.85 1.0 0.02 0.02) = 0.001% HG3 LYS+ 55 - HA LEU 67 14.59 +/- 3.21 0.787% * 0.0306% (0.29 1.0 0.02 0.02) = 0.001% QB ALA 91 - HA LEU 67 17.47 +/- 1.83 0.428% * 0.0509% (0.49 1.0 0.02 0.02) = 0.001% HD3 LYS+ 113 - HA LEU 67 19.89 +/- 6.38 0.526% * 0.0337% (0.32 1.0 0.02 0.02) = 0.000% QG2 THR 39 - HA LEU 67 11.51 +/- 0.60 1.217% * 0.0139% (0.13 1.0 0.02 0.02) = 0.000% HG3 LYS+ 113 - HA LEU 67 19.51 +/- 6.48 0.620% * 0.0250% (0.24 1.0 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 4024 (0.81, 5.57, 52.81 ppm): 8 chemical-shift based assignments, quality = 0.916, support = 6.39, residual support = 131.2: * T QD2 LEU 67 - HA LEU 67 3.58 +/- 0.36 60.130% * 92.6040% (0.93 10.00 6.52 135.20) = 96.816% kept QD1 ILE 100 - HA LEU 67 6.28 +/- 2.51 25.631% * 7.1149% (0.60 1.00 2.38 9.70) = 3.171% kept QD2 LEU 17 - HA LEU 67 8.76 +/- 1.59 5.497% * 0.0742% (0.74 1.00 0.02 0.02) = 0.007% QD1 ILE 29 - HA LEU 67 8.96 +/- 0.89 4.656% * 0.0286% (0.29 1.00 0.02 0.02) = 0.002% QG1 VAL 94 - HA LEU 67 11.17 +/- 0.99 2.259% * 0.0524% (0.52 1.00 0.02 0.02) = 0.002% QD2 LEU 90 - HA LEU 67 17.74 +/- 2.21 0.585% * 0.0831% (0.83 1.00 0.02 0.02) = 0.001% QG1 VAL 13 - HA LEU 67 18.88 +/- 3.14 0.626% * 0.0286% (0.29 1.00 0.02 0.02) = 0.000% HG2 LYS+ 117 - HA LEU 67 22.00 +/- 6.00 0.616% * 0.0143% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 4025 (0.73, 5.57, 52.81 ppm): 9 chemical-shift based assignments, quality = 0.89, support = 4.55, residual support = 34.1: QD1 ILE 68 - HA LEU 67 3.56 +/- 1.14 35.128% * 46.1773% (0.89 5.15 43.30) = 73.742% kept HG3 LYS+ 66 - HA LEU 67 5.79 +/- 0.69 11.690% * 32.3187% (0.88 3.68 12.55) = 17.176% kept QG2 VAL 65 - HA LEU 67 6.16 +/- 0.87 10.492% * 14.1044% (0.92 1.53 0.22) = 6.727% kept HG3 LYS+ 44 - HA LEU 67 6.71 +/- 1.42 7.612% * 5.6225% (0.88 0.64 2.30) = 1.946% kept QG2 ILE 101 - HA LEU 67 8.63 +/- 1.41 3.993% * 1.3529% (0.40 0.34 0.02) = 0.246% kept HG LEU 74 - HA LEU 67 4.95 +/- 0.80 17.863% * 0.1051% (0.52 0.02 29.63) = 0.085% QG1 VAL 40 - HA LEU 67 6.07 +/- 1.05 8.111% * 0.1756% (0.88 0.02 0.02) = 0.065% QG2 ILE 48 - HA LEU 67 10.72 +/- 1.16 1.772% * 0.1148% (0.57 0.02 0.02) = 0.009% QG2 THR 96 - HA LEU 67 8.73 +/- 1.08 3.339% * 0.0286% (0.14 0.02 0.02) = 0.004% Distance limit 4.18 A violated in 0 structures by 0.03 A, kept. Peak 4026 (6.88, 0.81, 27.87 ppm): 4 chemical-shift based assignments, quality = 0.805, support = 2.13, residual support = 11.6: * QD PHE 21 - QD2 LEU 67 4.19 +/- 0.74 27.652% * 88.6115% (0.99 2.31 11.60) = 77.287% kept HZ PHE 21 - QD2 LEU 67 2.67 +/- 0.65 71.303% * 10.0894% (0.17 1.50 11.60) = 22.691% kept HD21 ASN 119 - QD2 LEU 67 20.30 +/- 6.84 0.502% * 0.7413% (0.96 0.02 0.02) = 0.012% HD22 ASN 15 - QD2 LEU 67 15.11 +/- 1.82 0.542% * 0.5578% (0.72 0.02 0.02) = 0.010% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 4027 (0.03, 4.00, 70.67 ppm): 1 chemical-shift based assignment, quality = 0.904, support = 4.18, residual support = 44.2: * T QG2 ILE 19 - HB THR 95 2.32 +/- 0.75 100.000% *100.0000% (0.90 10.00 4.18 44.17) = 100.000% kept Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 4028 (8.51, 1.89, 37.10 ppm): 1 chemical-shift based assignment, quality = 0.244, support = 0.02, residual support = 0.02: HN GLU- 10 - HG2 GLU- 18 12.14 +/- 3.95 100.000% *100.0000% (0.24 0.02 0.02) = 100.000% kept Reference assignment not found: HN GLU- 18 - HG2 GLU- 18 Distance limit 4.17 A violated in 19 structures by 7.97 A, eliminated. Peak unassigned. Peak 4030 (8.99, 1.72, 31.20 ppm): 2 chemical-shift based assignments, quality = 0.554, support = 0.988, residual support = 1.27: HN ILE 19 - HB2 GLN 16 5.96 +/- 0.60 78.009% * 99.2120% (0.55 0.99 1.27) = 99.777% kept HN MET 97 - HB2 GLN 16 11.16 +/- 2.44 21.991% * 0.7880% (0.22 0.02 0.02) = 0.223% kept Reference assignment not found: HN LEU 17 - HB2 GLN 16 Distance limit 4.23 A violated in 13 structures by 1.60 A, kept. Peak 4031 (1.15, 1.72, 31.21 ppm): 7 chemical-shift based assignments, quality = 0.822, support = 1.6, residual support = 3.0: QB ALA 33 - HB2 GLN 16 7.60 +/- 2.58 31.439% * 73.0120% (0.94 1.88 3.99) = 71.314% kept HG3 LYS+ 32 - HB2 GLN 16 6.42 +/- 2.07 41.033% * 20.9454% (0.54 0.94 0.58) = 26.701% kept QG2 THR 106 - HB2 GLN 16 16.53 +/- 5.40 12.526% * 4.6934% (0.32 0.35 0.02) = 1.827% kept HB2 LEU 43 - HB2 GLN 16 11.91 +/- 1.11 6.312% * 0.3519% (0.43 0.02 0.02) = 0.069% HG3 PRO 59 - HB2 GLN 16 16.34 +/- 2.90 2.657% * 0.5392% (0.65 0.02 0.02) = 0.045% HD3 LYS+ 111 - HB2 GLN 16 18.68 +/- 6.32 3.233% * 0.3519% (0.43 0.02 0.02) = 0.035% QG2 THR 61 - HB2 GLN 16 15.69 +/- 2.85 2.800% * 0.1062% (0.13 0.02 0.02) = 0.009% Distance limit 3.93 A violated in 7 structures by 1.18 A, kept. Peak 4032 (0.84, 1.36, 45.37 ppm): 9 chemical-shift based assignments, quality = 0.31, support = 5.44, residual support = 108.9: * O T QD2 LEU 17 - HB3 LEU 17 2.51 +/- 0.38 58.870% * 77.0187% (0.30 10.0 10.00 5.58 113.82) = 95.386% kept QG1 VAL 94 - HB3 LEU 17 6.06 +/- 1.15 9.587% * 19.2419% (0.51 1.0 1.00 2.93 4.00) = 3.881% kept QD1 ILE 29 - HB3 LEU 17 5.09 +/- 1.57 11.398% * 2.8522% (0.77 1.0 1.00 0.29 30.68) = 0.684% kept QG1 VAL 13 - HB3 LEU 17 10.46 +/- 2.34 3.353% * 0.1998% (0.77 1.0 1.00 0.02 0.02) = 0.014% QG2 VAL 13 - HB3 LEU 17 9.21 +/- 2.14 2.620% * 0.2446% (0.95 1.0 1.00 0.02 0.02) = 0.013% QD1 LEU 90 - HB3 LEU 17 11.21 +/- 3.53 6.874% * 0.0770% (0.30 1.0 1.00 0.02 0.02) = 0.011% QD2 LEU 90 - HB3 LEU 17 11.13 +/- 3.15 6.355% * 0.0556% (0.22 1.0 1.00 0.02 0.02) = 0.007% HG2 LYS+ 117 - HB3 LEU 17 19.83 +/- 7.93 0.403% * 0.2408% (0.93 1.0 1.00 0.02 0.02) = 0.002% QG2 ILE 100 - HB3 LEU 17 13.06 +/- 1.65 0.540% * 0.0694% (0.27 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 4033 (0.70, 1.36, 45.37 ppm): 10 chemical-shift based assignments, quality = 0.67, support = 2.42, residual support = 15.1: T QG2 VAL 94 - HB3 LEU 17 7.49 +/- 1.49 15.606% * 70.7995% (0.66 10.00 1.73 4.00) = 56.564% kept HG12 ILE 19 - HB3 LEU 17 5.12 +/- 1.49 34.039% * 13.5028% (0.63 1.00 3.51 29.80) = 23.529% kept QD1 ILE 19 - HB3 LEU 17 5.34 +/- 1.06 27.172% * 14.0913% (0.74 1.00 3.10 29.80) = 19.601% kept T QG2 THR 96 - HB3 LEU 17 10.77 +/- 1.10 3.765% * 1.0974% (0.89 10.00 0.02 0.02) = 0.212% kept QG2 ILE 48 - HB3 LEU 17 10.25 +/- 2.27 5.545% * 0.1134% (0.92 1.00 0.02 0.02) = 0.032% QG1 VAL 65 - HB3 LEU 17 11.28 +/- 2.41 4.725% * 0.1186% (0.97 1.00 0.02 0.02) = 0.029% QG2 ILE 101 - HB3 LEU 17 12.39 +/- 1.46 3.061% * 0.1185% (0.96 1.00 0.02 0.02) = 0.019% QG2 ILE 68 - HB3 LEU 17 14.42 +/- 0.97 1.429% * 0.0817% (0.66 1.00 0.02 0.02) = 0.006% HG LEU 74 - HB3 LEU 17 13.25 +/- 1.58 1.825% * 0.0533% (0.43 1.00 0.02 0.02) = 0.005% QG1 VAL 62 - HB3 LEU 17 13.42 +/- 2.78 2.834% * 0.0235% (0.19 1.00 0.02 0.02) = 0.003% Distance limit 4.22 A violated in 0 structures by 0.33 A, kept. Peak 4034 (0.69, 1.75, 45.37 ppm): 9 chemical-shift based assignments, quality = 0.991, support = 2.9, residual support = 27.7: HG12 ILE 19 - HB2 LEU 17 4.46 +/- 1.18 39.272% * 41.9719% (0.99 1.00 3.20 29.80) = 54.251% kept QD1 ILE 19 - HB2 LEU 17 4.74 +/- 1.03 30.916% * 37.1828% (1.00 1.00 2.81 29.80) = 37.835% kept QG2 VAL 94 - HB2 LEU 17 7.47 +/- 1.36 13.077% * 17.2397% (1.00 1.00 1.30 4.00) = 7.420% kept T QG2 ILE 48 - HB2 LEU 17 10.16 +/- 2.34 4.879% * 2.6418% (1.00 10.00 0.02 0.02) = 0.424% kept QG1 VAL 65 - HB2 LEU 17 11.15 +/- 2.41 3.607% * 0.1820% (0.69 1.00 0.02 0.02) = 0.022% QG1 VAL 62 - HB2 LEU 17 13.12 +/- 2.82 2.445% * 0.1607% (0.61 1.00 0.02 0.02) = 0.013% QG2 ILE 101 - HB2 LEU 17 12.72 +/- 1.56 1.687% * 0.2279% (0.86 1.00 0.02 0.02) = 0.013% QG2 THR 96 - HB2 LEU 17 10.79 +/- 1.04 2.971% * 0.1290% (0.49 1.00 0.02 0.02) = 0.013% QG2 ILE 68 - HB2 LEU 17 14.26 +/- 1.02 1.145% * 0.2644% (1.00 1.00 0.02 0.02) = 0.010% Distance limit 4.06 A violated in 0 structures by 0.14 A, kept. Peak 4035 (0.02, 1.08, 21.52 ppm): 2 chemical-shift based assignments, quality = 0.982, support = 3.91, residual support = 44.2: * T QG2 ILE 19 - QG2 THR 95 2.19 +/- 0.63 99.037% * 99.8015% (0.98 10.00 3.91 44.17) = 99.998% kept T QG2 ILE 19 - QG2 THR 61 12.66 +/- 1.03 0.963% * 0.1985% (0.20 10.00 0.02 0.02) = 0.002% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 4036 (4.96, 2.28, 34.06 ppm): 5 chemical-shift based assignments, quality = 0.0433, support = 0.02, residual support = 1.08: HA MET 97 - HG3 GLN 16 14.69 +/- 2.52 16.547% * 30.4837% (0.06 0.02 0.02) = 27.350% kept HA ALA 33 - HG3 GLN 16 9.35 +/- 2.54 43.611% * 11.2643% (0.02 0.02 3.99) = 26.636% kept HA HIS+ 98 - HG3 GLN 16 14.51 +/- 2.65 16.266% * 29.2234% (0.06 0.02 0.02) = 25.775% kept HA ILE 101 - HG3 GLN 16 16.08 +/- 3.42 16.568% * 17.7643% (0.03 0.02 0.02) = 15.958% kept HA SER 69 - HG3 GLN 16 18.73 +/- 3.24 7.009% * 11.2643% (0.02 0.02 0.02) = 4.281% kept Distance limit 4.21 A violated in 16 structures by 4.09 A, eliminated. Peak unassigned. Peak 4037 (2.28, 2.28, 34.06 ppm): 10 chemical-shift based assignments, quality = 0.0407, support = 0.02, residual support = 0.02: T HB VAL 80 - HG3 GLN 16 14.65 +/- 1.61 12.652% * 27.4292% (0.05 10.00 0.02 0.02) = 34.823% kept T HG3 GLU- 54 - HG3 GLN 16 13.83 +/- 3.83 20.318% * 13.6209% (0.02 10.00 0.02 0.02) = 27.771% kept T HG3 GLU- 107 - HG3 GLN 16 19.14 +/- 6.76 10.909% * 11.1024% (0.02 10.00 0.02 0.02) = 12.153% kept T HG3 GLU- 75 - HG3 GLN 16 23.83 +/- 2.23 3.013% * 30.5167% (0.05 10.00 0.02 0.02) = 9.228% kept HG2 PRO 112 - HG3 GLN 16 16.87 +/- 6.32 10.853% * 3.8157% (0.07 1.00 0.02 0.02) = 4.156% kept HB3 PRO 112 - HG3 GLN 16 17.31 +/- 6.58 11.137% * 3.6060% (0.06 1.00 0.02 0.02) = 4.030% kept HB2 LYS+ 44 - HG3 GLN 16 17.14 +/- 2.22 7.257% * 3.8537% (0.07 1.00 0.02 0.02) = 2.806% kept HB3 LYS+ 117 - HG3 GLN 16 20.30 +/- 7.25 9.067% * 3.0517% (0.05 1.00 0.02 0.02) = 2.777% kept HB3 PRO 116 - HG3 GLN 16 19.98 +/- 7.44 8.343% * 1.6416% (0.03 1.00 0.02 0.02) = 1.374% kept HG2 GLU- 64 - HG3 GLN 16 19.48 +/- 4.24 6.451% * 1.3621% (0.02 1.00 0.02 0.02) = 0.882% kept Distance limit 2.47 A violated in 19 structures by 6.53 A, eliminated. Peak unassigned. Peak 4038 (0.02, 2.28, 34.06 ppm): 1 chemical-shift based assignment, quality = 0.0638, support = 0.02, residual support = 1.27: T QG2 ILE 19 - HG3 GLN 16 9.35 +/- 1.06 100.000% *100.0000% (0.06 10.00 0.02 1.27) = 100.000% kept Distance limit 4.14 A violated in 20 structures by 5.21 A, eliminated. Peak unassigned. Peak 4039 (2.19, 2.20, 34.06 ppm): 6 diagonal assignments: HG2 MET 126 - HG2 MET 126 (0.81) kept HB VAL 99 - HB VAL 99 (0.54) kept HG3 MET 126 - HG3 MET 126 (0.29) kept * HG3 MET 97 - HG3 MET 97 (0.23) kept HG2 GLN 102 - HG2 GLN 102 (0.18) kept HG3 GLN 102 - HG3 GLN 102 (0.04) kept Peak 4040 (1.68, 2.28, 34.06 ppm): 9 chemical-shift based assignments, quality = 0.0633, support = 0.689, residual support = 0.917: HG13 ILE 19 - HG3 GLN 16 10.31 +/- 0.93 21.392% * 63.5210% (0.07 1.00 0.95 1.27) = 71.674% kept T HG2 PRO 52 - HG3 GLN 16 10.50 +/- 3.71 27.160% * 11.7705% (0.06 10.00 0.02 0.02) = 16.862% kept T HB3 MET 97 - HG3 GLN 16 13.07 +/- 2.34 14.349% * 9.1161% (0.05 10.00 0.02 0.02) = 6.899% kept T HG3 ARG+ 84 - HG3 GLN 16 16.45 +/- 2.29 6.996% * 4.3494% (0.02 10.00 0.02 0.02) = 1.605% kept T HB3 LYS+ 66 - HG3 GLN 16 19.17 +/- 2.52 3.672% * 6.8592% (0.03 10.00 0.02 0.02) = 1.329% kept HD3 LYS+ 55 - HG3 GLN 16 12.78 +/- 2.78 12.680% * 1.3967% (0.07 1.00 0.02 0.02) = 0.934% kept HB3 MET 126 - HG3 GLN 16 28.06 +/- 9.74 4.537% * 1.0233% (0.05 1.00 0.02 0.02) = 0.245% kept HB3 LYS+ 81 - HG3 GLN 16 19.90 +/- 2.21 3.612% * 1.2224% (0.06 1.00 0.02 0.02) = 0.233% kept HB ILE 100 - HG3 GLN 16 17.98 +/- 2.60 5.600% * 0.7414% (0.04 1.00 0.02 0.02) = 0.219% kept Distance limit 3.18 A violated in 20 structures by 4.74 A, eliminated. Peak unassigned. Peak 4041 (1.68, 2.20, 34.06 ppm): 54 chemical-shift based assignments, quality = 0.495, support = 1.67, residual support = 8.27: * O T HB3 MET 97 - HG3 MET 97 2.67 +/- 0.24 21.231% * 38.9411% (0.44 10.0 10.00 2.45 17.14) = 45.426% kept O HB3 MET 126 - HG2 MET 126 2.65 +/- 0.27 22.515% * 26.2475% (0.59 10.0 1.00 1.00 0.69) = 32.471% kept O HB3 MET 126 - HG3 MET 126 2.84 +/- 0.24 18.281% * 20.7765% (0.47 10.0 1.00 1.00 0.69) = 20.869% kept HB ILE 100 - HB VAL 99 5.72 +/- 0.61 2.437% * 5.2116% (0.37 1.0 1.00 3.16 13.49) = 0.698% kept HG13 ILE 19 - HG3 MET 97 6.70 +/- 1.50 2.750% * 2.1309% (0.64 1.0 1.00 0.75 6.65) = 0.322% kept HB3 MET 97 - HB VAL 99 7.76 +/- 0.95 0.946% * 2.3076% (0.46 1.0 1.00 1.14 1.09) = 0.120% kept T HG2 PRO 52 - HG3 GLN 102 13.86 +/- 3.86 1.011% * 0.2441% (0.28 1.0 10.00 0.02 0.02) = 0.014% T HB3 LYS+ 66 - HG3 MET 97 10.29 +/- 1.79 0.554% * 0.2930% (0.33 1.0 10.00 0.02 0.02) = 0.009% HD3 LYS+ 55 - HG2 GLN 102 12.79 +/- 3.92 4.938% * 0.0327% (0.37 1.0 1.00 0.02 0.02) = 0.009% T HG2 PRO 52 - HG3 MET 126 26.21 +/-10.78 0.299% * 0.4780% (0.54 1.0 10.00 0.02 0.02) = 0.008% HD3 LYS+ 55 - HG3 GLN 102 13.36 +/- 4.34 4.906% * 0.0290% (0.33 1.0 1.00 0.02 0.02) = 0.008% HB ILE 100 - HG2 GLN 102 6.40 +/- 2.10 5.931% * 0.0173% (0.20 1.0 1.00 0.02 0.02) = 0.006% T HB3 LYS+ 66 - HG3 GLN 102 12.31 +/- 4.57 0.711% * 0.1422% (0.16 1.0 10.00 0.02 0.02) = 0.006% T HG3 ARG+ 84 - HG3 MET 97 9.89 +/- 1.40 0.483% * 0.1858% (0.21 1.0 10.00 0.02 0.02) = 0.005% T HG2 PRO 52 - HG3 MET 97 13.85 +/- 1.64 0.159% * 0.5028% (0.57 1.0 10.00 0.02 0.02) = 0.004% HG2 PRO 52 - HG2 GLN 102 13.22 +/- 3.67 2.246% * 0.0275% (0.31 1.0 1.00 0.02 0.02) = 0.003% HB ILE 100 - HG3 GLN 102 7.05 +/- 1.98 3.383% * 0.0154% (0.17 1.0 1.00 0.02 0.02) = 0.003% HD3 LYS+ 55 - HB VAL 99 10.37 +/- 2.79 0.832% * 0.0622% (0.70 1.0 1.00 0.02 0.02) = 0.003% HD3 LYS+ 55 - HG2 MET 126 26.05 +/- 9.85 0.596% * 0.0717% (0.81 1.0 1.00 0.02 0.02) = 0.002% HB3 LYS+ 66 - HB VAL 99 8.34 +/- 2.13 1.320% * 0.0305% (0.34 1.0 1.00 0.02 0.02) = 0.002% HG2 PRO 52 - HG2 MET 126 25.81 +/-10.84 0.441% * 0.0604% (0.68 1.0 1.00 0.02 0.02) = 0.001% HG13 ILE 19 - HB VAL 99 10.34 +/- 1.22 0.443% * 0.0593% (0.67 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 52 - HB VAL 99 10.16 +/- 1.69 0.478% * 0.0524% (0.59 1.0 1.00 0.02 0.18) = 0.001% T HB3 MET 97 - HG3 GLN 102 16.57 +/- 1.41 0.090% * 0.1890% (0.21 1.0 10.00 0.02 0.02) = 0.001% HD3 LYS+ 55 - HG3 MET 126 26.52 +/- 9.54 0.287% * 0.0567% (0.64 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 55 - HG3 MET 97 14.46 +/- 3.37 0.251% * 0.0597% (0.67 1.0 1.00 0.02 0.02) = 0.001% HB ILE 100 - HG3 MET 97 10.71 +/- 1.68 0.427% * 0.0317% (0.36 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 81 - HG3 MET 97 12.89 +/- 1.64 0.211% * 0.0522% (0.59 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 66 - HG2 GLN 102 11.70 +/- 4.21 0.663% * 0.0160% (0.18 1.0 1.00 0.02 0.02) = 0.001% T HB3 MET 97 - HG3 MET 126 31.71 +/-10.03 0.026% * 0.3702% (0.42 1.0 10.00 0.02 0.02) = 0.001% T HG3 ARG+ 84 - HG3 MET 126 34.30 +/-13.11 0.051% * 0.1766% (0.20 1.0 10.00 0.02 0.02) = 0.000% T HB3 LYS+ 66 - HG3 MET 126 32.98 +/- 8.42 0.023% * 0.2785% (0.31 1.0 10.00 0.02 0.02) = 0.000% HB3 LYS+ 81 - HG2 MET 126 36.15 +/-14.31 0.064% * 0.0627% (0.71 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 81 - HB VAL 99 18.53 +/- 1.30 0.064% * 0.0544% (0.61 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 81 - HG3 MET 126 36.32 +/-14.17 0.054% * 0.0496% (0.56 1.0 1.00 0.02 0.02) = 0.000% T HG3 ARG+ 84 - HG3 GLN 102 24.24 +/- 1.81 0.028% * 0.0902% (0.10 1.0 10.00 0.02 0.02) = 0.000% HB3 MET 97 - HG2 GLN 102 15.74 +/- 1.81 0.110% * 0.0213% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 126 - HB VAL 99 28.26 +/- 8.74 0.050% * 0.0456% (0.51 1.0 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HG2 GLN 102 18.31 +/- 1.83 0.068% * 0.0312% (0.35 1.0 1.00 0.02 0.02) = 0.000% HB ILE 100 - HG2 MET 126 30.65 +/- 9.31 0.053% * 0.0380% (0.43 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 84 - HB VAL 99 15.76 +/- 1.22 0.103% * 0.0194% (0.22 1.0 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HG2 MET 126 30.85 +/- 9.88 0.029% * 0.0684% (0.77 1.0 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HG3 GLN 102 19.15 +/- 1.62 0.059% * 0.0276% (0.31 1.0 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HG3 MET 126 31.10 +/- 9.71 0.026% * 0.0541% (0.61 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 126 - HG3 MET 97 30.66 +/-10.44 0.032% * 0.0437% (0.49 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 97 - HG2 MET 126 31.40 +/-10.31 0.029% * 0.0468% (0.53 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 126 - HG2 GLN 102 28.70 +/- 8.73 0.055% * 0.0239% (0.27 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 126 - HG3 GLN 102 28.71 +/- 9.30 0.061% * 0.0212% (0.24 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 84 - HG2 MET 126 34.09 +/-13.26 0.054% * 0.0223% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB ILE 100 - HG3 MET 126 31.10 +/- 8.81 0.039% * 0.0301% (0.34 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 66 - HG2 MET 126 32.59 +/- 8.92 0.028% * 0.0352% (0.40 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 81 - HG2 GLN 102 26.03 +/- 1.83 0.023% * 0.0286% (0.32 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 81 - HG3 GLN 102 26.74 +/- 1.72 0.021% * 0.0253% (0.29 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 84 - HG2 GLN 102 23.49 +/- 2.09 0.031% * 0.0102% (0.11 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 4042 (8.96, 2.28, 34.06 ppm): 6 chemical-shift based assignments, quality = 0.0645, support = 4.18, residual support = 27.9: HN LEU 17 - HG3 GLN 16 4.17 +/- 0.78 56.121% * 57.6605% (0.07 4.37 31.40) = 88.327% kept HN ILE 19 - HG3 GLN 16 7.74 +/- 0.77 9.847% * 37.1454% (0.06 3.11 1.27) = 9.984% kept HN THR 96 - HG3 GLN 16 13.88 +/- 3.26 12.600% * 4.6612% (0.03 0.73 0.02) = 1.603% kept HN PHE 21 - HG3 GLN 16 9.12 +/- 2.08 12.339% * 0.0975% (0.02 0.02 0.02) = 0.033% HN MET 97 - HG3 GLN 16 12.65 +/- 2.81 4.188% * 0.2851% (0.07 0.02 0.02) = 0.033% HN ARG+ 22 - HG3 GLN 16 12.38 +/- 2.41 4.905% * 0.1503% (0.04 0.02 0.02) = 0.020% Distance limit 4.46 A violated in 0 structures by 0.13 A, kept. Peak 4043 (0.03, 1.66, 34.47 ppm): 2 chemical-shift based assignments, quality = 0.81, support = 1.65, residual support = 6.64: * T QG2 ILE 19 - HB3 MET 97 3.16 +/- 0.62 94.177% * 98.6883% (0.81 10.00 1.65 6.65) = 99.918% kept T QG2 ILE 19 - HB3 LYS+ 66 10.57 +/- 1.63 5.823% * 1.3117% (0.89 10.00 0.02 0.02) = 0.082% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 4044 (2.29, 0.02, 16.85 ppm): 9 chemical-shift based assignments, quality = 0.384, support = 0.734, residual support = 1.68: HB VAL 80 - QG2 ILE 19 4.22 +/- 0.56 67.838% * 74.0213% (0.37 0.75 1.72) = 97.742% kept HB2 LYS+ 44 - QG2 ILE 19 9.32 +/- 0.78 7.409% * 5.0757% (0.96 0.02 0.02) = 0.732% kept HB3 PRO 116 - QG2 ILE 19 17.76 +/- 6.66 5.509% * 3.8191% (0.73 0.02 0.02) = 0.410% kept HG2 PRO 112 - QG2 ILE 19 14.98 +/- 4.69 3.766% * 4.9611% (0.94 0.02 0.02) = 0.364% kept HG3 GLU- 75 - QG2 ILE 19 11.68 +/- 1.60 5.648% * 2.3579% (0.45 0.02 0.02) = 0.259% kept HB3 PRO 112 - QG2 ILE 19 15.48 +/- 4.78 2.711% * 3.2928% (0.63 0.02 0.02) = 0.174% kept HG2 GLU- 64 - QG2 ILE 19 14.31 +/- 1.64 2.499% * 3.4023% (0.65 0.02 0.02) = 0.165% kept HB3 LYS+ 117 - QG2 ILE 19 18.19 +/- 6.77 2.820% * 2.3579% (0.45 0.02 0.02) = 0.129% kept HG3 GLU- 54 - QG2 ILE 19 15.05 +/- 1.69 1.799% * 0.7118% (0.14 0.02 0.02) = 0.025% Distance limit 3.90 A violated in 0 structures by 0.38 A, kept. Peak 4045 (1.69, 1.66, 34.55 ppm): 2 diagonal assignments: HB3 MET 97 - HB3 MET 97 (0.26) kept * HB3 LYS+ 66 - HB3 LYS+ 66 (0.18) kept Peak 4046 (0.74, 1.66, 34.55 ppm): 16 chemical-shift based assignments, quality = 0.889, support = 3.82, residual support = 34.7: * O HG3 LYS+ 66 - HB3 LYS+ 66 2.88 +/- 0.21 40.917% * 80.6069% (0.90 10.0 3.90 35.93) = 96.019% kept QD1 ILE 68 - HB3 LYS+ 66 5.08 +/- 1.22 14.141% * 4.0098% (0.75 1.0 1.19 0.02) = 1.651% kept QG2 VAL 65 - HB3 LYS+ 66 5.91 +/- 0.45 5.235% * 10.7679% (0.80 1.0 2.98 14.18) = 1.641% kept HG LEU 74 - HB3 MET 97 6.63 +/- 2.17 10.533% * 1.0775% (0.32 1.0 0.75 0.43) = 0.330% kept QD1 ILE 68 - HB3 MET 97 7.49 +/- 1.22 3.136% * 2.5225% (0.71 1.0 0.79 0.36) = 0.230% kept HG3 LYS+ 44 - HB3 LYS+ 66 6.82 +/- 1.85 6.800% * 0.4977% (0.90 1.0 0.12 0.02) = 0.099% QG1 VAL 40 - HB3 LYS+ 66 6.67 +/- 1.53 5.178% * 0.0645% (0.72 1.0 0.02 0.02) = 0.010% QG1 VAL 40 - HB3 MET 97 7.97 +/- 1.40 2.924% * 0.0613% (0.68 1.0 0.02 0.02) = 0.005% HG3 LYS+ 44 - HB3 MET 97 9.98 +/- 1.90 1.512% * 0.0766% (0.85 1.0 0.02 0.02) = 0.003% QG2 VAL 65 - HB3 MET 97 10.21 +/- 1.84 1.261% * 0.0687% (0.76 1.0 0.02 0.02) = 0.003% HG LEU 74 - HB3 LYS+ 66 7.79 +/- 0.77 2.530% * 0.0303% (0.34 1.0 0.02 1.25) = 0.002% HG3 LYS+ 66 - HB3 MET 97 11.79 +/- 1.63 0.715% * 0.0766% (0.85 1.0 0.02 0.02) = 0.002% QG2 ILE 48 - HB3 LYS+ 66 10.26 +/- 1.59 1.197% * 0.0451% (0.50 1.0 0.02 0.02) = 0.002% QG2 ILE 101 - HB3 LYS+ 66 9.95 +/- 2.55 1.917% * 0.0266% (0.30 1.0 0.02 7.91) = 0.001% QG2 ILE 101 - HB3 MET 97 10.17 +/- 1.83 1.544% * 0.0252% (0.28 1.0 0.02 0.02) = 0.001% QG2 ILE 48 - HB3 MET 97 13.10 +/- 0.84 0.461% * 0.0429% (0.48 1.0 0.02 0.02) = 0.001% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 4047 (8.99, 1.89, 37.10 ppm): 2 chemical-shift based assignments, quality = 0.514, support = 7.18, residual support = 42.9: * HN ILE 19 - HG2 GLU- 18 4.36 +/- 0.77 92.708% * 98.2166% (0.51 7.19 43.01) = 99.857% kept HN MET 97 - HG2 GLU- 18 10.93 +/- 1.09 7.292% * 1.7834% (0.19 0.35 0.02) = 0.143% kept Distance limit 4.61 A violated in 0 structures by 0.18 A, kept. Peak 4048 (1.14, 2.21, 36.97 ppm): 12 chemical-shift based assignments, quality = 0.733, support = 3.24, residual support = 20.8: * QB ALA 33 - HG3 GLU- 18 3.41 +/- 0.79 66.437% * 66.4630% (0.73 3.46 22.75) = 88.970% kept HG3 LYS+ 32 - HG3 GLU- 18 7.49 +/- 1.92 17.427% * 30.8392% (0.78 1.51 5.61) = 10.828% kept HD3 LYS+ 111 - HG3 GLU- 109 9.55 +/- 1.62 5.913% * 1.5064% (0.26 0.22 0.02) = 0.179% kept QB ALA 33 - HG3 GLU- 109 20.05 +/- 7.03 1.645% * 0.1411% (0.27 0.02 0.02) = 0.005% HD3 LYS+ 111 - HG3 GLU- 18 22.75 +/- 7.63 0.560% * 0.3704% (0.70 0.02 0.02) = 0.004% HB2 LEU 43 - HG3 GLU- 18 11.29 +/- 1.29 2.993% * 0.0684% (0.13 0.02 0.02) = 0.004% HG3 LYS+ 32 - HG3 GLU- 109 20.63 +/- 6.10 0.872% * 0.1501% (0.28 0.02 0.02) = 0.003% QG2 THR 61 - HG3 GLU- 18 18.41 +/- 1.60 0.588% * 0.1823% (0.35 0.02 0.02) = 0.002% QG2 THR 61 - HG3 GLU- 109 18.48 +/- 3.96 1.337% * 0.0669% (0.13 0.02 0.02) = 0.002% HG3 PRO 59 - HG3 GLU- 109 17.18 +/- 5.10 1.384% * 0.0502% (0.10 0.02 0.02) = 0.001% HG3 PRO 59 - HG3 GLU- 18 20.40 +/- 2.18 0.468% * 0.1369% (0.26 0.02 0.02) = 0.001% HB2 LEU 43 - HG3 GLU- 109 20.95 +/- 3.91 0.377% * 0.0251% (0.05 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.08 A, kept. Peak 4049 (8.19, 1.72, 31.20 ppm): 6 chemical-shift based assignments, quality = 0.399, support = 5.06, residual support = 70.5: * O HN GLN 16 - HB2 GLN 16 3.50 +/- 0.25 67.650% * 79.4771% (0.37 10.0 5.27 74.46) = 94.421% kept HN ALA 33 - HB2 GLN 16 7.96 +/- 2.30 18.176% * 15.8836% (0.98 1.0 1.50 3.99) = 5.070% kept HN ALA 11 - HB2 GLN 16 9.44 +/- 2.41 7.410% * 3.0438% (0.48 1.0 0.59 0.02) = 0.396% kept HN VAL 94 - HB2 GLN 16 10.94 +/- 2.30 4.444% * 1.4034% (0.30 1.0 0.43 0.02) = 0.110% kept HN GLU- 45 - HB2 GLN 16 14.19 +/- 2.21 1.221% * 0.1199% (0.55 1.0 0.02 0.02) = 0.003% HN VAL 105 - HB2 GLN 16 20.09 +/- 3.90 1.100% * 0.0722% (0.33 1.0 0.02 0.02) = 0.001% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 4050 (8.20, 1.89, 31.14 ppm): 6 chemical-shift based assignments, quality = 0.325, support = 4.68, residual support = 70.6: * O HN GLN 16 - HB3 GLN 16 3.41 +/- 0.58 67.369% * 77.6681% (0.29 10.0 4.88 74.46) = 94.610% kept HN ALA 33 - HB3 GLN 16 8.25 +/- 2.31 15.464% * 15.8308% (0.93 1.0 1.28 3.99) = 4.426% kept HN ALA 11 - HB3 GLN 16 9.08 +/- 2.56 10.259% * 4.2070% (0.54 1.0 0.59 0.02) = 0.780% kept HN VAL 94 - HB3 GLN 16 11.65 +/- 2.48 4.863% * 2.0278% (0.36 1.0 0.43 0.02) = 0.178% kept HN GLU- 45 - HB3 GLN 16 15.23 +/- 2.10 1.097% * 0.1628% (0.62 1.0 0.02 0.02) = 0.003% HN VAL 105 - HB3 GLN 16 20.55 +/- 4.45 0.949% * 0.1035% (0.39 1.0 0.02 0.02) = 0.002% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 4051 (1.76, 1.76, 31.42 ppm): 1 diagonal assignment: * HB3 GLU- 18 - HB3 GLU- 18 (0.19) kept Peak 4052 (2.02, 2.02, 31.43 ppm): 2 diagonal assignments: * HB2 GLU- 18 - HB2 GLU- 18 (0.38) kept HB3 GLU- 75 - HB3 GLU- 75 (0.17) kept Peak 4053 (8.74, 3.44, 66.51 ppm): 10 chemical-shift based assignments, quality = 0.392, support = 4.53, residual support = 51.4: O HN VAL 62 - HA VAL 62 2.73 +/- 0.07 48.226% * 89.1296% (0.43 10.0 4.53 50.56) = 90.429% kept * O HN VAL 40 - HA VAL 40 2.81 +/- 0.05 44.553% * 10.1884% (0.05 10.0 4.56 59.93) = 9.550% kept HN GLU- 56 - HA VAL 62 11.76 +/- 4.24 3.805% * 0.1970% (0.95 1.0 0.02 1.21) = 0.016% HN ILE 101 - HA VAL 62 12.10 +/- 3.00 0.836% * 0.1984% (0.95 1.0 0.02 0.02) = 0.003% HN ILE 101 - HA VAL 40 14.54 +/- 1.29 0.350% * 0.0751% (0.36 1.0 0.02 0.02) = 0.001% HN VAL 62 - HA VAL 40 12.51 +/- 2.00 0.605% * 0.0338% (0.16 1.0 0.02 0.02) = 0.000% HN GLU- 56 - HA VAL 40 18.86 +/- 3.12 0.213% * 0.0746% (0.36 1.0 0.02 0.02) = 0.000% HN PHE 34 - HA VAL 40 11.32 +/- 0.78 0.710% * 0.0209% (0.10 1.0 0.02 0.02) = 0.000% HN PHE 34 - HA VAL 62 16.88 +/- 1.78 0.232% * 0.0553% (0.27 1.0 0.02 0.02) = 0.000% HN VAL 40 - HA VAL 62 13.42 +/- 2.05 0.470% * 0.0269% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 4054 (0.89, 0.90, 24.48 ppm): 1 diagonal assignment: * QG2 VAL 40 - QG2 VAL 40 (0.39) kept Peak 4055 (-0.04, 0.90, 24.48 ppm): 1 chemical-shift based assignment, quality = 0.473, support = 5.86, residual support = 38.5: * T QD1 LEU 74 - QG2 VAL 40 3.29 +/- 0.79 100.000% *100.0000% (0.47 10.00 5.86 38.50) = 100.000% kept Distance limit 3.78 A violated in 0 structures by 0.08 A, kept. Peak 4056 (0.90, 5.36, 60.06 ppm): 10 chemical-shift based assignments, quality = 0.773, support = 2.89, residual support = 18.6: * QG2 VAL 40 - HA THR 79 3.23 +/- 0.50 45.076% * 42.4133% (0.90 2.76 11.99) = 56.985% kept QG1 VAL 80 - HA THR 79 3.88 +/- 0.59 30.176% * 35.1282% (0.69 2.97 27.39) = 31.596% kept QG2 VAL 80 - HA THR 79 4.39 +/- 0.29 18.217% * 20.9355% (0.37 3.29 27.39) = 11.368% kept QD1 LEU 67 - HA THR 79 8.34 +/- 1.53 3.443% * 0.3070% (0.90 0.02 0.02) = 0.032% QG1 VAL 47 - HA THR 79 12.06 +/- 0.85 0.891% * 0.3098% (0.91 0.02 0.02) = 0.008% QG2 VAL 87 - HA THR 79 15.45 +/- 1.43 0.461% * 0.3070% (0.90 0.02 0.02) = 0.004% HG3 LYS+ 117 - HA THR 79 26.04 +/- 8.58 0.345% * 0.2990% (0.88 0.02 0.02) = 0.003% QG2 VAL 125 - HA THR 79 26.68 +/-10.20 0.621% * 0.1274% (0.37 0.02 0.02) = 0.002% HG12 ILE 68 - HA THR 79 13.79 +/- 0.69 0.621% * 0.0772% (0.23 0.02 0.02) = 0.001% HG3 LYS+ 110 - HA THR 79 26.78 +/- 6.98 0.149% * 0.0956% (0.28 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 4057 (4.95, 2.05, 35.94 ppm): 8 chemical-shift based assignments, quality = 0.162, support = 6.45, residual support = 175.2: * O HA ILE 101 - HB ILE 101 2.82 +/- 0.24 85.505% * 90.4997% (0.16 10.0 6.47 175.97) = 99.572% kept HA ALA 33 - HB3 PRO 31 8.25 +/- 0.41 3.657% * 8.8022% (0.27 1.0 1.16 0.02) = 0.414% kept HA HIS+ 98 - HB ILE 101 7.18 +/- 1.16 6.961% * 0.1007% (0.18 1.0 0.02 0.02) = 0.009% HA HIS+ 98 - HB3 PRO 31 15.47 +/- 2.02 0.626% * 0.2089% (0.37 1.0 0.02 0.02) = 0.002% HA ILE 101 - HB3 PRO 31 17.97 +/- 2.38 0.460% * 0.1877% (0.34 1.0 0.02 0.02) = 0.001% HA MET 97 - HB ILE 101 11.14 +/- 1.41 1.840% * 0.0415% (0.07 1.0 0.02 0.02) = 0.001% HA MET 97 - HB3 PRO 31 15.23 +/- 1.92 0.648% * 0.0861% (0.15 1.0 0.02 0.02) = 0.001% HA ALA 33 - HB ILE 101 19.44 +/- 1.89 0.303% * 0.0733% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 4058 (2.02, 2.01, 33.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HB VAL 65 - HB VAL 65 Peak unassigned. Peak 4059 (4.48, 0.71, 17.82 ppm): 20 chemical-shift based assignments, quality = 0.658, support = 4.83, residual support = 32.2: * HA ILE 100 - QG2 ILE 101 4.96 +/- 0.71 27.428% * 58.5715% (0.66 5.68 29.53) = 53.317% kept HA GLN 102 - QG2 ILE 101 4.44 +/- 0.51 35.283% * 39.7860% (0.66 3.86 35.27) = 46.589% kept HA ILE 100 - QG2 ILE 68 6.68 +/- 1.77 16.396% * 0.0751% (0.24 0.02 0.11) = 0.041% HA LYS+ 32 - QG2 ILE 101 15.95 +/- 2.37 0.975% * 0.2575% (0.82 0.02 0.02) = 0.008% HA GLN 102 - QG2 ILE 68 10.79 +/- 1.88 3.175% * 0.0751% (0.24 0.02 0.02) = 0.008% HA CYS 123 - QG2 ILE 101 19.43 +/- 5.50 1.167% * 0.1769% (0.56 0.02 0.02) = 0.007% HA LYS+ 55 - QG2 ILE 101 9.72 +/- 1.96 4.600% * 0.0397% (0.13 0.02 0.02) = 0.006% HA MET 126 - QG2 ILE 101 23.04 +/- 6.23 0.555% * 0.2436% (0.78 0.02 0.02) = 0.004% HA GLU- 50 - QG2 ILE 101 12.68 +/- 1.49 1.836% * 0.0716% (0.23 0.02 0.02) = 0.004% HA SER 77 - QG2 ILE 68 12.29 +/- 0.71 1.652% * 0.0644% (0.21 0.02 0.02) = 0.004% HA SER 77 - QG2 ILE 101 19.72 +/- 1.16 0.402% * 0.1769% (0.56 0.02 0.02) = 0.002% HA LYS+ 32 - QG2 ILE 68 18.09 +/- 1.23 0.525% * 0.0938% (0.30 0.02 0.02) = 0.002% HA MET 118 - QG2 ILE 101 17.15 +/- 3.95 1.161% * 0.0397% (0.13 0.02 0.02) = 0.002% HB THR 79 - QG2 ILE 68 13.20 +/- 0.85 1.354% * 0.0320% (0.10 0.02 0.02) = 0.001% HB THR 79 - QG2 ILE 101 18.86 +/- 1.40 0.477% * 0.0878% (0.28 0.02 0.02) = 0.001% HA MET 126 - QG2 ILE 68 27.15 +/- 8.05 0.406% * 0.0888% (0.28 0.02 0.02) = 0.001% HA CYS 123 - QG2 ILE 68 24.20 +/- 6.55 0.438% * 0.0644% (0.21 0.02 0.02) = 0.001% HA GLU- 50 - QG2 ILE 68 16.41 +/- 1.01 0.693% * 0.0261% (0.08 0.02 0.02) = 0.001% HA LYS+ 55 - QG2 ILE 68 15.93 +/- 2.82 0.995% * 0.0145% (0.05 0.02 0.02) = 0.000% HA MET 118 - QG2 ILE 68 22.16 +/- 4.63 0.480% * 0.0145% (0.05 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.08 A, kept. Peak 4060 (6.74, 1.01, 23.11 ppm): 2 chemical-shift based assignments, quality = 0.882, support = 1.24, residual support = 5.15: * T HZ3 TRP 51 - QG1 VAL 99 2.50 +/- 0.42 97.690% * 99.8236% (0.88 10.00 1.24 5.15) = 99.996% kept QE TYR 83 - QG1 VAL 99 9.10 +/- 0.96 2.310% * 0.1764% (0.96 1.00 0.02 0.02) = 0.004% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 4061 (7.21, 1.01, 23.11 ppm): 2 chemical-shift based assignments, quality = 0.717, support = 0.96, residual support = 5.15: HH2 TRP 51 - QG1 VAL 99 3.16 +/- 0.72 87.919% * 30.3846% (0.64 0.86 5.15) = 76.056% kept HN TRP 51 - QG1 VAL 99 7.29 +/- 0.87 12.081% * 69.6154% (0.97 1.28 5.15) = 23.944% kept Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 4062 (0.84, 0.29, 23.82 ppm): 18 chemical-shift based assignments, quality = 0.812, support = 1.07, residual support = 13.3: * T QD1 ILE 29 - QD2 LEU 23 2.08 +/- 0.49 59.079% * 91.2500% (0.81 10.00 1.07 13.33) = 99.418% kept T QG1 VAL 13 - QG1 VAL 122 16.20 +/- 6.88 4.768% * 1.7989% (0.86 10.00 0.02 0.02) = 0.158% kept QG2 ILE 100 - QD2 LEU 23 6.90 +/- 1.75 7.607% * 0.9345% (0.21 1.00 0.43 0.12) = 0.131% kept T QD1 ILE 29 - QG1 VAL 122 12.93 +/- 5.29 3.317% * 1.7989% (0.86 10.00 0.02 0.02) = 0.110% kept HG2 LYS+ 117 - QG1 VAL 122 8.87 +/- 2.15 3.706% * 1.2853% (0.98 1.00 0.13 0.02) = 0.088% T QG1 VAL 13 - QD2 LEU 23 10.71 +/- 3.07 1.741% * 1.7011% (0.81 10.00 0.02 0.02) = 0.055% QG2 VAL 13 - QD2 LEU 23 9.85 +/- 3.13 3.399% * 0.1855% (0.89 1.00 0.02 0.02) = 0.012% QD2 LEU 17 - QD2 LEU 23 5.54 +/- 1.89 5.625% * 0.0736% (0.35 1.00 0.02 0.02) = 0.008% QG2 VAL 13 - QG1 VAL 122 15.98 +/- 6.64 1.902% * 0.1962% (0.94 1.00 0.02 0.02) = 0.007% QD2 LEU 17 - QG1 VAL 122 13.62 +/- 5.53 2.934% * 0.0778% (0.37 1.00 0.02 0.02) = 0.004% HG2 LYS+ 117 - QD2 LEU 23 15.86 +/- 5.40 0.730% * 0.1944% (0.93 1.00 0.02 0.02) = 0.003% QG1 VAL 94 - QD2 LEU 23 8.70 +/- 1.45 1.023% * 0.1189% (0.57 1.00 0.02 0.02) = 0.002% QG1 VAL 94 - QG1 VAL 122 15.69 +/- 6.63 0.795% * 0.1258% (0.60 1.00 0.02 0.02) = 0.002% QD2 LEU 90 - QG1 VAL 122 18.06 +/- 7.48 1.135% * 0.0577% (0.28 1.00 0.02 0.02) = 0.001% QG2 ILE 100 - QG1 VAL 122 14.76 +/- 4.87 1.112% * 0.0462% (0.22 1.00 0.02 0.02) = 0.001% QD1 LEU 90 - QG1 VAL 122 18.16 +/- 7.41 0.494% * 0.0517% (0.25 1.00 0.02 0.02) = 0.000% QD1 LEU 90 - QD2 LEU 23 13.51 +/- 2.70 0.343% * 0.0489% (0.23 1.00 0.02 0.02) = 0.000% QD2 LEU 90 - QD2 LEU 23 13.58 +/- 2.24 0.289% * 0.0545% (0.26 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 4063 (4.20, 2.01, 33.93 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HA VAL 65 - HB VAL 65 Peak unassigned. Peak 4064 (8.30, 5.98, 53.57 ppm): 6 chemical-shift based assignments, quality = 0.621, support = 3.7, residual support = 41.8: * O HN ASP- 28 - HA ASP- 28 2.89 +/- 0.02 89.977% * 99.6253% (0.62 10.0 3.70 41.82) = 99.990% kept HN VAL 99 - HA ASP- 28 7.89 +/- 1.23 5.694% * 0.0996% (0.62 1.0 0.02 0.23) = 0.006% HN ALA 91 - HA ASP- 28 15.83 +/- 3.60 1.136% * 0.1447% (0.90 1.0 0.02 0.02) = 0.002% HN GLY 114 - HA ASP- 28 17.82 +/- 5.88 1.642% * 0.0362% (0.23 1.0 0.02 0.02) = 0.001% HN ASN 89 - HA ASP- 28 14.96 +/- 3.43 1.299% * 0.0448% (0.28 1.0 0.02 0.02) = 0.001% HN ASN 76 - HA ASP- 28 20.72 +/- 1.13 0.252% * 0.0495% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 4065 (8.33, 1.45, 27.27 ppm): 21 chemical-shift based assignments, quality = 0.544, support = 1.96, residual support = 13.0: HN ALA 91 - HG LEU 90 4.26 +/- 0.66 36.416% * 14.9493% (0.14 2.97 28.42) = 41.742% kept HN GLY 114 - HG2 PRO 59 14.40 +/- 7.56 11.255% * 44.7277% (0.92 1.32 2.76) = 38.598% kept HN GLU- 50 - HG2 PRO 59 10.81 +/- 2.74 6.931% * 31.4361% (0.75 1.15 0.60) = 16.706% kept HN GLU- 50 - HG3 PRO 52 8.15 +/- 0.90 6.478% * 3.8879% (0.10 1.01 0.19) = 1.931% kept HN GLU- 109 - HG LEU 90 24.17 +/- 9.17 5.248% * 1.0607% (0.22 0.13 0.24) = 0.427% kept HN GLY 114 - HG LEU 90 25.19 +/- 9.46 4.339% * 0.5695% (0.78 0.02 0.02) = 0.189% kept HN VAL 99 - HG2 PRO 59 11.21 +/- 2.44 3.621% * 0.4427% (0.60 0.02 0.02) = 0.123% kept HN ALA 103 - HG2 PRO 59 12.35 +/- 4.72 5.703% * 0.1523% (0.21 0.02 0.02) = 0.067% HN GLY 114 - HG3 PRO 52 15.44 +/- 6.51 7.500% * 0.0951% (0.13 0.02 0.02) = 0.055% HN ASN 76 - HG2 PRO 59 18.34 +/- 3.12 1.002% * 0.6473% (0.88 0.02 0.02) = 0.050% HN GLU- 109 - HG2 PRO 59 15.73 +/- 4.86 2.247% * 0.1903% (0.26 0.02 0.02) = 0.033% HN GLU- 50 - HG LEU 90 18.33 +/- 3.53 0.822% * 0.4601% (0.63 0.02 0.02) = 0.029% HN VAL 99 - HG LEU 90 19.84 +/- 2.93 0.528% * 0.3717% (0.51 0.02 0.02) = 0.015% HN ASN 76 - HG LEU 90 24.94 +/- 4.09 0.268% * 0.5436% (0.74 0.02 0.02) = 0.011% HN VAL 99 - HG3 PRO 52 11.88 +/- 1.68 2.130% * 0.0621% (0.08 0.02 0.18) = 0.010% HN GLU- 109 - HG3 PRO 52 14.90 +/- 4.17 2.616% * 0.0267% (0.04 0.02 0.02) = 0.005% HN ALA 103 - HG3 PRO 52 15.86 +/- 3.14 1.710% * 0.0214% (0.03 0.02 0.02) = 0.003% HN ALA 91 - HG2 PRO 59 26.27 +/- 2.90 0.194% * 0.1198% (0.16 0.02 0.02) = 0.002% HN ASN 76 - HG3 PRO 52 23.32 +/- 1.46 0.250% * 0.0908% (0.12 0.02 0.02) = 0.002% HN ALA 103 - HG LEU 90 28.26 +/- 4.36 0.177% * 0.1279% (0.17 0.02 0.02) = 0.002% HN ALA 91 - HG3 PRO 52 19.50 +/- 3.16 0.565% * 0.0168% (0.02 0.02 0.02) = 0.001% Distance limit 4.47 A violated in 0 structures by 0.03 A, kept. Peak 4068 (7.89, 1.56, 42.51 ppm): 8 chemical-shift based assignments, quality = 0.775, support = 3.62, residual support = 27.7: * O HN LEU 90 - HB3 LEU 90 3.20 +/- 0.27 65.148% * 96.9638% (0.78 10.0 3.65 27.90) = 98.927% kept HD22 ASN 89 - HB3 LEU 90 5.44 +/- 1.61 24.184% * 2.8214% (0.32 1.0 1.43 6.57) = 1.069% kept HN LYS+ 44 - HB ILE 19 8.85 +/- 0.71 3.423% * 0.0298% (0.24 1.0 0.02 0.02) = 0.002% HN LEU 90 - HB ILE 19 12.72 +/- 2.44 1.722% * 0.0258% (0.21 1.0 0.02 0.02) = 0.001% HN LYS+ 44 - HB3 LEU 90 19.97 +/- 3.34 0.362% * 0.1120% (0.90 1.0 0.02 0.02) = 0.001% HN THR 38 - HB3 LEU 90 15.38 +/- 4.54 1.132% * 0.0289% (0.23 1.0 0.02 0.02) = 0.001% HN THR 38 - HB ILE 19 9.83 +/- 0.94 2.700% * 0.0077% (0.06 1.0 0.02 0.02) = 0.000% HD22 ASN 89 - HB ILE 19 13.74 +/- 2.11 1.329% * 0.0105% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 4069 (1.61, 1.62, 42.50 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 4070 (7.84, 1.38, 19.93 ppm): 9 chemical-shift based assignments, quality = 0.0274, support = 2.35, residual support = 7.72: HN THR 38 - QB ALA 37 3.43 +/- 0.32 73.977% * 72.9779% (0.03 2.37 7.81) = 98.973% kept HN THR 38 - QB ALA 93 11.13 +/- 4.26 20.529% * 2.0503% (0.09 0.02 0.02) = 0.772% kept HN LYS+ 63 - QB ALA 93 21.13 +/- 2.74 0.377% * 11.5268% (0.51 0.02 0.02) = 0.080% HN LYS+ 63 - QB ALA 37 16.62 +/- 1.62 0.742% * 3.4593% (0.15 0.02 0.02) = 0.047% HN LYS+ 55 - QB ALA 93 18.72 +/- 2.75 0.711% * 2.9585% (0.13 0.02 0.02) = 0.039% HN LYS+ 55 - QB ALA 11 14.23 +/- 3.17 1.829% * 1.0984% (0.05 0.02 0.02) = 0.037% HN LYS+ 63 - QB ALA 11 20.77 +/- 3.14 0.417% * 4.2796% (0.19 0.02 0.02) = 0.033% HN THR 38 - QB ALA 11 16.19 +/- 2.43 0.974% * 0.7612% (0.03 0.02 0.02) = 0.014% HN LYS+ 55 - QB ALA 37 19.93 +/- 1.76 0.445% * 0.8879% (0.04 0.02 0.02) = 0.007% Reference assignment not found: HN ALA 93 - QB ALA 93 Distance limit 3.29 A violated in 0 structures by 0.17 A, kept. Peak 4071 (8.22, 1.38, 19.93 ppm): 30 chemical-shift based assignments, quality = 0.247, support = 2.45, residual support = 9.68: O HN ALA 11 - QB ALA 11 2.70 +/- 0.31 30.803% * 58.0509% (0.16 10.0 2.04 8.54) = 69.527% kept * HN VAL 94 - QB ALA 93 3.35 +/- 0.42 17.944% * 36.0308% (0.52 1.0 3.73 14.10) = 25.139% kept HN GLU- 12 - QB ALA 11 2.61 +/- 0.74 36.028% * 3.7742% (0.11 1.0 1.79 3.79) = 5.287% kept HN LYS+ 81 - QB ALA 93 10.31 +/- 2.96 1.560% * 0.1393% (0.38 1.0 0.02 0.02) = 0.008% HN GLU- 12 - QB ALA 93 11.97 +/- 2.87 1.336% * 0.1133% (0.31 1.0 0.02 0.02) = 0.006% HN VAL 94 - QB ALA 11 10.15 +/- 3.29 2.086% * 0.0717% (0.19 1.0 0.02 0.02) = 0.006% HN ALA 11 - QB ALA 93 11.66 +/- 3.64 0.783% * 0.1564% (0.42 1.0 0.02 0.02) = 0.005% HN LYS+ 81 - QB ALA 37 8.76 +/- 1.34 2.477% * 0.0418% (0.11 1.0 0.02 0.02) = 0.004% HN VAL 94 - QB ALA 37 13.94 +/- 3.22 1.549% * 0.0580% (0.16 1.0 0.02 0.02) = 0.003% HN VAL 105 - QB ALA 93 21.59 +/- 4.89 0.376% * 0.1868% (0.51 1.0 0.02 0.02) = 0.003% HN SER 49 - QB ALA 93 16.07 +/- 2.35 0.165% * 0.1931% (0.52 1.0 0.02 0.02) = 0.001% HN VAL 105 - QB ALA 11 19.26 +/- 5.81 0.442% * 0.0693% (0.19 1.0 0.02 0.02) = 0.001% HN GLU- 45 - QB ALA 37 9.90 +/- 0.83 0.694% * 0.0418% (0.11 1.0 0.02 0.02) = 0.001% HN GLU- 45 - QB ALA 93 15.91 +/- 2.66 0.204% * 0.1393% (0.38 1.0 0.02 0.02) = 0.001% HN THR 106 - QB ALA 93 21.13 +/- 5.92 0.787% * 0.0332% (0.09 1.0 0.02 0.02) = 0.001% HN SER 49 - QB ALA 37 12.21 +/- 1.26 0.380% * 0.0580% (0.16 1.0 0.02 0.02) = 0.001% HN LEU 67 - QB ALA 93 15.94 +/- 1.99 0.153% * 0.1393% (0.38 1.0 0.02 0.02) = 0.001% HN GLY 58 - QB ALA 93 19.58 +/- 2.71 0.109% * 0.1646% (0.45 1.0 0.02 0.02) = 0.001% HN SER 49 - QB ALA 11 14.60 +/- 3.05 0.228% * 0.0717% (0.19 1.0 0.02 0.02) = 0.001% HN LYS+ 81 - QB ALA 11 17.33 +/- 2.54 0.201% * 0.0517% (0.14 1.0 0.02 0.02) = 0.000% HN GLY 58 - QB ALA 11 16.40 +/- 3.48 0.168% * 0.0611% (0.17 1.0 0.02 0.02) = 0.000% HN LEU 67 - QB ALA 37 14.35 +/- 1.09 0.225% * 0.0418% (0.11 1.0 0.02 0.02) = 0.000% HN THR 106 - QB ALA 11 18.93 +/- 6.43 0.601% * 0.0123% (0.03 1.0 0.02 0.02) = 0.000% HN LEU 67 - QB ALA 11 18.09 +/- 3.31 0.142% * 0.0517% (0.14 1.0 0.02 0.02) = 0.000% HN GLU- 45 - QB ALA 11 17.44 +/- 2.72 0.128% * 0.0517% (0.14 1.0 0.02 0.02) = 0.000% HN GLY 58 - QB ALA 37 19.09 +/- 1.91 0.110% * 0.0494% (0.13 1.0 0.02 0.02) = 0.000% HN ALA 11 - QB ALA 37 18.65 +/- 2.48 0.115% * 0.0469% (0.13 1.0 0.02 0.02) = 0.000% HN GLU- 12 - QB ALA 37 17.86 +/- 1.94 0.125% * 0.0340% (0.09 1.0 0.02 0.02) = 0.000% HN VAL 105 - QB ALA 37 25.40 +/- 2.13 0.040% * 0.0561% (0.15 1.0 0.02 0.02) = 0.000% HN THR 106 - QB ALA 37 25.71 +/- 3.61 0.039% * 0.0100% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 4072 (1.39, 1.38, 19.93 ppm): 3 diagonal assignments: * QB ALA 93 - QB ALA 93 (0.35) kept QB ALA 11 - QB ALA 11 (0.07) kept QB ALA 37 - QB ALA 37 (0.07) kept Peak 4073 (8.22, 4.31, 52.81 ppm): 10 chemical-shift based assignments, quality = 0.803, support = 3.42, residual support = 14.1: * O HN VAL 94 - HA ALA 93 2.28 +/- 0.10 88.167% * 99.3491% (0.80 10.0 3.42 14.10) = 99.991% kept HN LYS+ 81 - HA ALA 93 12.58 +/- 3.93 3.842% * 0.0717% (0.58 1.0 0.02 0.02) = 0.003% HN ALA 11 - HA ALA 93 13.01 +/- 4.24 2.644% * 0.0804% (0.65 1.0 0.02 0.02) = 0.002% HN GLU- 12 - HA ALA 93 13.42 +/- 3.74 2.456% * 0.0583% (0.47 1.0 0.02 0.02) = 0.002% HN VAL 105 - HA ALA 93 25.16 +/- 6.09 0.829% * 0.0961% (0.78 1.0 0.02 0.02) = 0.001% HN THR 106 - HA ALA 93 24.65 +/- 7.38 1.391% * 0.0171% (0.14 1.0 0.02 0.02) = 0.000% HN SER 49 - HA ALA 93 19.00 +/- 2.21 0.188% * 0.0993% (0.80 1.0 0.02 0.02) = 0.000% HN GLU- 45 - HA ALA 93 19.10 +/- 2.64 0.187% * 0.0717% (0.58 1.0 0.02 0.02) = 0.000% HN LEU 67 - HA ALA 93 18.90 +/- 1.98 0.183% * 0.0717% (0.58 1.0 0.02 0.02) = 0.000% HN GLY 58 - HA ALA 93 22.89 +/- 2.73 0.115% * 0.0847% (0.68 1.0 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 4075 (1.78, 3.16, 43.82 ppm): 10 chemical-shift based assignments, quality = 0.776, support = 4.5, residual support = 112.3: * O HG2 ARG+ 84 - HD3 ARG+ 84 2.83 +/- 0.26 56.038% * 36.8565% (0.77 10.0 1.00 4.27 115.14) = 57.781% kept O HB2 ARG+ 84 - HD3 ARG+ 84 3.38 +/- 0.47 38.249% * 37.1030% (0.78 10.0 1.00 5.03 115.14) = 39.703% kept T HB3 GLU- 18 - HD3 ARG+ 84 8.78 +/- 1.80 3.474% * 25.8823% (0.77 1.0 10.00 1.42 2.34) = 2.515% kept HB2 LEU 17 - HD3 ARG+ 84 12.47 +/- 2.27 1.258% * 0.0103% (0.22 1.0 1.00 0.02 6.28) = 0.000% HG2 PRO 31 - HD3 ARG+ 84 17.84 +/- 2.84 0.275% * 0.0311% (0.65 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 108 - HD3 ARG+ 84 25.31 +/- 7.59 0.298% * 0.0167% (0.35 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 63 - HD3 ARG+ 84 23.89 +/- 2.21 0.106% * 0.0323% (0.68 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 53 - HD3 ARG+ 84 26.09 +/- 2.37 0.079% * 0.0359% (0.75 1.0 1.00 0.02 0.02) = 0.000% HD3 PRO 59 - HD3 ARG+ 84 22.87 +/- 2.35 0.126% * 0.0153% (0.32 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 63 - HD3 ARG+ 84 24.20 +/- 1.94 0.097% * 0.0167% (0.35 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 4076 (1.66, 3.16, 43.82 ppm): 9 chemical-shift based assignments, quality = 0.778, support = 5.34, residual support = 114.3: * O T HG3 ARG+ 84 - HD3 ARG+ 84 2.44 +/- 0.20 75.813% * 95.8721% (0.78 10.0 10.00 5.37 115.14) = 99.095% kept HB3 LYS+ 81 - HD3 ARG+ 84 4.58 +/- 0.96 17.916% * 3.6926% (0.47 1.0 1.00 1.27 24.71) = 0.902% kept HB3 MET 97 - HD3 ARG+ 84 10.02 +/- 1.72 1.455% * 0.0801% (0.65 1.0 1.00 0.02 0.02) = 0.002% HG13 ILE 19 - HD3 ARG+ 84 8.88 +/- 1.87 3.777% * 0.0168% (0.14 1.0 1.00 0.02 0.02) = 0.001% HB3 MET 126 - HD3 ARG+ 84 33.50 +/-13.99 0.334% * 0.0733% (0.60 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 66 - HD3 ARG+ 84 18.70 +/- 1.98 0.190% * 0.0907% (0.74 1.0 1.00 0.02 0.02) = 0.000% HG2 ARG+ 22 - HD3 ARG+ 84 17.24 +/- 2.66 0.274% * 0.0620% (0.51 1.0 1.00 0.02 0.02) = 0.000% HB ILE 100 - HD3 ARG+ 84 20.65 +/- 1.37 0.131% * 0.0885% (0.72 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 55 - HD3 ARG+ 84 22.51 +/- 3.08 0.111% * 0.0239% (0.19 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 4077 (4.28, 4.28, 56.51 ppm): 4 diagonal assignments: * HA ARG+ 84 - HA ARG+ 84 (0.44) kept HA ASN 119 - HA ASN 119 (0.13) kept HA ASN 76 - HA ASN 76 (0.10) kept HA GLU- 107 - HA GLU- 107 (0.05) kept Peak 4078 (7.33, 4.28, 56.51 ppm): 36 chemical-shift based assignments, quality = 0.334, support = 5.95, residual support = 115.1: * O HN ARG+ 84 - HA ARG+ 84 2.88 +/- 0.09 64.505% * 97.6240% (0.33 10.0 5.95 115.14) = 99.958% kept QD PHE 34 - HA ARG+ 84 7.62 +/- 1.63 6.554% * 0.1123% (0.38 1.0 0.02 0.02) = 0.012% QE PHE 34 - HA ARG+ 84 8.58 +/- 1.36 3.357% * 0.1318% (0.45 1.0 0.02 0.02) = 0.007% HZ PHE 34 - HA ARG+ 84 10.53 +/- 1.57 1.736% * 0.1318% (0.45 1.0 0.02 0.02) = 0.004% QD PHE 34 - HA ASN 119 20.93 +/- 8.31 1.140% * 0.1167% (0.40 1.0 0.02 0.02) = 0.002% QE PHE 34 - HA ASN 76 12.42 +/- 1.19 0.871% * 0.1194% (0.41 1.0 0.02 0.02) = 0.002% HZ2 TRP 51 - HA GLU- 107 12.27 +/- 4.12 2.041% * 0.0490% (0.17 1.0 0.02 0.02) = 0.002% QD PHE 34 - HA ASN 76 12.14 +/- 1.30 0.947% * 0.1018% (0.35 1.0 0.02 0.02) = 0.002% HN VAL 47 - HA ASN 76 12.28 +/- 1.03 0.909% * 0.0931% (0.32 1.0 0.02 0.02) = 0.001% HZ2 TRP 51 - HA ASN 119 20.43 +/- 5.84 0.613% * 0.1369% (0.47 1.0 0.02 0.02) = 0.001% QE PHE 34 - HA ASN 119 20.26 +/- 7.24 0.601% * 0.1369% (0.47 1.0 0.02 0.02) = 0.001% HN VAL 47 - HA ARG+ 84 13.05 +/- 1.18 0.777% * 0.1027% (0.35 1.0 0.02 0.02) = 0.001% HZ PHE 34 - HA ASN 76 14.92 +/- 1.25 0.492% * 0.1194% (0.41 1.0 0.02 0.02) = 0.001% HZ2 TRP 51 - HA LYS+ 108 13.00 +/- 3.95 4.798% * 0.0114% (0.04 1.0 0.02 0.02) = 0.001% HN ARG+ 84 - HA ASN 76 13.93 +/- 0.87 0.594% * 0.0885% (0.30 1.0 0.02 0.02) = 0.001% HZ PHE 34 - HA ASN 119 22.48 +/- 7.55 0.327% * 0.1369% (0.47 1.0 0.02 0.02) = 0.001% HN ARG+ 84 - HA ASN 119 27.06 +/-11.42 0.404% * 0.1014% (0.35 1.0 0.02 0.02) = 0.001% HZ2 TRP 51 - HA ARG+ 84 18.14 +/- 1.45 0.283% * 0.1318% (0.45 1.0 0.02 0.02) = 0.001% HZ2 TRP 51 - HA ASN 76 19.07 +/- 1.56 0.246% * 0.1194% (0.41 1.0 0.02 0.02) = 0.000% QE PHE 34 - HA GLU- 107 17.85 +/- 4.40 0.588% * 0.0490% (0.17 1.0 0.02 0.02) = 0.000% HN VAL 47 - HA ASN 119 22.34 +/- 6.58 0.239% * 0.1068% (0.37 1.0 0.02 0.02) = 0.000% HZ PHE 34 - HA GLU- 107 19.38 +/- 4.86 0.474% * 0.0490% (0.17 1.0 0.02 0.02) = 0.000% QD PHE 34 - HA GLU- 107 19.36 +/- 4.61 0.451% * 0.0418% (0.14 1.0 0.02 0.02) = 0.000% QE PHE 34 - HA GLU- 10 12.96 +/- 2.00 0.942% * 0.0118% (0.04 1.0 0.02 0.02) = 0.000% HN VAL 47 - HA GLU- 107 18.95 +/- 3.46 0.287% * 0.0382% (0.13 1.0 0.02 0.02) = 0.000% HN ARG+ 84 - HA GLU- 107 23.91 +/- 6.21 0.282% * 0.0363% (0.12 1.0 0.02 0.02) = 0.000% QD PHE 34 - HA GLU- 10 13.42 +/- 2.37 0.971% * 0.0101% (0.03 1.0 0.02 0.02) = 0.000% HZ2 TRP 51 - HA GLU- 10 18.30 +/- 5.18 0.799% * 0.0118% (0.04 1.0 0.02 0.02) = 0.000% QE PHE 34 - HA LYS+ 108 17.41 +/- 4.99 0.730% * 0.0114% (0.04 1.0 0.02 0.02) = 0.000% HZ PHE 34 - HA GLU- 10 14.56 +/- 2.25 0.643% * 0.0118% (0.04 1.0 0.02 0.02) = 0.000% QD PHE 34 - HA LYS+ 108 18.80 +/- 5.41 0.635% * 0.0097% (0.03 1.0 0.02 0.02) = 0.000% HZ PHE 34 - HA LYS+ 108 18.99 +/- 5.30 0.525% * 0.0114% (0.04 1.0 0.02 0.02) = 0.000% HN VAL 47 - HA GLU- 10 18.48 +/- 2.83 0.328% * 0.0092% (0.03 1.0 0.02 0.02) = 0.000% HN VAL 47 - HA LYS+ 108 18.80 +/- 4.12 0.328% * 0.0089% (0.03 1.0 0.02 0.02) = 0.000% HN ARG+ 84 - HA GLU- 10 18.11 +/- 3.31 0.327% * 0.0088% (0.03 1.0 0.02 0.02) = 0.000% HN ARG+ 84 - HA LYS+ 108 23.75 +/- 6.75 0.258% * 0.0084% (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 4079 (7.66, 3.16, 43.82 ppm): 2 chemical-shift based assignments, quality = 0.774, support = 4.35, residual support = 23.6: * HN TYR 83 - HD3 ARG+ 84 4.57 +/- 0.30 85.964% * 99.8711% (0.77 4.35 23.61) = 99.979% kept HD21 ASN 89 - HD3 ARG+ 84 13.26 +/- 4.17 14.036% * 0.1289% (0.22 0.02 0.02) = 0.021% Distance limit 4.69 A violated in 0 structures by 0.04 A, kept. Peak 4080 (4.80, 3.16, 43.82 ppm): 4 chemical-shift based assignments, quality = 0.502, support = 0.02, residual support = 1.06: HA GLU- 18 - HD3 ARG+ 84 10.11 +/- 1.56 43.248% * 24.4600% (0.51 0.02 2.34) = 44.863% kept HB THR 39 - HD3 ARG+ 84 10.21 +/- 1.47 41.189% * 22.9334% (0.47 0.02 0.02) = 40.061% kept HA LEU 23 - HD3 ARG+ 84 20.24 +/- 1.68 5.278% * 37.0621% (0.77 0.02 0.02) = 8.296% kept HA ASN 15 - HD3 ARG+ 84 16.71 +/- 2.18 10.284% * 15.5445% (0.32 0.02 0.02) = 6.780% kept Distance limit 4.47 A violated in 20 structures by 4.22 A, eliminated. Peak unassigned. Peak 4081 (8.25, 1.29, 24.93 ppm): 16 chemical-shift based assignments, quality = 0.418, support = 6.03, residual support = 78.5: * HN LYS+ 81 - HG2 LYS+ 81 3.16 +/- 0.78 75.669% * 95.4451% (0.42 6.04 78.62) = 99.905% kept HN GLU- 12 - HG2 LYS+ 32 9.23 +/- 2.38 7.462% * 0.3936% (0.52 0.02 0.02) = 0.041% HN SER 49 - HG2 LYS+ 32 10.01 +/- 1.73 4.183% * 0.2208% (0.29 0.02 0.02) = 0.013% HN ASP- 115 - HG2 LYS+ 32 21.24 +/- 7.92 0.999% * 0.4188% (0.55 0.02 0.02) = 0.006% HN LYS+ 81 - HG2 LYS+ 32 15.47 +/- 2.35 1.147% * 0.3467% (0.46 0.02 0.02) = 0.006% HN GLY 58 - HG2 LYS+ 32 14.94 +/- 2.66 1.332% * 0.2935% (0.39 0.02 0.02) = 0.005% HN ASN 89 - HG2 LYS+ 32 12.26 +/- 3.23 4.113% * 0.0898% (0.12 0.02 0.02) = 0.005% HN LEU 67 - HG2 LYS+ 32 16.01 +/- 1.60 0.800% * 0.3467% (0.46 0.02 0.02) = 0.004% HN LEU 67 - HG2 LYS+ 81 15.58 +/- 1.28 0.876% * 0.3162% (0.42 0.02 0.02) = 0.004% HN ASP- 115 - HG2 LYS+ 81 29.27 +/- 9.19 0.588% * 0.3819% (0.51 0.02 0.02) = 0.003% HN THR 106 - HG2 LYS+ 32 22.19 +/- 5.81 0.489% * 0.4379% (0.58 0.02 0.02) = 0.003% HN GLU- 12 - HG2 LYS+ 81 22.71 +/- 2.29 0.328% * 0.3589% (0.48 0.02 0.02) = 0.002% HN THR 106 - HG2 LYS+ 81 28.78 +/- 5.47 0.243% * 0.3993% (0.53 0.02 0.02) = 0.001% HN ASN 89 - HG2 LYS+ 81 15.84 +/- 3.03 1.174% * 0.0819% (0.11 0.02 0.02) = 0.001% HN SER 49 - HG2 LYS+ 81 19.87 +/- 1.29 0.395% * 0.2014% (0.27 0.02 0.02) = 0.001% HN GLY 58 - HG2 LYS+ 81 25.50 +/- 2.07 0.201% * 0.2676% (0.35 0.02 0.02) = 0.001% Distance limit 4.35 A violated in 0 structures by 0.01 A, kept. Peak 4082 (1.28, 3.69, 59.61 ppm): 6 chemical-shift based assignments, quality = 0.916, support = 4.87, residual support = 78.6: * O T HG2 LYS+ 81 - HA LYS+ 81 3.16 +/- 0.52 95.274% * 98.8195% (0.92 10.0 10.00 4.87 78.62) = 99.983% kept T HG2 LYS+ 32 - HA LYS+ 81 15.28 +/- 2.58 1.490% * 0.9041% (0.84 1.0 10.00 0.02 0.02) = 0.014% HB3 LEU 74 - HA LYS+ 81 12.32 +/- 1.30 2.180% * 0.0999% (0.93 1.0 1.00 0.02 0.02) = 0.002% HG13 ILE 101 - HA LYS+ 81 20.48 +/- 2.16 0.438% * 0.0954% (0.88 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 55 - HA LYS+ 81 23.94 +/- 2.59 0.323% * 0.0530% (0.49 1.0 1.00 0.02 0.02) = 0.000% QB ALA 103 - HA LYS+ 81 23.05 +/- 1.91 0.295% * 0.0280% (0.26 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 4083 (1.35, 1.34, 25.00 ppm): 1 diagonal assignment: * HG3 LYS+ 81 - HG3 LYS+ 81 (0.22) kept Peak 4084 (1.29, 1.29, 24.93 ppm): 2 diagonal assignments: * HG2 LYS+ 81 - HG2 LYS+ 81 (0.48) kept HG2 LYS+ 32 - HG2 LYS+ 32 (0.29) kept Peak 4085 (4.80, 0.91, 20.50 ppm): 4 chemical-shift based assignments, quality = 0.119, support = 0.02, residual support = 0.02: HA LEU 23 - QG2 VAL 125 19.91 +/- 6.94 33.895% * 37.0621% (0.15 0.02 0.02) = 47.875% kept HA GLU- 18 - QG2 VAL 125 22.24 +/- 8.62 23.046% * 24.4600% (0.10 0.02 0.02) = 21.483% kept HB THR 39 - QG2 VAL 125 26.63 +/- 9.35 18.233% * 22.9334% (0.09 0.02 0.02) = 15.935% kept HA ASN 15 - QG2 VAL 125 22.07 +/- 8.21 24.826% * 15.5445% (0.06 0.02 0.02) = 14.707% kept Distance limit 3.64 A violated in 20 structures by 12.16 A, eliminated. Peak unassigned. Peak 4086 (4.18, 0.91, 20.50 ppm): 6 chemical-shift based assignments, quality = 0.126, support = 0.02, residual support = 0.02: HB3 SER 49 - QG2 VAL 125 21.45 +/- 7.99 20.019% * 20.0472% (0.14 0.02 0.02) = 24.743% kept HB THR 106 - QG2 VAL 125 19.80 +/- 6.36 21.625% * 15.7697% (0.11 0.02 0.02) = 21.025% kept HA VAL 105 - QG2 VAL 125 20.03 +/- 5.45 17.420% * 15.7697% (0.11 0.02 0.02) = 16.937% kept HA VAL 65 - QG2 VAL 125 22.07 +/- 6.29 11.822% * 20.0472% (0.14 0.02 0.02) = 14.611% kept HA VAL 73 - QG2 VAL 125 25.39 +/- 8.05 11.237% * 20.9583% (0.15 0.02 0.02) = 14.520% kept HA VAL 87 - QG2 VAL 125 24.02 +/-10.04 17.877% * 7.4078% (0.05 0.02 0.02) = 8.164% kept Reference assignment not found: HA VAL 87 - QG2 VAL 87 Distance limit 3.28 A violated in 20 structures by 9.81 A, eliminated. Peak unassigned. Peak 4087 (2.11, 0.91, 20.50 ppm): 13 chemical-shift based assignments, quality = 0.0388, support = 0.999, residual support = 0.999: O HB VAL 125 - QG2 VAL 125 2.12 +/- 0.02 88.765% * 83.0978% (0.04 10.0 1.00 1.00 1.00) = 99.908% kept T HB2 GLU- 56 - QG2 VAL 125 19.53 +/- 7.47 0.464% * 6.6061% (0.15 1.0 10.00 0.02 0.02) = 0.041% T HB3 GLU- 75 - QG2 VAL 125 27.92 +/- 9.26 0.200% * 6.2739% (0.15 1.0 10.00 0.02 0.02) = 0.017% HB2 LYS+ 110 - QG2 VAL 125 16.58 +/- 4.70 3.140% * 0.1319% (0.03 1.0 1.00 0.02 0.02) = 0.006% HB2 ASP- 28 - QG2 VAL 125 20.97 +/- 7.78 1.355% * 0.2501% (0.06 1.0 1.00 0.02 0.02) = 0.005% HD3 LYS+ 110 - QG2 VAL 125 16.85 +/- 4.64 3.177% * 0.1028% (0.02 1.0 1.00 0.02 0.02) = 0.004% HB VAL 87 - QG2 VAL 125 23.55 +/- 9.98 0.441% * 0.6650% (0.16 1.0 1.00 0.02 0.02) = 0.004% HG2 PRO 112 - QG2 VAL 125 15.81 +/- 4.27 0.506% * 0.5784% (0.14 1.0 1.00 0.02 0.02) = 0.004% HB VAL 105 - QG2 VAL 125 20.04 +/- 5.35 0.408% * 0.5781% (0.14 1.0 1.00 0.02 0.02) = 0.003% HB2 MET 118 - QG2 VAL 125 12.89 +/- 3.60 0.858% * 0.2501% (0.06 1.0 1.00 0.02 0.02) = 0.003% HG2 GLU- 45 - QG2 VAL 125 24.48 +/- 7.41 0.247% * 0.4578% (0.11 1.0 1.00 0.02 0.02) = 0.002% HB3 LEU 43 - QG2 VAL 125 23.79 +/- 8.01 0.173% * 0.6305% (0.15 1.0 1.00 0.02 0.02) = 0.001% HB VAL 65 - QG2 VAL 125 21.73 +/- 6.47 0.265% * 0.3773% (0.09 1.0 1.00 0.02 0.02) = 0.001% Reference assignment not found: HB VAL 87 - QG2 VAL 87 Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 4088 (4.18, 4.16, 62.61 ppm): 5 diagonal assignments: HA VAL 105 - HA VAL 105 (0.70) kept HB3 SER 49 - HB3 SER 49 (0.51) kept HA VAL 65 - HA VAL 65 (0.47) kept HA VAL 73 - HA VAL 73 (0.23) kept * HA VAL 87 - HA VAL 87 (0.11) kept Peak 4089 (2.11, 4.16, 62.61 ppm): 78 chemical-shift based assignments, quality = 0.598, support = 2.15, residual support = 19.2: O HB VAL 105 - HA VAL 105 2.43 +/- 0.30 21.760% * 41.3637% (0.84 10.0 1.00 1.74 7.87) = 55.607% kept * O T HB VAL 87 - HA VAL 87 2.50 +/- 0.15 19.417% * 18.8696% (0.33 10.0 10.00 2.31 31.04) = 22.636% kept O HB VAL 65 - HA VAL 65 2.64 +/- 0.18 16.653% * 16.3412% (0.29 10.0 1.00 3.19 39.16) = 16.813% kept O HB2 LYS+ 110 - HA LYS+ 110 2.81 +/- 0.20 13.878% * 4.7751% (0.08 10.0 1.00 2.81 28.71) = 4.094% kept T HG2 GLU- 45 - HB3 SER 49 9.20 +/- 1.16 0.457% * 7.0691% (0.38 1.0 10.00 0.66 0.83) = 0.200% kept T HB3 GLU- 75 - HA VAL 73 7.22 +/- 0.76 0.858% * 3.5522% (0.22 1.0 10.00 0.57 0.15) = 0.188% kept HD3 LYS+ 110 - HA LYS+ 110 4.27 +/- 0.56 6.992% * 0.4188% (0.07 1.0 1.00 2.25 28.71) = 0.181% kept HG2 PRO 112 - HA VAL 105 11.03 +/- 4.78 1.215% * 1.7773% (0.84 1.0 1.00 0.75 0.02) = 0.133% kept HG2 PRO 112 - HA LYS+ 110 7.26 +/- 1.70 1.407% * 1.0568% (0.37 1.0 1.00 1.01 0.26) = 0.092% T HB2 MET 118 - HA VAL 87 25.74 +/-12.42 3.190% * 0.0710% (0.13 1.0 10.00 0.02 0.02) = 0.014% T HB VAL 87 - HA VAL 105 25.31 +/- 7.58 0.309% * 0.5478% (0.97 1.0 10.00 0.02 0.02) = 0.010% T HB2 GLU- 56 - HB3 SER 49 13.11 +/- 3.45 0.286% * 0.3087% (0.55 1.0 10.00 0.02 0.02) = 0.005% T HB3 GLU- 75 - HA VAL 65 14.70 +/- 2.17 0.210% * 0.2717% (0.48 1.0 10.00 0.02 0.02) = 0.004% T HB2 MET 118 - HB3 SER 49 21.82 +/- 7.96 0.273% * 0.1169% (0.21 1.0 10.00 0.02 0.02) = 0.002% T HB VAL 87 - HA LYS+ 110 24.39 +/- 7.93 0.112% * 0.2408% (0.43 1.0 10.00 0.02 0.02) = 0.002% HB2 GLU- 56 - HA VAL 65 12.21 +/- 3.70 0.873% * 0.0286% (0.51 1.0 1.00 0.02 0.02) = 0.002% T HB VAL 87 - HB3 SER 49 20.12 +/- 3.97 0.069% * 0.3107% (0.55 1.0 10.00 0.02 0.02) = 0.001% HB2 GLU- 56 - HA VAL 105 17.44 +/- 5.09 0.359% * 0.0544% (0.96 1.0 1.00 0.02 0.02) = 0.001% HB2 ASP- 28 - HA VAL 105 16.56 +/- 4.73 0.807% * 0.0206% (0.36 1.0 1.00 0.02 0.02) = 0.001% T HB2 MET 118 - HA VAL 105 21.28 +/- 4.98 0.068% * 0.2060% (0.36 1.0 10.00 0.02 0.02) = 0.001% HB2 GLU- 56 - HA LYS+ 110 16.65 +/- 6.41 0.546% * 0.0239% (0.42 1.0 1.00 0.02 0.02) = 0.001% T HB2 MET 118 - HA LYS+ 110 17.13 +/- 4.02 0.141% * 0.0906% (0.16 1.0 10.00 0.02 0.02) = 0.001% T HB3 GLU- 75 - HB3 SER 49 19.77 +/- 1.88 0.043% * 0.2931% (0.52 1.0 10.00 0.02 0.02) = 0.001% HB VAL 105 - HA LYS+ 110 11.73 +/- 3.85 0.574% * 0.0209% (0.37 1.0 1.00 0.02 0.02) = 0.001% T HB3 GLU- 75 - HA VAL 105 24.92 +/- 2.49 0.021% * 0.5168% (0.91 1.0 10.00 0.02 0.02) = 0.001% HB2 LYS+ 110 - HA VAL 105 11.76 +/- 3.36 1.013% * 0.0109% (0.19 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 43 - HA VAL 65 10.10 +/- 1.58 0.366% * 0.0273% (0.48 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 112 - HA VAL 65 14.71 +/- 6.26 0.366% * 0.0250% (0.44 1.0 1.00 0.02 0.02) = 0.001% HG2 GLU- 45 - HA VAL 65 10.22 +/- 2.03 0.452% * 0.0198% (0.35 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 43 - HB3 SER 49 10.79 +/- 1.01 0.254% * 0.0295% (0.52 1.0 1.00 0.02 0.02) = 0.000% T HB VAL 87 - HA VAL 65 23.86 +/- 3.07 0.025% * 0.2880% (0.51 1.0 10.00 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA LYS+ 110 26.34 +/- 5.79 0.025% * 0.2271% (0.40 1.0 10.00 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA VAL 87 21.87 +/- 2.11 0.032% * 0.1780% (0.31 1.0 10.00 0.02 0.02) = 0.000% HB VAL 105 - HA VAL 65 15.71 +/- 5.15 0.225% * 0.0250% (0.44 1.0 1.00 0.02 0.02) = 0.000% HB VAL 65 - HB3 SER 49 11.08 +/- 2.36 0.310% * 0.0176% (0.31 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HB3 SER 49 17.45 +/- 6.00 0.191% * 0.0270% (0.48 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 110 - HA VAL 65 17.76 +/- 6.35 1.089% * 0.0045% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 43 - HA VAL 73 9.66 +/- 0.85 0.355% * 0.0126% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 110 - HA VAL 65 17.07 +/- 5.84 0.737% * 0.0057% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB VAL 65 - HA VAL 105 16.16 +/- 4.09 0.131% * 0.0311% (0.55 1.0 1.00 0.02 0.02) = 0.000% T HB2 MET 118 - HA VAL 65 23.42 +/- 5.09 0.035% * 0.1083% (0.19 1.0 10.00 0.02 0.02) = 0.000% HD3 LYS+ 110 - HA VAL 105 12.74 +/- 3.58 0.452% * 0.0085% (0.15 1.0 1.00 0.02 0.02) = 0.000% T HB VAL 87 - HA VAL 73 22.21 +/- 1.73 0.028% * 0.1331% (0.24 1.0 10.00 0.02 0.02) = 0.000% HB2 ASP- 28 - HA LYS+ 110 17.34 +/- 5.27 0.324% * 0.0091% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB VAL 105 - HA VAL 87 25.30 +/- 6.91 0.144% * 0.0164% (0.29 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 28 - HA VAL 87 12.86 +/- 3.83 0.310% * 0.0071% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB VAL 125 - HA LYS+ 110 20.91 +/- 5.75 0.359% * 0.0060% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB VAL 65 - HA VAL 73 10.64 +/- 0.92 0.262% * 0.0076% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 43 - HA VAL 105 21.55 +/- 2.50 0.033% * 0.0519% (0.92 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HA VAL 87 23.45 +/- 7.41 0.098% * 0.0164% (0.29 1.0 1.00 0.02 0.02) = 0.000% HB VAL 65 - HA LYS+ 110 17.72 +/- 4.70 0.107% * 0.0137% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 28 - HA VAL 65 15.61 +/- 2.81 0.115% * 0.0108% (0.19 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 45 - HA VAL 105 23.40 +/- 3.11 0.031% * 0.0377% (0.67 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 28 - HB3 SER 49 14.88 +/- 1.64 0.100% * 0.0117% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 43 - HA VAL 87 17.98 +/- 1.83 0.060% * 0.0179% (0.32 1.0 1.00 0.02 0.02) = 0.000% HB VAL 105 - HB3 SER 49 21.79 +/- 3.52 0.039% * 0.0270% (0.48 1.0 1.00 0.02 0.02) = 0.000% T HB2 MET 118 - HA VAL 73 27.97 +/- 4.80 0.019% * 0.0501% (0.09 1.0 10.00 0.02 0.02) = 0.000% HG2 GLU- 45 - HA VAL 73 14.46 +/- 1.43 0.105% * 0.0092% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 43 - HA LYS+ 110 21.50 +/- 4.59 0.042% * 0.0228% (0.40 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 56 - HA VAL 73 20.15 +/- 3.57 0.059% * 0.0132% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 110 - HB3 SER 49 19.42 +/- 5.12 0.112% * 0.0062% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HA VAL 73 19.88 +/- 5.01 0.057% * 0.0116% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB VAL 125 - HA VAL 105 24.58 +/- 6.31 0.047% * 0.0137% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB VAL 105 - HA VAL 73 19.33 +/- 2.83 0.053% * 0.0116% (0.20 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 45 - HA LYS+ 110 22.55 +/- 4.19 0.034% * 0.0166% (0.29 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 110 - HB3 SER 49 20.43 +/- 5.27 0.111% * 0.0048% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB VAL 125 - HA VAL 87 29.28 +/-12.42 0.110% * 0.0047% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB VAL 125 - HB3 SER 49 26.41 +/- 9.92 0.061% * 0.0078% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 110 - HA VAL 87 24.20 +/- 7.80 0.101% * 0.0037% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 56 - HA VAL 87 25.75 +/- 2.79 0.020% * 0.0187% (0.33 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 28 - HA VAL 73 16.88 +/- 1.94 0.072% * 0.0050% (0.09 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 45 - HA VAL 87 24.08 +/- 2.73 0.027% * 0.0130% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB VAL 65 - HA VAL 87 22.78 +/- 2.46 0.027% * 0.0107% (0.19 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 110 - HA VAL 87 25.02 +/- 7.84 0.093% * 0.0029% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 110 - HA VAL 73 21.36 +/- 6.46 0.090% * 0.0026% (0.05 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 110 - HA VAL 73 21.77 +/- 7.41 0.110% * 0.0021% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB VAL 125 - HA VAL 65 27.18 +/- 7.27 0.028% * 0.0072% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB VAL 125 - HA VAL 73 31.18 +/- 9.38 0.036% * 0.0033% (0.06 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 4090 (2.14, 2.13, 32.58 ppm): 2 diagonal assignments: HB3 GLU- 75 - HB3 GLU- 75 (0.18) kept * HB VAL 87 - HB VAL 87 (0.07) kept Peak 4091 (0.93, 4.16, 62.61 ppm): 84 chemical-shift based assignments, quality = 0.718, support = 2.66, residual support = 13.1: O QG2 VAL 105 - HA VAL 105 2.77 +/- 0.29 14.339% * 36.7700% (0.87 10.0 2.77 7.87) = 40.278% kept O QG1 VAL 105 - HA VAL 105 2.81 +/- 0.33 13.624% * 34.2460% (0.81 10.0 2.60 7.87) = 35.641% kept O HG3 LYS+ 110 - HA LYS+ 110 2.93 +/- 0.42 12.622% * 17.2621% (0.42 10.0 1.93 28.71) = 16.644% kept O QG2 VAL 73 - HA VAL 73 2.97 +/- 0.36 11.995% * 3.7388% (0.09 10.0 3.62 41.14) = 3.426% kept * O QG2 VAL 87 - HA VAL 87 3.17 +/- 0.07 8.966% * 2.7950% (0.07 10.0 4.25 31.04) = 1.914% kept HG12 ILE 68 - HA VAL 73 3.67 +/- 1.51 10.002% * 2.4023% (0.24 1.0 4.82 17.79) = 1.836% kept QD1 LEU 67 - HA VAL 73 5.16 +/- 1.05 3.366% * 0.5672% (0.07 1.0 3.69 0.10) = 0.146% kept QG1 VAL 47 - HB3 SER 49 6.71 +/- 0.46 0.991% * 0.4025% (0.14 1.0 1.39 0.54) = 0.030% QD1 LEU 67 - HA VAL 65 6.65 +/- 1.12 1.273% * 0.1970% (0.16 1.0 0.59 0.22) = 0.019% QG2 VAL 62 - HB3 SER 49 8.14 +/- 1.16 0.635% * 0.3433% (0.27 1.0 0.61 0.18) = 0.017% QG2 VAL 40 - HA VAL 73 6.46 +/- 0.56 1.118% * 0.1940% (0.05 1.0 1.97 0.02) = 0.017% HG3 LYS+ 117 - HB3 SER 49 19.31 +/- 8.70 0.956% * 0.1287% (0.21 1.0 0.29 0.02) = 0.009% QD1 LEU 17 - HB3 SER 49 8.49 +/- 2.41 0.770% * 0.0840% (0.48 1.0 0.08 0.02) = 0.005% HG12 ILE 68 - HA VAL 105 16.12 +/- 3.44 0.693% * 0.0410% (0.97 1.0 0.02 0.02) = 0.002% QG1 VAL 47 - HA VAL 65 5.48 +/- 1.74 3.306% * 0.0054% (0.13 1.0 0.02 0.97) = 0.001% QG1 VAL 105 - HA LYS+ 110 9.41 +/- 3.24 0.918% * 0.0151% (0.36 1.0 0.02 0.02) = 0.001% HG3 LYS+ 110 - HA VAL 105 12.78 +/- 3.18 0.338% * 0.0406% (0.96 1.0 0.02 0.02) = 0.001% QG2 VAL 105 - HA LYS+ 110 9.49 +/- 3.11 0.779% * 0.0162% (0.38 1.0 0.02 0.02) = 0.001% HG12 ILE 68 - HA VAL 65 8.61 +/- 1.37 0.565% * 0.0216% (0.51 1.0 0.02 0.02) = 0.001% QG2 VAL 62 - HA VAL 65 6.74 +/- 0.81 1.025% * 0.0105% (0.25 1.0 0.02 0.16) = 0.001% QG2 ILE 29 - HB3 SER 49 6.86 +/- 1.57 1.164% * 0.0079% (0.19 1.0 0.02 0.02) = 0.001% QD1 LEU 17 - HA VAL 87 9.69 +/- 2.10 0.679% * 0.0123% (0.29 1.0 0.02 0.02) = 0.001% QG2 VAL 87 - HA VAL 105 21.02 +/- 6.48 0.813% * 0.0081% (0.19 1.0 0.02 0.02) = 0.001% QG1 VAL 105 - HA VAL 65 13.03 +/- 4.04 0.313% * 0.0180% (0.43 1.0 0.02 0.02) = 0.000% QD1 LEU 17 - HA VAL 65 12.10 +/- 2.47 0.286% * 0.0187% (0.44 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA VAL 65 17.91 +/- 5.82 0.246% * 0.0214% (0.51 1.0 0.02 0.02) = 0.000% QD1 LEU 17 - HA LYS+ 110 15.72 +/- 5.03 0.318% * 0.0156% (0.37 1.0 0.02 0.02) = 0.000% QG2 VAL 105 - HA VAL 65 13.36 +/- 4.12 0.247% * 0.0193% (0.46 1.0 0.02 0.02) = 0.000% QD1 LEU 17 - HA VAL 105 17.14 +/- 4.11 0.126% * 0.0356% (0.84 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - HA VAL 87 21.37 +/- 6.08 0.375% * 0.0118% (0.28 1.0 0.02 0.02) = 0.000% QG2 VAL 80 - HB3 SER 49 12.46 +/- 1.76 0.171% * 0.0220% (0.52 1.0 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA VAL 105 19.45 +/- 5.91 0.243% * 0.0154% (0.36 1.0 0.02 0.02) = 0.000% QG2 VAL 80 - HA VAL 87 11.68 +/- 1.43 0.243% * 0.0134% (0.32 1.0 0.02 0.02) = 0.000% HG12 ILE 68 - HA LYS+ 110 19.41 +/- 5.83 0.160% * 0.0180% (0.43 1.0 0.02 0.02) = 0.000% QG2 VAL 73 - HA VAL 65 9.71 +/- 1.35 0.348% * 0.0081% (0.19 1.0 0.02 0.02) = 0.000% QG2 ILE 29 - HA LYS+ 110 14.39 +/- 3.86 0.372% * 0.0061% (0.15 1.0 0.02 0.02) = 0.000% QG2 ILE 29 - HA VAL 65 10.87 +/- 1.74 0.278% * 0.0074% (0.17 1.0 0.02 0.02) = 0.000% QG2 VAL 80 - HA VAL 65 14.91 +/- 1.65 0.100% * 0.0204% (0.48 1.0 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA VAL 87 24.52 +/-11.21 0.376% * 0.0053% (0.13 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB3 SER 49 20.24 +/- 5.29 0.079% * 0.0231% (0.55 1.0 0.02 0.02) = 0.000% QD1 LEU 67 - HB3 SER 49 10.73 +/- 1.05 0.249% * 0.0072% (0.17 1.0 0.02 0.02) = 0.000% QG1 VAL 47 - HA VAL 105 13.64 +/- 2.51 0.174% * 0.0102% (0.24 1.0 0.02 0.02) = 0.000% QG2 ILE 29 - HA VAL 105 15.43 +/- 3.10 0.126% * 0.0140% (0.33 1.0 0.02 0.02) = 0.000% QG2 VAL 105 - HA VAL 87 21.48 +/- 5.95 0.128% * 0.0127% (0.30 1.0 0.02 0.02) = 0.000% QG2 VAL 62 - HA VAL 105 17.24 +/- 2.83 0.079% * 0.0200% (0.47 1.0 0.02 0.02) = 0.000% QD1 LEU 67 - HA VAL 105 15.31 +/- 2.32 0.111% * 0.0127% (0.30 1.0 0.02 0.02) = 0.000% QG2 VAL 80 - HA VAL 73 12.55 +/- 0.72 0.149% * 0.0094% (0.22 1.0 0.02 0.02) = 0.000% QG2 VAL 80 - HA VAL 105 22.40 +/- 3.51 0.035% * 0.0388% (0.92 1.0 0.02 0.02) = 0.000% QG2 VAL 105 - HB3 SER 49 18.29 +/- 2.94 0.064% * 0.0209% (0.49 1.0 0.02 0.02) = 0.000% HG12 ILE 68 - HB3 SER 49 17.62 +/- 1.48 0.057% * 0.0233% (0.55 1.0 0.02 0.02) = 0.000% QD1 LEU 17 - HA VAL 73 13.14 +/- 1.70 0.147% * 0.0086% (0.20 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - HB3 SER 49 18.05 +/- 2.78 0.064% * 0.0194% (0.46 1.0 0.02 0.02) = 0.000% QG2 VAL 80 - HA LYS+ 110 21.48 +/- 5.83 0.071% * 0.0170% (0.40 1.0 0.02 0.02) = 0.000% QG2 VAL 62 - HA VAL 73 11.67 +/- 2.38 0.250% * 0.0048% (0.11 1.0 0.02 0.02) = 0.000% QG2 VAL 40 - HA VAL 65 10.52 +/- 1.15 0.280% * 0.0043% (0.10 1.0 0.02 0.02) = 0.000% QG2 ILE 29 - HA VAL 87 12.24 +/- 2.35 0.244% * 0.0048% (0.11 1.0 0.02 0.02) = 0.000% QG2 VAL 73 - HA VAL 105 17.12 +/- 2.52 0.071% * 0.0154% (0.36 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA VAL 73 22.00 +/- 6.73 0.107% * 0.0099% (0.23 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA VAL 87 24.82 +/- 8.31 0.073% * 0.0140% (0.33 1.0 0.02 0.02) = 0.000% QG1 VAL 47 - HA VAL 73 9.87 +/- 1.02 0.344% * 0.0025% (0.06 1.0 0.02 0.02) = 0.000% QG2 VAL 73 - HA LYS+ 110 19.56 +/- 5.12 0.125% * 0.0068% (0.16 1.0 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA LYS+ 110 16.51 +/- 3.66 0.115% * 0.0068% (0.16 1.0 0.02 0.02) = 0.000% QG2 VAL 62 - HA LYS+ 110 17.34 +/- 3.38 0.084% * 0.0088% (0.21 1.0 0.02 0.02) = 0.000% QG2 VAL 105 - HA VAL 73 16.57 +/- 2.43 0.080% * 0.0089% (0.21 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - HA VAL 73 16.18 +/- 2.14 0.082% * 0.0083% (0.20 1.0 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA VAL 65 20.53 +/- 5.94 0.084% * 0.0081% (0.19 1.0 0.02 0.02) = 0.000% QG1 VAL 47 - HA LYS+ 110 14.13 +/- 2.90 0.142% * 0.0045% (0.11 1.0 0.02 0.02) = 0.000% QG2 VAL 40 - HB3 SER 49 13.02 +/- 1.10 0.137% * 0.0046% (0.11 1.0 0.02 0.02) = 0.000% QD1 LEU 67 - HA LYS+ 110 16.10 +/- 3.79 0.109% * 0.0056% (0.13 1.0 0.02 0.02) = 0.000% QG2 VAL 87 - HA LYS+ 110 20.33 +/- 6.40 0.153% * 0.0036% (0.08 1.0 0.02 0.02) = 0.000% QG2 VAL 73 - HB3 SER 49 17.16 +/- 1.21 0.059% * 0.0087% (0.21 1.0 0.02 0.02) = 0.000% HG12 ILE 68 - HA VAL 87 21.24 +/- 1.99 0.034% * 0.0141% (0.33 1.0 0.02 0.02) = 0.000% QG2 VAL 87 - HB3 SER 49 16.32 +/- 2.89 0.094% * 0.0046% (0.11 1.0 0.02 0.02) = 0.000% QG2 ILE 29 - HA VAL 73 13.95 +/- 1.07 0.109% * 0.0034% (0.08 1.0 0.02 0.02) = 0.000% QG2 VAL 40 - HA VAL 105 19.57 +/- 2.08 0.045% * 0.0081% (0.19 1.0 0.02 0.02) = 0.000% QD1 LEU 67 - HA VAL 87 15.85 +/- 1.33 0.079% * 0.0044% (0.10 1.0 0.02 0.02) = 0.000% QG1 VAL 47 - HA VAL 87 15.63 +/- 2.06 0.090% * 0.0035% (0.08 1.0 0.02 0.02) = 0.000% QG2 VAL 62 - HA VAL 87 21.03 +/- 2.92 0.038% * 0.0069% (0.16 1.0 0.02 0.02) = 0.000% QG2 VAL 40 - HA VAL 87 15.75 +/- 1.14 0.081% * 0.0028% (0.07 1.0 0.02 0.02) = 0.000% QG2 VAL 87 - HA VAL 65 19.72 +/- 2.66 0.047% * 0.0043% (0.10 1.0 0.02 0.02) = 0.000% QG2 VAL 40 - HA LYS+ 110 20.10 +/- 4.39 0.055% * 0.0036% (0.08 1.0 0.02 0.02) = 0.000% QG2 VAL 73 - HA VAL 87 20.50 +/- 1.80 0.036% * 0.0053% (0.13 1.0 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA VAL 73 24.85 +/- 5.83 0.035% * 0.0037% (0.09 1.0 0.02 0.02) = 0.000% QG2 VAL 87 - HA VAL 73 18.50 +/- 1.89 0.050% * 0.0020% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 0 structures by 0.00 A, kept. Peak 4092 (0.91, 0.91, 20.50 ppm): 13 chemical-shift based assignments, quality = 0.107, support = 0.02, residual support = 0.02: HG3 LYS+ 117 - QG2 VAL 125 14.71 +/- 3.83 14.010% * 11.0320% (0.13 0.02 0.02) = 19.383% kept HG3 LYS+ 110 - QG2 VAL 125 16.74 +/- 4.57 12.882% * 10.5759% (0.12 0.02 0.02) = 17.086% kept QG2 VAL 80 - QG2 VAL 125 21.07 +/- 8.81 8.009% * 11.8451% (0.14 0.02 0.02) = 11.897% kept QG1 VAL 47 - QG2 VAL 125 17.27 +/- 5.99 7.141% * 9.0725% (0.11 0.02 0.02) = 8.125% kept QG2 VAL 87 - QG2 VAL 125 19.46 +/- 8.17 7.711% * 8.0109% (0.09 0.02 0.02) = 7.747% kept QG2 VAL 105 - QG2 VAL 125 16.55 +/- 4.57 9.787% * 5.9215% (0.07 0.02 0.02) = 7.268% kept QG2 VAL 40 - QG2 VAL 125 21.40 +/- 7.59 5.685% * 8.0109% (0.09 0.02 0.02) = 5.711% kept QD1 LEU 67 - QG2 VAL 125 19.32 +/- 6.47 4.317% * 10.0937% (0.12 0.02 0.02) = 5.465% kept QG1 VAL 105 - QG2 VAL 125 16.48 +/- 4.53 8.705% * 4.9570% (0.06 0.02 0.02) = 5.411% kept QD1 LEU 17 - QG2 VAL 125 17.98 +/- 6.35 7.319% * 5.4299% (0.06 0.02 0.02) = 4.984% kept HG12 ILE 68 - QG2 VAL 125 23.95 +/- 7.18 2.510% * 9.5908% (0.11 0.02 0.02) = 3.019% kept QG1 VAL 80 - QG2 VAL 125 20.40 +/- 7.98 5.200% * 3.6722% (0.04 0.02 0.02) = 2.395% kept QG2 VAL 62 - QG2 VAL 125 19.90 +/- 5.58 6.724% * 1.7875% (0.02 0.02 0.02) = 1.507% kept Reference assignment not found: QG2 VAL 87 - QG2 VAL 87 Distance limit 2.40 A violated in 20 structures by 6.65 A, eliminated. Peak unassigned. Peak 4093 (3.53, 0.45, 25.58 ppm): 6 chemical-shift based assignments, quality = 0.354, support = 3.85, residual support = 59.9: * T HB2 SER 69 - QD2 LEU 74 3.40 +/- 0.94 55.802% * 82.8023% (0.35 10.00 3.90 61.81) = 95.607% kept HA LYS+ 44 - QD2 LEU 43 5.87 +/- 0.16 10.533% * 13.6583% (0.29 1.00 4.04 26.37) = 2.977% kept HA LYS+ 44 - QD2 LEU 74 6.76 +/- 1.96 21.889% * 2.9800% (0.82 1.00 0.31 0.02) = 1.350% kept T HB2 SER 69 - QD2 LEU 43 7.42 +/- 1.84 10.574% * 0.2879% (0.12 10.00 0.02 0.02) = 0.063% HA1 GLY 26 - QD2 LEU 74 16.71 +/- 1.63 0.563% * 0.2014% (0.85 1.00 0.02 0.02) = 0.002% HA1 GLY 26 - QD2 LEU 43 15.51 +/- 1.49 0.639% * 0.0700% (0.30 1.00 0.02 0.02) = 0.001% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 4094 (3.72, -0.03, 22.30 ppm): 5 chemical-shift based assignments, quality = 0.854, support = 3.91, residual support = 61.8: * T HB3 SER 69 - QD1 LEU 74 2.45 +/- 0.57 87.281% * 99.8148% (0.85 10.00 3.91 61.81) = 99.993% kept HA LEU 43 - QD1 LEU 74 7.47 +/- 1.50 8.817% * 0.0393% (0.34 1.00 0.02 0.02) = 0.004% HA LYS+ 81 - QD1 LEU 74 9.26 +/- 1.12 2.067% * 0.0698% (0.60 1.00 0.02 0.02) = 0.002% HB2 TRP 51 - QD1 LEU 74 11.67 +/- 1.49 1.243% * 0.0605% (0.52 1.00 0.02 0.02) = 0.001% HD3 PRO 104 - QD1 LEU 74 16.13 +/- 2.42 0.592% * 0.0156% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 4095 (4.20, -0.03, 22.35 ppm): 5 chemical-shift based assignments, quality = 0.576, support = 4.39, residual support = 17.4: * HA VAL 73 - QD1 LEU 74 3.98 +/- 0.73 71.242% * 78.1297% (0.57 4.61 18.46) = 94.417% kept HA ASP- 82 - QD1 LEU 74 7.80 +/- 1.15 18.757% * 15.3474% (0.76 0.67 0.02) = 4.883% kept HA VAL 65 - QD1 LEU 74 9.12 +/- 1.07 6.817% * 5.8682% (0.65 0.30 0.02) = 0.679% kept HB3 SER 49 - QD1 LEU 74 13.52 +/- 1.34 2.281% * 0.4699% (0.78 0.02 0.02) = 0.018% HA GLU- 12 - QD1 LEU 74 19.10 +/- 2.10 0.903% * 0.1848% (0.31 0.02 0.02) = 0.003% Distance limit 4.38 A violated in 0 structures by 0.07 A, kept. Peak 4096 (0.92, 4.19, 62.90 ppm): 70 chemical-shift based assignments, quality = 0.341, support = 3.64, residual support = 21.6: O QG2 VAL 73 - HA VAL 73 2.97 +/- 0.36 14.064% * 23.1251% (0.21 10.0 3.62 41.14) = 28.422% kept * HG12 ILE 68 - HA VAL 73 3.67 +/- 1.51 11.671% * 23.6942% (0.90 1.0 4.82 17.79) = 24.165% kept O QG2 VAL 105 - HA VAL 105 2.77 +/- 0.29 17.206% * 12.1089% (0.11 10.0 2.77 7.87) = 18.207% kept O QG1 VAL 105 - HA VAL 105 2.81 +/- 0.33 16.065% * 10.7875% (0.10 10.0 2.60 7.87) = 15.144% kept O QG2 VAL 87 - HA VAL 87 3.17 +/- 0.07 10.749% * 10.3336% (0.09 10.0 4.25 31.04) = 9.707% kept QD1 LEU 67 - HA VAL 73 5.16 +/- 1.05 4.144% * 9.3268% (0.46 1.0 3.69 0.10) = 3.377% kept QG2 VAL 40 - HA VAL 73 6.46 +/- 0.56 1.340% * 3.4871% (0.33 1.0 1.97 0.02) = 0.408% kept QG1 VAL 47 - HB3 SER 49 6.71 +/- 0.46 1.180% * 2.5389% (0.34 1.0 1.39 0.54) = 0.262% kept QD1 LEU 67 - HA VAL 65 6.65 +/- 1.12 1.499% * 0.8590% (0.27 1.0 0.59 0.22) = 0.112% kept HG3 LYS+ 117 - HB3 SER 49 19.31 +/- 8.70 1.128% * 0.7428% (0.46 1.0 0.29 0.02) = 0.073% QG2 VAL 62 - HB3 SER 49 8.14 +/- 1.16 0.775% * 0.8327% (0.25 1.0 0.61 0.18) = 0.056% QD1 LEU 17 - HB3 SER 49 8.49 +/- 2.41 0.917% * 0.2545% (0.56 1.0 0.08 0.02) = 0.020% QG1 VAL 47 - HA VAL 65 5.48 +/- 1.74 4.102% * 0.0245% (0.22 1.0 0.02 0.97) = 0.009% HG12 ILE 68 - HA VAL 65 8.61 +/- 1.37 0.674% * 0.0564% (0.52 1.0 0.02 0.02) = 0.003% QG2 ILE 29 - HB3 SER 49 6.86 +/- 1.57 1.366% * 0.0176% (0.16 1.0 0.02 0.02) = 0.002% QG2 VAL 62 - HA VAL 65 6.74 +/- 0.81 1.210% * 0.0184% (0.17 1.0 0.02 0.16) = 0.002% QG2 VAL 80 - HA VAL 73 12.55 +/- 0.72 0.177% * 0.1039% (0.95 1.0 0.02 0.02) = 0.002% QG2 VAL 80 - HB3 SER 49 12.46 +/- 1.76 0.204% * 0.0890% (0.82 1.0 0.02 0.02) = 0.002% QG1 VAL 47 - HA VAL 73 9.87 +/- 1.02 0.409% * 0.0427% (0.39 1.0 0.02 0.02) = 0.002% HG3 LYS+ 110 - HA VAL 65 17.91 +/- 5.82 0.294% * 0.0584% (0.54 1.0 0.02 0.02) = 0.002% QD1 LEU 17 - HA VAL 87 9.69 +/- 2.10 0.803% * 0.0208% (0.19 1.0 0.02 0.02) = 0.001% QG1 VAL 105 - HA VAL 65 13.03 +/- 4.04 0.383% * 0.0386% (0.35 1.0 0.02 0.02) = 0.001% QD1 LEU 17 - HA VAL 65 12.10 +/- 2.47 0.355% * 0.0409% (0.38 1.0 0.02 0.02) = 0.001% HG12 ILE 68 - HA VAL 105 16.12 +/- 3.44 0.884% * 0.0158% (0.14 1.0 0.02 0.02) = 0.001% QG2 VAL 105 - HA VAL 65 13.36 +/- 4.12 0.300% * 0.0433% (0.40 1.0 0.02 0.02) = 0.001% QD1 LEU 67 - HB3 SER 49 10.73 +/- 1.05 0.297% * 0.0433% (0.40 1.0 0.02 0.02) = 0.001% HG3 LYS+ 110 - HA VAL 73 22.00 +/- 6.73 0.125% * 0.1018% (0.93 1.0 0.02 0.02) = 0.001% QD1 LEU 17 - HA VAL 73 13.14 +/- 1.70 0.178% * 0.0713% (0.65 1.0 0.02 0.02) = 0.001% QG2 VAL 62 - HA VAL 73 11.67 +/- 2.38 0.294% * 0.0321% (0.29 1.0 0.02 0.02) = 0.001% QG2 VAL 80 - HA VAL 87 11.68 +/- 1.43 0.298% * 0.0303% (0.28 1.0 0.02 0.02) = 0.001% QG1 VAL 105 - HA VAL 87 21.37 +/- 6.08 0.441% * 0.0196% (0.18 1.0 0.02 0.02) = 0.001% HG3 LYS+ 110 - HB3 SER 49 20.24 +/- 5.29 0.097% * 0.0872% (0.80 1.0 0.02 0.02) = 0.001% HG3 LYS+ 117 - HA VAL 87 24.52 +/-11.21 0.478% * 0.0172% (0.16 1.0 0.02 0.02) = 0.001% QG2 VAL 105 - HA VAL 73 16.57 +/- 2.43 0.098% * 0.0754% (0.69 1.0 0.02 0.02) = 0.001% QG2 VAL 80 - HA VAL 65 14.91 +/- 1.65 0.119% * 0.0596% (0.55 1.0 0.02 0.02) = 0.001% HG3 LYS+ 110 - HA VAL 105 12.78 +/- 3.18 0.418% * 0.0163% (0.15 1.0 0.02 0.02) = 0.001% QG2 VAL 40 - HA VAL 65 10.52 +/- 1.15 0.336% * 0.0203% (0.19 1.0 0.02 0.02) = 0.001% QG1 VAL 105 - HA VAL 73 16.18 +/- 2.14 0.099% * 0.0672% (0.62 1.0 0.02 0.02) = 0.001% HG12 ILE 68 - HB3 SER 49 17.62 +/- 1.48 0.068% * 0.0842% (0.77 1.0 0.02 0.02) = 0.000% QG2 VAL 73 - HA VAL 65 9.71 +/- 1.35 0.419% * 0.0133% (0.12 1.0 0.02 0.02) = 0.000% QG2 VAL 87 - HA VAL 105 21.02 +/- 6.48 0.955% * 0.0057% (0.05 1.0 0.02 0.02) = 0.000% QG2 VAL 105 - HB3 SER 49 18.29 +/- 2.94 0.079% * 0.0646% (0.59 1.0 0.02 0.02) = 0.000% QG2 VAL 40 - HB3 SER 49 13.02 +/- 1.10 0.164% * 0.0303% (0.28 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - HB3 SER 49 18.05 +/- 2.78 0.079% * 0.0576% (0.53 1.0 0.02 0.02) = 0.000% QG2 ILE 29 - HA VAL 65 10.87 +/- 1.74 0.338% * 0.0118% (0.11 1.0 0.02 0.02) = 0.000% QG2 VAL 87 - HB3 SER 49 16.32 +/- 2.89 0.113% * 0.0303% (0.28 1.0 0.02 0.02) = 0.000% QG2 VAL 105 - HA VAL 87 21.48 +/- 5.95 0.150% * 0.0220% (0.20 1.0 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA VAL 65 20.53 +/- 5.94 0.095% * 0.0337% (0.31 1.0 0.02 0.02) = 0.000% QG2 ILE 29 - HA VAL 73 13.95 +/- 1.07 0.130% * 0.0206% (0.19 1.0 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA VAL 105 19.45 +/- 5.91 0.279% * 0.0094% (0.09 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA VAL 87 24.82 +/- 8.31 0.084% * 0.0297% (0.27 1.0 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA VAL 73 24.85 +/- 5.83 0.042% * 0.0588% (0.54 1.0 0.02 0.02) = 0.000% QG2 VAL 87 - HA VAL 73 18.50 +/- 1.89 0.060% * 0.0354% (0.33 1.0 0.02 0.02) = 0.000% QG2 ILE 29 - HA VAL 87 12.24 +/- 2.35 0.281% * 0.0060% (0.06 1.0 0.02 0.02) = 0.000% QD1 LEU 17 - HA VAL 105 17.14 +/- 4.11 0.145% * 0.0115% (0.11 1.0 0.02 0.02) = 0.000% QG1 VAL 47 - HA VAL 105 13.64 +/- 2.51 0.216% * 0.0069% (0.06 1.0 0.02 0.02) = 0.000% QD1 LEU 67 - HA VAL 87 15.85 +/- 1.33 0.096% * 0.0147% (0.14 1.0 0.02 0.02) = 0.000% QG2 VAL 73 - HB3 SER 49 17.16 +/- 1.21 0.071% * 0.0198% (0.18 1.0 0.02 0.02) = 0.000% QG1 VAL 47 - HA VAL 87 15.63 +/- 2.06 0.106% * 0.0125% (0.11 1.0 0.02 0.02) = 0.000% HG12 ILE 68 - HA VAL 87 21.24 +/- 1.99 0.041% * 0.0287% (0.26 1.0 0.02 0.02) = 0.000% QG2 VAL 87 - HA VAL 65 19.72 +/- 2.66 0.057% * 0.0203% (0.19 1.0 0.02 0.02) = 0.000% QD1 LEU 67 - HA VAL 105 15.31 +/- 2.32 0.138% * 0.0081% (0.07 1.0 0.02 0.02) = 0.000% QG2 VAL 40 - HA VAL 87 15.75 +/- 1.14 0.098% * 0.0103% (0.09 1.0 0.02 0.02) = 0.000% QG2 VAL 80 - HA VAL 105 22.40 +/- 3.51 0.041% * 0.0167% (0.15 1.0 0.02 0.02) = 0.000% QG2 VAL 62 - HA VAL 105 17.24 +/- 2.83 0.097% * 0.0051% (0.05 1.0 0.02 0.02) = 0.000% QG2 ILE 29 - HA VAL 105 15.43 +/- 3.10 0.150% * 0.0033% (0.03 1.0 0.02 0.02) = 0.000% QG2 VAL 62 - HA VAL 87 21.03 +/- 2.92 0.046% * 0.0094% (0.09 1.0 0.02 0.02) = 0.000% QG2 VAL 73 - HA VAL 105 17.12 +/- 2.52 0.087% * 0.0037% (0.03 1.0 0.02 0.02) = 0.000% QG2 VAL 40 - HA VAL 105 19.57 +/- 2.08 0.055% * 0.0057% (0.05 1.0 0.02 0.02) = 0.000% QG2 VAL 73 - HA VAL 87 20.50 +/- 1.80 0.043% * 0.0067% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 4097 (0.94, 4.18, 62.90 ppm): 50 chemical-shift based assignments, quality = 0.712, support = 3.49, residual support = 31.5: * O QG2 VAL 73 - HA VAL 73 2.97 +/- 0.36 18.033% * 68.0893% (0.93 10.0 3.62 41.14) = 68.761% kept O QG2 VAL 105 - HA VAL 105 2.77 +/- 0.29 22.417% * 9.4400% (0.13 10.0 2.77 7.87) = 11.851% kept O QG1 VAL 105 - HA VAL 105 2.81 +/- 0.33 20.617% * 10.2262% (0.14 10.0 2.60 7.87) = 11.807% kept HG12 ILE 68 - HA VAL 73 3.67 +/- 1.51 14.817% * 8.9513% (0.51 1.0 4.82 17.79) = 7.428% kept QG2 VAL 62 - HB3 SER 49 8.14 +/- 1.16 1.019% * 1.8180% (0.82 1.0 0.61 0.18) = 0.104% kept QD1 LEU 17 - HB3 SER 49 8.49 +/- 2.41 1.183% * 0.2090% (0.69 1.0 0.08 0.02) = 0.014% QG2 VAL 99 - HA VAL 65 6.47 +/- 2.15 5.182% * 0.0244% (0.33 1.0 0.02 0.02) = 0.007% QG2 ILE 29 - HB3 SER 49 6.86 +/- 1.57 1.767% * 0.0568% (0.78 1.0 0.02 0.02) = 0.006% QG2 VAL 62 - HA VAL 65 6.74 +/- 0.81 1.569% * 0.0402% (0.55 1.0 0.02 0.16) = 0.004% QG2 VAL 99 - HA VAL 73 8.14 +/- 1.17 1.120% * 0.0428% (0.59 1.0 0.02 0.02) = 0.003% QG2 VAL 62 - HA VAL 73 11.67 +/- 2.38 0.380% * 0.0704% (0.96 1.0 0.02 0.02) = 0.001% QG2 VAL 73 - HA VAL 65 9.71 +/- 1.35 0.544% * 0.0389% (0.53 1.0 0.02 0.02) = 0.001% HG12 ILE 68 - HA VAL 65 8.61 +/- 1.37 0.883% * 0.0212% (0.29 1.0 0.02 0.02) = 0.001% QD1 LEU 17 - HA VAL 87 9.69 +/- 2.10 1.013% * 0.0183% (0.25 1.0 0.02 0.02) = 0.001% QG2 VAL 99 - HB3 SER 49 10.11 +/- 0.92 0.492% * 0.0364% (0.50 1.0 0.02 0.02) = 0.001% QG1 VAL 105 - HA VAL 65 13.03 +/- 4.04 0.497% * 0.0349% (0.48 1.0 0.02 0.02) = 0.001% QG2 ILE 29 - HA VAL 65 10.87 +/- 1.74 0.447% * 0.0381% (0.52 1.0 0.02 0.02) = 0.001% QD1 LEU 17 - HA VAL 65 12.10 +/- 2.47 0.476% * 0.0336% (0.46 1.0 0.02 0.02) = 0.001% QD1 LEU 17 - HA VAL 73 13.14 +/- 1.70 0.233% * 0.0589% (0.81 1.0 0.02 0.02) = 0.001% QG2 VAL 105 - HA VAL 65 13.36 +/- 4.12 0.387% * 0.0323% (0.44 1.0 0.02 0.02) = 0.001% QG2 ILE 29 - HA VAL 73 13.95 +/- 1.07 0.169% * 0.0667% (0.91 1.0 0.02 0.02) = 0.001% QG1 VAL 105 - HA VAL 87 21.37 +/- 6.08 0.550% * 0.0190% (0.26 1.0 0.02 0.02) = 0.001% QG1 VAL 105 - HA VAL 73 16.18 +/- 2.14 0.130% * 0.0612% (0.84 1.0 0.02 0.02) = 0.000% QG2 ILE 29 - HA VAL 87 12.24 +/- 2.35 0.358% * 0.0208% (0.28 1.0 0.02 0.02) = 0.000% HG12 ILE 68 - HA VAL 105 16.12 +/- 3.44 1.192% * 0.0062% (0.08 1.0 0.02 0.02) = 0.000% QG2 VAL 105 - HA VAL 73 16.57 +/- 2.43 0.127% * 0.0565% (0.77 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA VAL 65 17.91 +/- 5.82 0.381% * 0.0181% (0.25 1.0 0.02 0.02) = 0.000% QG2 VAL 80 - HA VAL 73 12.55 +/- 0.72 0.231% * 0.0241% (0.33 1.0 0.02 0.02) = 0.000% QG2 VAL 80 - HB3 SER 49 12.46 +/- 1.76 0.267% * 0.0205% (0.28 1.0 0.02 0.02) = 0.000% QG2 VAL 73 - HB3 SER 49 17.16 +/- 1.21 0.093% * 0.0580% (0.79 1.0 0.02 0.02) = 0.000% QG1 VAL 105 - HB3 SER 49 18.05 +/- 2.78 0.102% * 0.0521% (0.71 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA VAL 73 22.00 +/- 6.73 0.163% * 0.0316% (0.43 1.0 0.02 0.02) = 0.000% QG2 VAL 105 - HB3 SER 49 18.29 +/- 2.94 0.102% * 0.0481% (0.66 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB3 SER 49 20.24 +/- 5.29 0.126% * 0.0269% (0.37 1.0 0.02 0.02) = 0.000% QG2 VAL 105 - HA VAL 87 21.48 +/- 5.95 0.188% * 0.0176% (0.24 1.0 0.02 0.02) = 0.000% QG2 VAL 99 - HA VAL 105 11.95 +/- 2.19 0.449% * 0.0072% (0.10 1.0 0.02 0.02) = 0.000% QG2 VAL 80 - HA VAL 87 11.68 +/- 1.43 0.391% * 0.0075% (0.10 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA VAL 105 12.78 +/- 3.18 0.550% * 0.0053% (0.07 1.0 0.02 0.02) = 0.000% HG12 ILE 68 - HB3 SER 49 17.62 +/- 1.48 0.088% * 0.0316% (0.43 1.0 0.02 0.02) = 0.000% QG2 VAL 99 - HA VAL 87 14.37 +/- 1.37 0.166% * 0.0133% (0.18 1.0 0.02 0.02) = 0.000% QG2 ILE 29 - HA VAL 105 15.43 +/- 3.10 0.192% * 0.0112% (0.15 1.0 0.02 0.02) = 0.000% QG2 VAL 80 - HA VAL 65 14.91 +/- 1.65 0.155% * 0.0137% (0.19 1.0 0.02 0.02) = 0.000% QD1 LEU 17 - HA VAL 105 17.14 +/- 4.11 0.185% * 0.0098% (0.13 1.0 0.02 0.02) = 0.000% QG2 VAL 62 - HA VAL 105 17.24 +/- 2.83 0.126% * 0.0118% (0.16 1.0 0.02 0.02) = 0.000% QG2 VAL 62 - HA VAL 87 21.03 +/- 2.92 0.060% * 0.0219% (0.30 1.0 0.02 0.02) = 0.000% QG2 VAL 73 - HA VAL 105 17.12 +/- 2.52 0.114% * 0.0114% (0.16 1.0 0.02 0.02) = 0.000% QG2 VAL 73 - HA VAL 87 20.50 +/- 1.80 0.056% * 0.0212% (0.29 1.0 0.02 0.02) = 0.000% HG3 LYS+ 110 - HA VAL 87 24.82 +/- 8.31 0.107% * 0.0098% (0.13 1.0 0.02 0.02) = 0.000% HG12 ILE 68 - HA VAL 87 21.24 +/- 1.99 0.054% * 0.0116% (0.16 1.0 0.02 0.02) = 0.000% QG2 VAL 80 - HA VAL 105 22.40 +/- 3.51 0.054% * 0.0040% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 4098 (8.81, 0.68, 17.95 ppm): 10 chemical-shift based assignments, quality = 0.238, support = 3.74, residual support = 14.5: * HN SER 69 - QG2 ILE 68 3.11 +/- 0.27 78.979% * 79.2359% (0.24 3.81 14.79) = 97.994% kept HN LYS+ 60 - QG2 ILE 101 10.64 +/- 3.56 7.950% * 15.0725% (0.31 0.55 0.02) = 1.876% kept HN ASN 57 - QG2 ILE 101 10.46 +/- 2.15 3.541% * 0.8721% (0.50 0.02 0.02) = 0.048% HN ASN 57 - QG2 ILE 68 15.82 +/- 2.27 0.897% * 1.3428% (0.77 0.02 0.02) = 0.019% HN LYS+ 60 - QG2 ILE 68 14.11 +/- 1.88 1.368% * 0.8477% (0.48 0.02 0.02) = 0.018% HN LYS+ 32 - QG2 ILE 101 14.18 +/- 2.11 1.186% * 0.7786% (0.44 0.02 0.02) = 0.014% HN LYS+ 32 - QG2 ILE 68 16.39 +/- 1.23 0.579% * 1.1989% (0.68 0.02 0.02) = 0.011% HN SER 69 - QG2 ILE 101 11.44 +/- 1.28 2.164% * 0.2704% (0.15 0.02 0.02) = 0.009% HN THR 95 - QG2 ILE 68 12.31 +/- 1.22 1.440% * 0.2310% (0.13 0.02 0.02) = 0.005% HN THR 95 - QG2 ILE 101 13.49 +/- 2.18 1.894% * 0.1500% (0.09 0.02 0.02) = 0.004% Distance limit 3.29 A violated in 0 structures by 0.02 A, kept. Peak 4099 (2.23, 1.15, 19.91 ppm): 14 chemical-shift based assignments, quality = 0.335, support = 3.41, residual support = 21.9: * T HG3 GLU- 18 - QB ALA 33 3.41 +/- 0.79 44.221% * 88.0085% (0.34 10.00 3.46 22.75) = 95.665% kept HG3 GLN 16 - QB ALA 33 8.44 +/- 3.03 17.203% * 8.9866% (0.25 1.00 2.74 3.99) = 3.800% kept HB3 ASN 15 - QB ALA 33 6.95 +/- 2.37 14.545% * 1.3299% (0.18 1.00 0.57 0.02) = 0.476% kept T HG3 GLU- 109 - QB ALA 33 20.05 +/- 7.03 0.802% * 0.9534% (0.37 10.00 0.02 0.02) = 0.019% HG3 GLU- 10 - QB ALA 33 11.14 +/- 4.04 11.737% * 0.0617% (0.24 1.00 0.02 0.02) = 0.018% HB2 GLU- 50 - QB ALA 33 9.15 +/- 2.25 5.196% * 0.0827% (0.32 1.00 0.02 0.02) = 0.011% HG2 PRO 112 - QB ALA 33 18.13 +/- 7.50 1.900% * 0.0953% (0.37 1.00 0.02 0.02) = 0.004% HG3 MET 97 - QB ALA 33 11.79 +/- 1.24 1.333% * 0.0729% (0.28 1.00 0.02 0.02) = 0.002% HB2 PRO 52 - QB ALA 33 13.65 +/- 2.00 0.831% * 0.0953% (0.37 1.00 0.02 0.02) = 0.002% HB3 GLU- 45 - QB ALA 33 12.75 +/- 1.31 1.030% * 0.0729% (0.28 1.00 0.02 0.02) = 0.002% HA1 GLY 58 - QB ALA 33 17.09 +/- 2.38 0.416% * 0.0729% (0.28 1.00 0.02 0.02) = 0.001% HG3 GLN 102 - QB ALA 33 21.22 +/- 2.27 0.195% * 0.0935% (0.36 1.00 0.02 0.02) = 0.000% HG3 MET 126 - QB ALA 33 27.69 +/- 9.13 0.204% * 0.0617% (0.24 1.00 0.02 0.02) = 0.000% HG3 GLU- 107 - QB ALA 33 20.51 +/- 6.11 0.387% * 0.0129% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 4100 (1.73, 1.72, 31.21 ppm): 1 diagonal assignment: * HB2 GLN 16 - HB2 GLN 16 (0.76) kept Peak 4102 (5.08, 3.17, 42.79 ppm): 2 chemical-shift based assignments, quality = 0.388, support = 2.73, residual support = 49.5: * O HA PHE 34 - HB3 PHE 34 2.98 +/- 0.16 99.330% * 99.9937% (0.39 10.0 2.73 49.49) = 100.000% kept HA PHE 34 - HE3 LYS+ 108 23.74 +/- 7.88 0.670% * 0.0063% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 4103 (3.18, 3.17, 42.79 ppm): 1 diagonal assignment: * HB3 PHE 34 - HB3 PHE 34 (0.69) kept Peak 4104 (2.60, 2.60, 42.79 ppm): 1 diagonal assignment: * HB2 PHE 34 - HB2 PHE 34 (0.76) kept Peak 4105 (0.90, 2.60, 42.79 ppm): 10 chemical-shift based assignments, quality = 0.596, support = 1.47, residual support = 1.43: QG1 VAL 80 - HB2 PHE 34 4.52 +/- 1.19 36.661% * 68.2381% (0.61 1.64 1.47) = 86.475% kept QG2 VAL 80 - HB2 PHE 34 5.08 +/- 1.60 28.793% * 9.0856% (0.33 0.41 1.47) = 9.043% kept QG1 VAL 47 - HB2 PHE 34 9.31 +/- 0.71 5.911% * 17.3341% (0.80 0.32 0.61) = 3.542% kept HG3 LYS+ 117 - HB2 PHE 34 22.16 +/- 9.53 6.835% * 1.0505% (0.77 0.02 0.02) = 0.248% kept QG2 VAL 87 - HB2 PHE 34 11.78 +/- 2.48 5.753% * 1.0789% (0.80 0.02 0.02) = 0.215% kept QG2 VAL 40 - HB2 PHE 34 9.09 +/- 0.61 5.716% * 1.0789% (0.80 0.02 0.02) = 0.213% kept QD1 LEU 67 - HB2 PHE 34 9.87 +/- 1.13 5.569% * 1.0789% (0.80 0.02 0.02) = 0.208% kept HG3 LYS+ 110 - HB2 PHE 34 23.36 +/- 7.03 2.639% * 0.3360% (0.25 0.02 0.02) = 0.031% QG2 VAL 125 - HB2 PHE 34 23.96 +/- 8.64 1.130% * 0.4475% (0.33 0.02 0.02) = 0.017% HG12 ILE 68 - HB2 PHE 34 16.94 +/- 1.12 0.992% * 0.2714% (0.20 0.02 0.02) = 0.009% Distance limit 4.22 A violated in 2 structures by 0.39 A, kept. Peak 4106 (-0.11, 2.60, 42.79 ppm): 1 chemical-shift based assignment, quality = 0.696, support = 2.25, residual support = 26.9: * T QD1 LEU 43 - HB2 PHE 34 3.90 +/- 0.31 100.000% *100.0000% (0.70 10.00 2.25 26.95) = 100.000% kept Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 4107 (0.91, 3.17, 42.79 ppm): 26 chemical-shift based assignments, quality = 0.613, support = 1.19, residual support = 1.37: QG2 VAL 80 - HB3 PHE 34 4.74 +/- 1.58 17.512% * 63.9467% (0.72 1.40 1.47) = 75.916% kept QG1 VAL 80 - HB3 PHE 34 4.32 +/- 1.30 21.092% * 8.7543% (0.22 0.62 1.47) = 12.518% kept QD1 LEU 17 - HB3 PHE 34 5.75 +/- 1.36 13.329% * 9.9962% (0.33 0.48 0.58) = 9.032% kept QG1 VAL 47 - HB3 PHE 34 9.40 +/- 0.68 2.476% * 11.4335% (0.55 0.33 0.61) = 1.919% kept QG2 VAL 87 - HB3 PHE 34 11.05 +/- 2.41 3.261% * 0.6165% (0.48 0.02 0.02) = 0.136% kept QD1 LEU 67 - HB3 PHE 34 9.79 +/- 1.08 2.447% * 0.7769% (0.61 0.02 0.02) = 0.129% kept QG2 VAL 40 - HB3 PHE 34 9.04 +/- 0.77 2.298% * 0.6165% (0.48 0.02 0.02) = 0.096% HG3 LYS+ 117 - HB3 PHE 34 22.08 +/- 9.42 1.607% * 0.8491% (0.67 0.02 0.02) = 0.093% HG3 LYS+ 110 - HB3 PHE 34 23.06 +/- 7.36 0.686% * 0.8140% (0.64 0.02 0.02) = 0.038% HG12 ILE 68 - HB3 PHE 34 16.70 +/- 1.08 0.400% * 0.7381% (0.58 0.02 0.02) = 0.020% QD1 LEU 17 - HE3 LYS+ 108 16.02 +/- 5.71 7.471% * 0.0263% (0.02 0.02 0.02) = 0.013% HG3 LYS+ 110 - HE3 LYS+ 108 10.44 +/- 2.23 3.588% * 0.0511% (0.04 0.02 0.39) = 0.012% QG1 VAL 105 - HE3 LYS+ 108 7.98 +/- 2.35 7.360% * 0.0240% (0.02 0.02 0.02) = 0.012% QG2 VAL 62 - HB3 PHE 34 12.43 +/- 1.58 1.195% * 0.1376% (0.11 0.02 0.02) = 0.011% QG2 VAL 105 - HE3 LYS+ 108 8.02 +/- 2.31 5.357% * 0.0286% (0.02 0.02 0.02) = 0.010% QG2 VAL 105 - HB3 PHE 34 20.94 +/- 3.07 0.301% * 0.4557% (0.36 0.02 0.02) = 0.009% QG1 VAL 105 - HB3 PHE 34 20.77 +/- 2.97 0.338% * 0.3815% (0.30 0.02 0.02) = 0.009% HG3 LYS+ 117 - HE3 LYS+ 108 18.86 +/- 5.58 1.953% * 0.0533% (0.04 0.02 0.02) = 0.007% QG2 VAL 87 - HE3 LYS+ 108 19.93 +/- 6.81 1.937% * 0.0387% (0.03 0.02 0.02) = 0.005% HG12 ILE 68 - HE3 LYS+ 108 18.91 +/- 5.32 1.518% * 0.0464% (0.04 0.02 0.02) = 0.005% QG1 VAL 47 - HE3 LYS+ 108 14.32 +/- 4.49 1.344% * 0.0439% (0.03 0.02 0.02) = 0.004% QD1 LEU 67 - HE3 LYS+ 108 16.39 +/- 4.07 0.667% * 0.0488% (0.04 0.02 0.02) = 0.002% QG2 VAL 80 - HE3 LYS+ 108 21.67 +/- 5.60 0.354% * 0.0573% (0.04 0.02 0.02) = 0.001% QG2 VAL 40 - HE3 LYS+ 108 20.13 +/- 4.37 0.284% * 0.0387% (0.03 0.02 0.02) = 0.001% QG2 VAL 62 - HE3 LYS+ 108 18.03 +/- 4.86 0.870% * 0.0086% (0.01 0.02 0.02) = 0.001% QG1 VAL 80 - HE3 LYS+ 108 20.32 +/- 4.96 0.355% * 0.0178% (0.01 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.12 A, kept. Peak 4108 (-0.11, 3.17, 42.79 ppm): 2 chemical-shift based assignments, quality = 0.692, support = 2.25, residual support = 26.9: * T QD1 LEU 43 - HB3 PHE 34 3.89 +/- 0.45 97.758% * 99.9937% (0.69 10.00 2.25 26.95) = 100.000% kept QD1 LEU 43 - HE3 LYS+ 108 17.85 +/- 4.99 2.242% * 0.0063% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 4109 (1.42, 1.42, 21.49 ppm): 2 diagonal assignments: HD3 LYS+ 44 - HD3 LYS+ 44 (0.98) kept * QG2 THR 38 - QG2 THR 38 (0.85) kept Peak 4110 (1.43, 1.56, 18.48 ppm): 14 chemical-shift based assignments, quality = 0.99, support = 5.4, residual support = 15.4: * QG2 THR 38 - QB ALA 42 2.09 +/- 0.30 81.070% * 75.8489% (0.99 5.47 15.59) = 98.464% kept QB ALA 37 - QB ALA 42 4.84 +/- 0.50 9.479% * 5.0742% (0.56 0.65 0.02) = 0.770% kept HD3 LYS+ 44 - QB ALA 42 6.95 +/- 0.83 2.730% * 17.1462% (0.94 1.31 0.02) = 0.750% kept QB ALA 91 - QB ALA 42 13.03 +/- 2.63 0.799% * 0.2750% (0.99 0.02 0.02) = 0.004% HG LEU 67 - QB ALA 42 7.95 +/- 0.97 1.754% * 0.1041% (0.37 0.02 0.12) = 0.003% QB ALA 93 - QB ALA 42 11.54 +/- 2.85 1.517% * 0.0946% (0.34 0.02 0.02) = 0.002% HG3 LYS+ 55 - QB ALA 42 15.15 +/- 2.70 0.396% * 0.2678% (0.96 0.02 0.02) = 0.002% HG3 LYS+ 113 - QB ALA 42 19.37 +/- 6.05 0.265% * 0.2561% (0.92 0.02 0.02) = 0.001% HG LEU 90 - QB ALA 42 15.59 +/- 3.36 0.333% * 0.2015% (0.72 0.02 0.02) = 0.001% HG3 ARG+ 22 - QB ALA 42 15.41 +/- 0.84 0.246% * 0.2678% (0.96 0.02 0.02) = 0.001% HD3 LYS+ 113 - QB ALA 42 19.55 +/- 5.77 0.227% * 0.2720% (0.97 0.02 0.02) = 0.001% HG13 ILE 100 - QB ALA 42 13.74 +/- 2.25 0.426% * 0.0946% (0.34 0.02 0.02) = 0.001% HG2 PRO 59 - QB ALA 42 13.63 +/- 1.59 0.403% * 0.0486% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 60 - QB ALA 42 13.57 +/- 0.90 0.358% * 0.0486% (0.17 0.02 0.02) = 0.000% Distance limit 2.67 A violated in 0 structures by 0.00 A, kept. Peak 4111 (1.56, 1.42, 21.49 ppm): 20 chemical-shift based assignments, quality = 0.812, support = 5.37, residual support = 15.2: * T QB ALA 42 - QG2 THR 38 2.09 +/- 0.30 78.450% * 57.2955% (0.81 10.00 5.47 15.59) = 97.638% kept T QB ALA 42 - HD3 LYS+ 44 6.95 +/- 0.83 2.635% * 40.5489% (0.88 10.00 1.31 0.02) = 2.321% kept T HD3 LYS+ 60 - HD3 LYS+ 44 11.27 +/- 2.09 1.077% * 0.6860% (0.97 10.00 0.02 0.02) = 0.016% HB ILE 19 - QG2 THR 38 5.56 +/- 0.62 7.239% * 0.0604% (0.85 1.00 0.02 0.02) = 0.010% T HD3 LYS+ 60 - QG2 THR 38 14.44 +/- 1.27 0.287% * 0.6332% (0.90 10.00 0.02 0.02) = 0.004% HG LEU 17 - QG2 THR 38 7.65 +/- 1.18 1.963% * 0.0617% (0.87 1.00 0.02 0.02) = 0.003% HD3 LYS+ 81 - QG2 THR 38 9.82 +/- 1.05 1.166% * 0.0639% (0.90 1.00 0.02 0.02) = 0.002% HB3 LEU 90 - QG2 THR 38 12.69 +/- 3.53 0.997% * 0.0534% (0.75 1.00 0.02 0.02) = 0.001% HG13 ILE 29 - QG2 THR 38 9.76 +/- 1.17 1.101% * 0.0464% (0.66 1.00 0.02 0.02) = 0.001% HG12 ILE 29 - QG2 THR 38 10.33 +/- 0.82 0.804% * 0.0573% (0.81 1.00 0.02 0.02) = 0.001% HB3 LYS+ 32 - QG2 THR 38 7.95 +/- 0.77 1.850% * 0.0197% (0.28 1.00 0.02 0.02) = 0.001% HB ILE 19 - HD3 LYS+ 44 12.13 +/- 1.10 0.464% * 0.0655% (0.93 1.00 0.02 0.02) = 0.001% HG LEU 17 - HD3 LYS+ 44 14.64 +/- 1.97 0.273% * 0.0668% (0.94 1.00 0.02 0.02) = 0.000% HG12 ILE 29 - HD3 LYS+ 44 14.50 +/- 1.32 0.286% * 0.0621% (0.88 1.00 0.02 0.02) = 0.000% HG13 ILE 29 - HD3 LYS+ 44 13.79 +/- 1.14 0.351% * 0.0503% (0.71 1.00 0.02 0.02) = 0.000% QG2 THR 24 - QG2 THR 38 14.38 +/- 0.81 0.303% * 0.0387% (0.55 1.00 0.02 0.02) = 0.000% HD3 LYS+ 81 - HD3 LYS+ 44 17.56 +/- 1.83 0.162% * 0.0692% (0.98 1.00 0.02 0.02) = 0.000% QG2 THR 24 - HD3 LYS+ 44 15.56 +/- 1.63 0.249% * 0.0420% (0.59 1.00 0.02 0.02) = 0.000% HB3 LYS+ 32 - HD3 LYS+ 44 16.88 +/- 1.81 0.258% * 0.0214% (0.30 1.00 0.02 0.02) = 0.000% HB3 LEU 90 - HD3 LYS+ 44 23.27 +/- 3.35 0.085% * 0.0578% (0.82 1.00 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 4112 (-0.10, 1.56, 18.48 ppm): 1 chemical-shift based assignment, quality = 0.94, support = 4.07, residual support = 22.7: * QD1 LEU 43 - QB ALA 42 3.43 +/- 0.53 100.000% *100.0000% (0.94 4.07 22.66) = 100.000% kept Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 4113 (1.41, 2.60, 42.79 ppm): 13 chemical-shift based assignments, quality = 0.584, support = 2.18, residual support = 11.8: * QG2 THR 38 - HB2 PHE 34 2.73 +/- 0.74 71.508% * 62.8839% (0.58 2.22 12.10) = 97.827% kept QB ALA 37 - HB2 PHE 34 6.52 +/- 0.69 6.700% * 8.6587% (0.77 0.23 0.02) = 1.262% kept HD3 LYS+ 20 - HB2 PHE 34 13.03 +/- 1.15 1.637% * 12.2807% (0.36 0.70 0.42) = 0.437% kept HD3 LYS+ 44 - HB2 PHE 34 13.02 +/- 0.87 0.958% * 11.6943% (0.72 0.33 0.23) = 0.244% kept QB ALA 93 - HB2 PHE 34 9.62 +/- 3.40 8.447% * 0.6252% (0.64 0.02 0.02) = 0.115% kept QB ALA 91 - HB2 PHE 34 10.89 +/- 3.29 4.108% * 0.6252% (0.64 0.02 0.02) = 0.056% HG LEU 67 - HB2 PHE 34 11.21 +/- 1.09 1.695% * 0.6521% (0.67 0.02 0.02) = 0.024% HG LEU 90 - HB2 PHE 34 13.09 +/- 3.89 2.808% * 0.2171% (0.22 0.02 0.02) = 0.013% HG13 ILE 100 - HB2 PHE 34 17.91 +/- 2.33 0.432% * 0.6252% (0.64 0.02 0.02) = 0.006% HG3 LYS+ 55 - HB2 PHE 34 17.58 +/- 2.99 0.596% * 0.4420% (0.45 0.02 0.02) = 0.006% HG3 ARG+ 22 - HB2 PHE 34 16.98 +/- 1.41 0.543% * 0.4420% (0.45 0.02 0.02) = 0.005% HG3 LYS+ 113 - HB2 PHE 34 22.86 +/- 7.81 0.325% * 0.3800% (0.39 0.02 0.02) = 0.003% HD3 LYS+ 113 - HB2 PHE 34 23.32 +/- 7.55 0.244% * 0.4735% (0.49 0.02 0.02) = 0.003% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 4114 (3.46, 2.27, 32.00 ppm): 12 chemical-shift based assignments, quality = 0.795, support = 3.54, residual support = 34.3: * O T HA VAL 80 - HB VAL 80 2.39 +/- 0.08 86.415% * 99.2280% (0.80 10.0 10.00 3.54 34.30) = 99.991% kept HA VAL 40 - HB VAL 80 6.63 +/- 1.04 5.490% * 0.0951% (0.76 1.0 1.00 0.02 0.02) = 0.006% HD3 PRO 31 - HB3 PRO 112 18.20 +/- 6.67 1.407% * 0.0329% (0.26 1.0 1.00 0.02 0.02) = 0.001% T HA VAL 80 - HB3 PRO 112 22.69 +/- 5.80 0.163% * 0.2752% (0.22 1.0 10.00 0.02 0.02) = 0.001% HD3 PRO 31 - HB VAL 80 15.70 +/- 1.88 0.373% * 0.1185% (0.95 1.0 1.00 0.02 0.02) = 0.001% HA1 GLY 71 - HB VAL 80 16.01 +/- 1.75 0.323% * 0.1164% (0.93 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 30 - HB3 PRO 112 16.96 +/- 6.30 3.195% * 0.0051% (0.04 1.0 1.00 0.02 0.02) = 0.000% HA VAL 62 - HB3 PRO 112 16.53 +/- 6.07 1.159% * 0.0112% (0.09 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 30 - HB VAL 80 14.10 +/- 2.20 0.699% * 0.0183% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA VAL 62 - HB VAL 80 16.18 +/- 1.82 0.308% * 0.0405% (0.32 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 71 - HB3 PRO 112 20.86 +/- 5.66 0.288% * 0.0323% (0.26 1.0 1.00 0.02 0.02) = 0.000% HA VAL 40 - HB3 PRO 112 21.06 +/- 5.27 0.181% * 0.0264% (0.21 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 4115 (3.44, 0.94, 22.36 ppm): 18 chemical-shift based assignments, quality = 0.895, support = 3.46, residual support = 50.0: O T HA VAL 62 - QG2 VAL 62 2.70 +/- 0.28 48.825% * 84.4150% (0.92 10.0 10.00 3.44 50.56) = 96.456% kept T HA ILE 48 - QG1 VAL 47 3.81 +/- 0.40 18.271% * 5.6939% (0.06 1.0 10.00 5.33 42.44) = 2.435% kept HA ILE 48 - QG2 VAL 62 5.50 +/- 1.28 11.985% * 3.1109% (0.71 1.0 1.00 0.96 20.81) = 0.873% kept T HA VAL 40 - QG2 VAL 73 8.90 +/- 0.68 1.555% * 2.9029% (0.70 1.0 10.00 0.09 0.02) = 0.106% kept HA1 GLY 71 - QG2 VAL 73 7.05 +/- 0.51 2.985% * 0.9444% (0.27 1.0 1.00 0.76 0.02) = 0.066% T HA VAL 40 - QG2 VAL 62 9.04 +/- 2.27 1.847% * 0.6820% (0.74 1.0 10.00 0.02 0.02) = 0.029% T HA VAL 62 - QG2 VAL 73 11.83 +/- 2.13 0.697% * 0.7980% (0.87 1.0 10.00 0.02 0.02) = 0.013% T HA VAL 80 - QG2 VAL 73 11.33 +/- 1.21 0.815% * 0.6153% (0.67 1.0 10.00 0.02 0.02) = 0.012% T HA VAL 80 - QG2 VAL 62 13.01 +/- 2.17 0.515% * 0.6509% (0.71 1.0 10.00 0.02 0.02) = 0.008% HA VAL 62 - QG1 VAL 47 5.90 +/- 1.51 6.651% * 0.0074% (0.08 1.0 1.00 0.02 0.02) = 0.001% HA ILE 48 - QG2 VAL 73 14.54 +/- 1.20 0.341% * 0.0615% (0.67 1.0 1.00 0.02 0.02) = 0.000% HA VAL 40 - QG1 VAL 47 8.13 +/- 0.64 1.920% * 0.0060% (0.06 1.0 1.00 0.02 0.02) = 0.000% HD3 PRO 31 - QG2 VAL 62 15.66 +/- 2.25 0.294% * 0.0382% (0.42 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 71 - QG2 VAL 62 16.18 +/- 2.08 0.264% * 0.0263% (0.29 1.0 1.00 0.02 0.02) = 0.000% HA VAL 80 - QG1 VAL 47 10.27 +/- 0.89 0.999% * 0.0057% (0.06 1.0 1.00 0.02 0.02) = 0.000% HD3 PRO 31 - QG2 VAL 73 20.51 +/- 2.20 0.149% * 0.0361% (0.39 1.0 1.00 0.02 0.02) = 0.000% HD3 PRO 31 - QG1 VAL 47 10.15 +/- 1.52 1.378% * 0.0033% (0.04 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 71 - QG1 VAL 47 12.85 +/- 1.03 0.509% * 0.0023% (0.03 1.0 1.00 0.02 0.02) = 0.000% Reference assignment not found: HA VAL 80 - QG2 VAL 80 Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 4116 (1.42, 3.17, 42.79 ppm): 26 chemical-shift based assignments, quality = 0.638, support = 2.17, residual support = 11.8: QG2 THR 38 - HB3 PHE 34 3.11 +/- 0.58 41.923% * 63.4031% (0.64 2.22 12.10) = 97.123% kept QB ALA 37 - HB3 PHE 34 7.02 +/- 0.69 4.602% * 10.8423% (0.74 0.33 0.02) = 1.823% kept HD3 LYS+ 20 - HB3 PHE 34 12.35 +/- 0.78 0.910% * 9.7941% (0.30 0.73 0.42) = 0.326% kept HD3 LYS+ 44 - HB3 PHE 34 13.39 +/- 0.80 0.658% * 11.3006% (0.75 0.34 0.23) = 0.272% kept QB ALA 93 - HB3 PHE 34 8.96 +/- 3.23 12.438% * 0.5175% (0.58 0.02 0.02) = 0.235% kept QB ALA 91 - HB3 PHE 34 10.29 +/- 3.04 4.344% * 0.6182% (0.69 0.02 0.02) = 0.098% HG LEU 90 - HB3 PHE 34 12.39 +/- 4.19 4.801% * 0.2431% (0.27 0.02 0.02) = 0.043% HG LEU 67 - HB3 PHE 34 11.12 +/- 1.14 1.157% * 0.5447% (0.61 0.02 0.02) = 0.023% HD3 LYS+ 113 - HE3 LYS+ 108 15.18 +/- 4.63 9.669% * 0.0308% (0.03 0.02 0.46) = 0.011% HG3 ARG+ 22 - HB3 PHE 34 16.48 +/- 1.57 0.418% * 0.4610% (0.52 0.02 0.02) = 0.007% HG3 LYS+ 55 - HB3 PHE 34 17.81 +/- 2.77 0.374% * 0.4610% (0.52 0.02 0.02) = 0.006% HG13 ILE 100 - HB3 PHE 34 17.85 +/- 2.08 0.300% * 0.5175% (0.58 0.02 0.02) = 0.006% QB ALA 93 - HE3 LYS+ 108 20.15 +/- 7.25 4.430% * 0.0325% (0.04 0.02 0.02) = 0.005% HD3 LYS+ 113 - HB3 PHE 34 23.07 +/- 7.77 0.238% * 0.4896% (0.55 0.02 0.02) = 0.004% HG3 LYS+ 113 - HB3 PHE 34 22.58 +/- 7.95 0.265% * 0.4035% (0.45 0.02 0.02) = 0.004% HG3 ARG+ 22 - HE3 LYS+ 108 13.80 +/- 5.84 3.538% * 0.0290% (0.03 0.02 0.02) = 0.004% HG13 ILE 100 - HE3 LYS+ 108 17.12 +/- 4.98 2.297% * 0.0325% (0.04 0.02 0.02) = 0.003% HG3 LYS+ 113 - HE3 LYS+ 108 14.83 +/- 4.46 2.162% * 0.0253% (0.03 0.02 0.46) = 0.002% QB ALA 91 - HE3 LYS+ 108 21.33 +/- 7.69 1.326% * 0.0388% (0.04 0.02 0.02) = 0.002% HG LEU 67 - HE3 LYS+ 108 20.16 +/- 5.03 0.706% * 0.0342% (0.04 0.02 0.02) = 0.001% HD3 LYS+ 20 - HE3 LYS+ 108 16.76 +/- 6.07 1.300% * 0.0168% (0.02 0.02 0.02) = 0.001% HG LEU 90 - HE3 LYS+ 108 25.24 +/- 9.32 1.006% * 0.0153% (0.02 0.02 0.02) = 0.001% HG3 LYS+ 55 - HE3 LYS+ 108 17.58 +/- 5.01 0.471% * 0.0290% (0.03 0.02 0.02) = 0.000% QG2 THR 38 - HE3 LYS+ 108 19.72 +/- 5.27 0.331% * 0.0358% (0.04 0.02 0.02) = 0.000% HD3 LYS+ 44 - HE3 LYS+ 108 22.78 +/- 4.93 0.181% * 0.0423% (0.05 0.02 0.02) = 0.000% QB ALA 37 - HE3 LYS+ 108 24.63 +/- 5.72 0.153% * 0.0413% (0.05 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 4117 (3.17, -0.11, 21.88 ppm): 3 chemical-shift based assignments, quality = 0.898, support = 2.25, residual support = 26.9: * T HB3 PHE 34 - QD1 LEU 43 3.89 +/- 0.45 78.884% * 99.8761% (0.90 10.00 2.25 26.95) = 99.977% kept HD3 ARG+ 84 - QD1 LEU 43 7.88 +/- 1.31 16.015% * 0.1072% (0.96 1.00 0.02 0.02) = 0.022% HB3 HIS+ 98 - QD1 LEU 43 10.01 +/- 0.79 5.101% * 0.0167% (0.15 1.00 0.02 0.02) = 0.001% Distance limit 4.75 A violated in 0 structures by 0.01 A, kept. Peak 4118 (1.39, 5.98, 53.56 ppm): 11 chemical-shift based assignments, quality = 0.827, support = 1.62, residual support = 10.2: HD3 LYS+ 20 - HA ASP- 28 4.63 +/- 2.48 36.048% * 76.4009% (0.88 1.69 10.34) = 90.951% kept HB3 LYS+ 20 - HA ASP- 28 6.45 +/- 1.43 13.455% * 17.3321% (0.30 1.11 10.34) = 7.701% kept QB ALA 11 - HA ASP- 28 9.37 +/- 3.45 13.458% * 1.5989% (0.33 0.09 0.02) = 0.711% kept HG13 ILE 100 - HA ASP- 28 12.38 +/- 2.68 11.549% * 0.5718% (0.55 0.02 0.02) = 0.218% kept QB ALA 93 - HA ASP- 28 11.62 +/- 3.28 10.054% * 0.5718% (0.55 0.02 0.02) = 0.190% kept HG13 ILE 68 - HA ASP- 28 12.38 +/- 1.67 2.735% * 0.9747% (0.95 0.02 0.02) = 0.088% HG LEU 67 - HA ASP- 28 12.09 +/- 1.55 3.278% * 0.5314% (0.52 0.02 0.02) = 0.058% HB3 LEU 17 - HA ASP- 28 8.54 +/- 1.75 7.503% * 0.1769% (0.17 0.02 0.02) = 0.044% QG2 THR 39 - HA ASP- 28 16.65 +/- 0.78 0.847% * 0.8436% (0.82 0.02 0.02) = 0.024% HG2 LYS+ 78 - HA ASP- 28 21.07 +/- 1.82 0.406% * 0.6534% (0.63 0.02 0.02) = 0.009% QB ALA 37 - HA ASP- 28 17.88 +/- 0.97 0.667% * 0.3445% (0.33 0.02 0.02) = 0.008% Distance limit 4.86 A violated in 1 structures by 0.17 A, kept. Peak 4119 (8.26, 0.90, 26.07 ppm): 8 chemical-shift based assignments, quality = 0.267, support = 5.81, residual support = 135.0: * HN LEU 67 - QD1 LEU 67 3.05 +/- 1.11 78.904% * 95.8401% (0.27 5.81 135.20) = 99.874% kept HN THR 106 - QD1 LEU 67 15.43 +/- 2.75 2.565% * 0.9904% (0.80 0.02 0.02) = 0.034% HN LYS+ 81 - QD1 LEU 67 9.94 +/- 1.40 6.124% * 0.3297% (0.27 0.02 0.02) = 0.027% HN GLY 58 - QD1 LEU 67 11.43 +/- 2.22 5.874% * 0.2347% (0.19 0.02 0.02) = 0.018% HN ASP- 115 - QD1 LEU 67 17.90 +/- 4.67 1.025% * 1.0634% (0.86 0.02 0.02) = 0.014% HN ASP- 28 - QD1 LEU 67 12.25 +/- 1.74 3.133% * 0.3297% (0.27 0.02 0.02) = 0.014% HN ASN 89 - QD1 LEU 67 16.48 +/- 1.95 1.302% * 0.7671% (0.62 0.02 0.02) = 0.013% HN GLU- 12 - QD1 LEU 67 16.72 +/- 2.37 1.073% * 0.4450% (0.36 0.02 0.02) = 0.006% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 4120 (9.50, 2.79, 42.86 ppm): 2 chemical-shift based assignments, quality = 0.788, support = 2.32, residual support = 10.7: HE1 TRP 51 - HA2 GLY 58 3.99 +/- 1.05 98.796% * 99.2168% (0.79 2.32 10.65) = 99.990% kept HN ALA 70 - HA2 GLY 58 19.51 +/- 2.56 1.204% * 0.7832% (0.72 0.02 0.02) = 0.010% Reference assignment not found: HE1 TRP 51 - HA1 GLY 58 Distance limit 4.92 A violated in 0 structures by 0.13 A, kept. Peak 4121 (9.50, 2.22, 42.86 ppm): 2 chemical-shift based assignments, quality = 0.942, support = 2.37, residual support = 10.7: * HE1 TRP 51 - HA1 GLY 58 3.57 +/- 1.04 99.187% * 99.2335% (0.94 2.37 10.65) = 99.994% kept HN ALA 70 - HA1 GLY 58 19.90 +/- 2.25 0.813% * 0.7665% (0.86 0.02 0.02) = 0.006% Distance limit 4.86 A violated in 0 structures by 0.06 A, kept. Peak 4122 (7.15, 1.78, 32.81 ppm): 2 chemical-shift based assignments, quality = 0.35, support = 0.02, residual support = 0.02: T HD1 TRP 51 - HB3 LYS+ 63 11.55 +/- 2.74 59.525% * 94.8472% (0.36 10.00 0.02 0.02) = 96.437% kept HD1 TRP 51 - HB2 LYS+ 117 17.27 +/- 7.84 40.475% * 5.1528% (0.19 1.00 0.02 0.02) = 3.563% kept Reference assignment not found: HD1 TRP 51 - HB2 PRO 59 Distance limit 4.91 A violated in 17 structures by 4.98 A, eliminated. Peak unassigned. Peak 4123 (7.16, 1.94, 32.81 ppm): 5 chemical-shift based assignments, quality = 0.833, support = 0.955, residual support = 4.84: HD1 TRP 51 - HB3 LYS+ 55 4.58 +/- 2.65 67.790% * 96.6749% (0.83 0.96 4.86) = 99.660% kept HD1 TRP 51 - HB2 PRO 116 17.02 +/- 7.33 20.265% * 0.4888% (0.20 0.02 0.02) = 0.151% kept HD1 TRP 51 - HB2 PRO 35 19.34 +/- 1.70 5.047% * 1.5926% (0.66 0.02 0.02) = 0.122% kept HD1 TRP 51 - HB VAL 13 16.94 +/- 5.30 3.750% * 0.8492% (0.35 0.02 0.02) = 0.048% HD1 TRP 51 - HB2 GLU- 75 21.31 +/- 2.36 3.148% * 0.3945% (0.16 0.02 0.02) = 0.019% Reference assignment not found: HD1 TRP 51 - HB3 PRO 59 Distance limit 5.30 A violated in 2 structures by 0.56 A, kept. Peak 4124 (8.74, 1.78, 32.81 ppm): 8 chemical-shift based assignments, quality = 0.188, support = 3.9, residual support = 32.3: HN VAL 62 - HB3 LYS+ 63 5.24 +/- 0.25 51.496% * 96.4332% (0.19 3.92 32.53) = 99.429% kept HN GLU- 56 - HB3 LYS+ 63 13.73 +/- 4.18 13.380% * 0.9024% (0.34 0.02 0.02) = 0.242% kept HN GLU- 56 - HB2 LYS+ 117 17.64 +/- 9.02 19.470% * 0.4903% (0.19 0.02 0.02) = 0.191% kept HN ILE 101 - HB3 LYS+ 63 13.64 +/- 3.11 4.084% * 0.9166% (0.35 0.02 0.02) = 0.075% HN ILE 101 - HB2 LYS+ 117 19.50 +/- 5.46 2.400% * 0.4980% (0.19 0.02 0.02) = 0.024% HN PHE 34 - HB2 LYS+ 117 22.30 +/- 9.69 5.931% * 0.1733% (0.07 0.02 0.02) = 0.021% HN VAL 62 - HB2 LYS+ 117 20.08 +/- 7.48 2.242% * 0.2673% (0.10 0.02 0.02) = 0.012% HN PHE 34 - HB3 LYS+ 63 20.93 +/- 2.19 0.998% * 0.3190% (0.12 0.02 0.02) = 0.006% Distance limit 4.79 A violated in 0 structures by 0.34 A, kept. Peak 4125 (8.74, 1.94, 32.81 ppm): 20 chemical-shift based assignments, quality = 0.834, support = 4.15, residual support = 21.3: HN GLU- 56 - HB3 LYS+ 55 3.49 +/- 1.01 63.653% * 80.2740% (0.85 4.21 21.90) = 97.055% kept HN PHE 34 - HB2 PRO 35 7.11 +/- 0.22 10.753% * 12.6044% (0.24 2.37 2.29) = 2.574% kept HN VAL 62 - HB3 LYS+ 55 12.01 +/- 3.12 3.392% * 4.8745% (0.46 0.47 0.02) = 0.314% kept HN ILE 101 - HB3 LYS+ 55 12.27 +/- 2.43 2.818% * 0.3872% (0.87 0.02 0.02) = 0.021% HN GLU- 56 - HB VAL 13 17.99 +/- 5.18 2.941% * 0.1605% (0.36 0.02 0.02) = 0.009% HN GLU- 56 - HB2 PRO 116 17.41 +/- 8.05 3.004% * 0.0924% (0.21 0.02 0.02) = 0.005% HN ILE 101 - HB2 PRO 116 18.90 +/- 5.24 1.754% * 0.0938% (0.21 0.02 0.02) = 0.003% HN VAL 62 - HB2 PRO 35 18.79 +/- 2.31 0.860% * 0.1641% (0.37 0.02 0.02) = 0.003% HN PHE 34 - HB3 LYS+ 55 17.12 +/- 2.76 0.888% * 0.1347% (0.30 0.02 0.02) = 0.002% HN GLU- 56 - HB2 PRO 35 22.28 +/- 3.73 0.385% * 0.3010% (0.67 0.02 0.02) = 0.002% HN PHE 34 - HB VAL 13 14.94 +/- 2.93 1.604% * 0.0567% (0.13 0.02 0.02) = 0.002% HN ILE 101 - HB2 PRO 35 23.89 +/- 1.26 0.296% * 0.3057% (0.68 0.02 0.02) = 0.002% HN PHE 34 - HB2 PRO 116 22.62 +/- 9.84 2.695% * 0.0327% (0.07 0.02 0.02) = 0.002% HN ILE 101 - HB VAL 13 22.55 +/- 3.83 0.463% * 0.1630% (0.36 0.02 0.02) = 0.001% HN ILE 101 - HB2 GLU- 75 17.08 +/- 1.76 0.925% * 0.0757% (0.17 0.02 0.02) = 0.001% HN VAL 62 - HB2 PRO 116 19.48 +/- 7.78 1.318% * 0.0504% (0.11 0.02 0.02) = 0.001% HN VAL 62 - HB VAL 13 23.88 +/- 4.07 0.436% * 0.0875% (0.20 0.02 0.02) = 0.001% HN VAL 62 - HB2 GLU- 75 17.51 +/- 2.07 0.735% * 0.0406% (0.09 0.02 0.02) = 0.001% HN GLU- 56 - HB2 GLU- 75 24.17 +/- 3.91 0.329% * 0.0746% (0.17 0.02 0.02) = 0.000% HN PHE 34 - HB2 GLU- 75 17.47 +/- 1.64 0.752% * 0.0264% (0.06 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 4126 (1.79, 1.78, 32.81 ppm): 1 diagonal assignment: HB3 LYS+ 63 - HB3 LYS+ 63 (0.33) kept Reference assignment not found: HB2 PRO 59 - HB2 PRO 59 Peak 4127 (1.94, 1.94, 32.81 ppm): 5 diagonal assignments: HB3 LYS+ 55 - HB3 LYS+ 55 (0.79) kept HB2 PRO 35 - HB2 PRO 35 (0.45) kept HB2 PRO 116 - HB2 PRO 116 (0.20) kept HB VAL 13 - HB VAL 13 (0.20) kept HB2 GLU- 75 - HB2 GLU- 75 (0.17) kept Reference assignment not found: HB3 PRO 59 - HB3 PRO 59 Peak 4128 (8.32, 1.16, 27.45 ppm): 7 chemical-shift based assignments, quality = 0.699, support = 1.46, residual support = 2.2: HN GLY 114 - HG3 PRO 59 14.67 +/- 7.95 21.171% * 75.8166% (0.75 1.73 2.76) = 74.357% kept HN GLU- 50 - HG3 PRO 59 10.38 +/- 2.60 23.892% * 22.1433% (0.55 0.70 0.60) = 24.508% kept HN VAL 99 - HG3 PRO 59 11.71 +/- 2.16 19.411% * 0.6367% (0.55 0.02 0.02) = 0.573% kept HN ASN 76 - HG3 PRO 59 18.19 +/- 2.83 8.870% * 0.8595% (0.74 0.02 0.02) = 0.353% kept HN ALA 103 - HG3 PRO 59 13.12 +/- 4.68 16.825% * 0.1536% (0.13 0.02 0.02) = 0.120% kept HN GLU- 109 - HG3 PRO 59 16.22 +/- 4.83 8.212% * 0.1952% (0.17 0.02 0.02) = 0.074% HN ALA 91 - HG3 PRO 59 26.39 +/- 2.48 1.618% * 0.1952% (0.17 0.02 0.02) = 0.015% Distance limit 4.84 A violated in 14 structures by 2.89 A, kept. Peak 4129 (1.85, 1.85, 34.50 ppm): 2 diagonal assignments: * HB3 LYS+ 60 - HB3 LYS+ 60 (0.86) kept HB2 LYS+ 66 - HB2 LYS+ 66 (0.73) kept Peak 4130 (1.45, 1.45, 25.03 ppm): 2 diagonal assignments: * HG3 LYS+ 60 - HG3 LYS+ 60 (0.95) kept HG3 LYS+ 113 - HG3 LYS+ 113 (0.31) kept Peak 4131 (1.56, 4.36, 56.28 ppm): 20 chemical-shift based assignments, quality = 0.609, support = 3.54, residual support = 57.4: T HD3 LYS+ 60 - HA LYS+ 60 4.02 +/- 0.67 27.182% * 94.1847% (0.62 10.00 3.64 58.44) = 96.503% kept HG12 ILE 29 - HA TRP 51 4.37 +/- 0.64 21.867% * 2.2581% (0.40 1.00 0.74 28.20) = 1.861% kept HG13 ILE 29 - HA TRP 51 4.36 +/- 0.70 22.623% * 1.8283% (0.32 1.00 0.74 28.20) = 1.559% kept T HD3 LYS+ 60 - HA TRP 51 12.46 +/- 1.81 1.092% * 0.6705% (0.44 10.00 0.02 0.02) = 0.028% HG LEU 17 - HA TRP 51 7.39 +/- 1.92 6.160% * 0.0653% (0.43 1.00 0.02 0.30) = 0.015% HB3 LYS+ 32 - HA TRP 51 9.53 +/- 2.49 8.989% * 0.0209% (0.14 1.00 0.02 0.02) = 0.007% HB ILE 19 - HA TRP 51 9.12 +/- 0.95 2.469% * 0.0640% (0.42 1.00 0.02 0.02) = 0.006% QG2 THR 24 - HA TRP 51 8.94 +/- 1.63 3.580% * 0.0410% (0.27 1.00 0.02 0.02) = 0.006% QG2 THR 24 - HA LYS+ 60 12.13 +/- 2.23 1.291% * 0.0576% (0.38 1.00 0.02 0.02) = 0.003% QB ALA 42 - HA TRP 51 11.48 +/- 0.52 1.129% * 0.0607% (0.40 1.00 0.02 0.02) = 0.003% HG12 ILE 29 - HA LYS+ 60 14.45 +/- 1.49 0.626% * 0.0852% (0.56 1.00 0.02 0.02) = 0.002% QB ALA 42 - HA LYS+ 60 14.08 +/- 1.21 0.610% * 0.0852% (0.56 1.00 0.02 0.02) = 0.002% HG13 ILE 29 - HA LYS+ 60 14.34 +/- 1.50 0.637% * 0.0690% (0.45 1.00 0.02 0.02) = 0.002% HG LEU 17 - HA LYS+ 60 17.45 +/- 2.19 0.375% * 0.0917% (0.60 1.00 0.02 0.02) = 0.001% HB ILE 19 - HA LYS+ 60 17.59 +/- 1.10 0.320% * 0.0899% (0.59 1.00 0.02 0.02) = 0.001% HB3 LEU 90 - HA TRP 51 18.03 +/- 3.43 0.399% * 0.0565% (0.37 1.00 0.02 0.02) = 0.001% HD3 LYS+ 81 - HA TRP 51 22.37 +/- 1.00 0.150% * 0.0676% (0.44 1.00 0.02 0.02) = 0.000% HB3 LYS+ 32 - HA LYS+ 60 18.99 +/- 3.52 0.339% * 0.0293% (0.19 1.00 0.02 0.02) = 0.000% HD3 LYS+ 81 - HA LYS+ 60 28.21 +/- 1.20 0.073% * 0.0950% (0.62 1.00 0.02 0.02) = 0.000% HB3 LEU 90 - HA LYS+ 60 27.76 +/- 3.48 0.087% * 0.0794% (0.52 1.00 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.03 A, kept. Peak 4132 (8.84, 1.57, 28.87 ppm): 8 chemical-shift based assignments, quality = 0.608, support = 4.96, residual support = 57.9: * HN LYS+ 60 - HD3 LYS+ 60 3.52 +/- 1.03 59.894% * 91.4289% (0.63 5.05 58.44) = 95.968% kept HN LYS+ 32 - HD3 LYS+ 32 4.99 +/- 0.50 28.966% * 7.9017% (0.10 2.84 44.93) = 4.011% kept HN ASN 57 - HD3 LYS+ 60 10.41 +/- 2.25 3.814% * 0.1946% (0.34 0.02 0.02) = 0.013% HN ASN 57 - HD3 LYS+ 32 14.61 +/- 4.11 3.716% * 0.0434% (0.08 0.02 0.02) = 0.003% HN LYS+ 32 - HD3 LYS+ 60 20.73 +/- 2.83 0.416% * 0.2491% (0.43 0.02 0.02) = 0.002% HN LYS+ 60 - HD3 LYS+ 32 16.67 +/- 2.60 1.130% * 0.0807% (0.14 0.02 0.02) = 0.002% HN ILE 68 - HD3 LYS+ 60 15.35 +/- 1.52 1.018% * 0.0829% (0.14 0.02 0.02) = 0.001% HN ILE 68 - HD3 LYS+ 32 15.57 +/- 2.29 1.047% * 0.0185% (0.03 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 4133 (4.36, 1.57, 28.87 ppm): 16 chemical-shift based assignments, quality = 0.676, support = 3.51, residual support = 54.4: * T HA LYS+ 60 - HD3 LYS+ 60 4.02 +/- 0.67 41.101% * 85.8356% (0.66 10.00 3.64 58.44) = 88.624% kept HB THR 61 - HD3 LYS+ 60 4.99 +/- 1.76 35.205% * 12.8061% (0.81 1.00 2.44 23.11) = 11.325% kept T HA TRP 51 - HD3 LYS+ 60 12.46 +/- 1.81 1.660% * 0.8954% (0.69 10.00 0.02 0.02) = 0.037% HA TRP 51 - HD3 LYS+ 32 8.64 +/- 2.11 12.375% * 0.0200% (0.15 1.00 0.02 0.02) = 0.006% HA2 GLY 26 - HD3 LYS+ 60 18.45 +/- 3.01 1.028% * 0.1072% (0.82 1.00 0.02 0.02) = 0.003% HA SER 27 - HD3 LYS+ 60 19.38 +/- 2.50 0.606% * 0.0693% (0.53 1.00 0.02 0.02) = 0.001% HA2 GLY 26 - HD3 LYS+ 32 14.75 +/- 1.75 0.839% * 0.0239% (0.18 1.00 0.02 0.02) = 0.001% HA ALA 37 - HD3 LYS+ 32 13.71 +/- 1.37 1.054% * 0.0164% (0.13 1.00 0.02 0.02) = 0.000% HB THR 61 - HD3 LYS+ 32 16.63 +/- 1.87 0.696% * 0.0234% (0.18 1.00 0.02 0.02) = 0.000% HA ALA 37 - HD3 LYS+ 60 22.70 +/- 1.67 0.221% * 0.0736% (0.57 1.00 0.02 0.02) = 0.000% HA SER 88 - HD3 LYS+ 32 14.67 +/- 3.52 2.064% * 0.0074% (0.06 1.00 0.02 0.02) = 0.000% HA ALA 91 - HD3 LYS+ 32 14.84 +/- 3.67 1.547% * 0.0098% (0.08 1.00 0.02 0.02) = 0.000% HA SER 27 - HD3 LYS+ 32 15.09 +/- 1.74 0.840% * 0.0155% (0.12 1.00 0.02 0.02) = 0.000% HA LYS+ 60 - HD3 LYS+ 32 17.47 +/- 2.52 0.543% * 0.0192% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 91 - HD3 LYS+ 60 29.88 +/- 2.58 0.105% * 0.0441% (0.34 1.00 0.02 0.02) = 0.000% HA SER 88 - HD3 LYS+ 60 29.03 +/- 2.56 0.116% * 0.0331% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.03 A, kept. Peak 4134 (2.36, 2.36, 31.85 ppm): 1 diagonal assignment: * HB2 GLU- 64 - HB2 GLU- 64 (0.99) kept Peak 4135 (7.42, 2.36, 31.85 ppm): 4 chemical-shift based assignments, quality = 0.388, support = 5.76, residual support = 64.0: O HN GLU- 64 - HB2 GLU- 64 3.47 +/- 0.40 70.537% * 79.5695% (0.34 10.0 6.15 70.12) = 90.431% kept HN THR 61 - HB2 GLU- 64 5.19 +/- 1.30 29.096% * 20.4113% (0.83 1.0 2.10 6.27) = 9.569% kept HN THR 61 - HB3 PRO 86 26.98 +/- 2.40 0.174% * 0.0136% (0.06 1.0 0.02 0.02) = 0.000% HN GLU- 64 - HB3 PRO 86 26.00 +/- 2.89 0.193% * 0.0056% (0.02 1.0 0.02 0.02) = 0.000% Reference assignment not found: HN GLU- 64 - HB3 GLU- 64 Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 4136 (4.25, 2.03, 31.82 ppm): 42 chemical-shift based assignments, quality = 0.595, support = 5.0, residual support = 59.9: * O HA GLU- 64 - HB3 GLU- 64 2.87 +/- 0.19 37.522% * 62.0177% (0.72 10.0 6.04 70.12) = 67.043% kept O HA GLU- 75 - HB3 GLU- 75 2.82 +/- 0.16 39.208% * 27.7376% (0.32 10.0 2.96 41.27) = 31.332% kept HA PRO 59 - HB3 GLU- 64 6.16 +/- 2.06 6.510% * 5.5947% (0.91 1.0 1.42 0.28) = 1.049% kept HA ASN 76 - HB3 GLU- 75 5.54 +/- 0.46 5.793% * 3.3827% (0.42 1.0 1.88 0.02) = 0.565% kept HA GLU- 56 - HB3 GLU- 64 11.02 +/- 2.59 1.506% * 0.0484% (0.56 1.0 0.02 0.02) = 0.002% HA ASN 119 - HB3 GLU- 64 21.93 +/- 6.48 0.396% * 0.0837% (0.97 1.0 0.02 0.02) = 0.001% HA GLU- 54 - HB3 GLU- 64 13.91 +/- 2.79 0.556% * 0.0587% (0.68 1.0 0.02 0.02) = 0.001% HA GLU- 107 - HB3 GLU- 64 17.06 +/- 4.61 0.314% * 0.0837% (0.97 1.0 0.02 0.02) = 0.001% HA SER 49 - HB3 GLU- 64 12.19 +/- 2.03 0.653% * 0.0351% (0.41 1.0 0.02 0.02) = 0.001% HA LYS+ 108 - HB3 GLU- 64 17.65 +/- 4.61 0.360% * 0.0587% (0.68 1.0 0.02 0.02) = 0.001% HA ASN 76 - HB3 GLU- 64 16.22 +/- 2.01 0.247% * 0.0847% (0.98 1.0 0.02 0.02) = 0.001% HA GLU- 75 - HB3 GLU- 64 16.44 +/- 2.64 0.319% * 0.0653% (0.76 1.0 0.02 0.02) = 0.001% HA ALA 42 - HB3 GLU- 64 13.74 +/- 1.88 0.458% * 0.0416% (0.48 1.0 0.02 0.02) = 0.001% HB3 SER 49 - HB3 GLU- 64 13.41 +/- 2.32 0.649% * 0.0267% (0.31 1.0 0.02 0.02) = 0.000% HA VAL 122 - HB3 GLU- 64 21.94 +/- 7.39 1.065% * 0.0150% (0.17 1.0 0.02 0.02) = 0.000% HA PRO 52 - HB3 GLU- 64 13.38 +/- 1.99 0.441% * 0.0291% (0.34 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HB3 GLU- 75 16.71 +/- 2.54 0.335% * 0.0264% (0.31 1.0 0.02 0.02) = 0.000% HA ALA 42 - HB3 GLU- 75 13.08 +/- 1.21 0.456% * 0.0177% (0.20 1.0 0.02 0.02) = 0.000% HA PRO 59 - HB3 GLU- 75 21.80 +/- 3.59 0.232% * 0.0335% (0.39 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HB3 GLU- 75 13.01 +/- 1.96 0.615% * 0.0124% (0.14 1.0 0.02 0.02) = 0.000% HA ALA 11 - HB3 GLU- 64 24.22 +/- 4.29 0.088% * 0.0854% (0.99 1.0 0.02 0.02) = 0.000% HA GLU- 109 - HB3 GLU- 64 17.47 +/- 4.43 0.342% * 0.0213% (0.25 1.0 0.02 0.02) = 0.000% HA GLU- 10 - HB3 GLU- 64 24.65 +/- 4.72 0.096% * 0.0587% (0.68 1.0 0.02 0.02) = 0.000% HA SER 85 - HB3 GLU- 75 16.10 +/- 2.16 0.277% * 0.0124% (0.14 1.0 0.02 0.02) = 0.000% HA GLU- 107 - HB3 GLU- 75 25.16 +/- 4.35 0.077% * 0.0356% (0.41 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HB3 GLU- 64 21.19 +/- 1.46 0.094% * 0.0291% (0.34 1.0 0.02 0.02) = 0.000% HA VAL 94 - HB3 GLU- 75 17.09 +/- 2.15 0.243% * 0.0112% (0.13 1.0 0.02 0.02) = 0.000% HA ALA 11 - HB3 GLU- 75 26.24 +/- 3.24 0.065% * 0.0363% (0.42 1.0 0.02 0.02) = 0.000% HA VAL 94 - HB3 GLU- 64 21.78 +/- 1.99 0.090% * 0.0264% (0.31 1.0 0.02 0.02) = 0.000% HA ASN 119 - HB3 GLU- 75 30.02 +/- 7.61 0.063% * 0.0356% (0.41 1.0 0.02 0.02) = 0.000% HA SER 85 - HB3 GLU- 64 23.33 +/- 2.09 0.072% * 0.0291% (0.34 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HB3 GLU- 75 23.84 +/- 3.87 0.095% * 0.0205% (0.24 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HB3 GLU- 75 25.57 +/- 4.79 0.074% * 0.0249% (0.29 1.0 0.02 0.02) = 0.000% HA SER 49 - HB3 GLU- 75 21.01 +/- 1.87 0.108% * 0.0149% (0.17 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HB3 GLU- 75 19.77 +/- 1.88 0.132% * 0.0113% (0.13 1.0 0.02 0.02) = 0.000% HA GLU- 10 - HB3 GLU- 75 26.21 +/- 2.43 0.056% * 0.0249% (0.29 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HB3 GLU- 75 26.47 +/- 2.90 0.055% * 0.0249% (0.29 1.0 0.02 0.02) = 0.000% HA PRO 52 - HB3 GLU- 75 23.96 +/- 1.83 0.070% * 0.0124% (0.14 1.0 0.02 0.02) = 0.000% HA GLU- 109 - HB3 GLU- 75 26.09 +/- 4.71 0.070% * 0.0091% (0.10 1.0 0.02 0.02) = 0.000% HA LEU 90 - HB3 GLU- 64 27.00 +/- 2.50 0.047% * 0.0116% (0.13 1.0 0.02 0.02) = 0.000% HA LEU 90 - HB3 GLU- 75 23.14 +/- 3.11 0.089% * 0.0049% (0.06 1.0 0.02 0.02) = 0.000% HA VAL 122 - HB3 GLU- 75 30.61 +/- 8.35 0.064% * 0.0064% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 4137 (2.02, 2.02, 31.82 ppm): 2 diagonal assignments: * HB3 GLU- 64 - HB3 GLU- 64 (0.99) kept HB3 GLU- 75 - HB3 GLU- 75 (0.19) kept Peak 4138 (0.70, 0.70, 21.19 ppm): 2 diagonal assignments: * QG1 VAL 65 - QG1 VAL 65 (1.00) kept QG2 THR 96 - QG2 THR 96 (0.31) kept Peak 4139 (2.28, 3.52, 61.26 ppm): 10 chemical-shift based assignments, quality = 0.829, support = 3.44, residual support = 66.7: * O HB2 LYS+ 44 - HA LYS+ 44 2.76 +/- 0.29 89.553% * 99.3165% (0.83 10.0 3.44 66.66) = 99.992% kept HG3 GLU- 75 - HA LYS+ 44 13.12 +/- 2.18 1.528% * 0.1027% (0.86 1.0 0.02 0.02) = 0.002% HB VAL 80 - HA LYS+ 44 11.12 +/- 1.03 1.612% * 0.0956% (0.80 1.0 0.02 0.11) = 0.002% HG2 GLU- 64 - HA LYS+ 44 9.40 +/- 1.98 4.283% * 0.0255% (0.21 1.0 0.02 0.02) = 0.001% HB3 PRO 112 - HA LYS+ 44 17.48 +/- 5.20 0.659% * 0.1124% (0.94 1.0 0.02 0.02) = 0.001% HG2 PRO 112 - HA LYS+ 44 17.00 +/- 4.62 0.565% * 0.1101% (0.92 1.0 0.02 0.02) = 0.001% HB3 LYS+ 117 - HA LYS+ 44 21.35 +/- 6.07 0.531% * 0.1027% (0.86 1.0 0.02 0.02) = 0.001% HG3 GLU- 54 - HA LYS+ 44 16.76 +/- 2.16 0.511% * 0.0557% (0.47 1.0 0.02 0.02) = 0.000% HG3 GLU- 107 - HA LYS+ 44 19.86 +/- 2.92 0.320% * 0.0471% (0.39 1.0 0.02 0.02) = 0.000% HB3 PRO 116 - HA LYS+ 44 20.15 +/- 6.43 0.437% * 0.0318% (0.27 1.0 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 4140 (3.48, 2.28, 33.13 ppm): 4 chemical-shift based assignments, quality = 0.276, support = 0.02, residual support = 0.081: T HA VAL 80 - HB2 LYS+ 44 11.69 +/- 1.00 49.289% * 44.3920% (0.12 10.00 0.02 0.11) = 69.234% kept HA1 GLY 30 - HB2 LYS+ 44 16.66 +/- 1.34 18.314% * 28.4529% (0.80 1.00 0.02 0.02) = 16.488% kept HA1 GLY 71 - HB2 LYS+ 44 16.31 +/- 0.90 18.579% * 15.9662% (0.45 1.00 0.02 0.02) = 9.386% kept HD3 PRO 31 - HB2 LYS+ 44 18.63 +/- 1.72 13.819% * 11.1889% (0.31 1.00 0.02 0.02) = 4.892% kept Reference assignment not found: HA LYS+ 44 - HB2 LYS+ 44 Distance limit 4.93 A violated in 20 structures by 6.12 A, eliminated. Peak unassigned. Peak 4141 (2.28, 2.28, 33.13 ppm): 1 diagonal assignment: * HB2 LYS+ 44 - HB2 LYS+ 44 (0.77) kept Peak 4142 (7.92, 1.49, 33.13 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HN LYS+ 44 - HB3 LYS+ 44 Peak unassigned. Peak 4143 (0.74, 1.49, 33.13 ppm): 8 chemical-shift based assignments, quality = 0.882, support = 4.02, residual support = 66.6: * O HG3 LYS+ 44 - HB3 LYS+ 44 2.85 +/- 0.15 47.019% * 99.5225% (0.88 10.0 4.02 66.66) = 99.909% kept QG2 VAL 65 - HB3 LYS+ 44 6.25 +/- 1.99 16.058% * 0.0893% (0.79 1.0 0.02 0.02) = 0.031% HG3 LYS+ 66 - HB3 LYS+ 44 5.97 +/- 1.74 12.969% * 0.0995% (0.88 1.0 0.02 0.02) = 0.028% QG1 VAL 40 - HB3 LYS+ 44 5.22 +/- 0.93 10.989% * 0.0797% (0.71 1.0 0.02 3.35) = 0.019% HG LEU 74 - HB3 LYS+ 44 7.54 +/- 1.92 6.431% * 0.0374% (0.33 1.0 0.02 0.02) = 0.005% QD1 ILE 68 - HB3 LYS+ 44 8.76 +/- 1.58 2.361% * 0.0831% (0.74 1.0 0.02 0.02) = 0.004% QG2 ILE 48 - HB3 LYS+ 44 7.52 +/- 0.88 3.395% * 0.0557% (0.49 1.0 0.02 0.02) = 0.004% QG2 ILE 101 - HB3 LYS+ 44 12.31 +/- 1.91 0.778% * 0.0328% (0.29 1.0 0.02 0.02) = 0.001% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 4144 (3.50, 1.49, 33.13 ppm): 3 chemical-shift based assignments, quality = 0.196, support = 4.11, residual support = 66.7: * O T HA LYS+ 44 - HB3 LYS+ 44 2.55 +/- 0.25 99.346% * 99.5976% (0.20 10.0 10.00 4.11 66.66) = 99.998% kept HA1 GLY 30 - HB3 LYS+ 44 16.53 +/- 1.34 0.423% * 0.3419% (0.67 1.0 1.00 0.02 0.02) = 0.001% HA1 GLY 26 - HB3 LYS+ 44 19.63 +/- 1.50 0.231% * 0.0605% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 4145 (1.47, 2.28, 33.13 ppm): 7 chemical-shift based assignments, quality = 0.771, support = 3.43, residual support = 66.7: * O HB3 LYS+ 44 - HB2 LYS+ 44 1.75 +/- 0.00 93.395% * 99.4874% (0.77 10.0 3.43 66.66) = 99.994% kept HB3 LEU 67 - HB2 LYS+ 44 7.30 +/- 1.36 1.997% * 0.1127% (0.87 1.0 0.02 2.30) = 0.002% HG13 ILE 48 - HB2 LYS+ 44 6.41 +/- 1.18 2.566% * 0.0818% (0.63 1.0 0.02 0.02) = 0.002% HG2 PRO 59 - HB2 LYS+ 44 10.69 +/- 2.12 0.867% * 0.0580% (0.45 1.0 0.02 0.02) = 0.001% HG3 LYS+ 60 - HB2 LYS+ 44 10.18 +/- 1.70 0.838% * 0.0580% (0.45 1.0 0.02 0.02) = 0.001% QB ALA 70 - HB2 LYS+ 44 13.93 +/- 1.13 0.198% * 0.0954% (0.74 1.0 0.02 0.02) = 0.000% HG3 PRO 52 - HB2 LYS+ 44 15.77 +/- 1.18 0.138% * 0.1068% (0.83 1.0 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 4146 (0.74, 2.28, 33.13 ppm): 8 chemical-shift based assignments, quality = 0.922, support = 3.65, residual support = 66.6: * O HG3 LYS+ 44 - HB2 LYS+ 44 2.87 +/- 0.15 49.246% * 99.5225% (0.92 10.0 3.65 66.66) = 99.916% kept QG2 VAL 65 - HB2 LYS+ 44 6.64 +/- 2.05 17.509% * 0.0893% (0.83 1.0 0.02 0.02) = 0.032% HG3 LYS+ 66 - HB2 LYS+ 44 6.37 +/- 1.84 11.261% * 0.0995% (0.92 1.0 0.02 0.02) = 0.023% QG1 VAL 40 - HB2 LYS+ 44 5.37 +/- 1.02 10.927% * 0.0797% (0.74 1.0 0.02 3.35) = 0.018% HG LEU 74 - HB2 LYS+ 44 7.91 +/- 1.87 5.191% * 0.0374% (0.35 1.0 0.02 0.02) = 0.004% QD1 ILE 68 - HB2 LYS+ 44 9.26 +/- 1.47 2.188% * 0.0831% (0.77 1.0 0.02 0.02) = 0.004% QG2 ILE 48 - HB2 LYS+ 44 7.45 +/- 0.65 2.937% * 0.0557% (0.52 1.0 0.02 0.02) = 0.003% QG2 ILE 101 - HB2 LYS+ 44 12.74 +/- 2.00 0.740% * 0.0328% (0.30 1.0 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 4147 (1.47, 2.15, 31.04 ppm): 21 chemical-shift based assignments, quality = 0.662, support = 3.91, residual support = 38.1: HG13 ILE 48 - HB VAL 47 4.64 +/- 1.19 23.159% * 62.7751% (0.65 4.67 42.44) = 79.061% kept * HB3 LYS+ 44 - HB VAL 47 5.94 +/- 0.57 12.192% * 20.6053% (0.79 1.26 33.49) = 13.662% kept QB ALA 70 - HB3 GLU- 75 7.23 +/- 2.60 14.567% * 5.2005% (0.48 0.53 0.02) = 4.120% kept HB3 LEU 67 - HB3 GLU- 75 8.17 +/- 1.02 5.840% * 8.6648% (0.57 0.75 0.21) = 2.752% kept HB3 LEU 67 - HB VAL 47 7.35 +/- 1.19 7.022% * 0.3701% (0.90 0.02 0.02) = 0.141% kept HG3 PRO 52 - HB VAL 47 10.47 +/- 0.75 2.533% * 0.3509% (0.85 0.02 0.02) = 0.048% HG2 PRO 59 - HB VAL 47 8.98 +/- 2.26 4.405% * 0.1905% (0.46 0.02 0.02) = 0.046% HG13 ILE 48 - HB2 GLU- 56 10.84 +/- 3.56 8.167% * 0.0676% (0.16 0.02 0.02) = 0.030% HB3 LYS+ 44 - HB3 GLU- 75 11.56 +/- 2.18 2.458% * 0.2052% (0.50 0.02 0.02) = 0.027% HG3 LYS+ 60 - HB VAL 47 10.31 +/- 1.84 2.482% * 0.1905% (0.46 0.02 0.02) = 0.026% HG3 PRO 52 - HB2 GLU- 56 9.67 +/- 2.01 4.859% * 0.0883% (0.21 0.02 0.02) = 0.023% QB ALA 70 - HB VAL 47 13.91 +/- 1.03 1.024% * 0.3133% (0.76 0.02 0.02) = 0.017% HG2 PRO 59 - HB2 GLU- 56 9.85 +/- 2.17 4.057% * 0.0479% (0.12 0.02 0.28) = 0.011% HG2 PRO 59 - HB3 GLU- 75 19.16 +/- 3.75 1.212% * 0.1196% (0.29 0.02 0.02) = 0.008% HG3 LYS+ 60 - HB2 GLU- 56 11.34 +/- 2.92 2.774% * 0.0479% (0.12 0.02 0.02) = 0.007% HG13 ILE 48 - HB3 GLU- 75 17.08 +/- 2.51 0.602% * 0.1687% (0.41 0.02 0.02) = 0.006% HB3 LYS+ 44 - HB2 GLU- 56 15.43 +/- 3.20 1.061% * 0.0822% (0.20 0.02 0.02) = 0.005% HG3 LYS+ 60 - HB3 GLU- 75 19.77 +/- 3.20 0.529% * 0.1196% (0.29 0.02 0.02) = 0.003% HB3 LEU 67 - HB2 GLU- 56 17.53 +/- 2.95 0.528% * 0.0931% (0.23 0.02 0.02) = 0.003% HG3 PRO 52 - HB3 GLU- 75 23.07 +/- 2.13 0.217% * 0.2203% (0.54 0.02 0.02) = 0.003% QB ALA 70 - HB2 GLU- 56 21.01 +/- 2.67 0.310% * 0.0788% (0.19 0.02 0.02) = 0.001% Distance limit 4.70 A violated in 0 structures by 0.06 A, kept. Peak 4148 (0.74, 0.73, 23.14 ppm): 2 diagonal assignments: * HG3 LYS+ 44 - HG3 LYS+ 44 (0.92) kept QG2 VAL 65 - QG2 VAL 65 (0.89) kept Peak 4149 (0.81, 0.81, 27.87 ppm): 1 diagonal assignment: QD2 LEU 67 - QD2 LEU 67 (0.92) kept Reference assignment not found: HD3 LYS+ 44 - HD3 LYS+ 44 Peak 4150 (1.48, 0.81, 27.87 ppm): 9 chemical-shift based assignments, quality = 0.832, support = 4.16, residual support = 132.0: O T HB3 LEU 67 - QD2 LEU 67 2.58 +/- 0.37 62.464% * 93.3416% (0.83 10.0 10.00 4.23 135.20) = 97.621% kept HB3 LYS+ 44 - QD2 LEU 67 4.85 +/- 1.77 25.491% * 5.5240% (0.94 1.0 1.00 1.05 2.30) = 2.358% kept T HG3 PRO 52 - QD2 LEU 67 11.78 +/- 1.05 0.764% * 0.8540% (0.76 1.0 10.00 0.02 0.02) = 0.011% HG13 ILE 48 - QD2 LEU 67 7.55 +/- 1.63 4.138% * 0.0588% (0.52 1.0 1.00 0.02 0.02) = 0.004% QB ALA 70 - QD2 LEU 67 8.37 +/- 0.74 1.971% * 0.1032% (0.92 1.0 1.00 0.02 0.02) = 0.003% HG2 PRO 59 - QD2 LEU 67 10.00 +/- 2.09 1.947% * 0.0381% (0.34 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 60 - QD2 LEU 67 11.14 +/- 1.57 1.036% * 0.0381% (0.34 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 72 - QD2 LEU 67 9.69 +/- 0.95 1.724% * 0.0172% (0.15 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 108 - QD2 LEU 67 15.98 +/- 4.27 0.467% * 0.0249% (0.22 1.0 1.00 0.02 0.02) = 0.000% Reference assignment not found: HB3 LYS+ 44 - HD3 LYS+ 44 Distance limit 3.00 A violated in 0 structures by 0.01 A, kept. Peak 4151 (0.93, 4.23, 55.11 ppm): 14 chemical-shift based assignments, quality = 0.139, support = 1.1, residual support = 0.585: QG2 VAL 80 - HA ALA 42 8.67 +/- 0.90 10.996% * 41.6716% (0.21 0.91 0.82) = 42.406% kept QG2 VAL 40 - HA ALA 42 7.49 +/- 0.10 15.348% * 19.3232% (0.04 2.01 0.80) = 27.447% kept QD1 LEU 17 - HA ALA 42 10.27 +/- 2.26 8.017% * 20.1792% (0.19 0.48 0.02) = 14.972% kept QD1 LEU 67 - HA ALA 42 8.09 +/- 0.89 13.072% * 10.3702% (0.07 0.69 0.12) = 12.546% kept QG2 VAL 62 - HA ALA 42 6.80 +/- 1.98 25.154% * 0.4729% (0.11 0.02 0.02) = 1.101% kept HG12 ILE 68 - HA ALA 42 14.89 +/- 1.27 2.005% * 3.8414% (0.22 0.08 0.02) = 0.713% kept QG1 VAL 47 - HA ALA 42 8.49 +/- 0.27 10.556% * 0.2423% (0.05 0.02 0.02) = 0.237% kept QG2 ILE 29 - HA ALA 42 11.05 +/- 0.65 4.972% * 0.3314% (0.07 0.02 0.02) = 0.152% kept QG2 VAL 73 - HA ALA 42 12.92 +/- 0.86 3.149% * 0.3647% (0.08 0.02 0.02) = 0.106% kept HG3 LYS+ 117 - HA ALA 42 22.23 +/- 7.57 2.972% * 0.3647% (0.08 0.02 0.02) = 0.100% kept HG3 LYS+ 110 - HA ALA 42 23.64 +/- 5.54 0.782% * 0.9630% (0.22 0.02 0.02) = 0.070% QG2 VAL 105 - HA ALA 42 20.80 +/- 2.19 0.798% * 0.8714% (0.20 0.02 0.02) = 0.064% QG1 VAL 105 - HA ALA 42 20.50 +/- 2.05 0.811% * 0.8116% (0.18 0.02 0.02) = 0.061% QG2 VAL 87 - HA ALA 42 17.61 +/- 2.09 1.369% * 0.1923% (0.04 0.02 0.02) = 0.024% Distance limit 4.36 A violated in 4 structures by 1.13 A, kept. Not enough quality. Peak unassigned. Peak 4152 (2.22, 4.23, 55.13 ppm): 14 chemical-shift based assignments, quality = 0.181, support = 2.45, residual support = 17.2: * T HB3 GLU- 45 - HA ALA 42 3.11 +/- 0.50 88.013% * 95.5054% (0.18 10.00 2.45 17.24) = 99.927% kept T HB2 GLU- 50 - HA ALA 42 10.54 +/- 1.60 3.708% * 1.2835% (0.24 10.00 0.02 0.02) = 0.057% T HG3 GLU- 109 - HA ALA 42 24.81 +/- 3.78 0.246% * 1.3781% (0.26 10.00 0.02 0.02) = 0.004% HG3 MET 97 - HA ALA 42 12.29 +/- 1.77 1.990% * 0.1161% (0.22 1.00 0.02 0.02) = 0.003% T HG3 GLU- 10 - HA ALA 42 23.44 +/- 3.17 0.263% * 0.7872% (0.15 10.00 0.02 0.02) = 0.002% HG3 GLU- 18 - HA ALA 42 13.79 +/- 1.46 1.302% * 0.1342% (0.25 1.00 0.02 0.02) = 0.002% HA1 GLY 58 - HA ALA 42 15.84 +/- 2.10 1.013% * 0.1161% (0.22 1.00 0.02 0.02) = 0.001% HG3 GLN 16 - HA ALA 42 16.23 +/- 2.57 1.002% * 0.0843% (0.16 1.00 0.02 0.02) = 0.001% HG2 PRO 112 - HA ALA 42 20.91 +/- 5.14 0.577% * 0.1390% (0.26 1.00 0.02 0.02) = 0.001% HB2 PRO 52 - HA ALA 42 17.61 +/- 0.65 0.582% * 0.1378% (0.26 1.00 0.02 0.02) = 0.001% HG3 GLN 102 - HA ALA 42 20.46 +/- 2.54 0.390% * 0.1387% (0.26 1.00 0.02 0.02) = 0.001% HB3 ASN 15 - HA ALA 42 18.41 +/- 2.36 0.579% * 0.0572% (0.11 1.00 0.02 0.02) = 0.000% HG3 MET 126 - HA ALA 42 33.75 +/- 9.37 0.164% * 0.1010% (0.19 1.00 0.02 0.02) = 0.000% HG2 MET 126 - HA ALA 42 33.52 +/- 9.47 0.171% * 0.0215% (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 4153 (1.17, 1.16, 41.76 ppm): 2 diagonal assignments: * HB2 LEU 43 - HB2 LEU 43 (0.87) kept HB2 LEU 74 - HB2 LEU 74 (0.46) kept Peak 4154 (1.16, 1.62, 25.80 ppm): 5 chemical-shift based assignments, quality = 0.7, support = 4.97, residual support = 200.2: * O T HB2 LEU 43 - HG LEU 43 2.66 +/- 0.33 90.381% * 99.1290% (0.70 10.0 10.00 4.97 200.30) = 99.952% kept T HB2 LEU 74 - HG LEU 43 6.99 +/- 0.92 6.582% * 0.6230% (0.44 1.0 10.00 0.02 0.02) = 0.046% QB ALA 33 - HG LEU 43 10.04 +/- 0.59 1.913% * 0.0540% (0.38 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 59 - HG LEU 43 14.52 +/- 1.76 0.707% * 0.1018% (0.72 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 106 - HG LEU 43 18.32 +/- 3.61 0.418% * 0.0921% (0.65 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 4155 (8.99, 1.76, 31.52 ppm): 2 chemical-shift based assignments, quality = 0.104, support = 6.65, residual support = 43.0: * HN ILE 19 - HB3 GLU- 18 4.11 +/- 0.54 93.143% * 98.6473% (0.10 6.66 43.01) = 99.899% kept HN MET 97 - HB3 GLU- 18 10.14 +/- 0.92 6.857% * 1.3527% (0.04 0.23 0.02) = 0.101% kept Distance limit 4.56 A violated in 0 structures by 0.01 A, kept. Peak 4156 (1.40, 1.40, 25.25 ppm): 14 chemical-shift based assignments, quality = 0.02, support = 0.998, residual support = 1.99: O HD3 LYS+ 113 - HG3 LYS+ 113 2.65 +/- 0.31 68.560% * 92.5716% (0.02 10.0 1.00 2.00) = 99.748% kept HG13 ILE 100 - HG3 LYS+ 113 16.64 +/- 8.00 9.826% * 1.0362% (0.11 1.0 0.02 0.02) = 0.160% kept HG3 LYS+ 55 - HG3 LYS+ 113 14.94 +/- 7.44 14.968% * 0.1631% (0.02 1.0 0.02 0.02) = 0.038% QB ALA 91 - HG3 LYS+ 113 22.21 +/- 8.13 2.665% * 0.3263% (0.03 1.0 0.02 0.02) = 0.014% QB ALA 93 - HG3 LYS+ 113 21.36 +/- 7.59 0.801% * 1.0362% (0.11 1.0 0.02 0.02) = 0.013% HD3 LYS+ 20 - HG3 LYS+ 113 18.82 +/- 5.99 0.456% * 0.9759% (0.10 1.0 0.02 0.02) = 0.007% QB ALA 37 - HG3 LYS+ 113 23.01 +/- 7.14 0.367% * 0.8830% (0.09 1.0 0.02 0.02) = 0.005% HG LEU 67 - HG3 LYS+ 113 20.10 +/- 6.39 0.278% * 1.0202% (0.11 1.0 0.02 0.02) = 0.004% HG13 ILE 68 - HG3 LYS+ 113 20.04 +/- 6.64 0.431% * 0.5562% (0.06 1.0 0.02 0.02) = 0.004% HD3 LYS+ 44 - HG3 LYS+ 113 21.55 +/- 6.66 0.272% * 0.4346% (0.05 1.0 0.02 0.02) = 0.002% QG2 THR 38 - HG3 LYS+ 113 18.50 +/- 6.21 0.438% * 0.2636% (0.03 1.0 0.02 0.02) = 0.002% HG3 ARG+ 22 - HG3 LYS+ 113 17.63 +/- 5.08 0.594% * 0.1631% (0.02 1.0 0.02 0.02) = 0.002% QG2 THR 39 - HG3 LYS+ 113 22.24 +/- 6.40 0.253% * 0.3606% (0.04 1.0 0.02 0.02) = 0.001% HG2 LYS+ 78 - HG3 LYS+ 113 29.19 +/- 7.09 0.091% * 0.2092% (0.02 1.0 0.02 0.02) = 0.000% Reference assignment not found: HG3 LYS+ 55 - HG3 LYS+ 55 Distance limit 2.40 A violated in 0 structures by 0.27 A, kept. Not enough quality. Peak unassigned. Peak 4159 (4.25, 1.98, 30.81 ppm): 105 chemical-shift based assignments, quality = 0.545, support = 3.66, residual support = 35.2: * O HA GLU- 56 - HB3 GLU- 56 2.63 +/- 0.30 17.797% * 71.2526% (0.66 10.0 3.87 35.65) = 78.956% kept O HA GLU- 75 - HB2 GLU- 75 2.80 +/- 0.23 14.276% * 16.0469% (0.15 10.0 2.81 41.27) = 14.264% kept O HA GLU- 109 - HB3 GLU- 109 2.69 +/- 0.25 16.273% * 5.7654% (0.05 10.0 3.14 17.47) = 5.842% kept HA LYS+ 108 - HB3 GLU- 109 5.50 +/- 0.51 1.961% * 3.1527% (0.17 1.0 3.38 8.23) = 0.385% kept HA VAL 94 - HB2 GLU- 18 4.45 +/- 1.86 13.426% * 0.3516% (0.02 1.0 4.19 29.50) = 0.294% kept HA ASN 76 - HB2 GLU- 75 5.17 +/- 0.57 2.411% * 1.2057% (0.17 1.0 1.31 0.02) = 0.181% kept HA ARG+ 84 - HB2 GLU- 18 7.31 +/- 2.12 4.567% * 0.1039% (0.02 1.0 1.14 2.34) = 0.030% HA SER 85 - HB2 GLU- 18 8.26 +/- 3.21 3.469% * 0.0796% (0.02 1.0 0.87 5.82) = 0.017% HA GLU- 10 - HB2 HIS+ 14 10.91 +/- 2.68 0.641% * 0.1154% (0.05 1.0 0.43 0.02) = 0.005% HA GLU- 54 - HB3 GLU- 56 7.41 +/- 1.31 1.128% * 0.0587% (0.54 1.0 0.02 0.02) = 0.004% HA PRO 59 - HB3 GLU- 56 9.33 +/- 1.88 0.571% * 0.0866% (0.80 1.0 0.02 0.28) = 0.003% HA PRO 52 - HB3 GLU- 56 9.33 +/- 1.99 0.825% * 0.0465% (0.43 1.0 0.02 0.02) = 0.002% HA ASN 119 - HB3 GLU- 109 18.40 +/- 5.94 1.068% * 0.0329% (0.30 1.0 0.02 0.02) = 0.002% HA GLU- 107 - HB3 GLU- 109 7.56 +/- 1.31 0.984% * 0.0329% (0.30 1.0 0.02 0.02) = 0.002% HA ASN 119 - HB3 GLU- 56 20.15 +/- 9.20 0.250% * 0.1037% (0.96 1.0 0.02 0.02) = 0.002% HA GLU- 107 - HB3 GLU- 56 17.34 +/- 5.66 0.175% * 0.1037% (0.96 1.0 0.02 0.02) = 0.001% HA GLU- 64 - HB3 GLU- 56 13.39 +/- 3.49 0.197% * 0.0866% (0.80 1.0 0.02 0.02) = 0.001% HA SER 49 - HB3 GLU- 56 11.44 +/- 3.67 0.464% * 0.0320% (0.30 1.0 0.02 0.02) = 0.001% HA LEU 90 - HB3 GLU- 109 25.04 +/- 9.91 1.869% * 0.0065% (0.06 1.0 0.02 0.24) = 0.001% HA VAL 122 - HB3 GLU- 56 19.39 +/- 9.25 0.302% * 0.0259% (0.24 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HB3 GLU- 56 17.68 +/- 5.00 0.129% * 0.0587% (0.54 1.0 0.02 0.02) = 0.000% HA ALA 11 - HB3 GLU- 56 20.08 +/- 4.51 0.069% * 0.1017% (0.94 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HB3 GLU- 56 13.38 +/- 3.62 0.218% * 0.0302% (0.28 1.0 0.02 0.02) = 0.000% HA PRO 59 - HB3 GLU- 109 16.95 +/- 4.90 0.217% * 0.0275% (0.25 1.0 0.02 0.02) = 0.000% HA VAL 122 - HB2 GLU- 18 23.85 +/-10.90 5.508% * 0.0010% (0.01 1.0 0.02 0.02) = 0.000% HA ALA 11 - HB2 HIS+ 14 8.81 +/- 1.22 0.548% * 0.0092% (0.09 1.0 0.02 0.02) = 0.000% HA GLU- 109 - HB3 GLU- 56 16.54 +/- 5.22 0.271% * 0.0182% (0.17 1.0 0.02 0.02) = 0.000% HA VAL 94 - HB3 GLU- 109 22.28 +/- 7.75 0.356% * 0.0135% (0.12 1.0 0.02 0.02) = 0.000% HA GLU- 10 - HB3 GLU- 56 20.92 +/- 5.21 0.079% * 0.0587% (0.54 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HB3 GLU- 109 19.72 +/- 4.70 0.146% * 0.0275% (0.25 1.0 0.02 0.02) = 0.000% HA ALA 11 - HB3 GLU- 109 21.48 +/- 7.33 0.121% * 0.0323% (0.30 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HB3 GLU- 109 17.38 +/- 4.83 0.164% * 0.0226% (0.21 1.0 0.02 0.02) = 0.000% HA VAL 122 - HB3 GLU- 109 17.47 +/- 5.31 0.430% * 0.0082% (0.08 1.0 0.02 0.02) = 0.000% HA GLU- 10 - HB3 GLU- 109 21.57 +/- 8.45 0.164% * 0.0186% (0.17 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HB3 GLU- 109 16.35 +/- 4.94 0.160% * 0.0186% (0.17 1.0 0.02 0.02) = 0.000% HA ASN 76 - HB3 GLU- 56 23.04 +/- 3.51 0.028% * 0.1035% (0.96 1.0 0.02 0.02) = 0.000% HA ALA 42 - HB3 GLU- 56 18.08 +/- 3.78 0.072% * 0.0389% (0.36 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HB3 GLU- 56 23.43 +/- 3.86 0.029% * 0.0900% (0.83 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HB2 GLU- 75 16.91 +/- 2.78 0.126% * 0.0155% (0.14 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HB3 GLU- 109 23.94 +/- 6.96 0.112% * 0.0148% (0.14 1.0 0.02 0.02) = 0.000% HA GLU- 107 - HB2 HIS+ 14 21.96 +/- 7.30 0.170% * 0.0094% (0.09 1.0 0.02 0.02) = 0.000% HA PRO 52 - HB3 GLU- 109 16.60 +/- 4.21 0.103% * 0.0148% (0.14 1.0 0.02 0.02) = 0.000% HA SER 85 - HB3 GLU- 109 23.81 +/- 7.50 0.102% * 0.0148% (0.14 1.0 0.02 0.02) = 0.000% HA VAL 94 - HB3 GLU- 56 21.60 +/- 3.06 0.035% * 0.0426% (0.39 1.0 0.02 0.02) = 0.000% HA ALA 11 - HB2 GLU- 18 11.63 +/- 2.80 0.359% * 0.0040% (0.04 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HB2 GLU- 75 13.25 +/- 1.99 0.167% * 0.0083% (0.08 1.0 0.02 0.02) = 0.000% HA PRO 59 - HB2 GLU- 75 22.04 +/- 3.75 0.087% * 0.0155% (0.14 1.0 0.02 0.02) = 0.000% HA LEU 90 - HB2 GLU- 18 8.25 +/- 2.95 1.638% * 0.0008% (0.01 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HB3 GLU- 56 22.74 +/- 3.02 0.028% * 0.0465% (0.43 1.0 0.02 0.02) = 0.000% HA ASN 119 - HB2 HIS+ 14 23.69 +/- 9.73 0.128% * 0.0094% (0.09 1.0 0.02 0.02) = 0.000% HA PRO 52 - HB2 HIS+ 14 13.71 +/- 3.88 0.284% * 0.0042% (0.04 1.0 0.02 0.02) = 0.000% HA SER 85 - HB3 GLU- 56 23.79 +/- 3.13 0.026% * 0.0465% (0.43 1.0 0.02 0.02) = 0.000% HA GLU- 10 - HB2 GLU- 18 12.33 +/- 3.72 0.509% * 0.0023% (0.02 1.0 0.02 0.02) = 0.000% HA VAL 122 - HB2 HIS+ 14 22.69 +/- 9.97 0.437% * 0.0024% (0.02 1.0 0.02 0.02) = 0.000% HA ALA 42 - HB2 GLU- 75 13.11 +/- 0.68 0.133% * 0.0069% (0.06 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HB2 HIS+ 14 20.94 +/- 7.31 0.170% * 0.0053% (0.05 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HB3 GLU- 109 26.60 +/- 4.96 0.026% * 0.0286% (0.26 1.0 0.02 0.02) = 0.000% HA ASN 76 - HB3 GLU- 109 27.57 +/- 4.45 0.020% * 0.0328% (0.30 1.0 0.02 0.02) = 0.000% HA VAL 94 - HB2 HIS+ 14 14.13 +/- 2.19 0.170% * 0.0039% (0.04 1.0 0.02 0.02) = 0.000% HA SER 85 - HB2 GLU- 75 16.39 +/- 2.22 0.078% * 0.0083% (0.08 1.0 0.02 0.02) = 0.000% HA GLU- 107 - HB2 GLU- 18 22.25 +/- 6.89 0.151% * 0.0041% (0.04 1.0 0.02 0.02) = 0.000% HA LEU 90 - HB3 GLU- 56 25.29 +/- 4.96 0.029% * 0.0205% (0.19 1.0 0.02 0.02) = 0.000% HA VAL 94 - HB2 GLU- 75 17.35 +/- 2.18 0.072% * 0.0076% (0.07 1.0 0.02 0.02) = 0.000% HA GLU- 109 - HB2 GLU- 18 21.50 +/- 7.62 0.755% * 0.0007% (0.01 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HB2 GLU- 18 21.64 +/- 7.58 0.227% * 0.0023% (0.02 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HB2 HIS+ 14 17.47 +/- 3.57 0.095% * 0.0053% (0.05 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HB2 HIS+ 14 19.02 +/- 3.94 0.076% * 0.0065% (0.06 1.0 0.02 0.02) = 0.000% HA SER 49 - HB3 GLU- 109 20.23 +/- 3.95 0.046% * 0.0102% (0.09 1.0 0.02 0.02) = 0.000% HA ASN 119 - HB2 GLU- 18 24.23 +/-10.39 0.106% * 0.0041% (0.04 1.0 0.02 0.02) = 0.000% HA SER 85 - HB2 HIS+ 14 17.08 +/- 3.90 0.100% * 0.0042% (0.04 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HB3 GLU- 109 21.01 +/- 4.24 0.043% * 0.0096% (0.09 1.0 0.02 0.02) = 0.000% HA GLU- 107 - HB2 GLU- 75 25.83 +/- 4.13 0.022% * 0.0185% (0.17 1.0 0.02 0.02) = 0.000% HA SER 49 - HB2 HIS+ 14 15.37 +/- 3.97 0.138% * 0.0029% (0.03 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HB2 HIS+ 14 14.87 +/- 4.33 0.144% * 0.0027% (0.03 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HB2 GLU- 75 24.15 +/- 4.00 0.030% * 0.0127% (0.12 1.0 0.02 0.02) = 0.000% HA ASN 119 - HB2 GLU- 75 30.42 +/- 7.68 0.020% * 0.0185% (0.17 1.0 0.02 0.02) = 0.000% HA LEU 90 - HB2 HIS+ 14 13.85 +/- 3.17 0.190% * 0.0019% (0.02 1.0 0.02 0.02) = 0.000% HA ALA 11 - HB2 GLU- 75 26.62 +/- 3.30 0.019% * 0.0181% (0.17 1.0 0.02 0.02) = 0.000% HA ALA 42 - HB3 GLU- 109 24.79 +/- 3.89 0.026% * 0.0124% (0.11 1.0 0.02 0.02) = 0.000% HA GLU- 109 - HB2 HIS+ 14 20.74 +/- 6.47 0.190% * 0.0017% (0.02 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HB2 HIS+ 14 17.79 +/- 2.80 0.069% * 0.0042% (0.04 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HB2 GLU- 18 12.73 +/- 2.88 0.227% * 0.0012% (0.01 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HB2 GLU- 75 26.20 +/- 4.58 0.024% * 0.0105% (0.10 1.0 0.02 0.02) = 0.000% HA ASN 76 - HB2 GLU- 18 17.76 +/- 1.83 0.059% * 0.0041% (0.04 1.0 0.02 0.02) = 0.000% HA PRO 59 - HB2 HIS+ 14 22.80 +/- 3.35 0.031% * 0.0079% (0.07 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HB2 GLU- 75 19.99 +/- 1.60 0.040% * 0.0054% (0.05 1.0 0.02 0.02) = 0.000% HA ALA 42 - HB2 GLU- 18 13.75 +/- 1.56 0.137% * 0.0015% (0.01 1.0 0.02 0.02) = 0.000% HA SER 49 - HB2 GLU- 75 21.26 +/- 1.62 0.033% * 0.0057% (0.05 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HB2 GLU- 75 26.79 +/- 3.04 0.018% * 0.0105% (0.10 1.0 0.02 0.02) = 0.000% HA GLU- 10 - HB2 GLU- 75 26.60 +/- 2.65 0.017% * 0.0105% (0.10 1.0 0.02 0.02) = 0.000% HA PRO 52 - HB2 GLU- 75 24.29 +/- 1.59 0.021% * 0.0083% (0.08 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HB2 GLU- 18 18.80 +/- 1.69 0.049% * 0.0035% (0.03 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HB2 HIS+ 14 25.53 +/- 3.34 0.021% * 0.0079% (0.07 1.0 0.02 0.02) = 0.000% HA PRO 52 - HB2 GLU- 18 15.90 +/- 1.44 0.085% * 0.0018% (0.02 1.0 0.02 0.02) = 0.000% HA ASN 76 - HB2 HIS+ 14 27.01 +/- 2.06 0.016% * 0.0094% (0.09 1.0 0.02 0.02) = 0.000% HA SER 49 - HB2 GLU- 18 14.65 +/- 1.91 0.116% * 0.0013% (0.01 1.0 0.02 0.02) = 0.000% HA ALA 42 - HB2 HIS+ 14 20.93 +/- 3.02 0.039% * 0.0035% (0.03 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HB2 GLU- 18 20.28 +/- 2.77 0.056% * 0.0023% (0.02 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HB2 GLU- 18 20.18 +/- 3.12 0.045% * 0.0028% (0.03 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HB2 HIS+ 14 27.79 +/- 2.44 0.015% * 0.0082% (0.08 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HB2 GLU- 18 21.84 +/- 2.05 0.032% * 0.0034% (0.03 1.0 0.02 0.02) = 0.000% HA PRO 59 - HB2 GLU- 18 21.86 +/- 1.66 0.030% * 0.0034% (0.03 1.0 0.02 0.02) = 0.000% HA LEU 90 - HB2 GLU- 75 23.38 +/- 3.10 0.028% * 0.0037% (0.03 1.0 0.02 0.02) = 0.000% HA VAL 122 - HB2 GLU- 75 31.07 +/- 8.41 0.020% * 0.0046% (0.04 1.0 0.02 0.02) = 0.000% HA GLU- 109 - HB2 GLU- 75 26.64 +/- 4.56 0.022% * 0.0032% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 4160 (2.12, 2.11, 30.73 ppm): 2 diagonal assignments: * HB2 GLU- 56 - HB2 GLU- 56 (0.78) kept HB3 GLU- 75 - HB3 GLU- 75 (0.58) kept Peak 4161 (1.97, 1.98, 30.81 ppm): 2 diagonal assignments: * HB3 GLU- 56 - HB3 GLU- 56 (0.95) kept HB3 GLU- 109 - HB3 GLU- 109 (0.20) kept Peak 4162 (8.78, 4.27, 57.06 ppm): 36 chemical-shift based assignments, quality = 0.618, support = 1.39, residual support = 2.38: HN SER 69 - HA GLU- 75 6.32 +/- 1.58 11.500% * 49.7847% (0.87 1.61 3.19) = 52.363% kept HN THR 95 - HA ARG+ 84 4.52 +/- 0.95 22.872% * 8.1528% (0.31 0.75 0.16) = 17.056% kept HN VAL 62 - HA GLU- 56 11.45 +/- 4.66 12.147% * 13.1826% (0.28 1.34 1.21) = 14.646% kept HN VAL 62 - HA GLU- 64 7.06 +/- 0.65 6.288% * 18.1444% (0.24 2.11 4.88) = 10.435% kept HN THR 95 - HA SER 85 5.77 +/- 1.67 15.632% * 3.5110% (0.89 0.11 0.02) = 5.020% kept HN PHE 34 - HA SER 85 10.14 +/- 3.10 4.195% * 0.2825% (0.40 0.02 0.02) = 0.108% kept HN PHE 34 - HA ARG+ 84 8.16 +/- 2.36 5.368% * 0.0975% (0.14 0.02 0.02) = 0.048% HN SER 69 - HA SER 85 14.77 +/- 1.95 0.724% * 0.5960% (0.84 0.02 0.02) = 0.039% HN SER 69 - HA GLU- 64 14.14 +/- 1.26 0.734% * 0.5862% (0.82 0.02 0.02) = 0.039% HN THR 95 - HA GLU- 75 15.95 +/- 1.58 0.499% * 0.6538% (0.92 0.02 0.02) = 0.030% HN THR 95 - HA GLU- 107 20.46 +/- 6.46 0.975% * 0.2521% (0.35 0.02 0.02) = 0.022% HN SER 69 - HA ARG+ 84 12.53 +/- 1.53 1.135% * 0.2057% (0.29 0.02 0.02) = 0.021% HN THR 95 - HA GLU- 56 20.09 +/- 2.74 0.252% * 0.7091% (1.00 0.02 0.02) = 0.016% HN SER 69 - HA GLU- 56 20.68 +/- 2.76 0.248% * 0.6708% (0.94 0.02 0.02) = 0.015% HN THR 95 - HA LYS+ 108 20.13 +/- 6.99 1.231% * 0.1261% (0.18 0.02 0.02) = 0.014% HN PHE 34 - HA ASP- 36 7.04 +/- 0.49 5.590% * 0.0267% (0.04 0.02 0.02) = 0.014% HN THR 95 - HA GLU- 64 20.37 +/- 2.07 0.239% * 0.6197% (0.87 0.02 0.02) = 0.014% HN THR 95 - HA GLU- 10 13.40 +/- 2.69 1.179% * 0.1224% (0.17 0.02 0.02) = 0.013% HN PHE 34 - HA GLU- 56 19.32 +/- 4.29 0.424% * 0.3179% (0.45 0.02 0.02) = 0.012% HN THR 95 - HA ASP- 36 10.93 +/- 1.75 1.909% * 0.0596% (0.08 0.02 0.02) = 0.010% HN PHE 34 - HA GLU- 75 17.80 +/- 1.25 0.334% * 0.2931% (0.41 0.02 0.02) = 0.009% HN PHE 34 - HA GLU- 10 14.05 +/- 3.30 1.668% * 0.0549% (0.08 0.02 0.02) = 0.008% HN VAL 62 - HA GLU- 75 15.96 +/- 1.91 0.476% * 0.1818% (0.26 0.02 0.02) = 0.008% HN PHE 34 - HA GLU- 64 20.49 +/- 2.12 0.237% * 0.2778% (0.39 0.02 0.02) = 0.006% HN SER 69 - HA GLU- 107 20.25 +/- 4.50 0.270% * 0.2385% (0.34 0.02 0.02) = 0.006% HN PHE 34 - HA GLU- 107 22.82 +/- 6.07 0.457% * 0.1130% (0.16 0.02 0.02) = 0.005% HN PHE 34 - HA LYS+ 108 21.98 +/- 7.08 0.733% * 0.0565% (0.08 0.02 0.02) = 0.004% HN VAL 62 - HA SER 85 22.85 +/- 2.50 0.189% * 0.1752% (0.25 0.02 0.02) = 0.003% HN VAL 62 - HA GLU- 107 19.99 +/- 3.79 0.462% * 0.0701% (0.10 0.02 0.02) = 0.003% HN SER 69 - HA LYS+ 108 20.93 +/- 4.87 0.219% * 0.1193% (0.17 0.02 0.02) = 0.002% HN SER 69 - HA GLU- 10 23.65 +/- 3.35 0.196% * 0.1158% (0.16 0.02 0.02) = 0.002% HN SER 69 - HA ASP- 36 17.96 +/- 1.56 0.348% * 0.0564% (0.08 0.02 0.02) = 0.002% HN VAL 62 - HA LYS+ 108 20.20 +/- 4.00 0.550% * 0.0351% (0.05 0.02 0.02) = 0.002% HN VAL 62 - HA ARG+ 84 20.18 +/- 2.26 0.242% * 0.0604% (0.09 0.02 0.02) = 0.001% HN VAL 62 - HA GLU- 10 24.39 +/- 3.55 0.216% * 0.0340% (0.05 0.02 0.02) = 0.001% HN VAL 62 - HA ASP- 36 19.95 +/- 1.86 0.262% * 0.0166% (0.02 0.02 0.02) = 0.000% Reference assignment not found: HN GLU- 56 - HA GLU- 56 Distance limit 3.17 A violated in 1 structures by 0.53 A, kept. Peak 4163 (4.27, 4.27, 57.06 ppm): 9 diagonal assignments: * HA GLU- 56 - HA GLU- 56 (0.99) kept HA GLU- 75 - HA GLU- 75 (0.85) kept HA SER 85 - HA SER 85 (0.84) kept HA GLU- 64 - HA GLU- 64 (0.82) kept HA ARG+ 84 - HA ARG+ 84 (0.29) kept HA GLU- 107 - HA GLU- 107 (0.23) kept HA LYS+ 108 - HA LYS+ 108 (0.02) kept HA GLU- 10 - HA GLU- 10 (0.02) kept HA ASP- 36 - HA ASP- 36 (0.01) kept Peak 4164 (2.13, 4.27, 57.06 ppm): 99 chemical-shift based assignments, quality = 0.768, support = 3.43, residual support = 38.2: * O T HB2 GLU- 56 - HA GLU- 56 2.70 +/- 0.20 26.267% * 45.2119% (0.76 10.0 10.00 3.87 35.65) = 52.500% kept O T HB3 GLU- 75 - HA GLU- 75 2.82 +/- 0.16 23.083% * 46.2615% (0.78 10.0 10.00 2.96 41.27) = 47.207% kept HB VAL 65 - HA GLU- 64 6.12 +/- 0.44 2.350% * 1.1360% (0.13 1.0 1.00 2.85 44.58) = 0.118% kept HG2 PRO 112 - HA GLU- 56 14.13 +/- 7.16 2.010% * 0.8593% (0.89 1.0 1.00 0.32 0.02) = 0.076% HG2 PRO 112 - HA GLU- 10 20.88 +/- 8.81 1.816% * 0.1663% (0.15 1.0 1.00 0.36 0.02) = 0.013% T HB2 GLU- 56 - HA GLU- 64 13.20 +/- 3.62 0.608% * 0.3951% (0.67 1.0 10.00 0.02 0.02) = 0.011% HG2 PRO 112 - HA LYS+ 108 9.49 +/- 2.32 2.766% * 0.0842% (0.16 1.0 1.00 0.18 0.02) = 0.010% T HB VAL 47 - HA GLU- 64 9.74 +/- 2.05 1.068% * 0.1437% (0.24 1.0 10.00 0.02 0.02) = 0.007% T HB2 GLU- 56 - HA GLU- 107 17.24 +/- 5.96 0.689% * 0.1608% (0.27 1.0 10.00 0.02 0.02) = 0.005% T HB VAL 47 - HA GLU- 56 11.82 +/- 2.77 0.557% * 0.1645% (0.28 1.0 10.00 0.02 0.02) = 0.004% T HB3 GLU- 75 - HA GLU- 64 16.71 +/- 2.54 0.196% * 0.4385% (0.74 1.0 10.00 0.02 0.02) = 0.004% T HB3 GLU- 75 - HA SER 85 16.10 +/- 2.16 0.172% * 0.4458% (0.75 1.0 10.00 0.02 0.02) = 0.003% T HB3 GLU- 75 - HA ARG+ 84 13.01 +/- 1.96 0.381% * 0.1538% (0.26 1.0 10.00 0.02 0.02) = 0.003% HB VAL 87 - HA SER 85 7.41 +/- 0.88 1.450% * 0.0382% (0.64 1.0 1.00 0.02 1.72) = 0.002% HB3 LYS+ 78 - HA GLU- 75 6.64 +/- 0.73 2.123% * 0.0224% (0.38 1.0 1.00 0.02 0.02) = 0.002% HB2 ASP- 28 - HA GLU- 10 10.43 +/- 4.23 5.148% * 0.0089% (0.15 1.0 1.00 0.02 0.02) = 0.002% HG2 GLU- 45 - HA GLU- 64 10.65 +/- 2.17 0.848% * 0.0517% (0.87 1.0 1.00 0.02 0.02) = 0.002% HB VAL 87 - HA GLU- 10 12.46 +/- 6.23 5.063% * 0.0074% (0.13 1.0 1.00 0.02 0.02) = 0.002% T HB VAL 47 - HA GLU- 75 13.50 +/- 1.40 0.242% * 0.1517% (0.26 1.0 10.00 0.02 0.02) = 0.002% HB VAL 105 - HA GLU- 107 7.10 +/- 0.77 1.718% * 0.0199% (0.34 1.0 1.00 0.02 0.14) = 0.002% HB VAL 105 - HA GLU- 56 17.08 +/- 5.11 0.580% * 0.0560% (0.94 1.0 1.00 0.02 0.02) = 0.001% T HB2 GLU- 56 - HA LYS+ 108 17.59 +/- 5.19 0.390% * 0.0804% (0.14 1.0 10.00 0.02 0.02) = 0.001% HB VAL 105 - HA LYS+ 108 8.41 +/- 2.29 2.964% * 0.0100% (0.17 1.0 1.00 0.02 0.02) = 0.001% T HB3 GLU- 75 - HA GLU- 56 23.84 +/- 3.87 0.057% * 0.5018% (0.85 1.0 10.00 0.02 0.02) = 0.001% HG2 PRO 112 - HA GLU- 64 15.73 +/- 6.84 0.604% * 0.0464% (0.78 1.0 1.00 0.02 0.02) = 0.001% T HB2 GLU- 56 - HA GLU- 75 23.27 +/- 3.83 0.059% * 0.4168% (0.70 1.0 10.00 0.02 0.02) = 0.001% HB2 ASP- 28 - HA SER 85 11.70 +/- 2.70 0.524% * 0.0456% (0.77 1.0 1.00 0.02 0.02) = 0.001% HB VAL 105 - HA GLU- 64 16.72 +/- 6.53 0.459% * 0.0489% (0.82 1.0 1.00 0.02 0.02) = 0.001% T HB VAL 47 - HA SER 85 15.58 +/- 1.47 0.151% * 0.1461% (0.25 1.0 10.00 0.02 0.02) = 0.001% HB3 LEU 43 - HA GLU- 75 9.13 +/- 0.79 0.730% * 0.0265% (0.45 1.0 1.00 0.02 0.02) = 0.001% T HB2 GLU- 56 - HA SER 85 23.81 +/- 2.83 0.045% * 0.4017% (0.68 1.0 10.00 0.02 0.02) = 0.001% HG2 PRO 112 - HA GLU- 107 10.65 +/- 2.89 0.959% * 0.0189% (0.32 1.0 1.00 0.02 0.02) = 0.001% HG2 GLU- 45 - HA GLU- 56 15.66 +/- 4.11 0.287% * 0.0592% (1.00 1.0 1.00 0.02 0.02) = 0.001% HG2 GLU- 45 - HA GLU- 75 13.46 +/- 2.12 0.283% * 0.0545% (0.92 1.0 1.00 0.02 0.02) = 0.001% T HB VAL 47 - HA ARG+ 84 13.16 +/- 1.66 0.279% * 0.0504% (0.09 1.0 10.00 0.02 0.02) = 0.001% T HG2 GLU- 45 - HA GLU- 107 22.90 +/- 3.03 0.052% * 0.2104% (0.35 1.0 10.00 0.02 0.02) = 0.000% HB2 ASP- 28 - HA GLU- 56 15.70 +/- 2.34 0.184% * 0.0513% (0.86 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 28 - HA GLU- 107 14.99 +/- 5.98 0.505% * 0.0182% (0.31 1.0 1.00 0.02 0.02) = 0.000% T HB2 GLU- 56 - HA GLU- 10 21.07 +/- 5.07 0.115% * 0.0781% (0.13 1.0 10.00 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA GLU- 107 25.16 +/- 4.35 0.045% * 0.1784% (0.30 1.0 10.00 0.02 0.02) = 0.000% HB3 LEU 43 - HA SER 85 13.45 +/- 1.63 0.306% * 0.0256% (0.43 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 43 - HA GLU- 64 12.70 +/- 1.70 0.311% * 0.0252% (0.42 1.0 1.00 0.02 0.02) = 0.000% HB VAL 65 - HA GLU- 56 11.33 +/- 2.84 0.839% * 0.0091% (0.15 1.0 1.00 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA ASP- 36 16.02 +/- 2.05 0.175% * 0.0422% (0.07 1.0 10.00 0.02 0.02) = 0.000% T HB VAL 47 - HA GLU- 107 17.51 +/- 3.53 0.124% * 0.0585% (0.10 1.0 10.00 0.02 0.02) = 0.000% T HB2 GLU- 56 - HA ARG+ 84 22.72 +/- 2.79 0.052% * 0.1386% (0.23 1.0 10.00 0.02 0.02) = 0.000% HB VAL 87 - HA ARG+ 84 10.16 +/- 0.96 0.530% * 0.0132% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB VAL 105 - HA GLU- 10 23.17 +/- 7.47 0.657% * 0.0097% (0.16 1.0 1.00 0.02 0.02) = 0.000% T HG2 GLU- 45 - HA LYS+ 108 22.80 +/- 3.87 0.060% * 0.1052% (0.18 1.0 10.00 0.02 0.02) = 0.000% HG2 PRO 112 - HA ASP- 36 24.66 +/- 8.40 1.349% * 0.0045% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB VAL 105 - HA SER 85 23.69 +/- 5.76 0.114% * 0.0497% (0.84 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 28 - HA LYS+ 108 15.01 +/- 6.00 0.587% * 0.0091% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 28 - HA ARG+ 84 12.38 +/- 2.00 0.340% * 0.0157% (0.27 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 43 - HA ARG+ 84 10.03 +/- 1.03 0.591% * 0.0088% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 43 - HA GLU- 56 16.88 +/- 3.14 0.177% * 0.0288% (0.49 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 78 - HA SER 85 13.20 +/- 0.61 0.233% * 0.0216% (0.36 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HA SER 85 22.36 +/- 6.54 0.098% * 0.0471% (0.79 1.0 1.00 0.02 0.02) = 0.000% T HG2 GLU- 45 - HA GLU- 10 24.23 +/- 2.88 0.042% * 0.1021% (0.17 1.0 10.00 0.02 0.02) = 0.000% T HB VAL 47 - HA GLU- 10 18.18 +/- 3.42 0.148% * 0.0284% (0.05 1.0 10.00 0.02 0.02) = 0.000% T HB VAL 47 - HA LYS+ 108 17.54 +/- 3.99 0.135% * 0.0292% (0.05 1.0 10.00 0.02 0.02) = 0.000% HB3 LYS+ 78 - HA ARG+ 84 10.06 +/- 0.65 0.529% * 0.0075% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 28 - HA GLU- 64 19.11 +/- 2.62 0.087% * 0.0448% (0.76 1.0 1.00 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA LYS+ 108 25.57 +/- 4.79 0.042% * 0.0892% (0.15 1.0 10.00 0.02 0.02) = 0.000% HG2 GLU- 45 - HA SER 85 20.53 +/- 1.96 0.070% * 0.0526% (0.89 1.0 1.00 0.02 0.02) = 0.000% HB VAL 87 - HA GLU- 107 23.58 +/- 8.37 0.237% * 0.0153% (0.26 1.0 1.00 0.02 0.02) = 0.000% HB VAL 65 - HA GLU- 75 13.44 +/- 2.28 0.405% * 0.0084% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 28 - HA GLU- 75 20.38 +/- 1.62 0.067% * 0.0473% (0.80 1.0 1.00 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA GLU- 10 26.21 +/- 2.43 0.032% * 0.0866% (0.15 1.0 10.00 0.02 0.02) = 0.000% T HB2 GLU- 56 - HA ASP- 36 24.51 +/- 4.26 0.066% * 0.0380% (0.06 1.0 10.00 0.02 0.02) = 0.000% HB VAL 87 - HA LYS+ 108 22.87 +/- 8.74 0.321% * 0.0076% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB VAL 87 - HA ASP- 36 15.82 +/- 3.81 0.638% * 0.0036% (0.06 1.0 1.00 0.02 0.02) = 0.000% T HB VAL 47 - HA ASP- 36 14.86 +/- 0.98 0.165% * 0.0138% (0.02 1.0 10.00 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 75 23.64 +/- 4.63 0.046% * 0.0489% (0.82 1.0 1.00 0.02 0.02) = 0.000% HB VAL 105 - HA GLU- 75 24.54 +/- 2.52 0.038% * 0.0516% (0.87 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 45 - HA ARG+ 84 17.27 +/- 1.09 0.103% * 0.0181% (0.31 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HA ARG+ 84 21.82 +/- 6.15 0.106% * 0.0163% (0.27 1.0 1.00 0.02 0.02) = 0.000% HB VAL 87 - HA GLU- 75 23.29 +/- 1.39 0.043% * 0.0396% (0.67 1.0 1.00 0.02 0.02) = 0.000% HB VAL 87 - HA GLU- 56 24.95 +/- 2.84 0.037% * 0.0430% (0.72 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 78 - HA GLU- 64 19.65 +/- 1.62 0.072% * 0.0213% (0.36 1.0 1.00 0.02 0.02) = 0.000% HB VAL 105 - HA ARG+ 84 23.85 +/- 4.60 0.073% * 0.0172% (0.29 1.0 1.00 0.02 0.02) = 0.000% HB VAL 87 - HA GLU- 64 27.33 +/- 3.20 0.028% * 0.0375% (0.63 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 43 - HA ASP- 36 11.11 +/- 0.89 0.399% * 0.0024% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 78 - HA GLU- 56 25.47 +/- 3.20 0.037% * 0.0243% (0.41 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 45 - HA ASP- 36 15.02 +/- 0.74 0.157% * 0.0050% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 43 - HA GLU- 107 20.95 +/- 3.51 0.074% * 0.0102% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 78 - HA ASP- 36 12.94 +/- 2.39 0.342% * 0.0020% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB VAL 65 - HA SER 85 19.04 +/- 1.95 0.081% * 0.0081% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB VAL 65 - HA GLU- 107 16.68 +/- 4.09 0.159% * 0.0032% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 43 - HA LYS+ 108 20.96 +/- 4.23 0.073% * 0.0051% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 43 - HA GLU- 10 20.04 +/- 2.39 0.073% * 0.0050% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 28 - HA ASP- 36 18.69 +/- 1.44 0.083% * 0.0043% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB VAL 65 - HA LYS+ 108 17.18 +/- 4.21 0.209% * 0.0016% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 78 - HA GLU- 107 26.44 +/- 4.70 0.037% * 0.0086% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB VAL 65 - HA ARG+ 84 16.80 +/- 1.42 0.112% * 0.0028% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 78 - HA LYS+ 108 26.61 +/- 5.27 0.038% * 0.0043% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 78 - HA GLU- 10 24.88 +/- 3.25 0.038% * 0.0042% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB VAL 65 - HA GLU- 10 21.59 +/- 4.80 0.087% * 0.0016% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB VAL 105 - HA ASP- 36 29.46 +/- 4.35 0.027% * 0.0047% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB VAL 65 - HA ASP- 36 19.26 +/- 1.87 0.076% * 0.0008% (0.01 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 4165 (1.98, 4.27, 57.06 ppm): 126 chemical-shift based assignments, quality = 0.647, support = 3.49, residual support = 31.3: * O T HB3 GLU- 56 - HA GLU- 56 2.63 +/- 0.30 19.502% * 41.3516% (0.83 10.0 10.00 3.87 35.65) = 69.173% kept O T HB2 LYS+ 108 - HA LYS+ 108 2.76 +/- 0.24 16.333% * 8.7832% (0.18 10.0 10.00 2.76 18.24) = 12.305% kept O T HB3 GLU- 75 - HA GLU- 75 2.82 +/- 0.16 15.424% * 7.3228% (0.15 10.0 10.00 2.96 41.27) = 9.688% kept T HB2 LYS+ 108 - HA GLU- 107 5.26 +/- 0.78 2.922% * 17.5638% (0.35 1.0 10.00 2.03 6.07) = 4.401% kept HB2 PRO 86 - HA SER 85 5.20 +/- 0.21 2.434% * 8.4441% (0.86 1.0 1.00 3.98 1.41) = 1.763% kept T HB2 GLU- 18 - HA SER 85 8.26 +/- 3.21 3.242% * 4.7721% (0.22 1.0 10.00 0.87 5.82) = 1.327% kept T HB2 GLU- 18 - HA ARG+ 84 7.31 +/- 2.12 3.525% * 2.1479% (0.08 1.0 10.00 1.14 2.34) = 0.649% kept T HB3 GLU- 109 - HA LYS+ 108 5.50 +/- 0.51 2.187% * 2.1950% (0.04 1.0 10.00 3.38 8.23) = 0.412% kept T HB3 GLU- 109 - HA GLU- 107 7.56 +/- 1.31 1.031% * 1.2207% (0.09 1.0 10.00 0.56 0.02) = 0.108% kept T HB2 HIS+ 14 - HA GLU- 10 10.91 +/- 2.68 0.808% * 0.6303% (0.06 1.0 10.00 0.43 0.02) = 0.044% HG2 PRO 112 - HA GLU- 56 14.13 +/- 7.16 1.042% * 0.3970% (0.49 1.0 1.00 0.32 0.02) = 0.035% HB2 PRO 86 - HA GLU- 10 13.11 +/- 6.34 0.801% * 0.3410% (0.17 1.0 1.00 0.83 0.02) = 0.023% T HB3 GLU- 56 - HA GLU- 64 13.39 +/- 3.49 0.290% * 0.3614% (0.73 1.0 10.00 0.02 0.02) = 0.009% HG2 PRO 112 - HA GLU- 10 20.88 +/- 8.81 1.010% * 0.0768% (0.09 1.0 1.00 0.36 0.02) = 0.007% HG3 PRO 112 - HA GLU- 56 14.81 +/- 7.24 4.387% * 0.0138% (0.28 1.0 1.00 0.02 0.02) = 0.005% HG2 PRO 112 - HA LYS+ 108 9.49 +/- 2.32 1.400% * 0.0389% (0.09 1.0 1.00 0.18 0.02) = 0.005% HB VAL 73 - HA GLU- 75 6.76 +/- 0.93 1.482% * 0.0295% (0.59 1.0 1.00 0.02 0.15) = 0.004% T HB3 GLU- 56 - HA GLU- 107 17.34 +/- 5.66 0.259% * 0.1470% (0.30 1.0 10.00 0.02 0.02) = 0.003% T HB3 GLU- 109 - HA GLU- 56 17.38 +/- 4.83 0.212% * 0.1234% (0.25 1.0 10.00 0.02 0.02) = 0.002% T HB2 HIS+ 14 - HA SER 85 17.08 +/- 3.90 0.130% * 0.1500% (0.30 1.0 10.00 0.02 0.02) = 0.002% HB2 LYS+ 108 - HA GLU- 56 16.67 +/- 5.38 0.393% * 0.0494% (0.99 1.0 1.00 0.02 0.02) = 0.002% T HB3 GLU- 109 - HA GLU- 64 19.72 +/- 4.70 0.163% * 0.1079% (0.22 1.0 10.00 0.02 0.02) = 0.002% HG3 PRO 104 - HA GLU- 64 15.43 +/- 6.19 0.485% * 0.0314% (0.63 1.0 1.00 0.02 0.02) = 0.001% HB2 PRO 86 - HA ARG+ 84 7.54 +/- 1.17 1.003% * 0.0146% (0.30 1.0 1.00 0.02 0.02) = 0.001% T HB3 GLU- 56 - HA GLU- 75 23.43 +/- 3.86 0.037% * 0.3812% (0.77 1.0 10.00 0.02 0.02) = 0.001% T HB2 HIS+ 14 - HA GLU- 56 19.02 +/- 3.94 0.081% * 0.1689% (0.34 1.0 10.00 0.02 0.02) = 0.001% HG3 PRO 116 - HA GLU- 56 16.16 +/- 9.00 1.778% * 0.0076% (0.15 1.0 1.00 0.02 0.02) = 0.001% T HB3 GLU- 109 - HA SER 85 23.81 +/- 7.50 0.119% * 0.1097% (0.22 1.0 10.00 0.02 0.02) = 0.001% T HB2 GLU- 18 - HA GLU- 10 12.33 +/- 3.72 0.583% * 0.0213% (0.04 1.0 10.00 0.02 0.02) = 0.001% T HB3 GLU- 56 - HA LYS+ 108 17.68 +/- 5.00 0.169% * 0.0735% (0.15 1.0 10.00 0.02 0.02) = 0.001% HG2 PRO 112 - HA GLU- 64 15.73 +/- 6.84 0.554% * 0.0214% (0.43 1.0 1.00 0.02 0.02) = 0.001% T HB3 GLU- 56 - HA SER 85 23.79 +/- 3.13 0.031% * 0.3674% (0.74 1.0 10.00 0.02 0.02) = 0.001% T HB2 GLU- 18 - HA ASP- 36 9.01 +/- 1.91 1.063% * 0.0104% (0.02 1.0 10.00 0.02 0.02) = 0.001% T HB2 HIS+ 14 - HA GLU- 107 21.96 +/- 7.30 0.181% * 0.0600% (0.12 1.0 10.00 0.02 0.02) = 0.001% T HB2 LYS+ 108 - HA GLU- 10 20.93 +/- 8.31 0.111% * 0.0853% (0.17 1.0 10.00 0.02 0.02) = 0.001% HG3 PRO 104 - HA GLU- 56 16.29 +/- 4.39 0.258% * 0.0359% (0.72 1.0 1.00 0.02 0.02) = 0.001% T HB3 GLU- 75 - HA GLU- 64 16.71 +/- 2.54 0.126% * 0.0694% (0.14 1.0 10.00 0.02 0.02) = 0.001% T HB2 GLU- 18 - HA GLU- 107 22.25 +/- 6.89 0.198% * 0.0439% (0.09 1.0 10.00 0.02 0.02) = 0.001% T HB3 GLU- 75 - HA SER 85 16.10 +/- 2.16 0.111% * 0.0706% (0.14 1.0 10.00 0.02 0.02) = 0.001% T HB2 GLU- 18 - HA GLU- 56 20.18 +/- 3.12 0.063% * 0.1234% (0.25 1.0 10.00 0.02 0.02) = 0.001% HB2 LYS+ 108 - HA GLU- 64 17.88 +/- 4.83 0.168% * 0.0432% (0.87 1.0 1.00 0.02 0.02) = 0.001% HB VAL 73 - HA GLU- 64 12.19 +/- 2.07 0.244% * 0.0280% (0.56 1.0 1.00 0.02 0.02) = 0.001% T HB VAL 13 - HA GLU- 10 9.80 +/- 1.51 0.453% * 0.0150% (0.03 1.0 10.00 0.02 0.02) = 0.001% T HB2 GLU- 18 - HA GLU- 75 18.80 +/- 1.69 0.056% * 0.1138% (0.23 1.0 10.00 0.02 0.02) = 0.001% T HB2 GLU- 18 - HA LYS+ 108 21.64 +/- 7.58 0.268% * 0.0219% (0.04 1.0 10.00 0.02 0.02) = 0.001% HG3 PRO 112 - HA GLU- 107 10.64 +/- 3.45 1.152% * 0.0049% (0.10 1.0 1.00 0.02 0.02) = 0.000% T HB2 HIS+ 14 - HA LYS+ 108 20.94 +/- 7.31 0.187% * 0.0300% (0.06 1.0 10.00 0.02 0.02) = 0.000% T HB3 GLU- 109 - HA ARG+ 84 23.94 +/- 6.96 0.147% * 0.0378% (0.08 1.0 10.00 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA ARG+ 84 13.01 +/- 1.96 0.226% * 0.0244% (0.05 1.0 10.00 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 107 10.65 +/- 2.89 0.612% * 0.0087% (0.18 1.0 1.00 0.02 0.02) = 0.000% T HB3 GLU- 56 - HA GLU- 10 20.92 +/- 5.21 0.071% * 0.0714% (0.14 1.0 10.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA SER 85 21.82 +/- 7.40 0.111% * 0.0439% (0.88 1.0 1.00 0.02 0.02) = 0.000% T HB3 GLU- 56 - HA ARG+ 84 22.74 +/- 3.02 0.036% * 0.1268% (0.26 1.0 10.00 0.02 0.02) = 0.000% HB3 MET 118 - HA GLU- 56 20.28 +/- 8.87 0.263% * 0.0169% (0.34 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 112 - HA GLU- 64 16.27 +/- 6.86 0.363% * 0.0120% (0.24 1.0 1.00 0.02 0.02) = 0.000% T HB2 GLU- 18 - HA GLU- 64 21.84 +/- 2.05 0.039% * 0.1079% (0.22 1.0 10.00 0.02 0.02) = 0.000% T HB2 HIS+ 14 - HA ARG+ 84 17.79 +/- 2.80 0.076% * 0.0518% (0.10 1.0 10.00 0.02 0.02) = 0.000% T HB2 HIS+ 14 - HA GLU- 64 25.53 +/- 3.34 0.026% * 0.1476% (0.30 1.0 10.00 0.02 0.02) = 0.000% T HB3 GLU- 109 - HA GLU- 10 21.57 +/- 8.45 0.175% * 0.0213% (0.04 1.0 10.00 0.02 0.02) = 0.000% T HB3 GLU- 109 - HA GLU- 75 26.60 +/- 4.96 0.032% * 0.1138% (0.23 1.0 10.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA GLU- 107 11.53 +/- 1.28 0.257% * 0.0128% (0.26 1.0 1.00 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA GLU- 56 23.84 +/- 3.87 0.037% * 0.0794% (0.16 1.0 10.00 0.02 0.02) = 0.000% T HB VAL 13 - HA LYS+ 108 20.63 +/- 6.90 0.183% * 0.0154% (0.03 1.0 10.00 0.02 0.02) = 0.000% HG3 PRO 112 - HA LYS+ 108 9.54 +/- 2.55 1.106% * 0.0024% (0.05 1.0 1.00 0.02 0.02) = 0.000% T HB2 HIS+ 14 - HA GLU- 75 27.79 +/- 2.44 0.017% * 0.1557% (0.31 1.0 10.00 0.02 0.02) = 0.000% HG3 PRO 112 - HA GLU- 10 21.21 +/- 8.91 1.071% * 0.0024% (0.05 1.0 1.00 0.02 0.02) = 0.000% T HB VAL 13 - HA GLU- 107 21.74 +/- 6.28 0.082% * 0.0308% (0.06 1.0 10.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA GLU- 10 23.99 +/- 8.34 0.382% * 0.0062% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HA GLU- 56 20.60 +/- 3.40 0.066% * 0.0320% (0.65 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 118 - HA SER 85 25.62 +/-11.20 0.129% * 0.0150% (0.30 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HA ASP- 36 24.66 +/- 8.40 0.907% * 0.0021% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 86 - HA GLU- 75 20.72 +/- 1.34 0.040% * 0.0440% (0.89 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HA SER 85 18.67 +/- 1.87 0.060% * 0.0285% (0.57 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 86 - HA GLU- 56 23.90 +/- 3.56 0.035% * 0.0478% (0.96 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 86 - HA GLU- 107 23.40 +/- 6.95 0.098% * 0.0170% (0.34 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 116 - HA SER 85 23.94 +/-10.08 0.244% * 0.0068% (0.14 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA SER 85 24.55 +/- 5.49 0.052% * 0.0319% (0.64 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA ARG+ 84 21.81 +/- 6.88 0.105% * 0.0151% (0.31 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA LYS+ 108 12.51 +/- 2.14 0.229% * 0.0064% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA GLU- 75 24.42 +/- 3.81 0.032% * 0.0455% (0.92 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HA SER 85 22.36 +/- 6.54 0.063% * 0.0218% (0.44 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 116 - HA GLU- 64 18.61 +/- 6.94 0.195% * 0.0067% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB VAL 13 - HA GLU- 56 19.22 +/- 5.63 0.127% * 0.0087% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 86 - HA GLU- 64 25.67 +/- 3.21 0.025% * 0.0418% (0.84 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 118 - HA GLU- 64 23.55 +/- 6.43 0.065% * 0.0148% (0.30 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA GLU- 75 23.73 +/- 2.99 0.029% * 0.0331% (0.67 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HA ARG+ 84 16.33 +/- 1.60 0.090% * 0.0098% (0.20 1.0 1.00 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA GLU- 107 25.16 +/- 4.35 0.031% * 0.0282% (0.06 1.0 10.00 0.02 0.02) = 0.000% HB2 PRO 86 - HA ASP- 36 13.62 +/- 2.80 0.218% * 0.0040% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 118 - HA GLU- 107 19.39 +/- 5.73 0.140% * 0.0060% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 86 - HA LYS+ 108 23.03 +/- 7.20 0.090% * 0.0085% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB VAL 13 - HA SER 85 18.64 +/- 3.55 0.096% * 0.0077% (0.16 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 75 23.64 +/- 4.63 0.033% * 0.0226% (0.46 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 112 - HA SER 85 22.78 +/- 6.34 0.059% * 0.0122% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HA GLU- 107 20.62 +/- 4.15 0.062% * 0.0114% (0.23 1.0 1.00 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA ASP- 36 16.02 +/- 2.05 0.099% * 0.0067% (0.01 1.0 10.00 0.02 0.02) = 0.000% HG3 PRO 112 - HA ASP- 36 25.23 +/- 8.46 0.545% * 0.0012% (0.02 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 116 - HA GLU- 107 15.96 +/- 4.23 0.228% * 0.0027% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 118 - HA LYS+ 108 18.24 +/- 5.40 0.205% * 0.0030% (0.06 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HA ARG+ 84 21.82 +/- 6.15 0.070% * 0.0075% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HA LYS+ 108 21.45 +/- 4.52 0.089% * 0.0057% (0.11 1.0 1.00 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA LYS+ 108 25.57 +/- 4.79 0.033% * 0.0141% (0.03 1.0 10.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA ARG+ 84 24.37 +/- 4.55 0.042% * 0.0110% (0.22 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 116 - HA LYS+ 108 15.03 +/- 4.15 0.330% * 0.0014% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 118 - HA ARG+ 84 25.54 +/- 9.77 0.076% * 0.0052% (0.10 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 112 - HA GLU- 75 24.07 +/- 4.34 0.029% * 0.0127% (0.26 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 116 - HA ARG+ 84 23.55 +/- 8.78 0.129% * 0.0023% (0.05 1.0 1.00 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA GLU- 10 26.21 +/- 2.43 0.020% * 0.0137% (0.03 1.0 10.00 0.02 0.02) = 0.000% HB3 MET 118 - HA GLU- 75 29.97 +/- 5.27 0.018% * 0.0156% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA ASP- 36 26.41 +/- 7.52 0.062% * 0.0042% (0.08 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 112 - HA ARG+ 84 22.30 +/- 5.89 0.060% * 0.0042% (0.09 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 116 - HA GLU- 75 26.00 +/- 5.60 0.029% * 0.0070% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB VAL 13 - HA GLU- 64 26.08 +/- 4.67 0.027% * 0.0076% (0.15 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 116 - HA GLU- 10 23.90 +/- 9.54 0.150% * 0.0013% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB VAL 13 - HA ARG+ 84 19.35 +/- 2.42 0.059% * 0.0027% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 56 - HA ASP- 36 24.72 +/- 4.48 0.045% * 0.0035% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 118 - HA ASP- 36 26.77 +/-10.98 0.104% * 0.0014% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 118 - HA GLU- 10 26.01 +/- 9.06 0.046% * 0.0029% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB2 HIS+ 14 - HA ASP- 36 19.06 +/- 3.61 0.089% * 0.0014% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB VAL 13 - HA GLU- 75 29.08 +/- 2.73 0.015% * 0.0080% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HA GLU- 10 26.40 +/- 3.45 0.021% * 0.0055% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HA ASP- 36 20.79 +/- 1.51 0.039% * 0.0027% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 109 - HA ASP- 36 28.08 +/- 7.55 0.090% * 0.0010% (0.02 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 116 - HA ASP- 36 25.29 +/-10.05 0.102% * 0.0006% (0.01 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA ASP- 36 29.87 +/- 4.44 0.016% * 0.0030% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB VAL 13 - HA ASP- 36 21.01 +/- 3.63 0.048% * 0.0007% (0.01 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 4166 (4.28, 2.34, 36.71 ppm): 36 chemical-shift based assignments, quality = 0.827, support = 3.86, residual support = 35.6: * O HA GLU- 56 - HG3 GLU- 56 2.95 +/- 0.61 48.958% * 98.0946% (0.83 10.0 3.87 35.65) = 99.782% kept HB3 SER 49 - HG3 GLU- 50 4.76 +/- 1.18 21.478% * 0.4256% (0.03 1.0 2.80 26.71) = 0.190% kept HA PRO 52 - HG3 GLU- 56 9.19 +/- 1.90 4.131% * 0.1121% (0.95 1.0 0.02 0.02) = 0.010% HA VAL 122 - HG3 GLU- 56 19.85 +/- 9.02 1.983% * 0.1091% (0.92 1.0 0.02 0.02) = 0.004% HA PRO 52 - HG3 GLU- 50 7.58 +/- 1.10 4.017% * 0.0177% (0.15 1.0 0.02 0.19) = 0.001% HA GLU- 107 - HG3 GLU- 56 16.95 +/- 5.68 1.590% * 0.0424% (0.36 1.0 0.02 0.02) = 0.001% HB3 CYS 121 - HG3 GLU- 56 20.66 +/- 8.90 0.666% * 0.0864% (0.73 1.0 0.02 0.02) = 0.001% HA GLU- 64 - HG3 GLU- 56 14.00 +/- 3.02 0.692% * 0.0821% (0.69 1.0 0.02 0.02) = 0.001% HA CYS 121 - HG3 GLU- 56 21.15 +/- 8.78 0.823% * 0.0686% (0.58 1.0 0.02 0.02) = 0.001% HA THR 106 - HG3 GLU- 56 16.83 +/- 4.78 0.683% * 0.0732% (0.62 1.0 0.02 0.02) = 0.001% HA ASN 119 - HG3 GLU- 56 20.70 +/- 8.95 0.940% * 0.0424% (0.36 1.0 0.02 0.02) = 0.001% HA GLU- 56 - HG3 GLU- 50 11.98 +/- 2.86 1.956% * 0.0155% (0.13 1.0 0.02 0.02) = 0.001% HB3 SER 49 - HG3 GLU- 56 13.58 +/- 3.42 1.348% * 0.0193% (0.16 1.0 0.02 0.02) = 0.001% HA VAL 122 - HG3 GLU- 50 21.29 +/- 8.41 1.413% * 0.0172% (0.15 1.0 0.02 0.02) = 0.001% HA VAL 94 - HG3 GLU- 56 21.58 +/- 3.07 0.190% * 0.1128% (0.95 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HG3 GLU- 56 22.81 +/- 2.93 0.142% * 0.1121% (0.95 1.0 0.02 0.02) = 0.000% HA LEU 90 - HG3 GLU- 56 25.25 +/- 4.47 0.140% * 0.1044% (0.88 1.0 0.02 0.02) = 0.000% HA VAL 94 - HG3 GLU- 50 13.22 +/- 2.14 0.815% * 0.0178% (0.15 1.0 0.02 0.02) = 0.000% HA SER 85 - HG3 GLU- 56 23.76 +/- 2.84 0.121% * 0.1121% (0.95 1.0 0.02 0.02) = 0.000% HB3 CYS 121 - HG3 GLU- 50 21.85 +/- 8.53 0.969% * 0.0137% (0.12 1.0 0.02 0.02) = 0.000% HA ALA 11 - HG3 GLU- 56 19.93 +/- 4.45 0.374% * 0.0314% (0.27 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HG3 GLU- 50 14.69 +/- 2.64 0.646% * 0.0177% (0.15 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HG3 GLU- 56 23.73 +/- 3.51 0.126% * 0.0777% (0.66 1.0 0.02 0.02) = 0.000% HA SER 85 - HG3 GLU- 50 16.28 +/- 3.07 0.478% * 0.0177% (0.15 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HG3 GLU- 50 15.23 +/- 2.16 0.593% * 0.0130% (0.11 1.0 0.02 0.02) = 0.000% HA CYS 121 - HG3 GLU- 50 22.30 +/- 8.04 0.638% * 0.0108% (0.09 1.0 0.02 0.02) = 0.000% HA ASP- 36 - HG3 GLU- 56 24.95 +/- 4.20 0.149% * 0.0424% (0.36 1.0 0.02 0.02) = 0.000% HA LEU 90 - HG3 GLU- 50 16.94 +/- 2.57 0.355% * 0.0165% (0.14 1.0 0.02 0.02) = 0.000% HA ALA 11 - HG3 GLU- 50 13.78 +/- 3.68 1.089% * 0.0050% (0.04 1.0 0.02 0.02) = 0.000% HA ASN 76 - HG3 GLU- 56 23.44 +/- 3.34 0.129% * 0.0386% (0.33 1.0 0.02 0.02) = 0.000% HA THR 106 - HG3 GLU- 50 19.20 +/- 4.70 0.351% * 0.0116% (0.10 1.0 0.02 0.02) = 0.000% HA ASP- 36 - HG3 GLU- 50 14.96 +/- 2.16 0.572% * 0.0067% (0.06 1.0 0.02 0.02) = 0.000% HA ASN 119 - HG3 GLU- 50 21.69 +/- 7.79 0.532% * 0.0067% (0.06 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HG3 GLU- 50 19.48 +/- 2.21 0.252% * 0.0123% (0.10 1.0 0.02 0.02) = 0.000% HA GLU- 107 - HG3 GLU- 50 18.44 +/- 5.25 0.350% * 0.0067% (0.06 1.0 0.02 0.02) = 0.000% HA ASN 76 - HG3 GLU- 50 18.20 +/- 2.24 0.311% * 0.0061% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 4167 (2.34, 2.34, 36.71 ppm): 2 diagonal assignments: * HG3 GLU- 56 - HG3 GLU- 56 (0.94) kept HG3 GLU- 50 - HG3 GLU- 50 (0.06) kept Peak 4168 (0.89, 3.70, 29.49 ppm): 10 chemical-shift based assignments, quality = 0.453, support = 1.07, residual support = 10.2: QG1 VAL 47 - HB2 TRP 51 3.05 +/- 0.82 73.866% * 89.0424% (0.45 1.08 10.28) = 99.518% kept HG3 LYS+ 117 - HB2 TRP 51 17.91 +/- 7.10 7.875% * 1.3617% (0.37 0.02 0.02) = 0.162% kept QD1 LEU 67 - HB2 TRP 51 8.72 +/- 1.79 4.939% * 1.5150% (0.42 0.02 0.02) = 0.113% kept QG2 VAL 125 - HB2 TRP 51 19.67 +/- 7.65 2.458% * 1.5150% (0.42 0.02 0.02) = 0.056% QG1 VAL 80 - HB2 TRP 51 11.82 +/- 1.18 1.770% * 1.9648% (0.54 0.02 0.02) = 0.053% QG2 VAL 40 - HB2 TRP 51 12.67 +/- 0.83 1.385% * 1.7779% (0.49 0.02 0.02) = 0.037% QG2 ILE 100 - HB2 TRP 51 9.11 +/- 2.05 4.615% * 0.3923% (0.11 0.02 0.57) = 0.027% QG2 VAL 87 - HB2 TRP 51 15.87 +/- 1.93 0.791% * 1.7779% (0.49 0.02 0.02) = 0.021% QD1 LEU 90 - HB2 TRP 51 16.63 +/- 3.34 1.172% * 0.3472% (0.10 0.02 0.02) = 0.006% QG2 VAL 80 - HB2 TRP 51 13.79 +/- 1.17 1.129% * 0.3059% (0.08 0.02 0.02) = 0.005% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 4169 (3.71, 0.83, 15.60 ppm): 6 chemical-shift based assignments, quality = 0.847, support = 4.7, residual support = 28.1: * HB2 TRP 51 - QD1 ILE 29 3.20 +/- 0.93 92.267% * 92.3405% (0.85 4.71 28.20) = 99.739% kept HB2 TRP 51 - QG1 VAL 13 13.60 +/- 3.73 3.440% * 5.9321% (0.84 0.31 0.02) = 0.239% kept HB3 SER 69 - QD1 ILE 29 13.60 +/- 1.06 1.857% * 0.4509% (0.97 0.02 0.02) = 0.010% HA LYS+ 81 - QD1 ILE 29 15.02 +/- 0.79 1.336% * 0.4172% (0.90 0.02 0.02) = 0.007% HA LYS+ 81 - QG1 VAL 13 19.50 +/- 1.72 0.626% * 0.4130% (0.89 0.02 0.02) = 0.003% HB3 SER 69 - QG1 VAL 13 21.95 +/- 3.18 0.475% * 0.4464% (0.96 0.02 0.02) = 0.002% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 4170 (4.34, 4.36, 56.50 ppm): 2 diagonal assignments: * HA TRP 51 - HA TRP 51 (0.13) kept HA LYS+ 60 - HA LYS+ 60 (0.11) kept Peak 4172 (1.84, 4.36, 56.43 ppm): 24 chemical-shift based assignments, quality = 0.674, support = 4.1, residual support = 51.6: O T HB3 LYS+ 60 - HA LYS+ 60 2.60 +/- 0.17 54.453% * 45.1184% (0.67 10.0 10.00 4.39 58.44) = 84.688% kept T HB2 PRO 59 - HA LYS+ 60 5.25 +/- 0.67 8.598% * 48.8762% (0.72 1.0 10.00 2.52 14.11) = 14.486% kept HD2 PRO 59 - HA LYS+ 60 5.46 +/- 0.63 6.671% * 2.8944% (0.37 1.0 1.00 2.29 14.11) = 0.666% kept T HB2 PRO 104 - HA LYS+ 60 17.14 +/- 6.19 4.767% * 0.4092% (0.61 1.0 10.00 0.02 0.02) = 0.067% T HB2 PRO 59 - HA TRP 51 10.79 +/- 1.91 1.991% * 0.4671% (0.69 1.0 10.00 0.02 3.22) = 0.032% T HB2 LYS+ 66 - HA TRP 51 13.58 +/- 2.24 1.070% * 0.5373% (0.80 1.0 10.00 0.02 0.02) = 0.020% T HB2 LYS+ 66 - HA LYS+ 60 12.95 +/- 2.08 0.662% * 0.5622% (0.83 1.0 10.00 0.02 0.02) = 0.013% T HB3 LYS+ 60 - HA TRP 51 12.95 +/- 1.07 0.501% * 0.4312% (0.64 1.0 10.00 0.02 0.02) = 0.007% T HB2 PRO 104 - HA TRP 51 16.74 +/- 4.14 0.511% * 0.3910% (0.58 1.0 10.00 0.02 0.02) = 0.007% HD3 LYS+ 117 - HA LYS+ 60 18.47 +/- 8.83 6.650% * 0.0232% (0.34 1.0 1.00 0.02 0.02) = 0.005% HD2 PRO 59 - HA TRP 51 7.97 +/- 1.18 2.401% * 0.0241% (0.36 1.0 1.00 0.02 3.22) = 0.002% HG3 LYS+ 108 - HA TRP 51 15.27 +/- 5.69 2.768% * 0.0202% (0.30 1.0 1.00 0.02 0.02) = 0.002% HG3 LYS+ 108 - HA LYS+ 60 19.08 +/- 6.02 1.872% * 0.0211% (0.31 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 112 - HA TRP 51 13.26 +/- 6.04 3.859% * 0.0086% (0.13 1.0 1.00 0.02 0.10) = 0.001% HD3 LYS+ 117 - HA TRP 51 18.09 +/- 6.99 0.869% * 0.0221% (0.33 1.0 1.00 0.02 0.02) = 0.001% HB VAL 94 - HA TRP 51 13.70 +/- 2.00 0.451% * 0.0262% (0.39 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 72 - HA TRP 51 19.91 +/- 1.89 0.139% * 0.0412% (0.61 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 109 - HA TRP 51 16.27 +/- 3.48 0.504% * 0.0094% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 72 - HA LYS+ 60 22.10 +/- 2.26 0.109% * 0.0431% (0.64 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HA LYS+ 60 16.46 +/- 6.34 0.488% * 0.0090% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 109 - HA LYS+ 60 19.28 +/- 5.18 0.385% * 0.0099% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB VAL 94 - HA LYS+ 60 23.34 +/- 1.80 0.082% * 0.0274% (0.41 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 72 - HA TRP 51 22.05 +/- 2.49 0.115% * 0.0134% (0.20 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 72 - HA LYS+ 60 23.71 +/- 2.50 0.087% * 0.0141% (0.21 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 4173 (4.93, 1.33, 30.88 ppm): 3 chemical-shift based assignments, quality = 0.417, support = 2.69, residual support = 14.4: * HA HIS+ 98 - HB2 ARG+ 22 3.73 +/- 2.44 65.799% * 34.6448% (0.28 2.81 17.30) = 51.172% kept HA ILE 101 - HB2 ARG+ 22 6.18 +/- 1.98 33.625% * 64.6772% (0.56 2.58 11.27) = 48.819% kept HA ALA 33 - HB2 ARG+ 22 16.10 +/- 1.13 0.576% * 0.6779% (0.76 0.02 0.02) = 0.009% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 4174 (4.93, 1.22, 30.87 ppm): 3 chemical-shift based assignments, quality = 0.633, support = 2.77, residual support = 14.5: * HA HIS+ 98 - HB3 ARG+ 22 4.28 +/- 1.51 62.122% * 40.2708% (0.49 2.91 17.30) = 53.181% kept HA ILE 101 - HB3 ARG+ 22 5.38 +/- 1.80 37.202% * 59.1917% (0.80 2.60 11.27) = 46.811% kept HA ALA 33 - HB3 ARG+ 22 16.51 +/- 1.32 0.675% * 0.5375% (0.94 0.02 0.02) = 0.008% Distance limit 4.66 A violated in 0 structures by 0.01 A, kept. Peak 4175 (5.19, 5.19, 54.16 ppm): 1 diagonal assignment: * HA ARG+ 22 - HA ARG+ 22 (0.98) kept Peak 4176 (5.40, 5.19, 54.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 4177 (5.97, 5.19, 54.16 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 2.0, residual support = 4.0: * T HA ASP- 28 - HA ARG+ 22 4.02 +/- 1.33 100.000% *100.0000% (0.69 10.00 2.00 4.00) = 100.000% kept Distance limit 3.78 A violated in 2 structures by 0.67 A, kept. Peak 4178 (8.97, 5.19, 54.16 ppm): 6 chemical-shift based assignments, quality = 0.281, support = 5.43, residual support = 111.6: * O HN ARG+ 22 - HA ARG+ 22 2.82 +/- 0.05 73.358% * 82.1974% (0.28 10.0 5.51 114.41) = 97.186% kept HN PHE 21 - HA ARG+ 22 4.79 +/- 0.17 15.210% * 7.6131% (0.15 1.0 3.34 19.07) = 1.866% kept HN MET 97 - HA ARG+ 22 7.11 +/- 1.29 6.003% * 9.6276% (0.87 1.0 0.75 0.20) = 0.931% kept HN LEU 17 - HA ARG+ 22 10.90 +/- 1.90 2.359% * 0.2031% (0.69 1.0 0.02 0.02) = 0.008% HN ILE 19 - HA ARG+ 22 10.49 +/- 0.68 1.513% * 0.2930% (0.99 1.0 0.02 0.02) = 0.007% HN THR 96 - HA ARG+ 22 10.71 +/- 1.33 1.557% * 0.0658% (0.22 1.0 0.02 0.11) = 0.002% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 4179 (9.32, 5.19, 54.16 ppm): 1 chemical-shift based assignment, quality = 0.309, support = 4.54, residual support = 13.4: HN ILE 29 - HA ARG+ 22 5.29 +/- 1.40 100.000% *100.0000% (0.31 4.54 13.37) = 100.000% kept Reference assignment not found: HN LEU 23 - HA ARG+ 22 Distance limit 3.43 A violated in 13 structures by 1.93 A, kept. Peak 4180 (8.51, 5.19, 54.16 ppm): 2 chemical-shift based assignments, quality = 0.28, support = 0.02, residual support = 0.02: HN GLU- 10 - HA ARG+ 22 15.01 +/- 4.90 44.116% * 63.2846% (0.34 0.02 0.02) = 57.639% kept HN GLU- 18 - HA ARG+ 22 12.95 +/- 1.00 55.884% * 36.7154% (0.20 0.02 0.02) = 42.361% kept Distance limit 4.44 A violated in 19 structures by 6.86 A, eliminated. Peak unassigned. Peak 4182 (1.32, 1.32, 30.88 ppm): 1 diagonal assignment: * HB2 ARG+ 22 - HB2 ARG+ 22 (0.80) kept Peak 4183 (1.22, 1.33, 30.88 ppm): 3 chemical-shift based assignments, quality = 0.864, support = 4.4, residual support = 114.4: O T HB3 ARG+ 22 - HB2 ARG+ 22 1.75 +/- 0.00 97.802% * 99.8014% (0.86 10.0 10.00 4.40 114.41) = 99.998% kept HG12 ILE 100 - HB2 ARG+ 22 8.90 +/- 1.79 1.343% * 0.1151% (1.00 1.0 1.00 0.02 0.13) = 0.002% HB2 LEU 67 - HB2 ARG+ 22 9.52 +/- 2.04 0.855% * 0.0835% (0.72 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 4184 (0.69, 1.33, 30.88 ppm): 10 chemical-shift based assignments, quality = 0.919, support = 2.45, residual support = 10.4: QG2 ILE 101 - HB2 ARG+ 22 4.72 +/- 1.14 37.872% * 76.7969% (0.94 2.61 11.27) = 92.339% kept QG2 THR 96 - HB2 ARG+ 22 7.39 +/- 2.00 18.453% * 10.2876% (0.68 0.48 0.11) = 6.027% kept QD1 ILE 19 - HB2 ARG+ 22 11.09 +/- 0.37 3.217% * 9.6447% (0.96 0.32 0.02) = 0.985% kept QG2 ILE 68 - HB2 ARG+ 22 7.90 +/- 2.00 14.088% * 0.5774% (0.92 0.02 0.02) = 0.258% kept QG1 VAL 65 - HB2 ARG+ 22 10.04 +/- 2.39 10.169% * 0.5425% (0.86 0.02 0.02) = 0.175% kept QG2 VAL 94 - HB2 ARG+ 22 10.74 +/- 2.27 5.163% * 0.5774% (0.92 0.02 0.02) = 0.095% HG12 ILE 19 - HB2 ARG+ 22 12.36 +/- 0.55 2.334% * 0.5609% (0.89 0.02 0.02) = 0.042% QG2 ILE 48 - HB2 ARG+ 22 13.27 +/- 0.89 1.939% * 0.6162% (0.98 0.02 0.02) = 0.038% QG1 VAL 62 - HB2 ARG+ 22 13.44 +/- 2.74 3.066% * 0.2571% (0.41 0.02 0.02) = 0.025% HG LEU 74 - HB2 ARG+ 22 11.57 +/- 1.91 3.698% * 0.1392% (0.22 0.02 0.02) = 0.016% Distance limit 4.40 A violated in 0 structures by 0.23 A, kept. Peak 4185 (1.32, 1.22, 30.87 ppm): 4 chemical-shift based assignments, quality = 0.964, support = 4.4, residual support = 114.4: O T HB2 ARG+ 22 - HB3 ARG+ 22 1.75 +/- 0.00 98.338% * 99.8452% (0.96 10.0 10.00 4.40 114.41) = 99.999% kept QG2 THR 46 - HB3 ARG+ 22 11.48 +/- 0.75 0.366% * 0.0979% (0.94 1.0 1.00 0.02 0.02) = 0.000% QB ALA 103 - HB3 ARG+ 22 9.23 +/- 1.49 0.904% * 0.0388% (0.37 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 55 - HB3 ARG+ 22 12.63 +/- 2.93 0.393% * 0.0181% (0.17 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 4186 (1.22, 1.22, 30.87 ppm): 1 diagonal assignment: * HB3 ARG+ 22 - HB3 ARG+ 22 (0.99) kept Peak 4187 (0.69, 1.22, 30.87 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 2.48, residual support = 10.5: QG2 ILE 101 - HB3 ARG+ 22 3.93 +/- 1.03 50.602% * 71.5294% (0.94 2.60 11.27) = 93.479% kept QG2 THR 96 - HB3 ARG+ 22 7.82 +/- 1.65 13.159% * 16.3750% (0.69 0.81 0.11) = 5.565% kept QD1 ILE 19 - HB3 ARG+ 22 11.48 +/- 0.77 2.314% * 9.0325% (0.96 0.32 0.02) = 0.540% kept QG1 VAL 65 - HB3 ARG+ 22 9.85 +/- 2.51 12.251% * 0.5081% (0.87 0.02 0.02) = 0.161% kept QG2 ILE 68 - HB3 ARG+ 22 8.07 +/- 1.41 9.345% * 0.5407% (0.92 0.02 0.02) = 0.130% kept QG2 VAL 94 - HB3 ARG+ 22 11.09 +/- 2.32 3.543% * 0.5407% (0.92 0.02 0.02) = 0.049% QG2 ILE 48 - HB3 ARG+ 22 13.07 +/- 1.13 1.857% * 0.5770% (0.98 0.02 0.02) = 0.028% HG12 ILE 19 - HB3 ARG+ 22 12.78 +/- 0.83 1.664% * 0.5253% (0.90 0.02 0.02) = 0.023% QG1 VAL 62 - HB3 ARG+ 22 13.27 +/- 2.74 2.530% * 0.2408% (0.41 0.02 0.02) = 0.016% HG LEU 74 - HB3 ARG+ 22 11.89 +/- 1.50 2.734% * 0.1304% (0.22 0.02 0.02) = 0.009% Distance limit 4.21 A violated in 0 structures by 0.08 A, kept. Peak 4188 (6.75, 1.37, 26.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 4189 (6.75, 1.65, 26.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 4190 (5.20, 1.43, 26.34 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 5.91, residual support = 114.4: * O HA ARG+ 22 - HG3 ARG+ 22 3.28 +/- 0.62 100.000% *100.0000% (0.84 10.0 5.91 114.41) = 100.000% kept Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 4191 (8.97, 1.43, 26.34 ppm): 6 chemical-shift based assignments, quality = 0.31, support = 5.19, residual support = 101.0: * HN ARG+ 22 - HG3 ARG+ 22 3.87 +/- 0.68 61.347% * 57.3656% (0.28 5.71 114.41) = 87.329% kept HN MET 97 - HG3 ARG+ 22 7.54 +/- 1.65 11.180% * 23.5413% (0.87 0.75 0.20) = 6.531% kept HN PHE 21 - HG3 ARG+ 22 6.79 +/- 1.40 15.677% * 15.0399% (0.15 2.70 19.07) = 5.851% kept HN ILE 19 - HG3 ARG+ 22 12.19 +/- 1.79 2.396% * 3.3957% (0.99 0.09 0.02) = 0.202% kept HN LEU 17 - HG3 ARG+ 22 13.01 +/- 2.64 5.957% * 0.4966% (0.69 0.02 0.02) = 0.073% HN THR 96 - HG3 ARG+ 22 10.96 +/- 1.90 3.444% * 0.1609% (0.22 0.02 0.11) = 0.014% Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 4192 (1.33, 1.43, 26.34 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 6.13, residual support = 114.4: * O HB2 ARG+ 22 - HG3 ARG+ 22 2.66 +/- 0.23 94.776% * 99.8975% (1.00 10.0 6.13 114.41) = 99.998% kept QG2 THR 46 - HG3 ARG+ 22 12.10 +/- 0.79 1.172% * 0.0802% (0.80 1.0 0.02 0.02) = 0.001% QB ALA 103 - HG3 ARG+ 22 9.89 +/- 2.08 4.052% * 0.0223% (0.22 1.0 0.02 0.02) = 0.001% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 4193 (3.30, 1.43, 26.66 ppm): 4 chemical-shift based assignments, quality = 0.154, support = 4.43, residual support = 114.4: O HD3 ARG+ 22 - HG3 ARG+ 22 2.81 +/- 0.22 97.559% * 99.7696% (0.15 10.0 4.43 114.41) = 99.998% kept HD2 PRO 52 - HG3 ARG+ 22 12.00 +/- 2.06 1.622% * 0.1140% (0.18 1.0 0.02 0.02) = 0.002% HE3 LYS+ 63 - HG3 ARG+ 22 20.40 +/- 2.64 0.323% * 0.0724% (0.11 1.0 0.02 0.02) = 0.000% HD3 ARG+ 53 - HG3 ARG+ 22 18.05 +/- 2.49 0.496% * 0.0439% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 4194 (6.97, 1.43, 26.34 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 0.02, residual support = 0.02: HD22 ASN 57 - HG3 ARG+ 22 17.16 +/- 3.32 100.000% *100.0000% (0.95 0.02 0.02) = 100.000% kept Distance limit 5.03 A violated in 20 structures by 12.13 A, eliminated. Peak unassigned. Peak 4195 (8.97, 1.64, 26.34 ppm): 6 chemical-shift based assignments, quality = 0.331, support = 5.26, residual support = 96.2: * HN ARG+ 22 - HG2 ARG+ 22 3.40 +/- 0.87 63.026% * 47.8132% (0.28 5.90 114.41) = 82.931% kept HN MET 97 - HG2 ARG+ 22 6.97 +/- 2.29 11.277% * 32.7328% (0.87 1.29 0.20) = 10.158% kept HN PHE 21 - HG2 ARG+ 22 6.38 +/- 1.22 14.985% * 16.1838% (0.15 3.60 19.07) = 6.674% kept HN ILE 19 - HG2 ARG+ 22 11.68 +/- 1.68 2.146% * 2.7398% (0.99 0.09 0.02) = 0.162% kept HN LEU 17 - HG2 ARG+ 22 12.62 +/- 2.67 5.971% * 0.4006% (0.69 0.02 0.02) = 0.066% HN THR 96 - HG2 ARG+ 22 10.52 +/- 2.41 2.595% * 0.1299% (0.22 0.02 0.11) = 0.009% Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 4196 (6.97, 1.64, 26.34 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 0.02, residual support = 0.02: HD22 ASN 57 - HG2 ARG+ 22 17.00 +/- 3.27 100.000% *100.0000% (0.95 0.02 0.02) = 100.000% kept Distance limit 4.98 A violated in 20 structures by 12.02 A, eliminated. Peak unassigned. Peak 4197 (9.31, 1.64, 26.34 ppm): 2 chemical-shift based assignments, quality = 0.531, support = 5.76, residual support = 40.4: * HN LEU 23 - HG2 ARG+ 22 4.75 +/- 0.68 70.423% * 51.7390% (0.41 6.79 50.95) = 71.851% kept HN ILE 29 - HG2 ARG+ 22 7.53 +/- 1.86 29.577% * 48.2610% (0.84 3.12 13.37) = 28.149% kept Distance limit 4.94 A violated in 0 structures by 0.09 A, kept. Peak 4198 (9.31, 1.43, 26.34 ppm): 2 chemical-shift based assignments, quality = 0.384, support = 5.24, residual support = 38.2: * HN LEU 23 - HG3 ARG+ 22 4.79 +/- 0.77 71.613% * 43.5139% (0.25 6.31 50.95) = 66.025% kept HN ILE 29 - HG3 ARG+ 22 7.95 +/- 1.95 28.387% * 56.4861% (0.65 3.16 13.37) = 33.975% kept Distance limit 5.49 A violated in 0 structures by 0.03 A, kept. Peak 4199 (5.20, 1.64, 26.34 ppm): 1 chemical-shift based assignment, quality = 0.764, support = 6.33, residual support = 114.4: * O HA ARG+ 22 - HG2 ARG+ 22 3.15 +/- 0.52 100.000% *100.0000% (0.76 10.0 6.33 114.41) = 100.000% kept Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 4200 (1.43, 1.43, 26.34 ppm): 1 diagonal assignment: * HG3 ARG+ 22 - HG3 ARG+ 22 (0.97) kept Peak 4201 (1.65, 1.64, 26.34 ppm): 1 diagonal assignment: * HG2 ARG+ 22 - HG2 ARG+ 22 (0.99) kept Peak 4202 (4.79, 1.62, 28.17 ppm): 8 chemical-shift based assignments, quality = 0.825, support = 5.47, residual support = 152.4: * O HA LEU 23 - HG LEU 23 3.42 +/- 0.47 80.450% * 99.5932% (0.83 10.0 5.47 152.45) = 99.985% kept HA LEU 23 - HB VAL 122 20.19 +/- 6.98 5.616% * 0.0869% (0.72 1.0 0.02 0.02) = 0.006% HA GLU- 18 - HB VAL 122 23.08 +/- 9.83 7.681% * 0.0428% (0.35 1.0 0.02 0.02) = 0.004% HA ASN 15 - HG LEU 23 13.07 +/- 1.96 1.869% * 0.0771% (0.64 1.0 0.02 0.02) = 0.002% HA ASN 15 - HB VAL 122 23.21 +/- 9.04 1.636% * 0.0673% (0.56 1.0 0.02 0.02) = 0.001% HA GLU- 18 - HG LEU 23 12.71 +/- 0.97 1.850% * 0.0490% (0.41 1.0 0.02 0.02) = 0.001% HB THR 39 - HG LEU 23 19.16 +/- 0.82 0.512% * 0.0448% (0.37 1.0 0.02 0.02) = 0.000% HB THR 39 - HB VAL 122 28.96 +/- 8.59 0.386% * 0.0390% (0.32 1.0 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 4203 (5.21, 3.29, 42.19 ppm): 1 chemical-shift based assignment, quality = 0.448, support = 5.46, residual support = 114.4: * HA ARG+ 22 - HD3 ARG+ 22 2.79 +/- 0.64 100.000% *100.0000% (0.45 5.46 114.41) = 100.000% kept Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 4204 (9.32, 3.29, 42.19 ppm): 2 chemical-shift based assignments, quality = 0.308, support = 5.24, residual support = 39.8: * HN LEU 23 - HD3 ARG+ 22 3.64 +/- 0.87 77.429% * 40.7547% (0.20 6.14 50.95) = 70.236% kept HN ILE 29 - HD3 ARG+ 22 7.32 +/- 1.69 22.571% * 59.2453% (0.57 3.12 13.37) = 29.764% kept Distance limit 4.25 A violated in 0 structures by 0.06 A, kept. Peak 4205 (3.29, 3.29, 42.19 ppm): 1 diagonal assignment: * HD3 ARG+ 22 - HD3 ARG+ 22 (1.00) kept Peak 4206 (8.45, 3.29, 42.19 ppm): 6 chemical-shift based assignments, quality = 0.708, support = 0.02, residual support = 0.02: HN LEU 74 - HD3 ARG+ 22 13.50 +/- 1.81 21.288% * 31.7723% (1.00 0.02 0.02) = 36.384% kept HN GLU- 107 - HD3 ARG+ 22 11.38 +/- 4.82 30.960% * 20.5537% (0.65 0.02 0.02) = 34.230% kept HN ARG+ 53 - HD3 ARG+ 22 14.66 +/- 1.99 15.888% * 15.4652% (0.49 0.02 0.02) = 13.217% kept HN GLY 92 - HD3 ARG+ 22 18.08 +/- 3.01 10.608% * 13.0620% (0.41 0.02 0.02) = 7.454% kept HN CYS 123 - HD3 ARG+ 22 22.97 +/- 7.22 6.188% * 14.2445% (0.45 0.02 0.02) = 4.741% kept HN LYS+ 113 - HD3 ARG+ 22 15.97 +/- 4.95 15.068% * 4.9023% (0.15 0.02 0.02) = 3.973% kept Distance limit 4.45 A violated in 18 structures by 4.39 A, eliminated. Peak unassigned. Peak 4207 (3.29, 1.64, 26.34 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.82, residual support = 114.4: * O HD3 ARG+ 22 - HG2 ARG+ 22 2.75 +/- 0.30 97.620% * 99.7216% (1.00 10.0 5.82 114.41) = 99.998% kept HD2 PRO 52 - HG2 ARG+ 22 11.67 +/- 1.81 1.616% * 0.0988% (0.99 1.0 0.02 0.02) = 0.002% HD3 ARG+ 53 - HG2 ARG+ 22 17.82 +/- 2.69 0.454% * 0.0833% (0.84 1.0 0.02 0.02) = 0.000% HE3 LYS+ 63 - HG2 ARG+ 22 20.13 +/- 2.48 0.311% * 0.0962% (0.97 1.0 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 4208 (3.29, 1.43, 26.34 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.43, residual support = 114.4: * O HD3 ARG+ 22 - HG3 ARG+ 22 2.81 +/- 0.22 97.559% * 99.7216% (1.00 10.0 4.43 114.41) = 99.998% kept HD2 PRO 52 - HG3 ARG+ 22 12.00 +/- 2.06 1.622% * 0.0988% (0.99 1.0 0.02 0.02) = 0.002% HD3 ARG+ 53 - HG3 ARG+ 22 18.05 +/- 2.49 0.496% * 0.0833% (0.84 1.0 0.02 0.02) = 0.000% HE3 LYS+ 63 - HG3 ARG+ 22 20.40 +/- 2.64 0.323% * 0.0962% (0.97 1.0 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 4209 (8.07, 1.97, 32.81 ppm): 30 chemical-shift based assignments, quality = 0.139, support = 2.22, residual support = 15.6: O HN MET 118 - HB3 MET 118 3.27 +/- 0.26 29.428% * 44.6123% (0.13 10.0 1.73 4.92) = 59.254% kept O HN GLU- 75 - HB2 GLU- 75 3.11 +/- 0.48 32.674% * 19.8505% (0.05 10.0 3.16 41.27) = 29.274% kept HN ASN 15 - HB VAL 13 4.74 +/- 0.56 11.109% * 21.3400% (0.44 1.0 2.38 5.42) = 10.700% kept HN LYS+ 110 - HB VAL 13 20.87 +/- 7.19 0.970% * 10.8928% (0.31 1.0 1.74 1.46) = 0.477% kept HN MET 118 - HB2 PRO 116 5.68 +/- 0.80 6.979% * 0.5808% (0.05 1.0 0.63 0.02) = 0.183% kept HN MET 118 - HB3 LYS+ 55 18.92 +/- 7.38 7.018% * 0.2161% (0.54 1.0 0.02 0.02) = 0.068% HN MET 118 - HB2 PRO 35 25.74 +/-11.22 0.529% * 0.2987% (0.74 1.0 0.02 0.02) = 0.007% HN ASN 15 - HB2 PRO 35 16.50 +/- 3.39 0.530% * 0.2643% (0.65 1.0 0.02 0.02) = 0.006% HN CYS 121 - HB3 MET 118 7.16 +/- 1.83 4.240% * 0.0318% (0.08 1.0 0.02 0.02) = 0.006% HN LYS+ 110 - HB3 LYS+ 55 14.85 +/- 3.95 0.738% * 0.1337% (0.33 1.0 0.02 0.02) = 0.004% HN CYS 121 - HB VAL 13 24.62 +/- 9.11 0.662% * 0.1253% (0.31 1.0 0.02 0.02) = 0.004% HN MET 118 - HB VAL 13 24.41 +/- 8.68 0.289% * 0.2025% (0.50 1.0 0.02 0.02) = 0.003% HN CYS 121 - HB3 LYS+ 55 20.11 +/- 7.33 0.421% * 0.1337% (0.33 1.0 0.02 0.02) = 0.003% HN ASN 15 - HB3 LYS+ 55 15.95 +/- 2.37 0.285% * 0.1912% (0.47 1.0 0.02 0.02) = 0.002% HN GLU- 75 - HB2 PRO 35 18.39 +/- 1.23 0.170% * 0.2093% (0.52 1.0 0.02 0.02) = 0.002% HN LYS+ 110 - HB2 PRO 35 27.16 +/- 7.03 0.175% * 0.1848% (0.46 1.0 0.02 0.02) = 0.001% HN CYS 121 - HB2 PRO 35 27.64 +/-11.33 0.168% * 0.1848% (0.46 1.0 0.02 0.02) = 0.001% HN GLU- 75 - HB3 LYS+ 55 21.15 +/- 2.98 0.131% * 0.1514% (0.38 1.0 0.02 0.02) = 0.001% HN LYS+ 110 - HB3 MET 118 16.67 +/- 4.14 0.511% * 0.0318% (0.08 1.0 0.02 0.02) = 0.001% HN LYS+ 110 - HB2 PRO 116 14.64 +/- 2.99 0.957% * 0.0115% (0.03 1.0 0.02 0.02) = 0.000% HN ASN 15 - HB3 MET 118 23.25 +/- 7.88 0.217% * 0.0455% (0.11 1.0 0.02 0.02) = 0.000% HN CYS 121 - HB2 PRO 116 11.45 +/- 1.42 0.851% * 0.0115% (0.03 1.0 0.02 0.02) = 0.000% HN ASN 15 - HB2 PRO 116 22.72 +/- 8.71 0.494% * 0.0164% (0.04 1.0 0.02 0.02) = 0.000% HN GLU- 75 - HB VAL 13 27.24 +/- 2.63 0.052% * 0.1419% (0.35 1.0 0.02 0.02) = 0.000% HN GLU- 75 - HB3 MET 118 28.82 +/- 5.95 0.062% * 0.0361% (0.09 1.0 0.02 0.02) = 0.000% HN MET 118 - HB2 GLU- 75 29.43 +/- 6.92 0.064% * 0.0283% (0.07 1.0 0.02 0.02) = 0.000% HN ASN 15 - HB2 GLU- 75 26.50 +/- 2.02 0.055% * 0.0251% (0.06 1.0 0.02 0.02) = 0.000% HN GLU- 75 - HB2 PRO 116 25.97 +/- 6.54 0.106% * 0.0130% (0.03 1.0 0.02 0.02) = 0.000% HN LYS+ 110 - HB2 GLU- 75 27.08 +/- 5.06 0.065% * 0.0175% (0.04 1.0 0.02 0.02) = 0.000% HN CYS 121 - HB2 GLU- 75 31.43 +/- 8.12 0.049% * 0.0175% (0.04 1.0 0.02 0.02) = 0.000% Reference assignment not found: HN MET 118 - HB3 LYS+ 117 Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 4210 (8.42, 1.97, 32.81 ppm): 18 chemical-shift based assignments, quality = 0.0531, support = 3.33, residual support = 8.57: O HN LYS+ 117 - HB2 PRO 116 2.50 +/- 0.60 62.717% * 70.0139% (0.05 10.0 3.45 8.93) = 95.159% kept HN LYS+ 117 - HB3 MET 118 5.73 +/- 0.77 9.928% * 12.7140% (0.13 1.0 1.31 1.59) = 2.735% kept HN ARG+ 53 - HB3 LYS+ 55 6.16 +/- 0.65 7.906% * 11.2325% (0.31 1.0 0.48 1.33) = 1.924% kept HN CYS 123 - HB VAL 13 24.08 +/- 9.75 5.347% * 0.4740% (0.31 1.0 0.02 0.02) = 0.055% HN LYS+ 117 - HB3 LYS+ 55 17.18 +/- 7.34 2.694% * 0.8175% (0.54 1.0 0.02 0.02) = 0.048% HN CYS 123 - HB3 LYS+ 55 19.79 +/- 8.34 1.393% * 0.5058% (0.33 1.0 0.02 0.02) = 0.015% HN ARG+ 53 - HB VAL 13 15.06 +/- 5.11 1.439% * 0.4424% (0.29 1.0 0.02 0.02) = 0.014% HN LYS+ 117 - HB2 PRO 35 25.09 +/-10.56 0.515% * 1.1300% (0.74 1.0 0.02 0.02) = 0.013% HN LYS+ 117 - HB VAL 13 23.61 +/- 8.59 0.629% * 0.7660% (0.50 1.0 0.02 0.02) = 0.010% HN CYS 123 - HB2 PRO 35 28.27 +/-11.12 0.669% * 0.6992% (0.46 1.0 0.02 0.02) = 0.010% HN ARG+ 53 - HB3 MET 118 19.42 +/- 7.83 2.600% * 0.1125% (0.07 1.0 0.02 0.02) = 0.006% HN CYS 123 - HB3 MET 118 10.08 +/- 2.86 1.957% * 0.1205% (0.08 1.0 0.02 0.02) = 0.005% HN ARG+ 53 - HB2 PRO 35 21.05 +/- 1.92 0.150% * 0.6527% (0.43 1.0 0.02 0.02) = 0.002% HN ARG+ 53 - HB2 PRO 116 17.70 +/- 7.73 0.927% * 0.0404% (0.03 1.0 0.02 0.02) = 0.001% HN CYS 123 - HB2 PRO 116 13.33 +/- 2.66 0.743% * 0.0433% (0.03 1.0 0.02 0.02) = 0.001% HN LYS+ 117 - HB2 GLU- 75 28.05 +/- 6.34 0.138% * 0.1072% (0.07 1.0 0.02 0.02) = 0.000% HN CYS 123 - HB2 GLU- 75 31.91 +/- 8.94 0.154% * 0.0663% (0.04 1.0 0.02 0.02) = 0.000% HN ARG+ 53 - HB2 GLU- 75 25.65 +/- 1.84 0.094% * 0.0619% (0.04 1.0 0.02 0.02) = 0.000% Reference assignment not found: HN LYS+ 117 - HB3 LYS+ 117 Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 4211 (8.07, 4.22, 56.96 ppm): 42 chemical-shift based assignments, quality = 0.222, support = 3.3, residual support = 35.2: O HN GLU- 75 - HA GLU- 75 2.73 +/- 0.18 45.111% * 52.6028% (0.15 10.0 3.69 41.27) = 83.689% kept HN ASN 15 - HA GLU- 12 3.94 +/- 1.37 21.945% * 14.7205% (0.61 1.0 1.34 6.04) = 11.393% kept HN LYS+ 110 - HA LYS+ 108 6.38 +/- 0.44 3.717% * 19.5959% (0.52 1.0 2.07 0.39) = 2.569% kept HN LYS+ 110 - HA GLU- 12 20.72 +/- 7.91 9.289% * 6.5514% (0.78 1.0 0.46 0.02) = 2.146% kept HN GLU- 75 - HA ASP- 82 9.03 +/- 0.93 1.463% * 2.2107% (0.36 1.0 0.34 0.02) = 0.114% kept HN LYS+ 110 - HA GLU- 107 8.55 +/- 1.00 1.653% * 0.3910% (0.20 1.0 0.11 0.02) = 0.023% HN ASN 15 - HA GLU- 10 8.30 +/- 1.90 3.570% * 0.1439% (0.40 1.0 0.02 0.02) = 0.018% HN MET 118 - HA LYS+ 108 17.89 +/- 5.29 1.041% * 0.1890% (0.52 1.0 0.02 0.02) = 0.007% HN LYS+ 110 - HA GLU- 10 21.15 +/- 8.37 0.763% * 0.1858% (0.51 1.0 0.02 0.02) = 0.005% HN CYS 121 - HA GLU- 12 24.85 +/- 9.39 0.452% * 0.2840% (0.78 1.0 0.02 0.02) = 0.005% HN CYS 121 - HA LYS+ 108 18.81 +/- 6.24 0.531% * 0.1890% (0.52 1.0 0.02 0.02) = 0.004% HN ASN 15 - HA LYS+ 108 20.19 +/- 7.11 0.621% * 0.1464% (0.40 1.0 0.02 0.02) = 0.003% HN CYS 121 - HA GLU- 10 26.33 +/-10.32 0.366% * 0.1858% (0.51 1.0 0.02 0.02) = 0.002% HN MET 118 - HA GLU- 12 24.54 +/- 8.44 0.233% * 0.2840% (0.78 1.0 0.02 0.02) = 0.002% HN VAL 122 - HA GLU- 12 24.47 +/- 9.53 0.627% * 0.0848% (0.23 1.0 0.02 0.02) = 0.002% HN LYS+ 110 - HA GLU- 64 18.84 +/- 5.35 1.074% * 0.0451% (0.12 1.0 0.02 0.02) = 0.002% HN CYS 121 - HA GLU- 64 23.98 +/- 6.66 1.024% * 0.0451% (0.12 1.0 0.02 0.02) = 0.002% HN MET 118 - HA GLU- 107 18.86 +/- 5.70 0.626% * 0.0718% (0.20 1.0 0.02 0.02) = 0.002% HN MET 118 - HA GLU- 10 25.87 +/- 9.49 0.206% * 0.1858% (0.51 1.0 0.02 0.02) = 0.001% HN CYS 121 - HA ASP- 82 30.17 +/-11.61 0.308% * 0.1229% (0.34 1.0 0.02 0.02) = 0.001% HN VAL 122 - HA LYS+ 108 17.97 +/- 5.55 0.641% * 0.0564% (0.16 1.0 0.02 0.02) = 0.001% HN CYS 121 - HA GLU- 107 20.20 +/- 6.57 0.406% * 0.0718% (0.20 1.0 0.02 0.02) = 0.001% HN VAL 122 - HA ASP- 82 29.78 +/-11.45 0.749% * 0.0367% (0.10 1.0 0.02 0.02) = 0.001% HN ASN 15 - HA GLU- 107 21.18 +/- 6.99 0.483% * 0.0556% (0.15 1.0 0.02 0.02) = 0.001% HN GLU- 75 - HA LYS+ 108 23.81 +/- 4.47 0.107% * 0.2029% (0.56 1.0 0.02 0.02) = 0.001% HN MET 118 - HA ASP- 82 28.82 +/-10.54 0.166% * 0.1229% (0.34 1.0 0.02 0.02) = 0.001% HN GLU- 75 - HA GLU- 12 26.11 +/- 1.95 0.055% * 0.3049% (0.84 1.0 0.02 0.02) = 0.001% HN GLU- 75 - HA GLU- 64 15.30 +/- 1.63 0.334% * 0.0485% (0.13 1.0 0.02 0.02) = 0.001% HN VAL 122 - HA GLU- 10 25.90 +/-10.29 0.275% * 0.0555% (0.15 1.0 0.02 0.02) = 0.001% HN GLU- 75 - HA GLU- 10 24.73 +/- 2.51 0.070% * 0.1995% (0.55 1.0 0.02 0.02) = 0.000% HN LYS+ 110 - HA ASP- 82 27.56 +/- 6.39 0.098% * 0.1229% (0.34 1.0 0.02 0.02) = 0.000% HN VAL 122 - HA GLU- 107 19.36 +/- 5.88 0.487% * 0.0214% (0.06 1.0 0.02 0.02) = 0.000% HN VAL 122 - HA GLU- 64 23.48 +/- 6.98 0.747% * 0.0135% (0.04 1.0 0.02 0.02) = 0.000% HN MET 118 - HA GLU- 64 22.17 +/- 6.16 0.211% * 0.0451% (0.12 1.0 0.02 0.02) = 0.000% HN ASN 15 - HA ASP- 82 22.85 +/- 1.94 0.082% * 0.0952% (0.26 1.0 0.02 0.02) = 0.000% HN GLU- 75 - HA GLU- 107 23.39 +/- 4.09 0.096% * 0.0771% (0.21 1.0 0.02 0.02) = 0.000% HN LYS+ 110 - HA GLU- 75 26.08 +/- 4.87 0.085% * 0.0490% (0.14 1.0 0.02 0.02) = 0.000% HN MET 118 - HA GLU- 75 28.56 +/- 6.09 0.060% * 0.0490% (0.14 1.0 0.02 0.02) = 0.000% HN ASN 15 - HA GLU- 64 24.53 +/- 2.80 0.077% * 0.0350% (0.10 1.0 0.02 0.02) = 0.000% HN CYS 121 - HA GLU- 75 30.57 +/- 7.47 0.050% * 0.0490% (0.14 1.0 0.02 0.02) = 0.000% HN ASN 15 - HA GLU- 75 26.44 +/- 1.55 0.051% * 0.0379% (0.10 1.0 0.02 0.02) = 0.000% HN VAL 122 - HA GLU- 75 30.16 +/- 7.38 0.052% * 0.0146% (0.04 1.0 0.02 0.02) = 0.000% Reference assignment not found: HN MET 118 - HA LYS+ 117 Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 4212 (4.23, 1.96, 32.85 ppm): 84 chemical-shift based assignments, quality = 0.246, support = 2.21, residual support = 11.9: O T HA LYS+ 108 - HB2 LYS+ 108 2.76 +/- 0.24 29.615% * 12.7876% (0.08 10.0 10.00 2.76 18.24) = 57.232% kept T HA GLU- 12 - HB VAL 13 5.88 +/- 0.53 3.585% * 54.9153% (0.54 1.0 10.00 1.34 0.93) = 29.748% kept HA GLU- 54 - HB3 LYS+ 55 5.62 +/- 0.66 4.435% * 9.0845% (0.57 1.0 1.00 2.10 14.79) = 6.088% kept T HA GLU- 107 - HB2 LYS+ 108 5.26 +/- 0.78 5.459% * 3.8175% (0.03 1.0 10.00 2.03 6.07) = 3.149% kept T HA ASN 76 - HB2 GLU- 75 5.17 +/- 0.57 5.360% * 2.3974% (0.02 1.0 10.00 1.31 0.02) = 1.942% kept HA GLU- 109 - HB2 LYS+ 108 5.21 +/- 0.61 5.543% * 1.0144% (0.10 1.0 1.00 1.35 8.23) = 0.850% kept HA ALA 11 - HB VAL 13 7.49 +/- 1.08 1.994% * 0.8075% (0.24 1.0 1.00 0.44 0.02) = 0.243% kept T HA GLU- 10 - HB VAL 13 9.80 +/- 1.51 0.946% * 0.8968% (0.59 1.0 10.00 0.02 0.02) = 0.128% kept T HA GLU- 10 - HB3 LYS+ 55 17.59 +/- 5.00 0.513% * 0.8636% (0.57 1.0 10.00 0.02 0.02) = 0.067% T HB3 SER 49 - HB2 PRO 35 12.22 +/- 2.53 0.486% * 0.6374% (0.42 1.0 10.00 0.02 0.02) = 0.047% T HA LYS+ 108 - HB3 LYS+ 55 15.35 +/- 3.91 0.323% * 0.8636% (0.57 1.0 10.00 0.02 0.02) = 0.042% T HA LYS+ 108 - HB VAL 13 20.63 +/- 6.90 0.283% * 0.8968% (0.59 1.0 10.00 0.02 0.02) = 0.038% T HA ASN 119 - HB2 PRO 35 26.58 +/-11.62 0.771% * 0.3265% (0.21 1.0 10.00 0.02 0.02) = 0.038% HA PRO 59 - HB3 LYS+ 55 8.79 +/- 2.09 3.457% * 0.0585% (0.38 1.0 1.00 0.02 0.69) = 0.031% T HA ASN 119 - HB3 LYS+ 55 19.98 +/- 7.59 0.685% * 0.2578% (0.17 1.0 10.00 0.02 0.02) = 0.027% T HB3 SER 49 - HB VAL 13 16.01 +/- 4.94 0.331% * 0.5226% (0.34 1.0 10.00 0.02 0.02) = 0.026% T HA GLU- 12 - HB2 PRO 35 18.52 +/- 3.14 0.172% * 1.0008% (0.66 1.0 10.00 0.02 0.02) = 0.026% HA SER 49 - HB3 LYS+ 55 9.64 +/- 2.01 1.502% * 0.1025% (0.67 1.0 1.00 0.02 0.02) = 0.023% T HA GLU- 10 - HB2 PRO 35 19.68 +/- 3.77 0.137% * 1.0938% (0.72 1.0 10.00 0.02 0.02) = 0.023% T HA GLU- 12 - HB3 LYS+ 55 17.15 +/- 2.94 0.183% * 0.7902% (0.52 1.0 10.00 0.02 0.02) = 0.022% HA ALA 42 - HB2 PRO 35 10.41 +/- 1.64 1.034% * 0.1264% (0.83 1.0 1.00 0.02 0.02) = 0.020% T HA GLU- 107 - HB3 LYS+ 55 15.12 +/- 4.52 0.410% * 0.2578% (0.17 1.0 10.00 0.02 0.02) = 0.016% HA GLU- 54 - HB VAL 13 17.16 +/- 5.45 0.904% * 0.0897% (0.59 1.0 1.00 0.02 0.02) = 0.012% T HA ASP- 82 - HB2 PRO 35 16.51 +/- 1.47 0.167% * 0.4042% (0.27 1.0 10.00 0.02 0.02) = 0.010% T HA GLU- 12 - HB2 LYS+ 108 20.70 +/- 8.17 0.561% * 0.1170% (0.08 1.0 10.00 0.02 0.02) = 0.010% T HA LYS+ 108 - HB2 PRO 35 27.06 +/- 6.74 0.058% * 1.0938% (0.72 1.0 10.00 0.02 0.02) = 0.010% T HA LYS+ 108 - HB2 PRO 116 16.47 +/- 4.75 1.029% * 0.0582% (0.04 1.0 10.00 0.02 0.02) = 0.009% T HA ASN 76 - HB2 PRO 35 16.74 +/- 1.61 0.154% * 0.3641% (0.24 1.0 10.00 0.02 0.02) = 0.008% HA GLU- 109 - HB3 LYS+ 55 14.61 +/- 3.71 0.519% * 0.1013% (0.67 1.0 1.00 0.02 0.02) = 0.008% T HA ASP- 82 - HB2 GLU- 75 9.25 +/- 1.96 1.170% * 0.0407% (0.03 1.0 10.00 0.02 0.02) = 0.007% HA GLU- 109 - HB VAL 13 20.45 +/- 6.48 0.430% * 0.1052% (0.69 1.0 1.00 0.02 0.02) = 0.007% T HA GLU- 12 - HB2 PRO 116 23.80 +/- 8.92 0.845% * 0.0532% (0.03 1.0 10.00 0.02 0.02) = 0.007% HA SER 49 - HB2 PRO 116 18.07 +/- 9.14 6.336% * 0.0069% (0.05 1.0 1.00 0.02 0.02) = 0.007% T HA GLU- 107 - HB VAL 13 21.74 +/- 6.28 0.142% * 0.2677% (0.18 1.0 10.00 0.02 0.02) = 0.006% HA SER 49 - HB2 PRO 35 14.56 +/- 2.18 0.289% * 0.1298% (0.85 1.0 1.00 0.02 0.02) = 0.006% T HA ASN 119 - HB VAL 13 25.09 +/- 8.96 0.135% * 0.2677% (0.18 1.0 10.00 0.02 0.02) = 0.005% HB3 SER 49 - HB3 LYS+ 55 11.43 +/- 1.85 0.614% * 0.0503% (0.33 1.0 1.00 0.02 0.02) = 0.005% HA PRO 59 - HB2 LYS+ 108 15.66 +/- 5.78 3.506% * 0.0087% (0.06 1.0 1.00 0.02 0.02) = 0.005% HA SER 49 - HB VAL 13 16.39 +/- 4.56 0.261% * 0.1064% (0.70 1.0 1.00 0.02 0.02) = 0.004% T HA GLU- 10 - HB2 LYS+ 108 20.93 +/- 8.31 0.193% * 0.1279% (0.08 1.0 10.00 0.02 0.02) = 0.004% HA PRO 59 - HB2 PRO 116 16.41 +/- 8.46 5.536% * 0.0039% (0.03 1.0 1.00 0.02 0.02) = 0.003% T HA ASN 76 - HB3 LYS+ 55 21.93 +/- 2.82 0.076% * 0.2875% (0.19 1.0 10.00 0.02 0.02) = 0.003% HA ALA 42 - HB3 LYS+ 55 16.79 +/- 2.76 0.212% * 0.0998% (0.65 1.0 1.00 0.02 0.02) = 0.003% T HA ASN 119 - HB2 PRO 116 8.89 +/- 1.07 1.069% * 0.0174% (0.01 1.0 10.00 0.02 0.02) = 0.003% T HB3 SER 49 - HB2 LYS+ 108 19.34 +/- 5.62 0.237% * 0.0745% (0.05 1.0 10.00 0.02 0.02) = 0.003% T HA ASP- 82 - HB3 LYS+ 55 24.59 +/- 2.32 0.050% * 0.3191% (0.21 1.0 10.00 0.02 0.02) = 0.002% T HA ASP- 82 - HB VAL 13 25.77 +/- 2.49 0.043% * 0.3314% (0.22 1.0 10.00 0.02 0.02) = 0.002% T HA GLU- 107 - HB2 PRO 35 27.89 +/- 5.53 0.043% * 0.3265% (0.21 1.0 10.00 0.02 0.02) = 0.002% HA GLU- 109 - HB2 PRO 35 26.96 +/- 6.74 0.091% * 0.1284% (0.84 1.0 1.00 0.02 0.02) = 0.002% HA ALA 11 - HB3 LYS+ 55 16.77 +/- 4.24 0.309% * 0.0353% (0.23 1.0 1.00 0.02 0.02) = 0.002% T HA GLU- 10 - HB2 PRO 116 24.87 +/- 9.73 0.176% * 0.0582% (0.04 1.0 10.00 0.02 0.02) = 0.002% T HA ASN 119 - HB2 LYS+ 108 18.86 +/- 5.69 0.263% * 0.0382% (0.03 1.0 10.00 0.02 0.02) = 0.002% HA GLU- 54 - HB2 PRO 35 24.16 +/- 3.13 0.091% * 0.1094% (0.72 1.0 1.00 0.02 0.02) = 0.002% HB3 SER 49 - HB2 PRO 116 18.76 +/- 9.33 2.929% * 0.0034% (0.02 1.0 1.00 0.02 0.02) = 0.002% T HA ASN 76 - HB VAL 13 28.46 +/- 2.87 0.030% * 0.2985% (0.20 1.0 10.00 0.02 0.02) = 0.001% HA ALA 11 - HB2 PRO 35 18.73 +/- 3.19 0.163% * 0.0447% (0.29 1.0 1.00 0.02 0.02) = 0.001% HA ALA 42 - HB VAL 13 22.47 +/- 3.80 0.068% * 0.1036% (0.68 1.0 1.00 0.02 0.02) = 0.001% T HA GLU- 107 - HB2 PRO 116 17.25 +/- 4.89 0.362% * 0.0174% (0.01 1.0 10.00 0.02 0.02) = 0.001% HA PRO 59 - HB VAL 13 23.12 +/- 5.41 0.098% * 0.0608% (0.40 1.0 1.00 0.02 0.02) = 0.001% T HA LYS+ 108 - HB2 GLU- 75 26.20 +/- 4.58 0.053% * 0.1103% (0.07 1.0 10.00 0.02 0.02) = 0.001% HA GLU- 54 - HB2 LYS+ 108 15.92 +/- 5.18 0.381% * 0.0128% (0.08 1.0 1.00 0.02 0.02) = 0.001% HA PRO 59 - HB2 PRO 35 23.61 +/- 2.82 0.061% * 0.0741% (0.49 1.0 1.00 0.02 0.02) = 0.001% T HA GLU- 10 - HB2 GLU- 75 26.60 +/- 2.65 0.039% * 0.1103% (0.07 1.0 10.00 0.02 0.02) = 0.001% HA ALA 42 - HB2 GLU- 75 13.11 +/- 0.68 0.301% * 0.0127% (0.08 1.0 1.00 0.02 0.02) = 0.001% HA SER 49 - HB2 LYS+ 108 18.70 +/- 5.52 0.233% * 0.0152% (0.10 1.0 1.00 0.02 0.02) = 0.001% T HA GLU- 12 - HB2 GLU- 75 28.04 +/- 2.42 0.034% * 0.1009% (0.07 1.0 10.00 0.02 0.02) = 0.001% HA GLU- 109 - HB2 PRO 116 15.37 +/- 3.24 0.478% * 0.0068% (0.04 1.0 1.00 0.02 0.02) = 0.000% T HA ASP- 82 - HB2 LYS+ 108 25.81 +/- 6.14 0.064% * 0.0473% (0.03 1.0 10.00 0.02 0.02) = 0.000% T HA ASP- 82 - HB2 PRO 116 28.23 +/- 9.38 0.119% * 0.0215% (0.01 1.0 10.00 0.02 0.02) = 0.000% T HA ASN 76 - HB2 LYS+ 108 25.40 +/- 3.70 0.050% * 0.0426% (0.03 1.0 10.00 0.02 0.02) = 0.000% HA GLU- 54 - HB2 PRO 116 18.47 +/- 7.71 0.324% * 0.0058% (0.04 1.0 1.00 0.02 0.02) = 0.000% T HA GLU- 107 - HB2 GLU- 75 25.83 +/- 4.13 0.051% * 0.0329% (0.02 1.0 10.00 0.02 0.02) = 0.000% HA ALA 11 - HB2 LYS+ 108 20.51 +/- 7.91 0.283% * 0.0052% (0.03 1.0 1.00 0.02 0.02) = 0.000% T HA ASN 119 - HB2 GLU- 75 30.42 +/- 7.68 0.040% * 0.0329% (0.02 1.0 10.00 0.02 0.02) = 0.000% HA ALA 42 - HB2 PRO 116 22.22 +/- 7.75 0.192% * 0.0067% (0.04 1.0 1.00 0.02 0.02) = 0.000% HA ALA 42 - HB2 LYS+ 108 22.88 +/- 4.73 0.077% * 0.0148% (0.10 1.0 1.00 0.02 0.02) = 0.000% HA PRO 59 - HB2 GLU- 75 22.04 +/- 3.75 0.142% * 0.0075% (0.05 1.0 1.00 0.02 0.02) = 0.000% T HA ASN 76 - HB2 PRO 116 26.69 +/- 6.60 0.052% * 0.0194% (0.01 1.0 10.00 0.02 0.02) = 0.000% HA SER 49 - HB2 GLU- 75 21.26 +/- 1.62 0.072% * 0.0131% (0.09 1.0 1.00 0.02 0.02) = 0.000% HA ALA 11 - HB2 PRO 116 24.18 +/- 9.00 0.345% * 0.0024% (0.02 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 109 - HB2 GLU- 75 26.64 +/- 4.56 0.051% * 0.0129% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 49 - HB2 GLU- 75 19.99 +/- 1.60 0.087% * 0.0064% (0.04 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 54 - HB2 GLU- 75 26.79 +/- 3.04 0.039% * 0.0110% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA ALA 11 - HB2 GLU- 75 26.62 +/- 3.30 0.045% * 0.0045% (0.03 1.0 1.00 0.02 0.02) = 0.000% Reference assignment not found: HA LYS+ 117 - HB3 LYS+ 117 Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 4213 (4.21, 2.03, 29.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HA LYS+ 117 - HD3 LYS+ 117 Peak unassigned. Peak 4214 (2.33, 2.32, 32.25 ppm): 2 diagonal assignments: HB3 PRO 86 - HB3 PRO 86 (0.85) kept * HB3 PRO 116 - HB3 PRO 116 (0.07) kept Peak 4215 (2.14, 2.14, 27.70 ppm): 2 diagonal assignments: HG2 PRO 112 - HG2 PRO 112 (0.38) kept HG2 PRO 104 - HG2 PRO 104 (0.06) kept Peak 4216 (8.89, 2.58, 32.91 ppm): 3 chemical-shift based assignments, quality = 0.789, support = 4.65, residual support = 17.0: * O HN ASP- 36 - HB3 PRO 35 3.30 +/- 0.30 99.189% * 99.9205% (0.79 10.0 4.65 16.95) = 100.000% kept HN ILE 68 - HB3 PRO 35 18.95 +/- 1.05 0.560% * 0.0360% (0.28 1.0 0.02 0.02) = 0.000% HN GLN 102 - HB3 PRO 35 25.33 +/- 2.03 0.251% * 0.0434% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 4217 (4.68, 2.14, 27.70 ppm): 12 chemical-shift based assignments, quality = 0.25, support = 0.02, residual support = 0.02: HA LYS+ 120 - HG2 PRO 112 15.98 +/- 5.43 16.489% * 9.4250% (0.22 0.02 0.02) = 22.987% kept HA PRO 35 - HG2 PRO 112 23.93 +/- 8.60 8.761% * 14.9631% (0.34 0.02 0.02) = 19.390% kept HA ASN 89 - HG2 PRO 112 24.29 +/- 8.83 6.510% * 17.5594% (0.40 0.02 0.02) = 16.909% kept HA GLN 16 - HG2 PRO 112 18.06 +/- 6.94 13.890% * 4.4669% (0.10 0.02 0.02) = 9.177% kept HA VAL 99 - HG2 PRO 112 14.55 +/- 5.20 22.075% * 2.7641% (0.06 0.02 0.02) = 9.025% kept HA TYR 83 - HG2 PRO 112 22.80 +/- 5.48 3.109% * 17.5594% (0.40 0.02 0.02) = 8.074% kept HA LYS+ 120 - HG2 PRO 104 23.21 +/- 5.24 5.482% * 4.6974% (0.11 0.02 0.02) = 3.809% kept HA VAL 99 - HG2 PRO 104 13.71 +/- 3.29 15.276% * 1.3776% (0.03 0.02 0.02) = 3.113% kept HA TYR 83 - HG2 PRO 104 23.99 +/- 5.07 2.239% * 8.7516% (0.20 0.02 0.02) = 2.898% kept HA ASN 89 - HG2 PRO 104 28.55 +/- 6.99 1.638% * 8.7516% (0.20 0.02 0.02) = 2.121% kept HA PRO 35 - HG2 PRO 104 29.62 +/- 4.85 1.297% * 7.4576% (0.17 0.02 0.02) = 1.431% kept HA GLN 16 - HG2 PRO 104 22.86 +/- 4.76 3.234% * 2.2263% (0.05 0.02 0.02) = 1.065% kept Distance limit 4.78 A violated in 17 structures by 4.32 A, eliminated. Peak unassigned. Peak 4218 (0.29, 1.87, 50.27 ppm): 2 chemical-shift based assignments, quality = 0.99, support = 3.3, residual support = 7.01: * QD2 LEU 23 - HD3 PRO 52 3.23 +/- 1.40 74.318% * 85.8718% (0.99 3.45 7.41) = 94.620% kept QG1 VAL 122 - HD3 PRO 52 14.84 +/- 6.97 25.682% * 14.1282% (1.00 0.56 0.10) = 5.380% kept Distance limit 4.77 A violated in 0 structures by 0.02 A, kept. Peak 4219 (0.84, 1.87, 50.27 ppm): 9 chemical-shift based assignments, quality = 0.864, support = 4.14, residual support = 21.1: * QD1 ILE 29 - HD3 PRO 52 2.17 +/- 0.67 66.624% * 72.7148% (0.87 4.33 22.18) = 94.868% kept QG1 VAL 13 - HD3 PRO 52 11.48 +/- 4.71 12.539% * 14.7456% (0.87 0.88 0.22) = 3.621% kept QG2 VAL 13 - HD3 PRO 52 10.50 +/- 4.42 8.804% * 5.6008% (0.94 0.31 0.22) = 0.966% kept QD2 LEU 17 - HD3 PRO 52 6.18 +/- 2.01 4.240% * 6.0289% (0.37 0.83 0.02) = 0.501% kept HG2 LYS+ 117 - HD3 PRO 52 18.20 +/- 7.91 4.955% * 0.3841% (0.99 0.02 0.02) = 0.037% QG1 VAL 94 - HD3 PRO 52 10.56 +/- 1.62 0.839% * 0.2351% (0.61 0.02 0.02) = 0.004% QG2 ILE 100 - HD3 PRO 52 10.47 +/- 2.58 1.370% * 0.0863% (0.22 0.02 0.02) = 0.002% QD2 LEU 90 - HD3 PRO 52 15.70 +/- 2.98 0.343% * 0.1078% (0.28 0.02 0.02) = 0.001% QD1 LEU 90 - HD3 PRO 52 15.61 +/- 3.25 0.287% * 0.0966% (0.25 0.02 0.02) = 0.001% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 4220 (2.21, 3.27, 50.25 ppm): 13 chemical-shift based assignments, quality = 0.455, support = 6.08, residual support = 136.6: O T HB2 PRO 52 - HD2 PRO 52 3.94 +/- 0.20 43.123% * 93.6790% (0.45 10.0 10.00 6.17 138.80) = 98.396% kept HA1 GLY 58 - HD2 PRO 52 6.27 +/- 0.99 14.916% * 2.0338% (0.65 1.0 1.00 0.30 0.02) = 0.739% kept HB2 GLU- 50 - HD2 PRO 52 6.89 +/- 1.18 10.318% * 2.1629% (0.62 1.0 1.00 0.34 0.19) = 0.544% kept HG2 PRO 112 - HD2 PRO 52 12.80 +/- 6.19 8.462% * 1.3661% (0.66 1.0 1.00 0.20 0.02) = 0.282% kept HG3 GLN 102 - HD2 PRO 52 13.31 +/- 3.12 3.461% * 0.1092% (0.53 1.0 1.00 0.02 0.02) = 0.009% HG3 MET 126 - HD2 PRO 52 26.84 +/-10.37 1.874% * 0.1361% (0.66 1.0 1.00 0.02 0.02) = 0.006% HG3 GLN 16 - HD2 PRO 52 9.95 +/- 3.58 8.369% * 0.0304% (0.15 1.0 1.00 0.02 0.02) = 0.006% HG3 MET 97 - HD2 PRO 52 12.28 +/- 1.46 1.735% * 0.1352% (0.65 1.0 1.00 0.02 0.02) = 0.006% HG2 MET 126 - HD2 PRO 52 26.44 +/-10.49 3.204% * 0.0664% (0.32 1.0 1.00 0.02 0.02) = 0.005% HG3 GLU- 18 - HD2 PRO 52 14.72 +/- 1.51 0.880% * 0.1223% (0.59 1.0 1.00 0.02 0.02) = 0.003% HG3 GLU- 109 - HD2 PRO 52 15.88 +/- 3.48 1.073% * 0.0937% (0.45 1.0 1.00 0.02 0.02) = 0.002% HB3 GLU- 45 - HD2 PRO 52 13.34 +/- 0.68 1.124% * 0.0379% (0.18 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 10 - HD2 PRO 52 16.63 +/- 3.97 1.460% * 0.0270% (0.13 1.0 1.00 0.02 0.02) = 0.001% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 4221 (3.29, 1.87, 50.25 ppm): 4 chemical-shift based assignments, quality = 0.99, support = 5.36, residual support = 138.8: * O T HD2 PRO 52 - HD3 PRO 52 1.75 +/- 0.00 98.489% * 99.7329% (0.99 10.0 10.00 5.36 138.80) = 99.999% kept HD3 ARG+ 53 - HD3 PRO 52 8.98 +/- 0.96 0.868% * 0.0762% (0.76 1.0 1.00 0.02 24.88) = 0.001% HD3 ARG+ 22 - HD3 PRO 52 11.07 +/- 1.68 0.476% * 0.0989% (0.98 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 63 - HD3 PRO 52 18.04 +/- 2.80 0.167% * 0.0921% (0.91 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 4222 (1.70, 1.87, 50.25 ppm): 5 chemical-shift based assignments, quality = 0.719, support = 4.99, residual support = 138.5: * O HG2 PRO 52 - HD3 PRO 52 2.84 +/- 0.18 71.803% * 98.0367% (0.72 10.0 5.00 138.80) = 99.785% kept HB2 GLN 16 - HD3 PRO 52 8.34 +/- 3.11 7.720% * 1.8055% (0.60 1.0 0.44 0.02) = 0.198% kept HD3 LYS+ 55 - HD3 PRO 52 6.27 +/- 1.86 18.931% * 0.0605% (0.44 1.0 0.02 6.52) = 0.016% HG13 ILE 19 - HD3 PRO 52 11.17 +/- 1.11 1.378% * 0.0764% (0.56 1.0 0.02 0.02) = 0.001% HB3 LYS+ 81 - HD3 PRO 52 21.82 +/- 1.07 0.168% * 0.0208% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 4223 (1.48, 1.87, 50.25 ppm): 9 chemical-shift based assignments, quality = 0.757, support = 4.57, residual support = 138.8: * O T HG3 PRO 52 - HD3 PRO 52 2.36 +/- 0.18 88.235% * 99.0462% (0.76 10.0 10.00 4.57 138.80) = 99.977% kept T HG2 PRO 59 - HD3 PRO 52 10.29 +/- 1.78 3.541% * 0.4421% (0.34 1.0 10.00 0.02 0.02) = 0.018% HG13 ILE 48 - HD3 PRO 52 9.24 +/- 1.11 1.959% * 0.0682% (0.52 1.0 1.00 0.02 0.02) = 0.002% HD3 LYS+ 108 - HD3 PRO 52 15.08 +/- 5.57 4.095% * 0.0289% (0.22 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 44 - HD3 PRO 52 13.61 +/- 1.07 0.552% * 0.1226% (0.94 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 67 - HD3 PRO 52 13.89 +/- 1.27 0.501% * 0.1083% (0.83 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 60 - HD3 PRO 52 13.07 +/- 1.34 0.752% * 0.0442% (0.34 1.0 1.00 0.02 0.02) = 0.000% QB ALA 70 - HD3 PRO 52 17.78 +/- 1.18 0.222% * 0.1196% (0.91 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 72 - HD3 PRO 52 21.61 +/- 2.51 0.145% * 0.0200% (0.15 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 4224 (1.47, 1.47, 27.63 ppm): 2 diagonal assignments: * HG3 PRO 52 - HG3 PRO 52 (1.00) kept HG2 PRO 59 - HG2 PRO 59 (0.16) kept Peak 4226 (1.47, 1.68, 27.63 ppm): 16 chemical-shift based assignments, quality = 0.956, support = 5.24, residual support = 138.8: * O T HG3 PRO 52 - HG2 PRO 52 1.75 +/- 0.00 95.355% * 97.0436% (0.96 10.0 10.00 5.24 138.80) = 99.991% kept T HG2 PRO 59 - HG2 PRO 52 10.69 +/- 1.77 0.633% * 0.7416% (0.73 1.0 10.00 0.02 0.02) = 0.005% T HG3 LYS+ 60 - HG2 PRO 52 13.56 +/- 1.52 0.234% * 0.7416% (0.73 1.0 10.00 0.02 0.02) = 0.002% HG13 ILE 48 - HG2 PRO 52 10.78 +/- 1.28 0.469% * 0.0896% (0.88 1.0 1.00 0.02 0.02) = 0.000% T HG3 PRO 52 - HG3 ARG+ 84 20.23 +/- 1.43 0.066% * 0.4079% (0.40 1.0 10.00 0.02 0.02) = 0.000% T HG2 PRO 59 - HG3 ARG+ 84 22.21 +/- 2.42 0.056% * 0.3118% (0.31 1.0 10.00 0.02 0.02) = 0.000% QB ALA 70 - HG3 ARG+ 84 10.15 +/- 2.55 0.771% * 0.0215% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HG3 ARG+ 84 11.79 +/- 1.31 0.349% * 0.0404% (0.40 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HG2 PRO 52 15.82 +/- 1.23 0.138% * 0.0962% (0.95 1.0 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 60 - HG3 ARG+ 84 24.06 +/- 1.64 0.039% * 0.3118% (0.31 1.0 10.00 0.02 0.02) = 0.000% HG LEU 90 - HG3 ARG+ 84 13.21 +/- 4.61 1.339% * 0.0081% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 44 - HG2 PRO 52 15.45 +/- 1.30 0.151% * 0.0549% (0.54 1.0 1.00 0.02 0.02) = 0.000% QB ALA 70 - HG2 PRO 52 19.13 +/- 1.28 0.077% * 0.0511% (0.50 1.0 1.00 0.02 0.02) = 0.000% HG13 ILE 48 - HG3 ARG+ 84 18.69 +/- 1.69 0.084% * 0.0377% (0.37 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 44 - HG3 ARG+ 84 15.98 +/- 1.15 0.134% * 0.0231% (0.23 1.0 1.00 0.02 0.02) = 0.000% HG LEU 90 - HG2 PRO 52 19.85 +/- 3.95 0.103% * 0.0192% (0.19 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 4227 (1.69, 1.68, 27.63 ppm): 1 diagonal assignment: * HG2 PRO 52 - HG2 PRO 52 (0.96) kept Peak 4228 (3.29, 1.68, 27.63 ppm): 8 chemical-shift based assignments, quality = 0.903, support = 5.81, residual support = 138.5: * O T HD2 PRO 52 - HG2 PRO 52 2.36 +/- 0.17 95.160% * 91.2828% (0.90 10.0 10.00 5.82 138.80) = 99.739% kept HD3 ARG+ 53 - HG2 PRO 52 8.14 +/- 0.94 2.681% * 8.4282% (0.54 1.0 1.00 3.09 24.88) = 0.259% kept HD3 ARG+ 22 - HG2 PRO 52 11.84 +/- 2.15 1.089% * 0.0865% (0.86 1.0 1.00 0.02 0.02) = 0.001% HE3 LYS+ 63 - HG2 PRO 52 18.88 +/- 3.35 0.417% * 0.0737% (0.73 1.0 1.00 0.02 0.02) = 0.000% HD3 ARG+ 22 - HG3 ARG+ 84 17.20 +/- 1.37 0.290% * 0.0364% (0.36 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 ARG+ 84 19.45 +/- 1.19 0.177% * 0.0384% (0.38 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 63 - HG3 ARG+ 84 24.76 +/- 2.19 0.106% * 0.0310% (0.31 1.0 1.00 0.02 0.02) = 0.000% HD3 ARG+ 53 - HG3 ARG+ 84 26.28 +/- 2.35 0.080% * 0.0230% (0.23 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 4229 (2.23, 1.68, 27.63 ppm): 30 chemical-shift based assignments, quality = 0.902, support = 5.83, residual support = 138.4: * O HB2 PRO 52 - HG2 PRO 52 2.75 +/- 0.29 53.910% * 92.7331% (0.90 10.0 1.00 5.84 138.80) = 99.735% kept T HG3 GLN 102 - HG2 PRO 52 13.86 +/- 3.86 4.120% * 0.8503% (0.83 1.0 10.00 0.02 0.02) = 0.070% HG2 PRO 112 - HG2 PRO 52 12.91 +/- 6.37 3.527% * 0.9811% (0.95 1.0 1.00 0.20 0.02) = 0.069% T HG3 MET 97 - HG3 ARG+ 84 9.89 +/- 1.40 1.338% * 1.7954% (0.23 1.0 10.00 0.15 0.02) = 0.048% T HG3 GLN 16 - HG2 PRO 52 10.50 +/- 3.71 2.154% * 0.8503% (0.83 1.0 10.00 0.02 0.02) = 0.037% T HG3 MET 126 - HG2 PRO 52 26.21 +/-10.78 1.029% * 0.4395% (0.43 1.0 10.00 0.02 0.02) = 0.009% HG3 GLU- 54 - HG2 PRO 52 5.56 +/- 1.96 17.033% * 0.0194% (0.19 1.0 1.00 0.02 13.48) = 0.007% T HG3 MET 97 - HG2 PRO 52 13.85 +/- 1.64 0.560% * 0.5550% (0.54 1.0 10.00 0.02 0.02) = 0.006% HA1 GLY 58 - HG2 PRO 52 7.21 +/- 1.11 4.276% * 0.0555% (0.54 1.0 1.00 0.02 0.02) = 0.005% HB2 GLU- 50 - HG2 PRO 52 8.49 +/- 1.26 2.073% * 0.0673% (0.66 1.0 1.00 0.02 0.19) = 0.003% HG3 GLU- 18 - HG3 ARG+ 84 9.58 +/- 2.33 3.710% * 0.0315% (0.31 1.0 1.00 0.02 2.34) = 0.002% T HG3 GLN 16 - HG3 ARG+ 84 16.45 +/- 2.29 0.313% * 0.3575% (0.35 1.0 10.00 0.02 0.02) = 0.002% HG3 GLU- 10 - HG2 PRO 52 16.48 +/- 4.51 1.189% * 0.0819% (0.80 1.0 1.00 0.02 0.02) = 0.002% HG3 GLU- 109 - HG2 PRO 52 15.58 +/- 4.03 0.574% * 0.0927% (0.90 1.0 1.00 0.02 0.02) = 0.001% HB3 ASN 15 - HG2 PRO 52 14.20 +/- 2.02 0.473% * 0.0673% (0.66 1.0 1.00 0.02 0.02) = 0.001% T HG3 GLN 102 - HG3 ARG+ 84 24.24 +/- 1.81 0.086% * 0.3575% (0.35 1.0 10.00 0.02 0.02) = 0.001% HB3 GLU- 45 - HG2 PRO 52 15.43 +/- 0.75 0.319% * 0.0905% (0.88 1.0 1.00 0.02 0.02) = 0.001% T HG3 MET 126 - HG3 ARG+ 84 34.30 +/-13.11 0.127% * 0.1848% (0.18 1.0 10.00 0.02 0.02) = 0.000% HG3 GLU- 18 - HG2 PRO 52 15.75 +/- 1.77 0.309% * 0.0749% (0.73 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 107 - HG2 PRO 52 15.84 +/- 5.15 0.779% * 0.0244% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 45 - HG3 ARG+ 84 16.46 +/- 0.97 0.282% * 0.0380% (0.37 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 50 - HG3 ARG+ 84 15.83 +/- 2.46 0.370% * 0.0283% (0.28 1.0 1.00 0.02 0.02) = 0.000% HB3 ASN 15 - HG3 ARG+ 84 16.42 +/- 2.49 0.369% * 0.0283% (0.28 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 10 - HG3 ARG+ 84 19.21 +/- 3.74 0.270% * 0.0344% (0.34 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HG3 ARG+ 84 23.96 +/- 6.48 0.197% * 0.0411% (0.40 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 109 - HG3 ARG+ 84 25.99 +/- 6.85 0.157% * 0.0390% (0.38 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 52 - HG3 ARG+ 84 21.62 +/- 1.51 0.130% * 0.0390% (0.38 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HG3 ARG+ 84 22.79 +/- 2.08 0.112% * 0.0233% (0.23 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 107 - HG3 ARG+ 84 25.44 +/- 6.15 0.130% * 0.0103% (0.10 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 54 - HG3 ARG+ 84 24.99 +/- 2.29 0.083% * 0.0082% (0.08 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 4230 (2.23, 1.47, 27.63 ppm): 30 chemical-shift based assignments, quality = 0.943, support = 5.58, residual support = 138.3: * O HB2 PRO 52 - HG3 PRO 52 2.50 +/- 0.30 50.655% * 95.7226% (0.95 10.0 5.59 138.80) = 99.615% kept HA1 GLY 58 - HG2 PRO 59 5.17 +/- 0.61 6.260% * 2.1804% (0.12 1.0 3.60 19.90) = 0.280% kept HG2 PRO 112 - HG3 PRO 52 13.41 +/- 6.36 3.619% * 1.0127% (1.00 1.0 0.20 0.02) = 0.075% HG3 GLU- 54 - HG3 PRO 52 5.82 +/- 1.84 14.842% * 0.0200% (0.20 1.0 0.02 13.48) = 0.006% HG3 GLN 16 - HG3 PRO 52 9.60 +/- 3.82 3.121% * 0.0878% (0.87 1.0 0.02 0.02) = 0.006% HG3 GLN 102 - HG3 PRO 52 14.34 +/- 3.71 1.835% * 0.0878% (0.87 1.0 0.02 0.02) = 0.003% HA1 GLY 58 - HG3 PRO 52 7.93 +/- 1.08 2.231% * 0.0573% (0.57 1.0 0.02 0.02) = 0.003% HB2 GLU- 50 - HG3 PRO 52 8.33 +/- 0.78 1.759% * 0.0695% (0.69 1.0 0.02 0.19) = 0.003% HG3 GLN 102 - HG2 PRO 59 10.54 +/- 4.99 5.328% * 0.0186% (0.18 1.0 0.02 0.02) = 0.002% HG3 GLU- 10 - HG3 PRO 52 15.38 +/- 4.46 0.892% * 0.0845% (0.84 1.0 0.02 0.02) = 0.002% HG3 GLU- 109 - HG3 PRO 52 15.73 +/- 4.15 0.358% * 0.0957% (0.95 1.0 0.02 0.02) = 0.001% HB3 ASN 15 - HG3 PRO 52 13.25 +/- 2.24 0.460% * 0.0695% (0.69 1.0 0.02 0.02) = 0.001% HG2 PRO 112 - HG2 PRO 59 13.10 +/- 6.76 1.413% * 0.0214% (0.21 1.0 0.02 0.02) = 0.001% HG3 GLU- 18 - HG3 PRO 52 14.94 +/- 1.51 0.310% * 0.0773% (0.76 1.0 0.02 0.02) = 0.000% HG3 MET 97 - HG3 PRO 52 13.38 +/- 1.80 0.396% * 0.0573% (0.57 1.0 0.02 0.02) = 0.000% HG3 GLU- 107 - HG3 PRO 52 15.91 +/- 5.25 0.843% * 0.0252% (0.25 1.0 0.02 0.02) = 0.000% HB3 GLU- 45 - HG3 PRO 52 15.60 +/- 0.42 0.227% * 0.0934% (0.92 1.0 0.02 0.02) = 0.000% HG3 MET 126 - HG3 PRO 52 26.51 +/-10.70 0.444% * 0.0454% (0.45 1.0 0.02 0.02) = 0.000% HB2 PRO 52 - HG2 PRO 59 11.89 +/- 2.05 0.766% * 0.0202% (0.20 1.0 0.02 0.02) = 0.000% HB2 GLU- 50 - HG2 PRO 59 11.99 +/- 2.66 0.973% * 0.0147% (0.15 1.0 0.02 0.60) = 0.000% HG3 GLU- 109 - HG2 PRO 59 16.69 +/- 5.18 0.623% * 0.0202% (0.20 1.0 0.02 0.02) = 0.000% HB3 GLU- 45 - HG2 PRO 59 12.98 +/- 1.92 0.531% * 0.0197% (0.20 1.0 0.02 0.02) = 0.000% HG3 MET 97 - HG2 PRO 59 14.11 +/- 1.75 0.349% * 0.0121% (0.12 1.0 0.02 0.02) = 0.000% HG3 GLN 16 - HG2 PRO 59 17.07 +/- 3.19 0.200% * 0.0186% (0.18 1.0 0.02 0.02) = 0.000% HG3 GLU- 54 - HG2 PRO 59 11.88 +/- 2.65 0.772% * 0.0042% (0.04 1.0 0.02 0.02) = 0.000% HG3 GLU- 107 - HG2 PRO 59 16.54 +/- 4.96 0.379% * 0.0053% (0.05 1.0 0.02 0.02) = 0.000% HG3 GLU- 18 - HG2 PRO 59 20.47 +/- 2.42 0.115% * 0.0163% (0.16 1.0 0.02 0.02) = 0.000% HG3 GLU- 10 - HG2 PRO 59 23.88 +/- 4.58 0.094% * 0.0179% (0.18 1.0 0.02 0.02) = 0.000% HB3 ASN 15 - HG2 PRO 59 21.41 +/- 2.10 0.091% * 0.0147% (0.15 1.0 0.02 0.02) = 0.000% HG3 MET 126 - HG2 PRO 59 28.76 +/- 8.79 0.115% * 0.0096% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 4231 (0.83, 3.27, 50.25 ppm): 8 chemical-shift based assignments, quality = 0.622, support = 3.91, residual support = 20.5: * T QD1 ILE 29 - HD2 PRO 52 3.01 +/- 0.67 62.861% * 68.9394% (0.62 10.00 4.16 22.18) = 92.386% kept T QG1 VAL 13 - HD2 PRO 52 12.43 +/- 4.77 12.071% * 27.4999% (0.62 10.00 0.80 0.22) = 7.077% kept QD2 LEU 17 - HD2 PRO 52 6.87 +/- 1.83 7.139% * 2.6281% (0.57 1.00 0.83 0.02) = 0.400% kept QG2 VAL 13 - HD2 PRO 52 11.49 +/- 4.38 8.273% * 0.7135% (0.32 1.00 0.40 0.22) = 0.126% kept HG2 LYS+ 117 - HD2 PRO 52 17.83 +/- 8.14 5.971% * 0.0557% (0.50 1.00 0.02 0.02) = 0.007% QG1 VAL 94 - HD2 PRO 52 11.49 +/- 1.55 1.288% * 0.0722% (0.65 1.00 0.02 0.02) = 0.002% QD2 LEU 67 - HD2 PRO 52 10.24 +/- 0.98 1.882% * 0.0355% (0.32 1.00 0.02 0.02) = 0.001% QD2 LEU 90 - HD2 PRO 52 16.66 +/- 3.03 0.516% * 0.0557% (0.50 1.00 0.02 0.02) = 0.001% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 4234 (3.30, 1.47, 27.63 ppm): 8 chemical-shift based assignments, quality = 0.686, support = 4.56, residual support = 138.4: * O T HD2 PRO 52 - HG3 PRO 52 2.82 +/- 0.18 82.201% * 93.8298% (0.69 10.0 10.00 4.56 138.80) = 99.668% kept HD3 ARG+ 53 - HG3 PRO 52 8.42 +/- 1.09 4.266% * 5.7893% (0.28 1.0 1.00 3.05 24.88) = 0.319% kept T HD2 PRO 52 - HG2 PRO 59 9.29 +/- 1.71 3.813% * 0.1983% (0.15 1.0 10.00 0.02 0.02) = 0.010% HD3 ARG+ 22 - HG3 PRO 52 11.39 +/- 2.16 1.669% * 0.0829% (0.61 1.0 1.00 0.02 0.02) = 0.002% HD3 ARG+ 53 - HG2 PRO 59 12.06 +/- 3.64 5.009% * 0.0080% (0.06 1.0 1.00 0.02 0.02) = 0.001% HE3 LYS+ 63 - HG3 PRO 52 19.58 +/- 3.15 0.474% * 0.0612% (0.45 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 63 - HG2 PRO 59 11.48 +/- 1.28 1.507% * 0.0129% (0.09 1.0 1.00 0.02 0.02) = 0.000% HD3 ARG+ 22 - HG2 PRO 59 14.05 +/- 2.86 1.061% * 0.0175% (0.13 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 4235 (0.29, 1.47, 27.63 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 2.63, residual support = 6.86: * QD2 LEU 23 - HG3 PRO 52 3.78 +/- 1.82 56.529% * 84.3346% (0.99 2.80 7.41) = 92.478% kept QG1 VAL 122 - HG3 PRO 52 14.65 +/- 7.35 25.012% * 15.4096% (1.00 0.51 0.10) = 7.476% kept QD2 LEU 23 - HG2 PRO 59 7.74 +/- 1.58 14.700% * 0.1273% (0.21 0.02 0.02) = 0.036% QG1 VAL 122 - HG2 PRO 59 15.92 +/- 6.80 3.759% * 0.1285% (0.21 0.02 0.02) = 0.009% Distance limit 4.27 A violated in 0 structures by 0.06 A, kept. Peak 4236 (2.23, 2.23, 31.94 ppm): 1 diagonal assignment: * HB2 PRO 52 - HB2 PRO 52 (0.87) kept Peak 4237 (3.29, 2.23, 31.94 ppm): 8 chemical-shift based assignments, quality = 0.863, support = 6.11, residual support = 135.2: * O T HD2 PRO 52 - HB2 PRO 52 3.94 +/- 0.20 76.499% * 86.4286% (0.87 10.0 10.00 6.17 138.80) = 96.882% kept HD3 ARG+ 53 - HB2 PRO 52 7.05 +/- 0.85 15.899% * 13.3597% (0.66 1.0 1.00 4.05 24.88) = 3.112% kept HD3 ARG+ 22 - HB2 PRO 52 13.25 +/- 2.11 3.110% * 0.0857% (0.86 1.0 1.00 0.02 0.02) = 0.004% HE3 LYS+ 63 - HB2 PRO 52 19.82 +/- 3.26 1.263% * 0.0798% (0.80 1.0 1.00 0.02 0.02) = 0.001% HD3 ARG+ 22 - HB VAL 80 16.46 +/- 1.26 1.158% * 0.0125% (0.13 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HB VAL 80 16.65 +/- 1.14 1.037% * 0.0126% (0.13 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 63 - HB VAL 80 21.10 +/- 2.27 0.589% * 0.0116% (0.12 1.0 1.00 0.02 0.02) = 0.000% HD3 ARG+ 53 - HB VAL 80 23.37 +/- 2.18 0.445% * 0.0096% (0.10 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 4238 (3.31, 1.61, 31.96 ppm): 2 chemical-shift based assignments, quality = 0.205, support = 6.18, residual support = 138.8: * O HD2 PRO 52 - HB3 PRO 52 3.89 +/- 0.14 96.877% * 99.9207% (0.20 10.0 6.18 138.80) = 99.997% kept HD3 ARG+ 22 - HB3 PRO 52 13.16 +/- 1.88 3.123% * 0.0793% (0.16 1.0 0.02 0.02) = 0.003% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 4239 (2.23, 3.27, 50.25 ppm): 14 chemical-shift based assignments, quality = 0.657, support = 6.12, residual support = 137.5: * O T HB2 PRO 52 - HD2 PRO 52 3.94 +/- 0.20 43.344% * 95.8685% (0.66 10.0 10.00 6.17 138.80) = 99.030% kept HA1 GLY 58 - HD2 PRO 52 6.27 +/- 0.99 15.002% * 1.1024% (0.50 1.0 1.00 0.30 0.02) = 0.394% kept HB2 GLU- 50 - HD2 PRO 52 6.89 +/- 1.18 10.360% * 1.3942% (0.57 1.0 1.00 0.34 0.19) = 0.344% kept HG2 PRO 112 - HD2 PRO 52 12.80 +/- 6.19 8.492% * 0.9605% (0.66 1.0 1.00 0.20 0.02) = 0.194% kept HG3 GLN 16 - HD2 PRO 52 9.95 +/- 3.58 8.403% * 0.0659% (0.45 1.0 1.00 0.02 0.02) = 0.013% HG3 GLN 102 - HD2 PRO 52 13.31 +/- 3.12 3.474% * 0.0940% (0.64 1.0 1.00 0.02 0.02) = 0.008% HG3 MET 97 - HD2 PRO 52 12.28 +/- 1.46 1.743% * 0.0733% (0.50 1.0 1.00 0.02 0.02) = 0.003% HG3 MET 126 - HD2 PRO 52 26.84 +/-10.37 1.948% * 0.0620% (0.43 1.0 1.00 0.02 0.02) = 0.003% HG3 GLU- 109 - HD2 PRO 52 15.88 +/- 3.48 1.076% * 0.0959% (0.66 1.0 1.00 0.02 0.02) = 0.002% HG3 GLU- 10 - HD2 PRO 52 16.63 +/- 3.97 1.468% * 0.0620% (0.43 1.0 1.00 0.02 0.02) = 0.002% HB3 GLU- 45 - HD2 PRO 52 13.34 +/- 0.68 1.129% * 0.0733% (0.50 1.0 1.00 0.02 0.02) = 0.002% HG3 GLU- 18 - HD2 PRO 52 14.72 +/- 1.51 0.884% * 0.0885% (0.61 1.0 1.00 0.02 0.02) = 0.002% HB3 ASN 15 - HD2 PRO 52 13.88 +/- 1.77 1.148% * 0.0467% (0.32 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 107 - HD2 PRO 52 15.97 +/- 4.55 1.527% * 0.0130% (0.09 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 4240 (1.20, 1.60, 31.96 ppm): 4 chemical-shift based assignments, quality = 0.394, support = 0.02, residual support = 0.02: T HB2 LEU 74 - HB3 PRO 52 19.80 +/- 1.23 11.200% * 64.7619% (0.25 10.00 0.02 0.02) = 41.850% kept HB3 ARG+ 22 - HB3 PRO 52 13.09 +/- 1.80 38.435% * 12.7265% (0.50 1.00 0.02 0.02) = 28.224% kept HB2 LEU 67 - HB3 PRO 52 16.38 +/- 1.47 20.135% * 16.0354% (0.63 1.00 0.02 0.02) = 18.630% kept HG12 ILE 100 - HB3 PRO 52 14.97 +/- 3.31 30.231% * 6.4762% (0.25 1.00 0.02 0.02) = 11.297% kept Distance limit 4.68 A violated in 20 structures by 6.83 A, eliminated. Peak unassigned. Peak 4241 (7.82, 1.61, 31.96 ppm): 3 chemical-shift based assignments, quality = 0.564, support = 2.22, residual support = 6.51: * HN LYS+ 55 - HB3 PRO 52 3.81 +/- 0.69 97.007% * 98.3388% (0.56 2.22 6.52) = 99.971% kept HN LYS+ 63 - HB3 PRO 52 15.68 +/- 2.27 1.912% * 1.2210% (0.78 0.02 0.02) = 0.024% HN ALA 93 - HB3 PRO 52 20.58 +/- 2.69 1.081% * 0.4403% (0.28 0.02 0.02) = 0.005% Distance limit 4.73 A violated in 0 structures by 0.01 A, kept. Peak 4242 (8.45, 1.61, 31.96 ppm): 7 chemical-shift based assignments, quality = 0.432, support = 5.83, residual support = 24.9: * O HN ARG+ 53 - HB3 PRO 52 2.87 +/- 0.77 64.472% * 99.4825% (0.43 10.0 5.84 24.88) = 99.970% kept HN CYS 123 - HB3 PRO 52 18.93 +/- 9.39 7.639% * 0.0920% (0.40 1.0 0.02 0.02) = 0.011% HN GLU- 107 - HB3 PRO 52 15.25 +/- 4.66 4.940% * 0.1147% (0.50 1.0 0.02 0.02) = 0.009% HN LYS+ 113 - HB3 PRO 52 14.63 +/- 6.53 13.109% * 0.0256% (0.11 1.0 0.02 0.02) = 0.005% HN LYS+ 117 - HB3 PRO 52 17.45 +/- 7.92 9.213% * 0.0256% (0.11 1.0 0.02 0.02) = 0.004% HN LEU 74 - HB3 PRO 52 20.37 +/- 1.23 0.272% * 0.1887% (0.82 1.0 0.02 0.02) = 0.001% HN GLY 92 - HB3 PRO 52 20.73 +/- 2.74 0.355% * 0.0710% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 4243 (7.82, 2.23, 31.94 ppm): 6 chemical-shift based assignments, quality = 0.597, support = 2.22, residual support = 6.51: HN LYS+ 55 - HB2 PRO 52 5.04 +/- 0.71 76.919% * 97.9751% (0.60 2.22 6.52) = 99.909% kept HN LYS+ 63 - HB2 PRO 52 15.92 +/- 2.12 3.352% * 1.2164% (0.82 0.02 0.02) = 0.054% HN ALA 93 - HB2 PRO 52 19.55 +/- 2.89 3.210% * 0.4386% (0.30 0.02 0.02) = 0.019% HN ALA 93 - HB VAL 80 11.60 +/- 2.87 13.294% * 0.0639% (0.04 0.02 0.02) = 0.011% HN LYS+ 63 - HB VAL 80 18.38 +/- 1.28 1.867% * 0.1772% (0.12 0.02 0.02) = 0.004% HN LYS+ 55 - HB VAL 80 20.52 +/- 1.76 1.358% * 0.1287% (0.09 0.02 0.02) = 0.002% Distance limit 4.81 A violated in 0 structures by 0.42 A, kept. Peak 4244 (8.45, 2.23, 31.94 ppm): 14 chemical-shift based assignments, quality = 0.457, support = 6.05, residual support = 24.9: * O HN ARG+ 53 - HB2 PRO 52 3.45 +/- 0.60 55.740% * 99.3931% (0.46 10.0 6.05 24.88) = 99.950% kept HN CYS 123 - HB2 PRO 52 19.22 +/- 9.23 12.302% * 0.0920% (0.42 1.0 0.02 0.02) = 0.020% HN GLU- 107 - HB2 PRO 52 15.78 +/- 4.67 9.299% * 0.1146% (0.53 1.0 0.02 0.02) = 0.019% HN LYS+ 113 - HB2 PRO 52 15.12 +/- 6.40 9.962% * 0.0256% (0.12 1.0 0.02 0.02) = 0.005% HN LYS+ 117 - HB2 PRO 52 17.54 +/- 8.06 4.778% * 0.0256% (0.12 1.0 0.02 0.02) = 0.002% HN LEU 74 - HB2 PRO 52 20.24 +/- 1.25 0.338% * 0.1885% (0.87 1.0 0.02 0.02) = 0.001% HN LEU 74 - HB VAL 80 11.34 +/- 1.00 1.962% * 0.0275% (0.13 1.0 0.02 0.02) = 0.001% HN GLY 92 - HB2 PRO 52 19.67 +/- 2.81 0.599% * 0.0709% (0.33 1.0 0.02 0.02) = 0.001% HN GLY 92 - HB VAL 80 12.86 +/- 2.48 2.304% * 0.0103% (0.05 1.0 0.02 0.02) = 0.000% HN CYS 123 - HB VAL 80 26.61 +/-10.85 0.699% * 0.0134% (0.06 1.0 0.02 0.02) = 0.000% HN GLU- 107 - HB VAL 80 23.50 +/- 4.97 0.455% * 0.0167% (0.08 1.0 0.02 0.02) = 0.000% HN ARG+ 53 - HB VAL 80 20.52 +/- 1.19 0.334% * 0.0145% (0.07 1.0 0.02 0.02) = 0.000% HN LYS+ 117 - HB VAL 80 23.86 +/- 8.70 0.853% * 0.0037% (0.02 1.0 0.02 0.02) = 0.000% HN LYS+ 113 - HB VAL 80 23.02 +/- 6.75 0.376% * 0.0037% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.01 A, kept. Peak 4245 (9.07, 1.61, 31.96 ppm): 2 chemical-shift based assignments, quality = 0.814, support = 4.87, residual support = 13.5: * HN GLU- 54 - HB3 PRO 52 2.84 +/- 0.77 99.132% * 99.5884% (0.81 4.87 13.48) = 99.996% kept HN LYS+ 66 - HB3 PRO 52 15.30 +/- 1.88 0.868% * 0.4116% (0.82 0.02 0.02) = 0.004% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 4246 (7.77, 1.95, 32.81 ppm): 30 chemical-shift based assignments, quality = 0.485, support = 2.7, residual support = 8.1: * HN ALA 37 - HB2 PRO 35 3.45 +/- 0.66 61.472% * 89.3027% (0.49 2.71 8.13) = 99.713% kept HN THR 46 - HB2 PRO 35 11.08 +/- 1.64 3.549% * 0.9292% (0.69 0.02 0.02) = 0.060% HN THR 46 - HB3 LYS+ 55 13.38 +/- 2.62 2.829% * 0.8740% (0.65 0.02 0.02) = 0.045% HN VAL 87 - HB2 PRO 35 16.29 +/- 3.59 2.023% * 0.8751% (0.65 0.02 0.02) = 0.032% HN VAL 87 - HB VAL 13 16.58 +/- 4.17 1.936% * 0.5301% (0.39 0.02 0.02) = 0.019% HN SER 124 - HB3 LYS+ 55 22.28 +/- 8.54 1.442% * 0.6694% (0.49 0.02 0.02) = 0.018% HN VAL 125 - HB3 LYS+ 55 22.43 +/- 8.81 1.605% * 0.5705% (0.42 0.02 0.02) = 0.017% HN ALA 93 - HB2 PRO 35 14.56 +/- 4.03 3.179% * 0.2369% (0.18 0.02 0.02) = 0.014% HN SER 124 - HB VAL 13 26.58 +/- 9.79 1.693% * 0.4311% (0.32 0.02 0.02) = 0.013% HN VAL 87 - HB2 PRO 116 24.86 +/-11.30 4.691% * 0.1148% (0.08 0.02 0.02) = 0.010% HN ALA 37 - HB3 LYS+ 55 22.25 +/- 3.00 0.868% * 0.6194% (0.46 0.02 0.02) = 0.010% HN VAL 87 - HB3 LYS+ 55 22.16 +/- 3.00 0.458% * 0.8231% (0.61 0.02 0.02) = 0.007% HN VAL 125 - HB VAL 13 26.68 +/-10.65 0.915% * 0.3674% (0.27 0.02 0.02) = 0.006% HN THR 46 - HB VAL 13 19.71 +/- 3.86 0.552% * 0.5629% (0.42 0.02 0.02) = 0.006% HN SER 124 - HB2 PRO 35 30.38 +/-11.42 0.360% * 0.7117% (0.53 0.02 0.02) = 0.005% HN THR 46 - HB2 PRO 116 20.12 +/- 7.78 2.019% * 0.1219% (0.09 0.02 0.02) = 0.004% HN SER 124 - HB2 PRO 116 15.07 +/- 3.18 2.044% * 0.0934% (0.07 0.02 0.02) = 0.003% HN ALA 37 - HB VAL 13 21.30 +/- 3.49 0.398% * 0.3989% (0.29 0.02 0.02) = 0.003% HN ALA 93 - HB3 LYS+ 55 21.71 +/- 3.28 0.689% * 0.2228% (0.16 0.02 0.02) = 0.003% HN THR 46 - HB2 GLU- 75 14.45 +/- 1.05 1.005% * 0.1382% (0.10 0.02 0.02) = 0.003% HN ALA 93 - HB VAL 13 16.24 +/- 2.73 0.907% * 0.1435% (0.11 0.02 0.02) = 0.002% HN VAL 125 - HB2 PRO 35 31.29 +/-11.28 0.205% * 0.6065% (0.45 0.02 0.02) = 0.002% HN VAL 125 - HB2 PRO 116 16.63 +/- 3.86 1.258% * 0.0796% (0.06 0.02 0.02) = 0.002% HN ALA 37 - HB2 PRO 116 25.76 +/-10.38 1.051% * 0.0864% (0.06 0.02 0.02) = 0.002% HN ALA 37 - HB2 GLU- 75 16.82 +/- 1.28 0.705% * 0.0979% (0.07 0.02 0.02) = 0.001% HN VAL 87 - HB2 GLU- 75 21.17 +/- 2.00 0.358% * 0.1302% (0.10 0.02 0.02) = 0.001% HN ALA 93 - HB2 PRO 116 25.89 +/- 9.89 1.152% * 0.0311% (0.02 0.02 0.02) = 0.001% HN ALA 93 - HB2 GLU- 75 20.97 +/- 2.65 0.427% * 0.0352% (0.03 0.02 0.02) = 0.000% HN SER 124 - HB2 GLU- 75 33.97 +/- 9.34 0.101% * 0.1059% (0.08 0.02 0.02) = 0.000% HN VAL 125 - HB2 GLU- 75 34.10 +/-10.17 0.110% * 0.0902% (0.07 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.03 A, kept. Peak 4247 (1.95, 1.95, 32.81 ppm): 5 diagonal assignments: * HB2 PRO 35 - HB2 PRO 35 (1.00) kept HB3 LYS+ 55 - HB3 LYS+ 55 (0.87) kept HB VAL 13 - HB VAL 13 (0.58) kept HB2 GLU- 75 - HB2 GLU- 75 (0.11) kept HB2 PRO 116 - HB2 PRO 116 (0.06) kept Peak 4248 (3.86, 1.95, 32.81 ppm): 55 chemical-shift based assignments, quality = 0.25, support = 2.57, residual support = 16.6: * O HD3 PRO 35 - HB2 PRO 35 3.95 +/- 0.22 16.279% * 82.5650% (0.28 10.0 2.58 16.34) = 88.059% kept O HD2 PRO 116 - HB2 PRO 116 4.04 +/- 0.21 15.954% * 8.6721% (0.03 10.0 2.87 22.41) = 9.065% kept HA LYS+ 117 - HB2 PRO 116 4.15 +/- 0.56 15.092% * 2.0166% (0.08 1.0 1.60 8.93) = 1.994% kept HA2 GLY 114 - HB2 PRO 116 6.10 +/- 0.48 4.864% * 1.3096% (0.12 1.0 0.75 4.67) = 0.417% kept HB3 SER 77 - HB2 GLU- 75 4.75 +/- 1.54 15.173% * 0.1946% (0.13 1.0 0.10 0.02) = 0.193% kept HB3 SER 27 - HB3 LYS+ 55 11.95 +/- 4.02 6.820% * 0.1919% (0.65 1.0 0.02 0.02) = 0.086% HA LYS+ 117 - HB3 LYS+ 55 18.84 +/- 7.62 2.835% * 0.1807% (0.61 1.0 0.02 0.02) = 0.034% HB3 SER 88 - HB2 PRO 35 16.53 +/- 4.43 1.197% * 0.2809% (0.95 1.0 0.02 0.02) = 0.022% HA LYS+ 117 - HB2 PRO 35 25.65 +/-11.32 1.185% * 0.1921% (0.65 1.0 0.02 0.02) = 0.015% HA2 GLY 114 - HB VAL 13 22.55 +/- 9.58 1.368% * 0.1613% (0.54 1.0 0.02 0.02) = 0.014% HA2 GLY 114 - HB3 LYS+ 55 15.56 +/- 6.62 0.852% * 0.2505% (0.84 1.0 0.02 0.02) = 0.014% HB3 SER 27 - HB VAL 13 14.24 +/- 4.36 1.318% * 0.1236% (0.42 1.0 0.02 0.02) = 0.011% HA GLU- 45 - HB3 LYS+ 55 12.89 +/- 2.67 0.768% * 0.1807% (0.61 1.0 0.02 0.02) = 0.009% HB2 SER 85 - HB2 PRO 35 15.89 +/- 3.13 0.479% * 0.2741% (0.92 1.0 0.02 0.02) = 0.009% HA GLU- 45 - HB2 PRO 35 14.04 +/- 1.88 0.491% * 0.1921% (0.65 1.0 0.02 0.02) = 0.006% HB3 SER 88 - HB VAL 13 16.23 +/- 3.56 0.418% * 0.1702% (0.57 1.0 0.02 0.02) = 0.005% HA2 GLY 114 - HB2 PRO 35 26.09 +/- 9.38 0.255% * 0.2663% (0.90 1.0 0.02 0.02) = 0.004% HB2 SER 85 - HB VAL 13 17.81 +/- 3.50 0.342% * 0.1660% (0.56 1.0 0.02 0.02) = 0.004% HD2 PRO 116 - HB3 LYS+ 55 15.98 +/- 6.81 0.827% * 0.0622% (0.21 1.0 0.02 0.02) = 0.003% HB2 SER 85 - HB2 PRO 116 23.30 +/-10.21 1.357% * 0.0360% (0.12 1.0 0.02 0.02) = 0.003% HD2 PRO 86 - HB2 PRO 35 15.43 +/- 3.58 0.719% * 0.0520% (0.18 1.0 0.02 0.02) = 0.002% HB2 SER 85 - HB3 LYS+ 55 19.68 +/- 1.85 0.142% * 0.2578% (0.87 1.0 0.02 0.02) = 0.002% HB3 SER 77 - HB2 PRO 35 19.75 +/- 1.22 0.135% * 0.2663% (0.90 1.0 0.02 0.02) = 0.002% HB3 SER 88 - HB2 PRO 116 26.24 +/-10.78 0.942% * 0.0368% (0.12 1.0 0.02 0.02) = 0.002% HD2 PRO 116 - HB VAL 13 22.69 +/- 9.09 0.852% * 0.0400% (0.13 1.0 0.02 0.02) = 0.002% HD3 PRO 35 - HB3 LYS+ 55 17.77 +/- 2.86 0.388% * 0.0777% (0.26 1.0 0.02 0.02) = 0.002% HB3 SER 88 - HB3 LYS+ 55 22.90 +/- 2.82 0.098% * 0.2642% (0.89 1.0 0.02 0.02) = 0.002% HD2 PRO 116 - HB2 PRO 35 25.60 +/- 9.66 0.329% * 0.0661% (0.22 1.0 0.02 0.02) = 0.001% HA LYS+ 117 - HB VAL 13 24.70 +/- 8.57 0.187% * 0.1164% (0.39 1.0 0.02 0.02) = 0.001% HA2 GLY 92 - HB2 PRO 35 16.29 +/- 3.76 0.467% * 0.0458% (0.15 1.0 0.02 0.02) = 0.001% HD3 PRO 35 - HB2 PRO 116 23.02 +/-10.02 1.755% * 0.0108% (0.04 1.0 0.02 0.02) = 0.001% HD3 PRO 35 - HB VAL 13 17.19 +/- 3.83 0.363% * 0.0500% (0.17 1.0 0.02 0.02) = 0.001% HB3 SER 27 - HB2 PRO 35 22.91 +/- 1.27 0.083% * 0.2040% (0.69 1.0 0.02 0.02) = 0.001% HA GLU- 45 - HB VAL 13 21.56 +/- 4.14 0.137% * 0.1164% (0.39 1.0 0.02 0.02) = 0.001% HB3 SER 27 - HB2 PRO 116 21.31 +/- 6.70 0.578% * 0.0268% (0.09 1.0 0.02 0.02) = 0.001% HB3 SER 77 - HB3 LYS+ 55 26.89 +/- 2.93 0.058% * 0.2505% (0.84 1.0 0.02 0.02) = 0.001% HB2 SER 85 - HB2 GLU- 75 16.44 +/- 2.61 0.301% * 0.0408% (0.14 1.0 0.02 0.02) = 0.001% HA2 GLY 92 - HB VAL 13 16.00 +/- 3.89 0.436% * 0.0278% (0.09 1.0 0.02 0.02) = 0.001% HA GLU- 45 - HB2 GLU- 75 15.66 +/- 1.61 0.359% * 0.0286% (0.10 1.0 0.02 0.02) = 0.001% HA GLU- 45 - HB2 PRO 116 19.84 +/- 7.36 0.384% * 0.0252% (0.08 1.0 0.02 0.02) = 0.001% HD2 PRO 86 - HB VAL 13 18.15 +/- 3.85 0.299% * 0.0315% (0.11 1.0 0.02 0.02) = 0.001% HD2 PRO 86 - HB2 PRO 116 24.45 +/-11.57 1.311% * 0.0068% (0.02 1.0 0.02 0.02) = 0.001% HD2 PRO 86 - HB3 LYS+ 55 21.24 +/- 2.53 0.122% * 0.0489% (0.16 1.0 0.02 0.02) = 0.000% HB3 SER 77 - HB VAL 13 31.99 +/- 2.35 0.031% * 0.1613% (0.54 1.0 0.02 0.02) = 0.000% HA2 GLY 92 - HB3 LYS+ 55 22.91 +/- 3.00 0.103% * 0.0431% (0.15 1.0 0.02 0.02) = 0.000% HB3 SER 88 - HB2 GLU- 75 23.70 +/- 2.95 0.093% * 0.0418% (0.14 1.0 0.02 0.02) = 0.000% HA2 GLY 92 - HB2 PRO 116 27.12 +/-10.41 0.595% * 0.0060% (0.02 1.0 0.02 0.02) = 0.000% HB3 SER 27 - HB2 GLU- 75 23.59 +/- 2.08 0.084% * 0.0303% (0.10 1.0 0.02 0.02) = 0.000% HA2 GLY 114 - HB2 GLU- 75 27.56 +/- 5.76 0.063% * 0.0396% (0.13 1.0 0.02 0.02) = 0.000% HD3 PRO 35 - HB2 GLU- 75 17.54 +/- 1.74 0.200% * 0.0123% (0.04 1.0 0.02 0.02) = 0.000% HA LYS+ 117 - HB2 GLU- 75 29.14 +/- 7.11 0.083% * 0.0286% (0.10 1.0 0.02 0.02) = 0.000% HB3 SER 77 - HB2 PRO 116 30.86 +/- 6.92 0.052% * 0.0349% (0.12 1.0 0.02 0.02) = 0.000% HD2 PRO 86 - HB2 GLU- 75 17.79 +/- 2.19 0.210% * 0.0077% (0.03 1.0 0.02 0.02) = 0.000% HA2 GLY 92 - HB2 GLU- 75 23.05 +/- 2.87 0.101% * 0.0068% (0.02 1.0 0.02 0.02) = 0.000% HD2 PRO 116 - HB2 GLU- 75 27.73 +/- 5.68 0.063% * 0.0098% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 4249 (8.89, 1.95, 32.81 ppm): 15 chemical-shift based assignments, quality = 0.946, support = 4.53, residual support = 17.0: * O HN ASP- 36 - HB2 PRO 35 3.46 +/- 0.25 79.733% * 99.5943% (0.95 10.0 4.53 16.95) = 99.994% kept HN GLN 102 - HB3 LYS+ 55 11.26 +/- 3.32 6.442% * 0.0407% (0.39 1.0 0.02 0.02) = 0.003% HN ILE 68 - HB3 LYS+ 55 15.49 +/- 2.85 1.129% * 0.0338% (0.32 1.0 0.02 0.02) = 0.000% HN ASP- 36 - HB VAL 13 20.24 +/- 3.82 0.624% * 0.0603% (0.57 1.0 0.02 0.02) = 0.000% HN ASP- 36 - HB3 LYS+ 55 22.71 +/- 2.87 0.343% * 0.0937% (0.89 1.0 0.02 0.02) = 0.000% HN ASP- 36 - HB2 PRO 116 26.03 +/-11.24 1.978% * 0.0131% (0.12 1.0 0.02 0.02) = 0.000% HN ILE 68 - HB2 GLU- 75 9.79 +/- 0.85 3.979% * 0.0053% (0.05 1.0 0.02 0.02) = 0.000% HN ILE 68 - HB2 PRO 35 19.25 +/- 1.06 0.484% * 0.0359% (0.34 1.0 0.02 0.02) = 0.000% HN GLN 102 - HB VAL 13 22.37 +/- 4.69 0.614% * 0.0262% (0.25 1.0 0.02 0.02) = 0.000% HN GLN 102 - HB2 PRO 116 17.75 +/- 5.43 1.850% * 0.0057% (0.05 1.0 0.02 0.02) = 0.000% HN ASP- 36 - HB2 GLU- 75 18.15 +/- 1.62 0.636% * 0.0148% (0.14 1.0 0.02 0.02) = 0.000% HN GLN 102 - HB2 PRO 35 25.45 +/- 1.99 0.217% * 0.0433% (0.41 1.0 0.02 0.02) = 0.000% HN ILE 68 - HB VAL 13 23.02 +/- 3.30 0.360% * 0.0218% (0.21 1.0 0.02 0.02) = 0.000% HN ILE 68 - HB2 PRO 116 22.13 +/- 6.01 1.194% * 0.0047% (0.04 1.0 0.02 0.02) = 0.000% HN GLN 102 - HB2 GLU- 75 20.57 +/- 1.64 0.418% * 0.0064% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 4250 (3.86, 2.14, 27.70 ppm): 22 chemical-shift based assignments, quality = 0.2, support = 0.02, residual support = 0.02: T HD2 PRO 116 - HG2 PRO 112 9.13 +/- 2.35 16.561% * 10.3051% (0.09 10.00 0.02 0.02) = 30.033% kept T HA GLU- 45 - HG2 PRO 112 18.14 +/- 4.69 3.536% * 29.9433% (0.27 10.00 0.02 0.02) = 18.632% kept HA2 GLY 114 - HG2 PRO 112 7.95 +/- 1.50 21.944% * 4.1512% (0.37 1.00 0.02 0.02) = 16.031% kept T HD3 PRO 35 - HG2 PRO 112 21.85 +/- 7.45 6.170% * 12.8695% (0.11 10.00 0.02 0.02) = 13.973% kept HB3 SER 27 - HG2 PRO 112 15.48 +/- 5.15 6.833% * 3.1795% (0.28 1.00 0.02 0.02) = 3.823% kept HA2 GLY 114 - HG2 PRO 104 15.62 +/- 4.76 7.556% * 2.0689% (0.18 1.00 0.02 0.02) = 2.751% kept HA LYS+ 117 - HG2 PRO 112 14.12 +/- 3.41 4.712% * 2.9943% (0.27 1.00 0.02 0.02) = 2.483% kept T HD2 PRO 86 - HG2 PRO 112 22.68 +/- 6.85 1.670% * 8.1063% (0.07 10.00 0.02 0.02) = 2.382% kept HB3 SER 88 - HG2 PRO 112 24.71 +/- 7.36 2.732% * 4.3786% (0.39 1.00 0.02 0.02) = 2.105% kept HB2 SER 85 - HG2 PRO 112 20.92 +/- 6.27 2.482% * 4.2728% (0.38 1.00 0.02 0.02) = 1.866% kept HB3 SER 27 - HG2 PRO 104 15.92 +/- 4.36 5.181% * 1.5847% (0.14 1.00 0.02 0.02) = 1.445% kept HB3 SER 88 - HG2 PRO 104 28.03 +/- 7.15 2.539% * 2.1823% (0.19 1.00 0.02 0.02) = 0.975% kept HB2 SER 85 - HG2 PRO 104 22.95 +/- 5.34 1.921% * 2.1296% (0.19 1.00 0.02 0.02) = 0.720% kept HA LYS+ 117 - HG2 PRO 104 20.26 +/- 4.73 2.030% * 1.4924% (0.13 1.00 0.02 0.02) = 0.533% kept HB3 SER 77 - HG2 PRO 112 28.37 +/- 4.76 0.707% * 4.1512% (0.37 1.00 0.02 0.02) = 0.516% kept HD2 PRO 116 - HG2 PRO 104 16.58 +/- 4.59 5.358% * 0.5136% (0.05 1.00 0.02 0.02) = 0.484% kept HA GLU- 45 - HG2 PRO 104 20.73 +/- 4.31 1.779% * 1.4924% (0.13 1.00 0.02 0.02) = 0.467% kept HA2 GLY 92 - HG2 PRO 112 24.59 +/- 8.10 2.490% * 0.7142% (0.06 1.00 0.02 0.02) = 0.313% kept HB3 SER 77 - HG2 PRO 104 28.67 +/- 3.39 0.609% * 2.0689% (0.18 1.00 0.02 0.02) = 0.222% kept HD2 PRO 86 - HG2 PRO 104 25.09 +/- 5.62 1.273% * 0.4040% (0.04 1.00 0.02 0.02) = 0.091% HD3 PRO 35 - HG2 PRO 104 26.96 +/- 4.73 0.690% * 0.6414% (0.06 1.00 0.02 0.02) = 0.078% HA2 GLY 92 - HG2 PRO 104 28.72 +/- 5.84 1.228% * 0.3559% (0.03 1.00 0.02 0.02) = 0.077% Distance limit 3.68 A violated in 17 structures by 3.19 A, eliminated. Peak unassigned. Peak 4251 (3.86, 3.86, 51.25 ppm): 3 diagonal assignments: * HD3 PRO 35 - HD3 PRO 35 (0.14) kept HD2 PRO 86 - HD2 PRO 86 (0.07) kept HD2 PRO 116 - HD2 PRO 116 (0.06) kept Peak 4252 (2.58, 2.07, 27.70 ppm): 1 diagonal assignment: HG2 PRO 112 - HG2 PRO 112 (0.07) kept Reference assignment not found: HB3 PRO 35 - HG3 PRO 35 Peak 4253 (2.07, 2.07, 27.70 ppm): 2 diagonal assignments: HG2 PRO 112 - HG2 PRO 112 (0.26) kept HG3 PRO 86 - HG3 PRO 86 (0.08) kept Reference assignment not found: HG3 PRO 35 - HG3 PRO 35 Peak 4254 (2.58, 3.86, 51.25 ppm): 20 chemical-shift based assignments, quality = 0.458, support = 2.76, residual support = 15.2: O T HB3 PRO 35 - HD3 PRO 35 3.82 +/- 0.21 23.679% * 93.0378% (0.49 10.0 10.00 2.70 16.34) = 91.602% kept HB2 PHE 34 - HD3 PRO 35 3.03 +/- 0.82 40.086% * 4.9828% (0.15 1.0 1.00 3.47 2.29) = 8.305% kept T HG2 PRO 112 - HD3 PRO 116 9.83 +/- 2.95 11.486% * 0.0515% (0.03 1.0 10.00 0.02 0.02) = 0.025% T HB3 PRO 35 - HD2 PRO 86 15.58 +/- 3.59 0.672% * 0.7174% (0.38 1.0 10.00 0.02 0.02) = 0.020% T HG2 PRO 112 - HD2 PRO 116 9.13 +/- 2.35 5.060% * 0.0939% (0.05 1.0 10.00 0.02 0.02) = 0.020% T HB3 PRO 35 - HD2 PRO 116 25.59 +/- 9.69 0.399% * 0.4955% (0.26 1.0 10.00 0.02 0.02) = 0.008% T HG2 PRO 112 - HD3 PRO 35 21.85 +/- 7.45 0.740% * 0.1762% (0.09 1.0 10.00 0.02 0.02) = 0.005% HB2 PHE 34 - HD2 PRO 86 11.71 +/- 3.53 5.641% * 0.0221% (0.12 1.0 1.00 0.02 0.02) = 0.005% HB2 PHE 34 - HD3 PRO 86 12.14 +/- 3.51 3.902% * 0.0117% (0.06 1.0 1.00 0.02 0.02) = 0.002% HG2 MET 118 - HD2 PRO 116 9.13 +/- 1.11 1.724% * 0.0204% (0.11 1.0 1.00 0.02 0.02) = 0.001% HG2 MET 118 - HD3 PRO 116 8.04 +/- 1.10 2.604% * 0.0112% (0.06 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 35 - HD3 PRO 86 15.94 +/- 3.43 0.646% * 0.0378% (0.20 1.0 1.00 0.02 0.02) = 0.001% HG2 MET 118 - HD2 PRO 86 26.46 +/-12.43 0.780% * 0.0295% (0.15 1.0 1.00 0.02 0.02) = 0.001% T HG2 PRO 112 - HD2 PRO 86 22.68 +/- 6.85 0.164% * 0.1359% (0.07 1.0 10.00 0.02 0.02) = 0.001% HB3 PRO 35 - HD3 PRO 116 25.34 +/- 9.75 0.535% * 0.0272% (0.14 1.0 1.00 0.02 0.02) = 0.001% T HG2 PRO 112 - HD3 PRO 86 22.87 +/- 7.09 0.174% * 0.0717% (0.04 1.0 10.00 0.02 0.02) = 0.001% HG2 MET 118 - HD3 PRO 86 26.69 +/-12.50 0.776% * 0.0156% (0.08 1.0 1.00 0.02 0.02) = 0.001% HB2 PHE 34 - HD2 PRO 116 22.57 +/- 8.39 0.345% * 0.0153% (0.08 1.0 1.00 0.02 0.02) = 0.000% HG2 MET 118 - HD3 PRO 35 26.23 +/- 9.19 0.134% * 0.0382% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB2 PHE 34 - HD3 PRO 116 22.38 +/- 8.49 0.452% * 0.0084% (0.04 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 4256 (7.90, 4.29, 55.60 ppm): 2 chemical-shift based assignments, quality = 0.362, support = 3.49, residual support = 27.9: * O HN LEU 90 - HA LEU 90 2.83 +/- 0.07 99.695% * 99.8622% (0.36 10.0 3.49 27.90) = 100.000% kept HN LYS+ 44 - HA LEU 90 20.29 +/- 2.12 0.305% * 0.1378% (0.50 1.0 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 4257 (7.89, 1.62, 42.51 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 4258 (1.15, 1.72, 31.21 ppm): 7 chemical-shift based assignments, quality = 0.777, support = 1.62, residual support = 3.09: QB ALA 33 - HB2 GLN 16 7.60 +/- 2.58 31.317% * 74.1828% (0.90 1.88 3.99) = 74.137% kept HG3 LYS+ 32 - HB2 GLN 16 6.42 +/- 2.07 40.906% * 17.6576% (0.43 0.94 0.58) = 23.050% kept QG2 THR 106 - HB2 GLN 16 16.53 +/- 5.40 12.488% * 6.5670% (0.43 0.35 0.02) = 2.617% kept HB2 LEU 43 - HB2 GLN 16 11.91 +/- 1.11 6.267% * 0.4731% (0.54 0.02 0.02) = 0.095% HG3 PRO 59 - HB2 GLN 16 16.34 +/- 2.90 2.632% * 0.6691% (0.76 0.02 0.02) = 0.056% HD3 LYS+ 111 - HB2 GLN 16 18.68 +/- 6.32 3.214% * 0.2850% (0.32 0.02 0.02) = 0.029% HB2 LEU 74 - HB2 GLN 16 17.02 +/- 1.51 3.176% * 0.1654% (0.19 0.02 0.02) = 0.017% Distance limit 3.93 A violated in 7 structures by 1.18 A, kept. Peak 4259 (1.16, 1.89, 31.12 ppm): 5 chemical-shift based assignments, quality = 0.453, support = 1.45, residual support = 3.98: T QB ALA 33 - HB3 GLN 16 7.89 +/- 2.50 49.442% * 99.0120% (0.45 10.00 1.45 3.99) = 99.736% kept QG2 THR 106 - HB3 GLN 16 16.92 +/- 5.80 18.488% * 0.2583% (0.86 1.00 0.02 0.02) = 0.097% HB2 LEU 43 - HB3 GLN 16 13.11 +/- 1.10 17.060% * 0.2743% (0.91 1.00 0.02 0.02) = 0.095% HG3 PRO 59 - HB3 GLN 16 17.17 +/- 2.77 8.471% * 0.2743% (0.91 1.00 0.02 0.02) = 0.047% HB2 LEU 74 - HB3 GLN 16 18.18 +/- 1.73 6.540% * 0.1810% (0.60 1.00 0.02 0.02) = 0.024% Distance limit 3.95 A violated in 15 structures by 4.05 A, eliminated. Peak unassigned. Peak 4260 (8.19, 2.24, 33.89 ppm): 28 chemical-shift based assignments, quality = 0.481, support = 4.77, residual support = 69.7: * HN GLN 16 - HG3 GLN 16 3.83 +/- 0.92 40.551% * 76.1453% (0.47 5.07 74.46) = 93.419% kept HN ALA 33 - HG3 GLN 16 8.91 +/- 2.87 11.155% * 11.3979% (0.81 0.45 3.99) = 3.847% kept HN ALA 11 - HG3 GLN 16 9.06 +/- 2.88 13.488% * 4.8313% (0.26 0.59 0.02) = 1.971% kept HN VAL 94 - HG3 GLN 16 12.05 +/- 2.76 4.249% * 3.6405% (0.15 0.78 0.02) = 0.468% kept HN VAL 105 - HG3 GLN 102 8.07 +/- 1.56 7.890% * 0.8903% (0.15 0.18 0.42) = 0.213% kept HN GLN 16 - HG3 GLN 102 21.39 +/- 4.14 1.933% * 0.2800% (0.44 0.02 0.02) = 0.016% HN ALA 11 - HG3 GLN 102 23.02 +/- 6.12 2.423% * 0.1526% (0.24 0.02 0.02) = 0.011% HN GLU- 45 - HG3 GLN 16 15.46 +/- 2.54 1.292% * 0.1989% (0.31 0.02 0.02) = 0.008% HN ALA 33 - HG3 MET 97 13.91 +/- 1.43 1.180% * 0.1879% (0.30 0.02 0.02) = 0.007% HN VAL 105 - HG3 GLN 16 20.53 +/- 4.34 1.795% * 0.1049% (0.17 0.02 0.02) = 0.006% HN GLU- 45 - HG3 MET 97 11.20 +/- 1.77 2.479% * 0.0731% (0.12 0.02 0.02) = 0.005% HN GLN 16 - HG3 MET 97 13.19 +/- 1.13 1.294% * 0.1103% (0.17 0.02 0.02) = 0.004% HN SER 41 - HG3 MET 97 11.26 +/- 1.92 2.864% * 0.0486% (0.08 0.02 0.02) = 0.004% HN GLU- 45 - HG3 GLN 102 17.64 +/- 2.76 0.655% * 0.1856% (0.29 0.02 0.02) = 0.004% HN ALA 33 - HG3 GLN 102 23.94 +/- 2.80 0.250% * 0.4772% (0.75 0.02 0.02) = 0.004% HN VAL 94 - HG3 MET 97 10.75 +/- 1.20 2.753% * 0.0341% (0.05 0.02 0.02) = 0.003% HN SER 41 - HG3 GLN 16 18.71 +/- 1.70 0.532% * 0.1322% (0.21 0.02 0.02) = 0.002% HN SER 41 - HG3 GLN 102 21.01 +/- 2.51 0.374% * 0.1233% (0.20 0.02 0.02) = 0.001% HN ALA 11 - HG3 MET 97 16.45 +/- 2.96 0.692% * 0.0601% (0.10 0.02 0.02) = 0.001% HN GLN 16 - HG3 MET 126 29.84 +/-10.32 0.251% * 0.1598% (0.25 0.02 0.02) = 0.001% HN ALA 33 - HG3 MET 126 32.18 +/-10.38 0.132% * 0.2723% (0.43 0.02 0.02) = 0.001% HN VAL 105 - HG3 MET 97 17.54 +/- 3.15 0.594% * 0.0385% (0.06 0.02 0.02) = 0.001% HN ALA 11 - HG3 MET 126 31.29 +/-12.15 0.259% * 0.0871% (0.14 0.02 0.02) = 0.001% HN VAL 94 - HG3 GLN 102 23.20 +/- 3.00 0.252% * 0.0866% (0.14 0.02 0.02) = 0.001% HN VAL 105 - HG3 MET 126 28.92 +/- 6.95 0.270% * 0.0558% (0.09 0.02 0.02) = 0.000% HN GLU- 45 - HG3 MET 126 32.66 +/- 8.82 0.141% * 0.1059% (0.17 0.02 0.02) = 0.000% HN VAL 94 - HG3 MET 126 31.71 +/-11.87 0.169% * 0.0494% (0.08 0.02 0.02) = 0.000% HN SER 41 - HG3 MET 126 35.30 +/-10.19 0.085% * 0.0704% (0.11 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.13 A, kept. Peak 4261 (4.71, 2.10, 33.89 ppm): 14 chemical-shift based assignments, quality = 0.448, support = 3.93, residual support = 74.4: * O HA GLN 16 - HG2 GLN 16 2.90 +/- 0.58 56.478% * 99.3153% (0.45 10.0 3.93 74.46) = 99.951% kept HA2 GLY 30 - HG2 GLN 16 7.21 +/- 2.98 17.651% * 0.0933% (0.42 1.0 0.02 0.02) = 0.029% HA LYS+ 20 - HG2 GLN 16 9.72 +/- 2.36 6.689% * 0.0609% (0.27 1.0 0.02 0.02) = 0.007% HA VAL 99 - HB VAL 65 6.82 +/- 2.20 8.415% * 0.0363% (0.16 1.0 0.02 0.02) = 0.005% HA THR 61 - HB VAL 65 7.71 +/- 1.92 5.416% * 0.0363% (0.16 1.0 0.02 0.02) = 0.004% HA VAL 99 - HG2 GLN 16 15.87 +/- 2.13 0.459% * 0.1066% (0.48 1.0 0.02 0.02) = 0.001% HA THR 39 - HB VAL 65 14.02 +/- 1.78 1.030% * 0.0338% (0.15 1.0 0.02 0.02) = 0.001% HA THR 39 - HG2 GLN 16 17.65 +/- 1.73 0.344% * 0.0993% (0.45 1.0 0.02 0.02) = 0.001% HA THR 61 - HG2 GLN 16 18.27 +/- 3.47 0.253% * 0.1066% (0.48 1.0 0.02 0.02) = 0.000% HA ASN 89 - HG2 GLN 16 13.48 +/- 2.58 1.268% * 0.0188% (0.09 1.0 0.02 0.02) = 0.000% HA LYS+ 20 - HB VAL 65 12.93 +/- 2.05 0.896% * 0.0207% (0.09 1.0 0.02 0.02) = 0.000% HA GLN 16 - HB VAL 65 16.14 +/- 2.70 0.448% * 0.0338% (0.15 1.0 0.02 0.02) = 0.000% HA2 GLY 30 - HB VAL 65 15.59 +/- 2.10 0.470% * 0.0318% (0.14 1.0 0.02 0.02) = 0.000% HA ASN 89 - HB VAL 65 23.35 +/- 2.63 0.183% * 0.0064% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.02 A, kept. Peak 4264 (8.19, 2.10, 33.89 ppm): 14 chemical-shift based assignments, quality = 0.336, support = 4.21, residual support = 72.6: * HN GLN 16 - HG2 GLN 16 3.53 +/- 0.71 56.167% * 85.3582% (0.33 4.31 74.46) = 97.450% kept HN ALA 33 - HG2 GLN 16 8.99 +/- 2.47 11.161% * 8.3243% (0.57 0.25 3.99) = 1.888% kept HN ALA 11 - HG2 GLN 16 8.80 +/- 2.44 9.158% * 2.5561% (0.18 0.24 0.02) = 0.476% kept HN VAL 94 - HG2 GLN 16 12.27 +/- 3.07 2.801% * 2.6284% (0.10 0.43 0.02) = 0.150% kept HN GLU- 45 - HB VAL 65 8.03 +/- 2.03 12.067% * 0.0738% (0.06 0.02 0.02) = 0.018% HN GLU- 45 - HG2 GLN 16 16.31 +/- 2.36 0.965% * 0.2623% (0.22 0.02 0.02) = 0.005% HN VAL 105 - HG2 GLN 16 21.23 +/- 4.32 1.161% * 0.1383% (0.12 0.02 0.02) = 0.003% HN ALA 33 - HB VAL 65 17.89 +/- 2.34 0.581% * 0.1898% (0.16 0.02 0.02) = 0.002% HN SER 41 - HB VAL 65 11.92 +/- 1.98 2.207% * 0.0490% (0.04 0.02 0.02) = 0.002% HN GLN 16 - HB VAL 65 17.07 +/- 2.76 0.810% * 0.1113% (0.09 0.02 0.02) = 0.002% HN SER 41 - HG2 GLN 16 19.52 +/- 1.62 0.447% * 0.1743% (0.15 0.02 0.02) = 0.002% HN VAL 105 - HB VAL 65 15.17 +/- 4.22 1.490% * 0.0389% (0.03 0.02 0.02) = 0.001% HN ALA 11 - HB VAL 65 21.14 +/- 4.63 0.483% * 0.0607% (0.05 0.02 0.02) = 0.001% HN VAL 94 - HB VAL 65 19.12 +/- 2.05 0.503% * 0.0344% (0.03 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 4265 (2.09, 2.10, 33.89 ppm): 2 diagonal assignments: * HG2 GLN 16 - HG2 GLN 16 (0.39) kept HB VAL 65 - HB VAL 65 (0.14) kept Peak 4266 (1.89, 2.24, 33.79 ppm): 44 chemical-shift based assignments, quality = 0.813, support = 3.78, residual support = 63.9: * O HB3 GLN 16 - HG3 GLN 16 2.84 +/- 0.27 27.490% * 72.9247% (0.99 10.0 3.90 74.46) = 73.559% kept O HB3 GLN 102 - HG3 GLN 102 2.67 +/- 0.25 31.822% * 22.3304% (0.30 10.0 3.47 34.82) = 26.075% kept HG2 PRO 112 - HG3 GLN 102 11.98 +/- 7.44 3.926% * 1.1762% (0.16 1.0 2.04 1.93) = 0.169% kept HG2 GLU- 18 - HG3 GLN 16 8.75 +/- 1.74 1.589% * 2.6590% (0.99 1.0 0.73 5.35) = 0.155% kept HB2 PRO 112 - HG3 GLN 16 17.00 +/- 6.87 7.821% * 0.0513% (0.70 1.0 0.02 0.02) = 0.015% HD3 PRO 52 - HG3 GLN 16 8.81 +/- 3.73 6.823% * 0.0385% (0.52 1.0 0.02 0.02) = 0.010% HB2 PRO 112 - HG3 GLN 102 12.48 +/- 7.89 4.768% * 0.0322% (0.44 1.0 0.02 1.93) = 0.006% HB3 ARG+ 53 - HG3 MET 126 25.99 +/-11.93 5.167% * 0.0172% (0.23 1.0 0.02 0.02) = 0.003% HB3 ARG+ 53 - HG3 GLN 16 13.25 +/- 3.71 0.549% * 0.0559% (0.76 1.0 0.02 0.02) = 0.001% HG2 PRO 112 - HG3 GLN 16 16.87 +/- 6.32 1.379% * 0.0183% (0.25 1.0 0.02 0.02) = 0.001% HD3 PRO 52 - HG3 GLN 102 14.06 +/- 2.90 0.830% * 0.0241% (0.33 1.0 0.02 0.02) = 0.001% HB3 CYS 123 - HG3 MET 126 10.32 +/- 1.69 0.798% * 0.0202% (0.28 1.0 0.02 0.02) = 0.001% HG3 LYS+ 120 - HG3 GLN 102 24.15 +/- 7.71 0.406% * 0.0351% (0.48 1.0 0.02 0.02) = 0.001% HB3 GLN 102 - HG3 GLN 16 19.11 +/- 4.27 0.391% * 0.0356% (0.49 1.0 0.02 0.02) = 0.001% HB3 GLN 16 - HG3 GLN 102 19.55 +/- 4.16 0.296% * 0.0458% (0.62 1.0 0.02 0.02) = 0.000% HB3 ARG+ 53 - HG3 GLN 102 15.64 +/- 4.02 0.371% * 0.0351% (0.48 1.0 0.02 0.02) = 0.000% HB3 CYS 123 - HG3 GLN 16 23.25 +/- 8.45 0.143% * 0.0655% (0.89 1.0 0.02 0.02) = 0.000% HB3 ARG+ 84 - HG3 GLN 16 15.56 +/- 3.04 0.254% * 0.0356% (0.49 1.0 0.02 0.02) = 0.000% HB3 CYS 123 - HG3 GLN 102 24.59 +/- 8.17 0.197% * 0.0411% (0.56 1.0 0.02 0.02) = 0.000% HD3 LYS+ 63 - HG3 GLN 102 14.38 +/- 5.34 0.567% * 0.0142% (0.19 1.0 0.02 0.02) = 0.000% HG3 LYS+ 120 - HG3 GLN 16 22.65 +/- 7.87 0.103% * 0.0559% (0.76 1.0 0.02 0.02) = 0.000% HG3 LYS+ 120 - HG3 MET 126 15.81 +/- 3.08 0.308% * 0.0172% (0.23 1.0 0.02 0.02) = 0.000% HG2 GLU- 18 - HG3 MET 97 11.56 +/- 1.41 0.463% * 0.0102% (0.14 1.0 0.02 0.02) = 0.000% HD3 LYS+ 63 - HG3 GLN 16 22.51 +/- 4.44 0.189% * 0.0226% (0.31 1.0 0.02 0.02) = 0.000% HB3 GLN 16 - HG3 MET 97 12.65 +/- 1.54 0.350% * 0.0102% (0.14 1.0 0.02 0.02) = 0.000% HD3 PRO 52 - HG3 MET 126 27.02 +/-10.20 0.301% * 0.0118% (0.16 1.0 0.02 0.02) = 0.000% HB3 GLN 16 - HG3 MET 126 28.90 +/-10.17 0.154% * 0.0224% (0.31 1.0 0.02 0.02) = 0.000% HB3 ARG+ 84 - HG3 MET 97 10.39 +/- 1.41 0.675% * 0.0050% (0.07 1.0 0.02 0.02) = 0.000% HG2 GLU- 18 - HG3 GLN 102 23.04 +/- 2.74 0.062% * 0.0458% (0.62 1.0 0.02 0.02) = 0.000% HD3 PRO 52 - HG3 MET 97 11.91 +/- 1.51 0.444% * 0.0054% (0.07 1.0 0.02 0.02) = 0.000% HB2 PRO 112 - HG3 MET 97 17.80 +/- 5.87 0.177% * 0.0072% (0.10 1.0 0.02 0.02) = 0.000% HB2 PRO 112 - HG3 MET 126 23.59 +/- 5.16 0.077% * 0.0158% (0.22 1.0 0.02 0.02) = 0.000% HB3 ARG+ 84 - HG3 GLN 102 24.34 +/- 2.19 0.045% * 0.0223% (0.30 1.0 0.02 0.02) = 0.000% HB3 GLN 102 - HG3 MET 97 15.22 +/- 1.84 0.198% * 0.0050% (0.07 1.0 0.02 0.02) = 0.000% HB3 ARG+ 53 - HG3 MET 97 18.02 +/- 1.94 0.116% * 0.0078% (0.11 1.0 0.02 0.02) = 0.000% HG2 GLU- 18 - HG3 MET 126 31.15 +/-10.91 0.040% * 0.0224% (0.31 1.0 0.02 0.02) = 0.000% HB3 ARG+ 84 - HG3 MET 126 33.29 +/-12.94 0.074% * 0.0109% (0.15 1.0 0.02 0.02) = 0.000% HB3 CYS 123 - HG3 MET 97 26.15 +/- 9.26 0.078% * 0.0092% (0.13 1.0 0.02 0.02) = 0.000% HB3 GLN 102 - HG3 MET 126 30.08 +/- 8.84 0.061% * 0.0109% (0.15 1.0 0.02 0.02) = 0.000% HG3 LYS+ 120 - HG3 MET 97 25.78 +/- 8.07 0.069% * 0.0078% (0.11 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - HG3 MET 97 17.23 +/- 5.59 0.202% * 0.0026% (0.04 1.0 0.02 0.02) = 0.000% HD3 LYS+ 63 - HG3 MET 97 17.51 +/- 2.70 0.129% * 0.0032% (0.04 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - HG3 MET 126 23.75 +/- 5.19 0.067% * 0.0056% (0.08 1.0 0.02 0.02) = 0.000% HD3 LYS+ 63 - HG3 MET 126 34.32 +/- 7.92 0.028% * 0.0069% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 4267 (1.69, 2.24, 33.79 ppm): 36 chemical-shift based assignments, quality = 0.167, support = 3.47, residual support = 55.0: * O HB2 GLN 16 - HG3 GLN 16 2.53 +/- 0.19 29.663% * 51.2738% (0.20 10.0 1.00 4.22 74.46) = 70.645% kept O HB3 MET 126 - HG3 MET 126 2.84 +/- 0.24 22.016% * 14.9615% (0.12 10.0 1.00 1.00 0.69) = 15.300% kept O T HB3 MET 97 - HG3 MET 97 2.67 +/- 0.24 25.543% * 11.2036% (0.04 10.0 10.00 2.45 17.14) = 13.292% kept HG13 ILE 19 - HG3 GLN 16 10.31 +/- 0.93 0.468% * 11.9149% (0.96 1.0 1.00 0.95 1.27) = 0.259% kept HG13 ILE 19 - HG3 MET 97 6.70 +/- 1.50 2.997% * 1.3109% (0.13 1.0 1.00 0.75 6.65) = 0.182% kept T HG2 PRO 52 - HG3 GLN 16 10.50 +/- 3.71 0.933% * 2.5909% (1.00 1.0 10.00 0.02 0.02) = 0.112% kept T HG2 PRO 52 - HG3 GLN 102 13.86 +/- 3.86 1.229% * 1.6263% (0.63 1.0 10.00 0.02 0.02) = 0.093% HD3 LYS+ 55 - HG3 GLN 102 13.36 +/- 4.34 6.760% * 0.1459% (0.56 1.0 1.00 0.02 0.02) = 0.046% T HB3 MET 97 - HG3 GLN 16 13.07 +/- 2.34 0.400% * 0.7997% (0.31 1.0 10.00 0.02 0.02) = 0.015% T HG2 PRO 52 - HG3 MET 126 26.21 +/-10.78 0.385% * 0.7973% (0.31 1.0 10.00 0.02 0.02) = 0.014% T HB3 LYS+ 66 - HG3 GLN 102 12.31 +/- 4.57 0.878% * 0.3218% (0.12 1.0 10.00 0.02 0.02) = 0.013% HB ILE 100 - HG3 GLN 102 7.05 +/- 1.98 4.418% * 0.0362% (0.14 1.0 1.00 0.02 0.02) = 0.007% HD3 LYS+ 55 - HG3 GLN 16 12.78 +/- 2.78 0.440% * 0.2324% (0.89 1.0 1.00 0.02 0.02) = 0.005% T HG2 PRO 52 - HG3 MET 97 13.85 +/- 1.64 0.199% * 0.3630% (0.14 1.0 10.00 0.02 0.02) = 0.003% T HB3 MET 97 - HG3 GLN 102 16.57 +/- 1.41 0.110% * 0.5020% (0.19 1.0 10.00 0.02 0.02) = 0.003% T HB3 LYS+ 66 - HG3 MET 97 10.29 +/- 1.79 0.662% * 0.0718% (0.03 1.0 10.00 0.02 0.02) = 0.002% T HB3 LYS+ 66 - HG3 GLN 16 19.17 +/- 2.52 0.079% * 0.5127% (0.20 1.0 10.00 0.02 0.02) = 0.002% HD3 LYS+ 55 - HG3 MET 126 26.52 +/- 9.54 0.353% * 0.0715% (0.28 1.0 1.00 0.02 0.02) = 0.001% HB3 MET 126 - HG3 GLN 16 28.06 +/- 9.74 0.127% * 0.0972% (0.37 1.0 1.00 0.02 0.02) = 0.001% HG13 ILE 19 - HG3 GLN 102 19.15 +/- 1.62 0.071% * 0.1569% (0.60 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 55 - HG3 MET 97 14.46 +/- 3.37 0.297% * 0.0326% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 81 - HG3 GLN 16 19.90 +/- 2.21 0.069% * 0.1363% (0.52 1.0 1.00 0.02 0.02) = 0.000% T HB3 MET 97 - HG3 MET 126 31.71 +/-10.03 0.033% * 0.2461% (0.09 1.0 10.00 0.02 0.02) = 0.000% HB ILE 100 - HG3 GLN 16 17.98 +/- 2.60 0.124% * 0.0577% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB2 GLN 16 - HG3 GLN 102 18.99 +/- 3.77 0.180% * 0.0322% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 126 - HG3 GLN 102 28.71 +/- 9.30 0.078% * 0.0610% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 81 - HG3 MET 97 12.89 +/- 1.64 0.248% * 0.0191% (0.07 1.0 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 66 - HG3 MET 126 32.98 +/- 8.42 0.030% * 0.1578% (0.06 1.0 10.00 0.02 0.02) = 0.000% HB ILE 100 - HG3 MET 97 10.71 +/- 1.68 0.504% * 0.0081% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 81 - HG3 MET 126 36.32 +/-14.17 0.074% * 0.0419% (0.16 1.0 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HG3 MET 126 31.10 +/- 9.71 0.034% * 0.0769% (0.30 1.0 1.00 0.02 0.02) = 0.000% HB2 GLN 16 - HG3 MET 97 11.57 +/- 1.23 0.354% * 0.0072% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 81 - HG3 GLN 102 26.74 +/- 1.72 0.025% * 0.0856% (0.33 1.0 1.00 0.02 0.02) = 0.000% HB2 GLN 16 - HG3 MET 126 28.94 +/- 9.77 0.127% * 0.0158% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB ILE 100 - HG3 MET 126 31.10 +/- 8.81 0.050% * 0.0178% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 126 - HG3 MET 97 30.66 +/-10.44 0.042% * 0.0136% (0.05 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 4268 (8.22, 1.14, 19.89 ppm): 10 chemical-shift based assignments, quality = 0.239, support = 0.02, residual support = 0.02: HN VAL 94 - QB ALA 33 7.92 +/- 2.09 25.716% * 13.2420% (0.28 0.02 0.02) = 31.976% kept HN ALA 11 - QB ALA 33 10.04 +/- 3.16 15.198% * 10.7219% (0.23 0.02 0.02) = 15.301% kept HN GLU- 12 - QB ALA 33 9.32 +/- 2.65 19.063% * 7.7684% (0.17 0.02 0.02) = 13.905% kept HN SER 49 - QB ALA 33 11.81 +/- 1.85 10.613% * 13.2420% (0.28 0.02 0.02) = 13.197% kept HN LYS+ 81 - QB ALA 33 10.79 +/- 2.27 12.269% * 9.5518% (0.20 0.02 0.02) = 11.004% kept HN GLU- 45 - QB ALA 33 13.00 +/- 1.01 5.816% * 9.5518% (0.20 0.02 0.02) = 5.217% kept HN GLY 58 - QB ALA 33 17.10 +/- 2.43 3.041% * 11.2841% (0.24 0.02 0.02) = 3.222% kept HN LEU 67 - QB ALA 33 15.55 +/- 1.31 3.396% * 9.5518% (0.20 0.02 0.02) = 3.046% kept HN VAL 105 - QB ALA 33 22.05 +/- 3.94 2.110% * 12.8079% (0.27 0.02 0.02) = 2.537% kept HN THR 106 - QB ALA 33 21.96 +/- 5.25 2.779% * 2.2782% (0.05 0.02 0.02) = 0.594% kept Reference assignment not found: HN GLN 16 - QB ALA 33 Distance limit 3.09 A violated in 15 structures by 2.97 A, eliminated. Peak unassigned. Peak 4269 (4.33, 4.28, 55.45 ppm): 3 chemical-shift based assignments, quality = 0.531, support = 0.02, residual support = 0.02: HA ALA 93 - HA LEU 90 7.45 +/- 1.42 66.227% * 26.5973% (0.76 1.00 0.02 0.02) = 56.466% kept T HA ASP- 36 - HA LEU 90 13.84 +/- 4.21 20.374% * 53.6990% (0.15 10.00 0.02 0.02) = 35.071% kept HA ILE 29 - HA LEU 90 14.98 +/- 2.55 13.399% * 19.7037% (0.56 1.00 0.02 0.02) = 8.463% kept Distance limit 2.40 A violated in 20 structures by 4.87 A, eliminated. Peak unassigned. Peak 4270 (3.86, 1.98, 32.16 ppm): 40 chemical-shift based assignments, quality = 0.346, support = 3.45, residual support = 26.3: O HD2 PRO 86 - HB2 PRO 86 3.69 +/- 0.25 31.499% * 56.4154% (0.25 10.0 1.00 3.68 30.28) = 86.308% kept HB2 SER 85 - HB2 PRO 86 6.55 +/- 0.53 6.152% * 28.1224% (0.98 1.0 1.00 2.54 1.41) = 8.403% kept HB3 SER 88 - HB2 PRO 86 7.25 +/- 1.43 7.596% * 13.2446% (0.99 1.0 1.00 1.18 0.02) = 4.887% kept HB3 SER 77 - HB3 GLU- 75 5.24 +/- 1.59 17.579% * 0.2821% (0.08 1.0 1.00 0.30 0.02) = 0.241% kept HB3 SER 77 - HB2 GLU- 75 4.75 +/- 1.54 21.424% * 0.0982% (0.09 1.0 1.00 0.10 0.02) = 0.102% kept HA2 GLY 114 - HB2 PRO 86 24.41 +/- 9.86 1.604% * 0.2183% (0.96 1.0 1.00 0.02 0.02) = 0.017% HD2 PRO 116 - HB2 PRO 86 23.96 +/-10.42 2.125% * 0.0698% (0.31 1.0 1.00 0.02 0.02) = 0.007% HA LYS+ 117 - HB2 PRO 86 24.86 +/-11.73 1.064% * 0.1190% (0.53 1.0 1.00 0.02 0.02) = 0.006% HB3 SER 27 - HB2 PRO 86 16.08 +/- 4.05 0.664% * 0.1812% (0.80 1.0 1.00 0.02 0.02) = 0.006% HD3 PRO 35 - HB2 PRO 86 14.12 +/- 4.06 1.333% * 0.0849% (0.38 1.0 1.00 0.02 0.02) = 0.005% T HA GLU- 45 - HB3 GLU- 75 15.53 +/- 1.89 0.678% * 0.1486% (0.07 1.0 10.00 0.02 0.02) = 0.005% HA GLU- 45 - HB2 PRO 86 21.18 +/- 3.01 0.231% * 0.1729% (0.76 1.0 1.00 0.02 0.02) = 0.002% HB3 SER 77 - HB2 PRO 86 21.80 +/- 1.13 0.157% * 0.2183% (0.96 1.0 1.00 0.02 0.02) = 0.002% HB3 SER 77 - HB VAL 73 11.82 +/- 1.19 0.983% * 0.0329% (0.15 1.0 1.00 0.02 0.02) = 0.002% T HD3 PRO 35 - HB3 GLU- 75 17.42 +/- 1.95 0.394% * 0.0730% (0.03 1.0 10.00 0.02 0.02) = 0.001% T HD2 PRO 86 - HB3 GLU- 75 17.53 +/- 2.15 0.391% * 0.0485% (0.02 1.0 10.00 0.02 0.02) = 0.001% HB2 SER 85 - HB VAL 73 18.08 +/- 2.31 0.414% * 0.0334% (0.15 1.0 1.00 0.02 0.02) = 0.001% HA GLU- 45 - HB VAL 73 14.97 +/- 1.15 0.527% * 0.0261% (0.12 1.0 1.00 0.02 0.02) = 0.001% HB2 SER 85 - HB2 GLU- 75 16.44 +/- 2.61 0.591% * 0.0203% (0.09 1.0 1.00 0.02 0.02) = 0.001% HB2 SER 85 - HB3 GLU- 75 16.13 +/- 2.49 0.583% * 0.0191% (0.08 1.0 1.00 0.02 0.02) = 0.001% HA GLU- 45 - HB2 GLU- 75 15.66 +/- 1.61 0.523% * 0.0158% (0.07 1.0 1.00 0.02 0.02) = 0.000% T HD2 PRO 116 - HB3 GLU- 75 27.29 +/- 5.65 0.123% * 0.0600% (0.03 1.0 10.00 0.02 0.02) = 0.000% HA2 GLY 114 - HB VAL 73 24.00 +/- 5.22 0.206% * 0.0329% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 27 - HB VAL 73 20.68 +/- 2.17 0.235% * 0.0273% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 88 - HB VAL 73 25.67 +/- 3.20 0.122% * 0.0338% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 88 - HB2 GLU- 75 23.70 +/- 2.95 0.160% * 0.0205% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 88 - HB3 GLU- 75 23.52 +/- 3.17 0.170% * 0.0193% (0.09 1.0 1.00 0.02 0.02) = 0.000% HD3 PRO 35 - HB VAL 73 20.37 +/- 1.83 0.225% * 0.0128% (0.06 1.0 1.00 0.02 0.02) = 0.000% HD3 PRO 35 - HB2 GLU- 75 17.54 +/- 1.74 0.360% * 0.0078% (0.03 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 117 - HB VAL 73 26.74 +/- 5.08 0.145% * 0.0180% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 27 - HB3 GLU- 75 23.07 +/- 2.17 0.163% * 0.0156% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 27 - HB2 GLU- 75 23.59 +/- 2.08 0.149% * 0.0166% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 114 - HB3 GLU- 75 27.09 +/- 5.70 0.113% * 0.0188% (0.08 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 114 - HB2 GLU- 75 27.56 +/- 5.76 0.102% * 0.0200% (0.09 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 86 - HB2 GLU- 75 17.79 +/- 2.19 0.383% * 0.0052% (0.02 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 86 - HB VAL 73 20.09 +/- 1.70 0.232% * 0.0085% (0.04 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 117 - HB3 GLU- 75 28.77 +/- 7.13 0.178% * 0.0102% (0.05 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 116 - HB VAL 73 24.53 +/- 4.67 0.167% * 0.0105% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 117 - HB2 GLU- 75 29.14 +/- 7.11 0.147% * 0.0109% (0.05 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 116 - HB2 GLU- 75 27.73 +/- 5.68 0.108% * 0.0064% (0.03 1.0 1.00 0.02 0.02) = 0.000% Reference assignment not found: HD3 PRO 86 - HB2 PRO 86 Distance limit 3.58 A violated in 0 structures by 0.04 A, kept. Peak 4271 (1.98, 1.98, 32.16 ppm): 2 diagonal assignments: * HB2 PRO 86 - HB2 PRO 86 (0.96) kept HB VAL 73 - HB VAL 73 (0.14) kept Peak 4272 (4.48, 2.32, 32.16 ppm): 27 chemical-shift based assignments, quality = 0.923, support = 1.33, residual support = 5.15: HA LYS+ 32 - HB3 PRO 86 11.44 +/- 6.23 14.194% * 90.4192% (0.94 1.36 5.26) = 98.028% kept HA GLN 102 - HB2 GLU- 64 11.21 +/- 5.74 11.831% * 0.5404% (0.05 0.14 0.02) = 0.488% kept HA ILE 100 - HB2 GLU- 64 10.07 +/- 3.95 10.809% * 0.3547% (0.05 0.09 0.02) = 0.293% kept HA MET 118 - HB3 PRO 86 25.10 +/-12.48 9.364% * 0.3913% (0.28 0.02 0.02) = 0.280% kept HA MET 126 - HB3 PRO 86 30.59 +/-12.28 0.846% * 1.4074% (0.99 0.02 0.02) = 0.091% HA GLU- 50 - HB3 PRO 116 18.18 +/- 8.66 9.257% * 0.1282% (0.09 0.02 0.02) = 0.091% HA MET 118 - HB3 PRO 116 7.93 +/- 0.64 13.936% * 0.0795% (0.06 0.02 0.02) = 0.085% HA GLN 102 - HB3 PRO 86 24.54 +/- 3.00 0.830% * 1.3314% (0.94 0.02 0.02) = 0.084% HA GLN 102 - HB3 PRO 116 18.15 +/- 6.01 4.071% * 0.2706% (0.19 0.02 0.02) = 0.084% HA ILE 100 - HB3 PRO 86 21.44 +/- 1.54 0.823% * 1.3314% (0.94 0.02 0.02) = 0.084% HA GLU- 50 - HB3 PRO 86 17.83 +/- 4.25 1.659% * 0.6310% (0.45 0.02 0.02) = 0.080% HA CYS 123 - HB3 PRO 86 27.00 +/-12.26 1.327% * 0.6851% (0.48 0.02 0.02) = 0.069% HA LYS+ 32 - HB3 PRO 116 22.70 +/- 9.51 2.158% * 0.2706% (0.19 0.02 0.02) = 0.045% HA ILE 100 - HB3 PRO 116 19.18 +/- 5.72 1.890% * 0.2706% (0.19 0.02 0.02) = 0.039% HB THR 79 - HB3 PRO 86 15.91 +/- 1.07 1.576% * 0.2785% (0.20 0.02 0.02) = 0.034% HA MET 126 - HB3 PRO 116 20.38 +/- 4.72 1.423% * 0.2860% (0.20 0.02 0.02) = 0.031% HA CYS 123 - HB3 PRO 116 14.41 +/- 2.76 2.812% * 0.1392% (0.10 0.02 0.02) = 0.030% HA SER 77 - HB3 PRO 86 23.00 +/- 0.95 0.537% * 0.6851% (0.48 0.02 0.02) = 0.028% HA CYS 123 - HB2 GLU- 64 24.92 +/- 7.11 2.632% * 0.0385% (0.03 0.02 0.02) = 0.008% HA GLU- 50 - HB2 GLU- 64 15.23 +/- 2.16 2.330% * 0.0355% (0.03 0.02 0.02) = 0.006% HB THR 79 - HB3 PRO 116 28.07 +/- 8.83 1.207% * 0.0566% (0.04 0.02 0.02) = 0.005% HA LYS+ 32 - HB2 GLU- 64 21.95 +/- 2.96 0.895% * 0.0748% (0.05 0.02 0.02) = 0.005% HA SER 77 - HB3 PRO 116 30.31 +/- 6.97 0.399% * 0.1392% (0.10 0.02 0.02) = 0.004% HA MET 126 - HB2 GLU- 64 29.38 +/- 7.08 0.574% * 0.0791% (0.06 0.02 0.02) = 0.003% HA SER 77 - HB2 GLU- 64 20.69 +/- 2.75 0.877% * 0.0385% (0.03 0.02 0.02) = 0.003% HA MET 118 - HB2 GLU- 64 22.03 +/- 6.43 1.160% * 0.0220% (0.02 0.02 0.02) = 0.002% HB THR 79 - HB2 GLU- 64 22.51 +/- 2.00 0.583% * 0.0157% (0.01 0.02 0.02) = 0.001% Reference assignment not found: HA PRO 86 - HB3 PRO 86 Distance limit 3.16 A violated in 15 structures by 3.46 A, eliminated. Peak unassigned. Peak 4273 (4.48, 1.98, 32.16 ppm): 36 chemical-shift based assignments, quality = 0.935, support = 2.71, residual support = 5.19: HA LYS+ 32 - HB2 PRO 86 11.10 +/- 6.48 14.417% * 94.5704% (0.95 2.74 5.26) = 98.765% kept HA SER 77 - HB3 GLU- 75 6.31 +/- 0.86 17.447% * 0.4592% (0.04 0.30 0.02) = 0.580% kept HA SER 77 - HB2 GLU- 75 5.75 +/- 0.93 23.563% * 0.1600% (0.04 0.10 0.02) = 0.273% kept HA MET 118 - HB2 PRO 86 25.06 +/-12.11 8.108% * 0.2031% (0.28 0.02 0.02) = 0.119% kept HA ILE 100 - HB VAL 73 10.05 +/- 2.44 7.562% * 0.1042% (0.14 0.02 0.02) = 0.057% HA GLU- 50 - HB2 PRO 86 17.27 +/- 4.59 1.335% * 0.3274% (0.45 0.02 0.02) = 0.032% HA MET 126 - HB2 PRO 86 30.50 +/-12.35 0.508% * 0.7303% (1.00 0.02 0.02) = 0.027% HA CYS 123 - HB2 PRO 86 26.89 +/-12.15 0.925% * 0.3555% (0.49 0.02 0.02) = 0.024% HA ILE 100 - HB2 PRO 86 20.75 +/- 1.52 0.435% * 0.6909% (0.95 0.02 0.02) = 0.022% HA GLN 102 - HB2 PRO 86 24.01 +/- 2.60 0.314% * 0.6909% (0.95 0.02 0.02) = 0.016% HA GLN 102 - HB VAL 73 14.86 +/- 2.85 1.828% * 0.1042% (0.14 0.02 0.02) = 0.014% HB THR 79 - HB2 PRO 86 14.94 +/- 1.18 1.142% * 0.1445% (0.20 0.02 0.02) = 0.012% HA SER 77 - HB2 PRO 86 21.95 +/- 1.10 0.352% * 0.3555% (0.49 0.02 0.02) = 0.009% HA SER 77 - HB VAL 73 12.41 +/- 1.10 2.069% * 0.0536% (0.07 0.02 0.02) = 0.008% HB THR 79 - HB2 GLU- 75 9.27 +/- 1.32 5.887% * 0.0132% (0.02 0.02 0.02) = 0.006% HA ILE 100 - HB3 GLU- 75 15.32 +/- 1.84 1.210% * 0.0594% (0.08 0.02 0.02) = 0.005% HA ILE 100 - HB2 GLU- 75 15.77 +/- 2.07 1.132% * 0.0633% (0.09 0.02 0.02) = 0.005% HB THR 79 - HB3 GLU- 75 9.41 +/- 1.15 5.600% * 0.0124% (0.02 0.02 0.02) = 0.005% HA LYS+ 32 - HB VAL 73 23.35 +/- 1.97 0.320% * 0.1042% (0.14 0.02 0.02) = 0.002% HA GLN 102 - HB3 GLU- 75 20.71 +/- 1.79 0.461% * 0.0594% (0.08 0.02 0.02) = 0.002% HA GLN 102 - HB2 GLU- 75 21.15 +/- 1.83 0.427% * 0.0633% (0.09 0.02 0.02) = 0.002% HA MET 126 - HB VAL 73 34.37 +/- 9.72 0.218% * 0.1101% (0.15 0.02 0.02) = 0.002% HA LYS+ 32 - HB2 GLU- 75 22.25 +/- 1.67 0.355% * 0.0633% (0.09 0.02 0.02) = 0.002% HB THR 79 - HB VAL 73 15.60 +/- 1.15 1.027% * 0.0218% (0.03 0.02 0.02) = 0.002% HA GLU- 50 - HB VAL 73 20.49 +/- 1.36 0.441% * 0.0494% (0.07 0.02 0.02) = 0.002% HA LYS+ 32 - HB3 GLU- 75 21.99 +/- 1.71 0.366% * 0.0594% (0.08 0.02 0.02) = 0.002% HA MET 126 - HB2 GLU- 75 36.86 +/-11.32 0.207% * 0.0669% (0.09 0.02 0.02) = 0.001% HA MET 126 - HB3 GLU- 75 36.35 +/-11.29 0.219% * 0.0628% (0.09 0.02 0.02) = 0.001% HA CYS 123 - HB VAL 73 30.74 +/- 7.29 0.214% * 0.0536% (0.07 0.02 0.02) = 0.001% HA GLU- 50 - HB2 GLU- 75 21.54 +/- 1.65 0.377% * 0.0300% (0.04 0.02 0.02) = 0.001% HA GLU- 50 - HB3 GLU- 75 21.24 +/- 1.87 0.400% * 0.0281% (0.04 0.02 0.02) = 0.001% HA CYS 123 - HB3 GLU- 75 32.83 +/- 9.12 0.244% * 0.0305% (0.04 0.02 0.02) = 0.001% HA CYS 123 - HB2 GLU- 75 33.31 +/- 9.15 0.219% * 0.0326% (0.04 0.02 0.02) = 0.001% HA MET 118 - HB VAL 73 28.12 +/- 4.27 0.218% * 0.0306% (0.04 0.02 0.02) = 0.000% HA MET 118 - HB3 GLU- 75 30.26 +/- 6.33 0.234% * 0.0174% (0.02 0.02 0.02) = 0.000% HA MET 118 - HB2 GLU- 75 30.62 +/- 6.32 0.219% * 0.0186% (0.03 0.02 0.02) = 0.000% Reference assignment not found: HA PRO 86 - HB2 PRO 86 Distance limit 3.44 A violated in 6 structures by 1.30 A, kept. Peak 4274 (3.83, 3.83, 51.25 ppm): 3 diagonal assignments: * HD3 PRO 86 - HD3 PRO 86 (0.77) kept HD3 PRO 116 - HD3 PRO 116 (0.52) kept HD3 PRO 112 - HD3 PRO 112 (0.02) kept Peak 4275 (2.33, 3.83, 51.25 ppm): 21 chemical-shift based assignments, quality = 0.652, support = 4.25, residual support = 32.6: * O HB3 PRO 86 - HD3 PRO 86 3.93 +/- 0.11 14.236% * 79.2379% (0.89 10.0 1.00 4.01 30.28) = 69.815% kept O HG2 PRO 112 - HD3 PRO 112 2.54 +/- 0.30 49.001% * 6.4463% (0.07 10.0 1.00 4.90 46.76) = 19.549% kept O HB3 PRO 116 - HD3 PRO 116 4.01 +/- 0.07 13.031% * 12.7957% (0.14 10.0 1.00 4.81 22.41) = 10.320% kept T HG2 PRO 112 - HD3 PRO 116 9.83 +/- 2.95 10.665% * 0.4465% (0.50 1.0 10.00 0.02 0.02) = 0.295% kept T HG2 PRO 112 - HD3 PRO 86 22.87 +/- 7.09 0.151% * 0.7144% (0.80 1.0 10.00 0.02 0.02) = 0.007% HB2 TYR 83 - HD3 PRO 86 9.69 +/- 0.77 0.985% * 0.0805% (0.90 1.0 1.00 0.02 0.02) = 0.005% HB3 PRO 86 - HD3 PRO 116 23.84 +/-10.88 1.207% * 0.0495% (0.56 1.0 1.00 0.02 0.02) = 0.004% HG3 GLU- 56 - HD3 PRO 116 16.73 +/- 8.80 1.275% * 0.0291% (0.33 1.0 1.00 0.02 0.02) = 0.002% HG3 GLU- 56 - HD3 PRO 112 14.57 +/- 7.11 4.726% * 0.0042% (0.05 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 116 - HD3 PRO 86 25.01 +/-11.27 0.670% * 0.0205% (0.23 1.0 1.00 0.02 0.02) = 0.001% HG2 GLU- 64 - HD3 PRO 116 18.31 +/- 7.80 0.490% * 0.0158% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB2 TYR 83 - HD3 PRO 116 24.28 +/- 8.02 0.149% * 0.0503% (0.57 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 56 - HD3 PRO 86 24.02 +/- 3.22 0.078% * 0.0465% (0.52 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 64 - HD3 PRO 116 18.27 +/- 7.35 0.498% * 0.0069% (0.08 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HD3 PRO 86 25.36 +/- 3.04 0.075% * 0.0253% (0.28 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 116 - HD3 PRO 112 11.94 +/- 2.79 0.921% * 0.0018% (0.02 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HD3 PRO 112 16.25 +/- 6.77 0.688% * 0.0023% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB3 PRO 86 - HD3 PRO 112 23.73 +/- 6.60 0.139% * 0.0072% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB2 TYR 83 - HD3 PRO 112 22.01 +/- 5.21 0.117% * 0.0073% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 64 - HD3 PRO 112 15.54 +/- 6.92 0.830% * 0.0010% (0.01 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 64 - HD3 PRO 86 25.22 +/- 2.48 0.066% * 0.0111% (0.12 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 4276 (1.98, 3.83, 51.25 ppm): 45 chemical-shift based assignments, quality = 0.614, support = 3.63, residual support = 31.0: * O T HB2 PRO 86 - HD3 PRO 86 3.92 +/- 0.20 6.060% * 80.7124% (0.92 10.0 10.00 3.90 30.28) = 63.040% kept O HG3 PRO 116 - HD3 PRO 116 2.87 +/- 0.00 14.878% * 11.2558% (0.13 10.0 1.00 2.36 22.41) = 21.582% kept O HG2 PRO 112 - HD3 PRO 112 2.54 +/- 0.30 24.375% * 3.5488% (0.04 10.0 1.00 4.90 46.76) = 11.148% kept O HG3 PRO 112 - HD3 PRO 112 2.66 +/- 0.29 21.131% * 1.4446% (0.02 10.0 1.00 3.00 46.76) = 3.934% kept T HG2 PRO 112 - HD3 PRO 116 9.83 +/- 2.95 5.145% * 0.2458% (0.28 1.0 10.00 0.02 0.02) = 0.163% kept T HG3 PRO 112 - HD3 PRO 116 10.13 +/- 3.09 3.797% * 0.1001% (0.11 1.0 10.00 0.02 0.02) = 0.049% T HB2 PRO 86 - HD3 PRO 116 23.60 +/-10.63 0.476% * 0.5044% (0.58 1.0 10.00 0.02 0.02) = 0.031% HB3 GLU- 56 - HD3 PRO 116 16.40 +/- 9.24 2.277% * 0.0467% (0.53 1.0 1.00 0.02 0.02) = 0.014% HB2 GLU- 18 - HD3 PRO 86 8.19 +/- 3.45 6.872% * 0.0142% (0.16 1.0 1.00 0.02 0.02) = 0.013% T HB VAL 73 - HD3 PRO 86 20.56 +/- 2.11 0.047% * 0.6182% (0.71 1.0 10.00 0.02 0.02) = 0.004% T HG2 PRO 112 - HD3 PRO 86 22.87 +/- 7.09 0.063% * 0.3933% (0.45 1.0 10.00 0.02 0.02) = 0.003% HB3 MET 118 - HD3 PRO 116 6.81 +/- 1.13 1.408% * 0.0126% (0.14 1.0 1.00 0.02 0.02) = 0.002% HB2 LYS+ 108 - HD3 PRO 116 15.14 +/- 3.50 0.282% * 0.0488% (0.56 1.0 1.00 0.02 0.02) = 0.002% T HB VAL 73 - HD3 PRO 116 24.74 +/- 4.43 0.035% * 0.3864% (0.44 1.0 10.00 0.02 0.02) = 0.002% HB2 LYS+ 108 - HD3 PRO 86 22.37 +/- 7.90 0.165% * 0.0781% (0.89 1.0 1.00 0.02 0.02) = 0.002% HB3 GLU- 109 - HD3 PRO 112 7.46 +/- 1.75 4.079% * 0.0025% (0.03 1.0 1.00 0.02 0.02) = 0.001% T HG3 PRO 112 - HD3 PRO 86 23.28 +/- 6.95 0.062% * 0.1601% (0.18 1.0 10.00 0.02 0.02) = 0.001% HB2 HIS+ 14 - HD3 PRO 116 21.74 +/- 8.91 0.773% * 0.0126% (0.14 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 108 - HD3 PRO 112 8.57 +/- 2.19 1.326% * 0.0070% (0.08 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 56 - HD3 PRO 112 14.76 +/- 7.25 1.037% * 0.0067% (0.08 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 109 - HD3 PRO 116 14.31 +/- 3.31 0.375% * 0.0172% (0.20 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 104 - HD3 PRO 116 17.12 +/- 4.54 0.147% * 0.0422% (0.48 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 116 - HD3 PRO 86 24.12 +/-10.78 0.276% * 0.0180% (0.21 1.0 1.00 0.02 0.02) = 0.001% HB3 MET 118 - HD3 PRO 86 25.53 +/-11.92 0.243% * 0.0202% (0.23 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 104 - HD3 PRO 86 25.23 +/- 6.14 0.064% * 0.0676% (0.77 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 104 - HD3 PRO 112 11.74 +/- 4.45 0.602% * 0.0061% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB2 HIS+ 14 - HD3 PRO 86 16.10 +/- 4.34 0.178% * 0.0202% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB VAL 13 - HD3 PRO 116 22.69 +/- 8.81 0.284% * 0.0126% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 109 - HD3 PRO 86 24.17 +/- 7.90 0.117% * 0.0276% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB VAL 13 - HD3 PRO 86 17.76 +/- 4.06 0.150% * 0.0202% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 35 - HD3 PRO 86 15.77 +/- 3.47 0.175% * 0.0142% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 56 - HD3 PRO 86 24.09 +/- 3.36 0.030% * 0.0747% (0.85 1.0 1.00 0.02 0.02) = 0.000% HB2 HIS+ 14 - HD3 PRO 112 20.67 +/- 7.64 0.882% * 0.0018% (0.02 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 35 - HD3 PRO 116 25.34 +/- 9.72 0.157% * 0.0089% (0.10 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 116 - HD3 PRO 112 10.66 +/- 2.55 0.702% * 0.0016% (0.02 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 18 - HD3 PRO 116 22.31 +/- 8.81 0.119% * 0.0089% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HD3 PRO 86 18.19 +/- 2.16 0.070% * 0.0117% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB VAL 13 - HD3 PRO 112 20.54 +/- 8.22 0.389% * 0.0018% (0.02 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HD3 PRO 112 21.15 +/- 5.22 0.068% * 0.0056% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 86 - HD3 PRO 112 23.42 +/- 6.28 0.051% * 0.0073% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 118 - HD3 PRO 112 15.39 +/- 3.47 0.195% * 0.0018% (0.02 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 18 - HD3 PRO 112 21.14 +/- 7.15 0.208% * 0.0013% (0.01 1.0 1.00 0.02 0.02) = 0.000% HB2 PRO 35 - HD3 PRO 112 25.37 +/- 7.52 0.176% * 0.0013% (0.01 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HD3 PRO 116 27.31 +/- 5.65 0.026% * 0.0073% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HD3 PRO 112 24.90 +/- 4.25 0.027% * 0.0011% (0.01 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 4277 (7.79, 2.32, 32.16 ppm): 12 chemical-shift based assignments, quality = 0.992, support = 4.77, residual support = 32.9: * O HN VAL 87 - HB3 PRO 86 2.28 +/- 0.58 84.717% * 99.7369% (0.99 10.0 4.77 32.91) = 99.993% kept HN ALA 93 - HB3 PRO 86 7.87 +/- 2.92 7.973% * 0.0606% (0.60 1.0 0.02 0.02) = 0.006% HN VAL 87 - HB3 PRO 116 25.19 +/-11.12 2.716% * 0.0203% (0.20 1.0 0.02 0.02) = 0.001% HN THR 46 - HB3 PRO 86 18.92 +/- 2.94 0.247% * 0.1000% (0.99 1.0 0.02 0.02) = 0.000% HN THR 46 - HB3 PRO 116 20.23 +/- 7.68 0.437% * 0.0203% (0.20 1.0 0.02 0.02) = 0.000% HN LYS+ 55 - HB3 PRO 116 16.97 +/- 7.48 1.537% * 0.0056% (0.06 1.0 0.02 0.02) = 0.000% HN ALA 93 - HB3 PRO 116 26.14 +/- 9.79 0.522% * 0.0123% (0.12 1.0 0.02 0.02) = 0.000% HN THR 46 - HB2 GLU- 64 12.49 +/- 2.04 0.845% * 0.0056% (0.06 1.0 0.02 0.02) = 0.000% HN LYS+ 55 - HB3 PRO 86 22.59 +/- 3.36 0.134% * 0.0278% (0.28 1.0 0.02 0.02) = 0.000% HN LYS+ 55 - HB2 GLU- 64 12.96 +/- 2.36 0.687% * 0.0016% (0.02 1.0 0.02 0.02) = 0.000% HN VAL 87 - HB2 GLU- 64 26.98 +/- 2.77 0.084% * 0.0056% (0.06 1.0 0.02 0.02) = 0.000% HN ALA 93 - HB2 GLU- 64 26.56 +/- 2.72 0.100% * 0.0034% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 4278 (7.79, 1.98, 32.16 ppm): 16 chemical-shift based assignments, quality = 0.995, support = 4.33, residual support = 32.8: * O HN VAL 87 - HB2 PRO 86 3.35 +/- 0.61 66.033% * 98.6310% (1.00 10.0 4.34 32.91) = 99.529% kept HN ALA 93 - HB2 PRO 86 7.59 +/- 3.27 26.711% * 1.1491% (0.61 1.0 0.38 0.02) = 0.469% kept HN THR 46 - HB2 PRO 86 18.04 +/- 3.05 0.654% * 0.0989% (1.00 1.0 0.02 0.02) = 0.001% HN THR 46 - HB VAL 73 14.91 +/- 1.01 0.913% * 0.0149% (0.15 1.0 0.02 0.02) = 0.000% HN THR 46 - HB3 GLU- 75 14.27 +/- 1.49 1.401% * 0.0085% (0.09 1.0 0.02 0.02) = 0.000% HN THR 46 - HB2 GLU- 75 14.45 +/- 1.05 1.135% * 0.0091% (0.09 1.0 0.02 0.02) = 0.000% HN LYS+ 55 - HB2 PRO 86 22.13 +/- 3.67 0.367% * 0.0275% (0.28 1.0 0.02 0.02) = 0.000% HN VAL 87 - HB VAL 73 23.27 +/- 1.96 0.284% * 0.0149% (0.15 1.0 0.02 0.02) = 0.000% HN VAL 87 - HB2 GLU- 75 21.17 +/- 2.00 0.329% * 0.0090% (0.09 1.0 0.02 0.02) = 0.000% HN VAL 87 - HB3 GLU- 75 20.94 +/- 1.91 0.331% * 0.0085% (0.09 1.0 0.02 0.02) = 0.000% HN ALA 93 - HB VAL 73 23.25 +/- 2.56 0.243% * 0.0090% (0.09 1.0 0.02 0.02) = 0.000% HN ALA 93 - HB2 GLU- 75 20.97 +/- 2.65 0.331% * 0.0055% (0.06 1.0 0.02 0.02) = 0.000% HN ALA 93 - HB3 GLU- 75 20.79 +/- 2.43 0.339% * 0.0052% (0.05 1.0 0.02 0.02) = 0.000% HN LYS+ 55 - HB VAL 73 21.08 +/- 2.73 0.374% * 0.0041% (0.04 1.0 0.02 0.02) = 0.000% HN LYS+ 55 - HB2 GLU- 75 24.65 +/- 2.75 0.271% * 0.0025% (0.03 1.0 0.02 0.02) = 0.000% HN LYS+ 55 - HB3 GLU- 75 24.31 +/- 2.74 0.285% * 0.0024% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 4279 (3.86, 2.05, 27.61 ppm): 40 chemical-shift based assignments, quality = 0.358, support = 4.05, residual support = 26.1: O T HD2 PRO 86 - HG3 PRO 86 2.82 +/- 0.22 28.001% * 46.6037% (0.37 10.0 10.00 3.97 30.28) = 67.775% kept O T HD2 PRO 116 - HG2 PRO 116 2.91 +/- 0.00 25.383% * 18.2250% (0.15 10.0 10.00 4.84 22.41) = 24.027% kept HB2 SER 85 - HG3 PRO 86 5.95 +/- 0.96 4.928% * 18.9675% (0.99 1.0 1.00 3.06 1.41) = 4.854% kept HB3 SER 88 - HG3 PRO 86 6.58 +/- 1.51 5.136% * 7.6772% (0.98 1.0 1.00 1.25 0.02) = 2.048% kept HA2 GLY 114 - HG2 PRO 116 5.17 +/- 0.21 4.649% * 2.5707% (0.32 1.0 1.00 1.26 4.67) = 0.621% kept HA LYS+ 117 - HG2 PRO 116 4.94 +/- 0.16 5.254% * 2.0486% (0.12 1.0 1.00 2.69 8.93) = 0.559% kept T HD3 PRO 35 - HG3 PRO 86 14.88 +/- 4.00 0.787% * 0.6533% (0.52 1.0 10.00 0.02 0.02) = 0.027% T HD3 PRO 35 - HG2 PRO 116 22.41 +/- 9.47 1.979% * 0.2139% (0.17 1.0 10.00 0.02 0.02) = 0.022% T HD2 PRO 116 - HG2 PRO 112 9.13 +/- 2.35 3.880% * 0.0832% (0.07 1.0 10.00 0.02 0.02) = 0.017% T HD2 PRO 116 - HG3 PRO 86 24.54 +/-11.21 0.419% * 0.5567% (0.44 1.0 10.00 0.02 0.02) = 0.012% HA LYS+ 117 - HG3 PRO 86 25.43 +/-12.70 3.001% * 0.0466% (0.37 1.0 1.00 0.02 0.02) = 0.007% T HD2 PRO 116 - HG3 PRO 112 9.38 +/- 2.54 4.728% * 0.0221% (0.02 1.0 10.00 0.02 0.02) = 0.005% T HA GLU- 45 - HG3 PRO 86 21.96 +/- 2.83 0.087% * 1.1136% (0.89 1.0 10.00 0.02 0.02) = 0.005% T HD2 PRO 86 - HG2 PRO 116 23.61 +/-11.01 0.552% * 0.1526% (0.12 1.0 10.00 0.02 0.02) = 0.004% T HD3 PRO 35 - HG2 PRO 112 21.85 +/- 7.45 0.534% * 0.0976% (0.08 1.0 10.00 0.02 0.02) = 0.003% HA2 GLY 114 - HG3 PRO 86 24.94 +/-10.63 0.370% * 0.1242% (0.99 1.0 1.00 0.02 0.02) = 0.002% HA2 GLY 114 - HG2 PRO 112 7.95 +/- 1.50 2.058% * 0.0186% (0.15 1.0 1.00 0.02 0.02) = 0.002% HB3 SER 27 - HG3 PRO 86 16.19 +/- 3.87 0.251% * 0.1146% (0.92 1.0 1.00 0.02 0.02) = 0.001% T HA GLU- 45 - HG2 PRO 112 18.14 +/- 4.69 0.155% * 0.1664% (0.13 1.0 10.00 0.02 0.02) = 0.001% HB3 SER 88 - HG2 PRO 116 25.68 +/-10.07 0.594% * 0.0403% (0.32 1.0 1.00 0.02 0.02) = 0.001% T HD3 PRO 35 - HG3 PRO 112 22.49 +/- 7.62 0.555% * 0.0260% (0.02 1.0 10.00 0.02 0.02) = 0.001% HB2 SER 85 - HG2 PRO 116 22.56 +/- 9.48 0.319% * 0.0406% (0.32 1.0 1.00 0.02 0.02) = 0.001% HA GLU- 45 - HG2 PRO 116 19.20 +/- 6.96 0.331% * 0.0365% (0.29 1.0 1.00 0.02 0.02) = 0.001% HA2 GLY 114 - HG3 PRO 112 8.15 +/- 1.62 2.258% * 0.0049% (0.04 1.0 1.00 0.02 0.02) = 0.001% HB3 SER 27 - HG2 PRO 116 20.39 +/- 6.56 0.270% * 0.0375% (0.30 1.0 1.00 0.02 0.02) = 0.001% HB3 SER 27 - HG2 PRO 112 15.48 +/- 5.15 0.443% * 0.0171% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 77 - HG3 PRO 86 22.28 +/- 1.16 0.059% * 0.1242% (0.99 1.0 1.00 0.02 0.02) = 0.000% T HD2 PRO 86 - HG2 PRO 112 22.68 +/- 6.85 0.102% * 0.0697% (0.06 1.0 10.00 0.02 0.02) = 0.000% HA LYS+ 117 - HG2 PRO 112 14.12 +/- 3.41 0.723% * 0.0070% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 88 - HG2 PRO 112 24.71 +/- 7.36 0.171% * 0.0184% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 85 - HG2 PRO 112 20.92 +/- 6.27 0.150% * 0.0185% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 27 - HG3 PRO 112 15.77 +/- 5.09 0.595% * 0.0046% (0.04 1.0 1.00 0.02 0.02) = 0.000% T HD2 PRO 86 - HG3 PRO 112 23.10 +/- 6.72 0.096% * 0.0185% (0.01 1.0 10.00 0.02 0.02) = 0.000% HB3 SER 77 - HG2 PRO 116 30.11 +/- 6.45 0.034% * 0.0407% (0.32 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 117 - HG3 PRO 112 14.46 +/- 3.45 0.648% * 0.0019% (0.01 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 85 - HG3 PRO 112 21.31 +/- 6.07 0.150% * 0.0049% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 88 - HG3 PRO 112 25.09 +/- 7.34 0.143% * 0.0049% (0.04 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 45 - HG3 PRO 112 18.88 +/- 4.64 0.146% * 0.0044% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 77 - HG2 PRO 112 28.37 +/- 4.76 0.032% * 0.0186% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 77 - HG3 PRO 112 28.80 +/- 4.48 0.030% * 0.0049% (0.04 1.0 1.00 0.02 0.02) = 0.000% Reference assignment not found: HD3 PRO 86 - HG3 PRO 86 Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 4280 (2.05, 2.05, 27.61 ppm): 2 diagonal assignments: * HG3 PRO 86 - HG3 PRO 86 (0.98) kept HG2 PRO 112 - HG2 PRO 112 (0.10) kept Peak 4281 (7.80, 2.05, 27.61 ppm): 20 chemical-shift based assignments, quality = 0.757, support = 4.7, residual support = 32.9: * HN VAL 87 - HG3 PRO 86 2.88 +/- 0.78 58.753% * 97.6724% (0.76 4.71 32.91) = 99.885% kept HN ALA 93 - HG3 PRO 86 8.17 +/- 2.97 7.357% * 0.5319% (0.97 0.02 0.02) = 0.068% HN VAL 87 - HG2 PRO 116 24.10 +/-10.78 7.843% * 0.1358% (0.25 0.02 0.02) = 0.019% HN LYS+ 55 - HG2 PRO 112 12.73 +/- 6.73 8.274% * 0.0589% (0.11 0.02 0.02) = 0.008% HN THR 46 - HG3 PRO 86 18.84 +/- 2.93 0.700% * 0.3941% (0.72 0.02 0.02) = 0.005% HN LYS+ 55 - HG2 PRO 116 16.08 +/- 7.79 1.570% * 0.1290% (0.24 0.02 0.02) = 0.004% HN THR 46 - HG2 PRO 116 19.42 +/- 7.33 1.113% * 0.1290% (0.24 0.02 0.02) = 0.002% HN ALA 93 - HG2 PRO 116 25.21 +/- 9.13 0.762% * 0.1741% (0.32 0.02 0.02) = 0.002% HN LYS+ 55 - HG3 PRO 112 13.48 +/- 6.83 8.064% * 0.0157% (0.03 0.02 0.02) = 0.002% HN LYS+ 55 - HG3 PRO 86 22.60 +/- 2.80 0.207% * 0.3941% (0.72 0.02 0.02) = 0.001% HN ALA 93 - HG2 PRO 112 23.42 +/- 7.71 0.617% * 0.0795% (0.15 0.02 0.02) = 0.001% HN VAL 87 - HG2 PRO 112 23.34 +/- 7.17 0.736% * 0.0620% (0.11 0.02 0.02) = 0.001% HN THR 46 - HG2 PRO 112 18.26 +/- 5.04 0.393% * 0.0589% (0.11 0.02 0.02) = 0.000% HN LYS+ 63 - HG2 PRO 116 19.16 +/- 7.40 0.839% * 0.0240% (0.04 0.02 0.02) = 0.000% HN LYS+ 63 - HG3 PRO 86 26.36 +/- 2.75 0.146% * 0.0734% (0.13 0.02 0.02) = 0.000% HN ALA 93 - HG3 PRO 112 23.78 +/- 7.62 0.496% * 0.0211% (0.04 0.02 0.02) = 0.000% HN VAL 87 - HG3 PRO 112 23.73 +/- 7.03 0.534% * 0.0165% (0.03 0.02 0.02) = 0.000% HN LYS+ 63 - HG2 PRO 112 17.46 +/- 5.68 0.657% * 0.0110% (0.02 0.02 0.02) = 0.000% HN THR 46 - HG3 PRO 112 18.99 +/- 4.97 0.406% * 0.0157% (0.03 0.02 0.02) = 0.000% HN LYS+ 63 - HG3 PRO 112 18.14 +/- 5.62 0.531% * 0.0029% (0.01 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.02 A, kept. Peak 4282 (1.63, 1.63, 26.98 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HG LEU 90 - HG LEU 90 Peak unassigned. Peak 4283 (4.30, 1.63, 26.98 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HA LEU 90 - HG LEU 90 Peak unassigned. Peak 4284 (2.89, 1.63, 26.98 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 4285 (4.14, 1.90, 30.28 ppm): 36 chemical-shift based assignments, quality = 0.776, support = 4.1, residual support = 52.9: * O T HA ARG+ 53 - HB3 ARG+ 53 2.79 +/- 0.20 51.863% * 97.6341% (0.78 10.0 10.00 4.11 52.89) = 99.956% kept HA LYS+ 110 - HB3 ARG+ 53 16.73 +/- 6.06 4.838% * 0.1195% (0.95 1.0 1.00 0.02 0.02) = 0.011% T HA ARG+ 53 - HD3 LYS+ 63 16.86 +/- 4.08 0.519% * 0.9246% (0.74 1.0 10.00 0.02 0.02) = 0.009% HB2 SER 88 - HB2 GLU- 10 12.10 +/- 8.10 15.186% * 0.0250% (0.20 1.0 1.00 0.02 0.02) = 0.007% HB THR 106 - HB3 ARG+ 53 17.95 +/- 6.26 10.818% * 0.0304% (0.24 1.0 1.00 0.02 0.02) = 0.006% HB3 SER 49 - HB3 ARG+ 53 12.55 +/- 1.44 0.673% * 0.1206% (0.96 1.0 1.00 0.02 0.02) = 0.002% HA LYS+ 110 - HD3 LYS+ 63 21.75 +/- 6.63 0.573% * 0.1132% (0.90 1.0 1.00 0.02 0.02) = 0.001% HB3 SER 49 - HD3 LYS+ 63 15.32 +/- 2.42 0.439% * 0.1142% (0.91 1.0 1.00 0.02 0.02) = 0.001% HA VAL 87 - HB2 GLU- 10 12.53 +/- 6.38 3.001% * 0.0160% (0.13 1.0 1.00 0.02 0.02) = 0.001% HA VAL 105 - HB3 ARG+ 53 17.90 +/- 5.37 0.923% * 0.0304% (0.24 1.0 1.00 0.02 0.02) = 0.001% HB THR 106 - HB2 GLU- 10 22.69 +/- 9.05 3.452% * 0.0066% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 71 - HD3 LYS+ 63 21.01 +/- 2.33 0.159% * 0.1152% (0.92 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 110 - HB2 GLU- 10 22.19 +/- 8.70 0.622% * 0.0259% (0.21 1.0 1.00 0.02 0.02) = 0.000% HA THR 46 - HD3 LYS+ 63 14.18 +/- 2.27 0.608% * 0.0229% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 88 - HB3 ARG+ 53 24.27 +/- 3.54 0.100% * 0.1153% (0.92 1.0 1.00 0.02 0.02) = 0.000% HA VAL 105 - HD3 LYS+ 63 20.29 +/- 5.57 0.399% * 0.0288% (0.23 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 53 - HB2 GLU- 10 17.92 +/- 4.58 0.531% * 0.0211% (0.17 1.0 1.00 0.02 0.02) = 0.000% HA THR 46 - HB3 ARG+ 53 14.41 +/- 1.26 0.410% * 0.0241% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 71 - HB2 GLU- 75 11.55 +/- 1.63 1.284% * 0.0073% (0.06 1.0 1.00 0.02 0.02) = 0.000% HA VAL 105 - HB2 GLU- 10 23.31 +/- 8.24 1.396% * 0.0066% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 71 - HB3 ARG+ 53 25.97 +/- 2.30 0.071% * 0.1217% (0.97 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 49 - HB2 GLU- 10 17.95 +/- 3.67 0.320% * 0.0261% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB THR 106 - HD3 LYS+ 63 21.82 +/- 5.31 0.287% * 0.0288% (0.23 1.0 1.00 0.02 0.02) = 0.000% HA VAL 87 - HB3 ARG+ 53 24.28 +/- 3.48 0.100% * 0.0740% (0.59 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 88 - HD3 LYS+ 63 31.25 +/- 3.51 0.043% * 0.1092% (0.87 1.0 1.00 0.02 0.02) = 0.000% HA VAL 87 - HD3 LYS+ 63 30.18 +/- 3.27 0.048% * 0.0700% (0.56 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 71 - HB2 GLU- 10 25.00 +/- 4.50 0.122% * 0.0263% (0.21 1.0 1.00 0.02 0.02) = 0.000% HA THR 46 - HB2 GLU- 10 18.73 +/- 2.91 0.233% * 0.0052% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 49 - HB2 GLU- 75 19.99 +/- 1.60 0.158% * 0.0073% (0.06 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 110 - HB2 GLU- 75 26.84 +/- 5.78 0.107% * 0.0072% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 88 - HB2 GLU- 75 24.10 +/- 3.01 0.099% * 0.0070% (0.06 1.0 1.00 0.02 0.02) = 0.000% HA VAL 87 - HB2 GLU- 75 22.09 +/- 2.27 0.122% * 0.0045% (0.04 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 53 - HB2 GLU- 75 25.31 +/- 1.96 0.076% * 0.0059% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA THR 46 - HB2 GLU- 75 16.99 +/- 1.07 0.248% * 0.0015% (0.01 1.0 1.00 0.02 0.02) = 0.000% HB THR 106 - HB2 GLU- 75 25.99 +/- 4.25 0.092% * 0.0018% (0.01 1.0 1.00 0.02 0.02) = 0.000% HA VAL 105 - HB2 GLU- 75 25.49 +/- 2.52 0.081% * 0.0018% (0.01 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 4286 (3.28, 4.12, 58.42 ppm): 8 chemical-shift based assignments, quality = 0.497, support = 2.98, residual support = 42.2: * HD3 ARG+ 53 - HA ARG+ 53 4.16 +/- 0.73 37.868% * 42.1979% (0.52 3.37 52.89) = 55.600% kept HE3 LYS+ 63 - HA LYS+ 63 4.25 +/- 0.64 35.288% * 22.7703% (0.53 1.78 31.06) = 27.959% kept HD2 PRO 52 - HA ARG+ 53 6.05 +/- 0.42 13.856% * 33.8993% (0.38 3.72 24.88) = 16.344% kept HD2 PRO 52 - HA LYS+ 63 14.45 +/- 2.86 5.461% * 0.2012% (0.42 0.02 0.02) = 0.038% HE3 LYS+ 63 - HA ARG+ 53 17.64 +/- 4.48 3.982% * 0.2319% (0.48 0.02 0.02) = 0.032% HD3 ARG+ 22 - HA ARG+ 53 14.72 +/- 2.72 2.034% * 0.2011% (0.42 0.02 0.02) = 0.014% HD3 ARG+ 53 - HA LYS+ 63 17.67 +/- 3.79 0.945% * 0.2765% (0.57 0.02 0.02) = 0.009% HD3 ARG+ 22 - HA LYS+ 63 18.22 +/- 2.47 0.566% * 0.2219% (0.46 0.02 0.02) = 0.004% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 4287 (1.91, 1.90, 30.28 ppm): 4 diagonal assignments: HD3 LYS+ 63 - HD3 LYS+ 63 (0.91) kept * HB3 ARG+ 53 - HB3 ARG+ 53 (0.63) kept HB2 GLU- 10 - HB2 GLU- 10 (0.09) kept HB2 GLU- 75 - HB2 GLU- 75 (0.01) kept Peak 4292 (8.45, 3.28, 43.49 ppm): 14 chemical-shift based assignments, quality = 0.525, support = 4.49, residual support = 52.8: * HN ARG+ 53 - HD3 ARG+ 53 4.13 +/- 0.58 64.537% * 95.4860% (0.53 4.50 52.89) = 99.842% kept HN CYS 123 - HD3 ARG+ 53 19.62 +/- 9.90 7.310% * 0.3930% (0.49 0.02 0.02) = 0.047% HN GLU- 107 - HD3 ARG+ 53 17.51 +/- 5.28 3.734% * 0.4897% (0.61 0.02 0.02) = 0.030% HN LEU 74 - HE3 LYS+ 63 15.79 +/- 2.23 1.632% * 0.7045% (0.87 0.02 0.02) = 0.019% HN ARG+ 53 - HE3 LYS+ 63 18.73 +/- 3.92 2.237% * 0.3715% (0.46 0.02 0.02) = 0.013% HN LYS+ 113 - HE3 LYS+ 63 20.61 +/- 8.10 7.912% * 0.0956% (0.12 0.02 0.02) = 0.012% HN LYS+ 117 - HD3 ARG+ 53 18.54 +/- 8.33 4.391% * 0.1093% (0.14 0.02 0.02) = 0.008% HN LYS+ 113 - HD3 ARG+ 53 16.72 +/- 6.61 4.109% * 0.1093% (0.14 0.02 0.02) = 0.007% HN GLU- 107 - HE3 LYS+ 63 22.18 +/- 4.85 0.844% * 0.4283% (0.53 0.02 0.02) = 0.006% HN LEU 74 - HD3 ARG+ 53 23.29 +/- 2.33 0.423% * 0.8056% (1.00 0.02 0.02) = 0.006% HN CYS 123 - HE3 LYS+ 63 27.80 +/- 8.56 0.983% * 0.3437% (0.43 0.02 0.02) = 0.005% HN GLY 92 - HD3 ARG+ 53 24.64 +/- 3.58 0.493% * 0.3030% (0.37 0.02 0.02) = 0.002% HN LYS+ 117 - HE3 LYS+ 63 23.23 +/- 7.73 1.202% * 0.0956% (0.12 0.02 0.02) = 0.002% HN GLY 92 - HE3 LYS+ 63 30.20 +/- 2.84 0.195% * 0.2650% (0.33 0.02 0.02) = 0.001% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 4293 (1.85, 1.85, 31.57 ppm): 1 diagonal assignment: * HB3 ARG+ 84 - HB3 ARG+ 84 (0.06) kept Peak 4294 (4.28, 1.85, 31.57 ppm): 36 chemical-shift based assignments, quality = 0.116, support = 4.7, residual support = 112.8: * O HA ARG+ 84 - HB3 ARG+ 84 2.70 +/- 0.31 44.900% * 89.2474% (0.12 10.0 4.76 115.14) = 97.802% kept HA SER 85 - HB3 ARG+ 84 5.02 +/- 0.53 9.310% * 9.5168% (0.12 1.0 2.13 9.52) = 2.162% kept HA VAL 94 - HB3 ARG+ 84 6.91 +/- 1.72 4.431% * 0.0911% (0.12 1.0 0.02 1.23) = 0.010% HA VAL 122 - HB3 ARG+ 84 26.48 +/-11.85 2.310% * 0.0941% (0.12 1.0 0.02 0.02) = 0.005% HA CYS 121 - HB3 ARG+ 84 27.01 +/-12.28 1.798% * 0.0685% (0.09 1.0 0.02 0.02) = 0.003% HA ASP- 36 - HB3 ARG+ 84 9.39 +/- 2.67 2.232% * 0.0459% (0.06 1.0 0.02 0.02) = 0.003% HA LEU 90 - HB3 ARG+ 84 11.59 +/- 2.63 1.107% * 0.0925% (0.12 1.0 0.02 0.02) = 0.002% HA PRO 52 - HB3 GLN 16 10.25 +/- 3.45 2.707% * 0.0249% (0.03 1.0 0.02 0.02) = 0.002% HA GLU- 107 - HB3 GLN 16 18.34 +/- 7.04 8.863% * 0.0073% (0.01 1.0 0.02 0.02) = 0.002% HB3 CYS 121 - HB3 ARG+ 84 26.76 +/-12.15 0.601% * 0.0818% (0.11 1.0 0.02 0.02) = 0.001% HA ALA 11 - HB3 GLN 16 8.65 +/- 2.28 8.696% * 0.0052% (0.01 1.0 0.02 0.02) = 0.001% HA VAL 94 - HB3 GLN 16 10.38 +/- 1.98 1.516% * 0.0254% (0.03 1.0 0.02 0.02) = 0.001% HA THR 106 - HB3 GLN 16 19.46 +/- 6.09 1.266% * 0.0201% (0.03 1.0 0.02 0.02) = 0.001% HA LEU 90 - HB3 GLN 16 12.73 +/- 3.03 0.914% * 0.0258% (0.03 1.0 0.02 0.02) = 0.001% HA ARG+ 84 - HB3 GLN 16 13.29 +/- 2.71 0.789% * 0.0249% (0.03 1.0 0.02 0.02) = 0.000% HA SER 85 - HB3 GLN 16 13.50 +/- 3.15 0.786% * 0.0249% (0.03 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HB3 ARG+ 84 15.32 +/- 1.63 0.272% * 0.0534% (0.07 1.0 0.02 0.02) = 0.000% HB3 CYS 121 - HB3 GLN 16 21.19 +/- 9.29 0.609% * 0.0228% (0.03 1.0 0.02 0.02) = 0.000% HA ASP- 36 - HB3 GLN 16 15.42 +/- 2.79 1.073% * 0.0128% (0.02 1.0 0.02 0.02) = 0.000% HA THR 106 - HB3 ARG+ 84 24.94 +/- 6.07 0.174% * 0.0721% (0.09 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HB3 GLN 16 15.56 +/- 3.54 0.549% * 0.0201% (0.03 1.0 0.02 0.02) = 0.000% HA ASN 119 - HB3 ARG+ 84 26.36 +/-11.93 0.362% * 0.0262% (0.03 1.0 0.02 0.02) = 0.000% HA VAL 122 - HB3 GLN 16 20.78 +/- 8.37 0.357% * 0.0262% (0.03 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HB3 GLN 16 10.43 +/- 4.16 2.261% * 0.0041% (0.01 1.0 0.02 0.02) = 0.000% HA PRO 52 - HB3 ARG+ 84 21.11 +/- 1.72 0.103% * 0.0892% (0.12 1.0 0.02 0.02) = 0.000% HA CYS 121 - HB3 GLN 16 21.36 +/- 8.83 0.356% * 0.0191% (0.02 1.0 0.02 0.02) = 0.000% HA ASN 76 - HB3 ARG+ 84 14.98 +/- 1.53 0.275% * 0.0235% (0.03 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HB3 ARG+ 84 24.15 +/- 3.28 0.082% * 0.0721% (0.09 1.0 0.02 0.02) = 0.000% HA ALA 11 - HB3 ARG+ 84 17.17 +/- 3.38 0.254% * 0.0187% (0.02 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HB3 ARG+ 84 23.02 +/- 1.76 0.082% * 0.0572% (0.07 1.0 0.02 0.02) = 0.000% HA GLU- 107 - HB3 ARG+ 84 24.45 +/- 6.61 0.146% * 0.0262% (0.03 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HB3 GLN 16 20.15 +/- 3.04 0.177% * 0.0160% (0.02 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HB3 ARG+ 84 17.67 +/- 2.75 0.192% * 0.0148% (0.02 1.0 0.02 0.02) = 0.000% HA ASN 119 - HB3 GLN 16 21.55 +/- 8.22 0.252% * 0.0073% (0.01 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HB3 GLN 16 22.19 +/- 1.82 0.092% * 0.0149% (0.02 1.0 0.02 0.02) = 0.000% HA ASN 76 - HB3 GLN 16 21.48 +/- 2.08 0.104% * 0.0066% (0.01 1.0 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 4295 (3.17, 1.85, 31.57 ppm): 6 chemical-shift based assignments, quality = 0.098, support = 5.39, residual support = 115.1: * O HD3 ARG+ 84 - HB3 ARG+ 84 3.40 +/- 0.53 78.989% * 99.7545% (0.10 10.0 5.39 115.14) = 99.976% kept HB3 PHE 34 - HB3 ARG+ 84 8.50 +/- 2.74 12.981% * 0.1235% (0.12 1.0 0.02 0.02) = 0.020% HB3 PHE 34 - HB3 GLN 16 10.66 +/- 1.69 4.295% * 0.0344% (0.03 1.0 0.02 0.02) = 0.002% HB3 HIS+ 98 - HB3 ARG+ 84 14.32 +/- 1.31 1.560% * 0.0468% (0.05 1.0 0.02 0.02) = 0.001% HD3 ARG+ 84 - HB3 GLN 16 15.91 +/- 2.38 1.090% * 0.0278% (0.03 1.0 0.02 0.02) = 0.000% HB3 HIS+ 98 - HB3 GLN 16 16.66 +/- 2.39 1.084% * 0.0130% (0.01 1.0 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.02 A, kept. Peak 4296 (1.65, 1.66, 27.58 ppm): 2 diagonal assignments: * HG3 ARG+ 84 - HG3 ARG+ 84 (0.97) kept HG12 ILE 101 - HG12 ILE 101 (0.04) kept Peak 4297 (7.33, 3.16, 43.82 ppm): 6 chemical-shift based assignments, quality = 0.566, support = 6.3, residual support = 115.0: * HN ARG+ 84 - HD3 ARG+ 84 4.38 +/- 0.44 70.388% * 98.0581% (0.57 6.31 115.14) = 99.837% kept QD PHE 34 - HD3 ARG+ 84 8.66 +/- 1.67 15.298% * 0.3573% (0.65 0.02 0.02) = 0.079% QE PHE 34 - HD3 ARG+ 84 10.20 +/- 1.46 7.428% * 0.4193% (0.77 0.02 0.02) = 0.045% HZ PHE 34 - HD3 ARG+ 84 12.49 +/- 1.62 3.868% * 0.4193% (0.77 0.02 0.02) = 0.023% HN VAL 47 - HD3 ARG+ 84 14.72 +/- 1.81 2.264% * 0.3269% (0.60 0.02 0.02) = 0.011% HZ2 TRP 51 - HD3 ARG+ 84 21.24 +/- 2.36 0.753% * 0.4193% (0.77 0.02 0.02) = 0.005% Distance limit 4.71 A violated in 0 structures by 0.03 A, kept. Peak 4298 (4.28, 3.16, 43.82 ppm): 18 chemical-shift based assignments, quality = 0.732, support = 5.07, residual support = 100.6: * HA ARG+ 84 - HD3 ARG+ 84 4.36 +/- 0.83 42.982% * 62.7644% (0.74 5.61 115.14) = 86.659% kept HA SER 85 - HD3 ARG+ 84 7.36 +/- 0.55 10.819% * 23.8911% (0.74 2.14 9.52) = 8.303% kept HA VAL 94 - HD3 ARG+ 84 8.25 +/- 1.78 11.504% * 8.5609% (0.75 0.75 1.23) = 3.163% kept HA ASP- 36 - HD3 ARG+ 84 7.89 +/- 2.62 20.023% * 2.8015% (0.38 0.49 0.02) = 1.802% kept HA LEU 90 - HD3 ARG+ 84 12.60 +/- 3.48 3.851% * 0.2319% (0.77 0.02 0.02) = 0.029% HA VAL 122 - HD3 ARG+ 84 27.84 +/-12.20 1.549% * 0.2360% (0.78 0.02 0.02) = 0.012% HA GLU- 75 - HD3 ARG+ 84 14.59 +/- 1.41 1.306% * 0.1339% (0.44 0.02 0.02) = 0.006% HA CYS 121 - HD3 ARG+ 84 28.45 +/-12.39 0.845% * 0.1718% (0.57 0.02 0.02) = 0.005% HB3 CYS 121 - HD3 ARG+ 84 28.19 +/-12.26 0.615% * 0.2052% (0.68 0.02 0.02) = 0.004% HA ASN 119 - HD3 ARG+ 84 27.69 +/-11.93 1.596% * 0.0658% (0.22 0.02 0.02) = 0.003% HA ASN 76 - HD3 ARG+ 84 13.95 +/- 0.75 1.426% * 0.0590% (0.19 0.02 0.02) = 0.003% HA PRO 52 - HD3 ARG+ 84 22.06 +/- 1.83 0.351% * 0.2238% (0.74 0.02 0.02) = 0.003% HA THR 106 - HD3 ARG+ 84 26.48 +/- 6.13 0.379% * 0.1808% (0.60 0.02 0.02) = 0.002% HA GLU- 56 - HD3 ARG+ 84 24.86 +/- 3.34 0.327% * 0.1808% (0.60 0.02 0.02) = 0.002% HA GLU- 64 - HD3 ARG+ 84 23.20 +/- 2.09 0.306% * 0.1435% (0.47 0.02 0.02) = 0.001% HA GLU- 107 - HD3 ARG+ 84 26.02 +/- 6.53 0.581% * 0.0658% (0.22 0.02 0.02) = 0.001% HA ALA 11 - HD3 ARG+ 84 18.59 +/- 2.78 0.805% * 0.0468% (0.15 0.02 0.02) = 0.001% HB3 SER 49 - HD3 ARG+ 84 17.78 +/- 2.34 0.732% * 0.0370% (0.12 0.02 0.02) = 0.001% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 4299 (3.70, 1.66, 27.58 ppm): 9 chemical-shift based assignments, quality = 0.969, support = 4.53, residual support = 24.7: * T HA LYS+ 81 - HG3 ARG+ 84 2.26 +/- 0.43 90.370% * 92.4111% (0.97 10.00 4.53 24.71) = 99.566% kept HB2 TRP 51 - HG2 PRO 52 6.30 +/- 0.48 5.819% * 6.0148% (0.26 1.00 4.95 20.36) = 0.417% kept T HB3 SER 69 - HG3 ARG+ 84 10.64 +/- 2.26 1.342% * 0.9098% (0.96 10.00 0.02 0.02) = 0.015% T HB3 SER 69 - HG2 PRO 52 20.22 +/- 1.73 0.178% * 0.2482% (0.26 10.00 0.02 0.02) = 0.001% T HA LYS+ 81 - HG2 PRO 52 22.40 +/- 1.24 0.129% * 0.2521% (0.27 10.00 0.02 0.02) = 0.000% HB2 TRP 51 - HG12 ILE 101 10.93 +/- 1.01 1.180% * 0.0245% (0.26 1.00 0.02 9.24) = 0.000% HB2 TRP 51 - HG3 ARG+ 84 17.99 +/- 1.31 0.261% * 0.0892% (0.94 1.00 0.02 0.02) = 0.000% HB3 SER 69 - HG12 ILE 101 14.12 +/- 2.84 0.566% * 0.0250% (0.26 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HG12 ILE 101 20.28 +/- 2.67 0.155% * 0.0253% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 4300 (3.70, 1.85, 31.57 ppm): 6 chemical-shift based assignments, quality = 0.12, support = 2.98, residual support = 24.5: HA LYS+ 81 - HB3 ARG+ 84 4.17 +/- 0.61 80.695% * 86.0071% (0.12 3.00 24.71) = 99.222% kept HB3 SER 69 - HB3 ARG+ 84 12.11 +/- 1.96 3.976% * 12.9675% (0.12 0.46 0.02) = 0.737% kept HB2 TRP 51 - HB3 GLN 16 10.34 +/- 2.50 11.151% * 0.1543% (0.03 0.02 0.51) = 0.025% HB2 TRP 51 - HB3 ARG+ 84 17.87 +/- 1.93 1.224% * 0.5537% (0.12 0.02 0.02) = 0.010% HA LYS+ 81 - HB3 GLN 16 17.22 +/- 2.40 1.811% * 0.1599% (0.03 0.02 0.02) = 0.004% HB3 SER 69 - HB3 GLN 16 19.16 +/- 2.73 1.144% * 0.1575% (0.03 0.02 0.02) = 0.003% Distance limit 4.76 A violated in 0 structures by 0.03 A, kept. Peak 4301 (7.33, 1.77, 27.63 ppm): 12 chemical-shift based assignments, quality = 0.671, support = 5.59, residual support = 115.0: * HN ARG+ 84 - HG2 ARG+ 84 2.95 +/- 0.74 78.253% * 96.9009% (0.67 5.60 115.14) = 99.916% kept QD PHE 34 - HG2 ARG+ 84 9.29 +/- 1.70 5.068% * 0.3984% (0.77 0.02 0.02) = 0.027% QE PHE 34 - HG2 ARG+ 84 10.66 +/- 1.41 2.840% * 0.4675% (0.91 0.02 0.02) = 0.017% HZ2 TRP 51 - HG3 ARG+ 53 9.46 +/- 1.81 6.503% * 0.1738% (0.34 0.02 0.02) = 0.015% HZ PHE 34 - HG2 ARG+ 84 12.94 +/- 1.58 1.535% * 0.4675% (0.91 0.02 0.02) = 0.009% HN VAL 47 - HG2 ARG+ 84 15.22 +/- 1.40 0.950% * 0.3645% (0.71 0.02 0.02) = 0.005% QE PHE 34 - HG3 ARG+ 53 14.05 +/- 1.89 1.201% * 0.1738% (0.34 0.02 0.02) = 0.003% HZ PHE 34 - HG3 ARG+ 53 14.74 +/- 1.96 1.085% * 0.1738% (0.34 0.02 0.02) = 0.002% HN VAL 47 - HG3 ARG+ 53 14.67 +/- 1.47 1.259% * 0.1355% (0.26 0.02 0.02) = 0.002% HZ2 TRP 51 - HG2 ARG+ 84 21.13 +/- 1.40 0.347% * 0.4675% (0.91 0.02 0.02) = 0.002% QD PHE 34 - HG3 ARG+ 53 16.01 +/- 2.04 0.778% * 0.1481% (0.29 0.02 0.02) = 0.002% HN ARG+ 84 - HG3 ARG+ 53 25.40 +/- 1.92 0.179% * 0.1288% (0.25 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.01 A, kept. Peak 4302 (1.77, 1.77, 27.63 ppm): 2 diagonal assignments: * HG2 ARG+ 84 - HG2 ARG+ 84 (0.93) kept HG3 ARG+ 53 - HG3 ARG+ 53 (0.32) kept Peak 4303 (3.71, 1.77, 27.63 ppm): 8 chemical-shift based assignments, quality = 0.636, support = 2.98, residual support = 24.6: * HA LYS+ 81 - HG2 ARG+ 84 2.78 +/- 0.75 90.972% * 81.7343% (0.64 3.00 24.71) = 99.502% kept HB3 SER 69 - HG2 ARG+ 84 11.79 +/- 2.21 2.129% * 16.8269% (0.85 0.46 0.02) = 0.479% kept HB2 TRP 51 - HG3 ARG+ 53 9.11 +/- 1.08 3.950% * 0.1791% (0.21 0.02 0.02) = 0.009% HA LEU 43 - HG2 ARG+ 84 12.39 +/- 1.36 1.580% * 0.2208% (0.26 0.02 0.02) = 0.005% HB2 TRP 51 - HG2 ARG+ 84 18.79 +/- 1.58 0.443% * 0.4816% (0.56 0.02 0.02) = 0.003% HB3 SER 69 - HG3 ARG+ 53 24.27 +/- 2.56 0.206% * 0.2725% (0.32 0.02 0.02) = 0.001% HA LEU 43 - HG3 ARG+ 53 17.46 +/- 1.52 0.573% * 0.0821% (0.10 0.02 0.02) = 0.001% HA LYS+ 81 - HG3 ARG+ 53 26.99 +/- 1.83 0.147% * 0.2028% (0.24 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.01 A, kept. Peak 4304 (4.30, 1.77, 27.63 ppm): 16 chemical-shift based assignments, quality = 0.726, support = 0.435, residual support = 0.233: HA ALA 93 - HG2 ARG+ 84 9.48 +/- 2.85 19.139% * 76.2050% (0.74 0.47 0.25) = 91.186% kept HA ASP- 36 - HG2 ARG+ 84 9.18 +/- 2.84 18.461% * 3.4761% (0.80 0.02 0.02) = 4.012% kept HA ILE 29 - HG3 ARG+ 53 11.18 +/- 2.06 9.129% * 1.4093% (0.33 0.02 0.02) = 0.804% kept HA LEU 90 - HG2 ARG+ 84 12.35 +/- 3.20 8.217% * 1.2368% (0.29 0.02 0.02) = 0.635% kept HA ILE 29 - HG2 ARG+ 84 16.70 +/- 1.38 2.393% * 3.7908% (0.88 0.02 0.02) = 0.567% kept HA CYS 121 - HG2 ARG+ 84 28.33 +/-12.40 3.360% * 2.5924% (0.60 0.02 0.02) = 0.545% kept HA THR 106 - HG3 ARG+ 53 17.27 +/- 5.08 7.203% * 0.9036% (0.21 0.02 0.02) = 0.407% kept HB3 CYS 121 - HG3 ARG+ 53 19.21 +/- 9.39 8.742% * 0.7252% (0.17 0.02 0.02) = 0.396% kept HA CYS 121 - HG3 ARG+ 53 19.60 +/- 9.14 6.551% * 0.9638% (0.22 0.02 0.02) = 0.395% kept HA VAL 122 - HG2 ARG+ 84 27.81 +/-12.05 5.468% * 0.9992% (0.23 0.02 0.02) = 0.342% kept HB3 CYS 121 - HG2 ARG+ 84 28.05 +/-12.24 1.949% * 1.9506% (0.45 0.02 0.02) = 0.238% kept HA THR 106 - HG2 ARG+ 84 25.98 +/- 5.84 1.208% * 2.4306% (0.56 0.02 0.02) = 0.184% kept HA VAL 122 - HG3 ARG+ 53 18.48 +/- 9.30 5.382% * 0.3715% (0.09 0.02 0.02) = 0.125% kept HA ALA 93 - HG3 ARG+ 53 23.37 +/- 2.79 1.108% * 1.1930% (0.28 0.02 0.02) = 0.083% HA ASP- 36 - HG3 ARG+ 53 25.30 +/- 2.26 0.641% * 1.2923% (0.30 0.02 0.02) = 0.052% HA LEU 90 - HG3 ARG+ 53 23.96 +/- 3.88 1.049% * 0.4598% (0.11 0.02 0.02) = 0.030% Distance limit 3.96 A violated in 14 structures by 2.24 A, kept. Not enough total support, support cutoff is 0.54 Peak unassigned. Peak 4305 (3.71, 1.77, 31.53 ppm): 4 chemical-shift based assignments, quality = 0.172, support = 0.02, residual support = 0.02: HA LYS+ 81 - HB3 GLU- 18 10.21 +/- 1.65 36.470% * 28.9608% (0.19 0.02 0.02) = 48.684% kept HB2 TRP 51 - HB3 GLU- 18 13.82 +/- 1.35 15.481% * 26.0307% (0.17 0.02 0.02) = 18.574% kept HB3 SER 69 - HB3 GLU- 18 15.68 +/- 2.03 10.840% * 36.5717% (0.23 0.02 0.02) = 18.273% kept HA LEU 43 - HB3 GLU- 18 10.16 +/- 1.52 37.209% * 8.4368% (0.05 0.02 0.02) = 14.470% kept Distance limit 4.68 A violated in 19 structures by 3.93 A, eliminated. Peak unassigned. Peak 4306 (1.78, 1.77, 31.53 ppm): 1 diagonal assignment: HB3 GLU- 18 - HB3 GLU- 18 (0.24) kept Reference assignment not found: HB2 ARG+ 84 - HB2 ARG+ 84 Peak 4307 (3.18, 3.69, 59.64 ppm): 2 chemical-shift based assignments, quality = 0.94, support = 4.55, residual support = 24.7: * T HD3 ARG+ 84 - HA LYS+ 81 2.44 +/- 0.68 96.771% * 97.5819% (0.94 10.00 4.56 24.71) = 99.917% kept HB3 PHE 34 - HA LYS+ 81 9.28 +/- 1.85 3.229% * 2.4181% (0.82 1.00 0.57 0.02) = 0.083% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 4309 (0.82, 3.17, 43.84 ppm): 9 chemical-shift based assignments, quality = 0.829, support = 2.04, residual support = 6.01: * T QD2 LEU 17 - HD3 ARG+ 84 10.28 +/- 2.22 14.290% * 97.0428% (0.83 10.00 2.12 6.28) = 94.761% kept QG1 VAL 94 - HD3 ARG+ 84 7.62 +/- 1.79 28.661% * 2.5330% (0.83 1.00 0.52 1.23) = 4.961% kept QD2 LEU 90 - HD3 ARG+ 84 11.05 +/- 4.09 19.700% * 0.0914% (0.78 1.00 0.02 0.02) = 0.123% kept QD2 LEU 67 - HD3 ARG+ 84 10.18 +/- 1.70 16.672% * 0.0680% (0.58 1.00 0.02 0.02) = 0.077% HG2 LYS+ 117 - HD3 ARG+ 84 25.76 +/-11.17 8.266% * 0.0561% (0.48 1.00 0.02 0.02) = 0.032% QD1 ILE 29 - HD3 ARG+ 84 14.29 +/- 1.27 4.505% * 0.0793% (0.68 1.00 0.02 0.02) = 0.024% QG1 VAL 13 - HD3 ARG+ 84 18.32 +/- 1.77 2.275% * 0.0793% (0.68 1.00 0.02 0.02) = 0.012% QG2 VAL 13 - HD3 ARG+ 84 17.34 +/- 1.99 2.764% * 0.0306% (0.26 1.00 0.02 0.02) = 0.006% QD1 ILE 100 - HD3 ARG+ 84 17.05 +/- 1.82 2.867% * 0.0196% (0.17 1.00 0.02 0.02) = 0.004% Distance limit 4.42 A violated in 13 structures by 2.16 A, kept. Peak 4310 (0.94, 3.69, 59.64 ppm): 10 chemical-shift based assignments, quality = 0.321, support = 2.87, residual support = 27.5: QG2 VAL 80 - HA LYS+ 81 3.21 +/- 0.28 84.703% * 87.5329% (0.32 2.88 27.58) = 99.700% kept QD1 LEU 17 - HA LYS+ 81 10.28 +/- 1.68 8.561% * 1.4891% (0.79 0.02 0.02) = 0.171% kept QG2 VAL 73 - HA LYS+ 81 14.30 +/- 1.54 1.548% * 1.7205% (0.91 0.02 0.02) = 0.036% QG2 ILE 29 - HA LYS+ 81 13.48 +/- 0.90 1.311% * 1.6864% (0.89 0.02 0.02) = 0.030% QG2 VAL 99 - HA LYS+ 81 12.99 +/- 0.91 1.384% * 1.0813% (0.57 0.02 0.02) = 0.020% QG2 VAL 62 - HA LYS+ 81 16.80 +/- 2.08 0.678% * 1.7788% (0.94 0.02 0.02) = 0.016% HG12 ILE 68 - HA LYS+ 81 16.44 +/- 0.81 0.671% * 0.9379% (0.49 0.02 0.02) = 0.008% QG1 VAL 105 - HA LYS+ 81 23.17 +/- 3.82 0.329% * 1.5464% (0.82 0.02 0.02) = 0.007% HG3 LYS+ 110 - HA LYS+ 81 27.22 +/- 8.40 0.529% * 0.7993% (0.42 0.02 0.02) = 0.006% QG2 VAL 105 - HA LYS+ 81 23.47 +/- 3.72 0.286% * 1.4275% (0.75 0.02 0.02) = 0.005% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 4311 (3.98, 0.93, 24.69 ppm): 6 chemical-shift based assignments, quality = 0.0911, support = 0.943, residual support = 1.37: T HB THR 95 - QD1 LEU 17 5.42 +/- 0.96 41.614% * 81.3656% (0.09 10.00 0.97 1.46) = 93.161% kept HA1 GLY 92 - QD1 LEU 17 9.62 +/- 1.55 10.559% * 10.1492% (0.21 1.00 0.51 0.13) = 2.949% kept HA THR 38 - QG2 VAL 40 7.42 +/- 0.25 17.974% * 5.7121% (0.07 1.00 0.87 0.16) = 2.825% kept T HB THR 95 - QG2 VAL 40 7.90 +/- 1.29 16.922% * 2.1633% (0.11 10.00 0.02 0.02) = 1.007% kept HA THR 38 - QD1 LEU 17 9.27 +/- 1.85 10.925% * 0.1018% (0.05 1.00 0.02 0.02) = 0.031% HA1 GLY 92 - QG2 VAL 40 15.88 +/- 1.86 2.007% * 0.5078% (0.27 1.00 0.02 0.02) = 0.028% Distance limit 4.03 A violated in 6 structures by 1.04 A, kept. Not enough quality. Peak unassigned. Peak 4312 (4.30, 0.93, 24.69 ppm): 24 chemical-shift based assignments, quality = 0.13, support = 1.93, residual support = 20.9: HA ILE 29 - QD1 LEU 17 5.95 +/- 2.02 18.184% * 46.0725% (0.17 2.04 30.68) = 63.808% kept * HA ARG+ 84 - QD1 LEU 17 7.20 +/- 1.52 10.374% * 14.5742% (0.05 2.32 6.28) = 11.515% kept HA VAL 94 - QD1 LEU 17 5.77 +/- 0.93 15.827% * 8.9584% (0.05 1.27 4.00) = 10.798% kept HA SER 85 - QD1 LEU 17 8.17 +/- 1.96 8.021% * 14.8422% (0.05 2.36 1.91) = 9.066% kept HA ALA 93 - QD1 LEU 17 8.62 +/- 1.52 7.258% * 3.9013% (0.13 0.23 0.02) = 2.157% kept HA ARG+ 84 - QG2 VAL 40 8.29 +/- 0.56 4.647% * 4.5677% (0.06 0.56 0.02) = 1.616% kept HA ASP- 36 - QD1 LEU 17 9.85 +/- 1.97 5.274% * 0.5535% (0.21 0.02 0.02) = 0.222% kept HA ASP- 36 - QG2 VAL 40 9.99 +/- 1.06 2.712% * 0.7132% (0.27 0.02 0.02) = 0.147% kept HB3 CYS 121 - QD1 LEU 17 18.41 +/- 7.91 3.990% * 0.3879% (0.15 0.02 0.02) = 0.118% kept HA LEU 90 - QD1 LEU 17 10.00 +/- 2.34 4.840% * 0.2749% (0.10 0.02 0.02) = 0.101% kept HA CYS 121 - QD1 LEU 17 18.66 +/- 7.66 2.405% * 0.4717% (0.18 0.02 0.02) = 0.086% HA THR 106 - QD1 LEU 17 16.16 +/- 4.50 1.797% * 0.4522% (0.17 0.02 0.02) = 0.062% HA ALA 93 - QG2 VAL 40 13.58 +/- 2.24 1.425% * 0.4413% (0.17 0.02 0.02) = 0.048% HA ILE 29 - QG2 VAL 40 14.12 +/- 0.93 0.954% * 0.5826% (0.22 0.02 0.02) = 0.042% HA VAL 122 - QD1 LEU 17 18.15 +/- 7.27 1.890% * 0.2322% (0.09 0.02 0.02) = 0.033% HA VAL 94 - QG2 VAL 40 11.33 +/- 1.44 2.151% * 0.1814% (0.07 0.02 0.02) = 0.030% HA PRO 52 - QD1 LEU 17 10.04 +/- 1.65 3.060% * 0.1257% (0.05 0.02 0.02) = 0.029% HA SER 85 - QG2 VAL 40 11.29 +/- 0.90 2.008% * 0.1620% (0.06 0.02 0.02) = 0.025% HA THR 106 - QG2 VAL 40 19.30 +/- 2.82 0.476% * 0.5826% (0.22 0.02 0.02) = 0.021% HA CYS 121 - QG2 VAL 40 23.48 +/- 7.15 0.401% * 0.6077% (0.23 0.02 0.02) = 0.019% HA LEU 90 - QG2 VAL 40 16.46 +/- 2.04 0.646% * 0.3541% (0.13 0.02 0.02) = 0.017% HA VAL 122 - QG2 VAL 40 23.04 +/- 7.22 0.761% * 0.2991% (0.11 0.02 0.02) = 0.017% HB3 CYS 121 - QG2 VAL 40 22.92 +/- 7.10 0.353% * 0.4998% (0.19 0.02 0.02) = 0.013% HA PRO 52 - QG2 VAL 40 16.84 +/- 0.76 0.547% * 0.1620% (0.06 0.02 0.02) = 0.007% Distance limit 3.71 A violated in 0 structures by 0.62 A, kept. Peak 4313 (0.94, 4.28, 56.51 ppm): 60 chemical-shift based assignments, quality = 0.311, support = 1.74, residual support = 4.44: QD1 LEU 17 - HA ARG+ 84 7.20 +/- 1.52 6.119% * 65.2729% (0.38 2.32 6.28) = 67.421% kept QG2 VAL 80 - HA ARG+ 84 4.84 +/- 0.81 10.678% * 8.2498% (0.16 0.72 1.27) = 14.871% kept QG2 VAL 105 - HA GLU- 107 5.22 +/- 1.43 12.387% * 5.6402% (0.14 0.56 0.14) = 11.794% kept QG1 VAL 105 - HA GLU- 107 5.98 +/- 0.90 7.891% * 1.4508% (0.15 0.13 0.14) = 1.933% kept QG2 VAL 73 - HA ASN 76 7.69 +/- 0.98 3.107% * 3.0486% (0.40 0.10 0.02) = 1.599% kept HG3 LYS+ 110 - HA LYS+ 108 8.73 +/- 1.05 2.383% * 0.8905% (0.02 0.68 0.39) = 0.358% kept QG1 VAL 105 - HA ASN 119 17.20 +/- 5.70 2.261% * 0.6076% (0.42 0.02 0.02) = 0.232% kept QG2 VAL 105 - HA ASN 119 17.33 +/- 5.63 1.756% * 0.5609% (0.38 0.02 0.02) = 0.166% kept QG2 VAL 62 - HA ASN 76 10.79 +/- 2.72 1.570% * 0.6097% (0.42 0.02 0.02) = 0.162% kept QD1 LEU 17 - HA GLU- 107 15.48 +/- 5.08 3.946% * 0.2095% (0.14 0.02 0.02) = 0.140% kept QG2 ILE 29 - HA ARG+ 84 10.27 +/- 1.32 1.278% * 0.6377% (0.44 0.02 0.02) = 0.138% kept QG2 VAL 99 - HA ARG+ 84 10.16 +/- 0.87 1.142% * 0.4089% (0.28 0.02 0.02) = 0.079% QG1 VAL 105 - HA LYS+ 108 6.96 +/- 1.85 7.303% * 0.0505% (0.03 0.02 0.02) = 0.062% QG2 VAL 73 - HA ARG+ 84 13.98 +/- 1.51 0.562% * 0.6506% (0.44 0.02 0.02) = 0.062% QD1 LEU 17 - HA ASN 119 18.70 +/- 6.62 0.581% * 0.5851% (0.40 0.02 0.02) = 0.057% QG2 ILE 29 - HA ASN 119 17.80 +/- 5.95 0.501% * 0.6626% (0.45 0.02 0.02) = 0.056% QG2 VAL 80 - HA ASN 76 9.30 +/- 0.74 1.525% * 0.2084% (0.14 0.02 0.02) = 0.054% QG2 VAL 105 - HA LYS+ 108 6.66 +/- 1.71 6.323% * 0.0466% (0.03 0.02 0.02) = 0.050% HG12 ILE 68 - HA ASN 76 11.66 +/- 1.39 0.871% * 0.3215% (0.22 0.02 0.02) = 0.047% QG2 VAL 99 - HA ASN 76 11.90 +/- 0.85 0.736% * 0.3706% (0.25 0.02 0.02) = 0.046% QD1 LEU 17 - HA ASN 76 13.77 +/- 2.13 0.534% * 0.5104% (0.35 0.02 0.02) = 0.046% HG3 LYS+ 110 - HA ASN 119 17.62 +/- 5.65 0.752% * 0.3140% (0.21 0.02 0.02) = 0.040% QG2 VAL 62 - HA ARG+ 84 15.73 +/- 2.36 0.338% * 0.6726% (0.46 0.02 0.02) = 0.038% QG2 ILE 29 - HA GLU- 107 13.86 +/- 4.22 0.895% * 0.2373% (0.16 0.02 0.02) = 0.036% QG2 VAL 80 - HA ASN 119 22.19 +/- 8.93 0.884% * 0.2389% (0.16 0.02 0.02) = 0.036% HG3 LYS+ 110 - HA ARG+ 84 23.73 +/- 7.85 0.691% * 0.3022% (0.21 0.02 0.02) = 0.035% QG2 ILE 29 - HA ASN 76 15.39 +/- 0.98 0.332% * 0.5780% (0.39 0.02 0.02) = 0.032% QG2 VAL 62 - HA ASN 119 19.73 +/- 5.53 0.273% * 0.6989% (0.48 0.02 0.02) = 0.032% QG2 VAL 99 - HA GLU- 107 11.75 +/- 3.38 1.236% * 0.1522% (0.10 0.02 0.02) = 0.032% QD1 LEU 17 - HA LYS+ 108 15.10 +/- 5.20 3.548% * 0.0486% (0.03 0.02 0.02) = 0.029% QG1 VAL 105 - HA ARG+ 84 20.06 +/- 4.01 0.288% * 0.5848% (0.40 0.02 0.02) = 0.028% HG3 LYS+ 110 - HA GLU- 107 10.78 +/- 1.71 1.420% * 0.1125% (0.08 0.02 0.02) = 0.027% HG12 ILE 68 - HA ARG+ 84 14.48 +/- 1.00 0.417% * 0.3547% (0.24 0.02 0.02) = 0.025% QG2 VAL 99 - HA ASN 119 18.14 +/- 5.09 0.341% * 0.4249% (0.29 0.02 0.02) = 0.024% QG2 ILE 29 - HA GLU- 10 10.02 +/- 2.34 2.187% * 0.0573% (0.04 0.02 0.02) = 0.021% QG2 VAL 105 - HA ARG+ 84 20.31 +/- 3.87 0.215% * 0.5398% (0.37 0.02 0.02) = 0.020% QD1 LEU 17 - HA GLU- 10 10.36 +/- 2.41 2.287% * 0.0506% (0.03 0.02 0.02) = 0.020% QG2 VAL 73 - HA ASN 119 24.15 +/- 5.40 0.147% * 0.6760% (0.46 0.02 0.02) = 0.017% QG2 VAL 62 - HA GLU- 107 17.28 +/- 2.99 0.313% * 0.2503% (0.17 0.02 0.02) = 0.013% QG2 VAL 73 - HA GLU- 107 18.05 +/- 3.77 0.300% * 0.2421% (0.17 0.02 0.02) = 0.012% QG1 VAL 105 - HA ASN 76 21.61 +/- 1.84 0.120% * 0.5300% (0.36 0.02 0.02) = 0.011% QG2 VAL 105 - HA GLU- 10 19.31 +/- 6.27 1.277% * 0.0485% (0.03 0.02 0.02) = 0.010% QG2 VAL 105 - HA ASN 76 22.01 +/- 2.22 0.124% * 0.4893% (0.33 0.02 0.02) = 0.010% QG2 ILE 29 - HA LYS+ 108 13.52 +/- 4.24 1.069% * 0.0551% (0.04 0.02 0.02) = 0.010% HG12 ILE 68 - HA GLU- 107 17.12 +/- 4.59 0.433% * 0.1320% (0.09 0.02 0.02) = 0.010% HG12 ILE 68 - HA ASN 119 25.52 +/- 6.40 0.151% * 0.3685% (0.25 0.02 0.02) = 0.009% QG1 VAL 105 - HA GLU- 10 19.65 +/- 6.12 0.863% * 0.0525% (0.04 0.02 0.02) = 0.008% QG2 VAL 99 - HA GLU- 10 13.92 +/- 3.52 1.042% * 0.0367% (0.03 0.02 0.02) = 0.006% QG2 VAL 99 - HA LYS+ 108 12.18 +/- 3.23 0.868% * 0.0353% (0.02 0.02 0.02) = 0.005% HG3 LYS+ 110 - HA ASN 76 26.64 +/- 6.22 0.108% * 0.2740% (0.19 0.02 0.02) = 0.005% QG2 VAL 73 - HA LYS+ 108 18.68 +/- 4.10 0.509% * 0.0562% (0.04 0.02 0.02) = 0.005% QG2 VAL 80 - HA GLU- 107 21.29 +/- 4.59 0.254% * 0.0856% (0.06 0.02 0.02) = 0.004% HG12 ILE 68 - HA LYS+ 108 17.97 +/- 5.09 0.671% * 0.0306% (0.02 0.02 0.02) = 0.003% HG3 LYS+ 110 - HA GLU- 10 22.47 +/- 8.29 0.757% * 0.0271% (0.02 0.02 0.02) = 0.003% QG2 VAL 62 - HA LYS+ 108 17.39 +/- 3.00 0.310% * 0.0581% (0.04 0.02 0.02) = 0.003% QG2 VAL 62 - HA GLU- 10 19.96 +/- 2.80 0.177% * 0.0604% (0.04 0.02 0.02) = 0.002% QG2 VAL 73 - HA GLU- 10 22.72 +/- 3.03 0.159% * 0.0584% (0.04 0.02 0.02) = 0.002% QG2 VAL 80 - HA GLU- 10 16.14 +/- 2.48 0.340% * 0.0206% (0.01 0.02 0.02) = 0.001% HG12 ILE 68 - HA GLU- 10 22.69 +/- 3.95 0.189% * 0.0318% (0.02 0.02 0.02) = 0.001% QG2 VAL 80 - HA LYS+ 108 20.99 +/- 5.29 0.261% * 0.0199% (0.01 0.02 0.02) = 0.001% Distance limit 3.94 A violated in 0 structures by 0.05 A, kept. Peak 4314 (0.82, 4.28, 56.51 ppm): 54 chemical-shift based assignments, quality = 0.45, support = 1.91, residual support = 3.15: T QG1 VAL 94 - HA ARG+ 84 5.10 +/- 1.73 12.212% * 39.9373% (0.45 10.00 1.40 1.23) = 61.490% kept T QD2 LEU 17 - HA ARG+ 84 8.18 +/- 1.70 5.279% * 57.1892% (0.45 10.00 2.76 6.28) = 38.066% kept T QD2 LEU 90 - HA ARG+ 84 10.30 +/- 2.88 2.682% * 0.5386% (0.43 10.00 0.02 0.02) = 0.182% kept T QG1 VAL 94 - HA ASN 119 20.11 +/- 8.05 0.487% * 0.5942% (0.47 10.00 0.02 0.02) = 0.036% T QG1 VAL 94 - HA GLU- 107 16.48 +/- 5.99 1.256% * 0.2128% (0.17 10.00 0.02 0.02) = 0.034% QD1 ILE 100 - HA LYS+ 108 12.54 +/- 4.24 5.555% * 0.0384% (0.01 1.00 0.77 0.02) = 0.027% T QG1 VAL 94 - HA ASN 76 14.93 +/- 1.60 0.357% * 0.5184% (0.41 10.00 0.02 0.02) = 0.023% HG2 LYS+ 117 - HA ASN 119 6.72 +/- 1.05 5.359% * 0.0343% (0.27 1.00 0.02 0.02) = 0.023% QD2 LEU 67 - HA ASN 76 7.23 +/- 1.43 3.970% * 0.0363% (0.29 1.00 0.02 0.02) = 0.018% QD2 LEU 67 - HA ARG+ 84 8.61 +/- 1.17 3.230% * 0.0401% (0.32 1.00 0.02 0.02) = 0.016% QD2 LEU 17 - HA ASN 119 17.57 +/- 6.30 1.428% * 0.0594% (0.47 1.00 0.02 0.02) = 0.011% QD2 LEU 90 - HA ASN 119 22.24 +/- 9.63 1.342% * 0.0560% (0.44 1.00 0.02 0.02) = 0.009% QD2 LEU 90 - HA GLU- 10 9.90 +/- 6.07 8.433% * 0.0048% (0.04 1.00 0.02 0.02) = 0.005% QD1 ILE 29 - HA ARG+ 84 11.86 +/- 1.18 0.767% * 0.0467% (0.37 1.00 0.02 0.02) = 0.005% HG2 LYS+ 117 - HA GLU- 107 18.23 +/- 6.82 2.720% * 0.0123% (0.10 1.00 0.02 0.02) = 0.004% QG1 VAL 13 - HA ASN 119 21.18 +/- 7.73 0.623% * 0.0485% (0.38 1.00 0.02 0.02) = 0.004% QD2 LEU 17 - HA ASN 76 13.43 +/- 1.34 0.535% * 0.0518% (0.41 1.00 0.02 0.02) = 0.003% QD1 ILE 29 - HA ASN 119 17.26 +/- 5.47 0.524% * 0.0485% (0.38 1.00 0.02 0.02) = 0.003% QG1 VAL 94 - HA LYS+ 108 16.17 +/- 6.34 4.254% * 0.0049% (0.04 1.00 0.02 0.02) = 0.003% QD1 ILE 29 - HA GLU- 107 12.28 +/- 3.76 1.143% * 0.0174% (0.14 1.00 0.02 0.02) = 0.003% QD1 ILE 29 - HA GLU- 10 11.26 +/- 2.99 4.043% * 0.0042% (0.03 1.00 0.02 0.02) = 0.002% QG1 VAL 94 - HA GLU- 10 9.44 +/- 2.28 3.228% * 0.0051% (0.04 1.00 0.02 0.02) = 0.002% QG1 VAL 13 - HA ARG+ 84 16.43 +/- 2.11 0.354% * 0.0467% (0.37 1.00 0.02 0.02) = 0.002% QD1 ILE 29 - HA ASN 76 15.45 +/- 0.96 0.340% * 0.0423% (0.33 1.00 0.02 0.02) = 0.002% QD2 LEU 67 - HA ASN 119 19.82 +/- 5.73 0.346% * 0.0416% (0.33 1.00 0.02 0.02) = 0.002% HG2 LYS+ 117 - HA ARG+ 84 23.71 +/-10.12 0.410% * 0.0330% (0.26 1.00 0.02 0.02) = 0.002% QD2 LEU 17 - HA GLU- 107 14.72 +/- 4.24 0.623% * 0.0213% (0.17 1.00 0.02 0.02) = 0.002% QD2 LEU 90 - HA GLU- 107 20.97 +/- 6.25 0.655% * 0.0200% (0.16 1.00 0.02 0.02) = 0.002% QG1 VAL 13 - HA GLU- 10 8.21 +/- 1.28 3.126% * 0.0042% (0.03 1.00 0.02 0.02) = 0.002% HG2 LYS+ 117 - HA LYS+ 108 17.65 +/- 6.02 4.134% * 0.0029% (0.02 1.00 0.02 0.02) = 0.001% QD1 ILE 100 - HA ASN 76 13.21 +/- 3.08 0.973% * 0.0105% (0.08 1.00 0.02 0.02) = 0.001% QG2 VAL 13 - HA ASN 119 20.76 +/- 7.72 0.523% * 0.0187% (0.15 1.00 0.02 0.02) = 0.001% QD2 LEU 90 - HA ASN 76 19.94 +/- 3.21 0.197% * 0.0488% (0.39 1.00 0.02 0.02) = 0.001% QG2 VAL 13 - HA GLU- 10 7.22 +/- 1.71 5.451% * 0.0016% (0.01 1.00 0.02 0.02) = 0.001% QD1 ILE 100 - HA ASN 119 18.70 +/- 5.76 0.708% * 0.0120% (0.09 1.00 0.02 0.02) = 0.001% QG2 VAL 13 - HA ARG+ 84 15.37 +/- 2.45 0.467% * 0.0180% (0.14 1.00 0.02 0.02) = 0.001% QG1 VAL 13 - HA GLU- 107 18.33 +/- 5.46 0.429% * 0.0174% (0.14 1.00 0.02 0.02) = 0.001% QD2 LEU 17 - HA GLU- 10 11.41 +/- 2.39 1.382% * 0.0051% (0.04 1.00 0.02 0.02) = 0.001% QD2 LEU 17 - HA LYS+ 108 14.34 +/- 4.21 1.241% * 0.0049% (0.04 1.00 0.02 0.02) = 0.001% QD2 LEU 67 - HA GLU- 107 15.83 +/- 3.31 0.354% * 0.0149% (0.12 1.00 0.02 0.02) = 0.001% QD1 ILE 100 - HA ARG+ 84 14.72 +/- 1.45 0.452% * 0.0115% (0.09 1.00 0.02 0.02) = 0.001% QD1 ILE 29 - HA LYS+ 108 12.19 +/- 3.59 1.253% * 0.0040% (0.03 1.00 0.02 0.02) = 0.001% QG1 VAL 13 - HA ASN 76 24.01 +/- 2.46 0.116% * 0.0423% (0.33 1.00 0.02 0.02) = 0.001% HG2 LYS+ 117 - HA ASN 76 26.70 +/- 6.80 0.160% * 0.0299% (0.24 1.00 0.02 0.02) = 0.001% QD1 ILE 100 - HA GLU- 107 11.80 +/- 3.36 1.096% * 0.0043% (0.03 1.00 0.02 0.02) = 0.001% QG1 VAL 13 - HA LYS+ 108 17.46 +/- 5.89 1.112% * 0.0040% (0.03 1.00 0.02 0.02) = 0.001% QD2 LEU 90 - HA LYS+ 108 20.35 +/- 6.92 0.950% * 0.0047% (0.04 1.00 0.02 0.02) = 0.001% QG2 VAL 13 - HA GLU- 107 17.59 +/- 5.73 0.581% * 0.0067% (0.05 1.00 0.02 0.02) = 0.000% QG2 VAL 13 - HA ASN 76 22.90 +/- 2.60 0.146% * 0.0163% (0.13 1.00 0.02 0.02) = 0.000% QG2 VAL 13 - HA LYS+ 108 16.75 +/- 6.03 1.242% * 0.0016% (0.01 1.00 0.02 0.02) = 0.000% QD2 LEU 67 - HA GLU- 10 16.40 +/- 2.45 0.463% * 0.0036% (0.03 1.00 0.02 0.02) = 0.000% HG2 LYS+ 117 - HA GLU- 10 25.13 +/- 9.65 0.481% * 0.0030% (0.02 1.00 0.02 0.02) = 0.000% QD2 LEU 67 - HA LYS+ 108 16.06 +/- 3.68 0.364% * 0.0035% (0.03 1.00 0.02 0.02) = 0.000% QD1 ILE 100 - HA GLU- 10 18.15 +/- 4.22 0.444% * 0.0010% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 5 structures by 0.97 A, kept. Peak 4315 (4.21, 4.22, 56.75 ppm): 3 diagonal assignments: HA GLU- 12 - HA GLU- 12 (0.66) kept HA GLU- 10 - HA GLU- 10 (0.17) kept HA LYS+ 108 - HA LYS+ 108 (0.17) kept Reference assignment not found: HA GLU- 75 - HA GLU- 75 Peak 4319 (8.09, 4.22, 56.75 ppm): 56 chemical-shift based assignments, quality = 0.127, support = 3.31, residual support = 34.5: * O HN GLU- 75 - HA GLU- 75 2.73 +/- 0.18 32.372% * 37.6271% (0.07 10.0 3.69 41.27) = 83.023% kept HN LYS+ 110 - HA LYS+ 108 6.38 +/- 0.44 2.662% * 39.0366% (0.65 1.0 2.07 0.39) = 7.082% kept HN ASN 15 - HA GLU- 12 3.94 +/- 1.37 16.048% * 3.4336% (0.09 1.0 1.34 6.04) = 3.756% kept HN LYS+ 110 - HA GLU- 12 20.72 +/- 7.91 6.876% * 7.8429% (0.59 1.0 0.46 0.02) = 3.676% kept HN GLU- 75 - HA ASN 76 5.21 +/- 0.34 4.994% * 4.2528% (0.08 1.0 1.86 0.02) = 1.448% kept HN MET 118 - HA ASN 119 4.19 +/- 0.65 11.043% * 0.7010% (0.03 1.0 0.77 0.02) = 0.528% kept HN CYS 121 - HA ASN 119 5.32 +/- 0.77 5.278% * 0.7787% (0.11 1.0 0.24 0.02) = 0.280% kept HN LYS+ 110 - HA GLU- 107 8.55 +/- 1.00 1.193% * 0.8835% (0.28 1.0 0.11 0.02) = 0.072% HN LYS+ 110 - HA GLU- 10 21.15 +/- 8.37 0.528% * 0.3799% (0.66 1.0 0.02 0.02) = 0.014% HN VAL 122 - HA ASN 119 6.89 +/- 1.37 3.166% * 0.0612% (0.11 1.0 0.02 0.02) = 0.013% HN SER 88 - HA GLU- 10 12.11 +/- 6.46 2.353% * 0.0742% (0.13 1.0 0.02 0.02) = 0.012% HN VAL 122 - HA LYS+ 108 17.97 +/- 5.55 0.468% * 0.3506% (0.61 1.0 0.02 0.02) = 0.011% HN ASN 15 - HA GLU- 10 8.30 +/- 1.90 2.582% * 0.0573% (0.10 1.0 0.02 0.02) = 0.010% HN CYS 121 - HA LYS+ 108 18.81 +/- 6.24 0.390% * 0.3765% (0.65 1.0 0.02 0.02) = 0.010% HN VAL 122 - HA GLU- 12 24.47 +/- 9.53 0.436% * 0.3167% (0.55 1.0 0.02 0.02) = 0.009% HN CYS 121 - HA GLU- 12 24.85 +/- 9.39 0.314% * 0.3400% (0.59 1.0 0.02 0.02) = 0.007% HN CYS 121 - HA GLU- 10 26.33 +/-10.32 0.254% * 0.3799% (0.66 1.0 0.02 0.02) = 0.007% HN MET 118 - HA LYS+ 108 17.89 +/- 5.29 0.713% * 0.1047% (0.18 1.0 0.02 0.02) = 0.005% HN VAL 122 - HA GLU- 10 25.90 +/-10.29 0.193% * 0.3539% (0.61 1.0 0.02 0.02) = 0.005% HN VAL 122 - HA GLU- 107 19.36 +/- 5.88 0.347% * 0.1511% (0.26 1.0 0.02 0.02) = 0.004% HN LYS+ 110 - HA ASN 119 17.08 +/- 5.62 0.783% * 0.0657% (0.11 1.0 0.02 0.02) = 0.004% HN CYS 121 - HA GLU- 107 20.20 +/- 6.57 0.295% * 0.1623% (0.28 1.0 0.02 0.02) = 0.003% HN LYS+ 110 - HA GLU- 64 18.84 +/- 5.35 0.755% * 0.0440% (0.08 1.0 0.02 0.02) = 0.002% HN CYS 121 - HA GLU- 64 23.98 +/- 6.66 0.699% * 0.0440% (0.08 1.0 0.02 0.02) = 0.002% HN SER 88 - HA GLU- 12 13.76 +/- 3.85 0.436% * 0.0664% (0.12 1.0 0.02 0.02) = 0.002% HN GLU- 75 - HA LYS+ 108 23.81 +/- 4.47 0.076% * 0.3506% (0.61 1.0 0.02 0.02) = 0.002% HN ASN 15 - HA LYS+ 108 20.19 +/- 7.11 0.453% * 0.0568% (0.10 1.0 0.02 0.02) = 0.002% HN SER 88 - HA LYS+ 108 23.57 +/- 8.18 0.340% * 0.0735% (0.13 1.0 0.02 0.02) = 0.002% HN VAL 122 - HA GLU- 64 23.48 +/- 6.98 0.510% * 0.0410% (0.07 1.0 0.02 0.02) = 0.001% HN MET 118 - HA GLU- 107 18.86 +/- 5.70 0.433% * 0.0451% (0.08 1.0 0.02 0.02) = 0.001% HN GLU- 75 - HA GLU- 10 24.73 +/- 2.51 0.050% * 0.3539% (0.61 1.0 0.02 0.02) = 0.001% HN MET 118 - HA GLU- 12 24.54 +/- 8.44 0.164% * 0.0945% (0.16 1.0 0.02 0.02) = 0.001% HN MET 118 - HA GLU- 10 25.87 +/- 9.49 0.144% * 0.1056% (0.18 1.0 0.02 0.02) = 0.001% HN GLU- 75 - HA GLU- 12 26.11 +/- 1.95 0.040% * 0.3167% (0.55 1.0 0.02 0.02) = 0.001% HN GLU- 75 - HA GLU- 107 23.39 +/- 4.09 0.069% * 0.1511% (0.26 1.0 0.02 0.02) = 0.001% HN SER 88 - HA GLU- 107 24.36 +/- 7.85 0.316% * 0.0317% (0.05 1.0 0.02 0.02) = 0.001% HN GLU- 75 - HA GLU- 64 15.30 +/- 1.63 0.234% * 0.0410% (0.07 1.0 0.02 0.02) = 0.001% HN ASN 15 - HA GLU- 107 21.18 +/- 6.99 0.348% * 0.0245% (0.04 1.0 0.02 0.02) = 0.001% HN SER 88 - HA ASN 119 25.93 +/-12.15 0.547% * 0.0128% (0.02 1.0 0.02 0.02) = 0.000% HN GLU- 75 - HA ASN 119 28.46 +/- 7.47 0.048% * 0.0612% (0.11 1.0 0.02 0.02) = 0.000% HN ASN 15 - HA ASN 119 24.01 +/- 9.02 0.274% * 0.0099% (0.02 1.0 0.02 0.02) = 0.000% HN LYS+ 110 - HA GLU- 75 26.08 +/- 4.87 0.060% * 0.0404% (0.07 1.0 0.02 0.02) = 0.000% HN LYS+ 110 - HA ASN 76 26.89 +/- 4.36 0.048% * 0.0490% (0.09 1.0 0.02 0.02) = 0.000% HN MET 118 - HA GLU- 64 22.17 +/- 6.16 0.150% * 0.0122% (0.02 1.0 0.02 0.02) = 0.000% HN CYS 121 - HA ASN 76 30.18 +/- 7.35 0.035% * 0.0490% (0.09 1.0 0.02 0.02) = 0.000% HN VAL 122 - HA ASN 76 29.86 +/- 7.35 0.037% * 0.0457% (0.08 1.0 0.02 0.02) = 0.000% HN CYS 121 - HA GLU- 75 30.57 +/- 7.47 0.036% * 0.0404% (0.07 1.0 0.02 0.02) = 0.000% HN VAL 122 - HA GLU- 75 30.16 +/- 7.38 0.037% * 0.0376% (0.07 1.0 0.02 0.02) = 0.000% HN MET 118 - HA ASN 76 28.17 +/- 6.34 0.045% * 0.0136% (0.02 1.0 0.02 0.02) = 0.000% HN SER 88 - HA ASN 76 23.11 +/- 1.90 0.061% * 0.0096% (0.02 1.0 0.02 0.02) = 0.000% HN MET 118 - HA GLU- 75 28.56 +/- 6.09 0.043% * 0.0112% (0.02 1.0 0.02 0.02) = 0.000% HN SER 88 - HA GLU- 75 23.37 +/- 1.84 0.056% * 0.0079% (0.01 1.0 0.02 0.02) = 0.000% HN ASN 15 - HA GLU- 64 24.53 +/- 2.80 0.055% * 0.0066% (0.01 1.0 0.02 0.02) = 0.000% HN SER 88 - HA GLU- 64 27.55 +/- 2.82 0.038% * 0.0086% (0.01 1.0 0.02 0.02) = 0.000% HN ASN 15 - HA ASN 76 25.74 +/- 1.80 0.041% * 0.0074% (0.01 1.0 0.02 0.02) = 0.000% HN ASN 15 - HA GLU- 75 26.44 +/- 1.55 0.037% * 0.0061% (0.01 1.0 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 4322 (8.10, 2.01, 30.52 ppm): 30 chemical-shift based assignments, quality = 0.0727, support = 3.53, residual support = 40.9: O HN GLU- 75 - HB3 GLU- 75 2.64 +/- 0.65 60.154% * 79.0931% (0.07 10.0 3.57 41.27) = 99.044% kept HN LYS+ 110 - HB2 HIS+ 14 21.18 +/- 6.86 2.684% * 10.6759% (0.41 1.0 0.46 0.02) = 0.596% kept HN SER 88 - HB3 GLU- 10 12.15 +/- 6.92 11.326% * 0.5689% (0.51 1.0 0.02 0.02) = 0.134% kept HN GLY 26 - HB3 GLU- 107 12.01 +/- 4.49 5.225% * 0.4087% (0.36 1.0 0.02 0.02) = 0.044% HN GLY 26 - HB3 GLU- 10 14.43 +/- 6.27 4.633% * 0.3772% (0.33 1.0 0.02 0.02) = 0.036% HN VAL 122 - HB2 HIS+ 14 23.11 +/-10.08 1.233% * 1.0118% (0.90 1.0 0.02 0.02) = 0.026% HN SER 88 - HB2 HIS+ 14 14.29 +/- 4.18 2.110% * 0.5844% (0.52 1.0 0.02 0.02) = 0.026% HN VAL 122 - HB3 GLU- 107 19.90 +/- 6.27 0.975% * 1.0673% (0.95 1.0 0.02 0.02) = 0.022% HN LYS+ 110 - HB3 GLU- 107 9.28 +/- 0.81 1.800% * 0.4882% (0.43 1.0 0.02 0.02) = 0.018% HN LYS+ 110 - HB3 GLU- 10 21.21 +/- 8.68 1.087% * 0.4505% (0.40 1.0 0.02 0.02) = 0.010% HN SER 88 - HB3 GLU- 107 24.16 +/- 7.92 0.716% * 0.6165% (0.55 1.0 0.02 0.02) = 0.009% HN VAL 122 - HB3 GLU- 10 26.31 +/-10.90 0.379% * 0.9850% (0.87 1.0 0.02 0.02) = 0.008% HN CYS 121 - HB2 HIS+ 14 23.41 +/- 9.83 0.654% * 0.4628% (0.41 1.0 0.02 0.02) = 0.006% HN CYS 121 - HB3 GLU- 107 20.80 +/- 6.83 0.558% * 0.4882% (0.43 1.0 0.02 0.02) = 0.006% HN GLY 26 - HB2 HIS+ 14 16.86 +/- 3.41 0.501% * 0.3874% (0.34 1.0 0.02 0.02) = 0.004% HN CYS 121 - HB3 GLU- 10 26.76 +/-10.96 0.431% * 0.4505% (0.40 1.0 0.02 0.02) = 0.004% HN GLU- 75 - HB3 GLU- 107 23.10 +/- 3.80 0.143% * 0.4087% (0.36 1.0 0.02 0.02) = 0.001% HN GLU- 75 - HB3 GLU- 10 24.66 +/- 2.73 0.108% * 0.3772% (0.33 1.0 0.02 0.02) = 0.001% HN GLU- 75 - HB2 HIS+ 14 25.97 +/- 2.23 0.101% * 0.3874% (0.34 1.0 0.02 0.02) = 0.001% HN VAL 122 - HB3 GLU- 56 19.66 +/- 9.23 0.696% * 0.0357% (0.03 1.0 0.02 0.02) = 0.001% HN GLY 26 - HB3 GLU- 56 12.89 +/- 3.34 1.766% * 0.0137% (0.01 1.0 0.02 0.02) = 0.001% HN LYS+ 110 - HB3 GLU- 56 16.40 +/- 5.72 1.284% * 0.0163% (0.01 1.0 0.02 0.02) = 0.000% HN VAL 122 - HB3 GLU- 75 30.56 +/- 7.89 0.101% * 0.2066% (0.18 1.0 0.02 0.02) = 0.000% HN SER 88 - HB3 GLU- 75 22.28 +/- 2.22 0.142% * 0.1193% (0.11 1.0 0.02 0.02) = 0.000% HN GLY 26 - HB3 GLU- 75 23.51 +/- 1.83 0.125% * 0.0791% (0.07 1.0 0.02 0.02) = 0.000% HN CYS 121 - HB3 GLU- 56 20.37 +/- 8.80 0.584% * 0.0163% (0.01 1.0 0.02 0.02) = 0.000% HN LYS+ 110 - HB3 GLU- 75 26.55 +/- 5.14 0.098% * 0.0945% (0.08 1.0 0.02 0.02) = 0.000% HN CYS 121 - HB3 GLU- 75 31.00 +/- 8.06 0.083% * 0.0945% (0.08 1.0 0.02 0.02) = 0.000% HN GLU- 75 - HB3 GLU- 56 22.67 +/- 3.56 0.210% * 0.0137% (0.01 1.0 0.02 0.02) = 0.000% HN SER 88 - HB3 GLU- 56 25.34 +/- 3.04 0.094% * 0.0206% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 4323 (8.10, 2.20, 31.75 ppm): 12 chemical-shift based assignments, quality = 0.0701, support = 3.56, residual support = 41.2: O HN GLU- 75 - HB3 GLU- 75 2.64 +/- 0.65 78.038% * 97.9361% (0.07 10.0 3.57 41.27) = 99.944% kept HN GLY 26 - HB2 PRO 52 9.25 +/- 2.94 14.743% * 0.1561% (0.11 1.0 0.02 0.02) = 0.030% HN VAL 122 - HB2 PRO 52 19.11 +/- 8.90 3.078% * 0.4077% (0.29 1.0 0.02 0.10) = 0.016% HN LYS+ 110 - HB2 PRO 52 15.45 +/- 4.45 1.743% * 0.1865% (0.13 1.0 0.02 0.02) = 0.004% HN CYS 121 - HB2 PRO 52 19.91 +/- 8.10 1.108% * 0.1865% (0.13 1.0 0.02 0.02) = 0.003% HN SER 88 - HB2 PRO 52 20.00 +/- 2.67 0.366% * 0.2355% (0.17 1.0 0.02 0.02) = 0.001% HN GLU- 75 - HB2 PRO 52 22.77 +/- 1.21 0.202% * 0.1561% (0.11 1.0 0.02 0.02) = 0.000% HN SER 88 - HB3 GLU- 75 22.28 +/- 2.22 0.204% * 0.1477% (0.11 1.0 0.02 0.02) = 0.000% HN VAL 122 - HB3 GLU- 75 30.56 +/- 7.89 0.109% * 0.2558% (0.18 1.0 0.02 0.02) = 0.000% HN GLY 26 - HB3 GLU- 75 23.51 +/- 1.83 0.182% * 0.0979% (0.07 1.0 0.02 0.02) = 0.000% HN LYS+ 110 - HB3 GLU- 75 26.55 +/- 5.14 0.131% * 0.1170% (0.08 1.0 0.02 0.02) = 0.000% HN CYS 121 - HB3 GLU- 75 31.00 +/- 8.06 0.096% * 0.1170% (0.08 1.0 0.02 0.02) = 0.000% Reference assignment not found: HN GLU- 75 - HB2 GLU- 75 Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 4324 (8.82, 1.96, 35.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 4325 (8.84, 2.04, 35.72 ppm): 4 chemical-shift based assignments, quality = 0.0995, support = 3.15, residual support = 6.08: O HN LYS+ 32 - HB3 PRO 31 4.41 +/- 0.10 93.300% * 99.7440% (0.10 10.0 3.15 6.08) = 99.994% kept HN ASN 57 - HB3 PRO 31 17.46 +/- 3.66 3.565% * 0.0779% (0.08 1.0 0.02 0.02) = 0.003% HN LYS+ 60 - HB3 PRO 31 20.94 +/- 2.81 1.668% * 0.1449% (0.14 1.0 0.02 0.02) = 0.003% HN ILE 68 - HB3 PRO 31 18.09 +/- 1.68 1.467% * 0.0332% (0.03 1.0 0.02 0.02) = 0.001% Distance limit 4.25 A violated in 0 structures by 0.16 A, kept. Peak 4326 (4.80, 2.91, 41.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 4327 (4.80, 2.76, 41.87 ppm): 4 chemical-shift based assignments, quality = 0.302, support = 0.02, residual support = 0.02: HA LEU 23 - HB3 ASP- 115 19.14 +/- 4.96 40.919% * 37.0621% (0.37 0.02 0.02) = 55.613% kept HA GLU- 18 - HB3 ASP- 115 22.63 +/- 9.18 24.777% * 24.4600% (0.25 0.02 0.02) = 22.224% kept HA ASN 15 - HB3 ASP- 115 22.58 +/- 8.61 24.680% * 15.5445% (0.16 0.02 0.02) = 14.068% kept HB THR 39 - HB3 ASP- 115 28.07 +/- 7.05 9.625% * 22.9334% (0.23 0.02 0.02) = 8.094% kept Distance limit 3.90 A violated in 20 structures by 10.95 A, eliminated. Peak unassigned. Peak 4328 (2.62, 1.03, 24.97 ppm): 6 chemical-shift based assignments, quality = 0.978, support = 2.45, residual support = 37.1: * O T HE3 LYS+ 20 - HG3 LYS+ 20 3.32 +/- 0.50 91.628% * 99.7531% (0.98 10.0 10.00 2.45 37.08) = 99.994% kept HB2 ASP- 25 - HG3 LYS+ 20 12.84 +/- 2.61 3.504% * 0.1018% (1.00 1.0 1.00 0.02 0.02) = 0.004% HB2 PHE 34 - HG3 LYS+ 20 12.48 +/- 1.24 1.987% * 0.0617% (0.61 1.0 1.00 0.02 0.42) = 0.001% HG2 MET 118 - HG3 LYS+ 20 24.09 +/- 8.44 0.873% * 0.0495% (0.49 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 82 - HG3 LYS+ 20 14.17 +/- 0.90 1.414% * 0.0201% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 36 - HG3 LYS+ 20 18.53 +/- 1.78 0.595% * 0.0138% (0.14 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 4329 (0.71, 0.70, 21.72 ppm): 2 diagonal assignments: * QG2 THR 96 - QG2 THR 96 (0.52) kept QG2 VAL 94 - QG2 VAL 94 (0.24) kept Peak 4330 (8.78, 0.69, 14.34 ppm): 4 chemical-shift based assignments, quality = 0.796, support = 4.96, residual support = 60.1: HN THR 95 - QD1 ILE 19 3.70 +/- 0.89 41.358% * 59.7803% (0.94 5.02 44.17) = 52.387% kept * HN PHE 34 - QD1 ILE 19 3.16 +/- 0.51 56.300% * 39.9052% (0.64 4.90 77.72) = 47.604% kept HN SER 69 - QD1 ILE 19 11.20 +/- 1.15 1.508% * 0.2016% (0.79 0.02 0.02) = 0.006% HN VAL 62 - QD1 ILE 19 13.61 +/- 1.64 0.835% * 0.1129% (0.44 0.02 0.02) = 0.002% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 4331 (8.60, 0.69, 14.34 ppm): 4 chemical-shift based assignments, quality = 0.975, support = 6.32, residual support = 45.0: * HN LYS+ 20 - QD1 ILE 19 4.43 +/- 0.34 51.506% * 93.5779% (0.99 6.50 46.43) = 96.839% kept HN VAL 80 - QD1 ILE 19 6.06 +/- 0.99 25.018% * 6.1284% (0.56 0.75 1.72) = 3.080% kept HN THR 39 - QD1 ILE 19 6.35 +/- 1.03 21.697% * 0.1751% (0.60 0.02 0.02) = 0.076% HN VAL 73 - QD1 ILE 19 13.85 +/- 1.13 1.779% * 0.1187% (0.41 0.02 0.02) = 0.004% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 4332 (6.88, 0.69, 14.34 ppm): 4 chemical-shift based assignments, quality = 0.782, support = 2.21, residual support = 11.2: QD PHE 21 - QD1 ILE 19 5.20 +/- 0.52 41.385% * 76.5455% (0.91 2.28 11.18) = 78.313% kept * HZ PHE 21 - QD1 ILE 19 5.38 +/- 0.66 38.746% * 22.3437% (0.31 1.99 11.18) = 21.402% kept HD21 ASN 119 - QD1 ILE 19 20.40 +/- 8.98 11.359% * 0.7273% (0.99 0.02 0.02) = 0.204% kept HD22 ASN 15 - QD1 ILE 19 10.24 +/- 1.74 8.511% * 0.3835% (0.52 0.02 0.02) = 0.081% Distance limit 4.83 A violated in 0 structures by 0.02 A, kept. Peak 4333 (7.33, 0.69, 14.34 ppm): 6 chemical-shift based assignments, quality = 0.858, support = 7.1, residual support = 77.7: QD PHE 34 - QD1 ILE 19 2.21 +/- 0.51 59.143% * 33.3919% (0.79 7.40 77.72) = 65.014% kept * QE PHE 34 - QD1 ILE 19 3.35 +/- 0.54 19.658% * 40.2278% (0.98 7.20 77.72) = 26.033% kept HZ PHE 34 - QD1 ILE 19 4.68 +/- 0.69 10.385% * 26.1092% (0.98 4.67 77.72) = 8.926% kept HN ARG+ 84 - QD1 ILE 19 6.52 +/- 1.72 8.522% * 0.0774% (0.68 0.02 0.02) = 0.022% HN VAL 47 - QD1 ILE 19 7.23 +/- 0.79 1.922% * 0.0819% (0.72 0.02 0.02) = 0.005% HZ2 TRP 51 - QD1 ILE 19 12.96 +/- 0.90 0.371% * 0.1118% (0.98 0.02 0.02) = 0.001% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 4334 (8.78, 0.02, 16.86 ppm): 4 chemical-shift based assignments, quality = 0.922, support = 6.78, residual support = 46.3: HN THR 95 - QG2 ILE 19 3.42 +/- 0.85 68.704% * 83.9614% (0.96 6.97 44.17) = 93.565% kept * HN PHE 34 - QG2 ILE 19 5.71 +/- 0.82 25.120% * 15.7458% (0.31 4.09 77.72) = 6.416% kept HN SER 69 - QG2 ILE 19 9.05 +/- 1.02 4.510% * 0.2491% (1.00 0.02 0.02) = 0.018% HN VAL 62 - QG2 ILE 19 12.71 +/- 1.68 1.666% * 0.0437% (0.17 0.02 0.02) = 0.001% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 4335 (8.82, 1.76, 31.52 ppm): 3 chemical-shift based assignments, quality = 0.183, support = 2.21, residual support = 5.61: * HN LYS+ 32 - HB3 GLU- 18 5.70 +/- 1.91 91.709% * 98.2876% (0.18 2.21 5.61) = 99.921% kept HN ASN 57 - HB3 GLU- 18 19.60 +/- 2.90 4.764% * 0.8476% (0.17 0.02 0.02) = 0.045% HN LYS+ 60 - HB3 GLU- 18 21.08 +/- 1.32 3.527% * 0.8647% (0.18 0.02 0.02) = 0.034% Distance limit 4.65 A violated in 9 structures by 1.42 A, kept. Peak 4336 (8.82, 2.02, 31.51 ppm): 9 chemical-shift based assignments, quality = 0.249, support = 2.37, residual support = 5.27: HN LYS+ 60 - HB3 GLU- 64 4.49 +/- 1.61 52.218% * 56.2998% (0.25 2.61 5.12) = 67.681% kept * HN LYS+ 32 - HB2 GLU- 18 5.78 +/- 2.21 34.951% * 39.9893% (0.25 1.88 5.61) = 32.176% kept HN ASN 57 - HB3 GLU- 64 10.08 +/- 1.80 7.299% * 0.4236% (0.25 0.02 0.02) = 0.071% HN LYS+ 60 - HB3 GLU- 75 20.25 +/- 2.79 1.562% * 0.6730% (0.39 0.02 0.02) = 0.024% HN ASN 57 - HB3 GLU- 75 23.04 +/- 3.53 0.922% * 0.6597% (0.38 0.02 0.02) = 0.014% HN LYS+ 32 - HB3 GLU- 75 20.62 +/- 1.73 0.626% * 0.6912% (0.40 0.02 0.02) = 0.010% HN LYS+ 32 - HB3 GLU- 64 19.83 +/- 2.35 0.949% * 0.4438% (0.26 0.02 0.02) = 0.010% HN ASN 57 - HB2 GLU- 18 19.63 +/- 2.71 0.826% * 0.4057% (0.24 0.02 0.02) = 0.008% HN LYS+ 60 - HB2 GLU- 18 21.06 +/- 1.34 0.647% * 0.4139% (0.24 0.02 0.02) = 0.006% Distance limit 4.69 A violated in 0 structures by 0.08 A, kept. Peak 4338 (4.86, 2.02, 27.60 ppm): 12 chemical-shift based assignments, quality = 0.928, support = 2.92, residual support = 15.7: HA ASP- 115 - HG2 PRO 116 4.77 +/- 0.05 42.784% * 93.4775% (0.93 2.94 15.84) = 99.025% kept HA THR 96 - HG3 PRO 86 9.88 +/- 1.81 6.661% * 4.8686% (0.29 0.50 0.02) = 0.803% kept HA ASP- 115 - HG3 PRO 112 10.02 +/- 2.92 14.647% * 0.1184% (0.17 0.02 0.02) = 0.043% HA THR 96 - HG2 PRO 116 21.36 +/- 7.61 2.587% * 0.4874% (0.72 0.02 0.02) = 0.031% HA ILE 19 - HG3 PRO 86 9.29 +/- 1.90 8.789% * 0.1314% (0.19 0.02 0.02) = 0.029% HA ASP- 115 - HG3 PRO 86 24.72 +/-11.57 3.492% * 0.2553% (0.38 0.02 0.02) = 0.022% HA ASP- 115 - HG2 PRO 112 9.82 +/- 2.73 10.925% * 0.0802% (0.12 0.02 0.02) = 0.022% HA ILE 19 - HG2 PRO 116 20.77 +/- 7.86 1.677% * 0.3267% (0.48 0.02 0.02) = 0.014% HA ILE 19 - HG3 PRO 112 18.87 +/- 6.08 3.224% * 0.0609% (0.09 0.02 0.02) = 0.005% HA THR 96 - HG3 PRO 112 18.65 +/- 4.95 1.287% * 0.0909% (0.13 0.02 0.02) = 0.003% HA ILE 19 - HG2 PRO 112 18.35 +/- 6.15 2.675% * 0.0412% (0.06 0.02 0.02) = 0.003% HA THR 96 - HG2 PRO 112 18.26 +/- 5.16 1.253% * 0.0615% (0.09 0.02 0.02) = 0.002% Distance limit 4.79 A violated in 0 structures by 0.01 A, kept. Peak 4339 (1.96, 1.96, 32.85 ppm): 5 diagonal assignments: HB2 PRO 35 - HB2 PRO 35 (0.66) kept HB VAL 13 - HB VAL 13 (0.61) kept HB3 LYS+ 55 - HB3 LYS+ 55 (0.33) kept HB2 LYS+ 108 - HB2 LYS+ 108 (0.04) kept HB2 GLU- 75 - HB2 GLU- 75 (0.03) kept Reference assignment not found: HB3 LYS+ 117 - HB3 LYS+ 117 Peak 4340 (2.03, 2.03, 29.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HD3 LYS+ 117 - HD3 LYS+ 117 Peak unassigned. Peak 4341 (8.42, 2.03, 29.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HN LYS+ 117 - HD3 LYS+ 117 Peak unassigned. Peak 4342 (1.77, 2.23, 42.87 ppm): 12 chemical-shift based assignments, quality = 0.474, support = 3.0, residual support = 19.9: * O T HD3 PRO 59 - HA1 GLY 58 3.04 +/- 0.79 54.271% * 97.3133% (0.47 10.0 10.00 3.00 19.90) = 99.917% kept HG3 ARG+ 53 - HA1 GLY 58 7.33 +/- 2.58 17.159% * 0.1491% (0.73 1.0 1.00 0.02 0.02) = 0.048% T HB3 GLU- 18 - HA1 GLY 58 19.24 +/- 1.33 0.284% * 1.7150% (0.84 1.0 10.00 0.02 0.02) = 0.009% HB2 LYS+ 117 - HA1 GLY 58 16.56 +/- 8.15 11.987% * 0.0340% (0.17 1.0 1.00 0.02 0.02) = 0.008% HB3 LYS+ 108 - HA1 GLY 58 14.31 +/- 5.08 4.766% * 0.0531% (0.26 1.0 1.00 0.02 0.02) = 0.005% HB3 LEU 23 - HA1 GLY 58 8.69 +/- 1.93 6.564% * 0.0301% (0.15 1.0 1.00 0.02 0.02) = 0.004% HG3 LYS+ 63 - HA1 GLY 58 12.19 +/- 1.60 1.351% * 0.1248% (0.61 1.0 1.00 0.02 0.02) = 0.003% HB3 LYS+ 63 - HA1 GLY 58 10.83 +/- 1.54 1.730% * 0.0531% (0.26 1.0 1.00 0.02 0.02) = 0.002% HG2 PRO 31 - HA1 GLY 58 16.81 +/- 3.26 0.614% * 0.1181% (0.58 1.0 1.00 0.02 0.02) = 0.001% HB2 LEU 17 - HA1 GLY 58 13.87 +/- 1.65 0.890% * 0.0707% (0.34 1.0 1.00 0.02 0.02) = 0.001% HB2 ARG+ 84 - HA1 GLY 58 22.44 +/- 2.29 0.199% * 0.1685% (0.82 1.0 1.00 0.02 0.02) = 0.001% HG2 ARG+ 84 - HA1 GLY 58 23.62 +/- 2.17 0.186% * 0.1704% (0.83 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.88 A violated in 0 structures by 0.02 A, kept. Peak 4343 (2.23, 1.86, 47.63 ppm): 15 chemical-shift based assignments, quality = 0.397, support = 2.76, residual support = 19.8: * O T HA1 GLY 58 - HD2 PRO 59 3.30 +/- 0.49 68.950% * 96.5151% (0.40 10.0 10.00 2.76 19.90) = 99.720% kept HG3 GLN 102 - HD2 PRO 59 11.17 +/- 4.02 8.630% * 1.8171% (0.63 1.0 1.00 0.24 0.02) = 0.235% kept HG2 PRO 112 - HD2 PRO 59 13.05 +/- 6.36 4.141% * 0.1831% (0.75 1.0 1.00 0.02 0.02) = 0.011% HB2 PRO 52 - HD2 PRO 59 10.31 +/- 1.73 3.506% * 0.1693% (0.70 1.0 1.00 0.02 0.02) = 0.009% HB2 GLU- 50 - HD2 PRO 59 10.76 +/- 1.99 2.920% * 0.1187% (0.49 1.0 1.00 0.02 0.60) = 0.005% HB3 GLU- 45 - HD2 PRO 59 12.23 +/- 1.85 1.881% * 0.1735% (0.71 1.0 1.00 0.02 0.02) = 0.005% HG3 GLU- 109 - HD2 PRO 59 16.53 +/- 4.76 1.424% * 0.1693% (0.70 1.0 1.00 0.02 0.02) = 0.004% HG3 MET 97 - HD2 PRO 59 14.01 +/- 1.79 1.708% * 0.0965% (0.40 1.0 1.00 0.02 0.02) = 0.002% HG3 GLN 16 - HD2 PRO 59 15.64 +/- 3.08 0.966% * 0.1645% (0.68 1.0 1.00 0.02 0.02) = 0.002% HG3 GLU- 54 - HD2 PRO 59 10.57 +/- 2.36 3.144% * 0.0408% (0.17 1.0 1.00 0.02 0.02) = 0.002% HG3 GLU- 10 - HD2 PRO 59 22.68 +/- 4.37 0.373% * 0.1591% (0.65 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 18 - HD2 PRO 59 19.59 +/- 1.38 0.400% * 0.1332% (0.55 1.0 1.00 0.02 0.02) = 0.001% HB3 ASN 15 - HD2 PRO 59 20.00 +/- 1.71 0.386% * 0.1332% (0.55 1.0 1.00 0.02 0.02) = 0.001% HG3 MET 126 - HD2 PRO 59 28.54 +/- 8.93 0.651% * 0.0754% (0.31 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 107 - HD2 PRO 59 16.48 +/- 4.51 0.918% * 0.0510% (0.21 1.0 1.00 0.02 0.02) = 0.001% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 4350 (1.86, 1.75, 47.61 ppm): 11 chemical-shift based assignments, quality = 0.654, support = 3.26, residual support = 12.5: * O HD2 PRO 59 - HD3 PRO 59 1.75 +/- 0.00 85.008% * 83.0621% (0.66 10.0 3.25 12.52) = 97.883% kept O HB2 PRO 59 - HD3 PRO 59 3.71 +/- 0.23 9.272% * 16.4379% (0.13 10.0 3.52 12.52) = 2.113% kept HB3 LYS+ 60 - HD3 PRO 59 7.38 +/- 0.70 1.269% * 0.0694% (0.56 1.0 0.02 14.11) = 0.001% HB2 LYS+ 66 - HD3 PRO 59 10.91 +/- 2.84 1.551% * 0.0404% (0.32 1.0 0.02 0.27) = 0.001% HD3 PRO 52 - HD3 PRO 59 8.52 +/- 1.29 0.954% * 0.0537% (0.43 1.0 0.02 0.02) = 0.001% HB2 PRO 104 - HD3 PRO 59 14.02 +/- 4.66 0.555% * 0.0745% (0.60 1.0 0.02 0.02) = 0.001% HG2 PRO 112 - HD3 PRO 59 12.59 +/- 6.69 1.046% * 0.0159% (0.13 1.0 0.02 0.02) = 0.000% HB VAL 94 - HD3 PRO 59 19.67 +/- 2.04 0.071% * 0.0829% (0.66 1.0 0.02 0.02) = 0.000% HB3 LYS+ 72 - HD3 PRO 59 19.38 +/- 2.28 0.081% * 0.0721% (0.58 1.0 0.02 0.02) = 0.000% HG3 LYS+ 120 - HD3 PRO 59 22.58 +/- 7.03 0.148% * 0.0341% (0.27 1.0 0.02 0.02) = 0.000% HB3 ARG+ 84 - HD3 PRO 59 22.25 +/- 1.84 0.045% * 0.0571% (0.46 1.0 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 4351 (1.76, 1.75, 47.61 ppm): 1 diagonal assignment: * HD3 PRO 59 - HD3 PRO 59 (0.60) kept Peak 4352 (1.51, 1.75, 47.61 ppm): 3 chemical-shift based assignments, quality = 0.542, support = 0.02, residual support = 0.02: HD3 LYS+ 108 - HD3 PRO 59 15.60 +/- 6.05 46.554% * 29.2268% (0.48 0.02 0.02) = 41.928% kept HB2 LYS+ 72 - HD3 PRO 59 19.85 +/- 2.31 28.614% * 33.6188% (0.56 0.02 0.02) = 29.643% kept HG3 LYS+ 72 - HD3 PRO 59 20.56 +/- 2.13 24.832% * 37.1545% (0.61 0.02 0.02) = 28.430% kept Distance limit 3.97 A violated in 19 structures by 9.22 A, eliminated. Peak unassigned. Peak 4353 (1.19, 1.75, 47.61 ppm): 5 chemical-shift based assignments, quality = 0.268, support = 0.02, residual support = 0.02: HB2 LEU 67 - HD3 PRO 59 12.21 +/- 2.22 22.086% * 21.3397% (0.27 0.02 0.02) = 25.046% kept QG2 THR 106 - HD3 PRO 59 13.14 +/- 4.09 24.268% * 17.7060% (0.23 0.02 0.02) = 22.834% kept HB2 LEU 74 - HD3 PRO 59 14.78 +/- 2.31 12.235% * 33.5790% (0.43 0.02 0.02) = 21.832% kept HB3 ARG+ 22 - HD3 PRO 59 12.04 +/- 2.11 22.802% * 14.4321% (0.18 0.02 0.02) = 17.488% kept HB2 LEU 43 - HD3 PRO 59 12.52 +/- 1.58 18.610% * 12.9432% (0.17 0.02 0.02) = 12.800% kept Distance limit 4.05 A violated in 18 structures by 4.74 A, eliminated. Peak unassigned. Peak 4354 (0.73, 1.75, 47.61 ppm): 9 chemical-shift based assignments, quality = 0.54, support = 1.14, residual support = 1.3: QG2 VAL 65 - HD3 PRO 59 4.80 +/- 1.95 36.397% * 28.7664% (0.66 0.97 1.58) = 44.639% kept QG2 ILE 48 - HD3 PRO 59 6.00 +/- 2.09 26.445% * 28.2199% (0.43 1.45 0.89) = 31.817% kept * QG2 ILE 101 - HD3 PRO 59 8.56 +/- 3.08 14.121% * 19.9067% (0.33 1.33 2.33) = 11.985% kept HG3 LYS+ 66 - HD3 PRO 59 10.30 +/- 2.86 12.740% * 20.8587% (0.58 0.81 0.27) = 11.330% kept QD1 ILE 68 - HD3 PRO 59 10.70 +/- 2.00 4.420% * 0.5957% (0.66 0.02 0.02) = 0.112% kept HG3 LYS+ 44 - HD3 PRO 59 12.06 +/- 1.71 2.274% * 0.5179% (0.58 0.02 0.02) = 0.050% QG1 VAL 40 - HD3 PRO 59 13.27 +/- 1.95 1.704% * 0.5917% (0.66 0.02 0.02) = 0.043% HG LEU 74 - HD3 PRO 59 14.74 +/- 2.44 1.102% * 0.4101% (0.46 0.02 0.02) = 0.019% QG2 THR 96 - HD3 PRO 59 15.39 +/- 1.28 0.796% * 0.1329% (0.15 0.02 0.02) = 0.005% Distance limit 4.43 A violated in 0 structures by 0.01 A, kept. Peak 4355 (0.54, 1.75, 47.61 ppm): 1 chemical-shift based assignment, quality = 0.376, support = 0.75, residual support = 2.33: * QD1 ILE 101 - HD3 PRO 59 7.38 +/- 2.36 100.000% *100.0000% (0.38 0.75 2.33) = 100.000% kept Distance limit 4.37 A violated in 13 structures by 3.04 A, kept. Peak 4356 (1.86, 1.86, 47.63 ppm): 1 diagonal assignment: * HD2 PRO 59 - HD2 PRO 59 (0.75) kept Peak 4357 (1.76, 1.86, 47.63 ppm): 11 chemical-shift based assignments, quality = 0.675, support = 3.25, residual support = 12.5: * O T HD3 PRO 59 - HD2 PRO 59 1.75 +/- 0.00 83.093% * 97.6714% (0.68 10.0 10.00 3.25 12.52) = 99.724% kept HB ILE 48 - HD2 PRO 59 7.52 +/- 1.99 12.629% * 1.7586% (0.23 1.0 1.00 1.05 0.89) = 0.273% kept HG3 ARG+ 53 - HD2 PRO 59 9.65 +/- 2.94 1.997% * 0.0573% (0.40 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 23 - HD2 PRO 59 9.88 +/- 1.72 0.644% * 0.0488% (0.34 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 117 - HD2 PRO 59 17.13 +/- 7.39 0.533% * 0.0530% (0.37 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 63 - HD2 PRO 59 9.85 +/- 1.55 0.643% * 0.0409% (0.28 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 17 - HD2 PRO 59 14.08 +/- 1.94 0.185% * 0.0832% (0.58 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 18 - HD2 PRO 59 19.36 +/- 1.11 0.063% * 0.0872% (0.60 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 31 - HD2 PRO 59 18.30 +/- 3.12 0.124% * 0.0371% (0.26 1.0 1.00 0.02 0.02) = 0.000% HB2 ARG+ 84 - HD2 PRO 59 21.97 +/- 2.05 0.046% * 0.0791% (0.55 1.0 1.00 0.02 0.02) = 0.000% HG2 ARG+ 84 - HD2 PRO 59 22.92 +/- 2.08 0.042% * 0.0832% (0.58 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 4358 (1.51, 1.86, 47.63 ppm): 3 chemical-shift based assignments, quality = 0.616, support = 0.02, residual support = 0.02: HD3 LYS+ 108 - HD2 PRO 59 15.89 +/- 6.26 44.707% * 29.2268% (0.55 0.02 0.02) = 40.131% kept HB2 LYS+ 72 - HD2 PRO 59 19.85 +/- 2.80 29.706% * 33.6188% (0.63 0.02 0.02) = 30.672% kept HG3 LYS+ 72 - HD2 PRO 59 20.58 +/- 2.54 25.586% * 37.1545% (0.70 0.02 0.02) = 29.197% kept Distance limit 3.90 A violated in 18 structures by 9.40 A, eliminated. Peak unassigned. Peak 4359 (1.20, 1.86, 47.63 ppm): 5 chemical-shift based assignments, quality = 0.262, support = 0.416, residual support = 0.324: HG12 ILE 100 - HD2 PRO 59 9.54 +/- 3.24 35.178% * 58.6488% (0.19 0.53 0.43) = 74.572% kept HB2 LEU 67 - HD2 PRO 59 12.11 +/- 2.49 17.803% * 31.9519% (0.52 0.10 0.02) = 20.560% kept HB3 ARG+ 22 - HD2 PRO 59 12.51 +/- 1.97 16.011% * 4.6841% (0.40 0.02 0.02) = 2.711% kept QG2 THR 106 - HD2 PRO 59 13.36 +/- 3.95 22.331% * 1.3737% (0.12 0.02 0.02) = 1.109% kept HB2 LEU 74 - HD2 PRO 59 14.60 +/- 2.64 8.677% * 3.3414% (0.28 0.02 0.02) = 1.048% kept Distance limit 3.98 A violated in 14 structures by 3.38 A, kept. Not enough total support, support cutoff is 0.54 Peak unassigned. Peak 4360 (0.74, 1.86, 47.63 ppm): 8 chemical-shift based assignments, quality = 0.582, support = 1.14, residual support = 1.21: QG2 VAL 65 - HD2 PRO 59 4.76 +/- 1.75 33.213% * 27.9945% (0.70 1.01 1.58) = 42.785% kept QG2 ILE 48 - HD2 PRO 59 5.44 +/- 2.06 28.173% * 23.2518% (0.43 1.35 0.89) = 30.144% kept HG3 LYS+ 66 - HD2 PRO 59 10.04 +/- 2.89 13.321% * 26.3632% (0.75 0.88 0.27) = 16.161% kept * QG2 ILE 101 - HD2 PRO 59 9.05 +/- 2.95 11.961% * 17.4415% (0.26 1.66 2.33) = 9.600% kept QD1 ILE 68 - HD2 PRO 59 10.73 +/- 2.22 7.046% * 3.5987% (0.65 0.14 0.02) = 1.167% kept HG3 LYS+ 44 - HD2 PRO 59 11.63 +/- 1.91 2.867% * 0.6004% (0.75 0.02 0.02) = 0.079% QG1 VAL 40 - HD2 PRO 59 12.98 +/- 2.16 2.058% * 0.5026% (0.63 0.02 0.02) = 0.048% HG LEU 74 - HD2 PRO 59 14.58 +/- 2.61 1.361% * 0.2474% (0.31 0.02 0.02) = 0.015% Distance limit 4.38 A violated in 0 structures by 0.02 A, kept. Peak 4361 (0.54, 1.86, 47.63 ppm): 1 chemical-shift based assignment, quality = 0.427, support = 1.32, residual support = 2.33: * QD1 ILE 101 - HD2 PRO 59 7.79 +/- 2.17 100.000% *100.0000% (0.43 1.32 2.33) = 100.000% kept Distance limit 4.53 A violated in 14 structures by 3.25 A, kept. Peak 4362 (4.25, 1.78, 32.81 ppm): 42 chemical-shift based assignments, quality = 0.277, support = 2.93, residual support = 26.9: HA GLU- 64 - HB3 LYS+ 63 4.62 +/- 0.57 22.698% * 64.4214% (0.29 3.19 29.81) = 90.383% kept HA PRO 59 - HB3 LYS+ 63 8.83 +/- 1.18 3.645% * 16.0106% (0.31 0.73 0.02) = 3.607% kept HA GLU- 56 - HB3 LYS+ 63 13.02 +/- 4.32 6.437% * 5.2038% (0.23 0.32 0.02) = 2.071% kept HA GLU- 56 - HB2 LYS+ 117 17.76 +/- 9.79 8.823% * 3.0682% (0.13 0.35 0.02) = 1.673% kept HB3 SER 49 - HB2 LYS+ 117 19.00 +/- 9.13 9.276% * 2.8527% (0.06 0.70 0.02) = 1.636% kept HA ASN 119 - HB2 LYS+ 117 7.13 +/- 0.98 7.291% * 0.2737% (0.19 0.02 0.02) = 0.123% kept HA LYS+ 108 - HB2 LYS+ 117 16.69 +/- 5.89 6.985% * 0.1664% (0.12 0.02 0.02) = 0.072% HA SER 49 - HB2 LYS+ 117 18.41 +/- 8.90 2.306% * 0.4502% (0.07 0.10 0.02) = 0.064% HA PRO 59 - HB2 LYS+ 117 17.29 +/- 8.41 3.539% * 0.2379% (0.17 0.02 0.02) = 0.052% HA PRO 52 - HB2 LYS+ 117 17.58 +/- 8.56 5.934% * 0.1128% (0.08 0.02 0.02) = 0.041% HA GLU- 107 - HB2 LYS+ 117 17.53 +/- 6.13 2.116% * 0.2737% (0.19 0.02 0.02) = 0.036% HA GLU- 54 - HB2 LYS+ 117 18.57 +/- 9.10 2.451% * 0.1664% (0.12 0.02 0.02) = 0.025% HA SER 49 - HB3 LYS+ 63 12.56 +/- 1.89 2.319% * 0.1722% (0.12 0.02 0.02) = 0.025% HA ASN 76 - HB3 LYS+ 63 15.55 +/- 1.85 0.580% * 0.5049% (0.36 0.02 0.02) = 0.018% HA ASN 119 - HB3 LYS+ 63 23.87 +/- 6.69 0.571% * 0.5038% (0.36 0.02 0.02) = 0.018% HA GLU- 54 - HB3 LYS+ 63 16.43 +/- 3.73 0.821% * 0.3062% (0.22 0.02 0.02) = 0.016% HA ALA 42 - HB3 LYS+ 63 12.87 +/- 1.95 1.188% * 0.2076% (0.15 0.02 0.02) = 0.015% HA GLU- 75 - HB3 LYS+ 63 16.34 +/- 1.75 0.490% * 0.4217% (0.30 0.02 0.02) = 0.013% HA GLU- 107 - HB3 LYS+ 63 20.20 +/- 4.40 0.407% * 0.5038% (0.36 0.02 0.02) = 0.013% HA PRO 52 - HB3 LYS+ 63 15.45 +/- 2.75 0.917% * 0.2076% (0.15 0.02 0.02) = 0.012% HB3 SER 49 - HB3 LYS+ 63 13.65 +/- 1.69 1.109% * 0.1506% (0.11 0.02 0.02) = 0.010% HA VAL 122 - HB2 LYS+ 117 11.36 +/- 2.35 2.000% * 0.0611% (0.04 0.02 0.02) = 0.008% HA LYS+ 108 - HB3 LYS+ 63 20.63 +/- 4.41 0.354% * 0.3062% (0.22 0.02 0.02) = 0.007% HA ALA 11 - HB2 LYS+ 117 23.99 +/- 8.81 0.386% * 0.2719% (0.19 0.02 0.02) = 0.006% HA GLU- 64 - HB2 LYS+ 117 20.58 +/- 6.55 0.439% * 0.2196% (0.16 0.02 0.02) = 0.006% HA SER 85 - HB2 LYS+ 117 24.00 +/-11.00 0.791% * 0.1128% (0.08 0.02 0.02) = 0.006% HA GLU- 109 - HB2 LYS+ 117 15.87 +/- 4.14 1.615% * 0.0543% (0.04 0.02 0.02) = 0.005% HA GLU- 10 - HB2 LYS+ 117 24.70 +/- 9.55 0.433% * 0.1664% (0.12 0.02 0.02) = 0.004% HA ALA 11 - HB3 LYS+ 63 26.46 +/- 3.98 0.135% * 0.5004% (0.35 0.02 0.02) = 0.004% HA ARG+ 84 - HB2 LYS+ 117 23.68 +/- 9.67 0.544% * 0.1128% (0.08 0.02 0.02) = 0.004% HA VAL 122 - HB3 LYS+ 63 24.31 +/- 7.61 0.539% * 0.1124% (0.08 0.02 0.02) = 0.004% HA ALA 42 - HB2 LYS+ 117 22.30 +/- 7.27 0.423% * 0.1128% (0.08 0.02 0.02) = 0.003% HA VAL 94 - HB2 LYS+ 117 23.17 +/- 8.97 0.437% * 0.1029% (0.07 0.02 0.02) = 0.003% HA GLU- 109 - HB3 LYS+ 63 20.61 +/- 4.53 0.429% * 0.0999% (0.07 0.02 0.02) = 0.003% HA GLU- 75 - HB2 LYS+ 117 26.97 +/- 5.90 0.178% * 0.2291% (0.16 0.02 0.02) = 0.003% HA ASN 76 - HB2 LYS+ 117 26.65 +/- 6.25 0.148% * 0.2743% (0.19 0.02 0.02) = 0.003% HA GLU- 10 - HB3 LYS+ 63 27.07 +/- 3.89 0.128% * 0.3062% (0.22 0.02 0.02) = 0.002% HA ARG+ 84 - HB3 LYS+ 63 22.50 +/- 1.50 0.180% * 0.2076% (0.15 0.02 0.02) = 0.002% HA VAL 94 - HB3 LYS+ 63 23.40 +/- 2.24 0.174% * 0.1895% (0.13 0.02 0.02) = 0.002% HA SER 85 - HB3 LYS+ 63 25.06 +/- 1.81 0.132% * 0.2076% (0.15 0.02 0.02) = 0.002% HA LEU 90 - HB2 LYS+ 117 25.71 +/- 9.99 0.537% * 0.0480% (0.03 0.02 0.02) = 0.002% HA LEU 90 - HB3 LYS+ 63 28.63 +/- 2.49 0.094% * 0.0884% (0.06 0.02 0.02) = 0.001% Reference assignment not found: HA PRO 59 - HB2 PRO 59 Distance limit 3.59 A violated in 0 structures by 0.54 A, kept. Peaks: selected : 2189 with diagonal assignment : 298 without assignment possibility : 282 with one assignment possibility : 79 with multiple assignment possibilities : 1530 with given assignment possibilities : 0 with unique volume contribution : 592 with multiple volume contributions : 1017 eliminated by violation filter : 155 Peaks: selected : 2189 without assignment : 487 with assignment : 1702 with unique assignment : 752 with multiple assignment : 950 with reference assignment : 1579 with identical reference assignment : 688 with compatible reference assignment : 767 with incompatible reference assignment : 68 with additional reference assignment : 56 with additional assignment : 179 Atoms with eliminated volume contribution > 2.5: HN GLU- 10 2.6 HB3 HIS+ 14 3.0 HA ASN 15 4.9 HG2 GLN 16 3.0 HG3 GLN 16 4.1 QD1 LEU 17 3.2 HB3 GLU- 18 3.5 HB3 LYS+ 20 2.8 HA LEU 23 3.7 QD1 LEU 23 3.1 HA ILE 29 3.2 HB3 PRO 31 3.0 HA LYS+ 32 2.6 QB ALA 33 6.0 HB3 SER 49 3.9 HB3 PRO 52 2.7 HD22 ASN 57 3.0 HB3 LYS+ 63 3.5 HB3 ASN 76 2.9 QG2 VAL 87 2.6 QD2 LEU 90 3.0 QG1 VAL 99 3.9 QD1 ILE 100 5.0 HG12 ILE 101 3.0 HB3 LYS+ 110 4.4 HG2 PRO 112 4.4 HD2 PRO 112 3.6 HG3 LYS+ 113 8.8 HB3 ASP- 115 4.0 HB2 ASN 119 3.8 QG2 VAL 125 7.2 HB3 MET 126 3.8 Peak 2 (7.92, 7.88, 143.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 24 (4.80, 6.01, 143.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 25 (4.80, 5.96, 143.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 26 (4.81, 5.83, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 27 (4.81, 5.79, 143.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 28 (4.81, 5.73, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 29 (4.81, 5.65, 143.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 30 (4.81, 5.52, 143.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 31 (4.81, 5.47, 143.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 32 (4.81, 5.39, 143.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 33 (4.81, 5.32, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 34 (4.81, 5.12, 143.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 35 (4.74, 13.02, 143.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 36 (4.75, 12.95, 143.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 37 (4.75, 12.89, 143.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 38 (4.76, 12.72, 143.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 39 (4.68, 5.69, 143.38 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 40 (4.62, 5.13, 143.50 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 41 (-0.72, 5.12, 143.35 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 42 (-0.77, 5.16, 143.35 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 43 (2.98, 13.02, 141.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 44 (2.98, 12.94, 141.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 45 (2.97, 12.84, 141.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 46 (2.98, 12.76, 141.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 47 (2.98, 12.58, 141.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 48 (2.98, 12.49, 141.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 49 (2.98, 12.37, 141.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 50 (2.98, 12.26, 141.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 51 (2.97, 12.11, 141.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 52 (2.98, 12.06, 141.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 53 (2.98, 12.00, 141.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 54 (2.99, 11.73, 141.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 55 (2.98, 11.67, 141.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 56 (2.98, 11.56, 141.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 57 (2.99, 10.76, 141.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 58 (2.99, 10.04, 141.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 59 (2.99, 9.53, 141.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 72 (2.98, 6.01, 141.71 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 73 (2.98, 5.93, 141.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 74 (2.98, 5.87, 141.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 75 (2.98, 5.81, 141.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 76 (2.98, 5.70, 141.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 77 (2.98, 5.63, 141.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 78 (2.98, 5.53, 141.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 79 (2.98, 5.50, 141.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 80 (2.98, 5.42, 141.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 81 (2.98, 5.36, 141.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 82 (2.98, 5.29, 141.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 83 (2.98, 5.24, 141.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 84 (2.98, 5.21, 141.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 85 (2.98, 5.12, 141.71 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 86 (2.97, 12.33, 141.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 87 (7.92, 7.88, 140.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 116 (0.71, 7.67, 138.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 256 (3.44, 7.05, 133.69 ppm): 6 chemical-shift based assignments, quality = 0.546, support = 2.32, residual support = 6.81: * T HA VAL 80 - QD TYR 83 2.14 +/- 0.50 90.771% * 95.7546% (0.55 10.00 2.32 6.82) = 99.740% kept HA VAL 40 - QD TYR 83 5.91 +/- 0.75 5.831% * 3.8469% (0.58 1.00 0.75 2.66) = 0.257% kept HA VAL 62 - QD TYR 83 14.52 +/- 2.06 0.426% * 0.1658% (0.95 1.00 0.02 0.02) = 0.001% HA1 GLY 71 - QD TYR 83 9.46 +/- 1.45 2.219% * 0.0296% (0.17 1.00 0.02 0.02) = 0.001% HA ILE 48 - QD TYR 83 14.64 +/- 1.07 0.383% * 0.1561% (0.89 1.00 0.02 0.02) = 0.001% HD3 PRO 31 - QD TYR 83 15.72 +/- 1.81 0.370% * 0.0470% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 259 (7.68, 7.05, 133.65 ppm): 1 chemical-shift based assignment, quality = 0.717, support = 5.72, residual support = 76.7: * HN TYR 83 - QD TYR 83 2.46 +/- 0.56 100.000% *100.0000% (0.72 5.72 76.70) = 100.000% kept Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 272 (4.67, 7.06, 133.71 ppm): 5 chemical-shift based assignments, quality = 0.926, support = 4.6, residual support = 76.7: * HA TYR 83 - QD TYR 83 3.43 +/- 0.36 92.808% * 98.8526% (0.93 4.60 76.70) = 99.975% kept HA PRO 35 - QD TYR 83 11.72 +/- 1.28 2.973% * 0.3969% (0.86 0.02 0.02) = 0.013% HA ASN 89 - QD TYR 83 13.87 +/- 2.53 2.148% * 0.3969% (0.86 0.02 0.02) = 0.009% HA LYS+ 120 - QD TYR 83 24.73 +/- 8.67 0.528% * 0.2782% (0.60 0.02 0.02) = 0.002% HA GLN 16 - QD TYR 83 14.52 +/- 1.48 1.542% * 0.0753% (0.16 0.02 0.02) = 0.001% Distance limit 3.42 A violated in 0 structures by 0.12 A, kept. Peak 273 (3.35, 7.06, 133.69 ppm): 1 chemical-shift based assignment, quality = 0.945, support = 3.71, residual support = 76.7: * O T HB3 TYR 83 - QD TYR 83 2.48 +/- 0.18 100.000% *100.0000% (0.95 10.0 10.00 3.71 76.70) = 100.000% kept Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 274 (7.33, 7.32, 133.43 ppm): 1 diagonal assignment: * QD PHE 34 - QD PHE 34 (0.75) kept Peak 280 (7.05, 7.05, 133.60 ppm): 1 diagonal assignment: * QD TYR 83 - QD TYR 83 (0.94) kept Peak 286 (3.16, 7.32, 133.39 ppm): 3 chemical-shift based assignments, quality = 0.862, support = 3.62, residual support = 49.5: * O T HB3 PHE 34 - QD PHE 34 2.56 +/- 0.13 95.143% * 99.2826% (0.86 10.0 10.00 3.62 49.49) = 99.971% kept T HD3 ARG+ 84 - QD PHE 34 8.66 +/- 1.67 4.088% * 0.6480% (0.56 1.0 10.00 0.02 0.02) = 0.028% HB3 HIS+ 98 - QD PHE 34 13.03 +/- 0.84 0.769% * 0.0694% (0.60 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 288 (2.61, 7.32, 133.37 ppm): 6 chemical-shift based assignments, quality = 0.968, support = 3.58, residual support = 49.3: * O T HB2 PHE 34 - QD PHE 34 2.61 +/- 0.14 89.691% * 90.4957% (0.97 10.0 10.00 3.58 49.49) = 99.611% kept HB3 PRO 35 - QD PHE 34 6.63 +/- 0.33 5.849% * 3.6887% (0.27 1.0 1.00 2.93 2.29) = 0.265% kept HE3 LYS+ 20 - QD PHE 34 10.19 +/- 1.24 1.767% * 5.6557% (0.74 1.0 1.00 1.63 0.42) = 0.123% kept HG2 MET 118 - QD PHE 34 22.10 +/- 7.45 0.680% * 0.0875% (0.94 1.0 1.00 0.02 0.02) = 0.001% HB2 ASP- 25 - QD PHE 34 15.60 +/- 1.70 0.481% * 0.0587% (0.63 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - QD PHE 34 17.08 +/- 6.11 1.531% * 0.0137% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 289 (1.57, 7.32, 133.45 ppm): 11 chemical-shift based assignments, quality = 0.741, support = 4.87, residual support = 58.5: * T HB ILE 19 - QD PHE 34 4.11 +/- 0.69 21.960% * 55.5655% (0.96 10.00 5.32 77.72) = 58.037% kept T HB3 LYS+ 32 - QD PHE 34 4.44 +/- 0.50 18.691% * 31.7395% (0.55 10.00 4.55 33.33) = 28.216% kept T HD3 LYS+ 32 - QD PHE 34 3.87 +/- 1.25 29.118% * 8.6500% (0.15 10.00 4.05 33.33) = 11.980% kept QB ALA 42 - QD PHE 34 4.85 +/- 0.52 14.514% * 1.8118% (0.63 1.00 1.00 0.02) = 1.251% kept HG LEU 17 - QD PHE 34 5.75 +/- 0.65 7.807% * 1.2546% (0.95 1.00 0.46 0.58) = 0.466% kept T HB3 LEU 90 - QD PHE 34 11.11 +/- 3.69 2.164% * 0.3174% (0.55 10.00 0.02 0.02) = 0.033% T HD3 LYS+ 60 - QD PHE 34 16.11 +/- 1.53 0.352% * 0.5303% (0.92 10.00 0.02 0.02) = 0.009% HG12 ILE 29 - QD PHE 34 9.14 +/- 0.85 1.778% * 0.0363% (0.63 1.00 0.02 0.02) = 0.003% HG13 ILE 29 - QD PHE 34 8.60 +/- 1.20 2.283% * 0.0251% (0.43 1.00 0.02 0.02) = 0.003% HD3 LYS+ 81 - QD PHE 34 11.71 +/- 1.23 0.842% * 0.0503% (0.87 1.00 0.02 0.02) = 0.002% QG2 THR 24 - QD PHE 34 14.31 +/- 0.99 0.489% * 0.0191% (0.33 1.00 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.05 A, kept. Peak 290 (1.41, 7.32, 133.40 ppm): 13 chemical-shift based assignments, quality = 0.721, support = 2.11, residual support = 11.9: * QG2 THR 38 - QD PHE 34 2.19 +/- 0.32 81.574% * 47.0641% (0.72 2.13 12.10) = 98.225% kept QB ALA 37 - QD PHE 34 7.12 +/- 0.49 3.110% * 8.7968% (0.96 0.30 0.02) = 0.700% kept HD3 LYS+ 20 - QD PHE 34 10.36 +/- 0.59 0.931% * 26.4150% (0.45 1.94 0.42) = 0.629% kept HD3 LYS+ 44 - QD PHE 34 10.82 +/- 0.63 0.811% * 14.2354% (0.89 0.52 0.23) = 0.295% kept QB ALA 93 - QD PHE 34 8.72 +/- 2.36 5.339% * 0.4866% (0.80 0.02 0.02) = 0.066% HG LEU 67 - QD PHE 34 8.60 +/- 1.00 2.172% * 0.5076% (0.83 0.02 0.02) = 0.028% QB ALA 91 - QD PHE 34 9.74 +/- 2.59 2.160% * 0.4866% (0.80 0.02 0.02) = 0.027% HG3 LYS+ 55 - QD PHE 34 14.16 +/- 2.51 1.165% * 0.3440% (0.56 0.02 0.02) = 0.010% HG LEU 90 - QD PHE 34 11.46 +/- 3.41 1.395% * 0.1690% (0.28 0.02 0.02) = 0.006% HG13 ILE 100 - QD PHE 34 14.58 +/- 2.03 0.388% * 0.4866% (0.80 0.02 0.02) = 0.005% HG3 ARG+ 22 - QD PHE 34 13.69 +/- 1.25 0.405% * 0.3440% (0.56 0.02 0.02) = 0.004% HG3 LYS+ 113 - QD PHE 34 19.16 +/- 6.65 0.315% * 0.2958% (0.48 0.02 0.02) = 0.002% HD3 LYS+ 113 - QD PHE 34 19.60 +/- 6.43 0.235% * 0.3686% (0.60 0.02 0.02) = 0.002% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 291 (0.69, 7.32, 133.42 ppm): 9 chemical-shift based assignments, quality = 0.997, support = 7.13, residual support = 77.7: * T QD1 ILE 19 - QD PHE 34 2.21 +/- 0.51 63.012% * 79.8785% (1.00 10.00 7.40 77.72) = 89.752% kept HG12 ILE 19 - QD PHE 34 3.16 +/- 0.74 30.264% * 18.9527% (0.98 1.00 4.84 77.72) = 10.228% kept T QG2 ILE 48 - QD PHE 34 9.55 +/- 0.95 0.982% * 0.7951% (1.00 10.00 0.02 0.02) = 0.014% QG2 VAL 94 - QD PHE 34 7.41 +/- 0.81 2.182% * 0.0792% (0.99 1.00 0.02 0.02) = 0.003% QG2 ILE 101 - QD PHE 34 13.04 +/- 1.68 0.674% * 0.0701% (0.88 1.00 0.02 0.02) = 0.001% QG1 VAL 65 - QD PHE 34 10.46 +/- 1.16 0.747% * 0.0580% (0.73 1.00 0.02 0.02) = 0.001% QG1 VAL 62 - QD PHE 34 11.13 +/- 1.71 0.846% * 0.0452% (0.57 1.00 0.02 0.02) = 0.001% QG2 THR 96 - QD PHE 34 9.90 +/- 0.50 0.852% * 0.0420% (0.53 1.00 0.02 0.02) = 0.001% QG2 ILE 68 - QD PHE 34 12.46 +/- 0.67 0.440% * 0.0792% (0.99 1.00 0.02 0.02) = 0.001% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 295 (8.92, 6.88, 131.84 ppm): 4 chemical-shift based assignments, quality = 0.259, support = 5.01, residual support = 41.5: * HN PHE 21 - QD PHE 21 3.39 +/- 0.35 53.590% * 57.2870% (0.31 4.58 53.42) = 65.272% kept HN ARG+ 22 - QD PHE 21 3.89 +/- 0.44 39.422% * 41.3051% (0.17 5.82 19.07) = 34.621% kept HN THR 96 - QD PHE 21 7.95 +/- 0.58 4.355% * 0.7591% (0.22 0.08 0.02) = 0.070% HN GLN 102 - QD PHE 21 9.57 +/- 1.04 2.633% * 0.6488% (0.79 0.02 0.02) = 0.036% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 297 (7.02, 6.88, 131.81 ppm): 1 chemical-shift based assignment, quality = 0.441, support = 2.91, residual support = 53.4: * O T QE PHE 21 - QD PHE 21 2.23 +/- 0.00 100.000% *100.0000% (0.44 10.0 10.00 2.91 53.42) = 100.000% kept Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 298 (6.89, 6.88, 131.83 ppm): 1 diagonal assignment: * QD PHE 21 - QD PHE 21 (0.98) kept Peak 299 (2.96, 6.88, 131.80 ppm): 4 chemical-shift based assignments, quality = 0.646, support = 3.74, residual support = 53.4: * O T HB2 PHE 21 - QD PHE 21 2.45 +/- 0.14 93.825% * 99.8734% (0.65 10.0 10.00 3.74 53.42) = 99.998% kept HE3 LYS+ 55 - QD PHE 21 9.80 +/- 2.90 5.023% * 0.0224% (0.15 1.0 1.00 0.02 0.02) = 0.001% HE2 LYS+ 117 - QD PHE 21 17.64 +/- 5.62 0.623% * 0.0496% (0.32 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 113 - QD PHE 21 17.11 +/- 5.33 0.529% * 0.0546% (0.35 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 300 (2.76, 6.88, 131.84 ppm): 2 chemical-shift based assignments, quality = 0.21, support = 0.02, residual support = 0.02: T HB2 ASN 119 - QD PHE 21 19.70 +/- 6.02 45.209% * 87.6812% (0.20 10.00 0.02 0.02) = 85.450% kept HB3 ASP- 115 - QD PHE 21 18.07 +/- 4.89 54.791% * 12.3188% (0.28 1.00 0.02 0.02) = 14.550% kept Reference assignment not found: HB3 PHE 21 - QD PHE 21 Distance limit 3.57 A violated in 20 structures by 12.85 A, eliminated. Peak unassigned. Peak 301 (1.94, 6.89, 131.81 ppm): 15 chemical-shift based assignments, quality = 0.704, support = 5.12, residual support = 50.2: * T HB ILE 29 - QD PHE 21 3.46 +/- 0.37 61.093% * 71.1684% (0.72 10.00 5.41 53.48) = 93.456% kept T HB2 LEU 23 - QD PHE 21 6.76 +/- 0.78 11.035% * 27.2837% (0.52 10.00 1.06 3.52) = 6.472% kept HB2 PRO 116 - QD PHE 21 16.86 +/- 5.89 2.081% * 0.9360% (0.97 1.00 0.19 0.02) = 0.042% HB3 LYS+ 55 - QD PHE 21 9.27 +/- 2.30 5.910% * 0.0785% (0.79 1.00 0.02 0.02) = 0.010% HG3 PRO 31 - QD PHE 21 10.63 +/- 1.02 2.669% * 0.0749% (0.75 1.00 0.02 0.02) = 0.004% HB2 GLU- 10 - QD PHE 21 13.23 +/- 2.65 1.835% * 0.0961% (0.97 1.00 0.02 0.02) = 0.004% HB2 GLU- 75 - QD PHE 21 12.99 +/- 1.15 1.378% * 0.0927% (0.93 1.00 0.02 0.02) = 0.003% HG3 PRO 116 - QD PHE 21 15.91 +/- 5.44 2.015% * 0.0439% (0.44 1.00 0.02 0.02) = 0.002% HG2 PRO 112 - QD PHE 21 12.71 +/- 4.32 2.483% * 0.0354% (0.36 1.00 0.02 0.02) = 0.002% HB2 PRO 35 - QD PHE 21 13.37 +/- 0.74 1.167% * 0.0516% (0.52 1.00 0.02 0.02) = 0.001% HB VAL 13 - QD PHE 21 14.47 +/- 2.50 1.286% * 0.0403% (0.41 1.00 0.02 0.02) = 0.001% HB2 PRO 112 - QD PHE 21 13.26 +/- 4.66 1.965% * 0.0259% (0.26 1.00 0.02 0.02) = 0.001% HD3 LYS+ 63 - QD PHE 21 13.82 +/- 2.32 1.485% * 0.0272% (0.27 1.00 0.02 0.02) = 0.001% HB3 GLU- 109 - QD PHE 21 15.32 +/- 3.44 1.312% * 0.0302% (0.30 1.00 0.02 0.02) = 0.001% HB3 GLN 102 - QD PHE 21 11.45 +/- 1.28 2.286% * 0.0151% (0.15 1.00 0.02 0.02) = 0.001% Distance limit 3.68 A violated in 0 structures by 0.05 A, kept. Peak 302 (1.66, 6.88, 131.76 ppm): 10 chemical-shift based assignments, quality = 0.537, support = 2.48, residual support = 11.7: HG2 ARG+ 22 - QD PHE 21 6.53 +/- 0.87 11.439% * 48.8448% (0.45 4.00 19.07) = 46.420% kept HG13 ILE 19 - QD PHE 21 4.66 +/- 0.63 28.542% * 10.4745% (0.26 1.50 11.18) = 24.839% kept HB3 LYS+ 66 - QD PHE 21 8.69 +/- 1.77 9.836% * 26.0669% (0.93 1.04 0.17) = 21.303% kept HB ILE 100 - QD PHE 21 8.14 +/- 0.90 5.726% * 12.5430% (0.92 0.50 0.02) = 5.967% kept HB3 MET 97 - QD PHE 21 4.51 +/- 1.12 30.743% * 0.4752% (0.88 0.02 2.64) = 1.214% kept HG3 ARG+ 84 - QD PHE 21 10.81 +/- 0.67 2.188% * 0.4848% (0.90 0.02 0.02) = 0.088% HD3 LYS+ 55 - QD PHE 21 9.23 +/- 2.33 5.576% * 0.1885% (0.35 0.02 0.02) = 0.087% HB3 LYS+ 81 - QD PHE 21 13.62 +/- 0.55 1.062% * 0.3839% (0.71 0.02 0.02) = 0.034% HG2 PRO 52 - QD PHE 21 8.72 +/- 0.79 4.431% * 0.0880% (0.16 0.02 0.02) = 0.032% HB3 MET 126 - QD PHE 21 25.29 +/- 8.30 0.456% * 0.4505% (0.83 0.02 0.02) = 0.017% Reference assignment not found: HB3 ARG+ 22 - QD PHE 21 Distance limit 3.73 A violated in 0 structures by 0.20 A, kept. Peak 303 (0.94, 6.88, 131.84 ppm): 10 chemical-shift based assignments, quality = 0.704, support = 3.49, residual support = 24.1: QG2 VAL 99 - QD PHE 21 1.99 +/- 0.39 54.344% * 20.8741% (0.45 3.76 23.14) = 43.309% kept QD1 LEU 17 - QD PHE 21 3.67 +/- 2.12 26.284% * 33.0226% (0.95 2.82 4.79) = 33.138% kept * QG2 ILE 29 - QD PHE 21 3.65 +/- 0.60 15.081% * 40.6145% (0.84 3.93 53.48) = 23.385% kept HG12 ILE 68 - QD PHE 21 8.04 +/- 1.07 0.864% * 4.3026% (0.69 0.51 0.02) = 0.142% kept QG2 VAL 62 - QD PHE 21 8.49 +/- 1.73 1.314% * 0.2340% (0.95 0.02 0.02) = 0.012% QG2 VAL 73 - QD PHE 21 10.27 +/- 0.96 0.432% * 0.2146% (0.87 0.02 0.02) = 0.004% QG2 VAL 80 - QD PHE 21 8.81 +/- 0.63 0.736% * 0.1204% (0.49 0.02 0.02) = 0.003% QG1 VAL 105 - QD PHE 21 12.15 +/- 1.71 0.269% * 0.2387% (0.97 0.02 0.02) = 0.002% HG3 LYS+ 110 - QD PHE 21 15.31 +/- 4.44 0.409% * 0.1500% (0.61 0.02 0.02) = 0.002% QG2 VAL 105 - QD PHE 21 12.39 +/- 1.87 0.267% * 0.2284% (0.92 0.02 0.02) = 0.002% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 306 (7.34, 7.34, 131.44 ppm): 1 diagonal assignment: * QE PHE 34 - QE PHE 34 (0.87) kept Peak 313 (1.58, 7.34, 131.42 ppm): 11 chemical-shift based assignments, quality = 0.696, support = 4.85, residual support = 44.9: * T HB3 LYS+ 32 - QE PHE 34 4.05 +/- 1.01 21.240% * 43.8581% (0.92 10.00 5.34 33.33) = 37.893% kept T HD3 LYS+ 32 - QE PHE 34 2.93 +/- 1.27 38.365% * 22.5676% (0.47 10.00 4.22 33.33) = 35.218% kept T HB ILE 19 - QE PHE 34 3.33 +/- 0.31 20.425% * 31.8475% (0.67 10.00 5.04 77.72) = 26.460% kept HG LEU 17 - QE PHE 34 4.52 +/- 1.02 10.118% * 0.6813% (0.63 1.00 0.45 0.58) = 0.280% kept QB ALA 42 - QE PHE 34 5.52 +/- 0.51 5.463% * 0.6310% (0.24 1.00 1.09 0.02) = 0.140% kept T HB3 LEU 90 - QE PHE 34 11.97 +/- 3.51 0.993% * 0.0918% (0.19 10.00 0.02 0.02) = 0.004% T HD3 LYS+ 60 - QE PHE 34 14.52 +/- 1.41 0.249% * 0.2625% (0.55 10.00 0.02 0.02) = 0.003% HG12 ILE 29 - QE PHE 34 7.23 +/- 0.95 2.129% * 0.0116% (0.24 1.00 0.02 0.02) = 0.001% HB3 PRO 52 - QE PHE 34 11.64 +/- 1.02 0.553% * 0.0158% (0.33 1.00 0.02 0.02) = 0.000% HD3 LYS+ 81 - QE PHE 34 13.38 +/- 0.96 0.294% * 0.0226% (0.47 1.00 0.02 0.02) = 0.000% HG2 LYS+ 110 - QE PHE 34 18.35 +/- 5.17 0.170% * 0.0103% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 314 (1.40, 7.34, 131.45 ppm): 11 chemical-shift based assignments, quality = 0.33, support = 1.94, residual support = 9.46: * QG2 THR 38 - QE PHE 34 3.59 +/- 0.29 57.462% * 17.9468% (0.19 2.21 12.10) = 77.579% kept HD3 LYS+ 20 - QE PHE 34 9.39 +/- 0.81 3.538% * 53.7407% (0.94 1.36 0.42) = 14.302% kept HD3 LYS+ 44 - QE PHE 34 10.08 +/- 0.64 2.773% * 13.8064% (0.33 0.98 0.23) = 2.880% kept QB ALA 37 - QE PHE 34 8.55 +/- 0.65 4.479% * 7.3371% (0.75 0.23 0.02) = 2.472% kept QG2 THR 39 - QE PHE 34 8.18 +/- 0.46 4.901% * 3.9469% (0.40 0.23 0.02) = 1.455% kept HG LEU 67 - QE PHE 34 7.49 +/- 1.16 12.791% * 0.7587% (0.90 0.02 0.02) = 0.730% kept QB ALA 93 - QE PHE 34 9.50 +/- 1.84 5.861% * 0.7775% (0.93 0.02 0.02) = 0.343% kept HG13 ILE 100 - QE PHE 34 12.92 +/- 2.16 1.843% * 0.7775% (0.93 0.02 0.02) = 0.108% kept QB ALA 91 - QE PHE 34 10.63 +/- 2.27 3.912% * 0.2049% (0.24 0.02 0.02) = 0.060% HG13 ILE 68 - QE PHE 34 12.58 +/- 1.44 1.508% * 0.4985% (0.59 0.02 0.02) = 0.057% HG2 LYS+ 78 - QE PHE 34 14.57 +/- 1.25 0.933% * 0.2049% (0.24 0.02 0.02) = 0.014% Distance limit 3.72 A violated in 0 structures by 0.03 A, kept. Peak 318 (0.69, 7.34, 131.43 ppm): 10 chemical-shift based assignments, quality = 0.933, support = 6.58, residual support = 77.1: * T QD1 ILE 19 - QE PHE 34 3.35 +/- 0.54 36.700% * 76.1186% (0.95 10.00 7.20 77.72) = 81.331% kept HG12 ILE 19 - QE PHE 34 3.34 +/- 1.05 42.670% * 14.3601% (0.88 1.00 4.06 77.72) = 17.839% kept T QG2 ILE 48 - QE PHE 34 8.25 +/- 0.80 3.018% * 9.1289% (0.96 10.00 0.23 0.02) = 0.802% kept QG2 VAL 94 - QE PHE 34 7.58 +/- 0.62 3.666% * 0.0728% (0.90 1.00 0.02 0.02) = 0.008% QG2 ILE 101 - QE PHE 34 11.56 +/- 1.75 2.717% * 0.0741% (0.92 1.00 0.02 0.02) = 0.006% QG1 VAL 65 - QE PHE 34 9.04 +/- 1.18 2.283% * 0.0684% (0.85 1.00 0.02 0.02) = 0.005% QG2 THR 96 - QE PHE 34 9.57 +/- 0.75 2.150% * 0.0542% (0.67 1.00 0.02 0.02) = 0.003% QG2 ILE 68 - QE PHE 34 11.69 +/- 0.84 1.119% * 0.0728% (0.90 1.00 0.02 0.02) = 0.002% HG LEU 74 - QE PHE 34 8.90 +/- 1.65 3.727% * 0.0176% (0.22 1.00 0.02 0.02) = 0.002% QG1 VAL 62 - QE PHE 34 10.13 +/- 1.80 1.949% * 0.0324% (0.40 1.00 0.02 0.02) = 0.002% Distance limit 3.69 A violated in 0 structures by 0.04 A, kept. Peak 320 (7.34, 7.04, 130.49 ppm): 7 chemical-shift based assignments, quality = 0.7, support = 1.24, residual support = 8.42: * QE PHE 34 - QE PHE 21 2.68 +/- 0.88 43.963% * 26.1203% (0.82 0.98 1.58) = 46.633% kept HN VAL 47 - QE PHE 21 4.03 +/- 0.55 20.900% * 27.1587% (0.41 2.01 31.25) = 23.050% kept HZ PHE 34 - QE PHE 21 3.78 +/- 1.29 20.414% * 27.4068% (0.82 1.03 1.58) = 22.720% kept QD PHE 34 - QE PHE 21 4.47 +/- 0.57 10.057% * 18.4340% (0.48 1.18 1.58) = 7.529% kept HZ2 TRP 51 - QE PHE 21 8.39 +/- 1.13 2.271% * 0.5347% (0.82 0.02 0.02) = 0.049% HN ARG+ 84 - QE PHE 21 9.88 +/- 0.99 1.454% * 0.2484% (0.38 0.02 0.02) = 0.015% HE22 GLN 102 - QE PHE 21 11.91 +/- 2.30 0.940% * 0.0970% (0.15 0.02 0.02) = 0.004% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 321 (7.05, 7.04, 130.39 ppm): 1 diagonal assignment: * QE PHE 21 - QE PHE 21 (0.94) kept Peak 322 (0.92, 7.04, 130.39 ppm): 14 chemical-shift based assignments, quality = 0.524, support = 2.42, residual support = 16.0: QD1 LEU 17 - QE PHE 21 4.15 +/- 2.07 23.151% * 38.8180% (0.78 2.15 4.79) = 41.904% kept QG1 VAL 47 - QE PHE 21 2.70 +/- 0.66 32.587% * 22.0105% (0.30 3.16 31.25) = 33.445% kept * QD1 LEU 67 - QE PHE 21 3.31 +/- 1.14 27.351% * 16.9560% (0.37 2.00 11.60) = 21.624% kept QG2 ILE 29 - QE PHE 21 4.89 +/- 0.53 5.744% * 7.5477% (0.27 1.20 53.48) = 2.022% kept HG12 ILE 68 - QE PHE 21 7.86 +/- 1.11 1.576% * 12.2975% (0.97 0.55 0.02) = 0.904% kept QG2 VAL 80 - QE PHE 21 7.47 +/- 0.65 1.666% * 0.4428% (0.96 0.02 0.02) = 0.034% QG2 VAL 62 - QE PHE 21 7.40 +/- 1.83 2.603% * 0.1857% (0.40 0.02 0.02) = 0.023% QG2 VAL 40 - QE PHE 21 6.28 +/- 0.73 2.562% * 0.1127% (0.24 0.02 0.02) = 0.013% HG3 LYS+ 110 - QE PHE 21 16.40 +/- 4.71 0.444% * 0.4518% (0.98 0.02 0.02) = 0.009% HG3 LYS+ 117 - QE PHE 21 17.55 +/- 6.00 0.565% * 0.2025% (0.44 0.02 0.02) = 0.005% QG2 VAL 73 - QE PHE 21 9.46 +/- 0.90 0.741% * 0.1394% (0.30 0.02 0.02) = 0.005% QG1 VAL 105 - QE PHE 21 13.35 +/- 1.65 0.290% * 0.3453% (0.75 0.02 0.02) = 0.005% QG2 VAL 105 - QE PHE 21 13.63 +/- 1.79 0.244% * 0.3774% (0.82 0.02 0.02) = 0.004% QG2 VAL 87 - QE PHE 21 11.45 +/- 1.50 0.476% * 0.1127% (0.24 0.02 0.02) = 0.003% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 323 (6.89, 7.04, 130.37 ppm): 3 chemical-shift based assignments, quality = 0.975, support = 2.91, residual support = 53.4: * O QD PHE 21 - QE PHE 21 2.23 +/- 0.00 99.169% * 99.8255% (0.97 10.0 2.91 53.42) = 99.999% kept HD22 ASN 15 - QE PHE 21 13.22 +/- 1.36 0.531% * 0.0841% (0.82 1.0 0.02 0.02) = 0.000% HD21 ASN 119 - QE PHE 21 20.52 +/- 7.09 0.300% * 0.0903% (0.88 1.0 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 324 (7.29, 7.27, 129.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 326 (6.87, 6.85, 129.44 ppm): 1 diagonal assignment: * HZ PHE 21 - HZ PHE 21 (0.78) kept Peak 328 (7.34, 7.33, 128.64 ppm): 1 diagonal assignment: * HZ PHE 34 - HZ PHE 34 (0.94) kept Peak 332 (1.59, 7.33, 128.62 ppm): 9 chemical-shift based assignments, quality = 0.757, support = 4.14, residual support = 41.2: T HD3 LYS+ 32 - HZ PHE 34 4.53 +/- 1.47 28.842% * 38.8274% (0.81 10.00 3.98 33.33) = 51.096% kept * T HB3 LYS+ 32 - HZ PHE 34 5.84 +/- 1.18 14.963% * 44.8611% (0.93 10.00 4.83 33.33) = 30.627% kept T HB ILE 19 - HZ PHE 34 4.44 +/- 0.75 24.785% * 15.8564% (0.33 10.00 3.48 77.72) = 17.931% kept HG LEU 17 - HZ PHE 34 4.77 +/- 1.61 28.362% * 0.2633% (0.30 1.00 0.37 0.58) = 0.341% kept T HD3 LYS+ 60 - HZ PHE 34 15.60 +/- 1.60 0.535% * 0.1159% (0.24 10.00 0.02 0.02) = 0.003% HB3 PRO 52 - HZ PHE 34 12.05 +/- 0.98 1.214% * 0.0319% (0.66 1.00 0.02 0.02) = 0.002% HG2 LYS+ 110 - HZ PHE 34 20.17 +/- 5.30 0.393% * 0.0245% (0.51 1.00 0.02 0.02) = 0.000% HD3 LYS+ 81 - HZ PHE 34 16.12 +/- 1.10 0.485% * 0.0092% (0.19 1.00 0.02 0.02) = 0.000% HG3 LYS+ 78 - HZ PHE 34 17.22 +/- 1.39 0.422% * 0.0103% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.10 A, kept. Peak 333 (1.32, 7.33, 128.67 ppm): 4 chemical-shift based assignments, quality = 0.919, support = 1.39, residual support = 3.79: T QG2 THR 46 - HZ PHE 34 2.75 +/- 0.79 80.244% * 98.9733% (0.92 10.00 1.39 3.79) = 99.966% kept HB2 ARG+ 22 - HZ PHE 34 12.36 +/- 1.56 2.350% * 0.9370% (0.90 1.00 0.13 0.02) = 0.028% HB2 LYS+ 55 - HZ PHE 34 12.41 +/- 2.79 16.852% * 0.0291% (0.19 1.00 0.02 0.02) = 0.006% QB ALA 103 - HZ PHE 34 17.36 +/- 2.00 0.553% * 0.0605% (0.39 1.00 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 1 structures by 0.14 A, kept. Peak 334 (9.49, 7.15, 128.31 ppm): 3 chemical-shift based assignments, quality = 0.866, support = 1.54, residual support = 100.3: * O HE1 TRP 51 - HD1 TRP 51 2.64 +/- 0.00 98.990% * 99.8255% (0.87 10.0 1.54 100.27) = 99.999% kept HN ALA 70 - HD1 TRP 51 19.06 +/- 1.79 0.295% * 0.1483% (0.99 1.0 0.02 0.02) = 0.000% HN HIS+ 98 - HD1 TRP 51 14.23 +/- 1.46 0.716% * 0.0262% (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 338 (7.16, 7.15, 128.32 ppm): 1 diagonal assignment: * HD1 TRP 51 - HD1 TRP 51 (0.95) kept Peak 341 (3.04, 7.15, 128.34 ppm): 2 chemical-shift based assignments, quality = 0.438, support = 3.41, residual support = 100.3: * O HB3 TRP 51 - HD1 TRP 51 3.16 +/- 0.46 98.631% * 99.8298% (0.44 10.0 3.41 100.27) = 99.998% kept HB3 HIS+ 14 - HD1 TRP 51 15.72 +/- 3.69 1.369% * 0.1702% (0.75 1.0 0.02 0.02) = 0.002% Distance limit 3.39 A violated in 0 structures by 0.12 A, kept. Peak 342 (1.79, 7.15, 128.34 ppm): 10 chemical-shift based assignments, quality = 0.852, support = 0.02, residual support = 0.02: T HB3 LYS+ 63 - HD1 TRP 51 11.55 +/- 2.74 13.345% * 56.8142% (0.83 10.00 0.02 0.02) = 60.289% kept * HG3 ARG+ 53 - HD1 TRP 51 6.72 +/- 1.40 40.331% * 6.2789% (0.92 1.00 0.02 0.02) = 20.136% kept HB3 LYS+ 108 - HD1 TRP 51 14.79 +/- 5.08 15.299% * 5.6814% (0.83 1.00 0.02 0.02) = 6.912% kept HG3 LYS+ 63 - HD1 TRP 51 12.42 +/- 2.83 10.916% * 6.7417% (0.98 1.00 0.02 0.02) = 5.852% kept HG2 PRO 31 - HD1 TRP 51 14.11 +/- 2.49 5.332% * 6.7868% (0.99 1.00 0.02 0.02) = 2.877% kept HB3 GLU- 18 - HD1 TRP 51 16.55 +/- 1.22 4.206% * 4.6723% (0.68 1.00 0.02 0.02) = 1.563% kept HB2 ARG+ 84 - HD1 TRP 51 20.25 +/- 1.63 2.133% * 5.1982% (0.76 1.00 0.02 0.02) = 0.882% kept HB2 GLU- 109 - HD1 TRP 51 16.08 +/- 3.66 5.316% * 1.6961% (0.25 1.00 0.02 0.02) = 0.717% kept HG2 ARG+ 84 - HD1 TRP 51 21.53 +/- 1.36 1.600% * 4.9392% (0.72 1.00 0.02 0.02) = 0.628% kept HD3 LYS+ 72 - HD1 TRP 51 22.64 +/- 2.72 1.522% * 1.1912% (0.17 1.00 0.02 0.02) = 0.144% kept Distance limit 3.68 A violated in 16 structures by 2.42 A, eliminated. Peak unassigned. Peak 346 (7.22, 7.22, 127.56 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 350 (7.34, 7.20, 125.23 ppm): 6 chemical-shift based assignments, quality = 0.988, support = 1.43, residual support = 100.3: * O HZ2 TRP 51 - HH2 TRP 51 2.52 +/- 0.00 94.525% * 99.4774% (0.99 10.0 1.43 100.27) = 99.994% kept QE PHE 34 - HH2 TRP 51 10.63 +/- 0.96 1.388% * 0.1392% (0.99 1.0 0.02 0.02) = 0.002% HZ PHE 34 - HH2 TRP 51 11.02 +/- 1.20 1.295% * 0.1392% (0.99 1.0 0.02 0.02) = 0.002% HN VAL 47 - HH2 TRP 51 9.76 +/- 0.63 1.700% * 0.0795% (0.56 1.0 0.02 10.28) = 0.001% QD PHE 34 - HH2 TRP 51 12.63 +/- 0.88 0.797% * 0.0908% (0.64 1.0 0.02 0.02) = 0.001% HN ARG+ 84 - HH2 TRP 51 17.82 +/- 1.53 0.295% * 0.0739% (0.52 1.0 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 351 (6.74, 7.20, 125.26 ppm): 2 chemical-shift based assignments, quality = 0.992, support = 1.93, residual support = 100.3: * O T HZ3 TRP 51 - HH2 TRP 51 2.44 +/- 0.00 99.383% * 99.9200% (0.99 10.0 10.00 1.93 100.27) = 100.000% kept QE TYR 83 - HH2 TRP 51 13.78 +/- 1.32 0.617% * 0.0800% (0.79 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 352 (0.58, 7.19, 125.29 ppm): 4 chemical-shift based assignments, quality = 0.733, support = 4.63, residual support = 45.7: * T QD1 LEU 23 - HH2 TRP 51 2.50 +/- 0.69 48.324% * 75.9881% (0.88 10.00 4.97 56.89) = 76.496% kept T QD1 ILE 101 - HH2 TRP 51 2.56 +/- 0.91 49.226% * 22.8872% (0.26 10.00 3.52 9.24) = 23.470% kept QG2 VAL 122 - HH2 TRP 51 16.35 +/- 5.96 1.430% * 1.1132% (0.94 1.00 0.27 0.02) = 0.033% QG2 ILE 48 - HH2 TRP 51 9.06 +/- 1.25 1.020% * 0.0116% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 353 (7.20, 7.43, 125.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 356 (6.93, 6.87, 124.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 357 (1.44, 12.99, 124.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 358 (7.37, 7.48, 122.71 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 359 (7.37, 7.41, 122.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 360 (7.37, 7.36, 122.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 361 (7.37, 7.32, 122.61 ppm): 2 chemical-shift based assignments, quality = 0.22, support = 0.02, residual support = 0.02: HE22 GLN 102 - HN VAL 47 14.94 +/- 2.67 23.444% * 86.2158% (0.31 0.02 0.02) = 65.700% kept HN GLU- 64 - HN VAL 47 9.54 +/- 1.29 76.556% * 13.7842% (0.05 0.02 0.02) = 34.300% kept Distance limit 2.98 A violated in 20 structures by 6.42 A, eliminated. Peak unassigned. Peak 362 (7.37, 7.28, 122.66 ppm): 2 chemical-shift based assignments, quality = 0.0234, support = 0.02, residual support = 0.02: HE22 GLN 102 - HN VAL 47 14.94 +/- 2.67 23.444% * 82.3465% (0.03 0.02 0.02) = 58.822% kept HN GLU- 64 - HN VAL 47 9.54 +/- 1.29 76.556% * 17.6535% (0.01 0.02 0.02) = 41.178% kept Distance limit 3.41 A violated in 20 structures by 5.99 A, eliminated. Peak unassigned. Peak 363 (7.27, 7.36, 122.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 364 (7.37, 7.25, 122.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 367 (7.15, 7.14, 122.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 368 (6.73, 6.72, 122.11 ppm): 1 diagonal assignment: * HZ3 TRP 51 - HZ3 TRP 51 (0.35) kept Peak 372 (7.10, 7.08, 121.38 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 373 (7.03, 6.99, 121.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 374 (6.99, 6.97, 121.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 375 (7.31, 7.30, 121.18 ppm): 1 diagonal assignment: * HN ARG+ 84 - HN ARG+ 84 (0.44) kept Peak 376 (6.93, 6.91, 121.26 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 377 (7.66, 7.65, 120.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 378 (7.50, 7.49, 120.20 ppm): 1 diagonal assignment: * HE3 TRP 51 - HE3 TRP 51 (0.92) kept Peak 379 (6.72, 7.49, 120.23 ppm): 2 chemical-shift based assignments, quality = 0.361, support = 2.97, residual support = 100.3: * O T HZ3 TRP 51 - HE3 TRP 51 2.49 +/- 0.00 99.209% * 99.7968% (0.36 10.0 10.00 2.97 100.27) = 99.998% kept QE TYR 83 - HE3 TRP 51 12.78 +/- 1.12 0.791% * 0.2032% (0.74 1.0 1.00 0.02 0.02) = 0.002% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 380 (0.89, 7.49, 120.17 ppm): 10 chemical-shift based assignments, quality = 0.816, support = 2.95, residual support = 10.3: * QG1 VAL 47 - HE3 TRP 51 2.42 +/- 0.48 81.840% * 95.7160% (0.82 2.96 10.28) = 99.902% kept QD1 LEU 67 - HE3 TRP 51 7.42 +/- 1.80 6.908% * 0.5923% (0.75 0.02 0.02) = 0.052% QG2 ILE 100 - HE3 TRP 51 7.61 +/- 1.69 6.249% * 0.1534% (0.19 0.02 0.57) = 0.012% QG1 VAL 80 - HE3 TRP 51 11.29 +/- 0.92 1.066% * 0.7682% (0.97 0.02 0.02) = 0.010% QG2 VAL 40 - HE3 TRP 51 11.71 +/- 0.83 0.879% * 0.6951% (0.88 0.02 0.02) = 0.008% HG3 LYS+ 117 - HE3 TRP 51 18.14 +/- 6.08 0.735% * 0.5324% (0.67 0.02 0.02) = 0.005% QG2 VAL 87 - HE3 TRP 51 14.95 +/- 1.92 0.525% * 0.6951% (0.88 0.02 0.02) = 0.005% QG2 VAL 125 - HE3 TRP 51 19.72 +/- 7.12 0.482% * 0.5923% (0.75 0.02 0.02) = 0.004% QD1 LEU 90 - HE3 TRP 51 16.12 +/- 3.18 0.646% * 0.1357% (0.17 0.02 0.02) = 0.001% QG2 VAL 80 - HE3 TRP 51 13.23 +/- 0.92 0.670% * 0.1196% (0.15 0.02 0.02) = 0.001% Distance limit 3.34 A violated in 0 structures by 0.02 A, kept. Peak 411 (7.00, 5.54, 120.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 446 (3.07, 7.00, 119.86 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 447 (3.04, 7.09, 119.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 448 (2.97, 6.92, 119.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 452 (6.93, 12.85, 119.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 460 (6.92, 7.26, 119.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 474 (2.17, 6.73, 118.66 ppm): 10 chemical-shift based assignments, quality = 0.731, support = 2.13, residual support = 16.4: HB2 ASP- 82 - QE TYR 83 3.17 +/- 0.68 41.721% * 62.2804% (0.86 2.34 20.55) = 73.852% kept * HB3 LYS+ 78 - QE TYR 83 3.69 +/- 0.89 31.045% * 15.1682% (0.33 1.50 4.81) = 13.384% kept HB3 GLU- 75 - QE TYR 83 4.96 +/- 1.65 22.801% * 19.6246% (0.41 1.55 4.57) = 12.718% kept HB VAL 99 - QE TYR 83 11.01 +/- 1.44 1.420% * 0.4073% (0.66 0.02 0.02) = 0.016% HB VAL 47 - QE TYR 83 10.10 +/- 0.94 1.539% * 0.2886% (0.47 0.02 0.02) = 0.013% HG2 GLN 102 - QE TYR 83 17.42 +/- 1.79 0.296% * 0.5473% (0.89 0.02 0.02) = 0.005% HG2 PRO 112 - QE TYR 83 19.69 +/- 4.32 0.267% * 0.5737% (0.93 0.02 0.02) = 0.004% HG2 PRO 104 - QE TYR 83 20.68 +/- 3.26 0.254% * 0.5473% (0.89 0.02 0.02) = 0.004% HB3 PRO 104 - QE TYR 83 20.98 +/- 2.97 0.227% * 0.4305% (0.70 0.02 0.02) = 0.003% HG2 MET 126 - QE TYR 83 30.28 +/-10.74 0.430% * 0.1320% (0.21 0.02 0.02) = 0.002% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 475 (7.06, 6.73, 118.61 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 2.66, residual support = 76.7: * O T QD TYR 83 - QE TYR 83 2.26 +/- 0.00 95.131% * 99.9620% (0.87 10.0 10.00 2.66 76.70) = 99.998% kept QE PHE 21 - QE TYR 83 6.76 +/- 0.99 4.869% * 0.0380% (0.33 1.0 1.00 0.02 0.02) = 0.002% Distance limit 2.70 A violated in 0 structures by 0.00 A, kept. Peak 477 (6.74, 6.73, 118.64 ppm): 1 diagonal assignment: * QE TYR 83 - QE TYR 83 (0.94) kept Peak 479 (2.39, 6.73, 118.60 ppm): 5 chemical-shift based assignments, quality = 0.845, support = 1.2, residual support = 4.81: * T HB2 LYS+ 78 - QE TYR 83 3.86 +/- 1.04 86.862% * 99.5545% (0.85 10.00 1.20 4.81) = 99.984% kept HB3 ASP- 28 - QE TYR 83 14.55 +/- 2.23 3.393% * 0.1797% (0.92 1.00 0.02 0.02) = 0.007% HB3 GLU- 50 - QE TYR 83 13.57 +/- 1.61 4.691% * 0.1162% (0.59 1.00 0.02 0.02) = 0.006% HG2 PRO 112 - QE TYR 83 19.69 +/- 4.32 1.278% * 0.1253% (0.64 1.00 0.02 0.02) = 0.002% HG3 GLU- 50 - QE TYR 83 14.01 +/- 2.06 3.776% * 0.0243% (0.12 1.00 0.02 0.02) = 0.001% Distance limit 3.40 A violated in 4 structures by 0.66 A, kept. Peak 480 (0.90, 6.73, 118.58 ppm): 10 chemical-shift based assignments, quality = 0.858, support = 0.975, residual support = 3.82: * QG2 VAL 40 - QE TYR 83 2.59 +/- 0.48 44.896% * 40.3845% (0.94 1.06 2.66) = 63.514% kept QG1 VAL 80 - QE TYR 83 3.28 +/- 0.69 29.549% * 23.7784% (0.78 0.75 6.82) = 24.613% kept QG2 VAL 80 - QE TYR 83 4.54 +/- 0.45 10.071% * 18.5646% (0.32 1.43 6.82) = 6.550% kept QD1 LEU 67 - QE TYR 83 5.38 +/- 1.47 10.433% * 14.3511% (0.91 0.39 0.02) = 5.245% kept QG1 VAL 47 - QE TYR 83 9.14 +/- 0.97 1.135% * 0.7524% (0.93 0.02 0.02) = 0.030% QG2 VAL 125 - QE TYR 83 22.37 +/- 8.90 1.439% * 0.3695% (0.46 0.02 0.02) = 0.019% QG2 VAL 87 - QE TYR 83 12.40 +/- 1.24 0.494% * 0.7591% (0.94 0.02 0.02) = 0.013% HG12 ILE 68 - QE TYR 83 8.76 +/- 0.90 1.451% * 0.1502% (0.19 0.02 0.02) = 0.008% HG3 LYS+ 117 - QE TYR 83 21.89 +/- 7.46 0.267% * 0.7008% (0.87 0.02 0.02) = 0.007% HG3 LYS+ 110 - QE TYR 83 21.62 +/- 5.95 0.266% * 0.1893% (0.23 0.02 0.02) = 0.002% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 482 (7.09, 6.78, 118.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 489 (6.79, 6.79, 118.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 495 (7.92, 7.89, 116.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 497 (7.48, 7.61, 114.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 498 (7.47, 7.46, 114.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 499 (7.34, 7.47, 114.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 500 (7.34, 7.33, 114.77 ppm): 1 diagonal assignment: * HZ2 TRP 51 - HZ2 TRP 51 (0.92) kept Peak 502 (7.21, 7.46, 114.83 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 503 (7.20, 7.33, 114.77 ppm): 4 chemical-shift based assignments, quality = 0.963, support = 1.45, residual support = 100.3: * O HH2 TRP 51 - HZ2 TRP 51 2.52 +/- 0.00 82.615% * 79.9798% (0.96 10.0 1.43 100.27) = 99.139% kept HN TRP 51 - HZ2 TRP 51 8.16 +/- 0.63 2.859% * 19.9910% (0.87 1.0 3.98 100.27) = 0.858% kept HN TRP 51 - HN ILE 48 4.95 +/- 0.77 12.788% * 0.0138% (0.12 1.0 0.02 0.02) = 0.003% HH2 TRP 51 - HN ILE 48 9.36 +/- 0.75 1.738% * 0.0154% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 504 (7.92, 7.87, 113.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 505 (7.92, 7.95, 111.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 506 (7.93, 7.89, 112.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 507 (7.88, 7.83, 111.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 508 (8.02, 7.98, 111.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 509 (7.92, 7.89, 111.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 510 (4.81, 5.49, 111.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 511 (4.81, 5.39, 111.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 512 (4.83, 5.33, 111.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 513 (4.82, 5.23, 111.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 514 (4.82, 5.18, 111.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 515 (4.81, 5.13, 111.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 516 (4.59, 5.13, 111.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 517 (5.03, 7.32, 133.43 ppm): 1 chemical-shift based assignment, quality = 0.173, support = 0.02, residual support = 0.02: HA ILE 68 - QD PHE 34 13.15 +/- 0.96 100.000% *100.0000% (0.17 0.02 0.02) = 100.000% kept Distance limit 3.66 A violated in 20 structures by 9.49 A, eliminated. Peak unassigned. Peak 518 (7.04, 6.85, 129.44 ppm): 2 chemical-shift based assignments, quality = 0.971, support = 1.0, residual support = 53.4: * O QE PHE 21 - HZ PHE 21 2.18 +/- 0.00 96.488% * 99.8939% (0.97 10.0 1.00 53.42) = 99.996% kept QD TYR 83 - HZ PHE 21 7.29 +/- 1.22 3.512% * 0.1061% (0.52 1.0 0.02 0.02) = 0.004% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 519 (6.74, 7.05, 133.60 ppm): 2 chemical-shift based assignments, quality = 0.81, support = 2.66, residual support = 76.7: * O T QE TYR 83 - QD TYR 83 2.26 +/- 0.00 99.270% * 99.8807% (0.81 10.0 10.00 2.66 76.70) = 99.999% kept HZ3 TRP 51 - QD TYR 83 12.15 +/- 1.40 0.730% * 0.1193% (0.97 1.0 1.00 0.02 0.02) = 0.001% Distance limit 2.67 A violated in 0 structures by 0.00 A, kept. Peak 522 (2.98, 7.08, 133.60 ppm): 4 chemical-shift based assignments, quality = 0.362, support = 0.02, residual support = 0.02: HB2 PHE 21 - QD TYR 83 10.10 +/- 0.94 56.330% * 24.1017% (0.35 0.02 0.02) = 55.162% kept HE2 LYS+ 117 - QD TYR 83 21.75 +/- 8.07 21.235% * 26.6364% (0.39 0.02 0.02) = 22.981% kept HE3 LYS+ 55 - QD TYR 83 17.82 +/- 3.13 14.570% * 22.4473% (0.33 0.02 0.02) = 13.288% kept HE3 LYS+ 113 - QD TYR 83 22.74 +/- 6.54 7.865% * 26.8146% (0.39 0.02 0.02) = 8.569% kept Distance limit 3.52 A violated in 20 structures by 6.06 A, eliminated. Peak unassigned. Peak 523 (3.86, 7.32, 133.43 ppm): 10 chemical-shift based assignments, quality = 0.371, support = 2.03, residual support = 2.27: * HD3 PRO 35 - QD PHE 34 3.42 +/- 0.40 70.227% * 85.4330% (0.37 2.05 2.29) = 99.287% kept HB2 SER 85 - QD PHE 34 9.86 +/- 2.15 6.662% * 2.1797% (0.97 0.02 0.02) = 0.240% kept HA GLU- 45 - QD PHE 34 9.33 +/- 0.68 4.078% * 1.6995% (0.75 0.02 0.02) = 0.115% kept HA LYS+ 117 - QD PHE 34 19.88 +/- 8.25 4.730% * 1.1700% (0.52 0.02 0.02) = 0.092% HB3 SER 88 - QD PHE 34 12.64 +/- 2.33 1.958% * 2.2041% (0.98 0.02 0.02) = 0.071% HD2 PRO 86 - QD PHE 34 10.31 +/- 2.82 7.467% * 0.5545% (0.25 0.02 0.02) = 0.069% HA2 GLY 114 - QD PHE 34 19.15 +/- 7.00 1.270% * 2.1461% (0.95 0.02 0.02) = 0.045% HB3 SER 27 - QD PHE 34 14.46 +/- 0.89 1.079% * 1.7807% (0.79 0.02 0.02) = 0.032% HB3 SER 77 - QD PHE 34 15.61 +/- 0.95 0.844% * 2.1461% (0.95 0.02 0.02) = 0.030% HD2 PRO 116 - QD PHE 34 18.94 +/- 7.21 1.685% * 0.6864% (0.30 0.02 0.02) = 0.019% Distance limit 3.86 A violated in 0 structures by 0.01 A, kept. Peak 524 (8.75, 7.32, 133.43 ppm): 4 chemical-shift based assignments, quality = 0.638, support = 3.68, residual support = 49.5: * HN PHE 34 - QD PHE 34 2.90 +/- 0.61 95.822% * 98.0820% (0.64 3.68 49.49) = 99.972% kept HN GLU- 56 - QD PHE 34 14.89 +/- 3.10 1.988% * 0.5989% (0.72 0.02 0.02) = 0.013% HN VAL 62 - QD PHE 34 13.09 +/- 1.32 1.380% * 0.6889% (0.82 0.02 0.02) = 0.010% HN ILE 101 - QD PHE 34 15.12 +/- 1.01 0.809% * 0.6303% (0.75 0.02 0.02) = 0.005% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 525 (3.69, 7.15, 128.34 ppm): 3 chemical-shift based assignments, quality = 0.747, support = 3.33, residual support = 100.3: * O HB2 TRP 51 - HD1 TRP 51 3.53 +/- 0.50 98.616% * 99.8565% (0.75 10.0 3.33 100.27) = 99.999% kept HB3 SER 69 - HD1 TRP 51 18.54 +/- 2.36 0.908% * 0.0537% (0.40 1.0 0.02 0.02) = 0.000% HA LYS+ 81 - HD1 TRP 51 21.99 +/- 1.19 0.476% * 0.0898% (0.67 1.0 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.01 A, kept. Peak 526 (9.50, 7.33, 114.77 ppm): 4 chemical-shift based assignments, quality = 0.979, support = 1.49, residual support = 100.3: * O HE1 TRP 51 - HZ2 TRP 51 2.85 +/- 0.00 91.603% * 99.8415% (0.98 10.0 1.49 100.27) = 99.998% kept HE1 TRP 51 - HN ILE 48 8.48 +/- 1.39 7.249% * 0.0187% (0.14 1.0 0.02 0.02) = 0.001% HN ALA 70 - HZ2 TRP 51 16.31 +/- 2.02 0.678% * 0.1226% (0.90 1.0 0.02 0.02) = 0.001% HN ALA 70 - HN ILE 48 16.79 +/- 1.12 0.471% * 0.0171% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 527 (1.96, 7.33, 114.77 ppm): 26 chemical-shift based assignments, quality = 0.511, support = 0.83, residual support = 3.73: HB3 LYS+ 55 - HZ2 TRP 51 6.04 +/- 3.27 25.476% * 47.0944% (0.49 0.99 4.86) = 76.490% kept HG2 PRO 112 - HZ2 TRP 51 11.32 +/- 5.76 8.313% * 21.2107% (0.44 0.49 0.10) = 11.242% kept HB3 GLU- 56 - HZ2 TRP 51 8.99 +/- 2.66 9.377% * 15.6305% (0.76 0.21 0.02) = 9.344% kept HG3 PRO 104 - HZ2 TRP 51 11.46 +/- 4.25 12.961% * 1.7011% (0.87 0.02 0.02) = 1.406% kept HB2 LYS+ 108 - HZ2 TRP 51 12.21 +/- 4.50 8.120% * 0.7360% (0.37 0.02 0.02) = 0.381% kept HG3 PRO 116 - HZ2 TRP 51 15.94 +/- 5.62 2.074% * 1.6380% (0.83 0.02 0.02) = 0.217% kept HB3 GLU- 109 - HZ2 TRP 51 14.20 +/- 3.11 1.551% * 1.8551% (0.94 0.02 0.02) = 0.183% kept HB VAL 73 - HZ2 TRP 51 15.38 +/- 2.00 1.583% * 1.8103% (0.92 0.02 0.02) = 0.183% kept HB3 GLU- 56 - HN ILE 48 11.86 +/- 3.01 6.032% * 0.2096% (0.11 0.02 0.02) = 0.081% HB VAL 13 - HZ2 TRP 51 18.78 +/- 4.68 0.724% * 1.7011% (0.87 0.02 0.02) = 0.079% HG3 PRO 31 - HZ2 TRP 51 15.36 +/- 1.89 1.179% * 1.0318% (0.53 0.02 0.02) = 0.078% HB3 LYS+ 55 - HN ILE 48 9.90 +/- 2.47 8.616% * 0.1335% (0.07 0.02 0.02) = 0.073% HB2 PRO 35 - HZ2 TRP 51 21.75 +/- 1.21 0.392% * 1.4987% (0.76 0.02 0.02) = 0.037% HB2 GLU- 75 - HZ2 TRP 51 19.97 +/- 2.26 0.944% * 0.6053% (0.31 0.02 0.02) = 0.036% HB2 PRO 86 - HZ2 TRP 51 20.46 +/- 2.07 0.485% * 1.1103% (0.57 0.02 0.02) = 0.034% HG3 PRO 116 - HN ILE 48 17.51 +/- 7.18 1.942% * 0.2290% (0.12 0.02 0.02) = 0.028% HB VAL 73 - HN ILE 48 15.21 +/- 1.08 1.145% * 0.2531% (0.13 0.02 0.02) = 0.018% HG2 PRO 112 - HN ILE 48 15.95 +/- 4.97 1.999% * 0.1199% (0.06 0.02 0.02) = 0.015% HB2 PRO 35 - HN ILE 48 14.31 +/- 1.59 1.136% * 0.2096% (0.11 0.02 0.02) = 0.015% HG3 PRO 104 - HN ILE 48 18.75 +/- 4.09 0.890% * 0.2379% (0.12 0.02 0.02) = 0.013% HG3 PRO 31 - HN ILE 48 15.77 +/- 2.10 1.006% * 0.1443% (0.07 0.02 0.02) = 0.009% HB3 GLU- 109 - HN ILE 48 19.64 +/- 3.03 0.531% * 0.2594% (0.13 0.02 0.02) = 0.009% HB2 GLU- 75 - HN ILE 48 16.65 +/- 1.64 1.510% * 0.0846% (0.04 0.02 0.02) = 0.008% HB VAL 13 - HN ILE 48 18.71 +/- 4.07 0.512% * 0.2379% (0.12 0.02 0.02) = 0.008% HB2 LYS+ 108 - HN ILE 48 17.65 +/- 4.75 0.929% * 0.1029% (0.05 0.02 0.02) = 0.006% HB2 PRO 86 - HN ILE 48 19.28 +/- 3.20 0.573% * 0.1552% (0.08 0.02 0.02) = 0.006% Distance limit 4.20 A violated in 4 structures by 0.50 A, kept. Peak 528 (0.58, 7.33, 114.77 ppm): 6 chemical-shift based assignments, quality = 0.725, support = 2.92, residual support = 46.4: QD1 LEU 23 - HZ2 TRP 51 4.03 +/- 0.84 38.504% * 75.0332% (0.80 3.35 56.89) = 78.285% kept * QD1 ILE 101 - HZ2 TRP 51 4.16 +/- 1.18 42.437% * 17.2750% (0.41 1.50 9.24) = 19.865% kept QG2 VAL 122 - HZ2 TRP 51 16.03 +/- 6.25 9.001% * 7.5245% (0.92 0.29 0.02) = 1.835% kept QD1 LEU 23 - HN ILE 48 7.83 +/- 0.86 5.771% * 0.0627% (0.11 0.02 0.02) = 0.010% QD1 ILE 101 - HN ILE 48 9.48 +/- 1.03 3.240% * 0.0322% (0.06 0.02 0.02) = 0.003% QG2 VAL 122 - HN ILE 48 18.37 +/- 6.16 1.047% * 0.0723% (0.13 0.02 0.02) = 0.002% Distance limit 4.18 A violated in 0 structures by 0.04 A, kept. Peak 529 (4.39, 7.15, 128.34 ppm): 15 chemical-shift based assignments, quality = 0.553, support = 3.78, residual support = 99.5: * HA TRP 51 - HD1 TRP 51 4.01 +/- 0.36 43.465% * 92.5724% (0.55 3.81 100.27) = 99.210% kept HA ASN 57 - HD1 TRP 51 6.27 +/- 2.14 24.358% * 0.7446% (0.85 0.02 0.02) = 0.447% kept HA LYS+ 60 - HD1 TRP 51 8.46 +/- 1.44 7.969% * 0.5207% (0.59 0.02 0.02) = 0.102% kept HA PRO 112 - HD1 TRP 51 14.02 +/- 6.34 6.713% * 0.4516% (0.51 0.02 0.10) = 0.075% HB THR 61 - HD1 TRP 51 10.37 +/- 1.98 5.369% * 0.2928% (0.33 0.02 0.02) = 0.039% HA SER 27 - HD1 TRP 51 12.03 +/- 1.80 1.870% * 0.6560% (0.75 0.02 0.02) = 0.030% HA PRO 104 - HD1 TRP 51 15.41 +/- 3.13 1.637% * 0.6234% (0.71 0.02 0.02) = 0.025% HA2 GLY 26 - HD1 TRP 51 10.49 +/- 2.73 4.291% * 0.2141% (0.24 0.02 0.02) = 0.023% HA PRO 116 - HD1 TRP 51 17.86 +/- 6.96 1.810% * 0.3849% (0.44 0.02 0.02) = 0.017% HA THR 95 - HD1 TRP 51 18.01 +/- 1.10 0.526% * 0.7170% (0.82 0.02 0.02) = 0.009% HA SER 88 - HD1 TRP 51 22.30 +/- 2.45 0.273% * 0.8508% (0.97 0.02 0.02) = 0.006% HA ALA 37 - HD1 TRP 51 21.18 +/- 1.75 0.337% * 0.6234% (0.71 0.02 0.02) = 0.005% HA ALA 91 - HD1 TRP 51 23.46 +/- 2.90 0.247% * 0.8120% (0.92 0.02 0.02) = 0.005% HA HIS+ 14 - HD1 TRP 51 16.73 +/- 2.91 0.741% * 0.2141% (0.24 0.02 0.02) = 0.004% HA PRO 86 - HD1 TRP 51 20.14 +/- 2.84 0.394% * 0.3222% (0.37 0.02 0.02) = 0.003% Distance limit 4.20 A violated in 0 structures by 0.03 A, kept. Peak 530 (3.04, 7.49, 120.17 ppm): 2 chemical-shift based assignments, quality = 0.514, support = 3.97, residual support = 100.3: * O T HB3 TRP 51 - HE3 TRP 51 3.50 +/- 0.65 97.878% * 99.8696% (0.51 10.0 10.00 3.97 100.27) = 99.997% kept HB3 HIS+ 14 - HE3 TRP 51 14.82 +/- 2.45 2.122% * 0.1304% (0.67 1.0 1.00 0.02 0.02) = 0.003% Distance limit 3.79 A violated in 0 structures by 0.10 A, kept. Peak 531 (3.69, 7.49, 120.17 ppm): 3 chemical-shift based assignments, quality = 0.747, support = 3.76, residual support = 100.3: * O T HB2 TRP 51 - HE3 TRP 51 2.94 +/- 0.72 98.122% * 99.8565% (0.75 10.0 10.00 3.76 100.27) = 99.999% kept HB3 SER 69 - HE3 TRP 51 14.74 +/- 1.71 1.235% * 0.0537% (0.40 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 81 - HE3 TRP 51 18.08 +/- 0.81 0.643% * 0.0898% (0.67 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.87 A violated in 0 structures by 0.04 A, kept. Peak 532 (4.40, 7.49, 120.17 ppm): 14 chemical-shift based assignments, quality = 0.175, support = 4.46, residual support = 99.2: * HA TRP 51 - HE3 TRP 51 3.42 +/- 0.82 62.595% * 81.9238% (0.17 4.51 100.27) = 98.926% kept HA PRO 112 - HE3 TRP 51 13.92 +/- 5.20 10.702% * 1.9618% (0.92 0.02 0.10) = 0.405% kept HA ASN 57 - HE3 TRP 51 9.45 +/- 2.14 6.119% * 2.0014% (0.94 0.02 0.02) = 0.236% kept HA PRO 104 - HE3 TRP 51 14.61 +/- 2.62 2.243% * 2.0739% (0.98 0.02 0.02) = 0.090% HA LYS+ 66 - HE3 TRP 51 9.20 +/- 1.89 4.971% * 0.9298% (0.44 0.02 0.02) = 0.089% HA SER 27 - HE3 TRP 51 9.82 +/- 1.03 4.008% * 0.6401% (0.30 0.02 0.02) = 0.049% HA THR 95 - HE3 TRP 51 13.94 +/- 1.15 1.249% * 2.0328% (0.96 0.02 0.02) = 0.049% HA PRO 116 - HE3 TRP 51 18.39 +/- 5.68 1.212% * 1.8599% (0.88 0.02 0.02) = 0.043% HA PRO 86 - HE3 TRP 51 16.48 +/- 2.34 0.915% * 1.7322% (0.82 0.02 0.02) = 0.031% HA LYS+ 60 - HE3 TRP 51 11.11 +/- 1.81 3.599% * 0.4104% (0.19 0.02 0.02) = 0.028% HA HIS+ 14 - HE3 TRP 51 15.67 +/- 1.95 0.920% * 1.4246% (0.67 0.02 0.02) = 0.025% HA SER 88 - HE3 TRP 51 19.23 +/- 2.16 0.497% * 1.3416% (0.63 0.02 0.02) = 0.013% HA ALA 91 - HE3 TRP 51 20.58 +/- 2.41 0.423% * 1.0911% (0.51 0.02 0.02) = 0.009% HA ALA 37 - HE3 TRP 51 18.55 +/- 0.82 0.546% * 0.5766% (0.27 0.02 0.02) = 0.006% Distance limit 3.99 A violated in 0 structures by 0.06 A, kept. Peak 533 (6.92, 6.92, 119.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 534 (7.01, 7.00, 119.86 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 535 (7.09, 7.09, 119.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 536 (8.10, 6.73, 118.61 ppm): 6 chemical-shift based assignments, quality = 0.362, support = 2.19, residual support = 4.56: * HN GLU- 75 - QE TYR 83 3.90 +/- 0.80 92.710% * 93.5780% (0.36 2.19 4.57) = 99.891% kept HN SER 88 - QE TYR 83 14.83 +/- 1.44 2.553% * 1.2901% (0.55 0.02 0.02) = 0.038% HN VAL 122 - QE TYR 83 24.28 +/- 8.18 1.304% * 2.2335% (0.95 0.02 0.02) = 0.034% HN GLY 26 - QE TYR 83 18.19 +/- 1.46 1.513% * 0.8552% (0.36 0.02 0.02) = 0.015% HN LYS+ 110 - QE TYR 83 21.58 +/- 4.52 1.103% * 1.0216% (0.43 0.02 0.02) = 0.013% HN CYS 121 - QE TYR 83 24.64 +/- 8.20 0.817% * 1.0216% (0.43 0.02 0.02) = 0.010% Distance limit 3.87 A violated in 2 structures by 0.33 A, kept. Peak 537 (2.45, 6.78, 118.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 538 (0.92, 6.78, 118.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 539 (7.48, 7.46, 114.83 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 540 (0.69, 6.94, 119.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 541 (1.23, 6.94, 119.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 542 (1.64, 6.94, 119.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 543 (3.12, 6.94, 119.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 544 (4.98, 6.94, 119.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 545 (6.94, 6.94, 119.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 546 (3.95, 6.73, 118.60 ppm): 3 chemical-shift based assignments, quality = 0.866, support = 2.33, residual support = 21.5: * HA LEU 74 - QE TYR 83 3.71 +/- 0.73 83.782% * 98.8636% (0.87 2.33 21.52) = 99.947% kept HB THR 96 - QE TYR 83 8.28 +/- 1.64 15.623% * 0.2489% (0.25 0.02 0.02) = 0.047% HA1 GLY 114 - QE TYR 83 22.56 +/- 5.64 0.595% * 0.8874% (0.91 0.02 0.02) = 0.006% Distance limit 3.93 A violated in 0 structures by 0.19 A, kept. Peak 547 (4.70, 6.73, 118.60 ppm): 9 chemical-shift based assignments, quality = 0.333, support = 1.91, residual support = 56.9: * HA TYR 83 - QE TYR 83 5.46 +/- 0.28 30.406% * 76.3291% (0.28 2.48 76.70) = 74.248% kept HA THR 39 - QE TYR 83 4.54 +/- 0.96 48.678% * 16.0883% (0.48 0.31 0.02) = 25.054% kept HA VAL 99 - QE TYR 83 9.64 +/- 1.55 6.869% * 1.6690% (0.77 0.02 0.02) = 0.367% kept HA GLN 16 - QE TYR 83 15.42 +/- 1.68 1.306% * 1.8902% (0.87 0.02 0.02) = 0.079% HA LYS+ 20 - QE TYR 83 10.37 +/- 1.10 5.257% * 0.3954% (0.18 0.02 0.02) = 0.067% HA ASN 89 - QE TYR 83 15.56 +/- 2.56 1.745% * 1.0513% (0.48 0.02 0.02) = 0.059% HA THR 61 - QE TYR 83 16.15 +/- 1.33 1.175% * 1.3726% (0.63 0.02 0.02) = 0.052% HA2 GLY 30 - QE TYR 83 15.76 +/- 2.36 1.618% * 0.8958% (0.41 0.02 0.02) = 0.046% HA PRO 35 - QE TYR 83 11.84 +/- 1.57 2.947% * 0.3083% (0.14 0.02 0.02) = 0.029% Distance limit 4.09 A violated in 0 structures by 0.25 A, kept. Peak 548 (0.46, 6.73, 118.58 ppm): 2 chemical-shift based assignments, quality = 0.911, support = 3.3, residual support = 20.3: * QD2 LEU 74 - QE TYR 83 3.28 +/- 1.37 56.345% * 92.5923% (0.94 3.47 21.52) = 94.163% kept QD2 LEU 43 - QE TYR 83 3.58 +/- 1.06 43.655% * 7.4077% (0.49 0.53 0.02) = 5.837% kept Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 549 (-0.05, 6.73, 118.58 ppm): 1 chemical-shift based assignment, quality = 0.569, support = 4.09, residual support = 21.5: * T QD1 LEU 74 - QE TYR 83 2.89 +/- 0.69 100.000% *100.0000% (0.57 10.00 4.09 21.52) = 100.000% kept Distance limit 4.03 A violated in 0 structures by 0.02 A, kept. Peak 550 (2.32, 7.06, 133.69 ppm): 6 chemical-shift based assignments, quality = 0.662, support = 3.71, residual support = 76.7: * O T HB2 TYR 83 - QD TYR 83 2.55 +/- 0.16 97.319% * 99.5173% (0.66 10.0 10.00 3.71 76.70) = 99.997% kept HB3 PRO 86 - QD TYR 83 11.74 +/- 0.87 1.080% * 0.1337% (0.89 1.0 1.00 0.02 0.02) = 0.001% HB3 PRO 116 - QD TYR 83 22.18 +/- 7.34 0.686% * 0.0879% (0.58 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 112 - QD TYR 83 19.31 +/- 4.55 0.318% * 0.1293% (0.86 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - QD TYR 83 17.25 +/- 1.91 0.358% * 0.0995% (0.66 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 56 - QD TYR 83 19.98 +/- 2.30 0.239% * 0.0323% (0.21 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 551 (1.68, 7.06, 133.69 ppm): 9 chemical-shift based assignments, quality = 0.475, support = 3.19, residual support = 18.4: HG3 ARG+ 84 - QD TYR 83 4.23 +/- 0.33 36.692% * 53.0014% (0.36 3.78 23.61) = 77.951% kept HB3 LYS+ 81 - QD TYR 83 6.13 +/- 0.44 12.731% * 40.4385% (0.89 1.17 0.22) = 20.636% kept HB3 MET 97 - QD TYR 83 5.07 +/- 1.59 28.547% * 0.5419% (0.70 0.02 0.02) = 0.620% kept HG13 ILE 19 - QD TYR 83 6.74 +/- 1.53 16.339% * 0.6692% (0.86 0.02 0.02) = 0.438% kept HB3 LYS+ 66 - QD TYR 83 11.37 +/- 1.14 2.323% * 3.0084% (0.55 0.14 0.02) = 0.280% kept HB ILE 100 - QD TYR 83 13.44 +/- 1.86 1.407% * 0.4526% (0.58 0.02 0.02) = 0.026% HB3 MET 126 - QD TYR 83 29.22 +/-11.00 0.796% * 0.5975% (0.77 0.02 0.02) = 0.019% HD3 LYS+ 55 - QD TYR 83 17.52 +/- 2.40 0.593% * 0.7202% (0.93 0.02 0.02) = 0.017% HG2 PRO 52 - QD TYR 83 17.10 +/- 1.31 0.571% * 0.5703% (0.74 0.02 0.02) = 0.013% Distance limit 3.82 A violated in 0 structures by 0.11 A, kept. Peak 552 (0.90, 7.06, 133.69 ppm): 10 chemical-shift based assignments, quality = 0.668, support = 1.61, residual support = 5.86: QG1 VAL 80 - QD TYR 83 3.75 +/- 0.67 31.471% * 38.3757% (0.66 1.71 6.82) = 49.592% kept QG2 VAL 80 - QD TYR 83 4.44 +/- 0.28 19.724% * 34.0611% (0.47 2.14 6.82) = 27.586% kept * QG2 VAL 40 - QD TYR 83 4.21 +/- 0.61 22.814% * 23.6345% (0.93 0.75 2.66) = 22.141% kept QD1 LEU 67 - QD TYR 83 5.81 +/- 1.78 17.028% * 0.6531% (0.96 0.02 0.02) = 0.457% kept HG12 ILE 68 - QD TYR 83 9.06 +/- 0.86 2.435% * 0.8829% (0.30 0.09 0.02) = 0.088% QG1 VAL 47 - QD TYR 83 9.19 +/- 1.05 2.204% * 0.6473% (0.96 0.02 0.02) = 0.059% QG2 VAL 87 - QD TYR 83 10.99 +/- 1.19 1.434% * 0.6303% (0.93 0.02 0.02) = 0.037% HG3 LYS+ 117 - QD TYR 83 21.68 +/- 7.95 0.746% * 0.6473% (0.96 0.02 0.02) = 0.020% QG2 VAL 125 - QD TYR 83 22.06 +/- 8.89 1.329% * 0.2228% (0.33 0.02 0.02) = 0.012% HG3 LYS+ 110 - QD TYR 83 21.16 +/- 6.25 0.815% * 0.2451% (0.36 0.02 0.02) = 0.008% Distance limit 3.82 A violated in 0 structures by 0.02 A, kept. Peak 553 (0.46, 7.06, 133.69 ppm): 2 chemical-shift based assignments, quality = 0.96, support = 1.99, residual support = 21.4: * T QD2 LEU 74 - QD TYR 83 4.04 +/- 1.57 53.954% * 99.4755% (0.96 10.00 2.00 21.52) = 99.552% kept T QD2 LEU 43 - QD TYR 83 3.99 +/- 0.81 46.046% * 0.5245% (0.51 10.00 0.02 0.02) = 0.448% kept Distance limit 4.08 A violated in 0 structures by 0.02 A, kept. Peak 554 (-0.05, 7.06, 133.69 ppm): 1 chemical-shift based assignment, quality = 0.585, support = 2.3, residual support = 21.5: * T QD1 LEU 74 - QD TYR 83 3.57 +/- 0.82 100.000% *100.0000% (0.58 10.00 2.30 21.52) = 100.000% kept Distance limit 4.00 A violated in 1 structures by 0.15 A, kept. Peak 555 (7.20, 7.20, 125.23 ppm): 1 diagonal assignment: * HH2 TRP 51 - HH2 TRP 51 (1.00) kept Peak 556 (6.75, 7.33, 114.77 ppm): 4 chemical-shift based assignments, quality = 0.979, support = 1.89, residual support = 100.3: * O HZ3 TRP 51 - HZ2 TRP 51 4.30 +/- 0.00 79.010% * 99.9014% (0.98 10.0 1.89 100.27) = 99.995% kept HZ3 TRP 51 - HN ILE 48 7.92 +/- 1.05 15.596% * 0.0145% (0.13 1.0 0.02 0.02) = 0.003% QE TYR 83 - HZ2 TRP 51 15.34 +/- 1.47 1.935% * 0.0739% (0.69 1.0 0.02 0.02) = 0.002% QE TYR 83 - HN ILE 48 12.35 +/- 0.74 3.460% * 0.0102% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.14 A, kept. Peak 557 (1.63, 7.19, 125.29 ppm): 10 chemical-shift based assignments, quality = 0.9, support = 1.46, residual support = 34.0: * HG LEU 23 - HH2 TRP 51 4.22 +/- 1.21 39.082% * 32.7940% (0.95 1.50 56.89) = 52.799% kept HG12 ILE 101 - HH2 TRP 51 5.01 +/- 0.98 27.227% * 32.6457% (0.95 1.49 9.24) = 36.617% kept HG2 ARG+ 22 - HH2 TRP 51 7.24 +/- 1.34 15.008% * 10.0933% (0.50 0.88 0.02) = 6.240% kept HB3 PRO 52 - HH2 TRP 51 9.29 +/- 1.28 4.281% * 16.9952% (0.32 2.27 20.36) = 2.998% kept HB VAL 122 - HH2 TRP 51 19.58 +/- 6.98 4.983% * 5.9261% (0.94 0.27 0.02) = 1.216% kept HB ILE 68 - HH2 TRP 51 10.34 +/- 1.42 3.954% * 0.4343% (0.94 0.02 0.02) = 0.071% HG LEU 43 - HH2 TRP 51 12.50 +/- 1.09 1.688% * 0.4343% (0.94 0.02 0.02) = 0.030% HG2 LYS+ 110 - HH2 TRP 51 14.67 +/- 3.82 1.824% * 0.2133% (0.46 0.02 0.02) = 0.016% HD3 LYS+ 32 - HH2 TRP 51 13.73 +/- 2.50 1.564% * 0.0976% (0.21 0.02 0.02) = 0.006% HG3 LYS+ 78 - HH2 TRP 51 20.35 +/- 1.93 0.389% * 0.3660% (0.79 0.02 0.02) = 0.006% Distance limit 3.81 A violated in 0 structures by 0.17 A, kept. Peak 558 (1.00, 7.19, 125.29 ppm): 1 chemical-shift based assignment, quality = 0.877, support = 0.858, residual support = 5.15: T QG1 VAL 99 - HH2 TRP 51 3.16 +/- 0.72 100.000% *100.0000% (0.88 10.00 0.86 5.15) = 100.000% kept Distance limit 3.91 A violated in 0 structures by 0.03 A, kept. Peak 560 (7.11, 7.32, 133.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 561 (0.01, 7.34, 131.43 ppm): 1 chemical-shift based assignment, quality = 0.849, support = 4.41, residual support = 77.7: * T QG2 ILE 19 - QE PHE 34 3.61 +/- 0.60 100.000% *100.0000% (0.85 10.00 4.41 77.72) = 100.000% kept Distance limit 3.94 A violated in 0 structures by 0.07 A, kept. Peak 562 (-0.11, 7.34, 131.43 ppm): 1 chemical-shift based assignment, quality = 0.849, support = 5.19, residual support = 26.9: * T QD1 LEU 43 - QE PHE 34 2.00 +/- 0.34 100.000% *100.0000% (0.85 10.00 5.19 26.95) = 100.000% kept Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 563 (0.01, 7.32, 133.42 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 4.85, residual support = 77.7: * T QG2 ILE 19 - QD PHE 34 3.71 +/- 0.50 100.000% *100.0000% (0.87 10.00 4.85 77.72) = 100.000% kept Distance limit 4.19 A violated in 0 structures by 0.04 A, kept. Peak 564 (-0.12, 7.32, 133.42 ppm): 1 chemical-shift based assignment, quality = 0.411, support = 4.42, residual support = 26.9: * T QD1 LEU 43 - QD PHE 34 1.97 +/- 0.28 100.000% *100.0000% (0.41 10.00 4.42 26.95) = 100.000% kept Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 565 (3.16, 7.34, 131.42 ppm): 3 chemical-shift based assignments, quality = 0.922, support = 2.78, residual support = 49.5: * T HB3 PHE 34 - QE PHE 34 4.50 +/- 0.03 85.592% * 99.2284% (0.92 10.00 2.78 49.49) = 99.918% kept T HD3 ARG+ 84 - QE PHE 34 10.20 +/- 1.46 9.329% * 0.7205% (0.67 10.00 0.02 0.02) = 0.079% HB3 HIS+ 98 - QE PHE 34 11.89 +/- 1.08 5.079% * 0.0511% (0.47 1.00 0.02 0.02) = 0.003% Distance limit 4.20 A violated in 0 structures by 0.30 A, kept. Peak 566 (2.61, 7.34, 131.42 ppm): 6 chemical-shift based assignments, quality = 0.874, support = 2.8, residual support = 48.6: * T HB2 PHE 34 - QE PHE 34 4.51 +/- 0.04 68.817% * 87.5657% (0.87 10.00 2.81 49.49) = 98.201% kept HE3 LYS+ 20 - QE PHE 34 9.53 +/- 1.42 8.788% * 11.0687% (0.92 1.00 2.40 0.42) = 1.585% kept HB3 PRO 35 - QE PHE 34 8.53 +/- 0.50 10.592% * 1.1889% (0.13 1.00 1.80 2.29) = 0.205% kept HB2 ASP- 25 - QE PHE 34 13.62 +/- 1.65 2.956% * 0.0847% (0.85 1.00 0.02 0.02) = 0.004% HG2 MET 118 - QE PHE 34 21.34 +/- 6.48 2.663% * 0.0782% (0.78 1.00 0.02 0.02) = 0.003% HG2 PRO 112 - QE PHE 34 15.74 +/- 5.62 6.184% * 0.0139% (0.14 1.00 0.02 0.02) = 0.001% Distance limit 4.10 A violated in 0 structures by 0.38 A, kept. Peak 567 (2.80, 7.34, 131.42 ppm): 6 chemical-shift based assignments, quality = 0.966, support = 2.3, residual support = 33.3: * T HE3 LYS+ 32 - QE PHE 34 3.72 +/- 0.59 87.875% * 98.8543% (0.97 10.00 2.30 33.33) = 99.968% kept T HE3 LYS+ 111 - QE PHE 34 18.55 +/- 5.27 2.335% * 0.8945% (0.87 10.00 0.02 0.02) = 0.024% HA2 GLY 58 - QE PHE 34 12.12 +/- 2.04 3.720% * 0.0995% (0.97 1.00 0.02 0.02) = 0.004% HB3 ASN 89 - QE PHE 34 12.89 +/- 1.88 2.806% * 0.0762% (0.75 1.00 0.02 0.02) = 0.002% HB2 ASN 119 - QE PHE 34 20.65 +/- 7.53 1.601% * 0.0447% (0.44 1.00 0.02 0.02) = 0.001% HB3 ASN 119 - QE PHE 34 20.21 +/- 7.57 1.663% * 0.0308% (0.30 1.00 0.02 0.02) = 0.001% Distance limit 4.31 A violated in 0 structures by 0.02 A, kept. Peak 569 (1.32, 7.35, 131.45 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 1.44, residual support = 3.79: T QG2 THR 46 - QE PHE 34 2.15 +/- 0.46 90.597% * 98.1834% (0.76 10.00 1.44 3.79) = 99.977% kept HB2 ARG+ 22 - QE PHE 34 11.50 +/- 1.04 1.075% * 1.7375% (0.78 1.00 0.25 0.02) = 0.021% HB2 LYS+ 55 - QE PHE 34 11.98 +/- 2.48 7.997% * 0.0252% (0.14 1.00 0.02 0.02) = 0.002% QB ALA 103 - QE PHE 34 16.09 +/- 1.64 0.331% * 0.0539% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 570 (1.32, 7.04, 130.39 ppm): 4 chemical-shift based assignments, quality = 0.927, support = 3.47, residual support = 9.32: * T QG2 THR 46 - QE PHE 21 3.40 +/- 0.48 79.189% * 87.5956% (0.93 10.00 3.48 9.19) = 98.680% kept HB2 ARG+ 22 - QE PHE 21 7.94 +/- 0.73 7.492% * 12.3534% (0.95 1.00 2.76 19.07) = 1.317% kept HB2 LYS+ 55 - QE PHE 21 10.78 +/- 2.71 11.578% * 0.0162% (0.17 1.00 0.02 0.02) = 0.003% QB ALA 103 - QE PHE 21 12.94 +/- 0.91 1.741% * 0.0348% (0.37 1.00 0.02 0.02) = 0.001% Distance limit 3.94 A violated in 0 structures by 0.02 A, kept. Peak 571 (1.63, 7.04, 130.39 ppm): 11 chemical-shift based assignments, quality = 0.794, support = 2.56, residual support = 38.7: * HG LEU 43 - QE PHE 21 3.96 +/- 1.01 45.896% * 38.9216% (0.82 2.64 46.01) = 78.537% kept HG2 ARG+ 22 - QE PHE 21 8.36 +/- 0.82 7.367% * 41.0088% (0.78 2.90 19.07) = 13.283% kept HB ILE 68 - QE PHE 21 7.74 +/- 0.90 8.603% * 12.0547% (0.82 0.82 0.02) = 4.560% kept HB3 LYS+ 66 - QE PHE 21 7.73 +/- 1.70 12.147% * 5.5666% (0.15 2.04 0.17) = 2.973% kept HG LEU 23 - QE PHE 21 7.71 +/- 0.56 8.096% * 1.4064% (0.90 0.09 3.52) = 0.501% kept HG12 ILE 101 - QE PHE 21 9.02 +/- 1.09 6.248% * 0.3063% (0.85 0.02 0.02) = 0.084% HG3 LYS+ 78 - QE PHE 21 12.49 +/- 1.20 1.999% * 0.1999% (0.55 0.02 0.02) = 0.018% HG3 ARG+ 84 - QE PHE 21 9.86 +/- 0.75 3.885% * 0.0982% (0.27 0.02 0.02) = 0.017% HB VAL 122 - QE PHE 21 19.77 +/- 6.72 1.122% * 0.2950% (0.82 0.02 0.02) = 0.015% HG2 LYS+ 110 - QE PHE 21 16.46 +/- 4.44 2.048% * 0.0881% (0.24 0.02 0.02) = 0.008% HB3 PRO 52 - QE PHE 21 11.51 +/- 0.65 2.588% * 0.0545% (0.15 0.02 0.02) = 0.006% Distance limit 4.00 A violated in 0 structures by 0.29 A, kept. Peak 572 (0.10, 7.04, 130.39 ppm): 1 chemical-shift based assignment, quality = 0.634, support = 4.51, residual support = 31.2: * T QG2 VAL 47 - QE PHE 21 2.47 +/- 0.64 100.000% *100.0000% (0.63 10.00 4.51 31.25) = 100.000% kept Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 575 (0.01, 7.04, 130.39 ppm): 1 chemical-shift based assignment, quality = 0.749, support = 1.35, residual support = 11.2: * T QG2 ILE 19 - QE PHE 21 2.75 +/- 0.67 100.000% *100.0000% (0.75 10.00 1.35 11.18) = 100.000% kept Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 576 (5.26, 6.88, 131.83 ppm): 1 chemical-shift based assignment, quality = 0.895, support = 4.43, residual support = 53.4: * HA PHE 21 - QD PHE 21 2.55 +/- 0.50 100.000% *100.0000% (0.90 4.43 53.42) = 100.000% kept Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 577 (7.05, 7.34, 131.44 ppm): 2 chemical-shift based assignments, quality = 0.785, support = 0.977, residual support = 1.58: * T QE PHE 21 - QE PHE 34 2.68 +/- 0.88 90.411% * 99.7588% (0.78 10.00 0.98 1.58) = 99.974% kept QD TYR 83 - QE PHE 34 7.93 +/- 1.27 9.589% * 0.2412% (0.93 1.00 0.02 0.02) = 0.026% Distance limit 3.64 A violated in 0 structures by 0.08 A, kept. Peak 578 (-0.13, 7.04, 130.39 ppm): 1 chemical-shift based assignment, quality = 0.273, support = 5.08, residual support = 46.0: * T QD1 LEU 43 - QE PHE 21 2.56 +/- 0.29 100.000% *100.0000% (0.27 10.00 5.08 46.01) = 100.000% kept Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 579 (0.83, 7.04, 130.39 ppm): 8 chemical-shift based assignments, quality = 0.553, support = 2.38, residual support = 11.4: * T QD2 LEU 67 - QE PHE 21 2.63 +/- 0.60 49.238% * 82.3918% (0.52 10.00 2.47 11.60) = 89.853% kept QD2 LEU 17 - QE PHE 21 3.48 +/- 1.45 35.444% * 11.5769% (0.88 1.00 1.65 4.79) = 9.088% kept QD1 ILE 29 - QE PHE 21 5.16 +/- 0.44 8.652% * 5.4211% (0.90 1.00 0.75 53.48) = 1.039% kept QG1 VAL 94 - QE PHE 21 6.60 +/- 0.97 3.609% * 0.1563% (0.98 1.00 0.02 0.02) = 0.012% QG1 VAL 13 - QE PHE 21 13.37 +/- 2.25 0.772% * 0.1446% (0.90 1.00 0.02 0.02) = 0.002% QG2 VAL 13 - QE PHE 21 12.32 +/- 2.38 1.112% * 0.0702% (0.44 1.00 0.02 0.02) = 0.002% QD2 LEU 90 - QE PHE 21 12.44 +/- 2.01 0.602% * 0.1254% (0.78 1.00 0.02 0.02) = 0.002% HG2 LYS+ 117 - QE PHE 21 17.74 +/- 6.18 0.572% * 0.1137% (0.71 1.00 0.02 0.02) = 0.001% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 580 (1.15, 7.04, 130.39 ppm): 7 chemical-shift based assignments, quality = 0.343, support = 4.75, residual support = 45.3: HB2 LEU 43 - QE PHE 21 3.18 +/- 0.21 80.994% * 76.0722% (0.33 4.81 46.01) = 98.468% kept QB ALA 33 - QE PHE 21 8.98 +/- 0.78 4.064% * 21.8275% (0.98 0.47 0.02) = 1.418% kept HG3 LYS+ 32 - QE PHE 21 8.24 +/- 1.15 6.226% * 0.6365% (0.67 0.02 0.02) = 0.063% HG3 PRO 59 - QE PHE 21 9.95 +/- 1.43 3.359% * 0.5246% (0.55 0.02 0.02) = 0.028% HD3 LYS+ 111 - QE PHE 21 16.09 +/- 4.10 1.030% * 0.5246% (0.55 0.02 0.02) = 0.009% QG2 THR 61 - QE PHE 21 10.31 +/- 0.98 2.547% * 0.1834% (0.19 0.02 0.02) = 0.007% QG2 THR 106 - QE PHE 21 13.50 +/- 2.91 1.780% * 0.2311% (0.24 0.02 0.02) = 0.007% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 581 (0.91, 6.88, 131.84 ppm): 13 chemical-shift based assignments, quality = 0.637, support = 2.72, residual support = 20.2: QG1 VAL 47 - QD PHE 21 2.56 +/- 0.55 38.869% * 37.6318% (0.69 2.91 31.25) = 52.517% kept QD1 LEU 17 - QD PHE 21 3.67 +/- 2.12 31.042% * 21.8534% (0.41 2.82 4.79) = 24.357% kept * QD1 LEU 67 - QD PHE 21 4.45 +/- 1.42 19.940% * 31.7119% (0.76 2.20 11.60) = 22.704% kept HG12 ILE 68 - QD PHE 21 8.04 +/- 1.07 1.472% * 6.9259% (0.73 0.51 0.02) = 0.366% kept QG2 VAL 80 - QD PHE 21 8.81 +/- 0.63 1.124% * 0.3378% (0.90 0.02 0.02) = 0.014% QG2 VAL 40 - QD PHE 21 7.88 +/- 0.72 1.486% * 0.2285% (0.61 0.02 0.02) = 0.012% QG1 VAL 80 - QD PHE 21 7.24 +/- 0.69 2.080% * 0.1047% (0.28 0.02 0.02) = 0.008% HG3 LYS+ 110 - QD PHE 21 15.31 +/- 4.44 0.533% * 0.3016% (0.80 0.02 0.02) = 0.006% QG2 VAL 87 - QD PHE 21 10.90 +/- 1.69 0.576% * 0.2285% (0.61 0.02 0.02) = 0.005% HG3 LYS+ 117 - QD PHE 21 17.24 +/- 5.66 0.346% * 0.3146% (0.84 0.02 0.02) = 0.004% QG2 VAL 62 - QD PHE 21 8.49 +/- 1.73 1.642% * 0.0510% (0.14 0.02 0.02) = 0.003% QG2 VAL 105 - QD PHE 21 12.39 +/- 1.87 0.435% * 0.1689% (0.45 0.02 0.02) = 0.003% QG1 VAL 105 - QD PHE 21 12.15 +/- 1.71 0.455% * 0.1414% (0.38 0.02 0.02) = 0.002% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 582 (-0.12, 6.85, 129.44 ppm): 1 chemical-shift based assignment, quality = 0.403, support = 3.87, residual support = 46.0: * T QD1 LEU 43 - HZ PHE 21 2.83 +/- 0.56 100.000% *100.0000% (0.40 10.00 3.87 46.01) = 100.000% kept Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 583 (0.12, 6.88, 131.84 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.39, residual support = 31.2: * T QG2 VAL 47 - QD PHE 21 3.67 +/- 0.57 100.000% *100.0000% (1.00 10.00 4.39 31.25) = 100.000% kept Distance limit 4.03 A violated in 0 structures by 0.08 A, kept. Peak 584 (0.01, 6.88, 131.84 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 2.96, residual support = 11.2: * T QG2 ILE 19 - QD PHE 21 3.43 +/- 0.73 100.000% *100.0000% (0.87 10.00 2.96 11.18) = 100.000% kept Distance limit 4.39 A violated in 0 structures by 0.03 A, kept. Peak 585 (0.81, 6.88, 131.84 ppm): 8 chemical-shift based assignments, quality = 0.844, support = 2.05, residual support = 19.9: * T QD2 LEU 67 - QD PHE 21 4.19 +/- 0.74 19.479% * 69.2618% (0.97 10.00 2.31 11.60) = 64.247% kept T QD1 ILE 29 - QD PHE 21 3.81 +/- 0.43 19.239% * 24.1321% (0.45 10.00 1.50 53.48) = 22.109% kept QD2 LEU 17 - QD PHE 21 2.79 +/- 1.79 50.135% * 5.6560% (0.92 1.00 1.71 4.79) = 13.503% kept QD1 ILE 100 - QD PHE 21 6.69 +/- 1.32 4.890% * 0.4879% (0.49 1.00 0.28 0.02) = 0.114% kept T QG1 VAL 13 - QD PHE 21 12.31 +/- 2.36 1.022% * 0.3218% (0.45 10.00 0.02 0.02) = 0.016% QG1 VAL 94 - QD PHE 21 6.02 +/- 1.05 3.812% * 0.0521% (0.73 1.00 0.02 0.02) = 0.009% QD2 LEU 90 - QD PHE 21 12.15 +/- 2.09 0.633% * 0.0703% (0.98 1.00 0.02 0.02) = 0.002% HG2 LYS+ 117 - QD PHE 21 17.44 +/- 5.92 0.789% * 0.0179% (0.25 1.00 0.02 0.02) = 0.001% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 586 (7.20, 6.72, 122.11 ppm): 2 chemical-shift based assignments, quality = 0.479, support = 1.95, residual support = 100.3: * O HH2 TRP 51 - HZ3 TRP 51 2.44 +/- 0.00 95.776% * 85.7214% (0.48 10.0 1.93 100.27) = 99.271% kept HN TRP 51 - HZ3 TRP 51 7.09 +/- 0.57 4.224% * 14.2786% (0.37 1.0 4.20 100.27) = 0.729% kept Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 587 (7.34, 6.72, 122.11 ppm): 7 chemical-shift based assignments, quality = 0.463, support = 1.89, residual support = 99.9: * O HZ2 TRP 51 - HZ3 TRP 51 4.30 +/- 0.00 57.441% * 97.7153% (0.46 10.0 1.89 100.27) = 99.621% kept HN VAL 47 - HZ3 TRP 51 7.95 +/- 0.76 9.847% * 1.9512% (0.23 1.0 0.75 10.28) = 0.341% kept HZ PHE 34 - HZ3 TRP 51 8.86 +/- 1.19 8.000% * 0.1032% (0.46 1.0 0.02 0.02) = 0.015% QE PHE 34 - HZ3 TRP 51 8.69 +/- 0.90 7.822% * 0.1032% (0.46 1.0 0.02 0.02) = 0.014% QD PHE 34 - HZ3 TRP 51 10.70 +/- 0.82 3.959% * 0.0605% (0.27 1.0 0.02 0.02) = 0.004% HE22 GLN 102 - HZ3 TRP 51 9.18 +/- 2.18 11.796% * 0.0187% (0.08 1.0 0.02 0.02) = 0.004% HN ARG+ 84 - HZ3 TRP 51 16.21 +/- 1.25 1.136% * 0.0479% (0.22 1.0 0.02 0.02) = 0.001% Distance limit 4.05 A violated in 0 structures by 0.23 A, kept. Peak 588 (7.51, 6.72, 122.11 ppm): 2 chemical-shift based assignments, quality = 0.253, support = 2.97, residual support = 100.3: * O HE3 TRP 51 - HZ3 TRP 51 2.49 +/- 0.00 99.688% * 99.8848% (0.25 10.0 2.97 100.27) = 100.000% kept HN ASP- 82 - HZ3 TRP 51 17.25 +/- 1.04 0.312% * 0.1152% (0.29 1.0 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 589 (1.00, 6.72, 122.11 ppm): 1 chemical-shift based assignment, quality = 0.444, support = 1.24, residual support = 5.15: * T QG1 VAL 99 - HZ3 TRP 51 2.50 +/- 0.42 100.000% *100.0000% (0.44 10.00 1.24 5.15) = 100.000% kept Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 590 (0.89, 6.72, 122.11 ppm): 9 chemical-shift based assignments, quality = 0.33, support = 0.953, residual support = 9.39: * QG1 VAL 47 - HZ3 TRP 51 3.38 +/- 0.68 57.877% * 71.5374% (0.35 0.99 10.28) = 90.873% kept QG2 ILE 100 - HZ3 TRP 51 6.35 +/- 1.44 20.783% * 18.6139% (0.13 0.67 0.57) = 8.491% kept QD1 LEU 67 - HZ3 TRP 51 6.97 +/- 1.72 14.610% * 1.2926% (0.31 0.02 0.02) = 0.414% kept QG1 VAL 80 - HZ3 TRP 51 11.74 +/- 1.03 1.624% * 1.9936% (0.48 0.02 0.02) = 0.071% QG2 VAL 40 - HZ3 TRP 51 11.54 +/- 0.98 1.623% * 1.5999% (0.38 0.02 0.02) = 0.057% QG2 VAL 87 - HZ3 TRP 51 15.07 +/- 2.14 0.923% * 1.5999% (0.38 0.02 0.02) = 0.032% QG2 VAL 125 - HZ3 TRP 51 19.81 +/- 6.89 0.796% * 1.7332% (0.42 0.02 0.02) = 0.030% HG3 LYS+ 117 - HZ3 TRP 51 18.49 +/- 5.41 0.853% * 1.1312% (0.27 0.02 0.02) = 0.021% QD1 LEU 90 - HZ3 TRP 51 16.59 +/- 3.20 0.912% * 0.4982% (0.12 0.02 0.02) = 0.010% Distance limit 3.49 A violated in 0 structures by 0.10 A, kept. Peak 591 (0.59, 6.72, 122.11 ppm): 3 chemical-shift based assignments, quality = 0.431, support = 3.96, residual support = 56.9: * T QD1 LEU 23 - HZ3 TRP 51 1.93 +/- 0.30 97.595% * 99.8900% (0.43 10.00 3.96 56.89) = 99.999% kept QG2 VAL 122 - HZ3 TRP 51 16.59 +/- 5.94 0.803% * 0.0851% (0.37 1.00 0.02 0.02) = 0.001% QG2 ILE 48 - HZ3 TRP 51 8.41 +/- 1.29 1.601% * 0.0249% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 592 (1.00, 7.19, 125.29 ppm): 1 chemical-shift based assignment, quality = 0.917, support = 0.858, residual support = 5.15: * T QG1 VAL 99 - HH2 TRP 51 3.16 +/- 0.72 100.000% *100.0000% (0.92 10.00 0.86 5.15) = 100.000% kept Distance limit 3.91 A violated in 0 structures by 0.03 A, kept. Peak 593 (0.29, 7.19, 125.29 ppm): 2 chemical-shift based assignments, quality = 0.948, support = 4.79, residual support = 52.1: * T QD2 LEU 23 - HH2 TRP 51 3.25 +/- 0.45 76.639% * 76.9203% (0.95 10.00 5.17 56.89) = 91.621% kept T QG1 VAL 122 - HH2 TRP 51 15.38 +/- 5.81 23.361% * 23.0797% (0.95 10.00 0.60 0.02) = 8.379% kept Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 594 (0.55, 6.72, 122.11 ppm): 2 chemical-shift based assignments, quality = 0.476, support = 1.55, residual support = 9.24: * T QD1 ILE 101 - HZ3 TRP 51 3.55 +/- 0.69 93.745% * 99.9772% (0.48 10.00 1.55 9.24) = 99.998% kept QG2 VAL 122 - HZ3 TRP 51 16.59 +/- 5.94 6.255% * 0.0228% (0.08 1.00 0.02 0.02) = 0.002% Distance limit 3.49 A violated in 1 structures by 0.28 A, kept. Peak 595 (7.60, 6.73, 118.64 ppm): 4 chemical-shift based assignments, quality = 0.577, support = 1.07, residual support = 4.8: HN LYS+ 78 - QE TYR 83 5.42 +/- 0.72 90.217% * 94.1685% (0.58 1.07 4.81) = 99.779% kept HN ASP- 25 - QE TYR 83 17.71 +/- 1.47 3.141% * 2.4226% (0.80 0.02 0.02) = 0.089% HD21 ASN 15 - QE TYR 83 18.13 +/- 1.99 3.208% * 2.2165% (0.73 0.02 0.02) = 0.084% HD21 ASN 57 - QE TYR 83 19.07 +/- 3.06 3.434% * 1.1924% (0.39 0.02 0.02) = 0.048% Distance limit 5.50 A violated in 0 structures by 0.21 A, kept. Peaks: selected : 221 with diagonal assignment : 14 without assignment possibility : 109 with one assignment possibility : 20 with multiple assignment possibilities : 78 with given assignment possibilities : 0 with unique volume contribution : 52 with multiple volume contributions : 46 eliminated by violation filter : 6 Peaks: selected : 221 without assignment : 115 with assignment : 106 with unique assignment : 65 with multiple assignment : 41 with reference assignment : 101 with identical reference assignment : 61 with compatible reference assignment : 37 with incompatible reference assignment : 1 with additional reference assignment : 2 with additional assignment : 7 Atoms with eliminated volume contribution > 2.5: Peak 1 (4.09, 9.49, 134.56 ppm): 8 chemical-shift based assignments, quality = 0.566, support = 2.31, residual support = 15.1: * O HA ALA 70 - HN ALA 70 2.25 +/- 0.05 98.564% * 99.4472% (0.57 10.0 2.31 15.14) = 99.999% kept HA THR 24 - HN ALA 70 17.60 +/- 1.29 0.217% * 0.1621% (0.92 1.0 0.02 0.02) = 0.000% HA LYS+ 63 - HN ALA 70 18.01 +/- 1.60 0.205% * 0.1065% (0.61 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN ALA 70 20.11 +/- 1.16 0.142% * 0.1152% (0.66 1.0 0.02 0.02) = 0.000% HB THR 38 - HN ALA 70 15.43 +/- 2.05 0.361% * 0.0271% (0.15 1.0 0.02 0.02) = 0.000% HA THR 46 - HN ALA 70 17.88 +/- 1.28 0.205% * 0.0438% (0.25 1.0 0.02 0.02) = 0.000% HA VAL 125 - HN ALA 70 31.32 +/-10.45 0.171% * 0.0438% (0.25 1.0 0.02 0.02) = 0.000% HB2 SER 49 - HN ALA 70 20.75 +/- 1.61 0.134% * 0.0542% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 2 (9.49, 9.49, 134.56 ppm): 1 diagonal assignment: * HN ALA 70 - HN ALA 70 (0.98) kept Peak 5 (4.94, 9.50, 134.56 ppm): 4 chemical-shift based assignments, quality = 0.725, support = 0.179, residual support = 0.02: HA HIS+ 98 - HN ALA 70 7.61 +/- 1.56 28.109% * 73.6437% (0.88 0.20 0.02) = 73.335% kept HA MET 97 - HN ALA 70 5.54 +/- 2.21 61.233% * 10.9186% (0.22 0.12 0.02) = 23.685% kept HA ILE 101 - HN ALA 70 14.12 +/- 1.38 8.402% * 8.0189% (0.98 0.02 0.02) = 2.387% kept HA ALA 33 - HN ALA 70 17.56 +/- 2.30 2.256% * 7.4188% (0.90 0.02 0.02) = 0.593% kept Distance limit 4.68 A violated in 5 structures by 0.85 A, kept. Not enough support, support cutoff is 0.27 Peak unassigned. Peak 6 (9.24, 9.25, 131.84 ppm): 1 diagonal assignment: * HN ILE 100 - HN ILE 100 (0.83) kept Peak 7 (4.68, 9.25, 131.84 ppm): 8 chemical-shift based assignments, quality = 0.373, support = 3.27, residual support = 13.5: * O HA VAL 99 - HN ILE 100 2.40 +/- 0.14 96.806% * 99.0982% (0.37 10.0 3.27 13.49) = 99.996% kept HA TYR 83 - HN ILE 100 14.89 +/- 2.00 0.498% * 0.2018% (0.76 1.0 0.02 0.02) = 0.001% HA THR 61 - HN ILE 100 11.35 +/- 1.72 1.181% * 0.0658% (0.25 1.0 0.02 0.02) = 0.001% HA GLN 16 - HN ILE 100 16.58 +/- 1.96 0.442% * 0.1389% (0.52 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN ILE 100 22.42 +/- 3.05 0.154% * 0.2498% (0.94 1.0 0.02 0.02) = 0.000% HA PRO 35 - HN ILE 100 20.45 +/- 1.43 0.172% * 0.1389% (0.52 1.0 0.02 0.02) = 0.000% HA LYS+ 120 - HN ILE 100 23.83 +/- 6.19 0.311% * 0.0658% (0.25 1.0 0.02 0.02) = 0.000% HA THR 39 - HN ILE 100 15.06 +/- 1.67 0.437% * 0.0407% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 8 (0.90, 9.25, 131.84 ppm): 10 chemical-shift based assignments, quality = 0.937, support = 2.36, residual support = 8.82: QD1 LEU 67 - HN ILE 100 5.47 +/- 1.83 26.627% * 88.3388% (1.00 2.54 9.70) = 90.796% kept HG12 ILE 68 - HN ILE 100 6.02 +/- 2.07 27.605% * 7.6231% (0.31 0.71 0.11) = 8.123% kept QG1 VAL 47 - HN ILE 100 5.49 +/- 1.58 28.780% * 0.6898% (0.99 0.02 0.02) = 0.766% kept QG2 VAL 40 - HN ILE 100 10.12 +/- 1.57 4.236% * 0.6716% (0.96 0.02 0.02) = 0.110% kept QG2 VAL 87 - HN ILE 100 17.16 +/- 2.17 2.196% * 0.6716% (0.96 0.02 0.02) = 0.057% QG1 VAL 80 - HN ILE 100 12.14 +/- 1.02 2.739% * 0.4780% (0.68 0.02 0.02) = 0.051% HG3 LYS+ 110 - HN ILE 100 17.01 +/- 5.90 3.801% * 0.2612% (0.37 0.02 0.02) = 0.038% QG2 VAL 80 - HN ILE 100 14.10 +/- 0.76 1.900% * 0.3387% (0.48 0.02 0.02) = 0.025% HG3 LYS+ 117 - HN ILE 100 19.89 +/- 5.45 0.873% * 0.6898% (0.99 0.02 0.02) = 0.023% QG2 VAL 125 - HN ILE 100 21.75 +/- 6.76 1.242% * 0.2374% (0.34 0.02 0.02) = 0.011% Distance limit 4.11 A violated in 3 structures by 0.53 A, kept. Peak 9 (1.64, 9.25, 131.84 ppm): 12 chemical-shift based assignments, quality = 0.29, support = 4.93, residual support = 76.1: * O HB ILE 100 - HN ILE 100 2.79 +/- 0.57 56.093% * 53.1622% (0.25 10.0 5.23 84.11) = 87.869% kept HG12 ILE 101 - HN ILE 100 6.18 +/- 1.20 9.534% * 25.7945% (0.68 1.0 3.52 29.53) = 7.246% kept HB3 LYS+ 66 - HN ILE 100 6.50 +/- 2.88 15.324% * 5.7659% (0.28 1.0 1.95 3.52) = 2.604% kept HB ILE 68 - HN ILE 100 6.85 +/- 1.27 5.710% * 11.2401% (0.64 1.0 1.63 0.11) = 1.891% kept HG2 ARG+ 22 - HN ILE 100 7.57 +/- 0.70 3.597% * 3.3567% (0.94 1.0 0.33 0.13) = 0.356% kept HG LEU 23 - HN ILE 100 8.06 +/- 1.37 4.453% * 0.1629% (0.76 1.0 0.02 0.12) = 0.021% HG LEU 43 - HN ILE 100 11.01 +/- 1.73 1.406% * 0.1379% (0.64 1.0 0.02 0.02) = 0.006% HB VAL 122 - HN ILE 100 22.00 +/- 6.85 0.588% * 0.1379% (0.64 1.0 0.02 0.02) = 0.002% HB3 MET 97 - HN ILE 100 9.33 +/- 0.56 1.849% * 0.0373% (0.17 1.0 0.02 0.02) = 0.002% HG3 ARG+ 84 - HN ILE 100 17.10 +/- 0.95 0.319% * 0.0956% (0.45 1.0 0.02 0.02) = 0.001% HG3 LYS+ 78 - HN ILE 100 16.95 +/- 1.96 0.314% * 0.0800% (0.37 1.0 0.02 0.02) = 0.001% HG2 LYS+ 110 - HN ILE 100 17.05 +/- 5.47 0.814% * 0.0289% (0.13 1.0 0.02 0.02) = 0.001% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 10 (1.02, 9.25, 131.84 ppm): 2 chemical-shift based assignments, quality = 0.722, support = 3.53, residual support = 13.5: * QG1 VAL 99 - HN ILE 100 2.68 +/- 0.82 97.669% * 99.5600% (0.72 3.53 13.49) = 99.989% kept HG3 LYS+ 20 - HN ILE 100 11.63 +/- 1.47 2.331% * 0.4400% (0.56 0.02 0.02) = 0.011% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 11 (9.07, 9.25, 131.84 ppm): 2 chemical-shift based assignments, quality = 0.918, support = 1.6, residual support = 3.52: * T HN LYS+ 66 - HN ILE 100 4.98 +/- 3.16 77.857% * 99.8674% (0.92 10.00 1.60 3.52) = 99.962% kept HN GLU- 54 - HN ILE 100 13.97 +/- 2.42 22.143% * 0.1326% (0.98 1.00 0.02 0.02) = 0.038% Distance limit 4.46 A violated in 5 structures by 1.42 A, kept. Peak 12 (4.46, 9.25, 131.84 ppm): 8 chemical-shift based assignments, quality = 0.863, support = 5.73, residual support = 84.1: * O HA ILE 100 - HN ILE 100 2.80 +/- 0.03 90.559% * 98.1547% (0.86 10.0 5.74 84.11) = 99.935% kept HA GLN 102 - HN ILE 100 8.16 +/- 0.32 3.732% * 1.4888% (0.86 1.0 0.30 0.02) = 0.062% HA GLU- 50 - HN ILE 100 13.65 +/- 1.65 1.063% * 0.1045% (0.92 1.0 0.02 0.57) = 0.001% HB THR 24 - HN ILE 100 10.58 +/- 1.83 2.505% * 0.0175% (0.15 1.0 0.02 0.02) = 0.000% HA MET 118 - HN ILE 100 22.19 +/- 4.50 0.266% * 0.0865% (0.76 1.0 0.02 0.02) = 0.000% HA LYS+ 32 - HN ILE 100 18.09 +/- 1.76 0.389% * 0.0551% (0.48 1.0 0.02 0.02) = 0.000% HA LYS+ 111 - HN ILE 100 15.90 +/- 4.81 1.298% * 0.0153% (0.13 1.0 0.02 0.02) = 0.000% HA MET 126 - HN ILE 100 29.42 +/- 8.21 0.188% * 0.0777% (0.68 1.0 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 13 (0.77, 9.25, 131.84 ppm): 4 chemical-shift based assignments, quality = 0.194, support = 4.46, residual support = 75.7: * QD1 ILE 100 - HN ILE 100 2.90 +/- 1.01 72.893% * 69.6156% (0.20 4.72 84.11) = 89.591% kept HG3 LYS+ 66 - HN ILE 100 7.20 +/- 2.66 19.759% * 29.7184% (0.17 2.27 3.52) = 10.367% kept QG2 ILE 48 - HN ILE 100 10.25 +/- 1.96 3.157% * 0.4047% (0.27 0.02 0.02) = 0.023% HG3 LYS+ 44 - HN ILE 100 9.36 +/- 2.23 4.191% * 0.2613% (0.17 0.02 0.02) = 0.019% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 14 (9.28, 9.28, 130.07 ppm): 1 diagonal assignment: * HN LEU 23 - HN LEU 23 (0.84) kept Peak 15 (5.18, 9.28, 130.07 ppm): 1 chemical-shift based assignment, quality = 0.683, support = 6.91, residual support = 50.9: * O HA ARG+ 22 - HN LEU 23 2.26 +/- 0.04 100.000% *100.0000% (0.68 10.0 6.91 50.95) = 100.000% kept Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 16 (1.62, 9.28, 130.07 ppm): 10 chemical-shift based assignments, quality = 0.828, support = 6.4, residual support = 127.5: * HG LEU 23 - HN LEU 23 3.47 +/- 0.75 47.318% * 61.7870% (0.92 6.61 152.45) = 77.616% kept HG2 ARG+ 22 - HN LEU 23 4.75 +/- 0.68 25.002% * 27.0459% (0.39 6.79 50.95) = 17.952% kept HG12 ILE 101 - HN LEU 23 5.84 +/- 1.03 16.315% * 10.1446% (0.95 1.06 0.13) = 4.394% kept HB3 PRO 52 - HN LEU 23 10.00 +/- 2.14 4.656% * 0.0868% (0.43 0.02 7.41) = 0.011% HB ILE 68 - HN LEU 23 11.03 +/- 1.35 1.762% * 0.1932% (0.95 0.02 0.02) = 0.009% HB VAL 122 - HN LEU 23 20.86 +/- 6.75 1.329% * 0.1932% (0.95 0.02 0.02) = 0.007% HG2 LYS+ 110 - HN LEU 23 15.85 +/- 3.83 1.533% * 0.1175% (0.58 0.02 0.02) = 0.005% HG LEU 43 - HN LEU 23 13.80 +/- 1.20 0.858% * 0.1932% (0.95 0.02 0.02) = 0.004% HD3 LYS+ 32 - HN LEU 23 13.85 +/- 1.99 0.966% * 0.0598% (0.30 0.02 0.02) = 0.002% HG3 LYS+ 78 - HN LEU 23 20.93 +/- 1.64 0.261% * 0.1788% (0.88 0.02 0.02) = 0.001% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 17 (1.92, 9.28, 130.07 ppm): 15 chemical-shift based assignments, quality = 0.94, support = 7.03, residual support = 150.4: * O HB2 LEU 23 - HN LEU 23 3.51 +/- 0.50 54.970% * 92.0371% (0.94 10.0 7.11 152.45) = 98.536% kept HB ILE 29 - HN LEU 23 6.82 +/- 0.80 9.892% * 7.4312% (0.89 1.0 1.71 13.33) = 1.432% kept HB2 GLU- 10 - HN LEU 23 14.26 +/- 5.66 9.849% * 0.0595% (0.61 1.0 0.02 0.02) = 0.011% HB3 GLN 102 - HN LEU 23 10.31 +/- 2.14 6.338% * 0.0668% (0.68 1.0 0.02 0.70) = 0.008% HB2 PRO 112 - HN LEU 23 14.21 +/- 4.93 2.068% * 0.0702% (0.72 1.0 0.02 0.02) = 0.003% HB2 PRO 116 - HN LEU 23 19.58 +/- 6.00 2.253% * 0.0595% (0.61 1.0 0.02 0.02) = 0.003% HB3 LYS+ 55 - HN LEU 23 10.00 +/- 2.90 4.878% * 0.0182% (0.19 1.0 0.02 0.02) = 0.002% HB3 ARG+ 53 - HN LEU 23 12.80 +/- 2.05 1.920% * 0.0413% (0.42 1.0 0.02 0.02) = 0.002% HG2 PRO 112 - HN LEU 23 13.29 +/- 4.51 1.926% * 0.0293% (0.30 1.0 0.02 0.02) = 0.001% HD3 LYS+ 63 - HN LEU 23 18.80 +/- 2.51 0.600% * 0.0825% (0.84 1.0 0.02 0.02) = 0.001% HG3 PRO 31 - HN LEU 23 12.42 +/- 1.56 1.654% * 0.0161% (0.16 1.0 0.02 0.02) = 0.001% HB3 GLN 16 - HN LEU 23 12.06 +/- 2.53 1.813% * 0.0142% (0.15 1.0 0.02 0.02) = 0.001% HB3 CYS 123 - HN LEU 23 23.74 +/- 7.28 0.688% * 0.0284% (0.29 1.0 0.02 0.02) = 0.000% HB2 GLU- 75 - HN LEU 23 19.80 +/- 1.71 0.389% * 0.0314% (0.32 1.0 0.02 0.02) = 0.000% HG2 GLU- 18 - HN LEU 23 15.01 +/- 0.80 0.762% * 0.0142% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 18 (0.27, 9.28, 130.07 ppm): 2 chemical-shift based assignments, quality = 0.321, support = 7.06, residual support = 152.4: * QD2 LEU 23 - HN LEU 23 4.08 +/- 0.59 91.491% * 99.7698% (0.32 7.07 152.45) = 99.979% kept QG1 VAL 122 - HN LEU 23 16.61 +/- 5.49 8.509% * 0.2302% (0.26 0.02 0.02) = 0.021% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 19 (3.28, 9.29, 130.07 ppm): 4 chemical-shift based assignments, quality = 0.921, support = 6.03, residual support = 50.1: HD3 ARG+ 22 - HN LEU 23 3.64 +/- 0.87 79.415% * 91.0106% (0.92 6.14 50.95) = 98.056% kept HD2 PRO 52 - HN LEU 23 8.34 +/- 2.18 17.017% * 8.3560% (0.87 0.60 7.41) = 1.929% kept HD3 ARG+ 53 - HN LEU 23 14.14 +/- 2.28 2.775% * 0.3149% (0.98 0.02 0.02) = 0.012% HE3 LYS+ 63 - HN LEU 23 20.03 +/- 2.44 0.794% * 0.3185% (0.99 0.02 0.02) = 0.003% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 20 (1.43, 9.28, 130.07 ppm): 14 chemical-shift based assignments, quality = 0.94, support = 6.25, residual support = 50.4: * HG3 ARG+ 22 - HN LEU 23 4.79 +/- 0.77 44.189% * 95.1364% (0.95 6.31 50.95) = 98.916% kept HG13 ILE 100 - HN LEU 23 9.90 +/- 2.49 15.797% * 2.3927% (0.27 0.57 0.12) = 0.889% kept HG3 LYS+ 55 - HN LEU 23 10.73 +/- 3.12 7.459% * 0.3014% (0.95 0.02 0.02) = 0.053% QB ALA 91 - HN LEU 23 16.20 +/- 2.47 4.682% * 0.2934% (0.92 0.02 0.02) = 0.032% HD3 LYS+ 113 - HN LEU 23 17.65 +/- 5.06 4.317% * 0.3034% (0.95 0.02 0.02) = 0.031% HG3 LYS+ 113 - HN LEU 23 16.99 +/- 5.00 2.304% * 0.2934% (0.92 0.02 0.02) = 0.016% QG2 THR 38 - HN LEU 23 13.71 +/- 0.49 2.097% * 0.3014% (0.95 0.02 0.02) = 0.015% QB ALA 93 - HN LEU 23 14.12 +/- 2.85 6.871% * 0.0845% (0.27 0.02 0.02) = 0.014% HG LEU 67 - HN LEU 23 11.71 +/- 1.64 4.076% * 0.0938% (0.30 0.02 0.02) = 0.009% HD3 LYS+ 44 - HN LEU 23 16.45 +/- 1.31 1.319% * 0.2727% (0.86 0.02 0.02) = 0.008% HG LEU 90 - HN LEU 23 18.96 +/- 3.64 1.112% * 0.2435% (0.77 0.02 0.02) = 0.006% HG2 PRO 59 - HN LEU 23 12.19 +/- 2.16 3.322% * 0.0677% (0.21 0.02 0.02) = 0.005% HG3 LYS+ 60 - HN LEU 23 15.68 +/- 2.07 1.717% * 0.0677% (0.21 0.02 0.02) = 0.003% QB ALA 37 - HN LEU 23 19.56 +/- 0.70 0.739% * 0.1480% (0.47 0.02 0.02) = 0.003% Distance limit 5.02 A violated in 0 structures by 0.15 A, kept. Peak 21 (1.74, 9.28, 130.07 ppm): 7 chemical-shift based assignments, quality = 0.938, support = 6.99, residual support = 152.4: * O HB3 LEU 23 - HN LEU 23 3.21 +/- 0.57 88.167% * 99.6179% (0.94 10.0 6.99 152.45) = 99.992% kept HB2 LEU 17 - HN LEU 23 11.60 +/- 1.34 2.523% * 0.0834% (0.79 1.0 0.02 0.02) = 0.002% HD3 PRO 59 - HN LEU 23 11.31 +/- 1.57 2.297% * 0.0686% (0.65 1.0 0.02 0.02) = 0.002% HB2 LYS+ 117 - HN LEU 23 19.93 +/- 6.23 1.433% * 0.0990% (0.93 1.0 0.02 0.02) = 0.002% HB ILE 48 - HN LEU 23 14.62 +/- 0.90 1.138% * 0.0979% (0.92 1.0 0.02 0.02) = 0.001% HB2 GLN 16 - HN LEU 23 11.39 +/- 2.18 3.412% * 0.0198% (0.19 1.0 0.02 0.02) = 0.001% HB3 GLU- 18 - HN LEU 23 15.05 +/- 0.88 1.031% * 0.0135% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 22 (9.07, 9.08, 129.85 ppm): 1 diagonal assignment: * HN LYS+ 66 - HN LYS+ 66 (0.92) kept Peak 23 (4.18, 9.08, 129.85 ppm): 7 chemical-shift based assignments, quality = 0.999, support = 3.39, residual support = 14.2: * O HA VAL 65 - HN LYS+ 66 2.27 +/- 0.07 95.690% * 99.6734% (1.00 10.0 3.39 14.18) = 99.996% kept HA VAL 73 - HN LYS+ 66 8.06 +/- 1.47 2.528% * 0.0988% (0.99 1.0 0.02 0.02) = 0.003% HB3 SER 49 - HN LYS+ 66 13.62 +/- 1.87 0.592% * 0.0884% (0.89 1.0 0.02 0.02) = 0.001% HB THR 106 - HN LYS+ 66 17.17 +/- 3.88 0.447% * 0.0485% (0.49 1.0 0.02 0.02) = 0.000% HA VAL 105 - HN LYS+ 66 15.97 +/- 3.77 0.438% * 0.0485% (0.49 1.0 0.02 0.02) = 0.000% HA ASP- 82 - HN LYS+ 66 17.95 +/- 1.41 0.209% * 0.0249% (0.25 1.0 0.02 0.02) = 0.000% HA VAL 87 - HN LYS+ 66 23.41 +/- 2.07 0.096% * 0.0175% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 24 (0.72, 9.08, 129.85 ppm): 10 chemical-shift based assignments, quality = 0.623, support = 3.65, residual support = 22.3: * HG3 LYS+ 66 - HN LYS+ 66 3.30 +/- 0.98 31.771% * 24.9085% (0.53 3.94 35.93) = 40.306% kept QG2 VAL 65 - HN LYS+ 66 3.76 +/- 0.28 21.282% * 36.4551% (0.80 3.79 14.18) = 39.514% kept QG1 VAL 65 - HN LYS+ 66 4.15 +/- 0.59 16.841% * 15.1882% (0.34 3.70 14.18) = 13.028% kept QG2 ILE 101 - HN LYS+ 66 8.54 +/- 2.65 5.092% * 15.6919% (0.71 1.83 7.91) = 4.070% kept QD1 ILE 68 - HN LYS+ 66 5.33 +/- 1.15 10.568% * 3.2778% (0.87 0.31 0.02) = 1.764% kept HG3 LYS+ 44 - HN LYS+ 66 7.14 +/- 1.50 6.518% * 3.7230% (0.53 0.59 0.02) = 1.236% kept QG1 VAL 40 - HN LYS+ 66 7.85 +/- 1.26 2.973% * 0.2156% (0.90 0.02 0.02) = 0.033% HG LEU 74 - HN LYS+ 66 8.56 +/- 0.94 2.218% * 0.2320% (0.96 0.02 1.25) = 0.026% QG2 ILE 48 - HN LYS+ 66 8.90 +/- 1.72 2.127% * 0.1814% (0.75 0.02 0.02) = 0.020% QG2 THR 96 - HN LYS+ 66 12.42 +/- 1.21 0.609% * 0.1265% (0.53 0.02 0.02) = 0.004% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 25 (1.65, 9.08, 129.85 ppm): 13 chemical-shift based assignments, quality = 0.522, support = 4.63, residual support = 33.7: * O HB3 LYS+ 66 - HN LYS+ 66 2.96 +/- 0.51 55.798% * 81.8518% (0.53 10.0 4.77 35.93) = 93.191% kept HB ILE 100 - HN LYS+ 66 5.69 +/- 3.62 28.443% * 10.8953% (0.49 1.0 2.88 3.52) = 6.323% kept HG12 ILE 101 - HN LYS+ 66 9.52 +/- 2.54 3.493% * 5.8611% (0.41 1.0 1.83 7.91) = 0.418% kept HB ILE 68 - HN LYS+ 66 8.35 +/- 0.80 3.409% * 0.7678% (0.37 1.0 0.26 0.02) = 0.053% HG2 ARG+ 22 - HN LYS+ 66 11.18 +/- 2.53 1.739% * 0.1542% (0.99 1.0 0.02 0.02) = 0.005% HG LEU 23 - HN LYS+ 66 11.04 +/- 2.16 1.728% * 0.0757% (0.49 1.0 0.02 0.02) = 0.003% HG LEU 43 - HN LYS+ 66 10.64 +/- 1.64 1.926% * 0.0584% (0.37 1.0 0.02 0.02) = 0.002% HB3 MET 97 - HN LYS+ 66 11.07 +/- 1.68 1.782% * 0.0584% (0.37 1.0 0.02 0.02) = 0.002% HG3 ARG+ 84 - HN LYS+ 66 17.96 +/- 1.48 0.316% * 0.1130% (0.73 1.0 0.02 0.02) = 0.001% HB VAL 122 - HN LYS+ 66 23.53 +/- 6.35 0.576% * 0.0584% (0.37 1.0 0.02 0.02) = 0.001% HG3 LYS+ 78 - HN LYS+ 66 16.48 +/- 1.55 0.430% * 0.0272% (0.17 1.0 0.02 0.02) = 0.000% HB3 LYS+ 81 - HN LYS+ 66 19.34 +/- 1.21 0.244% * 0.0308% (0.20 1.0 0.02 0.02) = 0.000% HB3 MET 126 - HN LYS+ 66 30.40 +/- 8.39 0.116% * 0.0480% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 26 (1.84, 9.08, 129.85 ppm): 12 chemical-shift based assignments, quality = 0.996, support = 3.28, residual support = 35.7: * O HB2 LYS+ 66 - HN LYS+ 66 3.31 +/- 0.45 65.674% * 97.3978% (1.00 10.0 3.29 35.93) = 99.470% kept HD2 PRO 59 - HN LYS+ 66 8.23 +/- 2.49 15.548% * 2.1136% (0.49 1.0 0.89 0.27) = 0.511% kept HB2 PRO 59 - HN LYS+ 66 8.80 +/- 2.55 7.551% * 0.0814% (0.83 1.0 0.02 0.27) = 0.010% HB3 LYS+ 60 - HN LYS+ 66 10.82 +/- 1.61 2.434% * 0.0814% (0.83 1.0 0.02 0.02) = 0.003% HB2 PRO 104 - HN LYS+ 66 15.20 +/- 3.99 1.614% * 0.0744% (0.76 1.0 0.02 0.02) = 0.002% HB3 LYS+ 72 - HN LYS+ 66 12.16 +/- 0.69 1.469% * 0.0780% (0.80 1.0 0.02 0.02) = 0.002% HG3 LYS+ 108 - HN LYS+ 66 17.81 +/- 4.83 1.341% * 0.0332% (0.34 1.0 0.02 0.02) = 0.001% HD3 LYS+ 72 - HN LYS+ 66 13.76 +/- 1.40 1.217% * 0.0217% (0.22 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - HN LYS+ 66 15.42 +/- 5.95 1.645% * 0.0157% (0.16 1.0 0.02 0.02) = 0.000% HB VAL 94 - HN LYS+ 66 18.30 +/- 2.25 0.483% * 0.0512% (0.53 1.0 0.02 0.02) = 0.000% HD3 LYS+ 117 - HN LYS+ 66 21.23 +/- 5.38 0.486% * 0.0366% (0.37 1.0 0.02 0.02) = 0.000% HB2 GLU- 109 - HN LYS+ 66 19.07 +/- 4.15 0.537% * 0.0150% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 27 (4.42, 9.08, 129.85 ppm): 11 chemical-shift based assignments, quality = 0.945, support = 3.7, residual support = 35.9: * O HA LYS+ 66 - HN LYS+ 66 2.91 +/- 0.03 88.900% * 99.4850% (0.94 10.0 3.70 35.93) = 99.995% kept HA PRO 112 - HN LYS+ 66 16.46 +/- 6.50 1.955% * 0.0472% (0.45 1.0 0.02 0.02) = 0.001% HB THR 24 - HN LYS+ 66 14.08 +/- 2.33 0.995% * 0.0878% (0.83 1.0 0.02 0.02) = 0.001% HA ASN 57 - HN LYS+ 66 12.08 +/- 2.51 4.560% * 0.0184% (0.17 1.0 0.02 0.02) = 0.001% HA LYS+ 111 - HN LYS+ 66 17.64 +/- 4.84 0.821% * 0.0912% (0.87 1.0 0.02 0.02) = 0.001% HA PRO 104 - HN LYS+ 66 14.73 +/- 3.53 1.101% * 0.0292% (0.28 1.0 0.02 0.02) = 0.000% HA PRO 116 - HN LYS+ 66 21.37 +/- 5.52 0.391% * 0.0553% (0.53 1.0 0.02 0.02) = 0.000% HA PRO 86 - HN LYS+ 66 20.68 +/- 2.48 0.292% * 0.0638% (0.61 1.0 0.02 0.02) = 0.000% HA HIS+ 14 - HN LYS+ 66 23.23 +/- 2.08 0.190% * 0.0804% (0.76 1.0 0.02 0.02) = 0.000% HA THR 95 - HN LYS+ 66 16.34 +/- 1.64 0.554% * 0.0208% (0.20 1.0 0.02 0.02) = 0.000% HA MET 118 - HN LYS+ 66 23.59 +/- 4.40 0.242% * 0.0208% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 28 (0.54, 9.08, 129.85 ppm): 1 chemical-shift based assignment, quality = 0.448, support = 3.42, residual support = 7.91: QD1 ILE 101 - HN LYS+ 66 6.97 +/- 2.18 100.000% *100.0000% (0.45 3.42 7.91) = 100.000% kept Distance limit 4.74 A violated in 9 structures by 2.27 A, kept. Peak 29 (9.24, 9.08, 129.85 ppm): 1 chemical-shift based assignment, quality = 0.922, support = 1.6, residual support = 3.52: * T HN ILE 100 - HN LYS+ 66 4.98 +/- 3.16 100.000% *100.0000% (0.92 10.00 1.60 3.52) = 100.000% kept Distance limit 4.96 A violated in 5 structures by 1.24 A, kept. Peak 30 (4.17, 8.45, 129.16 ppm): 7 chemical-shift based assignments, quality = 0.764, support = 4.9, residual support = 18.5: * O HA VAL 73 - HN LEU 74 2.22 +/- 0.02 98.105% * 99.4286% (0.76 10.0 4.90 18.46) = 99.998% kept HA VAL 65 - HN LEU 74 10.21 +/- 0.90 1.049% * 0.0894% (0.69 1.0 0.02 0.02) = 0.001% HB THR 106 - HN LEU 74 20.30 +/- 4.11 0.219% * 0.1231% (0.95 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN LEU 74 17.31 +/- 0.99 0.212% * 0.1245% (0.96 1.0 0.02 0.02) = 0.000% HA VAL 105 - HN LEU 74 19.69 +/- 2.39 0.173% * 0.1231% (0.95 1.0 0.02 0.02) = 0.000% HA VAL 87 - HN LEU 74 20.54 +/- 1.26 0.129% * 0.0789% (0.61 1.0 0.02 0.02) = 0.000% HB2 SER 88 - HN LEU 74 22.62 +/- 2.66 0.113% * 0.0324% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 31 (0.91, 8.45, 129.16 ppm): 12 chemical-shift based assignments, quality = 0.78, support = 4.35, residual support = 26.9: QD1 LEU 67 - HN LEU 74 4.14 +/- 1.02 36.708% * 42.5238% (0.87 4.58 29.63) = 54.220% kept QG2 VAL 40 - HN LEU 74 4.85 +/- 0.59 19.983% * 39.4228% (0.73 5.07 38.50) = 27.363% kept HG12 ILE 68 - HN LEU 74 4.57 +/- 1.19 31.225% * 16.9316% (0.61 2.61 1.76) = 18.364% kept QG1 VAL 47 - HN LEU 74 9.18 +/- 0.99 3.141% * 0.1714% (0.80 0.02 0.02) = 0.019% QG2 VAL 80 - HN LEU 74 10.87 +/- 0.66 1.771% * 0.1714% (0.80 0.02 0.02) = 0.011% QG1 VAL 80 - HN LEU 74 9.10 +/- 0.97 3.443% * 0.0803% (0.38 0.02 0.02) = 0.010% QD1 LEU 17 - HN LEU 74 11.88 +/- 1.57 1.356% * 0.0661% (0.31 0.02 0.02) = 0.003% HG3 LYS+ 117 - HN LEU 74 24.42 +/- 6.27 0.384% * 0.1976% (0.92 0.02 0.02) = 0.003% HG3 LYS+ 110 - HN LEU 74 22.11 +/- 6.55 0.512% * 0.1470% (0.69 0.02 0.02) = 0.003% QG2 VAL 87 - HN LEU 74 17.26 +/- 1.74 0.458% * 0.1554% (0.73 0.02 0.02) = 0.002% QG2 VAL 105 - HN LEU 74 17.08 +/- 2.27 0.519% * 0.0730% (0.34 0.02 0.02) = 0.001% QG1 VAL 105 - HN LEU 74 16.73 +/- 1.98 0.501% * 0.0595% (0.28 0.02 0.02) = 0.001% Distance limit 3.64 A violated in 0 structures by 0.02 A, kept. Peak 32 (0.71, 8.45, 129.16 ppm): 12 chemical-shift based assignments, quality = 0.58, support = 4.78, residual support = 120.0: * HG LEU 74 - HN LEU 74 4.10 +/- 0.31 23.355% * 57.1730% (0.73 5.92 187.54) = 61.362% kept QG2 ILE 68 - HN LEU 74 3.89 +/- 0.77 28.248% * 12.9015% (0.41 2.36 1.76) = 16.747% kept QG1 VAL 40 - HN LEU 74 4.71 +/- 0.59 14.897% * 17.0080% (0.31 4.14 38.50) = 11.643% kept QD1 ILE 68 - HN LEU 74 4.48 +/- 0.97 21.532% * 10.1104% (0.28 2.73 1.76) = 10.004% kept QG2 THR 96 - HN LEU 74 9.09 +/- 1.24 2.329% * 1.6608% (1.00 0.13 0.02) = 0.178% kept QG1 VAL 65 - HN LEU 74 9.83 +/- 1.12 1.883% * 0.2457% (0.92 0.02 0.02) = 0.021% QG2 ILE 101 - HN LEU 74 11.45 +/- 1.08 1.077% * 0.2611% (0.98 0.02 0.02) = 0.013% QG2 VAL 65 - HN LEU 74 9.46 +/- 1.42 3.224% * 0.0593% (0.22 0.02 0.02) = 0.009% QD1 ILE 19 - HN LEU 74 10.62 +/- 0.97 1.465% * 0.1295% (0.49 0.02 0.02) = 0.009% QG2 ILE 48 - HN LEU 74 13.86 +/- 1.16 0.586% * 0.2413% (0.91 0.02 0.02) = 0.007% HG12 ILE 19 - HN LEU 74 13.01 +/- 1.15 0.746% * 0.0999% (0.38 0.02 0.02) = 0.003% QG2 VAL 94 - HN LEU 74 13.65 +/- 1.38 0.658% * 0.1094% (0.41 0.02 0.02) = 0.003% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 33 (8.45, 8.45, 129.16 ppm): 1 diagonal assignment: * HN LEU 74 - HN LEU 74 (1.00) kept Peak 35 (0.45, 8.45, 129.16 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 6.17, residual support = 187.5: * QD2 LEU 74 - HN LEU 74 3.39 +/- 0.76 84.127% * 99.9291% (0.80 6.17 187.54) = 99.987% kept QD2 LEU 43 - HN LEU 74 7.04 +/- 1.24 15.873% * 0.0709% (0.18 0.02 0.02) = 0.013% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 37 (4.96, 8.45, 129.16 ppm): 5 chemical-shift based assignments, quality = 0.255, support = 2.44, residual support = 52.0: HA SER 69 - HN LEU 74 4.17 +/- 0.44 67.180% * 55.1968% (0.17 2.84 61.81) = 83.970% kept HA MET 97 - HN LEU 74 7.12 +/- 1.47 19.984% * 29.0784% (0.64 0.41 0.43) = 13.159% kept HA HIS+ 98 - HN LEU 74 8.36 +/- 0.57 9.285% * 13.1217% (0.94 0.13 0.02) = 2.759% kept HA ILE 101 - HN LEU 74 12.94 +/- 1.27 2.537% * 1.5235% (0.68 0.02 0.02) = 0.088% HA ALA 33 - HN LEU 74 17.58 +/- 1.17 1.014% * 1.0796% (0.48 0.02 0.02) = 0.025% Reference assignment not found: HA ILE 68 - HN LEU 74 Distance limit 4.69 A violated in 0 structures by 0.04 A, kept. Peak 38 (8.90, 8.91, 128.65 ppm): 1 diagonal assignment: * HN GLN 102 - HN GLN 102 (0.92) kept Peak 39 (4.92, 8.91, 128.65 ppm): 2 chemical-shift based assignments, quality = 0.174, support = 4.15, residual support = 35.3: * O HA ILE 101 - HN GLN 102 2.24 +/- 0.06 99.855% * 99.8241% (0.17 10.0 4.15 35.27) = 100.000% kept HA ALA 33 - HN GLN 102 20.91 +/- 2.34 0.145% * 0.1759% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 40 (0.70, 8.91, 128.65 ppm): 12 chemical-shift based assignments, quality = 0.966, support = 4.82, residual support = 33.7: * QG2 ILE 101 - HN GLN 102 3.15 +/- 0.58 56.319% * 82.9702% (0.99 4.98 35.27) = 95.548% kept QG2 VAL 65 - HN GLN 102 7.33 +/- 3.93 21.424% * 5.8624% (0.17 2.00 0.97) = 2.568% kept QG1 VAL 65 - HN GLN 102 8.58 +/- 3.77 9.494% * 9.4809% (0.96 0.59 0.97) = 1.841% kept QG2 ILE 48 - HN GLN 102 11.91 +/- 2.41 1.812% * 0.3093% (0.92 0.02 0.02) = 0.011% QD1 ILE 68 - HN GLN 102 8.50 +/- 1.53 4.496% * 0.0747% (0.22 0.02 0.02) = 0.007% QG2 ILE 68 - HN GLN 102 10.71 +/- 1.57 2.008% * 0.1633% (0.48 0.02 0.02) = 0.007% QG2 THR 96 - HN GLN 102 13.36 +/- 1.60 0.918% * 0.3348% (0.99 0.02 0.02) = 0.006% QG2 VAL 94 - HN GLN 102 15.96 +/- 3.14 1.043% * 0.1633% (0.48 0.02 0.02) = 0.003% HG LEU 74 - HN GLN 102 15.12 +/- 1.77 0.669% * 0.2171% (0.64 0.02 0.02) = 0.003% QD1 ILE 19 - HN GLN 102 15.40 +/- 1.45 0.590% * 0.1900% (0.56 0.02 0.02) = 0.002% QG1 VAL 40 - HN GLN 102 14.55 +/- 1.39 0.816% * 0.0837% (0.25 0.02 0.02) = 0.001% HG12 ILE 19 - HN GLN 102 17.37 +/- 1.74 0.411% * 0.1504% (0.45 0.02 0.02) = 0.001% Distance limit 3.86 A violated in 0 structures by 0.02 A, kept. Peak 41 (1.90, 8.91, 128.65 ppm): 12 chemical-shift based assignments, quality = 0.917, support = 4.59, residual support = 34.6: * O HB3 GLN 102 - HN GLN 102 2.67 +/- 0.44 69.982% * 94.4006% (0.92 10.0 4.61 34.82) = 99.387% kept HB2 PRO 112 - HN GLN 102 11.18 +/- 7.16 6.888% * 3.1021% (0.97 1.0 0.62 1.93) = 0.321% kept HG2 PRO 112 - HN GLN 102 10.41 +/- 6.87 9.633% * 1.9353% (0.28 1.0 1.37 1.93) = 0.280% kept HB2 LEU 23 - HN GLN 102 7.87 +/- 1.59 5.376% * 0.0498% (0.48 1.0 0.02 0.70) = 0.004% HB3 ARG+ 53 - HN GLN 102 14.27 +/- 3.35 1.559% * 0.1020% (0.99 1.0 0.02 0.02) = 0.002% HD3 LYS+ 63 - HN GLN 102 14.71 +/- 4.94 2.028% * 0.0782% (0.76 1.0 0.02 0.02) = 0.002% HB3 GLN 16 - HN GLN 102 17.33 +/- 3.48 0.608% * 0.0782% (0.76 1.0 0.02 0.02) = 0.001% HB ILE 29 - HN GLN 102 12.64 +/- 2.01 1.084% * 0.0316% (0.31 1.0 0.02 0.02) = 0.001% HD3 PRO 52 - HN GLN 102 11.88 +/- 2.24 1.857% * 0.0158% (0.15 1.0 0.02 0.02) = 0.000% HB3 CYS 123 - HN GLN 102 23.78 +/- 7.38 0.271% * 0.0967% (0.94 1.0 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN GLN 102 23.40 +/- 7.10 0.514% * 0.0316% (0.31 1.0 0.02 0.02) = 0.000% HG2 GLU- 18 - HN GLN 102 20.66 +/- 2.52 0.199% * 0.0782% (0.76 1.0 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 42 (4.46, 8.91, 128.65 ppm): 8 chemical-shift based assignments, quality = 0.797, support = 4.49, residual support = 34.3: * O HA GLN 102 - HN GLN 102 2.87 +/- 0.05 78.211% * 89.5325% (0.80 10.0 4.52 34.82) = 98.588% kept HA ILE 100 - HN GLN 102 5.82 +/- 0.36 9.881% * 10.1107% (0.80 1.0 2.26 0.02) = 1.407% kept HB THR 24 - HN GLN 102 7.02 +/- 1.62 7.649% * 0.0221% (0.20 1.0 0.02 0.02) = 0.002% HA GLU- 50 - HN GLN 102 15.54 +/- 1.92 0.581% * 0.1079% (0.96 1.0 0.02 0.02) = 0.001% HA LYS+ 111 - HN GLN 102 12.61 +/- 4.97 2.701% * 0.0196% (0.17 1.0 0.02 0.02) = 0.001% HA MET 118 - HN GLN 102 20.59 +/- 5.08 0.494% * 0.0934% (0.83 1.0 0.02 0.02) = 0.001% HA MET 126 - HN GLN 102 28.15 +/- 7.96 0.225% * 0.0678% (0.60 1.0 0.02 0.02) = 0.000% HA LYS+ 32 - HN GLN 102 20.58 +/- 2.61 0.257% * 0.0460% (0.41 1.0 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 43 (0.53, 8.91, 128.65 ppm): 1 chemical-shift based assignment, quality = 0.197, support = 4.72, residual support = 35.3: * QD1 ILE 101 - HN GLN 102 3.62 +/- 1.01 100.000% *100.0000% (0.20 4.72 35.27) = 100.000% kept Distance limit 4.27 A violated in 0 structures by 0.08 A, kept. Peak 44 (2.14, 8.91, 128.65 ppm): 11 chemical-shift based assignments, quality = 0.803, support = 1.21, residual support = 1.55: HG2 PRO 112 - HN GLN 102 10.41 +/- 6.87 30.933% * 67.9891% (0.91 1.37 1.93) = 78.299% kept HG2 PRO 104 - HN GLN 102 6.99 +/- 2.89 30.936% * 9.7028% (0.25 0.72 0.02) = 11.175% kept HB VAL 105 - HN GLN 102 8.29 +/- 1.87 15.484% * 17.0957% (0.56 0.56 0.42) = 9.855% kept HB2 ASP- 28 - HN GLN 102 13.17 +/- 3.57 11.574% * 1.0607% (0.98 0.02 0.02) = 0.457% kept HB VAL 47 - HN GLN 102 12.21 +/- 1.85 2.820% * 0.7433% (0.68 0.02 0.02) = 0.078% HB2 GLU- 56 - HN GLN 102 13.02 +/- 3.89 4.861% * 0.3691% (0.34 0.02 0.02) = 0.067% HG2 GLU- 45 - HN GLN 102 17.74 +/- 2.43 0.872% * 0.8270% (0.76 0.02 0.02) = 0.027% HB3 GLU- 75 - HN GLN 102 20.11 +/- 1.60 0.538% * 0.8075% (0.74 0.02 0.02) = 0.016% HB3 LYS+ 78 - HN GLN 102 22.07 +/- 1.35 0.396% * 0.9039% (0.83 0.02 0.02) = 0.013% HB VAL 87 - HN GLN 102 23.06 +/- 4.20 0.533% * 0.3340% (0.31 0.02 0.02) = 0.007% HB3 LEU 43 - HN GLN 102 15.97 +/- 1.17 1.052% * 0.1670% (0.15 0.02 0.02) = 0.007% Distance limit 4.44 A violated in 0 structures by 0.10 A, kept. Peak 45 (4.18, 8.91, 128.65 ppm): 7 chemical-shift based assignments, quality = 0.832, support = 1.13, residual support = 0.798: * HA VAL 65 - HN GLN 102 9.24 +/- 4.41 34.346% * 65.9370% (0.99 1.21 0.97) = 71.279% kept HA VAL 105 - HN GLN 102 8.23 +/- 1.70 30.372% * 25.8248% (0.44 1.05 0.42) = 24.687% kept HB THR 106 - HN GLN 102 10.67 +/- 2.62 20.200% * 5.7263% (0.44 0.23 0.02) = 3.641% kept HA VAL 73 - HN GLN 102 14.16 +/- 1.92 6.143% * 1.0736% (0.97 0.02 0.02) = 0.208% kept HB3 SER 49 - HN GLN 102 16.85 +/- 2.15 5.255% * 0.9648% (0.87 0.02 0.02) = 0.160% kept HA ASP- 82 - HN GLN 102 22.85 +/- 1.98 1.595% * 0.3045% (0.27 0.02 0.02) = 0.015% HA VAL 87 - HN GLN 102 23.33 +/- 3.42 2.090% * 0.1690% (0.15 0.02 0.02) = 0.011% Distance limit 4.59 A violated in 11 structures by 1.78 A, kept. Peak 49 (8.73, 8.74, 127.82 ppm): 1 diagonal assignment: * HN ILE 101 - HN ILE 101 (0.90) kept Peak 50 (4.46, 8.74, 127.82 ppm): 8 chemical-shift based assignments, quality = 0.866, support = 6.41, residual support = 29.6: * O HA ILE 100 - HN ILE 101 2.30 +/- 0.07 86.805% * 82.8894% (0.87 10.0 6.46 29.53) = 98.125% kept HA GLN 102 - HN ILE 101 5.11 +/- 0.21 8.172% * 16.8096% (0.87 1.0 4.06 35.27) = 1.873% kept HB THR 24 - HN ILE 101 8.27 +/- 1.19 2.516% * 0.0147% (0.15 1.0 0.02 0.02) = 0.001% HA GLU- 50 - HN ILE 101 15.63 +/- 1.38 0.319% * 0.0882% (0.92 1.0 0.02 0.02) = 0.000% HA LYS+ 111 - HN ILE 101 14.17 +/- 5.02 1.728% * 0.0129% (0.14 1.0 0.02 0.02) = 0.000% HA MET 118 - HN ILE 101 21.92 +/- 4.69 0.177% * 0.0730% (0.76 1.0 0.02 0.02) = 0.000% HA MET 126 - HN ILE 101 28.92 +/- 7.90 0.131% * 0.0656% (0.69 1.0 0.02 0.02) = 0.000% HA LYS+ 32 - HN ILE 101 19.73 +/- 1.65 0.151% * 0.0465% (0.49 1.0 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 51 (2.06, 8.74, 127.82 ppm): 12 chemical-shift based assignments, quality = 0.8, support = 7.14, residual support = 175.8: * O HB ILE 101 - HN ILE 101 2.76 +/- 0.46 76.390% * 96.9481% (0.80 10.0 7.14 175.97) = 99.880% kept HG2 PRO 112 - HN ILE 101 12.23 +/- 5.97 3.328% * 2.4496% (0.72 1.0 0.56 0.02) = 0.110% kept HB2 LYS+ 110 - HN ILE 101 14.35 +/- 5.96 9.990% * 0.0240% (0.20 1.0 0.02 0.02) = 0.003% HB3 LYS+ 110 - HN ILE 101 14.46 +/- 5.95 4.610% * 0.0302% (0.25 1.0 0.02 0.02) = 0.002% HB VAL 62 - HN ILE 101 13.42 +/- 3.15 1.013% * 0.1086% (0.90 1.0 0.02 0.02) = 0.001% HD3 LYS+ 110 - HN ILE 101 15.37 +/- 6.13 2.078% * 0.0302% (0.25 1.0 0.02 0.02) = 0.001% HG2 GLN 16 - HN ILE 101 17.85 +/- 2.94 0.898% * 0.0543% (0.45 1.0 0.02 0.02) = 0.001% HB3 GLU- 75 - HN ILE 101 16.60 +/- 1.64 0.449% * 0.1017% (0.84 1.0 0.02 0.02) = 0.001% HB2 GLU- 45 - HN ILE 101 17.15 +/- 2.00 0.497% * 0.0879% (0.73 1.0 0.02 0.02) = 0.001% HB3 LYS+ 120 - HN ILE 101 24.07 +/- 6.89 0.304% * 0.0734% (0.61 1.0 0.02 0.02) = 0.000% HG3 PRO 86 - HN ILE 101 20.51 +/- 2.71 0.272% * 0.0734% (0.61 1.0 0.02 0.02) = 0.000% HB VAL 125 - HN ILE 101 26.10 +/- 7.52 0.170% * 0.0187% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 52 (0.85, 8.74, 127.82 ppm): 7 chemical-shift based assignments, quality = 0.763, support = 5.0, residual support = 29.5: * QG2 ILE 100 - HN ILE 101 3.98 +/- 0.26 85.626% * 98.4829% (0.76 5.00 29.53) = 99.964% kept QD1 ILE 29 - HN ILE 101 9.17 +/- 0.79 7.733% * 0.1591% (0.31 0.02 0.02) = 0.015% QG2 VAL 13 - HN ILE 101 17.95 +/- 3.69 1.633% * 0.4128% (0.80 0.02 0.02) = 0.008% QD1 LEU 90 - HN ILE 101 19.87 +/- 3.38 1.035% * 0.4128% (0.80 0.02 0.02) = 0.005% HG2 LYS+ 117 - HN ILE 101 20.40 +/- 5.52 1.289% * 0.2712% (0.53 0.02 0.02) = 0.004% QG1 VAL 13 - HN ILE 101 19.00 +/- 3.64 1.204% * 0.1591% (0.31 0.02 0.02) = 0.002% QG2 VAL 125 - HN ILE 101 21.24 +/- 6.50 1.479% * 0.1020% (0.20 0.02 0.02) = 0.002% Distance limit 4.01 A violated in 0 structures by 0.09 A, kept. Peak 53 (1.61, 8.74, 127.82 ppm): 10 chemical-shift based assignments, quality = 0.645, support = 5.95, residual support = 175.0: * HG12 ILE 101 - HN ILE 101 3.21 +/- 0.94 67.305% * 94.4826% (0.65 5.98 175.97) = 99.445% kept HG LEU 23 - HN ILE 101 8.23 +/- 1.33 10.161% * 2.6357% (0.57 0.19 0.13) = 0.419% kept HG2 LYS+ 110 - HN ILE 101 15.55 +/- 5.19 7.101% * 0.4785% (0.98 0.02 0.02) = 0.053% HB ILE 68 - HN ILE 101 7.83 +/- 1.30 7.941% * 0.3353% (0.69 0.02 0.02) = 0.042% HB VAL 122 - HN ILE 101 21.37 +/- 6.49 2.710% * 0.3353% (0.69 0.02 0.02) = 0.014% HB3 PRO 52 - HN ILE 101 14.14 +/- 1.74 1.546% * 0.4378% (0.90 0.02 0.02) = 0.011% HG LEU 43 - HN ILE 101 14.03 +/- 1.33 1.361% * 0.3353% (0.69 0.02 0.02) = 0.007% HD3 LYS+ 32 - HN ILE 101 17.63 +/- 2.48 0.728% * 0.3731% (0.76 0.02 0.02) = 0.004% HG3 LYS+ 78 - HN ILE 101 19.18 +/- 1.73 0.563% * 0.4506% (0.92 0.02 0.02) = 0.004% HB3 LYS+ 32 - HN ILE 101 18.60 +/- 2.20 0.585% * 0.1357% (0.28 0.02 0.02) = 0.001% Distance limit 4.17 A violated in 0 structures by 0.05 A, kept. Peak 54 (1.26, 8.74, 127.82 ppm): 4 chemical-shift based assignments, quality = 0.278, support = 5.98, residual support = 175.9: * HG13 ILE 101 - HN ILE 101 3.46 +/- 0.93 94.931% * 98.1205% (0.28 5.98 175.97) = 99.965% kept HB3 LEU 74 - HN ILE 101 12.10 +/- 1.89 3.301% * 0.6206% (0.53 0.02 0.02) = 0.022% HG2 LYS+ 32 - HN ILE 101 17.44 +/- 1.89 1.181% * 0.8565% (0.73 0.02 0.02) = 0.011% HG2 LYS+ 81 - HN ILE 101 21.56 +/- 1.37 0.587% * 0.4024% (0.34 0.02 0.02) = 0.003% Distance limit 4.38 A violated in 0 structures by 0.05 A, kept. Peak 55 (0.71, 8.74, 127.82 ppm): 14 chemical-shift based assignments, quality = 0.872, support = 7.67, residual support = 174.0: * QG2 ILE 101 - HN ILE 101 3.30 +/- 0.62 41.670% * 93.4303% (0.88 7.75 175.97) = 98.835% kept QG2 VAL 65 - HN ILE 101 6.97 +/- 2.94 7.730% * 5.0099% (0.49 0.75 4.44) = 0.983% kept QD1 ILE 68 - HN ILE 101 5.36 +/- 1.57 19.292% * 0.1554% (0.57 0.02 0.02) = 0.076% QG1 VAL 65 - HN ILE 101 8.16 +/- 3.10 13.443% * 0.1776% (0.65 0.02 4.44) = 0.061% QG2 THR 96 - HN ILE 101 10.61 +/- 1.19 1.798% * 0.2293% (0.83 0.02 0.02) = 0.010% QG2 ILE 68 - HN ILE 101 7.45 +/- 1.56 6.593% * 0.0481% (0.17 0.02 0.02) = 0.008% HG LEU 74 - HN ILE 101 11.90 +/- 1.82 1.030% * 0.2649% (0.96 0.02 0.02) = 0.007% QG2 ILE 48 - HN ILE 101 12.28 +/- 2.16 1.021% * 0.2298% (0.84 0.02 0.02) = 0.006% HG3 LYS+ 66 - HN ILE 101 10.08 +/- 2.72 2.702% * 0.0684% (0.25 0.02 7.91) = 0.005% QG1 VAL 40 - HN ILE 101 12.10 +/- 1.32 0.950% * 0.1665% (0.61 0.02 0.02) = 0.004% QG2 VAL 94 - HN ILE 101 14.26 +/- 2.32 1.610% * 0.0481% (0.17 0.02 0.02) = 0.002% HG3 LYS+ 44 - HN ILE 101 12.89 +/- 2.17 0.885% * 0.0684% (0.25 0.02 0.02) = 0.002% QD1 ILE 19 - HN ILE 101 13.54 +/- 0.80 0.761% * 0.0611% (0.22 0.02 0.02) = 0.001% HG12 ILE 19 - HN ILE 101 15.35 +/- 0.88 0.513% * 0.0423% (0.15 0.02 0.02) = 0.001% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 56 (0.54, 8.74, 127.82 ppm): 1 chemical-shift based assignment, quality = 0.486, support = 6.5, residual support = 176.0: * QD1 ILE 101 - HN ILE 101 2.83 +/- 0.71 100.000% *100.0000% (0.49 6.50 175.97) = 100.000% kept Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 57 (4.47, 8.35, 127.86 ppm): 8 chemical-shift based assignments, quality = 0.956, support = 2.44, residual support = 10.2: * O HA GLN 102 - HN ALA 103 2.39 +/- 0.11 95.926% * 99.5622% (0.96 10.0 2.44 10.23) = 99.997% kept HA ILE 100 - HN ALA 103 8.37 +/- 0.25 2.265% * 0.0996% (0.96 1.0 0.02 0.02) = 0.002% HA MET 118 - HN ALA 103 21.41 +/- 6.57 0.900% * 0.0575% (0.55 1.0 0.02 0.02) = 0.001% HA MET 126 - HN ALA 103 29.26 +/- 7.95 0.194% * 0.0881% (0.85 1.0 0.02 0.02) = 0.000% HA GLU- 50 - HN ALA 103 19.46 +/- 2.08 0.208% * 0.0776% (0.75 1.0 0.02 0.02) = 0.000% HA CYS 123 - HN ALA 103 24.84 +/- 6.90 0.330% * 0.0226% (0.22 1.0 0.02 0.02) = 0.000% HA LYS+ 32 - HN ALA 103 24.40 +/- 2.95 0.106% * 0.0698% (0.67 1.0 0.02 0.02) = 0.000% HA SER 77 - HN ALA 103 26.95 +/- 1.98 0.071% * 0.0226% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 58 (1.29, 8.35, 127.86 ppm): 7 chemical-shift based assignments, quality = 0.874, support = 3.06, residual support = 8.9: * O QB ALA 103 - HN ALA 103 2.61 +/- 0.41 91.684% * 96.2826% (0.87 10.0 3.06 8.92) = 99.802% kept HG13 ILE 101 - HN ALA 103 7.89 +/- 0.98 5.028% * 3.4294% (0.71 1.0 0.88 0.02) = 0.195% kept HB2 LYS+ 55 - HN ALA 103 15.01 +/- 3.82 2.186% * 0.1074% (0.97 1.0 0.02 0.02) = 0.003% HB3 LEU 74 - HN ALA 103 18.21 +/- 2.29 0.364% * 0.0481% (0.44 1.0 0.02 0.02) = 0.000% QG2 THR 46 - HN ALA 103 16.86 +/- 1.23 0.426% * 0.0331% (0.30 1.0 0.02 0.02) = 0.000% HG2 LYS+ 81 - HN ALA 103 27.81 +/- 2.05 0.097% * 0.0695% (0.63 1.0 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN ALA 103 22.18 +/- 2.91 0.215% * 0.0298% (0.27 1.0 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 59 (1.89, 8.35, 127.86 ppm): 12 chemical-shift based assignments, quality = 0.436, support = 2.47, residual support = 8.42: * HB3 GLN 102 - HN ALA 103 3.88 +/- 0.21 49.780% * 58.1557% (0.44 2.83 10.23) = 80.125% kept HG2 PRO 112 - HN ALA 103 11.22 +/- 7.57 26.353% * 14.5671% (0.24 1.28 1.15) = 10.625% kept HB2 PRO 112 - HN ALA 103 11.95 +/- 7.68 15.071% * 21.8789% (0.65 0.71 1.15) = 9.126% kept HB3 GLN 16 - HN ALA 103 21.00 +/- 3.63 1.134% * 0.9096% (0.97 0.02 0.02) = 0.029% HB3 ARG+ 53 - HN ALA 103 17.29 +/- 4.02 1.261% * 0.6664% (0.71 0.02 0.02) = 0.023% HG3 LYS+ 120 - HN ALA 103 24.73 +/- 7.37 1.059% * 0.7349% (0.78 0.02 0.02) = 0.022% HD3 PRO 52 - HN ALA 103 15.74 +/- 2.25 0.979% * 0.5196% (0.55 0.02 0.02) = 0.014% HD3 LYS+ 63 - HN ALA 103 16.82 +/- 5.64 1.413% * 0.2552% (0.27 0.02 0.02) = 0.010% HB3 CYS 123 - HN ALA 103 25.14 +/- 7.08 0.446% * 0.7961% (0.85 0.02 0.02) = 0.010% HD2 PRO 59 - HN ALA 103 13.16 +/- 3.56 2.010% * 0.1242% (0.13 0.02 0.02) = 0.007% HG2 GLU- 18 - HN ALA 103 24.35 +/- 2.72 0.265% * 0.9096% (0.97 0.02 0.02) = 0.007% HB3 ARG+ 84 - HN ALA 103 25.26 +/- 2.41 0.228% * 0.4828% (0.51 0.02 0.02) = 0.003% Distance limit 3.96 A violated in 0 structures by 0.02 A, kept. Peak 60 (8.35, 8.35, 127.86 ppm): 1 diagonal assignment: * HN ALA 103 - HN ALA 103 (0.97) kept Peak 61 (4.76, 8.35, 127.86 ppm): 1 chemical-shift based assignment, quality = 0.513, support = 0.02, residual support = 0.02: HA ASN 15 - HN ALA 103 23.68 +/- 4.43 100.000% *100.0000% (0.51 0.02 0.02) = 100.000% kept Distance limit 5.05 A violated in 20 structures by 18.63 A, eliminated. Peak unassigned. Peak 62 (2.14, 8.35, 127.86 ppm): 10 chemical-shift based assignments, quality = 0.724, support = 1.18, residual support = 4.98: HG2 PRO 112 - HN ALA 103 11.22 +/- 7.57 33.699% * 61.8568% (0.90 1.28 1.15) = 66.224% kept HG2 PRO 104 - HN ALA 103 5.44 +/- 1.02 40.150% * 21.7307% (0.37 1.11 14.97) = 27.718% kept HB VAL 105 - HN ALA 103 7.27 +/- 1.37 15.583% * 11.7971% (0.40 0.55 1.13) = 5.840% kept HB2 ASP- 28 - HN ALA 103 16.45 +/- 3.60 4.202% * 0.9384% (0.87 0.02 0.02) = 0.125% kept HB VAL 47 - HN ALA 103 16.15 +/- 2.07 1.202% * 0.8740% (0.81 0.02 0.02) = 0.033% HB2 GLU- 56 - HN ALA 103 15.74 +/- 4.53 2.852% * 0.2330% (0.22 0.02 0.02) = 0.021% HG2 GLU- 45 - HN ALA 103 21.12 +/- 2.92 0.527% * 0.6347% (0.59 0.02 0.02) = 0.011% HB3 GLU- 75 - HN ALA 103 22.57 +/- 1.97 0.445% * 0.7385% (0.69 0.02 0.02) = 0.010% HB3 LYS+ 78 - HN ALA 103 24.79 +/- 1.73 0.321% * 0.9898% (0.92 0.02 0.02) = 0.010% HB VAL 87 - HN ALA 103 25.87 +/- 4.93 1.020% * 0.2071% (0.19 0.02 0.02) = 0.007% Distance limit 4.79 A violated in 0 structures by 0.06 A, kept. Peak 63 (8.90, 8.35, 127.86 ppm): 2 chemical-shift based assignments, quality = 0.956, support = 2.79, residual support = 10.2: * HN GLN 102 - HN ALA 103 4.52 +/- 0.15 99.639% * 99.7515% (0.96 2.79 10.23) = 99.999% kept HN ASP- 36 - HN ALA 103 29.80 +/- 1.84 0.361% * 0.2485% (0.33 0.02 0.02) = 0.001% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 64 (0.20, 8.43, 127.49 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 65 (3.53, 8.43, 127.49 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 66 (8.95, 8.96, 127.54 ppm): 1 diagonal assignment: * HN MET 97 - HN MET 97 (0.76) kept Peak 67 (4.84, 8.96, 127.54 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 2.64, residual support = 8.01: * O HA THR 96 - HN MET 97 2.22 +/- 0.09 97.726% * 99.8747% (0.76 10.0 2.64 8.01) = 99.999% kept HA GLU- 18 - HN MET 97 9.33 +/- 0.84 1.465% * 0.0291% (0.22 1.0 0.02 0.02) = 0.000% HA ASP- 115 - HN MET 97 21.45 +/- 6.64 0.345% * 0.0636% (0.49 1.0 0.02 0.02) = 0.000% HB THR 39 - HN MET 97 13.67 +/- 1.03 0.464% * 0.0326% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 68 (1.66, 8.96, 127.54 ppm): 10 chemical-shift based assignments, quality = 0.8, support = 3.35, residual support = 17.0: * O HB3 MET 97 - HN MET 97 2.76 +/- 0.26 74.286% * 94.2243% (0.80 10.0 3.37 17.14) = 99.052% kept HG2 ARG+ 22 - HN MET 97 6.97 +/- 2.29 12.670% * 5.2296% (0.69 1.0 1.29 0.20) = 0.938% kept HG3 ARG+ 84 - HN MET 97 9.33 +/- 1.19 2.466% * 0.1174% (1.00 1.0 0.02 0.02) = 0.004% HB ILE 100 - HN MET 97 12.33 +/- 0.84 0.931% * 0.1055% (0.90 1.0 0.02 0.02) = 0.001% HB3 LYS+ 66 - HN MET 97 12.72 +/- 1.26 0.891% * 0.1086% (0.92 1.0 0.02 0.02) = 0.001% HG13 ILE 19 - HN MET 97 7.30 +/- 0.93 5.179% * 0.0182% (0.15 1.0 0.02 6.65) = 0.001% HB3 LYS+ 81 - HN MET 97 13.12 +/- 1.08 0.825% * 0.0666% (0.57 1.0 0.02 0.02) = 0.001% HG LEU 23 - HN MET 97 9.74 +/- 1.32 1.970% * 0.0182% (0.15 1.0 0.02 0.02) = 0.001% HD3 LYS+ 55 - HN MET 97 15.22 +/- 2.62 0.600% * 0.0262% (0.22 1.0 0.02 0.02) = 0.000% HB3 MET 126 - HN MET 97 29.71 +/-10.50 0.182% * 0.0854% (0.73 1.0 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 69 (0.69, 8.96, 127.54 ppm): 10 chemical-shift based assignments, quality = 0.681, support = 2.4, residual support = 7.38: * QG2 THR 96 - HN MET 97 3.36 +/- 0.44 52.642% * 28.0040% (0.57 2.73 8.01) = 72.129% kept QD1 ILE 19 - HN MET 97 6.62 +/- 0.79 9.700% * 29.5614% (1.00 1.63 6.65) = 14.030% kept HG12 ILE 19 - HN MET 97 7.54 +/- 0.88 6.114% * 33.3971% (0.97 1.91 6.65) = 9.991% kept QG2 VAL 94 - HN MET 97 6.53 +/- 1.31 13.542% * 4.4107% (0.98 0.25 0.02) = 2.922% kept QG2 ILE 68 - HN MET 97 8.06 +/- 1.09 4.823% * 3.4173% (0.98 0.19 0.36) = 0.806% kept QG2 ILE 101 - HN MET 97 9.60 +/- 1.75 3.544% * 0.3248% (0.90 0.02 0.02) = 0.056% QG1 VAL 65 - HN MET 97 11.70 +/- 1.53 1.665% * 0.2773% (0.76 0.02 0.02) = 0.023% HG LEU 74 - HN MET 97 8.48 +/- 1.75 5.889% * 0.0560% (0.15 0.02 0.43) = 0.016% QG2 ILE 48 - HN MET 97 13.99 +/- 0.78 0.808% * 0.3604% (0.99 0.02 0.02) = 0.014% QG1 VAL 62 - HN MET 97 14.02 +/- 3.21 1.273% * 0.1909% (0.53 0.02 0.02) = 0.012% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 70 (4.69, 8.96, 127.54 ppm): 9 chemical-shift based assignments, quality = 0.495, support = 0.185, residual support = 0.833: HA VAL 99 - HN MET 97 7.64 +/- 0.48 24.413% * 60.2918% (0.45 0.24 1.09) = 76.117% kept HA TYR 83 - HN MET 97 7.07 +/- 1.58 34.372% * 7.7990% (0.69 0.02 0.02) = 13.862% kept HA GLN 16 - HN MET 97 13.05 +/- 2.36 11.326% * 6.8864% (0.61 0.02 0.02) = 4.033% kept HA ASN 89 - HN MET 97 14.35 +/- 2.98 5.474% * 10.1824% (0.90 0.02 0.02) = 2.883% kept HA2 GLY 30 - HN MET 97 11.70 +/- 2.39 11.058% * 1.7518% (0.15 0.02 0.02) = 1.002% kept HA THR 39 - HN MET 97 11.81 +/- 1.05 6.869% * 2.2469% (0.20 0.02 0.02) = 0.798% kept HA PRO 35 - HN MET 97 15.66 +/- 0.83 2.834% * 5.0903% (0.45 0.02 0.02) = 0.746% kept HA THR 61 - HN MET 97 17.71 +/- 1.53 2.072% * 3.5043% (0.31 0.02 0.02) = 0.375% kept HA LYS+ 120 - HN MET 97 24.75 +/- 8.74 1.581% * 2.2469% (0.20 0.02 0.02) = 0.184% kept Distance limit 4.69 A violated in 8 structures by 1.28 A, kept. Not enough support, support cutoff is 0.27 Peak unassigned. Peak 71 (4.94, 8.96, 127.54 ppm): 3 chemical-shift based assignments, quality = 0.688, support = 1.94, residual support = 5.46: HA HIS+ 98 - HN MET 97 4.75 +/- 0.10 86.206% * 97.1705% (0.69 1.95 5.48) = 99.768% kept HA ILE 101 - HN MET 97 11.89 +/- 1.56 7.110% * 1.3755% (0.95 0.02 0.02) = 0.116% kept HA ALA 33 - HN MET 97 11.54 +/- 1.17 6.683% * 1.4540% (1.00 0.02 0.02) = 0.116% kept Reference assignment not found: HA MET 97 - HN MET 97 Distance limit 3.96 A violated in 0 structures by 0.77 A, kept. Peak 72 (5.26, 8.96, 127.54 ppm): 1 chemical-shift based assignment, quality = 0.764, support = 1.4, residual support = 2.64: HA PHE 21 - HN MET 97 4.27 +/- 1.09 100.000% *100.0000% (0.76 1.40 2.64) = 100.000% kept Distance limit 4.78 A violated in 1 structures by 0.25 A, kept. Peak 73 (8.58, 8.96, 127.54 ppm): 4 chemical-shift based assignments, quality = 0.448, support = 4.99, residual support = 13.2: * T HN LYS+ 20 - HN MET 97 3.22 +/- 0.79 91.121% * 99.3436% (0.45 10.00 5.00 13.24) = 99.979% kept HN VAL 73 - HN MET 97 12.47 +/- 1.59 3.997% * 0.2196% (0.99 1.00 0.02 0.02) = 0.010% HN VAL 80 - HN MET 97 11.18 +/- 0.96 3.048% * 0.2196% (0.99 1.00 0.02 0.02) = 0.007% HN THR 39 - HN MET 97 12.94 +/- 1.21 1.834% * 0.2172% (0.98 1.00 0.02 0.02) = 0.004% Distance limit 4.60 A violated in 0 structures by 0.03 A, kept. Peak 74 (8.32, 8.32, 127.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 75 (0.85, 8.32, 127.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 76 (4.13, 8.32, 127.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 77 (1.81, 8.32, 127.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 78 (7.99, 8.01, 126.97 ppm): 1 diagonal assignment: * HN MET 126 - HN MET 126 (0.81) kept Peak 79 (4.19, 8.01, 126.97 ppm): 6 chemical-shift based assignments, quality = 0.674, support = 0.02, residual support = 0.02: HB3 SER 49 - HN MET 126 27.76 +/- 9.88 21.228% * 23.2414% (0.82 0.02 0.02) = 32.053% kept HA VAL 65 - HN MET 126 28.82 +/- 7.47 12.865% * 25.3518% (0.89 0.02 0.02) = 21.188% kept HA ASP- 82 - HN MET 126 34.32 +/-13.88 18.160% * 12.3127% (0.43 0.02 0.02) = 14.527% kept HA VAL 73 - HN MET 126 32.81 +/- 9.67 8.128% * 23.8224% (0.84 0.02 0.02) = 12.579% kept HB THR 106 - HN MET 126 26.31 +/- 7.52 21.799% * 7.6358% (0.27 0.02 0.02) = 10.814% kept HA VAL 105 - HN MET 126 26.59 +/- 6.28 17.820% * 7.6358% (0.27 0.02 0.02) = 8.840% kept Distance limit 5.47 A violated in 20 structures by 12.25 A, eliminated. Peak unassigned. Peak 80 (1.61, 8.35, 126.71 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 81 (8.34, 8.35, 126.71 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 82 (0.85, 8.35, 126.71 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 83 (4.66, 8.88, 126.48 ppm): 4 chemical-shift based assignments, quality = 0.896, support = 3.15, residual support = 17.0: * O HA PRO 35 - HN ASP- 36 2.29 +/- 0.04 98.237% * 99.7627% (0.90 10.0 3.15 16.95) = 99.999% kept HA LYS+ 120 - HN ASP- 36 28.22 +/-12.55 0.492% * 0.1110% (1.00 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN ASP- 36 14.38 +/- 3.86 0.806% * 0.0499% (0.45 1.0 0.02 0.02) = 0.000% HA TYR 83 - HN ASP- 36 14.46 +/- 1.69 0.465% * 0.0764% (0.69 1.0 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 84 (2.64, 8.88, 126.48 ppm): 5 chemical-shift based assignments, quality = 0.725, support = 3.73, residual support = 21.0: * O HB3 ASP- 36 - HN ASP- 36 3.03 +/- 0.54 96.600% * 99.7397% (0.73 10.0 3.73 20.98) = 99.997% kept HB3 ASP- 82 - HN ASP- 36 14.03 +/- 2.13 1.504% * 0.1147% (0.83 1.0 0.02 0.02) = 0.002% HE3 LYS+ 20 - HN ASP- 36 17.33 +/- 1.69 0.715% * 0.0516% (0.37 1.0 0.02 0.02) = 0.000% HE2 LYS+ 120 - HN ASP- 36 29.32 +/-12.81 0.975% * 0.0272% (0.20 1.0 0.02 0.02) = 0.000% HB2 ASP- 25 - HN ASP- 36 25.20 +/- 2.08 0.206% * 0.0669% (0.49 1.0 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 85 (8.87, 8.88, 126.48 ppm): 1 diagonal assignment: * HN ASP- 36 - HN ASP- 36 (0.87) kept Peak 86 (2.52, 8.88, 126.48 ppm): 4 chemical-shift based assignments, quality = 0.999, support = 3.94, residual support = 21.0: * O HB2 ASP- 36 - HN ASP- 36 2.44 +/- 0.54 95.152% * 99.8438% (1.00 10.0 3.94 20.98) = 99.998% kept HG2 PRO 112 - HN ASP- 36 25.21 +/- 8.85 4.425% * 0.0311% (0.31 1.0 0.02 0.02) = 0.001% HB2 ASP- 115 - HN ASP- 36 28.23 +/-10.76 0.287% * 0.0686% (0.69 1.0 0.02 0.02) = 0.000% HB3 PRO 59 - HN ASP- 36 24.67 +/- 2.69 0.137% * 0.0565% (0.57 1.0 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 87 (4.28, 8.88, 126.48 ppm): 18 chemical-shift based assignments, quality = 0.525, support = 3.73, residual support = 21.0: * O HA ASP- 36 - HN ASP- 36 2.68 +/- 0.14 86.287% * 97.9456% (0.53 10.0 3.73 20.98) = 99.978% kept HA CYS 121 - HN ASP- 36 28.30 +/-12.87 2.199% * 0.1423% (0.76 1.0 0.02 0.02) = 0.004% HA ARG+ 84 - HN ASP- 36 11.64 +/- 1.85 1.588% * 0.1719% (0.92 1.0 0.02 0.02) = 0.003% HA LEU 90 - HN ASP- 36 14.00 +/- 4.06 1.384% * 0.1845% (0.99 1.0 0.02 0.02) = 0.003% HA VAL 94 - HN ASP- 36 12.03 +/- 2.22 1.425% * 0.1761% (0.94 1.0 0.02 0.02) = 0.003% HB3 CYS 121 - HN ASP- 36 28.04 +/-12.79 1.352% * 0.1670% (0.90 1.0 0.02 0.02) = 0.003% HA SER 85 - HN ASP- 36 14.19 +/- 2.77 0.964% * 0.1719% (0.92 1.0 0.02 0.02) = 0.002% HA VAL 122 - HN ASP- 36 28.30 +/-11.86 0.595% * 0.1862% (1.00 1.0 0.02 0.02) = 0.001% HA ASN 119 - HN ASP- 36 27.12 +/-12.63 1.689% * 0.0464% (0.25 1.0 0.02 0.02) = 0.001% HA PRO 52 - HN ASP- 36 20.99 +/- 1.42 0.191% * 0.1719% (0.92 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HN ASP- 36 18.74 +/- 1.19 0.273% * 0.0979% (0.53 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HN ASP- 36 24.29 +/- 4.46 0.179% * 0.1352% (0.73 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN ASP- 36 14.36 +/- 2.35 0.720% * 0.0283% (0.15 1.0 0.02 0.02) = 0.000% HA ASN 76 - HN ASP- 36 16.27 +/- 1.71 0.428% * 0.0414% (0.22 1.0 0.02 0.02) = 0.000% HA THR 106 - HN ASP- 36 29.25 +/- 5.55 0.108% * 0.1491% (0.80 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HN ASP- 36 23.79 +/- 2.23 0.143% * 0.1054% (0.57 1.0 0.02 0.02) = 0.000% HA ALA 11 - HN ASP- 36 19.06 +/- 3.15 0.344% * 0.0326% (0.17 1.0 0.02 0.02) = 0.000% HA GLU- 107 - HN ASP- 36 28.34 +/- 5.88 0.132% * 0.0464% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 88 (7.76, 8.88, 126.48 ppm): 4 chemical-shift based assignments, quality = 0.997, support = 5.57, residual support = 25.9: * T HN ALA 37 - HN ASP- 36 2.80 +/- 0.21 97.131% * 99.7811% (1.00 10.00 5.57 25.94) = 99.999% kept HN SER 124 - HN ASP- 36 31.10 +/-12.29 0.654% * 0.1000% (1.00 1.00 0.02 0.02) = 0.001% HN ALA 42 - HN ASP- 36 11.22 +/- 0.58 1.942% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% HN VAL 125 - HN ASP- 36 32.00 +/-12.06 0.273% * 0.0991% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 89 (1.92, 8.88, 126.48 ppm): 13 chemical-shift based assignments, quality = 0.722, support = 0.02, residual support = 0.02: HB ILE 29 - HN ASP- 36 16.08 +/- 0.73 14.301% * 13.3174% (0.99 0.02 0.02) = 23.866% kept HB2 GLU- 10 - HN ASP- 36 19.52 +/- 4.48 10.954% * 10.2684% (0.76 0.02 0.02) = 14.096% kept HB2 PRO 116 - HN ASP- 36 26.03 +/-11.24 9.765% * 10.2684% (0.76 0.02 0.02) = 12.565% kept HB2 LEU 23 - HN ASP- 36 22.42 +/- 1.16 5.091% * 13.1702% (0.98 0.02 0.02) = 8.402% kept HB2 GLU- 75 - HN ASP- 36 18.15 +/- 1.62 11.088% * 6.0239% (0.45 0.02 0.02) = 8.370% kept HB2 PRO 112 - HN ASP- 36 25.30 +/- 9.26 7.175% * 9.0041% (0.67 0.02 0.02) = 8.095% kept HD3 LYS+ 63 - HN ASP- 36 24.61 +/- 3.26 4.376% * 10.7589% (0.80 0.02 0.02) = 5.900% kept HG3 PRO 31 - HN ASP- 36 18.23 +/- 0.26 9.563% * 3.3504% (0.25 0.02 0.02) = 4.015% kept HG2 PRO 112 - HN ASP- 36 25.21 +/- 8.85 6.746% * 4.3786% (0.33 0.02 0.02) = 3.701% kept HB3 LYS+ 55 - HN ASP- 36 22.71 +/- 2.87 6.628% * 3.7358% (0.28 0.02 0.02) = 3.103% kept HB3 CYS 123 - HN ASP- 36 29.86 +/-12.55 7.632% * 2.9914% (0.22 0.02 0.02) = 2.861% kept HB3 GLN 102 - HN ASP- 36 27.92 +/- 1.79 2.659% * 8.1495% (0.61 0.02 0.02) = 2.715% kept HB3 ARG+ 53 - HN ASP- 36 24.35 +/- 2.08 4.023% * 4.5832% (0.34 0.02 0.02) = 2.311% kept Reference assignment not found: HB2 PRO 35 - HN ASP- 36 Distance limit 4.94 A violated in 19 structures by 6.77 A, eliminated. Peak unassigned. Peak 90 (2.10, 8.88, 126.48 ppm): 14 chemical-shift based assignments, quality = 0.775, support = 0.02, residual support = 0.02: HB3 LEU 43 - HN ASP- 36 12.46 +/- 0.49 18.139% * 10.8327% (0.94 0.02 0.02) = 26.814% kept HB VAL 87 - HN ASP- 36 16.45 +/- 3.93 12.243% * 8.7516% (0.76 0.02 0.02) = 14.622% kept HB3 GLU- 75 - HN ASP- 36 18.17 +/- 1.64 6.701% * 11.2797% (0.98 0.02 0.02) = 10.315% kept HG2 PRO 112 - HN ASP- 36 25.21 +/- 8.85 7.543% * 9.6623% (0.84 0.02 0.02) = 9.946% kept HB2 MET 118 - HN ASP- 36 27.49 +/-11.76 5.840% * 8.7516% (0.76 0.02 0.02) = 6.975% kept HB2 GLU- 56 - HN ASP- 36 24.56 +/- 4.63 5.701% * 8.3155% (0.73 0.02 0.02) = 6.469% kept HB VAL 65 - HN ASP- 36 20.14 +/- 1.86 4.400% * 10.5711% (0.92 0.02 0.02) = 6.347% kept HG2 GLU- 45 - HN ASP- 36 15.39 +/- 1.22 9.355% * 3.5345% (0.31 0.02 0.02) = 4.512% kept HG2 GLN 16 - HN ASP- 36 16.03 +/- 3.31 10.590% * 2.8555% (0.25 0.02 0.02) = 4.127% kept HB3 LYS+ 120 - HN ASP- 36 28.15 +/-13.16 10.310% * 1.7669% (0.15 0.02 0.02) = 2.486% kept HB VAL 125 - HN ASP- 36 32.73 +/-12.43 2.337% * 6.9457% (0.61 0.02 0.02) = 2.215% kept HD3 LYS+ 110 - HN ASP- 36 27.75 +/- 8.81 3.049% * 5.1341% (0.45 0.02 0.02) = 2.136% kept HB2 LYS+ 110 - HN ASP- 36 27.10 +/- 8.22 2.478% * 6.0249% (0.53 0.02 0.02) = 2.037% kept HB VAL 105 - HN ASP- 36 30.37 +/- 4.40 1.314% * 5.5741% (0.49 0.02 0.02) = 1.000% kept Distance limit 5.20 A violated in 19 structures by 4.52 A, eliminated. Peak unassigned. Peak 91 (4.26, 8.78, 126.61 ppm): 21 chemical-shift based assignments, quality = 0.761, support = 4.54, residual support = 29.7: * O HA VAL 94 - HN THR 95 2.42 +/- 0.07 62.328% * 94.4739% (0.76 10.0 4.58 30.04) = 98.973% kept HA ARG+ 84 - HN THR 95 4.52 +/- 0.95 13.837% * 3.7120% (0.80 1.0 0.75 0.16) = 0.863% kept HA SER 85 - HN THR 95 5.77 +/- 1.67 16.837% * 0.5516% (0.80 1.0 0.11 0.02) = 0.156% kept HA LEU 90 - HN THR 95 9.72 +/- 1.81 1.524% * 0.0602% (0.48 1.0 0.02 0.02) = 0.002% HA ALA 11 - HN THR 95 13.09 +/- 2.99 0.763% * 0.0898% (0.72 1.0 0.02 0.02) = 0.001% HA GLU- 107 - HN THR 95 20.46 +/- 6.46 0.424% * 0.1033% (0.83 1.0 0.02 0.02) = 0.001% HA VAL 122 - HN THR 95 24.06 +/-10.36 0.551% * 0.0700% (0.56 1.0 0.02 0.02) = 0.001% HA GLU- 75 - HN THR 95 15.95 +/- 1.58 0.259% * 0.1233% (0.99 1.0 0.02 0.02) = 0.001% HA ASN 76 - HN THR 95 15.84 +/- 1.75 0.258% * 0.0990% (0.80 1.0 0.02 0.02) = 0.000% HA ASN 119 - HN THR 95 24.56 +/- 9.74 0.199% * 0.1033% (0.83 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN THR 95 16.59 +/- 1.12 0.202% * 0.0990% (0.80 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HN THR 95 20.09 +/- 2.74 0.144% * 0.1193% (0.96 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN THR 95 20.13 +/- 6.99 0.543% * 0.0308% (0.25 1.0 0.02 0.02) = 0.000% HA GLU- 10 - HN THR 95 13.40 +/- 2.69 0.519% * 0.0308% (0.25 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HN THR 95 20.37 +/- 2.07 0.125% * 0.1236% (1.00 1.0 0.02 0.02) = 0.000% HB3 CYS 121 - HN THR 95 24.47 +/-10.79 0.318% * 0.0382% (0.31 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN THR 95 14.65 +/- 1.75 0.324% * 0.0290% (0.23 1.0 0.02 0.02) = 0.000% HA THR 106 - HN THR 95 21.10 +/- 5.73 0.317% * 0.0275% (0.22 1.0 0.02 0.02) = 0.000% HA CYS 121 - HN THR 95 24.85 +/-10.62 0.266% * 0.0245% (0.20 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN THR 95 21.16 +/- 1.71 0.107% * 0.0602% (0.48 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HN THR 95 20.22 +/- 2.53 0.155% * 0.0308% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 92 (8.77, 8.78, 126.61 ppm): 1 diagonal assignment: * HN THR 95 - HN THR 95 (0.86) kept Peak 93 (3.99, 8.78, 126.61 ppm): 3 chemical-shift based assignments, quality = 0.563, support = 4.4, residual support = 32.0: * O HB THR 95 - HN THR 95 2.32 +/- 0.30 96.778% * 99.7577% (0.56 10.0 4.40 32.04) = 99.995% kept HA1 GLY 92 - HN THR 95 8.70 +/- 0.57 2.166% * 0.1762% (1.00 1.0 0.02 0.02) = 0.004% HA THR 38 - HN THR 95 11.82 +/- 1.85 1.057% * 0.0661% (0.37 1.0 0.02 0.02) = 0.001% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 94 (0.67, 8.78, 126.61 ppm): 7 chemical-shift based assignments, quality = 0.398, support = 5.05, residual support = 38.9: * QG2 VAL 94 - HN THR 95 3.63 +/- 0.49 35.283% * 33.3610% (0.41 4.98 30.04) = 37.325% kept QD1 ILE 19 - HN THR 95 3.70 +/- 0.89 35.817% * 27.9274% (0.34 5.02 44.17) = 31.718% kept HG12 ILE 19 - HN THR 95 4.71 +/- 1.44 25.784% * 37.8400% (0.45 5.18 44.17) = 30.939% kept QG2 ILE 48 - HN THR 95 14.98 +/- 1.02 0.491% * 0.3092% (0.94 0.02 0.02) = 0.005% QG2 ILE 101 - HN THR 95 13.49 +/- 2.18 1.188% * 0.1272% (0.39 0.02 0.02) = 0.005% QG1 VAL 62 - HN THR 95 16.00 +/- 2.95 0.483% * 0.3011% (0.92 0.02 0.02) = 0.005% QG2 ILE 68 - HN THR 95 12.31 +/- 1.22 0.953% * 0.1341% (0.41 0.02 0.02) = 0.004% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 95 (1.07, 8.78, 126.61 ppm): 1 chemical-shift based assignment, quality = 0.604, support = 4.79, residual support = 32.0: * QG2 THR 95 - HN THR 95 3.60 +/- 0.17 100.000% *100.0000% (0.60 4.79 32.04) = 100.000% kept Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 96 (4.86, 8.78, 126.61 ppm): 3 chemical-shift based assignments, quality = 0.55, support = 4.65, residual support = 40.1: * HA ILE 19 - HN THR 95 2.39 +/- 0.84 81.066% * 53.2055% (0.52 4.92 44.17) = 83.343% kept HA THR 96 - HN THR 95 5.08 +/- 0.42 18.569% * 46.4151% (0.68 3.29 19.45) = 16.654% kept HA ASP- 115 - HN THR 95 22.90 +/- 8.15 0.365% * 0.3795% (0.92 0.02 0.02) = 0.003% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 97 (4.40, 8.78, 126.61 ppm): 14 chemical-shift based assignments, quality = 0.993, support = 4.5, residual support = 32.0: * O HA THR 95 - HN THR 95 2.88 +/- 0.06 71.268% * 99.2064% (0.99 10.0 4.50 32.04) = 99.971% kept HA PRO 86 - HN THR 95 6.40 +/- 2.11 18.417% * 0.0760% (0.76 1.0 0.02 0.02) = 0.020% HA SER 88 - HN THR 95 10.31 +/- 1.84 2.322% * 0.0722% (0.72 1.0 0.02 0.02) = 0.002% HA PRO 116 - HN THR 95 23.68 +/- 9.03 1.473% * 0.0830% (0.83 1.0 0.02 0.02) = 0.002% HA ALA 91 - HN THR 95 10.87 +/- 0.61 1.378% * 0.0603% (0.60 1.0 0.02 0.02) = 0.001% HA PRO 104 - HN THR 95 22.52 +/- 4.41 0.410% * 0.0985% (0.99 1.0 0.02 0.02) = 0.001% HA ALA 37 - HN THR 95 13.71 +/- 2.43 1.143% * 0.0339% (0.34 1.0 0.02 0.02) = 0.001% HA HIS+ 14 - HN THR 95 14.51 +/- 1.52 0.641% * 0.0603% (0.60 1.0 0.02 0.02) = 0.001% HA PRO 112 - HN THR 95 21.05 +/- 6.31 0.414% * 0.0892% (0.89 1.0 0.02 0.02) = 0.001% HA SER 27 - HN THR 95 13.75 +/- 1.93 0.788% * 0.0373% (0.37 1.0 0.02 0.02) = 0.000% HA ASN 57 - HN THR 95 20.46 +/- 2.59 0.230% * 0.0985% (0.99 1.0 0.02 0.02) = 0.000% HA LYS+ 66 - HN THR 95 15.15 +/- 1.68 0.559% * 0.0373% (0.37 1.0 0.02 0.02) = 0.000% HA TRP 51 - HN THR 95 13.18 +/- 0.97 0.794% * 0.0221% (0.22 1.0 0.02 0.02) = 0.000% HA LYS+ 60 - HN THR 95 22.08 +/- 1.03 0.162% * 0.0248% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 98 (1.84, 8.78, 126.61 ppm): 11 chemical-shift based assignments, quality = 0.563, support = 4.57, residual support = 30.0: * HB VAL 94 - HN THR 95 3.68 +/- 0.61 88.768% * 95.6858% (0.56 4.57 30.04) = 99.948% kept HB3 LYS+ 72 - HN THR 95 15.66 +/- 1.69 1.595% * 0.6172% (0.83 0.02 0.02) = 0.012% HB2 LYS+ 66 - HN THR 95 16.36 +/- 1.64 1.327% * 0.7372% (0.99 0.02 0.02) = 0.012% HB2 PRO 104 - HN THR 95 22.86 +/- 5.06 0.664% * 0.5917% (0.80 0.02 0.02) = 0.005% HG3 LYS+ 108 - HN THR 95 20.11 +/- 7.48 1.627% * 0.2281% (0.31 0.02 0.02) = 0.004% HB2 PRO 59 - HN THR 95 20.73 +/- 2.10 0.620% * 0.5917% (0.80 0.02 0.02) = 0.004% HD3 LYS+ 117 - HN THR 95 23.07 +/- 8.40 1.316% * 0.2520% (0.34 0.02 0.02) = 0.004% HD2 PRO 59 - HN THR 95 18.62 +/- 1.45 0.808% * 0.3887% (0.52 0.02 0.02) = 0.004% HB3 LYS+ 60 - HN THR 95 22.90 +/- 1.25 0.441% * 0.6409% (0.86 0.02 0.02) = 0.003% HD3 LYS+ 72 - HN THR 95 18.11 +/- 2.36 1.305% * 0.1462% (0.20 0.02 0.02) = 0.002% HG2 PRO 112 - HN THR 95 19.67 +/- 6.32 1.530% * 0.1205% (0.16 0.02 0.02) = 0.002% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 99 (4.05, 8.35, 126.51 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 100 (0.86, 8.35, 126.51 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 101 (8.33, 8.35, 126.51 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 102 (7.86, 7.85, 126.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 104 (4.06, 8.31, 126.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 105 (8.30, 8.31, 126.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 106 (1.78, 8.31, 126.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 107 (0.84, 8.31, 126.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 108 (4.37, 8.28, 126.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 109 (1.39, 8.28, 126.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 110 (4.12, 8.47, 126.06 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 111 (8.47, 8.47, 126.06 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 112 (7.76, 7.75, 125.98 ppm): 2 diagonal assignments: * HN VAL 125 - HN VAL 125 (0.81) kept HN SER 124 - HN SER 124 (0.79) kept Peak 113 (3.88, 7.75, 125.98 ppm): 20 chemical-shift based assignments, quality = 0.663, support = 0.02, residual support = 0.02: HD2 PRO 116 - HN SER 124 13.74 +/- 2.59 13.324% * 7.2520% (0.80 0.02 0.02) = 18.019% kept HD2 PRO 116 - HN VAL 125 15.09 +/- 3.20 10.565% * 7.6238% (0.84 0.02 0.02) = 15.020% kept HB3 SER 27 - HN VAL 125 24.76 +/- 8.89 7.497% * 5.8784% (0.65 0.02 0.02) = 8.218% kept HA2 GLY 114 - HN SER 124 14.66 +/- 2.98 11.121% * 3.8495% (0.43 0.02 0.02) = 7.983% kept HA2 GLY 114 - HN VAL 125 15.65 +/- 3.69 9.984% * 4.0469% (0.45 0.02 0.02) = 7.535% kept HD2 PRO 86 - HN SER 124 28.23 +/-12.30 4.239% * 7.0612% (0.78 0.02 0.02) = 5.581% kept HD2 PRO 86 - HN VAL 125 28.52 +/-12.40 3.404% * 7.4232% (0.82 0.02 0.02) = 4.712% kept HD3 PRO 35 - HN SER 124 28.60 +/-10.25 3.301% * 7.3168% (0.81 0.02 0.02) = 4.503% kept HA GLU- 45 - HN VAL 125 27.54 +/- 8.05 3.726% * 6.1592% (0.68 0.02 0.02) = 4.280% kept HB3 SER 88 - HN VAL 125 28.83 +/-11.79 6.093% * 3.4485% (0.38 0.02 0.02) = 3.918% kept HB3 SER 27 - HN SER 124 25.25 +/- 7.93 3.303% * 5.5917% (0.62 0.02 0.02) = 3.444% kept HD3 PRO 35 - HN VAL 125 29.34 +/-10.31 2.073% * 7.6919% (0.85 0.02 0.02) = 2.974% kept HB2 SER 85 - HN VAL 125 27.82 +/-11.29 4.162% * 3.7441% (0.41 0.02 0.02) = 2.906% kept HA GLU- 45 - HN SER 124 26.96 +/- 7.46 2.556% * 5.8588% (0.65 0.02 0.02) = 2.793% kept HB2 SER 85 - HN SER 124 27.67 +/-11.00 3.237% * 3.5615% (0.39 0.02 0.02) = 2.150% kept HB3 SER 88 - HN SER 124 28.73 +/-11.48 3.486% * 3.2803% (0.36 0.02 0.02) = 2.132% kept HB3 SER 77 - HN VAL 125 36.55 +/-11.25 2.351% * 4.0469% (0.45 0.02 0.02) = 1.774% kept HB3 SER 77 - HN SER 124 36.37 +/-10.46 1.693% * 3.8495% (0.43 0.02 0.02) = 1.215% kept HB2 SER 77 - HN VAL 125 36.48 +/-10.92 2.353% * 1.1868% (0.13 0.02 0.02) = 0.521% kept HB2 SER 77 - HN SER 124 36.31 +/-10.04 1.532% * 1.1289% (0.12 0.02 0.02) = 0.322% kept Distance limit 5.43 A violated in 17 structures by 4.40 A, eliminated. Peak unassigned. Peak 114 (8.36, 8.38, 125.77 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 115 (0.83, 8.38, 125.77 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 116 (7.75, 7.77, 125.85 ppm): 2 diagonal assignments: HN VAL 125 - HN VAL 125 (0.66) kept HN SER 124 - HN SER 124 (0.64) kept Peak 117 (4.48, 7.77, 125.85 ppm): 18 chemical-shift based assignments, quality = 0.666, support = 0.999, residual support = 0.994: O HA CYS 123 - HN SER 124 2.27 +/- 0.03 83.051% * 92.3871% (0.67 10.0 1.00 1.00) = 99.671% kept HA CYS 123 - HN VAL 125 6.11 +/- 0.10 4.297% * 5.4161% (0.63 1.0 0.62 0.02) = 0.302% kept HA MET 126 - HN VAL 125 5.56 +/- 0.35 5.892% * 0.1895% (0.68 1.0 0.02 0.02) = 0.015% HA MET 126 - HN SER 124 7.48 +/- 0.70 2.554% * 0.2002% (0.72 1.0 0.02 0.02) = 0.007% HA LYS+ 32 - HN SER 124 26.99 +/- 9.89 0.344% * 0.2262% (0.82 1.0 0.02 0.02) = 0.001% HA LYS+ 55 - HN VAL 125 21.80 +/- 9.35 0.922% * 0.0486% (0.18 1.0 0.02 0.02) = 0.001% HA LYS+ 55 - HN SER 124 21.68 +/- 9.03 0.800% * 0.0514% (0.19 1.0 0.02 0.02) = 0.001% HA LYS+ 32 - HN VAL 125 27.43 +/- 9.94 0.192% * 0.2141% (0.77 1.0 0.02 0.02) = 0.001% HA GLN 102 - HN SER 124 25.17 +/- 7.26 0.252% * 0.1585% (0.57 1.0 0.02 0.02) = 0.001% HA GLN 102 - HN VAL 125 25.18 +/- 7.63 0.221% * 0.1500% (0.54 1.0 0.02 0.02) = 0.000% HB THR 79 - HN SER 124 32.52 +/-11.99 0.221% * 0.1035% (0.37 1.0 0.02 0.02) = 0.000% HA ILE 100 - HN SER 124 26.10 +/- 7.02 0.129% * 0.1585% (0.57 1.0 0.02 0.02) = 0.000% HB THR 79 - HN VAL 125 32.92 +/-12.45 0.191% * 0.0979% (0.35 1.0 0.02 0.02) = 0.000% HA SER 77 - HN VAL 125 36.09 +/-10.78 0.104% * 0.1749% (0.63 1.0 0.02 0.02) = 0.000% HA ILE 100 - HN VAL 125 26.11 +/- 7.38 0.119% * 0.1500% (0.54 1.0 0.02 0.02) = 0.000% HA GLU- 50 - HN SER 124 23.78 +/- 9.01 0.339% * 0.0457% (0.16 1.0 0.02 0.02) = 0.000% HA SER 77 - HN SER 124 35.82 +/- 9.99 0.076% * 0.1848% (0.67 1.0 0.02 0.02) = 0.000% HA GLU- 50 - HN VAL 125 24.21 +/- 9.52 0.295% * 0.0432% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 118 (0.84, 8.30, 125.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 119 (1.57, 8.30, 125.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 120 (4.10, 8.35, 125.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 121 (8.33, 8.35, 125.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 122 (1.69, 8.35, 125.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 123 (8.59, 8.60, 125.48 ppm): 1 diagonal assignment: * HN LYS+ 20 - HN LYS+ 20 (0.90) kept Peak 124 (4.88, 8.60, 125.48 ppm): 3 chemical-shift based assignments, quality = 0.914, support = 5.35, residual support = 45.9: * O HA ILE 19 - HN LYS+ 20 2.37 +/- 0.11 68.002% * 97.2867% (0.92 10.0 5.40 46.43) = 98.741% kept HA THR 96 - HN LYS+ 20 3.43 +/- 0.74 31.719% * 2.6579% (0.28 1.0 1.81 3.14) = 1.258% kept HA ASP- 115 - HN LYS+ 20 21.43 +/- 7.13 0.280% * 0.0554% (0.53 1.0 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 125 (0.01, 8.60, 125.48 ppm): 1 chemical-shift based assignment, quality = 0.525, support = 6.88, residual support = 46.4: * QG2 ILE 19 - HN LYS+ 20 2.39 +/- 0.54 100.000% *100.0000% (0.53 6.88 46.43) = 100.000% kept Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 126 (0.67, 8.60, 125.48 ppm): 8 chemical-shift based assignments, quality = 0.586, support = 5.55, residual support = 38.7: QD1 ILE 19 - HN LYS+ 20 4.43 +/- 0.34 32.593% * 38.1012% (0.53 6.50 46.43) = 42.821% kept * HG12 ILE 19 - HN LYS+ 20 4.83 +/- 0.53 26.062% * 42.3278% (0.65 5.87 46.43) = 38.039% kept QG2 VAL 94 - HN LYS+ 20 4.87 +/- 1.19 29.361% * 18.8503% (0.61 2.79 6.26) = 19.085% kept QG2 ILE 101 - HN LYS+ 20 10.89 +/- 1.97 4.396% * 0.1116% (0.50 0.02 0.02) = 0.017% QG1 VAL 62 - HN LYS+ 20 14.15 +/- 2.82 1.782% * 0.2224% (1.00 0.02 0.02) = 0.014% QG2 ILE 68 - HN LYS+ 20 10.24 +/- 1.11 2.747% * 0.1352% (0.61 0.02 0.02) = 0.013% QG2 ILE 48 - HN LYS+ 20 13.37 +/- 0.47 1.164% * 0.2170% (0.97 0.02 0.02) = 0.009% QG1 VAL 65 - HN LYS+ 20 11.99 +/- 1.34 1.895% * 0.0344% (0.15 0.02 0.02) = 0.002% Distance limit 3.93 A violated in 0 structures by 0.04 A, kept. Peak 127 (1.35, 8.60, 125.48 ppm): 7 chemical-shift based assignments, quality = 0.728, support = 4.16, residual support = 36.6: * O HB3 LYS+ 20 - HN LYS+ 20 2.94 +/- 0.42 82.743% * 82.9619% (0.73 10.0 4.18 37.08) = 98.537% kept HB3 LEU 17 - HN LYS+ 20 7.43 +/- 0.49 6.044% * 16.7610% (0.90 1.0 3.27 1.80) = 1.454% kept QB ALA 11 - HN LYS+ 20 10.69 +/- 2.63 4.036% * 0.0785% (0.69 1.0 0.02 0.02) = 0.005% HG3 LYS+ 81 - HN LYS+ 20 12.78 +/- 1.18 1.157% * 0.1103% (0.96 1.0 0.02 0.02) = 0.002% HB2 ARG+ 22 - HN LYS+ 20 8.99 +/- 0.49 3.610% * 0.0200% (0.17 1.0 0.02 0.45) = 0.001% QG2 THR 39 - HN LYS+ 20 11.52 +/- 0.56 1.577% * 0.0254% (0.22 1.0 0.02 0.02) = 0.001% HG2 LYS+ 78 - HN LYS+ 20 14.58 +/- 1.61 0.833% * 0.0429% (0.37 1.0 0.02 0.02) = 0.001% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 128 (4.83, 8.60, 125.48 ppm): 4 chemical-shift based assignments, quality = 0.505, support = 2.7, residual support = 2.31: HA GLU- 18 - HN LYS+ 20 6.30 +/- 0.31 16.550% * 84.1104% (0.73 3.45 1.60) = 53.807% kept * HA THR 96 - HN LYS+ 20 3.43 +/- 0.74 78.673% * 15.1700% (0.25 1.81 3.14) = 46.132% kept HB THR 39 - HN LYS+ 20 13.00 +/- 0.72 1.981% * 0.5126% (0.76 0.02 0.02) = 0.039% HA LEU 23 - HN LYS+ 20 11.40 +/- 0.34 2.795% * 0.2070% (0.31 0.02 0.52) = 0.022% Distance limit 3.66 A violated in 0 structures by 0.18 A, kept. Peak 129 (1.02, 8.60, 125.48 ppm): 2 chemical-shift based assignments, quality = 0.545, support = 3.79, residual support = 34.1: * HG3 LYS+ 20 - HN LYS+ 20 4.08 +/- 0.48 84.728% * 67.3459% (0.53 4.01 37.08) = 91.963% kept QG1 VAL 99 - HN LYS+ 20 7.64 +/- 1.08 15.272% * 32.6541% (0.76 1.34 0.58) = 8.037% kept Distance limit 4.45 A violated in 0 structures by 0.01 A, kept. Peak 130 (4.65, 8.60, 125.48 ppm): 4 chemical-shift based assignments, quality = 0.398, support = 0.02, residual support = 0.02: HA TYR 83 - HN LYS+ 20 7.41 +/- 1.13 60.147% * 16.9184% (0.31 0.02 0.02) = 57.242% kept HA PRO 35 - HN LYS+ 20 13.05 +/- 0.62 12.034% * 28.8391% (0.53 0.02 0.02) = 19.522% kept HA LYS+ 120 - HN LYS+ 20 24.54 +/- 8.78 4.762% * 45.7849% (0.83 0.02 0.02) = 12.266% kept HA ASN 89 - HN LYS+ 20 12.17 +/- 2.81 23.057% * 8.4576% (0.15 0.02 0.02) = 10.970% kept Distance limit 4.48 A violated in 17 structures by 2.67 A, eliminated. Peak unassigned. Peak 131 (7.94, 7.94, 125.23 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 132 (4.52, 7.94, 125.23 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 133 (5.25, 8.94, 125.29 ppm): 1 chemical-shift based assignment, quality = 0.411, support = 4.17, residual support = 19.1: * O HA PHE 21 - HN ARG+ 22 2.25 +/- 0.07 100.000% *100.0000% (0.41 10.0 4.17 19.07) = 100.000% kept Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 135 (0.94, 8.94, 125.29 ppm): 10 chemical-shift based assignments, quality = 0.395, support = 6.56, residual support = 38.6: * QG2 VAL 99 - HN ARG+ 22 2.39 +/- 0.97 66.312% * 42.7253% (0.34 7.14 42.60) = 88.180% kept QG2 ILE 29 - HN ARG+ 22 7.14 +/- 0.78 6.663% * 37.7565% (0.73 2.96 13.37) = 7.830% kept QD1 LEU 17 - HN ARG+ 22 7.51 +/- 1.99 7.010% * 17.5022% (0.99 1.01 0.02) = 3.819% kept HG3 LYS+ 110 - HN ARG+ 22 16.64 +/- 5.09 8.880% * 0.2549% (0.73 0.02 0.02) = 0.070% HG12 ILE 68 - HN ARG+ 22 8.17 +/- 1.57 4.976% * 0.2811% (0.80 0.02 0.02) = 0.044% QG1 VAL 105 - HN ARG+ 22 11.77 +/- 2.37 1.228% * 0.3503% (1.00 0.02 0.02) = 0.013% QG2 VAL 62 - HN ARG+ 22 11.99 +/- 1.80 1.377% * 0.3045% (0.87 0.02 0.02) = 0.013% QG2 VAL 105 - HN ARG+ 22 12.01 +/- 2.54 1.209% * 0.3441% (0.98 0.02 0.02) = 0.013% QG2 VAL 73 - HN ARG+ 22 11.36 +/- 1.61 1.342% * 0.2683% (0.76 0.02 0.02) = 0.011% QG2 VAL 80 - HN ARG+ 22 12.57 +/- 0.77 1.004% * 0.2129% (0.61 0.02 0.02) = 0.007% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 136 (0.72, 8.94, 125.29 ppm): 10 chemical-shift based assignments, quality = 0.647, support = 3.2, residual support = 10.1: QG2 ILE 101 - HN ARG+ 22 5.68 +/- 1.02 23.963% * 85.6726% (0.67 3.50 11.27) = 90.003% kept QG2 THR 96 - HN ARG+ 22 6.69 +/- 1.54 19.659% * 9.9999% (0.45 0.61 0.11) = 8.618% kept QD1 ILE 68 - HN ARG+ 22 6.47 +/- 1.02 16.976% * 0.6790% (0.92 0.02 0.02) = 0.505% kept QG2 VAL 65 - HN ARG+ 22 7.95 +/- 2.27 13.670% * 0.6380% (0.87 0.02 0.02) = 0.382% kept HG LEU 74 - HN ARG+ 22 9.94 +/- 1.17 4.375% * 0.6790% (0.92 0.02 0.02) = 0.130% kept QG1 VAL 40 - HN ARG+ 22 10.81 +/- 0.95 3.186% * 0.6958% (0.95 0.02 0.02) = 0.097% QG1 VAL 65 - HN ARG+ 22 9.05 +/- 1.96 9.550% * 0.2045% (0.28 0.02 0.02) = 0.086% HG3 LYS+ 66 - HN ARG+ 22 11.30 +/- 2.00 3.652% * 0.4461% (0.61 0.02 0.02) = 0.071% QG2 ILE 48 - HN ARG+ 22 11.87 +/- 0.65 2.322% * 0.5390% (0.73 0.02 0.02) = 0.055% HG3 LYS+ 44 - HN ARG+ 22 11.67 +/- 1.31 2.648% * 0.4461% (0.61 0.02 0.02) = 0.052% Distance limit 4.29 A violated in 0 structures by 0.34 A, kept. Peak 137 (5.18, 8.94, 125.29 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 5.51, residual support = 114.4: * O HA ARG+ 22 - HN ARG+ 22 2.82 +/- 0.05 100.000% *100.0000% (0.73 10.0 5.51 114.41) = 100.000% kept Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 138 (8.29, 8.94, 125.29 ppm): 4 chemical-shift based assignments, quality = 0.233, support = 7.19, residual support = 42.1: * T HN VAL 99 - HN ARG+ 22 2.64 +/- 0.99 88.962% * 87.8631% (0.22 10.00 7.28 42.60) = 98.698% kept HN ASP- 28 - HN ARG+ 22 7.79 +/- 0.70 8.884% * 11.5344% (1.00 1.00 0.58 4.00) = 1.294% kept HN ASN 89 - HN ARG+ 22 17.22 +/- 2.30 1.204% * 0.3160% (0.80 1.00 0.02 0.02) = 0.005% HN ALA 91 - HN ARG+ 22 18.09 +/- 2.25 0.951% * 0.2866% (0.73 1.00 0.02 0.02) = 0.003% Distance limit 4.77 A violated in 0 structures by 0.01 A, kept. Peak 140 (1.31, 8.94, 125.29 ppm): 4 chemical-shift based assignments, quality = 0.731, support = 5.33, residual support = 114.2: * O HB2 ARG+ 22 - HN ARG+ 22 2.63 +/- 0.53 92.674% * 94.8532% (0.73 10.0 5.34 114.41) = 99.839% kept QG2 THR 46 - HN ARG+ 22 9.32 +/- 0.49 2.767% * 5.0200% (0.95 1.0 0.82 0.02) = 0.158% kept QB ALA 103 - HN ARG+ 22 11.18 +/- 1.25 2.350% * 0.0803% (0.62 1.0 0.02 0.02) = 0.002% HB2 LYS+ 55 - HN ARG+ 22 12.06 +/- 2.80 2.208% * 0.0466% (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 141 (1.13, 8.19, 125.39 ppm): 5 chemical-shift based assignments, quality = 0.704, support = 3.92, residual support = 14.0: * O QB ALA 33 - HN ALA 33 2.25 +/- 0.14 85.656% * 71.8380% (0.69 10.0 3.83 13.50) = 94.240% kept HG3 LYS+ 32 - HN ALA 33 5.07 +/- 0.69 13.440% * 27.9793% (1.00 1.0 5.36 22.08) = 5.759% kept HD3 LYS+ 111 - HN ALA 33 22.99 +/- 8.20 0.340% * 0.1009% (0.96 1.0 0.02 0.02) = 0.001% QG2 THR 61 - HN ALA 33 17.60 +/- 2.21 0.241% * 0.0634% (0.61 1.0 0.02 0.02) = 0.000% HG3 PRO 59 - HN ALA 33 19.92 +/- 3.48 0.322% * 0.0183% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 142 (4.47, 8.19, 125.39 ppm): 8 chemical-shift based assignments, quality = 0.8, support = 4.06, residual support = 22.1: * O HA LYS+ 32 - HN ALA 33 2.34 +/- 0.19 86.516% * 99.4216% (0.80 10.0 4.06 22.08) = 99.990% kept HA MET 118 - HN ALA 33 24.53 +/-10.35 9.718% * 0.0557% (0.45 1.0 0.02 0.02) = 0.006% HA GLU- 50 - HN ALA 33 9.67 +/- 2.70 2.975% * 0.0803% (0.65 1.0 0.02 0.02) = 0.003% HA ILE 100 - HN ALA 33 20.68 +/- 1.58 0.136% * 0.1242% (1.00 1.0 0.02 0.02) = 0.000% HA CYS 123 - HN ALA 33 26.69 +/-10.66 0.375% * 0.0383% (0.31 1.0 0.02 0.02) = 0.000% HA GLN 102 - HN ALA 33 23.86 +/- 2.36 0.092% * 0.1242% (1.00 1.0 0.02 0.02) = 0.000% HA MET 126 - HN ALA 33 31.01 +/-10.29 0.081% * 0.1175% (0.94 1.0 0.02 0.02) = 0.000% HA SER 77 - HN ALA 33 22.41 +/- 1.19 0.107% * 0.0383% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 143 (1.58, 8.19, 125.39 ppm): 12 chemical-shift based assignments, quality = 0.666, support = 4.6, residual support = 21.9: * HB3 LYS+ 32 - HN ALA 33 3.23 +/- 0.51 48.050% * 65.6655% (0.73 4.74 22.08) = 85.817% kept HD3 LYS+ 32 - HN ALA 33 4.79 +/- 1.04 24.405% * 19.3649% (0.25 4.07 22.08) = 12.854% kept HB ILE 19 - HN ALA 33 8.84 +/- 0.82 3.062% * 12.2352% (0.92 0.70 5.83) = 1.019% kept HG LEU 17 - HN ALA 33 7.63 +/- 1.19 6.390% * 1.3348% (0.90 0.08 1.27) = 0.232% kept HB3 LEU 90 - HN ALA 33 10.15 +/- 4.45 11.662% * 0.1568% (0.41 0.02 0.02) = 0.050% QB ALA 42 - HN ALA 33 10.60 +/- 0.90 1.642% * 0.1856% (0.49 0.02 0.02) = 0.008% HG12 ILE 29 - HN ALA 33 11.63 +/- 1.00 1.244% * 0.1856% (0.49 0.02 0.02) = 0.006% HG13 ILE 29 - HN ALA 33 11.37 +/- 1.32 1.516% * 0.1177% (0.31 0.02 0.02) = 0.005% HD3 LYS+ 60 - HN ALA 33 21.95 +/- 3.37 0.420% * 0.3186% (0.83 0.02 0.02) = 0.004% HD3 LYS+ 81 - HN ALA 33 16.47 +/- 2.79 0.442% * 0.2915% (0.76 0.02 0.02) = 0.004% HB3 PRO 52 - HN ALA 33 15.27 +/- 2.68 0.779% * 0.0588% (0.15 0.02 0.02) = 0.001% QG2 THR 24 - HN ALA 33 17.44 +/- 1.71 0.388% * 0.0849% (0.22 0.02 0.02) = 0.001% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 144 (8.19, 8.19, 125.39 ppm): 1 diagonal assignment: * HN ALA 33 - HN ALA 33 (0.94) kept Peak 145 (4.92, 8.19, 125.39 ppm): 3 chemical-shift based assignments, quality = 0.525, support = 3.45, residual support = 13.5: O HA ALA 33 - HN ALA 33 2.92 +/- 0.04 99.094% * 99.9095% (0.53 10.0 3.45 13.50) = 100.000% kept HA ILE 101 - HN ALA 33 20.07 +/- 2.12 0.348% * 0.0648% (0.34 1.0 0.02 0.02) = 0.000% HA HIS+ 98 - HN ALA 33 16.89 +/- 1.46 0.558% * 0.0257% (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 146 (1.28, 8.19, 125.39 ppm): 6 chemical-shift based assignments, quality = 0.646, support = 3.95, residual support = 22.1: * HG2 LYS+ 32 - HN ALA 33 4.38 +/- 0.46 90.970% * 96.8823% (0.65 3.96 22.08) = 99.934% kept HG2 LYS+ 81 - HN ALA 33 16.05 +/- 2.45 2.449% * 0.7306% (0.96 0.02 0.02) = 0.020% HB2 LYS+ 55 - HN ALA 33 16.78 +/- 3.33 2.819% * 0.6062% (0.80 0.02 0.02) = 0.019% HG13 ILE 101 - HN ALA 33 19.44 +/- 1.67 1.302% * 0.7503% (0.99 0.02 0.02) = 0.011% HB3 LEU 74 - HN ALA 33 18.14 +/- 1.01 1.461% * 0.6323% (0.83 0.02 0.02) = 0.010% QB ALA 103 - HN ALA 33 21.63 +/- 2.76 0.999% * 0.3983% (0.53 0.02 0.02) = 0.005% Distance limit 4.55 A violated in 0 structures by 0.07 A, kept. Peak 147 (8.78, 8.19, 125.39 ppm): 4 chemical-shift based assignments, quality = 0.487, support = 3.46, residual support = 13.1: * HN PHE 34 - HN ALA 33 4.43 +/- 0.13 87.001% * 97.4278% (0.49 3.47 13.13) = 99.837% kept HN THR 95 - HN ALA 33 9.58 +/- 1.45 10.726% * 1.1511% (1.00 0.02 0.02) = 0.145% kept HN SER 69 - HN ALA 33 20.39 +/- 1.45 0.950% * 1.0650% (0.92 0.02 0.02) = 0.012% HN VAL 62 - HN ALA 33 19.14 +/- 2.31 1.323% * 0.3561% (0.31 0.02 0.02) = 0.006% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 153 (4.27, 8.29, 124.59 ppm): 19 chemical-shift based assignments, quality = 0.82, support = 5.01, residual support = 28.4: * O HA LEU 90 - HN ALA 91 2.25 +/- 0.10 84.541% * 98.7446% (0.82 10.0 5.02 28.42) = 99.986% kept HA VAL 94 - HN ALA 91 7.92 +/- 1.33 2.949% * 0.1101% (0.91 1.0 0.02 0.02) = 0.004% HA SER 85 - HN ALA 91 10.79 +/- 2.74 2.661% * 0.1099% (0.91 1.0 0.02 0.02) = 0.004% HA ALA 11 - HN ALA 91 12.09 +/- 5.05 3.139% * 0.0340% (0.28 1.0 0.02 0.02) = 0.001% HA ARG+ 84 - HN ALA 91 11.92 +/- 1.69 0.737% * 0.1099% (0.91 1.0 0.02 0.02) = 0.001% HA THR 106 - HN ALA 91 26.26 +/- 7.52 0.891% * 0.0668% (0.55 1.0 0.02 0.02) = 0.001% HA ASN 119 - HN ALA 91 27.09 +/-12.09 1.192% * 0.0453% (0.38 1.0 0.02 0.02) = 0.001% HA VAL 122 - HN ALA 91 26.70 +/-12.12 0.446% * 0.1042% (0.86 1.0 0.02 0.02) = 0.001% HA ASP- 36 - HN ALA 91 13.85 +/- 4.28 0.997% * 0.0376% (0.31 1.0 0.02 0.02) = 0.000% HA CYS 121 - HN ALA 91 27.27 +/-12.97 0.572% * 0.0623% (0.52 1.0 0.02 0.02) = 0.000% HA GLU- 107 - HN ALA 91 25.13 +/- 8.22 0.775% * 0.0453% (0.38 1.0 0.02 0.02) = 0.000% HB3 CYS 121 - HN ALA 91 27.23 +/-12.93 0.434% * 0.0800% (0.66 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN ALA 91 20.99 +/- 3.10 0.156% * 0.1099% (0.91 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HN ALA 91 25.60 +/- 4.64 0.099% * 0.0987% (0.82 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HN ALA 91 24.39 +/- 2.08 0.072% * 0.0800% (0.66 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HN ALA 91 28.13 +/- 2.31 0.048% * 0.0841% (0.70 1.0 0.02 0.02) = 0.000% HA ASN 76 - HN ALA 91 23.84 +/- 2.42 0.080% * 0.0413% (0.34 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN ALA 91 19.51 +/- 3.04 0.159% * 0.0193% (0.16 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN ALA 91 27.84 +/- 2.65 0.051% * 0.0170% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 154 (1.35, 8.29, 124.59 ppm): 6 chemical-shift based assignments, quality = 0.507, support = 0.02, residual support = 0.02: QB ALA 11 - HN ALA 91 10.12 +/- 3.72 37.125% * 14.5732% (0.38 0.02 0.02) = 30.256% kept HG3 LYS+ 81 - HN ALA 91 16.58 +/- 3.79 17.144% * 27.0905% (0.70 0.02 0.02) = 25.973% kept HB3 LEU 17 - HN ALA 91 13.24 +/- 2.43 17.296% * 22.9316% (0.59 0.02 0.02) = 22.180% kept HB3 LYS+ 20 - HN ALA 91 13.60 +/- 2.08 17.386% * 15.8925% (0.41 0.02 0.02) = 15.452% kept HB2 ARG+ 22 - HN ALA 91 19.55 +/- 2.82 5.804% * 13.3041% (0.34 0.02 0.02) = 4.318% kept HG2 LYS+ 78 - HN ALA 91 22.02 +/- 2.58 5.244% * 6.2081% (0.16 0.02 0.02) = 1.821% kept Reference assignment not found: QB ALA 91 - HN ALA 91 Distance limit 3.38 A violated in 19 structures by 5.07 A, eliminated. Peak unassigned. Peak 155 (1.55, 8.29, 124.59 ppm): 9 chemical-shift based assignments, quality = 0.843, support = 4.08, residual support = 28.4: * HB3 LEU 90 - HN ALA 91 3.57 +/- 0.43 87.490% * 97.0592% (0.84 4.08 28.42) = 99.951% kept HD3 LYS+ 81 - HN ALA 91 16.38 +/- 4.42 2.732% * 0.3125% (0.55 0.02 0.02) = 0.010% QB ALA 42 - HN ALA 91 15.89 +/- 2.57 1.460% * 0.4470% (0.79 0.02 0.02) = 0.008% HG LEU 17 - HN ALA 91 13.11 +/- 2.15 2.714% * 0.2310% (0.41 0.02 0.02) = 0.007% HG12 ILE 29 - HN ALA 91 16.59 +/- 2.26 1.365% * 0.4470% (0.79 0.02 0.02) = 0.007% HG13 ILE 29 - HN ALA 91 16.56 +/- 1.87 1.201% * 0.5051% (0.90 0.02 0.02) = 0.007% HB ILE 19 - HN ALA 91 13.20 +/- 1.63 2.222% * 0.2118% (0.38 0.02 0.02) = 0.006% QG2 THR 24 - HN ALA 91 20.40 +/- 2.43 0.616% * 0.5153% (0.91 0.02 0.02) = 0.004% HD3 LYS+ 60 - HN ALA 91 28.86 +/- 2.14 0.201% * 0.2711% (0.48 0.02 0.02) = 0.001% Distance limit 3.99 A violated in 0 structures by 0.02 A, kept. Peak 156 (0.84, 8.29, 124.59 ppm): 9 chemical-shift based assignments, quality = 0.248, support = 3.78, residual support = 28.4: * QD1 LEU 90 - HN ALA 91 4.28 +/- 0.96 31.915% * 60.9528% (0.31 3.82 28.42) = 51.722% kept QD2 LEU 90 - HN ALA 91 3.48 +/- 1.07 51.922% * 34.7961% (0.18 3.75 28.42) = 48.036% kept QG1 VAL 94 - HN ALA 91 7.81 +/- 1.26 7.606% * 0.4559% (0.44 0.02 0.02) = 0.092% QG2 VAL 13 - HN ALA 91 12.60 +/- 2.37 2.200% * 0.9283% (0.91 0.02 0.02) = 0.054% QG1 VAL 13 - HN ALA 91 13.08 +/- 2.53 2.016% * 0.7158% (0.70 0.02 0.02) = 0.038% QD1 ILE 29 - HN ALA 91 14.50 +/- 1.83 1.400% * 0.7158% (0.70 0.02 0.02) = 0.027% HG2 LYS+ 117 - HN ALA 91 26.26 +/-10.15 0.626% * 0.8860% (0.86 0.02 0.02) = 0.015% QD2 LEU 17 - HN ALA 91 11.69 +/- 1.77 1.998% * 0.2604% (0.25 0.02 0.02) = 0.014% QG2 ILE 100 - HN ALA 91 21.08 +/- 1.89 0.317% * 0.2891% (0.28 0.02 0.02) = 0.002% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 157 (8.24, 8.24, 124.61 ppm): 1 diagonal assignment: * HN ALA 11 - HN ALA 11 (0.06) kept Peak 158 (2.06, 8.24, 124.61 ppm): 12 chemical-shift based assignments, quality = 0.22, support = 0.862, residual support = 1.24: HG3 PRO 86 - HN ALA 11 13.54 +/- 5.53 20.036% * 62.7129% (0.25 1.07 1.65) = 74.600% kept HG2 PRO 112 - HN ALA 11 20.52 +/- 8.47 11.548% * 13.5927% (0.22 0.26 0.02) = 9.319% kept HG2 GLN 16 - HN ALA 11 8.80 +/- 2.44 30.956% * 4.8422% (0.09 0.24 0.02) = 8.900% kept HB3 LYS+ 110 - HN ALA 11 21.23 +/- 7.96 8.133% * 10.6252% (0.13 0.35 0.02) = 5.130% kept HD3 LYS+ 110 - HN ALA 11 22.21 +/- 7.91 7.264% * 2.6935% (0.04 0.27 0.02) = 1.162% kept HB ILE 101 - HN ALA 11 19.62 +/- 4.43 6.052% * 0.8915% (0.19 0.02 0.02) = 0.320% kept HB2 GLU- 45 - HN ALA 11 22.26 +/- 2.78 2.018% * 1.3182% (0.28 0.02 0.02) = 0.158% kept HB VAL 62 - HN ALA 11 23.63 +/- 3.26 1.796% * 1.0674% (0.22 0.02 0.02) = 0.114% kept HB3 LYS+ 120 - HN ALA 11 26.82 +/-10.11 2.749% * 0.6043% (0.13 0.02 0.02) = 0.099% HB3 GLU- 54 - HN ALA 11 17.49 +/- 4.83 6.728% * 0.2268% (0.05 0.02 0.02) = 0.091% HB3 GLU- 75 - HN ALA 11 26.10 +/- 2.53 1.222% * 1.1679% (0.24 0.02 0.02) = 0.085% HG3 GLU- 64 - HN ALA 11 25.15 +/- 3.81 1.499% * 0.2574% (0.05 0.02 0.02) = 0.023% Distance limit 5.50 A violated in 12 structures by 2.00 A, kept. Peak 161 (4.81, 8.96, 124.78 ppm): 12 chemical-shift based assignments, quality = 0.746, support = 8.15, residual support = 43.4: * O HA GLU- 18 - HN ILE 19 3.19 +/- 0.28 55.793% * 91.2551% (0.76 10.0 8.29 43.01) = 97.450% kept HA GLU- 18 - HN LEU 17 4.88 +/- 0.43 16.204% * 7.8573% (0.42 1.0 3.08 62.49) = 2.437% kept HA ASN 15 - HN LEU 17 5.34 +/- 0.95 14.639% * 0.3500% (0.06 1.0 0.98 0.02) = 0.098% HA GLU- 18 - HN THR 96 8.96 +/- 1.00 4.096% * 0.0830% (0.69 1.0 0.02 0.02) = 0.007% HB THR 39 - HN THR 96 13.40 +/- 1.83 0.984% * 0.0814% (0.67 1.0 0.02 0.02) = 0.002% HB THR 39 - HN ILE 19 13.16 +/- 0.93 0.864% * 0.0894% (0.74 1.0 0.02 0.02) = 0.001% HA LEU 23 - HN ILE 19 12.84 +/- 0.88 0.910% * 0.0848% (0.70 1.0 0.02 0.02) = 0.001% HA LEU 23 - HN LEU 17 12.54 +/- 1.63 1.186% * 0.0474% (0.39 1.0 0.02 0.02) = 0.001% HA LEU 23 - HN THR 96 14.36 +/- 0.94 0.675% * 0.0771% (0.64 1.0 0.02 0.02) = 0.001% HA ASN 15 - HN ILE 19 8.62 +/- 1.04 2.998% * 0.0128% (0.11 1.0 0.02 0.02) = 0.001% HB THR 39 - HN LEU 17 16.40 +/- 1.42 0.433% * 0.0500% (0.41 1.0 0.02 0.02) = 0.000% HA ASN 15 - HN THR 96 14.61 +/- 2.24 1.219% * 0.0116% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 162 (1.57, 8.96, 124.78 ppm): 30 chemical-shift based assignments, quality = 0.715, support = 6.49, residual support = 107.4: * O HB ILE 19 - HN ILE 19 2.90 +/- 0.37 24.873% * 67.2584% (0.75 10.0 7.08 122.93) = 75.214% kept HG LEU 17 - HN ILE 19 3.43 +/- 1.26 21.438% * 14.9471% (0.75 1.0 4.42 29.80) = 14.406% kept HG LEU 17 - HN LEU 17 3.43 +/- 0.77 19.008% * 10.9129% (0.44 1.0 5.56 113.82) = 9.326% kept HB3 LYS+ 32 - HN LEU 17 5.71 +/- 1.98 12.687% * 1.0021% (0.18 1.0 1.24 2.83) = 0.572% kept HB3 LYS+ 32 - HN ILE 19 6.44 +/- 1.19 2.386% * 1.9116% (0.31 1.0 1.37 2.52) = 0.205% kept HB ILE 19 - HN THR 96 7.48 +/- 0.69 1.621% * 2.2372% (0.73 1.0 0.68 1.58) = 0.163% kept HB ILE 19 - HN LEU 17 6.27 +/- 0.80 2.730% * 0.7011% (0.43 1.0 0.36 29.80) = 0.086% HB3 LEU 90 - HN ILE 19 10.31 +/- 3.56 1.661% * 0.0493% (0.55 1.0 0.02 0.02) = 0.004% HG12 ILE 29 - HN ILE 19 7.58 +/- 0.97 1.303% * 0.0543% (0.60 1.0 0.02 0.02) = 0.003% HG12 ILE 29 - HN LEU 17 6.81 +/- 1.59 2.133% * 0.0315% (0.35 1.0 0.02 30.68) = 0.003% HG13 ILE 29 - HN ILE 19 7.26 +/- 1.13 1.528% * 0.0412% (0.46 1.0 0.02 0.02) = 0.003% HG13 ILE 29 - HN LEU 17 6.83 +/- 1.32 2.097% * 0.0239% (0.27 1.0 0.02 30.68) = 0.002% QB ALA 42 - HN ILE 19 9.25 +/- 0.73 0.744% * 0.0543% (0.60 1.0 0.02 0.02) = 0.002% HG LEU 17 - HN THR 96 10.30 +/- 0.75 0.533% * 0.0661% (0.73 1.0 0.02 0.02) = 0.002% HB3 LEU 90 - HN LEU 17 11.35 +/- 3.94 1.071% * 0.0286% (0.32 1.0 0.02 0.02) = 0.001% HD3 LYS+ 81 - HN THR 96 12.11 +/- 1.98 0.412% * 0.0649% (0.72 1.0 0.02 0.02) = 0.001% HB3 LEU 90 - HN THR 96 12.52 +/- 2.33 0.505% * 0.0481% (0.53 1.0 0.02 0.02) = 0.001% QB ALA 42 - HN THR 96 12.09 +/- 1.51 0.391% * 0.0530% (0.59 1.0 0.02 0.02) = 0.001% HG12 ILE 29 - HN THR 96 11.98 +/- 1.02 0.355% * 0.0530% (0.59 1.0 0.02 0.02) = 0.001% HD3 LYS+ 81 - HN ILE 19 14.49 +/- 1.43 0.227% * 0.0665% (0.74 1.0 0.02 0.02) = 0.001% HG13 ILE 29 - HN THR 96 11.70 +/- 1.09 0.363% * 0.0402% (0.45 1.0 0.02 0.02) = 0.001% QB ALA 42 - HN LEU 17 11.12 +/- 1.34 0.411% * 0.0315% (0.35 1.0 0.02 0.02) = 0.001% QG2 THR 24 - HN ILE 19 13.86 +/- 1.08 0.260% * 0.0330% (0.37 1.0 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN ILE 19 19.23 +/- 1.71 0.118% * 0.0677% (0.75 1.0 0.02 0.02) = 0.000% QG2 THR 24 - HN THR 96 15.18 +/- 1.15 0.220% * 0.0322% (0.36 1.0 0.02 0.02) = 0.000% HB3 LYS+ 32 - HN THR 96 13.68 +/- 1.39 0.249% * 0.0272% (0.30 1.0 0.02 0.02) = 0.000% QG2 THR 24 - HN LEU 17 13.09 +/- 1.79 0.341% * 0.0192% (0.21 1.0 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN LEU 17 19.15 +/- 2.56 0.151% * 0.0393% (0.44 1.0 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN THR 96 22.47 +/- 1.63 0.073% * 0.0661% (0.73 1.0 0.02 0.02) = 0.000% HD3 LYS+ 81 - HN LEU 17 18.21 +/- 1.87 0.112% * 0.0386% (0.43 1.0 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 163 (4.88, 8.96, 124.78 ppm): 9 chemical-shift based assignments, quality = 0.583, support = 5.7, residual support = 98.5: * O HA ILE 19 - HN ILE 19 2.91 +/- 0.03 40.453% * 69.8392% (0.70 10.0 6.17 122.93) = 75.190% kept O HA THR 96 - HN THR 96 2.87 +/- 0.07 42.259% * 20.5237% (0.20 10.0 4.40 26.36) = 23.083% kept HA ILE 19 - HN THR 96 5.47 +/- 0.60 6.828% * 9.4616% (0.68 1.0 2.78 1.58) = 1.719% kept HA ILE 19 - HN LEU 17 6.83 +/- 0.71 3.733% * 0.0405% (0.40 1.0 0.02 29.80) = 0.004% HA THR 96 - HN ILE 19 7.59 +/- 0.85 2.651% * 0.0210% (0.21 1.0 0.02 1.58) = 0.001% HA THR 96 - HN LEU 17 10.46 +/- 1.98 2.750% * 0.0122% (0.12 1.0 0.02 0.02) = 0.001% HA ASP- 115 - HN LEU 17 19.83 +/- 7.33 0.790% * 0.0231% (0.23 1.0 0.02 0.02) = 0.000% HA ASP- 115 - HN ILE 19 20.82 +/- 7.47 0.313% * 0.0398% (0.40 1.0 0.02 0.02) = 0.000% HA ASP- 115 - HN THR 96 23.94 +/- 7.99 0.221% * 0.0388% (0.39 1.0 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 164 (8.96, 8.96, 124.78 ppm): 3 diagonal assignments: HN THR 96 - HN THR 96 (0.51) kept * HN ILE 19 - HN ILE 19 (0.46) kept HN LEU 17 - HN LEU 17 (0.44) kept Peak 166 (1.13, 8.96, 124.78 ppm): 15 chemical-shift based assignments, quality = 0.383, support = 2.85, residual support = 3.52: * QB ALA 33 - HN ILE 19 6.04 +/- 0.95 18.568% * 35.7776% (0.29 4.30 5.83) = 34.572% kept HG3 LYS+ 32 - HN LEU 17 5.12 +/- 1.90 29.208% * 17.6502% (0.39 1.59 2.83) = 26.829% kept HG3 LYS+ 32 - HN ILE 19 6.39 +/- 1.65 15.379% * 26.2072% (0.70 1.32 2.52) = 20.974% kept QB ALA 33 - HN LEU 17 6.63 +/- 1.93 19.128% * 17.5122% (0.16 3.77 1.27) = 17.432% kept HD3 LYS+ 111 - HN ILE 19 20.03 +/- 6.31 1.476% * 0.4275% (0.76 0.02 0.02) = 0.033% HG3 LYS+ 32 - HN THR 96 13.61 +/- 1.91 1.294% * 0.3614% (0.64 0.02 0.02) = 0.024% QG2 THR 79 - HN THR 96 10.58 +/- 1.83 3.935% * 0.1120% (0.20 0.02 0.02) = 0.023% QB ALA 33 - HN THR 96 10.70 +/- 1.34 2.863% * 0.1512% (0.27 0.02 0.02) = 0.023% HD3 LYS+ 111 - HN LEU 17 19.28 +/- 6.46 1.591% * 0.2389% (0.42 0.02 0.02) = 0.020% QG2 THR 61 - HN ILE 19 15.95 +/- 1.43 0.876% * 0.3973% (0.70 0.02 0.02) = 0.018% QG2 THR 79 - HN ILE 19 11.08 +/- 0.74 2.504% * 0.1232% (0.22 0.02 0.02) = 0.016% HD3 LYS+ 111 - HN THR 96 22.62 +/- 5.93 0.585% * 0.3889% (0.69 0.02 0.02) = 0.012% QG2 THR 61 - HN THR 96 19.29 +/- 1.26 0.550% * 0.3614% (0.64 0.02 0.02) = 0.010% QG2 THR 61 - HN LEU 17 15.82 +/- 1.87 0.885% * 0.2220% (0.39 0.02 0.02) = 0.010% QG2 THR 79 - HN LEU 17 14.04 +/- 1.17 1.157% * 0.0688% (0.12 0.02 0.02) = 0.004% Distance limit 4.65 A violated in 0 structures by 0.09 A, kept. Peak 167 (0.67, 8.96, 124.78 ppm): 21 chemical-shift based assignments, quality = 0.336, support = 6.84, residual support = 111.4: HG12 ILE 19 - HN ILE 19 2.54 +/- 0.91 38.529% * 31.7298% (0.37 7.29 122.93) = 60.857% kept * QD1 ILE 19 - HN ILE 19 3.06 +/- 0.55 23.530% * 25.1236% (0.28 7.49 122.93) = 29.428% kept QG2 VAL 94 - HN ILE 19 5.11 +/- 0.99 6.613% * 10.4377% (0.34 2.60 0.38) = 3.436% kept QG2 VAL 94 - HN THR 96 5.50 +/- 1.12 7.529% * 6.6480% (0.33 1.70 0.22) = 2.492% kept QD1 ILE 19 - HN THR 96 6.44 +/- 0.83 2.329% * 8.9151% (0.28 2.72 1.58) = 1.034% kept HG12 ILE 19 - HN THR 96 7.98 +/- 1.30 2.384% * 8.0375% (0.36 1.89 1.58) = 0.954% kept QG2 VAL 94 - HN LEU 17 6.77 +/- 1.79 7.771% * 2.1019% (0.20 0.90 4.00) = 0.813% kept QD1 ILE 19 - HN LEU 17 6.21 +/- 0.67 4.565% * 2.6553% (0.16 1.36 29.80) = 0.603% kept HG12 ILE 19 - HN LEU 17 6.18 +/- 0.91 2.358% * 3.0902% (0.21 1.22 29.80) = 0.363% kept QG2 ILE 68 - HN THR 96 9.95 +/- 1.46 1.033% * 0.0782% (0.33 0.02 0.02) = 0.004% QG2 ILE 48 - HN ILE 19 12.10 +/- 1.18 0.341% * 0.1705% (0.72 0.02 0.02) = 0.003% QG1 VAL 62 - HN ILE 19 14.18 +/- 2.51 0.283% * 0.1691% (0.71 0.02 0.02) = 0.002% QG2 ILE 48 - HN LEU 17 11.56 +/- 1.93 0.472% * 0.0989% (0.42 0.02 0.02) = 0.002% QG1 VAL 62 - HN THR 96 16.42 +/- 3.20 0.190% * 0.1650% (0.70 0.02 0.02) = 0.002% QG2 ILE 101 - HN ILE 19 12.64 +/- 1.83 0.368% * 0.0735% (0.31 0.02 0.02) = 0.001% QG2 ILE 68 - HN ILE 19 13.25 +/- 0.91 0.302% * 0.0802% (0.34 0.02 0.02) = 0.001% QG2 ILE 101 - HN THR 96 12.83 +/- 1.84 0.328% * 0.0717% (0.30 0.02 0.02) = 0.001% QG1 VAL 62 - HN LEU 17 14.89 +/- 2.30 0.239% * 0.0981% (0.41 0.02 0.02) = 0.001% QG2 ILE 48 - HN THR 96 16.42 +/- 0.78 0.134% * 0.1664% (0.70 0.02 0.02) = 0.001% QG2 ILE 101 - HN LEU 17 12.81 +/- 2.21 0.509% * 0.0426% (0.18 0.02 0.02) = 0.001% QG2 ILE 68 - HN LEU 17 15.33 +/- 1.35 0.193% * 0.0465% (0.20 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 168 (2.02, 8.96, 124.78 ppm): 45 chemical-shift based assignments, quality = 0.665, support = 5.65, residual support = 39.0: * HB2 GLU- 18 - HN ILE 19 4.23 +/- 0.41 23.976% * 51.3726% (0.70 6.38 43.01) = 83.036% kept HB3 PRO 31 - HN ILE 19 8.31 +/- 1.25 3.953% * 21.3618% (0.70 2.65 0.38) = 5.693% kept HB2 GLU- 18 - HN LEU 17 6.52 +/- 0.59 7.741% * 9.8337% (0.40 2.11 62.49) = 5.132% kept HB3 PRO 31 - HN LEU 17 6.67 +/- 1.59 9.011% * 8.2136% (0.40 1.76 1.32) = 4.990% kept HB2 GLU- 18 - HN THR 96 9.37 +/- 1.35 2.586% * 4.9093% (0.68 0.63 0.02) = 0.856% kept HG3 PRO 112 - HN LEU 17 17.45 +/- 6.89 6.795% * 0.0908% (0.39 0.02 0.02) = 0.042% HG2 PRO 112 - HN LEU 17 16.81 +/- 6.93 6.081% * 0.0595% (0.26 0.02 0.02) = 0.024% HB2 HIS+ 14 - HN LEU 17 8.68 +/- 1.15 3.459% * 0.0845% (0.37 0.02 0.02) = 0.020% HB3 GLU- 10 - HN LEU 17 10.69 +/- 2.35 2.517% * 0.0878% (0.38 0.02 0.02) = 0.015% HB3 PRO 31 - HN THR 96 13.42 +/- 2.99 1.311% * 0.1571% (0.68 0.02 0.02) = 0.014% HB3 GLU- 10 - HN ILE 19 12.50 +/- 2.43 1.331% * 0.1513% (0.65 0.02 0.02) = 0.014% HB2 HIS+ 14 - HN ILE 19 12.08 +/- 1.44 1.247% * 0.1457% (0.63 0.02 0.02) = 0.012% HG3 PRO 112 - HN ILE 19 18.12 +/- 6.48 1.017% * 0.1564% (0.68 0.02 0.02) = 0.011% HB3 GLU- 107 - HN LEU 17 18.51 +/- 6.25 1.500% * 0.1010% (0.44 0.02 0.02) = 0.010% HG2 PRO 116 - HN LEU 17 19.13 +/- 7.68 1.449% * 0.1012% (0.44 0.02 0.02) = 0.010% HB3 GLU- 107 - HN ILE 19 19.05 +/- 5.77 0.803% * 0.1740% (0.75 0.02 0.02) = 0.009% HB3 LYS+ 110 - HN THR 96 21.65 +/- 6.84 1.928% * 0.0700% (0.30 0.02 0.02) = 0.009% HG3 PRO 86 - HN ILE 19 9.96 +/- 2.91 5.015% * 0.0236% (0.10 0.02 0.02) = 0.008% HG2 PRO 112 - HN ILE 19 17.54 +/- 6.50 1.046% * 0.1026% (0.44 0.02 0.02) = 0.007% HG2 PRO 116 - HN ILE 19 19.90 +/- 7.77 0.611% * 0.1744% (0.75 0.02 0.02) = 0.007% HB3 GLU- 10 - HN THR 96 15.94 +/- 3.11 0.661% * 0.1476% (0.64 0.02 0.02) = 0.007% HB3 LYS+ 110 - HN ILE 19 19.37 +/- 6.28 1.225% * 0.0717% (0.31 0.02 0.02) = 0.006% HG2 PRO 116 - HN THR 96 23.14 +/- 7.94 0.456% * 0.1702% (0.74 0.02 0.02) = 0.005% HB3 GLU- 107 - HN THR 96 20.00 +/- 6.16 0.452% * 0.1698% (0.73 0.02 0.02) = 0.005% HB3 GLU- 75 - HN THR 96 13.12 +/- 2.34 1.131% * 0.0662% (0.29 0.02 0.02) = 0.005% HB3 GLU- 54 - HN ILE 19 16.27 +/- 2.36 0.536% * 0.1333% (0.58 0.02 0.02) = 0.005% HB3 GLU- 54 - HN LEU 17 14.34 +/- 2.62 0.847% * 0.0773% (0.33 0.02 0.02) = 0.004% HG3 PRO 86 - HN THR 96 9.52 +/- 1.56 2.591% * 0.0230% (0.10 0.02 0.02) = 0.004% HB3 GLU- 64 - HN ILE 19 17.83 +/- 1.78 0.360% * 0.1513% (0.65 0.02 0.02) = 0.004% HB2 HIS+ 14 - HN THR 96 18.12 +/- 2.64 0.377% * 0.1421% (0.62 0.02 0.02) = 0.004% HB3 MET 118 - HN ILE 19 22.40 +/- 7.57 0.310% * 0.1457% (0.63 0.02 0.02) = 0.003% HB3 MET 118 - HN THR 96 25.67 +/- 8.82 0.310% * 0.1421% (0.62 0.02 0.02) = 0.003% HG3 PRO 86 - HN LEU 17 11.87 +/- 3.55 3.037% * 0.0137% (0.06 0.02 0.02) = 0.003% HG3 PRO 112 - HN THR 96 20.72 +/- 5.35 0.268% * 0.1526% (0.66 0.02 0.02) = 0.003% HG3 GLU- 64 - HN ILE 19 18.65 +/- 2.06 0.322% * 0.1266% (0.55 0.02 0.02) = 0.003% HB3 LYS+ 110 - HN LEU 17 18.70 +/- 5.78 0.922% * 0.0416% (0.18 0.02 0.02) = 0.003% HB3 GLU- 75 - HN ILE 19 16.52 +/- 1.73 0.541% * 0.0679% (0.29 0.02 0.02) = 0.002% HB3 GLU- 64 - HN THR 96 20.12 +/- 1.78 0.236% * 0.1476% (0.64 0.02 0.02) = 0.002% HG2 PRO 112 - HN THR 96 20.34 +/- 5.56 0.318% * 0.1001% (0.43 0.02 0.02) = 0.002% HB3 GLU- 64 - HN LEU 17 18.16 +/- 2.21 0.360% * 0.0878% (0.38 0.02 0.02) = 0.002% HB3 MET 118 - HN LEU 17 21.41 +/- 7.13 0.349% * 0.0845% (0.37 0.02 0.02) = 0.002% HB3 GLU- 54 - HN THR 96 20.71 +/- 2.38 0.225% * 0.1300% (0.56 0.02 0.02) = 0.002% HG3 GLU- 64 - HN THR 96 21.23 +/- 1.85 0.198% * 0.1236% (0.53 0.02 0.02) = 0.002% HG3 GLU- 64 - HN LEU 17 18.91 +/- 2.49 0.329% * 0.0735% (0.32 0.02 0.02) = 0.002% HB3 GLU- 75 - HN LEU 17 19.93 +/- 1.81 0.263% * 0.0394% (0.17 0.02 0.02) = 0.001% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 169 (7.20, 7.21, 124.79 ppm): 1 diagonal assignment: * HN TRP 51 - HN TRP 51 (0.92) kept Peak 170 (3.69, 7.21, 124.79 ppm): 3 chemical-shift based assignments, quality = 0.683, support = 4.59, residual support = 100.3: * O HB2 TRP 51 - HN TRP 51 2.67 +/- 0.36 99.262% * 99.8622% (0.68 10.0 4.59 100.27) = 100.000% kept HA LYS+ 81 - HN TRP 51 19.20 +/- 0.96 0.314% * 0.0882% (0.60 1.0 0.02 0.02) = 0.000% HB3 SER 69 - HN TRP 51 17.62 +/- 1.65 0.423% * 0.0496% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.01 A, kept. Peak 171 (3.02, 7.21, 124.79 ppm): 1 chemical-shift based assignment, quality = 0.986, support = 0.02, residual support = 0.02: HB3 HIS+ 14 - HN TRP 51 13.23 +/- 3.38 100.000% *100.0000% (0.99 0.02 0.02) = 100.000% kept Reference assignment not found: HB3 TRP 51 - HN TRP 51 Distance limit 3.50 A violated in 20 structures by 9.72 A, eliminated. Peak unassigned. Peak 172 (8.33, 7.21, 124.79 ppm): 7 chemical-shift based assignments, quality = 0.96, support = 4.78, residual support = 14.5: * T HN GLU- 50 - HN TRP 51 2.36 +/- 0.63 93.319% * 99.6758% (0.96 10.00 4.78 14.53) = 99.995% kept HN GLY 114 - HN TRP 51 15.80 +/- 7.07 3.693% * 0.0896% (0.86 1.00 0.02 0.02) = 0.004% HN VAL 99 - HN TRP 51 11.83 +/- 0.93 1.123% * 0.0425% (0.41 1.00 0.02 5.15) = 0.001% HN GLU- 109 - HN TRP 51 16.72 +/- 4.01 0.591% * 0.0503% (0.48 1.00 0.02 0.02) = 0.000% HN ASN 76 - HN TRP 51 19.45 +/- 1.16 0.255% * 0.0789% (0.76 1.00 0.02 0.02) = 0.000% HN ALA 103 - HN TRP 51 17.14 +/- 1.79 0.459% * 0.0425% (0.41 1.00 0.02 0.02) = 0.000% HN LYS+ 108 - HN TRP 51 16.56 +/- 3.90 0.561% * 0.0204% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 173 (4.38, 7.21, 124.79 ppm): 14 chemical-shift based assignments, quality = 0.76, support = 5.71, residual support = 100.2: * O HA TRP 51 - HN TRP 51 2.86 +/- 0.07 65.372% * 98.9333% (0.76 10.0 5.71 100.27) = 99.961% kept HA ASN 57 - HN TRP 51 8.98 +/- 3.61 15.546% * 0.0889% (0.68 1.0 0.02 0.02) = 0.021% HA PRO 112 - HN TRP 51 15.37 +/- 6.08 9.910% * 0.0442% (0.34 1.0 0.02 0.10) = 0.007% HA LYS+ 60 - HN TRP 51 10.62 +/- 1.81 1.698% * 0.1037% (0.80 1.0 0.02 0.02) = 0.003% HA SER 27 - HN TRP 51 12.77 +/- 1.47 0.917% * 0.1195% (0.92 1.0 0.02 0.02) = 0.002% HB THR 61 - HN TRP 51 10.90 +/- 1.46 1.529% * 0.0681% (0.52 1.0 0.02 0.02) = 0.002% HA2 GLY 26 - HN TRP 51 11.68 +/- 2.28 1.429% * 0.0532% (0.41 1.0 0.02 0.02) = 0.001% HA PRO 116 - HN TRP 51 18.36 +/- 7.55 1.646% * 0.0360% (0.28 1.0 0.02 0.02) = 0.001% HA THR 95 - HN TRP 51 15.83 +/- 1.08 0.402% * 0.0837% (0.64 1.0 0.02 0.02) = 0.001% HA ALA 37 - HN TRP 51 17.59 +/- 0.92 0.286% * 0.1161% (0.89 1.0 0.02 0.02) = 0.001% HA SER 88 - HN TRP 51 19.68 +/- 2.77 0.253% * 0.1269% (0.98 1.0 0.02 0.02) = 0.000% HA ALA 91 - HN TRP 51 20.60 +/- 2.72 0.245% * 0.1295% (1.00 1.0 0.02 0.02) = 0.000% HA PRO 104 - HN TRP 51 17.96 +/- 2.93 0.398% * 0.0681% (0.52 1.0 0.02 0.02) = 0.000% HA PRO 86 - HN TRP 51 17.63 +/- 3.18 0.369% * 0.0288% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 174 (2.34, 7.21, 124.79 ppm): 6 chemical-shift based assignments, quality = 0.388, support = 3.29, residual support = 14.1: * HG3 GLU- 50 - HN TRP 51 4.11 +/- 1.00 67.561% * 84.9819% (0.37 3.39 14.53) = 96.849% kept HG2 PRO 112 - HN TRP 51 14.36 +/- 6.07 14.907% * 11.2328% (0.83 0.20 0.10) = 2.825% kept HG3 GLU- 56 - HN TRP 51 10.41 +/- 2.31 10.700% * 1.3096% (0.98 0.02 0.02) = 0.236% kept HB2 GLU- 64 - HN TRP 51 12.39 +/- 1.93 4.187% * 0.7029% (0.52 0.02 0.02) = 0.050% HB2 TYR 83 - HN TRP 51 16.45 +/- 1.90 1.520% * 1.0698% (0.80 0.02 0.02) = 0.027% HB3 PRO 86 - HN TRP 51 18.79 +/- 3.40 1.124% * 0.7029% (0.52 0.02 0.02) = 0.013% Distance limit 4.71 A violated in 0 structures by 0.08 A, kept. Peak 175 (7.47, 7.21, 124.79 ppm): 1 chemical-shift based assignment, quality = 0.373, support = 4.71, residual support = 100.3: * HE3 TRP 51 - HN TRP 51 4.68 +/- 0.55 100.000% *100.0000% (0.37 4.71 100.27) = 100.000% kept Distance limit 4.59 A violated in 0 structures by 0.28 A, kept. Peak 176 (3.40, 7.21, 124.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HA ILE 48 - HN TRP 51 Peak unassigned. Peak 178 (4.94, 9.47, 124.72 ppm): 4 chemical-shift based assignments, quality = 0.688, support = 2.84, residual support = 20.8: * O HA HIS+ 98 - HN HIS+ 98 2.88 +/- 0.06 36.497% * 79.9752% (0.89 10.0 3.12 27.35) = 70.221% kept O HA MET 97 - HN HIS+ 98 2.41 +/- 0.16 62.343% * 19.8535% (0.22 10.0 2.17 5.48) = 29.777% kept HA ILE 101 - HN HIS+ 98 10.20 +/- 0.52 0.864% * 0.0890% (0.99 1.0 0.02 0.02) = 0.002% HA ALA 33 - HN HIS+ 98 14.74 +/- 1.02 0.296% * 0.0823% (0.91 1.0 0.02 0.02) = 0.001% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 179 (2.91, 9.47, 124.72 ppm): 5 chemical-shift based assignments, quality = 0.918, support = 2.94, residual support = 27.3: * O HB2 HIS+ 98 - HN HIS+ 98 3.19 +/- 0.50 96.743% * 99.6670% (0.92 10.0 2.94 27.35) = 99.997% kept HE3 LYS+ 81 - HN HIS+ 98 16.40 +/- 1.67 0.939% * 0.1080% (1.00 1.0 0.02 0.02) = 0.001% HB3 ASN 57 - HN HIS+ 98 17.07 +/- 2.66 0.805% * 0.1070% (0.99 1.0 0.02 0.02) = 0.001% HB2 CYS 121 - HN HIS+ 98 23.93 +/- 8.33 0.793% * 0.0655% (0.60 1.0 0.02 0.02) = 0.001% HE3 LYS+ 60 - HN HIS+ 98 17.88 +/- 2.01 0.720% * 0.0526% (0.48 1.0 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 180 (1.64, 9.47, 124.72 ppm): 13 chemical-shift based assignments, quality = 0.527, support = 3.33, residual support = 25.5: * HB ILE 68 - HN HIS+ 98 3.83 +/- 1.13 35.899% * 33.9368% (0.41 4.00 41.29) = 48.212% kept HB3 MET 97 - HN HIS+ 98 4.17 +/- 0.34 28.265% * 24.8378% (0.34 3.53 5.48) = 27.782% kept HG2 ARG+ 22 - HN HIS+ 98 6.33 +/- 2.28 16.322% * 36.5166% (0.99 1.77 17.30) = 23.587% kept HB ILE 100 - HN HIS+ 98 9.57 +/- 0.82 2.503% * 2.1640% (0.45 0.23 0.02) = 0.214% kept HG LEU 23 - HN HIS+ 98 10.08 +/- 0.97 1.948% * 1.2673% (0.52 0.12 3.49) = 0.098% HG12 ILE 101 - HN HIS+ 98 8.64 +/- 2.06 4.560% * 0.1850% (0.45 0.02 0.02) = 0.033% HB3 LYS+ 66 - HN HIS+ 98 9.52 +/- 1.44 2.906% * 0.2009% (0.48 0.02 0.02) = 0.023% HG LEU 43 - HN HIS+ 98 8.72 +/- 0.85 3.260% * 0.1697% (0.41 0.02 0.02) = 0.022% HG3 ARG+ 84 - HN HIS+ 98 11.59 +/- 1.45 1.564% * 0.2835% (0.68 0.02 0.02) = 0.018% HG3 LYS+ 78 - HN HIS+ 98 12.26 +/- 1.55 1.330% * 0.0817% (0.20 0.02 0.02) = 0.004% HB VAL 122 - HN HIS+ 98 23.86 +/- 7.94 0.460% * 0.1697% (0.41 0.02 0.02) = 0.003% HB3 LYS+ 81 - HN HIS+ 98 14.41 +/- 1.56 0.809% * 0.0723% (0.17 0.02 0.02) = 0.002% HB3 MET 126 - HN HIS+ 98 30.60 +/-10.32 0.174% * 0.1148% (0.28 0.02 0.02) = 0.001% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 181 (8.87, 9.47, 124.72 ppm): 2 chemical-shift based assignments, quality = 0.941, support = 4.01, residual support = 41.3: * T HN ILE 68 - HN HIS+ 98 3.39 +/- 1.24 98.824% * 99.9233% (0.94 10.00 4.01 41.29) = 99.999% kept HN ASP- 36 - HN HIS+ 98 18.71 +/- 1.01 1.176% * 0.0767% (0.72 1.00 0.02 0.02) = 0.001% Distance limit 4.74 A violated in 0 structures by 0.12 A, kept. Peak 182 (3.13, 9.47, 124.72 ppm): 5 chemical-shift based assignments, quality = 0.644, support = 2.94, residual support = 27.3: * O HB3 HIS+ 98 - HN HIS+ 98 2.79 +/- 0.49 91.581% * 99.4932% (0.64 10.0 2.94 27.35) = 99.987% kept HE3 LYS+ 72 - HN HIS+ 98 12.26 +/- 1.73 4.028% * 0.1524% (0.99 1.0 0.02 0.02) = 0.007% HE3 LYS+ 108 - HN HIS+ 98 18.31 +/- 5.49 2.380% * 0.1535% (0.99 1.0 0.02 0.02) = 0.004% HE3 LYS+ 117 - HN HIS+ 98 23.12 +/- 6.58 1.193% * 0.1535% (0.99 1.0 0.02 0.02) = 0.002% HB3 ASP- 25 - HN HIS+ 98 15.21 +/- 1.52 0.818% * 0.0475% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 183 (4.80, 9.47, 124.72 ppm): 4 chemical-shift based assignments, quality = 0.885, support = 0.02, residual support = 2.01: HA LEU 23 - HN HIS+ 98 9.86 +/- 0.71 48.024% * 35.1234% (0.99 0.02 3.49) = 57.482% kept HA GLU- 18 - HN HIS+ 98 12.94 +/- 0.82 22.048% * 28.1872% (0.80 0.02 0.02) = 21.178% kept HB THR 39 - HN HIS+ 98 13.56 +/- 0.93 19.473% * 26.9020% (0.76 0.02 0.02) = 17.852% kept HA ASN 15 - HN HIS+ 98 17.23 +/- 1.76 10.456% * 9.7873% (0.28 0.02 0.02) = 3.487% kept Distance limit 4.92 A violated in 20 structures by 4.34 A, eliminated. Peak unassigned. Peak 184 (0.70, 9.47, 124.72 ppm): 10 chemical-shift based assignments, quality = 0.81, support = 1.23, residual support = 26.4: * QG2 ILE 68 - HN HIS+ 98 4.94 +/- 0.97 29.088% * 54.2697% (0.80 1.50 41.29) = 63.715% kept QG2 THR 96 - HN HIS+ 98 5.09 +/- 0.81 26.659% * 30.8093% (0.83 0.82 0.25) = 33.151% kept QG2 ILE 101 - HN HIS+ 98 8.49 +/- 0.80 5.510% * 7.0584% (0.98 0.16 0.02) = 1.570% kept QD1 ILE 19 - HN HIS+ 98 8.79 +/- 0.74 5.469% * 4.1409% (0.86 0.11 0.02) = 0.914% kept HG LEU 74 - HN HIS+ 98 6.70 +/- 1.55 17.550% * 0.3082% (0.34 0.02 0.02) = 0.218% kept QG1 VAL 65 - HN HIS+ 98 10.12 +/- 1.44 4.536% * 0.8721% (0.96 0.02 0.02) = 0.160% kept QG2 VAL 94 - HN HIS+ 98 9.87 +/- 1.35 3.660% * 0.7236% (0.80 0.02 0.02) = 0.107% kept HG12 ILE 19 - HN HIS+ 98 10.28 +/- 0.85 3.060% * 0.6906% (0.76 0.02 0.02) = 0.085% QG2 ILE 48 - HN HIS+ 98 13.59 +/- 1.09 1.345% * 0.8759% (0.96 0.02 0.02) = 0.048% QG1 VAL 62 - HN HIS+ 98 12.40 +/- 3.15 3.124% * 0.2513% (0.28 0.02 0.02) = 0.032% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 186 (3.91, 8.93, 124.84 ppm): 8 chemical-shift based assignments, quality = 0.519, support = 3.37, residual support = 26.4: * O HB THR 96 - HN THR 96 2.41 +/- 0.28 89.061% * 99.7457% (0.52 10.0 3.37 26.36) = 99.997% kept HD2 PRO 86 - HN THR 96 7.30 +/- 1.91 5.098% * 0.0305% (0.16 1.0 0.02 0.02) = 0.002% HB2 SER 77 - HN THR 96 16.74 +/- 1.96 0.333% * 0.1528% (0.79 1.0 0.02 0.02) = 0.001% HB THR 96 - HN LEU 17 12.85 +/- 1.83 1.187% * 0.0153% (0.08 1.0 0.02 0.02) = 0.000% HD2 PRO 86 - HN LEU 17 11.58 +/- 3.08 1.843% * 0.0047% (0.02 1.0 0.02 0.02) = 0.000% HD2 PRO 116 - HN LEU 17 19.28 +/- 7.50 2.128% * 0.0037% (0.02 1.0 0.02 0.02) = 0.000% HD2 PRO 116 - HN THR 96 23.41 +/- 7.67 0.229% * 0.0238% (0.12 1.0 0.02 0.02) = 0.000% HB2 SER 77 - HN LEU 17 23.43 +/- 1.48 0.120% * 0.0235% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 187 (8.93, 8.93, 124.84 ppm): 2 diagonal assignments: * HN THR 96 - HN THR 96 (0.64) kept HN LEU 17 - HN LEU 17 (0.04) kept Peak 188 (1.08, 8.93, 124.84 ppm): 4 chemical-shift based assignments, quality = 0.793, support = 4.83, residual support = 19.4: * QG2 THR 95 - HN THR 96 2.78 +/- 0.44 91.353% * 96.8832% (0.79 4.83 19.45) = 99.810% kept QG2 THR 95 - HN LEU 17 8.92 +/- 1.18 5.585% * 2.9728% (0.12 0.96 1.46) = 0.187% kept QG2 THR 79 - HN THR 96 10.58 +/- 1.83 2.104% * 0.1248% (0.25 0.02 0.02) = 0.003% QG2 THR 79 - HN LEU 17 14.04 +/- 1.17 0.958% * 0.0192% (0.04 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 189 (4.87, 8.93, 124.84 ppm): 6 chemical-shift based assignments, quality = 0.517, support = 4.37, residual support = 25.9: * O HA THR 96 - HN THR 96 2.87 +/- 0.07 74.621% * 89.0148% (0.52 10.0 4.40 26.36) = 98.047% kept HA ILE 19 - HN THR 96 5.47 +/- 0.60 12.212% * 10.8171% (0.45 1.0 2.78 1.58) = 1.950% kept HA ILE 19 - HN LEU 17 6.83 +/- 0.71 6.599% * 0.0120% (0.07 1.0 0.02 29.80) = 0.001% HA THR 96 - HN LEU 17 10.46 +/- 1.98 4.768% * 0.0137% (0.08 1.0 0.02 0.02) = 0.001% HA ASP- 115 - HN THR 96 23.94 +/- 7.99 0.382% * 0.1234% (0.72 1.0 0.02 0.02) = 0.001% HA ASP- 115 - HN LEU 17 19.83 +/- 7.33 1.417% * 0.0190% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 190 (0.71, 8.93, 124.84 ppm): 24 chemical-shift based assignments, quality = 0.73, support = 3.47, residual support = 22.6: * QG2 THR 96 - HN THR 96 3.44 +/- 0.46 33.247% * 52.7952% (0.80 3.73 26.36) = 84.178% kept QD1 ILE 19 - HN THR 96 6.44 +/- 0.83 6.477% * 20.2800% (0.42 2.72 1.58) = 6.299% kept QG2 VAL 94 - HN THR 96 5.50 +/- 1.12 11.411% * 10.7880% (0.36 1.70 0.22) = 5.904% kept HG12 ILE 19 - HN THR 96 7.98 +/- 1.30 4.019% * 11.0159% (0.33 1.89 1.58) = 2.123% kept QD1 ILE 19 - HN LEU 17 6.21 +/- 0.67 7.552% * 1.5621% (0.06 1.36 29.80) = 0.566% kept QG2 VAL 94 - HN LEU 17 6.77 +/- 1.79 10.963% * 0.8821% (0.06 0.90 4.00) = 0.464% kept HG12 ILE 19 - HN LEU 17 6.18 +/- 0.91 7.165% * 1.0953% (0.05 1.22 29.80) = 0.376% kept HG LEU 74 - HN THR 96 10.00 +/- 2.42 3.051% * 0.1944% (0.55 0.02 0.02) = 0.028% QG2 ILE 101 - HN THR 96 12.83 +/- 1.84 1.018% * 0.2796% (0.79 0.02 0.02) = 0.014% QG2 ILE 68 - HN THR 96 9.95 +/- 1.46 1.724% * 0.1269% (0.36 0.02 0.02) = 0.010% QG1 VAL 40 - HN THR 96 10.69 +/- 1.73 1.722% * 0.0787% (0.22 0.02 0.02) = 0.006% QG1 VAL 65 - HN THR 96 14.48 +/- 1.18 0.501% * 0.2678% (0.76 0.02 0.02) = 0.006% QG2 ILE 101 - HN LEU 17 12.81 +/- 2.21 2.378% * 0.0430% (0.12 0.02 0.02) = 0.005% QD1 ILE 68 - HN THR 96 10.60 +/- 1.08 1.344% * 0.0706% (0.20 0.02 0.02) = 0.005% QG2 ILE 48 - HN THR 96 16.42 +/- 0.78 0.330% * 0.2588% (0.73 0.02 0.02) = 0.004% QG2 THR 96 - HN LEU 17 10.85 +/- 1.87 1.620% * 0.0435% (0.12 0.02 0.02) = 0.003% QG2 ILE 48 - HN LEU 17 11.56 +/- 1.93 1.126% * 0.0398% (0.11 0.02 0.02) = 0.002% QG2 VAL 65 - HN THR 96 13.70 +/- 1.70 0.622% * 0.0560% (0.16 0.02 0.02) = 0.002% QG1 VAL 65 - HN LEU 17 12.59 +/- 2.02 0.843% * 0.0412% (0.12 0.02 0.02) = 0.002% HG LEU 74 - HN LEU 17 14.76 +/- 1.64 0.466% * 0.0299% (0.08 0.02 0.02) = 0.001% QG2 VAL 65 - HN LEU 17 12.28 +/- 2.44 0.973% * 0.0086% (0.02 0.02 0.02) = 0.000% QG2 ILE 68 - HN LEU 17 15.33 +/- 1.35 0.389% * 0.0195% (0.06 0.02 0.02) = 0.000% QG1 VAL 40 - HN LEU 17 13.93 +/- 1.04 0.538% * 0.0121% (0.03 0.02 0.02) = 0.000% QD1 ILE 68 - HN LEU 17 14.12 +/- 1.34 0.522% * 0.0109% (0.03 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 191 (1.65, 8.93, 124.84 ppm): 26 chemical-shift based assignments, quality = 0.337, support = 3.21, residual support = 7.78: HB3 MET 97 - HN THR 96 5.16 +/- 0.43 25.246% * 87.1338% (0.33 3.31 8.01) = 97.119% kept HG2 ARG+ 22 - HN THR 96 10.52 +/- 2.41 5.665% * 6.0543% (0.79 0.10 0.11) = 1.514% kept HG3 ARG+ 84 - HN THR 96 6.53 +/- 2.25 19.075% * 0.9794% (0.61 0.02 0.02) = 0.825% kept HG LEU 43 - HN THR 96 9.25 +/- 1.32 5.285% * 0.4371% (0.27 0.02 0.02) = 0.102% kept HB ILE 68 - HN THR 96 10.53 +/- 1.31 3.653% * 0.4371% (0.27 0.02 0.02) = 0.070% HG LEU 23 - HN THR 96 13.40 +/- 1.34 1.834% * 0.5745% (0.36 0.02 0.02) = 0.047% HB VAL 122 - HN THR 96 25.10 +/-10.13 1.993% * 0.4371% (0.27 0.02 0.02) = 0.038% HB3 LYS+ 81 - HN THR 96 10.77 +/- 2.14 3.039% * 0.2853% (0.18 0.02 0.02) = 0.038% HG2 ARG+ 22 - HN LEU 17 12.62 +/- 2.67 4.424% * 0.1932% (0.12 0.02 0.02) = 0.038% HG12 ILE 101 - HN THR 96 14.10 +/- 2.41 1.683% * 0.4810% (0.30 0.02 0.02) = 0.036% HB3 LYS+ 66 - HN THR 96 15.68 +/- 1.68 0.964% * 0.7255% (0.45 0.02 0.02) = 0.031% HB ILE 100 - HN THR 96 16.21 +/- 0.86 0.810% * 0.6742% (0.42 0.02 0.02) = 0.024% HG3 LYS+ 78 - HN THR 96 11.96 +/- 1.80 2.443% * 0.1977% (0.12 0.02 0.02) = 0.021% HB3 MET 97 - HN LEU 17 10.51 +/- 1.63 5.465% * 0.0810% (0.05 0.02 0.02) = 0.020% HG LEU 23 - HN LEU 17 9.88 +/- 1.74 4.455% * 0.0884% (0.06 0.02 0.02) = 0.017% HG3 ARG+ 84 - HN LEU 17 13.50 +/- 1.89 2.487% * 0.1506% (0.09 0.02 6.28) = 0.017% HG LEU 43 - HN LEU 17 10.86 +/- 1.27 3.360% * 0.0672% (0.04 0.02 0.02) = 0.010% HB3 MET 126 - HN THR 96 31.36 +/-11.91 0.423% * 0.4371% (0.27 0.02 0.02) = 0.008% HG12 ILE 101 - HN LEU 17 14.78 +/- 2.29 1.659% * 0.0740% (0.05 0.02 0.02) = 0.005% HB VAL 122 - HN LEU 17 21.46 +/- 8.41 1.439% * 0.0672% (0.04 0.02 0.02) = 0.004% HB3 LYS+ 66 - HN LEU 17 17.56 +/- 2.26 0.763% * 0.1116% (0.07 0.02 0.02) = 0.004% HB ILE 100 - HN LEU 17 16.81 +/- 1.63 0.763% * 0.1037% (0.06 0.02 0.02) = 0.003% HB ILE 68 - HN LEU 17 16.36 +/- 1.73 0.975% * 0.0672% (0.04 0.02 0.02) = 0.003% HB3 LYS+ 81 - HN LEU 17 17.02 +/- 1.99 1.032% * 0.0439% (0.03 0.02 0.02) = 0.002% HB3 MET 126 - HN LEU 17 28.30 +/- 9.80 0.583% * 0.0672% (0.04 0.02 0.02) = 0.002% HG3 LYS+ 78 - HN LEU 17 20.23 +/- 1.78 0.482% * 0.0304% (0.02 0.02 0.02) = 0.001% Distance limit 4.88 A violated in 0 structures by 0.11 A, kept. Peak 193 (4.21, 8.22, 124.48 ppm): 9 chemical-shift based assignments, quality = 0.251, support = 2.14, residual support = 5.99: * O HA GLU- 10 - HN ALA 11 2.26 +/- 0.05 87.471% * 85.8547% (0.24 10.0 2.16 6.03) = 98.505% kept HA GLU- 12 - HN ALA 11 5.20 +/- 0.66 8.780% * 12.9026% (0.92 1.0 0.79 3.79) = 1.486% kept HA GLU- 109 - HN ALA 11 20.15 +/- 7.85 1.963% * 0.2365% (0.67 1.0 0.02 0.02) = 0.006% HB3 SER 49 - HN ALA 11 16.96 +/- 3.69 0.395% * 0.2166% (0.61 1.0 0.02 0.02) = 0.001% HA SER 49 - HN ALA 11 17.63 +/- 3.14 0.344% * 0.1676% (0.47 1.0 0.02 0.02) = 0.001% HA LYS+ 108 - HN ALA 11 20.38 +/- 8.13 0.458% * 0.0859% (0.24 1.0 0.02 0.02) = 0.001% HA GLU- 54 - HN ALA 11 18.13 +/- 4.77 0.378% * 0.0859% (0.24 1.0 0.02 0.02) = 0.000% HA ASP- 82 - HN ALA 11 22.51 +/- 2.85 0.103% * 0.3088% (0.87 1.0 0.02 0.02) = 0.000% HA ALA 42 - HN ALA 11 21.98 +/- 2.59 0.108% * 0.1416% (0.40 1.0 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 194 (8.21, 8.22, 124.48 ppm): 1 diagonal assignment: * HN ALA 11 - HN ALA 11 (0.97) kept Peak 195 (1.34, 8.22, 124.48 ppm): 5 chemical-shift based assignments, quality = 0.455, support = 0.02, residual support = 0.02: HB2 ARG+ 22 - HN ALA 11 16.33 +/- 4.39 16.233% * 38.5393% (0.74 0.02 0.02) = 34.286% kept HB3 LEU 17 - HN ALA 11 11.26 +/- 2.04 34.142% * 14.0212% (0.27 0.02 0.02) = 26.235% kept QG2 THR 46 - HN ALA 11 13.67 +/- 2.16 20.572% * 20.7320% (0.40 0.02 0.02) = 23.374% kept HB3 LYS+ 20 - HN ALA 11 13.47 +/- 3.48 22.968% * 7.7810% (0.15 0.02 0.02) = 9.794% kept HG3 LYS+ 81 - HN ALA 11 22.77 +/- 2.80 6.084% * 18.9266% (0.36 0.02 0.02) = 6.311% kept Distance limit 3.43 A violated in 19 structures by 6.13 A, eliminated. Peak unassigned. Peak 196 (4.78, 8.22, 124.48 ppm): 2 chemical-shift based assignments, quality = 0.958, support = 0.592, residual support = 0.591: HA ASN 15 - HN ALA 11 6.30 +/- 1.59 83.418% * 99.1584% (0.96 0.59 0.59) = 99.832% kept HA LEU 23 - HN ALA 11 16.07 +/- 4.58 16.582% * 0.8416% (0.24 0.02 0.02) = 0.168% kept Distance limit 4.30 A violated in 10 structures by 2.02 A, kept. Peak 197 (1.99, 8.22, 124.48 ppm): 14 chemical-shift based assignments, quality = 0.791, support = 1.31, residual support = 1.35: HB2 PRO 86 - HN ALA 11 13.17 +/- 6.02 14.038% * 76.2613% (0.87 1.55 1.65) = 81.880% kept HB2 HIS+ 14 - HN ALA 11 9.61 +/- 2.19 18.928% * 5.8260% (0.43 0.24 0.02) = 8.434% kept HG2 PRO 112 - HN ALA 11 20.52 +/- 8.47 7.593% * 7.2066% (0.49 0.26 0.02) = 4.185% kept HG3 PRO 112 - HN ALA 11 20.86 +/- 8.57 7.990% * 5.3366% (0.36 0.26 0.02) = 3.261% kept HB2 LYS+ 108 - HN ALA 11 20.56 +/- 8.20 6.411% * 1.0871% (0.96 0.02 0.02) = 0.533% kept HB3 GLU- 109 - HN ALA 11 21.34 +/- 8.11 7.069% * 0.8224% (0.17 0.09 0.02) = 0.445% kept HG3 PRO 104 - HN ALA 11 24.11 +/- 7.42 6.878% * 0.6652% (0.59 0.02 0.02) = 0.350% kept HB2 GLU- 18 - HN ALA 11 11.74 +/- 3.15 11.536% * 0.3741% (0.33 0.02 0.02) = 0.330% kept HB3 GLU- 56 - HN ALA 11 20.40 +/- 4.74 4.988% * 0.7964% (0.70 0.02 0.02) = 0.304% kept HB3 GLU- 107 - HN ALA 11 20.92 +/- 8.10 8.349% * 0.1692% (0.15 0.02 0.02) = 0.108% kept HB3 MET 118 - HN ALA 11 25.51 +/- 8.62 1.771% * 0.4917% (0.43 0.02 0.02) = 0.067% HB VAL 73 - HN ALA 11 26.28 +/- 3.50 1.261% * 0.5770% (0.51 0.02 0.02) = 0.056% HG2 PRO 116 - HN ALA 11 23.55 +/- 9.07 2.233% * 0.1921% (0.17 0.02 0.02) = 0.033% HB3 GLU- 75 - HN ALA 11 26.10 +/- 2.53 0.955% * 0.1942% (0.17 0.02 0.02) = 0.014% Distance limit 4.30 A violated in 13 structures by 2.62 A, kept. Peak 198 (3.96, 8.22, 124.48 ppm): 3 chemical-shift based assignments, quality = 0.464, support = 0.02, residual support = 0.02: HA1 GLY 114 - HN ALA 11 23.21 +/- 9.64 27.469% * 46.3511% (0.63 0.02 0.02) = 46.424% kept HA1 GLY 92 - HN ALA 11 11.71 +/- 4.94 58.166% * 15.9519% (0.22 0.02 0.02) = 33.832% kept HA LEU 74 - HN ALA 11 23.29 +/- 2.93 14.365% * 37.6969% (0.51 0.02 0.02) = 19.745% kept Distance limit 5.22 A violated in 16 structures by 5.39 A, eliminated. Peak unassigned. Peak 199 (4.54, 8.49, 124.44 ppm): 12 chemical-shift based assignments, quality = 0.67, support = 6.91, residual support = 62.5: * O HA LEU 17 - HN GLU- 18 2.22 +/- 0.07 90.908% * 99.4544% (0.67 10.0 6.91 62.49) = 99.995% kept HA ALA 103 - HN GLU- 10 24.25 +/- 7.08 0.856% * 0.1268% (0.85 1.0 0.02 0.02) = 0.001% HB THR 46 - HN GLU- 18 9.32 +/- 2.41 2.155% * 0.0447% (0.30 1.0 0.02 0.02) = 0.001% HA LEU 17 - HN GLU- 10 12.67 +/- 2.29 0.737% * 0.1080% (0.73 1.0 0.02 0.02) = 0.001% HA ALA 103 - HN GLU- 107 9.47 +/- 1.50 1.752% * 0.0261% (0.18 1.0 0.02 0.02) = 0.001% HA LEU 17 - HN GLU- 107 20.22 +/- 5.82 1.277% * 0.0223% (0.15 1.0 0.02 0.02) = 0.000% HA LYS+ 55 - HN GLU- 10 18.73 +/- 5.73 0.948% * 0.0200% (0.13 1.0 0.02 0.02) = 0.000% HA ALA 103 - HN GLU- 18 23.41 +/- 2.73 0.109% * 0.1167% (0.79 1.0 0.02 0.02) = 0.000% HB THR 46 - HN GLU- 10 19.35 +/- 2.84 0.176% * 0.0485% (0.33 1.0 0.02 0.02) = 0.000% HA LYS+ 55 - HN GLU- 18 16.72 +/- 2.10 0.262% * 0.0184% (0.12 1.0 0.02 0.02) = 0.000% HA LYS+ 55 - HN GLU- 107 14.66 +/- 3.83 0.676% * 0.0041% (0.03 1.0 0.02 0.02) = 0.000% HB THR 46 - HN GLU- 107 21.10 +/- 3.57 0.144% * 0.0100% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 200 (1.74, 8.49, 124.44 ppm): 18 chemical-shift based assignments, quality = 0.554, support = 7.92, residual support = 58.0: HB2 LEU 17 - HN GLU- 18 3.94 +/- 0.51 46.244% * 80.3561% (0.58 8.23 62.49) = 92.207% kept HB2 GLN 16 - HN GLU- 18 5.68 +/- 0.61 18.534% * 16.5290% (0.22 4.42 5.35) = 7.602% kept HB2 GLN 16 - HN GLU- 107 18.09 +/- 5.95 4.214% * 0.6167% (0.05 0.74 0.02) = 0.064% HB3 LEU 23 - HN GLU- 10 15.32 +/- 5.28 8.453% * 0.2820% (0.84 0.02 0.02) = 0.059% HB ILE 48 - HN GLU- 18 14.02 +/- 2.41 1.468% * 0.2690% (0.80 0.02 0.02) = 0.010% HB2 LEU 17 - HN GLU- 10 13.68 +/- 2.21 1.662% * 0.2122% (0.63 0.02 0.02) = 0.009% HB3 LEU 23 - HN GLU- 18 14.03 +/- 1.34 1.262% * 0.2596% (0.77 0.02 0.02) = 0.008% HB2 LYS+ 117 - HN GLU- 10 25.08 +/- 9.76 0.944% * 0.2764% (0.82 0.02 0.02) = 0.006% HB2 LYS+ 117 - HN GLU- 107 17.42 +/- 6.06 4.371% * 0.0570% (0.17 0.02 0.02) = 0.006% HB3 LEU 23 - HN GLU- 107 12.17 +/- 3.69 4.010% * 0.0582% (0.17 0.02 0.02) = 0.006% HB2 LYS+ 117 - HN GLU- 18 21.44 +/- 8.35 0.874% * 0.2545% (0.76 0.02 0.02) = 0.006% HB2 GLN 16 - HN GLU- 10 11.74 +/- 2.13 2.509% * 0.0812% (0.24 0.02 0.02) = 0.005% HB ILE 48 - HN GLU- 10 21.62 +/- 3.44 0.426% * 0.2922% (0.87 0.02 0.02) = 0.003% HD3 PRO 59 - HN GLU- 10 22.05 +/- 4.76 0.654% * 0.1654% (0.49 0.02 0.02) = 0.003% HD3 PRO 59 - HN GLU- 18 17.56 +/- 1.35 0.589% * 0.1523% (0.45 0.02 0.02) = 0.002% HD3 PRO 59 - HN GLU- 107 14.54 +/- 4.31 2.300% * 0.0341% (0.10 0.02 0.02) = 0.002% HB2 LEU 17 - HN GLU- 107 19.14 +/- 5.06 0.865% * 0.0438% (0.13 0.02 0.02) = 0.001% HB ILE 48 - HN GLU- 107 19.14 +/- 2.95 0.620% * 0.0603% (0.18 0.02 0.02) = 0.001% Reference assignment not found: HB3 GLU- 18 - HN GLU- 18 Distance limit 4.21 A violated in 0 structures by 0.02 A, kept. Peak 201 (0.91, 8.49, 124.44 ppm): 36 chemical-shift based assignments, quality = 0.271, support = 7.27, residual support = 58.9: * QD1 LEU 17 - HN GLU- 18 3.31 +/- 0.64 28.493% * 75.9504% (0.27 7.65 62.49) = 94.260% kept QG2 VAL 105 - HN GLU- 107 4.71 +/- 1.20 15.061% * 3.1134% (0.07 1.27 0.14) = 2.042% kept QG1 VAL 105 - HN GLU- 107 5.24 +/- 0.93 10.935% * 3.2184% (0.06 1.60 0.14) = 1.533% kept QG2 VAL 87 - HN GLU- 10 9.86 +/- 5.56 8.856% * 3.7945% (0.60 0.17 0.02) = 1.464% kept QG1 VAL 47 - HN GLU- 18 9.36 +/- 1.47 1.409% * 5.0822% (0.61 0.23 0.02) = 0.312% kept QG2 VAL 87 - HN GLU- 18 8.47 +/- 2.54 3.450% * 0.3997% (0.55 0.02 0.02) = 0.060% QG2 VAL 105 - HN GLU- 10 19.62 +/- 6.52 4.169% * 0.2372% (0.33 0.02 0.02) = 0.043% QG2 VAL 80 - HN GLU- 18 8.31 +/- 1.02 1.888% * 0.4861% (0.67 0.02 0.02) = 0.040% QD1 LEU 17 - HN GLU- 10 11.07 +/- 2.37 3.655% * 0.2156% (0.30 0.02 0.02) = 0.034% HG3 LYS+ 110 - HN GLU- 18 21.30 +/- 7.33 1.559% * 0.4226% (0.58 0.02 0.02) = 0.029% QG1 VAL 105 - HN GLU- 10 19.95 +/- 6.57 3.157% * 0.1951% (0.27 0.02 0.02) = 0.027% QG1 VAL 80 - HN GLU- 18 7.77 +/- 1.07 2.626% * 0.1985% (0.27 0.02 0.02) = 0.023% QD1 LEU 67 - HN GLU- 18 11.09 +/- 1.18 0.872% * 0.4861% (0.67 0.02 0.02) = 0.018% QG1 VAL 47 - HN GLU- 10 14.95 +/- 2.92 0.537% * 0.4830% (0.67 0.02 0.02) = 0.011% QG2 VAL 40 - HN GLU- 18 11.83 +/- 0.95 0.646% * 0.3997% (0.55 0.02 0.02) = 0.011% HG3 LYS+ 117 - HN GLU- 18 21.47 +/- 8.30 0.453% * 0.5219% (0.72 0.02 0.02) = 0.010% HG3 LYS+ 110 - HN GLU- 10 23.10 +/- 8.10 0.487% * 0.4589% (0.63 0.02 0.02) = 0.010% HG3 LYS+ 117 - HN GLU- 107 17.92 +/- 6.17 1.610% * 0.1169% (0.16 0.02 0.02) = 0.008% QG2 VAL 87 - HN GLU- 107 19.66 +/- 6.73 1.958% * 0.0895% (0.12 0.02 0.02) = 0.008% HG3 LYS+ 117 - HN GLU- 10 25.25 +/- 9.35 0.308% * 0.5668% (0.78 0.02 0.02) = 0.008% HG3 LYS+ 110 - HN GLU- 107 10.90 +/- 2.01 1.584% * 0.0947% (0.13 0.02 0.02) = 0.007% QD1 LEU 67 - HN GLU- 10 17.54 +/- 3.01 0.280% * 0.5279% (0.73 0.02 0.02) = 0.006% QG2 VAL 80 - HN GLU- 10 16.51 +/- 2.79 0.266% * 0.5279% (0.73 0.02 0.02) = 0.006% QD1 LEU 17 - HN GLU- 107 15.48 +/- 4.71 2.015% * 0.0445% (0.06 0.02 0.02) = 0.004% HG12 ILE 68 - HN GLU- 18 17.51 +/- 1.28 0.200% * 0.3764% (0.52 0.02 0.02) = 0.003% QG2 VAL 40 - HN GLU- 10 19.49 +/- 2.19 0.155% * 0.4341% (0.60 0.02 0.02) = 0.003% QG2 VAL 105 - HN GLU- 18 19.58 +/- 3.71 0.299% * 0.2184% (0.30 0.02 0.02) = 0.003% QG1 VAL 47 - HN GLU- 107 12.91 +/- 2.46 0.642% * 0.0996% (0.14 0.02 0.02) = 0.003% QG1 VAL 80 - HN GLU- 10 16.26 +/- 2.42 0.282% * 0.2156% (0.30 0.02 0.02) = 0.003% HG12 ILE 68 - HN GLU- 107 16.48 +/- 4.32 0.675% * 0.0843% (0.12 0.02 0.02) = 0.002% QG1 VAL 105 - HN GLU- 18 19.51 +/- 3.60 0.309% * 0.1796% (0.25 0.02 0.02) = 0.002% HG12 ILE 68 - HN GLU- 10 23.20 +/- 4.02 0.128% * 0.4088% (0.56 0.02 0.02) = 0.002% QD1 LEU 67 - HN GLU- 107 14.88 +/- 3.25 0.407% * 0.1089% (0.15 0.02 0.02) = 0.002% QG2 VAL 80 - HN GLU- 107 21.19 +/- 4.31 0.222% * 0.1089% (0.15 0.02 0.02) = 0.001% QG2 VAL 40 - HN GLU- 107 19.05 +/- 2.91 0.184% * 0.0895% (0.12 0.02 0.02) = 0.001% QG1 VAL 80 - HN GLU- 107 19.74 +/- 3.59 0.222% * 0.0445% (0.06 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 203 (1.99, 8.49, 124.44 ppm): 39 chemical-shift based assignments, quality = 0.248, support = 6.2, residual support = 79.2: * O HB2 GLU- 18 - HN GLU- 18 3.08 +/- 0.58 30.134% * 85.6603% (0.25 10.0 6.33 81.11) = 97.532% kept HB2 LYS+ 108 - HN GLU- 107 5.29 +/- 0.68 8.011% * 5.4193% (0.18 1.0 1.75 6.07) = 1.640% kept HB2 PRO 86 - HN GLU- 10 13.28 +/- 6.60 1.914% * 3.6625% (0.80 1.0 0.26 0.02) = 0.265% kept HG2 PRO 112 - HN GLU- 10 21.31 +/- 9.06 6.999% * 0.6190% (0.44 1.0 0.08 0.02) = 0.164% kept HB2 PRO 86 - HN GLU- 18 9.10 +/- 4.73 14.318% * 0.2562% (0.74 1.0 0.02 0.02) = 0.139% kept HB2 LYS+ 108 - HN GLU- 18 19.65 +/- 7.89 7.565% * 0.2769% (0.80 1.0 0.02 0.02) = 0.079% HG2 PRO 112 - HN GLU- 107 10.08 +/- 2.98 1.944% * 0.7367% (0.09 1.0 0.47 0.02) = 0.054% HG3 PRO 112 - HN GLU- 10 21.63 +/- 9.07 2.151% * 0.4240% (0.30 1.0 0.08 0.02) = 0.034% HG3 PRO 112 - HN GLU- 107 9.97 +/- 3.62 4.568% * 0.1105% (0.06 1.0 0.10 0.02) = 0.019% HB2 HIS+ 14 - HN GLU- 10 11.74 +/- 2.64 3.134% * 0.1239% (0.36 1.0 0.02 0.02) = 0.015% HG2 PRO 112 - HN GLU- 18 18.95 +/- 7.28 1.791% * 0.1390% (0.40 1.0 0.02 0.02) = 0.009% HG3 PRO 104 - HN GLU- 10 24.25 +/- 8.88 1.095% * 0.1950% (0.56 1.0 0.02 0.02) = 0.008% HB2 HIS+ 14 - HN GLU- 18 10.70 +/- 1.44 1.412% * 0.1141% (0.33 1.0 0.02 0.02) = 0.006% HG3 PRO 112 - HN GLU- 18 19.53 +/- 7.30 1.605% * 0.0947% (0.27 1.0 0.02 0.02) = 0.006% HB3 GLU- 109 - HN GLU- 18 21.49 +/- 7.08 1.959% * 0.0549% (0.16 1.0 0.02 0.02) = 0.004% HB3 GLU- 56 - HN GLU- 10 21.51 +/- 5.25 0.448% * 0.2304% (0.67 1.0 0.02 0.02) = 0.004% HB2 LYS+ 108 - HN GLU- 10 21.37 +/- 8.31 0.294% * 0.3008% (0.87 1.0 0.02 0.02) = 0.003% HB2 GLU- 18 - HN GLU- 10 13.11 +/- 3.79 0.928% * 0.0930% (0.27 1.0 0.02 0.02) = 0.003% HB3 GLU- 56 - HN GLU- 18 18.63 +/- 3.41 0.400% * 0.2121% (0.61 1.0 0.02 0.02) = 0.003% HG3 PRO 104 - HN GLU- 107 9.74 +/- 1.08 1.442% * 0.0402% (0.12 1.0 0.02 0.02) = 0.002% HB3 GLU- 109 - HN GLU- 107 7.81 +/- 1.56 3.539% * 0.0123% (0.04 1.0 0.02 0.02) = 0.002% HB3 GLU- 109 - HN GLU- 10 21.90 +/- 8.30 0.415% * 0.0597% (0.17 1.0 0.02 0.02) = 0.001% HB3 MET 118 - HN GLU- 18 22.91 +/- 7.98 0.213% * 0.1141% (0.33 1.0 0.02 0.02) = 0.001% HG3 PRO 104 - HN GLU- 18 23.83 +/- 4.22 0.134% * 0.1795% (0.52 1.0 0.02 0.02) = 0.001% HB3 GLU- 56 - HN GLU- 107 16.98 +/- 4.83 0.437% * 0.0475% (0.14 1.0 0.02 0.02) = 0.001% HB VAL 73 - HN GLU- 18 20.14 +/- 1.79 0.115% * 0.1571% (0.45 1.0 0.02 0.02) = 0.001% HB3 MET 118 - HN GLU- 10 26.30 +/- 9.28 0.131% * 0.1239% (0.36 1.0 0.02 0.02) = 0.001% HG2 PRO 116 - HN GLU- 18 20.96 +/- 8.15 0.371% * 0.0428% (0.12 1.0 0.02 0.02) = 0.001% HG2 PRO 116 - HN GLU- 10 24.41 +/- 9.58 0.246% * 0.0465% (0.13 1.0 0.02 0.02) = 0.000% HB2 PRO 86 - HN GLU- 107 23.58 +/- 6.39 0.192% * 0.0574% (0.17 1.0 0.02 0.02) = 0.000% HB VAL 73 - HN GLU- 10 26.85 +/- 3.49 0.061% * 0.1707% (0.49 1.0 0.02 0.02) = 0.000% HB2 HIS+ 14 - HN GLU- 107 22.21 +/- 6.76 0.342% * 0.0256% (0.07 1.0 0.02 0.02) = 0.000% HB2 GLU- 18 - HN GLU- 107 22.42 +/- 6.45 0.417% * 0.0192% (0.06 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLU- 18 18.41 +/- 1.89 0.163% * 0.0476% (0.14 1.0 0.02 0.02) = 0.000% HB3 MET 118 - HN GLU- 107 19.33 +/- 5.66 0.232% * 0.0256% (0.07 1.0 0.02 0.02) = 0.000% HG2 PRO 116 - HN GLU- 107 16.03 +/- 4.92 0.597% * 0.0096% (0.03 1.0 0.02 0.02) = 0.000% HB VAL 73 - HN GLU- 107 20.00 +/- 3.64 0.156% * 0.0352% (0.10 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLU- 10 26.55 +/- 2.89 0.054% * 0.0517% (0.15 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLU- 107 24.73 +/- 3.80 0.074% * 0.0107% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 204 (1.58, 8.49, 124.44 ppm): 36 chemical-shift based assignments, quality = 0.611, support = 6.33, residual support = 55.0: * HG LEU 17 - HN GLU- 18 4.81 +/- 0.59 12.863% * 57.5918% (0.61 7.39 62.49) = 68.003% kept HB ILE 19 - HN GLU- 18 5.48 +/- 0.64 8.489% * 36.8074% (0.64 4.51 43.01) = 28.682% kept HD3 LYS+ 32 - HN GLU- 18 5.59 +/- 2.55 16.152% * 1.7875% (0.30 0.47 5.61) = 2.650% kept QB ALA 42 - HN GLU- 18 9.64 +/- 1.70 1.576% * 1.6098% (0.27 0.46 0.02) = 0.233% kept HB3 LYS+ 32 - HN GLU- 18 5.52 +/- 1.75 10.551% * 0.1770% (0.70 0.02 5.61) = 0.171% kept HB3 LEU 90 - HN GLU- 10 11.28 +/- 6.73 8.123% * 0.0616% (0.24 0.02 0.02) = 0.046% HB3 LEU 90 - HN GLU- 18 9.35 +/- 4.30 7.341% * 0.0567% (0.22 0.02 0.02) = 0.038% HG LEU 17 - HN GLU- 10 12.97 +/- 2.39 2.265% * 0.1693% (0.67 0.02 0.02) = 0.035% HG12 ILE 29 - HN GLU- 10 13.80 +/- 3.51 2.523% * 0.0756% (0.30 0.02 0.02) = 0.018% HB3 LYS+ 32 - HN GLU- 10 13.38 +/- 3.35 0.985% * 0.1922% (0.76 0.02 0.02) = 0.017% HG2 LYS+ 110 - HN GLU- 18 21.31 +/- 7.51 4.388% * 0.0315% (0.12 0.02 0.02) = 0.013% HG12 ILE 29 - HN GLU- 18 9.60 +/- 1.11 1.680% * 0.0696% (0.27 0.02 0.02) = 0.011% HB ILE 19 - HN GLU- 10 14.88 +/- 2.03 0.651% * 0.1774% (0.70 0.02 0.02) = 0.011% HB3 PRO 52 - HN GLU- 10 16.49 +/- 4.78 1.665% * 0.0552% (0.22 0.02 0.02) = 0.008% HD3 LYS+ 60 - HN GLU- 10 26.68 +/- 5.20 0.551% * 0.1522% (0.60 0.02 0.02) = 0.008% HG13 ILE 29 - HN GLU- 10 14.20 +/- 3.37 1.828% * 0.0438% (0.17 0.02 0.02) = 0.007% HG13 ILE 29 - HN GLU- 18 9.33 +/- 1.04 1.763% * 0.0404% (0.16 0.02 0.02) = 0.007% HD3 LYS+ 32 - HN GLU- 10 14.13 +/- 3.15 0.808% * 0.0832% (0.33 0.02 0.02) = 0.006% HB3 PRO 52 - HN GLU- 107 15.25 +/- 4.66 5.892% * 0.0114% (0.04 0.02 0.02) = 0.006% HD3 LYS+ 81 - HN GLU- 18 14.87 +/- 1.55 0.528% * 0.1237% (0.49 0.02 0.02) = 0.006% HD3 LYS+ 60 - HN GLU- 107 18.67 +/- 5.12 1.130% * 0.0314% (0.12 0.02 0.02) = 0.003% HG LEU 17 - HN GLU- 107 18.13 +/- 5.06 0.835% * 0.0349% (0.14 0.02 0.02) = 0.003% HB3 PRO 52 - HN GLU- 18 14.79 +/- 1.31 0.465% * 0.0509% (0.20 0.02 0.02) = 0.002% HD3 LYS+ 60 - HN GLU- 18 20.74 +/- 2.45 0.168% * 0.1401% (0.55 0.02 0.02) = 0.002% QB ALA 42 - HN GLU- 10 18.56 +/- 2.47 0.300% * 0.0756% (0.30 0.02 0.02) = 0.002% HG2 LYS+ 110 - HN GLU- 10 23.12 +/- 8.29 0.652% * 0.0342% (0.13 0.02 0.02) = 0.002% HB ILE 19 - HN GLU- 107 18.49 +/- 4.54 0.583% * 0.0366% (0.14 0.02 0.02) = 0.002% HD3 LYS+ 81 - HN GLU- 10 23.63 +/- 4.20 0.151% * 0.1344% (0.53 0.02 0.02) = 0.002% HG12 ILE 29 - HN GLU- 107 14.28 +/- 4.20 0.865% * 0.0156% (0.06 0.02 0.02) = 0.001% HG2 LYS+ 110 - HN GLU- 107 10.80 +/- 2.00 1.754% * 0.0071% (0.03 0.02 0.02) = 0.001% HB3 LYS+ 32 - HN GLU- 107 21.46 +/- 6.07 0.291% * 0.0396% (0.16 0.02 0.02) = 0.001% HB3 LEU 90 - HN GLU- 107 24.67 +/- 7.59 0.765% * 0.0127% (0.05 0.02 0.02) = 0.001% HG13 ILE 29 - HN GLU- 107 14.53 +/- 3.90 0.776% * 0.0090% (0.04 0.02 0.02) = 0.001% HD3 LYS+ 32 - HN GLU- 107 21.19 +/- 6.03 0.296% * 0.0172% (0.07 0.02 0.02) = 0.000% QB ALA 42 - HN GLU- 107 20.23 +/- 2.61 0.244% * 0.0156% (0.06 0.02 0.02) = 0.000% HD3 LYS+ 81 - HN GLU- 107 29.54 +/- 5.59 0.104% * 0.0277% (0.11 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.10 A, kept. Peak 205 (1.34, 8.49, 124.44 ppm): 18 chemical-shift based assignments, quality = 0.266, support = 8.42, residual support = 59.1: * HB3 LEU 17 - HN GLU- 18 4.39 +/- 0.36 30.538% * 88.2716% (0.27 8.88 62.49) = 94.028% kept QB ALA 11 - HN GLU- 10 4.87 +/- 0.43 23.081% * 6.6619% (0.15 1.20 6.03) = 5.363% kept HB3 LYS+ 20 - HN GLU- 18 9.32 +/- 0.93 4.216% * 2.5436% (0.16 0.44 1.60) = 0.374% kept QG2 THR 46 - HN GLU- 18 6.55 +/- 1.76 15.063% * 0.1987% (0.27 0.02 0.02) = 0.104% kept HB2 ARG+ 22 - HN GLU- 10 16.96 +/- 4.80 1.950% * 0.4346% (0.60 0.02 0.02) = 0.030% QB ALA 11 - HN GLU- 18 8.67 +/- 1.69 6.844% * 0.1020% (0.14 0.02 0.02) = 0.024% HB3 LEU 17 - HN GLU- 10 13.11 +/- 2.30 2.019% * 0.2158% (0.30 0.02 0.02) = 0.015% HB2 ARG+ 22 - HN GLU- 107 11.90 +/- 4.72 4.857% * 0.0896% (0.12 0.02 0.02) = 0.015% HB2 ARG+ 22 - HN GLU- 18 14.32 +/- 0.86 0.903% * 0.4001% (0.55 0.02 0.02) = 0.013% HG3 LYS+ 81 - HN GLU- 18 14.42 +/- 1.61 0.954% * 0.2612% (0.36 0.02 0.02) = 0.009% QG2 THR 46 - HN GLU- 10 14.90 +/- 2.16 1.042% * 0.2158% (0.30 0.02 0.02) = 0.008% HB3 LYS+ 20 - HN GLU- 10 14.19 +/- 3.07 1.651% * 0.1252% (0.17 0.02 0.02) = 0.007% HG3 LYS+ 81 - HN GLU- 10 23.13 +/- 4.25 0.291% * 0.2836% (0.39 0.02 0.02) = 0.003% QB ALA 11 - HN GLU- 107 17.44 +/- 6.79 3.180% * 0.0229% (0.03 0.02 0.02) = 0.003% HB3 LEU 17 - HN GLU- 107 18.57 +/- 4.98 1.151% * 0.0445% (0.06 0.02 0.02) = 0.002% HB3 LYS+ 20 - HN GLU- 107 16.71 +/- 5.09 1.353% * 0.0258% (0.04 0.02 0.02) = 0.001% QG2 THR 46 - HN GLU- 107 16.78 +/- 2.91 0.727% * 0.0445% (0.06 0.02 0.02) = 0.001% HG3 LYS+ 81 - HN GLU- 107 28.24 +/- 5.73 0.179% * 0.0585% (0.08 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 206 (0.67, 8.49, 124.44 ppm): 24 chemical-shift based assignments, quality = 0.472, support = 5.47, residual support = 41.7: HG12 ILE 19 - HN GLU- 18 4.14 +/- 1.27 27.802% * 42.1904% (0.52 5.31 43.01) = 48.110% kept QD1 ILE 19 - HN GLU- 18 3.87 +/- 0.65 25.371% * 41.4402% (0.42 6.42 43.01) = 43.122% kept QG2 VAL 94 - HN GLU- 18 5.76 +/- 1.53 15.100% * 13.3392% (0.49 1.79 29.50) = 8.261% kept QG2 ILE 101 - HN GLU- 107 7.02 +/- 3.24 16.586% * 0.6525% (0.09 0.47 0.02) = 0.444% kept QG2 VAL 94 - HN GLU- 10 9.50 +/- 2.59 2.459% * 0.1617% (0.53 0.02 0.02) = 0.016% QG2 ILE 48 - HN GLU- 18 12.85 +/- 2.14 0.675% * 0.2390% (0.78 0.02 0.02) = 0.007% QG2 VAL 94 - HN GLU- 107 17.06 +/- 5.81 3.392% * 0.0333% (0.11 0.02 0.02) = 0.005% QD1 ILE 19 - HN GLU- 10 12.99 +/- 2.24 0.805% * 0.1402% (0.46 0.02 0.02) = 0.005% QG1 VAL 62 - HN GLU- 18 15.48 +/- 2.78 0.436% * 0.2449% (0.80 0.02 0.02) = 0.004% QG2 ILE 101 - HN GLU- 10 16.42 +/- 5.08 0.777% * 0.1334% (0.44 0.02 0.02) = 0.004% QG2 ILE 101 - HN GLU- 18 14.66 +/- 1.96 0.738% * 0.1228% (0.40 0.02 0.02) = 0.004% HG12 ILE 19 - HN GLU- 10 14.79 +/- 2.17 0.491% * 0.1724% (0.56 0.02 0.02) = 0.003% QG2 ILE 48 - HN GLU- 10 18.38 +/- 3.17 0.322% * 0.2595% (0.85 0.02 0.02) = 0.003% QG2 ILE 68 - HN GLU- 18 15.38 +/- 1.05 0.432% * 0.1489% (0.49 0.02 0.02) = 0.003% QG1 VAL 62 - HN GLU- 10 21.63 +/- 3.06 0.146% * 0.2660% (0.87 0.02 0.02) = 0.002% QG2 ILE 68 - HN GLU- 10 20.00 +/- 3.16 0.204% * 0.1617% (0.53 0.02 0.02) = 0.001% QG2 ILE 68 - HN GLU- 107 14.54 +/- 3.90 0.931% * 0.0333% (0.11 0.02 0.02) = 0.001% QG2 ILE 48 - HN GLU- 107 15.65 +/- 2.96 0.555% * 0.0535% (0.17 0.02 0.02) = 0.001% QG1 VAL 65 - HN GLU- 18 13.81 +/- 2.05 0.554% * 0.0379% (0.12 0.02 0.02) = 0.001% QD1 ILE 19 - HN GLU- 107 17.74 +/- 4.31 0.682% * 0.0289% (0.09 0.02 0.02) = 0.001% QG1 VAL 62 - HN GLU- 107 16.69 +/- 3.33 0.314% * 0.0549% (0.18 0.02 0.02) = 0.001% HG12 ILE 19 - HN GLU- 107 20.07 +/- 5.01 0.416% * 0.0356% (0.12 0.02 0.02) = 0.001% QG1 VAL 65 - HN GLU- 10 19.11 +/- 3.52 0.223% * 0.0411% (0.13 0.02 0.02) = 0.000% QG1 VAL 65 - HN GLU- 107 13.83 +/- 3.29 0.589% * 0.0085% (0.03 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 207 (4.69, 8.96, 124.53 ppm): 24 chemical-shift based assignments, quality = 0.76, support = 5.01, residual support = 31.2: * O HA GLN 16 - HN LEU 17 3.27 +/- 0.53 34.710% * 94.6817% (0.76 10.0 5.02 31.40) = 99.449% kept HA GLN 16 - HN ILE 19 7.11 +/- 0.54 3.350% * 4.6111% (0.27 1.0 2.71 1.27) = 0.467% kept HA TYR 83 - HN THR 96 4.86 +/- 1.50 18.128% * 0.0853% (0.10 1.0 0.14 0.02) = 0.047% HA2 GLY 30 - HN LEU 17 5.61 +/- 1.97 14.295% * 0.0309% (0.25 1.0 0.02 2.07) = 0.013% HA PRO 35 - HN LEU 17 11.80 +/- 2.12 4.495% * 0.0382% (0.31 1.0 0.02 0.02) = 0.005% HA ASN 89 - HN LEU 17 11.94 +/- 2.32 1.506% * 0.0947% (0.76 1.0 0.02 0.02) = 0.004% HA2 GLY 30 - HN ILE 19 7.68 +/- 1.93 9.167% * 0.0111% (0.09 1.0 0.02 0.02) = 0.003% HA ASN 89 - HN ILE 19 10.89 +/- 2.30 1.817% * 0.0340% (0.27 1.0 0.02 0.02) = 0.002% HA VAL 99 - HN LEU 17 13.29 +/- 1.14 0.565% * 0.0751% (0.61 1.0 0.02 0.02) = 0.001% HA TYR 83 - HN LEU 17 14.09 +/- 1.82 0.592% * 0.0652% (0.53 1.0 0.02 0.02) = 0.001% HA TYR 83 - HN ILE 19 10.31 +/- 1.43 1.554% * 0.0234% (0.19 1.0 0.02 0.02) = 0.001% HA VAL 99 - HN ILE 19 11.72 +/- 0.76 0.851% * 0.0270% (0.22 1.0 0.02 0.02) = 0.001% HA THR 39 - HN LEU 17 14.27 +/- 1.43 0.544% * 0.0382% (0.31 1.0 0.02 0.02) = 0.001% HA PRO 35 - HN ILE 19 10.06 +/- 0.80 1.452% * 0.0137% (0.11 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN THR 96 12.50 +/- 3.32 1.093% * 0.0180% (0.14 1.0 0.02 0.02) = 0.001% HA THR 61 - HN LEU 17 16.83 +/- 2.13 0.331% * 0.0555% (0.45 1.0 0.02 0.02) = 0.001% HA THR 39 - HN ILE 19 10.91 +/- 0.88 1.110% * 0.0137% (0.11 1.0 0.02 0.02) = 0.000% HA GLN 16 - HN THR 96 14.18 +/- 2.28 0.677% * 0.0180% (0.14 1.0 0.02 0.02) = 0.000% HA VAL 99 - HN THR 96 11.51 +/- 0.45 0.834% * 0.0142% (0.11 1.0 0.02 0.02) = 0.000% HA THR 39 - HN THR 96 11.45 +/- 1.88 0.984% * 0.0073% (0.06 1.0 0.02 0.02) = 0.000% HA2 GLY 30 - HN THR 96 13.39 +/- 2.60 1.069% * 0.0059% (0.05 1.0 0.02 0.02) = 0.000% HA THR 61 - HN ILE 19 16.94 +/- 1.72 0.301% * 0.0199% (0.16 1.0 0.02 0.02) = 0.000% HA PRO 35 - HN THR 96 14.78 +/- 1.38 0.430% * 0.0073% (0.06 1.0 0.02 0.02) = 0.000% HA THR 61 - HN THR 96 20.94 +/- 1.69 0.144% * 0.0105% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 208 (1.72, 8.96, 124.53 ppm): 15 chemical-shift based assignments, quality = 0.992, support = 4.59, residual support = 31.1: * HB2 GLN 16 - HN LEU 17 2.42 +/- 0.70 75.224% * 92.3303% (1.00 4.63 31.40) = 99.114% kept HB2 GLN 16 - HN ILE 19 5.96 +/- 0.60 8.618% * 7.0961% (0.36 0.99 1.27) = 0.873% kept HB2 GLN 16 - HN THR 96 12.54 +/- 2.59 6.707% * 0.0757% (0.19 0.02 0.02) = 0.007% HG2 PRO 52 - HN LEU 17 10.53 +/- 1.68 1.276% * 0.0790% (0.20 0.02 0.02) = 0.001% HB3 LEU 23 - HN LEU 17 11.16 +/- 1.73 1.261% * 0.0699% (0.17 0.02 0.02) = 0.001% HB ILE 48 - HN LEU 17 12.89 +/- 2.07 0.738% * 0.1110% (0.28 0.02 0.02) = 0.001% HB2 LYS+ 117 - HN LEU 17 19.73 +/- 7.96 0.801% * 0.0616% (0.15 0.02 0.02) = 0.001% HB ILE 48 - HN ILE 19 13.10 +/- 1.29 0.675% * 0.0399% (0.10 0.02 0.02) = 0.000% HB3 LEU 23 - HN ILE 19 11.98 +/- 1.36 0.948% * 0.0251% (0.06 0.02 0.02) = 0.000% HG2 PRO 52 - HN ILE 19 12.38 +/- 1.33 0.837% * 0.0284% (0.07 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN ILE 19 20.54 +/- 8.05 0.868% * 0.0221% (0.06 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN THR 96 23.68 +/- 8.58 0.953% * 0.0117% (0.03 0.02 0.02) = 0.000% HB3 LEU 23 - HN THR 96 14.47 +/- 1.27 0.493% * 0.0133% (0.03 0.02 0.02) = 0.000% HB ILE 48 - HN THR 96 18.26 +/- 1.05 0.281% * 0.0210% (0.05 0.02 0.02) = 0.000% HG2 PRO 52 - HN THR 96 17.51 +/- 1.25 0.319% * 0.0150% (0.04 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 209 (8.96, 8.96, 124.53 ppm): 3 diagonal assignments: * HN LEU 17 - HN LEU 17 (1.00) kept HN ILE 19 - HN ILE 19 (0.22) kept HN THR 96 - HN THR 96 (0.13) kept Peak 210 (4.55, 8.96, 124.53 ppm): 12 chemical-shift based assignments, quality = 0.967, support = 4.88, residual support = 110.1: * O HA LEU 17 - HN LEU 17 2.90 +/- 0.04 60.121% * 91.4741% (1.00 10.0 4.87 113.82) = 95.512% kept HA LEU 17 - HN ILE 19 3.67 +/- 0.31 30.974% * 8.3387% (0.36 1.0 5.08 29.80) = 4.486% kept HB THR 46 - HN LEU 17 10.13 +/- 1.89 1.998% * 0.0141% (0.15 1.0 0.02 0.02) = 0.000% HA LEU 17 - HN THR 96 11.29 +/- 1.15 1.377% * 0.0173% (0.19 1.0 0.02 0.02) = 0.000% HA ALA 103 - HN LEU 17 21.08 +/- 2.96 0.241% * 0.0701% (0.76 1.0 0.02 0.02) = 0.000% HB THR 46 - HN ILE 19 8.70 +/- 1.31 3.007% * 0.0051% (0.06 1.0 0.02 0.02) = 0.000% HA LYS+ 78 - HN LEU 17 20.32 +/- 1.58 0.192% * 0.0255% (0.28 1.0 0.02 0.02) = 0.000% HA ALA 103 - HN ILE 19 21.22 +/- 2.34 0.181% * 0.0252% (0.27 1.0 0.02 0.02) = 0.000% HA LYS+ 78 - HN THR 96 13.24 +/- 1.90 0.793% * 0.0048% (0.05 1.0 0.02 0.02) = 0.000% HA LYS+ 78 - HN ILE 19 16.56 +/- 1.16 0.345% * 0.0092% (0.10 1.0 0.02 0.02) = 0.000% HA ALA 103 - HN THR 96 21.34 +/- 2.29 0.172% * 0.0133% (0.14 1.0 0.02 0.02) = 0.000% HB THR 46 - HN THR 96 13.78 +/- 1.23 0.599% * 0.0027% (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 211 (1.89, 8.96, 124.53 ppm): 36 chemical-shift based assignments, quality = 0.843, support = 4.86, residual support = 35.4: * HB3 GLN 16 - HN LEU 17 3.15 +/- 0.55 34.125% * 44.2632% (0.98 4.50 31.40) = 72.119% kept HG2 GLU- 18 - HN ILE 19 4.36 +/- 0.77 16.726% * 25.3960% (0.35 7.19 43.01) = 20.281% kept HG2 GLU- 18 - HN LEU 17 5.85 +/- 0.70 6.116% * 22.0451% (0.98 2.24 62.49) = 6.438% kept HB3 GLN 16 - HN ILE 19 7.01 +/- 0.67 3.013% * 6.1463% (0.35 1.74 1.27) = 0.884% kept HB3 ARG+ 84 - HN THR 96 6.64 +/- 2.11 6.790% * 0.4705% (0.11 0.44 0.02) = 0.153% kept HB2 PRO 112 - HN LEU 17 17.26 +/- 7.15 9.649% * 0.1282% (0.64 0.02 0.02) = 0.059% HD3 PRO 52 - HN LEU 17 8.48 +/- 1.74 3.009% * 0.1218% (0.61 0.02 0.02) = 0.017% HG2 PRO 112 - HN LEU 17 16.81 +/- 6.93 7.120% * 0.0495% (0.25 0.02 0.02) = 0.017% HB3 ARG+ 84 - HN LEU 17 12.58 +/- 2.58 0.886% * 0.1136% (0.57 0.02 6.28) = 0.005% HB3 ARG+ 84 - HN ILE 19 8.96 +/- 1.97 1.989% * 0.0408% (0.20 0.02 0.02) = 0.004% HB3 GLN 16 - HN THR 96 13.54 +/- 2.86 2.016% * 0.0373% (0.19 0.02 0.02) = 0.004% HB3 ARG+ 53 - HN LEU 17 14.07 +/- 1.92 0.540% * 0.1379% (0.69 0.02 0.02) = 0.004% HD3 PRO 52 - HN ILE 19 10.16 +/- 1.15 1.181% * 0.0437% (0.22 0.02 0.02) = 0.002% HG2 GLU- 18 - HN THR 96 10.42 +/- 1.27 1.077% * 0.0373% (0.19 0.02 0.02) = 0.002% HG3 LYS+ 120 - HN LEU 17 23.04 +/- 8.54 0.214% * 0.1677% (0.83 0.02 0.02) = 0.002% HB2 PRO 112 - HN ILE 19 18.10 +/- 6.55 0.750% * 0.0460% (0.23 0.02 0.02) = 0.002% HB3 GLN 102 - HN LEU 17 18.82 +/- 3.27 0.356% * 0.0825% (0.41 0.02 0.02) = 0.001% HB3 CYS 123 - HN LEU 17 23.44 +/- 9.08 0.174% * 0.1677% (0.83 0.02 0.02) = 0.001% HG2 PRO 112 - HN ILE 19 17.54 +/- 6.50 0.969% * 0.0178% (0.09 0.02 0.02) = 0.001% HB3 ARG+ 53 - HN ILE 19 16.44 +/- 1.58 0.291% * 0.0495% (0.25 0.02 0.02) = 0.001% HB3 CYS 123 - HN ILE 19 24.34 +/- 9.70 0.231% * 0.0602% (0.30 0.02 0.02) = 0.001% HD2 PRO 59 - HN LEU 17 15.31 +/- 1.43 0.333% * 0.0310% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN ILE 19 24.02 +/- 8.92 0.154% * 0.0602% (0.30 0.02 0.02) = 0.000% HB3 CYS 123 - HN THR 96 27.31 +/-10.98 0.218% * 0.0318% (0.16 0.02 0.02) = 0.000% HD3 PRO 52 - HN THR 96 15.55 +/- 0.94 0.282% * 0.0231% (0.11 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN LEU 17 21.64 +/- 3.08 0.130% * 0.0501% (0.25 0.02 0.02) = 0.000% HB3 GLN 102 - HN ILE 19 19.01 +/- 2.32 0.200% * 0.0296% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN THR 96 27.08 +/-10.40 0.186% * 0.0318% (0.16 0.02 0.02) = 0.000% HB2 PRO 112 - HN THR 96 21.10 +/- 5.65 0.160% * 0.0243% (0.12 0.02 0.02) = 0.000% HD2 PRO 59 - HN ILE 19 15.79 +/- 1.12 0.285% * 0.0111% (0.06 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN THR 96 21.80 +/- 1.88 0.114% * 0.0261% (0.13 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN ILE 19 20.90 +/- 2.75 0.129% * 0.0180% (0.09 0.02 0.02) = 0.000% HB3 GLN 102 - HN THR 96 20.00 +/- 1.61 0.139% * 0.0156% (0.08 0.02 0.02) = 0.000% HG2 PRO 112 - HN THR 96 20.34 +/- 5.56 0.197% * 0.0094% (0.05 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN THR 96 23.02 +/- 2.58 0.098% * 0.0095% (0.05 0.02 0.02) = 0.000% HD2 PRO 59 - HN THR 96 19.29 +/- 1.54 0.156% * 0.0059% (0.03 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 212 (1.34, 8.96, 124.53 ppm): 18 chemical-shift based assignments, quality = 0.468, support = 5.44, residual support = 109.1: * O HB3 LEU 17 - HN LEU 17 2.84 +/- 0.53 37.922% * 85.7795% (0.49 10.0 5.43 113.82) = 94.368% kept HB3 LEU 17 - HN ILE 19 3.97 +/- 0.55 18.567% * 9.3341% (0.17 1.0 6.06 29.80) = 5.028% kept HB3 LYS+ 20 - HN THR 96 4.75 +/- 0.97 10.112% * 0.9871% (0.06 1.0 1.91 3.14) = 0.290% kept HB3 LYS+ 20 - HN ILE 19 6.78 +/- 0.45 2.879% * 3.3829% (0.11 1.0 3.46 46.43) = 0.283% kept HB3 LYS+ 20 - HN LEU 17 9.06 +/- 1.99 8.047% * 0.0544% (0.31 1.0 0.02 1.80) = 0.013% QB ALA 11 - HN LEU 17 7.19 +/- 2.02 5.254% * 0.0490% (0.28 1.0 0.02 0.02) = 0.007% QG2 THR 46 - HN LEU 17 7.08 +/- 1.40 3.048% * 0.0392% (0.22 1.0 0.02 0.02) = 0.003% HB2 ARG+ 22 - HN LEU 17 12.62 +/- 1.81 0.858% * 0.0927% (0.53 1.0 0.02 0.02) = 0.002% QG2 THR 46 - HN ILE 19 5.87 +/- 0.87 5.070% * 0.0141% (0.08 1.0 0.02 0.02) = 0.002% QB ALA 11 - HN ILE 19 9.15 +/- 2.14 2.181% * 0.0176% (0.10 1.0 0.02 0.02) = 0.001% HG3 LYS+ 81 - HN LEU 17 17.51 +/- 1.87 0.195% * 0.1069% (0.61 1.0 0.02 0.02) = 0.001% HG3 LYS+ 81 - HN THR 96 11.03 +/- 2.46 0.945% * 0.0203% (0.11 1.0 0.02 0.02) = 0.001% HB2 ARG+ 22 - HN ILE 19 11.76 +/- 0.48 0.570% * 0.0333% (0.19 1.0 0.02 0.02) = 0.001% HG3 LYS+ 81 - HN ILE 19 13.71 +/- 1.53 0.414% * 0.0384% (0.22 1.0 0.02 0.02) = 0.000% QB ALA 11 - HN THR 96 12.77 +/- 3.19 1.640% * 0.0093% (0.05 1.0 0.02 0.02) = 0.000% HB2 ARG+ 22 - HN THR 96 10.91 +/- 1.42 0.715% * 0.0176% (0.10 1.0 0.02 0.11) = 0.000% HB3 LEU 17 - HN THR 96 11.37 +/- 0.92 0.640% * 0.0163% (0.09 1.0 0.02 0.02) = 0.000% QG2 THR 46 - HN THR 96 10.38 +/- 0.92 0.941% * 0.0074% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 213 (0.90, 8.96, 124.53 ppm): 30 chemical-shift based assignments, quality = 0.579, support = 0.0385, residual support = 0.158: QG1 VAL 47 - HN LEU 17 8.15 +/- 1.45 5.936% * 8.7270% (0.98 0.02 0.02) = 14.519% kept QG2 VAL 87 - HN LEU 17 9.47 +/- 2.54 5.055% * 8.8836% (1.00 0.02 0.02) = 12.585% kept QG2 VAL 80 - HN THR 96 7.86 +/- 2.00 7.264% * 5.1288% (0.06 0.20 0.02) = 10.441% kept QG1 VAL 80 - HN LEU 17 9.91 +/- 1.44 4.019% * 7.7230% (0.87 0.02 0.02) = 8.699% kept QG1 VAL 80 - HN ILE 19 6.94 +/- 0.86 8.444% * 2.7727% (0.31 0.02 1.72) = 6.561% kept QG1 VAL 47 - HN ILE 19 7.67 +/- 1.15 6.677% * 3.1331% (0.35 0.02 0.02) = 5.863% kept QD1 LEU 67 - HN LEU 17 11.20 +/- 1.41 2.461% * 8.4222% (0.94 0.02 0.02) = 5.808% kept QG2 VAL 87 - HN ILE 19 8.76 +/- 1.72 5.186% * 3.1893% (0.36 0.02 0.02) = 4.635% kept QD1 LEU 67 - HN ILE 19 9.14 +/- 1.12 4.075% * 3.0237% (0.34 0.02 0.02) = 3.453% kept HG3 LYS+ 117 - HN LEU 17 19.88 +/- 7.76 1.405% * 7.9848% (0.90 0.02 0.02) = 3.143% kept QG2 VAL 40 - HN LEU 17 13.20 +/- 1.09 1.170% * 8.8836% (1.00 0.02 0.02) = 2.913% kept QG2 VAL 87 - HN THR 96 9.30 +/- 2.37 5.826% * 1.6845% (0.19 0.02 0.02) = 2.750% kept QG1 VAL 80 - HN THR 96 7.66 +/- 1.49 6.665% * 1.4644% (0.16 0.02 0.02) = 2.735% kept QG2 VAL 40 - HN ILE 19 10.33 +/- 0.79 2.373% * 3.1893% (0.36 0.02 0.02) = 2.121% kept QG2 VAL 40 - HN THR 96 8.91 +/- 1.59 4.437% * 1.6845% (0.19 0.02 0.02) = 2.095% kept QD1 LEU 67 - HN THR 96 8.83 +/- 1.42 4.637% * 1.5970% (0.18 0.02 0.02) = 2.075% kept QG2 VAL 80 - HN LEU 17 10.86 +/- 1.26 2.283% * 2.7480% (0.31 0.02 0.02) = 1.758% kept QG2 VAL 80 - HN ILE 19 7.82 +/- 0.80 5.533% * 0.9866% (0.11 0.02 1.72) = 1.530% kept QG2 VAL 125 - HN LEU 17 21.03 +/- 7.79 1.087% * 4.6842% (0.53 0.02 0.02) = 1.427% kept QG1 VAL 47 - HN THR 96 10.78 +/- 1.02 2.085% * 1.6548% (0.19 0.02 0.02) = 0.967% kept HG3 LYS+ 117 - HN ILE 19 20.65 +/- 7.99 1.096% * 2.8667% (0.32 0.02 0.02) = 0.880% kept HG3 LYS+ 110 - HN LEU 17 19.42 +/- 5.85 1.385% * 1.9822% (0.22 0.02 0.02) = 0.769% kept QG2 VAL 125 - HN THR 96 23.51 +/- 9.75 2.154% * 0.8882% (0.10 0.02 0.02) = 0.536% kept QG2 VAL 125 - HN ILE 19 21.70 +/- 8.16 0.749% * 1.6817% (0.19 0.02 0.02) = 0.353% kept HG3 LYS+ 110 - HN THR 96 22.15 +/- 7.43 3.180% * 0.3759% (0.04 0.02 0.02) = 0.335% kept HG3 LYS+ 117 - HN THR 96 23.75 +/- 8.87 0.668% * 1.5140% (0.17 0.02 0.02) = 0.283% kept HG3 LYS+ 110 - HN ILE 19 20.04 +/- 6.52 1.356% * 0.7116% (0.08 0.02 0.02) = 0.270% kept HG12 ILE 68 - HN LEU 17 17.14 +/- 1.40 0.567% * 1.5592% (0.17 0.02 0.02) = 0.248% kept HG12 ILE 68 - HN ILE 19 14.91 +/- 1.13 0.839% * 0.5598% (0.06 0.02 0.02) = 0.132% kept HG12 ILE 68 - HN THR 96 12.37 +/- 1.27 1.388% * 0.2957% (0.03 0.02 0.02) = 0.115% kept Reference assignment not found: QD1 LEU 17 - HN LEU 17 Distance limit 4.52 A violated in 0 structures by 0.32 A, kept. Not enough support, support cutoff is 0.27 Peak unassigned. Peak 214 (1.57, 8.96, 124.53 ppm): 33 chemical-shift based assignments, quality = 0.531, support = 6.05, residual support = 105.0: O HB ILE 19 - HN ILE 19 2.90 +/- 0.37 22.678% * 43.6063% (0.34 10.0 7.08 122.93) = 54.028% kept * HG LEU 17 - HN LEU 17 3.43 +/- 0.77 17.268% * 32.9252% (0.92 1.0 5.56 113.82) = 31.061% kept HG LEU 17 - HN ILE 19 3.43 +/- 1.26 19.668% * 9.3939% (0.33 1.0 4.42 29.80) = 10.094% kept HB3 LYS+ 32 - HN LEU 17 5.71 +/- 1.98 11.714% * 5.4602% (0.69 1.0 1.24 2.83) = 3.494% kept HD3 LYS+ 32 - HN LEU 17 5.88 +/- 1.84 4.864% * 2.2406% (0.22 1.0 1.57 2.83) = 0.595% kept HB ILE 19 - HN LEU 17 6.27 +/- 0.80 2.472% * 2.1820% (0.94 1.0 0.36 29.80) = 0.295% kept HB3 LYS+ 32 - HN ILE 19 6.44 +/- 1.19 2.145% * 2.1697% (0.25 1.0 1.37 2.52) = 0.254% kept HD3 LYS+ 32 - HN ILE 19 6.38 +/- 1.58 3.613% * 0.4447% (0.08 1.0 0.87 2.52) = 0.088% HB ILE 19 - HN THR 96 7.48 +/- 0.69 1.473% * 0.7852% (0.18 1.0 0.68 1.58) = 0.063% HG12 ILE 29 - HN LEU 17 6.81 +/- 1.59 1.928% * 0.0676% (0.53 1.0 0.02 30.68) = 0.007% HG13 ILE 29 - HN LEU 17 6.83 +/- 1.32 1.887% * 0.0438% (0.34 1.0 0.02 30.68) = 0.005% HB3 LEU 90 - HN LEU 17 11.35 +/- 3.94 0.972% * 0.0576% (0.45 1.0 0.02 0.02) = 0.003% HB3 LEU 90 - HN ILE 19 10.31 +/- 3.56 1.503% * 0.0207% (0.16 1.0 0.02 0.02) = 0.002% HG12 ILE 29 - HN ILE 19 7.58 +/- 0.97 1.181% * 0.0243% (0.19 1.0 0.02 0.02) = 0.002% QB ALA 42 - HN LEU 17 11.12 +/- 1.34 0.372% * 0.0676% (0.53 1.0 0.02 0.02) = 0.001% HG13 ILE 29 - HN ILE 19 7.26 +/- 1.13 1.380% * 0.0157% (0.12 1.0 0.02 0.02) = 0.001% QB ALA 42 - HN ILE 19 9.25 +/- 0.73 0.674% * 0.0243% (0.19 1.0 0.02 0.02) = 0.001% HD3 LYS+ 60 - HN LEU 17 19.15 +/- 2.56 0.136% * 0.1114% (0.87 1.0 0.02 0.02) = 0.001% HG LEU 17 - HN THR 96 10.30 +/- 0.75 0.481% * 0.0225% (0.17 1.0 0.02 0.02) = 0.001% HD3 LYS+ 81 - HN LEU 17 18.21 +/- 1.87 0.101% * 0.1028% (0.80 1.0 0.02 0.02) = 0.001% QG2 THR 24 - HN LEU 17 13.09 +/- 1.79 0.307% * 0.0320% (0.25 1.0 0.02 0.02) = 0.001% HD3 LYS+ 81 - HN ILE 19 14.49 +/- 1.43 0.205% * 0.0369% (0.29 1.0 0.02 0.02) = 0.000% HD3 LYS+ 81 - HN THR 96 12.11 +/- 1.98 0.375% * 0.0195% (0.15 1.0 0.02 0.02) = 0.000% HB3 LEU 90 - HN THR 96 12.52 +/- 2.33 0.456% * 0.0109% (0.08 1.0 0.02 0.02) = 0.000% QB ALA 42 - HN THR 96 12.09 +/- 1.51 0.357% * 0.0128% (0.10 1.0 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN ILE 19 19.23 +/- 1.71 0.106% * 0.0400% (0.31 1.0 0.02 0.02) = 0.000% HG12 ILE 29 - HN THR 96 11.98 +/- 1.02 0.321% * 0.0128% (0.10 1.0 0.02 0.02) = 0.000% HB3 LYS+ 32 - HN THR 96 13.68 +/- 1.39 0.224% * 0.0167% (0.13 1.0 0.02 0.02) = 0.000% HG13 ILE 29 - HN THR 96 11.70 +/- 1.09 0.327% * 0.0083% (0.06 1.0 0.02 0.02) = 0.000% QG2 THR 24 - HN ILE 19 13.86 +/- 1.08 0.235% * 0.0115% (0.09 1.0 0.02 0.02) = 0.000% HD3 LYS+ 32 - HN THR 96 13.62 +/- 1.83 0.315% * 0.0054% (0.04 1.0 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN THR 96 22.47 +/- 1.63 0.066% * 0.0211% (0.16 1.0 0.02 0.02) = 0.000% QG2 THR 24 - HN THR 96 15.18 +/- 1.15 0.197% * 0.0061% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 215 (0.93, 8.58, 124.50 ppm): 13 chemical-shift based assignments, quality = 0.498, support = 4.21, residual support = 40.3: * QG2 VAL 73 - HN VAL 73 1.96 +/- 0.15 86.557% * 64.8008% (0.48 4.32 41.14) = 96.673% kept HG12 ILE 68 - HN VAL 73 5.56 +/- 1.17 6.706% * 26.0826% (0.98 0.86 17.79) = 3.015% kept QD1 LEU 67 - HN VAL 73 7.15 +/- 1.32 3.268% * 5.2298% (0.22 0.76 0.10) = 0.295% kept QD1 LEU 17 - HN VAL 73 14.95 +/- 1.63 0.305% * 0.5827% (0.94 0.02 0.02) = 0.003% QG2 VAL 80 - HN VAL 73 13.69 +/- 1.06 0.306% * 0.5343% (0.86 0.02 0.02) = 0.003% QG2 VAL 62 - HN VAL 73 13.41 +/- 2.33 0.351% * 0.3736% (0.60 0.02 0.02) = 0.002% QG2 VAL 99 - HN VAL 73 10.06 +/- 1.35 1.228% * 0.0950% (0.15 0.02 0.02) = 0.002% QG2 VAL 105 - HN VAL 73 17.70 +/- 2.48 0.169% * 0.5945% (0.96 0.02 0.02) = 0.002% HG3 LYS+ 110 - HN VAL 73 23.50 +/- 6.99 0.169% * 0.5827% (0.94 0.02 0.02) = 0.002% QG1 VAL 105 - HN VAL 73 17.29 +/- 2.27 0.168% * 0.5686% (0.92 0.02 0.02) = 0.002% QG2 ILE 29 - HN VAL 73 15.95 +/- 1.24 0.211% * 0.2762% (0.45 0.02 0.02) = 0.001% QG1 VAL 47 - HN VAL 73 11.96 +/- 1.14 0.482% * 0.1079% (0.17 0.02 0.02) = 0.001% HG3 LYS+ 117 - HN VAL 73 26.40 +/- 6.02 0.079% * 0.1713% (0.28 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 216 (4.57, 8.58, 124.50 ppm): 4 chemical-shift based assignments, quality = 0.644, support = 4.7, residual support = 20.9: * O HA LYS+ 72 - HN VAL 73 2.41 +/- 0.10 98.789% * 99.7697% (0.64 10.0 4.70 20.88) = 99.998% kept HA LYS+ 78 - HN VAL 73 11.99 +/- 1.12 0.882% * 0.1539% (0.99 1.0 0.02 0.02) = 0.001% HA LEU 17 - HN VAL 73 20.44 +/- 1.43 0.179% * 0.0526% (0.34 1.0 0.02 0.02) = 0.000% HA ASP- 25 - HN VAL 73 22.05 +/- 1.91 0.150% * 0.0238% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 217 (8.58, 8.58, 124.50 ppm): 1 diagonal assignment: * HN VAL 73 - HN VAL 73 (0.99) kept Peak 218 (1.95, 8.58, 124.50 ppm): 14 chemical-shift based assignments, quality = 0.248, support = 3.28, residual support = 41.1: * O HB VAL 73 - HN VAL 73 2.62 +/- 0.17 93.220% * 96.6412% (0.25 10.0 3.29 41.14) = 99.976% kept HB2 GLU- 75 - HN VAL 73 7.58 +/- 0.58 4.273% * 0.3740% (0.96 1.0 0.02 0.15) = 0.018% HB3 LYS+ 55 - HN VAL 73 21.09 +/- 3.39 0.221% * 0.3867% (0.99 1.0 0.02 0.02) = 0.001% HB3 GLU- 109 - HN VAL 73 23.67 +/- 5.27 0.314% * 0.2507% (0.64 1.0 0.02 0.02) = 0.001% HG3 PRO 116 - HN VAL 73 24.94 +/- 5.25 0.169% * 0.3103% (0.80 1.0 0.02 0.02) = 0.001% HB ILE 29 - HN VAL 73 17.61 +/- 1.53 0.327% * 0.1455% (0.37 1.0 0.02 0.02) = 0.001% HB2 PRO 35 - HN VAL 73 23.32 +/- 1.39 0.139% * 0.3362% (0.86 1.0 0.02 0.02) = 0.001% HG3 PRO 31 - HN VAL 73 25.04 +/- 2.27 0.117% * 0.3841% (0.99 1.0 0.02 0.02) = 0.001% HB2 PRO 116 - HN VAL 73 26.07 +/- 5.56 0.150% * 0.2814% (0.72 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - HN VAL 73 21.59 +/- 5.20 0.259% * 0.1492% (0.38 1.0 0.02 0.02) = 0.000% HB2 GLU- 10 - HN VAL 73 26.29 +/- 3.55 0.120% * 0.2814% (0.72 1.0 0.02 0.02) = 0.000% HB2 LEU 23 - HN VAL 73 17.58 +/- 1.96 0.354% * 0.0863% (0.22 1.0 0.02 0.02) = 0.000% HB VAL 13 - HN VAL 73 29.13 +/- 3.17 0.077% * 0.2962% (0.76 1.0 0.02 0.02) = 0.000% HG3 PRO 104 - HN VAL 73 19.96 +/- 3.10 0.261% * 0.0767% (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 219 (1.82, 8.58, 124.50 ppm): 11 chemical-shift based assignments, quality = 0.654, support = 4.41, residual support = 20.8: HD3 LYS+ 72 - HN VAL 73 4.44 +/- 1.16 33.436% * 76.8530% (0.86 4.09 20.88) = 69.556% kept * HB3 LYS+ 72 - HN VAL 73 3.39 +/- 0.24 56.465% * 19.7371% (0.17 5.20 20.88) = 30.166% kept HB2 LYS+ 66 - HN VAL 73 8.16 +/- 1.95 5.938% * 1.5501% (0.48 0.15 0.02) = 0.249% kept HB2 PRO 59 - HN VAL 73 17.60 +/- 3.30 1.117% * 0.3619% (0.83 0.02 0.02) = 0.011% HG3 LYS+ 108 - HN VAL 73 22.09 +/- 4.71 0.568% * 0.4181% (0.96 0.02 0.02) = 0.006% HD3 LYS+ 117 - HN VAL 73 26.48 +/- 5.74 0.331% * 0.4247% (0.98 0.02 0.02) = 0.004% HB2 GLU- 109 - HN VAL 73 23.90 +/- 5.00 0.330% * 0.3311% (0.76 0.02 0.02) = 0.003% HB3 LYS+ 63 - HN VAL 73 16.30 +/- 1.87 0.635% * 0.0857% (0.20 0.02 0.02) = 0.001% HB3 LYS+ 108 - HN VAL 73 21.49 +/- 4.34 0.420% * 0.0857% (0.20 0.02 0.02) = 0.001% HB3 LYS+ 60 - HN VAL 73 19.60 +/- 2.27 0.398% * 0.0857% (0.20 0.02 0.02) = 0.001% HB2 PRO 104 - HN VAL 73 20.07 +/- 2.86 0.362% * 0.0668% (0.15 0.02 0.02) = 0.001% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 220 (4.17, 8.58, 124.50 ppm): 7 chemical-shift based assignments, quality = 0.76, support = 4.1, residual support = 41.1: * O HA VAL 73 - HN VAL 73 2.85 +/- 0.03 97.288% * 99.4286% (0.76 10.0 4.10 41.14) = 99.997% kept HA VAL 65 - HN VAL 73 12.31 +/- 0.82 1.256% * 0.0894% (0.68 1.0 0.02 0.02) = 0.001% HB THR 106 - HN VAL 73 20.97 +/- 4.53 0.500% * 0.1231% (0.94 1.0 0.02 0.02) = 0.001% HA VAL 105 - HN VAL 73 20.28 +/- 2.64 0.344% * 0.1231% (0.94 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN VAL 73 20.96 +/- 1.27 0.254% * 0.1245% (0.95 1.0 0.02 0.02) = 0.000% HA VAL 87 - HN VAL 73 23.40 +/- 1.96 0.192% * 0.0789% (0.60 1.0 0.02 0.02) = 0.000% HB2 SER 88 - HN VAL 73 25.61 +/- 3.19 0.165% * 0.0324% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 221 (1.53, 8.58, 124.50 ppm): 5 chemical-shift based assignments, quality = 0.463, support = 4.79, residual support = 20.9: HB2 LYS+ 72 - HN VAL 73 3.32 +/- 0.79 57.786% * 43.7368% (0.41 4.80 20.88) = 52.465% kept * HG3 LYS+ 72 - HN VAL 73 4.23 +/- 0.73 40.950% * 55.9151% (0.52 4.79 20.88) = 47.532% kept QG2 THR 24 - HN VAL 73 15.85 +/- 1.87 0.557% * 0.1234% (0.28 0.02 0.02) = 0.001% HD3 LYS+ 108 - HN VAL 73 22.04 +/- 4.52 0.282% * 0.1369% (0.31 0.02 0.02) = 0.001% HG13 ILE 29 - HN VAL 73 17.19 +/- 1.44 0.425% * 0.0878% (0.20 0.02 0.02) = 0.001% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 222 (4.72, 8.58, 124.50 ppm): 6 chemical-shift based assignments, quality = 0.765, support = 0.02, residual support = 0.02: HA VAL 99 - HN VAL 73 9.98 +/- 1.43 49.614% * 13.0659% (0.60 0.02 0.02) = 41.100% kept HA THR 39 - HN VAL 73 14.12 +/- 0.77 18.876% * 19.3196% (0.89 0.02 0.02) = 23.121% kept HA LYS+ 20 - HN VAL 73 16.11 +/- 1.43 12.683% * 21.1155% (0.98 0.02 0.02) = 16.979% kept HA THR 61 - HN VAL 73 18.15 +/- 1.47 9.615% * 16.4631% (0.76 0.02 0.02) = 10.036% kept HA2 GLY 30 - HN VAL 73 22.50 +/- 2.48 4.595% * 20.3779% (0.94 0.02 0.02) = 5.936% kept HA GLN 16 - HN VAL 73 23.17 +/- 2.04 4.618% * 9.6580% (0.45 0.02 0.02) = 2.828% kept Distance limit 5.17 A violated in 19 structures by 4.37 A, eliminated. Peak unassigned. Peak 225 (8.73, 8.74, 124.39 ppm): 1 diagonal assignment: * HN GLU- 56 - HN GLU- 56 (0.87) kept Peak 226 (4.51, 8.74, 124.39 ppm): 7 chemical-shift based assignments, quality = 0.999, support = 3.98, residual support = 21.9: * O HA LYS+ 55 - HN GLU- 56 2.95 +/- 0.50 88.980% * 99.6737% (1.00 10.0 3.98 21.90) = 99.992% kept HB THR 46 - HN GLU- 56 14.99 +/- 3.52 6.831% * 0.0865% (0.87 1.0 0.02 0.02) = 0.007% HA CYS 123 - HN GLU- 56 21.63 +/- 9.08 1.061% * 0.0564% (0.57 1.0 0.02 0.02) = 0.001% HA ALA 103 - HN GLU- 56 15.72 +/- 4.22 1.409% * 0.0222% (0.22 1.0 0.02 0.02) = 0.000% HB THR 79 - HN GLU- 56 25.43 +/- 3.13 0.235% * 0.0894% (0.90 1.0 0.02 0.02) = 0.000% HA LYS+ 32 - HN GLU- 56 16.79 +/- 4.13 1.296% * 0.0154% (0.15 1.0 0.02 0.02) = 0.000% HA SER 77 - HN GLU- 56 26.93 +/- 3.58 0.188% * 0.0564% (0.57 1.0 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.02 A, kept. Peak 227 (1.96, 8.74, 124.39 ppm): 15 chemical-shift based assignments, quality = 0.612, support = 4.32, residual support = 33.3: * O HB3 GLU- 56 - HN GLU- 56 3.27 +/- 0.47 45.440% * 78.8017% (0.61 10.0 4.34 35.65) = 83.290% kept HB3 LYS+ 55 - HN GLU- 56 3.49 +/- 1.01 40.177% * 17.6973% (0.65 1.0 4.21 21.90) = 16.539% kept HG2 PRO 112 - HN GLU- 56 13.51 +/- 6.62 2.361% * 1.9743% (0.43 1.0 0.71 0.02) = 0.108% kept HG3 PRO 116 - HN GLU- 56 16.22 +/- 7.91 2.998% * 0.6720% (0.94 1.0 0.11 0.02) = 0.047% HG3 PRO 31 - HN GLU- 56 15.23 +/- 3.98 2.106% * 0.0892% (0.69 1.0 0.02 0.02) = 0.004% HG3 PRO 104 - HN GLU- 56 15.92 +/- 4.23 1.137% * 0.0943% (0.73 1.0 0.02 0.02) = 0.002% HB3 GLU- 109 - HN GLU- 56 16.82 +/- 4.18 0.764% * 0.1296% (1.00 1.0 0.02 0.02) = 0.002% HB VAL 13 - HN GLU- 56 17.99 +/- 5.18 0.781% * 0.1254% (0.96 1.0 0.02 0.02) = 0.002% HB2 PRO 116 - HN GLU- 56 17.41 +/- 8.05 1.713% * 0.0257% (0.20 1.0 0.02 0.02) = 0.001% HB VAL 73 - HN GLU- 56 20.63 +/- 3.77 0.308% * 0.1040% (0.80 1.0 0.02 0.02) = 0.001% HB2 LYS+ 108 - HN GLU- 56 16.10 +/- 4.91 0.972% * 0.0324% (0.25 1.0 0.02 0.02) = 0.001% HB2 PRO 35 - HN GLU- 56 22.28 +/- 3.73 0.172% * 0.1165% (0.90 1.0 0.02 0.02) = 0.000% HB2 GLU- 10 - HN GLU- 56 19.25 +/- 5.15 0.763% * 0.0257% (0.20 1.0 0.02 0.02) = 0.000% HB2 GLU- 75 - HN GLU- 56 24.17 +/- 3.91 0.157% * 0.0582% (0.45 1.0 0.02 0.02) = 0.000% HB2 PRO 86 - HN GLU- 56 22.98 +/- 3.51 0.153% * 0.0534% (0.41 1.0 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 228 (2.32, 8.74, 124.39 ppm): 6 chemical-shift based assignments, quality = 0.454, support = 4.37, residual support = 35.1: * HG3 GLU- 56 - HN GLU- 56 3.00 +/- 0.64 86.016% * 73.6870% (0.45 4.43 35.65) = 98.328% kept HG2 PRO 112 - HN GLU- 56 13.51 +/- 6.62 4.306% * 23.2006% (0.88 0.71 0.02) = 1.550% kept HB3 PRO 116 - HN GLU- 56 17.29 +/- 8.09 4.338% * 1.3831% (0.34 0.11 0.02) = 0.093% HG2 GLU- 64 - HN GLU- 56 12.00 +/- 2.62 4.721% * 0.3049% (0.41 0.02 0.02) = 0.022% HB2 TYR 83 - HN GLU- 56 21.29 +/- 2.35 0.366% * 0.6845% (0.92 0.02 0.02) = 0.004% HB3 PRO 86 - HN GLU- 56 23.48 +/- 3.22 0.253% * 0.7399% (1.00 0.02 0.02) = 0.003% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 229 (2.11, 8.74, 124.39 ppm): 13 chemical-shift based assignments, quality = 0.921, support = 4.42, residual support = 35.5: * O HB2 GLU- 56 - HN GLU- 56 3.32 +/- 0.69 67.519% * 96.1245% (0.92 10.0 4.44 35.65) = 99.535% kept HG2 PRO 112 - HN GLU- 56 13.51 +/- 6.62 9.078% * 3.1889% (0.86 1.0 0.71 0.02) = 0.444% kept HB VAL 65 - HN GLU- 56 11.38 +/- 3.22 5.136% * 0.0756% (0.73 1.0 0.02 0.02) = 0.006% HB VAL 105 - HN GLU- 56 16.51 +/- 4.91 3.420% * 0.0756% (0.73 1.0 0.02 0.02) = 0.004% HB3 LEU 43 - HN GLU- 56 16.74 +/- 3.09 1.485% * 0.1039% (1.00 1.0 0.02 0.02) = 0.002% HB2 MET 118 - HN GLU- 56 20.26 +/- 8.46 2.666% * 0.0548% (0.53 1.0 0.02 0.02) = 0.002% HB2 LYS+ 110 - HN GLU- 56 15.62 +/- 4.85 4.194% * 0.0321% (0.31 1.0 0.02 0.02) = 0.002% HG2 GLU- 45 - HN GLU- 56 16.15 +/- 3.79 1.285% * 0.0548% (0.53 1.0 0.02 0.02) = 0.001% HB VAL 125 - HN GLU- 56 23.33 +/- 9.54 1.679% * 0.0391% (0.37 1.0 0.02 0.02) = 0.001% HB3 GLU- 75 - HN GLU- 56 23.84 +/- 3.90 0.430% * 0.1002% (0.96 1.0 0.02 0.02) = 0.001% HB2 ASP- 28 - HN GLU- 56 14.32 +/- 2.38 1.412% * 0.0260% (0.25 1.0 0.02 0.02) = 0.001% HD3 LYS+ 110 - HN GLU- 56 16.62 +/- 4.73 1.403% * 0.0260% (0.25 1.0 0.02 0.02) = 0.001% HB VAL 87 - HN GLU- 56 23.87 +/- 3.02 0.293% * 0.0985% (0.94 1.0 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 230 (4.25, 8.74, 124.39 ppm): 21 chemical-shift based assignments, quality = 0.685, support = 4.8, residual support = 35.2: * O HA GLU- 56 - HN GLU- 56 2.49 +/- 0.28 70.677% * 90.9912% (0.69 10.0 4.83 35.65) = 98.848% kept HA GLU- 54 - HN GLU- 56 5.44 +/- 1.12 9.745% * 7.5514% (0.57 1.0 2.01 0.02) = 1.131% kept HA PRO 52 - HN GLU- 56 7.33 +/- 1.45 6.375% * 0.0594% (0.45 1.0 0.02 0.02) = 0.006% HA PRO 59 - HN GLU- 56 9.08 +/- 1.27 1.748% * 0.1106% (0.83 1.0 0.02 0.28) = 0.003% HA ASN 119 - HN GLU- 56 20.17 +/- 8.48 1.421% * 0.1325% (1.00 1.0 0.02 0.02) = 0.003% HA SER 49 - HN GLU- 56 10.45 +/- 3.00 3.222% * 0.0409% (0.31 1.0 0.02 0.02) = 0.002% HA GLU- 64 - HN GLU- 56 13.42 +/- 3.04 0.766% * 0.1106% (0.83 1.0 0.02 0.02) = 0.001% HA GLU- 107 - HN GLU- 56 16.20 +/- 5.15 0.635% * 0.1325% (1.00 1.0 0.02 0.02) = 0.001% HA ALA 11 - HN GLU- 56 18.40 +/- 4.01 0.390% * 0.1298% (0.98 1.0 0.02 0.02) = 0.001% HB3 SER 49 - HN GLU- 56 12.42 +/- 2.71 1.057% * 0.0386% (0.29 1.0 0.02 0.02) = 0.001% HA LYS+ 108 - HN GLU- 56 16.57 +/- 4.39 0.533% * 0.0750% (0.57 1.0 0.02 0.02) = 0.001% HA GLU- 10 - HN GLU- 56 19.20 +/- 4.82 0.511% * 0.0750% (0.57 1.0 0.02 0.02) = 0.001% HA GLU- 109 - HN GLU- 56 15.55 +/- 4.58 1.081% * 0.0232% (0.17 1.0 0.02 0.02) = 0.000% HA VAL 122 - HN GLU- 56 19.22 +/- 8.59 0.673% * 0.0330% (0.25 1.0 0.02 0.02) = 0.000% HA ALA 42 - HN GLU- 56 17.65 +/- 3.49 0.367% * 0.0497% (0.37 1.0 0.02 0.02) = 0.000% HA ASN 76 - HN GLU- 56 22.80 +/- 3.38 0.126% * 0.1322% (1.00 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HN GLU- 56 23.09 +/- 3.73 0.122% * 0.1149% (0.87 1.0 0.02 0.02) = 0.000% HA VAL 94 - HN GLU- 56 20.16 +/- 2.63 0.182% * 0.0545% (0.41 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HN GLU- 56 21.60 +/- 2.60 0.137% * 0.0594% (0.45 1.0 0.02 0.02) = 0.000% HA SER 85 - HN GLU- 56 22.54 +/- 2.23 0.115% * 0.0594% (0.45 1.0 0.02 0.02) = 0.000% HA LEU 90 - HN GLU- 56 23.86 +/- 3.91 0.117% * 0.0262% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 231 (7.81, 8.74, 124.39 ppm): 5 chemical-shift based assignments, quality = 0.989, support = 4.65, residual support = 21.9: * T HN LYS+ 55 - HN GLU- 56 3.64 +/- 0.82 84.139% * 99.3089% (0.99 10.00 4.65 21.90) = 99.939% kept T HN LYS+ 63 - HN GLU- 56 13.01 +/- 4.04 8.675% * 0.5673% (0.57 10.00 0.02 0.02) = 0.059% HN THR 46 - HN GLU- 56 14.37 +/- 3.27 5.963% * 0.0223% (0.22 1.00 0.02 0.02) = 0.002% HN ALA 93 - HN GLU- 56 23.43 +/- 3.23 0.745% * 0.0766% (0.76 1.00 0.02 0.02) = 0.001% HN VAL 87 - HN GLU- 56 23.69 +/- 2.56 0.477% * 0.0250% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 232 (1.31, 8.74, 124.39 ppm): 6 chemical-shift based assignments, quality = 0.724, support = 3.97, residual support = 21.9: HB2 LYS+ 55 - HN GLU- 56 3.52 +/- 0.96 75.530% * 98.2172% (0.73 3.98 21.90) = 99.846% kept QG2 THR 46 - HN GLU- 56 11.72 +/- 2.68 10.485% * 0.5196% (0.76 0.02 0.02) = 0.073% QB ALA 103 - HN GLU- 56 13.23 +/- 3.69 7.044% * 0.6432% (0.94 0.02 0.02) = 0.061% HG13 ILE 101 - HN GLU- 56 12.23 +/- 2.39 4.563% * 0.1891% (0.28 0.02 0.02) = 0.012% HB2 ARG+ 22 - HN GLU- 56 14.06 +/- 2.49 2.134% * 0.2795% (0.41 0.02 0.02) = 0.008% HG2 LYS+ 81 - HN GLU- 56 26.68 +/- 3.18 0.244% * 0.1514% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 233 (1.54, 7.73, 124.20 ppm): 9 chemical-shift based assignments, quality = 0.686, support = 3.63, residual support = 19.9: * O QB ALA 42 - HN ALA 42 2.09 +/- 0.08 96.944% * 99.3428% (0.69 10.0 3.63 19.90) = 99.998% kept HG13 ILE 29 - HN ALA 42 14.21 +/- 1.51 0.359% * 0.1255% (0.87 1.0 0.02 0.02) = 0.000% HB ILE 19 - HN ALA 42 10.15 +/- 0.52 0.894% * 0.0361% (0.25 1.0 0.02 0.02) = 0.000% HG12 ILE 29 - HN ALA 42 14.97 +/- 1.03 0.285% * 0.0993% (0.69 1.0 0.02 0.02) = 0.000% HD3 LYS+ 81 - HN ALA 42 13.10 +/- 0.84 0.420% * 0.0595% (0.41 1.0 0.02 0.02) = 0.000% HG LEU 17 - HN ALA 42 12.98 +/- 1.79 0.537% * 0.0402% (0.28 1.0 0.02 0.02) = 0.000% QG2 THR 24 - HN ALA 42 18.08 +/- 1.02 0.154% * 0.1368% (0.94 1.0 0.02 0.02) = 0.000% HB3 LEU 90 - HN ALA 42 19.77 +/- 3.72 0.153% * 0.1105% (0.76 1.0 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN ALA 42 15.54 +/- 1.40 0.255% * 0.0493% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 234 (7.72, 7.73, 124.20 ppm): 1 diagonal assignment: * HN ALA 42 - HN ALA 42 (0.92) kept Peak 235 (3.81, 7.73, 124.20 ppm): 5 chemical-shift based assignments, quality = 0.999, support = 1.84, residual support = 12.5: * HB3 SER 41 - HN ALA 42 2.97 +/- 0.26 98.170% * 96.8399% (1.00 1.84 12.47) = 99.985% kept HD3 PRO 86 - HN ALA 42 17.51 +/- 2.36 0.793% * 0.8438% (0.80 0.02 0.02) = 0.007% HD3 PRO 112 - HN ALA 42 22.39 +/- 4.36 0.334% * 0.9968% (0.94 0.02 0.02) = 0.004% HD3 PRO 116 - HN ALA 42 23.37 +/- 6.35 0.347% * 0.7652% (0.73 0.02 0.02) = 0.003% HA2 GLY 92 - HN ALA 42 20.55 +/- 2.82 0.357% * 0.5544% (0.53 0.02 0.02) = 0.002% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 236 (4.22, 7.73, 124.20 ppm): 10 chemical-shift based assignments, quality = 0.725, support = 3.25, residual support = 19.9: * O HA ALA 42 - HN ALA 42 2.86 +/- 0.04 94.769% * 99.2148% (0.73 10.0 3.25 19.90) = 99.995% kept HB3 SER 49 - HN ALA 42 11.42 +/- 1.35 1.704% * 0.0761% (0.56 1.0 0.02 0.02) = 0.001% HA SER 49 - HN ALA 42 13.06 +/- 0.65 1.030% * 0.1094% (0.80 1.0 0.02 0.02) = 0.001% HA ASP- 82 - HN ALA 42 13.20 +/- 0.40 0.977% * 0.0829% (0.61 1.0 0.02 0.02) = 0.001% HA GLU- 109 - HN ALA 42 24.19 +/- 3.94 0.210% * 0.1292% (0.94 1.0 0.02 0.02) = 0.000% HA GLU- 12 - HN ALA 42 22.70 +/- 1.81 0.203% * 0.1339% (0.98 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HN ALA 42 21.96 +/- 2.10 0.245% * 0.0719% (0.53 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN ALA 42 17.87 +/- 1.85 0.446% * 0.0380% (0.28 1.0 0.02 0.02) = 0.000% HA GLU- 10 - HN ALA 42 22.76 +/- 2.55 0.211% * 0.0719% (0.53 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN ALA 42 24.07 +/- 4.22 0.205% * 0.0719% (0.53 1.0 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 237 (8.16, 7.73, 124.20 ppm): 4 chemical-shift based assignments, quality = 0.997, support = 3.0, residual support = 12.5: * T HN SER 41 - HN ALA 42 2.52 +/- 0.13 97.336% * 99.8310% (1.00 10.00 3.00 12.47) = 99.998% kept HN SER 77 - HN ALA 42 9.81 +/- 0.68 1.745% * 0.0647% (0.65 1.00 0.02 0.02) = 0.001% HN GLN 16 - HN ALA 42 16.91 +/- 1.87 0.384% * 0.0868% (0.87 1.00 0.02 0.02) = 0.000% HN ALA 33 - HN ALA 42 14.69 +/- 0.90 0.535% * 0.0175% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 238 (1.38, 7.73, 124.20 ppm): 12 chemical-shift based assignments, quality = 0.94, support = 2.28, residual support = 14.8: * QG2 THR 39 - HN ALA 42 3.96 +/- 0.48 62.274% * 93.4177% (0.94 2.29 14.84) = 99.419% kept QB ALA 37 - HN ALA 42 7.30 +/- 0.65 11.122% * 2.1192% (0.22 0.22 0.02) = 0.403% kept HG LEU 67 - HN ALA 42 8.13 +/- 1.36 10.383% * 0.3238% (0.37 0.02 0.12) = 0.057% HG2 LYS+ 78 - HN ALA 42 11.88 +/- 0.91 2.718% * 0.6908% (0.80 0.02 0.02) = 0.032% HG13 ILE 68 - HN ALA 42 14.39 +/- 0.95 1.464% * 0.8627% (1.00 0.02 0.02) = 0.022% QB ALA 93 - HN ALA 42 14.51 +/- 3.05 2.676% * 0.3547% (0.41 0.02 0.02) = 0.016% HD3 LYS+ 20 - HN ALA 42 16.62 +/- 0.77 0.930% * 0.6593% (0.76 0.02 0.02) = 0.010% HG13 ILE 100 - HN ALA 42 15.22 +/- 2.93 1.585% * 0.3547% (0.41 0.02 0.02) = 0.010% HB3 LEU 17 - HN ALA 42 12.85 +/- 2.14 2.324% * 0.2399% (0.28 0.02 0.02) = 0.010% HB3 LYS+ 20 - HN ALA 42 14.86 +/- 0.80 1.327% * 0.3868% (0.45 0.02 0.02) = 0.009% HG3 LYS+ 81 - HN ALA 42 12.31 +/- 1.42 2.437% * 0.1707% (0.20 0.02 0.02) = 0.007% QB ALA 11 - HN ALA 42 18.16 +/- 2.62 0.761% * 0.4199% (0.49 0.02 0.02) = 0.005% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 239 (7.97, 7.73, 124.20 ppm): 3 chemical-shift based assignments, quality = 0.8, support = 4.36, residual support = 22.7: * T HN LEU 43 - HN ALA 42 2.43 +/- 0.16 99.487% * 99.9194% (0.80 10.00 4.36 22.66) = 100.000% kept HN LYS+ 72 - HN ALA 42 15.48 +/- 0.76 0.416% * 0.0559% (0.45 1.00 0.02 0.02) = 0.000% HN MET 126 - HN ALA 42 32.36 +/- 9.89 0.097% * 0.0247% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 240 (8.58, 7.73, 124.20 ppm): 4 chemical-shift based assignments, quality = 0.99, support = 2.87, residual support = 14.8: * T HN THR 39 - HN ALA 42 2.83 +/- 0.20 91.521% * 99.7519% (0.99 10.00 2.87 14.84) = 99.991% kept HN VAL 80 - HN ALA 42 7.00 +/- 0.64 6.608% * 0.1004% (1.00 1.00 0.02 0.82) = 0.007% HN VAL 73 - HN ALA 42 14.24 +/- 0.54 0.748% * 0.0986% (0.98 1.00 0.02 0.02) = 0.001% HN LYS+ 20 - HN ALA 42 12.59 +/- 0.57 1.123% * 0.0490% (0.49 1.00 0.02 0.02) = 0.001% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 241 (8.46, 8.46, 124.23 ppm): 2 diagonal assignments: * HN GLU- 107 - HN GLU- 107 (0.80) kept HN GLU- 18 - HN GLU- 18 (0.05) kept Peak 242 (4.29, 8.46, 124.23 ppm): 45 chemical-shift based assignments, quality = 0.919, support = 2.55, residual support = 8.66: * O HA THR 106 - HN GLU- 107 2.20 +/- 0.06 50.106% * 97.3158% (0.92 10.0 2.55 8.61) = 99.723% kept HA VAL 94 - HN GLU- 18 5.89 +/- 1.50 8.924% * 1.4083% (0.14 1.0 1.86 29.50) = 0.257% kept HA LEU 90 - HN GLU- 10 10.69 +/- 7.46 12.906% * 0.0227% (0.21 1.0 0.02 0.02) = 0.006% HA SER 85 - HN GLU- 18 9.52 +/- 3.29 6.247% * 0.0142% (0.13 1.0 0.02 5.82) = 0.002% HB3 CYS 121 - HN GLU- 107 19.65 +/- 6.56 0.851% * 0.0967% (0.91 1.0 0.02 0.02) = 0.002% HA PRO 52 - HN GLU- 107 16.02 +/- 4.39 0.860% * 0.0592% (0.56 1.0 0.02 0.02) = 0.001% HA ALA 93 - HN GLU- 107 23.22 +/- 7.89 1.893% * 0.0217% (0.21 1.0 0.02 0.02) = 0.001% HA LEU 90 - HN GLU- 18 9.58 +/- 2.93 1.783% * 0.0210% (0.20 1.0 0.02 0.02) = 0.001% HA LEU 90 - HN GLU- 107 24.95 +/- 7.76 0.377% * 0.0875% (0.83 1.0 0.02 0.02) = 0.001% HA CYS 121 - HN GLU- 107 20.46 +/- 6.19 0.318% * 0.0967% (0.91 1.0 0.02 0.02) = 0.001% HA VAL 94 - HN GLU- 107 21.43 +/- 6.67 0.426% * 0.0631% (0.60 1.0 0.02 0.02) = 0.001% HA THR 106 - HN GLU- 10 22.36 +/- 8.59 1.001% * 0.0253% (0.24 1.0 0.02 0.02) = 0.001% HB3 CYS 121 - HN GLU- 10 26.69 +/-11.10 0.997% * 0.0251% (0.24 1.0 0.02 0.02) = 0.001% HA ARG+ 84 - HN GLU- 18 8.65 +/- 1.94 1.666% * 0.0142% (0.13 1.0 0.02 2.34) = 0.000% HB3 CYS 121 - HN GLU- 18 23.07 +/-10.53 0.794% * 0.0232% (0.22 1.0 0.02 0.02) = 0.000% HA CYS 121 - HN GLU- 10 26.75 +/-10.70 0.735% * 0.0251% (0.24 1.0 0.02 0.02) = 0.000% HA ILE 29 - HN GLU- 107 15.11 +/- 4.73 0.456% * 0.0366% (0.35 1.0 0.02 0.02) = 0.000% HA VAL 122 - HN GLU- 18 22.81 +/- 9.69 0.840% * 0.0196% (0.19 1.0 0.02 0.02) = 0.000% HA ILE 29 - HN GLU- 10 12.04 +/- 3.45 1.661% * 0.0095% (0.09 1.0 0.02 0.02) = 0.000% HA ASP- 36 - HN GLU- 18 10.22 +/- 1.81 0.758% * 0.0203% (0.19 1.0 0.02 0.02) = 0.000% HA VAL 122 - HN GLU- 107 19.49 +/- 5.61 0.181% * 0.0815% (0.77 1.0 0.02 0.02) = 0.000% HA SER 85 - HN GLU- 107 22.39 +/- 6.73 0.205% * 0.0592% (0.56 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HN GLU- 107 16.55 +/- 4.60 0.307% * 0.0366% (0.35 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN GLU- 10 16.62 +/- 4.37 0.568% * 0.0154% (0.15 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HN GLU- 107 22.46 +/- 6.00 0.129% * 0.0592% (0.56 1.0 0.02 0.02) = 0.000% HA CYS 121 - HN GLU- 18 23.32 +/-10.26 0.303% * 0.0232% (0.22 1.0 0.02 0.02) = 0.000% HA ILE 29 - HN GLU- 18 9.21 +/- 1.23 0.782% * 0.0088% (0.08 1.0 0.02 0.02) = 0.000% HA VAL 94 - HN GLU- 10 12.84 +/- 2.95 0.371% * 0.0164% (0.15 1.0 0.02 0.02) = 0.000% HA ALA 93 - HN GLU- 18 9.18 +/- 1.77 1.104% * 0.0052% (0.05 1.0 0.02 0.02) = 0.000% HA SER 85 - HN GLU- 10 15.13 +/- 4.66 0.362% * 0.0154% (0.15 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HN GLU- 107 17.50 +/- 4.71 0.182% * 0.0243% (0.23 1.0 0.02 0.02) = 0.000% HA THR 106 - HN GLU- 18 21.97 +/- 5.70 0.181% * 0.0234% (0.22 1.0 0.02 0.02) = 0.000% HA ASP- 36 - HN GLU- 107 27.63 +/- 5.58 0.048% * 0.0846% (0.80 1.0 0.02 0.02) = 0.000% HA VAL 122 - HN GLU- 10 25.91 +/-10.23 0.167% * 0.0211% (0.20 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN GLU- 18 13.74 +/- 1.53 0.227% * 0.0142% (0.13 1.0 0.02 0.02) = 0.000% HA ASP- 36 - HN GLU- 10 20.35 +/- 4.22 0.127% * 0.0220% (0.21 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HN GLU- 10 16.54 +/- 3.40 0.167% * 0.0154% (0.15 1.0 0.02 0.02) = 0.000% HA ALA 93 - HN GLU- 10 13.23 +/- 3.76 0.424% * 0.0056% (0.05 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HN GLU- 18 18.15 +/- 3.07 0.147% * 0.0088% (0.08 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HN GLU- 10 21.05 +/- 5.17 0.135% * 0.0095% (0.09 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HN GLU- 107 24.22 +/- 3.33 0.046% * 0.0217% (0.21 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HN GLU- 18 20.40 +/- 2.41 0.081% * 0.0058% (0.06 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HN GLU- 18 18.91 +/- 1.39 0.085% * 0.0052% (0.05 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HN GLU- 10 26.40 +/- 4.53 0.041% * 0.0063% (0.06 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HN GLU- 10 27.12 +/- 2.91 0.030% * 0.0056% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 243 (1.89, 8.46, 124.23 ppm): 36 chemical-shift based assignments, quality = 0.262, support = 6.5, residual support = 70.5: HG2 GLU- 18 - HN GLU- 18 2.80 +/- 0.84 45.615% * 44.1274% (0.22 7.18 81.11) = 86.524% kept HB3 GLN 16 - HN GLU- 107 18.48 +/- 6.48 5.748% * 26.5073% (0.90 1.04 0.02) = 6.549% kept HB3 GLN 16 - HN GLU- 18 6.48 +/- 0.61 6.584% * 21.4760% (0.22 3.50 5.35) = 6.078% kept HG2 PRO 112 - HN GLU- 107 10.08 +/- 2.98 4.381% * 3.0442% (0.23 0.47 0.02) = 0.573% kept HB2 PRO 112 - HN GLU- 107 11.28 +/- 2.93 3.606% * 0.3332% (0.59 0.02 0.02) = 0.052% HB3 ARG+ 53 - HN GLU- 107 16.78 +/- 5.39 2.487% * 0.3585% (0.63 0.02 0.02) = 0.038% HG2 GLU- 18 - HN GLU- 10 12.14 +/- 3.95 5.031% * 0.1327% (0.23 0.02 0.02) = 0.029% HG2 PRO 112 - HN GLU- 10 21.31 +/- 9.06 4.106% * 0.1369% (0.06 0.08 0.02) = 0.024% HG3 LYS+ 120 - HN GLU- 107 21.66 +/- 7.28 1.256% * 0.4359% (0.77 0.02 0.02) = 0.024% HB3 GLN 102 - HN GLU- 107 10.66 +/- 2.58 1.819% * 0.2146% (0.38 0.02 0.02) = 0.017% HD3 PRO 52 - HN GLU- 107 14.92 +/- 4.12 1.127% * 0.3165% (0.56 0.02 0.02) = 0.015% HB3 ARG+ 84 - HN GLU- 18 9.73 +/- 2.47 4.357% * 0.0710% (0.13 0.02 2.34) = 0.013% HG2 GLU- 18 - HN GLU- 107 22.15 +/- 6.49 0.422% * 0.5115% (0.90 0.02 0.02) = 0.009% HD3 PRO 52 - HN GLU- 10 15.12 +/- 4.12 2.497% * 0.0821% (0.15 0.02 0.02) = 0.009% HB3 GLN 16 - HN GLU- 10 11.42 +/- 2.42 1.484% * 0.1327% (0.23 0.02 0.02) = 0.008% HB3 CYS 123 - HN GLU- 107 22.56 +/- 5.95 0.329% * 0.4359% (0.77 0.02 0.02) = 0.006% HD3 PRO 52 - HN GLU- 18 11.53 +/- 1.33 1.237% * 0.0760% (0.13 0.02 0.02) = 0.004% HB3 ARG+ 53 - HN GLU- 10 18.84 +/- 4.59 0.840% * 0.0930% (0.16 0.02 0.02) = 0.003% HD2 PRO 59 - HN GLU- 107 14.83 +/- 4.09 0.916% * 0.0805% (0.14 0.02 0.02) = 0.003% HB2 PRO 112 - HN GLU- 10 21.92 +/- 9.07 0.825% * 0.0865% (0.15 0.02 0.02) = 0.003% HD3 LYS+ 63 - HN GLU- 107 20.96 +/- 5.06 0.472% * 0.1301% (0.23 0.02 0.02) = 0.003% HB3 ARG+ 84 - HN GLU- 10 17.35 +/- 4.15 0.656% * 0.0767% (0.14 0.02 0.02) = 0.002% HB3 ARG+ 84 - HN GLU- 107 24.40 +/- 6.18 0.151% * 0.2955% (0.52 0.02 0.02) = 0.002% HB2 PRO 112 - HN GLU- 18 19.40 +/- 7.36 0.520% * 0.0800% (0.14 0.02 0.02) = 0.002% HB3 GLN 102 - HN GLU- 10 23.25 +/- 6.62 0.622% * 0.0557% (0.10 0.02 0.02) = 0.001% HB3 CYS 123 - HN GLU- 10 27.58 +/-10.89 0.264% * 0.1131% (0.20 0.02 0.02) = 0.001% HB3 ARG+ 53 - HN GLU- 18 17.25 +/- 1.79 0.340% * 0.0861% (0.15 0.02 0.02) = 0.001% HB3 CYS 123 - HN GLU- 18 24.83 +/- 9.98 0.236% * 0.1047% (0.19 0.02 0.02) = 0.001% HG3 LYS+ 120 - HN GLU- 18 24.28 +/- 9.49 0.226% * 0.1047% (0.19 0.02 0.02) = 0.001% HG3 LYS+ 120 - HN GLU- 10 27.48 +/-10.62 0.174% * 0.1131% (0.20 0.02 0.02) = 0.001% HG2 PRO 112 - HN GLU- 18 18.95 +/- 7.28 0.534% * 0.0309% (0.05 0.02 0.02) = 0.001% HB3 GLN 102 - HN GLU- 18 21.15 +/- 2.75 0.213% * 0.0515% (0.09 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN GLU- 18 22.56 +/- 3.35 0.214% * 0.0313% (0.06 0.02 0.02) = 0.000% HD2 PRO 59 - HN GLU- 18 17.54 +/- 1.51 0.324% * 0.0193% (0.03 0.02 0.02) = 0.000% HD2 PRO 59 - HN GLU- 10 22.33 +/- 4.73 0.297% * 0.0209% (0.04 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN GLU- 10 29.34 +/- 4.46 0.093% * 0.0338% (0.06 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.05 A, kept. Peak 244 (4.81, 8.47, 124.23 ppm): 9 chemical-shift based assignments, quality = 0.371, support = 7.59, residual support = 81.1: O HA GLU- 18 - HN GLU- 18 2.69 +/- 0.20 87.486% * 98.7348% (0.37 10.0 7.59 81.11) = 99.975% kept HA LEU 23 - HN GLU- 107 11.09 +/- 3.50 5.567% * 0.2209% (0.83 1.0 0.02 0.02) = 0.014% HA GLU- 18 - HN GLU- 107 20.66 +/- 6.63 1.317% * 0.2621% (0.99 1.0 0.02 0.02) = 0.004% HA GLU- 18 - HN GLU- 10 11.61 +/- 3.07 2.380% * 0.1209% (0.45 1.0 0.02 0.02) = 0.003% HA LEU 23 - HN GLU- 10 16.83 +/- 5.34 1.653% * 0.1019% (0.38 1.0 0.02 0.02) = 0.002% HB THR 39 - HN GLU- 18 14.05 +/- 1.57 0.785% * 0.0976% (0.37 1.0 0.02 0.02) = 0.001% HA LEU 23 - HN GLU- 18 15.10 +/- 0.98 0.543% * 0.0832% (0.31 1.0 0.02 0.02) = 0.001% HB THR 39 - HN GLU- 107 26.13 +/- 3.17 0.107% * 0.2592% (0.98 1.0 0.02 0.02) = 0.000% HB THR 39 - HN GLU- 10 24.40 +/- 3.18 0.161% * 0.1195% (0.45 1.0 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 245 (2.26, 8.46, 124.23 ppm): 36 chemical-shift based assignments, quality = 0.753, support = 2.89, residual support = 10.6: * HG3 GLU- 107 - HN GLU- 107 3.76 +/- 0.72 21.596% * 58.9781% (0.85 3.02 10.96) = 84.332% kept HG3 GLU- 10 - HN GLU- 10 3.63 +/- 0.81 24.634% * 5.2608% (0.08 2.81 14.95) = 8.581% kept HG3 GLN 16 - HN GLU- 18 7.18 +/- 1.06 4.731% * 6.2338% (0.07 3.97 5.35) = 1.953% kept HB3 ASN 15 - HN GLU- 107 21.85 +/- 7.34 6.910% * 2.7576% (0.45 0.27 0.02) = 1.262% kept HG2 PRO 112 - HN GLU- 107 10.08 +/- 2.98 1.818% * 9.7906% (0.90 0.47 0.02) = 1.178% kept HG3 GLN 16 - HN GLU- 107 18.50 +/- 6.21 3.021% * 4.5448% (0.28 0.70 0.02) = 0.909% kept HB3 PRO 112 - HN GLU- 107 10.85 +/- 3.39 2.165% * 3.6345% (0.72 0.22 0.02) = 0.521% kept HB VAL 80 - HN GLU- 18 8.94 +/- 1.24 2.033% * 3.5930% (0.21 0.75 0.02) = 0.484% kept HB3 ASN 15 - HN GLU- 18 7.09 +/- 1.20 3.802% * 1.4115% (0.11 0.57 0.02) = 0.355% kept HG2 PRO 112 - HN GLU- 10 21.31 +/- 9.06 6.607% * 0.4403% (0.23 0.08 0.02) = 0.193% kept HG3 GLU- 54 - HN GLU- 107 15.58 +/- 5.70 4.424% * 0.4084% (0.89 0.02 0.02) = 0.120% kept HB3 LYS+ 117 - HN GLU- 107 18.37 +/- 6.38 0.946% * 0.3795% (0.83 0.02 0.02) = 0.024% HB3 PRO 112 - HN GLU- 10 21.62 +/- 9.31 3.518% * 0.0854% (0.19 0.02 0.02) = 0.020% HG2 PRO 112 - HN GLU- 18 18.95 +/- 7.28 2.072% * 0.0994% (0.22 0.02 0.02) = 0.014% HB3 PRO 112 - HN GLU- 18 19.55 +/- 7.34 2.105% * 0.0790% (0.17 0.02 0.02) = 0.011% HB3 ASN 15 - HN GLU- 10 9.42 +/- 2.44 2.475% * 0.0534% (0.12 0.02 0.02) = 0.009% HG3 GLU- 10 - HN GLU- 18 12.63 +/- 3.19 1.437% * 0.0347% (0.08 0.02 0.02) = 0.003% HB VAL 80 - HN GLU- 107 23.50 +/- 4.97 0.121% * 0.4003% (0.87 0.02 0.02) = 0.003% HG3 GLU- 107 - HN GLU- 10 21.87 +/- 8.63 0.465% * 0.1014% (0.22 0.02 0.02) = 0.003% HG3 GLU- 54 - HN GLU- 10 18.39 +/- 5.55 0.437% * 0.1060% (0.23 0.02 0.02) = 0.003% HG3 GLU- 10 - HN GLU- 107 22.20 +/- 9.21 0.304% * 0.1444% (0.31 0.02 0.02) = 0.003% HG3 GLN 16 - HN GLU- 10 11.56 +/- 2.46 1.177% * 0.0339% (0.07 0.02 0.02) = 0.003% HG3 GLU- 107 - HN GLU- 18 21.65 +/- 6.61 0.414% * 0.0938% (0.20 0.02 0.02) = 0.003% HB3 LYS+ 117 - HN GLU- 18 22.04 +/- 8.64 0.335% * 0.0912% (0.20 0.02 0.02) = 0.002% HG3 GLU- 54 - HN GLU- 18 17.73 +/- 2.29 0.297% * 0.0981% (0.21 0.02 0.02) = 0.002% HG3 GLU- 75 - HN GLU- 107 25.69 +/- 4.27 0.075% * 0.3795% (0.83 0.02 0.02) = 0.002% HB2 LYS+ 44 - HN GLU- 107 20.33 +/- 2.70 0.170% * 0.1444% (0.31 0.02 0.02) = 0.002% HB VAL 80 - HN GLU- 10 18.65 +/- 3.21 0.232% * 0.1039% (0.23 0.02 0.02) = 0.002% HB3 LYS+ 117 - HN GLU- 10 25.77 +/- 9.87 0.196% * 0.0985% (0.21 0.02 0.02) = 0.001% HG3 GLU- 75 - HN GLU- 18 19.97 +/- 2.14 0.192% * 0.0912% (0.20 0.02 0.02) = 0.001% HB3 GLU- 45 - HN GLU- 18 13.48 +/- 2.33 0.558% * 0.0253% (0.06 0.02 0.02) = 0.001% HB3 GLU- 45 - HN GLU- 107 22.54 +/- 2.57 0.124% * 0.1055% (0.23 0.02 0.02) = 0.001% HB2 LYS+ 44 - HN GLU- 18 15.20 +/- 1.68 0.342% * 0.0347% (0.08 0.02 0.02) = 0.001% HG3 GLU- 75 - HN GLU- 10 27.96 +/- 3.31 0.061% * 0.0985% (0.21 0.02 0.02) = 0.000% HB2 LYS+ 44 - HN GLU- 10 24.06 +/- 2.85 0.102% * 0.0375% (0.08 0.02 0.02) = 0.000% HB3 GLU- 45 - HN GLU- 10 23.07 +/- 2.90 0.105% * 0.0274% (0.06 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 246 (4.68, 8.47, 124.23 ppm): 21 chemical-shift based assignments, quality = 0.201, support = 2.46, residual support = 4.67: HA GLN 16 - HN GLU- 18 5.92 +/- 0.50 21.703% * 65.2512% (0.17 2.79 5.35) = 87.252% kept HA GLN 16 - HN GLU- 107 19.87 +/- 6.27 7.759% * 17.6772% (0.45 0.28 0.02) = 8.450% kept HA ASN 89 - HN GLU- 10 10.92 +/- 8.07 25.517% * 1.2534% (0.45 0.02 0.02) = 1.971% kept HA ASN 89 - HN GLU- 18 10.10 +/- 2.64 11.483% * 1.0240% (0.37 0.02 0.02) = 0.725% kept HA PRO 35 - HN GLU- 18 8.76 +/- 1.39 7.241% * 0.6336% (0.23 0.02 0.02) = 0.283% kept HA ASN 89 - HN GLU- 107 25.29 +/- 8.08 1.670% * 2.7181% (0.98 0.02 0.02) = 0.280% kept HA GLN 16 - HN GLU- 10 11.59 +/- 2.28 5.688% * 0.5733% (0.21 0.02 0.02) = 0.201% kept HA TYR 83 - HN GLU- 18 12.04 +/- 1.81 3.120% * 0.8726% (0.31 0.02 0.02) = 0.168% kept HA VAL 99 - HN GLU- 107 14.42 +/- 3.25 2.524% * 0.8559% (0.31 0.02 0.02) = 0.133% kept HA TYR 83 - HN GLU- 107 22.83 +/- 5.41 0.749% * 2.3163% (0.83 0.02 0.02) = 0.107% kept HA LYS+ 120 - HN GLU- 107 20.87 +/- 6.73 1.739% * 0.8559% (0.31 0.02 0.02) = 0.092% HA THR 61 - HN GLU- 107 18.71 +/- 3.71 2.602% * 0.5488% (0.20 0.02 0.02) = 0.088% HA PRO 35 - HN GLU- 10 18.85 +/- 4.10 0.939% * 0.7756% (0.28 0.02 0.02) = 0.045% HA TYR 83 - HN GLU- 10 19.09 +/- 3.17 0.643% * 1.0681% (0.38 0.02 0.02) = 0.042% HA PRO 35 - HN GLU- 107 27.12 +/- 5.58 0.374% * 1.6819% (0.60 0.02 0.02) = 0.039% HA VAL 99 - HN GLU- 10 19.74 +/- 3.99 1.359% * 0.3947% (0.14 0.02 0.02) = 0.033% HA VAL 99 - HN GLU- 18 14.33 +/- 0.91 1.373% * 0.3224% (0.12 0.02 0.02) = 0.027% HA LYS+ 120 - HN GLU- 18 23.91 +/- 9.41 1.222% * 0.3224% (0.12 0.02 0.02) = 0.024% HA LYS+ 120 - HN GLU- 10 27.30 +/-10.35 0.921% * 0.3947% (0.14 0.02 0.02) = 0.022% HA THR 61 - HN GLU- 18 18.27 +/- 2.50 0.834% * 0.2067% (0.07 0.02 0.02) = 0.011% HA THR 61 - HN GLU- 10 24.76 +/- 4.08 0.541% * 0.2531% (0.09 0.02 0.02) = 0.008% Distance limit 4.48 A violated in 0 structures by 0.25 A, kept. Peak 247 (2.03, 8.46, 124.23 ppm): 48 chemical-shift based assignments, quality = 0.408, support = 3.26, residual support = 19.8: * O HB3 GLU- 107 - HN GLU- 107 3.22 +/- 0.26 17.210% * 69.5987% (0.52 10.0 3.31 10.96) = 69.156% kept O HB3 GLU- 10 - HN GLU- 10 3.08 +/- 0.40 20.194% * 16.0568% (0.20 10.0 1.21 14.95) = 18.720% kept O HB2 GLU- 18 - HN GLU- 18 3.08 +/- 0.58 22.109% * 9.1142% (0.07 10.0 6.33 81.11) = 11.634% kept HB3 PRO 31 - HN GLU- 18 8.01 +/- 1.48 2.766% * 1.5228% (0.17 1.0 1.35 0.02) = 0.243% kept HG2 PRO 112 - HN GLU- 107 10.08 +/- 2.98 1.304% * 1.8613% (0.59 1.0 0.47 0.02) = 0.140% kept HG3 PRO 112 - HN GLU- 107 9.97 +/- 3.62 2.928% * 0.1781% (0.26 1.0 0.10 0.02) = 0.030% HG2 PRO 112 - HN GLU- 10 21.31 +/- 9.06 4.673% * 0.0837% (0.15 1.0 0.08 0.02) = 0.023% HG3 PRO 86 - HN GLU- 18 9.96 +/- 4.16 8.210% * 0.0203% (0.15 1.0 0.02 0.02) = 0.010% HB3 GLU- 54 - HN GLU- 107 15.34 +/- 5.40 0.976% * 0.1135% (0.85 1.0 0.02 0.02) = 0.006% HB3 LYS+ 110 - HN GLU- 107 9.67 +/- 1.66 0.833% * 0.1205% (0.90 1.0 0.02 0.02) = 0.006% HB3 PRO 31 - HN GLU- 10 9.94 +/- 2.95 2.468% * 0.0244% (0.18 1.0 0.02 0.02) = 0.003% HG3 PRO 86 - HN GLU- 10 13.35 +/- 6.54 2.309% * 0.0219% (0.16 1.0 0.02 0.02) = 0.003% HB3 GLU- 10 - HN GLU- 107 21.23 +/- 9.06 0.476% * 0.1027% (0.77 1.0 0.02 0.02) = 0.003% HB3 PRO 31 - HN GLU- 107 19.64 +/- 7.38 0.493% * 0.0939% (0.71 1.0 0.02 0.02) = 0.003% HG3 PRO 112 - HN GLU- 10 21.63 +/- 9.07 1.218% * 0.0366% (0.07 1.0 0.08 0.02) = 0.003% HB3 LYS+ 110 - HN GLU- 18 20.72 +/- 7.12 1.526% * 0.0289% (0.22 1.0 0.02 0.02) = 0.003% HG2 PRO 116 - HN GLU- 107 16.03 +/- 4.92 0.461% * 0.0647% (0.49 1.0 0.02 0.02) = 0.002% HG3 GLU- 64 - HN GLU- 107 17.90 +/- 4.69 0.236% * 0.1163% (0.87 1.0 0.02 0.02) = 0.002% HB3 GLU- 64 - HN GLU- 107 16.41 +/- 4.54 0.264% * 0.1027% (0.77 1.0 0.02 0.02) = 0.002% HB3 GLU- 10 - HN GLU- 18 12.05 +/- 3.12 0.825% * 0.0247% (0.19 1.0 0.02 0.02) = 0.001% HG3 PRO 86 - HN GLU- 107 23.74 +/- 7.34 0.212% * 0.0844% (0.63 1.0 0.02 0.02) = 0.001% HB3 GLU- 54 - HN GLU- 10 18.51 +/- 5.65 0.501% * 0.0294% (0.22 1.0 0.02 0.02) = 0.001% HB2 HIS+ 14 - HN GLU- 10 11.74 +/- 2.64 2.069% * 0.0071% (0.05 1.0 0.02 0.02) = 0.001% HG2 PRO 112 - HN GLU- 18 18.95 +/- 7.28 0.652% * 0.0189% (0.14 1.0 0.02 0.02) = 0.001% HB2 GLU- 18 - HN GLU- 107 22.42 +/- 6.45 0.229% * 0.0379% (0.28 1.0 0.02 0.02) = 0.001% HB3 LYS+ 110 - HN GLU- 10 22.10 +/- 8.02 0.264% * 0.0313% (0.23 1.0 0.02 0.02) = 0.000% HB2 HIS+ 14 - HN GLU- 107 22.21 +/- 6.76 0.266% * 0.0274% (0.21 1.0 0.02 0.02) = 0.000% HB2 GLU- 18 - HN GLU- 10 13.11 +/- 3.79 0.684% * 0.0098% (0.07 1.0 0.02 0.02) = 0.000% HB3 GLU- 54 - HN GLU- 18 17.49 +/- 2.58 0.238% * 0.0273% (0.20 1.0 0.02 0.02) = 0.000% HB3 GLU- 107 - HN GLU- 18 20.98 +/- 6.30 0.357% * 0.0167% (0.13 1.0 0.02 0.02) = 0.000% HG3 PRO 112 - HN GLU- 18 19.53 +/- 7.30 0.662% * 0.0082% (0.06 1.0 0.02 0.02) = 0.000% HB3 GLU- 107 - HN GLU- 10 21.39 +/- 8.28 0.290% * 0.0181% (0.14 1.0 0.02 0.02) = 0.000% HB3 MET 118 - HN GLU- 107 19.33 +/- 5.66 0.178% * 0.0274% (0.21 1.0 0.02 0.02) = 0.000% HB2 HIS+ 14 - HN GLU- 18 10.70 +/- 1.44 0.715% * 0.0066% (0.05 1.0 0.02 0.02) = 0.000% HB2 GLU- 45 - HN GLU- 107 22.43 +/- 2.57 0.062% * 0.0696% (0.52 1.0 0.02 0.02) = 0.000% HB2 GLU- 45 - HN GLU- 18 14.46 +/- 2.33 0.193% * 0.0167% (0.13 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLU- 107 24.73 +/- 3.80 0.047% * 0.0687% (0.52 1.0 0.02 0.02) = 0.000% HG2 PRO 116 - HN GLU- 18 20.96 +/- 8.15 0.157% * 0.0155% (0.12 1.0 0.02 0.02) = 0.000% HG2 PRO 116 - HN GLU- 10 24.41 +/- 9.58 0.132% * 0.0168% (0.13 1.0 0.02 0.02) = 0.000% HG3 GLU- 64 - HN GLU- 18 20.39 +/- 2.52 0.073% * 0.0279% (0.21 1.0 0.02 0.02) = 0.000% HB3 GLU- 64 - HN GLU- 18 19.73 +/- 2.04 0.076% * 0.0247% (0.19 1.0 0.02 0.02) = 0.000% HB3 GLU- 64 - HN GLU- 10 25.27 +/- 4.75 0.062% * 0.0266% (0.20 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLU- 18 18.41 +/- 1.89 0.097% * 0.0165% (0.12 1.0 0.02 0.02) = 0.000% HG3 GLU- 64 - HN GLU- 10 26.19 +/- 4.21 0.046% * 0.0302% (0.23 1.0 0.02 0.02) = 0.000% HB2 GLU- 45 - HN GLU- 10 23.67 +/- 2.98 0.047% * 0.0181% (0.14 1.0 0.02 0.02) = 0.000% HB3 MET 118 - HN GLU- 18 22.91 +/- 7.98 0.117% * 0.0066% (0.05 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLU- 10 26.55 +/- 2.89 0.033% * 0.0178% (0.13 1.0 0.02 0.02) = 0.000% HB3 MET 118 - HN GLU- 10 26.30 +/- 9.28 0.062% * 0.0071% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 248 (8.16, 8.47, 124.23 ppm): 9 chemical-shift based assignments, quality = 0.296, support = 3.55, residual support = 5.05: HN GLN 16 - HN GLU- 18 5.13 +/- 0.56 64.669% * 76.1008% (0.27 3.74 5.35) = 94.377% kept HN GLN 16 - HN GLU- 107 20.11 +/- 6.52 15.221% * 18.5279% (0.72 0.34 0.02) = 5.408% kept HN GLN 16 - HN GLU- 10 10.10 +/- 1.85 13.642% * 0.4985% (0.33 0.02 0.02) = 0.130% kept HN SER 41 - HN GLU- 18 14.73 +/- 1.51 2.979% * 0.5497% (0.37 0.02 0.02) = 0.031% HN SER 41 - HN GLU- 107 24.41 +/- 2.66 0.640% * 1.4592% (0.98 0.02 0.02) = 0.018% HN SER 77 - HN GLU- 107 26.88 +/- 3.15 0.482% * 1.1921% (0.80 0.02 0.02) = 0.011% HN SER 77 - HN GLU- 18 19.66 +/- 1.18 1.221% * 0.4491% (0.30 0.02 0.02) = 0.011% HN SER 41 - HN GLU- 10 24.75 +/- 2.71 0.700% * 0.6729% (0.45 0.02 0.02) = 0.009% HN SER 77 - HN GLU- 10 28.53 +/- 2.77 0.447% * 0.5497% (0.37 0.02 0.02) = 0.005% Distance limit 4.57 A violated in 0 structures by 0.44 A, kept. Peak 249 (8.21, 8.22, 124.30 ppm): 1 diagonal assignment: * HN ALA 11 - HN ALA 11 (0.64) kept Peak 250 (2.05, 8.22, 124.30 ppm): 14 chemical-shift based assignments, quality = 0.293, support = 1.76, residual support = 4.68: * HB3 GLU- 10 - HN ALA 11 3.74 +/- 0.44 58.170% * 26.9065% (0.20 2.11 6.03) = 70.948% kept HG3 PRO 86 - HN ALA 11 13.54 +/- 5.53 9.922% * 43.9004% (0.64 1.07 1.65) = 19.745% kept HB3 PRO 31 - HN ALA 11 7.88 +/- 2.69 13.817% * 7.6052% (0.16 0.74 1.51) = 4.763% kept HG2 PRO 112 - HN ALA 11 20.52 +/- 8.47 8.553% * 7.3475% (0.44 0.26 0.02) = 2.849% kept HB3 LYS+ 110 - HN ALA 11 21.23 +/- 7.96 3.214% * 11.0960% (0.49 0.35 0.02) = 1.616% kept HB3 GLU- 54 - HN ALA 11 17.49 +/- 4.83 1.681% * 0.3395% (0.26 0.02 0.02) = 0.026% HB2 GLU- 45 - HN ALA 11 22.26 +/- 2.78 0.340% * 0.8184% (0.63 0.02 0.02) = 0.013% HB ILE 101 - HN ALA 11 19.62 +/- 4.43 0.913% * 0.2296% (0.18 0.02 0.02) = 0.009% HB3 GLU- 107 - HN ALA 11 20.92 +/- 8.10 1.770% * 0.1118% (0.09 0.02 0.02) = 0.009% HB3 GLU- 75 - HN ALA 11 26.10 +/- 2.53 0.225% * 0.5828% (0.45 0.02 0.02) = 0.006% HG3 GLU- 64 - HN ALA 11 25.15 +/- 3.81 0.274% * 0.3702% (0.29 0.02 0.02) = 0.005% HB VAL 62 - HN ALA 11 23.63 +/- 3.26 0.300% * 0.3099% (0.24 0.02 0.02) = 0.004% HB3 GLU- 64 - HN ALA 11 24.27 +/- 4.36 0.337% * 0.2549% (0.20 0.02 0.02) = 0.004% HB3 LYS+ 120 - HN ALA 11 26.82 +/-10.11 0.485% * 0.1274% (0.10 0.02 0.02) = 0.003% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 251 (4.21, 8.22, 124.30 ppm): 11 chemical-shift based assignments, quality = 0.108, support = 2.13, residual support = 5.98: * O HA GLU- 10 - HN ALA 11 2.26 +/- 0.05 87.263% * 80.8704% (0.10 10.0 2.16 6.03) = 97.881% kept HA GLU- 12 - HN ALA 11 5.20 +/- 0.66 8.759% * 17.3427% (0.53 1.0 0.79 3.79) = 2.107% kept HA GLU- 109 - HN ALA 11 20.15 +/- 7.85 1.959% * 0.2758% (0.34 1.0 0.02 0.02) = 0.007% HB3 SER 49 - HN ALA 11 16.96 +/- 3.69 0.394% * 0.3484% (0.42 1.0 0.02 0.02) = 0.002% HA SER 49 - HN ALA 11 17.63 +/- 3.14 0.344% * 0.1788% (0.22 1.0 0.02 0.02) = 0.001% HA ASP- 82 - HN ALA 11 22.51 +/- 2.85 0.102% * 0.5137% (0.63 1.0 0.02 0.02) = 0.001% HA LYS+ 108 - HN ALA 11 20.38 +/- 8.13 0.457% * 0.0809% (0.10 1.0 0.02 0.02) = 0.001% HA GLU- 54 - HN ALA 11 18.13 +/- 4.77 0.377% * 0.0809% (0.10 1.0 0.02 0.02) = 0.000% HA ALA 42 - HN ALA 11 21.98 +/- 2.59 0.107% * 0.1457% (0.18 1.0 0.02 0.02) = 0.000% HA VAL 65 - HN ALA 11 22.33 +/- 4.77 0.147% * 0.0918% (0.11 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN ALA 11 24.40 +/- 3.41 0.091% * 0.0709% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 252 (1.35, 8.22, 124.30 ppm): 7 chemical-shift based assignments, quality = 0.387, support = 2.04, residual support = 8.54: * O QB ALA 11 - HN ALA 11 2.70 +/- 0.31 91.512% * 99.4896% (0.39 10.0 2.04 8.54) = 99.990% kept HB3 LYS+ 20 - HN ALA 11 13.47 +/- 3.48 4.823% * 0.1061% (0.41 1.0 0.02 0.02) = 0.006% HB3 LEU 17 - HN ALA 11 11.26 +/- 2.04 1.972% * 0.1370% (0.53 1.0 0.02 0.02) = 0.003% HB2 ARG+ 22 - HN ALA 11 16.33 +/- 4.39 1.057% * 0.0365% (0.14 1.0 0.02 0.02) = 0.000% HG3 LYS+ 81 - HN ALA 11 22.77 +/- 2.80 0.211% * 0.1514% (0.59 1.0 0.02 0.02) = 0.000% QG2 THR 39 - HN ALA 11 19.56 +/- 2.20 0.296% * 0.0287% (0.11 1.0 0.02 0.02) = 0.000% HG2 LYS+ 78 - HN ALA 11 26.41 +/- 3.01 0.129% * 0.0506% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 253 (1.52, 8.30, 124.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 254 (4.73, 8.30, 124.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 255 (1.66, 8.30, 124.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 256 (4.24, 8.30, 124.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 257 (1.76, 8.30, 124.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 258 (3.05, 8.30, 124.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 259 (0.84, 8.30, 124.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 260 (1.53, 8.29, 124.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 261 (8.29, 8.29, 124.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 262 (4.58, 8.29, 124.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 263 (4.74, 8.29, 124.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 264 (1.79, 8.29, 124.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 265 (4.23, 8.29, 124.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 266 (8.03, 8.03, 123.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HN SER 124 - HN SER 124 Peak unassigned. Peak 267 (1.36, 8.03, 123.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 268 (9.07, 8.43, 123.73 ppm): 4 chemical-shift based assignments, quality = 0.958, support = 6.67, residual support = 47.6: * T HN GLU- 54 - HN ARG+ 53 2.53 +/- 0.21 93.621% * 98.8371% (0.96 10.00 6.67 47.65) = 99.941% kept T HN GLU- 54 - HN CYS 123 19.29 +/- 9.02 5.520% * 0.9800% (0.95 10.00 0.02 0.02) = 0.058% HN LYS+ 66 - HN ARG+ 53 15.41 +/- 2.09 0.540% * 0.0918% (0.89 1.00 0.02 0.02) = 0.001% HN LYS+ 66 - HN CYS 123 24.56 +/- 6.49 0.319% * 0.0911% (0.88 1.00 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 269 (8.43, 8.43, 123.73 ppm): 2 diagonal assignments: * HN CYS 123 - HN CYS 123 (0.97) kept HN ARG+ 53 - HN ARG+ 53 (0.96) kept Peak 270 (1.77, 8.43, 123.73 ppm): 24 chemical-shift based assignments, quality = 0.828, support = 5.12, residual support = 52.8: * HG3 ARG+ 53 - HN ARG+ 53 2.99 +/- 0.70 52.565% * 94.1284% (0.83 5.14 52.89) = 99.792% kept HB3 GLU- 18 - HN CYS 123 24.58 +/-10.80 4.063% * 0.4313% (0.98 0.02 0.02) = 0.035% HD3 PRO 59 - HN CYS 123 20.74 +/- 8.19 6.012% * 0.2639% (0.60 0.02 0.02) = 0.032% HD3 PRO 59 - HN ARG+ 53 8.88 +/- 2.51 5.653% * 0.2662% (0.60 0.02 0.02) = 0.030% HG3 ARG+ 53 - HN CYS 123 19.16 +/- 9.49 2.915% * 0.3635% (0.82 0.02 0.02) = 0.021% HB2 LYS+ 117 - HN ARG+ 53 17.64 +/- 8.91 8.292% * 0.0977% (0.22 0.02 0.02) = 0.016% HG3 LYS+ 63 - HN ARG+ 53 16.69 +/- 3.60 1.529% * 0.3015% (0.68 0.02 0.02) = 0.009% HG2 PRO 31 - HN CYS 123 23.42 +/- 9.44 1.279% * 0.2815% (0.64 0.02 0.02) = 0.007% HB3 LYS+ 108 - HN ARG+ 53 15.81 +/- 5.40 2.535% * 0.1220% (0.28 0.02 0.02) = 0.006% HG2 PRO 31 - HN ARG+ 53 12.63 +/- 2.80 1.084% * 0.2839% (0.64 0.02 0.02) = 0.006% HB3 LEU 23 - HN CYS 123 21.18 +/- 7.54 3.426% * 0.0861% (0.19 0.02 0.02) = 0.006% HB3 LEU 23 - HN ARG+ 53 9.05 +/- 1.61 2.912% * 0.0869% (0.20 0.02 0.02) = 0.005% HG2 ARG+ 84 - HN CYS 123 28.48 +/-12.38 0.588% * 0.4265% (0.97 0.02 0.02) = 0.005% HB2 LEU 17 - HN ARG+ 53 12.54 +/- 1.78 1.076% * 0.1968% (0.45 0.02 0.02) = 0.004% HB2 ARG+ 84 - HN CYS 123 26.99 +/-12.04 0.468% * 0.4200% (0.95 0.02 0.02) = 0.004% HB2 LYS+ 117 - HN CYS 123 12.53 +/- 2.51 1.658% * 0.0969% (0.22 0.02 0.02) = 0.003% HB3 GLU- 18 - HN ARG+ 53 17.77 +/- 1.68 0.353% * 0.4350% (0.98 0.02 0.02) = 0.003% HG3 LYS+ 63 - HN CYS 123 26.19 +/- 8.00 0.422% * 0.2989% (0.68 0.02 0.02) = 0.003% HB3 LYS+ 63 - HN ARG+ 53 15.80 +/- 3.30 0.994% * 0.1220% (0.28 0.02 0.02) = 0.002% HB3 LYS+ 108 - HN CYS 123 19.15 +/- 5.41 0.917% * 0.1210% (0.27 0.02 0.02) = 0.002% HB2 LEU 17 - HN CYS 123 22.27 +/- 8.67 0.450% * 0.1951% (0.44 0.02 0.02) = 0.002% HB2 ARG+ 84 - HN ARG+ 53 22.47 +/- 1.94 0.178% * 0.4236% (0.96 0.02 0.02) = 0.002% HG2 ARG+ 84 - HN ARG+ 53 24.00 +/- 1.60 0.141% * 0.4302% (0.97 0.02 0.02) = 0.001% HB3 LYS+ 63 - HN CYS 123 25.25 +/- 7.61 0.491% * 0.1210% (0.27 0.02 0.02) = 0.001% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 271 (2.23, 8.43, 123.73 ppm): 28 chemical-shift based assignments, quality = 0.989, support = 6.04, residual support = 24.8: * O HB2 PRO 52 - HN ARG+ 53 3.45 +/- 0.60 31.332% * 98.0155% (0.99 10.0 6.05 24.88) = 99.830% kept HA1 GLY 58 - HN ARG+ 53 6.83 +/- 2.52 16.034% * 0.0713% (0.72 1.0 0.02 0.02) = 0.037% HG2 PRO 112 - HN ARG+ 53 14.04 +/- 6.93 11.033% * 0.0982% (0.99 1.0 0.02 0.02) = 0.035% HB2 PRO 52 - HN CYS 123 19.22 +/- 9.23 8.162% * 0.0972% (0.98 1.0 0.02 0.02) = 0.026% HG3 MET 126 - HN ARG+ 53 26.01 +/-11.47 7.667% * 0.0596% (0.60 1.0 0.02 0.02) = 0.015% HG3 GLU- 18 - HN CYS 123 24.62 +/-11.09 3.295% * 0.0873% (0.88 1.0 0.02 0.02) = 0.009% HA1 GLY 58 - HN CYS 123 20.10 +/- 8.14 3.666% * 0.0707% (0.72 1.0 0.02 0.02) = 0.008% HG3 GLN 16 - HN ARG+ 53 11.69 +/- 3.78 2.654% * 0.0713% (0.72 1.0 0.02 0.02) = 0.006% HB2 GLU- 50 - HN ARG+ 53 10.06 +/- 0.64 1.814% * 0.0821% (0.83 1.0 0.02 0.02) = 0.005% HG3 GLN 102 - HN CYS 123 22.71 +/- 7.84 1.496% * 0.0940% (0.95 1.0 0.02 0.02) = 0.005% HG3 GLN 102 - HN ARG+ 53 15.26 +/- 3.57 0.899% * 0.0948% (0.96 1.0 0.02 0.02) = 0.003% HG2 PRO 112 - HN CYS 123 15.44 +/- 4.27 0.847% * 0.0973% (0.98 1.0 0.02 0.02) = 0.003% HG3 GLU- 109 - HN CYS 123 19.01 +/- 5.65 0.810% * 0.0972% (0.98 1.0 0.02 0.02) = 0.003% HG3 MET 126 - HN CYS 123 12.06 +/- 1.36 1.062% * 0.0591% (0.60 1.0 0.02 0.02) = 0.002% HG3 GLU- 109 - HN ARG+ 53 16.93 +/- 4.48 0.513% * 0.0980% (0.99 1.0 0.02 0.02) = 0.002% HG3 GLN 16 - HN CYS 123 21.84 +/- 8.15 0.707% * 0.0707% (0.72 1.0 0.02 0.02) = 0.002% HG3 GLU- 107 - HN ARG+ 53 17.18 +/- 5.75 2.904% * 0.0152% (0.15 1.0 0.02 0.02) = 0.001% HB3 GLU- 45 - HN ARG+ 53 15.98 +/- 1.14 0.475% * 0.0787% (0.80 1.0 0.02 0.02) = 0.001% HG3 GLU- 10 - HN ARG+ 53 17.82 +/- 4.11 0.494% * 0.0675% (0.68 1.0 0.02 0.02) = 0.001% HB2 GLU- 50 - HN CYS 123 21.94 +/- 8.50 0.393% * 0.0814% (0.82 1.0 0.02 0.02) = 0.001% HB3 ASN 15 - HN CYS 123 24.21 +/- 9.64 0.622% * 0.0512% (0.52 1.0 0.02 0.02) = 0.001% HB3 ASN 15 - HN ARG+ 53 15.44 +/- 2.55 0.554% * 0.0517% (0.52 1.0 0.02 0.02) = 0.001% HG3 MET 97 - HN ARG+ 53 16.53 +/- 1.61 0.398% * 0.0713% (0.72 1.0 0.02 0.02) = 0.001% HG3 GLU- 18 - HN ARG+ 53 17.79 +/- 1.49 0.266% * 0.0881% (0.89 1.0 0.02 0.02) = 0.001% HG3 GLU- 10 - HN CYS 123 27.04 +/-10.89 0.322% * 0.0669% (0.68 1.0 0.02 0.02) = 0.001% HG3 GLU- 107 - HN CYS 123 21.55 +/- 6.55 1.185% * 0.0150% (0.15 1.0 0.02 0.02) = 0.001% HG3 MET 97 - HN CYS 123 24.65 +/- 8.87 0.235% * 0.0707% (0.72 1.0 0.02 0.02) = 0.001% HB3 GLU- 45 - HN CYS 123 25.56 +/- 7.80 0.158% * 0.0780% (0.79 1.0 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 272 (1.70, 8.34, 123.66 ppm): 4 chemical-shift based assignments, quality = 0.241, support = 0.02, residual support = 0.02: HG13 ILE 19 - HN ASN 76 14.55 +/- 1.38 52.384% * 23.1665% (0.23 0.02 0.02) = 50.363% kept HB2 GLN 16 - HN ASN 76 21.63 +/- 1.47 16.644% * 28.4849% (0.28 0.02 0.02) = 19.675% kept HG2 PRO 52 - HN ASN 76 23.38 +/- 1.40 13.282% * 30.2463% (0.30 0.02 0.02) = 16.672% kept HD3 LYS+ 55 - HN ASN 76 22.54 +/- 3.67 17.691% * 18.1023% (0.18 0.02 0.02) = 13.290% kept Distance limit 4.44 A violated in 20 structures by 9.48 A, eliminated. Peak unassigned. Peak 273 (8.29, 8.34, 123.66 ppm): 1 diagonal assignment: HN ASN 76 - HN ASN 76 (0.07) kept Peak 274 (4.42, 8.24, 123.72 ppm): 11 chemical-shift based assignments, quality = 0.965, support = 3.32, residual support = 12.5: * O HA LYS+ 66 - HN LEU 67 2.39 +/- 0.10 96.642% * 99.3523% (0.97 10.0 3.32 12.55) = 99.998% kept HA PRO 112 - HN LEU 67 18.70 +/- 5.49 0.407% * 0.0824% (0.80 1.0 0.02 0.02) = 0.000% HA THR 95 - HN LEU 67 13.53 +/- 1.66 0.660% * 0.0501% (0.49 1.0 0.02 0.02) = 0.000% HA ASN 57 - HN LEU 67 14.86 +/- 2.27 0.711% * 0.0462% (0.45 1.0 0.02 0.02) = 0.000% HA PRO 86 - HN LEU 67 18.22 +/- 2.05 0.256% * 0.0950% (0.92 1.0 0.02 0.02) = 0.000% HA PRO 104 - HN LEU 67 17.37 +/- 2.62 0.308% * 0.0624% (0.61 1.0 0.02 0.02) = 0.000% HB THR 24 - HN LEU 67 16.17 +/- 1.69 0.341% * 0.0501% (0.49 1.0 0.02 0.02) = 0.000% HA PRO 116 - HN LEU 67 22.85 +/- 5.40 0.176% * 0.0893% (0.87 1.0 0.02 0.02) = 0.000% HA LYS+ 111 - HN LEU 67 19.72 +/- 3.88 0.246% * 0.0542% (0.53 1.0 0.02 0.02) = 0.000% HA HIS+ 14 - HN LEU 67 22.94 +/- 1.72 0.119% * 0.1020% (0.99 1.0 0.02 0.02) = 0.000% HA SER 88 - HN LEU 67 22.31 +/- 2.20 0.135% * 0.0159% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 275 (1.20, 8.24, 123.72 ppm): 4 chemical-shift based assignments, quality = 0.791, support = 5.07, residual support = 133.2: * O HB2 LEU 67 - HN LEU 67 3.10 +/- 0.52 52.929% * 97.0080% (0.80 10.0 5.14 135.20) = 98.065% kept HB2 LEU 74 - HN LEU 67 3.94 +/- 0.70 35.074% * 2.8723% (0.28 1.0 1.71 29.63) = 1.924% kept HG12 ILE 100 - HN LEU 67 8.13 +/- 3.47 10.325% * 0.0413% (0.34 1.0 0.02 9.70) = 0.008% HB3 ARG+ 22 - HN LEU 67 10.81 +/- 1.86 1.673% * 0.0784% (0.65 1.0 0.02 0.02) = 0.003% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 276 (1.46, 8.24, 123.72 ppm): 8 chemical-shift based assignments, quality = 0.978, support = 4.68, residual support = 134.7: * O HB3 LEU 67 - HN LEU 67 3.01 +/- 0.48 63.352% * 98.2347% (0.98 10.0 4.70 135.20) = 99.604% kept HB3 LYS+ 44 - HN LEU 67 5.56 +/- 1.26 17.352% * 1.3390% (0.53 1.0 0.51 2.30) = 0.372% kept HG2 PRO 59 - HN LEU 67 10.60 +/- 2.96 11.477% * 0.0802% (0.80 1.0 0.02 0.02) = 0.015% HG13 ILE 48 - HN LEU 67 9.43 +/- 1.58 3.333% * 0.0948% (0.95 1.0 0.02 0.02) = 0.005% HG3 LYS+ 60 - HN LEU 67 11.68 +/- 1.92 1.674% * 0.0802% (0.80 1.0 0.02 0.02) = 0.002% QB ALA 70 - HN LEU 67 9.93 +/- 0.52 1.980% * 0.0488% (0.49 1.0 0.02 0.02) = 0.002% HG3 PRO 52 - HN LEU 67 15.69 +/- 1.93 0.611% * 0.1000% (1.00 1.0 0.02 0.02) = 0.001% HG LEU 90 - HN LEU 67 22.29 +/- 3.11 0.222% * 0.0223% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 277 (0.76, 8.24, 123.72 ppm): 6 chemical-shift based assignments, quality = 0.437, support = 3.48, residual support = 19.3: HG3 LYS+ 66 - HN LEU 67 4.08 +/- 0.68 25.357% * 58.1843% (0.53 3.50 12.55) = 67.878% kept QD1 ILE 68 - HN LEU 67 4.79 +/- 1.00 18.382% * 29.3506% (0.22 4.17 43.30) = 24.822% kept QG2 VAL 65 - HN LEU 67 6.28 +/- 0.85 11.466% * 10.3441% (0.28 1.18 0.22) = 5.457% kept HG3 LYS+ 44 - HN LEU 67 5.00 +/- 1.71 20.951% * 1.7602% (0.53 0.11 2.30) = 1.697% kept QG1 VAL 40 - HN LEU 67 4.64 +/- 1.19 21.917% * 0.1250% (0.20 0.02 0.02) = 0.126% kept QG2 ILE 48 - HN LEU 67 10.21 +/- 1.20 1.928% * 0.2358% (0.37 0.02 0.02) = 0.021% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 278 (0.90, 8.24, 123.72 ppm): 11 chemical-shift based assignments, quality = 0.948, support = 5.69, residual support = 128.3: * QD1 LEU 67 - HN LEU 67 3.05 +/- 1.11 49.850% * 78.6373% (1.00 5.81 135.20) = 92.534% kept HG12 ILE 68 - HN LEU 67 5.49 +/- 0.90 15.588% * 19.7586% (0.34 4.27 43.30) = 7.270% kept QG1 VAL 47 - HN LEU 67 6.26 +/- 1.25 15.637% * 0.2657% (0.98 0.02 0.02) = 0.098% QG2 VAL 40 - HN LEU 67 5.84 +/- 0.97 11.763% * 0.2565% (0.95 0.02 0.02) = 0.071% QG1 VAL 80 - HN LEU 67 9.03 +/- 1.32 3.240% * 0.1754% (0.65 0.02 0.02) = 0.013% QG2 VAL 80 - HN LEU 67 11.21 +/- 1.05 1.571% * 0.1426% (0.53 0.02 0.02) = 0.005% HG3 LYS+ 117 - HN LEU 67 22.21 +/- 5.66 0.372% * 0.2705% (1.00 0.02 0.02) = 0.002% QG2 VAL 87 - HN LEU 67 17.61 +/- 2.09 0.375% * 0.2565% (0.95 0.02 0.02) = 0.002% QG2 VAL 125 - HN LEU 67 23.69 +/- 7.19 0.605% * 0.0837% (0.31 0.02 0.02) = 0.001% QG2 VAL 105 - HN LEU 67 15.79 +/- 2.64 0.733% * 0.0418% (0.15 0.02 0.02) = 0.001% HG3 LYS+ 110 - HN LEU 67 20.23 +/- 5.78 0.265% * 0.1115% (0.41 0.02 0.02) = 0.001% Distance limit 4.22 A violated in 0 structures by 0.03 A, kept. Peak 279 (1.07, 8.24, 123.72 ppm): 1 chemical-shift based assignment, quality = 0.764, support = 0.02, residual support = 0.02: QG2 THR 95 - HN LEU 67 8.87 +/- 1.52 100.000% *100.0000% (0.76 0.02 0.02) = 100.000% kept Distance limit 4.64 A violated in 19 structures by 4.23 A, eliminated. Peak unassigned. Peak 280 (5.55, 8.24, 123.72 ppm): 1 chemical-shift based assignment, quality = 0.341, support = 6.29, residual support = 135.2: * O HA LEU 67 - HN LEU 67 2.91 +/- 0.02 100.000% *100.0000% (0.34 10.0 6.29 135.20) = 100.000% kept Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 281 (2.03, 8.24, 123.72 ppm): 16 chemical-shift based assignments, quality = 0.803, support = 0.02, residual support = 0.046: HB3 GLU- 64 - HN LEU 67 9.60 +/- 1.16 17.149% * 8.8597% (0.99 0.02 0.02) = 24.023% kept HG3 GLU- 64 - HN LEU 67 10.36 +/- 1.09 14.235% * 8.8597% (0.99 0.02 0.02) = 19.941% kept HB3 GLU- 75 - HN LEU 67 9.20 +/- 1.56 20.283% * 4.3510% (0.49 0.02 0.21) = 13.954% kept HB3 LYS+ 110 - HN LEU 67 19.67 +/- 5.67 5.894% * 7.1576% (0.80 0.02 0.02) = 6.670% kept HB2 GLU- 45 - HN LEU 67 11.09 +/- 0.76 11.850% * 2.7589% (0.31 0.02 0.02) = 5.169% kept HB3 GLU- 54 - HN LEU 67 18.01 +/- 3.03 3.291% * 8.9189% (1.00 0.02 0.02) = 4.641% kept HB3 GLU- 107 - HN LEU 67 18.71 +/- 3.05 3.180% * 7.4663% (0.84 0.02 0.02) = 3.754% kept HG2 PRO 112 - HN LEU 67 17.65 +/- 4.75 4.126% * 5.5306% (0.62 0.02 0.02) = 3.608% kept HG2 PRO 116 - HN LEU 67 20.81 +/- 5.26 3.004% * 7.1576% (0.80 0.02 0.02) = 3.400% kept HB2 GLU- 18 - HN LEU 67 16.12 +/- 1.57 4.212% * 5.0607% (0.57 0.02 0.02) = 3.370% kept HB3 PRO 31 - HN LEU 67 19.49 +/- 1.58 2.266% * 8.6265% (0.97 0.02 0.02) = 3.090% kept HG3 PRO 112 - HN LEU 67 18.23 +/- 4.55 3.641% * 4.7029% (0.53 0.02 0.02) = 2.707% kept HB3 GLU- 10 - HN LEU 67 22.30 +/- 3.61 1.881% * 8.8597% (0.99 0.02 0.02) = 2.634% kept HG3 PRO 86 - HN LEU 67 19.66 +/- 2.16 2.330% * 3.6748% (0.41 0.02 0.02) = 1.354% kept HB2 HIS+ 14 - HN LEU 67 23.00 +/- 2.16 1.371% * 4.0075% (0.45 0.02 0.02) = 0.869% kept HB3 MET 118 - HN LEU 67 24.99 +/- 4.29 1.287% * 4.0075% (0.45 0.02 0.02) = 0.815% kept Distance limit 5.29 A violated in 18 structures by 2.19 A, eliminated. Peak unassigned. Peak 284 (4.43, 8.03, 123.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 285 (2.93, 8.03, 123.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 286 (0.90, 8.12, 123.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 287 (8.11, 8.12, 123.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 288 (1.98, 8.12, 123.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 289 (7.80, 7.80, 123.35 ppm): 1 diagonal assignment: * HN ALA 93 - HN ALA 93 (0.96) kept Peak 290 (1.37, 7.80, 123.35 ppm): 10 chemical-shift based assignments, quality = 0.139, support = 2.94, residual support = 9.48: * O QB ALA 93 - HN ALA 93 2.22 +/- 0.13 90.366% * 61.6724% (0.13 10.0 2.96 9.55) = 99.223% kept HB3 LYS+ 20 - HN ALA 93 11.01 +/- 2.10 1.139% * 18.3531% (0.83 1.0 0.96 0.02) = 0.372% kept HD3 LYS+ 20 - HN ALA 93 11.29 +/- 3.12 2.714% * 4.0447% (0.37 1.0 0.47 0.02) = 0.195% kept HB3 LEU 17 - HN ALA 93 12.04 +/- 1.44 0.724% * 13.9815% (0.64 1.0 0.95 0.02) = 0.180% kept QB ALA 11 - HN ALA 93 10.42 +/- 3.10 1.917% * 0.3953% (0.86 1.0 0.02 0.02) = 0.013% HG3 LYS+ 81 - HN ALA 93 14.36 +/- 3.88 2.164% * 0.2398% (0.52 1.0 0.02 0.02) = 0.009% QG2 THR 39 - HN ALA 93 14.61 +/- 2.85 0.582% * 0.4311% (0.94 1.0 0.02 0.02) = 0.004% HG2 LYS+ 78 - HN ALA 93 19.50 +/- 2.28 0.170% * 0.4557% (1.00 1.0 0.02 0.02) = 0.001% HG13 ILE 68 - HN ALA 93 20.34 +/- 1.69 0.129% * 0.3649% (0.80 1.0 0.02 0.02) = 0.001% HG13 ILE 100 - HN ALA 93 22.78 +/- 2.37 0.096% * 0.0617% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 291 (4.30, 7.80, 123.35 ppm): 8 chemical-shift based assignments, quality = 0.795, support = 3.26, residual support = 9.52: * O HA ALA 93 - HN ALA 93 2.88 +/- 0.08 67.444% * 98.1158% (0.80 10.0 3.27 9.55) = 99.615% kept HA LEU 90 - HN ALA 93 5.17 +/- 0.94 17.049% * 1.4182% (0.31 1.0 0.75 0.02) = 0.364% kept HA ASP- 36 - HN ALA 93 12.44 +/- 4.33 7.471% * 0.1063% (0.86 1.0 0.02 0.02) = 0.012% HA THR 106 - HN ALA 93 24.87 +/- 7.52 4.900% * 0.0743% (0.60 1.0 0.02 0.02) = 0.005% HA ILE 29 - HN ALA 93 14.28 +/- 2.59 1.554% * 0.1159% (0.94 1.0 0.02 0.02) = 0.003% HA CYS 121 - HN ALA 93 26.76 +/-12.39 0.481% * 0.0793% (0.64 1.0 0.02 0.02) = 0.001% HB3 CYS 121 - HN ALA 93 26.61 +/-12.41 0.451% * 0.0596% (0.48 1.0 0.02 0.02) = 0.000% HA VAL 122 - HN ALA 93 26.10 +/-11.87 0.650% * 0.0306% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 292 (8.46, 7.80, 123.35 ppm): 6 chemical-shift based assignments, quality = 0.918, support = 2.61, residual support = 15.2: * T HN GLY 92 - HN ALA 93 2.51 +/- 0.28 89.290% * 99.6708% (0.92 10.00 2.61 15.18) = 99.992% kept HN GLU- 107 - HN ALA 93 24.12 +/- 7.73 3.719% * 0.1080% (1.00 1.00 0.02 0.02) = 0.005% HN GLU- 18 - HN ALA 93 8.93 +/- 1.79 3.149% * 0.0526% (0.48 1.00 0.02 0.02) = 0.002% HN GLU- 10 - HN ALA 93 12.65 +/- 4.75 3.137% * 0.0333% (0.31 1.00 0.02 0.02) = 0.001% HN LYS+ 113 - HN ALA 93 24.64 +/- 8.29 0.491% * 0.0655% (0.60 1.00 0.02 0.02) = 0.000% HN LEU 74 - HN ALA 93 19.74 +/- 1.56 0.215% * 0.0698% (0.64 1.00 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 293 (3.96, 7.80, 123.35 ppm): 3 chemical-shift based assignments, quality = 0.222, support = 2.49, residual support = 15.2: * O HA1 GLY 92 - HN ALA 93 3.33 +/- 0.16 98.558% * 99.4759% (0.22 10.0 2.49 15.18) = 99.996% kept HA1 GLY 114 - HN ALA 93 26.07 +/- 9.32 0.856% * 0.2890% (0.64 1.0 0.02 0.02) = 0.003% HA LEU 74 - HN ALA 93 18.93 +/- 1.69 0.586% * 0.2351% (0.52 1.0 0.02 0.02) = 0.001% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 294 (3.81, 7.80, 123.35 ppm): 5 chemical-shift based assignments, quality = 0.603, support = 2.49, residual support = 15.2: * O HA2 GLY 92 - HN ALA 93 3.35 +/- 0.15 87.109% * 99.4171% (0.60 10.0 2.49 15.18) = 99.979% kept HD3 PRO 86 - HN ALA 93 8.22 +/- 2.31 10.917% * 0.1422% (0.86 1.0 0.02 0.02) = 0.018% HD3 PRO 116 - HN ALA 93 25.19 +/- 9.30 0.788% * 0.1312% (0.80 1.0 0.02 0.02) = 0.001% HD3 PRO 112 - HN ALA 93 23.86 +/- 7.44 0.702% * 0.1470% (0.89 1.0 0.02 0.02) = 0.001% HB3 SER 41 - HN ALA 93 20.98 +/- 3.00 0.484% * 0.1625% (0.99 1.0 0.02 0.02) = 0.001% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 295 (8.21, 7.80, 123.35 ppm): 9 chemical-shift based assignments, quality = 0.83, support = 3.2, residual support = 14.1: * T HN VAL 94 - HN ALA 93 4.24 +/- 0.25 62.884% * 98.5820% (0.83 10.00 3.21 14.10) = 99.923% kept T HN VAL 105 - HN ALA 93 26.31 +/- 5.76 2.049% * 1.0238% (0.86 10.00 0.02 0.02) = 0.034% HN ALA 11 - HN ALA 93 12.51 +/- 4.48 11.101% * 0.1139% (0.96 1.00 0.02 0.02) = 0.020% HN ALA 33 - HN ALA 93 10.38 +/- 3.62 17.250% * 0.0716% (0.60 1.00 0.02 0.02) = 0.020% HN GLU- 45 - HN ALA 93 19.77 +/- 2.41 0.723% * 0.1170% (0.99 1.00 0.02 0.02) = 0.001% HN LYS+ 81 - HN ALA 93 13.58 +/- 2.98 4.089% * 0.0160% (0.13 1.00 0.02 0.02) = 0.001% HN SER 49 - HN ALA 93 19.35 +/- 2.25 0.776% * 0.0364% (0.31 1.00 0.02 0.02) = 0.000% HN GLY 58 - HN ALA 93 23.72 +/- 2.62 0.463% * 0.0234% (0.20 1.00 0.02 0.02) = 0.000% HN LEU 67 - HN ALA 93 20.20 +/- 1.95 0.665% * 0.0160% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.08 A, kept. Peak 296 (4.20, 7.80, 123.35 ppm): 5 chemical-shift based assignments, quality = 0.655, support = 0.02, residual support = 0.02: HA ASP- 82 - HN ALA 93 14.65 +/- 1.57 29.707% * 26.2443% (0.80 0.02 0.02) = 40.494% kept HB3 SER 49 - HN ALA 93 18.61 +/- 2.86 15.982% * 25.4529% (0.77 0.02 0.02) = 21.128% kept HA GLU- 12 - HN ALA 93 13.53 +/- 3.11 36.125% * 11.1799% (0.34 0.02 0.02) = 20.977% kept HA VAL 73 - HN ALA 93 21.32 +/- 1.74 10.052% * 17.2437% (0.52 0.02 0.02) = 9.003% kept HA VAL 65 - HN ALA 93 23.06 +/- 2.58 8.134% * 19.8791% (0.60 0.02 0.02) = 8.398% kept Distance limit 4.61 A violated in 20 structures by 6.84 A, eliminated. Peak unassigned. Peak 297 (7.58, 7.59, 122.90 ppm): 1 diagonal assignment: * HN LYS+ 78 - HN LYS+ 78 (0.92) kept Peak 298 (8.15, 7.59, 122.90 ppm): 4 chemical-shift based assignments, quality = 0.905, support = 4.15, residual support = 16.1: * T HN SER 77 - HN LYS+ 78 2.55 +/- 0.24 95.644% * 99.7388% (0.90 10.00 4.15 16.14) = 99.997% kept HN SER 41 - HN LYS+ 78 7.75 +/- 0.87 4.111% * 0.0576% (0.52 1.00 0.02 0.02) = 0.002% T HN GLY 26 - HN LYS+ 78 25.56 +/- 1.22 0.101% * 0.1782% (0.16 10.00 0.02 0.02) = 0.000% HN GLN 16 - HN LYS+ 78 22.74 +/- 1.38 0.145% * 0.0254% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 299 (2.38, 7.59, 122.90 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 5.73, residual support = 48.1: * O HB2 LYS+ 78 - HN LYS+ 78 2.40 +/- 0.27 99.100% * 99.7050% (0.92 10.0 5.73 48.06) = 100.000% kept HB3 GLU- 50 - HN LYS+ 78 20.25 +/- 1.49 0.194% * 0.0865% (0.80 1.0 0.02 0.02) = 0.000% HB3 ASP- 28 - HN LYS+ 78 22.02 +/- 2.07 0.165% * 0.0920% (0.85 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - HN LYS+ 78 26.18 +/- 4.84 0.100% * 0.0713% (0.66 1.0 0.02 0.02) = 0.000% HG3 GLU- 50 - HN LYS+ 78 20.53 +/- 2.16 0.190% * 0.0277% (0.26 1.0 0.02 0.02) = 0.000% HB2 GLU- 64 - HN LYS+ 78 20.02 +/- 2.52 0.251% * 0.0175% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 300 (4.51, 7.59, 122.90 ppm): 6 chemical-shift based assignments, quality = 0.381, support = 2.56, residual support = 16.5: * O HA SER 77 - HN LYS+ 78 3.56 +/- 0.13 86.396% * 79.9575% (0.37 10.0 2.55 16.14) = 96.918% kept HB THR 79 - HN LYS+ 78 7.03 +/- 0.30 11.235% * 19.5208% (0.69 1.0 2.63 28.84) = 3.077% kept HB THR 46 - HN LYS+ 78 14.77 +/- 1.29 1.302% * 0.1877% (0.87 1.0 0.02 0.02) = 0.003% HA LYS+ 55 - HN LYS+ 78 25.71 +/- 3.39 0.279% * 0.1877% (0.87 1.0 0.02 0.02) = 0.001% HA CYS 123 - HN LYS+ 78 33.52 +/-10.33 0.554% * 0.0800% (0.37 1.0 0.02 0.02) = 0.001% HA ALA 103 - HN LYS+ 78 26.22 +/- 1.71 0.234% * 0.0663% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 301 (1.62, 7.59, 122.90 ppm): 10 chemical-shift based assignments, quality = 0.914, support = 4.72, residual support = 48.0: * HG3 LYS+ 78 - HN LYS+ 78 3.90 +/- 0.31 87.520% * 97.2069% (0.91 4.72 48.06) = 99.948% kept HG LEU 43 - HN LYS+ 78 10.42 +/- 0.99 5.170% * 0.3929% (0.87 0.02 0.02) = 0.024% HB ILE 68 - HN LYS+ 78 12.63 +/- 0.61 2.893% * 0.3929% (0.87 0.02 0.02) = 0.013% HG12 ILE 101 - HN LYS+ 78 20.07 +/- 1.96 0.775% * 0.3834% (0.85 0.02 0.02) = 0.003% HB VAL 122 - HN LYS+ 78 31.60 +/- 8.72 0.713% * 0.3929% (0.87 0.02 0.02) = 0.003% HG LEU 23 - HN LYS+ 78 21.22 +/- 1.09 0.593% * 0.3602% (0.80 0.02 0.02) = 0.003% HD3 LYS+ 32 - HN LYS+ 78 20.02 +/- 1.80 0.706% * 0.1862% (0.41 0.02 0.02) = 0.002% HG2 LYS+ 110 - HN LYS+ 78 28.43 +/- 6.72 0.402% * 0.3174% (0.71 0.02 0.02) = 0.002% HG2 ARG+ 22 - HN LYS+ 78 18.70 +/- 2.04 0.921% * 0.1155% (0.26 0.02 0.02) = 0.001% HB3 PRO 52 - HN LYS+ 78 26.29 +/- 1.12 0.306% * 0.2519% (0.56 0.02 0.02) = 0.001% Distance limit 4.09 A violated in 0 structures by 0.05 A, kept. Peak 302 (2.15, 7.59, 122.90 ppm): 11 chemical-shift based assignments, quality = 0.844, support = 5.31, residual support = 47.2: * O HB3 LYS+ 78 - HN LYS+ 78 3.49 +/- 0.30 46.359% * 94.8401% (0.85 10.0 5.40 48.06) = 98.022% kept HB3 GLU- 75 - HN LYS+ 78 3.90 +/- 1.14 40.652% * 1.2902% (0.55 1.0 0.43 0.02) = 1.169% kept HB2 ASP- 82 - HN LYS+ 78 6.20 +/- 0.58 10.489% * 3.4467% (0.28 1.0 2.17 7.18) = 0.806% kept HB VAL 47 - HN LYS+ 78 15.37 +/- 1.12 0.610% * 0.1018% (0.91 1.0 0.02 0.02) = 0.001% HG2 GLU- 45 - HN LYS+ 78 14.93 +/- 1.29 0.683% * 0.0229% (0.21 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - HN LYS+ 78 26.18 +/- 4.84 0.132% * 0.0971% (0.87 1.0 0.02 0.02) = 0.000% HB2 ASP- 28 - HN LYS+ 78 21.49 +/- 1.60 0.228% * 0.0500% (0.45 1.0 0.02 0.02) = 0.000% HG2 PRO 104 - HN LYS+ 78 26.83 +/- 3.38 0.112% * 0.0823% (0.74 1.0 0.02 0.02) = 0.000% HB VAL 99 - HN LYS+ 78 16.86 +/- 1.44 0.455% * 0.0159% (0.14 1.0 0.02 0.02) = 0.000% HG2 GLN 102 - HN LYS+ 78 23.02 +/- 2.08 0.171% * 0.0350% (0.31 1.0 0.02 0.02) = 0.000% HB3 PRO 104 - HN LYS+ 78 27.10 +/- 2.91 0.107% * 0.0180% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 303 (1.37, 7.59, 122.90 ppm): 8 chemical-shift based assignments, quality = 0.9, support = 4.23, residual support = 46.1: * HG2 LYS+ 78 - HN LYS+ 78 3.30 +/- 0.76 80.089% * 74.1002% (0.90 4.35 48.06) = 95.956% kept QG2 THR 39 - HN LYS+ 78 7.31 +/- 0.66 10.316% * 23.5960% (0.80 1.56 0.02) = 3.936% kept HG3 LYS+ 81 - HN LYS+ 78 9.43 +/- 1.56 5.327% * 1.0518% (0.60 0.09 0.02) = 0.091% HG13 ILE 68 - HN LYS+ 78 13.75 +/- 0.58 1.568% * 0.2390% (0.63 0.02 0.02) = 0.006% HB3 LYS+ 20 - HN LYS+ 78 16.29 +/- 1.40 0.971% * 0.3212% (0.85 0.02 0.02) = 0.005% HB3 LEU 17 - HN LYS+ 78 19.04 +/- 1.94 0.649% * 0.2659% (0.71 0.02 0.02) = 0.003% QB ALA 11 - HN LYS+ 78 22.05 +/- 2.72 0.489% * 0.3291% (0.87 0.02 0.02) = 0.003% HD3 LYS+ 20 - HN LYS+ 78 18.84 +/- 1.27 0.591% * 0.0967% (0.26 0.02 0.02) = 0.001% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 304 (6.73, 7.59, 122.90 ppm): 2 chemical-shift based assignments, quality = 0.828, support = 1.07, residual support = 4.81: * QE TYR 83 - HN LYS+ 78 5.42 +/- 0.72 97.348% * 98.9160% (0.83 1.07 4.81) = 99.970% kept HZ3 TRP 51 - HN LYS+ 78 18.71 +/- 1.10 2.652% * 1.0840% (0.49 0.02 0.02) = 0.030% Distance limit 4.77 A violated in 1 structures by 0.74 A, kept. Peak 305 (4.76, 8.28, 122.94 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 306 (4.27, 8.28, 122.94 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 307 (4.31, 8.31, 122.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 308 (4.75, 8.31, 122.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 309 (8.22, 8.22, 123.05 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 310 (1.80, 8.22, 123.05 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 311 (8.93, 8.94, 123.00 ppm): 1 diagonal assignment: * HN PHE 21 - HN PHE 21 (0.92) kept Peak 312 (4.70, 8.94, 123.00 ppm): 7 chemical-shift based assignments, quality = 0.45, support = 2.43, residual support = 6.64: * O HA LYS+ 20 - HN PHE 21 2.23 +/- 0.08 88.901% * 81.0802% (0.45 10.0 2.44 6.60) = 99.307% kept HA VAL 99 - HN PHE 21 7.81 +/- 0.54 2.181% * 12.9013% (1.00 1.0 1.43 23.14) = 0.388% kept HA2 GLY 30 - HN PHE 21 7.61 +/- 1.37 3.939% * 4.3121% (0.76 1.0 0.62 0.02) = 0.234% kept HA GLN 16 - HN PHE 21 9.53 +/- 2.31 3.758% * 1.3392% (0.98 1.0 0.15 0.02) = 0.069% HA THR 39 - HN PHE 21 13.71 +/- 0.61 0.392% * 0.1511% (0.83 1.0 0.02 0.02) = 0.001% HA THR 61 - HN PHE 21 15.68 +/- 1.51 0.278% * 0.1711% (0.94 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN PHE 21 14.19 +/- 2.99 0.551% * 0.0451% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 313 (1.35, 8.94, 123.00 ppm): 7 chemical-shift based assignments, quality = 0.406, support = 3.04, residual support = 9.28: * HB3 LYS+ 20 - HN PHE 21 4.10 +/- 0.42 50.702% * 46.8687% (0.41 3.11 6.60) = 76.720% kept HB2 ARG+ 22 - HN PHE 21 6.32 +/- 0.32 14.627% * 44.8490% (0.41 2.98 19.07) = 21.180% kept QG2 THR 46 - HN PHE 21 7.83 +/- 0.55 7.968% * 6.9181% (0.15 1.22 9.19) = 1.780% kept HB3 LEU 17 - HN PHE 21 6.70 +/- 1.09 14.648% * 0.4443% (0.61 0.02 4.79) = 0.210% kept QB ALA 11 - HN PHE 21 9.87 +/- 2.98 10.432% * 0.2749% (0.37 0.02 0.02) = 0.093% HG3 LYS+ 81 - HN PHE 21 16.68 +/- 1.20 0.863% * 0.5319% (0.73 0.02 0.02) = 0.015% HG2 LYS+ 78 - HN PHE 21 17.82 +/- 1.50 0.759% * 0.1130% (0.15 0.02 0.02) = 0.003% Distance limit 4.27 A violated in 0 structures by 0.01 A, kept. Peak 314 (9.29, 8.94, 123.00 ppm): 2 chemical-shift based assignments, quality = 0.769, support = 3.04, residual support = 52.3: * T HN ILE 29 - HN PHE 21 2.93 +/- 0.76 85.214% * 87.8578% (0.76 10.00 3.06 53.48) = 97.658% kept HN LEU 23 - HN PHE 21 5.84 +/- 0.62 14.786% * 12.1422% (1.00 1.00 2.11 3.52) = 2.342% kept Distance limit 4.42 A violated in 0 structures by 0.01 A, kept. Peak 315 (2.74, 8.94, 123.00 ppm): 2 chemical-shift based assignments, quality = 0.725, support = 4.24, residual support = 53.4: * O HB3 PHE 21 - HN PHE 21 3.50 +/- 0.10 98.832% * 99.8699% (0.73 10.0 4.24 53.42) = 99.998% kept HB3 ASP- 115 - HN PHE 21 20.33 +/- 6.19 1.168% * 0.1301% (0.94 1.0 0.02 0.02) = 0.002% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 316 (6.89, 8.94, 123.00 ppm): 3 chemical-shift based assignments, quality = 0.979, support = 4.58, residual support = 53.4: * QD PHE 21 - HN PHE 21 3.39 +/- 0.35 96.151% * 99.2333% (0.98 4.58 53.42) = 99.985% kept HD22 ASN 15 - HN PHE 21 12.53 +/- 2.14 3.166% * 0.3834% (0.87 0.02 0.02) = 0.013% HD21 ASN 119 - HN PHE 21 22.96 +/- 8.14 0.683% * 0.3834% (0.87 0.02 0.02) = 0.003% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 317 (0.98, 8.94, 123.00 ppm): 2 chemical-shift based assignments, quality = 0.252, support = 3.92, residual support = 23.1: * QG2 VAL 99 - HN PHE 21 4.40 +/- 0.70 62.986% * 84.0147% (0.25 4.27 23.14) = 89.943% kept QG1 VAL 99 - HN PHE 21 5.62 +/- 1.06 37.014% * 15.9853% (0.28 0.73 23.14) = 10.057% kept Distance limit 4.53 A violated in 0 structures by 0.05 A, kept. Peak 318 (5.26, 8.94, 123.00 ppm): 1 chemical-shift based assignment, quality = 0.866, support = 4.34, residual support = 53.4: * O HA PHE 21 - HN PHE 21 2.93 +/- 0.01 100.000% *100.0000% (0.87 10.0 4.34 53.42) = 100.000% kept Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 319 (1.80, 8.20, 122.83 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 320 (8.21, 8.20, 122.83 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 321 (0.86, 8.20, 122.83 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 322 (1.75, 8.36, 122.79 ppm): 8 chemical-shift based assignments, quality = 0.888, support = 0.02, residual support = 0.02: HB3 LEU 23 - HN LYS+ 108 12.43 +/- 3.64 26.807% * 17.0313% (0.92 0.02 0.02) = 30.462% kept HD3 PRO 59 - HN LYS+ 108 14.79 +/- 4.31 20.768% * 17.0313% (0.92 0.02 0.02) = 23.599% kept HB2 LYS+ 117 - HN LYS+ 108 17.07 +/- 5.65 18.902% * 17.4527% (0.95 0.02 0.02) = 22.010% kept HB2 LEU 17 - HN LYS+ 108 18.69 +/- 5.58 9.568% * 18.2865% (0.99 0.02 0.02) = 11.674% kept HB ILE 48 - HN LYS+ 108 19.08 +/- 3.44 5.826% * 14.7734% (0.80 0.02 0.02) = 5.743% kept HB3 GLU- 18 - HN LYS+ 108 21.72 +/- 7.20 11.672% * 5.6945% (0.31 0.02 0.02) = 4.434% kept HB2 ARG+ 84 - HN LYS+ 108 23.89 +/- 6.85 3.730% * 4.6005% (0.25 0.02 0.02) = 1.145% kept HG2 ARG+ 84 - HN LYS+ 108 25.29 +/- 6.62 2.726% * 5.1297% (0.28 0.02 0.02) = 0.933% kept Distance limit 3.88 A violated in 19 structures by 4.81 A, eliminated. Peak unassigned. Peak 323 (4.25, 8.36, 122.79 ppm): 20 chemical-shift based assignments, quality = 0.866, support = 3.15, residual support = 13.5: * O HA LYS+ 108 - HN LYS+ 108 2.68 +/- 0.27 50.001% * 48.8093% (0.87 10.0 3.63 18.24) = 61.140% kept O HA GLU- 107 - HN LYS+ 108 3.25 +/- 0.52 31.439% * 48.8093% (0.87 10.0 2.40 6.07) = 38.444% kept HA GLU- 109 - HN LYS+ 108 5.03 +/- 0.51 8.852% * 1.8471% (0.41 1.0 1.60 8.23) = 0.410% kept HA PRO 59 - HN LYS+ 108 15.83 +/- 4.89 1.276% * 0.0561% (1.00 1.0 0.02 0.02) = 0.002% HA GLU- 54 - HN LYS+ 108 15.73 +/- 4.74 0.770% * 0.0488% (0.87 1.0 0.02 0.02) = 0.001% HA ALA 11 - HN LYS+ 108 20.81 +/- 7.53 0.494% * 0.0532% (0.95 1.0 0.02 0.02) = 0.001% HA GLU- 56 - HN LYS+ 108 16.76 +/- 4.81 1.125% * 0.0211% (0.38 1.0 0.02 0.02) = 0.001% HA GLU- 10 - HN LYS+ 108 20.96 +/- 8.22 0.402% * 0.0488% (0.87 1.0 0.02 0.02) = 0.000% HA ASN 119 - HN LYS+ 108 19.27 +/- 6.15 0.362% * 0.0488% (0.87 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN LYS+ 108 15.63 +/- 4.46 1.430% * 0.0111% (0.20 1.0 0.02 0.02) = 0.000% HA VAL 94 - HN LYS+ 108 20.96 +/- 7.45 1.307% * 0.0099% (0.18 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HN LYS+ 108 18.05 +/- 4.49 0.314% * 0.0296% (0.53 1.0 0.02 0.02) = 0.000% HA GLU- 12 - HN LYS+ 108 21.01 +/- 7.70 0.833% * 0.0099% (0.18 1.0 0.02 0.02) = 0.000% HA SER 49 - HN LYS+ 108 19.27 +/- 4.17 0.224% * 0.0341% (0.61 1.0 0.02 0.02) = 0.000% HA SER 85 - HN LYS+ 108 22.25 +/- 7.11 0.381% * 0.0111% (0.20 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HN LYS+ 108 22.33 +/- 6.52 0.352% * 0.0111% (0.20 1.0 0.02 0.02) = 0.000% HA ALA 42 - HN LYS+ 108 23.52 +/- 3.42 0.099% * 0.0387% (0.69 1.0 0.02 0.02) = 0.000% HA ASN 76 - HN LYS+ 108 25.81 +/- 3.43 0.072% * 0.0505% (0.90 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN LYS+ 108 19.99 +/- 4.29 0.179% * 0.0196% (0.35 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HN LYS+ 108 24.72 +/- 3.72 0.087% * 0.0319% (0.57 1.0 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 324 (4.74, 8.36, 122.79 ppm): 4 chemical-shift based assignments, quality = 0.458, support = 0.02, residual support = 0.02: HA LYS+ 20 - HN LYS+ 108 15.88 +/- 5.64 34.440% * 45.9902% (0.61 0.02 0.02) = 57.603% kept HA2 GLY 30 - HN LYS+ 108 16.92 +/- 6.38 28.970% * 23.4032% (0.31 0.02 0.02) = 24.657% kept HA THR 61 - HN LYS+ 108 18.94 +/- 3.80 28.310% * 11.6994% (0.15 0.02 0.02) = 12.046% kept HA THR 39 - HN LYS+ 108 24.81 +/- 4.35 8.280% * 18.9071% (0.25 0.02 0.02) = 5.693% kept Distance limit 4.15 A violated in 18 structures by 8.18 A, eliminated. Peak unassigned. Peak 325 (1.42, 8.36, 122.79 ppm): 13 chemical-shift based assignments, quality = 0.706, support = 0.397, residual support = 0.323: HG3 LYS+ 113 - HN LYS+ 108 13.04 +/- 3.75 13.108% * 33.8664% (0.76 0.49 0.46) = 39.369% kept HD3 LYS+ 113 - HN LYS+ 108 13.49 +/- 3.81 12.452% * 26.3961% (0.87 0.34 0.46) = 29.150% kept HG13 ILE 100 - HN LYS+ 108 15.05 +/- 4.01 9.899% * 16.0559% (0.53 0.34 0.02) = 14.095% kept HD3 LYS+ 20 - HN LYS+ 108 15.15 +/- 6.07 10.907% * 11.0280% (0.22 0.55 0.02) = 10.668% kept HG3 ARG+ 22 - HN LYS+ 108 11.92 +/- 5.10 16.880% * 1.5144% (0.84 0.02 0.02) = 2.267% kept HG3 LYS+ 55 - HN LYS+ 108 15.36 +/- 4.16 11.775% * 1.5144% (0.84 0.02 0.02) = 1.581% kept QB ALA 91 - HN LYS+ 108 20.99 +/- 6.72 4.265% * 1.7771% (0.98 0.02 0.02) = 0.672% kept QB ALA 93 - HN LYS+ 108 19.61 +/- 6.79 6.648% * 0.9539% (0.53 0.02 0.02) = 0.562% kept QG2 THR 38 - HN LYS+ 108 18.98 +/- 3.98 3.062% * 1.7150% (0.95 0.02 0.02) = 0.466% kept HG LEU 90 - HN LYS+ 108 24.55 +/- 7.89 4.363% * 0.9539% (0.53 0.02 0.02) = 0.369% kept HD3 LYS+ 44 - HN LYS+ 108 21.51 +/- 2.71 2.103% * 1.8130% (1.00 0.02 0.02) = 0.338% kept HG LEU 67 - HN LYS+ 108 18.66 +/- 3.48 3.011% * 1.0264% (0.57 0.02 0.02) = 0.274% kept QB ALA 37 - HN LYS+ 108 24.19 +/- 4.34 1.528% * 1.3856% (0.76 0.02 0.02) = 0.188% kept Distance limit 4.76 A violated in 14 structures by 2.90 A, kept. Not enough total support, support cutoff is 0.54 Peak unassigned. Peak 326 (8.34, 8.36, 122.79 ppm): 1 diagonal assignment: * HN LYS+ 108 - HN LYS+ 108 (0.61) kept Peak 327 (2.00, 8.36, 122.79 ppm): 16 chemical-shift based assignments, quality = 0.499, support = 2.77, residual support = 16.0: * O HB2 LYS+ 108 - HN LYS+ 108 3.18 +/- 0.49 39.008% * 78.0836% (0.45 10.0 2.81 18.24) = 81.899% kept HB3 GLU- 107 - HN LYS+ 108 3.19 +/- 0.51 39.041% * 16.7319% (0.73 1.0 2.65 6.07) = 17.565% kept HG3 PRO 112 - HN LYS+ 108 9.51 +/- 3.00 5.140% * 2.5741% (0.97 1.0 0.31 0.02) = 0.356% kept HG2 PRO 112 - HN LYS+ 108 9.53 +/- 2.30 3.683% * 1.4799% (0.55 1.0 0.31 0.02) = 0.147% kept HB3 PRO 31 - HN LYS+ 108 18.70 +/- 7.94 4.720% * 0.0916% (0.53 1.0 0.02 0.02) = 0.012% HB2 GLU- 18 - HN LYS+ 108 21.85 +/- 7.25 1.453% * 0.1648% (0.95 1.0 0.02 0.02) = 0.006% HG2 PRO 116 - HN LYS+ 108 15.66 +/- 4.42 1.280% * 0.1331% (0.76 1.0 0.02 0.02) = 0.005% HB3 MET 118 - HN LYS+ 108 18.87 +/- 5.29 0.500% * 0.1726% (0.99 1.0 0.02 0.02) = 0.002% HB2 HIS+ 14 - HN LYS+ 108 21.64 +/- 6.89 0.436% * 0.1726% (0.99 1.0 0.02 0.02) = 0.002% HB3 GLU- 54 - HN LYS+ 108 15.37 +/- 4.52 1.154% * 0.0594% (0.34 1.0 0.02 0.02) = 0.002% HB3 GLU- 64 - HN LYS+ 108 16.90 +/- 4.37 0.755% * 0.0781% (0.45 1.0 0.02 0.02) = 0.002% HB3 GLU- 10 - HN LYS+ 108 20.90 +/- 8.82 0.520% * 0.0781% (0.45 1.0 0.02 0.02) = 0.001% HG3 GLU- 64 - HN LYS+ 108 18.35 +/- 4.43 0.625% * 0.0538% (0.31 1.0 0.02 0.02) = 0.001% HB3 GLU- 56 - HN LYS+ 108 17.22 +/- 4.96 1.160% * 0.0269% (0.15 1.0 0.02 0.02) = 0.001% HB2 PRO 86 - HN LYS+ 108 23.28 +/- 6.80 0.412% * 0.0484% (0.28 1.0 0.02 0.02) = 0.001% HB3 GLU- 75 - HN LYS+ 108 25.15 +/- 4.21 0.112% * 0.0512% (0.29 1.0 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 328 (3.99, 8.43, 122.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 329 (3.06, 8.43, 122.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 330 (0.82, 8.43, 122.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 331 (3.18, 8.43, 122.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 341 (0.87, 8.18, 122.72 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 342 (4.67, 8.11, 122.75 ppm): 15 chemical-shift based assignments, quality = 0.148, support = 0.986, residual support = 0.964: O HA LYS+ 120 - HN CYS 121 2.67 +/- 0.50 72.211% * 90.0485% (0.14 10.0 1.00 0.98) = 98.181% kept HA LYS+ 120 - HN VAL 122 4.90 +/- 1.25 18.432% * 6.4003% (0.43 1.0 0.24 0.02) = 1.781% kept HA ASN 89 - HN VAL 122 26.32 +/-12.26 0.735% * 0.7047% (0.56 1.0 0.02 0.02) = 0.008% HA TYR 83 - HN VAL 122 27.28 +/-10.76 0.633% * 0.7840% (0.62 1.0 0.02 0.02) = 0.007% HA ASN 89 - HN CYS 121 26.47 +/-12.71 1.799% * 0.2351% (0.19 1.0 0.02 0.02) = 0.006% HA PRO 35 - HN VAL 122 27.27 +/-11.59 0.507% * 0.7433% (0.59 1.0 0.02 0.02) = 0.006% HA TYR 83 - HN GLU- 75 9.62 +/- 1.20 2.091% * 0.1119% (0.09 1.0 0.02 4.57) = 0.004% HA PRO 35 - HN CYS 121 27.22 +/-11.87 0.563% * 0.2480% (0.20 1.0 0.02 0.02) = 0.002% HA GLN 16 - HN VAL 122 21.75 +/- 8.94 0.890% * 0.1212% (0.10 1.0 0.02 0.02) = 0.002% HA TYR 83 - HN CYS 121 27.82 +/-10.80 0.305% * 0.2616% (0.21 1.0 0.02 0.02) = 0.001% HA GLN 16 - HN CYS 121 22.09 +/- 8.75 1.017% * 0.0405% (0.03 1.0 0.02 0.02) = 0.001% HA PRO 35 - HN GLU- 75 17.75 +/- 0.75 0.321% * 0.1061% (0.08 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN GLU- 75 21.93 +/- 3.30 0.190% * 0.1006% (0.08 1.0 0.02 0.02) = 0.000% HA LYS+ 120 - HN GLU- 75 29.84 +/- 7.85 0.101% * 0.0770% (0.06 1.0 0.02 0.02) = 0.000% HA GLN 16 - HN GLU- 75 20.75 +/- 1.60 0.204% * 0.0173% (0.01 1.0 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 343 (8.07, 8.07, 122.75 ppm): 3 diagonal assignments: HN CYS 121 - HN CYS 121 (0.69) kept HN GLU- 75 - HN GLU- 75 (0.37) kept * HN VAL 122 - HN VAL 122 (0.19) kept Peak 344 (0.89, 8.11, 122.75 ppm): 27 chemical-shift based assignments, quality = 0.0629, support = 3.5, residual support = 11.6: QG2 VAL 40 - HN GLU- 75 2.98 +/- 0.53 57.016% * 48.7462% (0.06 3.68 13.03) = 89.168% kept QD1 LEU 67 - HN GLU- 75 5.91 +/- 1.68 12.215% * 23.7041% (0.05 2.34 0.21) = 9.289% kept HG3 LYS+ 117 - HN VAL 122 10.46 +/- 2.28 3.485% * 6.9864% (0.28 0.12 0.02) = 0.781% kept QG2 VAL 125 - HN VAL 122 9.53 +/- 1.12 2.622% * 2.5527% (0.59 0.02 0.02) = 0.215% kept QG2 VAL 87 - HN VAL 122 21.00 +/-10.07 1.872% * 1.8536% (0.43 0.02 0.02) = 0.111% kept QG2 ILE 100 - HN VAL 122 18.77 +/- 5.85 1.689% * 1.0128% (0.23 0.02 0.02) = 0.055% QG2 VAL 125 - HN CYS 121 10.69 +/- 1.24 1.958% * 0.8518% (0.20 0.02 0.02) = 0.054% QG1 VAL 80 - HN GLU- 75 7.93 +/- 0.89 3.810% * 0.3717% (0.09 0.02 0.02) = 0.045% QG1 VAL 80 - HN VAL 122 21.81 +/- 7.98 0.450% * 2.6042% (0.60 0.02 0.02) = 0.038% HG3 LYS+ 117 - HN CYS 121 10.01 +/- 1.74 2.779% * 0.4037% (0.09 0.02 0.02) = 0.036% QG1 VAL 47 - HN VAL 122 17.92 +/- 5.77 0.681% * 1.6367% (0.38 0.02 0.02) = 0.036% QG2 VAL 87 - HN CYS 121 21.28 +/-10.16 1.503% * 0.6185% (0.14 0.02 0.02) = 0.030% QD1 LEU 90 - HN VAL 122 22.24 +/- 9.49 0.688% * 0.9205% (0.21 0.02 0.02) = 0.020% QG2 ILE 100 - HN CYS 121 19.38 +/- 5.84 1.702% * 0.3380% (0.08 0.02 0.02) = 0.018% QD1 LEU 67 - HN VAL 122 20.21 +/- 6.10 0.393% * 1.4197% (0.33 0.02 0.02) = 0.018% QG2 VAL 40 - HN VAL 122 23.05 +/- 6.90 0.271% * 1.8536% (0.43 0.02 0.02) = 0.016% QG1 VAL 80 - HN CYS 121 22.01 +/- 7.96 0.448% * 0.8690% (0.20 0.02 0.02) = 0.012% QD1 LEU 90 - HN CYS 121 22.17 +/-10.00 1.128% * 0.3072% (0.07 0.02 0.02) = 0.011% QG1 VAL 47 - HN GLU- 75 11.20 +/- 1.06 1.300% * 0.2336% (0.05 0.02 0.02) = 0.010% QG1 VAL 47 - HN CYS 121 18.49 +/- 5.23 0.470% * 0.5462% (0.13 0.02 0.02) = 0.008% QG2 ILE 100 - HN GLU- 75 11.37 +/- 1.99 1.433% * 0.1446% (0.03 0.02 0.02) = 0.007% QG2 VAL 125 - HN GLU- 75 26.56 +/- 9.02 0.505% * 0.3644% (0.08 0.02 0.02) = 0.006% QD1 LEU 67 - HN CYS 121 20.68 +/- 5.88 0.323% * 0.4737% (0.11 0.02 0.02) = 0.005% QG2 VAL 40 - HN CYS 121 23.37 +/- 6.84 0.236% * 0.6185% (0.14 0.02 0.02) = 0.005% QG2 VAL 87 - HN GLU- 75 17.52 +/- 1.71 0.388% * 0.2646% (0.06 0.02 0.02) = 0.003% HG3 LYS+ 117 - HN GLU- 75 26.00 +/- 7.04 0.279% * 0.1727% (0.04 0.02 0.02) = 0.002% QD1 LEU 90 - HN GLU- 75 18.71 +/- 3.33 0.358% * 0.1314% (0.03 0.02 0.02) = 0.002% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 345 (1.96, 8.07, 122.75 ppm): 45 chemical-shift based assignments, quality = 0.197, support = 3.14, residual support = 40.9: O HB2 GLU- 75 - HN GLU- 75 3.11 +/- 0.48 55.331% * 87.2605% (0.20 10.0 3.16 41.27) = 99.011% kept HB VAL 73 - HN GLU- 75 6.86 +/- 0.75 6.685% * 6.3712% (0.27 1.0 1.06 0.15) = 0.873% kept HB VAL 13 - HN VAL 122 24.19 +/- 9.56 2.457% * 0.2179% (0.49 1.0 0.02 0.02) = 0.011% HG3 PRO 116 - HN CYS 121 11.70 +/- 1.68 1.533% * 0.3159% (0.71 1.0 0.02 0.02) = 0.010% HB2 PRO 86 - HN CYS 121 25.26 +/-12.68 3.991% * 0.1099% (0.25 1.0 0.02 0.02) = 0.009% HB3 GLU- 109 - HN CYS 121 18.31 +/- 5.74 1.296% * 0.3215% (0.72 1.0 0.02 0.02) = 0.009% HB3 GLU- 109 - HN VAL 122 17.56 +/- 4.74 1.895% * 0.2193% (0.49 1.0 0.02 0.02) = 0.009% HG3 PRO 116 - HN VAL 122 11.30 +/- 1.82 1.759% * 0.2155% (0.49 1.0 0.02 0.02) = 0.008% HB VAL 13 - HN CYS 121 24.62 +/- 9.11 1.053% * 0.3194% (0.72 1.0 0.02 0.02) = 0.007% HB2 PRO 86 - HN VAL 122 24.91 +/-12.41 3.523% * 0.0750% (0.17 1.0 0.02 0.02) = 0.005% HG2 PRO 112 - HN CYS 121 14.94 +/- 5.37 1.774% * 0.1355% (0.31 1.0 0.02 0.02) = 0.005% * HG2 PRO 112 - HN VAL 122 14.00 +/- 4.48 2.235% * 0.0924% (0.21 1.0 0.02 0.02) = 0.004% HB3 LYS+ 55 - HN CYS 121 20.11 +/- 7.33 0.838% * 0.2340% (0.53 1.0 0.02 0.02) = 0.004% HB3 LYS+ 55 - HN VAL 122 19.28 +/- 7.94 1.182% * 0.1596% (0.36 1.0 0.02 0.02) = 0.004% HB3 GLU- 56 - HN CYS 121 20.37 +/- 8.80 0.782% * 0.1695% (0.38 1.0 0.02 0.02) = 0.003% HB3 GLU- 56 - HN VAL 122 19.66 +/- 9.23 1.067% * 0.1157% (0.26 1.0 0.02 0.02) = 0.003% HB2 PRO 116 - HN CYS 121 11.45 +/- 1.42 1.511% * 0.0804% (0.18 1.0 0.02 0.02) = 0.002% HG3 PRO 31 - HN VAL 122 23.21 +/- 9.14 0.614% * 0.1680% (0.38 1.0 0.02 0.02) = 0.002% HB2 LYS+ 108 - HN CYS 121 18.87 +/- 5.86 1.546% * 0.0638% (0.14 1.0 0.02 0.02) = 0.002% HG3 PRO 31 - HN CYS 121 23.76 +/- 9.12 0.397% * 0.2463% (0.55 1.0 0.02 0.02) = 0.002% HB2 PRO 116 - HN VAL 122 11.29 +/- 2.02 1.674% * 0.0548% (0.12 1.0 0.02 0.02) = 0.002% HG3 PRO 104 - HN CYS 121 22.30 +/- 5.42 0.412% * 0.2085% (0.47 1.0 0.02 0.02) = 0.002% HB2 PRO 35 - HN CYS 121 27.64 +/-11.33 0.278% * 0.3048% (0.69 1.0 0.02 0.02) = 0.002% HG3 PRO 104 - HN VAL 122 21.23 +/- 5.32 0.382% * 0.1422% (0.32 1.0 0.02 0.02) = 0.001% HB2 PRO 35 - HN VAL 122 27.75 +/-11.12 0.253% * 0.2080% (0.47 1.0 0.02 0.02) = 0.001% HB2 PRO 35 - HN GLU- 75 18.39 +/- 1.23 0.324% * 0.1569% (0.35 1.0 0.02 0.02) = 0.001% HB2 GLU- 10 - HN CYS 121 26.64 +/-11.05 0.611% * 0.0804% (0.18 1.0 0.02 0.02) = 0.001% HB2 LYS+ 108 - HN VAL 122 18.10 +/- 5.15 1.107% * 0.0435% (0.10 1.0 0.02 0.02) = 0.001% HG3 PRO 116 - HN GLU- 75 25.05 +/- 5.95 0.214% * 0.1626% (0.37 1.0 0.02 0.02) = 0.001% HB2 GLU- 10 - HN VAL 122 26.18 +/-10.94 0.597% * 0.0548% (0.12 1.0 0.02 0.02) = 0.001% HB3 LYS+ 55 - HN GLU- 75 21.15 +/- 2.98 0.258% * 0.1204% (0.27 1.0 0.02 0.02) = 0.001% HB VAL 73 - HN CYS 121 28.81 +/- 6.62 0.132% * 0.2340% (0.53 1.0 0.02 0.02) = 0.001% HB3 GLU- 109 - HN GLU- 75 25.31 +/- 4.84 0.180% * 0.1655% (0.37 1.0 0.02 0.02) = 0.001% HB VAL 73 - HN VAL 122 28.26 +/- 6.48 0.149% * 0.1596% (0.36 1.0 0.02 0.02) = 0.000% HG3 PRO 31 - HN GLU- 75 23.22 +/- 1.64 0.163% * 0.1268% (0.29 1.0 0.02 0.02) = 0.000% HB3 GLU- 56 - HN GLU- 75 22.67 +/- 3.56 0.231% * 0.0873% (0.20 1.0 0.02 0.02) = 0.000% HG3 PRO 104 - HN GLU- 75 22.87 +/- 3.01 0.172% * 0.1073% (0.24 1.0 0.02 0.02) = 0.000% HB2 PRO 86 - HN GLU- 75 18.47 +/- 1.37 0.309% * 0.0566% (0.13 1.0 0.02 0.02) = 0.000% HB2 GLU- 75 - HN CYS 121 31.43 +/- 8.12 0.100% * 0.1695% (0.38 1.0 0.02 0.02) = 0.000% HB VAL 13 - HN GLU- 75 27.24 +/- 2.63 0.096% * 0.1644% (0.37 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 75 22.53 +/- 4.58 0.204% * 0.0697% (0.16 1.0 0.02 0.02) = 0.000% HB2 GLU- 75 - HN VAL 122 31.01 +/- 7.98 0.114% * 0.1157% (0.26 1.0 0.02 0.02) = 0.000% HB2 PRO 116 - HN GLU- 75 25.97 +/- 6.54 0.229% * 0.0414% (0.09 1.0 0.02 0.02) = 0.000% HB2 LYS+ 108 - HN GLU- 75 23.05 +/- 3.98 0.200% * 0.0328% (0.07 1.0 0.02 0.02) = 0.000% HB2 GLU- 10 - HN GLU- 75 24.43 +/- 2.70 0.145% * 0.0414% (0.09 1.0 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 347 (2.19, 8.07, 122.75 ppm): 33 chemical-shift based assignments, quality = 0.109, support = 3.53, residual support = 40.7: O HB3 GLU- 75 - HN GLU- 75 2.64 +/- 0.65 63.811% * 83.1837% (0.11 10.0 3.57 41.27) = 98.722% kept HB2 ASP- 82 - HN GLU- 75 6.45 +/- 1.04 6.643% * 9.1154% (0.31 1.0 0.75 0.02) = 1.126% kept HG2 GLN 102 - HN VAL 122 21.10 +/- 7.04 6.913% * 0.3089% (0.40 1.0 0.02 0.02) = 0.040% HG2 GLN 102 - HN CYS 121 21.95 +/- 7.21 3.905% * 0.4528% (0.58 1.0 0.02 0.02) = 0.033% HG2 PRO 112 - HN CYS 121 14.94 +/- 5.37 1.262% * 0.5568% (0.71 1.0 0.02 0.02) = 0.013% * HG2 PRO 112 - HN VAL 122 14.00 +/- 4.48 1.554% * 0.3798% (0.49 1.0 0.02 0.02) = 0.011% HB2 ASP- 82 - HN VAL 122 29.05 +/-10.26 1.189% * 0.3222% (0.41 1.0 0.02 0.02) = 0.007% HB2 ASP- 82 - HN CYS 121 29.43 +/-10.45 0.700% * 0.4723% (0.61 1.0 0.02 0.02) = 0.006% HG2 MET 126 - HN CYS 121 15.00 +/- 2.50 0.629% * 0.4528% (0.58 1.0 0.02 0.02) = 0.005% HB VAL 99 - HN GLU- 75 12.88 +/- 1.32 0.886% * 0.2853% (0.37 1.0 0.02 0.02) = 0.005% HB VAL 99 - HN VAL 122 21.23 +/- 6.66 0.595% * 0.3781% (0.49 1.0 0.02 0.02) = 0.004% HB VAL 99 - HN CYS 121 22.04 +/- 6.26 0.377% * 0.5542% (0.71 1.0 0.02 0.02) = 0.004% HG2 MET 126 - HN VAL 122 14.44 +/- 1.94 0.613% * 0.3089% (0.40 1.0 0.02 0.02) = 0.004% HB3 PRO 104 - HN CYS 121 22.10 +/- 5.49 0.281% * 0.5457% (0.70 1.0 0.02 0.02) = 0.003% HG3 MET 97 - HN GLU- 75 9.45 +/- 1.99 3.331% * 0.0394% (0.05 1.0 0.02 0.02) = 0.002% HB3 PRO 104 - HN VAL 122 21.06 +/- 5.33 0.337% * 0.3723% (0.48 1.0 0.02 0.02) = 0.002% HA1 GLY 58 - HN CYS 121 20.12 +/- 7.24 1.435% * 0.0765% (0.10 1.0 0.02 0.02) = 0.002% HG2 GLN 102 - HN GLU- 75 18.88 +/- 2.45 0.324% * 0.2330% (0.30 1.0 0.02 0.02) = 0.001% HA1 GLY 58 - HN VAL 122 19.40 +/- 7.97 1.416% * 0.0522% (0.07 1.0 0.02 0.02) = 0.001% HG3 MET 126 - HN CYS 121 15.20 +/- 2.12 0.571% * 0.1119% (0.14 1.0 0.02 0.02) = 0.001% HG2 PRO 104 - HN CYS 121 22.23 +/- 5.32 0.281% * 0.1929% (0.25 1.0 0.02 0.02) = 0.001% HG2 PRO 112 - HN GLU- 75 22.53 +/- 4.58 0.185% * 0.2865% (0.37 1.0 0.02 0.02) = 0.001% HB3 PRO 104 - HN GLU- 75 22.93 +/- 2.90 0.161% * 0.2809% (0.36 1.0 0.02 0.02) = 0.001% HG3 MET 126 - HN VAL 122 14.69 +/- 1.49 0.585% * 0.0763% (0.10 1.0 0.02 0.02) = 0.001% HG2 MET 126 - HN GLU- 75 35.70 +/-11.36 0.177% * 0.2330% (0.30 1.0 0.02 0.02) = 0.001% HG2 PRO 104 - HN VAL 122 21.22 +/- 5.16 0.312% * 0.1316% (0.17 1.0 0.02 0.02) = 0.001% HG3 MET 97 - HN CYS 121 24.43 +/- 8.22 0.279% * 0.0765% (0.10 1.0 0.02 0.02) = 0.000% HG2 PRO 104 - HN GLU- 75 22.62 +/- 3.32 0.196% * 0.0993% (0.13 1.0 0.02 0.02) = 0.000% HG3 MET 97 - HN VAL 122 23.79 +/- 8.45 0.364% * 0.0522% (0.07 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HN CYS 121 31.00 +/- 8.06 0.089% * 0.1616% (0.21 1.0 0.02 0.02) = 0.000% HA1 GLY 58 - HN GLU- 75 20.11 +/- 2.28 0.322% * 0.0394% (0.05 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HN VAL 122 30.56 +/- 7.89 0.107% * 0.1103% (0.14 1.0 0.02 0.02) = 0.000% HG3 MET 126 - HN GLU- 75 35.99 +/-11.04 0.168% * 0.0576% (0.07 1.0 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 348 (1.18, 8.07, 122.75 ppm): 12 chemical-shift based assignments, quality = 0.373, support = 5.06, residual support = 40.0: HB2 LEU 74 - HN GLU- 75 4.03 +/- 0.61 63.890% * 95.4730% (0.37 5.07 40.06) = 99.748% kept QG2 THR 106 - HN CYS 121 18.02 +/- 6.11 12.810% * 0.6121% (0.61 0.02 0.02) = 0.128% kept HB2 LEU 43 - HN GLU- 75 8.86 +/- 0.88 7.245% * 0.2739% (0.27 0.02 0.02) = 0.032% QG2 THR 106 - HN VAL 122 17.42 +/- 5.40 3.983% * 0.4175% (0.41 0.02 0.02) = 0.027% HG3 PRO 59 - HN CYS 121 21.31 +/- 7.42 3.917% * 0.3567% (0.35 0.02 0.02) = 0.023% HG3 PRO 59 - HN VAL 122 20.70 +/- 8.06 4.294% * 0.2433% (0.24 0.02 0.02) = 0.017% HB2 LEU 74 - HN CYS 121 27.19 +/- 7.41 0.385% * 0.7311% (0.72 0.02 0.02) = 0.005% QG2 THR 106 - HN GLU- 75 19.53 +/- 3.29 0.881% * 0.3150% (0.31 0.02 0.02) = 0.005% HB2 LEU 43 - HN CYS 121 24.54 +/- 7.21 0.505% * 0.5321% (0.53 0.02 0.02) = 0.004% HB2 LEU 74 - HN VAL 122 26.68 +/- 7.51 0.438% * 0.4988% (0.49 0.02 0.02) = 0.004% HB2 LEU 43 - HN VAL 122 24.08 +/- 7.48 0.597% * 0.3630% (0.36 0.02 0.02) = 0.004% HG3 PRO 59 - HN GLU- 75 17.60 +/- 2.69 1.056% * 0.1836% (0.18 0.02 0.02) = 0.003% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 349 (2.35, 8.07, 122.75 ppm): 21 chemical-shift based assignments, quality = 0.438, support = 0.02, residual support = 0.449: HG2 PRO 112 - HN CYS 121 14.94 +/- 5.37 7.477% * 8.8203% (0.59 0.02 0.02) = 14.526% kept HB2 GLU- 64 - HN CYS 121 22.73 +/- 7.08 5.688% * 10.3282% (0.69 0.02 0.02) = 12.940% kept * HG2 PRO 112 - HN VAL 122 14.00 +/- 4.48 8.159% * 6.0171% (0.40 0.02 0.02) = 10.813% kept HB2 TYR 83 - HN GLU- 75 8.09 +/- 1.15 22.368% * 1.9168% (0.13 0.02 4.57) = 9.443% kept HG3 GLU- 56 - HN CYS 121 20.96 +/- 8.53 4.248% * 9.1197% (0.61 0.02 0.02) = 8.532% kept HG3 GLU- 56 - HN VAL 122 20.19 +/- 8.92 5.446% * 6.2213% (0.41 0.02 0.02) = 7.463% kept HB2 GLU- 64 - HN VAL 122 22.23 +/- 7.52 3.891% * 7.0458% (0.47 0.02 0.02) = 6.037% kept HG3 GLU- 50 - HN VAL 122 21.64 +/- 8.36 4.368% * 6.2213% (0.41 0.02 0.02) = 5.986% kept HG3 GLU- 50 - HN CYS 121 22.15 +/- 7.79 2.573% * 9.1197% (0.61 0.02 0.02) = 5.168% kept HB2 GLU- 64 - HN GLU- 75 16.64 +/- 2.27 2.756% * 5.3157% (0.35 0.02 0.02) = 3.227% kept HB3 PRO 86 - HN CYS 121 25.34 +/-12.89 7.218% * 1.6846% (0.11 0.02 0.02) = 2.678% kept HG3 GLU- 50 - HN GLU- 75 18.24 +/- 2.10 2.229% * 4.6937% (0.31 0.02 0.02) = 2.305% kept HB3 GLU- 50 - HN VAL 122 21.21 +/- 8.43 4.547% * 1.8573% (0.12 0.02 0.02) = 1.860% kept HB3 GLU- 50 - HN CYS 121 21.74 +/- 7.95 2.894% * 2.7225% (0.18 0.02 0.02) = 1.735% kept HB3 PRO 86 - HN VAL 122 25.01 +/-12.61 6.614% * 1.1492% (0.08 0.02 0.02) = 1.674% kept HG2 PRO 112 - HN GLU- 75 22.53 +/- 4.58 1.341% * 4.5396% (0.30 0.02 0.02) = 1.341% kept HG3 GLU- 56 - HN GLU- 75 22.94 +/- 3.25 1.151% * 4.6937% (0.31 0.02 0.02) = 1.190% kept HB2 TYR 83 - HN VAL 122 26.83 +/-10.14 1.923% * 2.5407% (0.17 0.02 0.02) = 1.076% kept HB2 TYR 83 - HN CYS 121 27.38 +/-10.12 1.226% * 3.7243% (0.25 0.02 0.02) = 1.006% kept HB3 GLU- 50 - HN GLU- 75 17.95 +/- 1.56 2.223% * 1.4012% (0.09 0.02 0.02) = 0.686% kept HB3 PRO 86 - HN GLU- 75 19.51 +/- 1.24 1.660% * 0.8670% (0.06 0.02 0.02) = 0.317% kept Distance limit 4.30 A violated in 15 structures by 2.67 A, eliminated. Peak unassigned. Peak 353 (1.37, 8.21, 122.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 354 (4.36, 8.21, 122.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 355 (4.78, 8.21, 122.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 359 (1.95, 8.07, 122.58 ppm): 45 chemical-shift based assignments, quality = 0.695, support = 3.16, residual support = 41.2: O HB2 GLU- 75 - HN GLU- 75 3.11 +/- 0.48 57.739% * 95.6538% (0.70 10.0 3.16 41.27) = 99.726% kept HB VAL 73 - HN GLU- 75 6.86 +/- 0.75 7.010% * 1.9246% (0.26 1.0 1.06 0.15) = 0.244% kept HG3 PRO 116 - HN CYS 121 11.70 +/- 1.68 1.600% * 0.1055% (0.77 1.0 0.02 0.02) = 0.003% HB3 GLU- 109 - HN CYS 121 18.31 +/- 5.74 1.349% * 0.0899% (0.65 1.0 0.02 0.02) = 0.002% HB VAL 13 - HN VAL 122 24.19 +/- 9.56 2.557% * 0.0458% (0.33 1.0 0.02 0.02) = 0.002% HB2 PRO 116 - HN CYS 121 11.45 +/- 1.42 1.575% * 0.0713% (0.52 1.0 0.02 0.02) = 0.002% HB VAL 13 - HN CYS 121 24.62 +/- 9.11 1.095% * 0.1020% (0.74 1.0 0.02 0.02) = 0.002% HB3 LYS+ 55 - HN CYS 121 20.11 +/- 7.33 0.844% * 0.1166% (0.85 1.0 0.02 0.02) = 0.002% HG3 PRO 116 - HN VAL 122 11.30 +/- 1.82 1.833% * 0.0474% (0.35 1.0 0.02 0.02) = 0.002% HG2 PRO 112 - HN CYS 121 14.94 +/- 5.37 1.831% * 0.0462% (0.34 1.0 0.02 0.02) = 0.002% HB3 GLU- 109 - HN VAL 122 17.56 +/- 4.74 1.973% * 0.0404% (0.29 1.0 0.02 0.02) = 0.001% HB3 LYS+ 55 - HN VAL 122 19.28 +/- 7.94 1.189% * 0.0524% (0.38 1.0 0.02 0.02) = 0.001% HB2 PRO 116 - HN VAL 122 11.29 +/- 2.02 1.743% * 0.0321% (0.23 1.0 0.02 0.02) = 0.001% HG3 PRO 31 - HN CYS 121 23.76 +/- 9.12 0.412% * 0.1173% (0.85 1.0 0.02 0.02) = 0.001% HG2 PRO 112 - HN VAL 122 14.00 +/- 4.48 2.316% * 0.0208% (0.15 1.0 0.02 0.02) = 0.001% HB2 GLU- 10 - HN CYS 121 26.64 +/-11.05 0.627% * 0.0713% (0.52 1.0 0.02 0.02) = 0.001% HB2 PRO 35 - HN GLU- 75 18.39 +/- 1.23 0.340% * 0.1009% (0.73 1.0 0.02 0.02) = 0.001% HG3 PRO 31 - HN VAL 122 23.21 +/- 9.14 0.638% * 0.0527% (0.38 1.0 0.02 0.02) = 0.001% HB2 PRO 35 - HN CYS 121 27.64 +/-11.33 0.292% * 0.1112% (0.81 1.0 0.02 0.02) = 0.001% HB2 LEU 23 - HN CYS 121 21.42 +/- 6.31 1.760% * 0.0181% (0.13 1.0 0.02 0.02) = 0.001% HB3 LYS+ 55 - HN GLU- 75 21.15 +/- 2.98 0.272% * 0.1057% (0.77 1.0 0.02 0.02) = 0.001% HB2 LEU 23 - HN VAL 122 20.46 +/- 6.78 3.338% * 0.0082% (0.06 1.0 0.02 0.02) = 0.000% HG3 PRO 116 - HN GLU- 75 25.05 +/- 5.95 0.225% * 0.0957% (0.70 1.0 0.02 0.02) = 0.000% HB2 GLU- 10 - HN VAL 122 26.18 +/-10.94 0.604% * 0.0321% (0.23 1.0 0.02 0.02) = 0.000% HB3 GLU- 56 - HN CYS 121 20.37 +/- 8.80 0.810% * 0.0233% (0.17 1.0 0.02 0.02) = 0.000% HG3 PRO 31 - HN GLU- 75 23.22 +/- 1.64 0.170% * 0.1064% (0.78 1.0 0.02 0.02) = 0.000% HB2 PRO 116 - HN GLU- 75 25.97 +/- 6.54 0.240% * 0.0647% (0.47 1.0 0.02 0.02) = 0.000% HB3 GLU- 109 - HN GLU- 75 25.31 +/- 4.84 0.188% * 0.0815% (0.59 1.0 0.02 0.02) = 0.000% HB ILE 29 - HN GLU- 75 16.23 +/- 1.01 0.473% * 0.0297% (0.22 1.0 0.02 0.02) = 0.000% HG3 PRO 104 - HN CYS 121 22.30 +/- 5.42 0.418% * 0.0327% (0.24 1.0 0.02 0.02) = 0.000% HB2 PRO 35 - HN VAL 122 27.75 +/-11.12 0.266% * 0.0500% (0.36 1.0 0.02 0.02) = 0.000% HB ILE 29 - HN CYS 121 22.07 +/- 7.07 0.404% * 0.0327% (0.24 1.0 0.02 0.02) = 0.000% HB3 GLU- 56 - HN VAL 122 19.66 +/- 9.23 1.107% * 0.0105% (0.08 1.0 0.02 0.02) = 0.000% HB2 GLU- 75 - HN CYS 121 31.43 +/- 8.12 0.107% * 0.1055% (0.77 1.0 0.02 0.02) = 0.000% HB2 GLU- 10 - HN GLU- 75 24.43 +/- 2.70 0.150% * 0.0647% (0.47 1.0 0.02 0.02) = 0.000% HB VAL 13 - HN GLU- 75 27.24 +/- 2.63 0.101% * 0.0925% (0.67 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 75 22.53 +/- 4.58 0.215% * 0.0419% (0.31 1.0 0.02 0.02) = 0.000% HB ILE 29 - HN VAL 122 21.34 +/- 7.45 0.607% * 0.0147% (0.11 1.0 0.02 0.02) = 0.000% HB2 GLU- 75 - HN VAL 122 31.01 +/- 7.98 0.125% * 0.0474% (0.35 1.0 0.02 0.02) = 0.000% HG3 PRO 104 - HN VAL 122 21.23 +/- 5.32 0.396% * 0.0147% (0.11 1.0 0.02 0.02) = 0.000% HB VAL 73 - HN CYS 121 28.81 +/- 6.62 0.138% * 0.0401% (0.29 1.0 0.02 0.02) = 0.000% HB2 LEU 23 - HN GLU- 75 18.35 +/- 1.48 0.335% * 0.0165% (0.12 1.0 0.02 0.02) = 0.000% HG3 PRO 104 - HN GLU- 75 22.87 +/- 3.01 0.181% * 0.0297% (0.22 1.0 0.02 0.02) = 0.000% HB3 GLU- 56 - HN GLU- 75 22.67 +/- 3.56 0.245% * 0.0211% (0.15 1.0 0.02 0.02) = 0.000% HB VAL 73 - HN VAL 122 28.26 +/- 6.48 0.159% * 0.0180% (0.13 1.0 0.02 0.02) = 0.000% Reference assignment not found: HB3 GLU- 75 - HN GLU- 75 Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 361 (8.08, 8.07, 122.58 ppm): 3 diagonal assignments: HN CYS 121 - HN CYS 121 (0.84) kept * HN GLU- 75 - HN GLU- 75 (0.78) kept HN VAL 122 - HN VAL 122 (0.17) kept Peak 365 (1.78, 8.17, 122.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 366 (1.17, 8.07, 122.54 ppm): 15 chemical-shift based assignments, quality = 0.711, support = 5.06, residual support = 39.9: HB2 LEU 74 - HN GLU- 75 4.03 +/- 0.61 54.820% * 95.3209% (0.71 5.07 40.06) = 99.710% kept QG2 THR 106 - HN CYS 121 18.02 +/- 6.11 11.146% * 0.4807% (0.91 0.02 0.02) = 0.102% kept HB2 LEU 43 - HN GLU- 75 8.86 +/- 0.88 6.187% * 0.4916% (0.93 0.02 0.02) = 0.058% HG3 PRO 59 - HN CYS 121 21.31 +/- 7.42 3.407% * 0.4527% (0.86 0.02 0.02) = 0.029% QB ALA 33 - HN CYS 121 21.36 +/-10.19 7.440% * 0.1840% (0.35 0.02 0.02) = 0.026% HG3 PRO 59 - HN VAL 122 20.70 +/- 8.06 3.733% * 0.2477% (0.47 0.02 0.02) = 0.018% QG2 THR 106 - HN VAL 122 17.42 +/- 5.40 3.465% * 0.2630% (0.50 0.02 0.02) = 0.017% QB ALA 33 - HN VAL 122 21.25 +/- 9.93 5.567% * 0.1007% (0.19 0.02 0.02) = 0.011% HG3 PRO 59 - HN GLU- 75 17.60 +/- 2.69 0.914% * 0.4538% (0.86 0.02 0.02) = 0.008% QG2 THR 106 - HN GLU- 75 19.53 +/- 3.29 0.764% * 0.4819% (0.91 0.02 0.02) = 0.007% HB2 LEU 43 - HN CYS 121 24.54 +/- 7.21 0.425% * 0.4904% (0.93 0.02 0.02) = 0.004% QB ALA 33 - HN GLU- 75 16.30 +/- 0.96 0.926% * 0.1845% (0.35 0.02 0.02) = 0.003% HB2 LEU 43 - HN VAL 122 24.08 +/- 7.48 0.503% * 0.2683% (0.51 0.02 0.02) = 0.003% HB2 LEU 74 - HN CYS 121 27.19 +/- 7.41 0.329% * 0.3747% (0.71 0.02 0.02) = 0.002% HB2 LEU 74 - HN VAL 122 26.68 +/- 7.51 0.374% * 0.2051% (0.39 0.02 0.02) = 0.001% Distance limit 4.36 A violated in 0 structures by 0.05 A, kept. Peak 367 (3.93, 8.07, 122.54 ppm): 12 chemical-shift based assignments, quality = 0.565, support = 5.21, residual support = 40.1: * O HA LEU 74 - HN GLU- 75 2.40 +/- 0.40 85.320% * 99.0732% (0.57 10.0 5.21 40.06) = 99.987% kept HB2 SER 77 - HN GLU- 75 6.57 +/- 0.71 7.075% * 0.0672% (0.38 1.0 0.02 0.02) = 0.006% HB THR 96 - HN GLU- 75 12.11 +/- 1.72 1.016% * 0.1576% (0.90 1.0 0.02 0.02) = 0.002% HB THR 96 - HN VAL 122 25.54 +/-10.37 1.693% * 0.0860% (0.49 1.0 0.02 0.02) = 0.002% HA1 GLY 114 - HN CYS 121 11.62 +/- 2.56 1.605% * 0.0793% (0.45 1.0 0.02 0.02) = 0.002% HA1 GLY 114 - HN VAL 122 10.58 +/- 2.05 2.321% * 0.0434% (0.25 1.0 0.02 0.02) = 0.001% HB THR 96 - HN CYS 121 26.26 +/-10.35 0.446% * 0.1572% (0.90 1.0 0.02 0.02) = 0.001% HA LEU 74 - HN CYS 121 28.03 +/- 7.83 0.108% * 0.0988% (0.56 1.0 0.02 0.02) = 0.000% HA1 GLY 114 - HN GLU- 75 25.97 +/- 5.68 0.109% * 0.0795% (0.45 1.0 0.02 0.02) = 0.000% HA LEU 74 - HN VAL 122 27.51 +/- 7.80 0.149% * 0.0541% (0.31 1.0 0.02 0.02) = 0.000% HB2 SER 77 - HN CYS 121 33.96 +/- 8.30 0.074% * 0.0670% (0.38 1.0 0.02 0.02) = 0.000% HB2 SER 77 - HN VAL 122 33.67 +/- 8.15 0.085% * 0.0367% (0.21 1.0 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.01 A, kept. Peak 368 (4.42, 8.07, 122.54 ppm): 30 chemical-shift based assignments, quality = 0.641, support = 0.0594, residual support = 0.02: HA PRO 116 - HN CYS 121 10.38 +/- 1.76 8.484% * 20.8479% (0.67 0.12 0.02) = 41.221% kept HA LYS+ 66 - HN GLU- 75 9.41 +/- 1.08 10.163% * 4.9843% (0.93 0.02 0.02) = 11.806% kept HA PRO 116 - HN VAL 122 9.97 +/- 2.16 10.564% * 1.9755% (0.37 0.02 0.02) = 4.864% kept HA LYS+ 111 - HN CYS 121 15.98 +/- 4.94 5.610% * 3.4151% (0.64 0.02 0.02) = 4.465% kept HA HIS+ 14 - HN CYS 121 23.43 +/- 9.49 3.988% * 4.5894% (0.86 0.02 0.02) = 4.266% kept HA PRO 86 - HN CYS 121 24.95 +/-11.94 4.345% * 3.9810% (0.74 0.02 0.02) = 4.031% kept HA HIS+ 14 - HN VAL 122 23.11 +/- 9.69 6.415% * 2.5113% (0.47 0.02 0.02) = 3.754% kept HA PRO 112 - HN CYS 121 15.05 +/- 4.10 3.978% * 3.2162% (0.60 0.02 0.02) = 2.982% kept HA PRO 86 - HN VAL 122 24.56 +/-11.76 4.609% * 2.1784% (0.41 0.02 0.02) = 2.340% kept HA THR 95 - HN GLU- 75 12.41 +/- 1.77 5.450% * 1.7002% (0.32 0.02 0.02) = 2.159% kept HB THR 24 - HN CYS 121 22.00 +/- 6.45 2.777% * 3.2162% (0.60 0.02 0.02) = 2.082% kept HA LYS+ 111 - HN VAL 122 15.13 +/- 3.91 4.364% * 1.8687% (0.35 0.02 0.02) = 1.901% kept HA PRO 112 - HN VAL 122 14.05 +/- 3.23 4.512% * 1.7599% (0.33 0.02 0.02) = 1.851% kept HB THR 24 - HN VAL 122 20.94 +/- 6.59 4.048% * 1.7599% (0.33 0.02 0.02) = 1.660% kept HA PRO 86 - HN GLU- 75 17.56 +/- 1.12 1.479% * 3.9911% (0.75 0.02 0.02) = 1.375% kept HA PRO 104 - HN CYS 121 22.18 +/- 5.76 1.944% * 2.2290% (0.42 0.02 0.02) = 1.010% kept HA LYS+ 66 - HN CYS 121 24.88 +/- 5.81 0.856% * 4.9717% (0.93 0.02 0.02) = 0.992% kept HA ASN 57 - HN CYS 121 21.27 +/- 8.12 2.734% * 1.5345% (0.29 0.02 0.02) = 0.978% kept HA PRO 116 - HN GLU- 75 27.15 +/- 6.40 0.824% * 3.6194% (0.68 0.02 0.02) = 0.695% kept HB THR 24 - HN GLU- 75 21.55 +/- 1.46 0.884% * 3.2244% (0.60 0.02 0.02) = 0.664% kept HA PRO 112 - HN GLU- 75 23.65 +/- 5.24 0.832% * 3.2244% (0.60 0.02 0.02) = 0.625% kept HA LYS+ 66 - HN VAL 122 24.33 +/- 6.14 0.967% * 2.7205% (0.51 0.02 0.02) = 0.613% kept HA ASN 57 - HN VAL 122 20.65 +/- 8.77 2.712% * 0.8397% (0.16 0.02 0.02) = 0.531% kept HA LYS+ 111 - HN GLU- 75 24.47 +/- 4.19 0.662% * 3.4238% (0.64 0.02 0.02) = 0.529% kept HA HIS+ 14 - HN GLU- 75 25.84 +/- 1.83 0.485% * 4.6011% (0.86 0.02 0.02) = 0.520% kept HA THR 95 - HN CYS 121 26.04 +/-10.53 1.190% * 1.6959% (0.32 0.02 0.02) = 0.470% kept HA PRO 104 - HN VAL 122 21.18 +/- 5.34 1.603% * 1.2197% (0.23 0.02 0.02) = 0.456% kept HA PRO 104 - HN GLU- 75 22.48 +/- 2.30 0.846% * 2.2346% (0.42 0.02 0.02) = 0.440% kept HA ASN 57 - HN GLU- 75 21.39 +/- 2.72 1.008% * 1.5384% (0.29 0.02 0.02) = 0.361% kept HA THR 95 - HN VAL 122 25.49 +/-10.54 1.666% * 0.9280% (0.17 0.02 0.02) = 0.360% kept Distance limit 4.14 A violated in 14 structures by 2.49 A, kept. Not enough support, support cutoff is 0.27 Peak unassigned. Peak 372 (0.87, 8.07, 122.54 ppm): 24 chemical-shift based assignments, quality = 0.206, support = 3.67, residual support = 13.0: QG2 VAL 40 - HN GLU- 75 2.98 +/- 0.53 67.568% * 80.9991% (0.21 3.68 13.03) = 99.473% kept QG1 VAL 80 - HN GLU- 75 7.93 +/- 0.89 4.512% * 1.0389% (0.49 0.02 0.02) = 0.085% QG2 VAL 125 - HN CYS 121 10.69 +/- 1.24 2.377% * 1.7086% (0.81 0.02 0.02) = 0.074% QG2 ILE 100 - HN CYS 121 19.38 +/- 5.84 2.005% * 1.7086% (0.81 0.02 0.02) = 0.062% QG2 VAL 125 - HN VAL 122 9.53 +/- 1.12 3.183% * 0.9349% (0.44 0.02 0.02) = 0.054% QG2 ILE 100 - HN GLU- 75 11.37 +/- 1.99 1.708% * 1.7129% (0.81 0.02 0.02) = 0.053% QD1 LEU 90 - HN CYS 121 22.17 +/-10.00 1.354% * 1.6452% (0.78 0.02 0.02) = 0.041% QG2 ILE 100 - HN VAL 122 18.77 +/- 5.85 1.990% * 0.9349% (0.44 0.02 0.02) = 0.034% QG2 VAL 125 - HN GLU- 75 26.56 +/- 9.02 0.587% * 1.7129% (0.81 0.02 0.02) = 0.018% QG2 VAL 87 - HN CYS 121 21.28 +/-10.16 1.762% * 0.4385% (0.21 0.02 0.02) = 0.014% QD1 LEU 90 - HN VAL 122 22.24 +/- 9.49 0.816% * 0.9003% (0.42 0.02 0.02) = 0.013% QD1 LEU 90 - HN GLU- 75 18.71 +/- 3.33 0.424% * 1.6494% (0.78 0.02 0.02) = 0.013% QG1 VAL 80 - HN CYS 121 22.01 +/- 7.96 0.530% * 1.0363% (0.49 0.02 0.02) = 0.010% QG1 VAL 47 - HN GLU- 75 11.20 +/- 1.06 1.551% * 0.3458% (0.16 0.02 0.02) = 0.010% QG2 VAL 87 - HN VAL 122 21.00 +/-10.07 2.207% * 0.2400% (0.11 0.02 0.02) = 0.010% QG2 VAL 13 - HN VAL 122 20.14 +/- 8.09 2.740% * 0.1663% (0.08 0.02 0.02) = 0.008% QG2 VAL 13 - HN CYS 121 20.50 +/- 7.74 1.492% * 0.3039% (0.14 0.02 0.02) = 0.008% QG1 VAL 80 - HN VAL 122 21.81 +/- 7.98 0.527% * 0.5671% (0.27 0.02 0.02) = 0.005% QG2 VAL 87 - HN GLU- 75 17.52 +/- 1.71 0.464% * 0.4396% (0.21 0.02 0.02) = 0.004% QG1 VAL 47 - HN CYS 121 18.49 +/- 5.23 0.554% * 0.3450% (0.16 0.02 0.02) = 0.003% QG1 VAL 47 - HN VAL 122 17.92 +/- 5.77 0.803% * 0.1888% (0.09 0.02 0.02) = 0.003% QG2 VAL 40 - HN CYS 121 23.37 +/- 6.84 0.277% * 0.4385% (0.21 0.02 0.02) = 0.002% QG2 VAL 40 - HN VAL 122 23.05 +/- 6.90 0.317% * 0.2400% (0.11 0.02 0.02) = 0.001% QG2 VAL 13 - HN GLU- 75 21.84 +/- 2.52 0.249% * 0.3047% (0.14 0.02 0.02) = 0.001% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 376 (1.37, 8.20, 122.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 377 (4.78, 8.20, 122.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 378 (4.36, 8.20, 122.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 379 (8.70, 8.71, 122.58 ppm): 1 diagonal assignment: * HN VAL 40 - HN VAL 40 (0.86) kept Peak 380 (2.47, 8.71, 122.58 ppm): 5 chemical-shift based assignments, quality = 0.52, support = 4.56, residual support = 59.9: * O HB VAL 40 - HN VAL 40 2.29 +/- 0.34 96.883% * 99.5997% (0.52 10.0 4.56 59.93) = 99.996% kept HG3 GLU- 45 - HN VAL 40 9.18 +/- 0.62 1.811% * 0.1581% (0.83 1.0 0.02 0.02) = 0.003% HG3 PRO 35 - HN VAL 40 12.13 +/- 1.16 1.016% * 0.0778% (0.41 1.0 0.02 0.02) = 0.001% HG2 PRO 112 - HN VAL 40 22.78 +/- 5.15 0.191% * 0.0865% (0.45 1.0 0.02 0.02) = 0.000% HG3 MET 118 - HN VAL 40 28.63 +/- 7.13 0.099% * 0.0778% (0.41 1.0 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 381 (0.88, 8.71, 122.58 ppm): 9 chemical-shift based assignments, quality = 0.47, support = 4.41, residual support = 55.2: * QG2 VAL 40 - HN VAL 40 2.54 +/- 0.40 66.271% * 78.8677% (0.44 4.74 59.93) = 92.097% kept QG1 VAL 80 - HN VAL 40 4.16 +/- 0.87 24.110% * 18.4935% (0.79 0.62 0.02) = 7.857% kept QD1 LEU 67 - HN VAL 40 6.73 +/- 1.44 6.575% * 0.2293% (0.31 0.02 0.02) = 0.027% QG2 ILE 100 - HN VAL 40 13.14 +/- 1.67 0.713% * 0.4506% (0.60 0.02 0.02) = 0.006% QG1 VAL 47 - HN VAL 40 10.26 +/- 0.55 1.141% * 0.2788% (0.37 0.02 0.02) = 0.006% QG2 VAL 87 - HN VAL 40 16.28 +/- 1.80 0.411% * 0.3331% (0.44 0.02 0.02) = 0.002% QG2 VAL 125 - HN VAL 40 26.01 +/- 9.07 0.182% * 0.7412% (0.99 0.02 0.02) = 0.002% QD1 LEU 90 - HN VAL 40 16.60 +/- 3.31 0.317% * 0.4206% (0.56 0.02 0.02) = 0.002% HG3 LYS+ 117 - HN VAL 40 24.66 +/- 7.80 0.280% * 0.1852% (0.25 0.02 0.02) = 0.001% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 382 (4.73, 8.71, 122.58 ppm): 6 chemical-shift based assignments, quality = 0.56, support = 2.68, residual support = 7.4: * O HA THR 39 - HN VAL 40 2.79 +/- 0.24 96.520% * 99.5719% (0.56 10.0 2.68 7.40) = 99.997% kept HA LYS+ 20 - HN VAL 40 14.13 +/- 0.59 0.792% * 0.1624% (0.91 1.0 0.02 0.02) = 0.001% HA VAL 99 - HN VAL 40 12.63 +/- 1.38 1.241% * 0.0489% (0.27 1.0 0.02 0.02) = 0.001% HA THR 61 - HN VAL 40 15.99 +/- 1.55 0.600% * 0.0723% (0.41 1.0 0.02 0.02) = 0.000% HA2 GLY 30 - HN VAL 40 18.95 +/- 1.73 0.370% * 0.1138% (0.64 1.0 0.02 0.02) = 0.000% HA GLN 16 - HN VAL 40 17.69 +/- 1.38 0.476% * 0.0308% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 383 (3.43, 8.71, 122.58 ppm): 4 chemical-shift based assignments, quality = 0.196, support = 4.54, residual support = 59.7: * O HA VAL 40 - HN VAL 40 2.81 +/- 0.05 85.784% * 97.2089% (0.20 10.0 4.56 59.93) = 99.684% kept HA VAL 80 - HN VAL 40 5.53 +/- 0.59 12.683% * 2.0397% (0.17 1.0 0.47 0.02) = 0.309% kept HA ILE 48 - HN VAL 40 14.65 +/- 0.63 0.617% * 0.4534% (0.91 1.0 0.02 0.02) = 0.003% HA VAL 62 - HN VAL 40 13.42 +/- 2.05 0.917% * 0.2979% (0.60 1.0 0.02 0.02) = 0.003% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 384 (8.16, 8.71, 122.58 ppm): 4 chemical-shift based assignments, quality = 0.988, support = 5.39, residual support = 37.1: * T HN SER 41 - HN VAL 40 2.60 +/- 0.15 93.319% * 97.6891% (0.99 10.00 5.40 37.20) = 99.855% kept HN SER 77 - HN VAL 40 6.74 +/- 0.62 5.954% * 2.2143% (0.68 1.00 0.66 0.61) = 0.144% kept HN GLN 16 - HN VAL 40 17.96 +/- 1.36 0.303% * 0.0816% (0.83 1.00 0.02 0.02) = 0.000% HN ALA 33 - HN VAL 40 15.87 +/- 0.67 0.424% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 385 (0.71, 8.71, 122.58 ppm): 14 chemical-shift based assignments, quality = 0.52, support = 4.54, residual support = 59.8: * QG1 VAL 40 - HN VAL 40 3.48 +/- 0.41 55.561% * 94.8341% (0.52 4.56 59.93) = 99.668% kept HG LEU 74 - HN VAL 40 6.37 +/- 1.15 11.070% * 0.7305% (0.91 0.02 38.50) = 0.153% kept HG3 LYS+ 44 - HN VAL 40 6.79 +/- 0.69 8.900% * 0.1566% (0.20 0.02 3.35) = 0.026% QD1 ILE 19 - HN VAL 40 7.69 +/- 0.95 6.225% * 0.2200% (0.27 0.02 0.02) = 0.026% QG2 THR 96 - HN VAL 40 11.88 +/- 1.66 1.871% * 0.7097% (0.89 0.02 0.02) = 0.025% QG1 VAL 65 - HN VAL 40 11.57 +/- 1.27 2.060% * 0.5746% (0.72 0.02 0.02) = 0.022% QD1 ILE 68 - HN VAL 40 10.91 +/- 1.18 2.130% * 0.3852% (0.48 0.02 0.02) = 0.016% QG2 VAL 65 - HN VAL 40 11.86 +/- 1.94 2.519% * 0.3253% (0.41 0.02 0.02) = 0.016% QG2 ILE 48 - HN VAL 40 13.12 +/- 0.54 1.128% * 0.6774% (0.85 0.02 0.02) = 0.014% QG2 ILE 101 - HN VAL 40 16.01 +/- 1.24 0.675% * 0.7210% (0.90 0.02 0.02) = 0.009% HG12 ILE 19 - HN VAL 40 10.38 +/- 1.11 2.488% * 0.1566% (0.20 0.02 0.02) = 0.007% QG2 ILE 68 - HN VAL 40 10.86 +/- 0.39 1.932% * 0.1762% (0.22 0.02 0.02) = 0.006% HG3 LYS+ 66 - HN VAL 40 11.45 +/- 1.31 2.168% * 0.1566% (0.20 0.02 0.02) = 0.006% QG2 VAL 94 - HN VAL 40 13.05 +/- 1.34 1.272% * 0.1762% (0.22 0.02 0.02) = 0.004% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 386 (4.95, 8.71, 122.58 ppm): 4 chemical-shift based assignments, quality = 0.78, support = 0.02, residual support = 0.02: HA HIS+ 98 - HN VAL 40 13.74 +/- 0.66 22.863% * 31.3940% (0.95 0.02 0.02) = 34.083% kept HA ALA 33 - HN VAL 40 13.84 +/- 0.82 23.033% * 27.1716% (0.83 0.02 0.02) = 29.719% kept HA MET 97 - HN VAL 40 11.05 +/- 0.80 43.846% * 10.0404% (0.31 0.02 0.02) = 20.905% kept HA ILE 101 - HN VAL 40 18.22 +/- 0.97 10.258% * 31.3940% (0.95 0.02 0.02) = 15.293% kept Distance limit 4.85 A violated in 20 structures by 5.33 A, eliminated. Peak unassigned. Peak 387 (8.25, 8.27, 122.56 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 388 (4.83, 8.27, 122.56 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 389 (4.74, 8.27, 122.56 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 391 (2.23, 8.43, 122.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 392 (1.55, 8.43, 122.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 393 (2.02, 8.43, 122.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 394 (1.40, 8.43, 122.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 395 (1.89, 8.43, 122.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 396 (0.82, 8.43, 122.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 400 (1.75, 8.48, 122.19 ppm): 9 chemical-shift based assignments, quality = 0.727, support = 0.02, residual support = 0.0929: HD3 PRO 59 - HN LYS+ 113 13.35 +/- 7.37 22.084% * 17.3199% (0.88 0.02 0.25) = 31.144% kept HB2 LYS+ 117 - HN LYS+ 113 11.62 +/- 1.20 16.043% * 14.5960% (0.74 0.02 0.02) = 19.066% kept HB2 LEU 17 - HN LYS+ 113 18.08 +/- 6.35 10.395% * 17.3199% (0.88 0.02 0.02) = 14.660% kept HB3 LEU 23 - HN LYS+ 113 14.76 +/- 5.22 11.331% * 13.9925% (0.71 0.02 0.02) = 12.910% kept HB3 GLU- 18 - HN LYS+ 113 21.33 +/- 8.13 10.210% * 7.8344% (0.40 0.02 0.02) = 6.513% kept HB ILE 48 - HN LYS+ 113 17.00 +/- 6.28 6.536% * 11.3044% (0.58 0.02 0.02) = 6.016% kept HG3 ARG+ 53 - HN LYS+ 113 15.70 +/- 6.75 13.882% * 3.8904% (0.20 0.02 0.02) = 4.397% kept HB2 ARG+ 84 - HN LYS+ 113 24.17 +/- 7.68 5.407% * 6.5584% (0.33 0.02 0.02) = 2.888% kept HG2 ARG+ 84 - HN LYS+ 113 25.59 +/- 7.63 4.112% * 7.1840% (0.37 0.02 0.02) = 2.406% kept Distance limit 4.08 A violated in 17 structures by 3.68 A, eliminated. Peak unassigned. Peak 401 (4.40, 8.48, 122.19 ppm): 14 chemical-shift based assignments, quality = 0.823, support = 1.62, residual support = 4.33: * O HA PRO 112 - HN LYS+ 113 2.65 +/- 0.37 78.411% * 98.9402% (0.82 10.0 1.62 4.33) = 99.976% kept HA ASN 57 - HN LYS+ 113 14.66 +/- 7.54 3.884% * 0.1295% (0.87 1.0 0.02 0.02) = 0.006% HA PRO 116 - HN LYS+ 113 9.63 +/- 1.22 3.074% * 0.1146% (0.77 1.0 0.02 0.02) = 0.005% HA PRO 104 - HN LYS+ 113 12.94 +/- 4.75 2.440% * 0.1319% (0.89 1.0 0.02 0.02) = 0.004% HA HIS+ 14 - HN LYS+ 113 20.84 +/- 8.04 1.963% * 0.0855% (0.58 1.0 0.02 0.02) = 0.002% HA TRP 51 - HN LYS+ 113 14.51 +/- 6.08 3.843% * 0.0262% (0.18 1.0 0.02 0.02) = 0.001% HA SER 27 - HN LYS+ 113 16.75 +/- 5.79 1.862% * 0.0451% (0.30 1.0 0.02 0.02) = 0.001% HA THR 95 - HN LYS+ 113 22.23 +/- 6.89 0.606% * 0.1310% (0.88 1.0 0.02 0.02) = 0.001% HA SER 88 - HN LYS+ 113 25.03 +/- 8.68 0.712% * 0.0908% (0.61 1.0 0.02 0.02) = 0.001% HA ALA 91 - HN LYS+ 113 26.65 +/- 9.03 0.725% * 0.0748% (0.50 1.0 0.02 0.02) = 0.001% HA PRO 86 - HN LYS+ 113 23.13 +/- 7.42 0.385% * 0.1058% (0.71 1.0 0.02 0.02) = 0.001% HA LYS+ 60 - HN LYS+ 113 16.41 +/- 7.37 1.112% * 0.0294% (0.20 1.0 0.02 0.02) = 0.000% HA LYS+ 66 - HN LYS+ 113 18.10 +/- 5.73 0.599% * 0.0543% (0.37 1.0 0.02 0.02) = 0.000% HA ALA 37 - HN LYS+ 113 26.49 +/- 8.21 0.383% * 0.0408% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.01 A, kept. Peak 402 (2.27, 8.48, 122.19 ppm): 12 chemical-shift based assignments, quality = 0.831, support = 2.72, residual support = 4.33: * O HB3 PRO 112 - HN LYS+ 113 3.43 +/- 0.81 53.144% * 83.1104% (0.83 10.0 2.61 4.33) = 91.018% kept HG2 PRO 112 - HN LYS+ 113 4.71 +/- 0.80 26.588% * 16.3589% (0.87 1.0 3.76 4.33) = 8.963% kept HG3 GLU- 54 - HN LYS+ 113 15.58 +/- 6.77 4.522% * 0.0748% (0.74 1.0 0.02 0.02) = 0.007% HG3 GLU- 107 - HN LYS+ 113 13.66 +/- 3.78 2.505% * 0.0685% (0.68 1.0 0.02 0.02) = 0.004% HB3 LYS+ 117 - HN LYS+ 113 12.91 +/- 1.20 1.486% * 0.0888% (0.88 1.0 0.02 0.02) = 0.003% HB3 ASN 15 - HN LYS+ 113 20.94 +/- 7.98 4.737% * 0.0276% (0.28 1.0 0.02 0.02) = 0.003% HG3 GLN 16 - HN LYS+ 113 17.50 +/- 6.60 3.596% * 0.0157% (0.16 1.0 0.02 0.02) = 0.001% HG3 GLU- 10 - HN LYS+ 113 22.88 +/- 9.80 2.070% * 0.0177% (0.18 1.0 0.02 0.02) = 0.001% HB VAL 80 - HN LYS+ 113 23.02 +/- 6.75 0.344% * 0.0896% (0.89 1.0 0.02 0.02) = 0.001% HB2 LYS+ 44 - HN LYS+ 113 19.50 +/- 5.82 0.458% * 0.0471% (0.47 1.0 0.02 0.02) = 0.000% HG3 GLU- 75 - HN LYS+ 113 26.56 +/- 5.86 0.150% * 0.0888% (0.88 1.0 0.02 0.02) = 0.000% HB3 GLU- 45 - HN LYS+ 113 20.25 +/- 5.80 0.400% * 0.0121% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 404 (4.79, 8.45, 122.40 ppm): 4 chemical-shift based assignments, quality = 0.209, support = 0.02, residual support = 0.02: HA LEU 23 - HN LYS+ 113 14.12 +/- 5.38 47.740% * 36.8188% (0.24 0.02 0.02) = 60.101% kept HA ASN 15 - HN LYS+ 113 20.07 +/- 7.84 22.241% * 28.5156% (0.19 0.02 0.02) = 21.685% kept HA GLU- 18 - HN LYS+ 113 20.09 +/- 8.06 22.862% * 18.1219% (0.12 0.02 0.02) = 14.166% kept HB THR 39 - HN LYS+ 113 24.93 +/- 6.31 7.157% * 16.5437% (0.11 0.02 0.02) = 4.048% kept Distance limit 4.45 A violated in 17 structures by 6.72 A, eliminated. Peak unassigned. Peak 407 (4.30, 8.45, 122.40 ppm): 13 chemical-shift based assignments, quality = 0.228, support = 0.332, residual support = 0.0748: HA CYS 121 - HN LYS+ 113 13.93 +/- 3.04 6.554% * 48.0970% (0.26 0.53 0.16) = 36.405% kept HA THR 106 - HN LYS+ 113 12.51 +/- 3.24 13.719% * 22.1041% (0.25 0.25 0.02) = 35.024% kept HA VAL 122 - HN LYS+ 113 12.70 +/- 2.74 9.846% * 13.2781% (0.14 0.27 0.02) = 15.100% kept HA ILE 29 - HN LYS+ 113 16.14 +/- 5.22 5.579% * 6.6879% (0.21 0.09 0.02) = 4.309% kept HA GLU- 56 - HN LYS+ 113 14.63 +/- 7.51 14.564% * 1.7811% (0.04 0.13 0.02) = 2.996% kept HB3 CYS 121 - HN LYS+ 113 13.04 +/- 3.39 9.702% * 1.5395% (0.22 0.02 0.16) = 1.725% kept HA ASP- 36 - HN LYS+ 113 25.32 +/- 9.12 6.959% * 2.0100% (0.29 0.02 0.02) = 1.615% kept HA LEU 90 - HN LYS+ 113 24.81 +/- 9.30 7.211% * 1.1405% (0.17 0.02 0.02) = 0.950% kept HA PRO 52 - HN LYS+ 113 14.87 +/- 6.66 13.668% * 0.5601% (0.08 0.02 0.02) = 0.884% kept HA VAL 94 - HN LYS+ 113 21.84 +/- 7.57 5.033% * 0.6218% (0.09 0.02 0.02) = 0.361% kept HA ALA 93 - HN LYS+ 113 24.14 +/- 8.00 2.897% * 1.0598% (0.15 0.02 0.02) = 0.355% kept HA SER 85 - HN LYS+ 113 23.44 +/- 7.58 2.276% * 0.5601% (0.08 0.02 0.02) = 0.147% kept HA ARG+ 84 - HN LYS+ 113 22.93 +/- 6.94 1.991% * 0.5601% (0.08 0.02 0.02) = 0.129% kept Distance limit 4.04 A violated in 13 structures by 2.84 A, kept. Not enough total support, support cutoff is 0.54 Peak unassigned. Peak 408 (4.25, 8.43, 122.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 409 (8.42, 8.43, 122.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 412 (7.81, 7.81, 122.18 ppm): 1 diagonal assignment: * HN LYS+ 55 - HN LYS+ 55 (0.99) kept Peak 413 (1.76, 7.81, 122.18 ppm): 11 chemical-shift based assignments, quality = 0.669, support = 2.1, residual support = 0.887: HD3 PRO 59 - HN LYS+ 55 7.30 +/- 2.03 19.131% * 55.2020% (0.99 1.94 0.69) = 46.241% kept HG3 ARG+ 53 - HN LYS+ 55 4.36 +/- 0.66 40.217% * 24.0421% (0.31 2.73 1.33) = 42.338% kept HB2 LYS+ 117 - HN LYS+ 55 17.15 +/- 8.71 14.065% * 10.0837% (0.72 0.49 0.02) = 6.210% kept HB3 LEU 23 - HN LYS+ 55 8.03 +/- 1.84 13.291% * 8.7151% (0.68 0.44 0.02) = 5.072% kept HB2 LEU 17 - HN LYS+ 55 13.06 +/- 2.36 1.999% * 0.5406% (0.94 0.02 0.02) = 0.047% HB ILE 48 - HN LYS+ 55 10.98 +/- 1.64 3.165% * 0.3007% (0.52 0.02 0.02) = 0.042% HG3 LYS+ 63 - HN LYS+ 55 15.50 +/- 3.86 5.038% * 0.1131% (0.20 0.02 0.02) = 0.025% HB3 GLU- 18 - HN LYS+ 55 18.34 +/- 2.00 0.668% * 0.3236% (0.56 0.02 0.02) = 0.009% HG2 PRO 31 - HN LYS+ 55 13.74 +/- 3.26 1.889% * 0.1001% (0.17 0.02 0.02) = 0.008% HB2 ARG+ 84 - HN LYS+ 55 22.54 +/- 2.04 0.299% * 0.2782% (0.48 0.02 0.02) = 0.004% HG2 ARG+ 84 - HN LYS+ 55 24.00 +/- 1.69 0.237% * 0.3007% (0.52 0.02 0.02) = 0.003% Reference assignment not found: HB3 LYS+ 55 - HN LYS+ 55 Distance limit 3.65 A violated in 0 structures by 0.33 A, kept. Peak 414 (9.07, 7.81, 122.18 ppm): 2 chemical-shift based assignments, quality = 0.96, support = 3.93, residual support = 14.8: * T HN GLU- 54 - HN LYS+ 55 2.53 +/- 0.37 98.933% * 99.9072% (0.96 10.00 3.93 14.79) = 99.999% kept HN LYS+ 66 - HN LYS+ 55 13.88 +/- 2.59 1.067% * 0.0928% (0.89 1.00 0.02 0.02) = 0.001% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 415 (1.93, 7.81, 122.18 ppm): 15 chemical-shift based assignments, quality = 0.603, support = 4.39, residual support = 17.2: O HB3 LYS+ 55 - HN LYS+ 55 2.91 +/- 0.46 56.861% * 97.2664% (0.60 10.0 4.40 17.28) = 99.725% kept HB2 PRO 112 - HN LYS+ 55 13.29 +/- 6.95 7.825% * 1.5966% (0.39 1.0 0.51 0.02) = 0.225% kept HG2 PRO 112 - HN LYS+ 55 12.73 +/- 6.73 13.443% * 0.0559% (0.35 1.0 0.02 0.02) = 0.014% HB ILE 29 - HN LYS+ 55 10.56 +/- 1.61 3.621% * 0.1438% (0.89 1.0 0.02 0.02) = 0.009% HB2 LEU 23 - HN LYS+ 55 7.82 +/- 1.80 4.116% * 0.1164% (0.72 1.0 0.02 0.02) = 0.009% HB2 PRO 116 - HN LYS+ 55 17.10 +/- 7.48 1.531% * 0.1589% (0.99 1.0 0.02 0.02) = 0.004% HB3 GLN 102 - HN LYS+ 55 12.92 +/- 3.51 3.600% * 0.0446% (0.28 1.0 0.02 0.02) = 0.003% HB2 GLU- 10 - HN LYS+ 55 17.88 +/- 5.13 0.862% * 0.1589% (0.99 1.0 0.02 0.02) = 0.002% HG3 PRO 31 - HN LYS+ 55 13.61 +/- 3.05 1.225% * 0.0908% (0.56 1.0 0.02 0.02) = 0.002% HB VAL 13 - HN LYS+ 55 16.35 +/- 4.97 2.626% * 0.0400% (0.25 1.0 0.02 0.02) = 0.002% HD3 LYS+ 63 - HN LYS+ 55 16.69 +/- 3.71 1.273% * 0.0719% (0.45 1.0 0.02 0.02) = 0.002% HG3 PRO 116 - HN LYS+ 55 15.89 +/- 7.43 1.890% * 0.0446% (0.28 1.0 0.02 0.02) = 0.002% HB3 GLU- 109 - HN LYS+ 55 15.89 +/- 3.79 0.779% * 0.0281% (0.17 1.0 0.02 0.02) = 0.000% HB2 GLU- 75 - HN LYS+ 55 24.65 +/- 2.75 0.114% * 0.1284% (0.80 1.0 0.02 0.02) = 0.000% HB2 PRO 35 - HN LYS+ 55 21.86 +/- 2.37 0.233% * 0.0547% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 416 (4.50, 7.81, 122.18 ppm): 7 chemical-shift based assignments, quality = 0.918, support = 4.4, residual support = 17.3: * O HA LYS+ 55 - HN LYS+ 55 2.77 +/- 0.23 95.536% * 99.5976% (0.92 10.0 4.40 17.28) = 99.998% kept HA CYS 123 - HN LYS+ 55 20.82 +/- 8.91 1.242% * 0.0864% (0.80 1.0 0.02 0.02) = 0.001% HB THR 46 - HN LYS+ 55 14.83 +/- 1.88 0.703% * 0.0698% (0.64 1.0 0.02 0.02) = 0.001% HA MET 126 - HN LYS+ 55 25.06 +/- 9.81 1.479% * 0.0189% (0.17 1.0 0.02 0.02) = 0.000% HA LYS+ 32 - HN LYS+ 55 15.57 +/- 3.23 0.809% * 0.0333% (0.31 1.0 0.02 0.02) = 0.000% HB THR 79 - HN LYS+ 55 25.42 +/- 1.84 0.129% * 0.1077% (0.99 1.0 0.02 0.02) = 0.000% HA SER 77 - HN LYS+ 55 27.42 +/- 2.23 0.103% * 0.0864% (0.80 1.0 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 417 (4.23, 7.81, 122.18 ppm): 14 chemical-shift based assignments, quality = 0.891, support = 3.2, residual support = 14.8: * O HA GLU- 54 - HN LYS+ 55 3.41 +/- 0.12 70.941% * 95.8154% (0.89 10.0 3.20 14.79) = 99.715% kept HA PRO 59 - HN LYS+ 55 9.01 +/- 1.48 5.266% * 3.3826% (0.64 1.0 0.98 0.69) = 0.261% kept HA SER 49 - HN LYS+ 55 9.86 +/- 1.24 3.982% * 0.1068% (1.00 1.0 0.02 0.02) = 0.006% HA GLU- 109 - HN LYS+ 55 14.58 +/- 3.97 2.398% * 0.1011% (0.94 1.0 0.02 0.02) = 0.004% HA GLU- 10 - HN LYS+ 55 17.75 +/- 4.89 2.470% * 0.0958% (0.89 1.0 0.02 0.02) = 0.003% HA ASN 119 - HN LYS+ 55 19.47 +/- 8.12 6.785% * 0.0330% (0.31 1.0 0.02 0.02) = 0.003% HA LYS+ 108 - HN LYS+ 55 15.43 +/- 4.08 1.473% * 0.0958% (0.89 1.0 0.02 0.02) = 0.002% HB3 SER 49 - HN LYS+ 55 11.86 +/- 1.04 1.909% * 0.0502% (0.47 1.0 0.02 0.02) = 0.001% HA GLU- 12 - HN LYS+ 55 16.95 +/- 3.16 0.853% * 0.0734% (0.68 1.0 0.02 0.02) = 0.001% HA GLU- 107 - HN LYS+ 55 15.28 +/- 4.62 1.790% * 0.0330% (0.31 1.0 0.02 0.02) = 0.001% HA ALA 42 - HN LYS+ 55 17.91 +/- 1.76 0.555% * 0.1059% (0.99 1.0 0.02 0.02) = 0.001% HA ALA 11 - HN LYS+ 55 16.92 +/- 4.07 1.156% * 0.0439% (0.41 1.0 0.02 0.02) = 0.001% HA ASN 76 - HN LYS+ 55 23.28 +/- 2.06 0.246% * 0.0364% (0.34 1.0 0.02 0.02) = 0.000% HA ASP- 82 - HN LYS+ 55 25.81 +/- 1.67 0.175% * 0.0266% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 418 (2.19, 7.81, 122.18 ppm): 12 chemical-shift based assignments, quality = 0.312, support = 0.544, residual support = 0.273: HA1 GLY 58 - HN LYS+ 55 5.30 +/- 1.57 38.378% * 53.2298% (0.22 0.63 0.32) = 85.690% kept HG2 PRO 112 - HN LYS+ 55 12.73 +/- 6.73 21.810% * 7.4855% (0.98 0.02 0.02) = 6.848% kept HG2 MET 126 - HN LYS+ 55 25.69 +/-10.86 10.407% * 6.9943% (0.92 0.02 0.02) = 3.053% kept HG2 GLN 102 - HN LYS+ 55 12.96 +/- 3.11 7.112% * 4.9015% (0.64 0.02 0.02) = 1.462% kept HB VAL 99 - HN LYS+ 55 11.30 +/- 1.67 3.962% * 6.7952% (0.89 0.02 0.02) = 1.129% kept HG3 MET 126 - HN LYS+ 55 26.10 +/-10.79 7.796% * 2.3386% (0.31 0.02 0.02) = 0.765% kept HB3 PRO 104 - HN LYS+ 55 15.97 +/- 4.32 1.715% * 6.5724% (0.86 0.02 0.02) = 0.473% kept HB2 GLU- 50 - HN LYS+ 55 10.74 +/- 0.96 4.706% * 1.1691% (0.15 0.02 0.02) = 0.231% kept HG2 PRO 104 - HN LYS+ 55 15.74 +/- 4.06 1.772% * 1.6869% (0.22 0.02 0.02) = 0.125% kept HG3 MET 97 - HN LYS+ 55 15.84 +/- 2.05 1.503% * 1.6869% (0.22 0.02 0.02) = 0.106% kept HB2 ASP- 82 - HN LYS+ 55 24.46 +/- 1.68 0.358% * 5.2046% (0.68 0.02 0.02) = 0.078% HB3 GLU- 75 - HN LYS+ 55 24.31 +/- 2.74 0.482% * 1.9353% (0.25 0.02 0.02) = 0.039% Reference assignment not found: HB2 PRO 52 - HN LYS+ 55 Distance limit 4.44 A violated in 0 structures by 0.25 A, kept. Peak 419 (1.28, 7.81, 122.18 ppm): 6 chemical-shift based assignments, quality = 0.76, support = 4.4, residual support = 17.3: O HB2 LYS+ 55 - HN LYS+ 55 3.24 +/- 0.60 89.368% * 99.4769% (0.76 10.0 4.40 17.28) = 99.989% kept HG13 ILE 101 - HN LYS+ 55 12.00 +/- 1.72 2.799% * 0.1299% (0.99 1.0 0.02 0.02) = 0.004% HG2 LYS+ 32 - HN LYS+ 55 13.33 +/- 2.89 3.612% * 0.0894% (0.68 1.0 0.02 0.02) = 0.004% QB ALA 103 - HN LYS+ 55 13.22 +/- 3.14 3.407% * 0.0634% (0.48 1.0 0.02 0.02) = 0.002% HB3 LEU 74 - HN LYS+ 55 19.38 +/- 1.94 0.593% * 0.1129% (0.86 1.0 0.02 0.02) = 0.001% HG2 LYS+ 81 - HN LYS+ 55 26.48 +/- 2.07 0.221% * 0.1276% (0.98 1.0 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 420 (1.60, 7.81, 122.18 ppm): 11 chemical-shift based assignments, quality = 0.92, support = 2.15, residual support = 6.24: HB3 PRO 52 - HN LYS+ 55 3.81 +/- 0.69 62.708% * 78.0778% (0.92 2.22 6.52) = 95.755% kept HD3 LYS+ 32 - HN LYS+ 55 13.43 +/- 3.22 10.805% * 19.4914% (0.99 0.52 0.02) = 4.119% kept HG2 LYS+ 110 - HN LYS+ 55 15.75 +/- 4.75 2.954% * 0.6106% (0.80 0.02 0.02) = 0.035% HB3 LYS+ 32 - HN LYS+ 55 14.42 +/- 3.08 3.021% * 0.5828% (0.76 0.02 0.02) = 0.034% HG LEU 23 - HN LYS+ 55 8.15 +/- 1.48 9.554% * 0.1177% (0.15 0.02 0.02) = 0.022% HB VAL 122 - HN LYS+ 55 18.30 +/- 8.69 4.136% * 0.1698% (0.22 0.02 0.02) = 0.014% HG12 ILE 101 - HN LYS+ 55 12.41 +/- 1.90 2.693% * 0.1509% (0.20 0.02 0.02) = 0.008% HB ILE 19 - HN LYS+ 55 14.66 +/- 1.57 1.815% * 0.1177% (0.15 0.02 0.02) = 0.004% HG LEU 43 - HN LYS+ 55 16.96 +/- 2.01 1.202% * 0.1698% (0.22 0.02 0.02) = 0.004% HB ILE 68 - HN LYS+ 55 18.09 +/- 2.15 0.861% * 0.1698% (0.22 0.02 0.02) = 0.003% HG3 LYS+ 78 - HN LYS+ 55 26.67 +/- 2.40 0.252% * 0.3419% (0.45 0.02 0.02) = 0.002% Distance limit 4.34 A violated in 0 structures by 0.04 A, kept. Peak 421 (8.59, 8.60, 122.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 422 (8.44, 8.60, 122.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 423 (3.93, 8.07, 122.17 ppm): 4 chemical-shift based assignments, quality = 0.216, support = 5.21, residual support = 40.1: O HA LEU 74 - HN GLU- 75 2.40 +/- 0.40 91.231% * 99.7342% (0.22 10.0 5.21 40.06) = 99.994% kept HB2 SER 77 - HN GLU- 75 6.57 +/- 0.71 7.567% * 0.0495% (0.11 1.0 0.02 0.02) = 0.004% HB THR 96 - HN GLU- 75 12.11 +/- 1.72 1.086% * 0.1340% (0.29 1.0 0.02 0.02) = 0.002% HA1 GLY 114 - HN GLU- 75 25.97 +/- 5.68 0.116% * 0.0822% (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 424 (1.95, 8.07, 122.17 ppm): 14 chemical-shift based assignments, quality = 0.262, support = 3.15, residual support = 41.1: O HB2 GLU- 75 - HN GLU- 75 3.11 +/- 0.48 85.479% * 96.5729% (0.26 10.0 3.16 41.27) = 99.682% kept HB VAL 73 - HN GLU- 75 6.86 +/- 0.75 10.368% * 2.5145% (0.13 1.0 1.06 0.15) = 0.315% kept HB2 PRO 35 - HN GLU- 75 18.39 +/- 1.23 0.507% * 0.1133% (0.31 1.0 0.02 0.02) = 0.001% HB3 LYS+ 55 - HN GLU- 75 21.15 +/- 2.98 0.405% * 0.1116% (0.30 1.0 0.02 0.02) = 0.001% HG3 PRO 116 - HN GLU- 75 25.05 +/- 5.95 0.332% * 0.1094% (0.30 1.0 0.02 0.02) = 0.000% HG3 PRO 31 - HN GLU- 75 23.22 +/- 1.64 0.252% * 0.1133% (0.31 1.0 0.02 0.02) = 0.000% HB3 GLU- 109 - HN GLU- 75 25.31 +/- 4.84 0.278% * 0.0966% (0.26 1.0 0.02 0.02) = 0.000% HB2 PRO 116 - HN GLU- 75 25.97 +/- 6.54 0.354% * 0.0608% (0.17 1.0 0.02 0.02) = 0.000% HB ILE 29 - HN GLU- 75 16.23 +/- 1.01 0.702% * 0.0257% (0.07 1.0 0.02 0.02) = 0.000% HB VAL 13 - HN GLU- 75 27.24 +/- 2.63 0.150% * 0.1067% (0.29 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 75 22.53 +/- 4.58 0.319% * 0.0461% (0.13 1.0 0.02 0.02) = 0.000% HB2 GLU- 10 - HN GLU- 75 24.43 +/- 2.70 0.224% * 0.0608% (0.17 1.0 0.02 0.02) = 0.000% HG3 PRO 104 - HN GLU- 75 22.87 +/- 3.01 0.268% * 0.0394% (0.11 1.0 0.02 0.02) = 0.000% HB3 GLU- 56 - HN GLU- 75 22.67 +/- 3.56 0.364% * 0.0288% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 425 (4.42, 8.07, 122.17 ppm): 10 chemical-shift based assignments, quality = 0.265, support = 0.02, residual support = 0.02: HA LYS+ 66 - HN GLU- 75 9.41 +/- 1.08 44.152% * 15.3167% (0.31 0.02 0.02) = 60.223% kept HA THR 95 - HN GLU- 75 12.41 +/- 1.77 22.662% * 5.2247% (0.11 0.02 0.02) = 10.544% kept HA PRO 86 - HN GLU- 75 17.56 +/- 1.12 7.235% * 12.2647% (0.25 0.02 0.02) = 7.902% kept HA PRO 112 - HN GLU- 75 23.65 +/- 5.24 4.433% * 9.9085% (0.20 0.02 0.02) = 3.912% kept HB THR 24 - HN GLU- 75 21.55 +/- 1.46 4.168% * 9.9085% (0.20 0.02 0.02) = 3.678% kept HA PRO 116 - HN GLU- 75 27.15 +/- 6.40 3.470% * 11.1222% (0.23 0.02 0.02) = 3.437% kept HA LYS+ 111 - HN GLU- 75 24.47 +/- 4.19 3.616% * 10.5212% (0.22 0.02 0.02) = 3.388% kept HA HIS+ 14 - HN GLU- 75 25.84 +/- 1.83 2.229% * 14.1391% (0.29 0.02 0.02) = 2.807% kept HA PRO 104 - HN GLU- 75 22.48 +/- 2.30 3.816% * 6.8670% (0.14 0.02 0.02) = 2.334% kept HA ASN 57 - HN GLU- 75 21.39 +/- 2.72 4.219% * 4.7275% (0.10 0.02 0.02) = 1.776% kept Distance limit 4.72 A violated in 19 structures by 4.19 A, eliminated. Peak unassigned. Peak 426 (1.57, 8.07, 122.17 ppm): 10 chemical-shift based assignments, quality = 0.281, support = 0.02, residual support = 0.02: QB ALA 42 - HN GLU- 75 9.95 +/- 0.63 29.677% * 10.7480% (0.27 0.02 0.02) = 29.800% kept HD3 LYS+ 81 - HN GLU- 75 12.70 +/- 1.56 15.921% * 12.3632% (0.31 0.02 0.02) = 18.390% kept HB ILE 19 - HN GLU- 75 12.51 +/- 0.91 15.516% * 11.9578% (0.30 0.02 0.02) = 17.334% kept HG LEU 17 - HN GLU- 75 16.22 +/- 1.46 7.402% * 12.1453% (0.31 0.02 0.02) = 8.399% kept HG12 ILE 29 - HN GLU- 75 16.94 +/- 1.18 6.200% * 10.7480% (0.27 0.02 0.02) = 6.225% kept HG13 ILE 29 - HN GLU- 75 16.29 +/- 1.43 7.110% * 8.5112% (0.22 0.02 0.02) = 5.653% kept HD3 LYS+ 60 - HN GLU- 75 18.74 +/- 1.95 4.799% * 12.3632% (0.31 0.02 0.02) = 5.543% kept QG2 THR 24 - HN GLU- 75 17.54 +/- 1.16 5.617% * 7.0150% (0.18 0.02 0.02) = 3.681% kept HB3 LEU 90 - HN GLU- 75 21.80 +/- 3.34 3.590% * 9.9217% (0.25 0.02 0.02) = 3.328% kept HB3 LYS+ 32 - HN GLU- 75 19.40 +/- 1.58 4.169% * 4.2266% (0.11 0.02 0.02) = 1.646% kept Distance limit 4.83 A violated in 20 structures by 4.15 A, eliminated. Peak unassigned. Peak 427 (2.35, 8.07, 122.17 ppm): 7 chemical-shift based assignments, quality = 0.188, support = 0.02, residual support = 2.14: HB2 TYR 83 - HN GLU- 75 8.09 +/- 1.15 63.137% * 8.1818% (0.11 0.02 4.57) = 46.552% kept HB2 GLU- 64 - HN GLU- 75 16.64 +/- 2.27 11.147% * 22.6897% (0.30 0.02 0.02) = 22.792% kept HG3 GLU- 50 - HN GLU- 75 18.24 +/- 2.10 6.715% * 20.0348% (0.26 0.02 0.02) = 12.123% kept HG2 PRO 112 - HN GLU- 75 22.53 +/- 4.58 4.066% * 19.3771% (0.25 0.02 0.02) = 7.100% kept HG3 GLU- 56 - HN GLU- 75 22.94 +/- 3.25 3.450% * 20.0348% (0.26 0.02 0.02) = 6.228% kept HB3 GLU- 50 - HN GLU- 75 17.95 +/- 1.56 6.690% * 5.9810% (0.08 0.02 0.02) = 3.606% kept HB3 PRO 86 - HN GLU- 75 19.51 +/- 1.24 4.795% * 3.7009% (0.05 0.02 0.02) = 1.599% kept Distance limit 4.63 A violated in 19 structures by 3.40 A, eliminated. Peak unassigned. Peak 428 (8.08, 8.07, 122.17 ppm): 1 diagonal assignment: HN GLU- 75 - HN GLU- 75 (0.31) kept Peak 429 (0.87, 8.07, 122.17 ppm): 6 chemical-shift based assignments, quality = 0.229, support = 0.02, residual support = 0.02: QG2 ILE 100 - HN GLU- 75 11.37 +/- 1.99 25.097% * 29.6174% (0.31 0.02 0.02) = 48.975% kept QG1 VAL 80 - HN GLU- 75 7.93 +/- 0.89 56.970% * 8.2531% (0.09 0.02 0.02) = 30.980% kept QD1 LEU 90 - HN GLU- 75 18.71 +/- 3.33 5.579% * 29.4206% (0.31 0.02 0.02) = 10.815% kept QG2 VAL 125 - HN GLU- 75 26.56 +/- 9.02 4.792% * 18.0038% (0.19 0.02 0.02) = 5.684% kept QG2 VAL 13 - HN GLU- 75 21.84 +/- 2.52 3.458% * 10.1252% (0.11 0.02 0.02) = 2.307% kept HG2 LYS+ 117 - HN GLU- 75 26.09 +/- 7.06 4.104% * 4.5800% (0.05 0.02 0.02) = 1.238% kept Distance limit 4.69 A violated in 19 structures by 2.97 A, eliminated. Peak unassigned. Peak 430 (1.16, 8.07, 122.17 ppm): 6 chemical-shift based assignments, quality = 0.165, support = 5.07, residual support = 40.0: HB2 LEU 74 - HN GLU- 75 4.03 +/- 0.61 85.297% * 97.4313% (0.17 5.07 40.06) = 99.891% kept HB2 LEU 43 - HN GLU- 75 8.86 +/- 0.88 9.721% * 0.6738% (0.29 0.02 0.02) = 0.079% HG3 PRO 59 - HN GLU- 75 17.60 +/- 2.69 1.412% * 0.7299% (0.31 0.02 0.02) = 0.012% QG2 THR 106 - HN GLU- 75 19.53 +/- 3.29 1.244% * 0.6097% (0.26 0.02 0.02) = 0.009% QB ALA 33 - HN GLU- 75 16.30 +/- 0.96 1.459% * 0.4427% (0.19 0.02 0.02) = 0.008% HG3 LYS+ 32 - HN GLU- 75 19.42 +/- 1.64 0.868% * 0.1126% (0.05 0.02 0.02) = 0.001% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 432 (0.10, 7.32, 122.31 ppm): 1 chemical-shift based assignment, quality = 0.565, support = 6.35, residual support = 112.7: * QG2 VAL 47 - HN VAL 47 2.08 +/- 0.25 100.000% *100.0000% (0.57 6.35 112.65) = 100.000% kept Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 433 (2.14, 7.32, 122.31 ppm): 11 chemical-shift based assignments, quality = 0.687, support = 5.84, residual support = 111.6: * O HB VAL 47 - HN VAL 47 2.46 +/- 0.18 82.753% * 86.7410% (0.69 10.0 5.87 112.65) = 99.092% kept HG2 GLU- 45 - HN VAL 47 6.41 +/- 0.56 5.180% * 12.6150% (0.76 1.0 2.61 0.02) = 0.902% kept HB3 LEU 43 - HN VAL 47 5.44 +/- 0.42 8.340% * 0.0195% (0.15 1.0 0.02 0.62) = 0.002% HB2 ASP- 28 - HN VAL 47 13.31 +/- 1.12 0.594% * 0.1238% (0.98 1.0 0.02 0.02) = 0.001% HG2 PRO 112 - HN VAL 47 16.53 +/- 4.96 0.479% * 0.1160% (0.92 1.0 0.02 0.02) = 0.001% HB3 GLU- 75 - HN VAL 47 14.40 +/- 1.63 0.552% * 0.0942% (0.75 1.0 0.02 0.02) = 0.001% HB3 LYS+ 78 - HN VAL 47 14.99 +/- 1.18 0.409% * 0.1055% (0.83 1.0 0.02 0.02) = 0.001% HB2 GLU- 56 - HN VAL 47 13.29 +/- 2.78 0.869% * 0.0431% (0.34 1.0 0.02 0.02) = 0.001% HB VAL 105 - HN VAL 47 19.78 +/- 3.11 0.250% * 0.0715% (0.57 1.0 0.02 0.02) = 0.000% HG2 PRO 104 - HN VAL 47 19.32 +/- 4.16 0.356% * 0.0315% (0.25 1.0 0.02 0.02) = 0.000% HB VAL 87 - HN VAL 47 18.97 +/- 2.58 0.217% * 0.0390% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 434 (4.50, 7.32, 122.31 ppm): 7 chemical-shift based assignments, quality = 0.686, support = 3.69, residual support = 23.7: * HB THR 46 - HN VAL 47 3.45 +/- 0.43 88.864% * 97.0218% (0.69 3.70 23.68) = 99.934% kept HA LYS+ 55 - HN VAL 47 12.69 +/- 2.85 4.080% * 0.7228% (0.94 0.02 0.02) = 0.034% HB THR 79 - HN VAL 47 14.31 +/- 0.89 1.386% * 0.7573% (0.99 0.02 0.02) = 0.012% HA LYS+ 32 - HN VAL 47 12.18 +/- 1.75 3.308% * 0.2124% (0.28 0.02 0.02) = 0.008% HA SER 77 - HN VAL 47 16.19 +/- 0.95 0.946% * 0.5839% (0.76 0.02 0.02) = 0.006% HA CYS 123 - HN VAL 47 24.95 +/- 7.83 0.510% * 0.5839% (0.76 0.02 0.02) = 0.003% HA MET 126 - HN VAL 47 29.43 +/- 8.84 0.907% * 0.1179% (0.15 0.02 0.02) = 0.001% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 435 (7.78, 7.32, 122.31 ppm): 6 chemical-shift based assignments, quality = 0.834, support = 4.79, residual support = 23.7: * T HN THR 46 - HN VAL 47 2.63 +/- 0.15 97.812% * 99.7488% (0.83 10.00 4.79 23.68) = 99.999% kept HN VAL 87 - HN VAL 47 18.15 +/- 2.18 0.406% * 0.0956% (0.80 1.00 0.02 0.02) = 0.000% HN ALA 37 - HN VAL 47 12.65 +/- 0.73 0.935% * 0.0407% (0.34 1.00 0.02 0.02) = 0.000% HN ALA 93 - HN VAL 47 17.34 +/- 2.12 0.422% * 0.0332% (0.28 1.00 0.02 0.02) = 0.000% HN SER 124 - HN VAL 47 25.83 +/- 7.77 0.198% * 0.0448% (0.37 1.00 0.02 0.02) = 0.000% HN VAL 125 - HN VAL 47 26.25 +/- 8.40 0.227% * 0.0369% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 436 (0.89, 7.32, 122.31 ppm): 9 chemical-shift based assignments, quality = 0.722, support = 5.69, residual support = 109.2: * QG1 VAL 47 - HN VAL 47 3.68 +/- 0.04 58.388% * 88.0513% (0.73 5.85 112.65) = 96.890% kept QD1 LEU 67 - HN VAL 47 6.21 +/- 1.03 15.704% * 10.0579% (0.65 0.75 0.02) = 2.977% kept QG1 VAL 80 - HN VAL 47 7.80 +/- 1.02 7.164% * 0.4137% (1.00 0.02 0.02) = 0.056% QG2 VAL 40 - HN VAL 47 8.55 +/- 0.58 4.893% * 0.3320% (0.80 0.02 0.02) = 0.031% HG3 LYS+ 117 - HN VAL 47 19.55 +/- 7.16 3.778% * 0.2347% (0.57 0.02 0.02) = 0.017% QG2 ILE 100 - HN VAL 47 9.57 +/- 1.77 7.056% * 0.1153% (0.28 0.02 0.02) = 0.015% QG2 VAL 125 - HN VAL 47 21.89 +/- 7.45 0.930% * 0.3596% (0.87 0.02 0.02) = 0.006% QG2 VAL 87 - HN VAL 47 15.50 +/- 1.91 0.925% * 0.3320% (0.80 0.02 0.02) = 0.006% QD1 LEU 90 - HN VAL 47 15.81 +/- 3.15 1.163% * 0.1034% (0.25 0.02 0.02) = 0.002% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 437 (1.29, 7.32, 122.31 ppm): 7 chemical-shift based assignments, quality = 0.34, support = 5.28, residual support = 23.7: * QG2 THR 46 - HN VAL 47 2.51 +/- 0.52 90.038% * 95.8801% (0.34 5.29 23.68) = 99.931% kept HB2 LYS+ 55 - HN VAL 47 11.72 +/- 2.95 2.316% * 1.0609% (1.00 0.02 0.02) = 0.028% HB3 LEU 74 - HN VAL 47 9.97 +/- 0.91 2.225% * 0.4371% (0.41 0.02 0.02) = 0.011% HG2 LYS+ 32 - HN VAL 47 10.00 +/- 1.46 3.348% * 0.2651% (0.25 0.02 0.02) = 0.010% HG13 ILE 101 - HN VAL 47 13.07 +/- 1.07 1.041% * 0.7304% (0.69 0.02 0.02) = 0.009% QB ALA 103 - HN VAL 47 16.05 +/- 1.62 0.541% * 0.9815% (0.92 0.02 0.02) = 0.006% HG2 LYS+ 81 - HN VAL 47 16.23 +/- 1.23 0.490% * 0.6449% (0.61 0.02 0.02) = 0.004% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 438 (3.08, 7.32, 122.31 ppm): 2 chemical-shift based assignments, quality = 0.525, support = 5.47, residual support = 112.3: * O HA VAL 47 - HN VAL 47 2.74 +/- 0.03 90.106% * 97.1532% (0.53 10.0 5.48 112.65) = 99.679% kept HB3 TRP 51 - HN VAL 47 6.37 +/- 1.23 9.894% * 2.8468% (0.41 1.0 0.75 10.28) = 0.321% kept Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 439 (8.48, 8.48, 122.22 ppm): 1 diagonal assignment: * HN LYS+ 113 - HN LYS+ 113 (0.92) kept Peak 441 (4.78, 8.48, 122.22 ppm): 2 chemical-shift based assignments, quality = 0.721, support = 0.02, residual support = 0.02: HA ASN 15 - HN LYS+ 113 20.07 +/- 7.84 38.704% * 72.5341% (0.94 0.02 0.02) = 62.512% kept HA LEU 23 - HN LYS+ 113 14.12 +/- 5.38 61.296% * 27.4659% (0.36 0.02 0.02) = 37.488% kept Distance limit 3.86 A violated in 18 structures by 7.90 A, eliminated. Peak unassigned. Peak 443 (7.95, 7.96, 122.12 ppm): 1 diagonal assignment: * HN LYS+ 72 - HN LYS+ 72 (0.90) kept Peak 444 (1.85, 7.96, 122.12 ppm): 11 chemical-shift based assignments, quality = 0.999, support = 4.17, residual support = 34.4: * O HB3 LYS+ 72 - HN LYS+ 72 2.92 +/- 0.23 93.040% * 99.3959% (1.00 10.0 4.17 34.39) = 99.995% kept HB2 LYS+ 66 - HN LYS+ 72 10.42 +/- 0.84 2.221% * 0.0796% (0.80 1.0 0.02 0.02) = 0.002% HD2 PRO 59 - HN LYS+ 72 18.96 +/- 2.58 0.700% * 0.0862% (0.87 1.0 0.02 0.02) = 0.001% HB2 PRO 104 - HN LYS+ 72 19.95 +/- 2.87 0.540% * 0.0992% (1.00 1.0 0.02 0.02) = 0.001% HB VAL 94 - HN LYS+ 72 17.29 +/- 1.67 0.538% * 0.0891% (0.90 1.0 0.02 0.02) = 0.001% HB2 PRO 59 - HN LYS+ 72 19.27 +/- 3.27 0.784% * 0.0446% (0.45 1.0 0.02 0.02) = 0.000% HB3 ARG+ 84 - HN LYS+ 72 15.26 +/- 1.76 0.875% * 0.0373% (0.37 1.0 0.02 0.02) = 0.000% HB3 LYS+ 60 - HN LYS+ 72 21.81 +/- 2.12 0.321% * 0.0992% (1.00 1.0 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 72 20.00 +/- 1.68 0.385% * 0.0339% (0.34 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - HN LYS+ 72 21.41 +/- 5.19 0.354% * 0.0176% (0.18 1.0 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN LYS+ 72 30.19 +/- 8.51 0.242% * 0.0174% (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 445 (0.67, 7.96, 122.12 ppm): 7 chemical-shift based assignments, quality = 0.486, support = 4.05, residual support = 8.1: * QG2 ILE 68 - HN LYS+ 72 2.80 +/- 0.36 94.718% * 96.3089% (0.49 4.05 8.10) = 99.967% kept QG1 VAL 62 - HN LYS+ 72 14.55 +/- 3.28 0.945% * 0.9421% (0.96 0.02 0.02) = 0.010% QG2 ILE 101 - HN LYS+ 72 12.17 +/- 1.22 1.425% * 0.4225% (0.43 0.02 0.02) = 0.007% QD1 ILE 19 - HN LYS+ 72 13.06 +/- 0.90 1.050% * 0.4013% (0.41 0.02 0.02) = 0.005% QG2 ILE 48 - HN LYS+ 72 17.63 +/- 1.21 0.448% * 0.9364% (0.96 0.02 0.02) = 0.005% QG2 VAL 94 - HN LYS+ 72 14.51 +/- 1.62 0.832% * 0.4752% (0.49 0.02 0.02) = 0.004% HG12 ILE 19 - HN LYS+ 72 15.88 +/- 1.54 0.582% * 0.5136% (0.53 0.02 0.02) = 0.003% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 446 (1.49, 7.96, 122.12 ppm): 8 chemical-shift based assignments, quality = 0.501, support = 4.12, residual support = 30.2: * O HB2 LYS+ 72 - HN LYS+ 72 3.20 +/- 0.64 36.411% * 66.3782% (0.45 10.0 4.19 34.39) = 72.035% kept HG3 LYS+ 72 - HN LYS+ 72 3.22 +/- 0.84 39.560% * 12.3486% (0.34 1.0 4.89 34.39) = 14.560% kept QB ALA 70 - HN LYS+ 72 3.51 +/- 0.31 21.512% * 20.8981% (0.96 1.0 2.93 3.45) = 13.399% kept HB3 LEU 67 - HN LYS+ 72 8.37 +/- 0.74 1.718% * 0.0664% (0.45 1.0 0.02 0.02) = 0.003% HB3 LYS+ 44 - HN LYS+ 72 14.17 +/- 1.24 0.343% * 0.1401% (0.94 1.0 0.02 0.02) = 0.001% HD3 LYS+ 108 - HN LYS+ 72 21.30 +/- 5.17 0.199% * 0.0838% (0.57 1.0 0.02 0.02) = 0.000% HG3 PRO 52 - HN LYS+ 72 21.30 +/- 2.07 0.100% * 0.0556% (0.37 1.0 0.02 0.02) = 0.000% HG13 ILE 48 - HN LYS+ 72 18.26 +/- 1.74 0.156% * 0.0293% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 447 (8.79, 7.96, 122.12 ppm): 4 chemical-shift based assignments, quality = 0.866, support = 2.42, residual support = 6.94: * T HN SER 69 - HN LYS+ 72 3.72 +/- 0.42 97.008% * 99.8598% (0.87 10.00 2.42 6.94) = 99.998% kept HN THR 95 - HN LYS+ 72 14.92 +/- 1.31 1.769% * 0.0791% (0.69 1.00 0.02 0.02) = 0.001% HN ASN 57 - HN LYS+ 72 21.99 +/- 2.56 0.613% * 0.0355% (0.31 1.00 0.02 0.02) = 0.000% HN LYS+ 32 - HN LYS+ 72 20.83 +/- 1.26 0.610% * 0.0256% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.04 A, kept. Peak 448 (4.57, 7.96, 122.12 ppm): 4 chemical-shift based assignments, quality = 0.646, support = 4.65, residual support = 34.4: * O HA LYS+ 72 - HN LYS+ 72 2.92 +/- 0.01 97.773% * 99.7697% (0.65 10.0 4.65 34.39) = 99.997% kept HA LYS+ 78 - HN LYS+ 72 11.99 +/- 1.32 1.620% * 0.1539% (1.00 1.0 0.02 0.02) = 0.003% HA LEU 17 - HN LYS+ 72 19.52 +/- 1.26 0.345% * 0.0526% (0.34 1.0 0.02 0.02) = 0.000% HA ASP- 25 - HN LYS+ 72 21.30 +/- 1.30 0.263% * 0.0238% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 449 (3.45, 7.96, 122.12 ppm): 6 chemical-shift based assignments, quality = 0.646, support = 3.64, residual support = 15.0: * O HA1 GLY 71 - HN LYS+ 72 3.40 +/- 0.20 93.031% * 99.3908% (0.65 10.0 3.64 14.98) = 99.989% kept HA VAL 40 - HN LYS+ 72 11.40 +/- 0.83 2.719% * 0.1533% (1.00 1.0 0.02 0.02) = 0.005% HA VAL 80 - HN LYS+ 72 12.06 +/- 1.54 2.529% * 0.1523% (0.99 1.0 0.02 0.02) = 0.004% HA VAL 62 - HN LYS+ 72 17.13 +/- 2.31 0.839% * 0.1174% (0.76 1.0 0.02 0.02) = 0.001% HD3 PRO 31 - HN LYS+ 72 22.98 +/- 1.67 0.327% * 0.1230% (0.80 1.0 0.02 0.02) = 0.000% HA ILE 48 - HN LYS+ 72 19.10 +/- 1.39 0.555% * 0.0632% (0.41 1.0 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 450 (4.12, 7.96, 122.12 ppm): 8 chemical-shift based assignments, quality = 0.595, support = 3.62, residual support = 14.3: * O HA2 GLY 71 - HN LYS+ 72 3.25 +/- 0.19 64.076% * 89.5386% (0.61 10.0 3.64 14.98) = 94.493% kept HA ALA 70 - HN LYS+ 72 4.08 +/- 0.37 33.880% * 9.8630% (0.41 1.0 3.25 3.45) = 5.504% kept HA LYS+ 110 - HN LYS+ 72 23.10 +/- 6.45 0.575% * 0.1014% (0.69 1.0 0.02 0.02) = 0.001% HA THR 46 - HN LYS+ 72 19.40 +/- 0.94 0.319% * 0.1128% (0.76 1.0 0.02 0.02) = 0.001% HB3 SER 49 - HN LYS+ 72 21.71 +/- 1.09 0.230% * 0.1371% (0.93 1.0 0.02 0.02) = 0.001% HA LYS+ 63 - HN LYS+ 72 17.44 +/- 1.81 0.464% * 0.0554% (0.37 1.0 0.02 0.02) = 0.000% HA ARG+ 53 - HN LYS+ 72 23.63 +/- 1.93 0.186% * 0.1363% (0.92 1.0 0.02 0.02) = 0.000% HB2 SER 88 - HN LYS+ 72 23.35 +/- 3.46 0.270% * 0.0554% (0.37 1.0 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 451 (4.38, 8.39, 122.01 ppm): 14 chemical-shift based assignments, quality = 0.116, support = 0.0678, residual support = 0.041: HA SER 27 - HN GLU- 109 13.96 +/- 4.43 8.523% * 41.2443% (0.14 0.12 0.02) = 48.155% kept HA PRO 104 - HN GLU- 109 10.94 +/- 2.62 15.013% * 3.5604% (0.07 0.02 0.02) = 7.323% kept HA ALA 91 - HN GLU- 109 25.69 +/- 9.19 7.006% * 7.2985% (0.14 0.02 0.32) = 7.005% kept HA TRP 51 - HN GLU- 109 15.32 +/- 3.92 7.883% * 5.8572% (0.12 0.02 0.02) = 6.325% kept HA SER 88 - HN GLU- 109 24.10 +/- 8.17 6.412% * 7.0592% (0.14 0.02 0.02) = 6.201% kept HA ASN 57 - HN GLU- 109 16.86 +/- 5.23 8.408% * 4.7319% (0.09 0.02 0.02) = 5.451% kept HA PRO 112 - HN GLU- 109 9.33 +/- 1.39 17.014% * 2.2577% (0.04 0.02 0.02) = 5.262% kept HA2 GLY 26 - HN GLU- 109 14.05 +/- 4.16 9.610% * 3.2794% (0.06 0.02 0.02) = 4.317% kept HA LYS+ 60 - HN GLU- 109 18.70 +/- 5.19 4.338% * 6.1098% (0.12 0.02 0.02) = 3.631% kept HA THR 95 - HN GLU- 109 21.29 +/- 6.76 4.325% * 4.4366% (0.09 0.02 0.02) = 2.629% kept HA PRO 116 - HN GLU- 109 16.28 +/- 3.49 6.396% * 1.8239% (0.04 0.02 0.02) = 1.598% kept HB THR 61 - HN GLU- 109 21.12 +/- 3.92 1.621% * 4.1412% (0.08 0.02 0.02) = 0.920% kept HA ALA 37 - HN GLU- 109 28.48 +/- 6.12 0.688% * 6.7523% (0.13 0.02 0.02) = 0.636% kept HA PRO 86 - HN GLU- 109 22.54 +/- 6.72 2.764% * 1.4476% (0.03 0.02 0.02) = 0.548% kept Distance limit 4.55 A violated in 14 structures by 2.46 A, kept. Not enough support, support cutoff is 0.27 Peak unassigned. Peak 452 (1.81, 8.39, 122.01 ppm): 10 chemical-shift based assignments, quality = 0.138, support = 2.65, residual support = 16.0: * O HB2 GLU- 109 - HN GLU- 109 3.54 +/- 0.51 30.589% * 81.7220% (0.14 10.0 2.58 17.47) = 83.739% kept HG3 LYS+ 108 - HN GLU- 109 4.16 +/- 1.08 23.473% * 11.9165% (0.13 1.0 3.25 8.23) = 9.370% kept HB3 LYS+ 108 - HN GLU- 109 3.44 +/- 0.93 33.750% * 6.0837% (0.08 1.0 2.63 8.23) = 6.878% kept HD3 LYS+ 117 - HN GLU- 109 17.45 +/- 5.14 2.293% * 0.0709% (0.12 1.0 0.02 0.02) = 0.005% HG2 PRO 31 - HN GLU- 109 18.97 +/- 7.89 7.762% * 0.0182% (0.03 1.0 0.02 0.02) = 0.005% HB2 PRO 59 - HN GLU- 109 16.61 +/- 5.14 0.743% * 0.0336% (0.06 1.0 0.02 0.02) = 0.001% HD3 LYS+ 72 - HN GLU- 109 24.16 +/- 6.03 0.232% * 0.0801% (0.14 1.0 0.02 0.02) = 0.001% HB3 LYS+ 63 - HN GLU- 109 20.68 +/- 4.33 0.274% * 0.0463% (0.08 1.0 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN GLU- 109 19.44 +/- 4.37 0.622% * 0.0126% (0.02 1.0 0.02 0.02) = 0.000% HG3 LYS+ 63 - HN GLU- 109 21.54 +/- 4.34 0.262% * 0.0162% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 453 (8.86, 8.87, 121.88 ppm): 1 diagonal assignment: * HN ILE 68 - HN ILE 68 (0.87) kept Peak 454 (5.55, 8.87, 121.88 ppm): 1 chemical-shift based assignment, quality = 0.308, support = 6.27, residual support = 43.3: * O HA LEU 67 - HN ILE 68 2.38 +/- 0.09 100.000% *100.0000% (0.31 10.0 6.27 43.30) = 100.000% kept Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 455 (0.90, 8.87, 121.88 ppm): 10 chemical-shift based assignments, quality = 0.806, support = 5.82, residual support = 56.6: * QD1 LEU 67 - HN ILE 68 3.29 +/- 0.89 42.189% * 79.8564% (0.94 5.58 43.30) = 81.945% kept HG12 ILE 68 - HN ILE 68 3.34 +/- 0.75 40.113% * 18.3901% (0.17 6.94 117.53) = 17.943% kept QG2 VAL 40 - HN ILE 68 6.43 +/- 0.63 6.959% * 0.3018% (1.00 0.02 0.02) = 0.051% QG1 VAL 47 - HN ILE 68 7.12 +/- 1.03 4.602% * 0.2965% (0.98 0.02 0.02) = 0.033% QG1 VAL 80 - HN ILE 68 9.21 +/- 0.91 2.359% * 0.2624% (0.87 0.02 0.02) = 0.015% QG2 VAL 87 - HN ILE 68 15.61 +/- 2.21 0.587% * 0.3018% (1.00 0.02 0.02) = 0.004% QG2 VAL 80 - HN ILE 68 11.06 +/- 0.78 1.337% * 0.0934% (0.31 0.02 0.02) = 0.003% HG3 LYS+ 117 - HN ILE 68 22.55 +/- 6.14 0.361% * 0.2713% (0.90 0.02 0.02) = 0.002% HG3 LYS+ 110 - HN ILE 68 19.63 +/- 6.21 1.262% * 0.0673% (0.22 0.02 0.02) = 0.002% QG2 VAL 125 - HN ILE 68 23.35 +/- 7.57 0.231% * 0.1591% (0.53 0.02 0.02) = 0.001% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 456 (0.70, 8.87, 121.88 ppm): 11 chemical-shift based assignments, quality = 0.649, support = 5.98, residual support = 112.9: * QG2 ILE 68 - HN ILE 68 3.75 +/- 0.18 41.461% * 79.0788% (0.65 6.21 117.53) = 95.998% kept HG LEU 74 - HN ILE 68 4.83 +/- 0.93 23.493% * 2.7661% (0.49 0.29 1.76) = 1.903% kept QG2 ILE 101 - HN ILE 68 8.85 +/- 1.04 3.664% * 14.0037% (1.00 0.71 0.02) = 1.502% kept QG2 THR 96 - HN ILE 68 7.49 +/- 1.04 6.301% * 2.4757% (0.94 0.13 0.02) = 0.457% kept QG1 VAL 65 - HN ILE 68 8.57 +/- 1.15 4.785% * 0.3936% (1.00 0.02 0.02) = 0.055% QD1 ILE 19 - HN ILE 68 9.57 +/- 0.90 2.778% * 0.2858% (0.73 0.02 0.02) = 0.023% QG1 VAL 40 - HN ILE 68 6.44 +/- 0.89 8.983% * 0.0607% (0.15 0.02 0.02) = 0.016% QG2 ILE 48 - HN ILE 68 12.55 +/- 1.12 1.229% * 0.3732% (0.95 0.02 0.02) = 0.013% QG2 VAL 94 - HN ILE 68 11.89 +/- 1.64 1.669% * 0.2546% (0.65 0.02 0.02) = 0.012% HG12 ILE 19 - HN ILE 68 11.31 +/- 1.01 1.674% * 0.2388% (0.61 0.02 0.02) = 0.012% QG1 VAL 62 - HN ILE 68 10.45 +/- 3.12 3.963% * 0.0689% (0.17 0.02 0.02) = 0.008% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 457 (1.63, 8.87, 121.88 ppm): 10 chemical-shift based assignments, quality = 0.996, support = 7.2, residual support = 117.3: * O HB ILE 68 - HN ILE 68 2.76 +/- 0.32 80.411% * 95.7518% (1.00 10.0 7.21 117.53) = 99.807% kept HG LEU 43 - HN ILE 68 8.33 +/- 1.07 3.700% * 3.7210% (1.00 1.0 0.78 0.02) = 0.178% kept HG12 ILE 101 - HN ILE 68 9.11 +/- 1.96 5.773% * 0.0960% (1.00 1.0 0.02 0.02) = 0.007% HG2 ARG+ 22 - HN ILE 68 8.13 +/- 1.95 4.765% * 0.0467% (0.49 1.0 0.02 0.02) = 0.003% HG LEU 23 - HN ILE 68 11.05 +/- 1.22 1.669% * 0.0951% (0.99 1.0 0.02 0.02) = 0.002% HG3 LYS+ 78 - HN ILE 68 11.64 +/- 1.28 1.290% * 0.0832% (0.87 1.0 0.02 0.02) = 0.001% HG2 LYS+ 110 - HN ILE 68 19.71 +/- 5.83 0.927% * 0.0505% (0.53 1.0 0.02 0.02) = 0.001% HB VAL 122 - HN ILE 68 24.59 +/- 7.08 0.307% * 0.0958% (1.00 1.0 0.02 0.02) = 0.000% HD3 LYS+ 32 - HN ILE 68 15.57 +/- 2.29 0.719% * 0.0239% (0.25 1.0 0.02 0.02) = 0.000% HB3 PRO 52 - HN ILE 68 17.20 +/- 1.45 0.440% * 0.0360% (0.37 1.0 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 458 (1.38, 8.87, 121.88 ppm): 12 chemical-shift based assignments, quality = 0.906, support = 6.11, residual support = 106.2: * HG13 ILE 68 - HN ILE 68 3.33 +/- 0.76 48.675% * 75.0360% (1.00 6.40 117.53) = 85.060% kept HG LEU 67 - HN ILE 68 4.38 +/- 1.11 30.374% * 20.2820% (0.37 4.61 43.30) = 14.347% kept HG13 ILE 100 - HN ILE 68 8.02 +/- 2.37 6.524% * 3.6133% (0.41 0.75 0.11) = 0.549% kept HD3 LYS+ 20 - HN ILE 68 10.71 +/- 1.96 2.821% * 0.1793% (0.76 0.02 0.02) = 0.012% HB3 LYS+ 20 - HN ILE 68 8.93 +/- 1.18 4.199% * 0.1052% (0.45 0.02 0.02) = 0.010% HG2 LYS+ 78 - HN ILE 68 12.21 +/- 1.32 1.687% * 0.1879% (0.80 0.02 0.02) = 0.007% QG2 THR 39 - HN ILE 68 11.93 +/- 0.47 1.379% * 0.2219% (0.94 0.02 0.02) = 0.007% QB ALA 11 - HN ILE 68 16.72 +/- 3.31 0.943% * 0.1142% (0.49 0.02 0.02) = 0.003% QB ALA 93 - HN ILE 68 14.21 +/- 1.56 0.878% * 0.0964% (0.41 0.02 0.02) = 0.002% HB3 LEU 17 - HN ILE 68 13.36 +/- 1.17 1.143% * 0.0652% (0.28 0.02 0.02) = 0.002% HG3 LYS+ 81 - HN ILE 68 15.15 +/- 1.20 0.787% * 0.0464% (0.20 0.02 0.02) = 0.001% QB ALA 37 - HN ILE 68 15.74 +/- 0.63 0.589% * 0.0522% (0.22 0.02 0.02) = 0.001% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 459 (1.19, 8.87, 121.88 ppm): 6 chemical-shift based assignments, quality = 0.347, support = 4.76, residual support = 37.7: * HB2 LEU 67 - HN ILE 68 3.48 +/- 0.54 54.813% * 75.0301% (0.28 5.41 43.30) = 86.611% kept HB2 LEU 74 - HN ILE 68 5.03 +/- 1.06 26.555% * 23.7370% (0.80 0.59 1.76) = 13.275% kept HB2 LEU 43 - HN ILE 68 7.18 +/- 0.69 7.955% * 0.3746% (0.37 0.02 0.02) = 0.063% HB3 ARG+ 22 - HN ILE 68 8.05 +/- 1.47 6.624% * 0.1748% (0.17 0.02 0.02) = 0.024% QG2 THR 106 - HN ILE 68 14.65 +/- 3.19 1.728% * 0.4859% (0.49 0.02 0.02) = 0.018% HG3 PRO 59 - HN ILE 68 12.90 +/- 2.21 2.325% * 0.1975% (0.20 0.02 0.02) = 0.010% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 460 (9.45, 8.87, 121.88 ppm): 1 chemical-shift based assignment, quality = 0.523, support = 4.01, residual support = 41.3: * T HN HIS+ 98 - HN ILE 68 3.39 +/- 1.24 100.000% *100.0000% (0.52 10.00 4.01 41.29) = 100.000% kept Distance limit 4.62 A violated in 1 structures by 0.14 A, kept. Peak 463 (8.25, 8.26, 122.13 ppm): 1 diagonal assignment: * HN ASP- 115 - HN ASP- 115 (0.85) kept Peak 464 (3.90, 8.26, 122.13 ppm): 6 chemical-shift based assignments, quality = 0.516, support = 4.7, residual support = 15.8: * HD2 PRO 116 - HN ASP- 115 2.29 +/- 0.20 98.592% * 98.2279% (0.52 4.70 15.84) = 99.995% kept HD2 PRO 86 - HN ASP- 115 24.64 +/-10.70 0.469% * 0.4814% (0.59 0.02 0.02) = 0.002% HD3 PRO 35 - HN ASP- 115 24.12 +/- 8.84 0.433% * 0.3559% (0.44 0.02 0.02) = 0.002% HB THR 96 - HN ASP- 115 24.17 +/- 7.79 0.227% * 0.1767% (0.22 0.02 0.02) = 0.000% HB2 SER 77 - HN ASP- 115 31.60 +/- 5.71 0.047% * 0.6356% (0.78 0.02 0.02) = 0.000% HA GLU- 45 - HN ASP- 115 20.87 +/- 6.31 0.232% * 0.1225% (0.15 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 465 (4.78, 8.26, 122.13 ppm): 2 chemical-shift based assignments, quality = 0.778, support = 0.02, residual support = 0.02: HA ASN 15 - HN ASP- 115 21.87 +/- 8.90 41.036% * 81.4908% (0.96 0.02 0.02) = 75.394% kept HA LEU 23 - HN ASP- 115 17.93 +/- 4.92 58.964% * 18.5092% (0.22 0.02 0.02) = 24.606% kept Distance limit 3.72 A violated in 18 structures by 11.28 A, eliminated. Peak unassigned. Peak 466 (2.72, 8.26, 122.13 ppm): 3 chemical-shift based assignments, quality = 0.594, support = 2.29, residual support = 19.0: * O HB3 ASP- 115 - HN ASP- 115 3.56 +/- 0.38 95.992% * 99.7642% (0.59 10.0 2.29 19.05) = 99.995% kept HE3 LYS+ 120 - HN ASP- 115 14.25 +/- 3.28 2.451% * 0.0931% (0.55 1.0 0.02 0.02) = 0.002% HB3 PHE 21 - HN ASP- 115 18.41 +/- 5.16 1.557% * 0.1427% (0.85 1.0 0.02 0.02) = 0.002% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 467 (4.78, 8.48, 121.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 468 (0.94, 8.48, 121.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 470 (4.79, 8.26, 121.80 ppm): 8 chemical-shift based assignments, quality = 0.0224, support = 2.83, residual support = 28.3: HA GLU- 18 - HN VAL 94 6.21 +/- 1.23 48.241% * 80.4203% (0.02 2.95 29.50) = 95.790% kept HA ASN 15 - HN ASP- 115 21.87 +/- 8.90 16.415% * 5.6684% (0.18 0.02 0.02) = 2.297% kept HA LEU 23 - HN ASP- 115 17.93 +/- 4.92 6.710% * 5.9657% (0.18 0.02 0.02) = 0.988% kept HA ASN 15 - HN VAL 94 11.49 +/- 2.82 14.517% * 1.1598% (0.04 0.02 0.02) = 0.416% kept HA GLU- 18 - HN ASP- 115 21.86 +/- 9.07 4.233% * 2.6627% (0.08 0.02 0.02) = 0.278% kept HA LEU 23 - HN VAL 94 16.51 +/- 2.36 3.537% * 1.2207% (0.04 0.02 0.02) = 0.107% kept HB THR 39 - HN VAL 94 15.99 +/- 2.82 5.359% * 0.4930% (0.02 0.02 0.02) = 0.065% HB THR 39 - HN ASP- 115 26.82 +/- 6.99 0.990% * 2.4094% (0.07 0.02 0.02) = 0.059% Distance limit 4.19 A violated in 10 structures by 1.70 A, kept. Peak 471 (2.84, 8.51, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 472 (4.36, 8.51, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 473 (4.47, 8.51, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 474 (2.34, 8.51, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 475 (4.79, 8.51, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 476 (2.06, 8.51, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 477 (1.75, 8.51, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 478 (8.16, 8.51, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 479 (1.94, 8.34, 121.70 ppm): 30 chemical-shift based assignments, quality = 0.158, support = 3.76, residual support = 17.5: * O HB3 GLU- 109 - HN GLU- 109 3.52 +/- 0.28 41.987% * 91.2436% (0.16 10.0 3.79 17.47) = 99.003% kept HB2 LEU 23 - HN VAL 99 7.31 +/- 1.11 6.734% * 3.7219% (0.08 1.0 1.70 37.09) = 0.648% kept HG2 PRO 112 - HN GLU- 109 9.00 +/- 1.48 3.406% * 1.8784% (0.20 1.0 0.32 0.02) = 0.165% kept HG3 PRO 31 - HN GLU- 109 18.33 +/- 7.79 10.349% * 0.2383% (0.41 1.0 0.02 0.02) = 0.064% HB2 PRO 116 - HN GLU- 109 16.15 +/- 4.18 5.128% * 0.3253% (0.57 1.0 0.02 0.02) = 0.043% HG3 PRO 116 - HN GLU- 109 14.61 +/- 3.60 5.228% * 0.1349% (0.23 1.0 0.02 0.02) = 0.018% HB2 LEU 23 - HN GLU- 109 13.27 +/- 3.18 1.489% * 0.1858% (0.32 1.0 0.02 0.02) = 0.007% HB ILE 29 - HN GLU- 109 15.87 +/- 4.54 0.966% * 0.2508% (0.44 1.0 0.02 0.02) = 0.006% HB3 LYS+ 55 - HN GLU- 109 15.37 +/- 3.41 0.930% * 0.2508% (0.44 1.0 0.02 0.02) = 0.006% HB ILE 29 - HN VAL 99 8.49 +/- 1.12 3.356% * 0.0591% (0.10 1.0 0.02 0.02) = 0.005% HB2 PRO 112 - HN GLU- 109 10.20 +/- 1.36 2.015% * 0.0943% (0.16 1.0 0.02 0.02) = 0.005% HB2 GLU- 10 - HN GLU- 109 21.05 +/- 8.32 0.571% * 0.3253% (0.57 1.0 0.02 0.02) = 0.005% HB VAL 13 - HN GLU- 109 20.77 +/- 6.88 1.440% * 0.1232% (0.21 1.0 0.02 0.02) = 0.005% HB3 GLN 102 - HN GLU- 109 13.47 +/- 3.94 2.063% * 0.0575% (0.10 1.0 0.02 0.02) = 0.003% HB2 PRO 116 - HN VAL 99 19.60 +/- 5.83 1.337% * 0.0766% (0.13 1.0 0.02 0.02) = 0.003% HB3 LYS+ 55 - HN VAL 99 12.36 +/- 2.45 1.361% * 0.0591% (0.10 1.0 0.02 0.02) = 0.002% HG3 PRO 116 - HN VAL 99 18.31 +/- 5.50 2.051% * 0.0318% (0.06 1.0 0.02 0.02) = 0.002% HB2 GLU- 10 - HN VAL 99 17.69 +/- 4.62 0.842% * 0.0766% (0.13 1.0 0.02 0.02) = 0.002% HB2 GLU- 75 - HN VAL 99 14.64 +/- 1.30 0.697% * 0.0714% (0.12 1.0 0.02 0.02) = 0.001% HB2 GLU- 75 - HN GLU- 109 26.35 +/- 4.49 0.146% * 0.3029% (0.53 1.0 0.02 0.02) = 0.001% HB2 PRO 35 - HN GLU- 109 27.05 +/- 6.88 0.235% * 0.1597% (0.28 1.0 0.02 0.02) = 0.001% HD3 LYS+ 63 - HN GLU- 109 22.20 +/- 5.17 0.361% * 0.1013% (0.18 1.0 0.02 0.02) = 0.001% HG2 PRO 112 - HN VAL 99 13.99 +/- 4.87 1.308% * 0.0277% (0.05 1.0 0.02 0.02) = 0.001% HB2 PRO 112 - HN VAL 99 14.68 +/- 5.40 1.351% * 0.0222% (0.04 1.0 0.02 0.02) = 0.001% HG3 PRO 31 - HN VAL 99 15.88 +/- 1.65 0.527% * 0.0561% (0.10 1.0 0.02 0.02) = 0.001% HB3 GLN 102 - HN VAL 99 10.25 +/- 0.47 1.829% * 0.0135% (0.02 1.0 0.02 0.02) = 0.001% HB3 GLU- 109 - HN VAL 99 16.14 +/- 4.20 1.023% * 0.0215% (0.04 1.0 0.02 0.02) = 0.001% HD3 LYS+ 63 - HN VAL 99 16.08 +/- 2.56 0.736% * 0.0239% (0.04 1.0 0.02 0.02) = 0.000% HB VAL 13 - HN VAL 99 20.17 +/- 3.36 0.314% * 0.0290% (0.05 1.0 0.02 0.02) = 0.000% HB2 PRO 35 - HN VAL 99 20.57 +/- 1.01 0.219% * 0.0376% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 480 (8.34, 8.34, 121.70 ppm): 1 diagonal assignment: * HN GLU- 109 - HN GLU- 109 (0.53) kept Peak 481 (4.21, 8.34, 121.70 ppm): 18 chemical-shift based assignments, quality = 0.309, support = 3.67, residual support = 15.2: * O HA GLU- 109 - HN GLU- 109 2.69 +/- 0.28 45.258% * 73.5881% (0.37 10.0 3.76 17.47) = 74.973% kept O HA LYS+ 108 - HN GLU- 109 2.79 +/- 0.51 43.736% * 25.3256% (0.13 10.0 3.40 8.23) = 24.934% kept HA GLU- 12 - HN GLU- 109 20.50 +/- 8.08 6.260% * 0.6405% (0.53 1.0 0.12 0.02) = 0.090% HB3 SER 49 - HN GLU- 109 19.89 +/- 4.64 0.203% * 0.0726% (0.36 1.0 0.02 0.02) = 0.000% HA SER 49 - HN GLU- 109 19.22 +/- 4.47 0.230% * 0.0510% (0.26 1.0 0.02 0.02) = 0.000% HA GLU- 109 - HN VAL 99 14.92 +/- 3.95 0.556% * 0.0173% (0.09 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HN GLU- 109 16.16 +/- 4.62 0.380% * 0.0253% (0.13 1.0 0.02 0.02) = 0.000% HA GLU- 10 - HN GLU- 109 20.79 +/- 8.11 0.312% * 0.0253% (0.13 1.0 0.02 0.02) = 0.000% HA ASP- 82 - HN GLU- 109 26.68 +/- 6.02 0.066% * 0.1050% (0.53 1.0 0.02 0.02) = 0.000% HA ASP- 82 - HN VAL 99 15.54 +/- 1.85 0.258% * 0.0247% (0.12 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN VAL 99 14.99 +/- 1.21 0.319% * 0.0171% (0.09 1.0 0.02 0.02) = 0.000% HA SER 49 - HN VAL 99 15.03 +/- 1.49 0.439% * 0.0120% (0.06 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN VAL 99 14.41 +/- 4.53 0.691% * 0.0060% (0.03 1.0 0.02 0.02) = 0.000% HA GLU- 12 - HN VAL 99 19.26 +/- 2.46 0.164% * 0.0247% (0.12 1.0 0.02 0.02) = 0.000% HA ALA 42 - HN GLU- 109 23.63 +/- 3.85 0.075% * 0.0427% (0.21 1.0 0.02 0.02) = 0.000% HA ALA 42 - HN VAL 99 15.20 +/- 0.99 0.271% * 0.0101% (0.05 1.0 0.02 0.02) = 0.000% HA GLU- 10 - HN VAL 99 17.78 +/- 4.34 0.445% * 0.0060% (0.03 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HN VAL 99 15.29 +/- 1.84 0.338% * 0.0060% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 482 (2.22, 8.34, 121.70 ppm): 28 chemical-shift based assignments, quality = 0.535, support = 4.34, residual support = 17.2: * HG3 GLU- 109 - HN GLU- 109 2.50 +/- 0.45 66.178% * 83.5861% (0.54 4.40 17.47) = 98.351% kept HG3 MET 97 - HN VAL 99 5.96 +/- 1.43 12.758% * 5.6193% (0.12 1.29 1.09) = 1.275% kept HG2 PRO 112 - HN GLU- 109 9.00 +/- 1.48 2.681% * 6.4137% (0.57 0.32 0.02) = 0.306% kept HG3 MET 97 - HN GLU- 109 17.89 +/- 5.75 1.633% * 0.3709% (0.53 0.02 0.02) = 0.011% HG3 GLN 16 - HN GLU- 109 17.85 +/- 6.21 2.782% * 0.1956% (0.28 0.02 0.02) = 0.010% HG3 GLU- 18 - HN GLU- 109 21.59 +/- 7.72 1.239% * 0.4009% (0.57 0.02 0.02) = 0.009% HB2 PRO 52 - HN GLU- 109 15.62 +/- 4.41 1.162% * 0.3801% (0.54 0.02 0.02) = 0.008% HA1 GLY 58 - HN GLU- 109 14.82 +/- 4.08 0.874% * 0.3709% (0.53 0.02 0.02) = 0.006% HG3 GLN 102 - HN GLU- 109 14.66 +/- 3.67 0.749% * 0.3983% (0.57 0.02 0.02) = 0.005% HB2 GLU- 50 - HN GLU- 109 17.91 +/- 4.64 0.461% * 0.3939% (0.56 0.02 0.02) = 0.003% HG3 GLU- 10 - HN GLU- 109 21.78 +/- 8.79 0.996% * 0.1802% (0.26 0.02 0.02) = 0.003% HG3 GLN 102 - HN VAL 99 10.62 +/- 0.86 1.088% * 0.0938% (0.13 0.02 0.02) = 0.002% HB3 ASN 15 - HN GLU- 109 20.94 +/- 7.17 0.781% * 0.1240% (0.18 0.02 0.02) = 0.002% HA1 GLY 58 - HN VAL 99 12.06 +/- 1.43 1.018% * 0.0874% (0.12 0.02 0.02) = 0.002% HG3 MET 126 - HN GLU- 109 26.06 +/- 6.60 0.260% * 0.3356% (0.48 0.02 0.02) = 0.002% HG2 PRO 112 - HN VAL 99 13.99 +/- 4.87 0.828% * 0.0946% (0.13 0.02 0.02) = 0.001% HB2 GLU- 50 - HN VAL 99 12.59 +/- 1.25 0.727% * 0.0928% (0.13 0.02 0.02) = 0.001% HG3 GLU- 109 - HN VAL 99 15.86 +/- 4.37 0.578% * 0.0895% (0.13 0.02 0.02) = 0.001% HB2 PRO 52 - HN VAL 99 13.75 +/- 1.41 0.474% * 0.0895% (0.13 0.02 0.18) = 0.001% HG3 GLU- 18 - HN VAL 99 15.53 +/- 1.34 0.374% * 0.0944% (0.13 0.02 0.02) = 0.001% HB3 GLU- 45 - HN GLU- 109 22.58 +/- 3.62 0.138% * 0.2275% (0.32 0.02 0.02) = 0.001% HG3 GLN 16 - HN VAL 99 14.33 +/- 2.39 0.675% * 0.0461% (0.07 0.02 0.02) = 0.001% HB3 GLU- 45 - HN VAL 99 15.25 +/- 1.06 0.409% * 0.0536% (0.08 0.02 0.02) = 0.000% HG2 MET 126 - HN GLU- 109 25.72 +/- 6.56 0.221% * 0.0895% (0.13 0.02 0.02) = 0.000% HG3 GLU- 10 - HN VAL 99 18.74 +/- 4.73 0.409% * 0.0424% (0.06 0.02 0.02) = 0.000% HG3 MET 126 - HN VAL 99 30.11 +/- 8.79 0.106% * 0.0791% (0.11 0.02 0.02) = 0.000% HB3 ASN 15 - HN VAL 99 17.58 +/- 2.19 0.265% * 0.0292% (0.04 0.02 0.02) = 0.000% HG2 MET 126 - HN VAL 99 29.71 +/- 9.19 0.136% * 0.0211% (0.03 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 484 (1.73, 8.44, 121.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 485 (4.50, 8.11, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 486 (8.09, 8.11, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 487 (1.67, 8.11, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 489 (2.98, 8.11, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 490 (7.87, 7.88, 121.81 ppm): 1 diagonal assignment: * HN LEU 90 - HN LEU 90 (0.83) kept Peak 491 (1.61, 7.88, 121.81 ppm): 10 chemical-shift based assignments, quality = 0.738, support = 0.02, residual support = 0.101: HD3 LYS+ 32 - HN LEU 90 13.34 +/- 3.47 16.891% * 12.9159% (0.87 0.02 0.02) = 22.305% kept HG2 LYS+ 110 - HN LEU 90 25.27 +/-10.34 12.872% * 14.8898% (1.00 0.02 0.43) = 19.596% kept HB3 LYS+ 32 - HN LEU 90 12.26 +/- 3.03 22.527% * 5.5883% (0.37 0.02 0.02) = 12.871% kept HB VAL 122 - HN LEU 90 26.02 +/-11.70 11.935% * 8.4299% (0.57 0.02 0.02) = 10.286% kept HB3 PRO 52 - HN LEU 90 20.86 +/- 3.15 6.008% * 14.3697% (0.96 0.02 0.02) = 8.826% kept HG LEU 43 - HN LEU 90 16.27 +/- 2.59 8.568% * 8.4299% (0.57 0.02 0.02) = 7.385% kept HG3 LYS+ 78 - HN LEU 90 21.09 +/- 3.26 4.954% * 12.4370% (0.83 0.02 0.02) = 6.299% kept HG LEU 23 - HN LEU 90 18.60 +/- 2.72 7.200% * 6.6756% (0.45 0.02 0.02) = 4.914% kept HB ILE 68 - HN LEU 90 21.42 +/- 2.50 4.469% * 8.4299% (0.57 0.02 0.02) = 3.852% kept HG12 ILE 101 - HN LEU 90 21.87 +/- 4.02 4.578% * 7.8339% (0.53 0.02 0.02) = 3.667% kept Distance limit 3.37 A violated in 19 structures by 6.02 A, eliminated. Peak unassigned. Peak 492 (4.29, 7.88, 121.81 ppm): 14 chemical-shift based assignments, quality = 0.755, support = 3.49, residual support = 27.9: * O HA LEU 90 - HN LEU 90 2.83 +/- 0.07 71.118% * 99.0090% (0.76 10.0 3.49 27.90) = 99.972% kept HA VAL 94 - HN LEU 90 8.01 +/- 2.03 7.945% * 0.0631% (0.48 1.0 0.02 0.02) = 0.007% HA SER 85 - HN LEU 90 9.47 +/- 2.65 8.069% * 0.0581% (0.44 1.0 0.02 0.02) = 0.007% HA ALA 93 - HN LEU 90 7.97 +/- 1.64 4.887% * 0.0442% (0.34 1.0 0.02 0.02) = 0.003% HA ASP- 36 - HN LEU 90 13.85 +/- 4.27 1.441% * 0.1250% (0.95 1.0 0.02 0.02) = 0.003% HA CYS 121 - HN LEU 90 26.42 +/-13.18 1.227% * 0.1284% (0.98 1.0 0.02 0.02) = 0.002% HB3 CYS 121 - HN LEU 90 26.46 +/-13.03 0.983% * 0.1196% (0.91 1.0 0.02 0.02) = 0.002% HA ARG+ 84 - HN LEU 90 10.99 +/- 2.66 1.959% * 0.0581% (0.44 1.0 0.02 0.02) = 0.002% HA THR 106 - HN LEU 90 25.82 +/- 7.34 0.487% * 0.1270% (0.97 1.0 0.02 0.02) = 0.001% HA VAL 122 - HN LEU 90 25.90 +/-12.18 0.651% * 0.0890% (0.68 1.0 0.02 0.02) = 0.001% HA ILE 29 - HN LEU 90 15.07 +/- 2.90 0.744% * 0.0682% (0.52 1.0 0.02 0.02) = 0.001% HA PRO 52 - HN LEU 90 20.47 +/- 2.73 0.235% * 0.0581% (0.44 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HN LEU 90 24.94 +/- 4.10 0.163% * 0.0323% (0.25 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HN LEU 90 27.61 +/- 2.88 0.090% * 0.0200% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 493 (4.68, 7.88, 121.81 ppm): 7 chemical-shift based assignments, quality = 0.969, support = 2.3, residual support = 6.57: * O HA ASN 89 - HN LEU 90 2.97 +/- 0.52 91.746% * 99.7248% (0.97 10.0 2.30 6.57) = 99.995% kept HA PRO 35 - HN LEU 90 13.33 +/- 3.61 2.703% * 0.0617% (0.60 1.0 0.02 0.02) = 0.002% HA TYR 83 - HN LEU 90 14.00 +/- 2.74 1.672% * 0.0850% (0.83 1.0 0.02 0.02) = 0.002% HA GLN 16 - HN LEU 90 12.79 +/- 3.04 2.361% * 0.0456% (0.44 1.0 0.02 0.02) = 0.001% HA LYS+ 120 - HN LEU 90 26.63 +/-12.57 0.991% * 0.0314% (0.31 1.0 0.02 0.02) = 0.000% HA VAL 99 - HN LEU 90 20.52 +/- 2.34 0.362% * 0.0314% (0.31 1.0 0.02 0.02) = 0.000% HA THR 61 - HN LEU 90 26.32 +/- 2.45 0.164% * 0.0201% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 494 (8.29, 7.88, 121.81 ppm): 4 chemical-shift based assignments, quality = 0.822, support = 3.25, residual support = 24.9: * T HN ALA 91 - HN LEU 90 4.53 +/- 0.11 36.568% * 89.3699% (0.86 10.00 3.27 28.42) = 83.657% kept HN ASN 89 - HN LEU 90 3.66 +/- 0.78 60.809% * 10.4956% (0.64 1.00 3.15 6.57) = 16.337% kept HN ASP- 28 - HN LEU 90 16.17 +/- 3.87 2.019% * 0.0994% (0.95 1.00 0.02 0.02) = 0.005% HN VAL 99 - HN LEU 90 19.41 +/- 2.64 0.604% * 0.0351% (0.34 1.00 0.02 0.02) = 0.001% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 495 (0.87, 7.88, 121.81 ppm): 8 chemical-shift based assignments, quality = 0.857, support = 3.26, residual support = 27.9: * QD1 LEU 90 - HN LEU 90 3.50 +/- 0.67 62.878% * 97.9604% (0.86 3.26 27.90) = 99.858% kept QG2 VAL 125 - HN LEU 90 23.72 +/-10.18 6.263% * 0.5787% (0.83 0.02 0.02) = 0.059% QG2 VAL 87 - HN LEU 90 6.14 +/- 1.43 22.142% * 0.1371% (0.20 0.02 0.02) = 0.049% QG1 VAL 80 - HN LEU 90 12.29 +/- 2.40 3.827% * 0.3372% (0.48 0.02 0.02) = 0.021% QG2 VAL 13 - HN LEU 90 12.48 +/- 2.61 2.293% * 0.1213% (0.17 0.02 0.02) = 0.005% QG2 ILE 100 - HN LEU 90 20.67 +/- 2.43 0.431% * 0.6213% (0.89 0.02 0.02) = 0.004% QG2 VAL 40 - HN LEU 90 16.29 +/- 2.41 1.092% * 0.1371% (0.20 0.02 0.02) = 0.002% QG1 VAL 47 - HN LEU 90 15.74 +/- 2.05 1.074% * 0.1069% (0.15 0.02 0.02) = 0.002% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 496 (2.80, 7.88, 121.81 ppm): 6 chemical-shift based assignments, quality = 0.755, support = 2.75, residual support = 6.57: * HB3 ASN 89 - HN LEU 90 2.94 +/- 1.00 85.645% * 96.6507% (0.76 2.75 6.57) = 99.918% kept HE3 LYS+ 32 - HN LEU 90 13.60 +/- 3.52 2.559% * 0.9113% (0.98 0.02 0.02) = 0.028% HB3 ASN 119 - HN LEU 90 26.26 +/-12.34 6.866% * 0.2838% (0.31 0.02 0.02) = 0.024% HB2 ASN 119 - HN LEU 90 26.52 +/-12.40 3.899% * 0.4122% (0.44 0.02 0.02) = 0.019% HE3 LYS+ 111 - HN LEU 90 26.44 +/- 9.34 0.729% * 0.8246% (0.89 0.02 0.02) = 0.007% HA2 GLY 58 - HN LEU 90 24.35 +/- 2.65 0.303% * 0.9174% (0.99 0.02 0.02) = 0.003% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 497 (4.81, 7.88, 121.81 ppm): 4 chemical-shift based assignments, quality = 0.808, support = 0.02, residual support = 0.02: HA GLU- 18 - HN LEU 90 8.21 +/- 2.70 53.656% * 29.8544% (0.87 0.02 0.02) = 68.971% kept HB THR 39 - HN LEU 90 19.49 +/- 3.45 9.683% * 28.7476% (0.83 0.02 0.02) = 11.986% kept HA ASN 15 - HN LEU 90 11.48 +/- 3.50 30.473% * 7.6624% (0.22 0.02 0.02) = 10.054% kept HA LEU 23 - HN LEU 90 20.68 +/- 3.01 6.188% * 33.7356% (0.98 0.02 0.02) = 8.989% kept Distance limit 4.55 A violated in 16 structures by 3.13 A, eliminated. Peak unassigned. Peak 500 (2.11, 9.30, 121.49 ppm): 13 chemical-shift based assignments, quality = 0.374, support = 4.85, residual support = 28.7: * HB2 ASP- 28 - HN ILE 29 3.32 +/- 0.50 74.814% * 59.4216% (0.34 5.11 30.78) = 93.347% kept HG2 PRO 112 - HN ILE 29 14.70 +/- 5.68 8.659% * 35.7666% (0.86 1.21 0.16) = 6.503% kept HB VAL 87 - HN ILE 29 13.50 +/- 3.53 2.708% * 0.6756% (0.99 0.02 0.02) = 0.038% HB3 LEU 43 - HN ILE 29 12.13 +/- 0.54 1.859% * 0.6578% (0.96 0.02 0.02) = 0.026% HB2 GLU- 56 - HN ILE 29 14.23 +/- 2.05 1.492% * 0.6682% (0.98 0.02 0.02) = 0.021% HB VAL 65 - HN ILE 29 12.11 +/- 2.54 2.082% * 0.4134% (0.61 0.02 0.02) = 0.018% HB VAL 105 - HN ILE 29 16.44 +/- 3.56 1.055% * 0.5694% (0.83 0.02 0.02) = 0.013% HB2 LYS+ 110 - HN ILE 29 16.30 +/- 4.77 2.488% * 0.1518% (0.22 0.02 0.02) = 0.008% HB3 GLU- 75 - HN ILE 29 18.81 +/- 1.70 0.557% * 0.6454% (0.95 0.02 0.02) = 0.008% HG2 GLU- 45 - HN ILE 29 16.55 +/- 0.92 0.695% * 0.4410% (0.65 0.02 0.02) = 0.006% HB VAL 125 - HN ILE 29 25.12 +/- 9.17 1.491% * 0.1895% (0.28 0.02 0.02) = 0.006% HD3 LYS+ 110 - HN ILE 29 17.49 +/- 4.55 1.637% * 0.1194% (0.17 0.02 0.02) = 0.004% HB2 MET 118 - HN ILE 29 22.68 +/- 6.16 0.463% * 0.2802% (0.41 0.02 0.02) = 0.003% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 502 (1.55, 9.30, 121.49 ppm): 9 chemical-shift based assignments, quality = 0.924, support = 5.34, residual support = 75.2: HG12 ILE 29 - HN ILE 29 3.16 +/- 0.69 38.728% * 39.0376% (0.94 5.71 81.12) = 48.253% kept * HG13 ILE 29 - HN ILE 29 3.36 +/- 0.74 33.920% * 37.0894% (1.00 5.13 81.12) = 40.153% kept HG LEU 17 - HN ILE 29 5.22 +/- 2.56 18.394% * 19.1913% (0.57 4.69 30.68) = 11.267% kept QG2 THR 24 - HN ILE 29 9.05 +/- 0.92 2.337% * 4.1285% (0.98 0.58 0.02) = 0.308% kept HB ILE 19 - HN ILE 29 6.76 +/- 0.91 4.669% * 0.0761% (0.53 0.02 0.02) = 0.011% HB3 LEU 90 - HN ILE 29 14.16 +/- 3.35 0.854% * 0.1418% (0.98 0.02 0.02) = 0.004% QB ALA 42 - HN ILE 29 12.75 +/- 0.58 0.626% * 0.1368% (0.94 0.02 0.02) = 0.003% HD3 LYS+ 60 - HN ILE 29 17.51 +/- 2.25 0.291% * 0.0936% (0.65 0.02 0.02) = 0.001% HD3 LYS+ 81 - HN ILE 29 19.82 +/- 1.17 0.180% * 0.1050% (0.73 0.02 0.02) = 0.001% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 503 (0.95, 9.30, 121.49 ppm): 10 chemical-shift based assignments, quality = 0.947, support = 6.0, residual support = 73.1: * QG2 ILE 29 - HN ILE 29 3.49 +/- 0.36 44.896% * 78.1271% (0.99 6.68 81.12) = 84.228% kept QD1 LEU 17 - HN ILE 29 4.96 +/- 2.33 31.614% * 20.6529% (0.73 2.41 30.68) = 15.679% kept QG2 VAL 99 - HN ILE 29 5.66 +/- 1.05 15.133% * 0.1714% (0.73 0.02 0.02) = 0.062% QG1 VAL 105 - HN ILE 29 13.85 +/- 2.83 1.793% * 0.1804% (0.76 0.02 0.02) = 0.008% QG2 VAL 62 - HN ILE 29 13.11 +/- 1.77 1.246% * 0.2340% (0.99 0.02 0.02) = 0.007% QG2 VAL 105 - HN ILE 29 13.92 +/- 3.17 1.509% * 0.1622% (0.69 0.02 0.02) = 0.006% QG2 VAL 73 - HN ILE 29 15.48 +/- 1.71 0.770% * 0.2356% (1.00 0.02 0.02) = 0.004% HG12 ILE 68 - HN ILE 29 13.54 +/- 1.44 0.994% * 0.0971% (0.41 0.02 0.02) = 0.002% QG2 VAL 80 - HN ILE 29 12.49 +/- 1.10 1.192% * 0.0589% (0.25 0.02 0.02) = 0.002% HG3 LYS+ 110 - HN ILE 29 17.37 +/- 4.66 0.853% * 0.0805% (0.34 0.02 0.02) = 0.002% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 504 (8.93, 9.30, 121.49 ppm): 5 chemical-shift based assignments, quality = 0.717, support = 3.09, residual support = 52.0: * T HN PHE 21 - HN ILE 29 2.93 +/- 0.76 62.671% * 86.2037% (0.73 10.00 3.06 53.48) = 96.323% kept HN ARG+ 22 - HN ILE 29 5.93 +/- 0.99 14.922% * 12.9690% (0.53 1.00 4.15 13.37) = 3.451% kept HN LEU 17 - HN ILE 29 6.23 +/- 1.87 17.533% * 0.7107% (0.17 1.00 0.68 30.68) = 0.222% kept HN GLN 102 - HN ILE 29 12.25 +/- 2.44 3.266% * 0.0446% (0.37 1.00 0.02 0.02) = 0.003% HN THR 96 - HN ILE 29 10.35 +/- 1.30 1.608% * 0.0720% (0.61 1.00 0.02 0.02) = 0.002% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 505 (2.97, 9.30, 121.49 ppm): 4 chemical-shift based assignments, quality = 0.866, support = 4.08, residual support = 53.5: * HB2 PHE 21 - HN ILE 29 3.39 +/- 0.55 90.632% * 99.2310% (0.87 4.08 53.48) = 99.981% kept HE3 LYS+ 55 - HN ILE 29 10.91 +/- 3.21 7.522% * 0.1560% (0.28 0.02 0.02) = 0.013% HE3 LYS+ 113 - HN ILE 29 19.93 +/- 6.15 0.978% * 0.3177% (0.57 0.02 0.02) = 0.003% HE2 LYS+ 117 - HN ILE 29 20.86 +/- 6.79 0.868% * 0.2952% (0.53 0.02 0.02) = 0.003% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 506 (1.37, 8.21, 121.57 ppm): 8 chemical-shift based assignments, quality = 0.573, support = 1.38, residual support = 4.98: HB3 LEU 17 - HN VAL 94 10.44 +/- 1.36 9.545% * 60.3117% (0.56 2.40 4.00) = 40.120% kept * HB3 LYS+ 20 - HN VAL 94 7.55 +/- 2.15 23.162% * 23.7848% (0.71 0.75 6.26) = 38.394% kept HD3 LYS+ 20 - HN VAL 94 8.02 +/- 3.10 23.813% * 9.3531% (0.28 0.75 6.26) = 15.523% kept HG3 LYS+ 81 - HN VAL 94 12.89 +/- 4.37 17.379% * 3.9312% (0.46 0.19 0.02) = 4.761% kept QB ALA 11 - HN VAL 94 10.15 +/- 3.29 14.299% * 0.6558% (0.74 0.02 0.02) = 0.653% kept QG2 THR 39 - HN VAL 94 13.48 +/- 2.65 7.557% * 0.6750% (0.76 0.02 0.02) = 0.356% kept HG2 LYS+ 78 - HN VAL 94 17.26 +/- 2.72 2.369% * 0.7296% (0.82 0.02 0.02) = 0.120% kept HG13 ILE 68 - HN VAL 94 16.99 +/- 1.25 1.877% * 0.5588% (0.63 0.02 0.02) = 0.073% Distance limit 3.92 A violated in 9 structures by 1.33 A, kept. Peak 507 (4.27, 8.21, 121.57 ppm): 19 chemical-shift based assignments, quality = 0.791, support = 4.41, residual support = 74.5: * O HA VAL 94 - HN VAL 94 2.91 +/- 0.06 64.156% * 91.3845% (0.79 10.0 4.45 75.58) = 98.614% kept HA ARG+ 84 - HN VAL 94 6.87 +/- 1.99 10.737% * 7.2208% (0.80 1.0 1.56 1.23) = 1.304% kept HA SER 85 - HN VAL 94 6.74 +/- 1.32 8.146% * 0.4929% (0.80 1.0 0.11 0.02) = 0.068% HA LEU 90 - HN VAL 94 8.00 +/- 1.39 4.215% * 0.0724% (0.63 1.0 0.02 0.02) = 0.005% HA ALA 11 - HN VAL 94 12.54 +/- 4.17 3.726% * 0.0425% (0.37 1.0 0.02 0.02) = 0.003% HA THR 106 - HN VAL 94 22.58 +/- 7.00 1.984% * 0.0425% (0.37 1.0 0.02 0.02) = 0.001% HA ASP- 36 - HN VAL 94 12.53 +/- 3.36 2.292% * 0.0211% (0.18 1.0 0.02 0.02) = 0.001% HA GLU- 107 - HN VAL 94 21.76 +/- 7.58 0.837% * 0.0536% (0.46 1.0 0.02 0.02) = 0.001% HA VAL 122 - HN VAL 94 24.81 +/-11.10 0.566% * 0.0791% (0.69 1.0 0.02 0.02) = 0.001% HA ASN 119 - HN VAL 94 25.44 +/-10.81 0.828% * 0.0536% (0.46 1.0 0.02 0.02) = 0.001% HA PRO 52 - HN VAL 94 18.39 +/- 2.17 0.303% * 0.0928% (0.80 1.0 0.02 0.02) = 0.000% HB3 CYS 121 - HN VAL 94 25.37 +/-11.46 0.421% * 0.0536% (0.46 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HN VAL 94 19.20 +/- 2.18 0.272% * 0.0821% (0.71 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HN VAL 94 22.30 +/- 3.19 0.198% * 0.0928% (0.80 1.0 0.02 0.02) = 0.000% HA ASN 76 - HN VAL 94 19.08 +/- 2.62 0.306% * 0.0498% (0.43 1.0 0.02 0.02) = 0.000% HA CYS 121 - HN VAL 94 25.63 +/-11.38 0.391% * 0.0389% (0.34 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HN VAL 94 23.62 +/- 2.33 0.134% * 0.0849% (0.74 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN VAL 94 17.30 +/- 2.26 0.361% * 0.0185% (0.16 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN VAL 94 23.79 +/- 2.16 0.128% * 0.0236% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 508 (0.80, 8.21, 121.57 ppm): 7 chemical-shift based assignments, quality = 0.324, support = 4.74, residual support = 69.6: * QG1 VAL 94 - HN VAL 94 3.48 +/- 0.44 70.837% * 47.4169% (0.31 4.88 75.58) = 91.683% kept QD2 LEU 17 - HN VAL 94 8.53 +/- 1.29 5.809% * 51.1041% (0.50 3.26 4.00) = 8.103% kept QD2 LEU 90 - HN VAL 94 8.04 +/- 1.71 15.994% * 0.3758% (0.60 0.02 0.02) = 0.164% kept QD2 LEU 67 - HN VAL 94 11.61 +/- 1.19 2.176% * 0.4896% (0.78 0.02 0.02) = 0.029% QD1 ILE 100 - HN VAL 94 16.35 +/- 1.99 0.826% * 0.4323% (0.69 0.02 0.02) = 0.010% QD1 ILE 29 - HN VAL 94 11.46 +/- 1.55 2.330% * 0.0906% (0.14 0.02 0.02) = 0.006% QG1 VAL 13 - HN VAL 94 13.57 +/- 2.97 2.027% * 0.0906% (0.14 0.02 0.02) = 0.005% Distance limit 3.80 A violated in 0 structures by 0.01 A, kept. Peak 509 (8.21, 8.21, 121.57 ppm): 1 diagonal assignment: * HN VAL 94 - HN VAL 94 (0.69) kept Peak 510 (1.80, 8.21, 121.57 ppm): 12 chemical-shift based assignments, quality = 0.309, support = 3.17, residual support = 22.3: HB3 GLU- 18 - HN VAL 94 6.62 +/- 1.46 25.870% * 60.4534% (0.27 4.06 29.50) = 74.931% kept HG2 ARG+ 84 - HN VAL 94 8.53 +/- 2.81 15.129% * 12.3415% (0.30 0.75 1.23) = 8.946% kept HG2 PRO 31 - HN VAL 94 12.37 +/- 3.64 10.427% * 16.2702% (0.66 0.44 0.02) = 8.129% kept HB2 ARG+ 84 - HN VAL 94 7.09 +/- 2.80 24.602% * 6.0810% (0.33 0.34 1.23) = 7.168% kept HB3 LYS+ 108 - HN VAL 94 20.93 +/- 8.61 12.526% * 0.9627% (0.87 0.02 0.02) = 0.578% kept HG3 LYS+ 108 - HN VAL 94 21.43 +/- 8.51 3.743% * 0.3291% (0.30 0.02 0.02) = 0.059% HB2 GLU- 109 - HN VAL 94 22.79 +/- 7.71 1.829% * 0.5852% (0.53 0.02 0.02) = 0.051% HD3 LYS+ 72 - HN VAL 94 20.63 +/- 2.66 1.472% * 0.4696% (0.42 0.02 0.02) = 0.033% HD3 LYS+ 117 - HN VAL 94 24.24 +/- 9.26 2.248% * 0.2978% (0.27 0.02 0.02) = 0.032% HB3 LYS+ 63 - HN VAL 94 24.89 +/- 2.40 0.620% * 0.9627% (0.87 0.02 0.02) = 0.029% HG3 ARG+ 53 - HN VAL 94 22.05 +/- 2.28 0.905% * 0.5462% (0.49 0.02 0.02) = 0.024% HG3 LYS+ 63 - HN VAL 94 24.99 +/- 2.99 0.628% * 0.7006% (0.63 0.02 0.02) = 0.021% Distance limit 3.67 A violated in 9 structures by 1.54 A, kept. Peak 512 (1.69, 8.44, 121.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 513 (4.85, 8.49, 121.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 514 (1.77, 8.49, 121.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 515 (4.25, 8.49, 121.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 516 (4.36, 8.49, 121.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 517 (1.37, 8.21, 121.46 ppm): 16 chemical-shift based assignments, quality = 0.652, support = 1.39, residual support = 4.93: HB3 LEU 17 - HN VAL 94 10.44 +/- 1.36 8.154% * 60.8682% (0.65 2.40 4.00) = 41.318% kept HB3 LYS+ 20 - HN VAL 94 7.55 +/- 2.15 19.701% * 23.4767% (0.80 0.75 6.26) = 38.504% kept HD3 LYS+ 20 - HN VAL 94 8.02 +/- 3.10 20.587% * 8.0796% (0.28 0.75 6.26) = 13.847% kept HG3 LYS+ 81 - HN VAL 94 12.89 +/- 4.37 14.967% * 4.0208% (0.54 0.19 0.02) = 5.010% kept QB ALA 11 - HN VAL 94 10.15 +/- 3.29 12.371% * 0.6444% (0.83 0.02 0.02) = 0.664% kept QG2 THR 39 - HN VAL 94 13.48 +/- 2.65 6.220% * 0.6260% (0.80 0.02 0.02) = 0.324% kept HG2 LYS+ 78 - HN VAL 94 17.26 +/- 2.72 1.974% * 0.6919% (0.89 0.02 0.02) = 0.114% kept HG13 ILE 68 - HN VAL 94 16.99 +/- 1.25 1.579% * 0.5069% (0.65 0.02 0.02) = 0.067% HG13 ILE 68 - HN VAL 105 14.88 +/- 2.96 5.292% * 0.1298% (0.17 0.02 0.02) = 0.057% QB ALA 11 - HN VAL 105 19.26 +/- 5.81 2.227% * 0.1649% (0.21 0.02 0.02) = 0.031% HB3 LYS+ 20 - HN VAL 105 17.87 +/- 3.44 1.790% * 0.1602% (0.21 0.02 0.02) = 0.024% HD3 LYS+ 20 - HN VAL 105 16.47 +/- 4.35 2.706% * 0.0552% (0.07 0.02 0.02) = 0.012% HB3 LEU 17 - HN VAL 105 20.25 +/- 3.02 0.923% * 0.1298% (0.17 0.02 0.02) = 0.010% QG2 THR 39 - HN VAL 105 23.22 +/- 1.68 0.735% * 0.1602% (0.21 0.02 0.02) = 0.010% HG2 LYS+ 78 - HN VAL 105 27.50 +/- 2.51 0.410% * 0.1771% (0.23 0.02 0.02) = 0.006% HG3 LYS+ 81 - HN VAL 105 29.08 +/- 3.77 0.362% * 0.1084% (0.14 0.02 0.02) = 0.003% Reference assignment not found: QB ALA 93 - HN VAL 94 Distance limit 3.89 A violated in 9 structures by 1.35 A, kept. Peak 518 (1.84, 8.21, 121.46 ppm): 26 chemical-shift based assignments, quality = 0.496, support = 4.28, residual support = 68.8: * O HB VAL 94 - HN VAL 94 2.87 +/- 0.47 43.483% * 73.3917% (0.53 10.0 4.45 75.58) = 88.960% kept O HB2 PRO 104 - HN VAL 105 4.16 +/- 0.39 15.433% * 25.3799% (0.18 10.0 2.94 14.37) = 10.919% kept HB3 ARG+ 84 - HN VAL 94 7.68 +/- 2.80 10.132% * 0.3337% (0.14 1.0 0.34 1.23) = 0.094% HG2 PRO 112 - HN VAL 105 10.09 +/- 5.45 7.934% * 0.0444% (0.04 1.0 0.18 0.02) = 0.010% HB2 PRO 104 - HN VAL 94 24.65 +/- 6.15 1.791% * 0.0984% (0.72 1.0 0.02 0.02) = 0.005% HG3 LYS+ 108 - HN VAL 94 21.43 +/- 8.51 3.530% * 0.0283% (0.21 1.0 0.02 0.02) = 0.003% HB3 LYS+ 60 - HN VAL 105 17.58 +/- 5.90 2.892% * 0.0270% (0.20 1.0 0.02 0.02) = 0.002% HB2 PRO 59 - HN VAL 105 13.98 +/- 5.71 2.642% * 0.0212% (0.15 1.0 0.02 0.02) = 0.002% HG3 LYS+ 108 - HN VAL 105 9.51 +/- 2.28 6.200% * 0.0073% (0.05 1.0 0.02 0.02) = 0.001% HB3 LYS+ 72 - HN VAL 94 18.44 +/- 1.89 0.183% * 0.1017% (0.74 1.0 0.02 0.02) = 0.001% HB2 LYS+ 66 - HN VAL 94 19.72 +/- 1.62 0.159% * 0.1112% (0.81 1.0 0.02 0.02) = 0.000% HD2 PRO 59 - HN VAL 105 14.14 +/- 4.06 0.787% * 0.0177% (0.13 1.0 0.02 0.02) = 0.000% HD3 LYS+ 117 - HN VAL 94 24.24 +/- 9.26 0.431% * 0.0315% (0.23 1.0 0.02 0.02) = 0.000% HD3 LYS+ 117 - HN VAL 105 19.14 +/- 5.54 1.328% * 0.0081% (0.06 1.0 0.02 0.02) = 0.000% HD2 PRO 59 - HN VAL 94 21.39 +/- 1.92 0.151% * 0.0688% (0.50 1.0 0.02 0.02) = 0.000% HB VAL 94 - HN VAL 105 22.56 +/- 5.17 0.545% * 0.0189% (0.14 1.0 0.02 0.02) = 0.000% HB2 PRO 59 - HN VAL 94 23.53 +/- 2.28 0.115% * 0.0824% (0.60 1.0 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN VAL 105 16.67 +/- 3.51 0.293% * 0.0287% (0.21 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - HN VAL 94 21.40 +/- 7.11 0.397% * 0.0189% (0.14 1.0 0.02 0.02) = 0.000% HB3 LYS+ 60 - HN VAL 94 25.84 +/- 1.59 0.070% * 0.1047% (0.76 1.0 0.02 0.02) = 0.000% HD3 PRO 52 - HN VAL 94 15.58 +/- 2.03 0.416% * 0.0175% (0.13 1.0 0.02 0.02) = 0.000% HB3 LYS+ 72 - HN VAL 105 21.18 +/- 2.77 0.125% * 0.0262% (0.19 1.0 0.02 0.02) = 0.000% HD3 PRO 52 - HN VAL 105 15.85 +/- 2.57 0.581% * 0.0045% (0.03 1.0 0.02 0.02) = 0.000% HD3 LYS+ 72 - HN VAL 94 20.63 +/- 2.66 0.137% * 0.0175% (0.13 1.0 0.02 0.02) = 0.000% HD3 LYS+ 72 - HN VAL 105 21.67 +/- 3.83 0.142% * 0.0045% (0.03 1.0 0.02 0.02) = 0.000% HB3 ARG+ 84 - HN VAL 105 25.67 +/- 4.11 0.102% * 0.0051% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 519 (0.83, 8.21, 121.46 ppm): 16 chemical-shift based assignments, quality = 0.767, support = 4.81, residual support = 72.7: * QG1 VAL 94 - HN VAL 94 3.48 +/- 0.44 58.828% * 65.5432% (0.78 4.88 75.58) = 95.946% kept QD2 LEU 17 - HN VAL 94 8.53 +/- 1.29 4.835% * 32.5983% (0.58 3.26 4.00) = 3.922% kept QD2 LEU 90 - HN VAL 94 8.04 +/- 1.71 13.369% * 0.1629% (0.47 0.02 0.02) = 0.054% QD1 ILE 29 - HN VAL 94 11.46 +/- 1.55 1.931% * 0.3089% (0.89 0.02 0.02) = 0.015% QG1 VAL 13 - HN VAL 94 13.57 +/- 2.97 1.692% * 0.3089% (0.89 0.02 0.02) = 0.013% HG2 LYS+ 117 - HN VAL 105 19.36 +/- 6.28 6.885% * 0.0750% (0.22 0.02 0.02) = 0.013% HG2 LYS+ 117 - HN VAL 94 23.99 +/- 9.61 1.676% * 0.2928% (0.85 0.02 0.02) = 0.012% QG2 VAL 13 - HN VAL 94 12.81 +/- 2.81 1.899% * 0.2248% (0.65 0.02 0.02) = 0.011% QD2 LEU 67 - HN VAL 94 11.61 +/- 1.19 1.803% * 0.0861% (0.25 0.02 0.02) = 0.004% QD1 ILE 29 - HN VAL 105 12.93 +/- 2.03 1.950% * 0.0791% (0.23 0.02 0.02) = 0.004% QG1 VAL 94 - HN VAL 105 18.05 +/- 4.13 1.611% * 0.0687% (0.20 0.02 0.02) = 0.003% QD2 LEU 17 - HN VAL 105 15.78 +/- 2.66 1.011% * 0.0513% (0.15 0.02 0.02) = 0.001% QG2 VAL 13 - HN VAL 105 19.86 +/- 4.72 0.748% * 0.0575% (0.17 0.02 0.02) = 0.001% QG1 VAL 13 - HN VAL 105 20.70 +/- 4.59 0.539% * 0.0791% (0.23 0.02 0.02) = 0.001% QD2 LEU 67 - HN VAL 105 15.51 +/- 1.56 0.810% * 0.0220% (0.06 0.02 0.02) = 0.000% QD2 LEU 90 - HN VAL 105 23.29 +/- 4.60 0.411% * 0.0417% (0.12 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 520 (8.21, 8.21, 121.46 ppm): 2 diagonal assignments: * HN VAL 94 - HN VAL 94 (0.72) kept HN VAL 105 - HN VAL 105 (0.19) kept Peak 521 (4.34, 8.21, 121.46 ppm): 8 chemical-shift based assignments, quality = 0.249, support = 3.42, residual support = 14.1: * O HA ALA 93 - HN VAL 94 2.28 +/- 0.10 95.273% * 99.7138% (0.25 10.0 3.42 14.10) = 99.998% kept HA ILE 29 - HN VAL 94 12.10 +/- 2.41 1.271% * 0.0553% (0.14 1.0 0.02 0.02) = 0.001% HA2 GLY 26 - HN VAL 94 16.44 +/- 3.54 0.480% * 0.0894% (0.22 1.0 0.02 0.02) = 0.000% HA ALA 93 - HN VAL 105 25.16 +/- 6.09 0.896% * 0.0255% (0.06 1.0 0.02 0.02) = 0.000% HB THR 61 - HN VAL 105 19.27 +/- 4.54 1.010% * 0.0161% (0.04 1.0 0.02 0.02) = 0.000% HA2 GLY 26 - HN VAL 105 14.24 +/- 2.73 0.536% * 0.0229% (0.06 1.0 0.02 0.02) = 0.000% HA ILE 29 - HN VAL 105 16.41 +/- 3.11 0.442% * 0.0142% (0.04 1.0 0.02 0.02) = 0.000% HB THR 61 - HN VAL 94 24.08 +/- 2.31 0.091% * 0.0628% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 522 (4.55, 8.22, 121.46 ppm): 8 chemical-shift based assignments, quality = 0.516, support = 1.53, residual support = 2.63: HA LEU 17 - HN VAL 94 9.54 +/- 1.54 16.977% * 81.0724% (0.89 1.18 4.00) = 52.261% kept HA ALA 103 - HN VAL 105 4.51 +/- 0.54 75.913% * 16.5161% (0.11 1.92 1.13) = 47.607% kept HA LYS+ 78 - HN VAL 94 17.24 +/- 2.84 1.904% * 0.8682% (0.56 0.02 0.02) = 0.063% HA ALA 103 - HN VAL 94 24.06 +/- 4.44 1.485% * 0.6875% (0.44 0.02 0.02) = 0.039% HA LEU 17 - HN VAL 105 22.02 +/- 3.70 1.233% * 0.3433% (0.22 0.02 0.02) = 0.016% HA LYS+ 72 - HN VAL 94 19.57 +/- 1.71 1.044% * 0.2366% (0.15 0.02 0.02) = 0.009% HA LYS+ 78 - HN VAL 105 28.19 +/- 1.98 0.348% * 0.2168% (0.14 0.02 0.02) = 0.003% HA LYS+ 72 - HN VAL 105 19.64 +/- 2.54 1.096% * 0.0591% (0.04 0.02 0.02) = 0.002% Distance limit 4.73 A violated in 0 structures by 0.06 A, kept. Peak 523 (2.88, 8.22, 121.46 ppm): 6 chemical-shift based assignments, quality = 0.238, support = 0.02, residual support = 0.02: HE3 LYS+ 81 - HN VAL 94 14.35 +/- 3.82 23.775% * 29.4644% (0.31 0.02 0.02) = 45.227% kept HB2 HIS+ 98 - HN VAL 94 14.70 +/- 1.11 20.874% * 14.7295% (0.15 0.02 0.02) = 19.850% kept HB3 ASN 57 - HN VAL 94 22.91 +/- 2.70 6.348% * 35.8284% (0.37 0.02 0.02) = 14.684% kept HB3 ASN 57 - HN VAL 105 15.65 +/- 4.42 23.530% * 8.9446% (0.09 0.02 0.02) = 13.588% kept HB2 HIS+ 98 - HN VAL 105 14.51 +/- 2.21 22.933% * 3.6772% (0.04 0.02 0.02) = 5.445% kept HE3 LYS+ 81 - HN VAL 105 30.60 +/- 3.99 2.539% * 7.3559% (0.08 0.02 0.02) = 1.206% kept Distance limit 5.50 A violated in 17 structures by 4.73 A, eliminated. Peak unassigned. Peak 525 (8.81, 8.82, 121.40 ppm): 1 diagonal assignment: * HN LYS+ 32 - HN LYS+ 32 (0.89) kept Peak 526 (4.96, 8.82, 121.40 ppm): 5 chemical-shift based assignments, quality = 0.483, support = 1.9, residual support = 22.0: HA ALA 33 - HN LYS+ 32 4.48 +/- 0.10 89.330% * 94.9546% (0.48 1.90 22.08) = 99.827% kept HA HIS+ 98 - HN LYS+ 32 14.08 +/- 1.55 3.293% * 1.9442% (0.94 0.02 0.02) = 0.075% HA MET 97 - HN LYS+ 32 13.29 +/- 1.24 3.819% * 1.3295% (0.64 0.02 0.02) = 0.060% HA ILE 101 - HN LYS+ 32 17.12 +/- 1.92 1.858% * 1.4117% (0.68 0.02 0.02) = 0.031% HA SER 69 - HN LYS+ 32 17.34 +/- 1.73 1.699% * 0.3599% (0.17 0.02 0.02) = 0.007% Reference assignment not found: HA PRO 31 - HN LYS+ 32 Distance limit 3.72 A violated in 0 structures by 0.76 A, kept. Peak 527 (1.98, 8.82, 121.40 ppm): 12 chemical-shift based assignments, quality = 0.963, support = 0.69, residual support = 4.97: HB2 PRO 86 - HN LYS+ 32 10.03 +/- 6.12 28.967% * 77.0308% (0.99 0.72 5.26) = 94.540% kept HB2 PRO 35 - HN LYS+ 32 12.28 +/- 0.59 3.795% * 10.9121% (0.25 0.41 0.02) = 1.755% kept HB2 LYS+ 108 - HN LYS+ 32 18.48 +/- 8.32 16.126% * 1.9332% (0.89 0.02 0.02) = 1.321% kept HB3 GLU- 56 - HN LYS+ 32 17.39 +/- 5.00 12.345% * 2.1129% (0.98 0.02 0.02) = 1.105% kept HG2 PRO 112 - HN LYS+ 32 18.07 +/- 7.52 12.288% * 1.0291% (0.48 0.02 0.02) = 0.536% kept HB VAL 13 - HN LYS+ 32 10.78 +/- 2.57 8.320% * 0.7353% (0.34 0.02 0.02) = 0.259% kept HB2 HIS+ 14 - HN LYS+ 32 9.66 +/- 1.96 9.112% * 0.3775% (0.17 0.02 0.02) = 0.146% kept HB3 GLU- 109 - HN LYS+ 32 20.53 +/- 7.00 2.642% * 0.9664% (0.45 0.02 0.02) = 0.108% kept HG3 PRO 104 - HN LYS+ 32 23.07 +/- 5.13 0.854% * 1.9899% (0.92 0.02 0.02) = 0.072% HG3 PRO 116 - HN LYS+ 32 20.78 +/- 8.38 2.502% * 0.6653% (0.31 0.02 0.02) = 0.071% HB VAL 73 - HN LYS+ 32 21.60 +/- 1.83 0.618% * 1.8699% (0.86 0.02 0.02) = 0.049% HB3 MET 118 - HN LYS+ 32 22.88 +/- 8.25 2.430% * 0.3775% (0.17 0.02 0.02) = 0.039% Reference assignment not found: HB2 GLU- 18 - HN LYS+ 32 Distance limit 4.16 A violated in 4 structures by 1.04 A, kept. Peak 528 (1.58, 8.82, 121.40 ppm): 12 chemical-shift based assignments, quality = 0.755, support = 3.0, residual support = 42.4: * O HB3 LYS+ 32 - HN LYS+ 32 3.75 +/- 0.32 36.867% * 81.2637% (0.76 10.0 3.11 44.93) = 91.921% kept HG LEU 17 - HN LYS+ 32 5.10 +/- 1.72 22.659% * 6.8210% (0.86 1.0 1.48 2.83) = 4.742% kept HD3 LYS+ 32 - HN LYS+ 32 4.99 +/- 0.50 16.867% * 4.2027% (0.28 1.0 2.84 44.93) = 2.175% kept HB ILE 19 - HN LYS+ 32 7.25 +/- 0.66 5.361% * 5.9497% (0.89 1.0 1.25 2.52) = 0.979% kept HG12 ILE 29 - HN LYS+ 32 8.45 +/- 0.70 3.772% * 1.4438% (0.45 1.0 0.61 0.02) = 0.167% kept HB3 LEU 90 - HN LYS+ 32 10.33 +/- 3.67 5.992% * 0.0399% (0.37 1.0 0.02 0.02) = 0.007% HG13 ILE 29 - HN LYS+ 32 8.34 +/- 0.81 4.079% * 0.0296% (0.28 1.0 0.02 0.02) = 0.004% QB ALA 42 - HN LYS+ 32 11.56 +/- 0.63 1.300% * 0.0477% (0.45 1.0 0.02 0.02) = 0.002% HD3 LYS+ 60 - HN LYS+ 32 20.73 +/- 2.83 0.431% * 0.0851% (0.80 1.0 0.02 0.02) = 0.001% HD3 LYS+ 81 - HN LYS+ 32 17.63 +/- 2.44 0.414% * 0.0772% (0.72 1.0 0.02 0.02) = 0.001% HB3 PRO 52 - HN LYS+ 32 12.66 +/- 2.29 1.444% * 0.0186% (0.17 1.0 0.02 0.02) = 0.001% QG2 THR 24 - HN LYS+ 32 14.58 +/- 1.51 0.817% * 0.0210% (0.20 1.0 0.02 0.02) = 0.001% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 529 (4.46, 8.82, 121.40 ppm): 8 chemical-shift based assignments, quality = 0.484, support = 3.43, residual support = 44.9: * O HA LYS+ 32 - HN LYS+ 32 2.85 +/- 0.06 88.836% * 99.1044% (0.48 10.0 3.43 44.93) = 99.981% kept HA GLU- 50 - HN LYS+ 32 8.50 +/- 2.21 5.867% * 0.1879% (0.92 1.0 0.02 0.02) = 0.013% HA MET 118 - HN LYS+ 32 23.25 +/- 8.79 2.514% * 0.1556% (0.76 1.0 0.02 0.02) = 0.004% HA ILE 100 - HN LYS+ 32 18.01 +/- 1.14 0.368% * 0.1766% (0.86 1.0 0.02 0.02) = 0.001% HA GLN 102 - HN LYS+ 32 20.88 +/- 2.27 0.261% * 0.1766% (0.86 1.0 0.02 0.02) = 0.001% HA LYS+ 111 - HN LYS+ 32 19.67 +/- 7.12 1.565% * 0.0276% (0.13 1.0 0.02 0.02) = 0.000% HA MET 126 - HN LYS+ 32 29.44 +/- 9.70 0.194% * 0.1399% (0.68 1.0 0.02 0.02) = 0.000% HB THR 24 - HN LYS+ 32 17.70 +/- 1.45 0.394% * 0.0314% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 530 (4.73, 8.82, 121.40 ppm): 4 chemical-shift based assignments, quality = 0.456, support = 2.67, residual support = 7.54: HA2 GLY 30 - HN LYS+ 32 5.30 +/- 0.26 66.524% * 69.9269% (0.41 3.02 8.87) = 84.808% kept * HA LYS+ 20 - HN LYS+ 32 7.64 +/- 1.26 28.246% * 29.4377% (0.72 0.72 0.11) = 15.159% kept HA THR 39 - HN LYS+ 32 14.54 +/- 1.18 3.467% * 0.3845% (0.34 0.02 0.02) = 0.024% HA THR 61 - HN LYS+ 32 18.35 +/- 1.74 1.763% * 0.2509% (0.22 0.02 0.02) = 0.008% Distance limit 4.36 A violated in 0 structures by 0.78 A, kept. Peak 531 (8.96, 8.82, 121.40 ppm): 6 chemical-shift based assignments, quality = 0.848, support = 1.76, residual support = 2.71: T HN LEU 17 - HN LYS+ 32 4.27 +/- 1.39 46.283% * 55.9699% (1.00 10.00 1.58 2.83) = 62.559% kept * T HN ILE 19 - HN LYS+ 32 4.98 +/- 0.97 36.035% * 42.8367% (0.60 10.00 2.07 2.52) = 37.278% kept HN PHE 21 - HN LYS+ 32 8.29 +/- 0.64 8.410% * 0.5875% (0.56 1.00 0.29 0.02) = 0.119% kept T HN THR 96 - HN LYS+ 32 11.71 +/- 1.87 2.974% * 0.4851% (0.68 10.00 0.02 0.02) = 0.035% HN MET 97 - HN LYS+ 32 11.13 +/- 1.66 3.644% * 0.0668% (0.94 1.00 0.02 0.02) = 0.006% HN ARG+ 22 - HN LYS+ 32 12.26 +/- 0.70 2.653% * 0.0540% (0.76 1.00 0.02 0.02) = 0.003% Distance limit 4.40 A violated in 0 structures by 0.13 A, kept. Peak 532 (7.31, 8.82, 121.40 ppm): 7 chemical-shift based assignments, quality = 0.654, support = 2.8, residual support = 33.3: QD PHE 34 - HN LYS+ 32 5.91 +/- 0.37 29.144% * 51.3582% (0.86 2.87 33.33) = 54.019% kept * QE PHE 34 - HN LYS+ 32 5.47 +/- 0.80 37.017% * 19.2645% (0.41 2.27 33.33) = 25.737% kept HZ PHE 34 - HN LYS+ 32 6.78 +/- 0.76 19.719% * 28.2180% (0.41 3.32 33.33) = 20.082% kept HN ARG+ 84 - HN LYS+ 32 13.27 +/- 2.71 4.749% * 0.3908% (0.94 0.02 0.02) = 0.067% HN VAL 47 - HN LYS+ 32 11.38 +/- 0.89 4.257% * 0.3814% (0.92 0.02 0.02) = 0.059% HN ILE 48 - HN LYS+ 32 12.72 +/- 1.32 3.182% * 0.2174% (0.52 0.02 0.02) = 0.025% HZ2 TRP 51 - HN LYS+ 32 15.02 +/- 1.46 1.932% * 0.1698% (0.41 0.02 0.02) = 0.012% Distance limit 4.77 A violated in 0 structures by 0.27 A, kept. Peak 535 (0.94, 8.30, 121.53 ppm): 10 chemical-shift based assignments, quality = 0.37, support = 3.51, residual support = 32.4: * QG2 VAL 99 - HN VAL 99 2.46 +/- 0.64 70.606% * 65.5665% (0.36 3.68 34.64) = 93.430% kept HG12 ILE 68 - HN VAL 99 6.22 +/- 1.22 10.744% * 29.2061% (0.55 1.07 1.16) = 6.333% kept HG3 LYS+ 110 - HN VAL 99 16.62 +/- 5.54 6.117% * 0.4821% (0.49 0.02 0.02) = 0.060% QD1 LEU 17 - HN VAL 99 9.04 +/- 1.97 3.190% * 0.7519% (0.76 0.02 0.02) = 0.048% QG2 ILE 29 - HN VAL 99 8.71 +/- 0.85 3.194% * 0.6640% (0.67 0.02 0.02) = 0.043% QG2 VAL 73 - HN VAL 99 9.90 +/- 1.22 1.609% * 0.6895% (0.70 0.02 0.02) = 0.022% QG2 VAL 62 - HN VAL 99 11.62 +/- 1.97 1.391% * 0.7519% (0.76 0.02 0.02) = 0.021% QG2 VAL 105 - HN VAL 99 11.62 +/- 2.33 1.279% * 0.7338% (0.74 0.02 0.02) = 0.019% QG1 VAL 105 - HN VAL 99 11.33 +/- 2.11 1.185% * 0.7671% (0.77 0.02 0.02) = 0.018% QG2 VAL 80 - HN VAL 99 13.07 +/- 0.66 0.685% * 0.3869% (0.39 0.02 0.02) = 0.005% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 536 (2.16, 8.30, 121.53 ppm): 10 chemical-shift based assignments, quality = 0.309, support = 3.78, residual support = 34.6: * O HB VAL 99 - HN VAL 99 3.15 +/- 0.45 76.171% * 98.4807% (0.31 10.0 3.78 34.64) = 99.949% kept HB VAL 47 - HN VAL 99 8.86 +/- 1.25 4.317% * 0.2101% (0.66 1.0 0.02 0.02) = 0.012% HG2 PRO 104 - HN VAL 99 12.94 +/- 3.45 3.067% * 0.2601% (0.82 1.0 0.02 0.02) = 0.011% HG2 GLN 102 - HN VAL 99 9.75 +/- 1.28 3.894% * 0.1697% (0.53 1.0 0.02 0.02) = 0.009% HG2 PRO 112 - HN VAL 99 13.99 +/- 4.87 1.745% * 0.2511% (0.79 1.0 0.02 0.02) = 0.006% HB2 ASP- 28 - HN VAL 99 9.21 +/- 1.77 5.842% * 0.0584% (0.18 1.0 0.02 0.23) = 0.005% HB3 PRO 104 - HN VAL 99 13.52 +/- 2.94 1.915% * 0.1079% (0.34 1.0 0.02 0.02) = 0.003% HB2 ASP- 82 - HN VAL 99 13.98 +/- 1.66 1.222% * 0.1592% (0.50 1.0 0.02 0.02) = 0.003% HB3 LYS+ 78 - HN VAL 99 15.31 +/- 1.15 0.806% * 0.1697% (0.53 1.0 0.02 0.02) = 0.002% HB3 GLU- 75 - HN VAL 99 14.13 +/- 1.35 1.022% * 0.1331% (0.42 1.0 0.02 0.02) = 0.002% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 537 (4.92, 8.30, 121.53 ppm): 2 chemical-shift based assignments, quality = 0.261, support = 0.02, residual support = 2.01: HA ILE 101 - HN VAL 99 6.07 +/- 0.48 93.880% * 38.8041% (0.25 0.02 2.21) = 90.678% kept HA ALA 33 - HN VAL 99 15.71 +/- 0.94 6.120% * 61.1959% (0.39 0.02 0.02) = 9.322% kept Distance limit 3.68 A violated in 20 structures by 2.38 A, eliminated. Peak unassigned. Peak 538 (3.15, 8.30, 121.53 ppm): 6 chemical-shift based assignments, quality = 0.695, support = 3.75, residual support = 18.6: * HB3 HIS+ 98 - HN VAL 99 3.97 +/- 0.45 75.208% * 98.8992% (0.70 3.75 18.60) = 99.934% kept HE3 LYS+ 108 - HN VAL 99 15.65 +/- 5.20 16.086% * 0.1877% (0.25 0.02 0.02) = 0.041% HE3 LYS+ 72 - HN VAL 99 14.92 +/- 2.52 3.770% * 0.1690% (0.22 0.02 0.02) = 0.009% HB3 PHE 34 - HN VAL 99 14.73 +/- 0.79 1.642% * 0.3688% (0.49 0.02 0.02) = 0.008% HE3 LYS+ 117 - HN VAL 99 21.36 +/- 5.40 1.746% * 0.1877% (0.25 0.02 0.02) = 0.004% HD3 ARG+ 84 - HN VAL 99 16.25 +/- 1.79 1.548% * 0.1877% (0.25 0.02 0.02) = 0.004% Distance limit 4.53 A violated in 0 structures by 0.01 A, kept. Peak 539 (2.89, 8.30, 121.53 ppm): 3 chemical-shift based assignments, quality = 0.178, support = 3.75, residual support = 18.6: * HB2 HIS+ 98 - HN VAL 99 3.55 +/- 0.71 96.175% * 97.8946% (0.18 3.75 18.60) = 99.955% kept HB3 ASN 57 - HN VAL 99 14.11 +/- 2.43 3.052% * 1.1414% (0.39 0.02 0.02) = 0.037% HE3 LYS+ 81 - HN VAL 99 19.93 +/- 1.38 0.773% * 0.9640% (0.33 0.02 0.02) = 0.008% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 540 (1.66, 8.30, 121.53 ppm): 10 chemical-shift based assignments, quality = 0.556, support = 5.0, residual support = 30.5: HG2 ARG+ 22 - HN VAL 99 4.33 +/- 1.34 50.863% * 35.1074% (0.43 6.02 42.60) = 64.821% kept HB ILE 100 - HN VAL 99 6.71 +/- 0.35 13.041% * 41.9410% (0.81 3.86 13.49) = 19.855% kept HB3 MET 97 - HN VAL 99 6.81 +/- 0.76 19.089% * 21.9961% (0.76 2.15 1.09) = 15.242% kept HB3 LYS+ 66 - HN VAL 99 9.19 +/- 1.69 5.754% * 0.2197% (0.82 0.02 0.02) = 0.046% HG3 ARG+ 84 - HN VAL 99 14.88 +/- 1.16 1.345% * 0.2173% (0.81 0.02 0.02) = 0.011% HD3 LYS+ 55 - HN VAL 99 12.34 +/- 2.88 3.298% * 0.0756% (0.28 0.02 0.02) = 0.009% HG13 ILE 19 - HN VAL 99 10.87 +/- 0.78 3.036% * 0.0553% (0.21 0.02 0.02) = 0.006% HB3 LYS+ 81 - HN VAL 99 17.88 +/- 1.09 0.714% * 0.1610% (0.60 0.02 0.02) = 0.004% HB3 MET 126 - HN VAL 99 28.81 +/- 9.17 0.526% * 0.1923% (0.71 0.02 0.02) = 0.004% HG2 PRO 52 - HN VAL 99 12.14 +/- 1.73 2.335% * 0.0342% (0.13 0.02 0.18) = 0.003% Distance limit 4.54 A violated in 0 structures by 0.04 A, kept. Peak 541 (0.58, 8.31, 121.53 ppm): 3 chemical-shift based assignments, quality = 0.651, support = 3.94, residual support = 32.3: * QD1 LEU 23 - HN VAL 99 4.28 +/- 0.53 38.854% * 90.2017% (0.69 4.44 37.09) = 86.261% kept QD1 ILE 101 - HN VAL 99 3.41 +/- 1.36 59.813% * 9.3215% (0.41 0.78 2.21) = 13.723% kept QG2 VAL 122 - HN VAL 99 17.96 +/- 6.05 1.333% * 0.4768% (0.81 0.02 0.02) = 0.016% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 542 (4.98, 8.30, 121.53 ppm): 5 chemical-shift based assignments, quality = 0.143, support = 3.55, residual support = 18.1: * O HA HIS+ 98 - HN VAL 99 2.31 +/- 0.08 88.719% * 61.0661% (0.13 10.0 3.61 18.60) = 96.905% kept HA MET 97 - HN VAL 99 6.16 +/- 0.42 4.951% * 28.7107% (0.66 1.0 1.81 1.09) = 2.543% kept HA ILE 68 - HN VAL 99 7.50 +/- 0.86 3.401% * 6.3182% (0.43 1.0 0.61 1.16) = 0.384% kept HA SER 69 - HN VAL 99 8.81 +/- 1.19 2.539% * 3.6649% (0.79 1.0 0.19 0.02) = 0.166% kept HA PRO 31 - HN VAL 99 14.50 +/- 1.09 0.390% * 0.2400% (0.50 1.0 0.02 0.02) = 0.002% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 543 (4.76, 8.46, 121.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 544 (4.35, 8.46, 121.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 545 (8.08, 8.09, 121.23 ppm): 1 diagonal assignment: * HN LYS+ 110 - HN LYS+ 110 (0.86) kept Peak 546 (1.61, 8.09, 121.23 ppm): 10 chemical-shift based assignments, quality = 0.868, support = 3.91, residual support = 28.6: * HG2 LYS+ 110 - HN LYS+ 110 3.97 +/- 0.58 67.106% * 96.3774% (0.87 3.92 28.71) = 99.693% kept HG12 ILE 101 - HN LYS+ 110 13.36 +/- 4.18 12.302% * 1.1215% (0.42 0.09 0.02) = 0.213% kept HB VAL 122 - HN LYS+ 110 15.64 +/- 4.58 7.974% * 0.2591% (0.46 0.02 0.02) = 0.032% HB3 PRO 52 - HN LYS+ 110 14.90 +/- 4.58 3.794% * 0.4827% (0.85 0.02 0.02) = 0.028% HG LEU 23 - HN LYS+ 110 14.20 +/- 3.40 3.584% * 0.2025% (0.36 0.02 0.02) = 0.011% HD3 LYS+ 32 - HN LYS+ 110 20.85 +/- 5.98 1.094% * 0.4417% (0.78 0.02 0.02) = 0.007% HB ILE 68 - HN LYS+ 110 19.42 +/- 5.23 1.852% * 0.2591% (0.46 0.02 0.02) = 0.007% HB3 LYS+ 32 - HN LYS+ 110 21.16 +/- 6.39 1.398% * 0.2025% (0.36 0.02 0.02) = 0.004% HG LEU 43 - HN LYS+ 110 21.60 +/- 4.35 0.601% * 0.2591% (0.46 0.02 0.02) = 0.002% HG3 LYS+ 78 - HN LYS+ 110 28.62 +/- 5.97 0.296% * 0.3944% (0.70 0.02 0.02) = 0.002% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 547 (8.07, 8.08, 121.15 ppm): 1 diagonal assignment: * HN LYS+ 110 - HN LYS+ 110 (0.68) kept Peak 548 (2.21, 8.08, 121.15 ppm): 14 chemical-shift based assignments, quality = 0.615, support = 2.89, residual support = 9.4: * HG3 GLU- 109 - HN LYS+ 110 4.72 +/- 0.46 43.931% * 67.9197% (0.56 3.26 10.93) = 85.653% kept HG2 PRO 112 - HN LYS+ 110 7.46 +/- 1.89 18.066% * 26.8567% (0.98 0.73 0.26) = 13.928% kept HA1 GLY 58 - HN LYS+ 110 14.44 +/- 4.36 3.808% * 0.6967% (0.93 0.02 0.02) = 0.076% HG3 GLU- 18 - HN LYS+ 110 22.03 +/- 7.68 4.369% * 0.5897% (0.79 0.02 0.02) = 0.074% HG3 MET 97 - HN LYS+ 110 18.80 +/- 5.76 3.461% * 0.6967% (0.93 0.02 0.02) = 0.069% HG3 GLN 102 - HN LYS+ 110 15.09 +/- 4.89 3.319% * 0.5059% (0.68 0.02 0.02) = 0.048% HB2 PRO 52 - HN LYS+ 110 15.45 +/- 4.45 3.691% * 0.4170% (0.56 0.02 0.02) = 0.044% HB2 GLU- 50 - HN LYS+ 110 18.20 +/- 4.18 1.606% * 0.6389% (0.86 0.02 0.02) = 0.029% HB3 PRO 104 - HN LYS+ 110 12.46 +/- 3.57 7.460% * 0.1136% (0.15 0.02 0.02) = 0.024% HG3 GLN 16 - HN LYS+ 110 18.07 +/- 5.65 5.659% * 0.1136% (0.15 0.02 0.02) = 0.018% HG3 MET 126 - HN LYS+ 110 24.77 +/- 6.12 0.711% * 0.7300% (0.98 0.02 0.02) = 0.015% HB VAL 99 - HN LYS+ 110 15.28 +/- 3.89 2.820% * 0.1290% (0.17 0.02 0.02) = 0.010% HG2 MET 126 - HN LYS+ 110 24.44 +/- 6.03 0.643% * 0.4467% (0.60 0.02 0.02) = 0.008% HB3 GLU- 45 - HN LYS+ 110 22.61 +/- 3.53 0.455% * 0.1458% (0.20 0.02 0.02) = 0.002% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 549 (4.22, 8.08, 121.15 ppm): 10 chemical-shift based assignments, quality = 0.909, support = 2.73, residual support = 10.9: * O HA GLU- 109 - HN LYS+ 110 2.54 +/- 0.28 78.535% * 92.2804% (0.91 10.0 2.74 10.93) = 99.262% kept HA LYS+ 108 - HN LYS+ 110 6.38 +/- 0.44 5.506% * 5.0455% (0.48 1.0 2.07 0.39) = 0.380% kept HA GLU- 12 - HN LYS+ 110 20.72 +/- 7.91 11.327% * 2.2856% (0.98 1.0 0.46 0.02) = 0.355% kept HA GLU- 54 - HN LYS+ 110 15.38 +/- 5.43 2.076% * 0.0487% (0.48 1.0 0.02 0.02) = 0.001% HA GLU- 10 - HN LYS+ 110 21.15 +/- 8.37 0.795% * 0.0487% (0.48 1.0 0.02 0.02) = 0.001% HA SER 49 - HN LYS+ 110 19.08 +/- 4.14 0.341% * 0.0764% (0.75 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN LYS+ 110 15.96 +/- 5.28 0.829% * 0.0249% (0.25 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN LYS+ 110 19.89 +/- 4.39 0.296% * 0.0566% (0.56 1.0 0.02 0.02) = 0.000% HA ASP- 82 - HN LYS+ 110 27.56 +/- 6.39 0.155% * 0.0647% (0.64 1.0 0.02 0.02) = 0.000% HA ALA 42 - HN LYS+ 110 23.75 +/- 3.96 0.141% * 0.0687% (0.68 1.0 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 550 (1.61, 8.08, 121.15 ppm): 10 chemical-shift based assignments, quality = 0.984, support = 3.91, residual support = 28.6: * HG2 LYS+ 110 - HN LYS+ 110 3.97 +/- 0.58 67.106% * 96.2453% (0.99 3.92 28.71) = 99.673% kept HG12 ILE 101 - HN LYS+ 110 13.36 +/- 4.18 12.302% * 1.2079% (0.52 0.09 0.02) = 0.229% kept HB VAL 122 - HN LYS+ 110 15.64 +/- 4.58 7.974% * 0.2778% (0.56 0.02 0.02) = 0.034% HB3 PRO 52 - HN LYS+ 110 14.90 +/- 4.58 3.794% * 0.4736% (0.95 0.02 0.02) = 0.028% HG LEU 23 - HN LYS+ 110 14.20 +/- 3.40 3.584% * 0.2200% (0.44 0.02 0.02) = 0.012% HB ILE 68 - HN LYS+ 110 19.42 +/- 5.23 1.852% * 0.2778% (0.56 0.02 0.02) = 0.008% HD3 LYS+ 32 - HN LYS+ 110 20.85 +/- 5.98 1.094% * 0.4257% (0.86 0.02 0.02) = 0.007% HB3 LYS+ 32 - HN LYS+ 110 21.16 +/- 6.39 1.398% * 0.1842% (0.37 0.02 0.02) = 0.004% HG LEU 43 - HN LYS+ 110 21.60 +/- 4.35 0.601% * 0.2778% (0.56 0.02 0.02) = 0.003% HG3 LYS+ 78 - HN LYS+ 110 28.62 +/- 5.97 0.296% * 0.4099% (0.82 0.02 0.02) = 0.002% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 551 (4.75, 8.08, 121.15 ppm): 2 chemical-shift based assignments, quality = 0.152, support = 0.02, residual support = 0.02: HA LYS+ 20 - HN LYS+ 110 17.32 +/- 5.23 57.861% * 43.5910% (0.13 0.02 0.02) = 51.482% kept HA ASN 15 - HN LYS+ 110 20.30 +/- 6.24 42.139% * 56.4090% (0.17 0.02 0.02) = 48.518% kept Distance limit 4.84 A violated in 19 structures by 11.06 A, eliminated. Peak unassigned. Peak 554 (2.02, 8.21, 121.12 ppm): 30 chemical-shift based assignments, quality = 0.436, support = 3.02, residual support = 15.8: HB2 GLU- 18 - HN VAL 94 6.61 +/- 1.85 13.832% * 45.6974% (0.15 5.27 29.50) = 53.522% kept HG3 PRO 112 - HN VAL 105 9.86 +/- 5.92 13.777% * 25.7715% (0.77 0.58 0.02) = 30.065% kept HB3 GLU- 107 - HN VAL 105 7.24 +/- 1.63 10.014% * 10.3780% (0.92 0.20 0.14) = 8.800% kept HG2 PRO 112 - HN VAL 105 10.09 +/- 5.45 8.849% * 5.7536% (0.55 0.18 0.02) = 4.311% kept HG3 PRO 86 - HN VAL 94 7.45 +/- 2.26 9.724% * 0.8988% (0.03 0.51 0.89) = 0.740% kept HB3 GLU- 10 - HN VAL 105 22.93 +/- 8.28 6.267% * 0.9790% (0.85 0.02 0.02) = 0.520% kept HB3 GLU- 54 - HN VAL 105 15.38 +/- 5.55 6.720% * 0.8858% (0.77 0.02 0.02) = 0.504% kept HG2 PRO 116 - HN VAL 105 16.64 +/- 5.04 5.322% * 1.0512% (0.91 0.02 0.02) = 0.474% kept HG3 GLU- 64 - HN VAL 105 15.97 +/- 5.90 5.556% * 0.8492% (0.74 0.02 0.02) = 0.400% kept HB3 GLU- 64 - HN VAL 105 14.54 +/- 5.79 3.049% * 0.9790% (0.85 0.02 0.02) = 0.253% kept HB3 LYS+ 110 - HN VAL 105 11.60 +/- 3.91 2.744% * 0.5162% (0.45 0.02 0.02) = 0.120% kept HB3 PRO 31 - HN VAL 94 10.18 +/- 4.05 4.438% * 0.1930% (0.17 0.02 0.02) = 0.073% HB3 PRO 31 - HN VAL 105 21.89 +/- 5.04 0.438% * 1.0235% (0.89 0.02 0.02) = 0.038% HB3 MET 118 - HN VAL 105 20.60 +/- 5.73 0.475% * 0.8105% (0.71 0.02 0.02) = 0.033% HB3 GLU- 10 - HN VAL 94 12.79 +/- 3.71 1.392% * 0.1846% (0.16 0.02 0.02) = 0.022% HB3 GLU- 107 - HN VAL 94 21.58 +/- 7.54 1.225% * 0.1995% (0.17 0.02 0.02) = 0.021% HB2 GLU- 18 - HN VAL 105 24.31 +/- 4.18 0.250% * 0.9199% (0.80 0.02 0.02) = 0.019% HB2 HIS+ 14 - HN VAL 105 24.87 +/- 4.93 0.200% * 0.8105% (0.71 0.02 0.02) = 0.014% HG2 PRO 116 - HN VAL 94 23.55 +/- 8.84 0.714% * 0.1982% (0.17 0.02 0.02) = 0.012% HB3 MET 118 - HN VAL 94 25.10 +/- 9.97 0.902% * 0.1528% (0.13 0.02 0.02) = 0.012% HB2 HIS+ 14 - HN VAL 94 14.92 +/- 2.78 0.799% * 0.1528% (0.13 0.02 0.02) = 0.010% HB3 LYS+ 110 - HN VAL 94 22.68 +/- 7.98 1.008% * 0.0973% (0.08 0.02 0.02) = 0.008% HG3 PRO 112 - HN VAL 94 21.80 +/- 6.98 0.527% * 0.1670% (0.15 0.02 0.02) = 0.007% HG3 PRO 86 - HN VAL 105 25.27 +/- 6.13 0.316% * 0.1857% (0.16 0.02 0.02) = 0.005% HG2 PRO 112 - HN VAL 94 21.40 +/- 7.11 0.460% * 0.1189% (0.10 0.02 0.02) = 0.005% HB3 GLU- 75 - HN VAL 105 24.45 +/- 1.90 0.119% * 0.4326% (0.38 0.02 0.02) = 0.004% HB3 GLU- 54 - HN VAL 94 20.81 +/- 3.25 0.237% * 0.1670% (0.15 0.02 0.02) = 0.003% HB3 GLU- 75 - HN VAL 94 18.15 +/- 2.69 0.369% * 0.0816% (0.07 0.02 0.02) = 0.003% HB3 GLU- 64 - HN VAL 94 23.14 +/- 2.06 0.146% * 0.1846% (0.16 0.02 0.02) = 0.002% HG3 GLU- 64 - HN VAL 94 24.15 +/- 2.05 0.128% * 0.1601% (0.14 0.02 0.02) = 0.002% Distance limit 3.79 A violated in 0 structures by 0.16 A, kept. Peak 555 (4.38, 8.22, 121.12 ppm): 28 chemical-shift based assignments, quality = 0.484, support = 3.85, residual support = 14.4: * O HA PRO 104 - HN VAL 105 2.70 +/- 0.46 51.920% * 93.9492% (0.49 10.0 3.87 14.37) = 99.209% kept HA THR 95 - HN VAL 94 5.12 +/- 0.31 9.519% * 3.0773% (0.12 1.0 2.73 30.04) = 0.596% kept HA SER 88 - HN VAL 94 8.76 +/- 2.53 7.771% * 1.0595% (0.19 1.0 0.59 0.02) = 0.167% kept HA LYS+ 60 - HN VAL 105 17.02 +/- 5.41 1.886% * 0.1612% (0.84 1.0 0.02 0.02) = 0.006% HA SER 27 - HN VAL 105 13.57 +/- 3.51 1.008% * 0.1826% (0.95 1.0 0.02 0.02) = 0.004% HA PRO 112 - HN VAL 105 11.56 +/- 4.59 2.302% * 0.0596% (0.31 1.0 0.02 0.02) = 0.003% HA ALA 37 - HN VAL 94 15.78 +/- 4.14 3.043% * 0.0343% (0.18 1.0 0.02 0.02) = 0.002% HA PRO 86 - HN VAL 94 6.26 +/- 2.01 13.261% * 0.0073% (0.04 1.0 0.02 0.89) = 0.002% HA ALA 91 - HN VAL 94 8.25 +/- 0.36 2.328% * 0.0370% (0.19 1.0 0.02 0.02) = 0.002% HA ASN 57 - HN VAL 105 15.86 +/- 4.35 0.544% * 0.1249% (0.65 1.0 0.02 0.02) = 0.001% HA SER 88 - HN VAL 105 26.80 +/- 6.35 0.333% * 0.1863% (0.97 1.0 0.02 0.02) = 0.001% HB THR 61 - HN VAL 105 19.27 +/- 4.54 0.543% * 0.1093% (0.57 1.0 0.02 0.02) = 0.001% HA TRP 51 - HN VAL 105 16.02 +/- 2.24 0.294% * 0.1546% (0.80 1.0 0.02 0.02) = 0.001% HA2 GLY 26 - HN VAL 105 14.24 +/- 2.73 0.445% * 0.0865% (0.45 1.0 0.02 0.02) = 0.001% HA PRO 116 - HN VAL 105 17.91 +/- 4.62 0.507% * 0.0481% (0.25 1.0 0.02 0.02) = 0.000% HA SER 27 - HN VAL 94 14.61 +/- 3.55 0.693% * 0.0351% (0.18 1.0 0.02 0.02) = 0.000% HA ALA 91 - HN VAL 105 29.04 +/- 5.95 0.111% * 0.1926% (1.00 1.0 0.02 0.02) = 0.000% HA THR 95 - HN VAL 105 22.50 +/- 3.81 0.153% * 0.1171% (0.61 1.0 0.02 0.02) = 0.000% HA TRP 51 - HN VAL 94 15.47 +/- 1.80 0.384% * 0.0297% (0.15 1.0 0.02 0.02) = 0.000% HA PRO 116 - HN VAL 94 24.96 +/-10.01 1.195% * 0.0093% (0.05 1.0 0.02 0.02) = 0.000% HA PRO 86 - HN VAL 105 24.44 +/- 4.90 0.259% * 0.0382% (0.20 1.0 0.02 0.02) = 0.000% HA PRO 104 - HN VAL 94 24.32 +/- 5.75 0.492% * 0.0181% (0.09 1.0 0.02 0.02) = 0.000% HA ALA 37 - HN VAL 105 30.03 +/- 2.79 0.048% * 0.1782% (0.92 1.0 0.02 0.02) = 0.000% HA2 GLY 26 - HN VAL 94 16.44 +/- 3.54 0.420% * 0.0166% (0.09 1.0 0.02 0.02) = 0.000% HA ASN 57 - HN VAL 94 22.93 +/- 3.48 0.145% * 0.0240% (0.12 1.0 0.02 0.02) = 0.000% HA LYS+ 60 - HN VAL 94 24.87 +/- 1.62 0.084% * 0.0310% (0.16 1.0 0.02 0.02) = 0.000% HB THR 61 - HN VAL 94 24.08 +/- 2.31 0.110% * 0.0210% (0.11 1.0 0.02 0.02) = 0.000% HA PRO 112 - HN VAL 94 22.77 +/- 7.08 0.202% * 0.0115% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.07 A, kept. Peak 556 (0.89, 8.22, 121.12 ppm): 18 chemical-shift based assignments, quality = 0.302, support = 0.316, residual support = 0.02: QG2 VAL 80 - HN VAL 94 8.62 +/- 3.19 16.197% * 12.4834% (0.04 0.73 0.02) = 32.369% kept QG1 VAL 80 - HN VAL 94 9.12 +/- 2.34 8.888% * 20.7086% (0.19 0.25 0.02) = 29.466% kept QG1 VAL 47 - HN VAL 105 12.95 +/- 1.99 5.342% * 8.0984% (0.90 0.02 0.02) = 6.926% kept HG3 LYS+ 117 - HN VAL 105 19.04 +/- 6.04 6.227% * 6.9010% (0.76 0.02 0.02) = 6.879% kept QG2 VAL 87 - HN VAL 94 6.94 +/- 1.77 22.697% * 1.6432% (0.18 0.02 0.02) = 5.971% kept QD1 LEU 67 - HN VAL 105 14.76 +/- 2.11 2.979% * 7.5426% (0.84 0.02 0.02) = 3.597% kept QG2 VAL 125 - HN VAL 105 20.10 +/- 5.72 2.895% * 6.2028% (0.69 0.02 0.02) = 2.875% kept QG2 VAL 87 - HN VAL 105 21.15 +/- 5.78 1.679% * 8.5421% (0.95 0.02 0.02) = 2.296% kept QG2 ILE 100 - HN VAL 105 10.02 +/- 1.34 8.585% * 1.3933% (0.15 0.02 0.02) = 1.915% kept QG2 VAL 40 - HN VAL 105 19.11 +/- 1.47 1.158% * 8.5421% (0.95 0.02 0.02) = 1.584% kept QG1 VAL 80 - HN VAL 105 20.48 +/- 1.97 0.939% * 8.7146% (0.97 0.02 0.02) = 1.310% kept QG1 VAL 47 - HN VAL 94 12.53 +/- 1.74 5.200% * 1.5579% (0.17 0.02 0.02) = 1.297% kept QG2 VAL 125 - HN VAL 94 23.03 +/-10.11 5.916% * 1.1932% (0.13 0.02 0.02) = 1.130% kept QD1 LEU 67 - HN VAL 94 12.42 +/- 1.08 4.237% * 1.4509% (0.16 0.02 0.02) = 0.984% kept QG2 VAL 40 - HN VAL 94 12.48 +/- 1.89 3.387% * 1.6432% (0.18 0.02 0.02) = 0.891% kept QG2 VAL 80 - HN VAL 105 22.05 +/- 2.65 0.804% * 1.7870% (0.20 0.02 0.02) = 0.230% kept HG3 LYS+ 117 - HN VAL 94 23.83 +/- 9.42 0.935% * 1.3275% (0.15 0.02 0.02) = 0.199% kept QG2 ILE 100 - HN VAL 94 16.80 +/- 1.58 1.935% * 0.2680% (0.03 0.02 0.02) = 0.083% Distance limit 3.85 A violated in 11 structures by 1.64 A, kept. Not enough total support, support cutoff is 0.54 Peak unassigned. Peak 557 (8.21, 8.22, 121.12 ppm): 2 diagonal assignments: * HN VAL 105 - HN VAL 105 (0.92) kept HN VAL 94 - HN VAL 94 (0.17) kept Peak 558 (2.16, 8.22, 121.12 ppm): 20 chemical-shift based assignments, quality = 0.583, support = 2.87, residual support = 14.2: O HB3 PRO 104 - HN VAL 105 4.38 +/- 0.47 30.083% * 74.0547% (0.49 10.0 2.87 14.37) = 80.923% kept * HG2 PRO 104 - HN VAL 105 4.99 +/- 0.79 21.682% * 22.9540% (1.00 1.0 3.02 14.37) = 18.078% kept HG2 PRO 112 - HN VAL 105 10.09 +/- 5.45 15.046% * 1.3329% (0.96 1.0 0.18 0.02) = 0.729% kept HG2 GLN 102 - HN VAL 105 8.06 +/- 1.30 6.852% * 1.0051% (0.73 1.0 0.18 0.42) = 0.250% kept HB VAL 99 - HN VAL 105 12.65 +/- 1.55 1.595% * 0.0682% (0.45 1.0 0.02 0.02) = 0.004% HB VAL 47 - HN VAL 105 17.25 +/- 2.46 0.643% * 0.1105% (0.73 1.0 0.02 0.02) = 0.003% HB2 ASP- 28 - HN VAL 105 16.29 +/- 4.25 2.403% * 0.0266% (0.18 1.0 0.02 0.02) = 0.002% HB3 PRO 104 - HN VAL 94 24.67 +/- 6.22 3.817% * 0.0142% (0.09 1.0 0.02 0.02) = 0.002% HB2 ASP- 28 - HN VAL 94 9.90 +/- 3.66 10.092% * 0.0051% (0.03 1.0 0.02 0.02) = 0.002% HG2 PRO 104 - HN VAL 94 24.60 +/- 5.57 1.333% * 0.0293% (0.19 1.0 0.02 0.02) = 0.001% HB2 ASP- 82 - HN VAL 94 13.32 +/- 2.29 1.552% * 0.0201% (0.13 1.0 0.02 0.02) = 0.001% HG2 PRO 112 - HN VAL 94 21.40 +/- 7.11 0.798% * 0.0281% (0.18 1.0 0.02 0.02) = 0.001% HB VAL 47 - HN VAL 94 15.18 +/- 2.36 0.966% * 0.0213% (0.14 1.0 0.02 0.02) = 0.001% HB2 ASP- 82 - HN VAL 105 25.19 +/- 2.76 0.191% * 0.1045% (0.69 1.0 0.02 0.02) = 0.001% HB3 LYS+ 78 - HN VAL 94 15.62 +/- 2.53 0.865% * 0.0166% (0.11 1.0 0.02 0.02) = 0.001% HB3 GLU- 75 - HN VAL 105 24.45 +/- 1.90 0.186% * 0.0741% (0.49 1.0 0.02 0.02) = 0.000% HB3 LYS+ 78 - HN VAL 105 26.29 +/- 2.22 0.155% * 0.0861% (0.57 1.0 0.02 0.02) = 0.000% HB VAL 99 - HN VAL 94 15.16 +/- 1.46 0.818% * 0.0131% (0.09 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HN VAL 94 18.15 +/- 2.69 0.560% * 0.0142% (0.09 1.0 0.02 0.02) = 0.000% HG2 GLN 102 - HN VAL 94 22.43 +/- 3.08 0.364% * 0.0213% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 560 (4.10, 8.22, 121.12 ppm): 12 chemical-shift based assignments, quality = 0.723, support = 0.02, residual support = 0.02: HA THR 24 - HN VAL 105 10.23 +/- 2.59 27.951% * 13.0101% (0.73 0.02 0.02) = 40.100% kept HA LYS+ 63 - HN VAL 105 18.03 +/- 5.14 10.633% * 17.5618% (0.98 0.02 0.02) = 20.592% kept HA ALA 70 - HN VAL 105 20.09 +/- 2.76 4.689% * 17.7581% (0.99 0.02 0.02) = 9.183% kept HA ARG+ 53 - HN VAL 105 16.39 +/- 3.85 11.083% * 4.9815% (0.28 0.02 0.02) = 6.088% kept HB3 SER 49 - HN VAL 105 21.11 +/- 2.94 3.754% * 14.4873% (0.81 0.02 0.02) = 5.997% kept HA THR 46 - HN VAL 105 21.49 +/- 2.44 3.362% * 16.0682% (0.90 0.02 0.02) = 5.958% kept HA ALA 70 - HN VAL 94 15.55 +/- 2.76 10.192% * 3.4160% (0.19 0.02 0.02) = 3.839% kept HA THR 46 - HN VAL 94 16.26 +/- 1.69 8.380% * 3.0909% (0.17 0.02 0.02) = 2.856% kept HB3 SER 49 - HN VAL 94 17.30 +/- 2.26 6.999% * 2.7868% (0.16 0.02 0.02) = 2.151% kept HA THR 24 - HN VAL 94 18.50 +/- 2.51 6.367% * 2.5027% (0.14 0.02 0.02) = 1.757% kept HA LYS+ 63 - HN VAL 94 24.07 +/- 2.58 2.929% * 3.3783% (0.19 0.02 0.02) = 1.091% kept HA ARG+ 53 - HN VAL 94 20.81 +/- 2.09 3.659% * 0.9583% (0.05 0.02 0.02) = 0.387% kept Distance limit 4.10 A violated in 20 structures by 4.81 A, eliminated. Peak unassigned. Peak 561 (4.20, 8.06, 121.15 ppm): 8 chemical-shift based assignments, quality = 0.186, support = 2.73, residual support = 10.9: * O HA GLU- 109 - HN LYS+ 110 2.54 +/- 0.28 85.390% * 95.1113% (0.18 10.0 2.74 10.93) = 99.369% kept HA GLU- 12 - HN LYS+ 110 20.72 +/- 7.91 12.331% * 4.1609% (0.35 1.0 0.46 0.02) = 0.628% kept HA VAL 65 - HN LYS+ 110 17.62 +/- 4.63 1.028% * 0.0861% (0.17 1.0 0.02 0.02) = 0.001% HB3 SER 49 - HN LYS+ 110 19.89 +/- 4.39 0.322% * 0.1976% (0.38 1.0 0.02 0.02) = 0.001% HA ASP- 82 - HN LYS+ 110 27.56 +/- 6.39 0.169% * 0.2764% (0.54 1.0 0.02 0.02) = 0.001% HA SER 49 - HN LYS+ 110 19.08 +/- 4.14 0.371% * 0.0552% (0.11 1.0 0.02 0.02) = 0.000% HA VAL 73 - HN LYS+ 110 21.89 +/- 4.95 0.237% * 0.0695% (0.13 1.0 0.02 0.02) = 0.000% HA ALA 42 - HN LYS+ 110 23.75 +/- 3.96 0.153% * 0.0430% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 562 (1.95, 8.06, 121.15 ppm): 15 chemical-shift based assignments, quality = 0.369, support = 2.72, residual support = 10.4: * HB3 GLU- 109 - HN LYS+ 110 3.07 +/- 0.49 59.907% * 51.5080% (0.37 2.81 10.93) = 94.333% kept HG2 PRO 112 - HN LYS+ 110 7.46 +/- 1.89 12.052% * 7.5389% (0.21 0.73 0.26) = 2.778% kept HB VAL 13 - HN LYS+ 110 20.87 +/- 7.19 2.266% * 37.0938% (0.43 1.74 1.46) = 2.569% kept HG3 PRO 31 - HN LYS+ 110 19.09 +/- 7.01 12.996% * 0.5316% (0.54 0.02 0.02) = 0.211% kept HG3 PRO 116 - HN LYS+ 110 12.94 +/- 2.63 2.741% * 0.4450% (0.45 0.02 0.02) = 0.037% HB2 PRO 116 - HN LYS+ 110 14.64 +/- 2.99 1.465% * 0.3660% (0.37 0.02 0.02) = 0.016% HB3 LYS+ 55 - HN LYS+ 110 14.85 +/- 3.95 0.923% * 0.5328% (0.54 0.02 0.02) = 0.015% HB2 GLU- 10 - HN LYS+ 110 21.46 +/- 8.48 1.005% * 0.3660% (0.37 0.02 0.02) = 0.011% HG3 PRO 104 - HN LYS+ 110 12.94 +/- 3.57 2.663% * 0.1186% (0.12 0.02 0.02) = 0.010% HB2 PRO 35 - HN LYS+ 110 27.16 +/- 7.03 0.309% * 0.4778% (0.49 0.02 0.02) = 0.005% HB ILE 29 - HN LYS+ 110 16.56 +/- 4.20 0.787% * 0.1817% (0.18 0.02 0.02) = 0.004% HB2 LEU 23 - HN LYS+ 110 13.99 +/- 3.50 1.222% * 0.1054% (0.11 0.02 0.02) = 0.004% HB3 GLU- 56 - HN LYS+ 110 16.40 +/- 5.72 1.187% * 0.0822% (0.08 0.02 0.02) = 0.003% HB2 GLU- 75 - HN LYS+ 110 27.08 +/- 5.06 0.132% * 0.5040% (0.51 0.02 0.02) = 0.002% HB VAL 73 - HN LYS+ 110 22.66 +/- 5.29 0.346% * 0.1481% (0.15 0.02 0.02) = 0.002% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 563 (8.06, 8.06, 121.15 ppm): 1 diagonal assignment: * HN LYS+ 110 - HN LYS+ 110 (0.13) kept Peak 564 (0.82, 8.06, 121.15 ppm): 9 chemical-shift based assignments, quality = 0.349, support = 0.864, residual support = 1.27: QG1 VAL 13 - HN LYS+ 110 17.64 +/- 6.13 9.803% * 59.4697% (0.45 0.91 1.46) = 55.973% kept QG2 VAL 13 - HN LYS+ 110 17.03 +/- 6.02 10.754% * 29.4766% (0.18 1.11 1.46) = 30.434% kept QD1 ILE 100 - HN LYS+ 110 13.28 +/- 4.52 19.291% * 3.3382% (0.09 0.24 0.02) = 6.183% kept QD1 ILE 29 - HN LYS+ 110 12.79 +/- 2.83 14.960% * 1.3041% (0.45 0.02 0.02) = 1.873% kept QD2 LEU 90 - HN LYS+ 110 20.63 +/- 8.40 11.389% * 1.4002% (0.49 0.02 0.43) = 1.531% kept QD2 LEU 17 - HN LYS+ 110 14.75 +/- 3.82 8.376% * 1.5068% (0.52 0.02 0.02) = 1.212% kept QG1 VAL 94 - HN LYS+ 110 17.11 +/- 5.82 7.773% * 1.5475% (0.54 0.02 0.02) = 1.155% kept HG2 LYS+ 117 - HN LYS+ 110 16.64 +/- 3.88 12.017% * 0.9470% (0.33 0.02 0.02) = 1.093% kept QD2 LEU 67 - HN LYS+ 110 16.67 +/- 3.54 5.636% * 1.0100% (0.35 0.02 0.02) = 0.546% kept Distance limit 3.53 A violated in 14 structures by 4.55 A, kept. Peak 565 (4.00, 8.06, 121.15 ppm): 4 chemical-shift based assignments, quality = 0.418, support = 0.02, residual support = 0.295: HB THR 95 - HN LYS+ 110 21.58 +/- 6.24 28.044% * 32.3733% (0.51 0.02 0.02) = 37.590% kept HA1 GLY 92 - HN LYS+ 110 24.75 +/- 8.97 22.051% * 26.1539% (0.41 0.02 0.02) = 23.879% kept HA THR 38 - HN LYS+ 110 25.24 +/- 5.41 17.136% * 27.4034% (0.43 0.02 0.02) = 19.443% kept HA VAL 13 - HN LYS+ 110 20.78 +/- 7.46 32.768% * 14.0694% (0.22 0.02 1.46) = 19.089% kept Distance limit 3.88 A violated in 19 structures by 12.53 A, eliminated. Peak unassigned. Peak 566 (1.70, 7.96, 121.20 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 568 (4.75, 8.40, 121.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 570 (7.31, 7.32, 121.07 ppm): 1 diagonal assignment: * HN ARG+ 84 - HN ARG+ 84 (0.94) kept Peak 571 (7.66, 7.32, 121.07 ppm): 2 chemical-shift based assignments, quality = 0.945, support = 5.62, residual support = 23.6: * T HN TYR 83 - HN ARG+ 84 2.87 +/- 0.45 97.722% * 99.9603% (0.94 10.00 5.62 23.61) = 99.999% kept HD21 ASN 89 - HN ARG+ 84 13.33 +/- 3.50 2.278% * 0.0397% (0.37 1.00 0.02 0.02) = 0.001% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 572 (1.77, 7.32, 121.07 ppm): 13 chemical-shift based assignments, quality = 0.844, support = 5.46, residual support = 114.2: O HB2 ARG+ 84 - HN ARG+ 84 3.52 +/- 0.33 35.496% * 73.2976% (0.83 10.0 5.44 115.14) = 69.730% kept HG2 ARG+ 84 - HN ARG+ 84 2.95 +/- 0.74 51.638% * 21.2985% (0.87 1.0 5.60 115.14) = 29.476% kept HB3 GLU- 18 - HN ARG+ 84 9.49 +/- 2.25 5.819% * 5.0286% (0.90 1.0 1.28 2.34) = 0.784% kept HB2 LEU 17 - HN ARG+ 84 12.67 +/- 2.31 4.506% * 0.0568% (0.65 1.0 0.02 6.28) = 0.007% HB2 LYS+ 117 - HN ARG+ 84 25.32 +/-10.14 0.835% * 0.0329% (0.37 1.0 0.02 0.02) = 0.001% HG2 PRO 31 - HN ARG+ 84 17.61 +/- 2.92 0.319% * 0.0393% (0.45 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HN ARG+ 84 21.86 +/- 1.67 0.169% * 0.0703% (0.80 1.0 0.02 0.02) = 0.000% HB3 LEU 23 - HN ARG+ 84 18.28 +/- 1.29 0.264% * 0.0299% (0.34 1.0 0.02 0.02) = 0.000% HG3 ARG+ 53 - HN ARG+ 84 25.40 +/- 1.92 0.098% * 0.0568% (0.65 1.0 0.02 0.02) = 0.000% HB3 LYS+ 108 - HN ARG+ 84 23.36 +/- 6.84 0.411% * 0.0135% (0.15 1.0 0.02 0.02) = 0.000% HG3 LYS+ 63 - HN ARG+ 84 23.54 +/- 2.03 0.128% * 0.0427% (0.49 1.0 0.02 0.02) = 0.000% HB ILE 48 - HN ARG+ 84 19.74 +/- 0.90 0.203% * 0.0195% (0.22 1.0 0.02 0.02) = 0.000% HB3 LYS+ 63 - HN ARG+ 84 23.68 +/- 1.31 0.115% * 0.0135% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 573 (4.27, 7.32, 121.07 ppm): 19 chemical-shift based assignments, quality = 0.979, support = 5.86, residual support = 112.2: * O HA ARG+ 84 - HN ARG+ 84 2.88 +/- 0.09 65.577% * 87.4113% (0.98 10.0 5.95 115.14) = 97.183% kept HA SER 85 - HN ARG+ 84 4.86 +/- 0.25 14.144% * 11.6534% (0.98 1.0 2.67 9.52) = 2.794% kept HA VAL 122 - HN ARG+ 84 27.03 +/-11.70 7.239% * 0.0745% (0.83 1.0 0.02 0.02) = 0.009% HA VAL 94 - HN ARG+ 84 7.72 +/- 1.24 4.343% * 0.0861% (0.96 1.0 0.02 1.23) = 0.006% HA LEU 90 - HN ARG+ 84 12.85 +/- 2.78 1.425% * 0.0682% (0.76 1.0 0.02 0.02) = 0.002% HA GLU- 75 - HN ARG+ 84 13.59 +/- 1.26 0.698% * 0.0774% (0.87 1.0 0.02 0.02) = 0.001% HA CYS 121 - HN ARG+ 84 27.71 +/-11.87 1.375% * 0.0367% (0.41 1.0 0.02 0.02) = 0.001% HA ASP- 36 - HN ARG+ 84 11.11 +/- 2.20 1.741% * 0.0199% (0.22 1.0 0.02 0.02) = 0.001% HB3 CYS 121 - HN ARG+ 84 27.33 +/-11.79 0.618% * 0.0505% (0.57 1.0 0.02 0.02) = 0.001% HA ASN 76 - HN ARG+ 84 13.93 +/- 0.87 0.606% * 0.0469% (0.53 1.0 0.02 0.02) = 0.000% HA ASN 119 - HN ARG+ 84 27.06 +/-11.42 0.398% * 0.0505% (0.57 1.0 0.02 0.02) = 0.000% HA ALA 11 - HN ARG+ 84 18.26 +/- 3.40 0.406% * 0.0400% (0.45 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN ARG+ 84 21.56 +/- 1.40 0.167% * 0.0874% (0.98 1.0 0.02 0.02) = 0.000% HA GLU- 107 - HN ARG+ 84 23.91 +/- 6.21 0.285% * 0.0505% (0.57 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HN ARG+ 84 22.22 +/- 1.42 0.151% * 0.0800% (0.90 1.0 0.02 0.02) = 0.000% HA THR 106 - HN ARG+ 84 24.20 +/- 5.82 0.297% * 0.0400% (0.45 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HN ARG+ 84 24.12 +/- 2.78 0.133% * 0.0874% (0.98 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN ARG+ 84 18.57 +/- 1.96 0.275% * 0.0174% (0.20 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN ARG+ 84 24.34 +/- 2.38 0.125% * 0.0222% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 574 (1.87, 7.32, 121.07 ppm): 12 chemical-shift based assignments, quality = 0.922, support = 5.76, residual support = 115.1: O HB3 ARG+ 84 - HN ARG+ 84 3.20 +/- 0.41 82.916% * 99.3415% (0.92 10.0 5.77 115.14) = 99.987% kept HB VAL 94 - HN ARG+ 84 8.62 +/- 1.48 7.003% * 0.0933% (0.87 1.0 0.02 1.23) = 0.008% HG2 GLU- 18 - HN ARG+ 84 10.83 +/- 2.30 4.405% * 0.0268% (0.25 1.0 0.02 2.34) = 0.001% HB3 LYS+ 72 - HN ARG+ 84 13.18 +/- 1.91 1.629% * 0.0653% (0.61 1.0 0.02 0.02) = 0.001% HD3 PRO 52 - HN ARG+ 84 18.53 +/- 1.46 0.537% * 0.0965% (0.90 1.0 0.02 0.02) = 0.001% HG3 LYS+ 120 - HN ARG+ 84 28.48 +/-11.67 0.542% * 0.0739% (0.69 1.0 0.02 0.02) = 0.000% HB3 GLN 16 - HN ARG+ 84 15.76 +/- 2.66 1.168% * 0.0268% (0.25 1.0 0.02 0.02) = 0.000% HD2 PRO 59 - HN ARG+ 84 21.89 +/- 1.92 0.291% * 0.0965% (0.90 1.0 0.02 0.02) = 0.000% HB2 PRO 104 - HN ARG+ 84 25.52 +/- 5.22 0.287% * 0.0696% (0.65 1.0 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN ARG+ 84 16.98 +/- 1.31 0.671% * 0.0268% (0.25 1.0 0.02 0.02) = 0.000% HB3 LYS+ 60 - HN ARG+ 84 25.65 +/- 1.20 0.179% * 0.0609% (0.57 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - HN ARG+ 84 23.42 +/- 6.04 0.373% * 0.0219% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 575 (1.66, 7.32, 121.07 ppm): 10 chemical-shift based assignments, quality = 0.994, support = 5.74, residual support = 114.6: * HG3 ARG+ 84 - HN ARG+ 84 2.40 +/- 0.48 84.769% * 89.4363% (1.00 5.77 115.14) = 99.400% kept HB3 LYS+ 81 - HN ARG+ 84 6.63 +/- 0.52 4.804% * 9.1451% (0.57 1.04 24.71) = 0.576% kept HB3 MET 97 - HN ARG+ 84 7.96 +/- 1.37 5.225% * 0.2488% (0.80 0.02 0.02) = 0.017% HG13 ILE 19 - HN ARG+ 84 9.00 +/- 1.59 3.241% * 0.0479% (0.15 0.02 0.02) = 0.002% HG2 ARG+ 22 - HN ARG+ 84 14.60 +/- 2.19 0.678% * 0.2135% (0.69 0.02 0.02) = 0.002% HB3 LYS+ 66 - HN ARG+ 84 17.39 +/- 1.33 0.319% * 0.2869% (0.92 0.02 0.02) = 0.001% HB ILE 100 - HN ARG+ 84 18.82 +/- 1.51 0.266% * 0.2787% (0.90 0.02 0.02) = 0.001% HB3 MET 126 - HN ARG+ 84 32.91 +/-13.30 0.155% * 0.2257% (0.73 0.02 0.02) = 0.000% HG LEU 23 - HN ARG+ 84 17.11 +/- 1.26 0.379% * 0.0479% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 55 - HN ARG+ 84 21.63 +/- 2.19 0.165% * 0.0692% (0.22 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 576 (4.65, 7.32, 121.07 ppm): 4 chemical-shift based assignments, quality = 0.341, support = 5.05, residual support = 23.6: * O HA TYR 83 - HN ARG+ 84 2.55 +/- 0.29 96.377% * 99.5306% (0.34 10.0 5.05 23.61) = 99.995% kept HA LYS+ 120 - HN ARG+ 84 28.10 +/-11.66 0.870% * 0.2531% (0.87 1.0 0.02 0.02) = 0.002% HA PRO 35 - HN ARG+ 84 13.14 +/- 2.17 0.927% * 0.1652% (0.57 1.0 0.02 0.02) = 0.002% HA ASN 89 - HN ARG+ 84 12.25 +/- 3.13 1.826% * 0.0511% (0.17 1.0 0.02 0.02) = 0.001% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 577 (3.68, 7.32, 121.07 ppm): 3 chemical-shift based assignments, quality = 0.339, support = 2.98, residual support = 24.5: * HA LYS+ 81 - HN ARG+ 84 4.21 +/- 0.45 89.849% * 90.5515% (0.34 3.00 24.71) = 99.053% kept HB3 SER 69 - HN ARG+ 84 10.07 +/- 2.10 8.807% * 8.7210% (0.15 0.64 0.02) = 0.935% kept HB2 TRP 51 - HN ARG+ 84 18.03 +/- 1.52 1.344% * 0.7276% (0.41 0.02 0.02) = 0.012% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 578 (8.41, 8.42, 120.82 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 582 (8.62, 8.63, 120.72 ppm): 1 diagonal assignment: * HN SER 85 - HN SER 85 (0.92) kept Peak 583 (4.27, 8.63, 120.72 ppm): 19 chemical-shift based assignments, quality = 0.998, support = 3.8, residual support = 8.93: * O HA ARG+ 84 - HN SER 85 2.30 +/- 0.11 55.241% * 49.5916% (1.00 10.0 4.23 9.52) = 65.808% kept O HA SER 85 - HN SER 85 2.87 +/- 0.05 28.624% * 49.5916% (1.00 10.0 2.97 7.81) = 34.100% kept HA VAL 94 - HN SER 85 5.22 +/- 1.21 10.456% * 0.3521% (1.00 1.0 0.14 0.02) = 0.088% HA LEU 90 - HN SER 85 10.57 +/- 2.05 0.852% * 0.0430% (0.87 1.0 0.02 0.02) = 0.001% HA VAL 122 - HN SER 85 24.83 +/-11.08 0.615% * 0.0458% (0.92 1.0 0.02 0.02) = 0.001% HA ASP- 36 - HN SER 85 11.15 +/- 2.39 1.432% * 0.0153% (0.31 1.0 0.02 0.02) = 0.001% HA CYS 121 - HN SER 85 25.47 +/-11.52 0.510% * 0.0261% (0.53 1.0 0.02 0.02) = 0.000% HB3 CYS 121 - HN SER 85 25.16 +/-11.53 0.304% * 0.0341% (0.69 1.0 0.02 0.02) = 0.000% HA GLU- 107 - HN SER 85 21.78 +/- 6.73 0.319% * 0.0222% (0.45 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HN SER 85 15.65 +/- 1.25 0.186% * 0.0379% (0.76 1.0 0.02 0.02) = 0.000% HA ALA 11 - HN SER 85 15.09 +/- 3.29 0.347% * 0.0169% (0.34 1.0 0.02 0.02) = 0.000% HA THR 106 - HN SER 85 22.23 +/- 6.23 0.197% * 0.0281% (0.57 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN SER 85 18.95 +/- 1.48 0.108% * 0.0496% (1.00 1.0 0.02 0.02) = 0.000% HA ASN 119 - HN SER 85 24.96 +/-10.85 0.226% * 0.0222% (0.45 1.0 0.02 0.02) = 0.000% HA ASN 76 - HN SER 85 15.70 +/- 1.23 0.187% * 0.0204% (0.41 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HN SER 85 22.11 +/- 2.82 0.081% * 0.0458% (0.92 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HN SER 85 21.76 +/- 1.67 0.070% * 0.0397% (0.80 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN SER 85 16.65 +/- 2.24 0.183% * 0.0089% (0.18 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN SER 85 22.86 +/- 1.83 0.061% * 0.0087% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 584 (3.85, 8.63, 120.72 ppm): 10 chemical-shift based assignments, quality = 0.763, support = 2.97, residual support = 7.81: * O HB2 SER 85 - HN SER 85 2.84 +/- 0.48 83.121% * 99.4004% (0.76 10.0 2.97 7.81) = 99.985% kept HB3 SER 88 - HN SER 85 9.58 +/- 2.19 7.938% * 0.1041% (0.80 1.0 0.02 0.02) = 0.010% HA2 GLY 92 - HN SER 85 10.47 +/- 1.52 2.783% * 0.0362% (0.28 1.0 0.02 0.02) = 0.001% HA LYS+ 117 - HN SER 85 24.23 +/-10.41 0.838% * 0.1086% (0.83 1.0 0.02 0.02) = 0.001% HB3 SER 27 - HN SER 85 15.45 +/- 2.81 0.849% * 0.0633% (0.49 1.0 0.02 0.02) = 0.001% HD3 PRO 35 - HN SER 85 12.17 +/- 2.26 2.654% * 0.0201% (0.15 1.0 0.02 0.02) = 0.001% HB3 SER 77 - HN SER 85 17.02 +/- 0.81 0.446% * 0.0944% (0.73 1.0 0.02 0.02) = 0.001% HA2 GLY 114 - HN SER 85 23.49 +/- 8.25 0.436% * 0.0944% (0.73 1.0 0.02 0.02) = 0.000% HA GLU- 45 - HN SER 85 17.62 +/- 1.25 0.456% * 0.0583% (0.45 1.0 0.02 0.02) = 0.000% HD3 PRO 116 - HN SER 85 23.01 +/- 8.87 0.478% * 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 585 (4.84, 8.63, 120.72 ppm): 4 chemical-shift based assignments, quality = 0.455, support = 2.26, residual support = 3.88: HA GLU- 18 - HN SER 85 6.97 +/- 2.36 34.429% * 61.4178% (0.37 3.22 5.82) = 55.723% kept HA THR 96 - HN SER 85 5.58 +/- 2.57 50.210% * 31.5331% (0.57 1.09 1.53) = 41.723% kept HB THR 39 - HN SER 85 12.93 +/- 2.18 14.345% * 6.7350% (0.41 0.32 0.02) = 2.546% kept HA ASP- 115 - HN SER 85 23.70 +/- 8.97 1.016% * 0.3141% (0.31 0.02 0.02) = 0.008% Distance limit 4.30 A violated in 1 structures by 0.16 A, kept. Peak 586 (4.04, 8.63, 120.72 ppm): 6 chemical-shift based assignments, quality = 0.999, support = 2.8, residual support = 7.81: * O HB3 SER 85 - HN SER 85 2.81 +/- 0.49 89.823% * 99.7840% (1.00 10.0 2.80 7.81) = 99.993% kept HB THR 38 - HN SER 85 10.10 +/- 1.95 7.071% * 0.0685% (0.69 1.0 0.02 0.02) = 0.005% HA VAL 125 - HN SER 85 28.89 +/-11.77 1.298% * 0.0525% (0.53 1.0 0.02 0.02) = 0.001% HB2 SER 49 - HN SER 85 17.78 +/- 2.07 0.584% * 0.0447% (0.45 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN SER 85 16.65 +/- 2.24 0.754% * 0.0304% (0.30 1.0 0.02 0.02) = 0.000% HA VAL 13 - HN SER 85 18.20 +/- 2.25 0.471% * 0.0197% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 587 (1.75, 8.63, 120.72 ppm): 9 chemical-shift based assignments, quality = 0.325, support = 3.5, residual support = 8.57: HB2 ARG+ 84 - HN SER 85 3.82 +/- 0.52 46.408% * 28.8062% (0.28 3.69 9.52) = 51.271% kept HG2 ARG+ 84 - HN SER 85 5.28 +/- 0.52 18.645% * 38.4071% (0.31 4.43 9.52) = 27.464% kept HB3 GLU- 18 - HN SER 85 6.92 +/- 2.35 21.800% * 20.6306% (0.34 2.16 5.82) = 17.249% kept HB2 LEU 17 - HN SER 85 10.01 +/- 2.33 10.247% * 10.0885% (1.00 0.36 1.91) = 3.965% kept HB2 LYS+ 117 - HN SER 85 23.15 +/- 9.71 1.077% * 0.5180% (0.92 0.02 0.02) = 0.021% HB3 LEU 23 - HN SER 85 16.02 +/- 1.57 0.797% * 0.5033% (0.90 0.02 0.02) = 0.015% HB ILE 48 - HN SER 85 18.37 +/- 1.19 0.443% * 0.4289% (0.76 0.02 0.02) = 0.007% HD3 PRO 59 - HN SER 85 20.31 +/- 1.24 0.338% * 0.5308% (0.94 0.02 0.02) = 0.007% HG3 ARG+ 53 - HN SER 85 22.91 +/- 1.86 0.245% * 0.0866% (0.15 0.02 0.02) = 0.001% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 588 (1.89, 8.63, 120.72 ppm): 12 chemical-shift based assignments, quality = 0.575, support = 3.82, residual support = 9.11: HB3 ARG+ 84 - HN SER 85 4.02 +/- 0.47 66.954% * 68.9741% (0.53 4.18 9.52) = 89.149% kept HG2 GLU- 18 - HN SER 85 8.08 +/- 2.47 20.277% * 27.4273% (0.99 0.88 5.82) = 10.736% kept HB3 GLN 16 - HN SER 85 12.39 +/- 2.97 4.730% * 0.6222% (0.99 0.02 0.02) = 0.057% HB3 CYS 123 - HN SER 85 26.83 +/-11.55 1.559% * 0.5446% (0.87 0.02 0.02) = 0.016% HG3 LYS+ 120 - HN SER 85 26.39 +/-11.02 1.535% * 0.5027% (0.80 0.02 0.02) = 0.015% HD3 PRO 52 - HN SER 85 15.96 +/- 1.41 1.189% * 0.3554% (0.57 0.02 0.02) = 0.008% HB2 PRO 112 - HN SER 85 21.87 +/- 6.08 0.804% * 0.4207% (0.67 0.02 0.02) = 0.007% HB3 ARG+ 53 - HN SER 85 22.32 +/- 2.03 0.435% * 0.4559% (0.73 0.02 0.02) = 0.004% HG2 PRO 112 - HN SER 85 21.30 +/- 6.11 1.025% * 0.1561% (0.25 0.02 0.02) = 0.003% HB3 GLN 102 - HN SER 85 21.67 +/- 2.38 0.568% * 0.2815% (0.45 0.02 0.02) = 0.003% HD3 LYS+ 63 - HN SER 85 24.33 +/- 2.20 0.339% * 0.1746% (0.28 0.02 0.02) = 0.001% HD2 PRO 59 - HN SER 85 20.38 +/- 1.37 0.585% * 0.0850% (0.14 0.02 0.02) = 0.001% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 589 (4.70, 8.63, 120.72 ppm): 8 chemical-shift based assignments, quality = 0.203, support = 1.15, residual support = 0.603: HA TYR 83 - HN SER 85 5.43 +/- 0.49 36.720% * 66.0141% (0.15 1.26 0.66) = 90.753% kept HA THR 39 - HN SER 85 10.84 +/- 1.76 11.212% * 5.1843% (0.76 0.02 0.02) = 2.176% kept HA GLN 16 - HN SER 85 12.77 +/- 2.64 7.140% * 6.7687% (1.00 0.02 0.02) = 1.809% kept HA LYS+ 20 - HN SER 85 7.46 +/- 1.42 17.522% * 2.5460% (0.37 0.02 0.02) = 1.670% kept HA2 GLY 30 - HN SER 85 13.06 +/- 3.19 9.566% * 4.6598% (0.69 0.02 0.02) = 1.669% kept HA ASN 89 - HN SER 85 9.68 +/- 2.71 14.690% * 2.0938% (0.31 0.02 0.02) = 1.152% kept HA VAL 99 - HN SER 85 13.50 +/- 0.86 2.486% * 6.6494% (0.98 0.02 0.02) = 0.619% kept HA THR 61 - HN SER 85 21.56 +/- 1.92 0.665% * 6.0839% (0.90 0.02 0.02) = 0.151% kept Distance limit 4.93 A violated in 0 structures by 0.15 A, kept. Peak 590 (1.58, 7.98, 120.59 ppm): 11 chemical-shift based assignments, quality = 0.248, support = 4.94, residual support = 22.6: * QB ALA 42 - HN LEU 43 2.68 +/- 0.18 88.548% * 92.7341% (0.25 4.94 22.66) = 99.877% kept HB ILE 19 - HN LEU 43 7.89 +/- 0.52 3.752% * 1.0332% (0.68 0.02 0.02) = 0.047% HG LEU 17 - HN LEU 43 10.80 +/- 1.82 1.844% * 0.9731% (0.64 0.02 0.02) = 0.022% HB3 LYS+ 32 - HN LEU 43 12.35 +/- 1.29 1.023% * 1.4229% (0.94 0.02 0.02) = 0.018% HD3 LYS+ 32 - HN LEU 43 11.12 +/- 1.18 1.515% * 0.7322% (0.48 0.02 0.02) = 0.013% HD3 LYS+ 81 - HN LEU 43 13.12 +/- 0.84 0.795% * 0.7322% (0.48 0.02 0.02) = 0.007% HD3 LYS+ 60 - HN LEU 43 14.81 +/- 1.30 0.642% * 0.8516% (0.56 0.02 0.02) = 0.007% HG12 ILE 29 - HN LEU 43 12.62 +/- 1.06 0.909% * 0.3751% (0.25 0.02 0.02) = 0.004% HB3 PRO 52 - HN LEU 43 17.64 +/- 0.45 0.321% * 0.5131% (0.34 0.02 0.02) = 0.002% HB3 LEU 90 - HN LEU 43 18.28 +/- 3.54 0.411% * 0.2977% (0.20 0.02 0.02) = 0.001% HG2 LYS+ 110 - HN LEU 43 22.68 +/- 5.38 0.240% * 0.3349% (0.22 0.02 0.02) = 0.001% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 591 (-0.12, 7.97, 120.59 ppm): 1 chemical-shift based assignment, quality = 0.606, support = 7.4, residual support = 200.3: * QD1 LEU 43 - HN LEU 43 3.03 +/- 0.48 100.000% *100.0000% (0.61 7.40 200.30) = 100.000% kept Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 592 (2.09, 7.97, 120.59 ppm): 15 chemical-shift based assignments, quality = 0.5, support = 7.4, residual support = 200.3: * O HB3 LEU 43 - HN LEU 43 2.23 +/- 0.15 93.433% * 98.4376% (0.50 10.0 7.40 200.30) = 99.992% kept HB VAL 65 - HN LEU 43 10.05 +/- 1.75 1.593% * 0.1645% (0.83 1.0 0.02 0.02) = 0.003% HB3 GLU- 75 - HN LEU 43 10.59 +/- 1.15 1.141% * 0.1738% (0.88 1.0 0.02 0.02) = 0.002% HB VAL 62 - HN LEU 43 9.50 +/- 2.35 1.667% * 0.0387% (0.20 1.0 0.02 0.02) = 0.001% HD3 LYS+ 110 - HN LEU 43 22.64 +/- 6.08 0.252% * 0.1508% (0.77 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - HN LEU 43 19.95 +/- 5.08 0.243% * 0.1418% (0.72 1.0 0.02 0.02) = 0.000% HG2 GLN 16 - HN LEU 43 15.87 +/- 1.65 0.298% * 0.1125% (0.57 1.0 0.02 0.02) = 0.000% HB2 LYS+ 110 - HN LEU 43 21.98 +/- 5.30 0.201% * 0.1605% (0.81 1.0 0.02 0.02) = 0.000% HB2 MET 118 - HN LEU 43 25.17 +/- 6.46 0.111% * 0.1739% (0.88 1.0 0.02 0.02) = 0.000% HB VAL 125 - HN LEU 43 29.76 +/- 9.64 0.113% * 0.1678% (0.85 1.0 0.02 0.02) = 0.000% HB2 GLU- 56 - HN LEU 43 17.79 +/- 3.22 0.308% * 0.0537% (0.27 1.0 0.02 0.02) = 0.000% HB ILE 101 - HN LEU 43 16.55 +/- 1.12 0.243% * 0.0537% (0.27 1.0 0.02 0.02) = 0.000% HB VAL 87 - HN LEU 43 18.92 +/- 2.34 0.193% * 0.0593% (0.30 1.0 0.02 0.02) = 0.000% HB3 LYS+ 120 - HN LEU 43 26.23 +/- 7.79 0.107% * 0.0846% (0.43 1.0 0.02 0.02) = 0.000% HB VAL 105 - HN LEU 43 23.09 +/- 2.68 0.098% * 0.0268% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 593 (1.43, 7.97, 120.59 ppm): 15 chemical-shift based assignments, quality = 0.753, support = 2.58, residual support = 11.0: * QG2 THR 38 - HN LEU 43 3.30 +/- 0.34 59.306% * 39.7960% (0.79 2.25 6.57) = 77.014% kept HD3 LYS+ 44 - HN LEU 43 6.23 +/- 0.83 12.492% * 54.5217% (0.64 3.81 26.37) = 22.225% kept HG LEU 67 - HN LEU 43 6.38 +/- 1.19 11.102% * 1.1704% (0.15 0.34 6.13) = 0.424% kept QB ALA 37 - HN LEU 43 8.10 +/- 0.47 4.611% * 1.7562% (0.27 0.29 0.02) = 0.264% kept HG3 LYS+ 55 - HN LEU 43 16.78 +/- 3.22 1.191% * 0.3866% (0.87 0.02 0.02) = 0.015% HG13 ILE 48 - HN LEU 43 9.26 +/- 1.34 3.474% * 0.0878% (0.20 0.02 0.02) = 0.010% QB ALA 91 - HN LEU 43 15.50 +/- 2.45 0.895% * 0.3295% (0.74 0.02 0.02) = 0.010% HG3 ARG+ 22 - HN LEU 43 15.65 +/- 0.90 0.627% * 0.3866% (0.87 0.02 0.02) = 0.008% HG LEU 90 - HN LEU 43 18.55 +/- 3.56 0.467% * 0.3731% (0.83 0.02 0.02) = 0.006% HG3 LYS+ 113 - HN LEU 43 21.97 +/- 6.84 0.433% * 0.3936% (0.88 0.02 0.02) = 0.006% HG2 PRO 59 - HN LEU 43 14.39 +/- 2.03 0.991% * 0.1480% (0.33 0.02 0.02) = 0.005% HD3 LYS+ 113 - HN LEU 43 22.25 +/- 6.54 0.370% * 0.3807% (0.85 0.02 0.02) = 0.005% HG3 LYS+ 60 - HN LEU 43 14.76 +/- 1.32 0.812% * 0.1480% (0.33 0.02 0.02) = 0.004% QB ALA 93 - HN LEU 43 13.31 +/- 2.73 1.864% * 0.0609% (0.14 0.02 0.02) = 0.004% HG13 ILE 100 - HN LEU 43 13.59 +/- 2.70 1.364% * 0.0609% (0.14 0.02 0.02) = 0.003% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 594 (3.70, 7.97, 120.59 ppm): 3 chemical-shift based assignments, quality = 0.837, support = 0.02, residual support = 0.02: HB3 SER 69 - HN LEU 43 10.24 +/- 1.82 40.822% * 30.2980% (0.77 0.02 0.02) = 37.488% kept HB2 TRP 51 - HN LEU 43 11.30 +/- 0.67 30.048% * 34.8510% (0.88 0.02 0.02) = 31.740% kept HA LYS+ 81 - HN LEU 43 11.38 +/- 0.57 29.130% * 34.8510% (0.88 0.02 0.02) = 30.771% kept Reference assignment not found: HA LEU 43 - HN LEU 43 Distance limit 4.21 A violated in 20 structures by 4.61 A, eliminated. Peak unassigned. Peak 595 (3.43, 7.97, 120.59 ppm): 5 chemical-shift based assignments, quality = 0.397, support = 5.63, residual support = 30.5: * HA VAL 40 - HN LEU 43 3.36 +/- 0.22 82.601% * 63.8378% (0.40 5.82 31.75) = 94.805% kept HA VAL 80 - HN LEU 43 7.07 +/- 0.51 10.041% * 24.5145% (0.36 2.44 8.10) = 4.425% kept HA VAL 62 - HN LEU 43 10.19 +/- 1.83 3.732% * 11.0771% (0.79 0.50 0.02) = 0.743% kept HA ILE 48 - HN LEU 43 10.50 +/- 0.48 2.892% * 0.4849% (0.87 0.02 0.02) = 0.025% HD3 PRO 31 - HN LEU 43 16.62 +/- 1.18 0.734% * 0.0857% (0.15 0.02 0.02) = 0.001% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 596 (0.47, 7.97, 120.59 ppm): 2 chemical-shift based assignments, quality = 0.791, support = 6.94, residual support = 199.2: * QD2 LEU 43 - HN LEU 43 3.27 +/- 0.82 80.012% * 97.8805% (0.79 6.98 200.30) = 99.462% kept QD2 LEU 74 - HN LEU 43 6.40 +/- 1.40 19.988% * 2.1195% (0.67 0.18 0.02) = 0.538% kept Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 597 (7.74, 7.97, 120.59 ppm): 4 chemical-shift based assignments, quality = 0.674, support = 4.36, residual support = 22.7: * T HN ALA 42 - HN LEU 43 2.43 +/- 0.16 98.037% * 99.7625% (0.67 10.00 4.36 22.66) = 99.998% kept HN ALA 37 - HN LEU 43 9.58 +/- 0.42 1.722% * 0.0792% (0.54 1.00 0.02 0.02) = 0.001% HN VAL 125 - HN LEU 43 29.01 +/- 9.00 0.114% * 0.0844% (0.57 1.00 0.02 0.02) = 0.000% HN SER 124 - HN LEU 43 28.52 +/- 8.48 0.126% * 0.0739% (0.50 1.00 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 602 (8.29, 8.31, 120.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 607 (7.77, 7.77, 120.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 608 (1.98, 7.77, 120.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 609 (1.90, 8.25, 120.21 ppm): 24 chemical-shift based assignments, quality = 0.663, support = 0.02, residual support = 0.02: HB3 GLN 16 - HN GLU- 12 7.37 +/- 1.80 17.996% * 7.3973% (0.70 0.02 0.02) = 27.468% kept HB2 PRO 112 - HN GLU- 12 20.15 +/- 8.22 7.697% * 10.0608% (0.96 0.02 0.02) = 15.979% kept HG2 GLU- 18 - HN GLU- 12 10.08 +/- 1.95 8.251% * 7.3973% (0.70 0.02 0.02) = 12.593% kept HG2 GLU- 18 - HN ASN 89 8.57 +/- 2.64 16.951% * 2.0820% (0.20 0.02 0.02) = 7.282% kept HB3 CYS 123 - HN GLU- 12 25.32 +/-10.56 3.704% * 9.4038% (0.89 0.02 0.02) = 7.186% kept HB ILE 29 - HN GLU- 12 10.98 +/- 2.34 7.641% * 3.4749% (0.33 0.02 0.02) = 5.478% kept HB3 ARG+ 53 - HN GLU- 12 16.38 +/- 3.46 2.618% * 10.0969% (0.96 0.02 0.02) = 5.453% kept HB3 GLN 102 - HN GLU- 12 22.72 +/- 4.87 1.953% * 9.6365% (0.92 0.02 0.02) = 3.883% kept HB2 LEU 23 - HN GLU- 12 14.85 +/- 3.10 2.887% * 5.3596% (0.51 0.02 0.02) = 3.193% kept HB3 GLN 16 - HN ASN 89 12.58 +/- 2.94 5.125% * 2.0820% (0.20 0.02 0.02) = 2.202% kept HG2 PRO 112 - HN GLU- 12 19.85 +/- 7.82 3.603% * 2.8415% (0.27 0.02 0.02) = 2.112% kept HD3 PRO 52 - HN GLU- 12 12.62 +/- 3.25 5.764% * 1.3787% (0.13 0.02 0.02) = 1.640% kept HB2 PRO 112 - HN ASN 89 24.47 +/- 7.82 1.817% * 2.8316% (0.27 0.02 0.02) = 1.062% kept HG3 LYS+ 120 - HN GLU- 12 25.32 +/- 9.66 1.106% * 2.8324% (0.27 0.02 0.02) = 0.647% kept HD3 LYS+ 63 - HN GLU- 12 27.65 +/- 3.41 0.368% * 8.1571% (0.78 0.02 0.02) = 0.619% kept HB ILE 29 - HN ASN 89 14.09 +/- 1.91 2.901% * 0.9780% (0.09 0.02 0.02) = 0.585% kept HB3 CYS 123 - HN ASN 89 27.11 +/-11.77 0.977% * 2.6467% (0.25 0.02 0.02) = 0.534% kept HG2 PRO 112 - HN ASN 89 23.88 +/- 7.97 2.930% * 0.7997% (0.08 0.02 0.02) = 0.484% kept HB3 ARG+ 53 - HN ASN 89 23.59 +/- 3.59 0.662% * 2.8418% (0.27 0.02 0.02) = 0.388% kept HB2 LEU 23 - HN ASN 89 19.49 +/- 2.99 1.225% * 1.5085% (0.14 0.02 0.02) = 0.381% kept HB3 GLN 102 - HN ASN 89 26.53 +/- 3.87 0.600% * 2.7122% (0.26 0.02 0.02) = 0.336% kept HG3 LYS+ 120 - HN ASN 89 26.64 +/-12.01 1.677% * 0.7972% (0.08 0.02 0.02) = 0.276% kept HD3 LYS+ 63 - HN ASN 89 30.29 +/- 3.09 0.247% * 2.2958% (0.22 0.02 0.02) = 0.117% kept HD3 PRO 52 - HN ASN 89 18.20 +/- 2.53 1.300% * 0.3880% (0.04 0.02 0.02) = 0.104% kept Distance limit 3.47 A violated in 16 structures by 2.10 A, eliminated. Peak unassigned. Peak 610 (4.22, 8.24, 120.21 ppm): 20 chemical-shift based assignments, quality = 0.993, support = 1.61, residual support = 1.6: * O HA GLU- 12 - HN GLU- 12 2.59 +/- 0.24 65.160% * 96.5658% (1.00 10.0 1.61 1.60) = 99.645% kept HA GLU- 10 - HN GLU- 12 5.73 +/- 0.95 7.751% * 2.7877% (0.41 1.0 1.13 0.02) = 0.342% kept HA GLU- 109 - HN GLU- 12 19.76 +/- 6.89 4.054% * 0.1040% (0.86 1.0 0.02 0.02) = 0.007% HA GLU- 10 - HN ASN 89 11.31 +/- 7.35 12.790% * 0.0075% (0.06 1.0 0.02 0.02) = 0.002% HA GLU- 109 - HN ASN 89 23.83 +/- 8.46 3.612% * 0.0159% (0.13 1.0 0.02 0.02) = 0.001% HB3 SER 49 - HN GLU- 12 15.35 +/- 3.53 0.641% * 0.0700% (0.58 1.0 0.02 0.02) = 0.001% HA LYS+ 108 - HN GLU- 12 19.97 +/- 7.50 0.874% * 0.0493% (0.41 1.0 0.02 0.02) = 0.001% HA SER 49 - HN GLU- 12 16.03 +/- 2.78 0.456% * 0.0824% (0.68 1.0 0.02 0.02) = 0.001% HA GLU- 54 - HN GLU- 12 17.10 +/- 3.98 0.475% * 0.0493% (0.41 1.0 0.02 0.02) = 0.000% HA GLU- 12 - HN ASN 89 12.88 +/- 4.04 0.981% * 0.0183% (0.15 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN ASN 89 23.72 +/- 8.21 1.728% * 0.0075% (0.06 1.0 0.02 0.02) = 0.000% HA ALA 42 - HN GLU- 12 21.02 +/- 2.17 0.150% * 0.0727% (0.60 1.0 0.02 0.02) = 0.000% HA ASP- 82 - HN GLU- 12 22.93 +/- 2.61 0.108% * 0.0871% (0.72 1.0 0.02 0.02) = 0.000% HA ASP- 82 - HN ASN 89 16.50 +/- 2.11 0.346% * 0.0133% (0.11 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN GLU- 12 22.55 +/- 3.47 0.153% * 0.0237% (0.20 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN ASN 89 19.33 +/- 3.13 0.226% * 0.0107% (0.09 1.0 0.02 0.02) = 0.000% HA SER 49 - HN ASN 89 20.98 +/- 2.50 0.152% * 0.0126% (0.10 1.0 0.02 0.02) = 0.000% HA ALA 42 - HN ASN 89 20.86 +/- 2.63 0.170% * 0.0111% (0.09 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HN ASN 89 24.14 +/- 3.99 0.107% * 0.0075% (0.06 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN ASN 89 27.20 +/- 2.81 0.066% * 0.0036% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 611 (8.24, 8.25, 120.21 ppm): 1 diagonal assignment: * HN GLU- 12 - HN GLU- 12 (0.96) kept Peak 612 (1.34, 8.24, 120.21 ppm): 12 chemical-shift based assignments, quality = 0.174, support = 1.79, residual support = 3.77: * QB ALA 11 - HN GLU- 12 2.61 +/- 0.74 75.757% * 86.9940% (0.17 1.79 3.79) = 99.688% kept HB3 LYS+ 20 - HN GLU- 12 13.71 +/- 3.45 7.594% * 1.0955% (0.20 0.02 0.02) = 0.126% kept HB3 LEU 17 - HN GLU- 12 10.01 +/- 1.40 2.595% * 1.8883% (0.34 0.02 0.02) = 0.074% HB2 ARG+ 22 - HN GLU- 12 16.84 +/- 3.39 0.654% * 3.8025% (0.68 0.02 0.02) = 0.038% QG2 THR 46 - HN GLU- 12 12.81 +/- 1.88 1.029% * 1.8883% (0.34 0.02 0.02) = 0.029% QB ALA 11 - HN ASN 89 9.74 +/- 4.25 7.696% * 0.1479% (0.03 0.02 0.02) = 0.017% HG3 LYS+ 81 - HN GLU- 12 22.97 +/- 2.16 0.223% * 2.4818% (0.45 0.02 0.02) = 0.008% HB3 LEU 17 - HN ASN 89 12.54 +/- 2.13 1.417% * 0.2880% (0.05 0.02 0.02) = 0.006% QG2 THR 46 - HN ASN 89 13.68 +/- 1.78 0.783% * 0.2880% (0.05 0.02 0.02) = 0.003% HB3 LYS+ 20 - HN ASN 89 12.56 +/- 1.90 1.318% * 0.1671% (0.03 0.02 0.02) = 0.003% HB2 ARG+ 22 - HN ASN 89 18.69 +/- 2.78 0.370% * 0.5800% (0.10 0.02 0.02) = 0.003% HG3 LYS+ 81 - HN ASN 89 16.06 +/- 3.16 0.563% * 0.3786% (0.07 0.02 0.02) = 0.003% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 613 (2.20, 8.25, 120.21 ppm): 30 chemical-shift based assignments, quality = 0.558, support = 0.02, residual support = 0.02: HG2 PRO 112 - HN GLU- 12 19.85 +/- 7.82 8.081% * 10.6423% (0.96 0.02 0.02) = 22.810% kept HB2 GLU- 50 - HN GLU- 12 12.77 +/- 3.48 7.786% * 5.6247% (0.51 0.02 0.02) = 11.615% kept HG3 GLU- 18 - HN GLU- 12 11.04 +/- 1.84 8.906% * 4.7931% (0.43 0.02 0.02) = 11.322% kept HB2 PRO 52 - HN GLU- 12 13.00 +/- 3.65 9.824% * 2.6658% (0.24 0.02 0.02) = 6.946% kept HG2 MET 126 - HN GLU- 12 30.07 +/-11.84 2.584% * 9.8690% (0.89 0.02 0.02) = 6.762% kept HG3 GLU- 18 - HN ASN 89 8.80 +/- 2.81 17.573% * 1.3490% (0.12 0.02 0.02) = 6.287% kept HG3 MET 97 - HN GLU- 12 16.67 +/- 2.27 2.834% * 6.9160% (0.63 0.02 0.02) = 5.198% kept HG3 MET 126 - HN GLU- 12 30.14 +/-12.03 2.134% * 8.1703% (0.74 0.02 0.02) = 4.624% kept HA1 GLY 58 - HN GLU- 12 18.99 +/- 3.27 2.316% * 6.9160% (0.63 0.02 0.02) = 4.248% kept HB VAL 99 - HN GLU- 12 17.44 +/- 2.58 2.865% * 4.7931% (0.43 0.02 0.02) = 3.642% kept HG3 GLU- 109 - HN GLU- 12 20.50 +/- 7.47 3.308% * 2.6658% (0.24 0.02 0.02) = 2.339% kept HG2 PRO 112 - HN ASN 89 23.88 +/- 7.97 2.338% * 2.9953% (0.27 0.02 0.02) = 1.857% kept HG3 MET 97 - HN ASN 89 15.93 +/- 1.95 2.486% * 1.9465% (0.18 0.02 0.02) = 1.283% kept HG3 GLU- 109 - HN ASN 89 24.55 +/- 8.83 6.396% * 0.7503% (0.07 0.02 0.02) = 1.273% kept HG3 GLN 102 - HN GLU- 12 23.21 +/- 5.36 1.315% * 3.6468% (0.33 0.02 0.02) = 1.272% kept HB3 PRO 104 - HN GLU- 12 24.61 +/- 6.12 1.023% * 4.3952% (0.40 0.02 0.02) = 1.193% kept HB2 GLU- 50 - HN ASN 89 16.67 +/- 2.86 2.307% * 1.5831% (0.14 0.02 0.02) = 0.968% kept HB3 PRO 104 - HN ASN 89 28.05 +/- 7.10 2.863% * 1.2370% (0.11 0.02 0.02) = 0.939% kept HG2 GLN 102 - HN GLU- 12 22.58 +/- 5.19 1.424% * 2.3802% (0.22 0.02 0.02) = 0.899% kept HB2 ASP- 82 - HN GLU- 12 23.14 +/- 2.81 1.152% * 2.6658% (0.24 0.02 0.02) = 0.814% kept HG2 MET 126 - HN ASN 89 31.89 +/-11.27 1.046% * 2.7776% (0.25 0.02 0.02) = 0.770% kept HG3 MET 126 - HN ASN 89 32.01 +/-11.37 1.025% * 2.2995% (0.21 0.02 0.02) = 0.625% kept HB VAL 99 - HN ASN 89 19.53 +/- 1.96 1.329% * 1.3490% (0.12 0.02 0.02) = 0.476% kept HA1 GLY 58 - HN ASN 89 24.21 +/- 2.79 0.773% * 1.9465% (0.18 0.02 0.02) = 0.399% kept HB2 ASP- 82 - HN ASN 89 17.68 +/- 1.82 1.854% * 0.7503% (0.07 0.02 0.02) = 0.369% kept HB2 PRO 52 - HN ASN 89 19.70 +/- 2.93 1.722% * 0.7503% (0.07 0.02 0.02) = 0.343% kept HB3 GLU- 75 - HN GLU- 12 26.32 +/- 2.43 0.667% * 1.8926% (0.17 0.02 0.02) = 0.335% kept HG3 GLN 102 - HN ASN 89 26.90 +/- 3.99 0.578% * 1.0264% (0.09 0.02 0.02) = 0.157% kept HB3 GLU- 75 - HN ASN 89 22.93 +/- 2.71 0.837% * 0.5327% (0.05 0.02 0.02) = 0.118% kept HG2 GLN 102 - HN ASN 89 26.23 +/- 4.10 0.656% * 0.6699% (0.06 0.02 0.02) = 0.117% kept Distance limit 4.26 A violated in 16 structures by 2.44 A, eliminated. Peak unassigned. Peak 614 (7.71, 8.24, 120.21 ppm): 4 chemical-shift based assignments, quality = 0.995, support = 0.75, residual support = 0.933: HN VAL 13 - HN GLU- 12 3.53 +/- 1.06 95.455% * 98.4637% (1.00 0.75 0.93) = 99.979% kept HN VAL 13 - HN ASN 89 14.04 +/- 3.96 3.043% * 0.4005% (0.15 0.02 0.02) = 0.013% HN ALA 42 - HN GLU- 12 21.59 +/- 1.95 0.674% * 0.9855% (0.37 0.02 0.02) = 0.007% HN ALA 42 - HN ASN 89 20.20 +/- 2.52 0.828% * 0.1503% (0.06 0.02 0.02) = 0.001% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 619 (7.97, 7.96, 120.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 620 (0.89, 7.96, 120.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 621 (7.75, 7.96, 120.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 622 (1.14, 7.96, 120.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 623 (0.70, 7.96, 120.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 625 (8.06, 8.26, 120.16 ppm): 10 chemical-shift based assignments, quality = 0.555, support = 2.67, residual support = 5.81: HN ASN 15 - HN GLU- 12 3.64 +/- 1.05 69.211% * 80.5711% (0.57 2.74 6.04) = 96.238% kept HN LYS+ 110 - HN GLU- 12 20.32 +/- 7.30 15.685% * 11.5683% (0.26 0.85 0.02) = 3.132% kept HN LYS+ 110 - HN ASN 89 24.54 +/- 8.89 7.098% * 4.4779% (0.32 0.27 0.02) = 0.549% kept HN ASN 15 - HN ASN 89 12.41 +/- 3.44 3.552% * 0.7167% (0.69 0.02 0.02) = 0.044% HN MET 118 - HN ASN 89 25.54 +/-11.51 1.385% * 0.7410% (0.71 0.02 0.02) = 0.018% HN MET 118 - HN GLU- 12 24.21 +/- 8.51 0.597% * 0.6078% (0.59 0.02 0.02) = 0.006% HN CYS 121 - HN ASN 89 26.03 +/-12.20 1.081% * 0.3329% (0.32 0.02 0.02) = 0.006% HN CYS 121 - HN GLU- 12 24.61 +/- 9.56 0.854% * 0.2731% (0.26 0.02 0.02) = 0.004% HN GLU- 75 - HN ASN 89 21.75 +/- 2.08 0.315% * 0.3907% (0.38 0.02 0.02) = 0.002% HN GLU- 75 - HN GLU- 12 24.80 +/- 1.99 0.222% * 0.3205% (0.31 0.02 0.02) = 0.001% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 626 (0.95, 8.74, 120.07 ppm): 10 chemical-shift based assignments, quality = 0.774, support = 5.12, residual support = 50.6: * QG2 VAL 62 - HN VAL 62 1.85 +/- 0.34 94.911% * 97.7315% (0.77 5.12 50.56) = 99.985% kept QG2 VAL 105 - HN VAL 62 16.63 +/- 3.50 1.308% * 0.2644% (0.54 0.02 0.02) = 0.004% QG1 VAL 105 - HN VAL 62 16.28 +/- 3.45 1.041% * 0.2941% (0.60 0.02 0.02) = 0.003% QG2 VAL 99 - HN VAL 62 10.03 +/- 1.62 0.851% * 0.2795% (0.57 0.02 0.02) = 0.003% QG2 ILE 29 - HN VAL 62 11.81 +/- 1.51 0.483% * 0.3815% (0.77 0.02 0.02) = 0.002% QG2 VAL 73 - HN VAL 62 13.11 +/- 1.93 0.368% * 0.3840% (0.78 0.02 0.02) = 0.002% QD1 LEU 17 - HN VAL 62 13.21 +/- 2.91 0.350% * 0.2795% (0.57 0.02 0.02) = 0.001% HG12 ILE 68 - HN VAL 62 14.05 +/- 2.24 0.264% * 0.1582% (0.32 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN VAL 62 20.32 +/- 5.38 0.204% * 0.1313% (0.27 0.02 0.02) = 0.000% QG2 VAL 80 - HN VAL 62 15.52 +/- 1.70 0.220% * 0.0960% (0.19 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 627 (8.74, 8.74, 120.07 ppm): 1 diagonal assignment: * HN VAL 62 - HN VAL 62 (0.51) kept Peak 628 (4.35, 8.74, 120.07 ppm): 6 chemical-shift based assignments, quality = 0.535, support = 5.44, residual support = 30.6: * HB THR 61 - HN VAL 62 2.26 +/- 0.35 93.529% * 87.3843% (0.54 5.46 30.81) = 99.425% kept HA LYS+ 60 - HN VAL 62 7.02 +/- 0.09 3.974% * 11.7603% (0.32 1.23 0.02) = 0.569% kept HA TRP 51 - HN VAL 62 11.25 +/- 1.58 1.623% * 0.2089% (0.35 0.02 0.02) = 0.004% HA2 GLY 26 - HN VAL 62 18.32 +/- 3.00 0.340% * 0.3731% (0.63 0.02 0.02) = 0.002% HA ALA 37 - HN VAL 62 18.74 +/- 2.09 0.268% * 0.1438% (0.24 0.02 0.02) = 0.000% HA SER 27 - HN VAL 62 19.02 +/- 2.16 0.265% * 0.1295% (0.22 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 629 (2.05, 8.74, 120.07 ppm): 14 chemical-shift based assignments, quality = 0.27, support = 3.83, residual support = 48.0: * O HB VAL 62 - HN VAL 62 3.23 +/- 0.32 60.945% * 75.2874% (0.27 10.0 3.91 50.56) = 94.364% kept HG3 GLU- 64 - HN VAL 62 5.92 +/- 0.89 12.995% * 13.6998% (0.38 1.0 2.55 4.88) = 3.661% kept HB3 GLU- 64 - HN VAL 62 6.81 +/- 0.80 9.577% * 9.7410% (0.27 1.0 2.59 4.88) = 1.919% kept HB2 GLU- 45 - HN VAL 62 6.87 +/- 1.72 9.916% * 0.2163% (0.77 1.0 0.02 19.70) = 0.044% HB3 GLU- 54 - HN VAL 62 15.38 +/- 3.60 1.549% * 0.0990% (0.35 1.0 0.02 0.02) = 0.003% HG2 PRO 112 - HN VAL 62 17.61 +/- 5.10 0.754% * 0.1499% (0.53 1.0 0.02 0.02) = 0.002% HB3 LYS+ 110 - HN VAL 62 19.83 +/- 4.98 0.550% * 0.1767% (0.63 1.0 0.02 0.02) = 0.002% HB3 GLU- 75 - HN VAL 62 17.37 +/- 2.04 0.472% * 0.1535% (0.54 1.0 0.02 0.02) = 0.001% HB ILE 101 - HN VAL 62 15.09 +/- 2.52 0.747% * 0.0550% (0.19 1.0 0.02 0.02) = 0.001% HG3 PRO 86 - HN VAL 62 25.21 +/- 3.23 0.170% * 0.2207% (0.78 1.0 0.02 0.02) = 0.001% HG2 PRO 116 - HN VAL 62 18.83 +/- 7.51 1.084% * 0.0299% (0.11 1.0 0.02 0.02) = 0.001% HB3 GLU- 107 - HN VAL 62 19.90 +/- 3.48 0.802% * 0.0341% (0.12 1.0 0.02 0.02) = 0.001% HB3 GLU- 10 - HN VAL 62 24.36 +/- 3.52 0.197% * 0.0753% (0.27 1.0 0.02 0.02) = 0.000% HB3 PRO 31 - HN VAL 62 21.13 +/- 1.79 0.241% * 0.0614% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 630 (4.69, 8.74, 120.07 ppm): 9 chemical-shift based assignments, quality = 0.321, support = 3.84, residual support = 30.8: * O HA THR 61 - HN VAL 62 2.68 +/- 0.09 96.428% * 99.1232% (0.32 10.0 3.84 30.81) = 99.996% kept HA VAL 99 - HN VAL 62 11.86 +/- 1.92 1.370% * 0.1365% (0.44 1.0 0.02 0.02) = 0.002% HA GLN 16 - HN VAL 62 17.86 +/- 2.62 0.398% * 0.1751% (0.57 1.0 0.02 0.02) = 0.001% HA THR 39 - HN VAL 62 15.38 +/- 2.00 0.585% * 0.0670% (0.22 1.0 0.02 0.02) = 0.000% HA TYR 83 - HN VAL 62 20.74 +/- 2.25 0.231% * 0.1365% (0.44 1.0 0.02 0.02) = 0.000% HA PRO 35 - HN VAL 62 19.28 +/- 2.10 0.305% * 0.0822% (0.27 1.0 0.02 0.02) = 0.000% HA ASN 89 - HN VAL 62 26.30 +/- 2.68 0.113% * 0.1931% (0.63 1.0 0.02 0.02) = 0.000% HA2 GLY 30 - HN VAL 62 18.23 +/- 1.81 0.331% * 0.0537% (0.17 1.0 0.02 0.02) = 0.000% HA LYS+ 120 - HN VAL 62 24.73 +/- 6.51 0.239% * 0.0326% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 631 (7.82, 8.74, 120.07 ppm): 3 chemical-shift based assignments, quality = 0.738, support = 7.01, residual support = 32.4: * T HN LYS+ 63 - HN VAL 62 2.79 +/- 0.15 98.101% * 85.4212% (0.74 10.00 7.03 32.53) = 99.699% kept T HN LYS+ 55 - HN VAL 62 12.92 +/- 2.89 1.736% * 14.5480% (0.54 10.00 0.47 0.02) = 0.301% kept HN ALA 93 - HN VAL 62 24.85 +/- 2.90 0.163% * 0.0308% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 632 (1.11, 8.74, 120.07 ppm): 5 chemical-shift based assignments, quality = 0.567, support = 5.11, residual support = 30.8: * QG2 THR 61 - HN VAL 62 3.62 +/- 0.24 93.572% * 99.0921% (0.57 5.11 30.81) = 99.985% kept QG2 THR 79 - HN VAL 62 15.33 +/- 1.76 1.422% * 0.5052% (0.74 0.02 0.02) = 0.008% QG2 THR 95 - HN VAL 62 14.67 +/- 2.15 2.159% * 0.1189% (0.17 0.02 0.02) = 0.003% HD3 LYS+ 111 - HN VAL 62 19.30 +/- 5.66 1.465% * 0.1648% (0.24 0.02 0.02) = 0.003% HG3 LYS+ 32 - HN VAL 62 16.33 +/- 2.00 1.383% * 0.1189% (0.17 0.02 0.02) = 0.002% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 633 (3.43, 8.74, 120.07 ppm): 4 chemical-shift based assignments, quality = 0.626, support = 4.51, residual support = 50.4: * O HA VAL 62 - HN VAL 62 2.73 +/- 0.07 86.748% * 95.4618% (0.63 10.0 4.53 50.56) = 99.369% kept HA ILE 48 - HN VAL 62 6.27 +/- 1.07 11.775% * 4.4607% (0.78 1.0 0.75 20.81) = 0.630% kept HA VAL 40 - HN VAL 62 12.51 +/- 2.00 1.089% * 0.0407% (0.27 1.0 0.02 0.02) = 0.001% HA VAL 80 - HN VAL 62 17.18 +/- 1.96 0.388% * 0.0368% (0.24 1.0 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 634 (8.42, 8.42, 120.11 ppm): 1 diagonal assignment: HN LYS+ 117 - HN LYS+ 117 (0.56) kept Reference assignment not found: HN ASN 15 - HN ASN 15 Peak 636 (2.77, 8.42, 120.11 ppm): 1 chemical-shift based assignment, quality = 0.407, support = 0.02, residual support = 0.02: HB2 ASN 119 - HN LYS+ 117 7.69 +/- 1.46 100.000% *100.0000% (0.41 0.02 0.02) = 100.000% kept Reference assignment not found: HB3 ASN 15 - HN ASN 15 Distance limit 5.17 A violated in 14 structures by 2.52 A, kept. Not enough support, support cutoff is 0.27 Peak unassigned. Peak 637 (2.79, 8.28, 120.11 ppm): 10 chemical-shift based assignments, quality = 0.245, support = 2.27, residual support = 5.11: * O HB3 ASN 89 - HN ASN 89 3.31 +/- 0.48 80.851% * 98.8482% (0.24 10.0 2.27 5.12) = 99.978% kept HB2 ASN 119 - HN ASN 89 26.29 +/-12.06 1.745% * 0.3750% (0.93 1.0 0.02 0.02) = 0.008% HE3 LYS+ 32 - HN ASN 89 13.84 +/- 3.22 2.102% * 0.2244% (0.56 1.0 0.02 0.02) = 0.006% HE3 LYS+ 32 - HN GLU- 12 10.89 +/- 2.85 4.772% * 0.0337% (0.08 1.0 0.02 0.02) = 0.002% HE3 LYS+ 111 - HN ASN 89 25.94 +/- 9.26 0.954% * 0.1488% (0.37 1.0 0.02 0.02) = 0.002% HB2 ASN 119 - HN GLU- 12 25.10 +/- 9.68 1.914% * 0.0563% (0.14 1.0 0.02 0.02) = 0.001% HB3 ASN 89 - HN GLU- 12 12.87 +/- 4.58 5.030% * 0.0148% (0.04 1.0 0.02 0.02) = 0.001% HA2 GLY 58 - HN ASN 89 24.30 +/- 3.08 0.279% * 0.2404% (0.60 1.0 0.02 0.02) = 0.001% HE3 LYS+ 111 - HN GLU- 12 22.07 +/- 8.77 1.766% * 0.0223% (0.06 1.0 0.02 0.02) = 0.000% HA2 GLY 58 - HN GLU- 12 19.36 +/- 3.16 0.586% * 0.0361% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 639 (8.41, 8.42, 119.97 ppm): 1 diagonal assignment: * HN LYS+ 117 - HN LYS+ 117 (0.90) kept Peak 640 (1.79, 8.42, 119.97 ppm): 12 chemical-shift based assignments, quality = 0.151, support = 1.7, residual support = 4.24: HD3 LYS+ 117 - HN LYS+ 117 3.38 +/- 0.51 76.348% * 65.2766% (0.14 1.73 4.31) = 98.484% kept HB3 LYS+ 108 - HN LYS+ 117 16.75 +/- 4.36 3.833% * 4.6335% (0.88 0.02 0.02) = 0.351% kept HG3 ARG+ 53 - HN LYS+ 117 17.80 +/- 8.32 3.877% * 3.9222% (0.75 0.02 0.02) = 0.301% kept HB2 ARG+ 84 - HN LYS+ 117 24.84 +/-10.43 3.538% * 2.9709% (0.57 0.02 0.02) = 0.208% kept HG2 ARG+ 84 - HN LYS+ 117 26.32 +/-10.36 2.665% * 2.7731% (0.53 0.02 0.02) = 0.146% kept HB2 GLU- 109 - HN LYS+ 117 15.92 +/- 4.11 3.529% * 1.8383% (0.35 0.02 0.02) = 0.128% kept HB3 LYS+ 63 - HN LYS+ 117 20.54 +/- 7.31 1.281% * 4.6335% (0.88 0.02 0.02) = 0.117% kept HG3 LYS+ 63 - HN LYS+ 117 21.53 +/- 7.14 1.139% * 4.5216% (0.86 0.02 0.02) = 0.102% kept HG2 PRO 31 - HN LYS+ 117 22.53 +/- 8.58 0.850% * 4.6335% (0.88 0.02 0.02) = 0.078% HB3 GLU- 18 - HN LYS+ 117 22.68 +/- 9.05 0.963% * 2.5770% (0.49 0.02 0.02) = 0.049% HG3 LYS+ 108 - HN LYS+ 117 16.82 +/- 4.37 1.678% * 0.8578% (0.16 0.02 0.02) = 0.028% HD3 LYS+ 72 - HN LYS+ 117 28.16 +/- 6.78 0.298% * 1.3619% (0.26 0.02 0.02) = 0.008% Distance limit 3.94 A violated in 0 structures by 0.01 A, kept. Peak 641 (4.39, 8.42, 119.97 ppm): 16 chemical-shift based assignments, quality = 0.528, support = 1.62, residual support = 8.92: O HA PRO 116 - HN LYS+ 117 3.47 +/- 0.15 64.626% * 98.1225% (0.53 10.0 1.62 8.93) = 99.925% kept HA ASN 57 - HN LYS+ 117 17.14 +/- 9.23 6.809% * 0.2023% (0.88 1.0 0.02 0.02) = 0.022% HA PRO 104 - HN LYS+ 117 18.29 +/- 5.35 3.339% * 0.1786% (0.78 1.0 0.02 0.02) = 0.009% HA LYS+ 60 - HN LYS+ 117 17.99 +/- 8.56 4.469% * 0.1041% (0.45 1.0 0.02 0.02) = 0.007% HA PRO 86 - HN LYS+ 117 23.57 +/-10.28 3.917% * 0.1041% (0.45 1.0 0.02 0.02) = 0.006% HA HIS+ 14 - HN LYS+ 117 22.46 +/- 8.65 4.724% * 0.0729% (0.32 1.0 0.02 0.02) = 0.005% HA PRO 112 - HN LYS+ 117 11.83 +/- 1.63 2.453% * 0.1383% (0.60 1.0 0.02 0.02) = 0.005% HA SER 88 - HN LYS+ 117 25.66 +/-10.93 1.656% * 0.2023% (0.88 1.0 0.02 0.02) = 0.005% HA TRP 51 - HN LYS+ 117 17.35 +/- 7.13 2.973% * 0.0959% (0.42 1.0 0.02 0.02) = 0.004% HA THR 95 - HN LYS+ 117 23.96 +/- 8.71 0.900% * 0.1974% (0.86 1.0 0.02 0.02) = 0.003% HA SER 27 - HN LYS+ 117 21.18 +/- 6.33 1.027% * 0.1383% (0.60 1.0 0.02 0.02) = 0.002% HA ALA 91 - HN LYS+ 117 27.36 +/-10.12 0.643% * 0.1855% (0.81 1.0 0.02 0.02) = 0.002% HA ALA 37 - HN LYS+ 117 26.24 +/- 9.71 0.440% * 0.1297% (0.57 1.0 0.02 0.02) = 0.001% HB THR 61 - HN LYS+ 117 20.21 +/- 7.76 0.961% * 0.0533% (0.23 1.0 0.02 0.02) = 0.001% HA2 GLY 26 - HN LYS+ 117 21.35 +/- 5.93 0.597% * 0.0374% (0.16 1.0 0.02 0.02) = 0.000% HA LYS+ 66 - HN LYS+ 117 21.21 +/- 5.07 0.464% * 0.0374% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 642 (4.79, 8.42, 119.97 ppm): 4 chemical-shift based assignments, quality = 0.6, support = 0.02, residual support = 0.02: HA LEU 23 - HN LYS+ 117 18.99 +/- 5.24 38.438% * 33.1040% (0.60 0.02 0.02) = 46.685% kept HA ASN 15 - HN LYS+ 117 22.33 +/- 8.12 22.900% * 42.7431% (0.78 0.02 0.02) = 35.912% kept HA GLU- 18 - HN LYS+ 117 21.80 +/- 8.73 24.792% * 12.7601% (0.23 0.02 0.02) = 11.606% kept HB THR 39 - HN LYS+ 117 25.77 +/- 7.53 13.870% * 11.3929% (0.21 0.02 0.02) = 5.797% kept Distance limit 4.26 A violated in 20 structures by 10.73 A, eliminated. Peak unassigned. Peak 643 (4.73, 8.42, 119.97 ppm): 5 chemical-shift based assignments, quality = 0.478, support = 0.02, residual support = 0.02: HA LYS+ 20 - HN LYS+ 117 20.20 +/- 7.51 21.167% * 38.3742% (0.71 0.02 0.02) = 40.432% kept HA2 GLY 30 - HN LYS+ 117 20.24 +/- 7.63 20.375% * 22.5121% (0.42 0.02 0.02) = 22.832% kept HA THR 61 - HN LYS+ 117 18.81 +/- 7.74 29.482% * 12.5207% (0.23 0.02 0.02) = 18.375% kept HA THR 39 - HN LYS+ 117 24.68 +/- 7.97 13.009% * 18.8455% (0.35 0.02 0.02) = 12.204% kept HA VAL 99 - HN LYS+ 117 19.78 +/- 5.23 15.967% * 7.7476% (0.14 0.02 0.02) = 6.158% kept Distance limit 4.29 A violated in 20 structures by 8.57 A, eliminated. Peak unassigned. Peak 644 (4.20, 8.42, 119.97 ppm): 5 chemical-shift based assignments, quality = 0.628, support = 0.02, residual support = 0.02: HB3 SER 49 - HN LYS+ 117 18.87 +/- 8.96 27.797% * 25.4529% (0.72 0.02 0.02) = 34.194% kept HA VAL 65 - HN LYS+ 117 19.86 +/- 5.66 26.266% * 19.8791% (0.57 0.02 0.02) = 25.235% kept HA ASP- 82 - HN LYS+ 117 28.00 +/- 9.46 16.523% * 26.2443% (0.75 0.02 0.02) = 20.957% kept HA VAL 73 - HN LYS+ 117 24.62 +/- 5.07 12.699% * 17.2437% (0.49 0.02 0.02) = 10.583% kept HA GLU- 12 - HN LYS+ 117 23.68 +/- 8.27 16.715% * 11.1799% (0.32 0.02 0.02) = 9.032% kept Reference assignment not found: HA LYS+ 117 - HN LYS+ 117 Distance limit 4.30 A violated in 18 structures by 9.00 A, eliminated. Peak unassigned. Peak 645 (3.83, 8.42, 119.97 ppm): 7 chemical-shift based assignments, quality = 0.732, support = 1.94, residual support = 5.64: O HA LYS+ 117 - HN LYS+ 117 2.75 +/- 0.15 51.469% * 67.9258% (0.71 10.0 1.00 4.31) = 71.143% kept HD3 PRO 116 - HN LYS+ 117 2.99 +/- 0.55 44.815% * 31.6365% (0.78 1.0 4.26 8.93) = 28.851% kept HA2 GLY 92 - HN LYS+ 117 26.74 +/-10.30 0.734% * 0.1716% (0.90 1.0 0.02 0.02) = 0.003% HD3 PRO 86 - HN LYS+ 117 24.37 +/-11.46 0.650% * 0.1359% (0.71 1.0 0.02 0.02) = 0.002% HD3 PRO 112 - HN LYS+ 117 12.75 +/- 2.98 1.609% * 0.0396% (0.21 1.0 0.02 0.02) = 0.001% HB3 SER 88 - HN LYS+ 117 25.85 +/-10.57 0.589% * 0.0241% (0.13 1.0 0.02 0.02) = 0.000% HB3 SER 41 - HN LYS+ 117 24.83 +/- 6.78 0.135% * 0.0667% (0.35 1.0 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 649 (8.06, 8.06, 119.92 ppm): 2 diagonal assignments: HN ASN 15 - HN ASN 15 (0.99) kept * HN MET 118 - HN MET 118 (0.95) kept Peak 654 (8.14, 8.14, 119.93 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 655 (0.92, 8.14, 119.93 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 656 (0.89, 8.59, 119.88 ppm): 9 chemical-shift based assignments, quality = 0.97, support = 3.82, residual support = 32.3: * QG1 VAL 80 - HN VAL 80 2.15 +/- 0.54 76.749% * 78.0027% (0.98 3.98 34.30) = 94.045% kept QG2 VAL 40 - HN VAL 80 4.39 +/- 0.66 18.571% * 20.3511% (0.82 1.24 0.02) = 5.937% kept QD1 LEU 67 - HN VAL 80 8.51 +/- 1.30 1.933% * 0.2692% (0.67 0.02 0.02) = 0.008% QG1 VAL 47 - HN VAL 80 11.44 +/- 0.96 0.762% * 0.2995% (0.75 0.02 0.02) = 0.004% QG2 VAL 87 - HN VAL 80 13.66 +/- 1.51 0.428% * 0.3274% (0.82 0.02 0.02) = 0.002% QG2 VAL 125 - HN VAL 80 25.80 +/-10.23 0.239% * 0.3274% (0.82 0.02 0.02) = 0.001% HG3 LYS+ 117 - HN VAL 80 25.01 +/- 9.01 0.298% * 0.2377% (0.59 0.02 0.02) = 0.001% QG2 ILE 100 - HN VAL 80 15.06 +/- 1.32 0.524% * 0.0977% (0.24 0.02 0.02) = 0.001% QD1 LEU 90 - HN VAL 80 14.10 +/- 3.57 0.496% * 0.0873% (0.22 0.02 0.02) = 0.001% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 657 (8.58, 8.59, 119.88 ppm): 1 diagonal assignment: * HN VAL 80 - HN VAL 80 (0.93) kept Peak 658 (5.35, 8.59, 119.88 ppm): 1 chemical-shift based assignment, quality = 0.439, support = 3.8, residual support = 27.4: * O HA THR 79 - HN VAL 80 2.57 +/- 0.08 100.000% *100.0000% (0.44 10.0 3.80 27.39) = 100.000% kept Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 659 (2.25, 8.59, 119.88 ppm): 15 chemical-shift based assignments, quality = 0.477, support = 4.27, residual support = 34.3: * O HB VAL 80 - HN VAL 80 3.41 +/- 0.28 82.557% * 98.3537% (0.48 10.0 4.27 34.30) = 99.980% kept HG3 GLU- 75 - HN VAL 80 10.47 +/- 1.62 7.343% * 0.0831% (0.40 1.0 0.02 0.02) = 0.008% HB3 GLU- 45 - HN VAL 80 12.05 +/- 0.79 2.013% * 0.1467% (0.71 1.0 0.02 0.02) = 0.004% HB3 ASN 15 - HN VAL 80 18.19 +/- 2.02 0.631% * 0.1911% (0.93 1.0 0.02 0.02) = 0.001% HG3 GLN 16 - HN VAL 80 17.40 +/- 1.58 0.683% * 0.1618% (0.78 1.0 0.02 0.02) = 0.001% HG3 GLU- 18 - HN VAL 80 11.27 +/- 1.68 3.217% * 0.0312% (0.15 1.0 0.02 0.02) = 0.001% HG2 PRO 112 - HN VAL 80 23.70 +/- 5.74 0.474% * 0.1999% (0.97 1.0 0.02 0.02) = 0.001% HG3 GLU- 10 - HN VAL 80 22.00 +/- 3.36 0.428% * 0.1688% (0.82 1.0 0.02 0.02) = 0.001% HB3 LYS+ 117 - HN VAL 80 25.81 +/- 8.87 0.681% * 0.0831% (0.40 1.0 0.02 0.02) = 0.001% HG3 GLU- 107 - HN VAL 80 26.08 +/- 4.62 0.281% * 0.1812% (0.88 1.0 0.02 0.02) = 0.001% HG3 GLU- 54 - HN VAL 80 24.71 +/- 2.37 0.261% * 0.1688% (0.82 1.0 0.02 0.02) = 0.001% HB3 PRO 112 - HN VAL 80 24.15 +/- 6.05 0.481% * 0.0609% (0.30 1.0 0.02 0.02) = 0.000% HB2 PRO 52 - HN VAL 80 21.39 +/- 1.05 0.357% * 0.0624% (0.30 1.0 0.02 0.02) = 0.000% HG3 GLU- 109 - HN VAL 80 26.64 +/- 5.45 0.323% * 0.0624% (0.30 1.0 0.02 0.02) = 0.000% HG3 GLN 102 - HN VAL 80 23.40 +/- 1.44 0.272% * 0.0450% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 660 (4.49, 8.59, 119.88 ppm): 9 chemical-shift based assignments, quality = 0.785, support = 4.62, residual support = 27.4: * HB THR 79 - HN VAL 80 3.00 +/- 0.22 90.776% * 97.5176% (0.78 4.62 27.39) = 99.965% kept HA SER 77 - HN VAL 80 9.19 +/- 0.40 3.326% * 0.5264% (0.98 0.02 0.02) = 0.020% HB THR 46 - HN VAL 80 9.92 +/- 1.20 3.135% * 0.1315% (0.24 0.02 0.02) = 0.005% HA CYS 123 - HN VAL 80 29.87 +/-11.01 0.675% * 0.5264% (0.98 0.02 0.02) = 0.004% HA LYS+ 32 - HN VAL 80 15.27 +/- 1.47 0.786% * 0.3831% (0.71 0.02 0.02) = 0.003% HA MET 126 - HN VAL 80 33.70 +/-12.18 0.350% * 0.2776% (0.52 0.02 0.02) = 0.001% HA ILE 100 - HN VAL 80 17.86 +/- 1.23 0.463% * 0.1800% (0.33 0.02 0.02) = 0.001% HA LYS+ 55 - HN VAL 80 22.59 +/- 2.82 0.277% * 0.2776% (0.52 0.02 0.02) = 0.001% HA GLN 102 - HN VAL 80 23.00 +/- 0.80 0.212% * 0.1800% (0.33 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 661 (3.43, 8.59, 119.88 ppm): 4 chemical-shift based assignments, quality = 0.334, support = 4.38, residual support = 34.3: * O HA VAL 80 - HN VAL 80 2.75 +/- 0.03 87.981% * 98.8537% (0.33 10.0 4.39 34.30) = 99.919% kept HA VAL 40 - HN VAL 80 5.66 +/- 0.61 11.158% * 0.6145% (0.37 1.0 0.11 0.02) = 0.079% HA ILE 48 - HN VAL 80 16.55 +/- 0.97 0.415% * 0.2898% (0.98 1.0 0.02 0.02) = 0.001% HA VAL 62 - HN VAL 80 16.45 +/- 2.02 0.447% * 0.2421% (0.82 1.0 0.02 0.02) = 0.001% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 662 (1.09, 8.59, 119.88 ppm): 3 chemical-shift based assignments, quality = 0.712, support = 4.95, residual support = 27.4: * QG2 THR 79 - HN VAL 80 2.22 +/- 0.26 92.318% * 99.4527% (0.71 4.95 27.39) = 99.962% kept QG2 THR 95 - HN VAL 80 5.96 +/- 1.23 7.436% * 0.4620% (0.82 0.02 0.02) = 0.037% QG2 THR 61 - HN VAL 80 17.11 +/- 1.42 0.246% * 0.0853% (0.15 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 663 (8.24, 8.59, 119.88 ppm): 10 chemical-shift based assignments, quality = 0.961, support = 5.88, residual support = 27.6: * T HN LYS+ 81 - HN VAL 80 2.75 +/- 0.06 93.736% * 98.7613% (0.96 10.00 5.88 27.58) = 99.995% kept HN LEU 67 - HN VAL 80 11.59 +/- 1.13 1.388% * 0.0988% (0.96 1.00 0.02 0.02) = 0.001% T HN THR 106 - HN VAL 80 26.35 +/- 4.08 0.150% * 0.7316% (0.71 10.00 0.02 0.02) = 0.001% HN VAL 94 - HN VAL 80 12.43 +/- 3.22 3.110% * 0.0280% (0.27 1.00 0.02 0.02) = 0.001% HN SER 49 - HN VAL 80 15.13 +/- 1.12 0.600% * 0.0807% (0.78 1.00 0.02 0.02) = 0.001% HN GLU- 12 - HN VAL 80 20.84 +/- 1.91 0.241% * 0.1008% (0.98 1.00 0.02 0.02) = 0.000% HN GLY 58 - HN VAL 80 21.15 +/- 1.90 0.223% * 0.0930% (0.90 1.00 0.02 0.02) = 0.000% HN ASP- 115 - HN VAL 80 26.50 +/- 7.60 0.189% * 0.0652% (0.63 1.00 0.02 0.02) = 0.000% HN ALA 11 - HN VAL 80 20.97 +/- 2.53 0.242% * 0.0155% (0.15 1.00 0.02 0.02) = 0.000% HN VAL 105 - HN VAL 80 26.01 +/- 2.37 0.122% * 0.0251% (0.24 1.00 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 664 (8.79, 8.80, 119.98 ppm): 1 diagonal assignment: * HN SER 69 - HN SER 69 (0.71) kept Peak 665 (4.96, 8.80, 119.98 ppm): 5 chemical-shift based assignments, quality = 0.309, support = 3.89, residual support = 23.9: O HA SER 69 - HN SER 69 2.87 +/- 0.03 84.756% * 94.0780% (0.31 10.0 3.91 24.04) = 99.468% kept HA MET 97 - HN SER 69 6.92 +/- 1.58 9.175% * 3.5629% (0.69 1.0 0.34 0.02) = 0.408% kept HA HIS+ 98 - HN SER 69 8.21 +/- 0.92 4.424% * 2.2222% (0.51 1.0 0.28 0.02) = 0.123% kept HA ILE 101 - HN SER 69 13.11 +/- 1.60 1.289% * 0.0859% (0.28 1.0 0.02 0.02) = 0.001% HA ALA 33 - HN SER 69 18.26 +/- 1.57 0.356% * 0.0509% (0.17 1.0 0.02 0.02) = 0.000% Reference assignment not found: HA ILE 68 - HN SER 69 Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 666 (0.67, 8.80, 119.98 ppm): 8 chemical-shift based assignments, quality = 0.482, support = 3.8, residual support = 14.8: * QG2 ILE 68 - HN SER 69 3.11 +/- 0.27 86.897% * 96.4161% (0.48 3.81 14.79) = 99.923% kept QG1 VAL 62 - HN SER 69 11.99 +/- 3.33 2.820% * 0.7831% (0.75 0.02 0.02) = 0.026% QG2 ILE 101 - HN SER 69 11.44 +/- 1.28 2.381% * 0.4102% (0.39 0.02 0.02) = 0.012% QD1 ILE 19 - HN SER 69 11.20 +/- 1.15 2.112% * 0.4433% (0.42 0.02 0.02) = 0.011% HG12 ILE 19 - HN SER 69 13.72 +/- 1.58 1.250% * 0.5379% (0.51 0.02 0.02) = 0.008% QG2 ILE 48 - HN SER 69 15.08 +/- 1.18 0.870% * 0.7657% (0.73 0.02 0.02) = 0.008% QG2 VAL 94 - HN SER 69 13.68 +/- 1.73 1.228% * 0.5066% (0.48 0.02 0.02) = 0.007% QG1 VAL 65 - HN SER 69 11.06 +/- 1.12 2.442% * 0.1371% (0.13 0.02 0.02) = 0.004% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 667 (3.70, 8.80, 119.98 ppm): 3 chemical-shift based assignments, quality = 0.72, support = 2.99, residual support = 24.0: * O HB3 SER 69 - HN SER 69 3.08 +/- 0.35 97.813% * 99.8008% (0.72 10.0 2.99 24.04) = 99.998% kept HA LYS+ 81 - HN SER 69 13.46 +/- 1.66 1.409% * 0.1014% (0.73 1.0 0.02 0.02) = 0.001% HB2 TRP 51 - HN SER 69 15.90 +/- 1.40 0.778% * 0.0978% (0.71 1.0 0.02 0.02) = 0.001% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 668 (0.91, 8.80, 119.98 ppm): 12 chemical-shift based assignments, quality = 0.521, support = 3.92, residual support = 10.7: * HG12 ILE 68 - HN SER 69 4.85 +/- 0.44 32.366% * 67.4051% (0.48 4.81 14.79) = 71.960% kept QD1 LEU 67 - HN SER 69 5.29 +/- 1.01 27.967% * 30.0090% (0.62 1.66 0.36) = 27.683% kept QG2 VAL 40 - HN SER 69 5.67 +/- 1.15 21.667% * 0.2979% (0.51 0.02 0.02) = 0.213% kept QG1 VAL 47 - HN SER 69 10.21 +/- 1.09 3.777% * 0.3314% (0.57 0.02 0.02) = 0.041% QG2 VAL 80 - HN SER 69 11.33 +/- 1.33 2.546% * 0.3622% (0.62 0.02 0.02) = 0.030% QG1 VAL 80 - HN SER 69 9.77 +/- 1.36 4.223% * 0.1479% (0.25 0.02 0.02) = 0.021% HG3 LYS+ 110 - HN SER 69 22.32 +/- 6.71 0.999% * 0.3149% (0.54 0.02 0.02) = 0.010% QD1 LEU 17 - HN SER 69 12.34 +/- 1.30 1.885% * 0.1479% (0.25 0.02 0.02) = 0.009% QG2 VAL 105 - HN SER 69 16.96 +/- 2.69 1.694% * 0.1628% (0.28 0.02 0.02) = 0.009% HG3 LYS+ 117 - HN SER 69 24.79 +/- 6.53 0.700% * 0.3889% (0.67 0.02 0.02) = 0.009% QG2 VAL 87 - HN SER 69 17.14 +/- 2.30 0.835% * 0.2979% (0.51 0.02 0.02) = 0.008% QG1 VAL 105 - HN SER 69 16.68 +/- 2.39 1.340% * 0.1339% (0.23 0.02 0.02) = 0.006% Distance limit 4.28 A violated in 0 structures by 0.06 A, kept. Peak 669 (7.95, 8.80, 119.98 ppm): 1 chemical-shift based assignment, quality = 0.72, support = 2.42, residual support = 6.94: * T HN LYS+ 72 - HN SER 69 3.72 +/- 0.42 100.000% *100.0000% (0.72 10.00 2.42 6.94) = 100.000% kept Distance limit 4.60 A violated in 0 structures by 0.01 A, kept. Peak 670 (3.50, 8.80, 119.98 ppm): 2 chemical-shift based assignments, quality = 0.395, support = 0.02, residual support = 0.02: HA1 GLY 30 - HN SER 69 19.15 +/- 1.78 16.514% * 84.8986% (0.65 0.02 0.02) = 52.652% kept HA LYS+ 44 - HN SER 69 10.62 +/- 1.00 83.486% * 15.1014% (0.12 0.02 0.02) = 47.348% kept Distance limit 4.53 A violated in 20 structures by 6.03 A, eliminated. Peak unassigned. Peak 671 (0.45, 8.80, 119.98 ppm): 2 chemical-shift based assignments, quality = 0.623, support = 4.92, residual support = 61.8: * QD2 LEU 74 - HN SER 69 3.96 +/- 0.62 79.485% * 99.9039% (0.62 4.92 61.81) = 99.975% kept QD2 LEU 43 - HN SER 69 7.88 +/- 1.49 20.515% * 0.0961% (0.15 0.02 0.02) = 0.025% Distance limit 4.60 A violated in 0 structures by 0.03 A, kept. Peak 674 (7.82, 7.83, 119.35 ppm): 1 diagonal assignment: * HN LYS+ 63 - HN LYS+ 63 (0.92) kept Peak 675 (1.78, 7.83, 119.35 ppm): 10 chemical-shift based assignments, quality = 0.644, support = 4.9, residual support = 31.1: * O HB3 LYS+ 63 - HN LYS+ 63 2.73 +/- 0.30 46.318% * 70.2878% (0.52 10.0 5.00 31.06) = 69.361% kept HG3 LYS+ 63 - HN LYS+ 63 2.80 +/- 0.97 49.704% * 28.9281% (0.92 1.0 4.69 31.06) = 30.633% kept HD3 PRO 59 - HN LYS+ 63 8.43 +/- 1.03 2.326% * 0.0456% (0.34 1.0 0.02 0.02) = 0.002% HG3 ARG+ 53 - HN LYS+ 63 15.66 +/- 3.31 0.594% * 0.1324% (0.99 1.0 0.02 0.02) = 0.002% HB3 LYS+ 108 - HN LYS+ 63 19.75 +/- 4.74 0.280% * 0.0703% (0.52 1.0 0.02 0.02) = 0.000% HB3 GLU- 18 - HN LYS+ 63 20.95 +/- 1.95 0.140% * 0.1264% (0.94 1.0 0.02 0.02) = 0.000% HG2 PRO 31 - HN LYS+ 63 22.38 +/- 2.48 0.141% * 0.1198% (0.89 1.0 0.02 0.02) = 0.000% HB2 ARG+ 84 - HN LYS+ 63 22.71 +/- 1.73 0.102% * 0.1310% (0.98 1.0 0.02 0.02) = 0.000% HG2 ARG+ 84 - HN LYS+ 63 23.20 +/- 1.27 0.090% * 0.1289% (0.96 1.0 0.02 0.02) = 0.000% HB2 LEU 17 - HN LYS+ 63 16.40 +/- 2.63 0.305% * 0.0297% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 676 (4.08, 7.83, 119.35 ppm): 7 chemical-shift based assignments, quality = 0.221, support = 4.17, residual support = 31.1: * O HA LYS+ 63 - HN LYS+ 63 2.74 +/- 0.13 95.878% * 98.6088% (0.22 10.0 4.18 31.06) = 99.988% kept HB2 SER 49 - HN LYS+ 63 11.32 +/- 1.31 1.611% * 0.3216% (0.72 1.0 0.02 0.02) = 0.005% HB3 SER 49 - HN LYS+ 63 12.07 +/- 0.85 1.241% * 0.2468% (0.55 1.0 0.02 0.02) = 0.003% HB THR 38 - HN LYS+ 63 17.16 +/- 1.61 0.440% * 0.2156% (0.48 1.0 0.02 0.02) = 0.001% HA THR 24 - HN LYS+ 63 18.16 +/- 1.63 0.358% * 0.2330% (0.52 1.0 0.02 0.02) = 0.001% HA VAL 125 - HN LYS+ 63 29.08 +/- 7.51 0.234% * 0.2865% (0.64 1.0 0.02 0.02) = 0.001% HA ALA 70 - HN LYS+ 63 20.49 +/- 1.23 0.238% * 0.0877% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 677 (7.39, 7.83, 119.35 ppm): 2 chemical-shift based assignments, quality = 0.919, support = 6.68, residual support = 29.8: * T HN GLU- 64 - HN LYS+ 63 2.78 +/- 0.34 98.107% * 99.9786% (0.92 10.00 6.68 29.81) = 100.000% kept HE22 GLN 102 - HN LYS+ 63 13.49 +/- 3.82 1.893% * 0.0214% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 678 (0.95, 7.83, 119.35 ppm): 10 chemical-shift based assignments, quality = 0.941, support = 4.77, residual support = 32.5: * QG2 VAL 62 - HN LYS+ 63 3.46 +/- 0.55 80.914% * 97.6730% (0.94 4.77 32.53) = 99.931% kept QG2 VAL 99 - HN LYS+ 63 10.38 +/- 1.47 4.312% * 0.3615% (0.83 0.02 0.02) = 0.020% QG2 VAL 73 - HN LYS+ 63 12.35 +/- 2.02 2.578% * 0.4290% (0.99 0.02 0.02) = 0.014% QG2 ILE 29 - HN LYS+ 63 12.93 +/- 1.37 1.754% * 0.4318% (0.99 0.02 0.02) = 0.010% QG2 VAL 105 - HN LYS+ 63 16.26 +/- 4.01 2.275% * 0.2450% (0.56 0.02 0.02) = 0.007% QG1 VAL 105 - HN LYS+ 63 15.86 +/- 3.96 1.825% * 0.2800% (0.64 0.02 0.02) = 0.006% QD1 LEU 17 - HN LYS+ 63 14.38 +/- 2.54 1.667% * 0.2625% (0.60 0.02 0.02) = 0.006% HG3 LYS+ 110 - HN LYS+ 63 20.29 +/- 6.11 2.119% * 0.1079% (0.25 0.02 0.02) = 0.003% HG12 ILE 68 - HN LYS+ 63 13.51 +/- 1.83 1.701% * 0.1336% (0.31 0.02 0.02) = 0.003% QG2 VAL 80 - HN LYS+ 63 16.47 +/- 1.17 0.855% * 0.0758% (0.17 0.02 0.02) = 0.001% Distance limit 3.79 A violated in 0 structures by 0.05 A, kept. Peak 679 (4.36, 7.83, 119.35 ppm): 7 chemical-shift based assignments, quality = 0.755, support = 3.43, residual support = 6.8: * HB THR 61 - HN LYS+ 63 3.13 +/- 0.42 87.367% * 82.4166% (0.76 3.48 6.80) = 98.000% kept HA LYS+ 60 - HN LYS+ 63 7.01 +/- 0.24 9.017% * 16.1663% (0.48 1.07 7.29) = 1.984% kept HA TRP 51 - HN LYS+ 63 12.53 +/- 1.53 2.107% * 0.3263% (0.52 0.02 0.02) = 0.009% HA2 GLY 26 - HN LYS+ 63 18.97 +/- 2.43 0.507% * 0.5379% (0.86 0.02 0.02) = 0.004% HA ALA 37 - HN LYS+ 63 20.12 +/- 1.72 0.410% * 0.2328% (0.37 0.02 0.02) = 0.001% HA SER 27 - HN LYS+ 63 19.55 +/- 1.77 0.445% * 0.2115% (0.34 0.02 0.02) = 0.001% HA ALA 91 - HN LYS+ 63 28.78 +/- 2.73 0.147% * 0.1086% (0.17 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 680 (2.04, 7.83, 119.35 ppm): 14 chemical-shift based assignments, quality = 0.774, support = 3.11, residual support = 29.8: * HG3 GLU- 64 - HN LYS+ 63 4.38 +/- 0.63 51.059% * 47.9486% (0.83 2.87 29.81) = 62.371% kept HB3 GLU- 64 - HN LYS+ 63 5.52 +/- 0.82 30.362% * 48.4405% (0.68 3.52 29.81) = 37.469% kept HG2 PRO 112 - HN LYS+ 63 17.46 +/- 5.68 1.984% * 1.0433% (0.65 0.08 0.02) = 0.053% HB2 GLU- 45 - HN LYS+ 63 8.54 +/- 1.01 6.877% * 0.2907% (0.72 0.02 0.02) = 0.051% HB3 GLU- 54 - HN LYS+ 63 16.07 +/- 3.47 1.913% * 0.3205% (0.80 0.02 0.02) = 0.016% HB3 LYS+ 110 - HN LYS+ 63 19.85 +/- 5.67 1.513% * 0.3994% (0.99 0.02 0.02) = 0.015% HG2 PRO 116 - HN LYS+ 63 19.16 +/- 7.40 1.642% * 0.1502% (0.37 0.02 0.02) = 0.006% HB3 GLU- 75 - HN LYS+ 63 17.22 +/- 1.58 0.920% * 0.2407% (0.60 0.02 0.02) = 0.006% HB3 GLU- 107 - HN LYS+ 63 19.93 +/- 3.73 0.777% * 0.1646% (0.41 0.02 0.02) = 0.003% HG3 PRO 112 - HN LYS+ 63 18.14 +/- 5.62 1.556% * 0.0701% (0.17 0.02 0.02) = 0.003% HB3 PRO 31 - HN LYS+ 63 22.57 +/- 1.94 0.366% * 0.2428% (0.60 0.02 0.02) = 0.002% HG3 PRO 86 - HN LYS+ 63 26.36 +/- 2.75 0.252% * 0.3344% (0.83 0.02 0.02) = 0.002% HB3 GLU- 10 - HN LYS+ 63 25.69 +/- 3.54 0.282% * 0.2750% (0.68 0.02 0.02) = 0.002% HB2 GLU- 18 - HN LYS+ 63 21.01 +/- 2.06 0.496% * 0.0792% (0.20 0.02 0.02) = 0.001% Distance limit 4.01 A violated in 0 structures by 0.13 A, kept. Peak 681 (1.44, 7.83, 119.35 ppm): 13 chemical-shift based assignments, quality = 0.537, support = 1.99, residual support = 5.96: HG3 LYS+ 60 - HN LYS+ 63 5.05 +/- 1.12 34.840% * 49.0029% (0.48 2.27 7.29) = 81.729% kept HD3 LYS+ 113 - HN LYS+ 63 18.61 +/- 8.57 7.644% * 33.9988% (0.89 0.86 0.02) = 12.441% kept HG2 PRO 59 - HN LYS+ 63 7.85 +/- 0.77 8.676% * 11.1349% (0.48 0.52 0.02) = 4.624% kept HD3 LYS+ 44 - HN LYS+ 63 7.99 +/- 2.10 13.016% * 0.5371% (0.60 0.02 0.02) = 0.335% kept HG3 LYS+ 55 - HN LYS+ 63 13.13 +/- 4.27 7.625% * 0.8174% (0.92 0.02 0.02) = 0.298% kept HG13 ILE 48 - HN LYS+ 63 6.18 +/- 0.94 18.017% * 0.2733% (0.31 0.02 0.02) = 0.236% kept HG3 LYS+ 113 - HN LYS+ 63 18.74 +/- 8.52 5.139% * 0.8546% (0.96 0.02 0.02) = 0.210% kept QG2 THR 38 - HN LYS+ 63 12.53 +/- 1.11 1.874% * 0.7091% (0.80 0.02 0.02) = 0.064% HG3 ARG+ 22 - HN LYS+ 63 17.36 +/- 1.74 0.761% * 0.8174% (0.92 0.02 0.02) = 0.030% QB ALA 91 - HN LYS+ 63 23.16 +/- 2.82 0.324% * 0.6430% (0.72 0.02 0.02) = 0.010% HG LEU 90 - HN LYS+ 63 27.14 +/- 3.47 0.205% * 0.8777% (0.99 0.02 0.02) = 0.009% QB ALA 37 - HN LYS+ 63 16.62 +/- 1.62 0.841% * 0.1971% (0.22 0.02 0.02) = 0.008% HG3 PRO 52 - HN LYS+ 63 15.62 +/- 2.00 1.039% * 0.1366% (0.15 0.02 0.02) = 0.007% Distance limit 4.26 A violated in 0 structures by 0.16 A, kept. Peak 682 (8.74, 7.83, 119.35 ppm): 4 chemical-shift based assignments, quality = 0.643, support = 7.03, residual support = 32.5: * T HN VAL 62 - HN LYS+ 63 2.79 +/- 0.15 94.365% * 98.4268% (0.64 10.00 7.03 32.53) = 99.936% kept T HN GLU- 56 - HN LYS+ 63 13.01 +/- 4.04 4.219% * 1.3645% (0.89 10.00 0.02 0.02) = 0.062% HN ILE 101 - HN LYS+ 63 13.44 +/- 2.71 1.112% * 0.1405% (0.92 1.00 0.02 0.02) = 0.002% HN PHE 34 - HN LYS+ 63 19.26 +/- 1.62 0.304% * 0.0682% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 683 (3.43, 7.83, 119.35 ppm): 4 chemical-shift based assignments, quality = 0.685, support = 5.18, residual support = 32.4: * O HA VAL 62 - HN LYS+ 63 3.47 +/- 0.09 85.570% * 96.5552% (0.68 10.0 5.21 32.53) = 99.509% kept HA ILE 48 - HN LYS+ 63 7.66 +/- 1.07 12.042% * 3.3785% (0.96 1.0 0.50 0.02) = 0.490% kept HA VAL 40 - HN LYS+ 63 13.14 +/- 1.38 1.752% * 0.0351% (0.25 1.0 0.02 0.02) = 0.001% HA VAL 80 - HN LYS+ 63 18.01 +/- 1.15 0.636% * 0.0313% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 684 (8.75, 8.76, 119.28 ppm): 1 diagonal assignment: * HN PHE 34 - HN PHE 34 (0.73) kept Peak 685 (7.31, 8.76, 119.28 ppm): 7 chemical-shift based assignments, quality = 0.831, support = 3.66, residual support = 49.5: * QD PHE 34 - HN PHE 34 2.90 +/- 0.61 68.776% * 53.0271% (0.90 3.68 49.49) = 85.582% kept QE PHE 34 - HN PHE 34 4.77 +/- 0.45 16.680% * 28.2241% (0.45 3.91 49.49) = 11.048% kept HZ PHE 34 - HN PHE 34 6.24 +/- 0.42 7.952% * 17.8334% (0.45 2.47 49.49) = 3.328% kept HN ARG+ 84 - HN PHE 34 10.48 +/- 2.33 3.234% * 0.3104% (0.96 0.02 0.02) = 0.024% HN VAL 47 - HN PHE 34 10.11 +/- 0.92 1.904% * 0.3042% (0.94 0.02 0.61) = 0.014% HN ILE 48 - HN PHE 34 12.27 +/- 1.11 1.073% * 0.1566% (0.49 0.02 0.02) = 0.004% HZ2 TRP 51 - HN PHE 34 17.32 +/- 1.14 0.382% * 0.1442% (0.45 0.02 0.02) = 0.001% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 686 (4.91, 8.76, 119.28 ppm): 2 chemical-shift based assignments, quality = 0.175, support = 3.45, residual support = 13.4: * O HA ALA 33 - HN PHE 34 2.22 +/- 0.03 95.118% * 92.4085% (0.17 10.0 3.46 13.13) = 99.580% kept HA ILE 19 - HN PHE 34 6.22 +/- 0.64 4.882% * 7.5915% (0.15 1.0 1.86 77.72) = 0.420% kept Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 687 (2.60, 8.76, 119.28 ppm): 6 chemical-shift based assignments, quality = 0.798, support = 4.34, residual support = 49.0: * O HB2 PHE 34 - HN PHE 34 3.19 +/- 0.55 81.922% * 90.1603% (0.80 10.0 4.36 49.49) = 98.909% kept HB3 PRO 35 - HN PHE 34 7.24 +/- 0.26 8.402% * 9.6533% (0.69 1.0 2.50 2.29) = 1.086% kept HG2 MET 118 - HN PHE 34 25.54 +/- 9.67 1.179% * 0.1010% (0.90 1.0 0.02 0.02) = 0.002% HG2 PRO 112 - HN PHE 34 20.34 +/- 7.84 5.554% * 0.0189% (0.17 1.0 0.02 0.02) = 0.001% HE3 LYS+ 20 - HN PHE 34 11.17 +/- 1.36 2.406% * 0.0384% (0.34 1.0 0.02 0.42) = 0.001% HB2 ASP- 25 - HN PHE 34 18.84 +/- 2.18 0.537% * 0.0281% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 688 (1.13, 8.76, 119.28 ppm): 5 chemical-shift based assignments, quality = 0.637, support = 3.24, residual support = 16.5: * QB ALA 33 - HN PHE 34 3.20 +/- 0.16 79.733% * 48.2580% (0.57 3.47 13.13) = 83.190% kept HG3 LYS+ 32 - HN PHE 34 7.04 +/- 1.10 15.284% * 50.8192% (0.99 2.09 33.33) = 16.793% kept HD3 LYS+ 111 - HN PHE 34 22.86 +/- 7.45 0.643% * 0.4902% (1.00 0.02 0.02) = 0.007% QG2 THR 79 - HN PHE 34 9.54 +/- 1.30 3.740% * 0.0758% (0.15 0.02 0.02) = 0.006% QG2 THR 61 - HN PHE 34 16.78 +/- 1.32 0.601% * 0.3568% (0.73 0.02 0.02) = 0.005% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 689 (5.01, 8.76, 119.28 ppm): 3 chemical-shift based assignments, quality = 0.671, support = 0.02, residual support = 0.02: HA PRO 31 - HN PHE 34 8.15 +/- 0.40 77.846% * 39.7246% (0.69 0.02 0.02) = 83.591% kept HA ILE 68 - HN PHE 34 17.17 +/- 1.20 8.921% * 44.1962% (0.76 0.02 0.02) = 10.657% kept HA SER 69 - HN PHE 34 15.55 +/- 1.85 13.234% * 16.0792% (0.28 0.02 0.02) = 5.752% kept Distance limit 4.15 A violated in 20 structures by 3.94 A, eliminated. Peak unassigned. Peak 690 (3.15, 8.76, 119.28 ppm): 6 chemical-shift based assignments, quality = 0.606, support = 4.38, residual support = 49.5: * O HB3 PHE 34 - HN PHE 34 2.47 +/- 0.50 92.110% * 99.6596% (0.61 10.0 4.38 49.49) = 99.995% kept HD3 ARG+ 84 - HN PHE 34 8.91 +/- 2.65 5.886% * 0.0507% (0.31 1.0 0.02 0.02) = 0.003% HB3 HIS+ 98 - HN PHE 34 16.45 +/- 0.98 0.434% * 0.1425% (0.87 1.0 0.02 0.02) = 0.001% HE3 LYS+ 117 - HN PHE 34 22.96 +/- 9.56 0.956% * 0.0507% (0.31 1.0 0.02 0.02) = 0.001% HE3 LYS+ 108 - HN PHE 34 22.87 +/- 8.05 0.467% * 0.0507% (0.31 1.0 0.02 0.02) = 0.000% HE3 LYS+ 72 - HN PHE 34 23.17 +/- 1.60 0.148% * 0.0457% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 691 (8.96, 8.76, 119.28 ppm): 6 chemical-shift based assignments, quality = 0.665, support = 3.12, residual support = 65.9: * T HN ILE 19 - HN PHE 34 5.03 +/- 0.67 53.206% * 70.8950% (0.61 10.00 3.60 77.72) = 84.731% kept T HN LEU 17 - HN PHE 34 7.17 +/- 1.64 24.620% * 27.2320% (1.00 10.00 0.47 0.58) = 15.060% kept T HN THR 96 - HN PHE 34 10.81 +/- 1.20 7.217% * 0.8029% (0.69 10.00 0.02 0.02) = 0.130% kept T HN ARG+ 22 - HN PHE 34 13.80 +/- 0.66 2.763% * 0.8933% (0.76 10.00 0.02 0.02) = 0.055% HN MET 97 - HN PHE 34 11.22 +/- 1.04 5.764% * 0.1106% (0.94 1.00 0.02 0.02) = 0.014% HN PHE 21 - HN PHE 34 10.41 +/- 0.58 6.430% * 0.0662% (0.57 1.00 0.02 1.58) = 0.010% Distance limit 4.28 A violated in 0 structures by 0.67 A, kept. Peak 692 (4.69, 8.17, 119.35 ppm): 8 chemical-shift based assignments, quality = 0.752, support = 5.08, residual support = 74.3: * O HA GLN 16 - HN GLN 16 2.85 +/- 0.05 68.642% * 99.1956% (0.75 10.0 5.09 74.46) = 99.844% kept HA2 GLY 30 - HN GLN 16 6.19 +/- 2.46 23.975% * 0.4199% (0.25 1.0 0.26 0.02) = 0.148% kept HA ASN 89 - HN GLN 16 11.43 +/- 2.53 3.742% * 0.0992% (0.75 1.0 0.02 0.02) = 0.005% HA PRO 35 - HN GLN 16 12.39 +/- 2.67 2.042% * 0.0401% (0.30 1.0 0.02 0.02) = 0.001% HA TYR 83 - HN GLN 16 15.84 +/- 2.08 0.504% * 0.0683% (0.52 1.0 0.02 0.02) = 0.001% HA VAL 99 - HN GLN 16 15.96 +/- 1.22 0.418% * 0.0787% (0.60 1.0 0.02 0.02) = 0.000% HA THR 39 - HN GLN 16 16.30 +/- 1.68 0.417% * 0.0401% (0.30 1.0 0.02 0.02) = 0.000% HA THR 61 - HN GLN 16 19.13 +/- 2.47 0.260% * 0.0582% (0.44 1.0 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 693 (1.71, 8.17, 119.35 ppm): 4 chemical-shift based assignments, quality = 0.788, support = 5.27, residual support = 74.5: * O HB2 GLN 16 - HN GLN 16 3.50 +/- 0.25 90.615% * 99.8529% (0.79 10.0 5.27 74.46) = 99.995% kept HG13 ILE 19 - HN GLN 16 9.47 +/- 0.91 4.936% * 0.0468% (0.37 1.0 0.02 1.27) = 0.003% HG2 PRO 52 - HN GLN 16 12.19 +/- 2.16 2.650% * 0.0656% (0.52 1.0 0.02 0.02) = 0.002% HD3 LYS+ 55 - HN GLN 16 14.40 +/- 2.42 1.800% * 0.0347% (0.27 1.0 0.02 0.02) = 0.001% Distance limit 3.81 A violated in 0 structures by 0.01 A, kept. Peak 694 (2.78, 8.17, 119.35 ppm): 3 chemical-shift based assignments, quality = 0.566, support = 0.156, residual support = 0.285: HB2 ASN 119 - HN GLN 16 23.34 +/- 9.33 19.217% * 78.4199% (0.91 0.15 0.02) = 52.017% kept HE3 LYS+ 32 - HN GLN 16 6.84 +/- 3.10 71.898% * 19.0179% (0.19 0.17 0.58) = 47.198% kept HA2 GLY 58 - HN GLN 16 16.88 +/- 2.23 8.885% * 2.5622% (0.22 0.02 0.02) = 0.786% kept Reference assignment not found: HB3 ASN 15 - HN GLN 16 Distance limit 4.09 A violated in 9 structures by 2.68 A, kept. Not enough support, support cutoff is 0.27 Peak unassigned. Peak 696 (8.17, 8.17, 119.35 ppm): 1 diagonal assignment: * HN GLN 16 - HN GLN 16 (0.98) kept Peak 697 (1.88, 8.17, 119.35 ppm): 15 chemical-shift based assignments, quality = 0.715, support = 4.81, residual support = 73.1: * O HB3 GLN 16 - HN GLN 16 3.41 +/- 0.58 49.961% * 92.6201% (0.71 10.0 4.88 74.46) = 98.068% kept HG2 GLU- 18 - HN GLN 16 6.20 +/- 1.20 13.404% * 6.6518% (0.71 1.0 1.44 5.35) = 1.890% kept HB2 PRO 112 - HN GLN 16 18.60 +/- 7.77 13.828% * 0.0465% (0.36 1.0 0.02 0.02) = 0.014% HB VAL 94 - HN GLN 16 8.69 +/- 1.97 11.103% * 0.0479% (0.37 1.0 0.02 0.02) = 0.011% HD3 PRO 52 - HN GLN 16 10.43 +/- 2.11 2.994% * 0.1177% (0.91 1.0 0.02 0.02) = 0.007% HB3 ARG+ 84 - HN GLN 16 13.89 +/- 2.62 1.560% * 0.1144% (0.88 1.0 0.02 0.02) = 0.004% HG2 PRO 112 - HN GLN 16 18.30 +/- 7.34 3.628% * 0.0291% (0.22 1.0 0.02 0.02) = 0.002% HG3 LYS+ 120 - HN GLN 16 23.76 +/- 9.03 0.472% * 0.1275% (0.98 1.0 0.02 0.02) = 0.001% HB3 ARG+ 53 - HN GLN 16 15.31 +/- 2.49 0.855% * 0.0435% (0.34 1.0 0.02 0.02) = 0.001% HB3 CYS 123 - HN GLN 16 24.28 +/- 9.36 0.518% * 0.0621% (0.48 1.0 0.02 0.02) = 0.001% HD2 PRO 59 - HN GLN 16 17.64 +/- 1.88 0.455% * 0.0524% (0.40 1.0 0.02 0.02) = 0.001% HB3 GLN 102 - HN GLN 16 20.96 +/- 3.89 0.484% * 0.0197% (0.15 1.0 0.02 0.02) = 0.000% HB2 PRO 104 - HN GLN 16 23.41 +/- 4.99 0.315% * 0.0252% (0.19 1.0 0.02 0.02) = 0.000% HB3 LYS+ 72 - HN GLN 16 22.91 +/- 1.88 0.209% * 0.0223% (0.17 1.0 0.02 0.02) = 0.000% HB3 LYS+ 60 - HN GLN 16 22.01 +/- 2.37 0.215% * 0.0197% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 698 (2.25, 8.17, 119.35 ppm): 16 chemical-shift based assignments, quality = 0.885, support = 3.89, residual support = 49.5: * HG3 GLN 16 - HN GLN 16 3.83 +/- 0.92 28.230% * 67.0015% (0.85 5.07 74.46) = 66.203% kept HB3 ASN 15 - HN GLN 16 3.15 +/- 0.90 39.717% * 23.7598% (0.96 1.59 0.50) = 33.030% kept HG3 GLU- 18 - HN GLN 16 7.28 +/- 1.17 4.470% * 3.6144% (0.19 1.20 5.35) = 0.566% kept HG3 GLU- 107 - HN GLN 16 20.59 +/- 7.07 0.716% * 3.8058% (0.82 0.30 0.02) = 0.095% HG3 GLU- 10 - HN GLN 16 10.06 +/- 2.10 2.694% * 0.2730% (0.88 0.02 0.02) = 0.026% HB3 PRO 112 - HN GLN 16 18.74 +/- 7.69 9.589% * 0.0746% (0.24 0.02 0.02) = 0.025% HG2 PRO 112 - HN GLN 16 18.30 +/- 7.34 1.943% * 0.3016% (0.98 0.02 0.02) = 0.021% HB2 GLU- 50 - HN GLN 16 8.66 +/- 3.76 8.009% * 0.0470% (0.15 0.02 0.75) = 0.013% HB2 PRO 52 - HN GLN 16 11.72 +/- 2.50 1.466% * 0.1143% (0.37 0.02 0.02) = 0.006% HB3 GLU- 45 - HN GLN 16 16.05 +/- 2.46 0.481% * 0.2438% (0.79 0.02 0.02) = 0.004% HG3 GLU- 54 - HN GLN 16 15.76 +/- 2.68 0.398% * 0.2326% (0.75 0.02 0.02) = 0.003% HB VAL 80 - HN GLN 16 13.50 +/- 1.37 0.687% * 0.1252% (0.40 0.02 0.02) = 0.003% HG3 GLU- 109 - HN GLN 16 20.00 +/- 6.60 0.631% * 0.1143% (0.37 0.02 0.02) = 0.003% HB3 LYS+ 117 - HN GLN 16 21.78 +/- 8.37 0.546% * 0.1038% (0.34 0.02 0.02) = 0.002% HG3 GLN 102 - HN GLN 16 21.39 +/- 4.14 0.285% * 0.0846% (0.27 0.02 0.02) = 0.001% HG3 GLU- 75 - HN GLN 16 23.80 +/- 1.97 0.140% * 0.1038% (0.34 0.02 0.02) = 0.001% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 699 (2.08, 8.17, 119.35 ppm): 12 chemical-shift based assignments, quality = 0.949, support = 4.31, residual support = 74.4: * HG2 GLN 16 - HN GLN 16 3.53 +/- 0.71 78.161% * 96.4355% (0.95 4.31 74.46) = 99.904% kept HG2 PRO 112 - HN GLN 16 18.30 +/- 7.34 6.632% * 0.3553% (0.75 0.02 0.02) = 0.031% HB2 LYS+ 110 - HN GLN 16 19.70 +/- 6.43 5.858% * 0.3364% (0.71 0.02 0.02) = 0.026% HD3 LYS+ 110 - HN GLN 16 20.93 +/- 6.07 2.415% * 0.3710% (0.79 0.02 0.02) = 0.012% HB ILE 101 - HN GLN 16 18.01 +/- 2.42 1.370% * 0.4382% (0.93 0.02 0.02) = 0.008% HB3 LYS+ 120 - HN GLN 16 23.80 +/- 8.97 0.807% * 0.4633% (0.98 0.02 0.02) = 0.005% HB VAL 62 - HN GLN 16 18.95 +/- 2.42 0.809% * 0.4019% (0.85 0.02 0.02) = 0.004% HB3 GLU- 75 - HN GLN 16 22.26 +/- 1.71 0.410% * 0.4387% (0.93 0.02 0.02) = 0.002% HB2 MET 118 - HN GLN 16 23.20 +/- 7.79 0.796% * 0.2255% (0.48 0.02 0.02) = 0.002% HB VAL 65 - HN GLN 16 17.07 +/- 2.76 1.170% * 0.1430% (0.30 0.02 0.02) = 0.002% HB VAL 125 - HN GLN 16 26.63 +/- 9.96 0.381% * 0.2997% (0.64 0.02 0.02) = 0.002% HB2 GLU- 45 - HN GLN 16 16.68 +/- 2.62 1.192% * 0.0917% (0.19 0.02 0.02) = 0.001% Distance limit 4.24 A violated in 0 structures by 0.02 A, kept. Peak 700 (4.12, 8.25, 118.98 ppm): 18 chemical-shift based assignments, quality = 0.518, support = 0.02, residual support = 0.02: HA LYS+ 110 - HN THR 106 11.58 +/- 2.44 14.847% * 5.7235% (0.48 0.02 0.02) = 16.617% kept HA ARG+ 53 - HN THR 106 17.10 +/- 5.00 8.226% * 8.9862% (0.75 0.02 0.02) = 14.454% kept HA THR 24 - HN THR 106 10.89 +/- 3.46 17.106% * 2.9320% (0.25 0.02 0.02) = 9.808% kept HA ALA 70 - HN LYS+ 81 13.39 +/- 2.41 9.306% * 4.6918% (0.39 0.02 0.02) = 8.538% kept HA THR 46 - HN LYS+ 81 14.70 +/- 1.08 6.080% * 7.1407% (0.60 0.02 0.02) = 8.490% kept HA LYS+ 63 - HN THR 106 19.86 +/- 4.59 4.475% * 6.6571% (0.56 0.02 0.02) = 5.826% kept HB3 SER 49 - HN LYS+ 81 17.48 +/- 1.87 3.766% * 6.9612% (0.58 0.02 0.02) = 5.127% kept HA2 GLY 71 - HN THR 106 19.16 +/- 4.29 5.344% * 4.8341% (0.41 0.02 0.02) = 5.051% kept HA ALA 70 - HN THR 106 20.26 +/- 4.18 3.152% * 7.1319% (0.60 0.02 0.02) = 4.396% kept HB3 SER 49 - HN THR 106 21.89 +/- 3.84 2.051% * 10.5816% (0.89 0.02 0.02) = 4.243% kept HA THR 46 - HN THR 106 22.30 +/- 3.68 1.885% * 10.8545% (0.91 0.02 0.02) = 4.001% kept HB2 SER 88 - HN THR 106 26.70 +/- 7.77 7.148% * 2.6179% (0.22 0.02 0.02) = 3.659% kept HA2 GLY 71 - HN LYS+ 81 16.59 +/- 2.03 4.257% * 3.1801% (0.27 0.02 0.02) = 2.647% kept HA LYS+ 63 - HN LYS+ 81 20.71 +/- 1.89 2.279% * 4.3795% (0.37 0.02 0.02) = 1.951% kept HB2 SER 88 - HN LYS+ 81 16.70 +/- 2.81 5.679% * 1.7222% (0.14 0.02 0.02) = 1.913% kept HA ARG+ 53 - HN LYS+ 81 24.63 +/- 1.46 1.216% * 5.9117% (0.50 0.02 0.02) = 1.405% kept HA LYS+ 110 - HN LYS+ 81 27.07 +/- 6.81 1.870% * 3.7653% (0.32 0.02 0.02) = 1.377% kept HA THR 24 - HN LYS+ 81 24.08 +/- 0.72 1.315% * 1.9289% (0.16 0.02 0.02) = 0.496% kept Distance limit 3.15 A violated in 19 structures by 4.75 A, eliminated. Peak unassigned. Peak 701 (8.25, 8.26, 118.98 ppm): 2 diagonal assignments: * HN THR 106 - HN THR 106 (0.98) kept HN LYS+ 81 - HN LYS+ 81 (0.35) kept Peak 703 (4.29, 8.25, 118.98 ppm): 30 chemical-shift based assignments, quality = 0.984, support = 3.34, residual support = 22.0: * O HA THR 106 - HN THR 106 2.89 +/- 0.06 59.529% * 98.5445% (0.98 10.0 3.34 21.97) = 99.969% kept HA ASP- 36 - HN LYS+ 81 7.52 +/- 2.63 9.848% * 0.0564% (0.56 1.0 0.02 0.02) = 0.009% HA ARG+ 84 - HN LYS+ 81 6.50 +/- 0.53 6.260% * 0.0394% (0.39 1.0 0.02 24.71) = 0.004% HB3 CYS 121 - HN THR 106 21.04 +/- 6.36 1.540% * 0.0979% (0.98 1.0 0.02 0.02) = 0.003% HA CYS 121 - HN THR 106 21.83 +/- 6.21 0.987% * 0.0979% (0.98 1.0 0.02 0.02) = 0.002% HA VAL 94 - HN LYS+ 81 10.76 +/- 2.03 1.973% * 0.0420% (0.42 1.0 0.02 0.02) = 0.001% HA ALA 93 - HN LYS+ 81 12.58 +/- 3.93 5.636% * 0.0145% (0.14 1.0 0.02 0.02) = 0.001% HA ILE 29 - HN THR 106 16.54 +/- 4.58 1.691% * 0.0371% (0.37 1.0 0.02 0.02) = 0.001% HA SER 85 - HN LYS+ 81 10.19 +/- 0.71 1.457% * 0.0394% (0.39 1.0 0.02 0.02) = 0.001% HA VAL 122 - HN LYS+ 81 28.66 +/-11.27 0.933% * 0.0543% (0.54 1.0 0.02 0.02) = 0.001% HA GLU- 64 - HN THR 106 17.32 +/- 5.62 1.740% * 0.0246% (0.25 1.0 0.02 0.02) = 0.001% HA PRO 52 - HN THR 106 17.47 +/- 4.14 0.703% * 0.0599% (0.60 1.0 0.02 0.02) = 0.001% HA GLU- 56 - HN THR 106 17.35 +/- 4.81 1.000% * 0.0371% (0.37 1.0 0.02 0.02) = 0.001% HA ALA 93 - HN THR 106 24.65 +/- 7.38 1.594% * 0.0220% (0.22 1.0 0.02 0.02) = 0.001% HA LEU 90 - HN LYS+ 81 15.73 +/- 3.34 0.566% * 0.0583% (0.58 1.0 0.02 0.02) = 0.001% HA VAL 122 - HN THR 106 20.95 +/- 5.29 0.357% * 0.0825% (0.82 1.0 0.02 0.02) = 0.001% HA LEU 90 - HN THR 106 26.59 +/- 7.11 0.327% * 0.0886% (0.88 1.0 0.02 0.02) = 0.000% HA SER 85 - HN THR 106 23.37 +/- 6.74 0.483% * 0.0599% (0.60 1.0 0.02 0.02) = 0.000% HA VAL 94 - HN THR 106 22.94 +/- 6.18 0.447% * 0.0639% (0.64 1.0 0.02 0.02) = 0.000% HA CYS 121 - HN LYS+ 81 29.12 +/-11.37 0.386% * 0.0644% (0.64 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HN THR 106 23.54 +/- 5.70 0.282% * 0.0599% (0.60 1.0 0.02 0.02) = 0.000% HB3 CYS 121 - HN LYS+ 81 28.69 +/-11.23 0.244% * 0.0644% (0.64 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HN LYS+ 81 11.30 +/- 0.85 1.046% * 0.0145% (0.14 1.0 0.02 0.02) = 0.000% HA ASP- 36 - HN THR 106 29.21 +/- 5.39 0.088% * 0.0857% (0.86 1.0 0.02 0.02) = 0.000% HA THR 106 - HN LYS+ 81 26.80 +/- 4.85 0.113% * 0.0648% (0.65 1.0 0.02 0.02) = 0.000% HA ILE 29 - HN LYS+ 81 18.14 +/- 0.97 0.246% * 0.0244% (0.24 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN LYS+ 81 22.60 +/- 0.93 0.126% * 0.0394% (0.39 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HN LYS+ 81 24.73 +/- 3.32 0.123% * 0.0244% (0.24 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HN LYS+ 81 21.30 +/- 1.73 0.159% * 0.0162% (0.16 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HN THR 106 24.47 +/- 2.89 0.114% * 0.0220% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 706 (2.00, 8.25, 118.98 ppm): 36 chemical-shift based assignments, quality = 0.555, support = 1.62, residual support = 5.03: * HB3 GLU- 107 - HN THR 106 5.34 +/- 0.99 22.994% * 28.5265% (0.48 2.03 8.61) = 54.395% kept HG3 PRO 112 - HN THR 106 11.01 +/- 4.69 9.298% * 23.4148% (0.79 1.01 1.05) = 18.054% kept HG2 PRO 112 - HN THR 106 11.28 +/- 4.14 5.653% * 30.8270% (0.53 1.99 1.05) = 14.452% kept HB2 LYS+ 108 - HN THR 106 7.19 +/- 2.07 16.391% * 7.5446% (0.68 0.38 0.02) = 10.255% kept HG3 PRO 104 - HN THR 106 7.93 +/- 0.98 7.931% * 3.4847% (0.22 0.54 0.02) = 2.292% kept HB2 GLU- 18 - HN LYS+ 81 11.11 +/- 1.73 2.508% * 0.2909% (0.50 0.02 0.02) = 0.061% HB3 GLU- 10 - HN THR 106 22.63 +/- 8.61 4.397% * 0.1443% (0.25 0.02 0.02) = 0.053% HB3 GLU- 54 - HN THR 106 16.21 +/- 6.11 6.077% * 0.1013% (0.17 0.02 0.02) = 0.051% HB3 GLU- 56 - HN THR 106 17.68 +/- 5.09 3.037% * 0.1786% (0.30 0.02 0.02) = 0.045% HG2 PRO 116 - HN THR 106 17.19 +/- 4.67 1.685% * 0.3044% (0.52 0.02 0.02) = 0.043% HB3 GLU- 64 - HN THR 106 16.36 +/- 5.45 2.865% * 0.1443% (0.25 0.02 0.02) = 0.034% HB3 MET 118 - HN THR 106 20.71 +/- 5.60 0.737% * 0.5019% (0.86 0.02 0.02) = 0.031% HB3 GLU- 75 - HN LYS+ 81 10.04 +/- 1.47 3.260% * 0.0945% (0.16 0.02 0.02) = 0.026% HB2 HIS+ 14 - HN THR 106 24.40 +/- 5.99 0.606% * 0.5019% (0.86 0.02 0.02) = 0.025% HB3 PRO 31 - HN THR 106 21.68 +/- 6.36 1.633% * 0.1786% (0.30 0.02 0.02) = 0.024% HB2 PRO 86 - HN LYS+ 81 12.75 +/- 1.21 1.473% * 0.1853% (0.32 0.02 0.02) = 0.023% HB2 GLU- 18 - HN THR 106 24.13 +/- 5.91 0.605% * 0.4422% (0.75 0.02 0.02) = 0.022% HB2 PRO 86 - HN THR 106 24.79 +/- 6.37 0.740% * 0.2817% (0.48 0.02 0.02) = 0.017% HG3 GLU- 64 - HN THR 106 17.85 +/- 5.68 1.721% * 0.0893% (0.15 0.02 0.02) = 0.013% HB3 MET 118 - HN LYS+ 81 28.43 +/- 9.42 0.427% * 0.3302% (0.56 0.02 0.02) = 0.012% HG3 PRO 112 - HN LYS+ 81 25.46 +/- 5.96 0.394% * 0.3048% (0.52 0.02 0.02) = 0.010% HB2 HIS+ 14 - HN LYS+ 81 22.23 +/- 2.25 0.312% * 0.3302% (0.56 0.02 0.02) = 0.009% HG2 PRO 116 - HN LYS+ 81 26.08 +/- 8.70 0.486% * 0.2003% (0.34 0.02 0.02) = 0.008% HG2 PRO 112 - HN LYS+ 81 24.95 +/- 6.19 0.459% * 0.2043% (0.35 0.02 0.02) = 0.008% HB2 LYS+ 108 - HN LYS+ 81 25.72 +/- 6.19 0.345% * 0.2615% (0.45 0.02 0.02) = 0.007% HB VAL 73 - HN LYS+ 81 15.68 +/- 1.35 0.980% * 0.0667% (0.11 0.02 0.02) = 0.005% HB3 PRO 31 - HN LYS+ 81 18.57 +/- 2.45 0.479% * 0.1175% (0.20 0.02 0.02) = 0.005% HB3 GLU- 107 - HN LYS+ 81 26.28 +/- 5.18 0.267% * 0.1853% (0.32 0.02 0.02) = 0.004% HB VAL 73 - HN THR 106 19.86 +/- 3.06 0.473% * 0.1013% (0.17 0.02 0.02) = 0.004% HB3 GLU- 75 - HN THR 106 25.07 +/- 3.16 0.221% * 0.1436% (0.24 0.02 0.02) = 0.003% HB3 GLU- 64 - HN LYS+ 81 21.79 +/- 1.75 0.323% * 0.0949% (0.16 0.02 0.02) = 0.003% HB3 GLU- 10 - HN LYS+ 81 21.49 +/- 2.87 0.320% * 0.0949% (0.16 0.02 0.02) = 0.003% HB3 GLU- 56 - HN LYS+ 81 25.18 +/- 3.25 0.221% * 0.1175% (0.20 0.02 0.02) = 0.002% HG3 GLU- 64 - HN LYS+ 81 22.23 +/- 1.52 0.287% * 0.0587% (0.10 0.02 0.02) = 0.001% HG3 PRO 104 - HN LYS+ 81 27.69 +/- 3.87 0.197% * 0.0847% (0.14 0.02 0.02) = 0.001% HB3 GLU- 54 - HN LYS+ 81 25.74 +/- 2.68 0.198% * 0.0667% (0.11 0.02 0.02) = 0.001% Distance limit 4.63 A violated in 0 structures by 0.06 A, kept. Peak 707 (1.66, 8.24, 118.98 ppm): 20 chemical-shift based assignments, quality = 0.746, support = 5.21, residual support = 77.7: * O HB3 LYS+ 81 - HN LYS+ 81 2.36 +/- 0.22 76.746% * 90.8113% (0.75 10.0 5.27 78.62) = 98.385% kept HG3 ARG+ 84 - HN LYS+ 81 4.24 +/- 0.35 14.343% * 7.9383% (0.82 1.0 1.58 24.71) = 1.607% kept HB3 MET 97 - HN LYS+ 81 10.09 +/- 1.27 1.376% * 0.1066% (0.87 1.0 0.02 0.02) = 0.002% HG2 ARG+ 22 - HN THR 106 12.42 +/- 3.94 1.981% * 0.0387% (0.32 1.0 0.02 0.02) = 0.001% HG13 ILE 19 - HN LYS+ 81 9.29 +/- 1.31 1.581% * 0.0371% (0.30 1.0 0.02 0.02) = 0.001% HB ILE 100 - HN THR 106 13.72 +/- 1.75 0.471% * 0.0942% (0.77 1.0 0.02 0.02) = 0.001% HB3 MET 97 - HN THR 106 18.65 +/- 4.65 0.365% * 0.0923% (0.76 1.0 0.02 0.02) = 0.000% HB3 MET 126 - HN LYS+ 81 34.49 +/-13.59 0.278% * 0.1028% (0.84 1.0 0.02 0.02) = 0.000% HB3 LYS+ 66 - HN LYS+ 81 16.59 +/- 1.32 0.245% * 0.1085% (0.89 1.0 0.02 0.02) = 0.000% HB3 LYS+ 66 - HN THR 106 18.00 +/- 3.66 0.254% * 0.0940% (0.77 1.0 0.02 0.02) = 0.000% HD3 LYS+ 55 - HN THR 106 16.12 +/- 4.18 0.431% * 0.0422% (0.35 1.0 0.02 0.02) = 0.000% HG2 PRO 52 - HN THR 106 16.15 +/- 4.31 0.857% * 0.0210% (0.17 1.0 0.02 0.02) = 0.000% HB ILE 100 - HN LYS+ 81 19.59 +/- 1.47 0.156% * 0.1087% (0.89 1.0 0.02 0.02) = 0.000% HB3 MET 126 - HN THR 106 27.07 +/- 7.10 0.149% * 0.0891% (0.73 1.0 0.02 0.02) = 0.000% HG2 ARG+ 22 - HN LYS+ 81 17.66 +/- 1.78 0.225% * 0.0447% (0.37 1.0 0.02 0.02) = 0.000% HG3 ARG+ 84 - HN THR 106 25.87 +/- 5.62 0.109% * 0.0869% (0.71 1.0 0.02 0.02) = 0.000% HD3 LYS+ 55 - HN LYS+ 81 22.70 +/- 2.94 0.110% * 0.0487% (0.40 1.0 0.02 0.02) = 0.000% HG13 ILE 19 - HN THR 106 21.37 +/- 4.32 0.165% * 0.0321% (0.26 1.0 0.02 0.02) = 0.000% HB3 LYS+ 81 - HN THR 106 29.01 +/- 4.97 0.059% * 0.0787% (0.65 1.0 0.02 0.02) = 0.000% HG2 PRO 52 - HN LYS+ 81 22.15 +/- 1.17 0.099% * 0.0242% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 708 (7.78, 7.79, 118.77 ppm): 1 diagonal assignment: * HN THR 46 - HN THR 46 (0.90) kept Peak 709 (7.31, 7.79, 118.77 ppm): 7 chemical-shift based assignments, quality = 0.881, support = 4.57, residual support = 21.5: * HN VAL 47 - HN THR 46 2.63 +/- 0.15 63.213% * 65.9366% (0.92 4.79 23.68) = 90.272% kept HN ILE 48 - HN THR 46 4.17 +/- 0.31 16.719% * 22.2602% (0.53 2.84 0.20) = 8.061% kept QE PHE 34 - HN THR 46 5.40 +/- 0.64 8.454% * 5.6065% (0.41 0.92 3.79) = 1.027% kept HZ PHE 34 - HN THR 46 6.34 +/- 0.71 5.053% * 5.5338% (0.41 0.90 3.79) = 0.606% kept QD PHE 34 - HN THR 46 6.22 +/- 0.70 5.624% * 0.2585% (0.87 0.02 3.79) = 0.031% HN ARG+ 84 - HN THR 46 15.39 +/- 1.08 0.337% * 0.2819% (0.94 0.02 0.02) = 0.002% HZ2 TRP 51 - HN THR 46 12.73 +/- 1.03 0.600% * 0.1225% (0.41 0.02 0.02) = 0.002% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 710 (4.51, 7.79, 118.77 ppm): 7 chemical-shift based assignments, quality = 0.834, support = 4.44, residual support = 34.6: * O HB THR 46 - HN THR 46 2.27 +/- 0.46 95.903% * 99.5819% (0.83 10.0 4.44 34.65) = 99.997% kept HA LYS+ 55 - HN THR 46 14.75 +/- 2.98 0.978% * 0.1190% (1.00 1.0 0.02 0.02) = 0.001% HB THR 79 - HN THR 46 13.50 +/- 0.76 0.630% * 0.1101% (0.92 1.0 0.02 0.02) = 0.001% HA LYS+ 32 - HN THR 46 12.94 +/- 1.76 1.565% * 0.0209% (0.17 1.0 0.02 0.02) = 0.000% HA SER 77 - HN THR 46 15.15 +/- 0.93 0.406% * 0.0723% (0.61 1.0 0.02 0.02) = 0.000% HA CYS 123 - HN THR 46 26.00 +/- 8.15 0.345% * 0.0723% (0.61 1.0 0.02 0.02) = 0.000% HA ALA 103 - HN THR 46 21.20 +/- 1.87 0.173% * 0.0236% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 711 (8.21, 7.79, 118.77 ppm): 9 chemical-shift based assignments, quality = 0.988, support = 5.3, residual support = 36.8: * T HN GLU- 45 - HN THR 46 2.46 +/- 0.16 83.684% * 95.5572% (0.99 10.00 5.31 36.89) = 99.656% kept HN SER 49 - HN THR 46 5.04 +/- 0.42 10.381% * 2.6046% (0.31 1.00 1.75 2.65) = 0.337% kept T HN VAL 94 - HN THR 46 16.24 +/- 1.83 0.368% * 0.8053% (0.83 10.00 0.02 0.02) = 0.004% T HN VAL 105 - HN THR 46 21.13 +/- 2.26 0.160% * 0.8363% (0.87 10.00 0.02 0.02) = 0.002% HN ALA 33 - HN THR 46 12.38 +/- 1.72 0.989% * 0.0585% (0.61 1.00 0.02 0.02) = 0.001% HN GLY 58 - HN THR 46 12.48 +/- 2.25 1.775% * 0.0191% (0.20 1.00 0.02 0.02) = 0.000% HN LEU 67 - HN THR 46 9.08 +/- 1.02 1.856% * 0.0130% (0.14 1.00 0.02 0.02) = 0.000% HN ALA 11 - HN THR 46 19.33 +/- 2.66 0.216% * 0.0930% (0.96 1.00 0.02 0.02) = 0.000% HN LYS+ 81 - HN THR 46 13.21 +/- 0.76 0.571% * 0.0130% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 712 (4.10, 7.79, 118.77 ppm): 5 chemical-shift based assignments, quality = 0.646, support = 4.19, residual support = 34.5: * O HA THR 46 - HN THR 46 2.83 +/- 0.05 85.757% * 96.3666% (0.65 10.0 4.20 34.65) = 99.587% kept HB3 SER 49 - HN THR 46 6.23 +/- 1.16 10.527% * 3.2078% (0.75 1.0 0.57 2.65) = 0.407% kept HA LYS+ 63 - HN THR 46 10.80 +/- 1.78 3.051% * 0.1438% (0.96 1.0 0.02 0.02) = 0.005% HA ALA 70 - HN THR 46 18.03 +/- 1.27 0.354% * 0.1409% (0.94 1.0 0.02 0.02) = 0.001% HA THR 24 - HN THR 46 18.52 +/- 0.62 0.310% * 0.1409% (0.94 1.0 0.02 0.02) = 0.001% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 713 (2.07, 7.79, 118.77 ppm): 13 chemical-shift based assignments, quality = 0.31, support = 4.48, residual support = 36.7: * HB2 GLU- 45 - HN THR 46 3.89 +/- 0.27 65.612% * 89.7521% (0.31 4.50 36.89) = 99.504% kept HB VAL 62 - HN THR 46 7.59 +/- 1.76 14.064% * 1.2463% (0.96 0.02 0.02) = 0.296% kept HB VAL 65 - HN THR 46 8.69 +/- 2.09 10.437% * 0.2556% (0.20 0.02 0.02) = 0.045% HG2 GLN 16 - HN THR 46 14.26 +/- 2.58 1.851% * 1.1202% (0.87 0.02 0.02) = 0.035% HB3 GLU- 75 - HN THR 46 14.27 +/- 1.49 1.738% * 1.1921% (0.92 0.02 0.02) = 0.035% HB ILE 101 - HN THR 46 16.04 +/- 1.49 1.047% * 1.2885% (1.00 0.02 0.02) = 0.023% HG2 PRO 112 - HN THR 46 18.26 +/- 5.04 0.986% * 0.9757% (0.75 0.02 0.02) = 0.016% HD3 LYS+ 110 - HN THR 46 21.24 +/- 5.25 0.900% * 0.8354% (0.65 0.02 0.02) = 0.013% HB2 LYS+ 110 - HN THR 46 20.44 +/- 4.69 0.765% * 0.7311% (0.57 0.02 0.02) = 0.009% HB3 LYS+ 120 - HN THR 46 24.67 +/- 7.11 0.412% * 1.2463% (0.96 0.02 0.02) = 0.009% HB VAL 125 - HN THR 46 28.26 +/- 9.16 0.508% * 0.6286% (0.49 0.02 0.02) = 0.005% HB2 MET 118 - HN THR 46 23.36 +/- 6.48 0.685% * 0.4405% (0.34 0.02 0.02) = 0.005% HG3 PRO 86 - HN THR 46 18.84 +/- 2.93 0.994% * 0.2875% (0.22 0.02 0.02) = 0.005% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 714 (2.22, 7.79, 118.77 ppm): 14 chemical-shift based assignments, quality = 0.5, support = 4.94, residual support = 35.9: HB3 GLU- 45 - HN THR 46 2.85 +/- 0.31 81.515% * 73.4989% (0.49 5.07 36.89) = 97.036% kept * HB2 GLU- 50 - HN THR 46 7.15 +/- 1.41 8.399% * 21.2055% (1.00 0.71 2.32) = 2.885% kept HA1 GLY 58 - HN THR 46 12.57 +/- 2.24 2.386% * 0.5744% (0.96 0.02 0.02) = 0.022% HG3 MET 97 - HN THR 46 10.68 +/- 1.69 1.960% * 0.5744% (0.96 0.02 0.02) = 0.018% HG3 GLU- 18 - HN THR 46 12.48 +/- 1.44 1.099% * 0.5939% (1.00 0.02 0.02) = 0.011% HB2 PRO 52 - HN THR 46 14.03 +/- 0.54 0.791% * 0.5338% (0.90 0.02 0.02) = 0.007% HG3 GLN 16 - HN THR 46 13.44 +/- 2.77 1.264% * 0.2447% (0.41 0.02 0.02) = 0.005% HG2 PRO 112 - HN THR 46 18.26 +/- 5.04 0.509% * 0.5952% (1.00 0.02 0.02) = 0.005% HG3 GLN 102 - HN THR 46 17.88 +/- 2.41 0.456% * 0.5744% (0.96 0.02 0.02) = 0.004% HG3 MET 126 - HN THR 46 31.78 +/- 9.16 0.253% * 0.5338% (0.90 0.02 0.02) = 0.002% HG3 GLU- 109 - HN THR 46 22.06 +/- 3.63 0.243% * 0.5338% (0.90 0.02 0.02) = 0.002% HB3 ASN 15 - HN THR 46 16.04 +/- 2.26 0.573% * 0.1484% (0.25 0.02 0.02) = 0.001% HG3 GLU- 10 - HN THR 46 20.94 +/- 2.96 0.259% * 0.2234% (0.37 0.02 0.02) = 0.001% HG2 MET 126 - HN THR 46 31.52 +/- 9.30 0.293% * 0.1655% (0.28 0.02 0.02) = 0.001% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 715 (1.31, 7.79, 118.77 ppm): 6 chemical-shift based assignments, quality = 0.763, support = 5.77, residual support = 34.6: * QG2 THR 46 - HN THR 46 2.85 +/- 0.66 94.681% * 98.8419% (0.76 5.77 34.65) = 99.986% kept HB2 LYS+ 55 - HN THR 46 13.73 +/- 3.06 2.187% * 0.3255% (0.73 0.02 0.02) = 0.008% QB ALA 103 - HN THR 46 17.85 +/- 1.77 0.576% * 0.4240% (0.94 0.02 0.02) = 0.003% HB2 ARG+ 22 - HN THR 46 14.84 +/- 1.00 0.947% * 0.1843% (0.41 0.02 0.02) = 0.002% HG13 ILE 101 - HN THR 46 15.46 +/- 1.13 0.842% * 0.1246% (0.28 0.02 0.02) = 0.001% HG2 LYS+ 81 - HN THR 46 15.81 +/- 1.35 0.767% * 0.0998% (0.22 0.02 0.02) = 0.001% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 716 (3.87, 7.79, 118.77 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 4.83, residual support = 36.9: * O HA GLU- 45 - HN THR 46 3.57 +/- 0.04 79.795% * 99.3115% (0.99 10.0 4.83 36.89) = 99.982% kept HD3 PRO 35 - HN THR 46 8.23 +/- 1.68 11.608% * 0.0728% (0.73 1.0 0.02 0.02) = 0.011% HB2 SER 85 - HN THR 46 16.06 +/- 1.96 1.118% * 0.0925% (0.92 1.0 0.02 0.02) = 0.001% HA2 GLY 114 - HN THR 46 20.20 +/- 6.52 1.026% * 0.0948% (0.95 1.0 0.02 0.02) = 0.001% HD2 PRO 116 - HN THR 46 20.12 +/- 6.63 1.247% * 0.0648% (0.65 1.0 0.02 0.02) = 0.001% HB3 SER 77 - HN THR 46 16.78 +/- 0.91 0.799% * 0.0948% (0.95 1.0 0.02 0.02) = 0.001% HD2 PRO 86 - HN THR 46 17.20 +/- 2.53 1.259% * 0.0567% (0.57 1.0 0.02 0.02) = 0.001% HB3 SER 27 - HN THR 46 18.03 +/- 1.49 0.695% * 0.1000% (1.00 1.0 0.02 0.02) = 0.001% HB3 SER 88 - HN THR 46 20.39 +/- 3.03 0.711% * 0.0899% (0.90 1.0 0.02 0.02) = 0.001% HA LYS+ 117 - HN THR 46 21.43 +/- 7.72 1.741% * 0.0223% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 717 (3.70, 8.24, 118.99 ppm): 6 chemical-shift based assignments, quality = 0.884, support = 6.22, residual support = 78.6: * O HA LYS+ 81 - HN LYS+ 81 2.78 +/- 0.04 95.440% * 99.5614% (0.88 10.0 6.22 78.62) = 99.996% kept HB3 SER 69 - HN LYS+ 81 9.98 +/- 2.16 2.838% * 0.0893% (0.79 1.0 0.02 0.02) = 0.003% HB2 TRP 51 - HN THR 106 16.79 +/- 3.77 0.838% * 0.0860% (0.76 1.0 0.02 0.02) = 0.001% HB2 TRP 51 - HN LYS+ 81 18.41 +/- 1.16 0.342% * 0.0987% (0.88 1.0 0.02 0.02) = 0.000% HB3 SER 69 - HN THR 106 21.73 +/- 3.82 0.359% * 0.0778% (0.69 1.0 0.02 0.02) = 0.000% HA LYS+ 81 - HN THR 106 27.37 +/- 5.44 0.183% * 0.0868% (0.77 1.0 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 718 (1.62, 8.24, 118.99 ppm): 20 chemical-shift based assignments, quality = 0.734, support = 0.02, residual support = 0.02: HG3 LYS+ 78 - HN LYS+ 81 7.49 +/- 0.91 20.058% * 6.9390% (0.88 0.02 0.02) = 26.489% kept HG LEU 43 - HN LYS+ 81 8.04 +/- 0.89 16.361% * 6.4197% (0.82 0.02 0.02) = 19.991% kept HG12 ILE 101 - HN THR 106 10.14 +/- 2.82 11.415% * 5.4360% (0.69 0.02 0.02) = 11.810% kept HG2 LYS+ 110 - HN THR 106 12.36 +/- 2.62 8.211% * 4.8536% (0.62 0.02 0.02) = 7.585% kept HG LEU 23 - HN THR 106 13.51 +/- 3.47 6.721% * 5.0629% (0.64 0.02 0.02) = 6.476% kept HB3 PRO 52 - HN THR 106 16.70 +/- 4.35 6.111% * 3.9211% (0.50 0.02 0.02) = 4.561% kept HB ILE 68 - HN THR 106 16.56 +/- 3.77 3.053% * 5.5954% (0.71 0.02 0.02) = 3.251% kept HB ILE 68 - HN LYS+ 81 14.57 +/- 1.14 2.514% * 6.4197% (0.82 0.02 0.02) = 3.072% kept HB VAL 122 - HN THR 106 20.25 +/- 5.14 2.757% * 5.5954% (0.71 0.02 0.02) = 2.936% kept HG2 ARG+ 22 - HN THR 106 12.42 +/- 3.94 9.803% * 1.5114% (0.19 0.02 0.02) = 2.820% kept HB VAL 122 - HN LYS+ 81 28.95 +/-10.59 1.764% * 6.4197% (0.82 0.02 0.02) = 2.156% kept HD3 LYS+ 32 - HN LYS+ 81 14.97 +/- 2.14 3.338% * 3.3851% (0.43 0.02 0.02) = 2.150% kept HG12 ILE 101 - HN LYS+ 81 20.06 +/- 2.35 1.074% * 6.2369% (0.79 0.02 0.02) = 1.274% kept HG LEU 23 - HN LYS+ 81 19.34 +/- 0.77 1.114% * 5.8088% (0.74 0.02 0.02) = 1.232% kept HG2 LYS+ 110 - HN LYS+ 81 27.25 +/- 7.70 1.032% * 5.5687% (0.71 0.02 0.02) = 1.094% kept HG LEU 43 - HN THR 106 21.85 +/- 3.64 0.817% * 5.5954% (0.71 0.02 0.02) = 0.870% kept HD3 LYS+ 32 - HN THR 106 22.91 +/- 5.87 1.275% * 2.9504% (0.37 0.02 0.02) = 0.716% kept HB3 PRO 52 - HN LYS+ 81 23.71 +/- 1.00 0.618% * 4.4988% (0.57 0.02 0.02) = 0.529% kept HG2 ARG+ 22 - HN LYS+ 81 17.66 +/- 1.78 1.548% * 1.7341% (0.22 0.02 0.02) = 0.511% kept HG3 LYS+ 78 - HN THR 106 27.27 +/- 4.24 0.414% * 6.0479% (0.77 0.02 0.02) = 0.477% kept Distance limit 3.43 A violated in 17 structures by 2.59 A, eliminated. Peak unassigned. Peak 719 (7.54, 8.24, 118.99 ppm): 6 chemical-shift based assignments, quality = 0.675, support = 5.06, residual support = 28.9: * T HN ASP- 82 - HN LYS+ 81 2.67 +/- 0.13 97.282% * 99.0517% (0.68 10.00 5.06 28.91) = 99.998% kept T HN ASP- 82 - HN THR 106 26.40 +/- 4.72 0.176% * 0.8633% (0.59 10.00 0.02 0.02) = 0.002% HN VAL 65 - HN THR 106 17.37 +/- 4.33 0.869% * 0.0198% (0.13 1.00 0.02 0.02) = 0.000% HD22 ASN 119 - HN LYS+ 81 28.63 +/-11.97 0.747% * 0.0227% (0.15 1.00 0.02 0.02) = 0.000% HD22 ASN 119 - HN THR 106 21.84 +/- 7.31 0.631% * 0.0198% (0.13 1.00 0.02 0.02) = 0.000% HN VAL 65 - HN LYS+ 81 19.00 +/- 1.30 0.295% * 0.0227% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 720 (8.57, 8.24, 118.99 ppm): 6 chemical-shift based assignments, quality = 0.495, support = 5.88, residual support = 27.6: * T HN VAL 80 - HN LYS+ 81 2.75 +/- 0.06 94.377% * 98.6500% (0.50 10.00 5.88 27.58) = 99.993% kept HN THR 39 - HN LYS+ 81 7.88 +/- 0.56 4.222% * 0.0917% (0.46 1.00 0.02 0.02) = 0.004% T HN VAL 80 - HN THR 106 26.35 +/- 4.08 0.151% * 0.9268% (0.47 10.00 0.02 0.02) = 0.002% HN VAL 73 - HN LYS+ 81 15.05 +/- 1.46 0.772% * 0.1265% (0.64 1.00 0.02 0.02) = 0.001% HN VAL 73 - HN THR 106 20.54 +/- 3.31 0.339% * 0.1189% (0.60 1.00 0.02 0.02) = 0.000% HN THR 39 - HN THR 106 25.81 +/- 3.45 0.138% * 0.0861% (0.43 1.00 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 725 (7.20, 8.34, 118.74 ppm): 2 chemical-shift based assignments, quality = 0.913, support = 4.76, residual support = 14.5: * HN TRP 51 - HN GLU- 50 2.36 +/- 0.63 98.105% * 61.3962% (0.91 4.78 14.53) = 98.800% kept HH2 TRP 51 - HN GLU- 50 10.16 +/- 1.07 1.895% * 38.6038% (0.91 3.00 14.53) = 1.200% kept Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 726 (2.35, 8.34, 118.74 ppm): 7 chemical-shift based assignments, quality = 0.591, support = 4.68, residual support = 28.3: O HB3 GLU- 50 - HN GLU- 50 3.53 +/- 0.45 45.287% * 59.7781% (0.37 10.0 4.40 28.30) = 60.893% kept * HG3 GLU- 50 - HN GLU- 50 3.61 +/- 0.63 44.858% * 38.6209% (0.94 1.0 5.13 28.30) = 38.969% kept HG2 PRO 112 - HN GLU- 50 15.63 +/- 6.08 4.370% * 1.2726% (0.79 1.0 0.20 0.02) = 0.125% kept HG3 GLU- 56 - HN GLU- 50 11.98 +/- 3.21 3.436% * 0.1094% (0.68 1.0 0.02 0.02) = 0.008% HB2 GLU- 64 - HN GLU- 50 13.35 +/- 2.21 1.238% * 0.1589% (0.99 1.0 0.02 0.02) = 0.004% HB2 TYR 83 - HN GLU- 50 16.24 +/- 2.22 0.545% * 0.0355% (0.22 1.0 0.02 0.02) = 0.000% HB2 LYS+ 78 - HN GLU- 50 19.77 +/- 1.37 0.265% * 0.0246% (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 727 (1.71, 8.34, 118.74 ppm): 4 chemical-shift based assignments, quality = 0.778, support = 1.02, residual support = 0.604: HB2 GLN 16 - HN GLU- 50 8.32 +/- 4.15 37.432% * 65.6104% (0.92 0.96 0.75) = 74.444% kept HG2 PRO 52 - HN GLU- 50 8.13 +/- 1.52 24.654% * 33.7618% (0.37 1.22 0.19) = 25.230% kept HD3 LYS+ 55 - HN GLU- 50 8.91 +/- 3.32 29.678% * 0.2590% (0.17 0.02 0.02) = 0.233% kept HG13 ILE 19 - HN GLU- 50 9.40 +/- 1.61 8.236% * 0.3688% (0.25 0.02 0.02) = 0.092% Reference assignment not found: HB3 GLU- 50 - HN GLU- 50 Distance limit 3.92 A violated in 2 structures by 0.80 A, kept. Peak 728 (2.22, 8.34, 118.74 ppm): 14 chemical-shift based assignments, quality = 0.986, support = 4.8, residual support = 27.9: O HB2 GLU- 50 - HN GLU- 50 2.78 +/- 0.48 64.789% * 87.2647% (0.99 10.0 4.86 28.30) = 98.504% kept HA1 GLY 58 - HN GLU- 50 9.28 +/- 2.15 6.817% * 5.2915% (0.97 1.0 1.24 0.02) = 0.628% kept HB2 PRO 52 - HN GLU- 50 7.98 +/- 1.27 6.971% * 4.7449% (0.86 1.0 1.25 0.19) = 0.576% kept HG3 GLN 16 - HN GLU- 50 9.15 +/- 4.52 9.873% * 1.2981% (0.37 1.0 0.79 0.75) = 0.223% kept HG2 PRO 112 - HN GLU- 50 15.63 +/- 6.08 3.969% * 0.8746% (0.99 1.0 0.20 0.02) = 0.060% HB3 GLU- 45 - HN GLU- 50 8.58 +/- 1.05 2.459% * 0.0391% (0.44 1.0 0.02 0.02) = 0.002% HG3 GLU- 18 - HN GLU- 50 12.21 +/- 1.86 0.980% * 0.0865% (0.98 1.0 0.02 0.02) = 0.001% HG3 MET 97 - HN GLU- 50 12.24 +/- 1.30 0.896% * 0.0855% (0.97 1.0 0.02 0.02) = 0.001% HG3 GLN 102 - HN GLU- 50 16.60 +/- 2.70 0.727% * 0.0825% (0.94 1.0 0.02 0.02) = 0.001% HG3 GLU- 109 - HN GLU- 50 19.02 +/- 3.91 0.469% * 0.0757% (0.86 1.0 0.02 0.02) = 0.001% HG3 MET 126 - HN GLU- 50 28.95 +/- 9.80 0.329% * 0.0806% (0.91 1.0 0.02 0.02) = 0.000% HB3 ASN 15 - HN GLU- 50 12.45 +/- 2.93 0.944% * 0.0194% (0.22 1.0 0.02 0.02) = 0.000% HG3 GLU- 10 - HN GLU- 50 17.39 +/- 3.23 0.415% * 0.0298% (0.34 1.0 0.02 0.02) = 0.000% HG2 MET 126 - HN GLU- 50 28.70 +/- 9.80 0.362% * 0.0269% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 729 (4.46, 8.34, 118.74 ppm): 8 chemical-shift based assignments, quality = 0.954, support = 5.13, residual support = 28.3: * O HA GLU- 50 - HN GLU- 50 2.74 +/- 0.18 78.742% * 99.6050% (0.95 10.0 5.13 28.30) = 99.988% kept HA LYS+ 32 - HN GLU- 50 10.05 +/- 2.84 17.503% * 0.0424% (0.41 1.0 0.02 0.02) = 0.009% HA MET 118 - HN GLU- 50 20.85 +/- 7.03 0.717% * 0.0862% (0.83 1.0 0.02 0.02) = 0.001% HA ILE 100 - HN GLU- 50 14.52 +/- 1.91 0.720% * 0.0826% (0.79 1.0 0.02 0.57) = 0.001% HA MET 126 - HN GLU- 50 27.70 +/- 9.49 0.740% * 0.0626% (0.60 1.0 0.02 0.02) = 0.001% HA GLN 102 - HN GLU- 50 17.04 +/- 2.07 0.381% * 0.0826% (0.79 1.0 0.02 0.02) = 0.000% HA LYS+ 111 - HN GLU- 50 17.44 +/- 4.76 0.730% * 0.0181% (0.17 1.0 0.02 0.02) = 0.000% HB THR 24 - HN GLU- 50 15.58 +/- 1.68 0.467% * 0.0204% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 730 (3.96, 8.34, 118.74 ppm): 3 chemical-shift based assignments, quality = 0.463, support = 0.02, residual support = 0.02: HA1 GLY 114 - HN GLU- 50 18.05 +/- 7.39 34.679% * 43.8022% (0.56 0.02 0.02) = 44.907% kept HA LEU 74 - HN GLU- 50 16.64 +/- 1.42 34.797% * 34.6865% (0.44 0.02 0.02) = 35.682% kept HA1 GLY 92 - HN GLU- 50 18.33 +/- 2.79 30.524% * 21.5112% (0.27 0.02 0.02) = 19.411% kept Distance limit 4.39 A violated in 20 structures by 8.38 A, eliminated. Peak unassigned. Peak 731 (8.33, 8.34, 118.74 ppm): 1 diagonal assignment: * HN GLU- 50 - HN GLU- 50 (0.83) kept Peak 732 (4.07, 8.34, 118.74 ppm): 6 chemical-shift based assignments, quality = 0.706, support = 4.87, residual support = 26.7: * HB3 SER 49 - HN GLU- 50 2.99 +/- 1.01 64.625% * 35.4931% (0.47 5.16 26.71) = 53.018% kept HB2 SER 49 - HN GLU- 50 3.90 +/- 0.64 31.833% * 63.8328% (0.97 4.53 26.71) = 46.968% kept HB THR 38 - HN GLU- 50 11.77 +/- 1.15 1.605% * 0.2401% (0.83 0.02 0.02) = 0.009% HA VAL 125 - HN GLU- 50 25.36 +/- 9.22 0.439% * 0.2720% (0.94 0.02 0.02) = 0.003% HA THR 24 - HN GLU- 50 15.02 +/- 1.37 0.983% * 0.0640% (0.22 0.02 0.02) = 0.001% HB3 SER 85 - HN GLU- 50 16.68 +/- 2.57 0.514% * 0.0981% (0.34 0.02 0.02) = 0.001% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 733 (1.52, 8.24, 118.79 ppm): 9 chemical-shift based assignments, quality = 0.519, support = 0.02, residual support = 0.02: HD3 LYS+ 108 - HN THR 106 8.52 +/- 2.09 42.784% * 10.6289% (0.36 0.02 0.02) = 39.927% kept HG3 LYS+ 72 - HN LYS+ 81 15.60 +/- 2.21 9.946% * 22.3360% (0.77 0.02 0.02) = 19.505% kept HB2 LYS+ 72 - HN LYS+ 81 14.71 +/- 1.67 11.161% * 19.6786% (0.68 0.02 0.02) = 19.285% kept HB2 LYS+ 72 - HN THR 106 21.62 +/- 4.31 6.979% * 12.5566% (0.43 0.02 0.02) = 7.695% kept HG3 LYS+ 72 - HN THR 106 21.50 +/- 4.21 4.904% * 14.2522% (0.49 0.02 0.02) = 6.136% kept HD3 LYS+ 108 - HN LYS+ 81 26.15 +/- 6.39 3.514% * 16.6576% (0.57 0.02 0.02) = 5.140% kept HD3 LYS+ 108 - HN GLU- 45 21.35 +/- 5.44 8.423% * 1.1044% (0.04 0.02 0.02) = 0.817% kept HB2 LYS+ 72 - HN GLU- 45 16.76 +/- 1.04 6.638% * 1.3047% (0.04 0.02 0.02) = 0.760% kept HG3 LYS+ 72 - HN GLU- 45 17.93 +/- 1.09 5.651% * 1.4809% (0.05 0.02 0.02) = 0.735% kept Distance limit 4.24 A violated in 17 structures by 3.81 A, eliminated. Peak unassigned. Peak 734 (4.50, 8.23, 118.79 ppm): 27 chemical-shift based assignments, quality = 0.787, support = 4.27, residual support = 7.38: * HB THR 79 - HN LYS+ 81 2.42 +/- 0.23 75.854% * 93.3244% (0.79 4.28 7.20) = 99.367% kept HB THR 46 - HN GLU- 45 4.50 +/- 0.64 14.203% * 3.0734% (0.03 3.44 36.89) = 0.613% kept HA SER 77 - HN LYS+ 81 10.20 +/- 0.40 1.043% * 0.4630% (0.84 0.02 0.02) = 0.007% HA CYS 123 - HN LYS+ 81 30.64 +/-12.04 0.380% * 0.4630% (0.84 0.02 0.02) = 0.002% HB THR 46 - HN LYS+ 81 12.20 +/- 1.14 0.732% * 0.1773% (0.32 0.02 0.02) = 0.002% HA LYS+ 55 - HN THR 106 15.67 +/- 4.08 0.621% * 0.1653% (0.30 0.02 0.02) = 0.001% HA LYS+ 32 - HN LYS+ 81 15.87 +/- 1.98 0.355% * 0.2674% (0.49 0.02 0.02) = 0.001% HA GLN 102 - HN THR 106 9.38 +/- 1.10 1.647% * 0.0536% (0.10 0.02 0.02) = 0.001% HA ILE 100 - HN THR 106 12.66 +/- 2.42 0.925% * 0.0536% (0.10 0.02 0.02) = 0.001% HA CYS 123 - HN THR 106 23.45 +/- 5.46 0.191% * 0.2359% (0.43 0.02 0.02) = 0.001% HA LYS+ 55 - HN LYS+ 81 24.26 +/- 2.66 0.102% * 0.3244% (0.59 0.02 0.02) = 0.000% HA MET 126 - HN LYS+ 81 34.25 +/-13.25 0.186% * 0.1773% (0.32 0.02 0.02) = 0.000% HA LYS+ 32 - HN THR 106 23.89 +/- 5.98 0.187% * 0.1362% (0.25 0.02 0.02) = 0.000% HA SER 77 - HN GLU- 45 13.83 +/- 0.96 0.447% * 0.0467% (0.08 0.02 0.02) = 0.000% HB THR 79 - HN GLU- 45 13.52 +/- 0.56 0.470% * 0.0440% (0.08 0.02 0.02) = 0.000% HA LYS+ 55 - HN GLU- 45 15.67 +/- 3.07 0.590% * 0.0327% (0.06 0.02 0.02) = 0.000% HA ILE 100 - HN LYS+ 81 19.22 +/- 1.19 0.159% * 0.1052% (0.19 0.02 0.02) = 0.000% HB THR 79 - HN THR 106 28.57 +/- 4.26 0.068% * 0.2222% (0.40 0.02 0.02) = 0.000% HB THR 46 - HN THR 106 22.45 +/- 3.84 0.132% * 0.0903% (0.16 0.02 0.02) = 0.000% HA SER 77 - HN THR 106 29.52 +/- 2.87 0.050% * 0.2359% (0.43 0.02 0.02) = 0.000% HA LYS+ 32 - HN GLU- 45 15.22 +/- 1.68 0.390% * 0.0270% (0.05 0.02 0.02) = 0.000% HA MET 126 - HN THR 106 27.12 +/- 6.61 0.116% * 0.0903% (0.16 0.02 0.02) = 0.000% HA GLN 102 - HN LYS+ 81 24.31 +/- 1.20 0.081% * 0.1052% (0.19 0.02 0.02) = 0.000% HA ILE 100 - HN GLU- 45 13.79 +/- 2.39 0.598% * 0.0106% (0.02 0.02 0.02) = 0.000% HA CYS 123 - HN GLU- 45 26.90 +/- 7.67 0.118% * 0.0467% (0.08 0.02 0.02) = 0.000% HA GLN 102 - HN GLU- 45 17.93 +/- 2.34 0.230% * 0.0106% (0.02 0.02 0.02) = 0.000% HA MET 126 - HN GLU- 45 31.39 +/- 8.65 0.123% * 0.0179% (0.03 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 735 (2.25, 8.24, 118.79 ppm): 48 chemical-shift based assignments, quality = 0.195, support = 5.8, residual support = 69.7: O HB3 GLU- 45 - HN GLU- 45 2.62 +/- 0.23 53.720% * 16.7782% (0.05 10.0 6.53 105.07) = 57.078% kept * HB VAL 80 - HN LYS+ 81 4.12 +/- 0.21 14.503% * 36.1659% (0.36 1.0 5.57 27.58) = 33.216% kept HG3 GLU- 107 - HN THR 106 6.58 +/- 0.70 4.063% * 21.4340% (0.47 1.0 2.55 8.61) = 5.515% kept HG2 PRO 112 - HN THR 106 11.28 +/- 4.14 3.081% * 19.8325% (0.56 1.0 1.99 1.05) = 3.869% kept HB3 PRO 112 - HN THR 106 11.97 +/- 4.19 1.861% * 1.5843% (0.14 1.0 0.64 1.05) = 0.187% kept HG3 GLU- 54 - HN THR 106 16.70 +/- 5.96 2.739% * 0.1541% (0.43 1.0 0.02 0.02) = 0.027% HG3 GLN 16 - HN THR 106 20.30 +/- 6.10 2.038% * 0.1749% (0.49 1.0 0.02 0.02) = 0.023% HG3 GLU- 109 - HN THR 106 8.59 +/- 2.32 3.602% * 0.0757% (0.21 1.0 0.02 0.02) = 0.017% HB3 ASN 15 - HN THR 106 23.92 +/- 6.53 0.830% * 0.1977% (0.55 1.0 0.02 0.02) = 0.010% HG3 GLU- 75 - HN LYS+ 81 11.18 +/- 1.77 1.088% * 0.1078% (0.30 1.0 0.02 0.02) = 0.007% HG3 GLU- 10 - HN THR 106 23.69 +/- 8.67 0.592% * 0.1808% (0.51 1.0 0.02 0.02) = 0.007% HB3 GLU- 45 - HN LYS+ 81 14.62 +/- 0.81 0.327% * 0.2531% (0.71 1.0 0.02 0.02) = 0.005% HG3 GLN 102 - HN THR 106 10.86 +/- 2.10 1.256% * 0.0561% (0.16 1.0 0.02 0.02) = 0.004% HG3 GLN 16 - HN LYS+ 81 18.30 +/- 1.82 0.235% * 0.2741% (0.77 1.0 0.02 0.02) = 0.004% HB3 ASN 15 - HN LYS+ 81 18.65 +/- 2.16 0.193% * 0.3098% (0.87 1.0 0.02 0.02) = 0.004% HG3 GLU- 18 - HN LYS+ 81 11.52 +/- 1.80 0.856% * 0.0625% (0.17 1.0 0.02 0.02) = 0.003% HG2 PRO 112 - HN LYS+ 81 24.95 +/- 6.19 0.129% * 0.3131% (0.88 1.0 0.02 0.02) = 0.003% HB2 PRO 52 - HN THR 106 17.34 +/- 4.26 0.533% * 0.0757% (0.21 1.0 0.02 0.02) = 0.003% HB3 LYS+ 117 - HN THR 106 19.52 +/- 5.92 0.514% * 0.0688% (0.19 1.0 0.02 0.02) = 0.002% HG3 GLU- 10 - HN LYS+ 81 22.09 +/- 3.44 0.113% * 0.2834% (0.79 1.0 0.02 0.02) = 0.002% HB3 LYS+ 117 - HN LYS+ 81 26.89 +/- 9.78 0.232% * 0.1078% (0.30 1.0 0.02 0.02) = 0.002% HG3 GLU- 107 - HN LYS+ 81 26.99 +/- 5.24 0.082% * 0.2640% (0.74 1.0 0.02 0.02) = 0.001% HB3 GLU- 45 - HN THR 106 23.74 +/- 3.19 0.099% * 0.1615% (0.45 1.0 0.02 0.02) = 0.001% HG3 GLU- 54 - HN LYS+ 81 26.22 +/- 2.42 0.061% * 0.2415% (0.68 1.0 0.02 0.02) = 0.001% HB2 GLU- 50 - HN LYS+ 81 16.28 +/- 2.19 0.280% * 0.0488% (0.14 1.0 0.02 0.02) = 0.001% HG3 GLU- 109 - HN LYS+ 81 27.60 +/- 6.14 0.099% * 0.1186% (0.33 1.0 0.02 0.02) = 0.001% HB3 PRO 112 - HN LYS+ 81 25.42 +/- 6.49 0.139% * 0.0774% (0.22 1.0 0.02 0.02) = 0.001% HB2 PRO 52 - HN LYS+ 81 22.88 +/- 1.15 0.090% * 0.1186% (0.33 1.0 0.02 0.02) = 0.001% HB VAL 80 - HN THR 106 24.67 +/- 4.67 0.115% * 0.0829% (0.23 1.0 0.02 0.02) = 0.001% HB VAL 80 - HN GLU- 45 11.12 +/- 1.01 0.873% * 0.0086% (0.02 1.0 0.02 0.02) = 0.000% HG3 GLN 16 - HN GLU- 45 15.46 +/- 2.54 0.376% * 0.0182% (0.05 1.0 0.02 0.02) = 0.000% HB2 GLU- 50 - HN THR 106 19.95 +/- 3.90 0.217% * 0.0311% (0.09 1.0 0.02 0.02) = 0.000% HG3 GLU- 18 - HN THR 106 24.45 +/- 5.37 0.147% * 0.0399% (0.11 1.0 0.02 0.02) = 0.000% HG3 GLN 102 - HN LYS+ 81 24.86 +/- 1.50 0.067% * 0.0879% (0.25 1.0 0.02 0.02) = 0.000% HG3 GLU- 75 - HN THR 106 25.93 +/- 3.84 0.079% * 0.0688% (0.19 1.0 0.02 0.02) = 0.000% HB2 GLU- 50 - HN GLU- 45 9.26 +/- 1.33 1.629% * 0.0032% (0.01 1.0 0.02 0.02) = 0.000% HG3 GLU- 75 - HN GLU- 45 14.20 +/- 2.13 0.647% * 0.0071% (0.02 1.0 0.02 0.02) = 0.000% HB3 LYS+ 117 - HN GLU- 45 21.85 +/- 6.73 0.578% * 0.0071% (0.02 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 45 18.89 +/- 4.67 0.199% * 0.0208% (0.06 1.0 0.02 0.02) = 0.000% HB3 ASN 15 - HN GLU- 45 18.26 +/- 2.07 0.185% * 0.0205% (0.06 1.0 0.02 0.02) = 0.000% HG3 GLU- 54 - HN GLU- 45 18.32 +/- 1.83 0.173% * 0.0160% (0.04 1.0 0.02 0.02) = 0.000% HB2 PRO 52 - HN GLU- 45 15.59 +/- 0.59 0.277% * 0.0079% (0.02 1.0 0.02 0.02) = 0.000% HG3 GLU- 107 - HN GLU- 45 22.29 +/- 2.85 0.109% * 0.0175% (0.05 1.0 0.02 0.02) = 0.000% HG3 GLU- 10 - HN GLU- 45 22.92 +/- 2.95 0.093% * 0.0188% (0.05 1.0 0.02 0.02) = 0.000% HG3 GLU- 18 - HN GLU- 45 14.44 +/- 1.42 0.341% * 0.0041% (0.01 1.0 0.02 0.02) = 0.000% HG3 GLN 102 - HN GLU- 45 17.64 +/- 2.76 0.232% * 0.0058% (0.02 1.0 0.02 0.02) = 0.000% HB3 PRO 112 - HN GLU- 45 19.30 +/- 5.30 0.204% * 0.0051% (0.01 1.0 0.02 0.02) = 0.000% HG3 GLU- 109 - HN GLU- 45 22.69 +/- 3.34 0.105% * 0.0079% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 737 (2.48, 8.24, 118.79 ppm): 15 chemical-shift based assignments, quality = 0.0601, support = 5.31, residual support = 91.3: HG3 GLU- 45 - HN GLU- 45 2.56 +/- 0.52 82.013% * 23.7029% (0.03 5.83 105.07) = 86.779% kept HG2 PRO 112 - HN THR 106 11.28 +/- 4.14 4.444% * 64.1208% (0.24 1.99 1.05) = 12.720% kept HB VAL 40 - HN LYS+ 81 8.32 +/- 0.85 3.485% * 1.9469% (0.74 0.02 0.02) = 0.303% kept HG3 PRO 35 - HN LYS+ 81 12.56 +/- 1.54 0.957% * 1.6926% (0.64 0.02 0.02) = 0.072% HG3 GLU- 45 - HN LYS+ 81 15.01 +/- 0.67 0.506% * 1.2263% (0.46 0.02 0.02) = 0.028% HB VAL 40 - HN GLU- 45 8.40 +/- 0.46 3.233% * 0.1291% (0.05 0.02 0.02) = 0.019% HG3 PRO 35 - HN GLU- 45 11.06 +/- 2.07 3.621% * 0.1122% (0.04 0.02 0.02) = 0.018% HG2 PRO 112 - HN LYS+ 81 24.95 +/- 6.19 0.297% * 1.0124% (0.38 0.02 0.02) = 0.013% HG3 MET 118 - HN LYS+ 81 29.73 +/- 9.98 0.177% * 1.6926% (0.64 0.02 0.02) = 0.013% HG3 MET 118 - HN THR 106 21.33 +/- 5.15 0.277% * 1.0800% (0.41 0.02 0.02) = 0.013% HB VAL 40 - HN THR 106 24.67 +/- 2.79 0.139% * 1.2423% (0.47 0.02 0.02) = 0.008% HG3 PRO 35 - HN THR 106 28.37 +/- 5.13 0.121% * 1.0800% (0.41 0.02 0.02) = 0.006% HG3 GLU- 45 - HN THR 106 23.78 +/- 3.10 0.155% * 0.7825% (0.30 0.02 0.02) = 0.005% HG2 PRO 112 - HN GLU- 45 18.89 +/- 4.67 0.396% * 0.0671% (0.03 0.02 0.02) = 0.001% HG3 MET 118 - HN GLU- 45 25.08 +/- 5.69 0.180% * 0.1122% (0.04 0.02 0.02) = 0.001% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 739 (0.94, 8.25, 118.79 ppm): 20 chemical-shift based assignments, quality = 0.558, support = 4.02, residual support = 16.9: QG2 VAL 80 - HN LYS+ 81 2.39 +/- 0.26 44.925% * 35.8296% (0.42 5.30 27.58) = 52.582% kept * QG2 VAL 105 - HN THR 106 3.17 +/- 0.86 30.910% * 28.9509% (0.71 2.50 5.03) = 29.233% kept QG1 VAL 105 - HN THR 106 3.76 +/- 0.64 17.160% * 32.3700% (0.72 2.77 5.03) = 18.146% kept HG12 ILE 68 - HN THR 106 16.46 +/- 3.81 1.631% * 0.1954% (0.60 0.02 0.02) = 0.010% QD1 LEU 17 - HN LYS+ 81 10.48 +/- 1.70 0.881% * 0.2084% (0.64 0.02 0.02) = 0.006% HG3 LYS+ 110 - HN THR 106 12.44 +/- 2.69 0.637% * 0.1788% (0.55 0.02 0.02) = 0.004% QD1 LEU 17 - HN THR 106 16.85 +/- 4.50 0.460% * 0.2334% (0.72 0.02 0.02) = 0.004% QG2 ILE 29 - HN THR 106 15.20 +/- 3.65 0.540% * 0.1607% (0.49 0.02 0.02) = 0.003% QG2 VAL 73 - HN LYS+ 81 13.12 +/- 1.46 0.491% * 0.1517% (0.47 0.02 0.02) = 0.002% QG2 VAL 99 - HN THR 106 12.03 +/- 2.58 0.679% * 0.0722% (0.22 0.02 0.02) = 0.002% QG2 ILE 29 - HN LYS+ 81 13.44 +/- 0.88 0.267% * 0.1435% (0.44 0.02 0.02) = 0.001% QG2 VAL 62 - HN LYS+ 81 15.22 +/- 2.16 0.211% * 0.1745% (0.54 0.02 0.02) = 0.001% QG2 VAL 62 - HN THR 106 17.51 +/- 2.94 0.171% * 0.1954% (0.60 0.02 0.02) = 0.001% HG12 ILE 68 - HN LYS+ 81 15.56 +/- 0.69 0.180% * 0.1745% (0.54 0.02 0.02) = 0.001% QG2 VAL 73 - HN THR 106 17.38 +/- 2.87 0.176% * 0.1699% (0.52 0.02 0.02) = 0.001% QG2 VAL 99 - HN LYS+ 81 12.59 +/- 0.83 0.332% * 0.0645% (0.20 0.02 0.02) = 0.001% HG3 LYS+ 110 - HN LYS+ 81 27.14 +/- 7.85 0.114% * 0.1596% (0.49 0.02 0.02) = 0.001% QG2 VAL 80 - HN THR 106 22.22 +/- 4.03 0.102% * 0.1513% (0.47 0.02 0.02) = 0.001% QG1 VAL 105 - HN LYS+ 81 23.08 +/- 3.15 0.070% * 0.2089% (0.64 0.02 0.02) = 0.000% QG2 VAL 105 - HN LYS+ 81 23.40 +/- 3.08 0.064% * 0.2070% (0.64 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 741 (7.56, 7.57, 118.56 ppm): 1 diagonal assignment: * HN VAL 65 - HN VAL 65 (0.94) kept Peak 742 (0.70, 7.57, 118.56 ppm): 12 chemical-shift based assignments, quality = 0.913, support = 5.51, residual support = 38.7: QG1 VAL 65 - HN VAL 65 2.24 +/- 0.63 55.231% * 79.1172% (0.98 5.55 39.16) = 90.871% kept * QG2 VAL 65 - HN VAL 65 3.17 +/- 0.50 29.150% * 12.9770% (0.15 5.79 39.16) = 7.867% kept QG2 ILE 48 - HN VAL 65 6.60 +/- 1.26 9.306% * 6.4054% (0.93 0.47 2.47) = 1.240% kept QG2 ILE 101 - HN VAL 65 9.86 +/- 3.02 1.739% * 0.2899% (1.00 0.02 4.44) = 0.010% HG LEU 74 - HN VAL 65 10.79 +/- 1.62 1.094% * 0.1763% (0.61 0.02 0.02) = 0.004% QG2 ILE 68 - HN VAL 65 10.52 +/- 0.75 0.547% * 0.1530% (0.53 0.02 0.02) = 0.002% QG1 VAL 40 - HN VAL 65 9.17 +/- 1.30 1.018% * 0.0647% (0.22 0.02 0.02) = 0.001% QG2 THR 96 - HN VAL 65 14.70 +/- 1.07 0.208% * 0.2882% (0.99 0.02 0.02) = 0.001% QD1 ILE 68 - HN VAL 65 8.27 +/- 0.90 1.036% * 0.0575% (0.20 0.02 0.02) = 0.001% QD1 ILE 19 - HN VAL 65 13.16 +/- 1.22 0.309% * 0.1763% (0.61 0.02 0.02) = 0.001% HG12 ILE 19 - HN VAL 65 15.13 +/- 1.71 0.229% * 0.1415% (0.49 0.02 0.02) = 0.001% QG2 VAL 94 - HN VAL 65 16.83 +/- 1.79 0.133% * 0.1530% (0.53 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 743 (2.00, 7.57, 118.56 ppm): 17 chemical-shift based assignments, quality = 0.222, support = 5.6, residual support = 44.5: HB3 GLU- 64 - HN VAL 65 3.34 +/- 0.55 76.400% * 89.1891% (0.22 5.61 44.58) = 99.798% kept HB3 GLU- 56 - HN VAL 65 12.53 +/- 3.42 4.244% * 0.4874% (0.34 0.02 0.02) = 0.030% HG3 PRO 112 - HN VAL 65 16.20 +/- 5.87 1.822% * 1.0919% (0.76 0.02 0.02) = 0.029% HG2 PRO 112 - HN VAL 65 15.54 +/- 5.95 2.434% * 0.7626% (0.53 0.02 0.02) = 0.027% HB2 LYS+ 108 - HN VAL 65 17.41 +/- 4.08 1.293% * 1.0375% (0.73 0.02 0.02) = 0.020% HG3 PRO 104 - HN VAL 65 15.85 +/- 5.04 3.478% * 0.3563% (0.25 0.02 0.02) = 0.018% HG2 PRO 116 - HN VAL 65 18.51 +/- 6.18 1.439% * 0.6955% (0.49 0.02 0.02) = 0.015% HB3 MET 118 - HN VAL 65 22.95 +/- 5.45 0.654% * 1.1934% (0.83 0.02 0.02) = 0.011% HB3 GLU- 75 - HN VAL 65 15.23 +/- 2.53 1.932% * 0.3444% (0.24 0.02 0.02) = 0.010% HB VAL 73 - HN VAL 65 11.42 +/- 1.32 2.330% * 0.2828% (0.20 0.02 0.02) = 0.010% HB3 GLU- 107 - HN VAL 65 17.76 +/- 3.55 0.857% * 0.6406% (0.45 0.02 0.02) = 0.008% HB2 GLU- 18 - HN VAL 65 19.23 +/- 1.77 0.493% * 1.0375% (0.73 0.02 0.02) = 0.007% HB2 HIS+ 14 - HN VAL 65 23.22 +/- 3.06 0.289% * 1.1934% (0.83 0.02 0.02) = 0.005% HB3 GLU- 54 - HN VAL 65 14.89 +/- 3.04 1.293% * 0.2205% (0.15 0.02 0.02) = 0.004% HB2 PRO 86 - HN VAL 65 23.15 +/- 3.04 0.294% * 0.7517% (0.53 0.02 0.02) = 0.003% HB3 PRO 31 - HN VAL 65 20.81 +/- 1.89 0.431% * 0.3973% (0.28 0.02 0.02) = 0.003% HB3 GLU- 10 - HN VAL 65 23.65 +/- 3.97 0.320% * 0.3181% (0.22 0.02 0.02) = 0.001% Distance limit 3.54 A violated in 0 structures by 0.12 A, kept. Peak 744 (7.39, 7.57, 118.56 ppm): 2 chemical-shift based assignments, quality = 0.922, support = 5.61, residual support = 44.6: * T HN GLU- 64 - HN VAL 65 2.72 +/- 0.86 94.517% * 99.9786% (0.92 10.00 5.61 44.58) = 99.999% kept HE22 GLN 102 - HN VAL 65 10.95 +/- 4.28 5.483% * 0.0214% (0.20 1.00 0.02 0.97) = 0.001% Distance limit 3.73 A violated in 0 structures by 0.08 A, kept. Peak 745 (4.19, 7.57, 118.56 ppm): 5 chemical-shift based assignments, quality = 0.686, support = 4.82, residual support = 39.2: * O HA VAL 65 - HN VAL 65 2.92 +/- 0.01 95.996% * 99.6513% (0.69 10.0 4.82 39.16) = 99.996% kept HB3 SER 49 - HN VAL 65 12.14 +/- 1.60 1.711% * 0.1150% (0.79 1.0 0.02 0.02) = 0.002% HA VAL 73 - HN VAL 65 11.21 +/- 1.08 1.796% * 0.0880% (0.61 1.0 0.02 0.02) = 0.002% HA ASP- 82 - HN VAL 65 20.35 +/- 1.45 0.303% * 0.1053% (0.73 1.0 0.02 0.02) = 0.000% HA GLU- 12 - HN VAL 65 23.88 +/- 2.29 0.194% * 0.0403% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 746 (4.24, 7.57, 118.56 ppm): 16 chemical-shift based assignments, quality = 0.34, support = 5.01, residual support = 44.5: * O HA GLU- 64 - HN VAL 65 3.27 +/- 0.43 73.168% * 97.0483% (0.34 10.0 5.01 44.58) = 99.927% kept HA PRO 59 - HN VAL 65 8.12 +/- 1.44 6.855% * 0.2746% (0.96 1.0 0.02 1.58) = 0.026% HA SER 49 - HN VAL 65 11.41 +/- 1.46 2.563% * 0.2278% (0.80 1.0 0.02 0.02) = 0.008% HA ALA 42 - HN VAL 65 11.26 +/- 1.25 1.962% * 0.2468% (0.87 1.0 0.02 0.02) = 0.007% HA GLU- 54 - HN VAL 65 14.92 +/- 2.85 1.391% * 0.2789% (0.98 1.0 0.02 0.02) = 0.005% HA GLU- 56 - HN VAL 65 11.88 +/- 2.99 5.121% * 0.0633% (0.22 1.0 0.02 0.02) = 0.005% HA ASN 76 - HN VAL 65 13.42 +/- 1.52 1.196% * 0.2066% (0.73 1.0 0.02 0.02) = 0.003% HA LYS+ 108 - HN VAL 65 18.29 +/- 3.98 0.866% * 0.2789% (0.98 1.0 0.02 0.02) = 0.003% HB3 SER 49 - HN VAL 65 12.14 +/- 1.60 2.155% * 0.1101% (0.39 1.0 0.02 0.02) = 0.003% HA GLU- 109 - HN VAL 65 18.33 +/- 3.85 1.081% * 0.1726% (0.61 1.0 0.02 0.02) = 0.003% HA GLU- 75 - HN VAL 65 13.73 +/- 2.12 1.439% * 0.1068% (0.37 1.0 0.02 0.02) = 0.002% HA GLU- 107 - HN VAL 65 17.79 +/- 3.90 0.745% * 0.1954% (0.69 1.0 0.02 0.02) = 0.002% HA ASN 119 - HN VAL 65 22.83 +/- 5.73 0.594% * 0.1954% (0.69 1.0 0.02 0.02) = 0.002% HA GLU- 10 - HN VAL 65 23.67 +/- 4.22 0.317% * 0.2789% (0.98 1.0 0.02 0.02) = 0.001% HA ALA 11 - HN VAL 65 23.19 +/- 4.01 0.321% * 0.2278% (0.80 1.0 0.02 0.02) = 0.001% HA GLU- 12 - HN VAL 65 23.88 +/- 2.29 0.227% * 0.0878% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 747 (2.10, 7.57, 118.56 ppm): 15 chemical-shift based assignments, quality = 0.998, support = 3.99, residual support = 39.1: * O HB VAL 65 - HN VAL 65 3.48 +/- 0.32 64.133% * 99.1867% (1.00 10.0 3.99 39.16) = 99.969% kept HD3 LYS+ 110 - HN VAL 65 18.59 +/- 6.11 6.691% * 0.0681% (0.69 1.0 0.02 0.02) = 0.007% HB3 GLU- 75 - HN VAL 65 15.23 +/- 2.53 3.517% * 0.0989% (1.00 1.0 0.02 0.02) = 0.005% HB3 LEU 43 - HN VAL 65 10.25 +/- 1.25 3.954% * 0.0758% (0.76 1.0 0.02 0.02) = 0.005% HB2 LYS+ 110 - HN VAL 65 17.95 +/- 5.53 2.878% * 0.0758% (0.76 1.0 0.02 0.02) = 0.003% HB2 GLU- 56 - HN VAL 65 12.31 +/- 3.42 3.910% * 0.0483% (0.49 1.0 0.02 0.02) = 0.003% HG2 PRO 112 - HN VAL 65 15.54 +/- 5.95 1.917% * 0.0822% (0.83 1.0 0.02 0.02) = 0.002% HG2 GLU- 45 - HN VAL 65 8.83 +/- 1.50 6.401% * 0.0153% (0.15 1.0 0.02 0.02) = 0.002% HB ILE 101 - HN VAL 65 11.52 +/- 3.32 2.789% * 0.0174% (0.17 1.0 0.02 4.44) = 0.001% HB VAL 105 - HN VAL 65 16.91 +/- 5.25 1.617% * 0.0276% (0.28 1.0 0.02 0.02) = 0.001% HB2 MET 118 - HN VAL 65 23.27 +/- 5.28 0.377% * 0.0938% (0.94 1.0 0.02 0.02) = 0.001% HG2 GLN 16 - HN VAL 65 18.63 +/- 3.25 0.633% * 0.0445% (0.45 1.0 0.02 0.02) = 0.000% HB VAL 125 - HN VAL 65 27.46 +/- 7.29 0.306% * 0.0828% (0.83 1.0 0.02 0.02) = 0.000% HB3 LYS+ 120 - HN VAL 65 24.43 +/- 5.82 0.657% * 0.0306% (0.31 1.0 0.02 0.02) = 0.000% HB VAL 87 - HN VAL 65 24.87 +/- 2.91 0.220% * 0.0522% (0.53 1.0 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 748 (2.31, 7.57, 118.56 ppm): 6 chemical-shift based assignments, quality = 0.921, support = 4.78, residual support = 44.5: * HG2 GLU- 64 - HN VAL 65 4.33 +/- 0.83 61.077% * 98.5942% (0.92 4.79 44.58) = 99.891% kept HB2 LYS+ 44 - HN VAL 65 6.47 +/- 1.64 31.348% * 0.1241% (0.28 0.02 0.02) = 0.065% HG2 PRO 112 - HN VAL 65 15.54 +/- 5.95 3.165% * 0.4047% (0.91 0.02 0.02) = 0.021% HB3 PRO 116 - HN VAL 65 19.23 +/- 6.53 2.765% * 0.3871% (0.87 0.02 0.02) = 0.018% HB2 TYR 83 - HN VAL 65 16.60 +/- 1.67 1.228% * 0.1835% (0.41 0.02 0.02) = 0.004% HB3 PRO 86 - HN VAL 65 24.03 +/- 2.82 0.416% * 0.3065% (0.69 0.02 0.02) = 0.002% Distance limit 4.80 A violated in 0 structures by 0.07 A, kept. Peak 749 (2.44, 8.21, 118.40 ppm): 2 chemical-shift based assignments, quality = 0.371, support = 5.83, residual support = 105.1: * HG3 GLU- 45 - HN GLU- 45 2.56 +/- 0.52 99.517% * 99.5036% (0.37 5.83 105.07) = 99.998% kept HG2 PRO 112 - HN GLU- 45 18.89 +/- 4.67 0.483% * 0.4964% (0.54 0.02 0.02) = 0.002% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 750 (0.94, 8.21, 118.40 ppm): 10 chemical-shift based assignments, quality = 0.848, support = 3.3, residual support = 19.4: * QG2 VAL 62 - HN GLU- 45 4.56 +/- 1.98 49.780% * 90.9012% (0.86 3.35 19.70) = 98.350% kept QG2 VAL 99 - HN GLU- 45 8.91 +/- 1.05 11.446% * 4.9736% (0.34 0.47 0.02) = 1.237% kept QD1 LEU 17 - HN GLU- 45 9.85 +/- 2.37 8.043% * 0.6202% (0.98 0.02 0.02) = 0.108% kept QG2 ILE 29 - HN GLU- 45 9.91 +/- 0.68 8.914% * 0.4544% (0.72 0.02 0.02) = 0.088% QG2 VAL 80 - HN GLU- 45 10.06 +/- 0.87 8.759% * 0.3795% (0.60 0.02 0.02) = 0.072% QG2 VAL 73 - HN GLU- 45 11.85 +/- 0.84 5.064% * 0.4782% (0.76 0.02 0.02) = 0.053% HG12 ILE 68 - HN GLU- 45 13.00 +/- 1.30 4.199% * 0.5010% (0.79 0.02 0.02) = 0.046% QG1 VAL 105 - HN GLU- 45 18.36 +/- 2.22 1.221% * 0.6243% (0.99 0.02 0.02) = 0.017% QG2 VAL 105 - HN GLU- 45 18.68 +/- 2.34 1.206% * 0.6133% (0.97 0.02 0.02) = 0.016% HG3 LYS+ 110 - HN GLU- 45 21.70 +/- 5.09 1.369% * 0.4544% (0.72 0.02 0.02) = 0.014% Distance limit 3.87 A violated in 4 structures by 0.76 A, kept. Peak 751 (2.26, 8.21, 118.40 ppm): 14 chemical-shift based assignments, quality = 0.462, support = 6.48, residual support = 100.4: O HB3 GLU- 45 - HN GLU- 45 2.62 +/- 0.23 57.218% * 90.3718% (0.48 10.0 6.53 105.07) = 94.223% kept * HB2 LYS+ 44 - HN GLU- 45 3.17 +/- 0.59 38.645% * 8.1916% (0.15 1.0 5.72 24.69) = 5.768% kept HB VAL 80 - HN GLU- 45 11.12 +/- 1.01 0.928% * 0.1348% (0.72 1.0 0.02 0.02) = 0.002% HG3 GLU- 75 - HN GLU- 45 14.20 +/- 2.13 0.745% * 0.1201% (0.64 1.0 0.02 0.02) = 0.002% HB3 LYS+ 117 - HN GLU- 45 21.85 +/- 6.73 0.622% * 0.1201% (0.64 1.0 0.02 0.02) = 0.001% HG3 GLN 16 - HN GLU- 45 15.46 +/- 2.54 0.402% * 0.1051% (0.56 1.0 0.02 0.02) = 0.001% HG2 PRO 112 - HN GLU- 45 18.89 +/- 4.67 0.219% * 0.1828% (0.97 1.0 0.02 0.02) = 0.001% HG3 GLU- 54 - HN GLU- 45 18.32 +/- 1.83 0.181% * 0.1820% (0.97 1.0 0.02 0.02) = 0.001% HB3 ASN 15 - HN GLU- 45 18.26 +/- 2.07 0.198% * 0.1419% (0.76 1.0 0.02 0.02) = 0.001% HG3 GLU- 107 - HN GLU- 45 22.29 +/- 2.85 0.115% * 0.1853% (0.99 1.0 0.02 0.02) = 0.000% HB3 PRO 112 - HN GLU- 45 19.30 +/- 5.30 0.220% * 0.0946% (0.50 1.0 0.02 0.02) = 0.000% HG3 GLU- 10 - HN GLU- 45 22.92 +/- 2.95 0.102% * 0.1126% (0.60 1.0 0.02 0.02) = 0.000% HB2 PRO 52 - HN GLU- 45 15.59 +/- 0.59 0.291% * 0.0286% (0.15 1.0 0.02 0.02) = 0.000% HG3 GLU- 109 - HN GLU- 45 22.69 +/- 3.34 0.114% * 0.0286% (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 752 (1.49, 8.21, 118.40 ppm): 7 chemical-shift based assignments, quality = 0.755, support = 5.27, residual support = 24.7: * HB3 LYS+ 44 - HN GLU- 45 3.59 +/- 0.53 86.461% * 98.3871% (0.76 5.27 24.69) = 99.969% kept HB3 LEU 67 - HN GLU- 45 8.59 +/- 1.13 7.823% * 0.1218% (0.25 0.02 0.02) = 0.011% QB ALA 70 - HN GLU- 45 15.04 +/- 1.05 1.341% * 0.3912% (0.79 0.02 0.02) = 0.006% HD3 LYS+ 108 - HN GLU- 45 21.35 +/- 5.44 1.226% * 0.3912% (0.79 0.02 0.02) = 0.006% HB2 LYS+ 72 - HN GLU- 45 16.76 +/- 1.04 0.974% * 0.3355% (0.68 0.02 0.02) = 0.004% HG3 LYS+ 72 - HN GLU- 45 17.93 +/- 1.09 0.818% * 0.2766% (0.56 0.02 0.02) = 0.003% HG3 PRO 52 - HN GLU- 45 15.06 +/- 0.44 1.358% * 0.0967% (0.20 0.02 0.02) = 0.002% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 753 (7.77, 8.21, 118.40 ppm): 5 chemical-shift based assignments, quality = 0.471, support = 5.31, residual support = 36.9: * T HN THR 46 - HN GLU- 45 2.46 +/- 0.16 98.595% * 99.4873% (0.47 10.00 5.31 36.89) = 99.998% kept HN ALA 37 - HN GLU- 45 12.21 +/- 0.87 0.908% * 0.1404% (0.67 1.00 0.02 0.02) = 0.001% HN VAL 87 - HN GLU- 45 20.73 +/- 2.30 0.222% * 0.0916% (0.43 1.00 0.02 0.02) = 0.000% HN VAL 125 - HN GLU- 45 28.33 +/- 8.15 0.151% * 0.1322% (0.63 1.00 0.02 0.02) = 0.000% HN SER 124 - HN GLU- 45 27.78 +/- 7.57 0.123% * 0.1484% (0.70 1.00 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 754 (7.91, 8.21, 118.40 ppm): 2 chemical-shift based assignments, quality = 0.364, support = 5.55, residual support = 24.7: * T HN LYS+ 44 - HN GLU- 45 2.75 +/- 0.17 99.734% * 99.9407% (0.36 10.00 5.55 24.69) = 100.000% kept HN LEU 90 - HN GLU- 45 21.16 +/- 2.66 0.266% * 0.0593% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 755 (2.02, 8.21, 118.40 ppm): 16 chemical-shift based assignments, quality = 0.195, support = 6.3, residual support = 105.0: * O HB2 GLU- 45 - HN GLU- 45 3.51 +/- 0.31 78.622% * 94.5873% (0.20 10.0 6.31 105.07) = 99.887% kept HB3 GLU- 64 - HN GLU- 45 10.77 +/- 1.83 5.415% * 0.4737% (0.98 1.0 0.02 0.02) = 0.034% HG3 GLU- 64 - HN GLU- 45 10.58 +/- 1.99 5.404% * 0.4412% (0.91 1.0 0.02 0.02) = 0.032% HG2 PRO 116 - HN GLU- 45 20.13 +/- 6.64 1.205% * 0.4412% (0.91 1.0 0.02 0.02) = 0.007% HB3 GLU- 75 - HN GLU- 45 13.15 +/- 1.65 2.343% * 0.2135% (0.44 1.0 0.02 0.02) = 0.007% HB2 GLU- 18 - HN GLU- 45 14.33 +/- 1.56 1.393% * 0.3471% (0.72 1.0 0.02 0.02) = 0.006% HB3 GLU- 54 - HN GLU- 45 17.86 +/- 2.13 0.743% * 0.4521% (0.93 1.0 0.02 0.02) = 0.005% HB3 PRO 31 - HN GLU- 45 18.33 +/- 0.82 0.585% * 0.4780% (0.99 1.0 0.02 0.02) = 0.004% HG3 PRO 112 - HN GLU- 45 19.60 +/- 4.58 0.657% * 0.3283% (0.68 1.0 0.02 0.02) = 0.003% HG2 PRO 112 - HN GLU- 45 18.89 +/- 4.67 0.709% * 0.2899% (0.60 1.0 0.02 0.02) = 0.003% HB3 GLU- 107 - HN GLU- 45 21.45 +/- 2.72 0.437% * 0.4521% (0.93 1.0 0.02 0.02) = 0.003% HB3 GLU- 10 - HN GLU- 45 21.98 +/- 2.73 0.408% * 0.4737% (0.98 1.0 0.02 0.02) = 0.003% HB3 LYS+ 110 - HN GLU- 45 21.20 +/- 4.85 0.584% * 0.3092% (0.64 1.0 0.02 0.02) = 0.002% HB2 HIS+ 14 - HN GLU- 45 20.50 +/- 2.73 0.460% * 0.2899% (0.60 1.0 0.02 0.02) = 0.002% HB3 MET 118 - HN GLU- 45 23.84 +/- 5.23 0.366% * 0.2899% (0.60 1.0 0.02 0.02) = 0.001% HG3 PRO 86 - HN GLU- 45 20.41 +/- 2.68 0.671% * 0.1329% (0.27 1.0 0.02 0.02) = 0.001% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 758 (8.21, 8.21, 118.42 ppm): 1 diagonal assignment: * HN GLU- 45 - HN GLU- 45 (0.95) kept Peak 763 (4.23, 8.21, 118.42 ppm): 15 chemical-shift based assignments, quality = 0.988, support = 2.53, residual support = 17.1: * HA ALA 42 - HN GLU- 45 3.21 +/- 0.20 79.860% * 87.6271% (0.99 2.55 17.24) = 99.314% kept HB3 SER 49 - HN GLU- 45 8.19 +/- 1.12 6.136% * 6.9362% (0.46 0.44 0.83) = 0.604% kept HA SER 49 - HN GLU- 45 9.15 +/- 0.64 3.785% * 0.6877% (0.99 0.02 0.83) = 0.037% HA ASN 76 - HN GLU- 45 9.96 +/- 1.13 3.306% * 0.2587% (0.37 0.02 0.02) = 0.012% HA PRO 59 - HN GLU- 45 13.59 +/- 1.71 1.455% * 0.4734% (0.68 0.02 0.02) = 0.010% HA GLU- 54 - HN GLU- 45 18.08 +/- 1.87 0.554% * 0.6363% (0.92 0.02 0.02) = 0.005% HA LYS+ 108 - HN GLU- 45 21.41 +/- 3.81 0.363% * 0.6363% (0.92 0.02 0.02) = 0.003% HA GLU- 109 - HN GLU- 45 21.49 +/- 3.21 0.329% * 0.6363% (0.92 0.02 0.02) = 0.003% HA GLU- 75 - HN GLU- 45 12.15 +/- 1.46 2.106% * 0.0933% (0.13 0.02 0.02) = 0.003% HA GLU- 10 - HN GLU- 45 21.97 +/- 2.73 0.287% * 0.6363% (0.92 0.02 0.02) = 0.003% HA GLU- 12 - HN GLU- 45 21.57 +/- 1.77 0.279% * 0.4459% (0.64 0.02 0.02) = 0.002% HA ALA 11 - HN GLU- 45 21.13 +/- 3.04 0.342% * 0.3090% (0.45 0.02 0.02) = 0.002% HA ASP- 82 - HN GLU- 45 16.61 +/- 0.65 0.605% * 0.1534% (0.22 0.02 0.02) = 0.001% HA GLU- 107 - HN GLU- 45 21.50 +/- 2.99 0.307% * 0.2351% (0.34 0.02 0.02) = 0.001% HA ASN 119 - HN GLU- 45 23.93 +/- 6.37 0.286% * 0.2351% (0.34 0.02 0.02) = 0.001% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 766 (4.14, 8.11, 118.45 ppm): 8 chemical-shift based assignments, quality = 0.857, support = 2.69, residual support = 18.2: O HB2 SER 88 - HN SER 88 3.42 +/- 0.47 47.767% * 55.4031% (0.94 10.0 2.07 17.34) = 54.465% kept * O HA VAL 87 - HN SER 88 3.34 +/- 0.37 49.872% * 44.3633% (0.76 10.0 3.43 19.20) = 45.534% kept HA LYS+ 110 - HN SER 88 24.93 +/- 8.22 0.541% * 0.0481% (0.82 1.0 0.02 0.02) = 0.001% HB3 SER 49 - HN SER 88 19.73 +/- 3.23 0.443% * 0.0553% (0.94 1.0 0.02 0.02) = 0.001% HA VAL 105 - HN SER 88 26.34 +/- 7.19 0.542% * 0.0228% (0.39 1.0 0.02 0.02) = 0.000% HA2 GLY 71 - HN SER 88 22.49 +/- 3.43 0.207% * 0.0511% (0.87 1.0 0.02 0.02) = 0.000% HB THR 106 - HN SER 88 25.76 +/- 7.71 0.433% * 0.0228% (0.39 1.0 0.02 0.02) = 0.000% HA ARG+ 53 - HN SER 88 23.34 +/- 2.85 0.196% * 0.0336% (0.57 1.0 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 767 (3.88, 8.11, 118.45 ppm): 10 chemical-shift based assignments, quality = 0.408, support = 4.02, residual support = 16.5: * O HB3 SER 88 - HN SER 88 3.02 +/- 0.54 61.359% * 80.5500% (0.39 10.0 4.17 17.34) = 94.871% kept HD2 PRO 86 - HN SER 88 6.32 +/- 1.41 13.480% * 14.1253% (0.92 1.0 1.47 0.02) = 3.655% kept HB2 SER 85 - HN SER 88 7.35 +/- 1.78 17.110% * 4.4166% (0.42 1.0 1.01 0.02) = 1.451% kept HD2 PRO 116 - HN SER 88 24.88 +/-10.45 2.862% * 0.1955% (0.94 1.0 0.02 0.02) = 0.011% HA2 GLY 114 - HN SER 88 25.30 +/-10.10 2.703% * 0.0954% (0.46 1.0 0.02 0.02) = 0.005% HD3 PRO 35 - HN SER 88 15.20 +/- 3.00 1.164% * 0.1955% (0.94 1.0 0.02 0.02) = 0.004% HB3 SER 27 - HN SER 88 16.56 +/- 3.84 0.852% * 0.1423% (0.68 1.0 0.02 0.02) = 0.002% HA GLU- 45 - HN SER 88 22.78 +/- 2.14 0.198% * 0.1497% (0.72 1.0 0.02 0.02) = 0.001% HB3 SER 77 - HN SER 88 24.47 +/- 1.45 0.141% * 0.0954% (0.46 1.0 0.02 0.02) = 0.000% HB2 SER 77 - HN SER 88 25.08 +/- 1.55 0.132% * 0.0343% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 768 (8.11, 8.11, 118.45 ppm): 1 diagonal assignment: * HN SER 88 - HN SER 88 (0.88) kept Peak 769 (7.79, 8.11, 118.45 ppm): 4 chemical-shift based assignments, quality = 0.935, support = 3.95, residual support = 19.2: * T HN VAL 87 - HN SER 88 2.79 +/- 0.85 85.904% * 99.7904% (0.93 10.00 3.95 19.20) = 99.988% kept HN ALA 93 - HN SER 88 7.59 +/- 1.42 13.443% * 0.0731% (0.68 1.00 0.02 0.02) = 0.011% HN THR 46 - HN SER 88 19.68 +/- 2.18 0.398% * 0.0987% (0.92 1.00 0.02 0.02) = 0.000% HN LYS+ 55 - HN SER 88 22.92 +/- 2.25 0.256% * 0.0378% (0.35 1.00 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 770 (4.78, 8.11, 118.45 ppm): 2 chemical-shift based assignments, quality = 0.88, support = 0.02, residual support = 0.02: HA ASN 15 - HN SER 88 11.82 +/- 3.72 74.081% * 76.4148% (0.94 0.02 0.02) = 90.253% kept HA LEU 23 - HN SER 88 19.91 +/- 2.30 25.919% * 23.5852% (0.29 0.02 0.02) = 9.747% kept Distance limit 4.48 A violated in 20 structures by 6.98 A, eliminated. Peak unassigned. Peak 771 (4.39, 8.11, 118.45 ppm): 16 chemical-shift based assignments, quality = 0.867, support = 4.03, residual support = 17.2: * O HA SER 88 - HN SER 88 2.68 +/- 0.25 70.281% * 95.8373% (0.87 10.0 4.06 17.34) = 99.075% kept HA PRO 86 - HN SER 88 4.90 +/- 1.16 18.569% * 3.3436% (0.50 1.0 1.22 0.02) = 0.913% kept HA THR 95 - HN SER 88 10.38 +/- 2.29 2.647% * 0.0982% (0.89 1.0 0.02 0.02) = 0.004% HA ALA 91 - HN SER 88 9.04 +/- 1.46 2.995% * 0.0867% (0.79 1.0 0.02 0.02) = 0.004% HA PRO 116 - HN SER 88 25.82 +/-11.46 2.198% * 0.0630% (0.57 1.0 0.02 0.02) = 0.002% HA HIS+ 14 - HN SER 88 13.94 +/- 3.30 1.002% * 0.0390% (0.35 1.0 0.02 0.02) = 0.001% HA PRO 112 - HN SER 88 24.75 +/- 7.84 0.368% * 0.0713% (0.65 1.0 0.02 0.02) = 0.000% HA SER 27 - HN SER 88 17.54 +/- 3.49 0.375% * 0.0630% (0.57 1.0 0.02 0.02) = 0.000% HA ALA 37 - HN SER 88 18.10 +/- 3.40 0.383% * 0.0588% (0.53 1.0 0.02 0.02) = 0.000% HA PRO 104 - HN SER 88 27.29 +/- 6.57 0.232% * 0.0901% (0.82 1.0 0.02 0.02) = 0.000% HA TRP 51 - HN SER 88 18.40 +/- 1.86 0.247% * 0.0427% (0.39 1.0 0.02 0.02) = 0.000% HA ASN 57 - HN SER 88 25.71 +/- 3.31 0.099% * 0.1002% (0.91 1.0 0.02 0.02) = 0.000% HA2 GLY 26 - HN SER 88 19.12 +/- 4.04 0.346% * 0.0160% (0.15 1.0 0.02 0.02) = 0.000% HA LYS+ 60 - HN SER 88 28.18 +/- 1.74 0.065% * 0.0465% (0.42 1.0 0.02 0.02) = 0.000% HA LYS+ 66 - HN SER 88 22.81 +/- 2.35 0.123% * 0.0205% (0.19 1.0 0.02 0.02) = 0.000% HB THR 61 - HN SER 88 27.60 +/- 2.42 0.071% * 0.0231% (0.21 1.0 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 772 (4.90, 8.11, 118.45 ppm): 1 chemical-shift based assignment, quality = 0.354, support = 0.02, residual support = 0.02: HA ILE 19 - HN SER 88 10.43 +/- 1.30 100.000% *100.0000% (0.35 0.02 0.02) = 100.000% kept Distance limit 5.39 A violated in 20 structures by 5.03 A, eliminated. Peak unassigned. Peak 773 (0.91, 8.11, 118.45 ppm): 13 chemical-shift based assignments, quality = 0.72, support = 4.21, residual support = 19.2: * QG2 VAL 87 - HN SER 88 2.39 +/- 0.74 84.833% * 95.9390% (0.72 4.22 19.20) = 99.943% kept QG2 VAL 80 - HN SER 88 11.43 +/- 1.54 2.137% * 0.4550% (0.72 0.02 0.02) = 0.012% HG3 LYS+ 117 - HN SER 88 24.72 +/-10.86 1.494% * 0.5632% (0.89 0.02 0.02) = 0.010% QD1 LEU 17 - HN SER 88 9.57 +/- 1.59 2.941% * 0.1655% (0.26 0.02 0.02) = 0.006% QG1 VAL 80 - HN SER 88 12.21 +/- 1.67 1.631% * 0.2448% (0.39 0.02 0.02) = 0.005% QG1 VAL 105 - HN SER 88 22.09 +/- 5.89 2.663% * 0.1485% (0.24 0.02 0.02) = 0.005% QD1 LEU 67 - HN SER 88 16.09 +/- 1.72 0.636% * 0.5339% (0.85 0.02 0.02) = 0.004% QG1 VAL 47 - HN SER 88 15.60 +/- 1.78 0.634% * 0.4973% (0.79 0.02 0.02) = 0.004% QG2 VAL 40 - HN SER 88 15.92 +/- 1.52 0.631% * 0.4550% (0.72 0.02 0.02) = 0.004% HG3 LYS+ 110 - HN SER 88 25.18 +/- 8.51 0.710% * 0.3851% (0.61 0.02 0.02) = 0.003% QG2 VAL 105 - HN SER 88 22.19 +/- 5.69 1.024% * 0.1838% (0.29 0.02 0.02) = 0.002% HG12 ILE 68 - HN SER 88 21.83 +/- 2.38 0.224% * 0.3371% (0.53 0.02 0.02) = 0.001% QG2 VAL 125 - HN SER 88 23.72 +/- 9.92 0.442% * 0.0919% (0.15 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 774 (7.90, 7.90, 118.11 ppm): 1 diagonal assignment: * HN LYS+ 44 - HN LYS+ 44 (0.78) kept Peak 775 (0.76, 7.90, 118.11 ppm): 5 chemical-shift based assignments, quality = 0.371, support = 5.85, residual support = 66.5: * HG3 LYS+ 44 - HN LYS+ 44 2.22 +/- 0.27 85.855% * 94.0451% (0.37 5.87 66.66) = 99.749% kept HG3 LYS+ 66 - HN LYS+ 44 7.66 +/- 1.56 5.070% * 2.5103% (0.37 0.16 0.02) = 0.157% kept QG2 ILE 48 - HN LYS+ 44 8.26 +/- 0.48 2.067% * 3.1700% (0.31 0.24 0.02) = 0.081% QG2 VAL 65 - HN LYS+ 44 7.57 +/- 1.71 5.333% * 0.1543% (0.18 0.02 0.02) = 0.010% QD1 ILE 68 - HN LYS+ 44 9.23 +/- 1.36 1.675% * 0.1203% (0.14 0.02 0.02) = 0.002% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 776 (2.26, 7.90, 118.11 ppm): 12 chemical-shift based assignments, quality = 0.306, support = 4.78, residual support = 65.4: * O HB2 LYS+ 44 - HN LYS+ 44 2.99 +/- 0.47 72.677% * 86.5812% (0.31 10.0 4.82 66.66) = 96.926% kept HB3 GLU- 45 - HN LYS+ 44 5.17 +/- 0.34 17.149% * 11.5101% (0.23 1.0 3.64 24.69) = 3.041% kept HB VAL 80 - HN LYS+ 44 9.38 +/- 1.07 3.197% * 0.2401% (0.85 1.0 0.02 0.11) = 0.012% HG3 GLU- 75 - HN LYS+ 44 11.91 +/- 1.90 3.197% * 0.2276% (0.81 1.0 0.02 0.02) = 0.011% HB3 LYS+ 117 - HN LYS+ 44 22.31 +/- 6.47 0.624% * 0.2276% (0.81 1.0 0.02 0.02) = 0.002% HG2 PRO 112 - HN LYS+ 44 18.76 +/- 4.67 0.498% * 0.2482% (0.88 1.0 0.02 0.02) = 0.002% HB3 PRO 112 - HN LYS+ 44 19.21 +/- 5.22 0.486% * 0.1973% (0.70 1.0 0.02 0.02) = 0.001% HG3 GLU- 54 - HN LYS+ 44 18.83 +/- 2.01 0.374% * 0.2450% (0.87 1.0 0.02 0.02) = 0.001% HG3 GLN 16 - HN LYS+ 44 15.48 +/- 1.95 0.863% * 0.0783% (0.28 1.0 0.02 0.02) = 0.001% HG3 GLU- 107 - HN LYS+ 44 21.73 +/- 2.92 0.253% * 0.2343% (0.83 1.0 0.02 0.02) = 0.001% HB3 ASN 15 - HN LYS+ 44 18.21 +/- 1.62 0.427% * 0.1235% (0.44 1.0 0.02 0.02) = 0.001% HG3 GLU- 10 - HN LYS+ 44 22.44 +/- 2.87 0.255% * 0.0866% (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 777 (3.52, 7.90, 118.11 ppm): 3 chemical-shift based assignments, quality = 0.691, support = 5.02, residual support = 66.7: * O HA LYS+ 44 - HN LYS+ 44 2.77 +/- 0.05 99.006% * 99.8916% (0.69 10.0 5.02 66.66) = 100.000% kept HA1 GLY 26 - HN LYS+ 44 19.46 +/- 1.03 0.299% * 0.0793% (0.55 1.0 0.02 0.02) = 0.000% HA1 GLY 30 - HN LYS+ 44 15.06 +/- 1.28 0.695% * 0.0291% (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 778 (2.08, 7.90, 118.11 ppm): 12 chemical-shift based assignments, quality = 0.242, support = 5.15, residual support = 24.6: * HB3 LEU 43 - HN LYS+ 44 2.91 +/- 0.25 74.804% * 64.3616% (0.23 5.46 26.37) = 92.895% kept HB VAL 62 - HN LYS+ 44 7.02 +/- 2.56 13.073% * 27.4995% (0.48 1.11 1.13) = 6.936% kept HB VAL 65 - HN LYS+ 44 7.74 +/- 1.79 6.877% * 0.6114% (0.58 0.02 0.02) = 0.081% HB3 GLU- 75 - HN LYS+ 44 10.76 +/- 1.50 2.384% * 0.9310% (0.89 0.02 0.02) = 0.043% HG2 GLN 16 - HN LYS+ 44 16.37 +/- 1.82 0.590% * 0.8941% (0.85 0.02 0.02) = 0.010% HB ILE 101 - HN LYS+ 44 14.98 +/- 1.45 0.643% * 0.6114% (0.58 0.02 0.02) = 0.008% HD3 LYS+ 110 - HN LYS+ 44 21.50 +/- 5.75 0.378% * 0.9431% (0.90 0.02 0.02) = 0.007% HB2 LYS+ 110 - HN LYS+ 44 20.83 +/- 4.96 0.340% * 0.9265% (0.89 0.02 0.02) = 0.006% HG2 PRO 112 - HN LYS+ 44 18.76 +/- 4.67 0.381% * 0.7483% (0.72 0.02 0.02) = 0.005% HB2 MET 118 - HN LYS+ 44 24.66 +/- 5.52 0.223% * 0.7895% (0.75 0.02 0.02) = 0.003% HB3 LYS+ 120 - HN LYS+ 44 25.84 +/- 6.79 0.167% * 0.7895% (0.75 0.02 0.02) = 0.003% HB VAL 125 - HN LYS+ 44 29.27 +/- 8.94 0.141% * 0.8941% (0.85 0.02 0.02) = 0.002% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 779 (8.20, 7.90, 118.11 ppm): 6 chemical-shift based assignments, quality = 0.621, support = 5.55, residual support = 24.7: * T HN GLU- 45 - HN LYS+ 44 2.75 +/- 0.17 97.651% * 99.6072% (0.62 10.00 5.55 24.69) = 99.998% kept HN ALA 33 - HN LYS+ 44 14.69 +/- 1.15 0.722% * 0.1399% (0.87 1.00 0.02 0.02) = 0.001% HN VAL 94 - HN LYS+ 44 16.35 +/- 1.90 0.541% * 0.0596% (0.37 1.00 0.02 0.02) = 0.000% HN ALA 11 - HN LYS+ 44 20.98 +/- 2.52 0.253% * 0.0880% (0.55 1.00 0.02 0.02) = 0.000% HN GLN 16 - HN LYS+ 44 15.89 +/- 1.56 0.549% * 0.0403% (0.25 1.00 0.02 0.02) = 0.000% HN VAL 105 - HN LYS+ 44 20.57 +/- 2.03 0.283% * 0.0650% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 780 (1.48, 7.90, 118.11 ppm): 10 chemical-shift based assignments, quality = 0.873, support = 5.27, residual support = 66.4: * O HB3 LYS+ 44 - HN LYS+ 44 3.10 +/- 0.53 71.921% * 97.4176% (0.87 10.0 5.29 66.66) = 99.608% kept HB3 LEU 67 - HN LYS+ 44 6.14 +/- 1.04 11.900% * 2.2767% (0.50 1.0 0.82 2.30) = 0.385% kept HG13 ILE 48 - HN LYS+ 44 7.27 +/- 1.29 8.866% * 0.0273% (0.25 1.0 0.02 0.02) = 0.003% QB ALA 70 - HN LYS+ 44 12.84 +/- 1.08 1.196% * 0.0981% (0.88 1.0 0.02 0.02) = 0.002% HG3 PRO 52 - HN LYS+ 44 15.30 +/- 0.62 0.694% * 0.0478% (0.43 1.0 0.02 0.02) = 0.000% HB2 LYS+ 72 - HN LYS+ 44 14.23 +/- 0.96 0.879% * 0.0335% (0.30 1.0 0.02 0.02) = 0.000% HG2 PRO 59 - HN LYS+ 44 12.09 +/- 2.02 1.668% * 0.0152% (0.14 1.0 0.02 0.02) = 0.000% HD3 LYS+ 108 - HN LYS+ 44 20.87 +/- 5.17 0.567% * 0.0441% (0.40 1.0 0.02 0.02) = 0.000% HG3 LYS+ 60 - HN LYS+ 44 12.25 +/- 1.44 1.600% * 0.0152% (0.14 1.0 0.02 0.02) = 0.000% HG3 LYS+ 72 - HN LYS+ 44 15.40 +/- 1.03 0.708% * 0.0245% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 781 (0.91, 7.90, 118.11 ppm): 13 chemical-shift based assignments, quality = 0.775, support = 1.54, residual support = 5.59: QD1 LEU 67 - HN LYS+ 44 4.94 +/- 0.82 30.358% * 29.1318% (0.85 1.37 2.30) = 42.682% kept QG2 VAL 40 - HN LYS+ 44 5.65 +/- 0.46 20.359% * 38.7099% (0.75 2.07 3.35) = 38.034% kept QG1 VAL 47 - HN LYS+ 44 6.06 +/- 0.28 16.003% * 12.8798% (0.81 0.64 33.49) = 9.947% kept QG1 VAL 80 - HN LYS+ 44 6.63 +/- 0.79 12.956% * 13.1295% (0.44 1.20 0.11) = 8.210% kept QG2 VAL 80 - HN LYS+ 44 8.82 +/- 0.84 5.440% * 2.9810% (0.62 0.19 0.11) = 0.783% kept HG12 ILE 68 - HN LYS+ 44 10.86 +/- 1.23 2.952% * 1.7102% (0.44 0.16 0.02) = 0.244% kept HG3 LYS+ 117 - HN LYS+ 44 21.54 +/- 6.60 1.762% * 0.4398% (0.89 0.02 0.02) = 0.037% QD1 LEU 17 - HN LYS+ 44 9.19 +/- 2.33 6.628% * 0.0999% (0.20 0.02 0.02) = 0.032% QG2 VAL 87 - HN LYS+ 44 16.80 +/- 1.76 0.836% * 0.3748% (0.75 0.02 0.02) = 0.015% HG3 LYS+ 110 - HN LYS+ 44 21.50 +/- 5.33 0.485% * 0.2540% (0.51 0.02 0.02) = 0.006% QG2 VAL 105 - HN LYS+ 44 18.19 +/- 2.11 0.782% * 0.1119% (0.23 0.02 0.02) = 0.004% QG1 VAL 105 - HN LYS+ 44 17.87 +/- 1.86 0.753% * 0.0888% (0.18 0.02 0.02) = 0.003% QG2 VAL 125 - HN LYS+ 44 23.76 +/- 7.53 0.688% * 0.0888% (0.18 0.02 0.02) = 0.003% Distance limit 4.47 A violated in 0 structures by 0.07 A, kept. Peak 782 (1.80, 7.90, 118.11 ppm): 12 chemical-shift based assignments, quality = 0.653, support = 0.02, residual support = 0.02: HB3 LYS+ 63 - HN LYS+ 44 11.00 +/- 1.91 16.808% * 14.4923% (0.90 0.02 0.02) = 27.394% kept HG3 LYS+ 63 - HN LYS+ 44 10.57 +/- 2.70 21.268% * 11.0755% (0.69 0.02 0.02) = 26.491% kept HB2 ARG+ 84 - HN LYS+ 44 14.10 +/- 1.41 9.927% * 5.9580% (0.37 0.02 0.02) = 6.651% kept HB3 GLU- 18 - HN LYS+ 44 13.48 +/- 1.45 11.156% * 4.9435% (0.31 0.02 0.02) = 6.202% kept HB3 LYS+ 108 - HN LYS+ 44 20.42 +/- 4.36 3.744% * 14.4923% (0.90 0.02 0.02) = 6.103% kept HG2 ARG+ 84 - HN LYS+ 44 14.38 +/- 1.28 9.462% * 5.4391% (0.34 0.02 0.02) = 5.788% kept HD3 LYS+ 72 - HN LYS+ 44 15.54 +/- 1.43 7.094% * 6.4974% (0.41 0.02 0.02) = 5.183% kept HG2 PRO 31 - HN LYS+ 44 18.57 +/- 1.10 3.897% * 11.6046% (0.72 0.02 0.02) = 5.087% kept HG3 ARG+ 53 - HN LYS+ 44 18.44 +/- 1.78 4.063% * 8.7900% (0.55 0.02 0.02) = 4.016% kept HD3 LYS+ 117 - HN LYS+ 44 21.59 +/- 6.60 6.092% * 4.0294% (0.25 0.02 0.02) = 2.761% kept HB2 GLU- 109 - HN LYS+ 44 22.49 +/- 3.37 2.524% * 8.2049% (0.51 0.02 0.02) = 2.329% kept HG3 LYS+ 108 - HN LYS+ 44 21.00 +/- 4.88 3.964% * 4.4730% (0.28 0.02 0.02) = 1.994% kept Distance limit 4.21 A violated in 18 structures by 4.26 A, eliminated. Peak unassigned. Peak 783 (3.78, 7.90, 118.11 ppm): 1 chemical-shift based assignment, quality = 0.179, support = 0.02, residual support = 0.02: HD3 PRO 112 - HN LYS+ 44 19.47 +/- 3.94 100.000% *100.0000% (0.18 0.02 0.02) = 100.000% kept Distance limit 4.44 A violated in 20 structures by 15.03 A, eliminated. Peak unassigned. Peak 784 (8.82, 8.83, 118.01 ppm): 1 diagonal assignment: * HN LYS+ 60 - HN LYS+ 60 (0.89) kept Peak 785 (4.26, 8.83, 118.01 ppm): 22 chemical-shift based assignments, quality = 0.619, support = 2.95, residual support = 13.7: O HA PRO 59 - HN LYS+ 60 3.42 +/- 0.18 53.660% * 85.2930% (0.60 10.0 3.00 14.11) = 95.819% kept HA GLU- 64 - HN LYS+ 60 6.46 +/- 1.38 14.980% * 13.1598% (0.98 1.0 1.91 5.12) = 4.127% kept HA GLU- 56 - HN LYS+ 60 9.07 +/- 2.55 11.228% * 0.1261% (0.89 1.0 0.02 0.02) = 0.030% HA PRO 52 - HN LYS+ 60 11.13 +/- 1.88 2.343% * 0.0966% (0.68 1.0 0.02 0.02) = 0.005% HB3 SER 49 - HN LYS+ 60 11.85 +/- 2.21 3.596% * 0.0355% (0.25 1.0 0.02 0.02) = 0.003% HA GLU- 54 - HN LYS+ 60 11.72 +/- 2.67 2.432% * 0.0480% (0.34 1.0 0.02 0.02) = 0.002% HA ASN 119 - HN LYS+ 60 21.04 +/- 7.25 0.757% * 0.1298% (0.92 1.0 0.02 0.02) = 0.002% HA GLU- 107 - HN LYS+ 60 17.21 +/- 4.48 0.704% * 0.1298% (0.92 1.0 0.02 0.02) = 0.002% HA VAL 122 - HN LYS+ 60 21.19 +/- 8.23 1.280% * 0.0630% (0.45 1.0 0.02 0.02) = 0.002% HA SER 49 - HN LYS+ 60 10.13 +/- 1.86 2.966% * 0.0217% (0.15 1.0 0.02 0.02) = 0.001% HA GLU- 75 - HN LYS+ 60 18.94 +/- 2.45 0.448% * 0.1394% (0.99 1.0 0.02 0.02) = 0.001% HA ASN 76 - HN LYS+ 60 18.35 +/- 1.67 0.402% * 0.1261% (0.89 1.0 0.02 0.02) = 0.001% HA LYS+ 108 - HN LYS+ 60 17.51 +/- 5.07 1.028% * 0.0480% (0.34 1.0 0.02 0.02) = 0.001% HB3 CYS 121 - HN LYS+ 60 21.30 +/- 7.94 1.126% * 0.0313% (0.22 1.0 0.02 0.02) = 0.001% HA ALA 11 - HN LYS+ 60 23.28 +/- 4.30 0.249% * 0.1175% (0.83 1.0 0.02 0.02) = 0.001% HA THR 106 - HN LYS+ 60 16.81 +/- 4.89 1.046% * 0.0217% (0.15 1.0 0.02 0.02) = 0.000% HA ALA 42 - HN LYS+ 60 14.19 +/- 1.03 0.794% * 0.0278% (0.20 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HN LYS+ 60 21.98 +/- 1.27 0.211% * 0.0966% (0.68 1.0 0.02 0.02) = 0.000% HA VAL 94 - HN LYS+ 60 22.05 +/- 1.08 0.211% * 0.0910% (0.64 1.0 0.02 0.02) = 0.000% HA SER 85 - HN LYS+ 60 23.97 +/- 1.48 0.160% * 0.0966% (0.68 1.0 0.02 0.02) = 0.000% HA GLU- 10 - HN LYS+ 60 23.94 +/- 4.76 0.256% * 0.0480% (0.34 1.0 0.02 0.02) = 0.000% HA LEU 90 - HN LYS+ 60 26.90 +/- 2.43 0.122% * 0.0528% (0.37 1.0 0.02 0.02) = 0.000% Reference assignment not found: HA LYS+ 60 - HN LYS+ 60 Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 786 (7.43, 8.83, 118.01 ppm): 2 chemical-shift based assignments, quality = 0.957, support = 4.18, residual support = 23.0: * T HN THR 61 - HN LYS+ 60 3.04 +/- 0.46 77.484% * 98.5022% (0.96 10.00 4.19 23.11) = 99.560% kept HN GLU- 64 - HN LYS+ 60 5.21 +/- 1.19 22.516% * 1.4978% (0.20 1.00 1.48 5.12) = 0.440% kept Distance limit 3.55 A violated in 0 structures by 0.02 A, kept. Peak 787 (1.84, 8.83, 118.01 ppm): 12 chemical-shift based assignments, quality = 0.842, support = 3.45, residual support = 26.0: O HB2 PRO 59 - HN LYS+ 60 3.20 +/- 0.80 36.112% * 55.3845% (0.94 10.0 2.64 14.11) = 68.228% kept * O HB3 LYS+ 60 - HN LYS+ 60 3.73 +/- 0.34 19.477% * 40.2174% (0.68 10.0 5.40 58.44) = 26.721% kept HD2 PRO 59 - HN LYS+ 60 3.37 +/- 0.83 35.664% * 4.1433% (0.34 1.0 4.15 14.11) = 5.041% kept HB2 LYS+ 66 - HN LYS+ 60 10.95 +/- 2.29 1.622% * 0.0565% (0.96 1.0 0.02 0.02) = 0.003% HD3 LYS+ 117 - HN LYS+ 60 18.08 +/- 8.02 2.065% * 0.0308% (0.52 1.0 0.02 0.02) = 0.002% HB2 PRO 104 - HN LYS+ 60 15.56 +/- 5.68 1.746% * 0.0355% (0.60 1.0 0.02 0.02) = 0.002% HG3 LYS+ 108 - HN LYS+ 60 17.76 +/- 5.58 1.834% * 0.0285% (0.48 1.0 0.02 0.02) = 0.002% HG2 PRO 112 - HN LYS+ 60 14.84 +/- 6.47 0.736% * 0.0091% (0.15 1.0 0.02 0.02) = 0.000% HB3 LYS+ 72 - HN LYS+ 60 20.14 +/- 2.09 0.175% * 0.0379% (0.64 1.0 0.02 0.02) = 0.000% HB2 GLU- 109 - HN LYS+ 60 18.14 +/- 4.67 0.331% * 0.0146% (0.25 1.0 0.02 0.02) = 0.000% HD3 LYS+ 72 - HN LYS+ 60 21.73 +/- 2.22 0.130% * 0.0200% (0.34 1.0 0.02 0.02) = 0.000% HB VAL 94 - HN LYS+ 60 21.91 +/- 1.91 0.108% * 0.0220% (0.37 1.0 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 788 (1.44, 8.83, 118.01 ppm): 14 chemical-shift based assignments, quality = 0.599, support = 5.26, residual support = 48.5: * HG3 LYS+ 60 - HN LYS+ 60 2.40 +/- 0.60 61.482% * 54.1889% (0.60 5.60 58.44) = 77.759% kept HG2 PRO 59 - HN LYS+ 60 3.65 +/- 0.54 22.918% * 40.5563% (0.60 4.19 14.11) = 21.693% kept HG13 ILE 48 - HN LYS+ 60 6.62 +/- 1.40 6.901% * 3.1163% (0.41 0.47 4.68) = 0.502% kept HG3 LYS+ 55 - HN LYS+ 60 10.14 +/- 2.62 2.360% * 0.2667% (0.83 0.02 0.02) = 0.015% HG3 LYS+ 113 - HN LYS+ 60 16.00 +/- 8.69 1.636% * 0.2863% (0.89 0.02 0.02) = 0.011% HD3 LYS+ 113 - HN LYS+ 60 16.11 +/- 8.62 1.508% * 0.2557% (0.79 0.02 0.02) = 0.009% HD3 LYS+ 44 - HN LYS+ 60 11.71 +/- 1.85 1.273% * 0.1554% (0.48 0.02 0.02) = 0.005% HG3 ARG+ 22 - HN LYS+ 60 16.04 +/- 2.27 0.301% * 0.2667% (0.83 0.02 0.02) = 0.002% QG2 THR 38 - HN LYS+ 60 13.99 +/- 1.09 0.359% * 0.2193% (0.68 0.02 0.02) = 0.002% HG3 PRO 52 - HN LYS+ 60 12.40 +/- 1.11 0.566% * 0.0711% (0.22 0.02 0.02) = 0.001% HB3 LEU 67 - HN LYS+ 60 13.84 +/- 1.76 0.395% * 0.0559% (0.17 0.02 0.02) = 0.001% HG LEU 90 - HN LYS+ 60 26.81 +/- 3.24 0.061% * 0.3186% (0.99 0.02 0.02) = 0.000% QB ALA 91 - HN LYS+ 60 23.03 +/- 2.24 0.087% * 0.1936% (0.60 0.02 0.02) = 0.000% QB ALA 37 - HN LYS+ 60 18.67 +/- 1.27 0.153% * 0.0493% (0.15 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 789 (4.37, 8.83, 118.01 ppm): 11 chemical-shift based assignments, quality = 0.991, support = 4.89, residual support = 57.9: * O HA LYS+ 60 - HN LYS+ 60 2.85 +/- 0.15 78.501% * 85.3244% (0.99 10.0 4.90 58.44) = 98.414% kept HB THR 61 - HN LYS+ 60 6.25 +/- 0.25 7.590% * 14.1488% (0.86 1.0 3.81 23.11) = 1.578% kept HA ASN 57 - HN LYS+ 60 7.26 +/- 1.66 8.203% * 0.0292% (0.34 1.0 0.02 0.02) = 0.004% HA TRP 51 - HN LYS+ 60 10.20 +/- 1.04 1.845% * 0.0848% (0.99 1.0 0.02 0.02) = 0.002% HA2 GLY 26 - HN LYS+ 60 15.97 +/- 2.88 0.715% * 0.0654% (0.76 1.0 0.02 0.02) = 0.001% HA PRO 104 - HN LYS+ 60 15.37 +/- 5.04 2.137% * 0.0190% (0.22 1.0 0.02 0.02) = 0.001% HA SER 27 - HN LYS+ 60 16.97 +/- 2.19 0.474% * 0.0838% (0.98 1.0 0.02 0.02) = 0.001% HA ALA 37 - HN LYS+ 60 22.62 +/- 1.34 0.162% * 0.0848% (0.99 1.0 0.02 0.02) = 0.000% HA ALA 91 - HN LYS+ 60 28.54 +/- 2.43 0.088% * 0.0714% (0.83 1.0 0.02 0.02) = 0.000% HA SER 88 - HN LYS+ 60 27.44 +/- 2.66 0.099% * 0.0621% (0.72 1.0 0.02 0.02) = 0.000% HA THR 95 - HN LYS+ 60 21.62 +/- 1.26 0.187% * 0.0264% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 790 (1.57, 8.83, 118.01 ppm): 10 chemical-shift based assignments, quality = 0.96, support = 5.05, residual support = 58.4: * HD3 LYS+ 60 - HN LYS+ 60 3.52 +/- 1.03 80.823% * 97.4891% (0.96 5.05 58.44) = 99.944% kept QG2 THR 24 - HN LYS+ 60 10.81 +/- 2.12 6.748% * 0.1500% (0.37 0.02 0.02) = 0.013% HG12 ILE 29 - HN LYS+ 60 12.87 +/- 1.56 2.834% * 0.2746% (0.68 0.02 0.02) = 0.010% QB ALA 42 - HN LYS+ 60 13.42 +/- 0.83 2.185% * 0.2746% (0.68 0.02 0.02) = 0.008% HG13 ILE 29 - HN LYS+ 60 12.69 +/- 1.55 2.929% * 0.1946% (0.48 0.02 0.02) = 0.007% HG LEU 17 - HN LYS+ 60 16.13 +/- 1.87 1.370% * 0.3962% (0.99 0.02 0.02) = 0.007% HB ILE 19 - HN LYS+ 60 16.07 +/- 1.08 1.279% * 0.3989% (0.99 0.02 0.02) = 0.006% HB3 LYS+ 32 - HN LYS+ 60 18.14 +/- 3.47 1.270% * 0.2103% (0.52 0.02 0.02) = 0.003% HD3 LYS+ 81 - HN LYS+ 60 26.87 +/- 1.21 0.269% * 0.3690% (0.92 0.02 0.02) = 0.001% HB3 LEU 90 - HN LYS+ 60 26.55 +/- 3.34 0.294% * 0.2425% (0.60 0.02 0.02) = 0.001% Distance limit 4.36 A violated in 0 structures by 0.02 A, kept. Peak 791 (0.70, 8.83, 118.01 ppm): 12 chemical-shift based assignments, quality = 0.969, support = 2.01, residual support = 3.15: QG1 VAL 65 - HN LYS+ 60 5.02 +/- 1.87 35.906% * 49.2578% (0.99 2.27 2.39) = 59.191% kept QG2 ILE 48 - HN LYS+ 60 5.27 +/- 2.03 30.906% * 35.8159% (0.94 1.75 4.68) = 37.045% kept QG2 ILE 101 - HN LYS+ 60 10.64 +/- 3.56 8.360% * 11.9316% (1.00 0.55 0.02) = 3.338% kept QG1 VAL 62 - HN LYS+ 60 7.40 +/- 0.42 8.779% * 1.1265% (0.15 0.34 0.02) = 0.331% kept QG2 ILE 68 - HN LYS+ 60 14.11 +/- 1.88 3.676% * 0.2643% (0.60 0.02 0.02) = 0.033% QD1 ILE 68 - HN LYS+ 60 11.66 +/- 1.74 5.580% * 0.0672% (0.15 0.02 0.02) = 0.013% HG LEU 74 - HN LYS+ 60 15.42 +/- 2.10 1.583% * 0.2293% (0.52 0.02 0.02) = 0.012% QG2 THR 96 - HN LYS+ 60 17.33 +/- 1.41 0.778% * 0.4206% (0.96 0.02 0.02) = 0.011% QD1 ILE 19 - HN LYS+ 60 15.34 +/- 0.83 0.935% * 0.2994% (0.68 0.02 0.02) = 0.009% QG1 VAL 40 - HN LYS+ 60 13.24 +/- 1.42 2.286% * 0.0763% (0.17 0.02 0.02) = 0.006% HG12 ILE 19 - HN LYS+ 60 17.47 +/- 1.33 0.630% * 0.2467% (0.56 0.02 0.02) = 0.005% QG2 VAL 94 - HN LYS+ 60 18.43 +/- 1.82 0.581% * 0.2643% (0.60 0.02 0.02) = 0.005% Reference assignment not found: QG2 VAL 65 - HN LYS+ 60 Distance limit 4.75 A violated in 0 structures by 0.06 A, kept. Peak 794 (7.60, 7.61, 117.98 ppm): 1 diagonal assignment: * HN ASP- 25 - HN ASP- 25 (0.96) kept Peak 795 (8.11, 7.61, 117.98 ppm): 3 chemical-shift based assignments, quality = 0.863, support = 4.82, residual support = 12.7: * T HN GLY 26 - HN ASP- 25 2.69 +/- 0.29 96.624% * 99.8220% (0.86 10.00 4.82 12.75) = 99.998% kept HN VAL 122 - HN ASP- 25 20.84 +/- 7.25 3.086% * 0.0652% (0.56 1.00 0.02 0.02) = 0.002% HN SER 88 - HN ASP- 25 20.92 +/- 2.90 0.290% * 0.1128% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 796 (2.62, 7.61, 117.98 ppm): 5 chemical-shift based assignments, quality = 0.918, support = 3.44, residual support = 25.0: * O HB2 ASP- 25 - HN ASP- 25 2.64 +/- 0.54 95.542% * 99.7104% (0.92 10.0 3.44 24.97) = 99.997% kept HE3 LYS+ 20 - HN ASP- 25 12.51 +/- 1.84 1.735% * 0.1059% (0.98 1.0 0.02 0.02) = 0.002% HB2 PHE 34 - HN ASP- 25 19.21 +/- 1.30 0.367% * 0.0902% (0.83 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - HN ASP- 25 13.02 +/- 5.34 2.034% * 0.0151% (0.14 1.0 0.02 0.02) = 0.000% HG2 MET 118 - HN ASP- 25 22.79 +/- 5.75 0.323% * 0.0784% (0.72 1.0 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 797 (9.35, 7.61, 117.98 ppm): 1 chemical-shift based assignment, quality = 0.76, support = 6.08, residual support = 23.4: * T HN THR 24 - HN ASP- 25 2.46 +/- 0.18 100.000% *100.0000% (0.76 10.00 6.08 23.36) = 100.000% kept Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 798 (4.60, 7.61, 117.98 ppm): 3 chemical-shift based assignments, quality = 0.975, support = 4.04, residual support = 25.0: * O HA ASP- 25 - HN ASP- 25 2.86 +/- 0.04 99.529% * 99.9006% (0.98 10.0 4.04 24.97) = 100.000% kept HA LYS+ 72 - HN ASP- 25 19.61 +/- 1.66 0.333% * 0.0740% (0.72 1.0 0.02 0.02) = 0.000% HA LYS+ 78 - HN ASP- 25 25.78 +/- 1.16 0.138% * 0.0254% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 799 (3.09, 7.61, 117.98 ppm): 2 chemical-shift based assignments, quality = 0.409, support = 3.44, residual support = 25.0: * O HB3 ASP- 25 - HN ASP- 25 3.14 +/- 0.42 98.011% * 99.7658% (0.41 10.0 3.44 24.97) = 99.995% kept HA VAL 47 - HN ASP- 25 12.07 +/- 1.00 1.989% * 0.2342% (0.96 1.0 0.02 0.02) = 0.005% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 800 (4.40, 7.61, 117.98 ppm): 14 chemical-shift based assignments, quality = 0.358, support = 0.29, residual support = 0.248: HA SER 27 - HN ASP- 25 5.73 +/- 0.65 44.542% * 35.2910% (0.28 0.34 0.29) = 85.577% kept HA PRO 104 - HN ASP- 25 12.09 +/- 2.77 8.939% * 7.5520% (0.99 0.02 0.02) = 3.675% kept HA PRO 112 - HN ASP- 25 14.27 +/- 5.21 7.310% * 7.3045% (0.96 0.02 0.02) = 2.907% kept HA ASN 57 - HN ASP- 25 11.91 +/- 2.49 7.169% * 7.1598% (0.94 0.02 0.02) = 2.794% kept HA TRP 51 - HN ASP- 25 8.82 +/- 1.38 15.319% * 1.1678% (0.15 0.02 0.02) = 0.974% kept HA THR 95 - HN ASP- 25 17.62 +/- 1.35 1.814% * 7.3045% (0.96 0.02 0.02) = 0.721% kept HA HIS+ 14 - HN ASP- 25 17.31 +/- 2.98 2.283% * 5.4961% (0.72 0.02 0.02) = 0.683% kept HA PRO 116 - HN ASP- 25 19.87 +/- 5.14 1.692% * 6.9869% (0.92 0.02 0.02) = 0.644% kept HA LYS+ 66 - HN ASP- 25 14.94 +/- 1.92 3.191% * 3.6842% (0.48 0.02 0.02) = 0.640% kept HA PRO 86 - HN ASP- 25 19.32 +/- 3.18 1.537% * 6.5654% (0.86 0.02 0.02) = 0.549% kept HA SER 88 - HN ASP- 25 21.40 +/- 3.30 1.180% * 4.5907% (0.60 0.02 0.02) = 0.295% kept HA ALA 91 - HN ASP- 25 23.14 +/- 3.62 1.256% * 3.6842% (0.48 0.02 0.02) = 0.252% kept HA LYS+ 60 - HN ASP- 25 14.91 +/- 2.38 3.228% * 1.3255% (0.17 0.02 0.02) = 0.233% kept HA ALA 37 - HN ASP- 25 25.81 +/- 1.31 0.540% * 1.8873% (0.25 0.02 0.02) = 0.055% Reference assignment not found: HB THR 24 - HN ASP- 25 Distance limit 4.49 A violated in 4 structures by 1.03 A, kept. Not enough total support, support cutoff is 0.54 Peak unassigned. Peak 801 (1.73, 7.61, 117.98 ppm): 5 chemical-shift based assignments, quality = 0.446, support = 3.35, residual support = 10.7: * HB3 LEU 23 - HN ASP- 25 3.32 +/- 0.61 92.566% * 97.3399% (0.45 3.35 10.74) = 99.943% kept HB2 GLN 16 - HN ASP- 25 13.12 +/- 2.48 2.470% * 1.0834% (0.83 0.02 0.02) = 0.030% HB ILE 48 - HN ASP- 25 15.06 +/- 1.13 1.371% * 0.7867% (0.60 0.02 0.02) = 0.012% HB2 LYS+ 117 - HN ASP- 25 19.75 +/- 6.30 1.588% * 0.5333% (0.41 0.02 0.02) = 0.009% HB2 LEU 17 - HN ASP- 25 13.89 +/- 2.08 2.005% * 0.2567% (0.20 0.02 0.02) = 0.006% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 802 (1.92, 7.61, 117.98 ppm): 15 chemical-shift based assignments, quality = 0.99, support = 3.34, residual support = 10.7: * HB2 LEU 23 - HN ASP- 25 3.41 +/- 0.74 53.893% * 96.1170% (0.99 3.35 10.74) = 99.736% kept HB ILE 29 - HN ASP- 25 9.33 +/- 1.57 7.003% * 0.5313% (0.92 0.02 0.02) = 0.072% HB3 GLN 102 - HN ASP- 25 9.76 +/- 2.13 7.220% * 0.4398% (0.76 0.02 0.02) = 0.061% HB2 GLU- 10 - HN ASP- 25 15.59 +/- 5.91 4.755% * 0.3491% (0.60 0.02 0.02) = 0.032% HB2 PRO 112 - HN ASP- 25 13.84 +/- 5.64 2.944% * 0.4554% (0.79 0.02 0.02) = 0.026% HB3 LYS+ 55 - HN ASP- 25 8.38 +/- 3.03 10.704% * 0.1008% (0.17 0.02 0.02) = 0.021% HB3 ARG+ 53 - HN ASP- 25 10.50 +/- 2.32 3.254% * 0.2801% (0.48 0.02 0.02) = 0.018% HG2 PRO 112 - HN ASP- 25 13.02 +/- 5.34 3.628% * 0.1819% (0.31 0.02 0.02) = 0.013% HD3 LYS+ 63 - HN ASP- 25 18.86 +/- 2.86 0.497% * 0.5313% (0.92 0.02 0.02) = 0.005% HB2 PRO 116 - HN ASP- 25 19.33 +/- 5.65 0.655% * 0.3491% (0.60 0.02 0.02) = 0.004% HB3 CYS 123 - HN ASP- 25 22.83 +/- 8.08 1.159% * 0.1963% (0.34 0.02 0.02) = 0.004% HG3 PRO 31 - HN ASP- 25 13.68 +/- 2.51 2.216% * 0.0888% (0.15 0.02 0.02) = 0.004% HB3 GLN 16 - HN ASP- 25 13.57 +/- 2.58 1.313% * 0.1008% (0.17 0.02 0.02) = 0.003% HG2 GLU- 18 - HN ASP- 25 17.76 +/- 1.51 0.513% * 0.1008% (0.17 0.02 0.02) = 0.001% HB2 GLU- 75 - HN ASP- 25 23.21 +/- 1.97 0.245% * 0.1776% (0.31 0.02 0.02) = 0.001% Distance limit 4.43 A violated in 0 structures by 0.02 A, kept. Peak 803 (1.55, 7.61, 117.98 ppm): 9 chemical-shift based assignments, quality = 0.974, support = 5.98, residual support = 23.3: * QG2 THR 24 - HN ASP- 25 3.06 +/- 0.72 73.642% * 98.3782% (0.98 5.98 23.36) = 99.908% kept HG13 ILE 29 - HN ASP- 25 8.03 +/- 1.72 9.729% * 0.3097% (0.92 0.02 0.02) = 0.042% HG12 ILE 29 - HN ASP- 25 7.50 +/- 1.62 11.329% * 0.2564% (0.76 0.02 0.02) = 0.040% HG LEU 17 - HN ASP- 25 12.70 +/- 2.76 1.879% * 0.1144% (0.34 0.02 0.02) = 0.003% HD3 LYS+ 60 - HN ASP- 25 15.92 +/- 2.58 1.065% * 0.1379% (0.41 0.02 0.02) = 0.002% QB ALA 42 - HN ASP- 25 17.34 +/- 0.88 0.553% * 0.2564% (0.76 0.02 0.02) = 0.002% HB3 LEU 90 - HN ASP- 25 21.20 +/- 3.88 0.477% * 0.2802% (0.83 0.02 0.02) = 0.002% HB ILE 19 - HN ASP- 25 13.94 +/- 1.18 1.168% * 0.1035% (0.31 0.02 0.02) = 0.002% HD3 LYS+ 81 - HN ASP- 25 26.79 +/- 1.05 0.158% * 0.1633% (0.48 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 804 (8.58, 8.59, 117.77 ppm): 1 diagonal assignment: * HN THR 39 - HN THR 39 (0.91) kept Peak 805 (4.00, 8.59, 117.77 ppm): 4 chemical-shift based assignments, quality = 0.826, support = 4.32, residual support = 23.6: * O HA THR 38 - HN THR 39 2.24 +/- 0.07 97.930% * 99.7445% (0.83 10.0 4.32 23.57) = 99.998% kept HB THR 95 - HN THR 39 9.82 +/- 1.86 1.664% * 0.1152% (0.95 1.0 0.02 0.02) = 0.002% HA1 GLY 92 - HN THR 39 17.70 +/- 3.03 0.293% * 0.0867% (0.72 1.0 0.02 0.02) = 0.000% HA VAL 13 - HN THR 39 22.35 +/- 2.34 0.112% * 0.0535% (0.44 1.0 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 806 (1.38, 8.59, 117.77 ppm): 11 chemical-shift based assignments, quality = 0.988, support = 4.31, residual support = 11.7: * QG2 THR 39 - HN THR 39 2.70 +/- 0.42 85.618% * 97.5968% (0.99 4.31 11.75) = 99.967% kept HG2 LYS+ 78 - HN THR 39 11.71 +/- 0.82 1.352% * 0.4287% (0.94 0.02 0.02) = 0.007% HG LEU 67 - HN THR 39 9.20 +/- 1.42 3.743% * 0.1009% (0.22 0.02 0.02) = 0.005% HB3 LEU 17 - HN THR 39 11.94 +/- 2.21 1.679% * 0.2032% (0.44 0.02 0.02) = 0.004% QB ALA 93 - HN THR 39 12.85 +/- 3.45 2.821% * 0.1130% (0.25 0.02 0.02) = 0.004% HG3 LYS+ 81 - HN THR 39 10.50 +/- 1.45 1.827% * 0.1546% (0.34 0.02 0.02) = 0.003% HG13 ILE 68 - HN THR 39 15.48 +/- 1.21 0.612% * 0.4287% (0.94 0.02 0.02) = 0.003% HB3 LYS+ 20 - HN THR 39 14.18 +/- 1.07 0.811% * 0.2932% (0.64 0.02 0.02) = 0.003% QB ALA 11 - HN THR 39 17.14 +/- 2.68 0.473% * 0.3113% (0.68 0.02 0.02) = 0.002% HD3 LYS+ 20 - HN THR 39 15.98 +/- 0.86 0.540% * 0.2566% (0.56 0.02 0.02) = 0.002% HG13 ILE 100 - HN THR 39 16.72 +/- 2.70 0.524% * 0.1130% (0.25 0.02 0.02) = 0.001% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 807 (1.54, 8.59, 117.77 ppm): 9 chemical-shift based assignments, quality = 0.6, support = 3.41, residual support = 14.8: * QB ALA 42 - HN THR 39 1.85 +/- 0.21 96.828% * 96.2524% (0.60 3.41 14.84) = 99.988% kept HG13 ILE 29 - HN THR 39 14.20 +/- 1.60 0.330% * 0.7445% (0.79 0.02 0.02) = 0.003% HB ILE 19 - HN THR 39 9.22 +/- 0.84 1.143% * 0.1840% (0.20 0.02 0.02) = 0.002% HD3 LYS+ 81 - HN THR 39 11.16 +/- 0.83 0.554% * 0.3171% (0.34 0.02 0.02) = 0.002% HG12 ILE 29 - HN THR 39 14.94 +/- 1.09 0.249% * 0.5639% (0.60 0.02 0.02) = 0.002% HB3 LEU 90 - HN THR 39 17.78 +/- 4.04 0.176% * 0.6387% (0.68 0.02 0.02) = 0.001% HG LEU 17 - HN THR 39 12.06 +/- 1.85 0.487% * 0.2070% (0.22 0.02 0.02) = 0.001% QG2 THR 24 - HN THR 39 18.75 +/- 1.23 0.107% * 0.8338% (0.89 0.02 0.02) = 0.001% HD3 LYS+ 60 - HN THR 39 17.59 +/- 1.37 0.125% * 0.2585% (0.27 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 808 (4.74, 8.59, 117.77 ppm): 3 chemical-shift based assignments, quality = 0.173, support = 2.52, residual support = 11.7: * O HA THR 39 - HN THR 39 2.89 +/- 0.06 98.528% * 99.5966% (0.17 10.0 2.52 11.75) = 99.997% kept HA LYS+ 20 - HN THR 39 13.73 +/- 0.80 0.945% * 0.2768% (0.48 1.0 0.02 0.02) = 0.003% HA2 GLY 30 - HN THR 39 17.12 +/- 1.53 0.527% * 0.1266% (0.22 1.0 0.02 0.02) = 0.001% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 809 (8.74, 8.59, 117.77 ppm): 4 chemical-shift based assignments, quality = 0.646, support = 0.02, residual support = 0.02: HN PHE 34 - HN THR 39 9.21 +/- 0.58 60.835% * 17.8046% (0.52 0.02 0.02) = 51.140% kept HN VAL 62 - HN THR 39 13.68 +/- 2.01 21.923% * 24.5738% (0.72 0.02 0.02) = 25.436% kept HN GLU- 56 - HN THR 39 19.97 +/- 3.23 9.212% * 28.2666% (0.83 0.02 0.02) = 12.294% kept HN ILE 101 - HN THR 39 18.34 +/- 1.31 8.030% * 29.3549% (0.86 0.02 0.02) = 11.130% kept Distance limit 5.07 A violated in 20 structures by 3.89 A, eliminated. Peak unassigned. Peak 810 (7.72, 8.59, 117.77 ppm): 2 chemical-shift based assignments, quality = 0.6, support = 2.87, residual support = 14.8: * T HN ALA 42 - HN THR 39 2.83 +/- 0.20 99.758% * 99.8480% (0.60 10.00 2.87 14.84) = 100.000% kept HN VAL 13 - HN THR 39 22.05 +/- 2.34 0.242% * 0.1520% (0.91 1.00 0.02 0.02) = 0.000% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 811 (7.88, 8.59, 117.77 ppm): 4 chemical-shift based assignments, quality = 0.642, support = 3.58, residual support = 23.3: * T HN THR 38 - HN THR 39 4.53 +/- 0.08 66.891% * 97.3682% (0.64 10.00 3.62 23.57) = 98.905% kept HN LYS+ 44 - HN THR 39 5.99 +/- 0.43 30.292% * 2.3676% (0.89 1.00 0.35 0.02) = 1.089% kept HN LEU 90 - HN THR 39 17.94 +/- 3.22 1.428% * 0.1492% (0.98 1.00 0.02 0.02) = 0.003% HD22 ASN 89 - HN THR 39 18.86 +/- 3.44 1.388% * 0.1150% (0.76 1.00 0.02 0.02) = 0.002% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 812 (8.01, 8.02, 117.84 ppm): 1 diagonal assignment: * HN SER 27 - HN SER 27 (0.97) kept Peak 813 (4.36, 8.02, 117.84 ppm): 7 chemical-shift based assignments, quality = 0.675, support = 2.51, residual support = 7.63: * O HA2 GLY 26 - HN SER 27 3.03 +/- 0.42 39.097% * 70.3593% (0.87 10.0 2.61 7.53) = 61.541% kept O HA SER 27 - HN SER 27 2.51 +/- 0.25 58.382% * 29.4444% (0.36 10.0 2.34 7.79) = 38.457% kept HA TRP 51 - HN SER 27 9.42 +/- 1.77 1.734% * 0.0444% (0.55 1.0 0.02 0.02) = 0.002% HA LYS+ 60 - HN SER 27 17.42 +/- 2.86 0.264% * 0.0413% (0.51 1.0 0.02 0.02) = 0.000% HB THR 61 - HN SER 27 19.30 +/- 2.40 0.160% * 0.0628% (0.78 1.0 0.02 0.02) = 0.000% HA ALA 91 - HN SER 27 20.64 +/- 4.15 0.303% * 0.0155% (0.19 1.0 0.02 0.02) = 0.000% HA ALA 37 - HN SER 27 25.09 +/- 1.29 0.060% * 0.0323% (0.40 1.0 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 814 (3.78, 8.02, 117.84 ppm): 2 chemical-shift based assignments, quality = 0.15, support = 0.02, residual support = 0.02: HD3 PRO 104 - HN SER 27 13.54 +/- 3.56 50.953% * 50.0000% (0.15 0.02 0.02) = 50.953% kept HD3 PRO 112 - HN SER 27 14.52 +/- 5.01 49.047% * 50.0000% (0.15 0.02 0.02) = 49.047% kept Distance limit 4.12 A violated in 20 structures by 7.35 A, eliminated. Peak unassigned. Peak 815 (3.69, 8.02, 117.84 ppm): 3 chemical-shift based assignments, quality = 0.767, support = 0.02, residual support = 0.02: HB2 TRP 51 - HN SER 27 10.80 +/- 1.33 72.790% * 40.0369% (0.81 0.02 0.02) = 78.877% kept HA LYS+ 81 - HN SER 27 21.81 +/- 1.80 10.946% * 36.6317% (0.74 0.02 0.02) = 10.853% kept HB3 SER 69 - HN SER 27 18.95 +/- 1.53 16.264% * 23.3314% (0.47 0.02 0.02) = 10.270% kept Distance limit 4.08 A violated in 20 structures by 6.58 A, eliminated. Peak unassigned. Peak 816 (3.51, 8.02, 117.84 ppm): 3 chemical-shift based assignments, quality = 0.216, support = 2.63, residual support = 7.53: * O HA1 GLY 26 - HN SER 27 3.38 +/- 0.36 95.318% * 99.5762% (0.22 10.0 2.63 7.53) = 99.988% kept HA1 GLY 30 - HN SER 27 10.55 +/- 0.69 3.588% * 0.2713% (0.59 1.0 0.02 0.02) = 0.010% HA LYS+ 44 - HN SER 27 15.86 +/- 1.26 1.094% * 0.1526% (0.33 1.0 0.02 0.02) = 0.002% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 817 (3.86, 8.02, 117.84 ppm): 11 chemical-shift based assignments, quality = 0.666, support = 2.24, residual support = 7.79: * O HB3 SER 27 - HN SER 27 3.27 +/- 0.44 89.134% * 99.1646% (0.67 10.0 2.24 7.79) = 99.989% kept HA2 GLY 114 - HN SER 27 18.82 +/- 5.91 3.703% * 0.1295% (0.87 1.0 0.02 0.02) = 0.005% HB2 SER 85 - HN SER 27 15.52 +/- 3.27 1.260% * 0.1333% (0.89 1.0 0.02 0.02) = 0.002% HB3 SER 88 - HN SER 27 18.95 +/- 4.31 0.830% * 0.1366% (0.92 1.0 0.02 0.02) = 0.001% HA GLU- 45 - HN SER 27 18.06 +/- 1.45 0.687% * 0.0934% (0.63 1.0 0.02 0.02) = 0.001% HD2 PRO 116 - HN SER 27 19.39 +/- 5.81 1.724% * 0.0321% (0.22 1.0 0.02 0.02) = 0.001% HA LYS+ 117 - HN SER 27 22.46 +/- 5.89 0.578% * 0.0934% (0.63 1.0 0.02 0.02) = 0.001% HB3 SER 77 - HN SER 27 26.96 +/- 1.43 0.181% * 0.1295% (0.87 1.0 0.02 0.02) = 0.000% HD2 PRO 86 - HN SER 27 17.18 +/- 3.36 0.808% * 0.0253% (0.17 1.0 0.02 0.02) = 0.000% HD3 PRO 35 - HN SER 27 19.87 +/- 1.10 0.456% * 0.0401% (0.27 1.0 0.02 0.02) = 0.000% HA2 GLY 92 - HN SER 27 18.79 +/- 3.94 0.641% * 0.0223% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 818 (1.71, 8.02, 117.84 ppm): 4 chemical-shift based assignments, quality = 0.544, support = 0.02, residual support = 0.02: HG2 PRO 52 - HN SER 27 8.33 +/- 3.26 39.670% * 26.5690% (0.51 0.02 0.02) = 42.431% kept HB2 GLN 16 - HN SER 27 12.04 +/- 2.47 19.850% * 40.4370% (0.78 0.02 0.02) = 32.314% kept HD3 LYS+ 55 - HN SER 27 10.26 +/- 3.90 28.476% * 14.0408% (0.27 0.02 0.02) = 16.096% kept HG13 ILE 19 - HN SER 27 14.59 +/- 1.16 12.003% * 18.9531% (0.36 0.02 0.02) = 9.158% kept Distance limit 4.79 A violated in 9 structures by 2.28 A, kept. Not enough support, support cutoff is 0.27 Peak unassigned. Peak 819 (8.18, 8.02, 117.84 ppm): 5 chemical-shift based assignments, quality = 0.737, support = 0.02, residual support = 0.02: HN GLN 16 - HN SER 27 13.38 +/- 2.13 43.495% * 36.0029% (0.84 0.02 0.02) = 60.140% kept HN ALA 33 - HN SER 27 16.92 +/- 0.94 22.050% * 30.1390% (0.70 0.02 0.02) = 25.522% kept HN SER 41 - HN SER 27 21.78 +/- 0.93 10.252% * 21.8369% (0.51 0.02 0.02) = 8.598% kept HN GLU- 45 - HN SER 27 18.40 +/- 1.13 17.165% * 6.4041% (0.15 0.02 0.02) = 4.222% kept HN SER 77 - HN SER 27 24.98 +/- 1.19 7.038% * 5.6171% (0.13 0.02 0.02) = 1.518% kept Distance limit 4.10 A violated in 20 structures by 8.23 A, eliminated. Peak unassigned. Peak 820 (9.07, 7.25, 117.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 821 (10.29, 7.25, 117.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 822 (4.09, 8.46, 117.71 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 823 (1.79, 8.46, 117.71 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 824 (4.36, 8.29, 117.49 ppm): 8 chemical-shift based assignments, quality = 0.552, support = 2.53, residual support = 6.5: * O HA SER 27 - HN ASP- 28 3.33 +/- 0.45 56.604% * 90.8136% (0.53 10.0 2.63 6.89) = 94.225% kept HA2 GLY 26 - HN ASP- 28 4.65 +/- 1.31 36.585% * 8.5937% (0.98 1.0 1.02 0.02) = 5.763% kept HA TRP 51 - HN ASP- 28 9.09 +/- 1.31 3.193% * 0.1253% (0.73 1.0 0.02 0.02) = 0.007% HA ALA 91 - HN ASP- 28 17.71 +/- 4.02 1.900% * 0.0533% (0.31 1.0 0.02 0.02) = 0.002% HB THR 61 - HN ASP- 28 20.00 +/- 1.67 0.269% * 0.1593% (0.92 1.0 0.02 0.02) = 0.001% HA LYS+ 60 - HN ASP- 28 18.62 +/- 2.07 0.344% * 0.1186% (0.69 1.0 0.02 0.02) = 0.001% HA SER 88 - HN ASP- 28 15.98 +/- 3.49 0.912% * 0.0384% (0.22 1.0 0.02 0.02) = 0.001% HA ALA 37 - HN ASP- 28 23.26 +/- 1.30 0.194% * 0.0977% (0.57 1.0 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.04 A, kept. Peak 825 (8.29, 8.29, 117.49 ppm): 1 diagonal assignment: * HN ASP- 28 - HN ASP- 28 (1.00) kept Peak 826 (3.85, 8.29, 117.49 ppm): 10 chemical-shift based assignments, quality = 0.374, support = 2.6, residual support = 6.89: * HB3 SER 27 - HN ASP- 28 2.77 +/- 0.58 90.924% * 91.4279% (0.37 2.61 6.89) = 99.896% kept HA2 GLY 114 - HN ASP- 28 19.12 +/- 6.02 2.673% * 1.1342% (0.61 0.02 0.02) = 0.036% HB2 SER 85 - HN ASP- 28 13.22 +/- 3.05 1.451% * 1.2097% (0.65 0.02 0.02) = 0.021% HB3 SER 88 - HN ASP- 28 16.21 +/- 3.90 0.857% * 1.2845% (0.69 0.02 0.02) = 0.013% HA LYS+ 117 - HN ASP- 28 22.34 +/- 6.45 0.522% * 1.7262% (0.92 0.02 0.02) = 0.011% HA2 GLY 92 - HN ASP- 28 15.86 +/- 3.89 0.947% * 0.7018% (0.37 0.02 0.02) = 0.008% HD3 PRO 116 - HN ASP- 28 19.72 +/- 6.09 1.046% * 0.4163% (0.22 0.02 0.02) = 0.005% HD3 PRO 86 - HN ASP- 28 14.68 +/- 3.11 0.949% * 0.3275% (0.17 0.02 0.02) = 0.004% HA GLU- 45 - HN ASP- 28 17.83 +/- 0.95 0.485% * 0.6378% (0.34 0.02 0.02) = 0.004% HB3 SER 77 - HN ASP- 28 26.22 +/- 1.26 0.147% * 1.1342% (0.61 0.02 0.02) = 0.002% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 827 (3.75, 8.29, 117.49 ppm): 2 chemical-shift based assignments, quality = 0.947, support = 0.02, residual support = 0.02: HD3 PRO 104 - HN ASP- 28 15.57 +/- 3.64 48.197% * 52.6641% (1.00 0.02 0.02) = 50.863% kept HA LEU 43 - HN ASP- 28 15.15 +/- 0.59 51.803% * 47.3359% (0.90 0.02 0.02) = 49.137% kept Distance limit 3.98 A violated in 20 structures by 9.06 A, eliminated. Peak unassigned. Peak 828 (2.11, 8.29, 117.49 ppm): 13 chemical-shift based assignments, quality = 0.341, support = 3.69, residual support = 41.7: * O HB2 ASP- 28 - HN ASP- 28 3.52 +/- 0.35 73.506% * 94.3423% (0.34 10.0 3.70 41.82) = 99.759% kept HG2 PRO 112 - HN ASP- 28 15.03 +/- 5.25 3.518% * 3.7054% (0.86 1.0 0.31 0.02) = 0.188% kept HB VAL 105 - HN ASP- 28 15.42 +/- 3.60 4.443% * 0.2310% (0.83 1.0 0.02 0.02) = 0.015% HB VAL 87 - HN ASP- 28 14.77 +/- 4.58 3.378% * 0.2741% (0.99 1.0 0.02 0.02) = 0.013% HB2 GLU- 56 - HN ASP- 28 15.06 +/- 2.56 1.496% * 0.2711% (0.98 1.0 0.02 0.02) = 0.006% HB VAL 125 - HN ASP- 28 24.86 +/- 9.37 5.056% * 0.0769% (0.28 1.0 0.02 0.02) = 0.006% HB VAL 65 - HN ASP- 28 14.71 +/- 2.57 1.603% * 0.1678% (0.61 1.0 0.02 0.02) = 0.004% HB3 LEU 43 - HN ASP- 28 16.13 +/- 0.59 0.821% * 0.2669% (0.96 1.0 0.02 0.02) = 0.003% HB2 LYS+ 110 - HN ASP- 28 16.13 +/- 4.29 3.228% * 0.0616% (0.22 1.0 0.02 0.02) = 0.003% HB3 GLU- 75 - HN ASP- 28 22.05 +/- 1.75 0.325% * 0.2619% (0.95 1.0 0.02 0.02) = 0.001% HD3 LYS+ 110 - HN ASP- 28 17.34 +/- 4.04 1.662% * 0.0484% (0.17 1.0 0.02 0.02) = 0.001% HG2 GLU- 45 - HN ASP- 28 20.21 +/- 1.00 0.436% * 0.1789% (0.65 1.0 0.02 0.02) = 0.001% HB2 MET 118 - HN ASP- 28 23.42 +/- 5.85 0.527% * 0.1137% (0.41 1.0 0.02 0.02) = 0.001% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 829 (2.37, 8.29, 117.49 ppm): 7 chemical-shift based assignments, quality = 0.412, support = 3.83, residual support = 41.7: * O HB3 ASP- 28 - HN ASP- 28 3.26 +/- 0.48 87.722% * 92.1353% (0.41 10.0 3.84 41.82) = 99.699% kept HB3 GLU- 50 - HN ASP- 28 10.92 +/- 2.23 2.917% * 4.7347% (0.92 1.0 0.46 0.02) = 0.170% kept HG2 PRO 112 - HN ASP- 28 15.03 +/- 5.25 3.751% * 2.6213% (0.75 1.0 0.31 0.02) = 0.121% kept HG3 GLU- 50 - HN ASP- 28 11.70 +/- 2.42 3.142% * 0.1795% (0.80 1.0 0.02 0.02) = 0.007% HB2 GLU- 64 - HN ASP- 28 18.47 +/- 2.70 0.681% * 0.1450% (0.65 1.0 0.02 0.02) = 0.001% HG3 GLU- 56 - HN ASP- 28 14.42 +/- 2.61 1.424% * 0.0392% (0.17 1.0 0.02 0.02) = 0.001% HB2 LYS+ 78 - HN ASP- 28 22.15 +/- 1.61 0.364% * 0.1450% (0.65 1.0 0.02 0.02) = 0.001% Distance limit 3.74 A violated in 0 structures by 0.01 A, kept. Peak 830 (5.97, 8.29, 117.49 ppm): 1 chemical-shift based assignment, quality = 0.486, support = 3.7, residual support = 41.8: * O HA ASP- 28 - HN ASP- 28 2.89 +/- 0.02 100.000% *100.0000% (0.49 10.0 3.70 41.82) = 100.000% kept Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 831 (3.66, 8.29, 117.49 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 832 (2.65, 7.66, 117.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 833 (-0.75, 7.66, 117.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 834 (1.41, 7.75, 117.09 ppm): 13 chemical-shift based assignments, quality = 0.958, support = 2.97, residual support = 7.82: * O QB ALA 37 - HN ALA 37 2.21 +/- 0.21 78.193% * 91.3444% (0.96 10.0 2.98 7.82) = 99.283% kept QG2 THR 38 - HN ALA 37 5.47 +/- 0.38 6.316% * 7.9849% (0.72 1.0 2.32 7.81) = 0.701% kept QB ALA 93 - HN ALA 37 11.89 +/- 4.54 10.780% * 0.0758% (0.80 1.0 0.02 0.02) = 0.011% QB ALA 91 - HN ALA 37 12.74 +/- 4.23 2.845% * 0.0758% (0.80 1.0 0.02 0.02) = 0.003% HD3 LYS+ 44 - HN ALA 37 15.16 +/- 1.11 0.273% * 0.0849% (0.89 1.0 0.02 0.02) = 0.000% HG LEU 67 - HN ALA 37 15.03 +/- 1.08 0.264% * 0.0791% (0.83 1.0 0.02 0.02) = 0.000% HG LEU 90 - HN ALA 37 15.65 +/- 5.18 0.507% * 0.0263% (0.28 1.0 0.02 0.02) = 0.000% HG3 LYS+ 55 - HN ALA 37 22.71 +/- 3.15 0.178% * 0.0536% (0.56 1.0 0.02 0.02) = 0.000% HG3 LYS+ 113 - HN ALA 37 26.70 +/- 8.89 0.173% * 0.0461% (0.48 1.0 0.02 0.02) = 0.000% HD3 LYS+ 113 - HN ALA 37 27.01 +/- 8.58 0.136% * 0.0574% (0.60 1.0 0.02 0.02) = 0.000% HG13 ILE 100 - HN ALA 37 22.35 +/- 2.36 0.096% * 0.0758% (0.80 1.0 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN ALA 37 18.41 +/- 1.04 0.154% * 0.0424% (0.45 1.0 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN ALA 37 22.28 +/- 1.44 0.085% * 0.0536% (0.56 1.0 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 835 (7.76, 7.75, 117.09 ppm): 1 diagonal assignment: * HN ALA 37 - HN ALA 37 (0.94) kept Peak 836 (4.37, 7.75, 117.09 ppm): 10 chemical-shift based assignments, quality = 0.892, support = 2.89, residual support = 7.82: * O HA ALA 37 - HN ALA 37 2.84 +/- 0.15 94.161% * 99.3066% (0.89 10.0 2.89 7.82) = 99.996% kept HA ALA 91 - HN ALA 37 16.18 +/- 4.74 2.145% * 0.0716% (0.64 1.0 0.02 0.02) = 0.002% HA SER 88 - HN ALA 37 17.23 +/- 4.20 1.272% * 0.0583% (0.52 1.0 0.02 0.02) = 0.001% HA TRP 51 - HN ALA 37 17.79 +/- 1.18 0.406% * 0.1085% (0.98 1.0 0.02 0.02) = 0.000% HB THR 61 - HN ALA 37 19.95 +/- 2.34 0.302% * 0.1085% (0.98 1.0 0.02 0.02) = 0.000% HA LYS+ 60 - HN ALA 37 23.08 +/- 2.10 0.194% * 0.1069% (0.96 1.0 0.02 0.02) = 0.000% HA THR 95 - HN ALA 37 13.85 +/- 2.09 0.986% * 0.0194% (0.17 1.0 0.02 0.02) = 0.000% HA SER 27 - HN ALA 37 23.95 +/- 1.25 0.164% * 0.0961% (0.86 1.0 0.02 0.02) = 0.000% HA2 GLY 26 - HN ALA 37 24.48 +/- 1.37 0.151% * 0.1022% (0.92 1.0 0.02 0.02) = 0.000% HA ASN 57 - HN ALA 37 23.32 +/- 4.02 0.219% * 0.0219% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 837 (2.52, 7.75, 117.09 ppm): 4 chemical-shift based assignments, quality = 0.986, support = 4.34, residual support = 25.9: * HB2 ASP- 36 - HN ALA 37 3.72 +/- 0.28 94.890% * 99.2753% (0.99 4.34 25.94) = 99.991% kept HG2 PRO 112 - HN ALA 37 25.16 +/- 7.88 4.087% * 0.1460% (0.31 0.02 0.02) = 0.006% HB2 ASP- 115 - HN ALA 37 28.19 +/- 9.64 0.601% * 0.2801% (0.60 0.02 0.02) = 0.002% HB3 PRO 59 - HN ALA 37 23.51 +/- 2.37 0.421% * 0.2987% (0.64 0.02 0.02) = 0.001% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 838 (8.88, 7.75, 117.09 ppm): 3 chemical-shift based assignments, quality = 0.995, support = 5.57, residual support = 25.9: * T HN ASP- 36 - HN ALA 37 2.80 +/- 0.21 99.469% * 99.9225% (1.00 10.00 5.57 25.94) = 100.000% kept HN ILE 68 - HN ALA 37 18.12 +/- 0.62 0.385% * 0.0526% (0.52 1.00 0.02 0.02) = 0.000% HN GLN 102 - HN ALA 37 25.47 +/- 1.50 0.146% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 839 (2.63, 7.75, 117.09 ppm): 6 chemical-shift based assignments, quality = 0.368, support = 3.03, residual support = 24.4: * HB3 ASP- 36 - HN ALA 37 3.56 +/- 0.45 77.432% * 77.9031% (0.37 3.15 25.94) = 94.217% kept HB2 PHE 34 - HN ALA 37 6.07 +/- 0.67 19.228% * 19.1350% (0.28 1.04 0.02) = 5.747% kept HB3 ASP- 82 - HN ALA 37 13.42 +/- 1.55 1.847% * 0.6419% (0.48 0.02 0.02) = 0.019% HE3 LYS+ 20 - HN ALA 37 17.95 +/- 1.72 0.746% * 0.9576% (0.72 0.02 0.02) = 0.011% HB2 ASP- 25 - HN ALA 37 25.07 +/- 1.76 0.246% * 1.1015% (0.83 0.02 0.02) = 0.004% HG2 MET 118 - HN ALA 37 28.51 +/-10.42 0.502% * 0.2610% (0.20 0.02 0.02) = 0.002% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 840 (1.95, 7.75, 117.09 ppm): 14 chemical-shift based assignments, quality = 0.96, support = 2.71, residual support = 8.12: * HB2 PRO 35 - HN ALA 37 3.45 +/- 0.66 88.366% * 94.1426% (0.96 2.71 8.13) = 99.937% kept HB3 LYS+ 55 - HN ALA 37 22.25 +/- 3.00 1.277% * 0.7050% (0.98 0.02 0.02) = 0.011% HG3 PRO 116 - HN ALA 37 25.48 +/- 9.56 1.038% * 0.6640% (0.92 0.02 0.02) = 0.008% HB2 GLU- 75 - HN ALA 37 16.82 +/- 1.28 1.020% * 0.6239% (0.86 0.02 0.02) = 0.008% HB2 PRO 116 - HN ALA 37 25.76 +/-10.38 1.543% * 0.4072% (0.56 0.02 0.02) = 0.008% HG3 PRO 31 - HN ALA 37 19.26 +/- 0.60 0.656% * 0.7129% (0.99 0.02 0.02) = 0.006% HB2 GLU- 10 - HN ALA 37 20.81 +/- 4.04 0.936% * 0.4072% (0.56 0.02 0.02) = 0.005% HB VAL 13 - HN ALA 37 21.30 +/- 3.49 0.573% * 0.6451% (0.89 0.02 0.02) = 0.004% HG2 PRO 112 - HN ALA 37 25.16 +/- 7.88 1.136% * 0.2846% (0.39 0.02 0.02) = 0.004% HB3 GLU- 109 - HN ALA 37 28.80 +/- 6.70 0.462% * 0.5760% (0.80 0.02 0.02) = 0.003% HB ILE 29 - HN ALA 37 16.18 +/- 0.71 1.130% * 0.1794% (0.25 0.02 0.02) = 0.002% HB3 GLU- 56 - HN ALA 37 24.10 +/- 4.74 1.215% * 0.1601% (0.22 0.02 0.02) = 0.002% HB VAL 73 - HN ALA 37 21.30 +/- 0.83 0.456% * 0.2700% (0.37 0.02 0.02) = 0.001% HG3 PRO 104 - HN ALA 37 30.34 +/- 4.23 0.192% * 0.2220% (0.31 0.02 0.02) = 0.001% Distance limit 4.29 A violated in 0 structures by 0.01 A, kept. Peak 841 (4.01, 7.75, 117.09 ppm): 4 chemical-shift based assignments, quality = 0.986, support = 1.47, residual support = 7.79: HA THR 38 - HN ALA 37 4.91 +/- 0.24 83.138% * 97.2440% (0.99 1.48 7.81) = 99.829% kept HB THR 95 - HN ALA 37 11.72 +/- 1.67 7.630% * 1.1924% (0.89 0.02 0.02) = 0.112% kept HA1 GLY 92 - HN ALA 37 15.87 +/- 4.16 7.909% * 0.4104% (0.31 0.02 0.02) = 0.040% HA VAL 13 - HN ALA 37 21.20 +/- 2.87 1.324% * 1.1533% (0.86 0.02 0.02) = 0.019% Distance limit 5.16 A violated in 0 structures by 0.01 A, kept. Peak 842 (8.25, 8.25, 116.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 843 (4.30, 8.25, 116.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 844 (8.05, 8.04, 116.98 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 845 (3.19, 8.04, 116.98 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 846 (8.10, 8.11, 116.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 847 (4.18, 8.11, 116.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 848 (4.41, 8.11, 116.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 849 (4.92, 8.11, 116.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 850 (4.74, 8.11, 116.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 851 (9.07, 9.07, 116.60 ppm): 1 diagonal assignment: * HN GLU- 54 - HN GLU- 54 (0.95) kept Peak 852 (4.23, 9.07, 116.60 ppm): 16 chemical-shift based assignments, quality = 0.946, support = 4.7, residual support = 27.3: * O HA GLU- 54 - HN GLU- 54 2.80 +/- 0.07 81.281% * 99.0912% (0.95 10.0 4.70 27.29) = 99.985% kept HA PRO 59 - HN GLU- 54 10.21 +/- 1.94 2.357% * 0.0785% (0.75 1.0 0.02 0.02) = 0.002% HA ASN 119 - HN GLU- 54 19.83 +/- 8.44 4.314% * 0.0422% (0.40 1.0 0.02 0.02) = 0.002% HA SER 49 - HN GLU- 54 10.48 +/- 0.90 1.690% * 0.1006% (0.96 1.0 0.02 0.02) = 0.002% HA GLU- 10 - HN GLU- 54 17.34 +/- 4.81 1.663% * 0.0991% (0.95 1.0 0.02 0.02) = 0.002% HA LYS+ 108 - HN GLU- 54 15.81 +/- 4.66 1.294% * 0.0991% (0.95 1.0 0.02 0.02) = 0.002% HA GLU- 109 - HN GLU- 54 15.02 +/- 4.35 1.394% * 0.0891% (0.85 1.0 0.02 0.02) = 0.002% HA GLU- 107 - HN GLU- 54 15.70 +/- 5.28 2.452% * 0.0422% (0.40 1.0 0.02 0.02) = 0.001% HB3 SER 49 - HN GLU- 54 12.44 +/- 0.63 0.959% * 0.0456% (0.44 1.0 0.02 0.02) = 0.001% HA ALA 11 - HN GLU- 54 16.49 +/- 4.14 0.766% * 0.0540% (0.52 1.0 0.02 0.02) = 0.001% HA GLU- 12 - HN GLU- 54 16.29 +/- 3.47 0.638% * 0.0581% (0.55 1.0 0.02 0.02) = 0.000% HA ALA 42 - HN GLU- 54 18.98 +/- 1.23 0.283% * 0.1024% (0.98 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HN GLU- 54 15.65 +/- 2.23 0.557% * 0.0158% (0.15 1.0 0.02 0.02) = 0.000% HA ASN 76 - HN GLU- 54 24.53 +/- 1.65 0.128% * 0.0460% (0.44 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HN GLU- 54 24.94 +/- 2.08 0.125% * 0.0180% (0.17 1.0 0.02 0.02) = 0.000% HA ASP- 82 - HN GLU- 54 26.59 +/- 1.66 0.100% * 0.0180% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 853 (7.81, 9.07, 116.60 ppm): 5 chemical-shift based assignments, quality = 0.972, support = 3.93, residual support = 14.8: * T HN LYS+ 55 - HN GLU- 54 2.53 +/- 0.37 98.263% * 99.8185% (0.97 10.00 3.93 14.79) = 99.999% kept HN LYS+ 63 - HN GLU- 54 15.22 +/- 2.76 0.812% * 0.0570% (0.55 1.00 0.02 0.02) = 0.000% HN ALA 93 - HN GLU- 54 22.26 +/- 3.05 0.243% * 0.0770% (0.75 1.00 0.02 0.02) = 0.000% HN THR 46 - HN GLU- 54 15.45 +/- 1.03 0.496% * 0.0224% (0.22 1.00 0.02 0.02) = 0.000% HN VAL 87 - HN GLU- 54 22.66 +/- 3.20 0.186% * 0.0251% (0.24 1.00 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 854 (2.22, 9.07, 116.60 ppm): 14 chemical-shift based assignments, quality = 0.888, support = 3.82, residual support = 11.7: * HB2 PRO 52 - HN GLU- 54 4.12 +/- 0.41 42.115% * 70.6996% (0.88 4.28 13.48) = 86.916% kept HA1 GLY 58 - HN GLU- 54 6.58 +/- 1.99 19.506% * 13.3177% (0.95 0.75 0.02) = 7.583% kept HG2 PRO 112 - HN GLU- 54 13.69 +/- 6.73 13.810% * 13.2152% (0.98 0.72 0.02) = 5.327% kept HG3 MET 126 - HN GLU- 54 26.05 +/-11.22 4.837% * 0.3301% (0.88 0.02 0.02) = 0.047% HG3 GLN 102 - HN GLU- 54 14.51 +/- 3.88 3.903% * 0.3552% (0.95 0.02 0.02) = 0.040% HB2 GLU- 50 - HN GLU- 54 11.21 +/- 0.47 2.092% * 0.3672% (0.98 0.02 0.02) = 0.022% HG2 MET 126 - HN GLU- 54 25.71 +/-11.17 6.111% * 0.1023% (0.27 0.02 0.02) = 0.018% HG3 GLN 16 - HN GLU- 54 12.59 +/- 3.49 2.752% * 0.1513% (0.40 0.02 0.02) = 0.012% HG3 GLU- 109 - HN GLU- 54 16.57 +/- 4.23 1.111% * 0.3301% (0.88 0.02 0.02) = 0.011% HG3 MET 97 - HN GLU- 54 16.72 +/- 1.71 0.710% * 0.3552% (0.95 0.02 0.02) = 0.007% HG3 GLU- 18 - HN GLU- 54 18.62 +/- 2.12 0.525% * 0.3672% (0.98 0.02 0.02) = 0.006% HG3 GLU- 10 - HN GLU- 54 18.24 +/- 4.67 1.098% * 0.1381% (0.37 0.02 0.02) = 0.004% HB3 GLU- 45 - HN GLU- 54 16.99 +/- 1.04 0.621% * 0.1791% (0.48 0.02 0.02) = 0.003% HB3 ASN 15 - HN GLU- 54 16.40 +/- 2.40 0.809% * 0.0918% (0.24 0.02 0.02) = 0.002% Distance limit 3.91 A violated in 0 structures by 0.08 A, kept. Peak 855 (2.05, 9.07, 116.60 ppm): 14 chemical-shift based assignments, quality = 0.278, support = 4.03, residual support = 26.9: * O HB3 GLU- 54 - HN GLU- 54 2.93 +/- 0.50 76.449% * 90.1380% (0.27 10.0 4.07 27.29) = 98.704% kept HG2 PRO 112 - HN GLU- 54 13.69 +/- 6.73 11.005% * 8.0823% (0.68 1.0 0.72 0.02) = 1.274% kept HB3 LYS+ 110 - HN GLU- 54 15.75 +/- 4.99 2.282% * 0.1966% (0.59 1.0 0.02 0.02) = 0.006% HB2 GLU- 45 - HN GLU- 54 16.57 +/- 1.07 0.523% * 0.3213% (0.97 1.0 0.02 0.02) = 0.002% HB ILE 101 - HN GLU- 54 13.86 +/- 2.49 1.240% * 0.1333% (0.40 1.0 0.02 0.02) = 0.002% HB VAL 62 - HN GLU- 54 15.51 +/- 3.07 0.821% * 0.1706% (0.52 1.0 0.02 0.02) = 0.002% HB3 LYS+ 120 - HN GLU- 54 21.08 +/- 8.07 1.174% * 0.0808% (0.24 1.0 0.02 0.02) = 0.001% HG3 GLU- 64 - HN GLU- 54 14.42 +/- 2.53 0.935% * 0.1001% (0.30 1.0 0.02 0.02) = 0.001% HG2 GLN 16 - HN GLU- 54 13.08 +/- 3.44 1.794% * 0.0500% (0.15 1.0 0.02 0.02) = 0.001% HG3 PRO 86 - HN GLU- 54 22.66 +/- 3.32 0.279% * 0.3067% (0.93 1.0 0.02 0.02) = 0.001% HB3 GLU- 10 - HN GLU- 54 17.45 +/- 4.59 1.127% * 0.0642% (0.19 1.0 0.02 0.02) = 0.001% HB3 GLU- 64 - HN GLU- 54 13.58 +/- 2.29 1.058% * 0.0642% (0.19 1.0 0.02 0.02) = 0.001% HB3 PRO 31 - HN GLU- 54 14.48 +/- 2.61 1.131% * 0.0500% (0.15 1.0 0.02 0.02) = 0.001% HB3 GLU- 75 - HN GLU- 54 25.53 +/- 2.26 0.183% * 0.2419% (0.73 1.0 0.02 0.02) = 0.001% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 856 (1.91, 9.07, 116.60 ppm): 13 chemical-shift based assignments, quality = 0.897, support = 5.14, residual support = 47.1: * HB3 ARG+ 53 - HN GLU- 54 3.58 +/- 0.31 56.427% * 93.3991% (0.90 5.19 47.65) = 98.837% kept HG2 PRO 112 - HN GLU- 54 13.69 +/- 6.73 13.476% * 4.0299% (0.28 0.72 0.02) = 1.019% kept HB2 PRO 112 - HN GLU- 54 14.41 +/- 6.77 5.605% * 0.3892% (0.98 0.02 0.02) = 0.041% HB2 LEU 23 - HN GLU- 54 8.37 +/- 1.86 7.858% * 0.2677% (0.67 0.02 0.02) = 0.039% HB3 GLN 102 - HN GLU- 54 13.97 +/- 3.69 2.237% * 0.3888% (0.98 0.02 0.02) = 0.016% HB3 CYS 123 - HN GLU- 54 20.75 +/- 9.29 2.128% * 0.3121% (0.78 0.02 0.02) = 0.012% HB ILE 29 - HN GLU- 54 10.87 +/- 1.40 3.326% * 0.1897% (0.48 0.02 0.02) = 0.012% HB3 GLN 16 - HN GLU- 54 12.99 +/- 3.06 1.848% * 0.2206% (0.55 0.02 0.02) = 0.008% HD3 LYS+ 63 - HN GLU- 54 18.09 +/- 3.54 0.784% * 0.3597% (0.90 0.02 0.02) = 0.005% HB2 PRO 116 - HN GLU- 54 17.83 +/- 7.55 2.189% * 0.0771% (0.19 0.02 0.02) = 0.003% HG2 GLU- 18 - HN GLU- 54 17.82 +/- 2.03 0.660% * 0.2206% (0.55 0.02 0.02) = 0.003% HB2 GLU- 10 - HN GLU- 54 17.49 +/- 5.00 1.864% * 0.0771% (0.19 0.02 0.02) = 0.003% HG3 LYS+ 120 - HN GLU- 54 21.32 +/- 8.70 1.599% * 0.0682% (0.17 0.02 0.02) = 0.002% Distance limit 3.93 A violated in 0 structures by 0.01 A, kept. Peak 857 (4.12, 9.07, 116.60 ppm): 9 chemical-shift based assignments, quality = 0.712, support = 5.12, residual support = 47.6: * O HA ARG+ 53 - HN GLU- 54 3.52 +/- 0.06 86.134% * 99.3987% (0.71 10.0 5.12 47.65) = 99.988% kept HB3 SER 49 - HN GLU- 54 12.44 +/- 0.63 2.003% * 0.1223% (0.88 1.0 0.02 0.02) = 0.003% HA LYS+ 110 - HN GLU- 54 15.90 +/- 5.05 3.551% * 0.0614% (0.44 1.0 0.02 0.02) = 0.003% HA THR 46 - HN GLU- 54 14.15 +/- 0.95 1.436% * 0.1295% (0.93 1.0 0.02 0.02) = 0.002% HA LYS+ 63 - HN GLU- 54 16.72 +/- 3.30 2.081% * 0.0830% (0.59 1.0 0.02 0.02) = 0.002% HA THR 24 - HN GLU- 54 10.93 +/- 2.01 3.872% * 0.0381% (0.27 1.0 0.02 0.02) = 0.002% HA ALA 70 - HN GLU- 54 23.99 +/- 1.89 0.293% * 0.0886% (0.63 1.0 0.02 0.02) = 0.000% HA2 GLY 71 - HN GLU- 54 24.54 +/- 1.84 0.272% * 0.0514% (0.37 1.0 0.02 0.02) = 0.000% HB2 SER 88 - HN GLU- 54 23.34 +/- 3.00 0.359% * 0.0271% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 858 (8.43, 9.07, 116.60 ppm): 4 chemical-shift based assignments, quality = 0.977, support = 6.67, residual support = 47.6: * T HN ARG+ 53 - HN GLU- 54 2.53 +/- 0.21 92.681% * 98.9013% (0.98 10.00 6.67 47.65) = 99.940% kept T HN CYS 123 - HN GLU- 54 19.29 +/- 9.02 5.465% * 0.9824% (0.97 10.00 0.02 0.02) = 0.059% HN LYS+ 117 - HN GLU- 54 17.69 +/- 7.99 1.663% * 0.0641% (0.63 1.00 0.02 0.02) = 0.001% HN LEU 74 - HN GLU- 54 20.97 +/- 1.58 0.190% * 0.0521% (0.52 1.00 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 859 (1.78, 9.07, 116.60 ppm): 10 chemical-shift based assignments, quality = 0.941, support = 6.27, residual support = 47.3: * HG3 ARG+ 53 - HN GLU- 54 2.74 +/- 0.81 75.256% * 94.1645% (0.95 6.32 47.65) = 99.192% kept HD3 PRO 59 - HN GLU- 54 8.72 +/- 2.11 13.860% * 4.0289% (0.40 0.63 0.02) = 0.782% kept HB3 LYS+ 108 - HN GLU- 54 15.52 +/- 4.93 5.522% * 0.1385% (0.44 0.02 0.02) = 0.011% HG2 PRO 31 - HN GLU- 54 13.24 +/- 3.02 1.571% * 0.2581% (0.82 0.02 0.02) = 0.006% HG3 LYS+ 63 - HN GLU- 54 16.93 +/- 3.59 0.893% * 0.2680% (0.85 0.02 0.02) = 0.003% HB3 GLU- 18 - HN GLU- 54 18.54 +/- 2.12 0.409% * 0.3029% (0.96 0.02 0.02) = 0.002% HB3 LYS+ 63 - HN GLU- 54 15.95 +/- 3.07 0.847% * 0.1385% (0.44 0.02 0.02) = 0.002% HB2 LEU 17 - HN GLU- 54 13.39 +/- 2.31 1.286% * 0.0859% (0.27 0.02 0.02) = 0.002% HB2 ARG+ 84 - HN GLU- 54 23.00 +/- 2.15 0.195% * 0.3083% (0.98 0.02 0.02) = 0.001% HG2 ARG+ 84 - HN GLU- 54 24.52 +/- 1.73 0.160% * 0.3063% (0.97 0.02 0.02) = 0.001% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 860 (4.02, 7.87, 116.41 ppm): 5 chemical-shift based assignments, quality = 0.686, support = 4.31, residual support = 25.7: * O HA THR 38 - HN THR 38 2.92 +/- 0.03 87.220% * 99.7226% (0.69 10.0 4.31 25.73) = 99.993% kept HB3 SER 85 - HN THR 38 13.47 +/- 2.96 7.225% * 0.0404% (0.28 1.0 0.02 0.02) = 0.003% HB THR 95 - HN THR 38 9.67 +/- 1.93 4.022% * 0.0707% (0.49 1.0 0.02 0.02) = 0.003% HA VAL 13 - HN THR 38 21.00 +/- 2.45 0.275% * 0.1423% (0.98 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN THR 38 12.67 +/- 1.78 1.258% * 0.0240% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 861 (7.86, 7.87, 116.41 ppm): 1 diagonal assignment: * HN THR 38 - HN THR 38 (0.76) kept Peak 862 (1.41, 7.87, 116.41 ppm): 14 chemical-shift based assignments, quality = 0.814, support = 2.93, residual support = 15.4: * QB ALA 37 - HN THR 38 3.43 +/- 0.32 44.120% * 51.5649% (1.00 2.37 7.81) = 57.273% kept QG2 THR 38 - HN THR 38 3.63 +/- 0.24 37.188% * 45.4702% (0.57 3.69 25.73) = 42.569% kept QB ALA 93 - HN THR 38 11.13 +/- 4.26 10.463% * 0.4014% (0.92 0.02 0.02) = 0.106% kept QB ALA 91 - HN THR 38 12.64 +/- 3.76 3.121% * 0.2813% (0.65 0.02 0.02) = 0.022% HG LEU 67 - HN THR 38 12.50 +/- 1.02 0.963% * 0.4113% (0.94 0.02 0.02) = 0.010% HD3 LYS+ 44 - HN THR 38 13.02 +/- 1.12 0.841% * 0.3323% (0.76 0.02 0.02) = 0.007% HD3 LYS+ 20 - HN THR 38 16.47 +/- 1.03 0.419% * 0.2637% (0.61 0.02 0.02) = 0.003% HG13 ILE 100 - HN THR 38 19.97 +/- 2.41 0.244% * 0.4014% (0.92 0.02 0.02) = 0.002% HG LEU 90 - HN THR 38 15.48 +/- 4.81 1.032% * 0.0761% (0.17 0.02 0.02) = 0.002% HD3 LYS+ 113 - HN THR 38 25.60 +/- 8.18 0.330% * 0.1949% (0.45 0.02 0.02) = 0.002% HG3 LYS+ 113 - HN THR 38 25.29 +/- 8.49 0.431% * 0.1483% (0.34 0.02 0.02) = 0.002% HG3 LYS+ 55 - HN THR 38 21.20 +/- 3.23 0.323% * 0.1787% (0.41 0.02 0.02) = 0.001% HG3 ARG+ 22 - HN THR 38 20.04 +/- 1.35 0.241% * 0.1787% (0.41 0.02 0.02) = 0.001% HG13 ILE 68 - HN THR 38 18.58 +/- 0.90 0.285% * 0.0968% (0.22 0.02 0.02) = 0.001% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 863 (6.61, 7.87, 116.41 ppm): 1 chemical-shift based assignment, quality = 0.135, support = 0.02, residual support = 0.02: HE21 GLN 102 - HN THR 38 24.51 +/- 2.95 100.000% *100.0000% (0.14 0.02 0.02) = 100.000% kept Distance limit 4.23 A violated in 20 structures by 20.28 A, eliminated. Peak unassigned. Peak 864 (0.90, 7.87, 116.41 ppm): 10 chemical-shift based assignments, quality = 0.627, support = 2.23, residual support = 5.54: * QG1 VAL 80 - HN THR 38 4.12 +/- 0.60 41.148% * 40.3512% (0.73 2.19 5.82) = 55.706% kept QG2 VAL 80 - HN THR 38 4.13 +/- 0.88 42.184% * 27.8164% (0.45 2.44 5.82) = 39.368% kept QG2 VAL 40 - HN THR 38 8.39 +/- 0.40 4.831% * 29.3157% (0.98 1.18 0.16) = 4.752% kept QG2 VAL 87 - HN THR 38 13.79 +/- 2.46 3.276% * 0.4983% (0.98 0.02 0.02) = 0.055% QD1 LEU 67 - HN THR 38 10.87 +/- 0.88 2.409% * 0.5073% (1.00 0.02 0.02) = 0.041% HG3 LYS+ 117 - HN THR 38 23.91 +/- 9.90 2.163% * 0.4983% (0.98 0.02 0.02) = 0.036% QG1 VAL 47 - HN THR 38 11.81 +/- 0.74 1.759% * 0.5073% (1.00 0.02 0.02) = 0.030% HG3 LYS+ 110 - HN THR 38 26.10 +/- 7.58 0.948% * 0.1734% (0.34 0.02 0.02) = 0.006% QG2 VAL 125 - HN THR 38 25.49 +/- 9.83 0.784% * 0.1908% (0.37 0.02 0.02) = 0.005% HG12 ILE 68 - HN THR 38 18.23 +/- 0.75 0.497% * 0.1413% (0.28 0.02 0.02) = 0.002% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 865 (4.37, 7.87, 116.41 ppm): 11 chemical-shift based assignments, quality = 0.945, support = 2.37, residual support = 7.8: * O HA ALA 37 - HN THR 38 3.06 +/- 0.42 92.390% * 99.2983% (0.94 10.0 2.37 7.81) = 99.995% kept HA ALA 91 - HN THR 38 16.20 +/- 4.09 1.454% * 0.0762% (0.73 1.0 0.02 0.02) = 0.001% HA SER 88 - HN THR 38 16.65 +/- 3.83 1.528% * 0.0637% (0.61 1.0 0.02 0.02) = 0.001% HA TRP 51 - HN THR 38 16.25 +/- 1.21 0.761% * 0.1047% (1.00 1.0 0.02 0.02) = 0.001% HB THR 61 - HN THR 38 18.42 +/- 2.11 0.526% * 0.0993% (0.94 1.0 0.02 0.02) = 0.001% HA THR 95 - HN THR 38 11.88 +/- 2.31 1.934% * 0.0234% (0.22 1.0 0.02 0.02) = 0.000% HA LYS+ 60 - HN THR 38 21.56 +/- 1.61 0.314% * 0.1040% (0.99 1.0 0.02 0.02) = 0.000% HA SER 27 - HN THR 38 22.07 +/- 1.35 0.283% * 0.0969% (0.92 1.0 0.02 0.02) = 0.000% HA2 GLY 26 - HN THR 38 22.78 +/- 1.48 0.254% * 0.0911% (0.87 1.0 0.02 0.02) = 0.000% HA ASN 57 - HN THR 38 21.75 +/- 3.98 0.407% * 0.0262% (0.25 1.0 0.02 0.02) = 0.000% HA PRO 104 - HN THR 38 27.92 +/- 3.27 0.149% * 0.0162% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 866 (8.57, 7.87, 116.41 ppm): 4 chemical-shift based assignments, quality = 0.836, support = 3.55, residual support = 22.6: * T HN THR 39 - HN THR 38 4.53 +/- 0.08 65.499% * 88.8041% (0.83 10.00 3.62 23.57) = 94.625% kept HN VAL 80 - HN THR 38 6.08 +/- 0.72 29.837% * 11.0668% (0.87 1.00 2.40 5.82) = 5.372% kept HN LYS+ 20 - HN THR 38 12.15 +/- 1.02 3.748% * 0.0265% (0.25 1.00 0.02 0.02) = 0.002% HN VAL 73 - HN THR 38 18.97 +/- 0.83 0.916% * 0.1026% (0.96 1.00 0.02 0.02) = 0.002% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 867 (2.25, 7.87, 116.41 ppm): 15 chemical-shift based assignments, quality = 0.452, support = 1.54, residual support = 5.7: * HB VAL 80 - HN THR 38 6.24 +/- 0.71 41.888% * 81.1116% (0.45 1.57 5.82) = 97.915% kept HB3 GLU- 45 - HN THR 38 10.14 +/- 0.96 11.003% * 1.7561% (0.76 0.02 0.02) = 0.557% kept HG2 PRO 112 - HN THR 38 23.63 +/- 7.31 5.371% * 2.2752% (0.99 0.02 0.02) = 0.352% kept HB3 ASN 15 - HN THR 38 15.96 +/- 2.31 3.330% * 2.2176% (0.96 0.02 0.02) = 0.213% kept HG3 GLN 16 - HN THR 38 15.62 +/- 2.33 3.704% * 1.9193% (0.83 0.02 0.02) = 0.205% kept HG3 GLU- 18 - HN THR 38 9.58 +/- 1.38 14.047% * 0.4024% (0.17 0.02 0.02) = 0.163% kept HG3 GLU- 10 - HN THR 38 21.06 +/- 3.98 2.578% * 1.9932% (0.87 0.02 0.02) = 0.148% kept HB3 PRO 112 - HN THR 38 24.04 +/- 7.67 5.945% * 0.6258% (0.27 0.02 0.02) = 0.107% kept HB3 LYS+ 117 - HN THR 38 24.68 +/- 9.89 4.011% * 0.8624% (0.37 0.02 0.02) = 0.100% HG3 GLU- 75 - HN THR 38 15.61 +/- 1.62 3.521% * 0.8624% (0.37 0.02 0.02) = 0.088% HG3 GLU- 54 - HN THR 38 23.90 +/- 2.81 0.922% * 1.8400% (0.80 0.02 0.02) = 0.049% HG3 GLU- 107 - HN THR 38 27.10 +/- 4.84 0.723% * 1.9932% (0.87 0.02 0.02) = 0.042% HB2 PRO 52 - HN THR 38 20.11 +/- 1.48 1.315% * 0.7838% (0.34 0.02 0.02) = 0.030% HG3 GLU- 109 - HN THR 38 27.15 +/- 5.97 0.963% * 0.7838% (0.34 0.02 0.02) = 0.022% HG3 GLN 102 - HN THR 38 25.11 +/- 1.73 0.682% * 0.5730% (0.25 0.02 0.02) = 0.011% Distance limit 4.63 A violated in 8 structures by 1.35 A, kept. Peak 868 (7.78, 7.79, 116.60 ppm): 1 diagonal assignment: * HN VAL 87 - HN VAL 87 (0.96) kept Peak 869 (0.90, 7.79, 116.60 ppm): 10 chemical-shift based assignments, quality = 0.996, support = 6.47, residual support = 31.0: * QG2 VAL 87 - HN VAL 87 2.58 +/- 0.43 90.353% * 98.1981% (1.00 6.47 31.04) = 99.976% kept HG3 LYS+ 117 - HN VAL 87 24.19 +/-11.42 2.809% * 0.2729% (0.90 0.02 0.02) = 0.009% QG1 VAL 80 - HN VAL 87 11.48 +/- 1.60 1.842% * 0.2640% (0.87 0.02 0.02) = 0.005% QG1 VAL 47 - HN VAL 87 15.00 +/- 1.91 0.667% * 0.2983% (0.98 0.02 0.02) = 0.002% QG2 VAL 40 - HN VAL 87 14.95 +/- 0.99 0.613% * 0.3037% (1.00 0.02 0.02) = 0.002% QD1 LEU 67 - HN VAL 87 15.15 +/- 1.51 0.599% * 0.2879% (0.94 0.02 0.02) = 0.002% QG2 VAL 80 - HN VAL 87 10.75 +/- 0.95 1.682% * 0.0939% (0.31 0.02 0.02) = 0.002% QG2 VAL 125 - HN VAL 87 23.72 +/-10.06 0.561% * 0.1601% (0.53 0.02 0.02) = 0.001% HG3 LYS+ 110 - HN VAL 87 24.74 +/- 8.08 0.619% * 0.0678% (0.22 0.02 0.02) = 0.000% HG12 ILE 68 - HN VAL 87 20.51 +/- 2.03 0.254% * 0.0533% (0.17 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.01 A, kept. Peak 870 (4.46, 7.79, 116.60 ppm): 8 chemical-shift based assignments, quality = 0.699, support = 0.02, residual support = 0.02: HA LYS+ 32 - HN VAL 87 11.53 +/- 5.42 38.433% * 11.2342% (0.57 0.02 0.02) = 35.130% kept HA MET 118 - HN VAL 87 25.43 +/-12.16 18.762% * 13.6304% (0.69 0.02 0.02) = 20.807% kept HA GLU- 50 - HN VAL 87 17.87 +/- 3.56 10.190% * 17.2124% (0.87 0.02 0.02) = 14.271% kept HA ILE 100 - HN VAL 87 21.59 +/- 1.68 6.490% * 18.3175% (0.92 0.02 0.02) = 9.672% kept HA MET 126 - HN VAL 87 31.00 +/-12.00 7.424% * 15.1646% (0.76 0.02 0.02) = 9.160% kept HA GLN 102 - HN VAL 87 24.63 +/- 3.27 5.078% * 18.3175% (0.92 0.02 0.02) = 7.567% kept HA CYS 123 - HN VAL 87 27.36 +/-12.14 8.489% * 3.0617% (0.15 0.02 0.02) = 2.115% kept HA SER 77 - HN VAL 87 23.30 +/- 0.89 5.134% * 3.0617% (0.15 0.02 0.02) = 1.279% kept Reference assignment not found: HA PRO 86 - HN VAL 87 Distance limit 3.71 A violated in 18 structures by 5.44 A, eliminated. Peak unassigned. Peak 871 (4.15, 7.79, 116.60 ppm): 8 chemical-shift based assignments, quality = 0.898, support = 4.5, residual support = 30.8: * O HA VAL 87 - HN VAL 87 2.66 +/- 0.27 85.153% * 86.5122% (0.90 10.0 4.54 31.04) = 97.764% kept HB2 SER 88 - HN VAL 87 5.52 +/- 0.70 12.860% * 13.0887% (0.98 1.0 2.77 19.20) = 2.234% kept HB3 SER 49 - HN VAL 87 19.52 +/- 3.78 0.408% * 0.0964% (1.00 1.0 0.02 0.02) = 0.001% HA LYS+ 110 - HN VAL 87 24.50 +/- 7.79 0.389% * 0.0737% (0.76 1.0 0.02 0.02) = 0.000% HB THR 106 - HN VAL 87 25.04 +/- 7.40 0.404% * 0.0508% (0.53 1.0 0.02 0.02) = 0.000% HA VAL 105 - HN VAL 87 25.45 +/- 6.77 0.377% * 0.0508% (0.53 1.0 0.02 0.02) = 0.000% HA2 GLY 71 - HN VAL 87 20.94 +/- 3.09 0.229% * 0.0806% (0.83 1.0 0.02 0.02) = 0.000% HA ARG+ 53 - HN VAL 87 23.14 +/- 3.15 0.180% * 0.0470% (0.49 1.0 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 872 (2.11, 7.79, 116.60 ppm): 14 chemical-shift based assignments, quality = 0.834, support = 3.92, residual support = 31.0: * O HB VAL 87 - HN VAL 87 3.38 +/- 0.43 79.657% * 99.0741% (0.83 10.0 3.92 31.04) = 99.985% kept HB2 MET 118 - HN VAL 87 25.68 +/-12.26 7.949% * 0.0815% (0.69 1.0 0.02 0.02) = 0.008% HB3 LEU 43 - HN VAL 87 17.04 +/- 1.66 0.887% * 0.1163% (0.98 1.0 0.02 0.02) = 0.001% HG2 GLN 16 - HN VAL 87 13.50 +/- 3.78 3.623% * 0.0235% (0.20 1.0 0.02 0.02) = 0.001% HB2 ASP- 28 - HN VAL 87 12.59 +/- 3.37 3.414% * 0.0183% (0.15 1.0 0.02 0.02) = 0.001% HG2 PRO 112 - HN VAL 87 23.34 +/- 7.17 0.550% * 0.1007% (0.85 1.0 0.02 0.02) = 0.001% HB3 GLU- 75 - HN VAL 87 20.94 +/- 1.91 0.382% * 0.1161% (0.98 1.0 0.02 0.02) = 0.001% HB VAL 105 - HN VAL 87 25.27 +/- 6.40 0.654% * 0.0672% (0.57 1.0 0.02 0.02) = 0.001% HB VAL 65 - HN VAL 87 22.06 +/- 2.57 0.395% * 0.1029% (0.87 1.0 0.02 0.02) = 0.001% HB VAL 125 - HN VAL 87 28.93 +/-12.46 0.592% * 0.0624% (0.53 1.0 0.02 0.02) = 0.000% HB2 LYS+ 110 - HN VAL 87 24.15 +/- 7.39 0.647% * 0.0532% (0.45 1.0 0.02 0.02) = 0.000% HD3 LYS+ 110 - HN VAL 87 24.91 +/- 7.58 0.622% * 0.0445% (0.37 1.0 0.02 0.02) = 0.000% HB2 GLU- 56 - HN VAL 87 25.08 +/- 2.79 0.251% * 0.0950% (0.80 1.0 0.02 0.02) = 0.000% HG2 GLU- 45 - HN VAL 87 23.24 +/- 2.44 0.379% * 0.0445% (0.37 1.0 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.02 A, kept. Peak 873 (3.85, 7.79, 116.60 ppm): 10 chemical-shift based assignments, quality = 0.518, support = 3.19, residual support = 20.3: HB3 SER 88 - HN VAL 87 5.00 +/- 0.91 22.830% * 45.7884% (0.69 2.85 19.20) = 50.203% kept * HD3 PRO 86 - HN VAL 87 3.84 +/- 0.82 37.371% * 17.4712% (0.17 4.27 32.91) = 31.357% kept HB2 SER 85 - HN VAL 87 6.10 +/- 1.08 10.706% * 35.1281% (0.65 2.32 1.72) = 18.061% kept HA LYS+ 117 - HN VAL 87 25.14 +/-12.01 8.274% * 0.4313% (0.92 0.02 0.02) = 0.171% kept HA2 GLY 114 - HN VAL 87 24.74 +/-10.22 8.098% * 0.2834% (0.61 0.02 0.02) = 0.110% kept HA2 GLY 92 - HN VAL 87 8.37 +/- 2.34 8.222% * 0.1754% (0.37 0.02 0.02) = 0.069% HD3 PRO 116 - HN VAL 87 24.03 +/-10.81 3.208% * 0.1040% (0.22 0.02 0.02) = 0.016% HB3 SER 27 - HN VAL 87 16.06 +/- 3.98 0.869% * 0.1754% (0.37 0.02 0.02) = 0.007% HB3 SER 77 - HN VAL 87 23.17 +/- 0.82 0.167% * 0.2834% (0.61 0.02 0.02) = 0.002% HA GLU- 45 - HN VAL 87 22.20 +/- 2.44 0.257% * 0.1594% (0.34 0.02 0.02) = 0.002% Distance limit 3.99 A violated in 0 structures by 0.04 A, kept. Peak 874 (8.11, 7.79, 116.60 ppm): 5 chemical-shift based assignments, quality = 0.922, support = 3.95, residual support = 19.2: * T HN SER 88 - HN VAL 87 2.79 +/- 0.85 94.040% * 99.8097% (0.92 10.00 3.95 19.20) = 99.997% kept HN VAL 122 - HN VAL 87 25.30 +/-12.53 2.680% * 0.0743% (0.69 1.00 0.02 0.02) = 0.002% HN GLY 26 - HN VAL 87 19.70 +/- 3.26 0.555% * 0.0826% (0.76 1.00 0.02 0.02) = 0.000% HN CYS 121 - HN VAL 87 25.72 +/-12.69 2.171% * 0.0167% (0.15 1.00 0.02 0.02) = 0.000% HN LYS+ 110 - HN VAL 87 24.12 +/- 7.49 0.555% * 0.0167% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 875 (2.32, 7.79, 116.60 ppm): 6 chemical-shift based assignments, quality = 0.99, support = 4.77, residual support = 32.9: * O HB3 PRO 86 - HN VAL 87 2.28 +/- 0.58 95.259% * 99.6991% (0.99 10.0 4.77 32.91) = 99.997% kept HB2 TYR 83 - HN VAL 87 12.60 +/- 0.99 1.181% * 0.0952% (0.94 1.0 0.02 0.02) = 0.001% HB3 PRO 116 - HN VAL 87 25.19 +/-11.12 3.041% * 0.0310% (0.31 1.0 0.02 0.02) = 0.001% HG2 PRO 112 - HN VAL 87 23.34 +/- 7.17 0.327% * 0.0880% (0.87 1.0 0.02 0.02) = 0.000% HG3 GLU- 56 - HN VAL 87 24.94 +/- 3.12 0.107% * 0.0490% (0.49 1.0 0.02 0.02) = 0.000% HG2 GLU- 64 - HN VAL 87 27.09 +/- 2.98 0.085% * 0.0378% (0.37 1.0 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 876 (7.31, 7.66, 116.50 ppm): 7 chemical-shift based assignments, quality = 0.964, support = 5.62, residual support = 23.6: * HN ARG+ 84 - HN TYR 83 2.87 +/- 0.45 90.804% * 98.6633% (0.96 5.62 23.61) = 99.975% kept QD PHE 34 - HN TYR 83 9.16 +/- 1.07 3.624% * 0.3262% (0.90 0.02 0.02) = 0.013% QE PHE 34 - HN TYR 83 10.18 +/- 1.01 2.426% * 0.1631% (0.45 0.02 0.02) = 0.004% HN VAL 47 - HN TYR 83 13.78 +/- 0.77 0.941% * 0.3441% (0.94 0.02 0.02) = 0.004% HZ PHE 34 - HN TYR 83 12.54 +/- 1.18 1.303% * 0.1631% (0.45 0.02 0.02) = 0.002% HN ILE 48 - HN TYR 83 16.45 +/- 0.78 0.554% * 0.1771% (0.49 0.02 0.02) = 0.001% HZ2 TRP 51 - HN TYR 83 19.41 +/- 1.59 0.349% * 0.1631% (0.45 0.02 0.02) = 0.001% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 877 (7.66, 7.66, 116.50 ppm): 1 diagonal assignment: * HN TYR 83 - HN TYR 83 (0.92) kept Peak 878 (2.32, 7.66, 116.50 ppm): 6 chemical-shift based assignments, quality = 0.8, support = 4.92, residual support = 76.7: * O HB2 TYR 83 - HN TYR 83 3.51 +/- 0.35 95.056% * 99.5985% (0.80 10.0 4.92 76.70) = 99.995% kept HB3 PRO 86 - HN TYR 83 11.92 +/- 0.56 2.616% * 0.1219% (0.98 1.0 0.02 0.02) = 0.003% HB3 PRO 116 - HN TYR 83 26.29 +/- 9.12 1.049% * 0.0605% (0.49 1.0 0.02 0.02) = 0.001% HG2 PRO 112 - HN TYR 83 23.52 +/- 5.78 0.440% * 0.1102% (0.88 1.0 0.02 0.02) = 0.001% HG2 GLU- 64 - HN TYR 83 21.97 +/- 2.05 0.446% * 0.0704% (0.57 1.0 0.02 0.02) = 0.000% HG3 GLU- 56 - HN TYR 83 24.38 +/- 2.72 0.393% * 0.0384% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 879 (7.05, 7.66, 116.50 ppm): 2 chemical-shift based assignments, quality = 0.866, support = 5.72, residual support = 76.7: * QD TYR 83 - HN TYR 83 2.46 +/- 0.56 96.773% * 99.6396% (0.87 5.72 76.70) = 99.988% kept QE PHE 21 - HN TYR 83 9.26 +/- 0.87 3.227% * 0.3604% (0.90 0.02 0.02) = 0.012% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 880 (3.36, 7.66, 116.50 ppm): 1 chemical-shift based assignment, quality = 0.763, support = 4.92, residual support = 76.7: * O HB3 TYR 83 - HN TYR 83 3.80 +/- 0.28 100.000% *100.0000% (0.76 10.0 4.92 76.70) = 100.000% kept Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 881 (4.21, 7.66, 116.50 ppm): 9 chemical-shift based assignments, quality = 0.896, support = 4.57, residual support = 20.5: * O HA ASP- 82 - HN TYR 83 3.31 +/- 0.13 95.305% * 99.5662% (0.90 10.0 4.57 20.55) = 99.997% kept HA ALA 42 - HN TYR 83 13.71 +/- 0.55 1.379% * 0.0456% (0.41 1.0 0.02 0.02) = 0.001% HA GLU- 12 - HN TYR 83 21.17 +/- 2.52 0.452% * 0.1050% (0.94 1.0 0.02 0.02) = 0.001% HB3 SER 49 - HN TYR 83 17.96 +/- 1.59 0.645% * 0.0698% (0.63 1.0 0.02 0.02) = 0.000% HA GLU- 109 - HN TYR 83 24.73 +/- 5.95 0.508% * 0.0763% (0.69 1.0 0.02 0.02) = 0.000% HA SER 49 - HN TYR 83 19.76 +/- 0.91 0.467% * 0.0540% (0.49 1.0 0.02 0.02) = 0.000% HA GLU- 10 - HN TYR 83 19.76 +/- 2.87 0.522% * 0.0277% (0.25 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN TYR 83 24.24 +/- 6.21 0.454% * 0.0277% (0.25 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HN TYR 83 25.14 +/- 2.40 0.267% * 0.0277% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 882 (2.16, 7.66, 116.50 ppm): 10 chemical-shift based assignments, quality = 0.724, support = 5.01, residual support = 20.5: * HB2 ASP- 82 - HN TYR 83 3.89 +/- 0.35 67.806% * 95.1842% (0.73 5.04 20.55) = 99.458% kept HB3 LYS+ 78 - HN TYR 83 6.16 +/- 0.60 18.813% * 1.3871% (0.53 0.10 4.81) = 0.402% kept HB3 GLU- 75 - HN TYR 83 9.63 +/- 1.89 6.815% * 1.0482% (0.48 0.08 4.57) = 0.110% kept HB VAL 47 - HN TYR 83 13.90 +/- 1.07 1.644% * 0.3572% (0.69 0.02 0.02) = 0.009% HB VAL 99 - HN TYR 83 14.61 +/- 1.51 1.604% * 0.2531% (0.49 0.02 0.02) = 0.006% HG2 PRO 112 - HN TYR 83 23.52 +/- 5.78 0.612% * 0.4999% (0.96 0.02 0.02) = 0.005% HG2 PRO 104 - HN TYR 83 25.29 +/- 4.51 0.473% * 0.5189% (1.00 0.02 0.02) = 0.004% HG2 GLN 102 - HN TYR 83 22.20 +/- 2.13 0.441% * 0.3975% (0.76 0.02 0.02) = 0.003% HB3 PRO 104 - HN TYR 83 25.53 +/- 4.53 0.469% * 0.2736% (0.53 0.02 0.02) = 0.002% HB2 ASP- 28 - HN TYR 83 15.22 +/- 1.68 1.322% * 0.0802% (0.15 0.02 0.02) = 0.002% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 883 (2.64, 7.66, 116.50 ppm): 5 chemical-shift based assignments, quality = 0.866, support = 4.58, residual support = 20.5: * HB3 ASP- 82 - HN TYR 83 3.89 +/- 0.35 90.835% * 99.1140% (0.87 4.58 20.55) = 99.974% kept HB3 ASP- 36 - HN TYR 83 12.21 +/- 1.74 3.752% * 0.3812% (0.76 0.02 0.02) = 0.016% HE3 LYS+ 20 - HN TYR 83 11.86 +/- 1.27 4.056% * 0.1701% (0.34 0.02 0.02) = 0.008% HB2 ASP- 25 - HN TYR 83 22.02 +/- 2.11 0.571% * 0.2236% (0.45 0.02 0.02) = 0.001% HE2 LYS+ 120 - HN TYR 83 29.98 +/-11.39 0.786% * 0.1110% (0.22 0.02 0.02) = 0.001% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 884 (7.50, 7.66, 116.50 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 0.02, residual support = 0.02: HE3 TRP 51 - HN TYR 83 16.20 +/- 1.06 100.000% *100.0000% (1.00 0.02 0.02) = 100.000% kept Reference assignment not found: HN ASP- 82 - HN TYR 83 Distance limit 3.86 A violated in 20 structures by 12.33 A, eliminated. Peak unassigned. Peak 885 (1.98, 8.30, 116.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 886 (5.28, 8.30, 116.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 887 (7.39, 7.40, 116.14 ppm): 1 diagonal assignment: * HN GLU- 64 - HN GLU- 64 (0.96) kept Peak 888 (2.03, 7.40, 116.14 ppm): 16 chemical-shift based assignments, quality = 0.986, support = 7.15, residual support = 70.1: O HB3 GLU- 64 - HN GLU- 64 3.13 +/- 0.50 35.831% * 75.9052% (0.99 10.0 7.65 70.12) = 66.733% kept * HG3 GLU- 64 - HN GLU- 64 2.56 +/- 0.82 57.954% * 23.3898% (0.99 1.0 6.16 70.12) = 33.260% kept HB2 GLU- 45 - HN GLU- 64 9.75 +/- 1.22 1.831% * 0.0236% (0.31 1.0 0.02 0.02) = 0.001% HG2 PRO 112 - HN GLU- 64 16.09 +/- 6.28 0.893% * 0.0474% (0.62 1.0 0.02 0.02) = 0.001% HB3 LYS+ 110 - HN GLU- 64 18.62 +/- 5.78 0.683% * 0.0613% (0.80 1.0 0.02 0.02) = 0.001% HB3 GLU- 54 - HN GLU- 64 15.27 +/- 3.09 0.476% * 0.0764% (0.99 1.0 0.02 0.02) = 0.001% HG2 PRO 116 - HN GLU- 64 18.59 +/- 7.11 0.427% * 0.0613% (0.80 1.0 0.02 0.02) = 0.001% HG3 PRO 112 - HN GLU- 64 16.76 +/- 6.23 0.630% * 0.0403% (0.52 1.0 0.02 0.02) = 0.001% HB3 GLU- 107 - HN GLU- 64 18.58 +/- 3.89 0.250% * 0.0640% (0.83 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLU- 64 16.96 +/- 1.88 0.269% * 0.0373% (0.48 1.0 0.02 0.02) = 0.000% HB3 PRO 31 - HN GLU- 64 22.18 +/- 1.76 0.135% * 0.0739% (0.96 1.0 0.02 0.02) = 0.000% HB3 MET 118 - HN GLU- 64 23.04 +/- 6.45 0.217% * 0.0343% (0.45 1.0 0.02 0.02) = 0.000% HB2 GLU- 18 - HN GLU- 64 20.91 +/- 1.69 0.152% * 0.0434% (0.56 1.0 0.02 0.02) = 0.000% HB3 GLU- 10 - HN GLU- 64 25.05 +/- 3.80 0.070% * 0.0759% (0.99 1.0 0.02 0.02) = 0.000% HB2 HIS+ 14 - HN GLU- 64 24.39 +/- 3.21 0.110% * 0.0343% (0.45 1.0 0.02 0.02) = 0.000% HG3 PRO 86 - HN GLU- 64 25.79 +/- 2.70 0.072% * 0.0315% (0.41 1.0 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 889 (2.30, 7.40, 116.14 ppm): 9 chemical-shift based assignments, quality = 0.975, support = 6.29, residual support = 70.1: * HG2 GLU- 64 - HN GLU- 64 3.17 +/- 0.58 79.971% * 98.8650% (0.98 6.29 70.12) = 99.953% kept HB2 LYS+ 44 - HN GLU- 64 7.52 +/- 1.39 13.211% * 0.1945% (0.60 0.02 0.02) = 0.032% HB3 PRO 116 - HN GLU- 64 19.19 +/- 7.47 1.725% * 0.3200% (0.99 0.02 0.02) = 0.007% HG2 PRO 112 - HN GLU- 64 16.09 +/- 6.28 1.319% * 0.2964% (0.92 0.02 0.02) = 0.005% HB3 PRO 112 - HN GLU- 64 16.37 +/- 6.83 1.625% * 0.0785% (0.24 0.02 0.02) = 0.002% HG3 GLU- 75 - HN GLU- 64 17.66 +/- 2.17 0.855% * 0.0434% (0.13 0.02 0.02) = 0.000% HB3 LYS+ 117 - HN GLU- 64 21.03 +/- 6.79 0.636% * 0.0434% (0.13 0.02 0.02) = 0.000% HB2 TYR 83 - HN GLU- 64 18.71 +/- 1.54 0.491% * 0.0495% (0.15 0.02 0.02) = 0.000% HB3 PRO 86 - HN GLU- 64 26.00 +/- 2.89 0.167% * 0.1094% (0.34 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.03 A, kept. Peak 890 (7.82, 7.40, 116.14 ppm): 3 chemical-shift based assignments, quality = 0.941, support = 6.68, residual support = 29.8: * T HN LYS+ 63 - HN GLU- 64 2.78 +/- 0.34 97.487% * 99.8914% (0.94 10.00 6.68 29.81) = 99.998% kept HN LYS+ 55 - HN GLU- 64 13.10 +/- 2.44 2.336% * 0.0725% (0.68 1.00 0.02 0.02) = 0.002% HN ALA 93 - HN GLU- 64 25.64 +/- 2.40 0.177% * 0.0360% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 891 (7.57, 7.40, 116.14 ppm): 4 chemical-shift based assignments, quality = 0.995, support = 5.61, residual support = 44.6: * T HN VAL 65 - HN GLU- 64 2.72 +/- 0.86 98.713% * 99.8175% (1.00 10.00 5.61 44.58) = 99.999% kept HN LYS+ 78 - HN GLU- 64 18.63 +/- 1.21 0.666% * 0.0486% (0.48 1.00 0.02 0.02) = 0.000% HD22 ASN 119 - HN GLU- 64 23.83 +/- 6.88 0.305% * 0.0998% (1.00 1.00 0.02 0.02) = 0.000% HD21 ASN 15 - HN GLU- 64 24.36 +/- 1.83 0.317% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.04 A, kept. Peak 892 (4.25, 7.40, 116.14 ppm): 20 chemical-shift based assignments, quality = 0.484, support = 6.99, residual support = 70.1: * O HA GLU- 64 - HN GLU- 64 2.75 +/- 0.26 83.086% * 97.7756% (0.48 10.0 6.99 70.12) = 99.972% kept HA PRO 59 - HN GLU- 64 7.78 +/- 1.10 4.614% * 0.2009% (1.00 1.0 0.02 0.28) = 0.011% HA GLU- 56 - HN GLU- 64 11.81 +/- 3.36 3.023% * 0.0685% (0.34 1.0 0.02 0.02) = 0.003% HA SER 49 - HN GLU- 64 11.55 +/- 1.63 1.446% * 0.1299% (0.64 1.0 0.02 0.02) = 0.002% HA ALA 42 - HN GLU- 64 12.06 +/- 1.26 1.054% * 0.1459% (0.72 1.0 0.02 0.02) = 0.002% HA GLU- 54 - HN GLU- 64 15.11 +/- 2.91 0.719% * 0.1801% (0.89 1.0 0.02 0.02) = 0.002% HA ASN 76 - HN GLU- 64 14.79 +/- 1.18 0.612% * 0.1742% (0.86 1.0 0.02 0.02) = 0.001% HA LYS+ 108 - HN GLU- 64 19.10 +/- 4.28 0.503% * 0.1801% (0.89 1.0 0.02 0.02) = 0.001% HB3 SER 49 - HN GLU- 64 12.59 +/- 1.69 1.113% * 0.0715% (0.35 1.0 0.02 0.02) = 0.001% HA ASN 119 - HN GLU- 64 22.96 +/- 6.40 0.469% * 0.1678% (0.83 1.0 0.02 0.02) = 0.001% HA GLU- 107 - HN GLU- 64 18.67 +/- 4.14 0.413% * 0.1678% (0.83 1.0 0.02 0.02) = 0.001% HA GLU- 75 - HN GLU- 64 15.36 +/- 1.53 0.611% * 0.1057% (0.52 1.0 0.02 0.02) = 0.001% HA GLU- 109 - HN GLU- 64 19.09 +/- 4.11 0.554% * 0.0901% (0.45 1.0 0.02 0.02) = 0.001% HA ALA 11 - HN GLU- 64 24.55 +/- 3.93 0.168% * 0.1854% (0.92 1.0 0.02 0.02) = 0.000% HA GLU- 10 - HN GLU- 64 25.09 +/- 3.99 0.165% * 0.1801% (0.89 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN GLU- 64 13.99 +/- 1.98 0.777% * 0.0352% (0.17 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HN GLU- 64 20.76 +/- 1.04 0.207% * 0.0352% (0.17 1.0 0.02 0.02) = 0.000% HA VAL 94 - HN GLU- 64 21.63 +/- 1.77 0.186% * 0.0310% (0.15 1.0 0.02 0.02) = 0.000% HA SER 85 - HN GLU- 64 23.20 +/- 1.69 0.155% * 0.0352% (0.17 1.0 0.02 0.02) = 0.000% HA GLU- 12 - HN GLU- 64 25.14 +/- 2.45 0.124% * 0.0398% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 893 (1.80, 7.40, 116.14 ppm): 12 chemical-shift based assignments, quality = 0.836, support = 5.91, residual support = 29.8: * HB3 LYS+ 63 - HN GLU- 64 2.97 +/- 0.66 66.162% * 62.1044% (0.92 5.86 29.81) = 79.204% kept HG3 LYS+ 63 - HN GLU- 64 4.36 +/- 0.68 29.334% * 36.7575% (0.52 6.09 29.81) = 20.784% kept HB3 LYS+ 108 - HN GLU- 64 18.46 +/- 4.61 0.752% * 0.2118% (0.92 0.02 0.02) = 0.003% HG3 LYS+ 108 - HN GLU- 64 19.24 +/- 4.84 0.797% * 0.1207% (0.52 0.02 0.02) = 0.002% HB2 GLU- 109 - HN GLU- 64 20.18 +/- 4.12 0.499% * 0.1837% (0.80 0.02 0.02) = 0.002% HD3 LYS+ 117 - HN GLU- 64 20.29 +/- 7.10 0.761% * 0.1117% (0.48 0.02 0.02) = 0.002% HG3 ARG+ 53 - HN GLU- 64 15.16 +/- 2.82 0.627% * 0.0861% (0.37 0.02 0.02) = 0.001% HD3 LYS+ 72 - HN GLU- 64 18.71 +/- 1.60 0.318% * 0.1576% (0.68 0.02 0.02) = 0.001% HG2 PRO 31 - HN GLU- 64 22.05 +/- 2.11 0.186% * 0.1299% (0.56 0.02 0.02) = 0.000% HB2 ARG+ 84 - HN GLU- 64 22.40 +/- 1.47 0.179% * 0.0511% (0.22 0.02 0.02) = 0.000% HB3 GLU- 18 - HN GLU- 64 20.82 +/- 1.74 0.217% * 0.0402% (0.17 0.02 0.02) = 0.000% HG2 ARG+ 84 - HN GLU- 64 22.92 +/- 1.04 0.168% * 0.0454% (0.20 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 894 (0.70, 7.40, 116.14 ppm): 12 chemical-shift based assignments, quality = 0.955, support = 3.85, residual support = 39.8: QG1 VAL 65 - HN GLU- 64 3.65 +/- 0.97 45.294% * 74.6402% (0.99 4.17 44.58) = 88.740% kept QG2 ILE 48 - HN GLU- 64 6.28 +/- 1.41 16.767% * 18.5874% (0.93 1.10 1.39) = 8.180% kept QG1 VAL 62 - HN GLU- 64 4.66 +/- 0.67 23.370% * 4.8841% (0.13 2.00 4.88) = 2.996% kept QG2 ILE 101 - HN GLU- 64 11.04 +/- 3.18 4.934% * 0.3612% (0.99 0.02 0.02) = 0.047% HG LEU 74 - HN GLU- 64 12.78 +/- 1.50 1.454% * 0.2047% (0.56 0.02 0.02) = 0.008% QG2 ILE 68 - HN GLU- 64 12.17 +/- 1.05 1.272% * 0.2047% (0.56 0.02 0.02) = 0.007% QD1 ILE 19 - HN GLU- 64 14.62 +/- 1.10 0.781% * 0.2338% (0.64 0.02 0.02) = 0.005% QG2 THR 96 - HN GLU- 64 16.55 +/- 0.85 0.511% * 0.3543% (0.98 0.02 0.02) = 0.005% QD1 ILE 68 - HN GLU- 64 9.92 +/- 1.29 2.517% * 0.0633% (0.17 0.02 0.02) = 0.004% QG1 VAL 40 - HN GLU- 64 10.52 +/- 0.87 2.192% * 0.0715% (0.20 0.02 0.02) = 0.004% HG12 ILE 19 - HN GLU- 64 16.91 +/- 1.60 0.537% * 0.1902% (0.52 0.02 0.02) = 0.003% QG2 VAL 94 - HN GLU- 64 18.35 +/- 1.67 0.371% * 0.2047% (0.56 0.02 0.02) = 0.002% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 895 (8.17, 8.17, 116.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 896 (4.36, 8.17, 116.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 897 (7.79, 8.17, 116.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 898 (7.76, 7.76, 116.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 899 (3.73, 7.76, 116.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 900 (2.24, 7.76, 116.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 901 (7.58, 8.26, 116.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 902 (3.88, 8.26, 116.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 903 (7.53, 7.53, 115.71 ppm): 1 diagonal assignment: * HN ASP- 82 - HN ASP- 82 (0.96) kept Peak 904 (2.63, 7.53, 115.71 ppm): 5 chemical-shift based assignments, quality = 0.634, support = 4.98, residual support = 40.2: * O HB3 ASP- 82 - HN ASP- 82 2.17 +/- 0.12 97.645% * 99.6988% (0.63 10.0 4.98 40.20) = 99.999% kept HB3 ASP- 36 - HN ASP- 82 11.54 +/- 2.13 0.895% * 0.0811% (0.52 1.0 0.02 0.02) = 0.001% HE3 LYS+ 20 - HN ASP- 82 14.16 +/- 1.27 0.408% * 0.0873% (0.55 1.0 0.02 0.02) = 0.000% HB2 PHE 34 - HN ASP- 82 10.89 +/- 1.64 0.969% * 0.0270% (0.17 1.0 0.02 0.02) = 0.000% HB2 ASP- 25 - HN ASP- 82 23.73 +/- 1.96 0.083% * 0.1059% (0.67 1.0 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 905 (2.15, 7.53, 115.71 ppm): 11 chemical-shift based assignments, quality = 0.354, support = 4.41, residual support = 37.4: * O HB2 ASP- 82 - HN ASP- 82 2.96 +/- 0.23 67.264% * 79.6980% (0.30 10.0 4.67 40.20) = 91.435% kept HB3 LYS+ 78 - HN ASP- 82 4.31 +/- 0.61 26.260% * 19.0865% (0.90 1.0 1.60 7.18) = 8.549% kept HB3 GLU- 75 - HN ASP- 82 8.46 +/- 1.67 3.990% * 0.1525% (0.58 1.0 0.02 0.02) = 0.010% HB VAL 47 - HN ASP- 82 14.57 +/- 1.02 0.615% * 0.2559% (0.97 1.0 0.02 0.02) = 0.003% HB2 ASP- 28 - HN ASP- 82 17.39 +/- 1.68 0.392% * 0.1257% (0.48 1.0 0.02 0.02) = 0.001% HG2 PRO 112 - HN ASP- 82 24.74 +/- 5.70 0.158% * 0.2440% (0.93 1.0 0.02 0.02) = 0.001% HG2 PRO 104 - HN ASP- 82 26.57 +/- 4.17 0.118% * 0.2068% (0.78 1.0 0.02 0.02) = 0.000% HG2 GLU- 45 - HN ASP- 82 16.39 +/- 0.72 0.416% * 0.0575% (0.22 1.0 0.02 0.02) = 0.000% HB VAL 99 - HN ASP- 82 15.84 +/- 1.57 0.527% * 0.0398% (0.15 1.0 0.02 0.02) = 0.000% HG2 GLN 102 - HN ASP- 82 23.26 +/- 1.92 0.151% * 0.0881% (0.33 1.0 0.02 0.02) = 0.000% HB3 PRO 104 - HN ASP- 82 26.81 +/- 4.07 0.111% * 0.0452% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 906 (4.19, 7.53, 115.71 ppm): 7 chemical-shift based assignments, quality = 0.516, support = 4.39, residual support = 40.2: * O HA ASP- 82 - HN ASP- 82 2.82 +/- 0.05 97.347% * 99.4144% (0.52 10.0 4.39 40.20) = 99.996% kept HA VAL 73 - HN ASP- 82 12.40 +/- 1.02 1.280% * 0.1513% (0.78 1.0 0.02 0.02) = 0.002% HA VAL 65 - HN ASP- 82 18.07 +/- 1.44 0.398% * 0.1639% (0.85 1.0 0.02 0.02) = 0.001% HB3 SER 49 - HN ASP- 82 18.56 +/- 1.68 0.372% * 0.1571% (0.82 1.0 0.02 0.02) = 0.001% HB THR 106 - HN ASP- 82 26.50 +/- 5.58 0.233% * 0.0421% (0.22 1.0 0.02 0.02) = 0.000% HA VAL 105 - HN ASP- 82 26.53 +/- 4.12 0.163% * 0.0421% (0.22 1.0 0.02 0.02) = 0.000% HA GLU- 12 - HN ASP- 82 23.12 +/- 2.46 0.207% * 0.0292% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 907 (1.64, 7.53, 115.71 ppm): 13 chemical-shift based assignments, quality = 0.413, support = 3.1, residual support = 13.3: HG3 ARG+ 84 - HN ASP- 82 4.33 +/- 0.34 27.388% * 49.4495% (0.67 2.11 1.64) = 47.684% kept * HB3 LYS+ 81 - HN ASP- 82 3.55 +/- 0.44 45.827% * 25.0886% (0.17 4.21 28.91) = 40.481% kept HG3 LYS+ 78 - HN ASP- 82 5.50 +/- 0.75 14.973% * 22.2205% (0.19 3.30 7.18) = 11.714% kept HG LEU 43 - HN ASP- 82 8.45 +/- 0.85 4.251% * 0.2800% (0.40 0.02 0.02) = 0.042% HB3 MET 97 - HN ASP- 82 9.24 +/- 1.62 3.373% * 0.2323% (0.33 0.02 0.02) = 0.028% HG2 ARG+ 22 - HN ASP- 82 16.58 +/- 1.97 0.573% * 0.6795% (0.98 0.02 0.02) = 0.014% HB ILE 68 - HN ASP- 82 12.89 +/- 1.35 1.077% * 0.2800% (0.40 0.02 0.02) = 0.011% HB3 LYS+ 66 - HN ASP- 82 15.75 +/- 1.18 0.595% * 0.3315% (0.48 0.02 0.02) = 0.007% HB VAL 122 - HN ASP- 82 28.99 +/-10.52 0.632% * 0.2800% (0.40 0.02 0.02) = 0.006% HG LEU 23 - HN ASP- 82 18.99 +/- 1.06 0.336% * 0.3583% (0.52 0.02 0.02) = 0.004% HB ILE 100 - HN ASP- 82 18.65 +/- 1.93 0.361% * 0.3053% (0.44 0.02 0.02) = 0.004% HG12 ILE 101 - HN ASP- 82 19.04 +/- 2.35 0.328% * 0.3053% (0.44 0.02 0.02) = 0.004% HB3 MET 126 - HN ASP- 82 34.54 +/-13.64 0.287% * 0.1893% (0.27 0.02 0.02) = 0.002% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 908 (8.24, 7.53, 115.71 ppm): 10 chemical-shift based assignments, quality = 0.961, support = 5.06, residual support = 28.9: * T HN LYS+ 81 - HN ASP- 82 2.67 +/- 0.13 95.292% * 98.7613% (0.96 10.00 5.06 28.91) = 99.996% kept T HN THR 106 - HN ASP- 82 26.40 +/- 4.72 0.172% * 0.7316% (0.71 10.00 0.02 0.02) = 0.001% HN LEU 67 - HN ASP- 82 12.70 +/- 0.94 0.950% * 0.0988% (0.96 1.00 0.02 0.02) = 0.001% HN VAL 94 - HN ASP- 82 12.07 +/- 2.70 2.354% * 0.0280% (0.27 1.00 0.02 0.02) = 0.001% HN SER 49 - HN ASP- 82 18.16 +/- 0.84 0.312% * 0.0807% (0.78 1.00 0.02 0.02) = 0.000% HN GLU- 12 - HN ASP- 82 21.94 +/- 2.36 0.200% * 0.1008% (0.98 1.00 0.02 0.02) = 0.000% HN GLY 58 - HN ASP- 82 23.14 +/- 1.64 0.164% * 0.0930% (0.90 1.00 0.02 0.02) = 0.000% HN ASP- 115 - HN ASP- 82 27.76 +/- 8.11 0.228% * 0.0652% (0.63 1.00 0.02 0.02) = 0.000% HN ALA 11 - HN ASP- 82 21.72 +/- 2.77 0.203% * 0.0155% (0.15 1.00 0.02 0.02) = 0.000% HN VAL 105 - HN ASP- 82 26.24 +/- 2.93 0.125% * 0.0251% (0.24 1.00 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 909 (9.03, 7.53, 115.71 ppm): 2 chemical-shift based assignments, quality = 0.972, support = 3.47, residual support = 20.4: * T HN THR 79 - HN ASP- 82 3.23 +/- 0.28 99.437% * 99.8992% (0.97 10.00 3.47 20.43) = 99.999% kept HN GLY 30 - HN ASP- 82 18.55 +/- 1.54 0.563% * 0.1008% (0.98 1.00 0.02 0.02) = 0.001% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 910 (7.69, 7.53, 115.71 ppm): 2 chemical-shift based assignments, quality = 0.368, support = 4.82, residual support = 20.5: * HN TYR 83 - HN ASP- 82 2.60 +/- 0.16 99.860% * 99.6933% (0.37 4.82 20.55) = 100.000% kept HN VAL 13 - HN ASP- 82 23.98 +/- 2.22 0.140% * 0.3067% (0.27 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 911 (8.11, 8.11, 115.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 912 (4.34, 8.11, 115.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 913 (9.02, 9.03, 115.09 ppm): 1 diagonal assignment: * HN GLY 30 - HN GLY 30 (0.89) kept Peak 914 (4.30, 9.03, 115.09 ppm): 13 chemical-shift based assignments, quality = 0.683, support = 2.17, residual support = 15.3: * O HA ILE 29 - HN GLY 30 2.38 +/- 0.07 79.456% * 99.0395% (0.68 10.0 2.17 15.29) = 99.984% kept HA PRO 52 - HN GLY 30 7.29 +/- 2.05 7.615% * 0.0445% (0.31 1.0 0.02 0.02) = 0.004% HB3 CYS 121 - HN GLY 30 21.23 +/- 8.57 1.926% * 0.1155% (0.80 1.0 0.02 0.02) = 0.003% HA THR 106 - HN GLY 30 17.27 +/- 5.29 1.016% * 0.1293% (0.89 1.0 0.02 0.02) = 0.002% HA CYS 121 - HN GLY 30 21.60 +/- 8.00 0.882% * 0.1331% (0.92 1.0 0.02 0.02) = 0.001% HA GLU- 56 - HN GLY 30 12.82 +/- 3.73 4.104% * 0.0222% (0.15 1.0 0.02 0.02) = 0.001% HA ALA 93 - HN GLY 30 13.54 +/- 2.79 1.162% * 0.0702% (0.48 1.0 0.02 0.02) = 0.001% HA VAL 94 - HN GLY 30 11.02 +/- 1.79 1.168% * 0.0492% (0.34 1.0 0.02 0.02) = 0.001% HA VAL 122 - HN GLY 30 20.43 +/- 7.99 0.630% * 0.0759% (0.52 1.0 0.02 0.02) = 0.001% HA LEU 90 - HN GLY 30 14.30 +/- 2.65 0.519% * 0.0875% (0.60 1.0 0.02 0.02) = 0.001% HA ASP- 36 - HN GLY 30 17.14 +/- 0.97 0.224% * 0.1442% (1.00 1.0 0.02 0.02) = 0.000% HA SER 85 - HN GLY 30 14.17 +/- 2.77 0.684% * 0.0445% (0.31 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HN GLY 30 13.86 +/- 1.94 0.614% * 0.0445% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 915 (3.47, 9.03, 115.09 ppm): 6 chemical-shift based assignments, quality = 0.435, support = 2.9, residual support = 9.1: * O HA1 GLY 30 - HN GLY 30 2.46 +/- 0.27 63.876% * 59.5548% (0.25 10.0 2.66 10.39) = 73.039% kept HD3 PRO 31 - HN GLY 30 3.97 +/- 1.39 35.247% * 39.8352% (0.94 1.0 3.53 5.63) = 26.958% kept HA VAL 80 - HN GLY 30 15.42 +/- 1.42 0.249% * 0.1641% (0.68 1.0 0.02 0.02) = 0.001% HA VAL 40 - HN GLY 30 15.69 +/- 1.04 0.232% * 0.1545% (0.64 1.0 0.02 0.02) = 0.001% HA1 GLY 71 - HN GLY 30 20.16 +/- 1.39 0.122% * 0.2383% (0.99 1.0 0.02 0.02) = 0.001% HA VAL 62 - HN GLY 30 15.14 +/- 1.46 0.273% * 0.0532% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 916 (0.94, 9.03, 115.09 ppm): 10 chemical-shift based assignments, quality = 0.937, support = 4.01, residual support = 14.8: * QG2 ILE 29 - HN GLY 30 2.13 +/- 0.37 83.293% * 67.2963% (0.94 4.09 15.29) = 96.036% kept QD1 LEU 17 - HN GLY 30 5.84 +/- 1.93 7.452% * 30.7738% (0.83 2.12 2.07) = 3.929% kept QG2 VAL 99 - HN GLY 30 8.15 +/- 0.81 2.945% * 0.2108% (0.60 0.02 0.02) = 0.011% HG3 LYS+ 110 - HN GLY 30 18.11 +/- 5.07 2.532% * 0.1558% (0.45 0.02 0.02) = 0.007% QG2 VAL 105 - HN GLY 30 15.39 +/- 3.41 1.261% * 0.2783% (0.80 0.02 0.02) = 0.006% QG1 VAL 105 - HN GLY 30 15.40 +/- 3.12 1.083% * 0.3015% (0.86 0.02 0.02) = 0.006% QG2 VAL 62 - HN GLY 30 13.21 +/- 1.84 0.556% * 0.3468% (0.99 0.02 0.02) = 0.003% QG2 VAL 73 - HN GLY 30 17.93 +/- 1.72 0.199% * 0.3354% (0.96 0.02 0.02) = 0.001% QG2 VAL 80 - HN GLY 30 13.31 +/- 1.21 0.430% * 0.1185% (0.34 0.02 0.02) = 0.001% HG12 ILE 68 - HN GLY 30 16.72 +/- 1.56 0.249% * 0.1828% (0.52 0.02 0.02) = 0.001% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 917 (4.71, 9.03, 115.09 ppm): 6 chemical-shift based assignments, quality = 0.941, support = 3.21, residual support = 10.4: * O HA2 GLY 30 - HN GLY 30 2.65 +/- 0.14 81.309% * 96.9805% (0.94 10.0 3.22 10.39) = 99.707% kept HA LYS+ 20 - HN GLY 30 7.25 +/- 1.65 8.409% * 1.7052% (0.68 1.0 0.48 0.02) = 0.181% kept HA GLN 16 - HN GLY 30 6.85 +/- 2.35 8.546% * 1.0146% (0.83 1.0 0.24 0.02) = 0.110% kept HA VAL 99 - HN GLY 30 12.42 +/- 1.15 0.906% * 0.0970% (0.94 1.0 0.02 0.02) = 0.001% HA THR 61 - HN GLY 30 15.63 +/- 1.86 0.468% * 0.1023% (0.99 1.0 0.02 0.02) = 0.001% HA THR 39 - HN GLY 30 16.71 +/- 1.21 0.362% * 0.1005% (0.98 1.0 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 919 (8.81, 9.03, 115.09 ppm): 5 chemical-shift based assignments, quality = 0.722, support = 2.18, residual support = 8.83: HN LYS+ 32 - HN GLY 30 5.77 +/- 0.61 62.216% * 97.7112% (0.72 2.19 8.87) = 99.566% kept HN ASN 57 - HN GLY 30 12.24 +/- 3.43 19.877% * 1.0273% (0.83 0.02 0.02) = 0.334% kept HN THR 95 - HN GLY 30 10.72 +/- 1.51 11.993% * 0.2434% (0.20 0.02 0.02) = 0.048% HN LYS+ 60 - HN GLY 30 15.50 +/- 2.11 3.838% * 0.5986% (0.48 0.02 0.02) = 0.038% HN SER 69 - HN GLY 30 18.32 +/- 1.15 2.075% * 0.4195% (0.34 0.02 0.02) = 0.014% Distance limit 5.25 A violated in 0 structures by 0.53 A, kept. Peak 921 (4.06, 8.23, 114.86 ppm): 5 chemical-shift based assignments, quality = 0.833, support = 5.33, residual support = 22.8: O HB2 SER 49 - HN SER 49 2.74 +/- 0.54 52.768% * 69.3393% (0.99 10.0 5.33 22.83) = 72.284% kept * O HB3 SER 49 - HN SER 49 2.85 +/- 0.41 46.015% * 30.4865% (0.43 10.0 5.35 22.83) = 27.714% kept HB THR 38 - HN SER 49 11.43 +/- 1.02 0.782% * 0.0675% (0.96 1.0 0.02 0.02) = 0.001% HA VAL 125 - HN SER 49 26.26 +/- 9.03 0.216% * 0.0700% (1.00 1.0 0.02 0.02) = 0.000% HB3 SER 85 - HN SER 49 17.94 +/- 2.16 0.220% * 0.0368% (0.52 1.0 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 922 (8.23, 8.23, 114.86 ppm): 1 diagonal assignment: * HN SER 49 - HN SER 49 (0.92) kept Peak 923 (1.72, 8.23, 114.86 ppm): 4 chemical-shift based assignments, quality = 0.451, support = 6.76, residual support = 52.7: * HB ILE 48 - HN SER 49 2.77 +/- 0.37 87.874% * 80.4868% (0.45 6.83 53.31) = 98.819% kept HB2 GLN 16 - HN SER 49 10.65 +/- 3.50 4.273% * 18.6477% (0.94 0.75 0.02) = 1.113% kept HB2 LYS+ 117 - HN SER 49 18.58 +/- 8.26 6.637% * 0.7033% (0.28 0.10 0.02) = 0.065% HB3 LEU 23 - HN SER 49 12.36 +/- 0.93 1.216% * 0.1622% (0.31 0.02 0.02) = 0.003% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 924 (4.22, 8.23, 114.86 ppm): 10 chemical-shift based assignments, quality = 0.657, support = 4.96, residual support = 22.8: * O HA SER 49 - HN SER 49 2.77 +/- 0.13 48.012% * 55.5987% (0.72 10.0 4.66 22.83) = 56.284% kept O HB3 SER 49 - HN SER 49 2.85 +/- 0.41 47.080% * 44.0341% (0.57 10.0 5.35 22.83) = 43.712% kept HA ALA 42 - HN SER 49 8.48 +/- 0.55 1.692% * 0.0495% (0.64 1.0 0.02 0.02) = 0.002% HA PRO 59 - HN SER 49 11.23 +/- 2.44 1.647% * 0.0170% (0.22 1.0 0.02 0.02) = 0.001% HA GLU- 12 - HN SER 49 17.49 +/- 2.46 0.245% * 0.0764% (0.99 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HN SER 49 13.42 +/- 1.17 0.455% * 0.0343% (0.45 1.0 0.02 0.02) = 0.000% HA GLU- 109 - HN SER 49 18.89 +/- 3.49 0.217% * 0.0687% (0.89 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN SER 49 18.98 +/- 4.38 0.285% * 0.0343% (0.45 1.0 0.02 0.02) = 0.000% HA GLU- 10 - HN SER 49 18.72 +/- 3.12 0.244% * 0.0343% (0.45 1.0 0.02 0.02) = 0.000% HA ASP- 82 - HN SER 49 20.35 +/- 0.82 0.122% * 0.0526% (0.68 1.0 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 925 (0.71, 8.23, 114.86 ppm): 14 chemical-shift based assignments, quality = 0.867, support = 6.88, residual support = 51.9: * QG2 ILE 48 - HN SER 49 3.38 +/- 0.56 59.753% * 85.4041% (0.87 7.03 53.31) = 97.365% kept QG1 VAL 65 - HN SER 49 7.07 +/- 1.62 10.309% * 13.0929% (0.80 1.18 0.02) = 2.575% kept QG2 ILE 101 - HN SER 49 12.73 +/- 1.82 2.399% * 0.2611% (0.93 0.02 0.02) = 0.012% QG2 VAL 65 - HN SER 49 7.85 +/- 1.34 6.479% * 0.0948% (0.34 0.02 0.02) = 0.012% HG LEU 74 - HN SER 49 13.26 +/- 1.49 1.295% * 0.2411% (0.86 0.02 0.02) = 0.006% QD1 ILE 19 - HN SER 49 9.60 +/- 0.84 2.988% * 0.0948% (0.34 0.02 0.02) = 0.005% QG1 VAL 40 - HN SER 49 11.26 +/- 0.73 2.022% * 0.1246% (0.45 0.02 0.02) = 0.005% QG2 THR 96 - HN SER 49 15.06 +/- 0.63 0.800% * 0.2629% (0.94 0.02 0.02) = 0.004% HG3 LYS+ 66 - HN SER 49 12.01 +/- 2.25 4.802% * 0.0429% (0.15 0.02 0.02) = 0.004% HG12 ILE 19 - HN SER 49 10.67 +/- 1.49 2.353% * 0.0693% (0.25 0.02 0.02) = 0.003% QD1 ILE 68 - HN SER 49 12.95 +/- 1.25 1.390% * 0.1142% (0.41 0.02 0.02) = 0.003% HG3 LYS+ 44 - HN SER 49 9.25 +/- 0.57 3.514% * 0.0429% (0.15 0.02 0.02) = 0.003% QG2 VAL 94 - HN SER 49 13.74 +/- 1.17 1.065% * 0.0773% (0.28 0.02 0.02) = 0.002% QG2 ILE 68 - HN SER 49 14.98 +/- 0.84 0.831% * 0.0773% (0.28 0.02 0.02) = 0.001% Distance limit 4.03 A violated in 0 structures by 0.01 A, kept. Peak 926 (7.27, 8.23, 114.86 ppm): 1 chemical-shift based assignment, quality = 0.196, support = 6.01, residual support = 53.3: * T HN ILE 48 - HN SER 49 2.78 +/- 0.21 100.000% *100.0000% (0.20 10.00 6.01 53.31) = 100.000% kept Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 927 (3.96, 8.23, 114.86 ppm): 3 chemical-shift based assignments, quality = 0.472, support = 0.02, residual support = 0.02: HA1 GLY 114 - HN SER 49 18.85 +/- 6.96 34.729% * 43.8022% (0.56 0.02 0.02) = 43.883% kept HA LEU 74 - HN SER 49 15.86 +/- 1.25 41.075% * 34.6865% (0.45 0.02 0.02) = 41.102% kept HA1 GLY 92 - HN SER 49 20.02 +/- 2.09 24.196% * 21.5112% (0.28 0.02 0.02) = 15.015% kept Distance limit 3.94 A violated in 20 structures by 9.47 A, eliminated. Peak unassigned. Peak 928 (0.37, 8.23, 114.86 ppm): 2 chemical-shift based assignments, quality = 0.154, support = 6.2, residual support = 53.3: * QD1 ILE 48 - HN SER 49 4.50 +/- 0.56 53.501% * 47.7982% (0.15 5.93 53.31) = 51.303% kept HG12 ILE 48 - HN SER 49 4.77 +/- 0.44 46.499% * 52.2018% (0.15 6.48 53.31) = 48.697% kept Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 929 (8.16, 8.16, 114.88 ppm): 1 diagonal assignment: * HN SER 41 - HN SER 41 (0.92) kept Peak 930 (3.81, 8.16, 114.88 ppm): 5 chemical-shift based assignments, quality = 0.999, support = 3.22, residual support = 6.43: * O HB3 SER 41 - HN SER 41 2.70 +/- 0.37 98.529% * 99.7010% (1.00 10.0 3.22 6.43) = 99.999% kept HD3 PRO 86 - HN SER 41 18.09 +/- 2.03 0.743% * 0.0798% (0.80 1.0 0.02 0.02) = 0.001% HD3 PRO 112 - HN SER 41 23.26 +/- 4.19 0.235% * 0.0943% (0.94 1.0 0.02 0.02) = 0.000% HD3 PRO 116 - HN SER 41 24.48 +/- 5.99 0.258% * 0.0724% (0.73 1.0 0.02 0.02) = 0.000% HA2 GLY 92 - HN SER 41 21.57 +/- 2.79 0.235% * 0.0525% (0.53 1.0 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 931 (4.78, 8.16, 114.88 ppm): 2 chemical-shift based assignments, quality = 0.791, support = 0.02, residual support = 0.02: HA ASN 15 - HN SER 41 20.84 +/- 1.73 42.559% * 84.3785% (0.94 0.02 0.02) = 80.008% kept HA LEU 23 - HN SER 41 18.68 +/- 0.78 57.441% * 15.6215% (0.17 0.02 0.02) = 19.992% kept Distance limit 4.18 A violated in 20 structures by 13.13 A, eliminated. Peak unassigned. Peak 932 (7.72, 8.16, 114.88 ppm): 2 chemical-shift based assignments, quality = 0.896, support = 3.0, residual support = 12.5: * T HN ALA 42 - HN SER 41 2.52 +/- 0.13 99.885% * 99.9279% (0.90 10.00 3.00 12.47) = 100.000% kept HN VAL 13 - HN SER 41 25.00 +/- 1.99 0.115% * 0.0721% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 933 (8.70, 8.16, 114.88 ppm): 1 chemical-shift based assignment, quality = 0.763, support = 5.4, residual support = 37.2: * T HN VAL 40 - HN SER 41 2.60 +/- 0.15 100.000% *100.0000% (0.76 10.00 5.40 37.20) = 100.000% kept Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 934 (4.23, 8.16, 114.88 ppm): 15 chemical-shift based assignments, quality = 0.79, support = 2.54, residual support = 8.63: HA ALA 42 - HN SER 41 5.10 +/- 0.11 32.062% * 68.7838% (1.00 2.74 12.47) = 67.740% kept HA ASN 76 - HN SER 41 4.60 +/- 1.39 47.446% * 20.3755% (0.37 2.15 0.62) = 29.694% kept HA GLU- 75 - HN SER 41 7.85 +/- 1.00 11.760% * 6.8909% (0.14 2.02 0.02) = 2.489% kept HA SER 49 - HN SER 41 15.12 +/- 0.56 1.231% * 0.5028% (1.00 0.02 0.02) = 0.019% HB3 SER 49 - HN SER 41 13.62 +/- 1.12 1.694% * 0.2323% (0.46 0.02 0.02) = 0.012% HA PRO 59 - HN SER 41 18.73 +/- 1.95 0.790% * 0.3461% (0.69 0.02 0.02) = 0.008% HA ASP- 82 - HN SER 41 12.24 +/- 0.43 2.257% * 0.1122% (0.22 0.02 0.02) = 0.008% HA GLU- 109 - HN SER 41 25.00 +/- 3.90 0.363% * 0.4652% (0.92 0.02 0.02) = 0.005% HA GLU- 54 - HN SER 41 23.36 +/- 2.17 0.358% * 0.4652% (0.92 0.02 0.02) = 0.005% HA LYS+ 108 - HN SER 41 24.78 +/- 4.06 0.347% * 0.4652% (0.92 0.02 0.02) = 0.005% HA GLU- 10 - HN SER 41 24.17 +/- 2.51 0.339% * 0.4652% (0.92 0.02 0.02) = 0.005% HA GLU- 12 - HN SER 41 24.44 +/- 1.67 0.306% * 0.3260% (0.65 0.02 0.02) = 0.003% HA ALA 11 - HN SER 41 23.68 +/- 2.70 0.367% * 0.2259% (0.45 0.02 0.02) = 0.003% HA ASN 119 - HN SER 41 27.00 +/- 7.29 0.367% * 0.1719% (0.34 0.02 0.02) = 0.002% HA GLU- 107 - HN SER 41 24.76 +/- 3.18 0.313% * 0.1719% (0.34 0.02 0.02) = 0.002% Distance limit 4.25 A violated in 0 structures by 0.08 A, kept. Peak 935 (2.48, 8.16, 114.88 ppm): 6 chemical-shift based assignments, quality = 0.893, support = 4.77, residual support = 37.0: * HB VAL 40 - HN SER 41 2.99 +/- 0.24 89.575% * 91.8858% (0.90 4.80 37.20) = 99.341% kept HG3 GLU- 45 - HN SER 41 7.03 +/- 0.66 7.491% * 7.1811% (0.45 0.75 0.02) = 0.649% kept HG3 PRO 35 - HN SER 41 12.15 +/- 1.48 1.885% * 0.3420% (0.80 0.02 0.02) = 0.008% HG2 PRO 112 - HN SER 41 22.54 +/- 4.90 0.310% * 0.1831% (0.43 0.02 0.02) = 0.001% HG3 MET 118 - HN SER 41 28.41 +/- 6.32 0.155% * 0.3420% (0.80 0.02 0.02) = 0.001% HB3 PRO 59 - HN SER 41 17.47 +/- 2.16 0.583% * 0.0659% (0.15 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 936 (0.74, 8.16, 114.88 ppm): 8 chemical-shift based assignments, quality = 0.895, support = 4.58, residual support = 37.1: * QG1 VAL 40 - HN SER 41 3.23 +/- 0.50 63.658% * 97.4788% (0.90 4.59 37.20) = 99.766% kept HG3 LYS+ 44 - HN SER 41 5.48 +/- 0.51 17.294% * 0.4645% (0.98 0.02 0.02) = 0.129% kept QG2 VAL 65 - HN SER 41 11.05 +/- 2.10 4.180% * 0.4573% (0.96 0.02 0.02) = 0.031% HG LEU 74 - HN SER 41 7.15 +/- 1.36 7.694% * 0.2307% (0.49 0.02 0.02) = 0.029% HG3 LYS+ 66 - HN SER 41 10.41 +/- 1.48 3.024% * 0.4645% (0.98 0.02 0.02) = 0.023% QD1 ILE 68 - HN SER 41 11.12 +/- 1.30 1.911% * 0.4375% (0.92 0.02 0.02) = 0.013% QG2 ILE 48 - HN SER 41 11.90 +/- 0.64 1.563% * 0.2819% (0.59 0.02 0.02) = 0.007% QG2 ILE 101 - HN SER 41 16.10 +/- 1.27 0.677% * 0.1848% (0.39 0.02 0.02) = 0.002% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 937 (1.37, 8.16, 114.88 ppm): 7 chemical-shift based assignments, quality = 0.645, support = 3.44, residual support = 6.82: * QG2 THR 39 - HN SER 41 4.09 +/- 0.63 81.456% * 95.6235% (0.65 3.44 6.83) = 99.831% kept HG2 LYS+ 78 - HN SER 41 9.99 +/- 0.96 6.751% * 0.7175% (0.83 0.02 0.02) = 0.062% HG3 LYS+ 81 - HN SER 41 11.75 +/- 1.48 4.199% * 0.7451% (0.87 0.02 0.02) = 0.040% HB3 LEU 17 - HN SER 41 14.58 +/- 2.04 2.298% * 0.8126% (0.94 0.02 0.02) = 0.024% HB3 LYS+ 20 - HN SER 41 15.29 +/- 1.00 1.848% * 0.8590% (1.00 0.02 0.02) = 0.020% HG13 ILE 68 - HN SER 41 13.66 +/- 0.87 2.544% * 0.3851% (0.45 0.02 0.02) = 0.013% QB ALA 11 - HN SER 41 19.43 +/- 2.53 0.904% * 0.8571% (1.00 0.02 0.02) = 0.010% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 938 (8.81, 8.82, 115.02 ppm): 1 diagonal assignment: * HN ASN 57 - HN ASN 57 (0.86) kept Peak 940 (4.38, 8.82, 115.02 ppm): 12 chemical-shift based assignments, quality = 0.439, support = 3.26, residual support = 21.0: * O HA ASN 57 - HN ASN 57 2.52 +/- 0.29 79.548% * 98.2527% (0.44 10.0 3.26 20.99) = 99.961% kept HA TRP 51 - HN ASN 57 7.75 +/- 2.06 5.205% * 0.2073% (0.93 1.0 0.02 0.02) = 0.014% HA LYS+ 60 - HN ASN 57 8.72 +/- 1.60 3.605% * 0.2115% (0.95 1.0 0.02 0.02) = 0.010% HB THR 61 - HN ASN 57 11.24 +/- 2.95 2.418% * 0.1675% (0.75 1.0 0.02 0.02) = 0.005% HA2 GLY 26 - HN ASN 57 12.26 +/- 3.44 2.232% * 0.1418% (0.63 1.0 0.02 0.02) = 0.004% HA SER 27 - HN ASN 57 14.07 +/- 2.54 0.701% * 0.2192% (0.98 1.0 0.02 0.02) = 0.002% HA PRO 112 - HN ASN 57 14.27 +/- 7.22 3.984% * 0.0384% (0.17 1.0 0.02 0.02) = 0.002% HA PRO 104 - HN ASN 57 15.66 +/- 3.96 1.737% * 0.0676% (0.30 1.0 0.02 0.02) = 0.002% HA ALA 37 - HN ASN 57 23.76 +/- 3.70 0.203% * 0.2187% (0.98 1.0 0.02 0.02) = 0.001% HA ALA 91 - HN ASN 57 26.45 +/- 4.19 0.097% * 0.2023% (0.90 1.0 0.02 0.02) = 0.000% HA SER 88 - HN ASN 57 25.07 +/- 3.55 0.094% * 0.1831% (0.82 1.0 0.02 0.02) = 0.000% HA THR 95 - HN ASN 57 20.97 +/- 2.05 0.175% * 0.0901% (0.40 1.0 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 941 (2.11, 8.82, 115.02 ppm): 13 chemical-shift based assignments, quality = 0.939, support = 3.84, residual support = 18.6: * HB2 GLU- 56 - HN ASN 57 3.85 +/- 0.51 65.128% * 96.0954% (0.94 3.85 18.65) = 99.811% kept HG2 PRO 112 - HN ASN 57 13.53 +/- 7.12 10.347% * 0.4543% (0.86 0.02 0.02) = 0.075% HB VAL 65 - HN ASN 57 10.37 +/- 2.12 5.157% * 0.3625% (0.68 0.02 0.02) = 0.030% HB VAL 105 - HN ASN 57 16.44 +/- 4.78 3.460% * 0.4034% (0.76 0.02 0.02) = 0.022% HB3 LEU 43 - HN ASN 57 16.00 +/- 2.58 1.708% * 0.5231% (0.99 0.02 0.02) = 0.014% HG2 GLU- 45 - HN ASN 57 14.89 +/- 3.20 2.169% * 0.2988% (0.56 0.02 0.02) = 0.010% HB2 LYS+ 110 - HN ASN 57 15.35 +/- 5.48 4.009% * 0.1467% (0.28 0.02 0.02) = 0.009% HB2 MET 118 - HN ASN 57 20.48 +/- 8.10 2.249% * 0.2569% (0.48 0.02 0.02) = 0.009% HB3 GLU- 75 - HN ASN 57 23.04 +/- 3.53 0.681% * 0.5052% (0.95 0.02 0.02) = 0.005% HD3 LYS+ 110 - HN ASN 57 16.27 +/- 5.39 2.300% * 0.1175% (0.22 0.02 0.02) = 0.004% HB2 ASP- 28 - HN ASN 57 15.18 +/- 1.89 1.423% * 0.1467% (0.28 0.02 0.02) = 0.003% HB VAL 125 - HN ASN 57 24.30 +/- 8.88 1.036% * 0.1800% (0.34 0.02 0.02) = 0.003% HB VAL 87 - HN ASN 57 24.38 +/- 2.57 0.332% * 0.5094% (0.96 0.02 0.02) = 0.003% Distance limit 4.11 A violated in 0 structures by 0.08 A, kept. Peak 942 (2.88, 8.82, 115.02 ppm): 2 chemical-shift based assignments, quality = 0.307, support = 4.08, residual support = 21.0: * O HB3 ASN 57 - HN ASN 57 3.38 +/- 0.60 99.737% * 99.9193% (0.31 10.0 4.08 20.99) = 100.000% kept HE3 LYS+ 81 - HN ASN 57 28.64 +/- 3.06 0.263% * 0.0807% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 943 (8.23, 8.82, 115.02 ppm): 11 chemical-shift based assignments, quality = 0.892, support = 2.86, residual support = 14.9: * T HN GLY 58 - HN ASN 57 2.75 +/- 0.65 80.287% * 99.3069% (0.89 10.00 2.86 14.87) = 99.984% kept HN SER 49 - HN ASN 57 10.22 +/- 3.23 6.510% * 0.1085% (0.98 1.00 0.02 0.02) = 0.009% HN ASP- 115 - HN ASN 57 16.68 +/- 8.07 6.812% * 0.0219% (0.20 1.00 0.02 0.02) = 0.002% HN VAL 105 - HN ASN 57 15.44 +/- 3.99 1.238% * 0.0804% (0.72 1.00 0.02 0.02) = 0.001% HN GLU- 45 - HN ASN 57 14.11 +/- 2.88 1.527% * 0.0539% (0.48 1.00 0.02 0.02) = 0.001% HN LEU 67 - HN ASN 57 14.99 +/- 2.17 0.719% * 0.0887% (0.80 1.00 0.02 0.02) = 0.001% HN GLU- 12 - HN ASN 57 18.73 +/- 3.57 0.576% * 0.0761% (0.68 1.00 0.02 0.02) = 0.001% HN ALA 11 - HN ASN 57 19.65 +/- 4.27 0.657% * 0.0627% (0.56 1.00 0.02 0.02) = 0.001% HN THR 106 - HN ASN 57 16.64 +/- 4.62 1.161% * 0.0276% (0.25 1.00 0.02 0.02) = 0.000% HN VAL 94 - HN ASN 57 21.74 +/- 2.91 0.303% * 0.0846% (0.76 1.00 0.02 0.02) = 0.000% HN LYS+ 81 - HN ASN 57 23.98 +/- 2.68 0.211% * 0.0887% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 945 (1.96, 8.82, 115.02 ppm): 15 chemical-shift based assignments, quality = 0.567, support = 3.06, residual support = 12.3: * HB3 GLU- 56 - HN ASN 57 3.99 +/- 0.87 38.427% * 54.7310% (0.45 3.86 18.65) = 65.208% kept HB3 LYS+ 55 - HN ASN 57 5.06 +/- 1.09 27.618% * 40.1577% (0.80 1.59 0.45) = 34.388% kept HG3 PRO 116 - HN ASN 57 15.57 +/- 8.72 8.609% * 0.6314% (0.99 0.02 0.02) = 0.169% kept HG2 PRO 112 - HN ASN 57 13.53 +/- 7.12 6.507% * 0.2625% (0.41 0.02 0.02) = 0.053% HB2 PRO 116 - HN ASN 57 16.85 +/- 8.75 6.839% * 0.1953% (0.31 0.02 0.02) = 0.041% HB3 GLU- 109 - HN ASN 57 16.60 +/- 4.83 2.073% * 0.6203% (0.98 0.02 0.02) = 0.040% HG3 PRO 31 - HN ASN 57 16.53 +/- 3.89 1.779% * 0.5285% (0.83 0.02 0.02) = 0.029% HB VAL 13 - HN ASN 57 19.19 +/- 5.27 1.048% * 0.6328% (1.00 0.02 0.02) = 0.021% HG3 PRO 104 - HN ASN 57 15.72 +/- 4.11 1.460% * 0.3583% (0.56 0.02 0.02) = 0.016% HB2 PRO 35 - HN ASN 57 21.96 +/- 3.82 0.548% * 0.6203% (0.98 0.02 0.02) = 0.011% HB2 LYS+ 108 - HN ASN 57 15.81 +/- 5.40 3.320% * 0.0976% (0.15 0.02 0.02) = 0.010% HB VAL 73 - HN ASN 57 19.65 +/- 2.95 0.449% * 0.4094% (0.64 0.02 0.02) = 0.006% HB2 GLU- 10 - HN ASN 57 20.09 +/- 4.99 0.711% * 0.1953% (0.31 0.02 0.02) = 0.004% HB2 GLU- 75 - HN ASN 57 23.34 +/- 3.42 0.322% * 0.3838% (0.60 0.02 0.02) = 0.004% HB2 PRO 86 - HN ASN 57 23.37 +/- 3.00 0.290% * 0.1759% (0.28 0.02 0.02) = 0.002% Distance limit 4.31 A violated in 0 structures by 0.01 A, kept. Peak 946 (2.32, 8.82, 115.02 ppm): 6 chemical-shift based assignments, quality = 0.31, support = 3.97, residual support = 18.5: * HG3 GLU- 56 - HN ASN 57 4.40 +/- 0.62 60.715% * 94.3183% (0.31 4.00 18.65) = 99.310% kept HG2 PRO 112 - HN ASN 57 13.53 +/- 7.12 14.518% * 1.3530% (0.88 0.02 0.02) = 0.341% kept HB3 PRO 116 - HN ASN 57 16.80 +/- 8.75 15.194% * 0.7435% (0.48 0.02 0.02) = 0.196% kept HG2 GLU- 64 - HN ASN 57 10.40 +/- 1.96 8.349% * 0.8648% (0.56 0.02 0.02) = 0.125% kept HB2 TYR 83 - HN ASN 57 21.01 +/- 2.75 0.759% * 1.2231% (0.80 0.02 0.02) = 0.016% HB3 PRO 86 - HN ASN 57 23.93 +/- 2.80 0.465% * 1.4972% (0.98 0.02 0.02) = 0.012% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 947 (7.27, 7.30, 114.60 ppm): 1 diagonal assignment: * HN ILE 48 - HN ILE 48 (0.28) kept Peak 948 (0.38, 7.30, 114.60 ppm): 4 chemical-shift based assignments, quality = 0.341, support = 6.96, residual support = 202.8: QD1 ILE 48 - HN ILE 48 3.15 +/- 0.58 48.232% * 49.3567% (0.34 6.87 202.84) = 50.206% kept * HG12 ILE 48 - HN ILE 48 3.24 +/- 0.74 46.650% * 50.6101% (0.34 7.05 202.84) = 49.792% kept QD1 ILE 48 - HZ2 TRP 51 8.41 +/- 0.84 2.769% * 0.0166% (0.04 0.02 0.02) = 0.001% HG12 ILE 48 - HZ2 TRP 51 9.60 +/- 1.85 2.349% * 0.0166% (0.04 0.02 0.02) = 0.001% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 949 (1.72, 7.30, 114.60 ppm): 8 chemical-shift based assignments, quality = 0.485, support = 6.84, residual support = 202.5: * O HB ILE 48 - HN ILE 48 2.47 +/- 0.26 68.817% * 99.0630% (0.49 10.0 6.85 202.84) = 99.782% kept HB3 LEU 23 - HZ2 TRP 51 5.07 +/- 1.72 25.216% * 0.5764% (0.04 1.0 1.43 56.89) = 0.213% kept HB2 GLN 16 - HN ILE 48 11.51 +/- 2.89 1.083% * 0.1879% (0.92 1.0 0.02 0.02) = 0.003% HB2 LYS+ 117 - HN ILE 48 18.75 +/- 7.28 1.246% * 0.0628% (0.31 1.0 0.02 0.02) = 0.001% HB3 LEU 23 - HN ILE 48 11.57 +/- 1.09 0.724% * 0.0694% (0.34 1.0 0.02 0.02) = 0.001% HB ILE 48 - HZ2 TRP 51 10.43 +/- 1.15 1.228% * 0.0115% (0.06 1.0 0.02 0.02) = 0.000% HB2 GLN 16 - HZ2 TRP 51 13.14 +/- 1.99 0.535% * 0.0217% (0.11 1.0 0.02 0.51) = 0.000% HB2 LYS+ 117 - HZ2 TRP 51 17.79 +/- 5.98 1.151% * 0.0073% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 950 (1.46, 7.30, 114.60 ppm): 26 chemical-shift based assignments, quality = 0.952, support = 6.95, residual support = 200.3: * HG13 ILE 48 - HN ILE 48 2.41 +/- 0.74 44.583% * 91.0530% (0.96 7.01 202.84) = 98.651% kept HG3 PRO 52 - HZ2 TRP 51 7.36 +/- 2.02 7.817% * 4.3028% (0.09 3.45 20.36) = 0.817% kept HB3 LYS+ 44 - HN ILE 48 6.35 +/- 0.65 5.061% * 2.2796% (0.22 0.76 0.02) = 0.280% kept HG3 LYS+ 55 - HZ2 TRP 51 7.02 +/- 3.34 10.980% * 0.7295% (0.03 1.88 4.86) = 0.195% kept HG2 PRO 59 - HN ILE 48 8.61 +/- 1.99 2.255% * 0.2686% (1.00 0.02 0.89) = 0.015% HG3 LYS+ 60 - HN ILE 48 9.13 +/- 0.97 1.346% * 0.2686% (1.00 0.02 4.68) = 0.009% HG2 PRO 59 - HZ2 TRP 51 6.35 +/- 1.70 8.857% * 0.0311% (0.12 0.02 3.22) = 0.007% HG3 LYS+ 55 - HN ILE 48 10.42 +/- 3.21 3.956% * 0.0671% (0.25 0.02 0.02) = 0.006% HB3 LEU 67 - HN ILE 48 9.97 +/- 1.23 1.140% * 0.1954% (0.73 0.02 0.02) = 0.005% HG3 PRO 52 - HN ILE 48 10.64 +/- 0.55 0.913% * 0.2155% (0.80 0.02 0.02) = 0.005% QG2 THR 38 - HN ILE 48 7.69 +/- 0.63 2.435% * 0.0415% (0.15 0.02 0.02) = 0.002% HG3 LYS+ 113 - HN ILE 48 17.75 +/- 7.16 0.666% * 0.0831% (0.31 0.02 0.02) = 0.001% HG13 ILE 48 - HZ2 TRP 51 9.01 +/- 1.24 1.518% * 0.0301% (0.11 0.02 0.02) = 0.001% HG3 LYS+ 60 - HZ2 TRP 51 9.81 +/- 1.54 1.193% * 0.0311% (0.12 0.02 0.02) = 0.001% HG LEU 90 - HN ILE 48 20.42 +/- 3.16 0.175% * 0.1416% (0.53 0.02 0.02) = 0.001% HD3 LYS+ 113 - HN ILE 48 18.07 +/- 6.74 0.386% * 0.0599% (0.22 0.02 0.02) = 0.001% HG3 ARG+ 22 - HN ILE 48 14.41 +/- 0.57 0.336% * 0.0671% (0.25 0.02 0.02) = 0.001% HB3 LEU 67 - HZ2 TRP 51 12.05 +/- 1.73 0.790% * 0.0226% (0.08 0.02 0.02) = 0.000% HG3 ARG+ 22 - HZ2 TRP 51 9.53 +/- 1.28 1.695% * 0.0078% (0.03 0.02 0.02) = 0.000% QB ALA 70 - HN ILE 48 16.35 +/- 0.95 0.225% * 0.0533% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 113 - HZ2 TRP 51 14.62 +/- 6.63 0.828% * 0.0096% (0.04 0.02 0.02) = 0.000% HD3 LYS+ 113 - HZ2 TRP 51 15.21 +/- 6.37 1.137% * 0.0069% (0.03 0.02 0.02) = 0.000% HB3 LYS+ 44 - HZ2 TRP 51 12.19 +/- 1.72 0.850% * 0.0069% (0.03 0.02 0.02) = 0.000% QG2 THR 38 - HZ2 TRP 51 13.44 +/- 0.90 0.454% * 0.0048% (0.02 0.02 0.02) = 0.000% HG LEU 90 - HZ2 TRP 51 22.35 +/- 3.13 0.126% * 0.0164% (0.06 0.02 0.02) = 0.000% QB ALA 70 - HZ2 TRP 51 15.99 +/- 1.81 0.277% * 0.0062% (0.02 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 951 (8.23, 7.30, 114.60 ppm): 22 chemical-shift based assignments, quality = 0.933, support = 5.84, residual support = 52.0: * HN SER 49 - HN ILE 48 2.78 +/- 0.21 56.405% * 76.4703% (0.94 6.01 53.31) = 96.654% kept HN GLU- 45 - HN ILE 48 5.01 +/- 0.26 10.245% * 7.7836% (0.57 1.02 25.31) = 1.787% kept HN GLY 58 - HN ILE 48 8.69 +/- 1.98 3.966% * 13.3132% (0.83 1.18 0.46) = 1.183% kept HN GLY 58 - HZ2 TRP 51 5.57 +/- 1.38 16.361% * 0.9759% (0.10 0.75 10.65) = 0.358% kept HN LEU 67 - HN ILE 48 9.25 +/- 1.06 1.739% * 0.1955% (0.73 0.02 0.02) = 0.008% HN SER 49 - HZ2 TRP 51 10.61 +/- 1.36 2.435% * 0.0295% (0.11 0.02 0.02) = 0.002% HN VAL 94 - HN ILE 48 17.40 +/- 1.70 0.260% * 0.2249% (0.83 0.02 0.02) = 0.001% HN LYS+ 81 - HN ILE 48 16.38 +/- 0.89 0.286% * 0.1955% (0.73 0.02 0.02) = 0.001% HN VAL 105 - HN ILE 48 18.30 +/- 2.73 0.258% * 0.2156% (0.80 0.02 0.02) = 0.001% HN ALA 11 - HN ILE 48 18.75 +/- 3.04 0.296% * 0.1742% (0.65 0.02 0.02) = 0.001% HN VAL 105 - HZ2 TRP 51 11.12 +/- 2.91 1.926% * 0.0249% (0.09 0.02 0.02) = 0.001% HN GLU- 12 - HN ILE 48 17.67 +/- 2.37 0.271% * 0.1633% (0.61 0.02 0.02) = 0.001% HN LEU 67 - HZ2 TRP 51 11.18 +/- 1.60 1.192% * 0.0226% (0.08 0.02 0.02) = 0.001% HN ASP- 115 - HN ILE 48 19.12 +/- 6.38 0.401% * 0.0415% (0.15 0.02 0.02) = 0.000% HN THR 106 - HN ILE 48 19.33 +/- 3.44 0.282% * 0.0533% (0.20 0.02 0.02) = 0.000% HN GLU- 45 - HZ2 TRP 51 13.17 +/- 1.11 0.639% * 0.0176% (0.07 0.02 0.02) = 0.000% HN ALA 11 - HZ2 TRP 51 17.99 +/- 4.66 0.479% * 0.0202% (0.07 0.02 0.02) = 0.000% HN THR 106 - HZ2 TRP 51 12.43 +/- 3.43 1.440% * 0.0062% (0.02 0.02 0.02) = 0.000% HN VAL 94 - HZ2 TRP 51 18.37 +/- 2.22 0.235% * 0.0260% (0.10 0.02 0.02) = 0.000% HN GLU- 12 - HZ2 TRP 51 17.65 +/- 3.33 0.303% * 0.0189% (0.07 0.02 0.02) = 0.000% HN LYS+ 81 - HZ2 TRP 51 21.07 +/- 1.36 0.143% * 0.0226% (0.08 0.02 0.02) = 0.000% HN ASP- 115 - HZ2 TRP 51 16.67 +/- 5.25 0.437% * 0.0048% (0.02 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 952 (0.71, 7.30, 114.60 ppm): 28 chemical-shift based assignments, quality = 0.79, support = 7.12, residual support = 177.3: * QG2 ILE 48 - HN ILE 48 3.60 +/- 0.24 19.786% * 72.5543% (0.83 7.92 202.84) = 87.263% kept QG1 VAL 65 - HN ILE 48 5.24 +/- 1.56 12.276% * 11.5212% (0.61 1.72 2.47) = 8.597% kept QG2 VAL 65 - HN ILE 48 6.05 +/- 1.33 5.758% * 6.6470% (0.53 1.14 2.47) = 2.326% kept HG3 LYS+ 44 - HN ILE 48 7.05 +/- 0.59 3.058% * 7.6853% (0.28 2.50 0.02) = 1.429% kept QG2 ILE 101 - HZ2 TRP 51 5.46 +/- 1.80 13.260% * 0.3676% (0.10 0.33 9.24) = 0.296% kept QG2 VAL 65 - HZ2 TRP 51 5.23 +/- 2.53 14.517% * 0.0135% (0.06 0.02 0.02) = 0.012% HG LEU 74 - HN ILE 48 11.14 +/- 1.58 0.824% * 0.2170% (0.98 0.02 0.02) = 0.011% QG1 VAL 40 - HN ILE 48 9.51 +/- 0.79 1.147% * 0.1432% (0.65 0.02 0.02) = 0.010% QG2 ILE 101 - HN ILE 48 11.43 +/- 1.87 0.836% * 0.1904% (0.86 0.02 0.02) = 0.010% HG3 LYS+ 66 - HN ILE 48 9.47 +/- 2.11 2.398% * 0.0616% (0.28 0.02 0.02) = 0.009% QG1 VAL 65 - HZ2 TRP 51 6.29 +/- 2.33 7.957% * 0.0155% (0.07 0.02 0.02) = 0.008% QD1 ILE 68 - HN ILE 48 10.97 +/- 1.21 0.835% * 0.1343% (0.61 0.02 0.02) = 0.007% QD1 ILE 68 - HZ2 TRP 51 9.06 +/- 2.01 6.520% * 0.0155% (0.07 0.02 0.02) = 0.006% QG2 THR 96 - HN ILE 48 13.92 +/- 0.76 0.370% * 0.1773% (0.80 0.02 0.02) = 0.004% QD1 ILE 19 - HN ILE 48 9.37 +/- 0.80 1.288% * 0.0438% (0.20 0.02 0.02) = 0.003% QG2 ILE 48 - HZ2 TRP 51 8.33 +/- 1.33 2.199% * 0.0212% (0.10 0.02 0.02) = 0.003% HG12 ILE 19 - HN ILE 48 10.49 +/- 1.31 0.999% * 0.0300% (0.14 0.02 0.02) = 0.002% QG2 ILE 68 - HN ILE 48 13.02 +/- 0.84 0.462% * 0.0342% (0.15 0.02 0.02) = 0.001% QG2 VAL 94 - HN ILE 48 13.59 +/- 1.21 0.447% * 0.0342% (0.15 0.02 0.02) = 0.001% QG2 THR 96 - HZ2 TRP 51 12.67 +/- 1.47 0.554% * 0.0205% (0.09 0.02 0.02) = 0.001% HG LEU 74 - HZ2 TRP 51 13.91 +/- 1.83 0.423% * 0.0251% (0.11 0.02 0.02) = 0.001% QG1 VAL 40 - HZ2 TRP 51 13.37 +/- 1.61 0.489% * 0.0166% (0.07 0.02 0.02) = 0.000% HG3 LYS+ 66 - HZ2 TRP 51 11.12 +/- 1.76 0.731% * 0.0071% (0.03 0.02 0.02) = 0.000% HG3 LYS+ 44 - HZ2 TRP 51 12.76 +/- 1.71 0.630% * 0.0071% (0.03 0.02 0.02) = 0.000% QG2 ILE 68 - HZ2 TRP 51 11.52 +/- 1.69 0.916% * 0.0040% (0.02 0.02 0.02) = 0.000% QD1 ILE 19 - HZ2 TRP 51 12.96 +/- 0.90 0.470% * 0.0051% (0.02 0.02 0.02) = 0.000% QG2 VAL 94 - HZ2 TRP 51 14.08 +/- 2.21 0.482% * 0.0040% (0.02 0.02 0.02) = 0.000% HG12 ILE 19 - HZ2 TRP 51 14.25 +/- 1.22 0.368% * 0.0035% (0.02 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 953 (3.41, 7.30, 114.60 ppm): 4 chemical-shift based assignments, quality = 0.485, support = 7.64, residual support = 201.9: * O HA ILE 48 - HN ILE 48 2.76 +/- 0.07 79.478% * 96.7451% (0.49 10.0 7.67 202.84) = 99.469% kept HA VAL 62 - HN ILE 48 5.75 +/- 1.23 12.658% * 3.2391% (0.20 1.0 1.65 20.81) = 0.530% kept HA ILE 48 - HZ2 TRP 51 7.83 +/- 1.07 4.357% * 0.0112% (0.06 1.0 0.02 0.02) = 0.001% HA VAL 62 - HZ2 TRP 51 9.86 +/- 2.20 3.508% * 0.0046% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 954 (2.13, 7.30, 114.60 ppm): 22 chemical-shift based assignments, quality = 0.534, support = 6.55, residual support = 40.4: * HB VAL 47 - HN ILE 48 3.36 +/- 0.72 44.609% * 58.5959% (0.49 7.09 42.44) = 88.386% kept HG2 GLU- 45 - HN ILE 48 6.38 +/- 0.49 8.693% * 38.2116% (0.92 2.44 25.31) = 11.232% kept HG2 PRO 112 - HZ2 TRP 51 11.32 +/- 5.76 8.645% * 0.8832% (0.11 0.49 0.10) = 0.258% kept HB2 GLU- 56 - HZ2 TRP 51 9.05 +/- 2.67 6.522% * 0.2155% (0.06 0.21 0.02) = 0.048% HB2 GLU- 56 - HN ILE 48 11.56 +/- 2.97 3.149% * 0.1786% (0.53 0.02 0.02) = 0.019% HB3 LEU 43 - HN ILE 48 7.94 +/- 0.52 4.376% * 0.0944% (0.28 0.02 0.02) = 0.014% HB2 ASP- 28 - HN ILE 48 14.32 +/- 1.20 0.824% * 0.3364% (0.99 0.02 0.02) = 0.009% HG2 PRO 112 - HN ILE 48 15.95 +/- 4.97 0.860% * 0.3085% (0.91 0.02 0.02) = 0.009% HB3 GLU- 75 - HN ILE 48 16.41 +/- 1.91 0.527% * 0.2697% (0.79 0.02 0.02) = 0.005% HB VAL 105 - HN ILE 48 19.19 +/- 3.59 0.453% * 0.2594% (0.76 0.02 0.02) = 0.004% HB2 ASP- 28 - HZ2 TRP 51 11.29 +/- 1.80 2.356% * 0.0389% (0.11 0.02 0.02) = 0.003% HB3 LYS+ 78 - HN ILE 48 17.45 +/- 1.15 0.416% * 0.2196% (0.65 0.02 0.02) = 0.003% HB VAL 47 - HZ2 TRP 51 8.54 +/- 0.96 4.453% * 0.0191% (0.06 0.02 10.28) = 0.003% HB VAL 87 - HN ILE 48 20.92 +/- 2.80 0.307% * 0.1652% (0.49 0.02 0.02) = 0.002% HB VAL 105 - HZ2 TRP 51 12.12 +/- 3.76 1.669% * 0.0300% (0.09 0.02 0.02) = 0.002% HG2 PRO 104 - HZ2 TRP 51 11.29 +/- 4.31 8.976% * 0.0053% (0.02 0.02 0.02) = 0.002% HG2 GLU- 45 - HZ2 TRP 51 14.70 +/- 1.22 0.790% * 0.0363% (0.11 0.02 0.02) = 0.001% HG2 PRO 104 - HN ILE 48 18.63 +/- 4.33 0.519% * 0.0459% (0.14 0.02 0.02) = 0.001% HB3 LEU 43 - HZ2 TRP 51 13.45 +/- 1.41 1.024% * 0.0109% (0.03 0.02 0.02) = 0.000% HB3 GLU- 75 - HZ2 TRP 51 19.56 +/- 2.46 0.314% * 0.0312% (0.09 0.02 0.02) = 0.000% HB3 LYS+ 78 - HZ2 TRP 51 21.09 +/- 1.39 0.231% * 0.0254% (0.07 0.02 0.02) = 0.000% HB VAL 87 - HZ2 TRP 51 21.34 +/- 2.93 0.288% * 0.0191% (0.06 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 955 (3.84, 7.30, 114.60 ppm): 20 chemical-shift based assignments, quality = 0.249, support = 3.65, residual support = 25.3: * HA GLU- 45 - HN ILE 48 3.61 +/- 0.16 74.024% * 90.2922% (0.25 3.66 25.31) = 99.830% kept HA LYS+ 117 - HN ILE 48 20.00 +/- 7.29 1.897% * 1.9407% (0.98 0.02 0.02) = 0.055% HA2 GLY 114 - HN ILE 48 18.06 +/- 6.54 1.752% * 0.9637% (0.49 0.02 0.02) = 0.025% HD3 PRO 116 - HN ILE 48 18.23 +/- 6.59 2.245% * 0.6111% (0.31 0.02 0.02) = 0.020% HB2 SER 85 - HN ILE 48 17.21 +/- 1.58 0.789% * 1.0417% (0.53 0.02 0.02) = 0.012% HB3 SER 27 - HN ILE 48 15.94 +/- 1.98 1.239% * 0.5505% (0.28 0.02 0.02) = 0.010% HB3 SER 88 - HN ILE 48 21.44 +/- 2.75 0.462% * 1.1209% (0.57 0.02 0.02) = 0.008% HB3 SER 77 - HN ILE 48 19.59 +/- 1.16 0.493% * 0.9637% (0.49 0.02 0.02) = 0.007% HB3 SER 27 - HZ2 TRP 51 10.83 +/- 2.21 6.300% * 0.0637% (0.03 0.02 0.02) = 0.006% HA2 GLY 92 - HN ILE 48 21.29 +/- 1.90 0.395% * 0.9637% (0.49 0.02 0.02) = 0.006% HD3 PRO 86 - HN ILE 48 18.90 +/- 2.27 0.690% * 0.4937% (0.25 0.02 0.02) = 0.005% HA LYS+ 117 - HZ2 TRP 51 19.33 +/- 5.37 1.257% * 0.2246% (0.11 0.02 0.02) = 0.004% HA2 GLY 114 - HZ2 TRP 51 15.44 +/- 5.48 1.969% * 0.1115% (0.06 0.02 0.02) = 0.003% HD3 PRO 116 - HZ2 TRP 51 16.31 +/- 5.52 2.154% * 0.0707% (0.04 0.02 0.02) = 0.002% HA GLU- 45 - HZ2 TRP 51 12.22 +/- 1.04 2.129% * 0.0571% (0.03 0.02 0.02) = 0.002% HB2 SER 85 - HZ2 TRP 51 17.87 +/- 1.61 0.685% * 0.1205% (0.06 0.02 0.02) = 0.001% HB3 SER 88 - HZ2 TRP 51 22.58 +/- 2.88 0.385% * 0.1297% (0.07 0.02 0.02) = 0.001% HA2 GLY 92 - HZ2 TRP 51 22.59 +/- 2.38 0.345% * 0.1115% (0.06 0.02 0.02) = 0.001% HB3 SER 77 - HZ2 TRP 51 23.76 +/- 1.79 0.289% * 0.1115% (0.06 0.02 0.02) = 0.000% HD3 PRO 86 - HZ2 TRP 51 19.90 +/- 1.60 0.499% * 0.0571% (0.03 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 956 (0.87, 7.30, 114.60 ppm): 16 chemical-shift based assignments, quality = 0.195, support = 6.9, residual support = 40.8: * QG1 VAL 47 - HN ILE 48 3.65 +/- 0.33 39.433% * 83.3823% (0.20 7.17 42.44) = 95.878% kept QG2 ILE 100 - HZ2 TRP 51 6.50 +/- 2.54 20.958% * 3.4104% (0.10 0.60 0.57) = 2.084% kept QD1 LEU 67 - HN ILE 48 7.58 +/- 1.28 5.383% * 6.8028% (0.15 0.75 0.02) = 1.068% kept QG1 VAL 47 - HZ2 TRP 51 5.37 +/- 0.73 12.710% * 1.7779% (0.02 1.32 10.28) = 0.659% kept QG2 ILE 100 - HN ILE 48 9.42 +/- 1.99 5.556% * 0.9820% (0.83 0.02 0.02) = 0.159% kept QG2 VAL 125 - HN ILE 48 21.43 +/- 7.29 2.167% * 1.0544% (0.90 0.02 0.02) = 0.067% QG1 VAL 80 - HN ILE 48 10.06 +/- 1.01 2.074% * 0.6656% (0.57 0.02 0.02) = 0.040% QG2 VAL 40 - HN ILE 48 10.51 +/- 0.57 1.695% * 0.2932% (0.25 0.02 0.02) = 0.014% QD1 LEU 90 - HN ILE 48 17.30 +/- 3.13 0.518% * 0.9414% (0.80 0.02 0.02) = 0.014% QG2 VAL 125 - HZ2 TRP 51 19.23 +/- 7.09 1.674% * 0.1220% (0.10 0.02 0.02) = 0.006% QG2 VAL 87 - HN ILE 48 17.09 +/- 2.03 0.426% * 0.2932% (0.25 0.02 0.02) = 0.004% QD1 LEU 67 - HZ2 TRP 51 9.19 +/- 2.38 5.202% * 0.0210% (0.02 0.02 0.02) = 0.003% QD1 LEU 90 - HZ2 TRP 51 18.91 +/- 3.23 0.451% * 0.1089% (0.09 0.02 0.02) = 0.001% QG1 VAL 80 - HZ2 TRP 51 14.55 +/- 1.32 0.630% * 0.0770% (0.07 0.02 0.02) = 0.001% QG2 VAL 40 - HZ2 TRP 51 14.04 +/- 1.29 0.715% * 0.0339% (0.03 0.02 0.02) = 0.001% QG2 VAL 87 - HZ2 TRP 51 17.53 +/- 2.18 0.407% * 0.0339% (0.03 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 957 (8.11, 8.11, 114.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 958 (4.36, 8.11, 114.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 959 (2.42, 8.11, 114.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 960 (2.89, 7.63, 113.99 ppm): 5 chemical-shift based assignments, quality = 0.755, support = 1.89, residual support = 21.0: * O HB3 ASN 57 - HD21 ASN 57 2.45 +/- 0.35 92.119% * 99.7888% (0.75 10.0 1.89 20.99) = 99.998% kept HE3 LYS+ 60 - HD21 ASN 57 11.70 +/- 2.80 4.792% * 0.0195% (0.14 1.0 0.02 0.02) = 0.001% HB2 CYS 121 - HD21 ASN 57 20.12 +/- 8.51 2.252% * 0.0282% (0.20 1.0 0.02 0.02) = 0.001% HB2 HIS+ 98 - HD21 ASN 57 16.97 +/- 3.62 0.744% * 0.0666% (0.48 1.0 0.02 0.02) = 0.001% HE3 LYS+ 81 - HD21 ASN 57 29.37 +/- 3.35 0.093% * 0.0968% (0.69 1.0 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 961 (6.96, 7.62, 113.99 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 1.0, residual support = 21.0: * O T HD22 ASN 57 - HD21 ASN 57 1.73 +/- 0.00 100.000% *100.0000% (0.99 10.0 10.00 1.00 20.99) = 100.000% kept Distance limit 2.60 A violated in 0 structures by 0.00 A, kept. Peak 962 (7.62, 7.62, 113.99 ppm): 1 diagonal assignment: * HD21 ASN 57 - HD21 ASN 57 (1.00) kept Peak 964 (2.90, 6.97, 113.99 ppm): 5 chemical-shift based assignments, quality = 0.915, support = 1.89, residual support = 21.0: * O HB3 ASN 57 - HD22 ASN 57 3.60 +/- 0.16 84.756% * 99.7275% (0.91 10.0 1.89 20.99) = 99.992% kept HE3 LYS+ 60 - HD22 ASN 57 12.12 +/- 3.18 9.216% * 0.0364% (0.31 1.0 0.02 0.02) = 0.004% HB2 CYS 121 - HD22 ASN 57 20.65 +/- 8.57 4.144% * 0.0478% (0.41 1.0 0.02 0.02) = 0.002% HB2 HIS+ 98 - HD22 ASN 57 17.39 +/- 3.89 1.683% * 0.0854% (0.74 1.0 0.02 0.02) = 0.002% HE3 LYS+ 81 - HD22 ASN 57 29.82 +/- 3.68 0.201% * 0.1029% (0.89 1.0 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 965 (7.62, 6.97, 113.99 ppm): 3 chemical-shift based assignments, quality = 0.997, support = 1.0, residual support = 21.0: * O T HD21 ASN 57 - HD22 ASN 57 1.73 +/- 0.00 99.268% * 99.8786% (1.00 10.0 10.00 1.00 20.99) = 99.999% kept HN ASP- 25 - HD22 ASN 57 13.09 +/- 3.12 0.702% * 0.0727% (0.73 1.0 1.00 0.02 0.02) = 0.001% HD21 ASN 89 - HD22 ASN 57 28.19 +/- 4.38 0.030% * 0.0487% (0.49 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 966 (6.97, 6.97, 113.99 ppm): 1 diagonal assignment: * HD22 ASN 57 - HD22 ASN 57 (1.00) kept Peak 972 (8.27, 8.28, 112.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 973 (4.32, 8.28, 112.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 974 (7.61, 8.28, 112.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 975 (3.65, 8.28, 112.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 976 (7.58, 7.59, 112.73 ppm): 1 diagonal assignment: * HD21 ASN 15 - HD21 ASN 15 (0.90) kept Peak 977 (4.78, 7.59, 112.73 ppm): 2 chemical-shift based assignments, quality = 0.976, support = 1.6, residual support = 6.42: * HA ASN 15 - HD21 ASN 15 3.74 +/- 0.56 98.538% * 99.6529% (0.98 1.60 6.42) = 99.995% kept HA LEU 23 - HD21 ASN 15 17.73 +/- 2.53 1.462% * 0.3471% (0.27 0.02 0.02) = 0.005% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 978 (6.89, 7.59, 112.73 ppm): 3 chemical-shift based assignments, quality = 0.944, support = 1.0, residual support = 6.42: * O HD22 ASN 15 - HD21 ASN 15 1.73 +/- 0.00 98.924% * 99.6648% (0.94 10.0 1.00 6.42) = 99.998% kept HD21 ASN 119 - HD21 ASN 15 26.27 +/-10.56 0.777% * 0.1500% (0.71 1.0 0.02 0.02) = 0.001% QD PHE 21 - HD21 ASN 15 12.66 +/- 1.43 0.300% * 0.1852% (0.88 1.0 0.02 0.02) = 0.001% Distance limit 2.66 A violated in 0 structures by 0.00 A, kept. Peak 979 (2.75, 7.59, 112.73 ppm): 2 chemical-shift based assignments, quality = 0.453, support = 0.02, residual support = 0.02: HB3 PHE 21 - HD21 ASN 15 14.75 +/- 1.79 67.648% * 35.9956% (0.33 0.02 0.02) = 54.043% kept HB3 ASP- 115 - HD21 ASN 15 24.06 +/- 9.22 32.352% * 64.0044% (0.59 0.02 0.02) = 45.957% kept Reference assignment not found: HB3 ASN 15 - HD21 ASN 15 Distance limit 4.44 A violated in 18 structures by 9.02 A, eliminated. Peak unassigned. Peak 980 (6.89, 6.89, 112.68 ppm): 1 diagonal assignment: * HD22 ASN 15 - HD22 ASN 15 (0.87) kept Peak 981 (7.59, 6.89, 112.68 ppm): 5 chemical-shift based assignments, quality = 0.88, support = 1.0, residual support = 6.42: * O T HD21 ASN 15 - HD22 ASN 15 1.73 +/- 0.00 99.345% * 90.2073% (0.88 10.0 10.00 1.00 6.42) = 99.951% kept T HD22 ASN 119 - HD22 ASN 15 26.25 +/-10.54 0.453% * 9.6312% (0.40 1.0 10.00 0.47 0.02) = 0.049% HN ASP- 25 - HD22 ASN 15 17.44 +/- 2.49 0.120% * 0.0284% (0.28 1.0 1.00 0.02 0.02) = 0.000% HN LYS+ 78 - HD22 ASN 15 25.55 +/- 1.70 0.032% * 0.0918% (0.90 1.0 1.00 0.02 0.02) = 0.000% HN VAL 65 - HD22 ASN 15 22.64 +/- 2.36 0.050% * 0.0413% (0.40 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 982 (2.79, 6.89, 112.68 ppm): 5 chemical-shift based assignments, quality = 0.636, support = 0.16, residual support = 0.02: HE3 LYS+ 32 - HD22 ASN 15 9.13 +/- 3.80 39.162% * 33.6475% (0.51 0.17 0.02) = 55.773% kept HB2 ASN 119 - HD22 ASN 15 25.50 +/-10.38 16.404% * 57.4887% (0.85 0.17 0.02) = 39.915% kept HB3 ASN 89 - HD22 ASN 15 11.72 +/- 4.74 27.373% * 1.7952% (0.22 0.02 0.02) = 2.080% kept HE3 LYS+ 111 - HD22 ASN 15 23.64 +/- 8.29 13.072% * 2.7020% (0.34 0.02 0.02) = 1.495% kept HA2 GLY 58 - HD22 ASN 15 20.09 +/- 2.43 3.989% * 4.3667% (0.54 0.02 0.02) = 0.737% kept Reference assignment not found: HB3 ASN 15 - HD22 ASN 15 Distance limit 4.30 A violated in 14 structures by 2.89 A, kept. Not enough support, support cutoff is 0.27 Peak unassigned. Peak 983 (4.77, 6.89, 112.68 ppm): 1 chemical-shift based assignment, quality = 0.805, support = 1.6, residual support = 6.42: * HA ASN 15 - HD22 ASN 15 3.84 +/- 0.73 100.000% *100.0000% (0.81 1.60 6.42) = 100.000% kept Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 986 (8.23, 8.23, 112.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 987 (4.02, 8.23, 112.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 988 (2.78, 7.64, 112.96 ppm): 4 chemical-shift based assignments, quality = 0.652, support = 0.02, residual support = 0.02: HB2 ASN 119 - HD21 ASN 89 27.43 +/-12.87 22.961% * 54.5777% (0.99 0.02 0.02) = 51.396% kept HE3 LYS+ 32 - HD21 ASN 89 15.01 +/- 3.21 45.088% * 16.9957% (0.31 0.02 0.02) = 31.428% kept HA2 GLY 58 - HD21 ASN 89 25.57 +/- 3.42 12.110% * 18.7831% (0.34 0.02 0.02) = 9.329% kept HE3 LYS+ 111 - HD21 ASN 89 27.07 +/- 9.84 19.840% * 9.6436% (0.18 0.02 0.02) = 7.847% kept Distance limit 3.65 A violated in 20 structures by 9.13 A, eliminated. Peak unassigned. Peak 989 (6.87, 7.64, 112.96 ppm): 4 chemical-shift based assignments, quality = 0.609, support = 0.02, residual support = 0.02: HD21 ASN 119 - HD21 ASN 89 27.86 +/-13.32 20.828% * 35.1693% (0.80 0.02 0.02) = 33.681% kept QD PHE 21 - HD21 ASN 89 15.09 +/- 2.32 23.835% * 26.6395% (0.61 0.02 0.02) = 29.196% kept HZ PHE 21 - HD21 ASN 89 18.12 +/- 2.60 14.287% * 28.4128% (0.65 0.02 0.02) = 18.666% kept HD22 ASN 15 - HD21 ASN 89 12.50 +/- 4.42 41.050% * 9.7784% (0.22 0.02 0.02) = 18.457% kept Distance limit 2.46 A violated in 20 structures by 7.53 A, eliminated. Peak unassigned. Peak 990 (7.64, 7.64, 112.96 ppm): 1 diagonal assignment: * HD21 ASN 89 - HD21 ASN 89 (1.00) kept Peak 992 (2.79, 7.57, 112.23 ppm): 5 chemical-shift based assignments, quality = 0.922, support = 1.29, residual support = 4.72: O HB2 ASN 119 - HD22 ASN 119 2.85 +/- 0.67 82.733% * 99.6760% (0.92 10.0 1.29 4.72) = 99.984% kept HE3 LYS+ 111 - HD22 ASN 119 17.39 +/- 6.60 8.547% * 0.0686% (0.41 1.0 0.02 0.02) = 0.007% HA2 GLY 58 - HD22 ASN 119 21.07 +/- 7.61 3.510% * 0.1079% (0.65 1.0 0.02 0.02) = 0.005% HB3 ASN 89 - HD22 ASN 119 27.27 +/-13.30 3.674% * 0.0464% (0.28 1.0 0.02 0.02) = 0.002% HE3 LYS+ 32 - HD22 ASN 119 25.19 +/- 9.38 1.536% * 0.1012% (0.61 1.0 0.02 0.02) = 0.002% Reference assignment not found: HB3 ASN 119 - HD22 ASN 119 Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 993 (6.88, 7.57, 112.23 ppm): 4 chemical-shift based assignments, quality = 0.997, support = 2.28, residual support = 4.72: * O HD21 ASN 119 - HD22 ASN 119 1.73 +/- 0.00 99.355% * 99.8178% (1.00 10.0 2.28 4.72) = 100.000% kept HD22 ASN 15 - HD22 ASN 119 26.25 +/-10.54 0.453% * 0.0607% (0.61 1.0 0.02 0.02) = 0.000% QD PHE 21 - HD22 ASN 119 20.26 +/- 6.66 0.114% * 0.0965% (0.96 1.0 0.02 0.02) = 0.000% HZ PHE 21 - HD22 ASN 119 23.64 +/- 7.79 0.077% * 0.0249% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 994 (7.57, 7.57, 112.23 ppm): 1 diagonal assignment: * HD22 ASN 119 - HD22 ASN 119 (1.00) kept Peak 995 (4.68, 7.57, 112.23 ppm): 8 chemical-shift based assignments, quality = 0.283, support = 0.439, residual support = 0.406: * HA LYS+ 120 - HD22 ASN 119 4.96 +/- 1.40 56.013% * 62.5460% (0.25 0.47 0.44) = 92.318% kept HA ASN 89 - HD22 ASN 119 27.14 +/-12.91 11.897% * 10.0045% (0.94 0.02 0.02) = 3.136% kept HA PRO 35 - HD22 ASN 119 26.95 +/-13.27 14.976% * 5.5643% (0.53 0.02 0.02) = 2.196% kept HA GLN 16 - HD22 ASN 119 23.04 +/- 9.69 13.587% * 5.5643% (0.53 0.02 0.02) = 1.992% kept HA TYR 83 - HD22 ASN 119 27.76 +/-11.40 0.617% * 8.0825% (0.76 0.02 0.02) = 0.131% kept HA VAL 99 - HD22 ASN 119 23.54 +/- 7.00 1.187% * 3.9693% (0.37 0.02 0.02) = 0.124% kept HA THR 61 - HD22 ASN 119 23.41 +/- 7.48 1.070% * 2.6372% (0.25 0.02 0.02) = 0.074% HA THR 39 - HD22 ASN 119 27.32 +/-10.28 0.654% * 1.6318% (0.15 0.02 0.02) = 0.028% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Not enough total support, support cutoff is 0.54 Peak unassigned. Peak 996 (7.59, 8.15, 110.39 ppm): 5 chemical-shift based assignments, quality = 0.96, support = 4.15, residual support = 16.1: * T HN LYS+ 78 - HN SER 77 2.55 +/- 0.24 99.208% * 99.7836% (0.96 10.00 4.15 16.14) = 100.000% kept HN VAL 65 - HN SER 77 16.00 +/- 1.74 0.471% * 0.0353% (0.34 1.00 0.02 0.02) = 0.000% HD21 ASN 15 - HN SER 77 27.06 +/- 1.52 0.091% * 0.1034% (1.00 1.00 0.02 0.02) = 0.000% HN ASP- 25 - HN SER 77 24.95 +/- 1.11 0.112% * 0.0425% (0.41 1.00 0.02 0.02) = 0.000% HD22 ASN 119 - HN SER 77 31.54 +/- 8.83 0.118% * 0.0353% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 997 (8.15, 8.15, 110.39 ppm): 1 diagonal assignment: * HN SER 77 - HN SER 77 (0.96) kept Peak 998 (4.49, 8.15, 110.39 ppm): 9 chemical-shift based assignments, quality = 0.941, support = 2.74, residual support = 4.51: * O HA SER 77 - HN SER 77 2.84 +/- 0.05 94.795% * 99.5108% (0.94 10.0 2.74 4.51) = 99.997% kept HB THR 79 - HN SER 77 8.95 +/- 0.24 3.059% * 0.0681% (0.64 1.0 0.02 0.02) = 0.002% HA ILE 100 - HN SER 77 17.36 +/- 1.90 0.468% * 0.0512% (0.48 1.0 0.02 0.02) = 0.000% HA MET 126 - HN SER 77 37.40 +/-11.77 0.261% * 0.0723% (0.68 1.0 0.02 0.02) = 0.000% HA CYS 123 - HN SER 77 33.94 +/- 9.42 0.180% * 0.0995% (0.94 1.0 0.02 0.02) = 0.000% HA LYS+ 32 - HN SER 77 23.10 +/- 0.98 0.181% * 0.0912% (0.86 1.0 0.02 0.02) = 0.000% HB THR 46 - HN SER 77 14.92 +/- 1.22 0.698% * 0.0162% (0.15 1.0 0.02 0.02) = 0.000% HA GLN 102 - HN SER 77 22.64 +/- 1.78 0.202% * 0.0512% (0.48 1.0 0.02 0.02) = 0.000% HA LYS+ 55 - HN SER 77 25.51 +/- 3.43 0.157% * 0.0395% (0.37 1.0 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 999 (2.83, 8.15, 110.39 ppm): 6 chemical-shift based assignments, quality = 0.797, support = 1.75, residual support = 1.75: * HB3 ASN 76 - HN SER 77 3.41 +/- 0.24 98.419% * 97.2551% (0.80 1.76 1.75) = 99.992% kept HB3 ASN 119 - HN SER 77 30.89 +/- 7.60 0.207% * 1.2412% (0.89 0.02 0.02) = 0.003% HB3 ASN 89 - HN SER 77 24.75 +/- 3.23 0.323% * 0.6205% (0.45 0.02 0.02) = 0.002% HE3 LYS+ 32 - HN SER 77 21.57 +/- 1.40 0.427% * 0.2424% (0.17 0.02 0.02) = 0.001% HA2 GLY 58 - HN SER 77 22.30 +/- 2.76 0.417% * 0.2136% (0.15 0.02 0.02) = 0.001% HE3 LYS+ 111 - HN SER 77 28.49 +/- 5.01 0.208% * 0.4272% (0.31 0.02 0.02) = 0.001% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 1000 (3.86, 8.15, 110.39 ppm): 10 chemical-shift based assignments, quality = 0.993, support = 1.77, residual support = 4.51: * O HB3 SER 77 - HN SER 77 2.99 +/- 0.48 96.526% * 99.2546% (0.99 10.0 1.77 4.51) = 99.997% kept HA GLU- 45 - HN SER 77 15.52 +/- 1.00 0.823% * 0.1036% (0.92 1.0 0.02 0.02) = 0.001% HB2 SER 85 - HN SER 77 18.14 +/- 1.58 0.562% * 0.1112% (0.99 1.0 0.02 0.02) = 0.001% HD3 PRO 35 - HN SER 77 17.43 +/- 1.40 0.610% * 0.0635% (0.56 1.0 0.02 0.02) = 0.000% HB3 SER 88 - HN SER 77 25.01 +/- 2.68 0.251% * 0.1100% (0.98 1.0 0.02 0.02) = 0.000% HD2 PRO 86 - HN SER 77 19.27 +/- 1.40 0.469% * 0.0461% (0.41 1.0 0.02 0.02) = 0.000% HA2 GLY 114 - HN SER 77 28.51 +/- 5.80 0.190% * 0.1120% (0.99 1.0 0.02 0.02) = 0.000% HB3 SER 27 - HN SER 77 25.52 +/- 1.36 0.188% * 0.1061% (0.94 1.0 0.02 0.02) = 0.000% HD2 PRO 116 - HN SER 77 28.63 +/- 5.67 0.181% * 0.0546% (0.48 1.0 0.02 0.02) = 0.000% HA LYS+ 117 - HN SER 77 29.83 +/- 7.00 0.200% * 0.0383% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 1001 (4.10, 8.15, 110.39 ppm): 5 chemical-shift based assignments, quality = 0.868, support = 0.02, residual support = 0.02: HA ALA 70 - HN SER 77 12.66 +/- 1.68 42.475% * 22.0635% (0.92 0.02 0.02) = 46.016% kept HA LYS+ 63 - HN SER 77 16.48 +/- 2.20 22.629% * 22.6094% (0.94 0.02 0.02) = 25.122% kept HA THR 46 - HN SER 77 17.05 +/- 0.74 18.341% * 14.4967% (0.60 0.02 0.02) = 13.056% kept HB3 SER 49 - HN SER 77 20.26 +/- 1.41 11.305% * 17.7642% (0.74 0.02 0.02) = 9.861% kept HA THR 24 - HN SER 77 25.43 +/- 0.97 5.249% * 23.0662% (0.96 0.02 0.02) = 5.945% kept Distance limit 4.44 A violated in 20 structures by 7.16 A, eliminated. Peak unassigned. Peak 1002 (2.38, 8.15, 110.39 ppm): 6 chemical-shift based assignments, quality = 0.941, support = 3.26, residual support = 16.1: * HB2 LYS+ 78 - HN SER 77 4.40 +/- 0.23 94.959% * 97.9506% (0.94 3.26 16.14) = 99.980% kept HB3 GLU- 50 - HN SER 77 20.63 +/- 1.39 0.977% * 0.6217% (0.98 0.02 0.02) = 0.007% HB3 ASP- 28 - HN SER 77 22.87 +/- 1.81 0.738% * 0.4847% (0.76 0.02 0.02) = 0.004% HB2 GLU- 64 - HN SER 77 18.88 +/- 2.55 1.781% * 0.1958% (0.31 0.02 0.02) = 0.004% HG3 GLU- 50 - HN SER 77 20.78 +/- 2.11 1.015% * 0.2844% (0.45 0.02 0.02) = 0.003% HG2 PRO 112 - HN SER 77 26.11 +/- 4.56 0.530% * 0.4628% (0.73 0.02 0.02) = 0.003% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 1003 (2.17, 8.15, 110.39 ppm): 10 chemical-shift based assignments, quality = 0.49, support = 2.15, residual support = 13.0: * HB3 LYS+ 78 - HN SER 77 5.73 +/- 0.37 26.368% * 77.9860% (0.48 2.61 16.14) = 80.500% kept HB3 GLU- 75 - HN SER 77 3.93 +/- 0.97 60.380% * 6.7843% (0.46 0.24 0.02) = 16.036% kept HB2 ASP- 82 - HN SER 77 8.30 +/- 0.63 8.945% * 9.5536% (0.76 0.20 0.02) = 3.345% kept HB VAL 47 - HN SER 77 15.25 +/- 1.04 1.256% * 0.7932% (0.64 0.02 0.02) = 0.039% HB VAL 99 - HN SER 77 16.83 +/- 1.33 0.946% * 0.6451% (0.52 0.02 0.02) = 0.024% HG2 GLN 102 - HN SER 77 22.45 +/- 2.52 0.440% * 0.9819% (0.80 0.02 0.02) = 0.017% HG2 PRO 112 - HN SER 77 26.11 +/- 4.56 0.290% * 1.1803% (0.96 0.02 0.02) = 0.013% HG2 PRO 104 - HN SER 77 26.39 +/- 3.45 0.277% * 1.2154% (0.99 0.02 0.02) = 0.013% HB3 PRO 104 - HN SER 77 26.66 +/- 2.95 0.258% * 0.6942% (0.56 0.02 0.02) = 0.007% HG2 MET 126 - HN SER 77 38.27 +/-12.17 0.839% * 0.1660% (0.13 0.02 0.02) = 0.005% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 1004 (6.64, 7.37, 110.39 ppm): 1 chemical-shift based assignment, quality = 0.434, support = 1.79, residual support = 34.8: O T HE21 GLN 102 - HE22 GLN 102 1.73 +/- 0.00 100.000% *100.0000% (0.43 10.0 10.00 1.79 34.82) = 100.000% kept Distance limit 2.66 A violated in 0 structures by 0.00 A, kept. Peak 1007 (7.36, 7.37, 110.39 ppm): 1 diagonal assignment: HE22 GLN 102 - HE22 GLN 102 (0.45) kept Peak 1009 (8.32, 8.32, 110.11 ppm): 1 diagonal assignment: * HN GLY 114 - HN GLY 114 (0.96) kept Peak 1010 (4.25, 8.32, 110.11 ppm): 21 chemical-shift based assignments, quality = 0.839, support = 1.56, residual support = 2.35: HA PRO 59 - HN GLY 114 14.49 +/- 8.16 9.469% * 76.6231% (0.87 1.81 2.76) = 85.259% kept HA LYS+ 108 - HN GLY 114 12.42 +/- 3.06 5.514% * 5.2766% (0.61 0.18 0.02) = 3.419% kept HA GLU- 107 - HN GLY 114 13.71 +/- 3.20 5.269% * 5.1620% (1.00 0.11 0.02) = 3.196% kept HA GLU- 56 - HN GLY 114 15.11 +/- 8.24 9.618% * 2.6910% (0.65 0.09 0.02) = 3.041% kept HA ASN 119 - HN GLY 114 11.32 +/- 3.26 8.628% * 0.9724% (1.00 0.02 0.02) = 0.986% kept HA VAL 122 - HN GLY 114 11.12 +/- 1.92 6.207% * 0.9959% (0.22 0.09 0.02) = 0.726% kept HA ALA 11 - HN GLY 114 22.16 +/- 8.74 5.681% * 0.9660% (0.99 0.02 0.02) = 0.645% kept HA GLU- 109 - HN GLY 114 11.08 +/- 1.80 6.647% * 0.7996% (0.20 0.08 0.02) = 0.625% kept HA GLU- 54 - HN GLY 114 15.79 +/- 7.49 4.838% * 0.5911% (0.61 0.02 0.02) = 0.336% kept HA SER 49 - HN GLY 114 17.15 +/- 7.89 7.345% * 0.3324% (0.34 0.02 0.02) = 0.287% kept HA GLU- 10 - HN GLY 114 22.82 +/- 9.36 3.702% * 0.5911% (0.61 0.02 0.02) = 0.257% kept HA GLU- 64 - HN GLY 114 17.65 +/- 7.25 2.665% * 0.7804% (0.80 0.02 0.02) = 0.244% kept HB3 SER 49 - HN GLY 114 18.04 +/- 7.88 5.633% * 0.2907% (0.30 0.02 0.02) = 0.192% kept HA PRO 52 - HN GLY 114 15.38 +/- 7.16 3.950% * 0.4007% (0.41 0.02 0.02) = 0.186% kept HA VAL 94 - HN GLY 114 22.41 +/- 8.25 4.023% * 0.3658% (0.37 0.02 0.02) = 0.173% kept HA SER 85 - HN GLY 114 23.74 +/- 8.92 2.880% * 0.4007% (0.41 0.02 0.02) = 0.136% kept HA ARG+ 84 - HN GLY 114 23.39 +/- 7.99 2.462% * 0.4007% (0.41 0.02 0.02) = 0.116% kept HA LEU 90 - HN GLY 114 25.25 +/- 9.82 4.364% * 0.1707% (0.17 0.02 0.02) = 0.088% HA ASN 76 - HN GLY 114 25.97 +/- 5.55 0.295% * 0.9746% (1.00 0.02 0.02) = 0.034% HA GLU- 75 - HN GLY 114 25.81 +/- 5.40 0.344% * 0.8140% (0.83 0.02 0.02) = 0.033% HA ALA 42 - HN GLY 114 22.06 +/- 6.37 0.468% * 0.4007% (0.41 0.02 0.02) = 0.022% Distance limit 4.07 A violated in 7 structures by 1.19 A, kept. Peak 1011 (4.78, 8.32, 110.11 ppm): 2 chemical-shift based assignments, quality = 0.777, support = 0.02, residual support = 0.02: HA ASN 15 - HN GLY 114 20.85 +/- 8.17 39.439% * 76.4148% (1.00 0.02 0.02) = 67.845% kept HA LEU 23 - HN GLY 114 15.62 +/- 4.90 60.561% * 23.5852% (0.31 0.02 0.02) = 32.155% kept Distance limit 4.18 A violated in 19 structures by 9.10 A, eliminated. Peak unassigned. Peak 1012 (3.89, 8.32, 110.11 ppm): 9 chemical-shift based assignments, quality = 0.315, support = 1.24, residual support = 1.74: O HA2 GLY 114 - HN GLY 114 2.49 +/- 0.21 72.890% * 48.4607% (0.15 10.0 1.00 0.76) = 75.052% kept HD2 PRO 116 - HN GLY 114 3.93 +/- 0.57 23.646% * 49.6177% (0.80 1.0 1.97 4.67) = 24.929% kept HB3 SER 27 - HN GLY 114 18.55 +/- 5.60 1.654% * 0.1939% (0.31 1.0 0.02 0.02) = 0.007% HD2 PRO 86 - HN GLY 114 23.75 +/- 9.47 0.517% * 0.5449% (0.87 1.0 0.02 0.02) = 0.006% HD3 PRO 35 - HN GLY 114 23.14 +/- 8.20 0.318% * 0.4561% (0.73 1.0 0.02 0.02) = 0.003% HA GLU- 45 - HN GLY 114 19.21 +/- 6.26 0.342% * 0.2143% (0.34 1.0 0.02 0.02) = 0.002% HB2 SER 85 - HN GLY 114 22.35 +/- 8.35 0.521% * 0.0850% (0.14 1.0 0.02 0.02) = 0.001% HB2 SER 77 - HN GLY 114 30.03 +/- 5.68 0.055% * 0.3305% (0.53 1.0 0.02 0.02) = 0.000% HB3 SER 77 - HN GLY 114 30.25 +/- 6.03 0.056% * 0.0969% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 1013 (4.89, 8.32, 110.11 ppm): 1 chemical-shift based assignment, quality = 0.686, support = 0.02, residual support = 0.02: HA ILE 19 - HN GLY 114 20.31 +/- 7.30 100.000% *100.0000% (0.69 0.02 0.02) = 100.000% kept Distance limit 4.87 A violated in 20 structures by 15.44 A, eliminated. Peak unassigned. Peak 1014 (8.39, 8.40, 109.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1015 (2.66, 8.40, 109.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1016 (8.47, 8.47, 109.53 ppm): 1 diagonal assignment: * HN GLY 92 - HN GLY 92 (0.98) kept Peak 1017 (4.22, 8.47, 109.53 ppm): 10 chemical-shift based assignments, quality = 0.71, support = 0.02, residual support = 0.02: HA GLU- 12 - HN GLY 92 12.66 +/- 3.39 16.541% * 17.4912% (0.99 0.02 0.02) = 26.941% kept HA GLU- 109 - HN GLY 92 23.73 +/- 9.00 13.268% * 14.6424% (0.83 0.02 0.02) = 18.091% kept HA GLU- 10 - HN GLY 92 11.43 +/- 5.74 29.432% * 6.5793% (0.37 0.02 0.02) = 18.032% kept HA ASP- 82 - HN GLY 92 16.01 +/- 1.96 12.092% * 13.3970% (0.76 0.02 0.02) = 15.085% kept HA LYS+ 108 - HN GLY 92 23.76 +/- 8.77 8.975% * 6.5793% (0.37 0.02 0.02) = 5.499% kept HA ALA 42 - HN GLY 92 20.12 +/- 2.44 5.208% * 9.9248% (0.56 0.02 0.02) = 4.813% kept HB3 SER 49 - HN GLY 92 18.92 +/- 2.79 4.863% * 10.3963% (0.59 0.02 0.02) = 4.708% kept HA SER 49 - HN GLY 92 20.64 +/- 2.01 3.434% * 11.3403% (0.64 0.02 0.02) = 3.626% kept HA GLU- 54 - HN GLY 92 23.95 +/- 3.75 4.396% * 6.5793% (0.37 0.02 0.02) = 2.693% kept HA PRO 59 - HN GLY 92 26.97 +/- 1.96 1.792% * 3.0701% (0.17 0.02 0.02) = 0.512% kept Reference assignment not found: HA ALA 91 - HN GLY 92 Distance limit 3.42 A violated in 16 structures by 4.33 A, eliminated. Peak unassigned. Peak 1018 (3.81, 8.47, 109.53 ppm): 5 chemical-shift based assignments, quality = 0.484, support = 2.21, residual support = 8.83: * O HA2 GLY 92 - HN GLY 92 2.82 +/- 0.21 87.954% * 99.3035% (0.48 10.0 2.21 8.84) = 99.978% kept HD3 PRO 86 - HN GLY 92 8.59 +/- 2.88 10.385% * 0.1559% (0.76 1.0 0.02 0.02) = 0.019% HD3 PRO 112 - HN GLY 92 24.17 +/- 7.95 0.786% * 0.1969% (0.96 1.0 0.02 0.02) = 0.002% HD3 PRO 116 - HN GLY 92 25.55 +/- 9.56 0.654% * 0.1401% (0.68 1.0 0.02 0.02) = 0.001% HB3 SER 41 - HN GLY 92 22.10 +/- 2.62 0.221% * 0.2036% (0.99 1.0 0.02 0.02) = 0.001% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 1019 (3.96, 8.47, 109.53 ppm): 3 chemical-shift based assignments, quality = 0.339, support = 2.21, residual support = 8.84: * O HA1 GLY 92 - HN GLY 92 2.41 +/- 0.22 99.516% * 99.7479% (0.34 10.0 2.21 8.84) = 99.999% kept HA1 GLY 114 - HN GLY 92 26.36 +/- 9.65 0.293% * 0.1423% (0.48 1.0 0.02 0.02) = 0.000% HA LEU 74 - HN GLY 92 20.36 +/- 1.62 0.191% * 0.1097% (0.37 1.0 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 1020 (7.80, 8.47, 109.53 ppm): 5 chemical-shift based assignments, quality = 0.993, support = 2.61, residual support = 15.2: * T HN ALA 93 - HN GLY 92 2.51 +/- 0.28 92.581% * 99.7691% (0.99 10.00 2.61 15.18) = 99.995% kept HN VAL 87 - HN GLY 92 7.96 +/- 2.18 6.896% * 0.0687% (0.68 1.00 0.02 0.02) = 0.005% HN THR 46 - HN GLY 92 18.91 +/- 1.93 0.260% * 0.0647% (0.64 1.00 0.02 0.02) = 0.000% HN LYS+ 55 - HN GLY 92 22.61 +/- 2.54 0.175% * 0.0801% (0.80 1.00 0.02 0.02) = 0.000% HN LYS+ 63 - HN GLY 92 26.93 +/- 1.90 0.087% * 0.0175% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 1021 (1.36, 8.47, 109.53 ppm): 7 chemical-shift based assignments, quality = 0.883, support = 0.02, residual support = 0.0399: QB ALA 11 - HN GLY 92 9.82 +/- 3.29 32.483% * 17.6404% (0.86 0.02 0.02) = 33.836% kept HG3 LYS+ 81 - HN GLY 92 15.57 +/- 3.88 17.003% * 20.2913% (0.99 0.02 0.02) = 20.373% kept HB3 LYS+ 20 - HN GLY 92 12.11 +/- 1.91 17.899% * 18.2383% (0.89 0.02 0.02) = 19.276% kept HB3 LEU 17 - HN GLY 92 12.36 +/- 1.55 15.615% * 20.1564% (0.99 0.02 0.13) = 18.585% kept QG2 THR 39 - HN GLY 92 15.58 +/- 2.47 10.630% * 7.6325% (0.37 0.02 0.02) = 4.791% kept HG2 LYS+ 78 - HN GLY 92 20.96 +/- 2.34 3.483% * 11.5135% (0.56 0.02 0.02) = 2.368% kept HG13 ILE 68 - HN GLY 92 21.67 +/- 1.56 2.887% * 4.5276% (0.22 0.02 0.02) = 0.772% kept Reference assignment not found: QB ALA 91 - HN GLY 92 Distance limit 4.08 A violated in 17 structures by 3.77 A, eliminated. Peak unassigned. Peak 1022 (8.29, 8.47, 109.53 ppm): 5 chemical-shift based assignments, quality = 0.908, support = 1.38, residual support = 1.34: * HN ALA 91 - HN GLY 92 2.63 +/- 0.41 75.573% * 88.8935% (0.92 1.42 1.38) = 96.948% kept HN ASN 89 - HN GLY 92 5.90 +/- 1.67 23.127% * 9.0887% (0.56 0.24 0.02) = 3.033% kept HN ASP- 28 - HN GLY 92 15.53 +/- 3.51 0.908% * 1.2514% (0.92 0.02 0.02) = 0.016% HN VAL 99 - HN GLY 92 18.76 +/- 1.46 0.265% * 0.5573% (0.41 0.02 0.02) = 0.002% HN ASN 76 - HN GLY 92 24.04 +/- 2.00 0.127% * 0.2092% (0.15 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 1023 (4.78, 8.47, 109.53 ppm): 2 chemical-shift based assignments, quality = 0.942, support = 0.02, residual support = 0.02: HA ASN 15 - HN GLY 92 11.25 +/- 3.18 79.700% * 79.8991% (0.99 0.02 0.02) = 93.978% kept HA LEU 23 - HN GLY 92 20.16 +/- 2.36 20.300% * 20.1009% (0.25 0.02 0.02) = 6.022% kept Distance limit 5.18 A violated in 19 structures by 5.90 A, eliminated. Peak unassigned. Peak 1024 (8.16, 8.17, 109.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1025 (4.69, 8.17, 109.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1026 (7.58, 8.17, 109.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1027 (8.12, 8.12, 108.56 ppm): 1 diagonal assignment: * HN GLY 26 - HN GLY 26 (0.94) kept Peak 1028 (4.35, 8.12, 108.56 ppm): 6 chemical-shift based assignments, quality = 0.787, support = 2.75, residual support = 14.8: * O HA2 GLY 26 - HN GLY 26 2.74 +/- 0.23 72.475% * 94.4295% (0.80 10.0 2.74 14.89) = 98.096% kept HA SER 27 - HN GLY 26 4.24 +/- 0.67 24.797% * 5.3518% (0.28 1.0 3.26 7.53) = 1.902% kept HA TRP 51 - HN GLY 26 9.77 +/- 1.41 1.956% * 0.0529% (0.45 1.0 0.02 0.02) = 0.001% HA LYS+ 60 - HN GLY 26 16.80 +/- 2.58 0.440% * 0.0485% (0.41 1.0 0.02 0.02) = 0.000% HB THR 61 - HN GLY 26 19.04 +/- 1.95 0.245% * 0.0810% (0.68 1.0 0.02 0.02) = 0.000% HA ALA 37 - HN GLY 26 26.37 +/- 1.33 0.087% * 0.0364% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 1029 (3.52, 8.12, 108.56 ppm): 3 chemical-shift based assignments, quality = 0.76, support = 2.74, residual support = 14.9: * O HA1 GLY 26 - HN GLY 26 2.68 +/- 0.19 98.189% * 99.8651% (0.76 10.0 2.74 14.89) = 99.999% kept HA LYS+ 44 - HN GLY 26 16.32 +/- 0.88 0.487% * 0.1172% (0.89 1.0 0.02 0.02) = 0.001% HA1 GLY 30 - HN GLY 26 11.61 +/- 1.10 1.324% * 0.0177% (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 1030 (7.60, 8.12, 108.56 ppm): 4 chemical-shift based assignments, quality = 0.918, support = 4.82, residual support = 12.7: * T HN ASP- 25 - HN GLY 26 2.69 +/- 0.29 96.035% * 99.3499% (0.92 10.00 4.82 12.75) = 99.997% kept HD21 ASN 57 - HN GLY 26 14.05 +/- 3.26 3.311% * 0.0566% (0.52 1.00 0.02 0.02) = 0.002% T HN LYS+ 78 - HN GLY 26 25.56 +/- 1.22 0.121% * 0.5239% (0.48 10.00 0.02 0.02) = 0.001% HD21 ASN 15 - HN GLY 26 17.07 +/- 2.69 0.533% * 0.0696% (0.64 1.00 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 1031 (7.99, 8.12, 108.56 ppm): 4 chemical-shift based assignments, quality = 0.277, support = 2.63, residual support = 7.53: * HN SER 27 - HN GLY 26 2.56 +/- 0.60 96.665% * 94.9404% (0.28 2.63 7.53) = 99.957% kept HN LYS+ 111 - HN GLY 26 14.20 +/- 4.36 2.202% * 0.7214% (0.28 0.02 0.02) = 0.017% HN MET 126 - HN GLY 26 26.29 +/- 9.26 0.796% * 1.8840% (0.72 0.02 0.02) = 0.016% HN LEU 43 - HN GLY 26 19.43 +/- 0.65 0.336% * 2.4543% (0.94 0.02 0.02) = 0.009% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 1032 (4.58, 8.12, 108.56 ppm): 3 chemical-shift based assignments, quality = 0.446, support = 3.11, residual support = 12.7: * O HA ASP- 25 - HN GLY 26 3.12 +/- 0.15 99.390% * 99.6000% (0.45 10.0 3.11 12.75) = 99.999% kept HA LYS+ 72 - HN GLY 26 20.36 +/- 1.90 0.433% * 0.2144% (0.96 1.0 0.02 0.02) = 0.001% HA LYS+ 78 - HN GLY 26 26.35 +/- 1.42 0.177% * 0.1856% (0.83 1.0 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 1033 (1.57, 8.12, 108.56 ppm): 10 chemical-shift based assignments, quality = 0.563, support = 2.2, residual support = 4.23: * QG2 THR 24 - HN GLY 26 4.50 +/- 0.34 62.193% * 89.3050% (0.56 2.21 4.26) = 99.221% kept HG12 ILE 29 - HN GLY 26 7.98 +/- 1.07 13.792% * 1.2362% (0.86 0.02 0.02) = 0.305% kept HG13 ILE 29 - HN GLY 26 8.57 +/- 1.41 12.374% * 0.9790% (0.68 0.02 0.02) = 0.216% kept HG LEU 17 - HN GLY 26 12.82 +/- 2.70 3.413% * 1.3969% (0.98 0.02 0.02) = 0.085% HB ILE 19 - HN GLY 26 14.23 +/- 1.23 2.206% * 1.3754% (0.96 0.02 0.02) = 0.054% HD3 LYS+ 60 - HN GLY 26 17.83 +/- 2.59 1.893% * 1.4220% (0.99 0.02 0.02) = 0.048% HB3 LEU 90 - HN GLY 26 20.54 +/- 4.21 1.375% * 1.1412% (0.80 0.02 0.02) = 0.028% QB ALA 42 - HN GLY 26 18.08 +/- 0.63 0.996% * 1.2362% (0.86 0.02 0.02) = 0.022% HB3 LYS+ 32 - HN GLY 26 16.24 +/- 1.32 1.448% * 0.4861% (0.34 0.02 0.02) = 0.013% HD3 LYS+ 81 - HN GLY 26 26.91 +/- 1.28 0.312% * 1.4220% (0.99 0.02 0.02) = 0.008% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 1034 (4.08, 8.12, 108.56 ppm): 7 chemical-shift based assignments, quality = 0.563, support = 2.21, residual support = 4.26: * HA THR 24 - HN GLY 26 3.37 +/- 0.41 93.679% * 95.7522% (0.56 2.21 4.26) = 99.944% kept HA VAL 125 - HN GLY 26 25.01 +/- 8.99 2.542% * 0.9268% (0.60 0.02 0.02) = 0.026% HB2 SER 49 - HN GLY 26 17.04 +/- 1.50 0.945% * 1.0496% (0.68 0.02 0.02) = 0.011% HB3 SER 49 - HN GLY 26 16.50 +/- 1.59 1.049% * 0.8651% (0.56 0.02 0.02) = 0.010% HB THR 38 - HN GLY 26 21.22 +/- 1.18 0.475% * 0.6851% (0.45 0.02 0.02) = 0.004% HA ALA 70 - HN GLY 26 19.13 +/- 2.16 0.696% * 0.3402% (0.22 0.02 0.02) = 0.003% HA LYS+ 63 - HN GLY 26 19.18 +/- 2.06 0.615% * 0.3810% (0.25 0.02 0.02) = 0.003% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 1035 (7.43, 7.43, 108.50 ppm): 1 diagonal assignment: * HN THR 61 - HN THR 61 (0.96) kept Peak 1036 (8.82, 7.43, 108.50 ppm): 3 chemical-shift based assignments, quality = 0.834, support = 4.19, residual support = 23.1: * T HN LYS+ 60 - HN THR 61 3.04 +/- 0.46 94.159% * 99.7635% (0.83 10.00 4.19 23.11) = 99.993% kept HN ASN 57 - HN THR 61 9.85 +/- 2.23 5.411% * 0.1194% (1.00 1.00 0.02 0.02) = 0.007% HN LYS+ 32 - HN THR 61 19.88 +/- 2.08 0.430% * 0.1171% (0.98 1.00 0.02 0.02) = 0.001% Distance limit 3.49 A violated in 0 structures by 0.05 A, kept. Peak 1037 (1.84, 7.43, 108.50 ppm): 12 chemical-shift based assignments, quality = 0.739, support = 4.26, residual support = 20.7: * HB3 LYS+ 60 - HN THR 61 2.56 +/- 0.61 67.229% * 64.5107% (0.73 4.59 23.11) = 89.523% kept HB2 PRO 59 - HN THR 61 5.64 +/- 1.04 15.991% * 28.0952% (0.92 1.57 0.14) = 9.274% kept HD2 PRO 59 - HN THR 61 5.76 +/- 0.87 9.931% * 5.7092% (0.37 0.79 0.14) = 1.170% kept HB2 LYS+ 66 - HN THR 61 10.49 +/- 1.53 1.756% * 0.3798% (0.98 0.02 0.02) = 0.014% HD3 LYS+ 117 - HN THR 61 19.30 +/- 7.90 1.848% * 0.1886% (0.49 0.02 0.02) = 0.007% HB2 PRO 104 - HN THR 61 17.27 +/- 5.45 1.101% * 0.2507% (0.65 0.02 0.02) = 0.006% HG3 LYS+ 108 - HN THR 61 19.44 +/- 5.32 0.691% * 0.1737% (0.45 0.02 0.02) = 0.002% HB3 LYS+ 72 - HN THR 61 19.87 +/- 1.48 0.220% * 0.2662% (0.69 0.02 0.02) = 0.001% HG2 PRO 112 - HN THR 61 16.57 +/- 5.97 0.663% * 0.0608% (0.16 0.02 0.02) = 0.001% HB VAL 94 - HN THR 61 22.70 +/- 1.66 0.143% * 0.1593% (0.41 0.02 0.02) = 0.000% HB2 GLU- 109 - HN THR 61 20.10 +/- 4.38 0.255% * 0.0863% (0.22 0.02 0.02) = 0.000% HD3 LYS+ 72 - HN THR 61 21.45 +/- 1.82 0.172% * 0.1196% (0.31 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 1038 (1.10, 7.43, 108.50 ppm): 5 chemical-shift based assignments, quality = 0.606, support = 4.34, residual support = 27.6: * QG2 THR 61 - HN THR 61 2.80 +/- 0.44 97.156% * 98.7425% (0.61 4.34 27.57) = 99.992% kept QG2 THR 79 - HN THR 61 17.68 +/- 0.85 0.460% * 0.7434% (0.99 0.02 0.02) = 0.004% HD3 LYS+ 111 - HN THR 61 18.09 +/- 6.63 1.164% * 0.1670% (0.22 0.02 0.02) = 0.002% QG2 THR 95 - HN THR 61 16.27 +/- 1.54 0.593% * 0.2315% (0.31 0.02 0.02) = 0.001% HG3 LYS+ 32 - HN THR 61 17.75 +/- 2.47 0.627% * 0.1157% (0.15 0.02 0.02) = 0.001% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 1039 (2.02, 7.43, 108.50 ppm): 15 chemical-shift based assignments, quality = 0.904, support = 2.91, residual support = 6.26: HB3 GLU- 64 - HN THR 61 4.70 +/- 1.36 34.157% * 69.8454% (0.94 3.67 6.27) = 64.187% kept * HG3 GLU- 64 - HN THR 61 3.76 +/- 0.84 50.443% * 26.2901% (0.83 1.56 6.27) = 35.680% kept HG2 PRO 116 - HN THR 61 17.82 +/- 7.82 4.256% * 0.3949% (0.98 0.02 0.02) = 0.045% HB3 MET 118 - HN THR 61 22.17 +/- 7.16 2.359% * 0.2926% (0.73 0.02 0.02) = 0.019% HB3 GLU- 54 - HN THR 61 14.30 +/- 3.16 1.603% * 0.3495% (0.87 0.02 0.02) = 0.015% HG3 PRO 112 - HN THR 61 17.31 +/- 5.97 1.374% * 0.3226% (0.80 0.02 0.02) = 0.012% HB3 GLU- 107 - HN THR 61 18.92 +/- 4.20 0.915% * 0.3993% (0.99 0.02 0.02) = 0.010% HG2 PRO 112 - HN THR 61 16.57 +/- 5.97 1.420% * 0.2407% (0.60 0.02 0.02) = 0.009% HB3 LYS+ 110 - HN THR 61 18.72 +/- 5.48 1.278% * 0.2120% (0.53 0.02 0.02) = 0.007% HB3 PRO 31 - HN THR 61 22.21 +/- 2.43 0.391% * 0.3949% (0.98 0.02 0.02) = 0.004% HB2 GLU- 18 - HN THR 61 21.50 +/- 1.47 0.351% * 0.3365% (0.83 0.02 0.02) = 0.003% HB3 GLU- 75 - HN THR 61 19.41 +/- 2.33 0.686% * 0.1682% (0.42 0.02 0.02) = 0.003% HB2 HIS+ 14 - HN THR 61 23.96 +/- 3.32 0.304% * 0.2926% (0.73 0.02 0.02) = 0.002% HB3 GLU- 10 - HN THR 61 25.28 +/- 4.15 0.230% * 0.3811% (0.94 0.02 0.02) = 0.002% HG3 PRO 86 - HN THR 61 26.81 +/- 2.18 0.233% * 0.0797% (0.20 0.02 0.02) = 0.001% Distance limit 4.45 A violated in 0 structures by 0.05 A, kept. Peak 1040 (4.33, 7.43, 108.50 ppm): 2 chemical-shift based assignments, quality = 0.545, support = 0.02, residual support = 0.02: HA ILE 29 - HN THR 61 16.30 +/- 1.42 77.238% * 41.4730% (0.49 0.02 0.02) = 70.627% kept HA ALA 93 - HN THR 61 25.67 +/- 2.00 22.762% * 58.5270% (0.69 0.02 0.02) = 29.373% kept Distance limit 4.40 A violated in 20 structures by 11.66 A, eliminated. Peak unassigned. Peak 1041 (4.68, 7.43, 108.50 ppm): 8 chemical-shift based assignments, quality = 0.249, support = 3.54, residual support = 27.6: * O HA THR 61 - HN THR 61 2.91 +/- 0.03 96.604% * 98.5997% (0.25 10.0 3.54 27.57) = 99.994% kept HA VAL 99 - HN THR 61 12.48 +/- 1.65 1.486% * 0.1484% (0.37 1.0 0.02 0.02) = 0.002% HA GLN 16 - HN THR 61 19.12 +/- 2.42 0.396% * 0.2080% (0.53 1.0 0.02 0.02) = 0.001% HA TYR 83 - HN THR 61 22.64 +/- 1.35 0.213% * 0.3022% (0.76 1.0 0.02 0.02) = 0.001% HA PRO 35 - HN THR 61 21.88 +/- 2.00 0.266% * 0.2080% (0.53 1.0 0.02 0.02) = 0.001% HA LYS+ 120 - HN THR 61 23.83 +/- 6.80 0.503% * 0.0986% (0.25 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN THR 61 27.88 +/- 2.69 0.121% * 0.3741% (0.94 1.0 0.02 0.02) = 0.000% HA THR 39 - HN THR 61 18.14 +/- 0.77 0.410% * 0.0610% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 1042 (2.29, 7.43, 108.50 ppm): 9 chemical-shift based assignments, quality = 0.865, support = 1.49, residual support = 6.16: * HG2 GLU- 64 - HN THR 61 4.31 +/- 0.70 64.601% * 88.7095% (0.87 1.52 6.27) = 98.345% kept HB2 LYS+ 44 - HN THR 61 9.14 +/- 1.08 10.315% * 7.0464% (0.80 0.13 0.02) = 1.247% kept HB3 PRO 116 - HN THR 61 18.29 +/- 8.23 13.086% * 1.2437% (0.92 0.02 0.02) = 0.279% kept HG2 PRO 112 - HN THR 61 16.57 +/- 5.97 2.945% * 1.2573% (0.93 0.02 0.02) = 0.064% HB3 PRO 112 - HN THR 61 16.81 +/- 6.53 4.139% * 0.5381% (0.40 0.02 0.02) = 0.038% HB3 LYS+ 117 - HN THR 61 20.21 +/- 7.54 2.696% * 0.3359% (0.25 0.02 0.02) = 0.016% HG3 GLU- 75 - HN THR 61 20.17 +/- 2.72 1.147% * 0.3359% (0.25 0.02 0.02) = 0.007% HB VAL 80 - HN THR 61 19.76 +/- 1.20 0.760% * 0.2666% (0.20 0.02 0.02) = 0.003% HB3 PRO 86 - HN THR 61 26.98 +/- 2.40 0.312% * 0.2666% (0.20 0.02 0.02) = 0.001% Distance limit 4.78 A violated in 0 structures by 0.05 A, kept. Peak 1043 (1.45, 7.43, 108.50 ppm): 13 chemical-shift based assignments, quality = 0.995, support = 3.49, residual support = 21.9: * HG3 LYS+ 60 - HN THR 61 2.18 +/- 0.81 67.735% * 60.6564% (1.00 3.69 23.11) = 92.090% kept HG13 ILE 48 - HN THR 61 6.21 +/- 0.96 14.182% * 17.6681% (0.94 1.14 10.98) = 5.616% kept HG2 PRO 59 - HN THR 61 5.96 +/- 0.87 4.939% * 20.4556% (1.00 1.24 0.14) = 2.265% kept HG3 LYS+ 55 - HN THR 61 11.90 +/- 3.23 3.967% * 0.0914% (0.28 0.02 0.02) = 0.008% HD3 LYS+ 113 - HN THR 61 17.51 +/- 8.60 3.022% * 0.0820% (0.25 0.02 0.02) = 0.006% HG3 LYS+ 113 - HN THR 61 17.63 +/- 8.51 1.610% * 0.1121% (0.34 0.02 0.02) = 0.004% HG3 PRO 52 - HN THR 61 14.35 +/- 1.44 0.635% * 0.2512% (0.76 0.02 0.02) = 0.004% HB3 LYS+ 44 - HN THR 61 9.06 +/- 1.46 2.199% * 0.0650% (0.20 0.02 0.02) = 0.003% HB3 LEU 67 - HN THR 61 13.63 +/- 1.24 0.487% * 0.2258% (0.69 0.02 0.02) = 0.002% QG2 THR 38 - HN THR 61 13.55 +/- 0.85 0.670% * 0.0576% (0.17 0.02 0.02) = 0.001% HG3 ARG+ 22 - HN THR 61 17.41 +/- 1.84 0.271% * 0.0914% (0.28 0.02 0.02) = 0.001% HG LEU 90 - HN THR 61 27.50 +/- 3.23 0.084% * 0.1861% (0.57 0.02 0.02) = 0.000% QB ALA 70 - HN THR 61 18.90 +/- 1.32 0.200% * 0.0576% (0.17 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 1044 (0.37, 7.43, 108.50 ppm): 2 chemical-shift based assignments, quality = 0.249, support = 3.26, residual support = 11.0: * QD1 ILE 48 - HN THR 61 3.93 +/- 0.59 70.766% * 74.7995% (0.25 3.54 10.98) = 87.783% kept HG12 ILE 48 - HN THR 61 5.89 +/- 1.23 29.234% * 25.2005% (0.25 1.19 10.98) = 12.217% kept Distance limit 4.46 A violated in 0 structures by 0.01 A, kept. Peak 1045 (8.25, 8.25, 108.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1046 (4.27, 8.25, 108.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1047 (4.82, 8.25, 108.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1048 (3.90, 8.25, 108.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1049 (6.81, 8.25, 108.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1050 (9.03, 9.03, 108.30 ppm): 1 diagonal assignment: * HN THR 79 - HN THR 79 (0.92) kept Peak 1051 (4.55, 9.03, 108.30 ppm): 4 chemical-shift based assignments, quality = 0.308, support = 4.89, residual support = 28.8: * O HA LYS+ 78 - HN THR 79 2.56 +/- 0.22 98.756% * 99.4005% (0.31 10.0 4.89 28.84) = 99.998% kept HA LEU 17 - HN THR 79 16.62 +/- 1.49 0.432% * 0.3221% (1.00 1.0 0.02 0.02) = 0.001% HB THR 46 - HN THR 79 13.67 +/- 1.15 0.717% * 0.0436% (0.14 1.0 0.02 0.02) = 0.000% HA ALA 103 - HN THR 79 26.98 +/- 1.54 0.096% * 0.2339% (0.73 1.0 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 1052 (2.14, 9.03, 108.30 ppm): 10 chemical-shift based assignments, quality = 0.895, support = 4.89, residual support = 28.8: * HB3 LYS+ 78 - HN THR 79 2.55 +/- 0.50 91.968% * 97.6104% (0.90 4.89 28.84) = 99.972% kept HB3 GLU- 75 - HN THR 79 6.87 +/- 1.27 5.688% * 0.3232% (0.73 0.02 0.02) = 0.020% HB VAL 47 - HN THR 79 15.13 +/- 1.12 0.589% * 0.3402% (0.76 0.02 0.02) = 0.002% HG2 GLU- 45 - HN THR 79 15.57 +/- 0.88 0.577% * 0.3058% (0.69 0.02 0.02) = 0.002% HB2 ASP- 28 - HN THR 79 19.71 +/- 1.64 0.280% * 0.4211% (0.94 0.02 0.02) = 0.001% HG2 PRO 112 - HN THR 79 25.89 +/- 5.39 0.230% * 0.4106% (0.92 0.02 0.02) = 0.001% HB VAL 87 - HN THR 79 18.82 +/- 1.26 0.307% * 0.1110% (0.25 0.02 0.02) = 0.000% HB VAL 105 - HN THR 79 27.83 +/- 3.29 0.095% * 0.2167% (0.49 0.02 0.02) = 0.000% HB2 GLU- 56 - HN THR 79 25.94 +/- 3.14 0.143% * 0.1238% (0.28 0.02 0.02) = 0.000% HG2 PRO 104 - HN THR 79 27.56 +/- 3.63 0.126% * 0.1374% (0.31 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 1053 (2.36, 9.03, 108.30 ppm): 6 chemical-shift based assignments, quality = 0.249, support = 5.33, residual support = 28.8: * HB2 LYS+ 78 - HN THR 79 3.72 +/- 0.45 96.802% * 94.5687% (0.25 5.33 28.84) = 99.961% kept HG3 GLU- 50 - HN THR 79 19.12 +/- 2.35 0.888% * 1.4199% (1.00 0.02 0.02) = 0.014% HB2 GLU- 64 - HN THR 79 21.66 +/- 2.13 0.597% * 1.3949% (0.98 0.02 0.02) = 0.009% HB3 GLU- 50 - HN THR 79 18.68 +/- 1.57 0.890% * 0.7487% (0.53 0.02 0.02) = 0.007% HG2 PRO 112 - HN THR 79 25.89 +/- 5.39 0.417% * 1.1189% (0.79 0.02 0.02) = 0.005% HG3 GLU- 56 - HN THR 79 26.35 +/- 3.09 0.405% * 0.7487% (0.53 0.02 0.02) = 0.003% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 1054 (1.62, 9.03, 108.30 ppm): 11 chemical-shift based assignments, quality = 0.988, support = 4.85, residual support = 28.6: * HG3 LYS+ 78 - HN THR 79 4.05 +/- 0.57 81.678% * 90.5447% (0.99 4.89 28.84) = 99.071% kept HG LEU 43 - HN THR 79 9.08 +/- 0.85 9.223% * 7.2840% (0.83 0.47 0.02) = 0.900% kept HB ILE 68 - HN THR 79 13.55 +/- 0.86 2.483% * 0.3119% (0.83 0.02 0.02) = 0.010% HD3 LYS+ 32 - HN THR 79 17.75 +/- 1.80 1.209% * 0.2265% (0.61 0.02 0.02) = 0.004% HG12 ILE 101 - HN THR 79 20.28 +/- 2.05 0.814% * 0.2990% (0.80 0.02 0.02) = 0.003% HB VAL 122 - HN THR 79 30.51 +/- 9.84 0.757% * 0.3119% (0.83 0.02 0.02) = 0.003% HG2 LYS+ 110 - HN THR 79 28.13 +/- 7.14 0.599% * 0.3349% (0.90 0.02 0.02) = 0.003% HG LEU 23 - HN THR 79 20.54 +/- 1.03 0.697% * 0.2711% (0.73 0.02 0.02) = 0.003% HB3 PRO 52 - HN THR 79 25.41 +/- 0.99 0.367% * 0.2853% (0.76 0.02 0.02) = 0.001% HG2 ARG+ 22 - HN THR 79 18.24 +/- 1.98 1.163% * 0.0654% (0.17 0.02 0.02) = 0.001% HB3 LYS+ 32 - HN THR 79 18.31 +/- 1.34 1.011% * 0.0654% (0.17 0.02 0.02) = 0.001% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 1055 (7.53, 9.03, 108.30 ppm): 1 chemical-shift based assignment, quality = 0.964, support = 3.47, residual support = 20.4: * T HN ASP- 82 - HN THR 79 3.23 +/- 0.28 100.000% *100.0000% (0.96 10.00 3.47 20.43) = 100.000% kept Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 1056 (1.10, 9.03, 108.30 ppm): 3 chemical-shift based assignments, quality = 0.99, support = 4.63, residual support = 31.5: * QG2 THR 79 - HN THR 79 3.84 +/- 0.09 86.378% * 99.6110% (0.99 4.63 31.48) = 99.969% kept QG2 THR 95 - HN THR 79 7.58 +/- 0.94 12.892% * 0.1945% (0.45 0.02 0.02) = 0.029% QG2 THR 61 - HN THR 79 19.09 +/- 1.22 0.730% * 0.1945% (0.45 0.02 0.02) = 0.002% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 1057 (1.36, 9.03, 108.30 ppm): 7 chemical-shift based assignments, quality = 0.741, support = 3.89, residual support = 24.7: * HG2 LYS+ 78 - HN THR 79 3.88 +/- 0.89 47.487% * 55.8482% (0.73 4.67 28.84) = 72.747% kept HG3 LYS+ 81 - HN THR 79 5.17 +/- 1.59 34.227% * 17.8129% (0.94 1.14 7.20) = 16.724% kept QG2 THR 39 - HN THR 79 5.97 +/- 0.33 15.165% * 25.2583% (0.53 2.91 24.32) = 10.507% kept HB3 LYS+ 20 - HN THR 79 14.38 +/- 1.28 1.053% * 0.3232% (0.98 0.02 0.02) = 0.009% HB3 LEU 17 - HN THR 79 16.89 +/- 2.00 0.711% * 0.3268% (0.99 0.02 0.02) = 0.006% QB ALA 11 - HN THR 79 19.79 +/- 2.67 0.445% * 0.3182% (0.96 0.02 0.02) = 0.004% HG13 ILE 68 - HN THR 79 14.89 +/- 0.64 0.912% * 0.1125% (0.34 0.02 0.02) = 0.003% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 1058 (8.32, 8.33, 108.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1059 (3.92, 8.33, 108.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1060 (8.23, 8.24, 106.55 ppm): 1 diagonal assignment: * HN GLY 58 - HN GLY 58 (0.95) kept Peak 1061 (2.21, 8.24, 106.55 ppm): 14 chemical-shift based assignments, quality = 0.887, support = 3.78, residual support = 20.6: * O HA1 GLY 58 - HN GLY 58 2.49 +/- 0.24 75.415% * 99.1850% (0.89 10.0 3.78 20.56) = 99.977% kept HB2 PRO 52 - HN GLY 58 8.29 +/- 1.66 8.227% * 0.0538% (0.48 1.0 0.02 0.02) = 0.006% HB2 GLU- 50 - HN GLY 58 10.59 +/- 2.56 4.736% * 0.0886% (0.79 1.0 0.02 0.02) = 0.006% HG2 PRO 112 - HN GLY 58 12.93 +/- 6.70 3.783% * 0.1104% (0.99 1.0 0.02 0.02) = 0.006% HG3 GLN 102 - HN GLY 58 11.78 +/- 3.35 1.719% * 0.0671% (0.60 1.0 0.02 0.02) = 0.002% HG3 MET 126 - HN GLY 58 27.54 +/- 9.86 0.582% * 0.1067% (0.95 1.0 0.02 0.02) = 0.001% HG2 MET 126 - HN GLY 58 27.13 +/- 9.99 0.677% * 0.0760% (0.68 1.0 0.02 0.02) = 0.001% HG3 MET 97 - HN GLY 58 14.97 +/- 2.10 0.458% * 0.0992% (0.89 1.0 0.02 0.02) = 0.001% HG3 GLU- 109 - HN GLY 58 16.56 +/- 4.32 0.787% * 0.0538% (0.48 1.0 0.02 0.02) = 0.001% HB VAL 99 - HN GLY 58 10.01 +/- 1.29 1.432% * 0.0246% (0.22 1.0 0.02 0.02) = 0.000% HB3 PRO 104 - HN GLY 58 14.91 +/- 3.95 0.982% * 0.0219% (0.20 1.0 0.02 0.02) = 0.000% HG3 GLU- 18 - HN GLY 58 19.45 +/- 1.75 0.192% * 0.0803% (0.72 1.0 0.02 0.02) = 0.000% HB3 GLU- 45 - HN GLY 58 13.60 +/- 2.29 0.776% * 0.0171% (0.15 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLY 58 21.82 +/- 3.14 0.234% * 0.0155% (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 1062 (2.80, 8.24, 106.55 ppm): 6 chemical-shift based assignments, quality = 0.935, support = 3.51, residual support = 20.6: * O HA2 GLY 58 - HN GLY 58 2.58 +/- 0.25 94.043% * 99.6735% (0.94 10.0 3.51 20.56) = 99.995% kept HE3 LYS+ 111 - HN GLY 58 15.55 +/- 7.38 3.516% * 0.0805% (0.76 1.0 0.02 0.02) = 0.003% HE3 LYS+ 32 - HN GLY 58 14.93 +/- 3.13 0.798% * 0.0973% (0.91 1.0 0.02 0.02) = 0.001% HB2 ASN 119 - HN GLY 58 20.35 +/- 7.43 0.692% * 0.0639% (0.60 1.0 0.02 0.02) = 0.000% HB3 ASN 119 - HN GLY 58 19.81 +/- 7.62 0.823% * 0.0209% (0.20 1.0 0.02 0.02) = 0.000% HB3 ASN 89 - HN GLY 58 25.04 +/- 2.88 0.128% * 0.0639% (0.60 1.0 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 1063 (4.38, 8.24, 106.55 ppm): 13 chemical-shift based assignments, quality = 0.484, support = 2.84, residual support = 14.8: * O HA ASN 57 - HN GLY 58 3.21 +/- 0.49 58.188% * 93.6918% (0.48 10.0 2.86 14.87) = 99.206% kept HA LYS+ 60 - HN GLY 58 7.08 +/- 1.15 8.009% * 2.9932% (0.94 1.0 0.33 0.02) = 0.436% kept HA TRP 51 - HN GLY 58 7.04 +/- 1.56 8.379% * 2.1068% (0.91 1.0 0.24 10.65) = 0.321% kept HA2 GLY 26 - HN GLY 58 11.99 +/- 3.51 4.355% * 0.1167% (0.60 1.0 0.02 0.02) = 0.009% HB THR 61 - HN GLY 58 9.95 +/- 1.88 3.636% * 0.1398% (0.72 1.0 0.02 0.02) = 0.009% HA PRO 112 - HN GLY 58 13.69 +/- 7.03 11.426% * 0.0381% (0.20 1.0 0.02 0.02) = 0.008% HA SER 27 - HN GLY 58 13.55 +/- 2.57 1.313% * 0.1921% (0.99 1.0 0.02 0.02) = 0.005% HA PRO 104 - HN GLY 58 14.70 +/- 3.53 1.768% * 0.0657% (0.34 1.0 0.02 0.02) = 0.002% HA PRO 116 - HN GLY 58 17.23 +/- 7.93 2.164% * 0.0297% (0.15 1.0 0.02 0.02) = 0.001% HA ALA 37 - HN GLY 58 23.15 +/- 2.40 0.212% * 0.1908% (0.98 1.0 0.02 0.02) = 0.001% HA SER 88 - HN GLY 58 24.83 +/- 2.87 0.144% * 0.1670% (0.86 1.0 0.02 0.02) = 0.000% HA ALA 91 - HN GLY 58 26.28 +/- 3.28 0.131% * 0.1821% (0.94 1.0 0.02 0.02) = 0.000% HA THR 95 - HN GLY 58 20.29 +/- 1.28 0.274% * 0.0863% (0.44 1.0 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 1064 (8.81, 8.24, 106.55 ppm): 4 chemical-shift based assignments, quality = 0.91, support = 2.84, residual support = 14.7: * T HN ASN 57 - HN GLY 58 2.75 +/- 0.65 82.673% * 95.2692% (0.91 10.00 2.86 14.87) = 99.075% kept HN LYS+ 60 - HN GLY 58 5.99 +/- 1.25 15.907% * 4.6188% (0.60 1.00 1.48 0.02) = 0.924% kept HN LYS+ 32 - HN GLY 58 16.32 +/- 2.61 0.991% * 0.0862% (0.83 1.00 0.02 0.02) = 0.001% HN SER 69 - HN GLY 58 18.38 +/- 2.24 0.430% * 0.0257% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 1065 (1.73, 8.24, 106.55 ppm): 6 chemical-shift based assignments, quality = 0.325, support = 2.56, residual support = 16.3: HD3 PRO 59 - HN GLY 58 3.63 +/- 0.83 61.867% * 48.6987% (0.22 2.97 19.90) = 81.366% kept HB ILE 48 - HN GLY 58 8.62 +/- 2.33 13.924% * 47.9994% (0.79 0.81 0.46) = 18.049% kept HB2 LYS+ 117 - HN GLY 58 16.78 +/- 8.65 12.274% * 0.8935% (0.60 0.02 0.02) = 0.296% kept HB3 LEU 23 - HN GLY 58 9.08 +/- 2.09 8.215% * 0.9530% (0.64 0.02 0.02) = 0.211% kept HB2 GLN 16 - HN GLY 58 14.35 +/- 2.83 2.182% * 0.9530% (0.64 0.02 0.02) = 0.056% HB2 LEU 17 - HN GLY 58 13.91 +/- 1.93 1.539% * 0.5025% (0.34 0.02 0.02) = 0.021% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 1066 (9.49, 8.24, 106.55 ppm): 3 chemical-shift based assignments, quality = 0.756, support = 2.22, residual support = 10.7: * HE1 TRP 51 - HN GLY 58 3.73 +/- 0.98 96.569% * 98.5517% (0.76 2.22 10.65) = 99.980% kept HN ALA 70 - HN GLY 58 20.15 +/- 1.89 1.093% * 1.1588% (0.99 0.02 0.02) = 0.013% HN HIS+ 98 - HN GLY 58 15.47 +/- 1.63 2.338% * 0.2896% (0.25 0.02 0.02) = 0.007% Distance limit 4.61 A violated in 0 structures by 0.08 A, kept. Peak 1067 (2.90, 8.24, 106.55 ppm): 5 chemical-shift based assignments, quality = 0.856, support = 3.65, residual support = 14.8: * HB3 ASN 57 - HN GLY 58 3.42 +/- 0.77 83.562% * 97.2439% (0.86 3.66 14.87) = 99.782% kept HE3 LYS+ 60 - HN GLY 58 10.15 +/- 2.14 9.258% * 1.7652% (0.17 0.33 0.02) = 0.201% kept HB2 CYS 121 - HN GLY 58 19.37 +/- 8.39 5.700% * 0.1529% (0.25 0.02 0.02) = 0.011% HB2 HIS+ 98 - HN GLY 58 15.18 +/- 1.34 1.264% * 0.3471% (0.56 0.02 0.02) = 0.005% HE3 LYS+ 81 - HN GLY 58 27.76 +/- 2.18 0.216% * 0.4910% (0.79 0.02 0.02) = 0.001% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 1068 (-0.95, 8.24, 103.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1069 (6.70, 8.24, 103.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1070 (3.15, 8.24, 103.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1071 (3.45, 8.37, 103.40 ppm): 6 chemical-shift based assignments, quality = 0.409, support = 3.16, residual support = 16.2: * O HA1 GLY 71 - HN GLY 71 2.33 +/- 0.16 97.556% * 99.0547% (0.41 10.0 3.16 16.21) = 99.995% kept HA VAL 80 - HN GLY 71 12.35 +/- 1.78 1.016% * 0.2090% (0.86 1.0 0.02 0.02) = 0.002% HA VAL 40 - HN GLY 71 12.25 +/- 0.98 0.806% * 0.2161% (0.89 1.0 0.02 0.02) = 0.002% HA VAL 62 - HN GLY 71 17.45 +/- 2.18 0.281% * 0.2279% (0.94 1.0 0.02 0.02) = 0.001% HA ILE 48 - HN GLY 71 18.85 +/- 1.24 0.201% * 0.1559% (0.64 1.0 0.02 0.02) = 0.000% HD3 PRO 31 - HN GLY 71 21.60 +/- 1.84 0.140% * 0.1364% (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 1072 (8.36, 8.37, 103.40 ppm): 1 diagonal assignment: * HN GLY 71 - HN GLY 71 (0.92) kept Peak 1073 (4.10, 8.37, 103.40 ppm): 6 chemical-shift based assignments, quality = 0.993, support = 2.84, residual support = 16.7: * O HA ALA 70 - HN GLY 71 2.68 +/- 0.42 98.356% * 99.6332% (0.99 10.0 2.84 16.65) = 99.999% kept HA LYS+ 63 - HN GLY 71 18.12 +/- 1.68 0.393% * 0.0990% (0.99 1.0 0.02 0.02) = 0.000% HA THR 24 - HN GLY 71 16.73 +/- 1.40 0.493% * 0.0763% (0.76 1.0 0.02 0.02) = 0.000% HA THR 46 - HN GLY 71 19.40 +/- 1.01 0.316% * 0.0866% (0.86 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN GLY 71 21.44 +/- 1.03 0.237% * 0.0800% (0.80 1.0 0.02 0.02) = 0.000% HA ARG+ 53 - HN GLY 71 22.69 +/- 2.12 0.206% * 0.0249% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.02 A, kept. Peak 1074 (0.66, 8.37, 103.40 ppm): 7 chemical-shift based assignments, quality = 0.248, support = 2.11, residual support = 9.21: * QG2 ILE 68 - HN GLY 71 2.98 +/- 0.51 91.755% * 90.7312% (0.25 2.12 9.22) = 99.870% kept QG1 VAL 62 - HN GLY 71 15.12 +/- 3.05 1.203% * 2.6273% (0.76 0.02 0.02) = 0.038% QG2 ILE 101 - HN GLY 71 10.97 +/- 1.22 2.801% * 1.0046% (0.29 0.02 0.02) = 0.034% QG2 ILE 48 - HN GLY 71 17.58 +/- 1.12 0.598% * 3.1435% (0.91 0.02 0.02) = 0.023% QG2 VAL 94 - HN GLY 71 13.41 +/- 2.14 1.357% * 0.8572% (0.25 0.02 0.02) = 0.014% QD1 ILE 19 - HN GLY 71 12.67 +/- 1.19 1.448% * 0.6803% (0.20 0.02 0.02) = 0.012% HG12 ILE 19 - HN GLY 71 15.23 +/- 1.73 0.839% * 0.9558% (0.28 0.02 0.02) = 0.010% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 1075 (1.47, 8.37, 103.40 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 3.84, residual support = 16.5: * QB ALA 70 - HN GLY 71 3.57 +/- 0.45 89.106% * 86.0574% (0.64 3.88 16.65) = 98.995% kept HB3 LEU 67 - HN GLY 71 8.72 +/- 0.58 6.677% * 11.3380% (0.99 0.33 0.02) = 0.977% kept HB3 LYS+ 44 - HN GLY 71 14.88 +/- 1.10 1.377% * 0.4713% (0.68 0.02 0.02) = 0.008% HG13 ILE 48 - HN GLY 71 18.27 +/- 1.57 0.745% * 0.5731% (0.83 0.02 0.02) = 0.006% HG2 PRO 59 - HN GLY 71 17.86 +/- 2.92 0.938% * 0.4438% (0.64 0.02 0.02) = 0.005% HG3 PRO 52 - HN GLY 71 20.06 +/- 1.81 0.567% * 0.6725% (0.98 0.02 0.02) = 0.005% HG3 LYS+ 60 - HN GLY 71 20.01 +/- 2.30 0.590% * 0.4438% (0.64 0.02 0.02) = 0.003% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 1076 (7.96, 8.37, 103.40 ppm): 2 chemical-shift based assignments, quality = 0.96, support = 4.24, residual support = 15.0: * HN LYS+ 72 - HN GLY 71 2.81 +/- 0.31 99.250% * 99.8782% (0.96 4.24 14.98) = 99.999% kept HN LEU 43 - HN GLY 71 14.95 +/- 1.02 0.750% * 0.1218% (0.25 0.02 0.02) = 0.001% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 1077 (9.50, 8.37, 103.40 ppm): 2 chemical-shift based assignments, quality = 0.941, support = 2.84, residual support = 16.7: * HN ALA 70 - HN GLY 71 3.10 +/- 0.41 99.393% * 99.3017% (0.94 2.84 16.65) = 99.996% kept HE1 TRP 51 - HN GLY 71 18.27 +/- 1.96 0.607% * 0.6983% (0.94 0.02 0.02) = 0.004% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 1078 (4.90, 8.37, 103.40 ppm): 1 chemical-shift based assignment, quality = 0.446, support = 0.02, residual support = 0.02: HA ILE 19 - HN GLY 71 13.67 +/- 1.74 100.000% *100.0000% (0.45 0.02 0.02) = 100.000% kept Reference assignment not found: HA SER 69 - HN GLY 71 Distance limit 5.40 A violated in 20 structures by 8.27 A, eliminated. Peak unassigned. Peak 1079 (-0.95, 12.93, 103.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1080 (10.50, 12.93, 103.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1081 (9.88, 12.93, 103.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1082 (5.92, 12.93, 103.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1083 (0.57, 12.93, 103.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1084 (-0.39, 12.93, 103.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1085 (1.38, 12.93, 103.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1086 (4.85, 12.93, 103.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1087 (0.84, 8.42, 122.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1088 (1.98, 8.42, 122.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1089 (4.77, 8.42, 122.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1090 (9.35, 9.36, 115.05 ppm): 1 diagonal assignment: * HN THR 24 - HN THR 24 (0.88) kept Peak 1091 (4.78, 9.36, 115.05 ppm): 2 chemical-shift based assignments, quality = 0.403, support = 6.1, residual support = 21.1: * O HA LEU 23 - HN THR 24 2.54 +/- 0.33 99.419% * 99.7621% (0.40 10.0 6.10 21.13) = 99.999% kept HA ASN 15 - HN THR 24 16.13 +/- 2.70 0.581% * 0.2379% (0.96 1.0 0.02 0.02) = 0.001% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 1092 (1.54, 9.36, 115.05 ppm): 9 chemical-shift based assignments, quality = 0.819, support = 4.62, residual support = 31.9: * QG2 THR 24 - HN THR 24 2.10 +/- 0.28 93.216% * 98.3613% (0.82 4.62 31.92) = 99.980% kept HG13 ILE 29 - HN THR 24 8.12 +/- 1.50 2.492% * 0.3701% (0.71 0.02 0.02) = 0.010% HG12 ILE 29 - HN THR 24 7.67 +/- 1.26 2.597% * 0.2682% (0.52 0.02 0.02) = 0.008% QB ALA 42 - HN THR 24 16.93 +/- 0.81 0.215% * 0.2682% (0.52 0.02 0.02) = 0.001% HG LEU 17 - HN THR 24 12.77 +/- 2.48 0.537% * 0.0893% (0.17 0.02 0.02) = 0.001% HD3 LYS+ 60 - HN THR 24 15.30 +/- 2.50 0.354% * 0.1135% (0.22 0.02 0.02) = 0.000% HB3 LEU 90 - HN THR 24 21.51 +/- 3.55 0.123% * 0.3092% (0.59 0.02 0.02) = 0.000% HB ILE 19 - HN THR 24 13.59 +/- 0.88 0.408% * 0.0786% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 81 - HN THR 24 26.14 +/- 0.91 0.058% * 0.1417% (0.27 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 1093 (1.72, 9.36, 115.05 ppm): 4 chemical-shift based assignments, quality = 0.151, support = 4.95, residual support = 21.1: * HB3 LEU 23 - HN THR 24 3.42 +/- 0.74 76.171% * 96.3006% (0.15 4.96 21.13) = 99.764% kept HG2 PRO 52 - HN THR 24 8.04 +/- 3.17 20.589% * 0.5604% (0.22 0.02 0.02) = 0.157% kept HB2 GLN 16 - HN THR 24 13.43 +/- 2.36 2.008% * 2.5114% (0.98 0.02 0.02) = 0.069% HB ILE 48 - HN THR 24 14.80 +/- 1.46 1.231% * 0.6276% (0.24 0.02 0.02) = 0.011% Distance limit 4.09 A violated in 0 structures by 0.07 A, kept. Peak 1094 (4.09, 9.36, 115.05 ppm): 8 chemical-shift based assignments, quality = 0.879, support = 3.92, residual support = 31.9: * O HA THR 24 - HN THR 24 2.88 +/- 0.05 95.466% * 99.6936% (0.88 10.0 3.92 31.92) = 99.998% kept HB3 SER 49 - HN THR 24 15.67 +/- 1.78 0.715% * 0.0719% (0.63 1.0 0.02 0.02) = 0.001% HA VAL 125 - HN THR 24 24.60 +/- 8.46 1.253% * 0.0309% (0.27 1.0 0.02 0.02) = 0.000% HA LYS+ 63 - HN THR 24 16.48 +/- 2.25 0.613% * 0.0629% (0.55 1.0 0.02 0.02) = 0.000% HA ALA 70 - HN THR 24 17.48 +/- 1.45 0.454% * 0.0585% (0.52 1.0 0.02 0.02) = 0.000% HB2 SER 49 - HN THR 24 16.13 +/- 1.78 0.662% * 0.0379% (0.33 1.0 0.02 0.02) = 0.000% HA THR 46 - HN THR 24 16.30 +/- 1.14 0.558% * 0.0247% (0.22 1.0 0.02 0.02) = 0.000% HB THR 38 - HN THR 24 20.40 +/- 1.09 0.279% * 0.0195% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 1095 (1.91, 9.36, 115.05 ppm): 13 chemical-shift based assignments, quality = 0.926, support = 5.44, residual support = 21.0: * HB2 LEU 23 - HN THR 24 3.26 +/- 0.93 62.437% * 94.0274% (0.93 5.47 21.13) = 99.582% kept HB ILE 29 - HN THR 24 9.44 +/- 1.20 4.431% * 3.8365% (0.78 0.26 0.02) = 0.288% kept HB3 GLN 102 - HN THR 24 8.29 +/- 1.86 10.624% * 0.3262% (0.88 0.02 0.02) = 0.059% HB2 GLU- 10 - HN THR 24 16.48 +/- 5.99 7.763% * 0.1631% (0.44 0.02 0.02) = 0.021% HB2 PRO 112 - HN THR 24 13.13 +/- 5.82 3.604% * 0.3251% (0.88 0.02 0.02) = 0.020% HB3 ARG+ 53 - HN THR 24 11.34 +/- 2.75 2.291% * 0.2353% (0.63 0.02 0.02) = 0.009% HG2 PRO 112 - HN THR 24 12.32 +/- 5.44 4.140% * 0.1115% (0.30 0.02 0.02) = 0.008% HD3 LYS+ 63 - HN THR 24 17.98 +/- 2.77 0.718% * 0.3605% (0.97 0.02 0.02) = 0.004% HB3 CYS 123 - HN THR 24 22.96 +/- 7.57 0.873% * 0.1770% (0.48 0.02 0.02) = 0.003% HB3 GLN 16 - HN THR 24 14.00 +/- 2.46 1.463% * 0.1011% (0.27 0.02 0.02) = 0.003% HB2 PRO 116 - HN THR 24 18.96 +/- 5.53 0.762% * 0.1631% (0.44 0.02 0.02) = 0.002% HG2 GLU- 18 - HN THR 24 17.93 +/- 0.90 0.563% * 0.1011% (0.27 0.02 0.02) = 0.001% HB2 GLU- 75 - HN THR 24 22.03 +/- 1.75 0.331% * 0.0720% (0.19 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 1096 (4.42, 9.36, 115.05 ppm): 11 chemical-shift based assignments, quality = 0.819, support = 3.32, residual support = 31.9: * O HB THR 24 - HN THR 24 2.96 +/- 0.48 78.508% * 99.4041% (0.82 10.0 3.32 31.92) = 99.983% kept HA LYS+ 111 - HN THR 24 13.36 +/- 4.89 6.656% * 0.1032% (0.85 1.0 0.02 0.02) = 0.009% HA PRO 104 - HN THR 24 10.91 +/- 2.65 6.202% * 0.0331% (0.27 1.0 0.02 0.02) = 0.003% HA PRO 112 - HN THR 24 13.63 +/- 5.45 3.193% * 0.0534% (0.44 1.0 0.02 0.02) = 0.002% HA LYS+ 66 - HN THR 24 13.76 +/- 1.81 1.023% * 0.1126% (0.93 1.0 0.02 0.02) = 0.001% HA HIS+ 14 - HN THR 24 18.18 +/- 2.99 0.515% * 0.0909% (0.75 1.0 0.02 0.02) = 0.001% HA ASN 57 - HN THR 24 11.83 +/- 2.46 2.097% * 0.0208% (0.17 1.0 0.02 0.02) = 0.001% HA PRO 86 - HN THR 24 19.24 +/- 2.58 0.452% * 0.0722% (0.59 1.0 0.02 0.02) = 0.000% HA PRO 116 - HN THR 24 19.56 +/- 4.96 0.474% * 0.0626% (0.52 1.0 0.02 0.02) = 0.000% HA THR 95 - HN THR 24 17.14 +/- 0.86 0.493% * 0.0236% (0.19 1.0 0.02 0.02) = 0.000% HA MET 118 - HN THR 24 21.38 +/- 5.05 0.389% * 0.0236% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 1098 (4.27, 8.43, 123.78 ppm): 38 chemical-shift based assignments, quality = 0.962, support = 2.81, residual support = 16.1: * O HA PRO 52 - HN ARG+ 53 2.51 +/- 0.31 34.291% * 67.2149% (0.99 10.0 3.89 24.88) = 62.822% kept O HA VAL 122 - HN CYS 123 2.27 +/- 0.11 43.621% * 31.2462% (0.92 10.0 1.00 1.37) = 37.150% kept HA VAL 122 - HN ARG+ 53 18.59 +/- 8.86 2.782% * 0.0620% (0.91 1.0 0.02 0.02) = 0.005% HA GLU- 56 - HN ARG+ 53 7.90 +/- 1.85 2.342% * 0.0620% (0.91 1.0 0.02 0.11) = 0.004% HA PRO 52 - HN CYS 123 19.40 +/- 8.94 1.765% * 0.0677% (1.00 1.0 0.02 0.02) = 0.003% HA CYS 121 - HN CYS 123 6.04 +/- 0.40 2.340% * 0.0356% (0.52 1.0 0.02 0.02) = 0.002% HB3 CYS 121 - HN CYS 123 6.86 +/- 0.70 1.752% * 0.0465% (0.68 1.0 0.02 0.02) = 0.002% HB3 CYS 121 - HN ARG+ 53 19.57 +/- 8.72 1.723% * 0.0462% (0.68 1.0 0.02 0.02) = 0.002% HA VAL 94 - HN CYS 123 25.07 +/-11.04 0.629% * 0.0675% (0.99 1.0 0.02 0.02) = 0.001% HA GLU- 107 - HN ARG+ 53 16.21 +/- 5.32 0.990% * 0.0301% (0.44 1.0 0.02 0.02) = 0.001% HA THR 106 - HN ARG+ 53 16.85 +/- 4.93 0.747% * 0.0381% (0.56 1.0 0.02 0.02) = 0.001% HA CYS 121 - HN ARG+ 53 19.95 +/- 8.47 0.787% * 0.0354% (0.52 1.0 0.02 0.02) = 0.001% HA SER 85 - HN CYS 123 26.24 +/-11.94 0.355% * 0.0677% (1.00 1.0 0.02 0.02) = 0.001% HA ASN 119 - HN CYS 123 9.70 +/- 1.40 0.728% * 0.0304% (0.45 1.0 0.02 0.02) = 0.001% HA ARG+ 84 - HN CYS 123 26.25 +/-11.36 0.287% * 0.0677% (1.00 1.0 0.02 0.02) = 0.001% HA GLU- 56 - HN CYS 123 20.65 +/- 9.10 0.272% * 0.0625% (0.92 1.0 0.02 0.02) = 0.000% HA ASN 119 - HN ARG+ 53 19.83 +/- 8.18 0.522% * 0.0301% (0.44 1.0 0.02 0.02) = 0.000% HA LEU 90 - HN CYS 123 26.56 +/-12.08 0.222% * 0.0587% (0.86 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN ARG+ 53 10.49 +/- 2.64 0.828% * 0.0118% (0.17 1.0 0.02 0.02) = 0.000% HA ASP- 36 - HN CYS 123 28.59 +/-12.25 0.429% * 0.0209% (0.31 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HN ARG+ 53 15.67 +/- 2.47 0.160% * 0.0538% (0.79 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HN CYS 123 24.49 +/- 6.78 0.129% * 0.0542% (0.80 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN CYS 123 21.22 +/- 8.54 0.563% * 0.0119% (0.17 1.0 0.02 0.02) = 0.000% HA ALA 11 - HN ARG+ 53 16.00 +/- 3.94 0.249% * 0.0229% (0.34 1.0 0.02 0.02) = 0.000% HA GLU- 107 - HN CYS 123 20.56 +/- 5.78 0.185% * 0.0304% (0.45 1.0 0.02 0.02) = 0.000% HA VAL 94 - HN ARG+ 53 18.89 +/- 1.47 0.080% * 0.0671% (0.99 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN ARG+ 53 11.08 +/- 1.10 0.401% * 0.0121% (0.18 1.0 0.02 0.02) = 0.000% HA ALA 11 - HN CYS 123 25.07 +/-10.04 0.206% * 0.0231% (0.34 1.0 0.02 0.02) = 0.000% HA THR 106 - HN CYS 123 21.26 +/- 5.63 0.114% * 0.0383% (0.56 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HN ARG+ 53 21.13 +/- 1.58 0.056% * 0.0672% (0.99 1.0 0.02 0.02) = 0.000% HA SER 85 - HN ARG+ 53 21.81 +/- 2.10 0.054% * 0.0672% (0.99 1.0 0.02 0.02) = 0.000% HA LEU 90 - HN ARG+ 53 21.94 +/- 3.25 0.058% * 0.0583% (0.86 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HN CYS 123 31.05 +/- 8.40 0.047% * 0.0517% (0.76 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HN ARG+ 53 24.72 +/- 1.65 0.035% * 0.0514% (0.76 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN CYS 123 22.77 +/- 8.61 0.125% * 0.0122% (0.18 1.0 0.02 0.02) = 0.000% HA ASN 76 - HN CYS 123 30.67 +/- 8.36 0.043% * 0.0278% (0.41 1.0 0.02 0.02) = 0.000% HA ASN 76 - HN ARG+ 53 24.07 +/- 1.55 0.038% * 0.0276% (0.41 1.0 0.02 0.02) = 0.000% HA ASP- 36 - HN ARG+ 53 23.06 +/- 1.43 0.044% * 0.0207% (0.30 1.0 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 1099 (1.90, 8.43, 123.78 ppm): 26 chemical-shift based assignments, quality = 0.959, support = 4.69, residual support = 41.5: * O HB3 ARG+ 53 - HN ARG+ 53 2.28 +/- 0.24 48.957% * 61.3973% (0.95 10.0 5.73 52.89) = 77.484% kept O HB3 CYS 123 - HN CYS 123 2.93 +/- 0.39 25.855% * 32.9079% (1.00 10.0 1.03 1.82) = 21.933% kept HD3 PRO 52 - HN ARG+ 53 5.49 +/- 0.45 4.542% * 4.8421% (0.27 1.0 5.47 24.88) = 0.567% kept HG2 PRO 112 - HN ARG+ 53 14.04 +/- 6.93 6.760% * 0.0169% (0.26 1.0 0.02 0.02) = 0.003% HB2 PRO 112 - HN ARG+ 53 14.80 +/- 6.78 1.534% * 0.0569% (0.88 1.0 0.02 0.02) = 0.002% HG2 GLU- 18 - HN CYS 123 24.01 +/-10.89 1.437% * 0.0591% (0.92 1.0 0.02 0.02) = 0.002% HB3 CYS 123 - HN ARG+ 53 20.63 +/- 9.50 0.898% * 0.0636% (0.99 1.0 0.02 0.02) = 0.001% HB3 ARG+ 53 - HN CYS 123 19.39 +/- 9.54 0.766% * 0.0618% (0.96 1.0 0.02 0.02) = 0.001% HB3 GLN 16 - HN ARG+ 53 12.01 +/- 3.21 0.582% * 0.0587% (0.91 1.0 0.02 0.02) = 0.001% HB2 LEU 23 - HN ARG+ 53 8.99 +/- 1.74 1.668% * 0.0196% (0.30 1.0 0.02 0.02) = 0.001% HG3 LYS+ 120 - HN CYS 123 8.96 +/- 1.24 0.971% * 0.0312% (0.48 1.0 0.02 0.02) = 0.001% HB2 PRO 112 - HN CYS 123 15.19 +/- 3.83 0.443% * 0.0573% (0.89 1.0 0.02 0.02) = 0.001% HD3 PRO 52 - HN CYS 123 19.76 +/- 8.60 1.377% * 0.0178% (0.28 1.0 0.02 0.02) = 0.001% HB3 GLN 102 - HN ARG+ 53 14.75 +/- 3.39 0.357% * 0.0486% (0.76 1.0 0.02 0.02) = 0.000% HB3 GLN 102 - HN CYS 123 22.52 +/- 7.72 0.327% * 0.0490% (0.76 1.0 0.02 0.02) = 0.000% HB3 GLN 16 - HN CYS 123 21.64 +/- 8.43 0.234% * 0.0591% (0.92 1.0 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN ARG+ 53 21.27 +/- 8.58 0.342% * 0.0310% (0.48 1.0 0.02 0.02) = 0.000% HB2 LEU 23 - HN CYS 123 20.93 +/- 7.27 0.531% * 0.0198% (0.31 1.0 0.02 0.02) = 0.000% HB3 ARG+ 84 - HN CYS 123 27.15 +/-12.11 0.579% * 0.0160% (0.25 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - HN CYS 123 15.44 +/- 4.27 0.488% * 0.0170% (0.26 1.0 0.02 0.02) = 0.000% HG2 GLU- 18 - HN ARG+ 53 16.97 +/- 1.54 0.140% * 0.0587% (0.91 1.0 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN ARG+ 53 17.94 +/- 3.76 0.215% * 0.0360% (0.56 1.0 0.02 0.02) = 0.000% HB ILE 29 - HN ARG+ 53 10.44 +/- 1.11 0.687% * 0.0111% (0.17 1.0 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN CYS 123 27.08 +/- 8.02 0.069% * 0.0363% (0.56 1.0 0.02 0.02) = 0.000% HB ILE 29 - HN CYS 123 21.78 +/- 7.73 0.190% * 0.0112% (0.17 1.0 0.02 0.02) = 0.000% HB3 ARG+ 84 - HN ARG+ 53 22.89 +/- 1.87 0.053% * 0.0159% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 1100 (4.12, 8.43, 123.78 ppm): 18 chemical-shift based assignments, quality = 0.953, support = 5.1, residual support = 52.9: * O HA ARG+ 53 - HN ARG+ 53 2.79 +/- 0.07 83.424% * 99.0088% (0.95 10.0 5.10 52.89) = 99.986% kept HA LYS+ 110 - HN CYS 123 17.02 +/- 5.18 4.370% * 0.0790% (0.76 1.0 0.02 0.02) = 0.004% HA LYS+ 110 - HN ARG+ 53 16.26 +/- 5.29 2.496% * 0.0784% (0.76 1.0 0.02 0.02) = 0.002% HA ARG+ 53 - HN CYS 123 19.30 +/- 9.21 1.774% * 0.0997% (0.96 1.0 0.02 0.02) = 0.002% HB3 SER 49 - HN ARG+ 53 11.08 +/- 1.10 1.504% * 0.0963% (0.93 1.0 0.02 0.02) = 0.002% HA THR 46 - HN ARG+ 53 13.01 +/- 0.90 0.872% * 0.0705% (0.68 1.0 0.02 0.02) = 0.001% HB2 SER 88 - HN CYS 123 26.62 +/-11.80 1.242% * 0.0463% (0.45 1.0 0.02 0.02) = 0.001% HB3 SER 49 - HN CYS 123 22.77 +/- 8.61 0.442% * 0.0970% (0.93 1.0 0.02 0.02) = 0.001% HA LYS+ 63 - HN ARG+ 53 16.53 +/- 3.37 0.995% * 0.0317% (0.30 1.0 0.02 0.02) = 0.000% HA THR 46 - HN CYS 123 23.69 +/- 8.35 0.370% * 0.0710% (0.68 1.0 0.02 0.02) = 0.000% HA VAL 87 - HN CYS 123 26.27 +/-12.05 0.986% * 0.0159% (0.15 1.0 0.02 0.02) = 0.000% HA2 GLY 71 - HN CYS 123 29.57 +/- 8.88 0.216% * 0.0710% (0.68 1.0 0.02 0.02) = 0.000% HA ALA 70 - HN CYS 123 28.91 +/- 9.66 0.377% * 0.0352% (0.34 1.0 0.02 0.02) = 0.000% HA LYS+ 63 - HN CYS 123 25.69 +/- 7.49 0.286% * 0.0319% (0.31 1.0 0.02 0.02) = 0.000% HB2 SER 88 - HN ARG+ 53 22.76 +/- 3.05 0.190% * 0.0460% (0.44 1.0 0.02 0.02) = 0.000% HA2 GLY 71 - HN ARG+ 53 24.93 +/- 1.68 0.123% * 0.0705% (0.68 1.0 0.02 0.02) = 0.000% HA ALA 70 - HN ARG+ 53 24.20 +/- 1.84 0.137% * 0.0350% (0.34 1.0 0.02 0.02) = 0.000% HA VAL 87 - HN ARG+ 53 22.71 +/- 3.17 0.194% * 0.0158% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 1101 (4.50, 8.43, 123.78 ppm): 14 chemical-shift based assignments, quality = 0.761, support = 1.59, residual support = 1.81: * O HA CYS 123 - HN CYS 123 2.85 +/- 0.07 78.202% * 95.3373% (0.76 10.0 1.59 1.82) = 99.634% kept HA LYS+ 55 - HN ARG+ 53 6.56 +/- 0.63 7.446% * 3.4988% (0.93 1.0 0.48 1.33) = 0.348% kept HA CYS 123 - HN ARG+ 53 20.86 +/- 9.52 3.671% * 0.1188% (0.76 1.0 0.02 0.02) = 0.006% HA LYS+ 55 - HN CYS 123 19.33 +/- 8.73 2.416% * 0.1481% (0.94 1.0 0.02 0.02) = 0.005% HB THR 79 - HN CYS 123 30.52 +/-11.62 1.044% * 0.1552% (0.99 1.0 0.02 0.02) = 0.002% HB THR 46 - HN ARG+ 53 14.69 +/- 1.12 0.621% * 0.1068% (0.68 1.0 0.02 0.02) = 0.001% HA LYS+ 32 - HN CYS 123 24.33 +/-10.10 1.474% * 0.0435% (0.28 1.0 0.02 0.02) = 0.001% HB THR 46 - HN CYS 123 24.33 +/- 8.64 0.467% * 0.1076% (0.68 1.0 0.02 0.02) = 0.001% HA MET 126 - HN ARG+ 53 25.08 +/-10.50 1.794% * 0.0240% (0.15 1.0 0.02 0.02) = 0.001% HA MET 126 - HN CYS 123 10.81 +/- 0.93 1.611% * 0.0242% (0.15 1.0 0.02 0.02) = 0.001% HA LYS+ 32 - HN ARG+ 53 14.46 +/- 2.62 0.887% * 0.0432% (0.27 1.0 0.02 0.02) = 0.001% HA SER 77 - HN CYS 123 33.94 +/- 9.45 0.170% * 0.1197% (0.76 1.0 0.02 0.02) = 0.000% HB THR 79 - HN ARG+ 53 25.61 +/- 1.20 0.111% * 0.1541% (0.98 1.0 0.02 0.02) = 0.000% HA SER 77 - HN ARG+ 53 28.12 +/- 1.55 0.085% * 0.1188% (0.76 1.0 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 1102 (3.47, 8.82, 121.40 ppm): 5 chemical-shift based assignments, quality = 0.644, support = 4.17, residual support = 7.18: * HD3 PRO 31 - HN LYS+ 32 5.10 +/- 0.20 45.317% * 61.8622% (0.80 3.90 6.08) = 60.577% kept HA1 GLY 30 - HN LYS+ 32 4.98 +/- 0.34 48.748% * 37.4008% (0.41 4.59 8.87) = 39.397% kept HA VAL 80 - HN LYS+ 32 13.16 +/- 1.84 3.329% * 0.1931% (0.48 0.02 0.02) = 0.014% HA VAL 40 - HN LYS+ 32 14.88 +/- 0.76 1.921% * 0.1778% (0.45 0.02 0.02) = 0.007% HA1 GLY 71 - HN LYS+ 32 21.32 +/- 1.49 0.685% * 0.3661% (0.92 0.02 0.02) = 0.005% Distance limit 4.73 A violated in 0 structures by 0.01 A, kept. Peak 1103 (1.48, 9.49, 134.56 ppm): 10 chemical-shift based assignments, quality = 0.998, support = 2.96, residual support = 15.1: * O QB ALA 70 - HN ALA 70 2.81 +/- 0.16 79.092% * 99.6336% (1.00 10.0 2.96 15.14) = 99.990% kept HB3 LEU 67 - HN ALA 70 7.47 +/- 0.68 4.504% * 0.0565% (0.57 1.0 0.02 0.02) = 0.003% HB2 LYS+ 72 - HN ALA 70 6.52 +/- 0.68 7.137% * 0.0341% (0.34 1.0 0.02 3.45) = 0.003% HG3 LYS+ 72 - HN ALA 70 6.80 +/- 0.93 6.747% * 0.0249% (0.25 1.0 0.02 3.45) = 0.002% HB3 LYS+ 44 - HN ALA 70 13.88 +/- 1.39 0.736% * 0.0990% (0.99 1.0 0.02 0.02) = 0.001% HD3 LYS+ 108 - HN ALA 70 20.69 +/- 5.54 0.389% * 0.0448% (0.45 1.0 0.02 0.02) = 0.000% HG3 PRO 52 - HN ALA 70 19.68 +/- 1.62 0.266% * 0.0486% (0.49 1.0 0.02 0.02) = 0.000% HG13 ILE 48 - HN ALA 70 17.51 +/- 1.73 0.368% * 0.0278% (0.28 1.0 0.02 0.02) = 0.000% HG2 PRO 59 - HN ALA 70 18.11 +/- 2.90 0.488% * 0.0154% (0.15 1.0 0.02 0.02) = 0.000% HG3 LYS+ 60 - HN ALA 70 20.10 +/- 2.21 0.274% * 0.0154% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 1104 (7.97, 7.97, 120.59 ppm): 1 diagonal assignment: * HN LEU 43 - HN LEU 43 (0.71) kept Peak 1106 (3.93, 8.45, 129.16 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 6.48, residual support = 187.5: * O HA LEU 74 - HN LEU 74 2.52 +/- 0.18 96.574% * 99.6422% (0.53 10.0 6.48 187.54) = 99.995% kept HB THR 96 - HN LEU 74 11.31 +/- 1.44 1.402% * 0.1877% (0.99 1.0 0.02 0.02) = 0.003% HB2 SER 77 - HN LEU 74 10.11 +/- 0.82 1.849% * 0.0922% (0.49 1.0 0.02 0.02) = 0.002% HA1 GLY 114 - HN LEU 74 23.75 +/- 5.28 0.175% * 0.0779% (0.41 1.0 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 1107 (1.17, 8.45, 129.16 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 6.48, residual support = 187.5: * O HB2 LEU 74 - HN LEU 74 3.07 +/- 0.60 88.442% * 99.7020% (0.95 10.0 6.48 187.54) = 99.988% kept HB2 LEU 43 - HN LEU 74 8.08 +/- 0.89 8.717% * 0.0973% (0.92 1.0 0.02 0.02) = 0.010% HG3 PRO 59 - HN LEU 74 14.72 +/- 2.73 1.232% * 0.0765% (0.73 1.0 0.02 0.02) = 0.001% QG2 THR 106 - HN LEU 74 16.82 +/- 3.08 0.834% * 0.1033% (0.98 1.0 0.02 0.02) = 0.001% QB ALA 33 - HN LEU 74 16.44 +/- 1.04 0.775% * 0.0209% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 1108 (1.26, 8.45, 129.16 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 5.92, residual support = 187.5: * O HB3 LEU 74 - HN LEU 74 3.09 +/- 0.64 95.066% * 99.7219% (0.80 10.0 5.92 187.54) = 99.996% kept HG13 ILE 101 - HN LEU 74 12.65 +/- 1.58 2.037% * 0.0655% (0.53 1.0 0.02 0.02) = 0.001% HG2 LYS+ 81 - HN LEU 74 13.60 +/- 1.36 1.568% * 0.0755% (0.61 1.0 0.02 0.02) = 0.001% HG2 LYS+ 32 - HN LEU 74 18.07 +/- 1.80 0.650% * 0.1178% (0.95 1.0 0.02 0.02) = 0.001% HB2 LYS+ 55 - HN LEU 74 18.74 +/- 3.10 0.679% * 0.0192% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 1109 (-0.06, 8.45, 129.16 ppm): 1 chemical-shift based assignment, quality = 0.198, support = 6.8, residual support = 187.5: * QD1 LEU 74 - HN LEU 74 2.33 +/- 0.59 100.000% *100.0000% (0.20 6.80 187.54) = 100.000% kept Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 1110 (2.52, 8.26, 122.13 ppm): 4 chemical-shift based assignments, quality = 0.594, support = 2.29, residual support = 19.0: * O HB2 ASP- 115 - HN ASP- 115 3.38 +/- 0.44 83.636% * 99.6788% (0.59 10.0 2.29 19.05) = 99.983% kept HB3 PRO 59 - HN ASP- 115 16.73 +/- 8.31 7.377% * 0.1063% (0.63 1.0 0.02 0.02) = 0.009% HG2 PRO 112 - HN ASP- 115 9.17 +/- 2.00 7.586% * 0.0520% (0.31 1.0 0.02 0.02) = 0.005% HB2 ASP- 36 - HN ASP- 115 28.17 +/-10.92 1.401% * 0.1629% (0.97 1.0 0.02 0.02) = 0.003% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 1111 (9.50, 9.50, 128.89 ppm): 1 diagonal assignment: * HE1 TRP 51 - HE1 TRP 51 (1.00) kept Peak 1112 (7.31, 9.50, 128.89 ppm): 7 chemical-shift based assignments, quality = 0.448, support = 1.49, residual support = 100.2: * O HZ2 TRP 51 - HE1 TRP 51 2.85 +/- 0.00 85.818% * 98.7606% (0.45 10.0 1.49 100.27) = 99.969% kept HN ILE 48 - HE1 TRP 51 8.48 +/- 1.39 6.739% * 0.1439% (0.49 1.0 0.02 0.02) = 0.011% HN VAL 47 - HE1 TRP 51 10.03 +/- 1.42 3.439% * 0.2797% (0.95 1.0 0.02 10.28) = 0.011% QD PHE 34 - HE1 TRP 51 13.48 +/- 1.11 0.885% * 0.2652% (0.90 1.0 0.02 0.02) = 0.003% QE PHE 34 - HE1 TRP 51 11.43 +/- 1.07 1.493% * 0.1326% (0.45 1.0 0.02 0.02) = 0.002% HZ PHE 34 - HE1 TRP 51 11.71 +/- 1.12 1.400% * 0.1326% (0.45 1.0 0.02 0.02) = 0.002% HN ARG+ 84 - HE1 TRP 51 20.95 +/- 1.21 0.225% * 0.2854% (0.97 1.0 0.02 0.02) = 0.001% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 1113 (7.14, 9.50, 128.89 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 1.54, residual support = 100.3: * O HD1 TRP 51 - HE1 TRP 51 2.64 +/- 0.00 100.000% *100.0000% (0.57 10.0 1.54 100.27) = 100.000% kept Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 1114 (2.80, 9.50, 128.89 ppm): 6 chemical-shift based assignments, quality = 0.921, support = 2.31, residual support = 10.6: * HA2 GLY 58 - HE1 TRP 51 3.99 +/- 1.05 80.821% * 91.7572% (0.92 2.32 10.65) = 99.397% kept HE3 LYS+ 111 - HE1 TRP 51 15.20 +/- 6.39 5.939% * 6.2833% (0.73 0.20 0.02) = 0.500% kept HE3 LYS+ 32 - HE1 TRP 51 14.01 +/- 2.74 6.900% * 0.7691% (0.90 0.02 0.02) = 0.071% HB2 ASN 119 - HE1 TRP 51 20.50 +/- 6.37 2.568% * 0.5547% (0.65 0.02 0.02) = 0.019% HB3 ASN 89 - HE1 TRP 51 23.39 +/- 2.82 1.065% * 0.4855% (0.57 0.02 0.02) = 0.007% HB3 ASN 119 - HE1 TRP 51 20.02 +/- 6.55 2.707% * 0.1502% (0.18 0.02 0.02) = 0.005% Distance limit 5.03 A violated in 0 structures by 0.11 A, kept. Peak 1115 (2.22, 9.50, 128.89 ppm): 14 chemical-shift based assignments, quality = 0.889, support = 2.39, residual support = 12.3: * HA1 GLY 58 - HE1 TRP 51 3.57 +/- 1.04 49.688% * 27.3418% (0.84 2.37 10.65) = 63.438% kept HB2 PRO 52 - HE1 TRP 51 7.13 +/- 1.32 12.151% * 43.1024% (0.99 3.15 20.36) = 24.455% kept HG2 PRO 112 - HE1 TRP 51 12.04 +/- 6.20 14.196% * 12.6644% (1.00 0.92 0.10) = 8.395% kept HB2 GLU- 50 - HE1 TRP 51 9.92 +/- 1.13 5.026% * 14.9734% (0.92 1.17 14.53) = 3.514% kept HG3 GLN 102 - HE1 TRP 51 10.52 +/- 3.02 6.932% * 0.2757% (1.00 0.02 0.02) = 0.089% HG3 GLU- 109 - HE1 TRP 51 15.21 +/- 3.86 2.218% * 0.2739% (0.99 0.02 0.02) = 0.028% HG3 GLN 16 - HE1 TRP 51 13.36 +/- 3.11 2.950% * 0.1676% (0.61 0.02 0.51) = 0.023% HG3 MET 97 - HE1 TRP 51 13.05 +/- 2.20 1.733% * 0.2308% (0.84 0.02 0.02) = 0.019% HB3 GLU- 45 - HE1 TRP 51 13.85 +/- 1.47 1.609% * 0.1898% (0.69 0.02 0.02) = 0.014% HG3 MET 126 - HE1 TRP 51 27.25 +/- 9.80 0.707% * 0.2007% (0.73 0.02 0.02) = 0.007% HG3 GLU- 18 - HE1 TRP 51 18.03 +/- 0.97 0.527% * 0.2667% (0.97 0.02 0.02) = 0.007% HG3 GLU- 10 - HE1 TRP 51 19.53 +/- 4.90 0.645% * 0.1565% (0.57 0.02 0.02) = 0.005% HB3 ASN 15 - HE1 TRP 51 17.56 +/- 1.93 0.603% * 0.1136% (0.41 0.02 0.02) = 0.003% HG2 MET 126 - HE1 TRP 51 26.82 +/-10.02 1.016% * 0.0426% (0.15 0.02 0.02) = 0.002% Distance limit 4.65 A violated in 0 structures by 0.02 A, kept. Peak 1116 (1.91, 9.50, 128.89 ppm): 13 chemical-shift based assignments, quality = 0.656, support = 0.5, residual support = 2.24: HB3 ARG+ 53 - HE1 TRP 51 7.26 +/- 2.29 20.654% * 29.5621% (0.65 0.46 0.02) = 44.075% kept HB2 PRO 112 - HE1 TRP 51 12.52 +/- 6.84 12.365% * 31.0626% (0.89 0.35 0.10) = 27.726% kept HG2 PRO 112 - HE1 TRP 51 12.04 +/- 6.20 10.758% * 27.9110% (0.31 0.92 0.10) = 21.674% kept HB2 LEU 23 - HE1 TRP 51 6.14 +/- 1.74 26.230% * 1.8788% (0.95 0.02 56.89) = 3.557% kept HB3 GLN 102 - HE1 TRP 51 10.00 +/- 2.72 7.547% * 1.7813% (0.90 0.02 0.02) = 0.970% kept HD3 LYS+ 63 - HE1 TRP 51 13.68 +/- 2.74 4.908% * 1.9686% (0.99 0.02 0.02) = 0.697% kept HB ILE 29 - HE1 TRP 51 9.66 +/- 0.73 4.651% * 1.5904% (0.80 0.02 28.20) = 0.534% kept HB3 CYS 123 - HE1 TRP 51 21.61 +/- 8.39 4.556% * 0.9668% (0.49 0.02 0.02) = 0.318% kept HB2 PRO 116 - HE1 TRP 51 17.10 +/- 6.53 3.278% * 0.8905% (0.45 0.02 0.02) = 0.211% kept HB2 GLU- 10 - HE1 TRP 51 18.50 +/- 5.26 1.714% * 0.8905% (0.45 0.02 0.02) = 0.110% kept HB3 GLN 16 - HE1 TRP 51 13.61 +/- 2.42 2.067% * 0.5522% (0.28 0.02 0.51) = 0.082% HG2 GLU- 18 - HE1 TRP 51 17.48 +/- 0.95 0.726% * 0.5522% (0.28 0.02 0.02) = 0.029% HB2 GLU- 75 - HE1 TRP 51 21.24 +/- 2.58 0.545% * 0.3931% (0.20 0.02 0.02) = 0.015% Reference assignment not found: HB3 PRO 59 - HE1 TRP 51 Distance limit 4.38 A violated in 0 structures by 0.23 A, kept. Peak 1117 (1.75, 9.50, 128.89 ppm): 9 chemical-shift based assignments, quality = 0.957, support = 2.85, residual support = 8.08: HD3 PRO 59 - HE1 TRP 51 4.35 +/- 0.95 41.791% * 70.6009% (0.98 3.15 3.22) = 88.129% kept HB3 LEU 23 - HE1 TRP 51 6.60 +/- 1.56 21.525% * 14.3182% (0.84 0.75 56.89) = 9.206% kept HB ILE 48 - HE1 TRP 51 9.10 +/- 1.49 7.466% * 3.7819% (0.69 0.24 0.02) = 0.843% kept HG3 ARG+ 53 - HE1 TRP 51 7.30 +/- 1.88 15.327% * 1.7474% (0.20 0.39 0.02) = 0.800% kept HB2 LYS+ 117 - HE1 TRP 51 17.44 +/- 7.09 10.553% * 1.9080% (0.87 0.10 0.02) = 0.601% kept HB2 LEU 17 - HE1 TRP 51 12.64 +/- 1.58 1.940% * 7.1282% (1.00 0.31 0.30) = 0.413% kept HB3 GLU- 18 - HE1 TRP 51 17.77 +/- 1.01 0.628% * 0.1879% (0.41 0.02 0.02) = 0.004% HB2 ARG+ 84 - HE1 TRP 51 20.90 +/- 1.47 0.416% * 0.1559% (0.34 0.02 0.02) = 0.002% HG2 ARG+ 84 - HE1 TRP 51 22.13 +/- 1.31 0.354% * 0.1716% (0.38 0.02 0.02) = 0.002% Reference assignment not found: HB2 PRO 59 - HE1 TRP 51 Distance limit 4.22 A violated in 0 structures by 0.04 A, kept. Peak 1118 (1.43, 9.50, 128.89 ppm): 15 chemical-shift based assignments, quality = 0.787, support = 1.0, residual support = 3.87: HG3 LYS+ 55 - HE1 TRP 51 5.74 +/- 3.06 29.686% * 36.4425% (1.00 0.75 4.86) = 61.713% kept * HG2 PRO 59 - HE1 TRP 51 6.18 +/- 1.19 18.338% * 25.8136% (0.28 1.91 3.22) = 27.004% kept HD3 LYS+ 113 - HE1 TRP 51 15.35 +/- 7.10 8.748% * 9.7980% (1.00 0.20 0.02) = 4.890% kept HG3 LYS+ 113 - HE1 TRP 51 14.78 +/- 7.43 4.975% * 9.7329% (0.99 0.20 0.02) = 2.762% kept HG3 LYS+ 60 - HE1 TRP 51 9.03 +/- 1.47 6.953% * 4.6011% (0.28 0.34 0.02) = 1.825% kept HG3 ARG+ 22 - HE1 TRP 51 11.93 +/- 1.13 2.567% * 8.8912% (1.00 0.18 0.02) = 1.302% kept QG2 THR 38 - HE1 TRP 51 13.42 +/- 1.20 1.924% * 0.9392% (0.97 0.02 0.02) = 0.103% kept HG13 ILE 100 - HE1 TRP 51 10.23 +/- 2.96 7.647% * 0.2167% (0.22 0.02 0.57) = 0.095% HG13 ILE 48 - HE1 TRP 51 8.04 +/- 1.48 10.620% * 0.1502% (0.15 0.02 0.02) = 0.091% HD3 LYS+ 44 - HE1 TRP 51 14.07 +/- 2.52 1.893% * 0.8129% (0.84 0.02 0.02) = 0.088% HG LEU 67 - HE1 TRP 51 12.13 +/- 2.45 4.412% * 0.2427% (0.25 0.02 0.02) = 0.061% QB ALA 91 - HE1 TRP 51 19.66 +/- 2.48 0.545% * 0.8984% (0.92 0.02 0.02) = 0.028% HG LEU 90 - HE1 TRP 51 22.66 +/- 3.19 0.348% * 0.8442% (0.87 0.02 0.02) = 0.017% QB ALA 37 - HE1 TRP 51 18.83 +/- 1.21 0.613% * 0.4001% (0.41 0.02 0.02) = 0.014% QB ALA 93 - HE1 TRP 51 17.92 +/- 2.45 0.731% * 0.2167% (0.22 0.02 0.02) = 0.009% Distance limit 4.84 A violated in 1 structures by 0.25 A, kept. Peak 1119 (9.29, 9.30, 121.49 ppm): 1 diagonal assignment: * HN ILE 29 - HN ILE 29 (0.80) kept Peak 1120 (4.31, 9.30, 121.49 ppm): 7 chemical-shift based assignments, quality = 0.993, support = 5.27, residual support = 81.1: * O HA ILE 29 - HN ILE 29 2.89 +/- 0.02 87.974% * 99.7171% (0.99 10.0 5.27 81.12) = 99.990% kept HA ALA 93 - HN ILE 29 12.16 +/- 3.09 7.622% * 0.0964% (0.96 1.0 0.02 0.02) = 0.008% HA THR 106 - HN ILE 29 15.55 +/- 4.49 1.581% * 0.0375% (0.37 1.0 0.02 0.02) = 0.001% HA ASP- 36 - HN ILE 29 17.06 +/- 1.09 0.448% * 0.0647% (0.64 1.0 0.02 0.02) = 0.000% HA CYS 121 - HN ILE 29 22.46 +/- 7.71 0.559% * 0.0411% (0.41 1.0 0.02 0.02) = 0.000% HB3 CYS 121 - HN ILE 29 21.99 +/- 8.23 0.721% * 0.0278% (0.28 1.0 0.02 0.02) = 0.000% HA LEU 90 - HN ILE 29 14.31 +/- 2.89 1.095% * 0.0154% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 1121 (5.96, 9.30, 121.49 ppm): 1 chemical-shift based assignment, quality = 0.277, support = 5.11, residual support = 30.8: * O HA ASP- 28 - HN ILE 29 2.43 +/- 0.10 100.000% *100.0000% (0.28 10.0 5.11 30.78) = 100.000% kept Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 1124 (0.83, 9.30, 121.49 ppm): 8 chemical-shift based assignments, quality = 0.905, support = 4.74, residual support = 72.1: * QD1 ILE 29 - HN ILE 29 3.86 +/- 0.48 35.497% * 79.8382% (0.98 5.30 81.12) = 82.193% kept QD2 LEU 17 - HN ILE 29 4.56 +/- 2.11 32.172% * 18.8601% (0.57 2.17 30.68) = 17.598% kept QG1 VAL 94 - HN ILE 29 6.36 +/- 1.83 14.849% * 0.2463% (0.80 0.02 0.02) = 0.106% kept QG2 VAL 13 - HN ILE 29 9.97 +/- 2.84 7.386% * 0.2463% (0.80 0.02 0.02) = 0.053% QG1 VAL 13 - HN ILE 29 11.08 +/- 2.84 3.365% * 0.3014% (0.98 0.02 0.02) = 0.029% QD2 LEU 67 - HN ILE 29 8.98 +/- 1.27 4.347% * 0.0685% (0.22 0.02 0.02) = 0.009% QD2 LEU 90 - HN ILE 29 12.70 +/- 3.04 1.834% * 0.1379% (0.45 0.02 0.02) = 0.007% HG2 LYS+ 117 - HN ILE 29 20.56 +/- 7.28 0.549% * 0.3014% (0.98 0.02 0.02) = 0.005% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 1125 (1.93, 9.30, 121.49 ppm): 14 chemical-shift based assignments, quality = 0.988, support = 5.38, residual support = 80.4: * O HB ILE 29 - HN ILE 29 2.34 +/- 0.25 77.251% * 87.0989% (0.99 10.0 5.41 81.12) = 98.907% kept HB2 LEU 23 - HN ILE 29 6.38 +/- 1.14 6.449% * 10.6376% (0.90 1.0 2.70 13.33) = 1.008% kept HG2 PRO 112 - HN ILE 29 14.70 +/- 5.68 2.877% * 1.7890% (0.34 1.0 1.21 0.16) = 0.076% HB2 PRO 116 - HN ILE 29 19.80 +/- 7.21 2.132% * 0.0788% (0.90 1.0 0.02 0.02) = 0.002% HB2 GLU- 10 - HN ILE 29 11.57 +/- 3.64 2.027% * 0.0788% (0.90 1.0 0.02 0.02) = 0.002% HG3 PRO 31 - HN ILE 29 8.17 +/- 1.09 2.697% * 0.0330% (0.37 1.0 0.02 0.02) = 0.001% HB3 LYS+ 55 - HN ILE 29 10.29 +/- 2.25 1.731% * 0.0361% (0.41 1.0 0.02 0.02) = 0.001% HB2 PRO 112 - HN ILE 29 15.55 +/- 5.70 0.848% * 0.0477% (0.54 1.0 0.02 0.16) = 0.001% HB3 GLN 102 - HN ILE 29 14.38 +/- 2.72 0.892% * 0.0394% (0.45 1.0 0.02 0.02) = 0.001% HG3 PRO 116 - HN ILE 29 18.67 +/- 6.79 1.877% * 0.0136% (0.15 1.0 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN ILE 29 12.63 +/- 1.63 0.647% * 0.0196% (0.22 1.0 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN ILE 29 19.83 +/- 2.77 0.188% * 0.0568% (0.65 1.0 0.02 0.02) = 0.000% HB2 GLU- 75 - HN ILE 29 19.26 +/- 1.75 0.175% * 0.0533% (0.61 1.0 0.02 0.02) = 0.000% HB2 PRO 35 - HN ILE 29 17.16 +/- 0.69 0.209% * 0.0174% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 1127 (6.64, 6.64, 110.39 ppm): 1 diagonal assignment: HE21 GLN 102 - HE21 GLN 102 (0.44) kept Peak 1129 (8.28, 8.28, 120.11 ppm): 1 diagonal assignment: * HN ASN 89 - HN ASN 89 (0.91) kept Peak 1130 (4.68, 8.28, 120.11 ppm): 16 chemical-shift based assignments, quality = 0.947, support = 1.85, residual support = 5.11: * O HA ASN 89 - HN ASN 89 2.64 +/- 0.26 84.631% * 99.6201% (0.95 10.0 1.85 5.12) = 99.995% kept HA PRO 35 - HN ASN 89 13.81 +/- 3.50 1.693% * 0.0633% (0.56 1.0 0.02 0.02) = 0.001% HA GLN 16 - HN ASN 89 12.57 +/- 2.89 1.554% * 0.0544% (0.48 1.0 0.02 0.02) = 0.001% HA TYR 83 - HN ASN 89 13.69 +/- 1.56 0.712% * 0.0895% (0.79 1.0 0.02 0.02) = 0.001% HA GLN 16 - HN GLU- 12 7.28 +/- 1.45 6.788% * 0.0082% (0.07 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN GLU- 12 12.56 +/- 4.03 1.537% * 0.0162% (0.14 1.0 0.02 0.02) = 0.000% HA LYS+ 120 - HN ASN 89 26.42 +/-12.06 0.607% * 0.0311% (0.27 1.0 0.02 0.02) = 0.000% HA VAL 99 - HN ASN 89 20.16 +/- 1.95 0.217% * 0.0381% (0.33 1.0 0.02 0.02) = 0.000% HA THR 39 - HN ASN 89 17.56 +/- 2.66 0.416% * 0.0151% (0.13 1.0 0.02 0.02) = 0.000% HA PRO 35 - HN GLU- 12 16.65 +/- 2.70 0.464% * 0.0095% (0.08 1.0 0.02 0.02) = 0.000% HA TYR 83 - HN GLU- 12 19.30 +/- 2.91 0.296% * 0.0134% (0.12 1.0 0.02 0.02) = 0.000% HA THR 61 - HN ASN 89 26.41 +/- 2.59 0.097% * 0.0249% (0.22 1.0 0.02 0.02) = 0.000% HA VAL 99 - HN GLU- 12 19.08 +/- 2.61 0.291% * 0.0057% (0.05 1.0 0.02 0.02) = 0.000% HA LYS+ 120 - HN GLU- 12 25.14 +/- 9.30 0.334% * 0.0047% (0.04 1.0 0.02 0.02) = 0.000% HA THR 61 - HN GLU- 12 22.52 +/- 2.85 0.164% * 0.0037% (0.03 1.0 0.02 0.02) = 0.000% HA THR 39 - HN GLU- 12 20.91 +/- 2.02 0.200% * 0.0023% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 1131 (7.31, 7.31, 111.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1132 (6.82, 7.31, 111.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1133 (6.82, 6.81, 111.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1134 (7.31, 6.81, 111.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1135 (4.26, 8.82, 115.02 ppm): 21 chemical-shift based assignments, quality = 0.818, support = 4.21, residual support = 18.6: * O HA GLU- 56 - HN ASN 57 2.81 +/- 0.48 57.210% * 97.4080% (0.82 10.0 4.22 18.65) = 99.857% kept HA PRO 59 - HN ASN 57 7.39 +/- 0.57 4.356% * 1.3238% (0.67 1.0 0.33 0.02) = 0.103% kept HA PRO 52 - HN ASN 57 7.41 +/- 2.54 11.805% * 0.0707% (0.59 1.0 0.02 0.02) = 0.015% HA GLU- 54 - HN ASN 57 6.73 +/- 1.63 12.649% * 0.0479% (0.40 1.0 0.02 0.02) = 0.011% HA GLU- 64 - HN ASN 57 12.07 +/- 2.09 1.261% * 0.1103% (0.93 1.0 0.02 0.02) = 0.002% HA GLU- 107 - HN ASN 57 16.05 +/- 5.26 1.122% * 0.1125% (0.95 1.0 0.02 0.02) = 0.002% HA ASN 119 - HN ASN 57 20.31 +/- 8.22 0.927% * 0.1125% (0.95 1.0 0.02 0.02) = 0.002% HA SER 49 - HN ASN 57 9.76 +/- 3.53 3.616% * 0.0231% (0.19 1.0 0.02 0.02) = 0.001% HA LYS+ 108 - HN ASN 57 16.36 +/- 5.01 1.200% * 0.0479% (0.40 1.0 0.02 0.02) = 0.001% HA VAL 122 - HN ASN 57 19.73 +/- 8.51 1.090% * 0.0438% (0.37 1.0 0.02 0.02) = 0.001% HB3 SER 49 - HN ASN 57 11.82 +/- 3.36 1.416% * 0.0309% (0.26 1.0 0.02 0.02) = 0.001% HA ALA 11 - HN ASN 57 19.44 +/- 4.31 0.277% * 0.1046% (0.88 1.0 0.02 0.02) = 0.001% HB3 CYS 121 - HN ASN 57 20.29 +/- 8.60 1.226% * 0.0204% (0.17 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HN ASN 57 22.16 +/- 3.04 0.217% * 0.1125% (0.95 1.0 0.02 0.02) = 0.000% HA ASN 76 - HN ASN 57 21.78 +/- 2.61 0.176% * 0.1103% (0.93 1.0 0.02 0.02) = 0.000% HA GLU- 10 - HN ASN 57 20.14 +/- 4.70 0.396% * 0.0479% (0.40 1.0 0.02 0.02) = 0.000% HA ALA 42 - HN ASN 57 16.64 +/- 3.22 0.495% * 0.0291% (0.24 1.0 0.02 0.02) = 0.000% HA VAL 94 - HN ASN 57 20.57 +/- 2.51 0.178% * 0.0660% (0.55 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HN ASN 57 21.56 +/- 2.67 0.151% * 0.0707% (0.59 1.0 0.02 0.02) = 0.000% HA SER 85 - HN ASN 57 22.74 +/- 2.59 0.124% * 0.0707% (0.59 1.0 0.02 0.02) = 0.000% HA LEU 90 - HN ASN 57 24.60 +/- 4.13 0.108% * 0.0360% (0.30 1.0 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.01 A, kept. Peak 1138 (7.63, 7.63, 110.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1140 (2.83, 7.63, 110.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1141 (2.83, 7.05, 110.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1142 (8.95, 8.94, 125.29 ppm): 1 diagonal assignment: * HN ARG+ 22 - HN ARG+ 22 (0.98) kept Peak 1143 (2.93, 8.94, 123.00 ppm): 5 chemical-shift based assignments, quality = 0.522, support = 0.02, residual support = 0.02: HB2 HIS+ 98 - HN PHE 21 8.45 +/- 1.16 60.608% * 16.8452% (0.41 0.02 0.02) = 57.607% kept HE3 LYS+ 60 - HN PHE 21 18.31 +/- 2.57 8.296% * 35.5426% (0.87 0.02 0.02) = 16.638% kept HB2 CYS 121 - HN PHE 21 21.37 +/- 8.12 9.110% * 31.3140% (0.76 0.02 0.02) = 16.096% kept HB3 ASN 57 - HN PHE 21 14.86 +/- 1.95 15.105% * 7.1759% (0.17 0.02 0.02) = 6.116% kept HE3 LYS+ 81 - HN PHE 21 18.51 +/- 1.07 6.881% * 9.1224% (0.22 0.02 0.02) = 3.542% kept Reference assignment not found: HB2 PHE 21 - HN PHE 21 Distance limit 4.37 A violated in 19 structures by 3.91 A, eliminated. Peak unassigned. Peak 1144 (1.91, 8.94, 123.00 ppm): 12 chemical-shift based assignments, quality = 0.692, support = 4.34, residual support = 51.1: * HB ILE 29 - HN PHE 21 3.22 +/- 0.96 57.995% * 74.6851% (0.69 4.52 53.48) = 95.312% kept HB2 LEU 23 - HN PHE 21 7.24 +/- 1.02 9.879% * 19.3859% (0.87 0.93 3.52) = 4.214% kept HB2 PRO 116 - HN PHE 21 19.44 +/- 7.25 4.851% * 3.1956% (0.34 0.39 0.02) = 0.341% kept HB3 GLN 16 - HN PHE 21 8.70 +/- 2.07 11.946% * 0.1807% (0.37 0.02 0.02) = 0.048% HB2 PRO 112 - HN PHE 21 15.54 +/- 5.09 1.826% * 0.4581% (0.95 0.02 0.02) = 0.018% HG2 GLU- 18 - HN PHE 21 9.63 +/- 0.73 3.525% * 0.1807% (0.37 0.02 0.02) = 0.014% HB3 GLN 102 - HN PHE 21 14.21 +/- 2.00 1.335% * 0.4647% (0.96 0.02 0.02) = 0.014% HB2 GLU- 10 - HN PHE 21 12.71 +/- 3.41 3.137% * 0.1643% (0.34 0.02 0.02) = 0.011% HG2 PRO 112 - HN PHE 21 14.73 +/- 4.95 3.294% * 0.1442% (0.30 0.02 0.02) = 0.010% HB3 ARG+ 53 - HN PHE 21 14.41 +/- 1.61 0.942% * 0.3680% (0.76 0.02 0.02) = 0.008% HB3 CYS 123 - HN PHE 21 23.62 +/- 8.27 0.824% * 0.2921% (0.61 0.02 0.02) = 0.005% HD3 LYS+ 63 - HN PHE 21 19.16 +/- 2.53 0.445% * 0.4805% (1.00 0.02 0.02) = 0.005% Distance limit 4.63 A violated in 0 structures by 0.01 A, kept. Peak 1146 (5.35, 8.71, 122.58 ppm): 1 chemical-shift based assignment, quality = 0.56, support = 3.86, residual support = 12.0: HA THR 79 - HN VAL 40 3.33 +/- 0.55 100.000% *100.0000% (0.56 3.86 11.99) = 100.000% kept Distance limit 4.56 A violated in 0 structures by 0.01 A, kept. Peak 1150 (3.84, 8.21, 118.40 ppm): 9 chemical-shift based assignments, quality = 0.407, support = 0.02, residual support = 0.02: HB3 SER 41 - HN GLU- 45 6.07 +/- 0.55 73.159% * 5.4811% (0.22 0.02 0.02) = 55.962% kept HA LYS+ 117 - HN GLU- 45 22.16 +/- 7.00 4.571% * 22.7264% (0.91 0.02 0.02) = 14.499% kept HD3 PRO 116 - HN GLU- 45 20.85 +/- 5.99 3.929% * 15.9263% (0.64 0.02 0.02) = 8.733% kept HD3 PRO 86 - HN GLU- 45 19.05 +/- 2.36 2.942% * 13.9383% (0.56 0.02 0.02) = 5.723% kept HA2 GLY 92 - HN GLU- 45 21.86 +/- 2.22 1.811% * 20.5637% (0.83 0.02 0.02) = 5.197% kept HB3 SER 77 - HN GLU- 45 15.55 +/- 1.02 5.043% * 4.8721% (0.20 0.02 0.02) = 3.429% kept HB2 SER 85 - HN GLU- 45 17.30 +/- 1.89 3.644% * 5.4811% (0.22 0.02 0.02) = 2.787% kept HA2 GLY 114 - HN GLU- 45 20.82 +/- 6.12 2.995% * 4.8721% (0.20 0.02 0.02) = 2.037% kept HB3 SER 88 - HN GLU- 45 22.17 +/- 3.01 1.904% * 6.1389% (0.25 0.02 0.02) = 1.632% kept Reference assignment not found: HA GLU- 45 - HN GLU- 45 Distance limit 3.94 A violated in 17 structures by 2.11 A, eliminated. Peak unassigned. Peak 1151 (0.09, 7.30, 114.60 ppm): 2 chemical-shift based assignments, quality = 0.154, support = 6.6, residual support = 42.4: * QG2 VAL 47 - HN ILE 48 2.83 +/- 0.87 90.212% * 99.5929% (0.15 6.60 42.44) = 99.956% kept QG2 VAL 47 - HZ2 TRP 51 7.10 +/- 0.99 9.788% * 0.4071% (0.02 0.23 10.28) = 0.044% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 1152 (8.24, 8.24, 123.72 ppm): 1 diagonal assignment: * HN LEU 67 - HN LEU 67 (0.99) kept Peak 1153 (5.56, 9.25, 131.84 ppm): 1 chemical-shift based assignment, quality = 0.523, support = 2.17, residual support = 9.7: * HA LEU 67 - HN ILE 100 5.00 +/- 1.90 100.000% *100.0000% (0.52 2.17 9.70) = 100.000% kept Distance limit 5.32 A violated in 3 structures by 0.61 A, kept. Peak 1154 (4.06, 7.40, 116.14 ppm): 5 chemical-shift based assignments, quality = 0.829, support = 0.02, residual support = 0.02: HB2 SER 49 - HN GLU- 64 11.98 +/- 1.94 38.808% * 23.2048% (0.92 0.02 0.02) = 47.868% kept HB3 SER 49 - HN GLU- 64 12.59 +/- 1.69 33.079% * 10.1311% (0.40 0.02 0.02) = 17.813% kept HB THR 38 - HN GLU- 64 17.53 +/- 1.52 13.040% * 25.1375% (1.00 0.02 0.02) = 17.424% kept HA VAL 125 - HN GLU- 64 28.13 +/- 7.14 8.235% * 24.2594% (0.96 0.02 0.02) = 10.618% kept HB3 SER 85 - HN GLU- 64 22.33 +/- 1.92 6.838% * 17.2671% (0.68 0.02 0.02) = 6.277% kept Reference assignment not found: HA LYS+ 63 - HN GLU- 64 Distance limit 4.92 A violated in 20 structures by 5.75 A, eliminated. Peak unassigned. Peak 1156 (3.43, 7.40, 116.14 ppm): 4 chemical-shift based assignments, quality = 0.711, support = 2.81, residual support = 4.09: * HA VAL 62 - HN GLU- 64 4.11 +/- 1.00 74.928% * 48.7980% (0.64 3.01 4.88) = 77.417% kept HA ILE 48 - HN GLU- 64 7.61 +/- 1.71 20.908% * 50.9911% (0.94 2.15 1.39) = 22.573% kept HA VAL 40 - HN GLU- 64 13.16 +/- 0.81 3.081% * 0.1117% (0.22 0.02 0.02) = 0.007% HA VAL 80 - HN GLU- 64 17.86 +/- 0.83 1.083% * 0.0992% (0.20 0.02 0.02) = 0.002% Distance limit 5.23 A violated in 0 structures by 0.03 A, kept. Peak 1157 (4.96, 8.87, 121.88 ppm): 5 chemical-shift based assignments, quality = 0.69, support = 1.67, residual support = 22.5: HA HIS+ 98 - HN ILE 68 5.00 +/- 0.69 28.489% * 47.7846% (0.92 1.50 41.29) = 46.472% kept HA MET 97 - HN ILE 68 4.93 +/- 1.31 33.544% * 27.2132% (0.69 1.15 0.36) = 31.162% kept HA SER 69 - HN ILE 68 4.73 +/- 0.17 32.492% * 19.4020% (0.20 2.84 14.79) = 21.520% kept HA ILE 101 - HN ILE 68 9.96 +/- 1.20 4.634% * 5.2907% (0.65 0.24 0.02) = 0.837% kept HA ALA 33 - HN ILE 68 15.95 +/- 1.31 0.841% * 0.3095% (0.45 0.02 0.02) = 0.009% Reference assignment not found: HA ILE 68 - HN ILE 68 Distance limit 4.52 A violated in 0 structures by 0.02 A, kept. Peak 1158 (4.92, 8.74, 127.82 ppm): 3 chemical-shift based assignments, quality = 0.411, support = 6.59, residual support = 176.0: * O HA ILE 101 - HN ILE 101 2.90 +/- 0.04 91.244% * 99.8102% (0.41 10.0 6.59 175.97) = 99.996% kept HA HIS+ 98 - HN ILE 101 6.56 +/- 0.52 8.428% * 0.0425% (0.17 1.0 0.02 0.02) = 0.004% HA ALA 33 - HN ILE 101 19.38 +/- 1.41 0.328% * 0.1473% (0.61 1.0 0.02 0.02) = 0.001% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 1159 (4.73, 8.30, 121.53 ppm): 5 chemical-shift based assignments, quality = 0.181, support = 4.14, residual support = 34.5: * O HA VAL 99 - HN VAL 99 2.93 +/- 0.01 91.630% * 91.4998% (0.18 10.0 4.16 34.64) = 99.477% kept HA LYS+ 20 - HN VAL 99 7.84 +/- 0.80 5.493% * 7.9273% (0.70 1.0 0.44 0.58) = 0.517% kept HA2 GLY 30 - HN VAL 99 13.19 +/- 1.52 1.283% * 0.2327% (0.45 1.0 0.02 0.02) = 0.004% HA THR 39 - HN VAL 99 14.81 +/- 0.85 0.737% * 0.2000% (0.39 1.0 0.02 0.02) = 0.002% HA THR 61 - HN VAL 99 14.36 +/- 1.52 0.857% * 0.1402% (0.27 1.0 0.02 0.02) = 0.001% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 1160 (8.96, 8.60, 125.48 ppm): 6 chemical-shift based assignments, quality = 0.911, support = 5.0, residual support = 15.1: * T HN MET 97 - HN LYS+ 20 3.22 +/- 0.79 40.925% * 66.1193% (0.96 10.00 5.00 13.24) = 84.253% kept HN ILE 19 - HN LYS+ 20 4.46 +/- 0.16 16.273% * 15.0141% (0.65 1.00 6.78 46.43) = 7.607% kept HN PHE 21 - HN LYS+ 20 4.32 +/- 0.15 18.314% * 6.7170% (0.53 1.00 3.73 6.60) = 3.830% kept HN THR 96 - HN LYS+ 20 4.53 +/- 0.34 16.069% * 7.3841% (0.65 1.00 3.33 3.14) = 3.695% kept HN LEU 17 - HN LYS+ 20 7.69 +/- 1.24 3.947% * 2.9771% (1.00 1.00 0.87 1.80) = 0.366% kept HN ARG+ 22 - HN LYS+ 20 6.92 +/- 0.28 4.472% * 1.7883% (0.73 1.00 0.72 0.45) = 0.249% kept Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 1161 (4.97, 9.47, 124.72 ppm): 6 chemical-shift based assignments, quality = 0.87, support = 2.4, residual support = 10.9: * O HA MET 97 - HN HIS+ 98 2.41 +/- 0.16 53.552% * 62.3307% (0.98 10.0 2.17 5.48) = 74.447% kept O HA HIS+ 98 - HN HIS+ 98 2.88 +/- 0.06 31.188% * 36.0017% (0.56 10.0 3.12 27.35) = 25.043% kept HA SER 69 - HN HIS+ 98 5.36 +/- 1.52 14.024% * 1.6289% (0.52 1.0 0.97 0.02) = 0.510% kept HA ILE 101 - HN HIS+ 98 10.20 +/- 0.52 0.723% * 0.0177% (0.28 1.0 0.02 0.02) = 0.000% HA PRO 31 - HN HIS+ 98 14.84 +/- 1.51 0.260% * 0.0111% (0.17 1.0 0.02 0.02) = 0.000% HA ALA 33 - HN HIS+ 98 14.74 +/- 1.02 0.253% * 0.0098% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 1162 (3.97, 8.60, 125.48 ppm): 3 chemical-shift based assignments, quality = 0.448, support = 0.02, residual support = 0.02: HA1 GLY 92 - HN LYS+ 20 11.21 +/- 1.39 42.570% * 54.3287% (0.57 0.02 0.02) = 65.813% kept HA LEU 74 - HN LYS+ 20 11.06 +/- 1.13 43.028% * 18.9906% (0.20 0.02 0.02) = 23.252% kept HA1 GLY 114 - HN LYS+ 20 21.12 +/- 6.81 14.402% * 26.6807% (0.28 0.02 0.02) = 10.934% kept Distance limit 4.95 A violated in 20 structures by 4.58 A, eliminated. Peak unassigned. Peak 1163 (4.69, 8.60, 125.48 ppm): 8 chemical-shift based assignments, quality = 0.792, support = 0.186, residual support = 0.0494: HA GLN 16 - HN LYS+ 20 10.52 +/- 1.82 14.576% * 75.1404% (0.87 0.23 0.02) = 78.460% kept HA TYR 83 - HN LYS+ 20 7.41 +/- 1.13 28.103% * 3.0735% (0.41 0.02 0.02) = 6.188% kept HA VAL 99 - HN LYS+ 20 9.31 +/- 0.62 13.553% * 5.4288% (0.73 0.02 0.58) = 5.271% kept HA ASN 89 - HN LYS+ 20 12.17 +/- 2.81 11.042% * 4.8364% (0.65 0.02 0.02) = 3.826% kept HA2 GLY 30 - HN LYS+ 20 9.70 +/- 2.25 16.598% * 2.5502% (0.34 0.02 0.02) = 3.032% kept HA THR 39 - HN LYS+ 20 10.87 +/- 0.73 8.910% * 3.0735% (0.41 0.02 0.02) = 1.962% kept HA THR 61 - HN LYS+ 20 17.58 +/- 1.50 2.177% * 4.2327% (0.57 0.02 0.02) = 0.660% kept HA PRO 35 - HN LYS+ 20 13.05 +/- 0.62 5.041% * 1.6645% (0.22 0.02 0.02) = 0.601% kept Reference assignment not found: HA LYS+ 20 - HN LYS+ 20 Distance limit 4.36 A violated in 14 structures by 1.79 A, kept. Not enough support, support cutoff is 0.27 Peak unassigned. Peak 1164 (9.46, 9.47, 124.72 ppm): 1 diagonal assignment: * HN HIS+ 98 - HN HIS+ 98 (0.76) kept Peak 1165 (8.76, 8.94, 125.29 ppm): 6 chemical-shift based assignments, quality = 0.349, support = 0.783, residual support = 7.49: HN ILE 101 - HN ARG+ 22 6.33 +/- 0.83 52.644% * 31.2145% (0.28 1.00 1.13 11.27) = 66.438% kept T HN THR 95 - HN ARG+ 22 10.13 +/- 0.79 15.562% * 44.0858% (0.41 10.00 0.11 0.02) = 27.739% kept T HN PHE 34 - HN ARG+ 22 13.80 +/- 0.66 5.562% * 19.8143% (1.00 10.00 0.02 0.02) = 4.455% kept HN GLU- 56 - HN ARG+ 22 13.36 +/- 2.06 6.877% * 2.4739% (0.25 1.00 0.10 0.02) = 0.688% kept HN VAL 62 - HN ARG+ 22 14.62 +/- 1.69 5.084% * 1.9165% (0.97 1.00 0.02 0.02) = 0.394% kept HN SER 69 - HN ARG+ 22 10.44 +/- 1.04 14.271% * 0.4952% (0.25 1.00 0.02 0.02) = 0.286% kept Distance limit 4.76 A violated in 10 structures by 1.35 A, kept. Peak 1166 (8.94, 8.78, 126.61 ppm): 6 chemical-shift based assignments, quality = 0.849, support = 3.97, residual support = 22.0: * T HN THR 96 - HN THR 95 4.40 +/- 0.28 33.633% * 69.8000% (0.98 10.00 4.11 19.45) = 80.688% kept T HN ILE 19 - HN THR 95 4.55 +/- 0.74 33.365% * 12.2241% (0.17 10.00 4.34 44.17) = 14.019% kept T HN LEU 17 - HN THR 95 8.16 +/- 1.31 7.790% * 13.0858% (0.67 10.00 0.55 1.46) = 3.504% kept HN MET 97 - HN THR 95 5.91 +/- 0.57 14.310% * 2.6007% (0.48 1.00 1.53 1.64) = 1.279% kept HN PHE 21 - HN THR 95 7.19 +/- 0.81 8.090% * 1.5975% (0.96 1.00 0.47 0.02) = 0.444% kept T HN ARG+ 22 - HN THR 95 10.13 +/- 0.79 2.812% * 0.6918% (0.97 10.00 0.02 0.02) = 0.067% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 1167 (7.90, 7.97, 120.59 ppm): 2 chemical-shift based assignments, quality = 0.535, support = 6.1, residual support = 26.4: * T HN LYS+ 44 - HN LEU 43 2.81 +/- 0.08 99.567% * 99.9323% (0.54 10.00 6.10 26.37) = 100.000% kept HN LEU 90 - HN LEU 43 18.49 +/- 2.68 0.433% * 0.0677% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 1168 (7.32, 7.32, 122.31 ppm): 1 diagonal assignment: * HN VAL 47 - HN VAL 47 (0.99) kept Peak 1169 (8.73, 7.81, 122.18 ppm): 4 chemical-shift based assignments, quality = 0.939, support = 4.64, residual support = 21.8: * T HN GLU- 56 - HN LYS+ 55 3.64 +/- 0.82 91.221% * 94.6520% (0.94 10.00 4.65 21.90) = 99.687% kept T HN VAL 62 - HN LYS+ 55 12.92 +/- 2.89 5.140% * 5.2247% (0.22 10.00 0.47 0.02) = 0.310% kept HN ILE 101 - HN LYS+ 55 13.32 +/- 1.55 2.922% * 0.0924% (0.92 1.00 0.02 0.02) = 0.003% HN VAL 40 - HN LYS+ 55 21.43 +/- 1.84 0.717% * 0.0309% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.01 A, kept. Peak 1170 (3.50, 7.32, 122.31 ppm): 3 chemical-shift based assignments, quality = 0.249, support = 3.66, residual support = 33.5: * HA LYS+ 44 - HN VAL 47 3.78 +/- 0.33 94.434% * 98.1078% (0.25 3.66 33.49) = 99.925% kept HA1 GLY 30 - HN VAL 47 11.41 +/- 1.23 4.156% * 1.5606% (0.73 0.02 0.02) = 0.070% HA1 GLY 26 - HN VAL 47 16.38 +/- 1.35 1.410% * 0.3316% (0.15 0.02 0.02) = 0.005% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 1171 (3.70, 7.79, 118.77 ppm): 3 chemical-shift based assignments, quality = 0.975, support = 0.02, residual support = 0.02: HB2 TRP 51 - HN THR 46 8.30 +/- 0.42 69.267% * 34.8510% (1.00 0.02 0.02) = 70.974% kept HB3 SER 69 - HN THR 46 13.59 +/- 1.55 18.414% * 30.2980% (0.87 0.02 0.02) = 16.403% kept HA LYS+ 81 - HN THR 46 14.90 +/- 0.75 12.320% * 34.8510% (1.00 0.02 0.02) = 12.623% kept Reference assignment not found: HA LEU 43 - HN THR 46 Distance limit 4.76 A violated in 20 structures by 3.40 A, eliminated. Peak unassigned. Peak 1172 (9.28, 8.02, 117.84 ppm): 2 chemical-shift based assignments, quality = 0.753, support = 0.582, residual support = 0.277: HN LEU 23 - HN SER 27 4.06 +/- 0.66 78.977% * 39.3167% (0.87 0.38 0.31) = 70.879% kept HN ILE 29 - HN SER 27 6.60 +/- 0.64 21.023% * 60.6833% (0.47 1.08 0.20) = 29.121% kept Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 1173 (5.97, 9.28, 130.07 ppm): 1 chemical-shift based assignment, quality = 0.422, support = 2.1, residual support = 2.69: * HA ASP- 28 - HN LEU 23 3.97 +/- 1.28 100.000% *100.0000% (0.42 2.10 2.69) = 100.000% kept Distance limit 5.03 A violated in 1 structures by 0.15 A, kept. Peak 1174 (5.18, 9.30, 121.49 ppm): 1 chemical-shift based assignment, quality = 0.723, support = 4.54, residual support = 13.4: HA ARG+ 22 - HN ILE 29 5.29 +/- 1.40 100.000% *100.0000% (0.72 4.54 13.37) = 100.000% kept Distance limit 5.16 A violated in 3 structures by 0.68 A, kept. Peak 1175 (4.72, 8.03, 123.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1176 (3.88, 8.03, 123.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1178 (7.40, 8.74, 120.07 ppm): 2 chemical-shift based assignments, quality = 0.621, support = 3.47, residual support = 10.9: * HN GLU- 64 - HN VAL 62 4.58 +/- 0.59 47.801% * 78.4530% (0.77 3.09 4.88) = 76.928% kept HN THR 61 - HN VAL 62 4.40 +/- 0.06 52.199% * 21.5470% (0.14 4.75 30.81) = 23.072% kept Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 1179 (8.24, 8.24, 118.99 ppm): 2 diagonal assignments: * HN LYS+ 81 - HN LYS+ 81 (0.87) kept HN THR 106 - HN THR 106 (0.56) kept Peak 1180 (3.43, 8.24, 118.99 ppm): 8 chemical-shift based assignments, quality = 0.175, support = 5.01, residual support = 27.6: * O HA VAL 80 - HN LYS+ 81 3.52 +/- 0.05 88.105% * 98.2278% (0.17 10.0 5.01 27.58) = 99.975% kept HA VAL 40 - HN LYS+ 81 8.00 +/- 0.51 7.795% * 0.1105% (0.20 1.0 0.02 0.02) = 0.010% HA ILE 48 - HN THR 106 18.22 +/- 3.74 1.154% * 0.4092% (0.73 1.0 0.02 0.02) = 0.005% HA ILE 48 - HN LYS+ 81 18.74 +/- 0.90 0.600% * 0.4695% (0.84 1.0 0.02 0.02) = 0.003% HA VAL 62 - HN THR 106 18.80 +/- 3.69 0.926% * 0.2799% (0.50 1.0 0.02 0.02) = 0.003% HA VAL 62 - HN LYS+ 81 18.83 +/- 1.93 0.619% * 0.3211% (0.57 1.0 0.02 0.02) = 0.002% HA VAL 40 - HN THR 106 22.83 +/- 2.91 0.381% * 0.0963% (0.17 1.0 0.02 0.02) = 0.000% HA VAL 80 - HN THR 106 24.35 +/- 4.29 0.419% * 0.0856% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 1181 (2.66, 8.24, 118.99 ppm): 6 chemical-shift based assignments, quality = 0.738, support = 3.61, residual support = 28.9: HB3 ASP- 82 - HN LYS+ 81 4.55 +/- 0.20 77.331% * 97.4099% (0.74 3.62 28.91) = 99.833% kept HB3 ASP- 36 - HN LYS+ 81 9.16 +/- 2.24 15.058% * 0.5949% (0.82 0.02 0.02) = 0.119% kept HE2 LYS+ 120 - HN THR 106 24.33 +/- 8.25 5.257% * 0.4692% (0.64 0.02 0.02) = 0.033% HE2 LYS+ 120 - HN LYS+ 81 30.47 +/-11.59 1.284% * 0.5383% (0.74 0.02 0.02) = 0.009% HB3 ASP- 82 - HN THR 106 26.21 +/- 4.57 0.700% * 0.4692% (0.64 0.02 0.02) = 0.004% HB3 ASP- 36 - HN THR 106 31.31 +/- 5.38 0.370% * 0.5185% (0.71 0.02 0.02) = 0.003% Distance limit 4.69 A violated in 0 structures by 0.04 A, kept. Peak 1182 (1.35, 8.24, 118.79 ppm): 21 chemical-shift based assignments, quality = 0.828, support = 4.93, residual support = 77.6: * HG3 LYS+ 81 - HN LYS+ 81 3.38 +/- 0.69 51.977% * 93.0164% (0.84 4.99 78.62) = 98.696% kept HG2 LYS+ 78 - HN LYS+ 81 7.54 +/- 1.31 11.426% * 2.9870% (0.30 0.44 0.02) = 0.697% kept QG2 THR 39 - HN LYS+ 81 5.65 +/- 0.47 14.044% * 1.9713% (0.17 0.51 0.02) = 0.565% kept QB ALA 11 - HN THR 106 18.93 +/- 6.43 3.172% * 0.1628% (0.36 0.02 0.02) = 0.011% HB3 LEU 17 - HN LYS+ 81 14.31 +/- 2.06 1.009% * 0.3421% (0.77 0.02 0.02) = 0.007% HB3 LYS+ 20 - HN LYS+ 81 12.72 +/- 1.20 1.201% * 0.2709% (0.61 0.02 0.02) = 0.007% HB3 LYS+ 20 - HN THR 106 17.75 +/- 4.77 1.263% * 0.1729% (0.39 0.02 0.02) = 0.004% HB2 ARG+ 22 - HN THR 106 12.45 +/- 3.88 3.980% * 0.0498% (0.11 0.02 0.02) = 0.004% QB ALA 11 - HN LYS+ 81 17.33 +/- 2.54 0.501% * 0.2551% (0.57 0.02 0.02) = 0.003% HB3 LEU 17 - HN THR 106 20.32 +/- 4.55 0.561% * 0.2183% (0.49 0.02 0.02) = 0.003% HB3 LEU 17 - HN GLU- 45 11.64 +/- 2.29 2.051% * 0.0227% (0.05 0.02 0.02) = 0.001% HG3 LYS+ 81 - HN THR 106 29.17 +/- 5.51 0.161% * 0.2381% (0.53 0.02 0.02) = 0.001% HB2 ARG+ 22 - HN LYS+ 81 17.72 +/- 1.41 0.418% * 0.0781% (0.17 0.02 0.02) = 0.001% QG2 THR 39 - HN GLU- 45 7.92 +/- 0.41 4.807% * 0.0052% (0.01 0.02 0.02) = 0.001% HB3 LYS+ 20 - HN GLU- 45 14.85 +/- 0.76 0.771% * 0.0180% (0.04 0.02 0.02) = 0.000% HG3 LYS+ 81 - HN GLU- 45 16.32 +/- 1.36 0.483% * 0.0247% (0.06 0.02 0.02) = 0.000% HG2 LYS+ 78 - HN THR 106 27.90 +/- 4.26 0.122% * 0.0858% (0.19 0.02 0.02) = 0.000% QG2 THR 39 - HN THR 106 23.67 +/- 2.97 0.195% * 0.0498% (0.11 0.02 0.02) = 0.000% QB ALA 11 - HN GLU- 45 17.44 +/- 2.72 0.524% * 0.0169% (0.04 0.02 0.02) = 0.000% HG2 LYS+ 78 - HN GLU- 45 15.55 +/- 1.13 0.661% * 0.0089% (0.02 0.02 0.02) = 0.000% HB2 ARG+ 22 - HN GLU- 45 15.32 +/- 1.27 0.674% * 0.0052% (0.01 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 1183 (1.28, 8.24, 118.79 ppm): 18 chemical-shift based assignments, quality = 0.875, support = 6.03, residual support = 78.6: * HG2 LYS+ 81 - HN LYS+ 81 3.16 +/- 0.78 67.150% * 97.6596% (0.88 6.04 78.62) = 99.937% kept QB ALA 103 - HN THR 106 6.83 +/- 1.09 11.773% * 0.0934% (0.25 0.02 0.02) = 0.017% HB3 LEU 74 - HN LYS+ 81 10.68 +/- 1.29 3.475% * 0.2927% (0.79 0.02 0.02) = 0.015% HG13 ILE 101 - HN THR 106 10.25 +/- 2.90 4.748% * 0.2083% (0.56 0.02 0.02) = 0.015% HG2 LYS+ 32 - HN LYS+ 81 15.47 +/- 2.35 0.998% * 0.2370% (0.64 0.02 0.02) = 0.004% HB2 LYS+ 55 - HN THR 106 16.34 +/- 3.85 1.246% * 0.1512% (0.41 0.02 0.02) = 0.003% HG13 ILE 101 - HN LYS+ 81 20.28 +/- 1.86 0.374% * 0.3264% (0.88 0.02 0.02) = 0.002% HB3 LEU 74 - HN THR 106 20.95 +/- 2.99 0.478% * 0.1868% (0.51 0.02 0.02) = 0.001% HB3 LEU 74 - HN GLU- 45 9.38 +/- 1.06 3.558% * 0.0194% (0.05 0.02 0.02) = 0.001% HG2 LYS+ 32 - HN THR 106 22.19 +/- 5.81 0.434% * 0.1512% (0.41 0.02 0.02) = 0.001% HB2 LYS+ 55 - HN LYS+ 81 23.40 +/- 2.76 0.260% * 0.2370% (0.64 0.02 0.02) = 0.001% HG2 LYS+ 81 - HN THR 106 28.78 +/- 5.47 0.215% * 0.2064% (0.56 0.02 0.02) = 0.001% QB ALA 103 - HN LYS+ 81 22.79 +/- 1.48 0.257% * 0.1463% (0.40 0.02 0.02) = 0.001% HB2 LYS+ 55 - HN GLU- 45 14.68 +/- 3.20 1.685% * 0.0157% (0.04 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN GLU- 45 13.28 +/- 1.37 1.362% * 0.0157% (0.04 0.02 0.02) = 0.000% HG13 ILE 101 - HN GLU- 45 15.72 +/- 1.30 0.790% * 0.0216% (0.06 0.02 0.02) = 0.000% HG2 LYS+ 81 - HN GLU- 45 16.14 +/- 1.29 0.595% * 0.0214% (0.06 0.02 0.02) = 0.000% QB ALA 103 - HN GLU- 45 17.77 +/- 2.19 0.603% * 0.0097% (0.03 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 1184 (4.37, 8.28, 120.11 ppm): 22 chemical-shift based assignments, quality = 0.674, support = 2.07, residual support = 4.41: * O HA SER 88 - HN ASN 89 2.82 +/- 0.50 75.794% * 98.3667% (0.67 10.0 2.07 4.42) = 99.954% kept HA ALA 91 - HN ASN 89 7.47 +/- 0.86 5.122% * 0.5432% (0.79 1.0 0.09 0.33) = 0.037% HA THR 95 - HN ASN 89 10.98 +/- 2.12 2.245% * 0.0398% (0.27 1.0 0.02 0.02) = 0.001% HA SER 27 - HN ASN 89 17.98 +/- 3.94 0.625% * 0.1382% (0.95 1.0 0.02 0.02) = 0.001% HA ALA 37 - HN ASN 89 17.80 +/- 3.74 0.532% * 0.1404% (0.96 1.0 0.02 0.02) = 0.001% HA ALA 91 - HN GLU- 12 13.42 +/- 3.75 3.977% * 0.0172% (0.12 1.0 0.02 0.02) = 0.001% HA2 GLY 26 - HN ASN 89 19.29 +/- 4.42 0.579% * 0.1147% (0.79 1.0 0.02 0.02) = 0.001% HA TRP 51 - HN ASN 89 18.28 +/- 2.26 0.367% * 0.1429% (0.98 1.0 0.02 0.02) = 0.001% HA SER 88 - HN GLU- 12 13.28 +/- 4.35 2.603% * 0.0148% (0.10 1.0 0.02 0.02) = 0.001% HA2 GLY 26 - HN GLU- 12 13.76 +/- 3.86 2.193% * 0.0172% (0.12 1.0 0.02 0.02) = 0.001% HA TRP 51 - HN GLU- 12 13.22 +/- 2.73 1.718% * 0.0214% (0.15 1.0 0.02 0.02) = 0.000% HA SER 27 - HN GLU- 12 13.95 +/- 3.45 1.405% * 0.0207% (0.14 1.0 0.02 0.02) = 0.000% HA LYS+ 60 - HN ASN 89 28.19 +/- 2.44 0.095% * 0.1432% (0.98 1.0 0.02 0.02) = 0.000% HB THR 61 - HN ASN 89 27.56 +/- 2.64 0.104% * 0.1284% (0.88 1.0 0.02 0.02) = 0.000% HA ASN 57 - HN ASN 89 25.75 +/- 4.22 0.155% * 0.0442% (0.30 1.0 0.02 0.02) = 0.000% HA PRO 104 - HN ASN 89 27.82 +/- 6.45 0.227% * 0.0283% (0.19 1.0 0.02 0.02) = 0.000% HA THR 95 - HN GLU- 12 15.39 +/- 2.76 0.946% * 0.0060% (0.04 1.0 0.02 0.02) = 0.000% HA ALA 37 - HN GLU- 12 21.62 +/- 2.09 0.240% * 0.0211% (0.14 1.0 0.02 0.02) = 0.000% HA LYS+ 60 - HN GLU- 12 23.51 +/- 3.62 0.215% * 0.0215% (0.15 1.0 0.02 0.02) = 0.000% HB THR 61 - HN GLU- 12 24.16 +/- 2.66 0.178% * 0.0193% (0.13 1.0 0.02 0.02) = 0.000% HA ASN 57 - HN GLU- 12 20.19 +/- 4.18 0.429% * 0.0066% (0.05 1.0 0.02 0.02) = 0.000% HA PRO 104 - HN GLU- 12 24.35 +/- 5.66 0.252% * 0.0043% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 1186 (8.30, 8.29, 124.59 ppm): 1 diagonal assignment: * HN ALA 91 - HN ALA 91 (0.91) kept Peak 1188 (4.91, 8.96, 124.53 ppm): 6 chemical-shift based assignments, quality = 0.0651, support = 5.83, residual support = 108.7: O HA ILE 19 - HN ILE 19 2.91 +/- 0.03 56.049% * 63.7355% (0.06 10.0 6.17 122.93) = 88.125% kept HA ALA 33 - HN LEU 17 6.43 +/- 1.79 12.981% * 17.5137% (0.15 1.0 2.16 1.27) = 5.608% kept HA ALA 33 - HN ILE 19 5.04 +/- 0.91 15.246% * 13.5217% (0.05 1.0 4.82 5.83) = 5.085% kept HA ILE 19 - HN THR 96 5.47 +/- 0.60 9.357% * 5.0130% (0.03 1.0 2.78 1.58) = 1.157% kept HA ILE 19 - HN LEU 17 6.83 +/- 0.71 5.131% * 0.1843% (0.18 1.0 0.02 29.80) = 0.023% HA ALA 33 - HN THR 96 11.10 +/- 1.39 1.235% * 0.0318% (0.03 1.0 0.02 0.02) = 0.001% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 1189 (4.36, 8.96, 124.53 ppm): 24 chemical-shift based assignments, quality = 0.65, support = 0.02, residual support = 0.109: HA TRP 51 - HN LEU 17 8.21 +/- 1.76 15.541% * 9.5031% (0.87 0.02 0.30) = 31.899% kept HA2 GLY 26 - HN LEU 17 12.37 +/- 2.77 5.429% * 10.9312% (1.00 0.02 0.02) = 12.819% kept HA SER 27 - HN LEU 17 12.11 +/- 1.89 5.408% * 7.5254% (0.69 0.02 0.02) = 8.790% kept HA TRP 51 - HN ILE 19 9.58 +/- 1.07 8.311% * 3.4118% (0.31 0.02 0.02) = 6.124% kept HA SER 88 - HN LEU 17 12.26 +/- 2.88 7.375% * 3.7370% (0.34 0.02 0.02) = 5.953% kept HA ALA 91 - HN LEU 17 13.25 +/- 2.34 4.770% * 4.9117% (0.45 0.02 0.02) = 5.060% kept HA ALA 37 - HN LEU 17 15.80 +/- 1.71 2.430% * 7.9553% (0.72 0.02 0.02) = 4.175% kept HB THR 61 - HN LEU 17 18.31 +/- 2.22 1.304% * 10.8585% (0.99 0.02 0.02) = 3.057% kept HA LYS+ 60 - HN LEU 17 18.49 +/- 2.30 1.351% * 9.1508% (0.83 0.02 0.02) = 2.670% kept HA2 GLY 26 - HN ILE 19 13.71 +/- 1.90 3.067% * 3.9245% (0.36 0.02 0.02) = 2.600% kept HA ALA 37 - HN ILE 19 13.24 +/- 1.35 4.149% * 2.8561% (0.26 0.02 0.02) = 2.559% kept HA SER 27 - HN ILE 19 12.76 +/- 1.31 3.831% * 2.7017% (0.25 0.02 0.02) = 2.236% kept HA SER 88 - HN ILE 19 11.42 +/- 1.93 6.656% * 1.3416% (0.12 0.02 0.02) = 1.929% kept HA ALA 91 - HN ILE 19 12.17 +/- 1.64 4.912% * 1.7634% (0.16 0.02 0.02) = 1.871% kept HA SER 27 - HN THR 96 13.72 +/- 2.58 3.882% * 1.4269% (0.13 0.02 0.02) = 1.196% kept HB THR 61 - HN ILE 19 18.12 +/- 1.86 1.344% * 3.8984% (0.36 0.02 0.02) = 1.131% kept HA SER 88 - HN THR 96 12.34 +/- 2.44 6.844% * 0.7086% (0.06 0.02 0.02) = 1.047% kept HA2 GLY 26 - HN THR 96 16.09 +/- 2.38 2.103% * 2.0727% (0.19 0.02 0.02) = 0.942% kept HA ALA 37 - HN THR 96 15.83 +/- 2.62 2.820% * 1.5085% (0.14 0.02 0.02) = 0.919% kept HA TRP 51 - HN THR 96 15.10 +/- 0.78 2.269% * 1.8019% (0.16 0.02 0.02) = 0.883% kept HA LYS+ 60 - HN ILE 19 19.06 +/- 1.42 1.143% * 3.2853% (0.30 0.02 0.02) = 0.811% kept HA ALA 91 - HN THR 96 13.48 +/- 1.19 3.600% * 0.9313% (0.08 0.02 0.02) = 0.724% kept HB THR 61 - HN THR 96 21.87 +/- 1.74 0.794% * 2.0590% (0.19 0.02 0.02) = 0.353% kept HA LYS+ 60 - HN THR 96 23.00 +/- 1.12 0.672% * 1.7351% (0.16 0.02 0.02) = 0.252% kept Distance limit 4.40 A violated in 16 structures by 2.10 A, eliminated. Peak unassigned. Peak 1190 (8.30, 8.30, 121.53 ppm): 1 diagonal assignment: * HN VAL 99 - HN VAL 99 (0.63) kept Peak 1191 (1.35, 8.30, 121.53 ppm): 6 chemical-shift based assignments, quality = 0.296, support = 3.23, residual support = 32.7: HB2 ARG+ 22 - HN VAL 99 3.19 +/- 1.89 65.934% * 55.7337% (0.25 3.72 42.60) = 76.397% kept HB3 LYS+ 20 - HN VAL 99 7.39 +/- 1.39 26.895% * 42.0591% (0.43 1.64 0.58) = 23.517% kept HB3 LEU 17 - HN VAL 99 11.98 +/- 1.07 3.168% * 0.7058% (0.60 0.02 0.02) = 0.046% QB ALA 11 - HN VAL 99 14.50 +/- 3.40 2.150% * 0.4731% (0.40 0.02 0.02) = 0.021% HG3 LYS+ 81 - HN VAL 99 18.22 +/- 1.21 0.820% * 0.8119% (0.69 0.02 0.02) = 0.014% HG2 LYS+ 78 - HN VAL 99 16.70 +/- 1.41 1.034% * 0.2164% (0.18 0.02 0.02) = 0.005% Distance limit 4.74 A violated in 0 structures by 0.09 A, kept. Peak 1192 (1.21, 8.30, 121.53 ppm): 3 chemical-shift based assignments, quality = 0.779, support = 3.65, residual support = 40.0: HB3 ARG+ 22 - HN VAL 99 3.27 +/- 1.22 74.859% * 59.7321% (0.79 3.73 42.60) = 91.357% kept * HG12 ILE 100 - HN VAL 99 7.63 +/- 0.69 10.118% * 37.0838% (0.60 3.08 13.49) = 7.666% kept HB2 LEU 67 - HN VAL 99 7.03 +/- 1.26 15.023% * 3.1841% (0.82 0.19 0.68) = 0.977% kept Distance limit 4.71 A violated in 0 structures by 0.09 A, kept. Peak 1195 (4.76, 8.25, 118.98 ppm): 2 chemical-shift based assignments, quality = 0.431, support = 0.02, residual support = 0.02: HA ASN 15 - HN THR 106 22.82 +/- 6.01 40.348% * 60.3187% (0.52 0.02 0.02) = 50.695% kept HA ASN 15 - HN LYS+ 81 19.03 +/- 1.74 59.652% * 39.6813% (0.34 0.02 0.02) = 49.305% kept Distance limit 4.37 A violated in 20 structures by 12.60 A, eliminated. Peak unassigned. Peak 1196 (1.38, 8.34, 121.70 ppm): 24 chemical-shift based assignments, quality = 0.15, support = 1.69, residual support = 3.04: HG13 ILE 68 - HN VAL 99 5.11 +/- 1.43 24.001% * 22.4771% (0.13 1.50 1.16) = 46.474% kept HG13 ILE 100 - HN VAL 99 6.97 +/- 0.98 9.411% * 21.9255% (0.05 3.89 13.49) = 17.776% kept HD3 LYS+ 20 - HN GLU- 109 15.76 +/- 5.68 6.858% * 22.7592% (0.41 0.49 0.02) = 13.446% kept HB3 LYS+ 20 - HN VAL 99 7.39 +/- 1.39 12.233% * 12.0242% (0.07 1.64 0.58) = 12.672% kept HG13 ILE 100 - HN GLU- 109 16.01 +/- 4.94 6.310% * 7.2472% (0.21 0.30 0.02) = 3.940% kept HD3 LYS+ 20 - HN VAL 99 7.78 +/- 1.77 9.407% * 4.8499% (0.10 0.44 0.58) = 3.930% kept HG LEU 67 - HN VAL 99 7.23 +/- 1.63 11.066% * 0.9831% (0.05 0.19 0.68) = 0.937% kept QB ALA 11 - HN GLU- 109 16.91 +/- 6.51 3.846% * 0.6709% (0.30 0.02 0.02) = 0.222% kept HG13 ILE 68 - HN GLU- 109 17.55 +/- 5.14 1.689% * 1.2724% (0.57 0.02 0.02) = 0.185% kept QB ALA 93 - HN GLU- 109 19.61 +/- 7.09 2.570% * 0.4786% (0.21 0.02 0.02) = 0.106% kept HB3 LEU 17 - HN GLU- 109 17.89 +/- 5.54 2.212% * 0.3936% (0.18 0.02 0.02) = 0.075% HB3 LYS+ 20 - HN GLU- 109 17.32 +/- 5.41 1.241% * 0.6207% (0.28 0.02 0.02) = 0.066% QG2 THR 39 - HN GLU- 109 22.79 +/- 4.00 0.280% * 1.2307% (0.55 0.02 0.02) = 0.030% QB ALA 11 - HN VAL 99 14.50 +/- 3.40 1.944% * 0.1580% (0.07 0.02 0.02) = 0.026% QG2 THR 39 - HN VAL 99 14.74 +/- 0.72 0.857% * 0.2899% (0.13 0.02 0.02) = 0.021% HG LEU 67 - HN GLU- 109 19.35 +/- 3.77 0.478% * 0.4350% (0.19 0.02 0.02) = 0.018% HB3 LEU 17 - HN VAL 99 11.98 +/- 1.07 1.909% * 0.0927% (0.04 0.02 0.02) = 0.015% HG2 LYS+ 78 - HN GLU- 109 28.34 +/- 5.53 0.166% * 1.0652% (0.48 0.02 0.02) = 0.015% HG2 LYS+ 78 - HN VAL 99 16.70 +/- 1.41 0.623% * 0.2509% (0.11 0.02 0.02) = 0.013% QB ALA 93 - HN VAL 99 13.97 +/- 1.97 1.372% * 0.1127% (0.05 0.02 0.02) = 0.013% QB ALA 37 - HN GLU- 109 24.01 +/- 4.94 0.301% * 0.2524% (0.11 0.02 0.02) = 0.007% HG3 LYS+ 81 - HN GLU- 109 28.47 +/- 6.79 0.246% * 0.2839% (0.13 0.02 0.02) = 0.006% QB ALA 37 - HN VAL 99 17.63 +/- 0.92 0.540% * 0.0594% (0.03 0.02 0.02) = 0.003% HG3 LYS+ 81 - HN VAL 99 18.22 +/- 1.21 0.442% * 0.0669% (0.03 0.02 0.02) = 0.003% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 1197 (4.78, 8.06, 119.92 ppm): 4 chemical-shift based assignments, quality = 0.99, support = 1.22, residual support = 6.42: O HA ASN 15 - HN ASN 15 2.46 +/- 0.29 98.903% * 99.7189% (0.99 10.0 1.22 6.42) = 99.999% kept HA ASN 15 - HN MET 118 23.19 +/- 8.52 0.405% * 0.1591% (0.97 1.0 0.02 0.02) = 0.001% HA LEU 23 - HN ASN 15 16.67 +/- 2.34 0.406% * 0.0618% (0.37 1.0 0.02 0.02) = 0.000% HA LEU 23 - HN MET 118 20.87 +/- 4.94 0.286% * 0.0602% (0.37 1.0 0.02 0.02) = 0.000% Reference assignment not found: HA MET 118 - HN MET 118 Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 1198 (4.42, 8.06, 119.92 ppm): 22 chemical-shift based assignments, quality = 0.601, support = 1.24, residual support = 2.56: O HA HIS+ 14 - HN ASN 15 3.24 +/- 0.17 29.022% * 72.3568% (0.83 10.0 1.00 1.37) = 65.448% kept O HA MET 118 - HN MET 118 2.72 +/- 0.19 47.901% * 22.5909% (0.15 10.0 1.73 4.92) = 33.726% kept HA PRO 116 - HN MET 118 5.41 +/- 0.83 7.777% * 3.2152% (0.59 1.0 0.63 0.02) = 0.779% kept HA PRO 112 - HN ASN 15 20.39 +/- 7.92 6.595% * 0.0912% (0.53 1.0 0.02 0.02) = 0.019% HA PRO 86 - HN MET 118 24.07 +/-11.23 1.517% * 0.1160% (0.67 1.0 0.02 0.02) = 0.005% HA LYS+ 111 - HN MET 118 15.24 +/- 3.50 0.885% * 0.1353% (0.78 1.0 0.02 0.02) = 0.004% HA PRO 86 - HN ASN 15 13.82 +/- 4.26 0.944% * 0.1190% (0.69 1.0 0.02 0.02) = 0.004% HA LYS+ 111 - HN ASN 15 20.59 +/- 7.48 0.626% * 0.1387% (0.80 1.0 0.02 0.02) = 0.003% HA HIS+ 14 - HN MET 118 23.15 +/- 8.95 0.606% * 0.1411% (0.81 1.0 0.02 0.02) = 0.003% HA PRO 116 - HN ASN 15 23.14 +/- 8.78 0.568% * 0.1051% (0.61 1.0 0.02 0.02) = 0.002% HA PRO 112 - HN MET 118 14.15 +/- 2.22 0.489% * 0.0889% (0.51 1.0 0.02 0.02) = 0.001% HB THR 24 - HN ASN 15 18.83 +/- 3.49 0.311% * 0.1324% (0.76 1.0 0.02 0.02) = 0.001% HA PRO 104 - HN MET 118 20.38 +/- 5.64 0.454% * 0.0576% (0.33 1.0 0.02 0.02) = 0.001% HA ASN 57 - HN MET 118 19.35 +/- 8.63 0.680% * 0.0376% (0.22 1.0 0.02 0.02) = 0.001% HB THR 24 - HN MET 118 21.51 +/- 5.32 0.161% * 0.1291% (0.74 1.0 0.02 0.02) = 0.001% HA LYS+ 66 - HN MET 118 23.07 +/- 4.78 0.112% * 0.1656% (0.95 1.0 0.02 0.02) = 0.001% HA LYS+ 66 - HN ASN 15 21.88 +/- 2.12 0.104% * 0.1698% (0.98 1.0 0.02 0.02) = 0.001% HA THR 95 - HN ASN 15 15.58 +/- 1.79 0.320% * 0.0432% (0.25 1.0 0.02 0.02) = 0.000% HA THR 95 - HN MET 118 24.88 +/- 9.57 0.301% * 0.0421% (0.24 1.0 0.02 0.02) = 0.000% HA PRO 104 - HN ASN 15 24.77 +/- 4.94 0.138% * 0.0591% (0.34 1.0 0.02 0.02) = 0.000% HA ASN 57 - HN ASN 15 19.78 +/- 3.99 0.205% * 0.0386% (0.22 1.0 0.02 0.02) = 0.000% HA MET 118 - HN ASN 15 23.76 +/- 8.43 0.283% * 0.0267% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 1199 (4.20, 8.06, 119.92 ppm): 12 chemical-shift based assignments, quality = 0.458, support = 1.29, residual support = 5.79: HA GLU- 12 - HN ASN 15 3.94 +/- 1.37 70.780% * 74.1425% (0.45 1.34 6.04) = 95.867% kept HB3 SER 49 - HN MET 118 20.62 +/- 8.39 16.010% * 13.1955% (0.73 0.15 0.02) = 3.859% kept HB3 SER 49 - HN ASN 15 14.05 +/- 3.74 3.079% * 1.8575% (0.75 0.02 0.02) = 0.104% kept HA ASP- 82 - HN MET 118 28.82 +/-10.54 0.696% * 2.1606% (0.87 0.02 0.02) = 0.027% HA GLU- 109 - HN MET 118 16.95 +/- 4.10 3.132% * 0.4768% (0.19 0.02 0.02) = 0.027% HA GLU- 12 - HN MET 118 24.54 +/- 8.44 1.265% * 1.0801% (0.44 0.02 0.02) = 0.025% HA VAL 65 - HN MET 118 21.85 +/- 5.24 1.023% * 1.1727% (0.47 0.02 0.02) = 0.022% HA ASP- 82 - HN ASN 15 22.85 +/- 1.94 0.507% * 2.2161% (0.90 0.02 0.02) = 0.021% HA GLU- 109 - HN ASN 15 20.05 +/- 6.15 2.042% * 0.4890% (0.20 0.02 0.02) = 0.018% HA VAL 65 - HN ASN 15 21.61 +/- 2.72 0.616% * 1.2028% (0.49 0.02 0.02) = 0.014% HA VAL 73 - HN MET 118 26.26 +/- 5.41 0.512% * 0.9905% (0.40 0.02 0.02) = 0.009% HA VAL 73 - HN ASN 15 24.66 +/- 1.91 0.338% * 1.0159% (0.41 0.02 0.02) = 0.006% Reference assignment not found: HA LYS+ 117 - HN MET 118 Distance limit 4.13 A violated in 0 structures by 0.18 A, kept. Peak 1200 (2.00, 8.06, 119.92 ppm): 34 chemical-shift based assignments, quality = 0.778, support = 1.72, residual support = 4.7: * O HB3 MET 118 - HN MET 118 3.27 +/- 0.26 36.891% * 87.7878% (0.78 10.0 1.73 4.92) = 93.908% kept HB2 HIS+ 14 - HN ASN 15 3.97 +/- 0.64 22.787% * 8.1544% (0.80 1.0 1.57 1.37) = 5.388% kept HG2 PRO 116 - HN MET 118 5.81 +/- 1.11 9.542% * 2.3658% (0.44 1.0 0.83 0.02) = 0.655% kept HB2 PRO 86 - HN MET 118 24.51 +/-12.06 2.408% * 0.0716% (0.55 1.0 0.02 0.02) = 0.005% HG3 PRO 112 - HN MET 118 14.29 +/- 3.84 1.638% * 0.0918% (0.71 1.0 0.02 0.02) = 0.004% HB3 PRO 31 - HN ASN 15 7.39 +/- 1.36 4.126% * 0.0323% (0.25 1.0 0.02 0.02) = 0.004% HG2 PRO 112 - HN MET 118 13.94 +/- 3.95 1.750% * 0.0671% (0.52 1.0 0.02 0.02) = 0.003% HB2 GLU- 18 - HN ASN 15 10.63 +/- 1.43 1.277% * 0.0891% (0.69 1.0 0.02 0.02) = 0.003% HB3 GLU- 56 - HN MET 118 19.14 +/- 9.14 2.225% * 0.0475% (0.37 1.0 0.02 0.02) = 0.003% HG3 PRO 112 - HN ASN 15 20.33 +/- 7.60 1.115% * 0.0942% (0.73 1.0 0.02 0.02) = 0.003% HB3 GLU- 10 - HN ASN 15 8.96 +/- 1.89 3.571% * 0.0257% (0.20 1.0 0.02 0.02) = 0.003% HB2 LYS+ 108 - HN MET 118 18.08 +/- 4.68 0.871% * 0.0967% (0.74 1.0 0.02 0.02) = 0.002% HB2 PRO 86 - HN ASN 15 14.06 +/- 4.87 1.107% * 0.0734% (0.57 1.0 0.02 0.02) = 0.002% HB2 LYS+ 108 - HN ASN 15 20.30 +/- 7.28 0.803% * 0.0991% (0.76 1.0 0.02 0.02) = 0.002% HG2 PRO 116 - HN ASN 15 21.89 +/- 8.41 1.369% * 0.0582% (0.45 1.0 0.02 0.02) = 0.002% HG2 PRO 112 - HN ASN 15 19.86 +/- 7.48 1.082% * 0.0689% (0.53 1.0 0.02 0.02) = 0.002% HB2 HIS+ 14 - HN MET 118 22.98 +/- 9.34 0.697% * 0.1013% (0.78 1.0 0.02 0.02) = 0.002% HB2 GLU- 18 - HN MET 118 23.47 +/- 9.85 0.455% * 0.0869% (0.67 1.0 0.02 0.02) = 0.001% HB3 GLU- 107 - HN ASN 15 21.30 +/- 6.74 0.601% * 0.0533% (0.41 1.0 0.02 0.02) = 0.001% HB3 MET 118 - HN ASN 15 23.25 +/- 7.88 0.269% * 0.1039% (0.80 1.0 0.02 0.02) = 0.001% HB3 GLU- 54 - HN MET 118 19.76 +/- 7.88 1.441% * 0.0171% (0.13 1.0 0.02 0.02) = 0.001% HB3 GLU- 107 - HN MET 118 19.44 +/- 5.87 0.422% * 0.0520% (0.40 1.0 0.02 0.02) = 0.001% HB3 GLU- 54 - HN ASN 15 16.45 +/- 3.69 1.055% * 0.0176% (0.14 1.0 0.02 0.02) = 0.001% HB3 GLU- 56 - HN ASN 15 19.06 +/- 3.88 0.345% * 0.0487% (0.37 1.0 0.02 0.02) = 0.000% HB3 PRO 31 - HN MET 118 23.42 +/- 9.03 0.432% * 0.0315% (0.24 1.0 0.02 0.02) = 0.000% HG3 PRO 104 - HN MET 118 20.64 +/- 4.85 0.311% * 0.0352% (0.27 1.0 0.02 0.02) = 0.000% HB3 GLU- 10 - HN MET 118 26.14 +/-10.06 0.397% * 0.0250% (0.19 1.0 0.02 0.02) = 0.000% HB3 GLU- 64 - HN MET 118 20.82 +/- 6.33 0.386% * 0.0250% (0.19 1.0 0.02 0.02) = 0.000% HG3 PRO 104 - HN ASN 15 24.93 +/- 5.10 0.153% * 0.0361% (0.28 1.0 0.02 0.02) = 0.000% HB3 GLU- 64 - HN ASN 15 23.30 +/- 2.83 0.128% * 0.0257% (0.20 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HN MET 118 29.05 +/- 6.91 0.094% * 0.0296% (0.23 1.0 0.02 0.02) = 0.000% HB VAL 73 - HN MET 118 27.02 +/- 4.98 0.092% * 0.0282% (0.22 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HN ASN 15 26.10 +/- 2.00 0.078% * 0.0304% (0.23 1.0 0.02 0.02) = 0.000% HB VAL 73 - HN ASN 15 26.45 +/- 2.05 0.080% * 0.0289% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 1201 (1.81, 8.06, 119.92 ppm): 20 chemical-shift based assignments, quality = 0.666, support = 1.62, residual support = 1.57: HD3 LYS+ 117 - HN MET 118 4.13 +/- 0.82 47.717% * 83.2264% (0.67 1.64 1.59) = 98.898% kept HG3 LYS+ 108 - HN ASN 15 20.31 +/- 7.88 9.883% * 1.1005% (0.73 0.02 0.02) = 0.271% kept HG2 PRO 31 - HN ASN 15 7.26 +/- 1.89 15.268% * 0.5688% (0.37 0.02 0.02) = 0.216% kept HB2 GLU- 109 - HN MET 118 17.60 +/- 4.82 4.292% * 1.3977% (0.92 0.02 0.02) = 0.149% kept HB3 LYS+ 108 - HN ASN 15 20.35 +/- 6.85 3.504% * 1.1582% (0.76 0.02 0.02) = 0.101% kept HB2 GLU- 109 - HN ASN 15 21.06 +/- 6.31 2.012% * 1.4336% (0.94 0.02 0.02) = 0.072% HB3 LYS+ 108 - HN MET 118 18.31 +/- 4.73 2.183% * 1.1292% (0.74 0.02 0.02) = 0.061% HD3 LYS+ 117 - HN ASN 15 22.90 +/- 8.09 1.839% * 1.0410% (0.69 0.02 0.02) = 0.048% HG3 LYS+ 108 - HN MET 118 18.34 +/- 4.59 1.553% * 1.0729% (0.71 0.02 0.02) = 0.041% HG3 ARG+ 53 - HN MET 118 19.01 +/- 8.46 4.451% * 0.3290% (0.22 0.02 0.02) = 0.036% HB2 PRO 59 - HN MET 118 19.56 +/- 7.57 2.051% * 0.3684% (0.24 0.02 0.02) = 0.019% HG2 PRO 31 - HN MET 118 23.36 +/- 9.11 1.301% * 0.5545% (0.37 0.02 0.02) = 0.018% HB3 LYS+ 63 - HN MET 118 22.54 +/- 6.79 0.634% * 1.1292% (0.74 0.02 0.02) = 0.018% HD3 LYS+ 72 - HN MET 118 29.66 +/- 7.67 0.439% * 1.2817% (0.84 0.02 0.02) = 0.014% HG3 ARG+ 53 - HN ASN 15 16.46 +/- 3.21 1.252% * 0.3374% (0.22 0.02 0.02) = 0.011% HB3 LYS+ 63 - HN ASN 15 25.26 +/- 2.99 0.257% * 1.1582% (0.76 0.02 0.02) = 0.007% HG3 LYS+ 63 - HN MET 118 23.51 +/- 6.72 0.495% * 0.5040% (0.33 0.02 0.02) = 0.006% HD3 LYS+ 72 - HN ASN 15 28.93 +/- 2.75 0.161% * 1.3146% (0.87 0.02 0.02) = 0.005% HB2 PRO 59 - HN ASN 15 22.70 +/- 3.09 0.443% * 0.3779% (0.25 0.02 0.02) = 0.004% HG3 LYS+ 63 - HN ASN 15 25.53 +/- 3.27 0.265% * 0.5169% (0.34 0.02 0.02) = 0.003% Reference assignment not found: HB3 LYS+ 117 - HN MET 118 Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 1202 (2.10, 8.06, 119.92 ppm): 30 chemical-shift based assignments, quality = 0.956, support = 1.72, residual support = 4.82: * O HB2 MET 118 - HN MET 118 3.33 +/- 0.42 44.610% * 94.0846% (0.97 10.0 1.73 4.92) = 97.771% kept HG2 GLN 16 - HN ASN 15 4.72 +/- 1.03 23.444% * 3.9986% (0.57 1.0 1.26 0.50) = 2.184% kept HB VAL 87 - HN ASN 15 13.23 +/- 4.78 6.907% * 0.0462% (0.41 1.0 0.02 0.02) = 0.007% HG2 PRO 112 - HN MET 118 13.94 +/- 3.95 2.087% * 0.0899% (0.80 1.0 0.02 0.02) = 0.004% HB3 LYS+ 120 - HN MET 118 8.14 +/- 0.67 3.433% * 0.0450% (0.40 1.0 0.02 0.02) = 0.004% HB2 GLU- 56 - HN MET 118 19.10 +/- 9.19 3.516% * 0.0411% (0.37 1.0 0.02 0.02) = 0.003% HD3 LYS+ 110 - HN MET 118 17.58 +/- 4.14 1.640% * 0.0877% (0.78 1.0 0.02 0.02) = 0.003% HG2 PRO 112 - HN ASN 15 19.86 +/- 7.48 1.501% * 0.0922% (0.82 1.0 0.02 0.02) = 0.003% HB2 LYS+ 110 - HN ASN 15 20.85 +/- 6.38 1.320% * 0.0974% (0.87 1.0 0.02 0.02) = 0.003% HB VAL 125 - HN MET 118 15.88 +/- 4.03 1.263% * 0.1011% (0.90 1.0 0.02 0.02) = 0.003% HB VAL 87 - HN MET 118 25.03 +/-11.33 2.535% * 0.0450% (0.40 1.0 0.02 0.02) = 0.003% HB2 LYS+ 110 - HN MET 118 16.67 +/- 3.51 0.852% * 0.0950% (0.84 1.0 0.02 0.02) = 0.002% HD3 LYS+ 110 - HN ASN 15 22.08 +/- 6.03 0.657% * 0.0899% (0.80 1.0 0.02 0.02) = 0.001% HG2 GLN 16 - HN MET 118 20.98 +/- 7.50 0.599% * 0.0620% (0.55 1.0 0.02 0.02) = 0.001% HB VAL 65 - HN MET 118 21.47 +/- 5.02 0.342% * 0.1073% (0.95 1.0 0.02 0.02) = 0.001% HB VAL 125 - HN ASN 15 26.93 +/-10.39 0.345% * 0.1037% (0.92 1.0 0.02 0.02) = 0.001% HB2 MET 118 - HN ASN 15 24.05 +/- 8.07 0.309% * 0.1113% (0.99 1.0 0.02 0.02) = 0.001% HB VAL 65 - HN ASN 15 20.09 +/- 2.77 0.253% * 0.1101% (0.98 1.0 0.02 0.02) = 0.001% HB VAL 105 - HN MET 118 19.98 +/- 5.38 1.144% * 0.0217% (0.19 1.0 0.02 0.02) = 0.001% HB3 LEU 43 - HN ASN 15 18.56 +/- 1.31 0.278% * 0.0727% (0.65 1.0 0.02 0.02) = 0.000% HB3 LYS+ 120 - HN ASN 15 24.53 +/- 9.20 0.359% * 0.0462% (0.41 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HN MET 118 29.05 +/- 6.91 0.151% * 0.1095% (0.97 1.0 0.02 0.02) = 0.000% HB3 LEU 43 - HN MET 118 23.45 +/- 6.57 0.224% * 0.0708% (0.63 1.0 0.02 0.02) = 0.000% HB2 GLU- 56 - HN ASN 15 19.17 +/- 3.65 0.305% * 0.0422% (0.37 1.0 0.02 0.02) = 0.000% HB ILE 101 - HN ASN 15 20.27 +/- 2.88 0.421% * 0.0280% (0.25 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HN ASN 15 26.10 +/- 2.00 0.105% * 0.1123% (1.00 1.0 0.02 0.02) = 0.000% HB VAL 105 - HN ASN 15 23.92 +/- 5.17 0.501% * 0.0222% (0.20 1.0 0.02 0.02) = 0.000% HB ILE 101 - HN MET 118 20.70 +/- 5.00 0.384% * 0.0273% (0.24 1.0 0.02 0.02) = 0.000% HB VAL 62 - HN MET 118 22.39 +/- 6.34 0.322% * 0.0192% (0.17 1.0 0.02 0.02) = 0.000% HB VAL 62 - HN ASN 15 22.01 +/- 2.33 0.195% * 0.0197% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 1203 (8.26, 8.26, 120.16 ppm): 2 diagonal assignments: HN GLU- 12 - HN GLU- 12 (0.45) kept HN ASN 89 - HN ASN 89 (0.23) kept Peak 1204 (4.78, 8.26, 120.16 ppm): 4 chemical-shift based assignments, quality = 0.688, support = 1.24, residual support = 6.02: HA ASN 15 - HN GLU- 12 3.77 +/- 0.99 79.125% * 97.4323% (0.69 1.24 6.04) = 99.655% kept HA ASN 15 - HN ASN 89 11.20 +/- 3.81 18.955% * 1.3460% (0.59 0.02 0.02) = 0.330% kept HA LEU 23 - HN GLU- 12 16.29 +/- 3.07 1.255% * 0.6571% (0.29 0.02 0.02) = 0.011% HA LEU 23 - HN ASN 89 20.29 +/- 2.64 0.665% * 0.5645% (0.25 0.02 0.02) = 0.005% Distance limit 3.99 A violated in 0 structures by 0.07 A, kept. Peak 1207 (8.49, 8.49, 124.44 ppm): 3 diagonal assignments: HN GLU- 10 - HN GLU- 10 (0.84) kept * HN GLU- 18 - HN GLU- 18 (0.67) kept HN GLU- 107 - HN GLU- 107 (0.04) kept Peak 1208 (4.82, 8.49, 124.44 ppm): 9 chemical-shift based assignments, quality = 0.8, support = 7.59, residual support = 81.1: * O HA GLU- 18 - HN GLU- 18 2.69 +/- 0.20 87.486% * 99.4721% (0.80 10.0 7.59 81.11) = 99.993% kept HA GLU- 18 - HN GLU- 10 11.61 +/- 3.07 2.380% * 0.1080% (0.87 1.0 0.02 0.02) = 0.003% HA LEU 23 - HN GLU- 10 16.83 +/- 5.34 1.653% * 0.0786% (0.63 1.0 0.02 0.02) = 0.001% HA LEU 23 - HN GLU- 107 11.09 +/- 3.50 5.567% * 0.0162% (0.13 1.0 0.02 0.02) = 0.001% HB THR 39 - HN GLU- 18 14.05 +/- 1.57 0.785% * 0.0997% (0.80 1.0 0.02 0.02) = 0.001% HA LEU 23 - HN GLU- 18 15.10 +/- 0.98 0.543% * 0.0724% (0.58 1.0 0.02 0.02) = 0.000% HA GLU- 18 - HN GLU- 107 20.66 +/- 6.63 1.317% * 0.0223% (0.18 1.0 0.02 0.02) = 0.000% HB THR 39 - HN GLU- 10 24.40 +/- 3.18 0.161% * 0.1083% (0.87 1.0 0.02 0.02) = 0.000% HB THR 39 - HN GLU- 107 26.13 +/- 3.17 0.107% * 0.0223% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 1209 (4.38, 8.93, 124.84 ppm): 24 chemical-shift based assignments, quality = 0.301, support = 3.53, residual support = 19.5: * O HA THR 95 - HN THR 96 2.22 +/- 0.06 85.543% * 97.5933% (0.30 10.0 3.53 19.45) = 99.988% kept HA SER 88 - HN THR 96 12.34 +/- 2.44 0.972% * 0.2082% (0.64 1.0 0.02 0.02) = 0.002% HA SER 27 - HN THR 96 13.72 +/- 2.58 0.508% * 0.2595% (0.80 1.0 0.02 0.02) = 0.002% HA TRP 51 - HN LEU 17 8.21 +/- 1.76 3.149% * 0.0386% (0.12 1.0 0.02 0.30) = 0.001% HA ALA 91 - HN THR 96 13.48 +/- 1.19 0.420% * 0.2332% (0.72 1.0 0.02 0.02) = 0.001% HA ALA 37 - HN THR 96 15.83 +/- 2.62 0.340% * 0.2600% (0.80 1.0 0.02 0.02) = 0.001% HA TRP 51 - HN THR 96 15.10 +/- 0.78 0.284% * 0.2509% (0.77 1.0 0.02 0.02) = 0.001% HA2 GLY 26 - HN THR 96 16.09 +/- 2.38 0.282% * 0.1786% (0.55 1.0 0.02 0.02) = 0.001% HA SER 88 - HN LEU 17 12.26 +/- 2.88 0.963% * 0.0320% (0.10 1.0 0.02 0.02) = 0.000% HA ALA 91 - HN LEU 17 13.25 +/- 2.34 0.763% * 0.0359% (0.11 1.0 0.02 0.02) = 0.000% HA SER 27 - HN LEU 17 12.11 +/- 1.89 0.639% * 0.0399% (0.12 1.0 0.02 0.02) = 0.000% HA LYS+ 60 - HN THR 96 23.00 +/- 1.12 0.081% * 0.2549% (0.79 1.0 0.02 0.02) = 0.000% HB THR 61 - HN THR 96 21.87 +/- 1.74 0.097% * 0.2082% (0.64 1.0 0.02 0.02) = 0.000% HA2 GLY 26 - HN LEU 17 12.37 +/- 2.77 0.733% * 0.0275% (0.08 1.0 0.02 0.02) = 0.000% HA THR 95 - HN LEU 17 10.71 +/- 1.34 1.062% * 0.0150% (0.05 1.0 0.02 1.46) = 0.000% HA PRO 112 - HN LEU 17 17.96 +/- 6.56 2.423% * 0.0062% (0.02 1.0 0.02 0.02) = 0.000% HA PRO 104 - HN THR 96 21.75 +/- 3.88 0.182% * 0.0723% (0.22 1.0 0.02 0.02) = 0.000% HA ALA 37 - HN LEU 17 15.80 +/- 1.71 0.316% * 0.0400% (0.12 1.0 0.02 0.02) = 0.000% HA ASN 57 - HN THR 96 21.56 +/- 2.07 0.106% * 0.1069% (0.33 1.0 0.02 0.02) = 0.000% HA PRO 112 - HN THR 96 21.76 +/- 5.77 0.174% * 0.0401% (0.12 1.0 0.02 0.02) = 0.000% HA LYS+ 60 - HN LEU 17 18.49 +/- 2.30 0.171% * 0.0392% (0.12 1.0 0.02 0.02) = 0.000% HA ASN 57 - HN LEU 17 16.13 +/- 3.23 0.373% * 0.0164% (0.05 1.0 0.02 0.02) = 0.000% HB THR 61 - HN LEU 17 18.31 +/- 2.22 0.176% * 0.0320% (0.10 1.0 0.02 0.02) = 0.000% HA PRO 104 - HN LEU 17 21.22 +/- 4.16 0.241% * 0.0111% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 1210 (8.76, 8.96, 124.78 ppm): 18 chemical-shift based assignments, quality = 0.503, support = 3.9, residual support = 51.8: * T HN PHE 34 - HN ILE 19 5.03 +/- 0.67 17.508% * 52.6509% (0.75 10.00 3.60 77.72) = 44.227% kept T HN THR 95 - HN ILE 19 4.55 +/- 0.74 26.308% * 21.6936% (0.31 10.00 4.34 44.17) = 27.382% kept T HN THR 95 - HN THR 96 4.40 +/- 0.28 26.728% * 21.1662% (0.30 10.00 4.11 19.45) = 27.142% kept T HN THR 95 - HN LEU 17 8.16 +/- 1.31 6.169% * 3.4353% (0.18 10.00 0.55 1.46) = 1.017% kept T HN PHE 34 - HN LEU 17 7.17 +/- 1.64 12.078% * 0.3055% (0.44 10.00 0.02 0.58) = 0.177% kept T HN PHE 34 - HN THR 96 10.81 +/- 1.20 1.947% * 0.5137% (0.73 10.00 0.02 0.02) = 0.048% HN SER 69 - HN THR 96 11.07 +/- 1.92 2.430% * 0.0128% (0.18 1.00 0.02 0.02) = 0.001% HN VAL 62 - HN ILE 19 16.60 +/- 1.96 0.577% * 0.0509% (0.73 1.00 0.02 0.02) = 0.001% HN VAL 62 - HN LEU 17 16.93 +/- 2.15 0.568% * 0.0295% (0.42 1.00 0.02 0.02) = 0.001% HN VAL 62 - HN THR 96 20.20 +/- 2.24 0.314% * 0.0497% (0.71 1.00 0.02 0.02) = 0.001% HN GLU- 56 - HN ILE 19 15.96 +/- 2.32 0.791% * 0.0132% (0.19 1.00 0.02 0.02) = 0.000% HN ILE 101 - HN THR 96 14.75 +/- 1.00 0.727% * 0.0143% (0.20 1.00 0.02 0.02) = 0.000% HN ILE 101 - HN ILE 19 15.17 +/- 1.08 0.678% * 0.0147% (0.21 1.00 0.02 0.02) = 0.000% HN SER 69 - HN ILE 19 14.82 +/- 1.26 0.696% * 0.0132% (0.19 1.00 0.02 0.02) = 0.000% HN GLU- 56 - HN LEU 17 14.47 +/- 2.21 1.050% * 0.0076% (0.11 1.00 0.02 0.02) = 0.000% HN ILE 101 - HN LEU 17 15.98 +/- 1.75 0.721% * 0.0085% (0.12 1.00 0.02 0.02) = 0.000% HN GLU- 56 - HN THR 96 20.53 +/- 2.31 0.297% * 0.0128% (0.18 1.00 0.02 0.02) = 0.000% HN SER 69 - HN LEU 17 17.76 +/- 1.62 0.413% * 0.0076% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.01 A, kept. Peak 1213 (1.70, 8.96, 124.78 ppm): 15 chemical-shift based assignments, quality = 0.381, support = 5.46, residual support = 82.4: * HG13 ILE 19 - HN ILE 19 3.64 +/- 0.68 26.991% * 58.8475% (0.49 6.28 122.93) = 56.621% kept HB2 GLN 16 - HN LEU 17 2.42 +/- 0.70 55.745% * 20.4505% (0.23 4.63 31.40) = 40.639% kept HB2 GLN 16 - HN ILE 19 5.96 +/- 0.60 5.358% * 7.5453% (0.40 0.99 1.27) = 1.441% kept HG13 ILE 19 - HN THR 96 8.05 +/- 1.25 3.022% * 10.9251% (0.48 1.20 1.58) = 1.177% kept HG13 ILE 19 - HN LEU 17 7.12 +/- 0.83 2.823% * 0.9540% (0.28 0.18 29.80) = 0.096% HB2 GLN 16 - HN THR 96 12.54 +/- 2.59 1.231% * 0.1487% (0.39 0.02 0.02) = 0.007% HG2 PRO 52 - HN ILE 19 12.38 +/- 1.33 0.476% * 0.2320% (0.60 0.02 0.02) = 0.004% HG2 PRO 52 - HN LEU 17 10.53 +/- 1.68 0.793% * 0.1346% (0.35 0.02 0.02) = 0.004% HD3 LYS+ 55 - HN ILE 19 13.97 +/- 2.21 0.516% * 0.1524% (0.40 0.02 0.02) = 0.003% HB3 LYS+ 81 - HN THR 96 10.77 +/- 2.14 1.388% * 0.0559% (0.15 0.02 0.02) = 0.003% HD3 LYS+ 55 - HN LEU 17 12.68 +/- 2.58 0.657% * 0.0884% (0.23 0.02 0.02) = 0.002% HG2 PRO 52 - HN THR 96 17.51 +/- 1.25 0.185% * 0.2263% (0.59 0.02 0.02) = 0.001% HD3 LYS+ 55 - HN THR 96 18.53 +/- 2.42 0.201% * 0.1487% (0.39 0.02 0.02) = 0.001% HB3 LYS+ 81 - HN ILE 19 13.23 +/- 1.27 0.421% * 0.0573% (0.15 0.02 0.02) = 0.001% HB3 LYS+ 81 - HN LEU 17 17.02 +/- 1.99 0.192% * 0.0333% (0.09 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 1215 (7.37, 6.64, 110.39 ppm): 1 chemical-shift based assignment, quality = 0.447, support = 1.79, residual support = 34.8: O T HE22 GLN 102 - HE21 GLN 102 1.73 +/- 0.00 100.000% *100.0000% (0.45 10.0 10.00 1.79 34.82) = 100.000% kept Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 1216 (2.16, 6.81, 111.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1217 (2.17, 7.31, 111.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1218 (2.21, 7.37, 110.39 ppm): 14 chemical-shift based assignments, quality = 0.284, support = 1.83, residual support = 32.7: O HG3 GLN 102 - HE22 GLN 102 3.34 +/- 0.27 52.995% * 86.9773% (0.27 10.0 1.85 34.82) = 93.682% kept HG2 PRO 112 - HE22 GLN 102 10.50 +/- 7.16 25.797% * 11.9889% (0.45 1.0 1.55 1.93) = 6.286% kept HA1 GLY 58 - HE22 GLN 102 10.84 +/- 3.16 3.923% * 0.1392% (0.40 1.0 0.02 0.02) = 0.011% HB VAL 99 - HE22 GLN 102 8.77 +/- 2.07 5.170% * 0.0346% (0.10 1.0 0.02 0.02) = 0.004% HG3 GLU- 109 - HE22 GLN 102 14.33 +/- 4.09 2.261% * 0.0755% (0.22 1.0 0.02 0.02) = 0.003% HB2 PRO 52 - HE22 GLN 102 14.85 +/- 3.11 2.010% * 0.0755% (0.22 1.0 0.02 0.02) = 0.003% HG3 MET 97 - HE22 GLN 102 14.40 +/- 2.72 1.068% * 0.1392% (0.40 1.0 0.02 0.02) = 0.003% HB3 PRO 104 - HE22 GLN 102 8.80 +/- 1.79 4.120% * 0.0307% (0.09 1.0 0.02 0.02) = 0.003% HB2 GLU- 50 - HE22 GLN 102 16.46 +/- 2.99 0.783% * 0.1243% (0.36 1.0 0.02 0.02) = 0.002% HG2 MET 126 - HE22 GLN 102 28.88 +/- 8.57 0.463% * 0.1066% (0.31 1.0 0.02 0.02) = 0.001% HG3 MET 126 - HE22 GLN 102 29.37 +/- 8.10 0.325% * 0.1498% (0.43 1.0 0.02 0.02) = 0.001% HG3 GLU- 18 - HE22 GLN 102 22.37 +/- 2.93 0.349% * 0.1127% (0.33 1.0 0.02 0.02) = 0.001% HB3 GLU- 45 - HE22 GLN 102 18.61 +/- 2.77 0.417% * 0.0239% (0.07 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HE22 GLN 102 20.51 +/- 2.89 0.321% * 0.0217% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 1219 (2.07, 7.37, 110.39 ppm): 13 chemical-shift based assignments, quality = 0.421, support = 3.24, residual support = 27.7: HB ILE 101 - HE22 GLN 102 5.84 +/- 1.95 31.562% * 69.8788% (0.45 3.77 35.27) = 77.349% kept HG2 PRO 112 - HE22 GLN 102 10.50 +/- 7.16 27.501% * 21.9788% (0.34 1.55 1.93) = 21.198% kept HD3 LYS+ 110 - HE22 GLN 102 14.41 +/- 6.19 6.595% * 2.7126% (0.31 0.21 0.02) = 0.627% kept HB2 LYS+ 110 - HE22 GLN 102 13.48 +/- 5.82 6.826% * 2.3952% (0.27 0.21 0.02) = 0.573% kept HG2 GLN 16 - HE22 GLN 102 19.40 +/- 4.75 10.262% * 0.3358% (0.40 0.02 0.02) = 0.121% kept HB VAL 62 - HE22 GLN 102 14.40 +/- 3.66 1.459% * 1.3845% (0.43 0.08 0.02) = 0.071% HB VAL 65 - HE22 GLN 102 10.66 +/- 4.57 12.613% * 0.0834% (0.10 0.02 0.97) = 0.037% HB3 LYS+ 120 - HE22 GLN 102 22.56 +/- 6.50 0.751% * 0.3671% (0.44 0.02 0.02) = 0.010% HB3 GLU- 75 - HE22 GLN 102 20.51 +/- 2.89 0.423% * 0.3480% (0.42 0.02 0.02) = 0.005% HB2 MET 118 - HE22 GLN 102 20.99 +/- 5.72 0.813% * 0.1405% (0.17 0.02 0.02) = 0.004% HB VAL 125 - HE22 GLN 102 25.22 +/- 7.82 0.407% * 0.1970% (0.24 0.02 0.02) = 0.003% HB2 GLU- 45 - HE22 GLN 102 18.45 +/- 2.85 0.542% * 0.1041% (0.13 0.02 0.02) = 0.002% HG3 PRO 86 - HE22 GLN 102 24.02 +/- 4.05 0.246% * 0.0741% (0.09 0.02 0.02) = 0.001% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 1220 (2.21, 6.64, 110.39 ppm): 14 chemical-shift based assignments, quality = 0.28, support = 1.83, residual support = 33.5: O HG3 GLN 102 - HE21 GLN 102 3.80 +/- 0.52 45.495% * 90.1342% (0.27 10.0 1.86 34.82) = 95.910% kept HG2 PRO 112 - HE21 GLN 102 10.83 +/- 6.87 19.557% * 8.8008% (0.45 1.0 1.10 1.93) = 4.026% kept HA1 GLY 58 - HE21 GLN 102 11.18 +/- 3.67 6.912% * 0.1434% (0.40 1.0 0.02 0.02) = 0.023% HB2 PRO 52 - HE21 GLN 102 15.01 +/- 3.42 7.168% * 0.0778% (0.22 1.0 0.02 0.02) = 0.013% HB VAL 99 - HE21 GLN 102 9.38 +/- 2.25 6.446% * 0.0356% (0.10 1.0 0.02 0.02) = 0.005% HB3 PRO 104 - HE21 GLN 102 9.09 +/- 1.83 7.197% * 0.0316% (0.09 1.0 0.02 0.02) = 0.005% HG3 MET 97 - HE21 GLN 102 14.93 +/- 2.79 1.243% * 0.1434% (0.40 1.0 0.02 0.02) = 0.004% HG3 GLU- 109 - HE21 GLN 102 14.67 +/- 3.84 1.931% * 0.0778% (0.22 1.0 0.02 0.02) = 0.004% HB2 GLU- 50 - HE21 GLN 102 16.79 +/- 3.49 1.091% * 0.1280% (0.36 1.0 0.02 0.02) = 0.003% HG2 MET 126 - HE21 GLN 102 28.72 +/- 8.80 0.995% * 0.1098% (0.31 1.0 0.02 0.02) = 0.003% HG3 MET 126 - HE21 GLN 102 29.22 +/- 8.36 0.659% * 0.1543% (0.43 1.0 0.02 0.02) = 0.002% HG3 GLU- 18 - HE21 GLN 102 22.73 +/- 2.87 0.265% * 0.1161% (0.33 1.0 0.02 0.02) = 0.001% HB3 GLU- 45 - HE21 GLN 102 19.01 +/- 3.22 0.634% * 0.0247% (0.07 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HE21 GLN 102 21.09 +/- 3.05 0.407% * 0.0224% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 1221 (2.07, 6.64, 110.39 ppm): 13 chemical-shift based assignments, quality = 0.425, support = 3.33, residual support = 29.8: HB ILE 101 - HE21 GLN 102 6.40 +/- 2.18 29.127% * 79.3963% (0.44 3.77 35.27) = 83.754% kept HG2 PRO 112 - HE21 GLN 102 10.83 +/- 6.87 24.587% * 17.7786% (0.34 1.10 1.93) = 15.831% kept HG2 GLN 16 - HE21 GLN 102 19.67 +/- 4.85 9.567% * 0.3812% (0.40 0.02 0.02) = 0.132% kept HD3 LYS+ 110 - HE21 GLN 102 14.60 +/- 6.05 8.833% * 0.2920% (0.31 0.02 0.02) = 0.093% HB2 LYS+ 110 - HE21 GLN 102 13.73 +/- 5.67 8.056% * 0.2578% (0.27 0.02 0.02) = 0.075% HB VAL 65 - HE21 GLN 102 11.25 +/- 4.78 13.439% * 0.0946% (0.10 0.02 0.97) = 0.046% HB VAL 62 - HE21 GLN 102 14.84 +/- 4.14 2.084% * 0.4021% (0.42 0.02 0.02) = 0.030% HB3 LYS+ 120 - HE21 GLN 102 22.62 +/- 6.38 0.975% * 0.4167% (0.44 0.02 0.02) = 0.015% HB2 MET 118 - HE21 GLN 102 20.99 +/- 5.90 1.136% * 0.1595% (0.17 0.02 0.02) = 0.007% HB VAL 125 - HE21 GLN 102 25.06 +/- 8.09 0.785% * 0.2236% (0.24 0.02 0.02) = 0.006% HB3 GLU- 75 - HE21 GLN 102 21.09 +/- 3.05 0.427% * 0.3951% (0.42 0.02 0.02) = 0.006% HB2 GLU- 45 - HE21 GLN 102 18.85 +/- 3.37 0.631% * 0.1182% (0.12 0.02 0.02) = 0.003% HG3 PRO 86 - HE21 GLN 102 24.25 +/- 4.19 0.352% * 0.0841% (0.09 0.02 0.02) = 0.001% Distance limit 4.72 A violated in 0 structures by 0.09 A, kept. Peak 1222 (1.11, 6.64, 110.39 ppm): 4 chemical-shift based assignments, quality = 0.343, support = 0.02, residual support = 0.02: QG2 THR 61 - HE21 GLN 102 13.03 +/- 3.39 34.485% * 35.1540% (0.43 0.02 0.02) = 46.259% kept HD3 LYS+ 111 - HE21 GLN 102 12.73 +/- 7.11 38.014% * 22.0937% (0.27 0.02 0.02) = 32.048% kept HG3 LYS+ 32 - HE21 GLN 102 19.55 +/- 3.97 16.412% * 17.7306% (0.22 0.02 0.02) = 11.104% kept QG2 THR 79 - HE21 GLN 102 20.71 +/- 2.17 11.090% * 25.0216% (0.31 0.02 0.02) = 10.588% kept Distance limit 5.18 A violated in 16 structures by 4.08 A, eliminated. Peak unassigned. Peak 1223 (1.12, 7.37, 110.39 ppm): 5 chemical-shift based assignments, quality = 0.399, support = 0.102, residual support = 0.02: HD3 LYS+ 111 - HE22 GLN 102 12.78 +/- 7.10 35.050% * 69.3566% (0.40 0.12 0.02) = 80.078% kept QG2 THR 61 - HE22 GLN 102 12.76 +/- 2.79 31.225% * 12.2245% (0.43 0.02 0.02) = 12.574% kept HG3 LYS+ 32 - HE22 GLN 102 19.24 +/- 3.90 14.081% * 10.1429% (0.36 0.02 0.02) = 4.705% kept QG2 THR 79 - HE22 GLN 102 20.33 +/- 2.15 8.996% * 4.7541% (0.17 0.02 0.02) = 1.409% kept QB ALA 33 - HE22 GLN 102 20.35 +/- 3.08 10.649% * 3.5219% (0.13 0.02 0.02) = 1.235% kept Distance limit 5.11 A violated in 14 structures by 3.83 A, kept. Not enough support, support cutoff is 0.27 Peak unassigned. Peak 1224 (7.05, 7.63, 110.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1225 (7.05, 7.05, 110.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1226 (7.63, 7.06, 110.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1227 (0.92, 7.05, 110.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1228 (0.92, 7.63, 110.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1229 (0.01, 8.96, 124.78 ppm): 3 chemical-shift based assignments, quality = 0.394, support = 5.95, residual support = 92.3: * QG2 ILE 19 - HN ILE 19 3.72 +/- 0.22 57.953% * 60.5517% (0.40 6.63 122.93) = 74.631% kept QG2 ILE 19 - HN THR 96 4.83 +/- 0.85 32.098% * 36.1368% (0.39 4.05 1.58) = 24.669% kept QG2 ILE 19 - HN LEU 17 6.86 +/- 0.67 9.949% * 3.3115% (0.23 0.62 29.80) = 0.701% kept Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 1231 (7.64, 6.87, 112.96 ppm): 4 chemical-shift based assignments, quality = 0.194, support = 0.02, residual support = 0.02: T HD21 ASN 89 - HD22 ASN 15 12.50 +/- 4.42 47.270% * 92.2440% (0.20 10.00 0.02 0.02) = 97.237% kept HD21 ASN 57 - HD22 ASN 15 21.72 +/- 3.22 13.675% * 4.5000% (0.10 1.00 0.02 0.02) = 1.372% kept HN ASP- 25 - HD22 ASN 15 17.44 +/- 2.49 22.498% * 1.4264% (0.03 1.00 0.02 0.02) = 0.716% kept HN TYR 83 - HD22 ASN 15 18.56 +/- 2.23 16.557% * 1.8296% (0.04 1.00 0.02 0.02) = 0.676% kept Distance limit 2.51 A violated in 20 structures by 8.77 A, eliminated. Peak unassigned. Peak 1232 (2.77, 6.87, 112.96 ppm): 1 chemical-shift based assignment, quality = 0.135, support = 0.169, residual support = 0.02: HB2 ASN 119 - HD22 ASN 15 25.50 +/-10.38 100.000% *100.0000% (0.13 0.17 0.02) = 100.000% kept Distance limit 4.03 A violated in 20 structures by 21.47 A, eliminated. Peak unassigned. Peak 1233 (0.83, 7.64, 112.96 ppm): 8 chemical-shift based assignments, quality = 0.494, support = 1.02, residual support = 6.43: * QD2 LEU 90 - HD21 ASN 89 4.24 +/- 1.31 59.296% * 82.4416% (0.49 1.04 6.57) = 97.874% kept QG1 VAL 94 - HD21 ASN 89 8.69 +/- 1.90 19.055% * 2.7145% (0.84 0.02 0.02) = 1.036% kept HG2 LYS+ 117 - HD21 ASN 89 26.50 +/-11.11 4.279% * 3.1364% (0.97 0.02 0.02) = 0.269% kept QG2 VAL 13 - HD21 ASN 89 13.11 +/- 3.30 4.406% * 2.4837% (0.76 0.02 0.02) = 0.219% kept QG1 VAL 13 - HD21 ASN 89 13.64 +/- 3.08 3.348% * 3.2211% (0.99 0.02 0.02) = 0.216% kept QD2 LEU 17 - HD21 ASN 89 12.46 +/- 2.58 5.461% * 1.9712% (0.61 0.02 0.02) = 0.216% kept QD1 ILE 29 - HD21 ASN 89 15.13 +/- 2.36 2.148% * 3.2211% (0.99 0.02 0.02) = 0.139% kept QD2 LEU 67 - HD21 ASN 89 16.50 +/- 2.66 2.006% * 0.8104% (0.25 0.02 0.02) = 0.033% Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 1234 (0.83, 6.87, 112.96 ppm): 8 chemical-shift based assignments, quality = 0.149, support = 0.794, residual support = 5.08: QG2 VAL 13 - HD22 ASN 15 6.32 +/- 1.47 26.786% * 57.5729% (0.14 0.98 5.42) = 72.544% kept QG1 VAL 13 - HD22 ASN 15 7.34 +/- 1.35 15.761% * 28.5522% (0.18 0.37 5.42) = 21.169% kept QD2 LEU 17 - HD22 ASN 15 9.46 +/- 1.67 10.224% * 8.4255% (0.11 0.18 0.02) = 4.052% kept QG1 VAL 94 - HD22 ASN 15 8.51 +/- 2.23 14.404% * 1.2903% (0.16 0.02 0.02) = 0.874% kept QD2 LEU 90 - HD22 ASN 15 9.54 +/- 4.79 24.542% * 0.7519% (0.09 0.02 0.02) = 0.868% kept QD1 ILE 29 - HD22 ASN 15 10.57 +/- 1.47 5.236% * 1.5311% (0.18 0.02 0.02) = 0.377% kept HG2 LYS+ 117 - HD22 ASN 15 24.08 +/- 8.92 1.139% * 1.4909% (0.18 0.02 0.02) = 0.080% QD2 LEU 67 - HD22 ASN 15 15.11 +/- 1.82 1.908% * 0.3852% (0.05 0.02 0.02) = 0.035% Reference assignment not found: QD2 LEU 90 - HD22 ASN 89 Distance limit 5.24 A violated in 0 structures by 0.10 A, kept. Peak 1235 (1.58, 8.60, 125.48 ppm): 12 chemical-shift based assignments, quality = 0.919, support = 5.65, residual support = 43.3: * HB ILE 19 - HN LYS+ 20 3.58 +/- 0.46 55.567% * 75.9916% (0.92 5.95 46.43) = 92.904% kept HG LEU 17 - HN LYS+ 20 6.25 +/- 1.17 14.039% * 22.7226% (0.90 1.83 1.80) = 7.019% kept HG12 ILE 29 - HN LYS+ 20 7.96 +/- 0.91 6.497% * 0.1347% (0.49 0.02 1.10) = 0.019% HG13 ILE 29 - HN LYS+ 20 7.65 +/- 1.04 7.860% * 0.0854% (0.31 0.02 1.10) = 0.015% HB3 LYS+ 32 - HN LYS+ 20 10.20 +/- 1.34 3.034% * 0.2010% (0.73 0.02 0.11) = 0.013% HD3 LYS+ 32 - HN LYS+ 20 9.96 +/- 1.80 4.773% * 0.0690% (0.25 0.02 0.11) = 0.007% QB ALA 42 - HN LYS+ 20 10.38 +/- 0.59 2.435% * 0.1347% (0.49 0.02 0.02) = 0.007% HB3 LEU 90 - HN LYS+ 20 11.99 +/- 2.70 2.062% * 0.1138% (0.41 0.02 0.02) = 0.005% HD3 LYS+ 81 - HN LYS+ 20 13.85 +/- 0.82 1.080% * 0.2115% (0.76 0.02 0.02) = 0.005% HD3 LYS+ 60 - HN LYS+ 20 19.41 +/- 1.65 0.464% * 0.2312% (0.83 0.02 0.02) = 0.002% QG2 THR 24 - HN LYS+ 20 12.84 +/- 0.56 1.338% * 0.0616% (0.22 0.02 0.02) = 0.002% HB3 PRO 52 - HN LYS+ 20 15.11 +/- 1.02 0.850% * 0.0427% (0.15 0.02 0.02) = 0.001% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 1236 (7.98, 7.90, 118.11 ppm): 3 chemical-shift based assignments, quality = 0.896, support = 6.1, residual support = 26.4: * T HN LEU 43 - HN LYS+ 44 2.81 +/- 0.08 98.975% * 99.9348% (0.90 10.00 6.10 26.37) = 100.000% kept HN LYS+ 72 - HN LYS+ 44 13.87 +/- 0.78 0.859% * 0.0200% (0.18 1.00 0.02 0.02) = 0.000% HN MET 126 - HN LYS+ 44 30.70 +/- 8.94 0.166% * 0.0452% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 1237 (4.15, 8.21, 118.42 ppm): 8 chemical-shift based assignments, quality = 0.989, support = 0.428, residual support = 0.811: HB3 SER 49 - HN GLU- 45 8.19 +/- 1.12 60.819% * 81.2685% (0.99 0.44 0.83) = 97.988% kept HA ARG+ 53 - HN GLU- 45 15.53 +/- 1.39 10.993% * 1.9607% (0.52 0.02 0.02) = 0.427% kept HA2 GLY 71 - HN GLU- 45 18.98 +/- 0.89 5.852% * 3.2326% (0.86 0.02 0.02) = 0.375% kept HA VAL 87 - HN GLU- 45 21.60 +/- 2.57 4.869% * 3.2326% (0.86 0.02 0.02) = 0.312% kept HB2 SER 88 - HN GLU- 45 22.53 +/- 3.05 4.109% * 3.6937% (0.99 0.02 0.02) = 0.301% kept HA LYS+ 110 - HN GLU- 45 21.43 +/- 4.03 5.025% * 2.9841% (0.80 0.02 0.02) = 0.297% kept HB THR 106 - HN GLU- 45 22.40 +/- 3.55 4.241% * 1.8140% (0.48 0.02 0.02) = 0.153% kept HA VAL 105 - HN GLU- 45 22.09 +/- 2.75 4.091% * 1.8140% (0.48 0.02 0.02) = 0.147% kept Distance limit 3.85 A violated in 20 structures by 4.24 A, eliminated. Peak unassigned. Peak 1238 (3.78, 8.16, 114.88 ppm): 2 chemical-shift based assignments, quality = 0.198, support = 3.22, residual support = 6.43: O HB3 SER 41 - HN SER 41 2.70 +/- 0.37 99.762% * 99.8279% (0.20 10.0 3.22 6.43) = 100.000% kept HD3 PRO 112 - HN SER 41 23.26 +/- 4.19 0.238% * 0.1721% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 1239 (7.32, 7.30, 114.60 ppm): 2 diagonal assignments: HN ILE 48 - HN ILE 48 (0.28) kept HZ2 TRP 51 - HZ2 TRP 51 (0.08) kept Reference assignment not found: HN VAL 47 - HN ILE 48 Peak 1240 (7.27, 7.32, 122.31 ppm): 1 chemical-shift based assignment, quality = 0.277, support = 6.81, residual support = 42.4: * T HN ILE 48 - HN VAL 47 2.83 +/- 0.11 100.000% *100.0000% (0.28 10.00 6.81 42.44) = 100.000% kept Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 1241 (3.08, 8.34, 118.74 ppm): 3 chemical-shift based assignments, quality = 0.562, support = 2.31, residual support = 6.71: * HA VAL 47 - HN GLU- 50 4.15 +/- 0.78 55.180% * 54.8194% (0.79 1.22 1.79) = 61.390% kept HB3 TRP 51 - HN GLU- 50 4.67 +/- 0.66 42.329% * 44.9304% (0.20 4.04 14.53) = 38.597% kept HB3 ASP- 25 - HN GLU- 50 12.82 +/- 1.70 2.491% * 0.2501% (0.22 0.02 0.02) = 0.013% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 1242 (8.23, 8.34, 118.74 ppm): 11 chemical-shift based assignments, quality = 0.988, support = 5.25, residual support = 26.5: * T HN SER 49 - HN GLU- 50 3.08 +/- 0.52 73.199% * 95.2094% (0.99 10.00 5.29 26.71) = 99.160% kept HN GLY 58 - HN GLU- 50 9.19 +/- 2.66 13.635% * 4.2868% (0.95 1.00 0.93 0.02) = 0.832% kept HN GLU- 45 - HN GLU- 50 8.77 +/- 0.93 3.371% * 0.0357% (0.37 1.00 0.02 0.02) = 0.002% HN ASP- 115 - HN GLU- 50 18.29 +/- 7.61 4.104% * 0.0265% (0.27 1.00 0.02 0.02) = 0.002% HN LEU 67 - HN GLU- 50 12.80 +/- 1.59 1.212% * 0.0854% (0.89 1.00 0.02 0.02) = 0.001% HN GLU- 12 - HN GLU- 50 14.03 +/- 2.91 1.199% * 0.0762% (0.79 1.00 0.02 0.02) = 0.001% HN ALA 11 - HN GLU- 50 15.49 +/- 3.24 1.011% * 0.0427% (0.44 1.00 0.02 0.02) = 0.001% HN VAL 94 - HN GLU- 50 16.20 +/- 2.07 0.623% * 0.0616% (0.64 1.00 0.02 0.02) = 0.001% HN LYS+ 81 - HN GLU- 50 17.58 +/- 1.45 0.447% * 0.0854% (0.89 1.00 0.02 0.02) = 0.001% HN VAL 105 - HN GLU- 50 19.03 +/- 2.84 0.619% * 0.0577% (0.60 1.00 0.02 0.02) = 0.001% HN THR 106 - HN GLU- 50 19.73 +/- 3.89 0.578% * 0.0325% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.02 A, kept. Peak 1243 (8.33, 8.23, 114.86 ppm): 7 chemical-shift based assignments, quality = 0.941, support = 5.29, residual support = 26.7: * T HN GLU- 50 - HN SER 49 3.08 +/- 0.52 89.408% * 99.6687% (0.94 10.00 5.29 26.71) = 99.991% kept HN GLY 114 - HN SER 49 17.41 +/- 7.15 5.956% * 0.0945% (0.89 1.00 0.02 0.02) = 0.006% HN VAL 99 - HN SER 49 13.45 +/- 1.19 1.706% * 0.0472% (0.45 1.00 0.02 0.02) = 0.001% HN ASN 76 - HN SER 49 17.62 +/- 1.11 0.571% * 0.0844% (0.80 1.00 0.02 0.02) = 0.001% HN GLU- 109 - HN SER 49 19.07 +/- 3.89 0.878% * 0.0472% (0.45 1.00 0.02 0.02) = 0.000% HN ALA 103 - HN SER 49 18.95 +/- 2.34 0.676% * 0.0395% (0.37 1.00 0.02 0.02) = 0.000% HN LYS+ 108 - HN SER 49 18.98 +/- 3.69 0.806% * 0.0185% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.03 A, kept. Peak 1244 (8.27, 8.45, 129.16 ppm): 7 chemical-shift based assignments, quality = 0.197, support = 2.72, residual support = 29.5: * HN LEU 67 - HN LEU 74 4.81 +/- 1.04 82.819% * 89.5724% (0.20 2.73 29.63) = 99.691% kept HN THR 106 - HN LEU 74 19.90 +/- 2.97 2.754% * 2.4096% (0.73 0.02 0.02) = 0.089% HN LYS+ 81 - HN LEU 74 12.10 +/- 0.68 8.117% * 0.6567% (0.20 0.02 0.02) = 0.072% HN ASN 89 - HN LEU 74 21.70 +/- 1.71 1.565% * 2.5360% (0.76 0.02 0.02) = 0.053% HN ASP- 28 - HN LEU 74 17.62 +/- 1.15 2.512% * 1.2454% (0.37 0.02 0.02) = 0.042% HN ASP- 115 - HN LEU 74 24.45 +/- 5.17 1.096% * 2.6572% (0.80 0.02 0.02) = 0.039% HN GLU- 12 - HN LEU 74 23.45 +/- 2.48 1.137% * 0.9226% (0.28 0.02 0.02) = 0.014% Distance limit 4.65 A violated in 2 structures by 0.39 A, kept. Peak 1245 (4.98, 8.80, 119.98 ppm): 4 chemical-shift based assignments, quality = 0.573, support = 3.98, residual support = 18.7: O HA ILE 68 - HN SER 69 2.19 +/- 0.02 66.987% * 37.6583% (0.45 10.0 4.03 14.79) = 57.966% kept * O HA SER 69 - HN SER 69 2.87 +/- 0.03 29.686% * 61.5386% (0.74 10.0 3.91 24.04) = 41.978% kept HA MET 97 - HN SER 69 6.92 +/- 1.58 3.230% * 0.7604% (0.54 1.0 0.34 0.02) = 0.056% HA PRO 31 - HN SER 69 19.73 +/- 1.51 0.097% * 0.0426% (0.51 1.0 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 1246 (4.96, 9.49, 134.56 ppm): 5 chemical-shift based assignments, quality = 0.202, support = 2.42, residual support = 4.6: * O HA SER 69 - HN ALA 70 2.24 +/- 0.03 79.777% * 93.0773% (0.20 10.0 2.44 4.63) = 99.300% kept HA MET 97 - HN ALA 70 5.54 +/- 2.21 14.219% * 1.9715% (0.69 1.0 0.12 0.02) = 0.375% kept HA HIS+ 98 - HN ALA 70 7.61 +/- 1.56 5.452% * 4.4361% (0.92 1.0 0.20 0.02) = 0.323% kept HA ILE 101 - HN ALA 70 14.12 +/- 1.38 0.356% * 0.3043% (0.65 1.0 0.02 0.02) = 0.001% HA ALA 33 - HN ALA 70 17.56 +/- 2.30 0.195% * 0.2109% (0.45 1.0 0.02 0.02) = 0.001% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 1247 (4.17, 8.80, 119.98 ppm): 7 chemical-shift based assignments, quality = 0.623, support = 5.71, residual support = 7.02: * HA VAL 73 - HN SER 69 3.34 +/- 1.12 79.710% * 98.2582% (0.62 5.71 7.02) = 99.912% kept HA VAL 105 - HN SER 69 19.54 +/- 3.07 6.126% * 0.3693% (0.67 0.02 0.02) = 0.029% HA VAL 65 - HN SER 69 11.46 +/- 0.55 6.784% * 0.3147% (0.57 0.02 0.02) = 0.027% HB THR 106 - HN SER 69 20.28 +/- 4.59 5.165% * 0.3693% (0.67 0.02 0.02) = 0.024% HB3 SER 49 - HN SER 69 18.71 +/- 1.08 0.988% * 0.3905% (0.71 0.02 0.02) = 0.005% HA VAL 87 - HN SER 69 20.31 +/- 1.72 0.645% * 0.2166% (0.39 0.02 0.02) = 0.002% HB2 SER 88 - HN SER 69 22.61 +/- 3.37 0.583% * 0.0815% (0.15 0.02 0.02) = 0.001% Distance limit 4.89 A violated in 2 structures by 0.17 A, kept. Peak 1248 (2.88, 8.87, 121.88 ppm): 3 chemical-shift based assignments, quality = 0.154, support = 4.81, residual support = 41.3: HB2 HIS+ 98 - HN ILE 68 4.45 +/- 0.92 92.873% * 98.1899% (0.15 4.81 41.29) = 99.928% kept HB3 ASN 57 - HN ILE 68 16.34 +/- 3.04 4.491% * 0.9933% (0.37 0.02 0.02) = 0.049% HE3 LYS+ 81 - HN ILE 68 16.72 +/- 1.86 2.635% * 0.8168% (0.31 0.02 0.02) = 0.024% Distance limit 5.20 A violated in 0 structures by 0.15 A, kept. Peak 1249 (4.92, 9.08, 129.85 ppm): 2 chemical-shift based assignments, quality = 0.279, support = 1.08, residual support = 7.86: * HA ILE 101 - HN LYS+ 66 8.51 +/- 3.38 81.833% * 97.1140% (0.28 1.09 7.91) = 99.345% kept HA ALA 33 - HN LYS+ 66 18.39 +/- 2.13 18.167% * 2.8860% (0.45 0.02 0.02) = 0.655% kept Distance limit 5.39 A violated in 13 structures by 3.06 A, kept. Peak 1250 (4.13, 8.37, 103.40 ppm): 8 chemical-shift based assignments, quality = 0.827, support = 3.12, residual support = 16.3: * O HA2 GLY 71 - HN GLY 71 2.80 +/- 0.19 45.903% * 87.1268% (0.94 10.0 3.16 16.21) = 85.832% kept O HA ALA 70 - HN GLY 71 2.68 +/- 0.42 52.956% * 12.4649% (0.13 10.0 2.84 16.65) = 14.166% kept HA LYS+ 110 - HN GLY 71 21.90 +/- 6.41 0.462% * 0.0903% (0.98 1.0 0.02 0.02) = 0.001% HB2 SER 88 - HN GLY 71 22.09 +/- 3.81 0.176% * 0.0704% (0.76 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN GLY 71 21.44 +/- 1.03 0.107% * 0.0896% (0.97 1.0 0.02 0.02) = 0.000% HA ARG+ 53 - HN GLY 71 22.69 +/- 2.12 0.096% * 0.0889% (0.96 1.0 0.02 0.02) = 0.000% HA VAL 87 - HN GLY 71 19.48 +/- 2.68 0.155% * 0.0346% (0.37 1.0 0.02 0.02) = 0.000% HA THR 46 - HN GLY 71 19.40 +/- 1.01 0.144% * 0.0346% (0.37 1.0 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 1251 (4.96, 7.96, 122.12 ppm): 5 chemical-shift based assignments, quality = 0.204, support = 2.25, residual support = 6.86: HA SER 69 - HN LYS+ 72 4.36 +/- 0.24 72.476% * 89.2864% (0.20 2.28 6.94) = 98.735% kept HA MET 97 - HN LYS+ 72 7.99 +/- 1.14 14.805% * 2.7204% (0.69 0.02 0.02) = 0.615% kept HA HIS+ 98 - HN LYS+ 72 9.05 +/- 1.11 9.758% * 3.6558% (0.92 0.02 0.02) = 0.544% kept HA ILE 101 - HN LYS+ 72 14.46 +/- 1.47 2.198% * 2.5619% (0.65 0.02 0.02) = 0.086% HA ALA 33 - HN LYS+ 72 20.39 +/- 1.43 0.763% * 1.7755% (0.45 0.02 0.02) = 0.021% Reference assignment not found: HA ILE 68 - HN LYS+ 72 Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 1254 (4.79, 9.28, 130.07 ppm): 4 chemical-shift based assignments, quality = 0.786, support = 7.51, residual support = 152.4: * O HA LEU 23 - HN LEU 23 2.89 +/- 0.06 97.058% * 99.8287% (0.79 10.0 7.51 152.45) = 99.998% kept HA ASN 15 - HN LEU 23 13.97 +/- 2.59 1.577% * 0.0773% (0.61 1.0 0.02 0.02) = 0.001% HA GLU- 18 - HN LEU 23 13.34 +/- 1.00 1.072% * 0.0491% (0.39 1.0 0.02 0.02) = 0.001% HB THR 39 - HN LEU 23 20.14 +/- 0.70 0.292% * 0.0449% (0.35 1.0 0.02 0.02) = 0.000% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 1255 (8.82, 8.96, 124.78 ppm): 9 chemical-shift based assignments, quality = 0.636, support = 1.89, residual support = 2.63: T HN LYS+ 32 - HN ILE 19 4.98 +/- 0.97 39.914% * 67.8241% (0.75 10.00 2.07 2.52) = 63.144% kept T HN LYS+ 32 - HN LEU 17 4.27 +/- 1.39 50.585% * 31.1861% (0.44 10.00 1.58 2.83) = 36.797% kept T HN LYS+ 32 - HN THR 96 11.71 +/- 1.87 3.344% * 0.6618% (0.73 10.00 0.02 0.02) = 0.052% HN ASN 57 - HN ILE 19 16.21 +/- 2.47 1.363% * 0.0674% (0.75 1.00 0.02 0.02) = 0.002% HN ASN 57 - HN LEU 17 14.93 +/- 2.53 1.796% * 0.0391% (0.43 1.00 0.02 0.02) = 0.002% HN LYS+ 60 - HN ILE 19 17.70 +/- 1.23 0.860% * 0.0610% (0.68 1.00 0.02 0.02) = 0.001% HN ASN 57 - HN THR 96 20.66 +/- 1.87 0.670% * 0.0657% (0.73 1.00 0.02 0.02) = 0.001% HN LYS+ 60 - HN THR 96 21.20 +/- 1.33 0.601% * 0.0595% (0.66 1.00 0.02 0.02) = 0.001% HN LYS+ 60 - HN LEU 17 17.35 +/- 1.88 0.867% * 0.0354% (0.39 1.00 0.02 0.02) = 0.001% Distance limit 4.11 A violated in 2 structures by 0.18 A, kept. Peak 1256 (8.76, 8.60, 125.48 ppm): 6 chemical-shift based assignments, quality = 0.42, support = 5.83, residual support = 11.5: * T HN THR 95 - HN LYS+ 20 3.45 +/- 0.65 84.135% * 84.6986% (0.41 10.00 5.90 11.71) = 98.420% kept HN PHE 34 - HN LYS+ 20 8.35 +/- 0.61 7.618% * 14.9425% (1.00 1.00 1.45 0.42) = 1.572% kept HN VAL 62 - HN LYS+ 20 17.06 +/- 1.90 0.993% * 0.1988% (0.96 1.00 0.02 0.02) = 0.003% HN SER 69 - HN LYS+ 20 11.54 +/- 1.40 3.559% * 0.0514% (0.25 1.00 0.02 0.02) = 0.003% HN ILE 101 - HN LYS+ 20 12.72 +/- 1.27 2.468% * 0.0573% (0.28 1.00 0.02 0.02) = 0.002% HN GLU- 56 - HN LYS+ 20 16.82 +/- 2.12 1.227% * 0.0514% (0.25 1.00 0.02 0.02) = 0.001% Distance limit 4.48 A violated in 0 structures by 0.01 A, kept. Peak 1257 (8.58, 8.78, 126.61 ppm): 4 chemical-shift based assignments, quality = 0.373, support = 5.9, residual support = 11.7: * T HN LYS+ 20 - HN THR 95 3.45 +/- 0.65 88.553% * 99.2303% (0.37 10.00 5.90 11.71) = 99.967% kept HN VAL 80 - HN THR 95 9.73 +/- 1.56 6.773% * 0.2552% (0.96 1.00 0.02 0.02) = 0.020% HN THR 39 - HN THR 95 11.69 +/- 1.75 3.600% * 0.2501% (0.94 1.00 0.02 0.02) = 0.010% HN VAL 73 - HN THR 95 16.76 +/- 1.72 1.074% * 0.2644% (1.00 1.00 0.02 0.02) = 0.003% Distance limit 4.67 A violated in 0 structures by 0.01 A, kept. Peak 1258 (4.94, 8.94, 125.29 ppm): 3 chemical-shift based assignments, quality = 0.765, support = 4.4, residual support = 15.5: * HA HIS+ 98 - HN ARG+ 22 3.08 +/- 1.58 70.096% * 48.8833% (0.69 4.75 17.30) = 69.891% kept HA ILE 101 - HN ARG+ 22 6.92 +/- 1.52 29.043% * 50.8172% (0.95 3.59 11.27) = 30.104% kept HA ALA 33 - HN ARG+ 22 13.96 +/- 0.97 0.860% * 0.2995% (1.00 0.02 0.02) = 0.005% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 1259 (4.38, 8.94, 125.29 ppm): 14 chemical-shift based assignments, quality = 0.776, support = 0.02, residual support = 0.02: HA SER 27 - HN ARG+ 22 7.41 +/- 1.32 25.597% * 10.7938% (0.97 0.02 0.02) = 36.953% kept HA TRP 51 - HN ARG+ 22 9.11 +/- 1.22 15.288% * 9.3421% (0.84 0.02 0.02) = 19.102% kept HA2 GLY 26 - HN ARG+ 22 9.49 +/- 1.45 13.864% * 5.4441% (0.49 0.02 0.02) = 10.095% kept HA THR 95 - HN ARG+ 22 10.57 +/- 0.80 9.039% * 6.3322% (0.57 0.02 0.02) = 7.655% kept HA PRO 104 - HN ARG+ 22 13.69 +/- 2.70 5.957% * 5.0144% (0.45 0.02 0.02) = 3.995% kept HA LYS+ 60 - HN ARG+ 22 16.04 +/- 1.55 2.838% * 9.7018% (0.87 0.02 0.02) = 3.683% kept HA ASN 57 - HN ARG+ 22 14.38 +/- 1.43 3.694% * 6.7837% (0.61 0.02 0.02) = 3.351% kept HA SER 88 - HN ARG+ 22 17.39 +/- 2.27 2.119% * 10.5801% (0.95 0.02 0.02) = 2.999% kept HA PRO 112 - HN ARG+ 22 15.56 +/- 4.91 6.624% * 3.1097% (0.28 0.02 0.02) = 2.755% kept HA ALA 91 - HN ARG+ 22 19.17 +/- 2.35 1.553% * 11.0855% (0.99 0.02 0.02) = 2.302% kept HB THR 61 - HN ARG+ 22 16.16 +/- 1.22 2.530% * 6.7837% (0.61 0.02 0.02) = 2.296% kept HA ALA 37 - HN ARG+ 22 19.74 +/- 1.18 1.382% * 10.5801% (0.95 0.02 0.02) = 1.956% kept HA PRO 116 - HN ARG+ 22 20.58 +/- 5.73 5.142% * 2.4901% (0.22 0.02 0.02) = 1.712% kept HA PRO 86 - HN ARG+ 22 13.96 +/- 2.10 4.371% * 1.9588% (0.18 0.02 0.02) = 1.145% kept Distance limit 4.20 A violated in 16 structures by 2.12 A, eliminated. Peak unassigned. Peak 1260 (7.58, 9.36, 115.05 ppm): 5 chemical-shift based assignments, quality = 0.244, support = 6.08, residual support = 23.4: T HN ASP- 25 - HN THR 24 2.46 +/- 0.18 97.926% * 98.8128% (0.24 10.00 6.08 23.36) = 99.995% kept HN VAL 65 - HN THR 24 13.11 +/- 2.19 0.874% * 0.2085% (0.52 1.00 0.02 0.02) = 0.002% HD22 ASN 119 - HN THR 24 22.53 +/- 7.40 0.735% * 0.2085% (0.52 1.00 0.02 0.02) = 0.002% HD21 ASN 15 - HN THR 24 18.26 +/- 2.90 0.346% * 0.3749% (0.93 1.00 0.02 0.02) = 0.001% HN LYS+ 78 - HN THR 24 23.73 +/- 1.06 0.118% * 0.3954% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 1261 (7.31, 8.96, 124.78 ppm): 21 chemical-shift based assignments, quality = 0.518, support = 4.92, residual support = 71.6: * QD PHE 34 - HN ILE 19 4.49 +/- 0.54 15.548% * 43.9482% (0.68 5.20 77.72) = 46.737% kept QE PHE 34 - HN ILE 19 4.19 +/- 0.36 17.902% * 25.1473% (0.34 5.95 77.72) = 30.793% kept HZ PHE 34 - HN ILE 19 4.93 +/- 0.57 11.813% * 17.9904% (0.34 4.26 77.72) = 14.536% kept HN ARG+ 84 - HN THR 96 5.24 +/- 1.88 15.997% * 5.3922% (0.71 0.61 0.02) = 5.900% kept QD PHE 34 - HN LEU 17 6.29 +/- 0.99 6.356% * 1.6933% (0.39 0.35 0.58) = 0.736% kept QE PHE 34 - HN LEU 17 5.31 +/- 0.72 9.426% * 0.8412% (0.20 0.34 0.58) = 0.542% kept HZ PHE 34 - HN LEU 17 5.85 +/- 1.21 8.253% * 0.6429% (0.20 0.26 0.58) = 0.363% kept HN VAL 47 - HN LEU 17 10.15 +/- 1.56 1.398% * 2.9243% (0.41 0.57 0.02) = 0.280% kept HN ARG+ 84 - HN ILE 19 9.80 +/- 1.54 2.015% * 0.1819% (0.73 0.02 0.02) = 0.025% HN VAL 47 - HN ILE 19 9.06 +/- 1.09 1.883% * 0.1783% (0.71 0.02 0.02) = 0.023% QD PHE 34 - HN THR 96 9.51 +/- 0.88 1.628% * 0.1650% (0.66 0.02 0.02) = 0.018% QE PHE 34 - HN THR 96 9.64 +/- 0.80 1.631% * 0.0825% (0.33 0.02 0.02) = 0.009% HN VAL 47 - HN THR 96 13.59 +/- 1.05 0.560% * 0.1740% (0.70 0.02 0.02) = 0.007% HN ILE 48 - HN ILE 19 11.08 +/- 1.15 1.007% * 0.0918% (0.37 0.02 0.02) = 0.006% HZ PHE 34 - HN THR 96 11.44 +/- 1.04 1.006% * 0.0825% (0.33 0.02 0.02) = 0.006% HN ARG+ 84 - HN LEU 17 13.58 +/- 2.08 0.714% * 0.1056% (0.42 0.02 6.28) = 0.005% HN ILE 48 - HN LEU 17 11.31 +/- 1.82 1.033% * 0.0532% (0.21 0.02 0.02) = 0.004% HZ2 TRP 51 - HN ILE 19 13.72 +/- 0.94 0.523% * 0.0845% (0.34 0.02 0.02) = 0.003% HN ILE 48 - HN THR 96 15.91 +/- 0.98 0.346% * 0.0895% (0.36 0.02 0.02) = 0.002% HZ2 TRP 51 - HN LEU 17 13.27 +/- 1.46 0.617% * 0.0490% (0.20 0.02 0.30) = 0.002% HZ2 TRP 51 - HN THR 96 16.33 +/- 1.26 0.345% * 0.0825% (0.33 0.02 0.02) = 0.002% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 1262 (9.29, 8.29, 117.49 ppm): 2 chemical-shift based assignments, quality = 0.711, support = 4.3, residual support = 25.3: HN ILE 29 - HN ASP- 28 4.43 +/- 0.10 53.883% * 77.7800% (0.65 5.11 30.78) = 80.353% kept HN LEU 23 - HN ASP- 28 4.82 +/- 0.89 46.117% * 22.2200% (0.98 0.96 2.69) = 19.647% kept Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 1263 (4.78, 7.61, 117.98 ppm): 2 chemical-shift based assignments, quality = 0.446, support = 4.13, residual support = 10.7: * HA LEU 23 - HN ASP- 25 3.88 +/- 0.59 97.938% * 98.9679% (0.45 4.13 10.74) = 99.978% kept HA ASN 15 - HN ASP- 25 15.43 +/- 2.42 2.062% * 1.0321% (0.96 0.02 0.02) = 0.022% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 1264 (4.06, 7.61, 117.98 ppm): 6 chemical-shift based assignments, quality = 0.153, support = 5.33, residual support = 23.4: * O HA THR 24 - HN ASP- 25 3.44 +/- 0.09 93.119% * 97.5870% (0.15 10.0 5.33 23.36) = 99.960% kept HA VAL 125 - HN ASP- 25 24.26 +/- 8.99 3.493% * 0.6269% (0.99 1.0 0.02 0.02) = 0.024% HB2 SER 49 - HN ASP- 25 15.99 +/- 1.58 1.049% * 0.6325% (1.00 1.0 0.02 0.02) = 0.007% HB3 SER 49 - HN ASP- 25 15.53 +/- 1.72 1.163% * 0.2862% (0.45 1.0 0.02 0.02) = 0.004% HB THR 38 - HN ASP- 25 20.74 +/- 1.26 0.440% * 0.5838% (0.92 1.0 0.02 0.02) = 0.003% HB3 SER 85 - HN ASP- 25 18.22 +/- 2.26 0.736% * 0.2836% (0.45 1.0 0.02 0.02) = 0.002% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 1265 (4.38, 8.02, 117.84 ppm): 14 chemical-shift based assignments, quality = 0.818, support = 2.41, residual support = 7.73: * O HA SER 27 - HN SER 27 2.51 +/- 0.25 56.520% * 66.1319% (0.94 10.0 2.34 7.79) = 74.747% kept O HA2 GLY 26 - HN SER 27 3.03 +/- 0.42 37.852% * 33.3549% (0.47 10.0 2.61 7.53) = 25.248% kept HA TRP 51 - HN SER 27 9.42 +/- 1.77 1.679% * 0.0572% (0.81 1.0 0.02 0.02) = 0.002% HA ASN 57 - HN SER 27 14.21 +/- 3.04 0.739% * 0.0416% (0.59 1.0 0.02 0.02) = 0.001% HA PRO 104 - HN SER 27 14.12 +/- 3.49 0.723% * 0.0307% (0.43 1.0 0.02 0.02) = 0.000% HA ALA 91 - HN SER 27 20.64 +/- 4.15 0.293% * 0.0679% (0.96 1.0 0.02 0.02) = 0.000% HA LYS+ 60 - HN SER 27 17.42 +/- 2.86 0.256% * 0.0594% (0.84 1.0 0.02 0.02) = 0.000% HA SER 88 - HN SER 27 18.78 +/- 3.78 0.205% * 0.0648% (0.92 1.0 0.02 0.02) = 0.000% HA PRO 112 - HN SER 27 15.96 +/- 5.29 0.603% * 0.0191% (0.27 1.0 0.02 0.02) = 0.000% HA THR 95 - HN SER 27 15.66 +/- 2.06 0.293% * 0.0388% (0.55 1.0 0.02 0.02) = 0.000% HB THR 61 - HN SER 27 19.30 +/- 2.40 0.155% * 0.0416% (0.59 1.0 0.02 0.02) = 0.000% HA PRO 116 - HN SER 27 21.30 +/- 5.66 0.308% * 0.0153% (0.22 1.0 0.02 0.02) = 0.000% HA PRO 86 - HN SER 27 16.84 +/- 4.03 0.316% * 0.0120% (0.17 1.0 0.02 0.02) = 0.000% HA ALA 37 - HN SER 27 25.09 +/- 1.29 0.058% * 0.0648% (0.92 1.0 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 1266 (8.94, 8.30, 121.53 ppm): 6 chemical-shift based assignments, quality = 0.798, support = 7.14, residual support = 41.6: * T HN ARG+ 22 - HN VAL 99 2.64 +/- 0.99 70.128% * 80.3853% (0.81 10.00 7.28 42.60) = 96.634% kept HN MET 97 - HN VAL 99 6.36 +/- 0.61 16.284% * 6.2274% (0.37 1.00 3.39 1.09) = 1.738% kept HN PHE 21 - HN VAL 99 6.48 +/- 0.61 7.475% * 12.3281% (0.82 1.00 3.03 23.14) = 1.580% kept HN THR 96 - HN VAL 99 10.41 +/- 0.53 2.733% * 0.9935% (0.82 1.00 0.24 0.02) = 0.047% HN LEU 17 - HN VAL 99 12.78 +/- 1.33 1.627% * 0.0531% (0.53 1.00 0.02 0.02) = 0.001% HN ILE 19 - HN VAL 99 11.33 +/- 0.75 1.753% * 0.0127% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 1267 (4.24, 8.48, 122.19 ppm): 16 chemical-shift based assignments, quality = 0.797, support = 0.262, residual support = 0.291: HA LYS+ 108 - HN LYS+ 113 11.19 +/- 2.61 8.771% * 42.7321% (0.88 0.37 0.46) = 44.411% kept HA PRO 59 - HN LYS+ 113 14.21 +/- 7.61 9.241% * 29.2504% (0.84 0.26 0.25) = 32.031% kept HA GLU- 109 - HN LYS+ 113 9.77 +/- 1.62 10.989% * 6.6076% (0.58 0.09 0.02) = 8.604% kept HA GLU- 56 - HN LYS+ 113 14.63 +/- 7.51 9.434% * 3.0292% (0.18 0.13 0.02) = 3.386% kept HA SER 49 - HN LYS+ 113 16.77 +/- 7.15 8.588% * 1.9570% (0.74 0.02 0.02) = 1.991% kept HA GLU- 54 - HN LYS+ 113 15.11 +/- 7.04 7.103% * 2.3222% (0.88 0.02 0.02) = 1.955% kept HA GLU- 10 - HN LYS+ 113 21.77 +/- 9.26 5.992% * 2.3222% (0.88 0.02 0.02) = 1.649% kept HA GLU- 107 - HN LYS+ 113 12.58 +/- 3.06 7.822% * 1.5156% (0.58 0.02 0.02) = 1.405% kept HA ASN 119 - HN LYS+ 113 13.73 +/- 3.61 7.219% * 1.5156% (0.58 0.02 0.02) = 1.296% kept HA ALA 11 - HN LYS+ 113 21.25 +/- 8.41 5.866% * 1.7905% (0.68 0.02 0.02) = 1.245% kept HA GLU- 64 - HN LYS+ 113 16.50 +/- 7.69 8.383% * 0.7231% (0.28 0.02 0.02) = 0.718% kept HB3 SER 49 - HN LYS+ 113 17.70 +/- 7.07 3.869% * 0.9255% (0.35 0.02 0.02) = 0.424% kept HA GLU- 12 - HN LYS+ 113 21.25 +/- 8.27 4.207% * 0.7992% (0.30 0.02 0.02) = 0.398% kept HA ALA 42 - HN LYS+ 113 21.53 +/- 6.00 1.274% * 2.1012% (0.80 0.02 0.02) = 0.317% kept HA ASN 76 - HN LYS+ 113 25.24 +/- 5.46 0.531% * 1.6094% (0.61 0.02 0.02) = 0.101% kept HA GLU- 75 - HN LYS+ 113 24.91 +/- 5.51 0.711% * 0.7992% (0.30 0.02 0.02) = 0.067% Distance limit 4.12 A violated in 9 structures by 1.70 A, kept. Not enough support, support cutoff is 0.27 Peak unassigned. Peak 1268 (2.75, 8.24, 106.55 ppm): 2 chemical-shift based assignments, quality = 0.459, support = 0.02, residual support = 0.02: HB3 PHE 21 - HN GLY 58 10.36 +/- 0.91 67.431% * 35.9956% (0.34 0.02 0.02) = 53.798% kept HB3 ASP- 115 - HN GLY 58 17.72 +/- 7.40 32.569% * 64.0044% (0.60 0.02 0.02) = 46.202% kept Distance limit 3.87 A violated in 20 structures by 6.07 A, eliminated. Peak unassigned. Peak 1269 (4.17, 8.46, 124.23 ppm): 21 chemical-shift based assignments, quality = 0.799, support = 2.17, residual support = 7.4: HB THR 106 - HN GLU- 107 4.01 +/- 0.42 36.782% * 67.0005% (0.80 2.37 8.61) = 85.682% kept HA VAL 105 - HN GLU- 107 5.76 +/- 0.31 13.917% * 29.2290% (0.80 1.03 0.14) = 14.142% kept HA VAL 87 - HN GLU- 10 12.87 +/- 6.30 9.536% * 0.0824% (0.12 0.02 0.02) = 0.027% HB3 SER 49 - HN GLU- 18 10.77 +/- 3.42 3.783% * 0.1480% (0.21 0.02 0.02) = 0.019% HB THR 106 - HN GLU- 10 22.96 +/- 8.51 3.253% * 0.1469% (0.21 0.02 0.02) = 0.017% HA VAL 65 - HN GLU- 107 15.93 +/- 3.79 0.870% * 0.5227% (0.74 0.02 0.02) = 0.016% HB2 SER 88 - HN GLU- 10 12.13 +/- 7.99 14.278% * 0.0297% (0.04 0.02 0.02) = 0.015% HA VAL 105 - HN GLU- 10 23.64 +/- 8.01 2.657% * 0.1469% (0.21 0.02 0.02) = 0.014% HA VAL 87 - HN GLU- 18 10.64 +/- 3.19 4.824% * 0.0763% (0.11 0.02 0.02) = 0.013% HA VAL 87 - HN GLU- 107 23.79 +/- 7.79 0.976% * 0.3177% (0.45 0.02 0.02) = 0.011% HB3 SER 49 - HN GLU- 107 20.36 +/- 3.76 0.429% * 0.6159% (0.87 0.02 0.02) = 0.009% HA VAL 73 - HN GLU- 107 19.28 +/- 3.61 0.444% * 0.5662% (0.80 0.02 0.02) = 0.009% HB2 SER 88 - HN GLU- 107 25.22 +/- 7.92 1.728% * 0.1143% (0.16 0.02 0.02) = 0.007% HB3 SER 49 - HN GLU- 10 18.76 +/- 3.85 0.677% * 0.1598% (0.23 0.02 0.02) = 0.004% HB THR 106 - HN GLU- 18 22.77 +/- 6.14 0.730% * 0.1360% (0.19 0.02 0.02) = 0.003% HB2 SER 88 - HN GLU- 18 11.41 +/- 2.91 3.021% * 0.0275% (0.04 0.02 0.02) = 0.003% HA VAL 65 - HN GLU- 18 17.32 +/- 2.23 0.574% * 0.1256% (0.18 0.02 0.02) = 0.003% HA VAL 105 - HN GLU- 18 23.32 +/- 4.78 0.463% * 0.1360% (0.19 0.02 0.02) = 0.002% HA VAL 65 - HN GLU- 10 23.31 +/- 4.96 0.433% * 0.1356% (0.19 0.02 0.02) = 0.002% HA VAL 73 - HN GLU- 18 18.28 +/- 1.27 0.419% * 0.1360% (0.19 0.02 0.02) = 0.002% HA VAL 73 - HN GLU- 10 24.96 +/- 3.24 0.207% * 0.1469% (0.21 0.02 0.02) = 0.001% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 1270 (2.21, 8.49, 124.44 ppm): 42 chemical-shift based assignments, quality = 0.579, support = 6.07, residual support = 80.1: * HG3 GLU- 18 - HN GLU- 18 3.51 +/- 0.66 35.530% * 85.4247% (0.58 6.14 81.11) = 98.782% kept HG2 PRO 112 - HN GLU- 107 10.08 +/- 2.98 4.519% * 2.0276% (0.18 0.47 0.02) = 0.298% kept HG3 GLU- 109 - HN GLU- 107 6.50 +/- 1.98 13.817% * 0.6229% (0.09 0.30 0.02) = 0.280% kept HG3 MET 97 - HN GLU- 18 10.52 +/- 1.34 1.925% * 4.0678% (0.72 0.24 0.02) = 0.255% kept HG2 PRO 112 - HN GLU- 10 21.31 +/- 9.06 2.726% * 1.7035% (0.87 0.08 0.02) = 0.151% kept HB2 GLU- 50 - HN GLU- 18 8.30 +/- 3.23 7.477% * 0.3069% (0.64 0.02 0.02) = 0.075% HG3 GLU- 18 - HN GLU- 10 12.71 +/- 3.91 3.339% * 0.3023% (0.63 0.02 0.02) = 0.033% HB2 PRO 52 - HN GLU- 10 15.79 +/- 4.72 3.716% * 0.2026% (0.42 0.02 0.02) = 0.025% HG2 PRO 112 - HN GLU- 18 18.95 +/- 7.28 0.925% * 0.3826% (0.80 0.02 0.02) = 0.012% HG3 GLU- 109 - HN GLU- 18 21.21 +/- 7.06 1.274% * 0.1866% (0.39 0.02 0.02) = 0.008% HB2 PRO 52 - HN GLU- 107 15.78 +/- 4.67 5.503% * 0.0418% (0.09 0.02 0.02) = 0.007% HB2 GLU- 50 - HN GLU- 10 16.12 +/- 3.52 0.669% * 0.3333% (0.70 0.02 0.02) = 0.007% HG3 MET 126 - HN GLU- 10 31.64 +/-12.17 0.440% * 0.4017% (0.84 0.02 0.02) = 0.006% HA1 GLY 58 - HN GLU- 10 20.85 +/- 5.09 0.440% * 0.3733% (0.78 0.02 0.02) = 0.005% HG3 MET 97 - HN GLU- 10 17.32 +/- 2.90 0.411% * 0.3733% (0.78 0.02 0.02) = 0.005% HG3 GLN 102 - HN GLU- 10 23.70 +/- 6.77 0.600% * 0.2525% (0.53 0.02 0.02) = 0.005% HB2 PRO 52 - HN GLU- 18 13.69 +/- 1.48 0.758% * 0.1866% (0.39 0.02 0.02) = 0.005% HG2 MET 126 - HN GLU- 10 31.61 +/-12.01 0.490% * 0.2859% (0.60 0.02 0.02) = 0.005% HA1 GLY 58 - HN GLU- 18 17.29 +/- 1.36 0.385% * 0.3437% (0.72 0.02 0.02) = 0.004% HG3 GLU- 109 - HN GLU- 10 21.29 +/- 8.61 0.632% * 0.2026% (0.42 0.02 0.02) = 0.004% HG3 GLN 102 - HN GLU- 107 11.82 +/- 2.65 1.968% * 0.0521% (0.11 0.02 0.02) = 0.003% HA1 GLY 58 - HN GLU- 107 14.27 +/- 3.91 1.147% * 0.0770% (0.16 0.02 0.02) = 0.003% HB VAL 99 - HN GLU- 18 13.50 +/- 1.07 0.890% * 0.0853% (0.18 0.02 0.02) = 0.002% HB3 PRO 104 - HN GLU- 10 24.55 +/- 8.86 0.841% * 0.0824% (0.17 0.02 0.02) = 0.002% HB3 GLU- 45 - HN GLU- 18 13.48 +/- 2.33 1.125% * 0.0591% (0.12 0.02 0.02) = 0.002% HG3 MET 126 - HN GLU- 18 30.74 +/-10.19 0.177% * 0.3699% (0.77 0.02 0.02) = 0.002% HG3 MET 97 - HN GLU- 107 17.07 +/- 5.26 0.721% * 0.0770% (0.16 0.02 0.02) = 0.002% HG3 GLN 102 - HN GLU- 18 21.52 +/- 2.71 0.223% * 0.2325% (0.49 0.02 0.02) = 0.002% HG2 MET 126 - HN GLU- 18 30.58 +/-10.22 0.195% * 0.2633% (0.55 0.02 0.02) = 0.002% HB3 PRO 104 - HN GLU- 107 8.71 +/- 1.15 2.507% * 0.0170% (0.04 0.02 0.02) = 0.001% HB VAL 99 - HN GLU- 10 18.24 +/- 4.22 0.459% * 0.0927% (0.19 0.02 0.02) = 0.001% HB VAL 99 - HN GLU- 107 13.08 +/- 3.30 1.679% * 0.0191% (0.04 0.02 0.02) = 0.001% HB3 GLU- 75 - HN GLU- 18 18.41 +/- 1.89 0.521% * 0.0537% (0.11 0.02 0.02) = 0.001% HB2 GLU- 50 - HN GLU- 107 18.41 +/- 3.99 0.381% * 0.0688% (0.14 0.02 0.02) = 0.001% HG3 GLU- 18 - HN GLU- 107 22.65 +/- 6.26 0.328% * 0.0624% (0.13 0.02 0.02) = 0.001% HG3 MET 126 - HN GLU- 107 27.52 +/- 7.48 0.211% * 0.0829% (0.17 0.02 0.02) = 0.001% HG2 MET 126 - HN GLU- 107 27.13 +/- 7.66 0.280% * 0.0590% (0.12 0.02 0.02) = 0.001% HB3 GLU- 45 - HN GLU- 10 23.07 +/- 2.90 0.175% * 0.0642% (0.13 0.02 0.02) = 0.000% HB3 PRO 104 - HN GLU- 18 23.90 +/- 4.73 0.146% * 0.0759% (0.16 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLU- 10 26.55 +/- 2.89 0.131% * 0.0583% (0.12 0.02 0.02) = 0.000% HB3 GLU- 45 - HN GLU- 107 22.54 +/- 2.57 0.159% * 0.0132% (0.03 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLU- 107 24.73 +/- 3.80 0.161% * 0.0120% (0.03 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 1271 (1.75, 8.34, 118.74 ppm): 8 chemical-shift based assignments, quality = 0.875, support = 1.93, residual support = 1.03: HB ILE 48 - HN GLU- 50 5.37 +/- 0.68 32.926% * 40.1462% (0.80 2.56 1.27) = 51.649% kept HB2 LEU 17 - HN GLU- 50 6.88 +/- 3.21 31.490% * 23.2246% (0.99 1.20 0.97) = 28.576% kept HD3 PRO 59 - HN GLU- 50 9.54 +/- 2.55 14.189% * 28.7860% (0.92 1.59 0.60) = 15.959% kept HB2 LYS+ 117 - HN GLU- 50 18.19 +/- 8.33 13.398% * 7.1544% (0.94 0.39 0.02) = 3.745% kept HB3 LEU 23 - HN GLU- 50 10.82 +/- 1.05 3.633% * 0.3614% (0.92 0.02 0.17) = 0.051% HB3 GLU- 18 - HN GLU- 50 12.31 +/- 2.11 2.625% * 0.1208% (0.31 0.02 0.02) = 0.012% HB2 ARG+ 84 - HN GLU- 50 16.79 +/- 2.18 0.989% * 0.0976% (0.25 0.02 0.02) = 0.004% HG2 ARG+ 84 - HN GLU- 50 18.07 +/- 1.97 0.749% * 0.1089% (0.28 0.02 0.02) = 0.003% Distance limit 3.93 A violated in 0 structures by 0.42 A, kept. Peak 1272 (4.19, 8.34, 118.74 ppm): 7 chemical-shift based assignments, quality = 0.792, support = 5.16, residual support = 26.7: HB3 SER 49 - HN GLU- 50 2.99 +/- 1.01 91.654% * 98.7675% (0.79 5.16 26.71) = 99.978% kept HA VAL 65 - HN GLU- 50 11.55 +/- 2.02 3.649% * 0.3469% (0.72 0.02 0.02) = 0.014% HA VAL 73 - HN GLU- 50 17.46 +/- 1.26 0.791% * 0.3090% (0.64 0.02 0.02) = 0.003% HA ASP- 82 - HN GLU- 50 20.39 +/- 1.47 0.466% * 0.3281% (0.68 0.02 0.02) = 0.002% HA GLU- 12 - HN GLU- 50 14.99 +/- 2.65 1.127% * 0.1191% (0.25 0.02 0.02) = 0.001% HB THR 106 - HN GLU- 50 19.74 +/- 4.62 1.548% * 0.0647% (0.13 0.02 0.02) = 0.001% HA VAL 105 - HN GLU- 50 19.85 +/- 3.46 0.766% * 0.0647% (0.13 0.02 0.02) = 0.001% Reference assignment not found: HA SER 49 - HN GLU- 50 Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 1273 (4.56, 7.59, 122.90 ppm): 4 chemical-shift based assignments, quality = 0.621, support = 4.72, residual support = 48.1: * O HA LYS+ 78 - HN LYS+ 78 2.79 +/- 0.11 97.793% * 99.8018% (0.62 10.0 4.72 48.06) = 99.999% kept HA LYS+ 72 - HN LYS+ 78 11.07 +/- 0.90 1.750% * 0.0323% (0.20 1.0 0.02 0.02) = 0.001% HA LEU 17 - HN LYS+ 78 19.17 +/- 1.50 0.331% * 0.1163% (0.72 1.0 0.02 0.02) = 0.000% HA ALA 103 - HN LYS+ 78 26.22 +/- 1.71 0.126% * 0.0496% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 1274 (5.37, 9.03, 108.30 ppm): 1 chemical-shift based assignment, quality = 0.99, support = 4.5, residual support = 31.5: * O HA THR 79 - HN THR 79 2.93 +/- 0.01 100.000% *100.0000% (0.99 10.0 4.50 31.48) = 100.000% kept Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 1275 (4.51, 9.03, 108.30 ppm): 6 chemical-shift based assignments, quality = 0.762, support = 4.2, residual support = 31.3: * O HB THR 79 - HN THR 79 2.98 +/- 0.19 89.816% * 94.9423% (0.76 10.0 4.21 31.48) = 99.541% kept HA SER 77 - HN THR 79 6.66 +/- 0.23 8.291% * 4.7245% (0.41 1.0 1.85 0.02) = 0.457% kept HB THR 46 - HN THR 79 13.67 +/- 1.15 1.061% * 0.1199% (0.96 1.0 0.02 0.02) = 0.001% HA CYS 123 - HN THR 79 32.25 +/-11.51 0.527% * 0.0511% (0.41 1.0 0.02 0.02) = 0.000% HA LYS+ 55 - HN THR 79 25.42 +/- 2.88 0.172% * 0.1199% (0.96 1.0 0.02 0.02) = 0.000% HA ALA 103 - HN THR 79 26.98 +/- 1.54 0.133% * 0.0424% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 1276 (2.62, 9.03, 108.30 ppm): 6 chemical-shift based assignments, quality = 0.278, support = 4.07, residual support = 20.4: * HB3 ASP- 82 - HN THR 79 2.74 +/- 0.75 95.760% * 80.3625% (0.28 4.08 20.43) = 99.673% kept HB2 PHE 34 - HN THR 79 12.14 +/- 1.42 1.461% * 16.1321% (0.49 0.47 0.02) = 0.305% kept HE3 LYS+ 20 - HN THR 79 16.71 +/- 1.40 0.604% * 1.3066% (0.92 0.02 0.02) = 0.010% HB3 ASP- 36 - HN THR 79 12.00 +/- 2.12 1.635% * 0.2801% (0.20 0.02 0.02) = 0.006% HB2 ASP- 25 - HN THR 79 25.31 +/- 1.76 0.204% * 1.3874% (0.98 0.02 0.02) = 0.004% HG2 MET 118 - HN THR 79 31.46 +/- 8.73 0.336% * 0.5312% (0.37 0.02 0.02) = 0.002% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 1277 (3.70, 7.53, 115.71 ppm): 3 chemical-shift based assignments, quality = 0.96, support = 4.48, residual support = 28.8: O HA LYS+ 81 - HN ASP- 82 3.52 +/- 0.05 88.836% * 97.7225% (0.96 10.0 4.49 28.91) = 99.736% kept HB3 SER 69 - HN ASP- 82 8.15 +/- 2.17 10.541% * 2.1780% (0.78 1.0 0.55 0.02) = 0.264% kept HB2 TRP 51 - HN ASP- 82 18.70 +/- 1.19 0.623% * 0.0995% (0.98 1.0 0.02 0.02) = 0.001% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 1279 (3.42, 7.53, 115.71 ppm): 2 chemical-shift based assignments, quality = 0.489, support = 0.02, residual support = 0.02: HA ILE 48 - HN ASP- 82 19.15 +/- 0.74 48.463% * 68.5680% (0.59 0.02 0.02) = 67.228% kept HA VAL 62 - HN ASP- 82 18.89 +/- 2.17 51.537% * 31.4320% (0.27 0.02 0.02) = 32.772% kept Distance limit 5.20 A violated in 20 structures by 11.60 A, eliminated. Peak unassigned. Peak 1280 (1.31, 7.53, 115.71 ppm): 6 chemical-shift based assignments, quality = 0.194, support = 4.76, residual support = 28.9: HG2 LYS+ 81 - HN ASP- 82 3.54 +/- 1.08 90.705% * 93.8175% (0.19 4.77 28.91) = 99.852% kept QG2 THR 46 - HN ASP- 82 10.69 +/- 0.86 5.369% * 1.5926% (0.78 0.02 0.02) = 0.100% kept HB2 ARG+ 22 - HN ASP- 82 16.66 +/- 1.84 1.508% * 0.8917% (0.44 0.02 0.02) = 0.016% QB ALA 103 - HN ASP- 82 21.94 +/- 1.49 0.697% * 1.8360% (0.90 0.02 0.02) = 0.015% HB2 LYS+ 55 - HN ASP- 82 23.49 +/- 2.57 0.633% * 1.3662% (0.67 0.02 0.02) = 0.010% HG13 ILE 101 - HN ASP- 82 19.29 +/- 1.92 1.087% * 0.4959% (0.24 0.02 0.02) = 0.006% Reference assignment not found: HG3 LYS+ 81 - HN ASP- 82 Distance limit 4.99 A violated in 0 structures by 0.01 A, kept. Peak 1281 (0.89, 7.59, 122.90 ppm): 9 chemical-shift based assignments, quality = 0.867, support = 1.1, residual support = 2.13: * QG2 VAL 40 - HN LYS+ 78 4.10 +/- 0.54 62.510% * 72.0696% (0.87 1.14 2.23) = 95.312% kept QG1 VAL 80 - HN LYS+ 78 8.02 +/- 0.67 9.670% * 16.8622% (0.89 0.26 0.02) = 3.450% kept QG2 VAL 80 - HN LYS+ 78 8.69 +/- 0.26 7.153% * 5.3620% (0.18 0.41 0.02) = 0.811% kept QD1 LEU 67 - HN LYS+ 78 8.98 +/- 2.00 8.365% * 1.1127% (0.77 0.02 0.02) = 0.197% kept QG2 VAL 125 - HN LYS+ 78 28.50 +/-10.39 7.626% * 0.9151% (0.63 0.02 0.02) = 0.148% kept QG1 VAL 47 - HN LYS+ 78 13.92 +/- 0.99 1.762% * 1.1947% (0.83 0.02 0.02) = 0.045% QG2 VAL 87 - HN LYS+ 78 18.55 +/- 1.34 0.784% * 1.2601% (0.87 0.02 0.02) = 0.021% HG3 LYS+ 117 - HN LYS+ 78 28.48 +/- 7.82 0.460% * 1.0181% (0.71 0.02 0.02) = 0.010% QG2 ILE 100 - HN LYS+ 78 14.83 +/- 1.87 1.670% * 0.2055% (0.14 0.02 0.02) = 0.007% Distance limit 4.59 A violated in 0 structures by 0.03 A, kept. Peak 1282 (0.90, 9.03, 108.30 ppm): 10 chemical-shift based assignments, quality = 0.84, support = 2.0, residual support = 20.3: QG2 VAL 40 - HN THR 79 4.49 +/- 0.64 41.570% * 30.3412% (0.99 1.35 11.99) = 46.026% kept QG1 VAL 80 - HN THR 79 5.69 +/- 0.26 21.408% * 48.7506% (0.90 2.40 27.39) = 38.083% kept QG2 VAL 80 - HN THR 79 5.49 +/- 0.19 22.920% * 18.7918% (0.28 2.98 27.39) = 15.717% kept QD1 LEU 67 - HN THR 79 9.49 +/- 1.75 5.383% * 0.4188% (0.92 0.02 0.02) = 0.082% QG2 VAL 125 - HN THR 79 27.53 +/-10.96 3.671% * 0.2568% (0.57 0.02 0.02) = 0.034% QG1 VAL 47 - HN THR 79 13.70 +/- 0.91 1.466% * 0.4378% (0.96 0.02 0.02) = 0.023% QG2 VAL 87 - HN THR 79 15.66 +/- 1.31 1.030% * 0.4497% (0.99 0.02 0.02) = 0.017% HG3 LYS+ 117 - HN THR 79 27.52 +/- 9.11 0.833% * 0.3935% (0.87 0.02 0.02) = 0.012% HG12 ILE 68 - HN THR 79 14.29 +/- 0.63 1.330% * 0.0700% (0.15 0.02 0.02) = 0.003% HG3 LYS+ 110 - HN THR 79 28.03 +/- 7.38 0.390% * 0.0898% (0.20 0.02 0.02) = 0.001% Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 1283 (1.75, 8.96, 124.53 ppm): 27 chemical-shift based assignments, quality = 0.919, support = 4.98, residual support = 104.9: * O HB2 LEU 17 - HN LEU 17 3.46 +/- 0.37 27.399% * 83.4398% (1.00 10.0 4.86 113.82) = 88.833% kept HB2 LEU 17 - HN ILE 19 3.75 +/- 0.58 24.033% * 8.9202% (0.36 1.0 5.96 29.80) = 8.330% kept HB3 GLU- 18 - HN ILE 19 4.11 +/- 0.54 17.009% * 3.4082% (0.12 1.0 6.66 43.01) = 2.253% kept HB3 GLU- 18 - HN LEU 17 6.58 +/- 0.42 3.993% * 3.6574% (0.34 1.0 2.56 62.49) = 0.567% kept HB3 LEU 23 - HN LEU 17 11.16 +/- 1.73 0.997% * 0.0750% (0.90 1.0 0.02 0.02) = 0.003% HB2 ARG+ 84 - HN LEU 17 12.05 +/- 2.60 1.865% * 0.0233% (0.28 1.0 0.02 6.28) = 0.002% HB ILE 48 - HN LEU 17 12.89 +/- 2.07 0.656% * 0.0639% (0.76 1.0 0.02 0.02) = 0.002% HB2 LYS+ 117 - HN LEU 17 19.73 +/- 7.96 0.453% * 0.0772% (0.92 1.0 0.02 0.02) = 0.001% HB2 ARG+ 84 - HN THR 96 6.44 +/- 2.08 6.992% * 0.0044% (0.05 1.0 0.02 0.02) = 0.001% HB2 ARG+ 84 - HN ILE 19 8.43 +/- 1.95 3.352% * 0.0083% (0.10 1.0 0.02 0.02) = 0.001% HD3 PRO 59 - HN LEU 17 15.28 +/- 1.39 0.336% * 0.0791% (0.94 1.0 0.02 0.02) = 0.001% HG2 ARG+ 84 - HN THR 96 7.10 +/- 2.05 4.540% * 0.0049% (0.06 1.0 0.02 0.02) = 0.001% HG2 ARG+ 84 - HN LEU 17 13.77 +/- 2.30 0.844% * 0.0258% (0.31 1.0 0.02 6.28) = 0.001% HB3 LEU 23 - HN ILE 19 11.98 +/- 1.36 0.805% * 0.0269% (0.32 1.0 0.02 0.02) = 0.001% HG2 ARG+ 84 - HN ILE 19 10.08 +/- 1.58 1.457% * 0.0093% (0.11 1.0 0.02 0.02) = 0.001% HB2 LEU 17 - HN THR 96 11.20 +/- 1.05 0.849% * 0.0158% (0.19 1.0 0.02 0.02) = 0.001% HB ILE 48 - HN ILE 19 13.10 +/- 1.29 0.535% * 0.0229% (0.27 1.0 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN ILE 19 20.54 +/- 8.05 0.347% * 0.0277% (0.33 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HN ILE 19 15.75 +/- 1.14 0.296% * 0.0284% (0.34 1.0 0.02 0.02) = 0.000% HB3 GLU- 18 - HN THR 96 9.28 +/- 0.92 1.404% * 0.0054% (0.06 1.0 0.02 0.02) = 0.000% HB3 LEU 23 - HN THR 96 14.47 +/- 1.27 0.409% * 0.0142% (0.17 1.0 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN THR 96 23.68 +/- 8.58 0.360% * 0.0146% (0.17 1.0 0.02 0.02) = 0.000% HG3 ARG+ 53 - HN LEU 17 14.68 +/- 1.88 0.394% * 0.0129% (0.15 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HN THR 96 19.15 +/- 1.36 0.161% * 0.0150% (0.18 1.0 0.02 0.02) = 0.000% HB ILE 48 - HN THR 96 18.26 +/- 1.05 0.180% * 0.0121% (0.14 1.0 0.02 0.02) = 0.000% HG3 ARG+ 53 - HN ILE 19 17.00 +/- 1.74 0.234% * 0.0046% (0.06 1.0 0.02 0.02) = 0.000% HG3 ARG+ 53 - HN THR 96 22.21 +/- 1.75 0.101% * 0.0024% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 1285 (3.44, 8.16, 114.88 ppm): 6 chemical-shift based assignments, quality = 0.686, support = 4.56, residual support = 37.2: * O HA VAL 40 - HN SER 41 3.58 +/- 0.04 85.601% * 99.5542% (0.69 10.0 4.56 37.20) = 99.983% kept HA VAL 80 - HN SER 41 7.87 +/- 0.53 8.428% * 0.0938% (0.65 1.0 0.02 0.02) = 0.009% HA VAL 62 - HN SER 41 11.84 +/- 2.08 2.954% * 0.1446% (1.00 1.0 0.02 0.02) = 0.005% HA ILE 48 - HN SER 41 13.55 +/- 0.76 1.659% * 0.1257% (0.87 1.0 0.02 0.02) = 0.002% HA1 GLY 71 - HN SER 41 16.54 +/- 0.50 0.876% * 0.0323% (0.22 1.0 0.02 0.02) = 0.000% HD3 PRO 31 - HN SER 41 20.47 +/- 1.29 0.482% * 0.0494% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 1286 (1.37, 8.71, 122.58 ppm): 8 chemical-shift based assignments, quality = 0.793, support = 4.31, residual support = 7.32: QG2 THR 39 - HN VAL 40 3.59 +/- 0.46 78.017% * 86.7397% (0.79 4.37 7.40) = 98.454% kept HG2 LYS+ 78 - HN VAL 40 8.04 +/- 0.93 9.146% * 11.1122% (0.94 0.47 2.23) = 1.479% kept HG3 LYS+ 81 - HN VAL 40 9.34 +/- 1.45 6.248% * 0.3598% (0.72 0.02 0.02) = 0.033% HB3 LYS+ 20 - HN VAL 40 13.85 +/- 1.06 1.559% * 0.4781% (0.95 0.02 0.02) = 0.011% HB3 LEU 17 - HN VAL 40 14.06 +/- 1.94 1.653% * 0.4138% (0.83 0.02 0.02) = 0.010% HG13 ILE 68 - HN VAL 40 13.21 +/- 0.66 1.720% * 0.3005% (0.60 0.02 0.02) = 0.008% QB ALA 11 - HN VAL 40 18.65 +/- 2.45 0.683% * 0.4856% (0.97 0.02 0.02) = 0.005% HD3 LYS+ 20 - HN VAL 40 16.05 +/- 0.84 0.973% * 0.1103% (0.22 0.02 0.02) = 0.002% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 1287 (1.09, 8.71, 122.58 ppm): 3 chemical-shift based assignments, quality = 0.826, support = 2.95, residual support = 12.0: QG2 THR 79 - HN VAL 40 3.69 +/- 0.46 81.307% * 99.2376% (0.83 2.96 11.99) = 99.874% kept QG2 THR 95 - HN VAL 40 7.53 +/- 1.45 16.978% * 0.5835% (0.72 0.02 0.02) = 0.123% kept QG2 THR 61 - HN VAL 40 14.48 +/- 1.42 1.715% * 0.1789% (0.22 0.02 0.02) = 0.004% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 1288 (0.91, 9.25, 131.84 ppm): 13 chemical-shift based assignments, quality = 0.879, support = 2.28, residual support = 8.36: * QD1 LEU 67 - HN ILE 100 5.47 +/- 1.83 23.100% * 83.6734% (0.94 2.54 9.70) = 86.067% kept HG12 ILE 68 - HN ILE 100 6.02 +/- 2.07 23.991% * 12.0375% (0.48 0.71 0.11) = 12.859% kept QG1 VAL 47 - HN ILE 100 5.49 +/- 1.58 24.709% * 0.6249% (0.89 0.02 0.02) = 0.688% kept QG2 VAL 40 - HN ILE 100 10.12 +/- 1.57 3.580% * 0.5820% (0.83 0.02 0.02) = 0.093% HG3 LYS+ 110 - HN ILE 100 17.01 +/- 5.90 3.253% * 0.3945% (0.56 0.02 0.02) = 0.057% QD1 LEU 17 - HN ILE 100 10.48 +/- 2.07 6.520% * 0.1551% (0.22 0.02 0.02) = 0.045% QG2 VAL 87 - HN ILE 100 17.16 +/- 2.17 1.665% * 0.5820% (0.83 0.02 0.02) = 0.043% QG1 VAL 80 - HN ILE 100 12.14 +/- 1.02 2.260% * 0.3392% (0.48 0.02 0.02) = 0.034% QG2 VAL 80 - HN ILE 100 14.10 +/- 0.76 1.545% * 0.4787% (0.68 0.02 0.02) = 0.033% QG2 VAL 105 - HN ILE 100 11.70 +/- 1.93 3.525% * 0.1738% (0.25 0.02 0.02) = 0.027% QG1 VAL 105 - HN ILE 100 11.36 +/- 1.72 4.074% * 0.1379% (0.20 0.02 0.02) = 0.025% HG3 LYS+ 117 - HN ILE 100 19.89 +/- 5.45 0.725% * 0.6830% (0.98 0.02 0.02) = 0.022% QG2 VAL 125 - HN ILE 100 21.75 +/- 6.76 1.054% * 0.1379% (0.20 0.02 0.02) = 0.006% Distance limit 4.11 A violated in 3 structures by 0.53 A, kept. Peak 1290 (1.17, 8.24, 123.72 ppm): 5 chemical-shift based assignments, quality = 0.842, support = 1.63, residual support = 28.5: HB2 LEU 74 - HN LEU 67 3.94 +/- 0.70 56.739% * 89.5698% (0.84 1.71 29.63) = 95.330% kept HB2 LEU 43 - HN LEU 67 5.87 +/- 1.45 30.610% * 7.6964% (0.99 0.12 6.13) = 4.419% kept HG3 PRO 59 - HN LEU 67 10.63 +/- 2.49 10.387% * 1.0908% (0.87 0.02 0.02) = 0.213% kept QG2 THR 106 - HN LEU 67 15.92 +/- 2.87 1.315% * 1.2548% (1.00 0.02 0.02) = 0.031% QB ALA 33 - HN LEU 67 15.55 +/- 1.31 0.949% * 0.3881% (0.31 0.02 0.02) = 0.007% Distance limit 4.28 A violated in 0 structures by 0.02 A, kept. Peak 1291 (4.25, 8.83, 118.01 ppm): 20 chemical-shift based assignments, quality = 0.988, support = 2.98, residual support = 14.0: * O HA PRO 59 - HN LYS+ 60 3.42 +/- 0.18 55.129% * 94.6481% (1.00 10.0 3.00 14.11) = 98.694% kept HA GLU- 64 - HN LYS+ 60 6.46 +/- 1.38 15.398% * 4.3984% (0.48 1.0 1.91 5.12) = 1.281% kept HA GLU- 56 - HN LYS+ 60 9.07 +/- 2.55 11.540% * 0.0323% (0.34 1.0 0.02 0.02) = 0.007% HA GLU- 54 - HN LYS+ 60 11.72 +/- 2.67 2.499% * 0.0849% (0.89 1.0 0.02 0.02) = 0.004% HA SER 49 - HN LYS+ 60 10.13 +/- 1.86 3.047% * 0.0612% (0.64 1.0 0.02 0.02) = 0.004% HB3 SER 49 - HN LYS+ 60 11.85 +/- 2.21 3.693% * 0.0337% (0.35 1.0 0.02 0.02) = 0.002% HA LYS+ 108 - HN LYS+ 60 17.51 +/- 5.07 1.056% * 0.0849% (0.89 1.0 0.02 0.02) = 0.002% HA ASN 119 - HN LYS+ 60 21.04 +/- 7.25 0.779% * 0.0791% (0.83 1.0 0.02 0.02) = 0.001% HA GLU- 107 - HN LYS+ 60 17.21 +/- 4.48 0.724% * 0.0791% (0.83 1.0 0.02 0.02) = 0.001% HA ALA 42 - HN LYS+ 60 14.19 +/- 1.03 0.815% * 0.0687% (0.72 1.0 0.02 0.02) = 0.001% HA PRO 52 - HN LYS+ 60 11.13 +/- 1.88 2.407% * 0.0166% (0.17 1.0 0.02 0.02) = 0.001% HA ASN 76 - HN LYS+ 60 18.35 +/- 1.67 0.413% * 0.0821% (0.86 1.0 0.02 0.02) = 0.001% HA GLU- 109 - HN LYS+ 60 17.14 +/- 4.41 0.724% * 0.0424% (0.45 1.0 0.02 0.02) = 0.001% HA GLU- 75 - HN LYS+ 60 18.94 +/- 2.45 0.461% * 0.0498% (0.52 1.0 0.02 0.02) = 0.000% HA GLU- 10 - HN LYS+ 60 23.94 +/- 4.76 0.263% * 0.0849% (0.89 1.0 0.02 0.02) = 0.000% HA ALA 11 - HN LYS+ 60 23.28 +/- 4.30 0.256% * 0.0874% (0.92 1.0 0.02 0.02) = 0.000% HA GLU- 12 - HN LYS+ 60 23.56 +/- 2.74 0.197% * 0.0187% (0.20 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HN LYS+ 60 21.98 +/- 1.27 0.217% * 0.0166% (0.17 1.0 0.02 0.02) = 0.000% HA VAL 94 - HN LYS+ 60 22.05 +/- 1.08 0.217% * 0.0146% (0.15 1.0 0.02 0.02) = 0.000% HA SER 85 - HN LYS+ 60 23.97 +/- 1.48 0.164% * 0.0166% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 1292 (1.57, 7.88, 121.81 ppm): 11 chemical-shift based assignments, quality = 0.448, support = 3.65, residual support = 27.9: * O HB3 LEU 90 - HN LEU 90 3.20 +/- 0.27 84.228% * 98.6599% (0.45 10.0 3.65 27.90) = 99.974% kept HG LEU 17 - HN LEU 90 12.49 +/- 2.73 2.603% * 0.2031% (0.92 1.0 0.02 0.02) = 0.006% HB3 LYS+ 32 - HN LEU 90 12.26 +/- 3.03 3.008% * 0.1512% (0.69 1.0 0.02 0.02) = 0.005% HB ILE 19 - HN LEU 90 12.72 +/- 2.44 2.139% * 0.2082% (0.94 1.0 0.02 0.02) = 0.005% HD3 LYS+ 81 - HN LEU 90 16.14 +/- 4.84 1.602% * 0.1762% (0.80 1.0 0.02 0.02) = 0.003% HD3 LYS+ 32 - HN LEU 90 13.34 +/- 3.47 2.953% * 0.0490% (0.22 1.0 0.02 0.02) = 0.002% QB ALA 42 - HN LEU 90 15.66 +/- 2.61 0.987% * 0.1158% (0.53 1.0 0.02 0.02) = 0.001% HG12 ILE 29 - HN LEU 90 16.02 +/- 2.45 0.945% * 0.1158% (0.53 1.0 0.02 0.02) = 0.001% HG13 ILE 29 - HN LEU 90 16.05 +/- 2.30 0.872% * 0.0751% (0.34 1.0 0.02 0.02) = 0.001% HD3 LYS+ 60 - HN LEU 90 28.39 +/- 2.75 0.148% * 0.1909% (0.87 1.0 0.02 0.02) = 0.000% QG2 THR 24 - HN LEU 90 20.04 +/- 2.97 0.514% * 0.0549% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.02 A, kept. Peak 1293 (1.37, 7.88, 121.81 ppm): 8 chemical-shift based assignments, quality = 0.9, support = 0.02, residual support = 0.02: QB ALA 11 - HN LEU 90 10.03 +/- 3.66 29.504% * 16.8023% (1.00 0.02 0.02) = 37.355% kept HB3 LEU 17 - HN LEU 90 12.73 +/- 2.89 14.658% * 15.5105% (0.92 0.02 0.02) = 17.132% kept HB3 LYS+ 20 - HN LEU 90 12.99 +/- 2.54 12.159% * 16.7650% (1.00 0.02 0.02) = 15.361% kept HG3 LYS+ 81 - HN LEU 90 16.09 +/- 4.54 13.513% * 14.0345% (0.83 0.02 0.02) = 14.291% kept QG2 THR 39 - HN LEU 90 16.02 +/- 2.83 8.617% * 11.5417% (0.69 0.02 0.02) = 7.495% kept HG2 LYS+ 78 - HN LEU 90 21.63 +/- 3.49 3.486% * 14.5748% (0.87 0.02 0.02) = 3.829% kept HD3 LYS+ 20 - HN LEU 90 13.11 +/- 3.73 15.664% * 2.5925% (0.15 0.02 0.02) = 3.060% kept HG13 ILE 68 - HN LEU 90 22.41 +/- 2.68 2.398% * 8.1786% (0.49 0.02 0.02) = 1.478% kept Distance limit 4.69 A violated in 18 structures by 3.06 A, eliminated. Peak unassigned. Peak 1294 (-0.03, 7.88, 121.81 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 0.02, residual support = 0.02: QD1 LEU 74 - HN LEU 90 16.19 +/- 2.20 100.000% *100.0000% (0.98 0.02 0.02) = 100.000% kept Distance limit 5.17 A violated in 20 structures by 11.01 A, eliminated. Peak unassigned. Peak 1295 (1.61, 8.29, 124.59 ppm): 10 chemical-shift based assignments, quality = 0.672, support = 0.02, residual support = 0.02: HD3 LYS+ 32 - HN ALA 91 13.78 +/- 3.40 15.575% * 12.9159% (0.79 0.02 0.02) = 20.642% kept HG2 LYS+ 110 - HN ALA 91 25.83 +/-10.63 12.316% * 14.8898% (0.91 0.02 0.02) = 18.819% kept HB3 LYS+ 32 - HN ALA 91 12.59 +/- 3.44 22.167% * 5.5883% (0.34 0.02 0.02) = 12.712% kept HB VAL 122 - HN ALA 91 26.70 +/-11.77 11.319% * 8.4299% (0.52 0.02 0.02) = 9.791% kept HB3 PRO 52 - HN ALA 91 21.43 +/- 3.34 5.922% * 14.3697% (0.88 0.02 0.02) = 8.732% kept HG3 LYS+ 78 - HN ALA 91 21.49 +/- 2.43 6.381% * 12.4370% (0.76 0.02 0.02) = 8.144% kept HG LEU 43 - HN ALA 91 16.68 +/- 1.89 8.912% * 8.4299% (0.52 0.02 0.02) = 7.709% kept HG LEU 23 - HN ALA 91 19.09 +/- 2.27 7.287% * 6.6756% (0.41 0.02 0.02) = 4.992% kept HB ILE 68 - HN ALA 91 21.95 +/- 1.71 5.274% * 8.4299% (0.52 0.02 0.02) = 4.562% kept HG12 ILE 101 - HN ALA 91 22.47 +/- 3.55 4.847% * 7.8339% (0.48 0.02 0.02) = 3.896% kept Distance limit 3.95 A violated in 18 structures by 5.46 A, eliminated. Peak unassigned. Peak 1296 (4.24, 8.29, 124.59 ppm): 15 chemical-shift based assignments, quality = 0.742, support = 0.02, residual support = 0.0511: HA GLU- 10 - HN ALA 91 11.58 +/- 6.75 23.131% * 9.8614% (0.91 0.02 0.02) = 31.549% kept HA ALA 11 - HN ALA 91 12.09 +/- 5.05 12.016% * 6.3936% (0.59 0.02 0.02) = 10.626% kept HA GLU- 109 - HN ALA 91 24.33 +/- 9.47 9.923% * 7.5531% (0.70 0.02 0.32) = 10.367% kept HA LYS+ 108 - HN ALA 91 24.44 +/- 8.79 6.375% * 9.8614% (0.91 0.02 0.02) = 8.694% kept HA GLU- 12 - HN ALA 91 12.76 +/- 3.86 12.212% * 4.4310% (0.41 0.02 0.02) = 7.485% kept HA ASN 119 - HN ALA 91 27.09 +/-12.09 8.296% * 5.1998% (0.48 0.02 0.02) = 5.966% kept HA GLU- 54 - HN ALA 91 24.65 +/- 4.64 4.108% * 9.8614% (0.91 0.02 0.02) = 5.604% kept HA ALA 42 - HN ALA 91 20.88 +/- 2.80 4.150% * 9.5381% (0.88 0.02 0.02) = 5.475% kept HA SER 49 - HN ALA 91 21.23 +/- 2.58 2.740% * 9.1234% (0.84 0.02 0.02) = 3.458% kept HA ASN 76 - HN ALA 91 23.84 +/- 2.42 3.538% * 5.5955% (0.52 0.02 0.02) = 2.738% kept HA GLU- 107 - HN ALA 91 25.13 +/- 8.22 3.543% * 5.1998% (0.48 0.02 0.02) = 2.548% kept HB3 SER 49 - HN ALA 91 19.51 +/- 3.04 3.783% * 4.1438% (0.38 0.02 0.02) = 2.168% kept HA PRO 59 - HN ALA 91 27.84 +/- 2.65 1.499% * 8.5731% (0.79 0.02 0.02) = 1.778% kept HA GLU- 75 - HN ALA 91 24.39 +/- 2.08 3.263% * 2.4644% (0.23 0.02 0.02) = 1.112% kept HA GLU- 64 - HN ALA 91 28.13 +/- 2.31 1.422% * 2.2004% (0.20 0.02 0.02) = 0.433% kept Reference assignment not found: HA ALA 91 - HN ALA 91 Distance limit 3.19 A violated in 16 structures by 4.27 A, eliminated. Peak unassigned. Peak 1297 (-0.03, 8.80, 119.98 ppm): 1 chemical-shift based assignment, quality = 0.689, support = 5.74, residual support = 61.8: * QD1 LEU 74 - HN SER 69 2.79 +/- 0.51 100.000% *100.0000% (0.69 5.74 61.81) = 100.000% kept Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 1298 (4.65, 7.66, 116.50 ppm): 4 chemical-shift based assignments, quality = 0.341, support = 5.82, residual support = 76.7: * O HA TYR 83 - HN TYR 83 2.81 +/- 0.08 96.851% * 99.5306% (0.34 10.0 5.82 76.70) = 99.996% kept HA PRO 35 - HN TYR 83 12.78 +/- 1.76 1.243% * 0.1652% (0.57 1.0 0.02 0.02) = 0.002% HA LYS+ 120 - HN TYR 83 28.63 +/-11.00 0.532% * 0.2531% (0.87 1.0 0.02 0.02) = 0.001% HA ASN 89 - HN TYR 83 14.37 +/- 3.15 1.374% * 0.0511% (0.17 1.0 0.02 0.02) = 0.001% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 1299 (4.51, 7.53, 115.71 ppm): 6 chemical-shift based assignments, quality = 0.818, support = 2.44, residual support = 20.4: HB THR 79 - HN ASP- 82 3.74 +/- 0.47 88.249% * 95.5087% (0.82 2.44 20.43) = 99.826% kept HA SER 77 - HN ASP- 82 9.71 +/- 0.30 5.424% * 1.9825% (0.48 0.09 0.02) = 0.127% kept HB THR 46 - HN ASP- 82 13.30 +/- 1.05 2.298% * 0.8645% (0.90 0.02 0.02) = 0.024% HA CYS 123 - HN ASP- 82 30.83 +/-11.97 3.318% * 0.4558% (0.48 0.02 0.02) = 0.018% HA LYS+ 55 - HN ASP- 82 24.28 +/- 2.43 0.373% * 0.9282% (0.97 0.02 0.02) = 0.004% HA ALA 103 - HN ASP- 82 25.99 +/- 2.11 0.338% * 0.2604% (0.27 0.02 0.02) = 0.001% Reference assignment not found: HA THR 79 - HN ASP- 82 Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 1300 (0.93, 8.24, 118.79 ppm): 33 chemical-shift based assignments, quality = 0.612, support = 4.44, residual support = 20.5: QG2 VAL 80 - HN LYS+ 81 2.39 +/- 0.26 38.019% * 50.6705% (0.64 5.30 27.58) = 67.857% kept QG2 VAL 105 - HN THR 106 3.17 +/- 0.86 26.328% * 20.9681% (0.56 2.50 5.03) = 19.446% kept QG1 VAL 105 - HN THR 106 3.76 +/- 0.64 14.604% * 23.0314% (0.56 2.77 5.03) = 11.847% kept QG2 VAL 62 - HN GLU- 45 4.56 +/- 1.98 10.325% * 2.2332% (0.04 3.35 19.70) = 0.812% kept HG12 ILE 68 - HN THR 106 16.46 +/- 3.81 1.414% * 0.1506% (0.51 0.02 0.02) = 0.007% QD1 LEU 17 - HN LYS+ 81 10.48 +/- 1.70 0.749% * 0.2626% (0.88 0.02 0.02) = 0.007% QG2 VAL 99 - HN GLU- 45 8.91 +/- 1.05 0.868% * 0.1014% (0.01 0.47 0.02) = 0.003% HG3 LYS+ 110 - HN THR 106 12.44 +/- 2.69 0.536% * 0.1403% (0.47 0.02 0.02) = 0.003% QG2 VAL 73 - HN LYS+ 81 13.12 +/- 1.46 0.422% * 0.1702% (0.57 0.02 0.02) = 0.003% QD1 LEU 17 - HN THR 106 16.85 +/- 4.50 0.389% * 0.1675% (0.56 0.02 0.02) = 0.002% QG2 ILE 29 - HN THR 106 15.20 +/- 3.65 0.454% * 0.1018% (0.34 0.02 0.02) = 0.002% QG2 ILE 29 - HN LYS+ 81 13.44 +/- 0.88 0.225% * 0.1596% (0.54 0.02 0.02) = 0.001% HG12 ILE 68 - HN LYS+ 81 15.56 +/- 0.69 0.151% * 0.2360% (0.79 0.02 0.02) = 0.001% QG2 VAL 62 - HN LYS+ 81 15.22 +/- 2.16 0.175% * 0.2011% (0.68 0.02 0.02) = 0.001% QG2 VAL 99 - HN THR 106 12.03 +/- 2.58 0.574% * 0.0419% (0.14 0.02 0.02) = 0.001% HG3 LYS+ 110 - HN LYS+ 81 27.14 +/- 7.85 0.096% * 0.2198% (0.74 0.02 0.02) = 0.001% QG2 VAL 62 - HN THR 106 17.51 +/- 2.94 0.144% * 0.1283% (0.43 0.02 0.02) = 0.001% QG2 VAL 99 - HN LYS+ 81 12.59 +/- 0.83 0.280% * 0.0656% (0.22 0.02 0.02) = 0.001% QD1 LEU 17 - HN GLU- 45 9.85 +/- 2.37 0.943% * 0.0174% (0.06 0.02 0.02) = 0.001% QG2 VAL 73 - HN THR 106 17.38 +/- 2.87 0.147% * 0.1086% (0.36 0.02 0.02) = 0.001% QG1 VAL 105 - HN LYS+ 81 23.08 +/- 3.15 0.060% * 0.2608% (0.88 0.02 0.02) = 0.001% QG2 VAL 105 - HN LYS+ 81 23.40 +/- 3.08 0.054% * 0.2632% (0.88 0.02 0.02) = 0.001% HG3 LYS+ 117 - HN THR 106 19.19 +/- 6.08 0.450% * 0.0294% (0.10 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN LYS+ 81 26.08 +/- 9.94 0.238% * 0.0461% (0.15 0.02 0.02) = 0.000% QG2 VAL 80 - HN THR 106 22.22 +/- 4.03 0.087% * 0.1219% (0.41 0.02 0.02) = 0.000% QG2 VAL 80 - HN GLU- 45 10.06 +/- 0.87 0.579% * 0.0127% (0.04 0.02 0.02) = 0.000% QG2 ILE 29 - HN GLU- 45 9.91 +/- 0.68 0.579% * 0.0106% (0.04 0.02 0.02) = 0.000% HG12 ILE 68 - HN GLU- 45 13.00 +/- 1.30 0.261% * 0.0156% (0.05 0.02 0.02) = 0.000% QG2 VAL 73 - HN GLU- 45 11.85 +/- 0.84 0.339% * 0.0113% (0.04 0.02 0.02) = 0.000% QG2 VAL 105 - HN GLU- 45 18.68 +/- 2.34 0.098% * 0.0174% (0.06 0.02 0.02) = 0.000% QG1 VAL 105 - HN GLU- 45 18.36 +/- 2.22 0.097% * 0.0173% (0.06 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN GLU- 45 21.70 +/- 5.09 0.068% * 0.0146% (0.05 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN GLU- 45 21.10 +/- 6.82 0.246% * 0.0031% (0.01 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 1301 (1.93, 8.07, 122.75 ppm): 45 chemical-shift based assignments, quality = 0.242, support = 3.16, residual support = 41.2: O HB2 GLU- 75 - HN GLU- 75 3.11 +/- 0.48 51.812% * 95.1853% (0.24 10.0 3.16 41.27) = 99.904% kept HB3 GLN 102 - HN CYS 121 21.99 +/- 7.45 7.157% * 0.1175% (0.30 1.0 0.02 0.02) = 0.017% HB2 PRO 116 - HN CYS 121 11.45 +/- 1.42 1.411% * 0.2639% (0.67 1.0 0.02 0.02) = 0.008% HB3 GLN 102 - HN VAL 122 21.08 +/- 7.48 4.521% * 0.0802% (0.20 1.0 0.02 0.02) = 0.007% HB2 LEU 23 - HN VAL 122 20.46 +/- 6.78 2.091% * 0.1692% (0.43 1.0 0.02 0.02) = 0.007% HB2 PRO 116 - HN VAL 122 11.29 +/- 2.02 1.559% * 0.1800% (0.46 1.0 0.02 0.02) = 0.006% HB2 LEU 23 - HN CYS 121 21.42 +/- 6.31 1.109% * 0.2480% (0.63 1.0 0.02 0.02) = 0.006% HB3 ARG+ 53 - HN VAL 122 19.32 +/- 9.37 6.055% * 0.0386% (0.10 1.0 0.02 0.02) = 0.005% HB3 ARG+ 53 - HN CYS 121 19.88 +/- 8.94 3.573% * 0.0566% (0.14 1.0 0.02 0.02) = 0.004% HB2 PRO 112 - HN CYS 121 14.76 +/- 4.82 1.283% * 0.1462% (0.37 1.0 0.02 0.02) = 0.004% HG2 PRO 112 - HN CYS 121 14.94 +/- 5.37 1.550% * 0.0967% (0.25 1.0 0.02 0.02) = 0.003% HB2 GLU- 10 - HN CYS 121 26.64 +/-11.05 0.523% * 0.2639% (0.67 1.0 0.02 0.02) = 0.003% HG2 PRO 112 - HN VAL 122 14.00 +/- 4.48 1.848% * 0.0660% (0.17 1.0 0.02 0.02) = 0.002% HB2 PRO 112 - HN VAL 122 13.79 +/- 3.95 1.214% * 0.0998% (0.25 1.0 0.02 0.02) = 0.002% HB ILE 29 - HN VAL 122 21.34 +/- 7.45 0.450% * 0.1912% (0.49 1.0 0.02 0.02) = 0.002% HB ILE 29 - HN CYS 121 22.07 +/- 7.07 0.304% * 0.2802% (0.71 1.0 0.02 0.02) = 0.002% HB2 GLU- 10 - HN VAL 122 26.18 +/-10.94 0.442% * 0.1800% (0.46 1.0 0.02 0.02) = 0.002% HB3 LYS+ 55 - HN CYS 121 20.11 +/- 7.33 0.593% * 0.1282% (0.33 1.0 0.02 0.02) = 0.002% HG3 PRO 116 - HN CYS 121 11.70 +/- 1.68 1.433% * 0.0501% (0.13 1.0 0.02 0.02) = 0.001% HB3 LYS+ 55 - HN VAL 122 19.28 +/- 7.94 0.815% * 0.0874% (0.22 1.0 0.02 0.02) = 0.001% HB VAL 13 - HN VAL 122 24.19 +/- 9.56 2.333% * 0.0301% (0.08 1.0 0.02 0.02) = 0.001% HB ILE 29 - HN GLU- 75 16.23 +/- 1.01 0.425% * 0.1442% (0.37 1.0 0.02 0.02) = 0.001% HG3 PRO 116 - HN VAL 122 11.30 +/- 1.82 1.649% * 0.0342% (0.09 1.0 0.02 0.02) = 0.001% HG3 PRO 31 - HN VAL 122 23.21 +/- 9.14 0.561% * 0.0802% (0.20 1.0 0.02 0.02) = 0.001% HB VAL 13 - HN CYS 121 24.62 +/- 9.11 0.998% * 0.0441% (0.11 1.0 0.02 0.02) = 0.001% HG3 PRO 31 - HN CYS 121 23.76 +/- 9.12 0.347% * 0.1175% (0.30 1.0 0.02 0.02) = 0.001% HB2 LEU 23 - HN GLU- 75 18.35 +/- 1.48 0.301% * 0.1276% (0.32 1.0 0.02 0.02) = 0.001% HD3 LYS+ 63 - HN GLU- 75 16.96 +/- 1.78 0.420% * 0.0892% (0.23 1.0 0.02 0.02) = 0.001% HD3 LYS+ 63 - HN CYS 121 26.58 +/- 7.26 0.192% * 0.1734% (0.44 1.0 0.02 0.02) = 0.001% HB2 PRO 116 - HN GLU- 75 25.97 +/- 6.54 0.220% * 0.1358% (0.34 1.0 0.02 0.02) = 0.001% HD3 LYS+ 63 - HN VAL 122 26.10 +/- 7.55 0.231% * 0.1183% (0.30 1.0 0.02 0.02) = 0.001% HB2 GLU- 75 - HN CYS 121 31.43 +/- 8.12 0.096% * 0.1849% (0.47 1.0 0.02 0.02) = 0.000% HB2 GLU- 10 - HN GLU- 75 24.43 +/- 2.70 0.130% * 0.1358% (0.34 1.0 0.02 0.02) = 0.000% HB2 PRO 35 - HN CYS 121 27.64 +/-11.33 0.265% * 0.0636% (0.16 1.0 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN GLU- 75 21.15 +/- 2.98 0.241% * 0.0660% (0.17 1.0 0.02 0.02) = 0.000% HB3 GLN 102 - HN GLU- 75 19.64 +/- 2.09 0.246% * 0.0605% (0.15 1.0 0.02 0.02) = 0.000% HB2 GLU- 75 - HN VAL 122 31.01 +/- 7.98 0.112% * 0.1262% (0.32 1.0 0.02 0.02) = 0.000% HB2 PRO 112 - HN GLU- 75 22.90 +/- 5.13 0.177% * 0.0753% (0.19 1.0 0.02 0.02) = 0.000% HB2 PRO 35 - HN VAL 122 27.75 +/-11.12 0.241% * 0.0434% (0.11 1.0 0.02 0.02) = 0.000% HB2 PRO 35 - HN GLU- 75 18.39 +/- 1.23 0.300% * 0.0328% (0.08 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 75 22.53 +/- 4.58 0.191% * 0.0498% (0.13 1.0 0.02 0.02) = 0.000% HG3 PRO 31 - HN GLU- 75 23.22 +/- 1.64 0.153% * 0.0605% (0.15 1.0 0.02 0.02) = 0.000% HG3 PRO 116 - HN GLU- 75 25.05 +/- 5.95 0.205% * 0.0258% (0.07 1.0 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN GLU- 75 24.80 +/- 2.11 0.132% * 0.0291% (0.07 1.0 0.02 0.02) = 0.000% HB VAL 13 - HN GLU- 75 27.24 +/- 2.63 0.089% * 0.0227% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 1302 (8.08, 8.07, 122.75 ppm): 3 diagonal assignments: HN CYS 121 - HN CYS 121 (0.70) kept HN GLU- 75 - HN GLU- 75 (0.37) kept * HN VAL 122 - HN VAL 122 (0.20) kept Peak 1304 (6.73, 8.07, 122.58 ppm): 6 chemical-shift based assignments, quality = 0.761, support = 2.19, residual support = 4.56: * QE TYR 83 - HN GLU- 75 3.90 +/- 0.80 87.709% * 96.9703% (0.76 2.19 4.57) = 99.925% kept HZ3 TRP 51 - HN CYS 121 21.05 +/- 6.13 3.222% * 0.6847% (0.59 0.02 0.02) = 0.026% HZ3 TRP 51 - HN VAL 122 20.26 +/- 6.64 4.896% * 0.3077% (0.26 0.02 0.02) = 0.018% HZ3 TRP 51 - HN GLU- 75 14.97 +/- 1.14 2.171% * 0.6210% (0.53 0.02 0.02) = 0.016% QE TYR 83 - HN CYS 121 24.64 +/- 8.20 0.770% * 0.9771% (0.84 0.02 0.02) = 0.009% QE TYR 83 - HN VAL 122 24.28 +/- 8.18 1.233% * 0.4391% (0.38 0.02 0.02) = 0.006% Distance limit 4.58 A violated in 0 structures by 0.16 A, kept. Peak 1305 (6.88, 6.87, 112.96 ppm): 1 diagonal assignment: HD22 ASN 15 - HD22 ASN 15 (0.11) kept Reference assignment not found: HD22 ASN 89 - HD22 ASN 89 Peak 1306 (2.79, 6.87, 112.96 ppm): 5 chemical-shift based assignments, quality = 0.133, support = 0.16, residual support = 0.02: HE3 LYS+ 32 - HD22 ASN 15 9.13 +/- 3.80 39.162% * 35.4214% (0.11 0.17 0.02) = 57.761% kept HB2 ASN 119 - HD22 ASN 15 25.50 +/-10.38 16.404% * 55.1267% (0.17 0.17 0.02) = 37.654% kept HB3 ASN 89 - HD22 ASN 15 11.72 +/- 4.74 27.373% * 1.9670% (0.05 0.02 0.02) = 2.242% kept HE3 LYS+ 111 - HD22 ASN 15 23.64 +/- 8.29 13.072% * 2.9084% (0.08 0.02 0.02) = 1.583% kept HA2 GLY 58 - HD22 ASN 15 20.09 +/- 2.43 3.989% * 4.5765% (0.12 0.02 0.02) = 0.760% kept Reference assignment not found: HB3 ASN 89 - HD22 ASN 89 Distance limit 4.02 A violated in 15 structures by 3.12 A, eliminated. Peak unassigned. Peak 1307 (2.78, 7.64, 112.96 ppm): 3 chemical-shift based assignments, quality = 0.694, support = 0.02, residual support = 0.02: HB2 ASN 119 - HD21 ASN 89 27.43 +/-12.87 30.793% * 66.7133% (0.95 0.02 0.02) = 64.813% kept HE3 LYS+ 32 - HD21 ASN 89 15.01 +/- 3.21 54.018% * 15.7012% (0.22 0.02 0.02) = 26.759% kept HA2 GLY 58 - HD21 ASN 89 25.57 +/- 3.42 15.189% * 17.5854% (0.25 0.02 0.02) = 8.427% kept Reference assignment not found: HB3 ASN 89 - HD21 ASN 89 Distance limit 3.65 A violated in 20 structures by 9.60 A, eliminated. Peak unassigned. Peak 1308 (7.88, 8.29, 124.59 ppm): 4 chemical-shift based assignments, quality = 0.877, support = 3.19, residual support = 27.2: * T HN LEU 90 - HN ALA 91 4.53 +/- 0.11 56.245% * 93.8976% (0.88 10.00 3.27 28.42) = 95.621% kept HD22 ASN 89 - HN ALA 91 5.67 +/- 1.66 40.611% * 5.9504% (0.76 1.00 1.46 0.33) = 4.375% kept HN THR 38 - HN ALA 91 15.63 +/- 3.94 2.497% * 0.0707% (0.66 1.00 0.02 0.02) = 0.003% HN LYS+ 44 - HN ALA 91 20.67 +/- 1.93 0.647% * 0.0813% (0.76 1.00 0.02 0.02) = 0.001% Distance limit 4.28 A violated in 0 structures by 0.06 A, kept. Peak 1309 (8.21, 8.21, 121.18 ppm): 2 diagonal assignments: HN VAL 105 - HN VAL 105 (0.76) kept * HN VAL 94 - HN VAL 94 (0.24) kept Peak 1310 (7.81, 8.21, 121.46 ppm): 10 chemical-shift based assignments, quality = 0.78, support = 3.19, residual support = 14.0: * T HN ALA 93 - HN VAL 94 4.24 +/- 0.25 67.339% * 97.6543% (0.78 10.00 3.21 14.10) = 99.581% kept HN VAL 87 - HN VAL 94 7.57 +/- 1.66 19.022% * 1.3784% (0.37 1.00 0.60 0.02) = 0.397% kept T HN THR 46 - HN VAL 94 16.24 +/- 1.83 1.375% * 0.4244% (0.34 10.00 0.02 0.02) = 0.009% T HN ALA 93 - HN VAL 105 26.31 +/- 5.76 2.161% * 0.2518% (0.20 10.00 0.02 0.02) = 0.008% HN LYS+ 55 - HN VAL 105 15.27 +/- 3.59 4.393% * 0.0257% (0.21 1.00 0.02 0.02) = 0.002% HN LYS+ 55 - HN VAL 94 20.26 +/- 2.23 0.741% * 0.0996% (0.80 1.00 0.02 0.02) = 0.001% T HN THR 46 - HN VAL 105 21.13 +/- 2.26 0.656% * 0.1095% (0.09 10.00 0.02 0.02) = 0.001% HN LYS+ 63 - HN VAL 105 18.03 +/- 4.65 2.894% * 0.0091% (0.07 1.00 0.02 0.02) = 0.000% HN LYS+ 63 - HN VAL 94 23.64 +/- 2.12 0.436% * 0.0352% (0.28 1.00 0.02 0.02) = 0.000% HN VAL 87 - HN VAL 105 25.52 +/- 5.83 0.982% * 0.0119% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.01 A, kept. Peak 1311 (4.27, 8.21, 121.46 ppm): 42 chemical-shift based assignments, quality = 0.775, support = 4.4, residual support = 74.5: * O HA VAL 94 - HN VAL 94 2.91 +/- 0.06 44.303% * 90.8117% (0.78 10.0 4.45 75.58) = 98.571% kept HA ARG+ 84 - HN VAL 94 6.87 +/- 1.99 7.466% * 7.3043% (0.80 1.0 1.56 1.23) = 1.336% kept HA SER 85 - HN VAL 94 6.74 +/- 1.32 5.637% * 0.4986% (0.80 1.0 0.11 0.02) = 0.069% HA LEU 90 - HN VAL 94 8.00 +/- 1.39 2.887% * 0.0635% (0.54 1.0 0.02 0.02) = 0.004% HA ALA 11 - HN VAL 94 12.54 +/- 4.17 2.599% * 0.0635% (0.54 1.0 0.02 0.02) = 0.004% HA THR 106 - HN VAL 105 5.19 +/- 0.24 8.005% * 0.0083% (0.07 1.0 0.02 5.03) = 0.002% HA GLU- 107 - HN VAL 105 7.54 +/- 0.82 2.950% * 0.0195% (0.17 1.0 0.02 0.14) = 0.001% HA THR 106 - HN VAL 94 22.58 +/- 7.00 1.389% * 0.0323% (0.28 1.0 0.02 0.02) = 0.001% HA GLU- 107 - HN VAL 94 21.76 +/- 7.58 0.581% * 0.0760% (0.65 1.0 0.02 0.02) = 0.001% HA ASN 119 - HN VAL 94 25.44 +/-10.81 0.575% * 0.0760% (0.65 1.0 0.02 0.02) = 0.001% HA LYS+ 108 - HN VAL 94 21.39 +/- 8.18 2.003% * 0.0183% (0.16 1.0 0.02 0.02) = 0.001% HA GLU- 56 - HN VAL 105 16.13 +/- 4.31 1.365% * 0.0267% (0.23 1.0 0.02 0.02) = 0.001% HA GLU- 54 - HN VAL 105 15.84 +/- 5.06 6.690% * 0.0047% (0.04 1.0 0.02 0.02) = 0.001% HA GLU- 64 - HN VAL 105 15.42 +/- 6.09 1.084% * 0.0263% (0.22 1.0 0.02 0.02) = 0.001% HA GLU- 10 - HN VAL 94 12.46 +/- 3.77 1.480% * 0.0183% (0.16 1.0 0.02 0.02) = 0.001% HA VAL 122 - HN VAL 94 24.81 +/-11.10 0.350% * 0.0719% (0.61 1.0 0.02 0.02) = 0.001% HA PRO 52 - HN VAL 94 18.39 +/- 2.17 0.211% * 0.0939% (0.80 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HN VAL 94 19.20 +/- 2.18 0.188% * 0.1010% (0.86 1.0 0.02 0.02) = 0.000% HA ASN 76 - HN VAL 94 19.08 +/- 2.62 0.212% * 0.0719% (0.61 1.0 0.02 0.02) = 0.000% HA GLU- 56 - HN VAL 94 22.30 +/- 3.19 0.137% * 0.1045% (0.89 1.0 0.02 0.02) = 0.000% HA LYS+ 108 - HN VAL 105 9.07 +/- 1.88 2.866% * 0.0047% (0.04 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN VAL 105 14.19 +/- 5.40 1.283% * 0.0101% (0.09 1.0 0.02 0.02) = 0.000% HB3 CYS 121 - HN VAL 94 25.37 +/-11.46 0.287% * 0.0430% (0.37 1.0 0.02 0.02) = 0.000% HA ASN 119 - HN VAL 105 20.95 +/- 6.25 0.574% * 0.0195% (0.17 1.0 0.02 0.02) = 0.000% HA PRO 52 - HN VAL 105 16.83 +/- 3.19 0.405% * 0.0240% (0.21 1.0 0.02 0.02) = 0.000% HA GLU- 64 - HN VAL 94 23.62 +/- 2.33 0.093% * 0.1026% (0.88 1.0 0.02 0.02) = 0.000% HA CYS 121 - HN VAL 94 25.63 +/-11.38 0.267% * 0.0291% (0.25 1.0 0.02 0.02) = 0.000% HA ALA 11 - HN VAL 105 23.48 +/- 6.38 0.434% * 0.0163% (0.14 1.0 0.02 0.02) = 0.000% HA VAL 94 - HN VAL 105 23.26 +/- 4.66 0.300% * 0.0232% (0.20 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN VAL 94 17.30 +/- 2.26 0.248% * 0.0227% (0.19 1.0 0.02 0.02) = 0.000% HA VAL 122 - HN VAL 105 20.75 +/- 5.12 0.295% * 0.0184% (0.16 1.0 0.02 0.02) = 0.000% HA GLU- 10 - HN VAL 105 23.15 +/- 7.56 1.081% * 0.0047% (0.04 1.0 0.02 0.02) = 0.000% HB3 CYS 121 - HN VAL 105 20.80 +/- 5.61 0.427% * 0.0110% (0.09 1.0 0.02 0.02) = 0.000% HA SER 85 - HN VAL 105 23.73 +/- 5.17 0.185% * 0.0240% (0.21 1.0 0.02 0.02) = 0.000% HA PRO 59 - HN VAL 94 23.79 +/- 2.16 0.089% * 0.0393% (0.34 1.0 0.02 0.02) = 0.000% HA ARG+ 84 - HN VAL 105 23.65 +/- 4.02 0.134% * 0.0240% (0.21 1.0 0.02 0.02) = 0.000% HA LEU 90 - HN VAL 105 27.38 +/- 5.90 0.177% * 0.0163% (0.14 1.0 0.02 0.02) = 0.000% HA GLU- 54 - HN VAL 94 21.77 +/- 3.14 0.153% * 0.0183% (0.16 1.0 0.02 0.02) = 0.000% HA GLU- 75 - HN VAL 105 23.67 +/- 1.91 0.089% * 0.0259% (0.22 1.0 0.02 0.02) = 0.000% HA CYS 121 - HN VAL 105 21.68 +/- 5.49 0.271% * 0.0075% (0.06 1.0 0.02 0.02) = 0.000% HA ASN 76 - HN VAL 105 25.05 +/- 2.08 0.076% * 0.0184% (0.16 1.0 0.02 0.02) = 0.000% HB3 SER 49 - HN VAL 105 21.11 +/- 2.94 0.155% * 0.0058% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 1312 (0.67, 8.21, 121.46 ppm): 14 chemical-shift based assignments, quality = 0.363, support = 4.19, residual support = 68.6: * QG2 VAL 94 - HN VAL 94 2.44 +/- 0.66 66.986% * 54.6186% (0.37 4.42 75.58) = 90.668% kept QD1 ILE 19 - HN VAL 94 6.68 +/- 1.47 15.426% * 19.6369% (0.31 1.92 0.38) = 7.507% kept HG12 ILE 19 - HN VAL 94 8.13 +/- 1.38 3.064% * 23.5439% (0.40 1.75 0.38) = 1.788% kept QG2 ILE 101 - HN VAL 105 6.04 +/- 1.35 9.318% * 0.0599% (0.09 0.02 0.02) = 0.014% QG1 VAL 62 - HN VAL 105 15.92 +/- 3.42 1.180% * 0.1419% (0.21 0.02 0.02) = 0.004% QG2 ILE 48 - HN VAL 94 17.33 +/- 1.47 0.272% * 0.5695% (0.85 0.02 0.02) = 0.004% QG2 ILE 48 - HN VAL 105 15.57 +/- 3.24 1.037% * 0.1458% (0.22 0.02 0.02) = 0.004% QG1 VAL 62 - HN VAL 94 18.87 +/- 3.25 0.247% * 0.5545% (0.83 0.02 0.02) = 0.003% QG2 ILE 101 - HN VAL 94 15.24 +/- 3.20 0.547% * 0.2342% (0.35 0.02 0.02) = 0.003% QG2 ILE 68 - HN VAL 94 14.65 +/- 1.30 0.451% * 0.2470% (0.37 0.02 0.02) = 0.003% QG2 ILE 68 - HN VAL 105 13.89 +/- 2.29 0.645% * 0.0632% (0.09 0.02 0.02) = 0.001% QG2 VAL 94 - HN VAL 105 18.47 +/- 4.65 0.523% * 0.0632% (0.09 0.02 0.02) = 0.001% QD1 ILE 19 - HN VAL 105 18.89 +/- 2.49 0.178% * 0.0525% (0.08 0.02 0.02) = 0.000% HG12 ILE 19 - HN VAL 105 21.42 +/- 2.92 0.126% * 0.0689% (0.10 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 1313 (0.83, 8.78, 126.61 ppm): 8 chemical-shift based assignments, quality = 0.791, support = 5.12, residual support = 29.4: * QG1 VAL 94 - HN THR 95 2.30 +/- 0.70 79.145% * 82.9795% (0.80 5.21 30.04) = 97.729% kept QD2 LEU 17 - HN THR 95 6.25 +/- 1.05 9.828% * 15.2650% (0.56 1.36 1.46) = 2.233% kept QD1 ILE 29 - HN THR 95 9.61 +/- 0.70 2.398% * 0.3900% (0.98 0.02 0.02) = 0.014% QD2 LEU 90 - HN THR 95 9.06 +/- 2.05 3.113% * 0.1784% (0.45 0.02 0.02) = 0.008% QG2 VAL 13 - HN THR 95 12.79 +/- 2.31 1.151% * 0.3186% (0.80 0.02 0.02) = 0.005% QG1 VAL 13 - HN THR 95 13.77 +/- 2.17 0.830% * 0.3900% (0.98 0.02 0.02) = 0.005% QD2 LEU 67 - HN THR 95 8.50 +/- 1.21 3.213% * 0.0886% (0.22 0.02 0.02) = 0.004% HG2 LYS+ 117 - HN THR 95 22.84 +/- 8.81 0.322% * 0.3900% (0.98 0.02 0.02) = 0.002% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 1315 (8.44, 8.43, 123.73 ppm): 2 diagonal assignments: * HN ARG+ 53 - HN ARG+ 53 (0.76) kept HN CYS 123 - HN CYS 123 (0.72) kept Peak 1316 (1.76, 8.74, 124.39 ppm): 11 chemical-shift based assignments, quality = 0.771, support = 0.638, residual support = 0.218: HD3 PRO 59 - HN GLU- 56 7.58 +/- 1.56 16.741% * 64.1826% (0.99 0.63 0.28) = 64.710% kept HG3 ARG+ 53 - HN GLU- 56 7.01 +/- 1.69 20.047% * 25.8246% (0.34 0.74 0.11) = 31.179% kept HB3 LEU 23 - HN GLU- 56 9.43 +/- 2.63 14.666% * 1.3293% (0.65 0.02 0.02) = 1.174% kept HB2 LYS+ 117 - HN GLU- 56 17.64 +/- 9.02 12.574% * 1.4115% (0.69 0.02 0.02) = 1.069% kept HB ILE 48 - HN GLU- 56 10.93 +/- 3.35 12.487% * 1.0002% (0.49 0.02 0.02) = 0.752% kept HB2 LEU 17 - HN GLU- 56 14.13 +/- 2.82 3.863% * 1.8969% (0.92 0.02 0.02) = 0.441% kept HG3 LYS+ 63 - HN GLU- 56 14.60 +/- 4.78 8.530% * 0.4575% (0.22 0.02 0.02) = 0.235% kept HG2 PRO 31 - HN GLU- 56 15.28 +/- 4.25 7.568% * 0.4067% (0.20 0.02 0.02) = 0.185% kept HB3 GLU- 18 - HN GLU- 56 19.26 +/- 2.87 2.272% * 1.2463% (0.61 0.02 0.02) = 0.171% kept HB2 ARG+ 84 - HN GLU- 56 23.02 +/- 2.85 0.750% * 1.0811% (0.53 0.02 0.02) = 0.049% HG2 ARG+ 84 - HN GLU- 56 24.43 +/- 2.63 0.501% * 1.1634% (0.57 0.02 0.02) = 0.035% Reference assignment not found: HB3 LYS+ 55 - HN GLU- 56 Distance limit 5.17 A violated in 1 structures by 0.26 A, kept. Peak 1317 (1.43, 7.81, 122.18 ppm): 13 chemical-shift based assignments, quality = 0.949, support = 3.17, residual support = 16.8: * HG3 LYS+ 55 - HN LYS+ 55 3.71 +/- 0.81 58.069% * 81.3042% (0.96 3.25 17.28) = 96.943% kept HG2 PRO 59 - HN LYS+ 55 9.37 +/- 2.28 13.980% * 6.5595% (0.41 0.62 0.69) = 1.883% kept HG3 LYS+ 113 - HN LYS+ 55 15.20 +/- 7.31 8.033% * 4.1212% (0.99 0.16 0.02) = 0.680% kept HD3 LYS+ 113 - HN LYS+ 55 15.90 +/- 6.69 3.943% * 3.9333% (0.94 0.16 0.02) = 0.318% kept HG3 LYS+ 60 - HN LYS+ 55 11.90 +/- 2.41 3.435% * 1.5098% (0.41 0.14 0.02) = 0.106% kept QG2 THR 38 - HN LYS+ 55 14.88 +/- 1.70 2.016% * 0.4492% (0.86 0.02 0.02) = 0.019% HG13 ILE 48 - HN LYS+ 55 10.49 +/- 2.43 5.274% * 0.1291% (0.25 0.02 0.02) = 0.014% HG3 ARG+ 22 - HN LYS+ 55 14.46 +/- 1.67 1.349% * 0.4997% (0.96 0.02 0.02) = 0.014% QB ALA 91 - HN LYS+ 55 19.89 +/- 3.02 1.032% * 0.4146% (0.80 0.02 0.02) = 0.009% HD3 LYS+ 44 - HN LYS+ 55 17.36 +/- 2.66 0.802% * 0.3557% (0.68 0.02 0.02) = 0.006% HG LEU 90 - HN LYS+ 55 22.63 +/- 3.60 0.466% * 0.4997% (0.96 0.02 0.02) = 0.005% QB ALA 37 - HN LYS+ 55 19.93 +/- 1.76 0.606% * 0.1440% (0.28 0.02 0.02) = 0.002% HG LEU 67 - HN LYS+ 55 15.67 +/- 1.81 0.993% * 0.0799% (0.15 0.02 0.02) = 0.002% Distance limit 4.34 A violated in 0 structures by 0.02 A, kept. Peak 1318 (1.87, 7.21, 124.79 ppm): 14 chemical-shift based assignments, quality = 0.965, support = 3.57, residual support = 19.7: HD3 PRO 52 - HN TRP 51 4.53 +/- 0.27 40.791% * 85.2931% (0.99 3.67 20.36) = 96.794% kept HB3 GLN 16 - HN TRP 51 9.29 +/- 3.32 13.237% * 5.6961% (0.41 0.59 0.51) = 2.098% kept HB3 ARG+ 53 - HN TRP 51 8.79 +/- 0.95 6.198% * 3.0867% (0.13 0.97 0.02) = 0.532% kept HB2 PRO 112 - HN TRP 51 14.56 +/- 6.82 14.434% * 0.3917% (0.18 0.09 0.10) = 0.157% kept HG2 GLU- 18 - HN TRP 51 12.57 +/- 1.26 2.254% * 2.3112% (0.41 0.24 0.02) = 0.145% kept HG2 PRO 112 - HN TRP 51 14.36 +/- 6.07 4.502% * 1.0008% (0.21 0.20 0.10) = 0.125% kept HD2 PRO 59 - HN TRP 51 8.05 +/- 1.45 9.430% * 0.3405% (0.72 0.02 3.22) = 0.089% HB VAL 94 - HN TRP 51 14.66 +/- 2.02 1.558% * 0.3221% (0.68 0.02 0.02) = 0.014% HB3 LYS+ 60 - HN TRP 51 11.99 +/- 1.32 2.477% * 0.1760% (0.37 0.02 0.02) = 0.012% HB3 ARG+ 84 - HN TRP 51 17.82 +/- 1.80 0.789% * 0.4678% (0.99 0.02 0.02) = 0.010% HB2 PRO 104 - HN TRP 51 18.16 +/- 4.35 1.342% * 0.2102% (0.45 0.02 0.02) = 0.008% HG3 LYS+ 120 - HN TRP 51 22.38 +/- 6.82 0.565% * 0.4067% (0.86 0.02 0.02) = 0.006% HB3 CYS 123 - HN TRP 51 22.25 +/- 8.57 1.884% * 0.1044% (0.22 0.02 0.02) = 0.005% HB3 LYS+ 72 - HN TRP 51 20.42 +/- 1.67 0.537% * 0.1928% (0.41 0.02 0.02) = 0.003% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 1319 (1.71, 7.21, 124.79 ppm): 4 chemical-shift based assignments, quality = 0.612, support = 3.41, residual support = 12.4: HG2 PRO 52 - HN TRP 51 6.49 +/- 0.74 27.783% * 63.2387% (0.45 4.76 20.36) = 59.805% kept HB2 GLN 16 - HN TRP 51 8.53 +/- 3.61 32.245% * 36.4461% (0.86 1.42 0.51) = 40.003% kept HD3 LYS+ 55 - HN TRP 51 7.31 +/- 2.90 32.940% * 0.1321% (0.22 0.02 4.86) = 0.148% kept HG13 ILE 19 - HN TRP 51 10.01 +/- 1.29 7.031% * 0.1831% (0.31 0.02 0.02) = 0.044% Reference assignment not found: HB3 GLU- 50 - HN TRP 51 Distance limit 4.67 A violated in 0 structures by 0.26 A, kept. Peak 1320 (0.80, 7.21, 124.79 ppm): 5 chemical-shift based assignments, quality = 0.709, support = 0.904, residual support = 0.449: QD1 ILE 100 - HN TRP 51 10.54 +/- 2.31 20.714% * 74.3985% (0.99 0.95 0.57) = 56.829% kept QD2 LEU 17 - HN TRP 51 5.90 +/- 2.21 48.771% * 23.4618% (0.34 0.87 0.30) = 42.196% kept QD2 LEU 67 - HN TRP 51 8.90 +/- 1.01 18.747% * 1.1512% (0.72 0.02 0.02) = 0.796% kept QD2 LEU 90 - HN TRP 51 16.14 +/- 2.73 3.637% * 0.7108% (0.45 0.02 0.02) = 0.095% QG1 VAL 94 - HN TRP 51 11.13 +/- 1.53 8.132% * 0.2777% (0.17 0.02 0.02) = 0.083% Distance limit 4.99 A violated in 4 structures by 0.76 A, kept. Peak 1321 (3.27, 9.28, 130.07 ppm): 4 chemical-shift based assignments, quality = 0.464, support = 6.04, residual support = 50.2: * HD3 ARG+ 22 - HN LEU 23 3.64 +/- 0.87 79.415% * 91.5376% (0.47 6.14 50.95) = 98.239% kept HD2 PRO 52 - HN LEU 23 8.34 +/- 2.18 17.017% * 7.5541% (0.39 0.60 7.41) = 1.737% kept HD3 ARG+ 53 - HN LEU 23 14.14 +/- 2.28 2.775% * 0.5119% (0.80 0.02 0.02) = 0.019% HE3 LYS+ 63 - HN LEU 23 20.03 +/- 2.44 0.794% * 0.3965% (0.62 0.02 0.02) = 0.004% Distance limit 4.62 A violated in 0 structures by 0.01 A, kept. Peak 1322 (1.21, 8.94, 125.29 ppm): 3 chemical-shift based assignments, quality = 0.936, support = 4.78, residual support = 114.1: * O HB3 ARG+ 22 - HN ARG+ 22 2.97 +/- 0.51 88.352% * 94.6704% (0.94 10.0 4.79 114.41) = 99.751% kept HG12 ILE 100 - HN ARG+ 22 9.09 +/- 1.10 3.845% * 5.2332% (0.73 1.0 1.42 0.13) = 0.240% kept HB2 LEU 67 - HN ARG+ 22 7.76 +/- 1.48 7.803% * 0.0964% (0.95 1.0 0.02 0.02) = 0.009% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 1323 (2.17, 8.94, 125.29 ppm): 10 chemical-shift based assignments, quality = 0.51, support = 3.48, residual support = 41.2: * HB VAL 99 - HN ARG+ 22 3.84 +/- 0.57 72.182% * 64.8419% (0.50 3.56 42.60) = 96.741% kept HG2 GLN 102 - HN ARG+ 22 10.77 +/- 1.78 4.620% * 31.6835% (0.77 1.14 0.02) = 3.025% kept HB VAL 47 - HN ARG+ 22 8.61 +/- 0.89 8.469% * 0.4478% (0.62 0.02 0.02) = 0.078% HG2 PRO 104 - HN ARG+ 22 13.74 +/- 3.63 3.491% * 0.6861% (0.95 0.02 0.02) = 0.050% HG2 PRO 112 - HN ARG+ 22 14.04 +/- 4.65 2.867% * 0.6662% (0.92 0.02 0.02) = 0.039% HB3 PRO 104 - HN ARG+ 22 14.22 +/- 3.36 2.781% * 0.3919% (0.54 0.02 0.02) = 0.023% HB2 ASP- 82 - HN ARG+ 22 14.26 +/- 1.78 2.020% * 0.5290% (0.73 0.02 0.02) = 0.022% HB3 GLU- 75 - HN ARG+ 22 15.11 +/- 1.60 1.622% * 0.3230% (0.45 0.02 0.02) = 0.011% HB3 LYS+ 78 - HN ARG+ 22 15.82 +/- 1.67 1.342% * 0.3369% (0.47 0.02 0.02) = 0.009% HG2 MET 126 - HN ARG+ 22 29.62 +/- 9.13 0.606% * 0.0937% (0.13 0.02 0.02) = 0.001% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 1324 (2.74, 8.94, 125.29 ppm): 2 chemical-shift based assignments, quality = 0.58, support = 4.83, residual support = 19.1: * HB3 PHE 21 - HN ARG+ 22 3.52 +/- 0.40 98.968% * 99.4114% (0.58 4.83 19.07) = 99.994% kept HB3 ASP- 115 - HN ARG+ 22 20.60 +/- 5.28 1.032% * 0.5886% (0.83 0.02 0.02) = 0.006% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 1325 (2.92, 8.94, 125.29 ppm): 5 chemical-shift based assignments, quality = 0.922, support = 4.01, residual support = 17.3: HB2 HIS+ 98 - HN ARG+ 22 5.06 +/- 1.63 80.975% * 97.2157% (0.92 4.02 17.30) = 99.769% kept HB3 ASN 57 - HN ARG+ 22 14.22 +/- 2.33 9.537% * 1.4750% (0.69 0.08 0.02) = 0.178% kept HE3 LYS+ 60 - HN ARG+ 22 16.66 +/- 2.59 3.881% * 0.4344% (0.83 0.02 0.02) = 0.021% HB2 CYS 121 - HN ARG+ 22 21.85 +/- 7.39 3.047% * 0.4738% (0.90 0.02 0.02) = 0.018% HE3 LYS+ 81 - HN ARG+ 22 19.70 +/- 1.44 2.560% * 0.4010% (0.77 0.02 0.02) = 0.013% Reference assignment not found: HB2 PHE 21 - HN ARG+ 22 Distance limit 5.22 A violated in 3 structures by 0.52 A, kept. Peak 1326 (1.65, 8.94, 125.29 ppm): 13 chemical-shift based assignments, quality = 0.854, support = 5.42, residual support = 101.3: * HG2 ARG+ 22 - HN ARG+ 22 3.40 +/- 0.87 41.616% * 60.2402% (0.94 5.90 114.41) = 84.318% kept HG LEU 23 - HN ARG+ 22 5.52 +/- 0.92 14.971% * 16.6223% (0.43 3.56 50.95) = 8.370% kept HG12 ILE 101 - HN ARG+ 22 5.72 +/- 1.38 16.004% * 9.5378% (0.36 2.44 11.27) = 5.134% kept HB ILE 100 - HN ARG+ 22 8.39 +/- 0.98 3.855% * 9.7050% (0.50 1.77 0.13) = 1.258% kept HB3 MET 97 - HN ARG+ 22 6.18 +/- 1.02 10.253% * 2.3509% (0.39 0.55 0.20) = 0.811% kept HB3 LYS+ 66 - HN ARG+ 22 10.76 +/- 2.03 2.407% * 1.0216% (0.54 0.17 0.02) = 0.083% HB ILE 68 - HN ARG+ 22 7.33 +/- 1.28 6.484% * 0.0711% (0.33 0.02 0.02) = 0.016% HG LEU 43 - HN ARG+ 22 10.24 +/- 1.31 2.455% * 0.0711% (0.33 0.02 0.02) = 0.006% HG3 ARG+ 84 - HN ARG+ 22 14.23 +/- 1.03 0.713% * 0.1593% (0.73 0.02 0.02) = 0.004% HB VAL 122 - HN ARG+ 22 21.63 +/- 6.99 0.268% * 0.0711% (0.33 0.02 0.02) = 0.001% HB3 LYS+ 81 - HN ARG+ 22 17.61 +/- 1.02 0.391% * 0.0464% (0.21 0.02 0.02) = 0.001% HG3 LYS+ 78 - HN ARG+ 22 16.70 +/- 1.62 0.483% * 0.0322% (0.15 0.02 0.02) = 0.001% HB3 MET 126 - HN ARG+ 22 28.69 +/- 9.15 0.100% * 0.0711% (0.33 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 1327 (1.35, 9.28, 130.07 ppm): 6 chemical-shift based assignments, quality = 0.329, support = 6.86, residual support = 49.9: HB2 ARG+ 22 - HN LEU 23 4.25 +/- 0.43 72.149% * 87.3181% (0.33 7.00 50.95) = 97.897% kept HB3 LYS+ 20 - HN LEU 23 8.39 +/- 0.79 11.608% * 11.1203% (0.47 0.62 0.52) = 2.006% kept QB ALA 11 - HN LEU 23 11.74 +/- 3.87 10.013% * 0.3281% (0.43 0.02 0.02) = 0.051% HB3 LEU 17 - HN LEU 23 11.03 +/- 1.66 4.976% * 0.5027% (0.66 0.02 0.02) = 0.039% HG3 LYS+ 81 - HN LEU 23 21.75 +/- 1.22 0.606% * 0.5860% (0.77 0.02 0.02) = 0.006% HG2 LYS+ 78 - HN LEU 23 21.57 +/- 1.58 0.648% * 0.1448% (0.19 0.02 0.02) = 0.001% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 1328 (1.39, 9.28, 130.07 ppm): 11 chemical-shift based assignments, quality = 0.836, support = 0.667, residual support = 0.388: HD3 LYS+ 20 - HN LEU 23 6.97 +/- 2.05 30.102% * 43.7026% (0.94 0.75 0.52) = 64.527% kept HG13 ILE 100 - HN LEU 23 9.90 +/- 2.49 16.873% * 24.4353% (0.69 0.57 0.12) = 20.222% kept HG13 ILE 68 - HN LEU 23 10.45 +/- 1.80 9.254% * 20.4147% (0.83 0.40 0.02) = 9.267% kept HB3 LYS+ 20 - HN LEU 23 8.39 +/- 0.79 14.205% * 7.3451% (0.19 0.62 0.52) = 5.118% kept QB ALA 93 - HN LEU 23 14.12 +/- 2.85 8.320% * 0.8634% (0.69 0.02 0.02) = 0.352% kept HG LEU 67 - HN LEU 23 11.71 +/- 1.64 6.742% * 0.8167% (0.66 0.02 0.02) = 0.270% kept QB ALA 11 - HN LEU 23 11.74 +/- 3.87 9.752% * 0.2647% (0.21 0.02 0.02) = 0.127% kept QG2 THR 39 - HN LEU 23 17.73 +/- 0.62 1.328% * 0.8167% (0.66 0.02 0.02) = 0.053% QB ALA 37 - HN LEU 23 19.56 +/- 0.70 0.975% * 0.5787% (0.47 0.02 0.02) = 0.028% HG2 LYS+ 78 - HN LEU 23 21.57 +/- 1.58 0.738% * 0.5787% (0.47 0.02 0.02) = 0.021% HD3 LYS+ 44 - HN LEU 23 16.45 +/- 1.31 1.711% * 0.1834% (0.15 0.02 0.02) = 0.015% Distance limit 4.82 A violated in 1 structures by 0.63 A, kept. Peak 1329 (1.65, 9.28, 130.07 ppm): 13 chemical-shift based assignments, quality = 0.7, support = 6.57, residual support = 96.8: * HG2 ARG+ 22 - HN LEU 23 4.75 +/- 0.68 24.956% * 63.3517% (0.93 6.79 50.95) = 51.312% kept HG LEU 23 - HN LEU 23 3.47 +/- 0.75 47.170% * 30.2778% (0.46 6.61 152.45) = 46.352% kept HG12 ILE 101 - HN LEU 23 5.84 +/- 1.03 16.293% * 4.0882% (0.39 1.06 0.13) = 2.162% kept HB ILE 100 - HN LEU 23 9.96 +/- 1.40 2.901% * 1.6358% (0.46 0.36 0.12) = 0.154% kept HB3 MET 97 - HN LEU 23 10.05 +/- 1.12 2.443% * 0.0706% (0.35 0.02 0.02) = 0.006% HB ILE 68 - HN LEU 23 11.03 +/- 1.35 1.757% * 0.0706% (0.35 0.02 0.02) = 0.004% HB3 LYS+ 66 - HN LEU 23 13.68 +/- 2.04 1.031% * 0.0990% (0.49 0.02 0.02) = 0.003% HB VAL 122 - HN LEU 23 20.86 +/- 6.75 1.334% * 0.0706% (0.35 0.02 0.02) = 0.003% HG LEU 43 - HN LEU 23 13.80 +/- 1.20 0.856% * 0.0706% (0.35 0.02 0.02) = 0.002% HG3 ARG+ 84 - HN LEU 23 17.70 +/- 1.00 0.437% * 0.1366% (0.68 0.02 0.02) = 0.002% HB3 MET 126 - HN LEU 23 27.62 +/- 8.97 0.322% * 0.0581% (0.29 0.02 0.02) = 0.001% HB3 LYS+ 81 - HN LEU 23 21.38 +/- 0.92 0.240% * 0.0372% (0.19 0.02 0.02) = 0.000% HG3 LYS+ 78 - HN LEU 23 20.93 +/- 1.64 0.260% * 0.0330% (0.16 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 1330 (1.61, 9.07, 116.60 ppm): 10 chemical-shift based assignments, quality = 0.977, support = 4.85, residual support = 13.4: * HB3 PRO 52 - HN GLU- 54 2.84 +/- 0.77 72.342% * 95.2931% (0.98 4.87 13.48) = 99.439% kept HD3 LYS+ 32 - HN GLU- 54 13.59 +/- 2.99 11.902% * 3.0247% (0.93 0.16 0.02) = 0.519% kept HB3 LYS+ 32 - HN GLU- 54 14.40 +/- 2.87 3.545% * 0.1908% (0.48 0.02 0.02) = 0.010% HB VAL 122 - HN GLU- 54 18.57 +/- 9.06 3.743% * 0.1758% (0.44 0.02 0.02) = 0.009% HG LEU 23 - HN GLU- 54 8.65 +/- 1.48 4.264% * 0.1337% (0.33 0.02 0.02) = 0.008% HG2 LYS+ 110 - HN GLU- 54 16.39 +/- 5.11 1.298% * 0.3843% (0.96 0.02 0.02) = 0.007% HG12 ILE 101 - HN GLU- 54 13.36 +/- 2.33 1.747% * 0.1612% (0.40 0.02 0.02) = 0.004% HG LEU 43 - HN GLU- 54 17.90 +/- 1.67 0.659% * 0.1758% (0.44 0.02 0.02) = 0.002% HB ILE 68 - HN GLU- 54 19.19 +/- 2.00 0.364% * 0.1758% (0.44 0.02 0.02) = 0.001% HG3 LYS+ 78 - HN GLU- 54 27.68 +/- 2.02 0.136% * 0.2847% (0.71 0.02 0.02) = 0.001% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 1331 (2.58, 8.88, 126.48 ppm): 4 chemical-shift based assignments, quality = 0.997, support = 4.64, residual support = 16.9: * O HB3 PRO 35 - HN ASP- 36 3.30 +/- 0.30 73.920% * 98.7077% (1.00 10.0 4.65 16.95) = 99.794% kept HB2 PHE 34 - HN ASP- 36 6.20 +/- 0.33 11.996% * 1.2330% (0.31 1.0 0.81 0.02) = 0.202% kept HG2 PRO 112 - HN ASP- 36 25.21 +/- 8.85 13.297% * 0.0187% (0.19 1.0 0.02 0.02) = 0.003% HG2 MET 118 - HN ASP- 36 28.56 +/-11.53 0.786% * 0.0406% (0.41 1.0 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 1332 (1.38, 8.17, 119.35 ppm): 12 chemical-shift based assignments, quality = 0.337, support = 5.79, residual support = 31.1: HB3 LEU 17 - HN GLN 16 5.26 +/- 0.55 34.898% * 94.2998% (0.34 5.85 31.40) = 99.006% kept QB ALA 11 - HN GLN 16 5.72 +/- 1.40 31.724% * 0.5349% (0.56 0.02 0.02) = 0.511% kept HB3 LYS+ 20 - HN GLN 16 10.99 +/- 2.29 11.353% * 0.4971% (0.52 0.02 0.02) = 0.170% kept HD3 LYS+ 20 - HN GLN 16 10.26 +/- 1.95 6.745% * 0.6490% (0.68 0.02 0.02) = 0.132% kept QB ALA 93 - HN GLN 16 10.22 +/- 1.73 6.579% * 0.3223% (0.34 0.02 0.02) = 0.064% QG2 THR 39 - HN GLN 16 15.22 +/- 1.57 1.573% * 0.9261% (0.96 0.02 0.02) = 0.044% HG13 ILE 68 - HN GLN 16 19.15 +/- 1.61 0.726% * 0.9364% (0.98 0.02 0.02) = 0.020% QB ALA 37 - HN GLN 16 14.07 +/- 2.04 2.581% * 0.1655% (0.17 0.02 0.02) = 0.013% HG2 LYS+ 78 - HN GLN 16 22.68 +/- 1.96 0.485% * 0.8195% (0.85 0.02 0.02) = 0.012% HG13 ILE 100 - HN GLN 16 19.14 +/- 2.49 1.150% * 0.3223% (0.34 0.02 0.02) = 0.011% HG LEU 67 - HN GLN 16 15.88 +/- 1.37 1.263% * 0.2916% (0.30 0.02 0.02) = 0.011% HG3 LYS+ 81 - HN GLN 16 19.03 +/- 1.78 0.922% * 0.2356% (0.25 0.02 0.02) = 0.007% Distance limit 4.85 A violated in 0 structures by 0.09 A, kept. Peak 1333 (0.94, 8.17, 119.35 ppm): 10 chemical-shift based assignments, quality = 0.834, support = 4.39, residual support = 27.6: QD1 LEU 17 - HN GLN 16 5.38 +/- 0.59 40.605% * 86.2622% (0.82 4.91 31.40) = 88.006% kept QG2 ILE 29 - HN GLN 16 5.61 +/- 1.68 41.439% * 11.4039% (0.93 0.57 0.02) = 11.873% kept QG2 VAL 99 - HN GLN 16 11.13 +/- 1.09 4.380% * 0.2549% (0.60 0.02 0.02) = 0.028% QG1 VAL 105 - HN GLN 16 18.99 +/- 3.94 2.468% * 0.3646% (0.85 0.02 0.02) = 0.023% QG2 VAL 62 - HN GLN 16 15.54 +/- 2.15 1.551% * 0.4194% (0.98 0.02 0.02) = 0.016% QG2 VAL 105 - HN GLN 16 18.90 +/- 4.13 1.846% * 0.3365% (0.79 0.02 0.02) = 0.016% HG3 LYS+ 110 - HN GLN 16 20.64 +/- 6.27 2.844% * 0.1884% (0.44 0.02 0.02) = 0.013% QG2 VAL 80 - HN GLN 16 12.22 +/- 1.21 3.285% * 0.1434% (0.34 0.02 0.02) = 0.012% QG2 VAL 73 - HN GLN 16 19.86 +/- 1.44 0.772% * 0.4056% (0.95 0.02 0.02) = 0.008% HG12 ILE 68 - HN GLN 16 19.77 +/- 1.53 0.810% * 0.2211% (0.52 0.02 0.02) = 0.005% Distance limit 4.60 A violated in 0 structures by 0.14 A, kept. Peak 1335 (1.17, 7.97, 120.59 ppm): 5 chemical-shift based assignments, quality = 0.882, support = 6.82, residual support = 200.3: * O HB2 LEU 43 - HN LEU 43 3.45 +/- 0.09 85.517% * 99.6966% (0.88 10.0 6.82 200.30) = 99.988% kept HB2 LEU 74 - HN LEU 43 7.36 +/- 0.65 9.778% * 0.0762% (0.67 1.0 0.02 0.02) = 0.009% HG3 PRO 59 - HN LEU 43 14.07 +/- 1.59 1.501% * 0.0920% (0.81 1.0 0.02 0.02) = 0.002% QB ALA 33 - HN LEU 43 11.22 +/- 0.49 2.563% * 0.0374% (0.33 1.0 0.02 0.02) = 0.001% QG2 THR 106 - HN LEU 43 19.34 +/- 3.20 0.641% * 0.0977% (0.87 1.0 0.02 0.02) = 0.001% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 1336 (0.89, 7.97, 120.59 ppm): 9 chemical-shift based assignments, quality = 0.787, support = 3.07, residual support = 18.6: QG2 VAL 40 - HN LEU 43 4.98 +/- 0.17 27.851% * 45.7848% (0.77 4.03 31.75) = 45.950% kept QG1 VAL 80 - HN LEU 43 4.63 +/- 0.72 35.748% * 28.8394% (0.88 2.21 8.10) = 37.151% kept QD1 LEU 67 - HN LEU 43 5.84 +/- 0.84 19.634% * 23.1561% (0.64 2.43 6.13) = 16.384% kept QG1 VAL 47 - HN LEU 43 7.29 +/- 0.37 8.892% * 1.5025% (0.71 0.14 0.62) = 0.481% kept HG3 LYS+ 117 - HN LEU 43 22.10 +/- 7.36 1.762% * 0.1696% (0.57 0.02 0.02) = 0.011% QG2 VAL 87 - HN LEU 43 15.55 +/- 1.82 1.173% * 0.2274% (0.77 0.02 0.02) = 0.010% QG2 ILE 100 - HN LEU 43 11.52 +/- 1.56 3.142% * 0.0584% (0.20 0.02 0.02) = 0.007% QG2 VAL 125 - HN LEU 43 24.17 +/- 8.07 0.556% * 0.2099% (0.71 0.02 0.02) = 0.004% QD1 LEU 90 - HN LEU 43 15.76 +/- 3.07 1.241% * 0.0519% (0.17 0.02 0.02) = 0.002% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 1337 (0.76, 7.97, 120.59 ppm): 3 chemical-shift based assignments, quality = 0.22, support = 5.19, residual support = 26.3: HG3 LYS+ 44 - HN LEU 43 4.43 +/- 0.27 80.264% * 97.5473% (0.22 5.21 26.37) = 99.663% kept HG3 LYS+ 66 - HN LEU 43 9.98 +/- 1.55 11.320% * 2.0063% (0.22 0.11 0.02) = 0.289% kept QG2 ILE 48 - HN LEU 43 9.68 +/- 0.52 8.415% * 0.4464% (0.26 0.02 0.02) = 0.048% Distance limit 4.65 A violated in 0 structures by 0.03 A, kept. Peak 1338 (1.98, 7.79, 116.60 ppm): 15 chemical-shift based assignments, quality = 0.999, support = 4.34, residual support = 32.9: * O HB2 PRO 86 - HN VAL 87 3.35 +/- 0.61 62.586% * 99.3978% (1.00 10.0 4.34 32.91) = 99.985% kept HG3 PRO 116 - HN VAL 87 24.35 +/-10.66 10.602% * 0.0248% (0.25 1.0 0.02 0.02) = 0.004% HB3 MET 118 - HN VAL 87 25.06 +/-12.02 9.707% * 0.0221% (0.22 1.0 0.02 0.02) = 0.003% HB2 GLU- 18 - HN VAL 87 8.82 +/- 2.89 9.013% * 0.0153% (0.15 1.0 0.02 0.02) = 0.002% HB2 LYS+ 108 - HN VAL 87 23.00 +/- 7.72 1.255% * 0.0940% (0.94 1.0 0.02 0.02) = 0.002% HG3 PRO 104 - HN VAL 87 26.40 +/- 5.93 0.433% * 0.0862% (0.87 1.0 0.02 0.02) = 0.001% HB2 HIS+ 14 - HN VAL 87 14.89 +/- 4.85 1.644% * 0.0221% (0.22 1.0 0.02 0.02) = 0.001% HB2 PRO 35 - HN VAL 87 16.29 +/- 3.59 1.495% * 0.0197% (0.20 1.0 0.02 0.02) = 0.000% HB3 GLU- 109 - HN VAL 87 24.54 +/- 7.74 0.761% * 0.0373% (0.37 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - HN VAL 87 23.34 +/- 7.17 0.495% * 0.0480% (0.48 1.0 0.02 0.02) = 0.000% HB VAL 13 - HN VAL 87 16.58 +/- 4.17 0.775% * 0.0276% (0.28 1.0 0.02 0.02) = 0.000% HB3 GLU- 56 - HN VAL 87 25.03 +/- 3.05 0.206% * 0.0940% (0.94 1.0 0.02 0.02) = 0.000% HB VAL 73 - HN VAL 87 23.27 +/- 1.96 0.243% * 0.0796% (0.80 1.0 0.02 0.02) = 0.000% HG3 PRO 112 - HN VAL 87 23.73 +/- 7.03 0.473% * 0.0174% (0.17 1.0 0.02 0.02) = 0.000% HB3 GLU- 75 - HN VAL 87 20.94 +/- 1.91 0.311% * 0.0139% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 1339 (4.78, 7.79, 116.60 ppm): 2 chemical-shift based assignments, quality = 0.919, support = 0.02, residual support = 0.02: HA ASN 15 - HN VAL 87 12.16 +/- 4.42 70.406% * 76.4148% (1.00 0.02 0.02) = 88.516% kept HA LEU 23 - HN VAL 87 19.11 +/- 1.96 29.594% * 23.5852% (0.31 0.02 0.02) = 11.484% kept Distance limit 4.64 A violated in 19 structures by 6.95 A, eliminated. Peak unassigned. Peak 1340 (1.77, 7.32, 121.07 ppm): 12 chemical-shift based assignments, quality = 0.951, support = 5.46, residual support = 114.3: * O HB2 ARG+ 84 - HN ARG+ 84 3.52 +/- 0.33 35.568% * 73.7430% (0.94 10.0 5.44 115.14) = 70.116% kept HG2 ARG+ 84 - HN ARG+ 84 2.95 +/- 0.74 51.743% * 21.0504% (0.96 1.0 5.60 115.14) = 29.117% kept HB3 GLU- 18 - HN ARG+ 84 9.49 +/- 2.25 5.830% * 4.8824% (0.98 1.0 1.28 2.34) = 0.761% kept HB2 LEU 17 - HN ARG+ 84 12.67 +/- 2.31 4.515% * 0.0379% (0.49 1.0 0.02 6.28) = 0.005% HB2 LYS+ 117 - HN ARG+ 84 25.32 +/-10.14 0.837% * 0.0194% (0.25 1.0 0.02 0.02) = 0.000% HG2 PRO 31 - HN ARG+ 84 17.61 +/- 2.92 0.319% * 0.0473% (0.61 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HN ARG+ 84 21.86 +/- 1.67 0.169% * 0.0504% (0.65 1.0 0.02 0.02) = 0.000% HB3 LYS+ 108 - HN ARG+ 84 23.36 +/- 6.84 0.412% * 0.0194% (0.25 1.0 0.02 0.02) = 0.000% HG3 LYS+ 63 - HN ARG+ 84 23.54 +/- 2.03 0.128% * 0.0504% (0.65 1.0 0.02 0.02) = 0.000% HG3 ARG+ 53 - HN ARG+ 84 25.40 +/- 1.92 0.099% * 0.0624% (0.80 1.0 0.02 0.02) = 0.000% HB3 LEU 23 - HN ARG+ 84 18.28 +/- 1.29 0.264% * 0.0174% (0.22 1.0 0.02 0.02) = 0.000% HB3 LYS+ 63 - HN ARG+ 84 23.68 +/- 1.31 0.115% * 0.0194% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 1341 (1.86, 7.32, 121.07 ppm): 11 chemical-shift based assignments, quality = 0.686, support = 5.76, residual support = 115.1: * O HB3 ARG+ 84 - HN ARG+ 84 3.20 +/- 0.41 87.588% * 99.0581% (0.69 10.0 5.77 115.14) = 99.982% kept HB VAL 94 - HN ARG+ 84 8.62 +/- 1.48 7.393% * 0.1439% (1.00 1.0 0.02 1.23) = 0.012% HB3 LYS+ 72 - HN ARG+ 84 13.18 +/- 1.91 1.719% * 0.1251% (0.87 1.0 0.02 0.02) = 0.002% HD3 PRO 52 - HN ARG+ 84 18.53 +/- 1.46 0.568% * 0.0933% (0.65 1.0 0.02 0.02) = 0.001% HB2 LYS+ 66 - HN ARG+ 84 16.98 +/- 1.31 0.708% * 0.0702% (0.49 1.0 0.02 0.02) = 0.001% HD2 PRO 59 - HN ARG+ 84 21.89 +/- 1.92 0.307% * 0.1442% (1.00 1.0 0.02 0.02) = 0.001% HB2 PRO 104 - HN ARG+ 84 25.52 +/- 5.22 0.303% * 0.1293% (0.90 1.0 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN ARG+ 84 28.48 +/-11.67 0.572% * 0.0593% (0.41 1.0 0.02 0.02) = 0.000% HB3 LYS+ 60 - HN ARG+ 84 25.65 +/- 1.20 0.189% * 0.1205% (0.83 1.0 0.02 0.02) = 0.000% HG2 PRO 112 - HN ARG+ 84 23.42 +/- 6.04 0.394% * 0.0276% (0.19 1.0 0.02 0.02) = 0.000% HB2 PRO 59 - HN ARG+ 84 23.56 +/- 2.54 0.259% * 0.0285% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 1342 (1.77, 7.32, 121.07 ppm): 12 chemical-shift based assignments, quality = 0.992, support = 5.46, residual support = 114.3: O HB2 ARG+ 84 - HN ARG+ 84 3.52 +/- 0.33 35.568% * 74.0477% (0.99 10.0 5.44 115.14) = 70.402% kept * HG2 ARG+ 84 - HN ARG+ 84 2.95 +/- 0.74 51.743% * 20.8574% (1.00 1.0 5.60 115.14) = 28.849% kept HB3 GLU- 18 - HN ARG+ 84 9.49 +/- 2.25 5.830% * 4.7736% (1.00 1.0 1.28 2.34) = 0.744% kept HB2 LEU 17 - HN ARG+ 84 12.67 +/- 2.31 4.515% * 0.0280% (0.37 1.0 0.02 6.28) = 0.003% HG2 PRO 31 - HN ARG+ 84 17.61 +/- 2.92 0.319% * 0.0542% (0.73 1.0 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN ARG+ 84 25.32 +/-10.14 0.837% * 0.0131% (0.17 1.0 0.02 0.02) = 0.000% HB3 LYS+ 108 - HN ARG+ 84 23.36 +/- 6.84 0.412% * 0.0255% (0.34 1.0 0.02 0.02) = 0.000% HG3 LYS+ 63 - HN ARG+ 84 23.54 +/- 2.03 0.128% * 0.0571% (0.76 1.0 0.02 0.02) = 0.000% HD3 PRO 59 - HN ARG+ 84 21.86 +/- 1.67 0.169% * 0.0393% (0.53 1.0 0.02 0.02) = 0.000% HG3 ARG+ 53 - HN ARG+ 84 25.40 +/- 1.92 0.099% * 0.0670% (0.90 1.0 0.02 0.02) = 0.000% HB3 LEU 23 - HN ARG+ 84 18.28 +/- 1.29 0.264% * 0.0115% (0.15 1.0 0.02 0.02) = 0.000% HB3 LYS+ 63 - HN ARG+ 84 23.68 +/- 1.31 0.115% * 0.0255% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 1343 (0.67, 8.76, 119.28 ppm): 8 chemical-shift based assignments, quality = 0.515, support = 4.35, residual support = 77.7: * QD1 ILE 19 - HN PHE 34 3.16 +/- 0.51 59.192% * 58.0432% (0.49 4.90 77.72) = 75.077% kept HG12 ILE 19 - HN PHE 34 4.49 +/- 0.92 28.314% * 40.1533% (0.61 2.72 77.72) = 24.843% kept QG2 VAL 94 - HN PHE 34 7.13 +/- 1.43 8.459% * 0.2755% (0.57 0.02 0.02) = 0.051% QG2 ILE 48 - HN PHE 34 12.94 +/- 1.34 1.214% * 0.4717% (0.97 0.02 0.02) = 0.013% QG1 VAL 62 - HN PHE 34 15.03 +/- 1.88 0.735% * 0.4824% (0.99 0.02 0.02) = 0.008% QG2 ILE 68 - HN PHE 34 15.73 +/- 1.06 0.556% * 0.2755% (0.57 0.02 0.02) = 0.003% QG2 ILE 101 - HN PHE 34 16.05 +/- 2.12 0.649% * 0.2325% (0.48 0.02 0.02) = 0.003% QG1 VAL 65 - HN PHE 34 14.16 +/- 1.45 0.881% * 0.0659% (0.14 0.02 0.02) = 0.001% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 1345 (0.67, 8.60, 125.48 ppm): 7 chemical-shift based assignments, quality = 0.432, support = 5.54, residual support = 38.7: * QD1 ILE 19 - HN LYS+ 20 4.43 +/- 0.34 33.228% * 36.9404% (0.37 6.50 46.43) = 41.668% kept HG12 ILE 19 - HN LYS+ 20 4.83 +/- 0.53 26.565% * 43.2863% (0.49 5.87 46.43) = 39.035% kept QG2 VAL 94 - HN LYS+ 20 4.87 +/- 1.19 29.922% * 18.9375% (0.45 2.79 6.26) = 19.236% kept QG2 ILE 101 - HN LYS+ 20 10.89 +/- 1.97 4.480% * 0.1245% (0.41 0.02 0.02) = 0.019% QG1 VAL 62 - HN LYS+ 20 14.15 +/- 2.82 1.816% * 0.2866% (0.94 0.02 0.02) = 0.018% QG2 ILE 68 - HN LYS+ 20 10.24 +/- 1.11 2.801% * 0.1358% (0.45 0.02 0.02) = 0.013% QG2 ILE 48 - HN LYS+ 20 13.37 +/- 0.47 1.187% * 0.2889% (0.95 0.02 0.02) = 0.012% Distance limit 3.93 A violated in 0 structures by 0.04 A, kept. Peak 1346 (1.75, 8.82, 121.40 ppm): 8 chemical-shift based assignments, quality = 0.764, support = 1.65, residual support = 3.72: HB2 LEU 17 - HN LYS+ 32 4.97 +/- 2.29 39.050% * 64.2604% (0.99 1.39 2.83) = 67.345% kept * HB3 GLU- 18 - HN LYS+ 32 5.70 +/- 1.91 37.728% * 31.8925% (0.31 2.21 5.61) = 32.292% kept HB3 LEU 23 - HN LYS+ 32 12.79 +/- 1.34 4.841% * 0.8619% (0.92 0.02 0.02) = 0.112% kept HB2 LYS+ 117 - HN LYS+ 32 21.38 +/- 8.86 3.267% * 0.8832% (0.94 0.02 0.02) = 0.077% HD3 PRO 59 - HN LYS+ 32 16.90 +/- 2.71 2.743% * 0.8619% (0.92 0.02 0.02) = 0.063% HB ILE 48 - HN LYS+ 32 14.24 +/- 1.55 2.151% * 0.7476% (0.80 0.02 0.02) = 0.043% HB2 ARG+ 84 - HN LYS+ 32 11.42 +/- 3.27 6.293% * 0.2328% (0.25 0.02 0.02) = 0.039% HG2 ARG+ 84 - HN LYS+ 32 13.20 +/- 2.90 3.927% * 0.2596% (0.28 0.02 0.02) = 0.027% Distance limit 4.74 A violated in 1 structures by 0.20 A, kept. Peak 1347 (0.40, 8.74, 120.07 ppm): 2 chemical-shift based assignments, quality = 0.779, support = 3.96, residual support = 20.8: * QD1 ILE 48 - HN VAL 62 2.39 +/- 0.69 85.578% * 65.2143% (0.78 4.12 20.81) = 91.752% kept HG12 ILE 48 - HN VAL 62 4.59 +/- 1.15 14.422% * 34.7857% (0.78 2.20 20.81) = 8.248% kept Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 1348 (4.78, 8.42, 120.11 ppm): 2 chemical-shift based assignments, quality = 0.434, support = 0.02, residual support = 0.02: HA ASN 15 - HN LYS+ 117 22.33 +/- 8.12 40.937% * 72.5341% (0.56 0.02 0.02) = 64.670% kept HA LEU 23 - HN LYS+ 117 18.99 +/- 5.24 59.063% * 27.4659% (0.21 0.02 0.02) = 35.330% kept Reference assignment not found: HA ASN 15 - HN ASN 15 Distance limit 4.23 A violated in 20 structures by 12.16 A, eliminated. Peak unassigned. Peaks: selected : 1169 with diagonal assignment : 122 without assignment possibility : 199 with one assignment possibility : 51 with multiple assignment possibilities : 797 with given assignment possibilities : 0 with unique volume contribution : 335 with multiple volume contributions : 513 eliminated by violation filter : 94 Peaks: selected : 1169 without assignment : 313 with assignment : 856 with unique assignment : 425 with multiple assignment : 431 with reference assignment : 783 with identical reference assignment : 394 with compatible reference assignment : 326 with incompatible reference assignment : 33 with additional reference assignment : 30 with additional assignment : 103 Atoms with eliminated volume contribution > 2.5: HN GLU- 12 2.7 HA ASN 15 9.4 HD22 ASN 15 4.2 HA ILE 19 3.0 HN LYS+ 20 3.0 HA LEU 23 3.5 HN SER 27 4.0 HN GLU- 75 4.4 HD21 ASN 89 4.0 HN LEU 90 4.0 HN ALA 91 3.0 HN GLY 92 3.0 HN LYS+ 108 3.0 HN LYS+ 113 5.0 HN LYS+ 117 5.0 HB2 ASN 119 4.5